problems reading Xeasy formatproblems reading Xeasy formatHi Edward, I've just started using relax and I thought I'd try calculating the NOE just to try it out. My data is in Xeasy text window format and I specified format='xeasy' as instructed by the manual. This is recognised when the script is executed but only the first 2 lines of input appear to be read and the rest of the data is skipped. No NOE value is calculated for any residue. What is the reason for this? Cheers, Steve Headey Here is a sample of the relevant input and output. INPUT 3 1 101.181 8.267 N 51 GLY HN 51 GLY 9.578e+03 0.00e+00 m 5 1 103.383 8.211 N 148 GLY HN 148 GLY 3.732e+03 0.00e+00 m 6 1 103.407 7.805 N 158 GLY HN 158 GLY 1.425e+04 0.00e+00 m 8 1 103.257 8.593 N 88 GLY HN 88 GLY 1.314e+04 0.00e+00 m 9 1 103.280 8.973 N 163 GLY HN 163 GLY 1.745e+04 0.00e+00 m OUTPUT relax> noe.read(run='noe', file='ref.list', dir=None, spectrum_type='ref', format='xeasy', heteronuc='N', proton='HN', int_col=None) Reference spectrum. XEasy formatted data file. Opening the file 'ref.list' for reading. Skipping the data: ['6', '1', '103.407', '7.805', 'N', '158', 'GLY', 'HN', '158', 'GLY', '1.425e+04', '0.00e+00', 'm'] Skipping the data: ['8', '1', '103.257', '8.593', 'N', '88', 'GLY', 'HN', '88', 'GLY', '1.314e+04', '0.00e+00', 'm'] Skipping the data: ['9', '1', '103.280', '8.973', 'N', '163', 'GLY', 'HN', '163', 'GLY', '1.745e+04', '0.00e+00', 'm']
Attachment:
ark.pdb
Description: ark.pdb
3 1 101.181 8.267 N 51 GLY HN 51 GLY 9.578e+03 0.00e+00 m 5 1 103.383 8.211 N 148 GLY HN 148 GLY 3.732e+03 0.00e+00 m 6 1 103.407 7.805 N 158 GLY HN 158 GLY 1.425e+04 0.00e+00 m 8 1 103.257 8.593 N 88 GLY HN 88 GLY 1.314e+04 0.00e+00 m 9 1 103.280 8.973 N 163 GLY HN 163 GLY 1.745e+04 0.00e+00 m 12 1 109.483 8.533 N 168 GLY HN 168 GLY 1.048e+04 0.00e+00 m 13 1 107.521 8.167 N 122 GLY HN 122 GLY 1.834e+04 0.00e+00 m 15 1 108.166 8.359 N 128 SER HN 128 SER 1.916e+04 0.00e+00 m 16 1 107.485 7.365 N 162 GLY HN 162 GLY 1.706e+04 0.00e+00 m 17 1 107.816 7.230 N 31 HIS HN 31 HIS 1.398e+04 0.00e+00 m 18 1 108.139 7.586 N 23 GLY HN 23 GLY 2.121e+04 0.00e+00 m 40 1 109.908 7.846 N 116 GLY HN 116 GLY 1.679e+04 0.00e+00 m 43 1 110.494 8.092 N 42 GLN HN 42 GLN 1.638e+04 0.00e+00 m 45 1 110.034 8.252 N -2 GLY HN -2 GLY 4.422e+04 0.00e+00 m 46 2 110.525 8.259 N 144 GLY HN 144 GLY 4.465e+03 0.00e+00 m 47 1 111.686 8.046 N 133 ARG HN 133 ARG 1.322e+04 0.00e+00 m 51 1 111.072 8.429 N 1 GLY HN 1 GLY 4.268e+04 0.00e+00 m 52 1 111.480 8.740 N 47 VAL HN 47 VAL 1.656e+04 0.00e+00 m 54 1 112.183 9.046 N 165 GLY HN 165 GLY 1.404e+04 0.00e+00 m 56 1 112.443 9.111 N 44 GLY HN 44 GLY 1.298e+04 0.00e+00 m 57 1 113.669 8.923 N 96 GLY HN 96 GLY 1.645e+04 0.00e+00 m 59 4 114.448 8.636 N 176 GLN HN 176 GLN 1.832e+04 0.00e+00 m 60 4 114.683 8.654 N 67 ASN HN 67 ASN 1.800e+04 0.00e+00 m 63 1 115.730 8.662 N -5 SER HN -5 SER 8.771e+03 0.00e+00 m 64 1 115.191 8.499 N 159 ILE HN 159 ILE 6.877e+03 0.00e+00 m 66 1 114.341 8.353 N 36 VAL HN 36 VAL 7.771e+03 0.00e+00 m 67 4 113.338 8.370 N 169 PHE HN 169 PHE 1.236e+04 0.00e+00 m 71 1 113.255 8.194 N 119 THR HN 119 THR 1.482e+04 0.00e+00 m 75 1 114.831 8.237 N 153 THR HN 153 THR 1.242e+04 0.00e+00 m 77 1 115.264 8.189 N -1 SER HN -1 SER 5.799e+04 0.00e+00 m 85 1 113.839 7.703 N 13 LYS HN 13 LYS 6.379e+03 0.00e+00 m 86 1 114.426 7.572 N 58 ASP HN 58 ASP 2.050e+04 0.00e+00 m 87 1 114.569 7.744 N 46 ASP HN 46 ASP 3.009e+04 0.00e+00 m 88 1 115.503 7.635 N 89 PHE HN 89 PHE 1.700e+04 0.00e+00 m 89 1 115.433 7.737 N 9 SER HN 9 SER 1.454e+04 0.00e+00 m 90 1 113.714 7.481 N 178 PHE HN 178 PHE 1.507e+04 0.00e+00 m 94 1 115.197 7.469 N 115 VAL HN 115 VAL 9.555e+03 0.00e+00 m 104 1 114.798 5.655 N 174 LYS HN 174 LYS 1.229e+04 0.00e+00 m 105 1 115.945 6.425 N 72 LEU HN 72 LEU 1.656e+04 0.00e+00 m 106 1 115.756 6.823 N 177 TYR HN 177 TYR 1.793e+04 0.00e+00 m 110 1 117.718 7.148 N 179 VAL HN 179 VAL 1.875e+04 0.00e+00 m 113 1 117.252 7.536 N 166 ARG HN 166 ARG 1.513e+04 0.00e+00 m 114 1 117.185 7.645 N 141 THR HN 141 THR 1.713e+04 0.00e+00 m 115 1 116.231 7.751 N 4 THR HN 4 THR 1.141e+04 0.00e+00 m 116 4 116.416 7.784 N 71 GLU HN 71 GLU 1.183e+04 0.00e+00 m 117 1 116.011 7.871 N 48 LEU HN 48 LEU 3.635e+03 0.00e+00 m 118 1 116.343 7.903 N 164 ASN HN 164 ASN 1.120e+04 0.00e+00 m 119 1 116.082 8.204 N 37 ILE HN 37 ILE 1.114e+04 0.00e+00 m 120 2 116.906 8.160 N 66 GLU HN 66 GLU 1.563e+04 0.00e+00 m 121 1 117.529 8.041 N 63 VAL HN 63 VAL 1.450e+04 0.00e+00 m 122 1 118.076 8.138 N 59 LYS HN 59 LYS 2.507e+04 0.00e+00 m 123 1 118.385 7.966 N 129 THR HN 129 THR 2.301e+04 0.00e+00 m 127 1 118.712 7.655 N 155 LYS HN 155 LYS 1.527e+04 0.00e+00 m 129 1 115.998 8.920 N 21 SER HN 21 SER 7.680e+03 0.00e+00 m 130 1 117.252 8.870 N 3 ASN HN 3 ASN 1.242e+04 0.00e+00 m 132 1 118.263 8.853 N 17 THR HN 17 THR 1.800e+03 0.00e+00 m 137 1 117.503 8.584 N 76 THR HN 76 THR 1.158e+04 0.00e+00 m 138 1 117.041 8.557 N 8 LEU HN 8 LEU 5.535e+03 0.00e+00 m 139 2 116.752 8.593 N 14 ASN HN 14 ASN 2.482e+03 0.00e+00 m 141 1 118.499 8.359 N 22 LYS HN 22 LYS 1.348e+04 0.00e+00 m 144 1 116.750 9.208 N 29 GLY HN 29 GLY 8.794e+03 0.00e+00 m 146 1 116.629 9.343 N 100 THR HN 100 THR 6.130e+03 0.00e+00 m 148 1 117.691 9.279 N 161 VAL HN 161 VAL 5.784e+03 0.00e+00 m 150 1 119.907 9.919 N 170 SER HN 170 SER 9.191e+03 0.00e+00 m 151 1 120.825 10.017 N 40 HIS HN 40 HIS 1.178e+04 0.00e+00 m 153 1 119.910 9.268 N 20 THR HN 20 THR 1.268e+04 0.00e+00 m 155 1 121.887 9.225 N 83 PHE HN 83 PHE 1.142e+04 0.00e+00 m 158 1 119.526 8.904 N 152 ALA HN 152 ALA 1.380e+04 0.00e+00 m 159 1 120.373 8.814 N 80 ASN HN 80 ASN 9.771e+03 0.00e+00 m 161 1 121.217 8.855 N 86 ILE HN 86 ILE 8.339e+03 0.00e+00 m 162 1 121.694 8.889 N 34 VAL HN 34 VAL 1.370e+04 0.00e+00 m 163 1 121.448 8.687 N 87 ARG HN 87 ARG 9.237e+03 0.00e+00 m 164 1 121.625 8.480 N 68 ILE HN 68 ILE 1.131e+04 0.00e+00 m 165 4 121.052 8.494 N 5 GLU HN 5 GLU 1.593e+04 0.00e+00 m 166 4 121.276 8.517 N 78 ASP HN 78 ASP 1.266e+04 0.00e+00 m 167 4 120.137 8.356 N 81 GLU HN 81 GLU 1.418e+04 0.00e+00 m 168 2 120.190 8.320 N -3 PHE HN -3 PHE 5.553e+04 0.00e+00 m 169 1 120.415 8.272 N 156 ILE HN 156 ILE 1.247e+04 0.00e+00 m 172 4 121.144 8.348 N 82 LYS HN 82 LYS 1.606e+04 0.00e+00 m 173 4 121.233 8.398 N 45 ASP HN 45 ASP 1.913e+04 0.00e+00 m 175 1 119.202 8.325 N 60 TYR HN 60 TYR 1.174e+04 0.00e+00 m 184 1 120.073 7.678 N 94 LEU HN 94 LEU 1.652e+04 0.00e+00 m 185 1 120.624 7.739 N 52 GLN HN 52 GLN 2.494e+04 0.00e+00 m 186 1 119.728 7.970 N 95 GLU HN 95 GLU 2.275e+04 0.00e+00 m 187 1 121.260 7.548 N 10 LEU HN 10 LEU 1.282e+04 0.00e+00 m 188 1 119.308 7.220 N 79 ARG HN 79 ARG 1.488e+04 0.00e+00 m 192 1 119.880 7.458 N 97 VAL HN 97 VAL 1.786e+04 0.00e+00 m 193 2 120.522 7.416 N 137 TYR HN 137 TYR 1.641e+04 0.00e+00 m 197 1 121.011 7.313 N 15 ILE HN 15 ILE 9.884e+03 0.00e+00 m 199 4 121.877 7.400 N 90 ILE HN 90 ILE 1.882e+04 0.00e+00 m 200 1 121.757 6.920 N 41 ALA HN 41 ALA 2.095e+04 0.00e+00 m 205 1 122.071 7.227 N 70 LEU HN 70 LEU 7.248e+03 0.00e+00 m 207 1 123.221 7.557 N 139 TYR HN 139 TYR 1.575e+04 0.00e+00 m 208 1 124.878 7.537 N 39 THR HN 39 THR 1.171e+04 0.00e+00 m 209 1 124.071 7.903 N 172 GLN HN 172 GLN 1.176e+04 0.00e+00 m 210 1 123.209 8.079 N 125 ASN HN 125 ASN 1.927e+04 0.00e+00 m 211 1 123.525 8.267 N 132 ASN HN 132 ASN 1.110e+04 0.00e+00 m 212 1 122.734 8.317 N 7 ALA HN 7 ALA 1.192e+04 0.00e+00 m 213 1 122.259 8.853 N 157 PHE HN 157 PHE 9.453e+03 0.00e+00 m 215 1 123.351 8.808 N -4 GLU HN -4 GLU 7.035e+04 0.00e+00 m 216 1 123.082 8.734 N 62 LEU HN 62 LEU 1.232e+04 0.00e+00 m 217 4 123.301 8.532 N 114 GLU HN 114 GLU 2.314e+04 0.00e+00 m 218 1 122.728 8.453 N 91 SER HN 91 SER 1.308e+04 0.00e+00 m 219 1 123.051 8.416 N 93 ASP HN 93 ASP 1.654e+04 0.00e+00 m 221 1 124.341 8.497 N 69 ASN HN 69 ASN 1.200e+04 0.00e+00 m 222 1 124.224 8.682 N 16 MET HN 16 MET 3.573e+03 0.00e+00 m 223 1 124.319 8.779 N 84 ARG HN 84 ARG 8.578e+03 0.00e+00 m 224 1 124.278 8.957 N 92 GLU HN 92 GLU 1.729e+04 0.00e+00 m 225 1 124.838 8.905 N 131 THR HN 131 THR 1.420e+04 0.00e+00 m 227 1 125.125 8.596 N 180 GLU HN 180 GLU 4.409e+04 0.00e+00 m 228 1 123.799 9.176 N 175 LYS HN 175 LYS 1.559e+04 0.00e+00 m 229 2 124.139 9.321 N 19 THR HN 19 THR 9.271e+03 0.00e+00 m 231 1 123.924 9.617 N 35 CYS HN 35 CYS 1.158e+04 0.00e+00 m 232 1 122.701 9.371 N 49 VAL HN 49 VAL 8.805e+03 0.00e+00 m 233 1 124.336 9.969 N 151 CYS HN 151 CYS 1.170e+04 0.00e+00 m 236 1 122.925 10.217 N 32 ASP HN 32 ASP 8.930e+03 0.00e+00 m 237 1 125.813 10.415 N 160 HIS HN 160 HIS 2.312e+03 0.00e+00 m 239 1 125.639 9.787 N 135 ILE HN 135 ILE 9.350e+03 0.00e+00 m 240 1 126.127 9.604 N 138 ASP HN 138 ASP 1.229e+04 0.00e+00 m 241 1 127.686 9.470 N 136 ARG HN 136 ARG 9.714e+03 0.00e+00 m 243 1 126.477 9.349 N 101 LEU HN 101 LEU 8.112e+03 0.00e+00 m 244 1 126.665 9.284 N 75 LEU HN 75 LEU 1.068e+04 0.00e+00 m 247 1 125.688 9.337 N 171 ALA HN 171 ALA 7.669e+03 0.00e+00 m 248 1 126.230 9.181 N 77 LEU HN 77 LEU 9.407e+03 0.00e+00 m 250 1 125.827 8.968 N 64 ASP HN 64 ASP 1.229e+04 0.00e+00 m 251 1 126.503 9.043 N 120 MET HN 120 MET 1.788e+04 0.00e+00 m 252 4 127.319 8.943 N 102 VAL HN 102 VAL 5.640e+03 0.00e+00 m 253 4 127.516 8.984 N 113 LEU HN 113 LEU 1.139e+04 0.00e+00 m 254 1 125.183 8.389 N 56 VAL HN 56 VAL 1.495e+04 0.00e+00 m 256 1 125.612 8.356 N 33 ARG HN 33 ARG 1.168e+04 0.00e+00 m 257 1 126.385 8.283 N 98 ASP HN 98 ASP 1.859e+04 0.00e+00 m 262 1 127.794 8.850 N 53 LYS HN 53 LYS 1.996e+04 0.00e+00 m 263 4 127.511 8.932 N 124 ILE HN 124 ILE 1.532e+04 0.00e+00 m 264 1 126.549 8.799 N 30 ILE HN 30 ILE 7.112e+03 0.00e+00 m 265 1 126.253 8.883 N 55 ARG HN 55 ARG 1.602e+04 0.00e+00 m 268 1 126.036 8.720 N 85 ASP HN 85 ASP 8.476e+03 0.00e+00 m 274 1 128.064 8.088 N 123 LEU HN 123 LEU 1.895e+04 0.00e+00 m 275 1 125.555 7.285 N 126 LEU HN 126 LEU 1.482e+04 0.00e+00 m 276 1 129.338 7.375 N 140 ALA HN 140 ALA 1.450e+04 0.00e+00 m 277 1 129.044 8.815 N 57 LYS HN 57 LYS 1.224e+04 0.00e+00 m 278 1 130.995 9.338 N 54 ILE HN 54 ILE 1.157e+04 0.00e+00 m 279 1 130.770 9.648 N 18 ILE HN 18 ILE 6.234e+03 0.00e+00 m 280 1 128.980 9.853 N 50 ASN HN 50 ASN 1.051e+04 0.00e+00 m 282 1 132.831 9.415 N 121 ALA HN 121 ALA 8.248e+03 0.00e+00 m 283 1 132.827 8.923 N 150 LEU HN 150 LEU 8.510e+03 0.00e+00 m 286 1 115.011 10.529 N 147 GLY HN 147 GLY 1.860e+03 0.00e+00 m 288 4 113.101 8.366 N 134 MET HN 134 MET 1.472e+04 0.00e+00 m 295 4 120.983 8.471 N 6 PHE HN 6 PHE 1.450e+04 0.00e+00 m 297 4 122.000 7.392 N 28 LEU HN 28 LEU 1.346e+04 0.00e+00 m 356 4 117.213 8.172 N 167 GLN HN 167 GLN 1.187e+04 0.00e+00 m 468 1 127.287 8.622 N 74 VAL HN 74 VAL 1.138e+04 0.00e+00 m 469 1 118.573 8.561 N 73 THR HN 73 THR 1.416e+04 0.00e+00 m 476 1 115.690 8.176 N 146 CYS HN 146 CYS 5.294e+03 0.00e+00 m 480 4 124.330 9.324 N 149 VAL HN 149 VAL 3.743e+03 0.00e+00 m 621 4 123.158 8.530 N 61 LYS HN 61 LYS 1.123e+04 0.00e+00 m 632 1 119.079 8.875 N 127 SER HN 127 SER 1.340e+04 0.00e+00 m 648 4 127.324 8.024 N 99 ALA HN 99 ALA 1.529e+04 0.00e+00 m 656 4 117.256 8.217 N 24 GLU HN 24 GLU 3.749e+03 0.00e+00 m 659 1 120.457 9.428 N 25 PHE HN 25 PHE 7.460e+02 0.00e+00 m 660 1 123.588 8.445 N 181 LYS HN 181 LYS 5.754e+04 0.00e+00 m 661 1 127.440 8.029 N 182 GLN HN 182 GLN 9.641e+04 0.00e+00 m
3 1 101.181 8.267 N 51 GLY HN 51 GLY 7.794e+03 0.00e+00 m 5 1 103.383 8.211 N 148 GLY HN 148 GLY 2.663e+03 0.00e+00 m 6 1 103.407 7.805 N 158 GLY HN 158 GLY 1.150e+04 0.00e+00 m 8 1 103.257 8.593 N 88 GLY HN 88 GLY 1.130e+04 0.00e+00 m 9 1 103.280 8.973 N 163 GLY HN 163 GLY 1.404e+04 0.00e+00 m 12 1 109.483 8.533 N 168 GLY HN 168 GLY 8.555e+03 0.00e+00 m 13 1 107.521 8.167 N 122 GLY HN 122 GLY 1.303e+04 0.00e+00 m 15 1 108.166 8.359 N 128 SER HN 128 SER 1.450e+04 0.00e+00 m 16 1 107.485 7.365 N 162 GLY HN 162 GLY 1.385e+04 0.00e+00 m 17 1 107.816 7.230 N 31 HIS HN 31 HIS 1.181e+04 0.00e+00 m 18 1 108.139 7.586 N 23 GLY HN 23 GLY 1.495e+04 0.00e+00 m 40 1 109.908 7.846 N 116 GLY HN 116 GLY 1.319e+04 0.00e+00 m 43 1 110.494 8.092 N 42 GLN HN 42 GLN 1.276e+04 0.00e+00 m 45 1 110.034 8.252 N -2 GLY HN -2 GLY 5.351e+03 0.00e+00 m 46 2 110.525 8.259 N 144 GLY HN 144 GLY -6.070e+02 0.00e+00 m 47 1 111.686 8.046 N 133 ARG HN 133 ARG 1.105e+04 0.00e+00 m 51 1 111.072 8.429 N 1 GLY HN 1 GLY 8.680e+03 0.00e+00 m 52 1 111.480 8.740 N 47 VAL HN 47 VAL 1.385e+04 0.00e+00 m 54 1 112.183 9.046 N 165 GLY HN 165 GLY 1.131e+04 0.00e+00 m 56 1 112.443 9.111 N 44 GLY HN 44 GLY 1.072e+04 0.00e+00 m 57 1 113.669 8.923 N 96 GLY HN 96 GLY 1.117e+04 0.00e+00 m 59 4 114.448 8.636 N 176 GLN HN 176 GLN 1.345e+04 0.00e+00 m 60 4 114.683 8.654 N 67 ASN HN 67 ASN 1.348e+04 0.00e+00 m 63 1 115.730 8.662 N -5 SER HN -5 SER -6.548e+03 0.00e+00 m 64 1 115.191 8.499 N 159 ILE HN 159 ILE 5.455e+03 0.00e+00 m 66 1 114.341 8.353 N 36 VAL HN 36 VAL 5.929e+03 0.00e+00 m 67 4 113.338 8.370 N 169 PHE HN 169 PHE 1.022e+04 0.00e+00 m 71 1 113.255 8.194 N 119 THR HN 119 THR 1.303e+04 0.00e+00 m 75 1 114.831 8.237 N 153 THR HN 153 THR 8.850e+03 0.00e+00 m 77 1 115.264 8.189 N -1 SER HN -1 SER 1.418e+04 0.00e+00 m 85 1 113.839 7.703 N 13 LYS HN 13 LYS 4.493e+03 0.00e+00 m 86 1 114.426 7.572 N 58 ASP HN 58 ASP 1.468e+04 0.00e+00 m 87 1 114.569 7.744 N 46 ASP HN 46 ASP 2.426e+04 0.00e+00 m 88 1 115.503 7.635 N 89 PHE HN 89 PHE 1.277e+04 0.00e+00 m 89 1 115.433 7.737 N 9 SER HN 9 SER 1.228e+04 0.00e+00 m 90 1 113.714 7.481 N 178 PHE HN 178 PHE 1.184e+04 0.00e+00 m 94 1 115.197 7.469 N 115 VAL HN 115 VAL 6.757e+03 0.00e+00 m 104 1 114.798 5.655 N 174 LYS HN 174 LYS 9.805e+03 0.00e+00 m 105 1 115.945 6.425 N 72 LEU HN 72 LEU 1.377e+04 0.00e+00 m 106 1 115.756 6.823 N 177 TYR HN 177 TYR 1.432e+04 0.00e+00 m 110 1 117.718 7.148 N 179 VAL HN 179 VAL 9.294e+03 0.00e+00 m 113 1 117.252 7.536 N 166 ARG HN 166 ARG 1.078e+04 0.00e+00 m 114 1 117.185 7.645 N 141 THR HN 141 THR 1.269e+04 0.00e+00 m 115 1 116.231 7.751 N 4 THR HN 4 THR 8.953e+03 0.00e+00 m 116 4 116.416 7.784 N 71 GLU HN 71 GLU 9.350e+03 0.00e+00 m 117 1 116.011 7.871 N 48 LEU HN 48 LEU 4.022e+03 0.00e+00 m 118 1 116.343 7.903 N 164 ASN HN 164 ASN 8.987e+03 0.00e+00 m 119 1 116.082 8.204 N 37 ILE HN 37 ILE 9.066e+03 0.00e+00 m 120 2 116.906 8.160 N 66 GLU HN 66 GLU 1.205e+04 0.00e+00 m 121 1 117.529 8.041 N 63 VAL HN 63 VAL 1.163e+04 0.00e+00 m 122 1 118.076 8.138 N 59 LYS HN 59 LYS 1.872e+04 0.00e+00 m 123 1 118.385 7.966 N 129 THR HN 129 THR 1.620e+04 0.00e+00 m 127 1 118.712 7.655 N 155 LYS HN 155 LYS 1.293e+04 0.00e+00 m 129 1 115.998 8.920 N 21 SER HN 21 SER 6.789e+03 0.00e+00 m 130 1 117.252 8.870 N 3 ASN HN 3 ASN 7.567e+03 0.00e+00 m 132 1 118.263 8.853 N 17 THR HN 17 THR 1.630e+03 0.00e+00 m 137 1 117.503 8.584 N 76 THR HN 76 THR 9.544e+03 0.00e+00 m 138 1 117.041 8.557 N 8 LEU HN 8 LEU 3.579e+03 0.00e+00 m 139 2 116.752 8.593 N 14 ASN HN 14 ASN 2.243e+03 0.00e+00 m 141 1 118.499 8.359 N 22 LYS HN 22 LYS 1.070e+04 0.00e+00 m 144 1 116.750 9.208 N 29 GLY HN 29 GLY 6.990e+03 0.00e+00 m 146 1 116.629 9.343 N 100 THR HN 100 THR 5.519e+03 0.00e+00 m 148 1 117.691 9.279 N 161 VAL HN 161 VAL 5.198e+03 0.00e+00 m 150 1 119.907 9.919 N 170 SER HN 170 SER 6.805e+03 0.00e+00 m 151 1 120.825 10.017 N 40 HIS HN 40 HIS 1.019e+04 0.00e+00 m 153 1 119.910 9.268 N 20 THR HN 20 THR 9.913e+03 0.00e+00 m 155 1 121.887 9.225 N 83 PHE HN 83 PHE 9.123e+03 0.00e+00 m 158 1 119.526 8.904 N 152 ALA HN 152 ALA 1.073e+04 0.00e+00 m 159 1 120.373 8.814 N 80 ASN HN 80 ASN 6.363e+03 0.00e+00 m 161 1 121.217 8.855 N 86 ILE HN 86 ILE 6.500e+03 0.00e+00 m 162 1 121.694 8.889 N 34 VAL HN 34 VAL 1.115e+04 0.00e+00 m 163 1 121.448 8.687 N 87 ARG HN 87 ARG 8.407e+03 0.00e+00 m 164 1 121.625 8.480 N 68 ILE HN 68 ILE 8.396e+03 0.00e+00 m 165 4 121.052 8.494 N 5 GLU HN 5 GLU 1.212e+04 0.00e+00 m 166 4 121.276 8.517 N 78 ASP HN 78 ASP 8.885e+03 0.00e+00 m 167 4 120.137 8.356 N 81 GLU HN 81 GLU 6.082e+03 0.00e+00 m 168 2 120.190 8.320 N -3 PHE HN -3 PHE -2.518e+03 0.00e+00 m 169 1 120.415 8.272 N 156 ILE HN 156 ILE 9.589e+03 0.00e+00 m 172 4 121.144 8.348 N 82 LYS HN 82 LYS 7.396e+03 0.00e+00 m 173 4 121.233 8.398 N 45 ASP HN 45 ASP 1.404e+04 0.00e+00 m 175 1 119.202 8.325 N 60 TYR HN 60 TYR 8.635e+03 0.00e+00 m 184 1 120.073 7.678 N 94 LEU HN 94 LEU 1.086e+04 0.00e+00 m 185 1 120.624 7.739 N 52 GLN HN 52 GLN 1.866e+04 0.00e+00 m 186 1 119.728 7.970 N 95 GLU HN 95 GLU 1.713e+04 0.00e+00 m 187 1 121.260 7.548 N 10 LEU HN 10 LEU 1.014e+04 0.00e+00 m 188 1 119.308 7.220 N 79 ARG HN 79 ARG 1.088e+04 0.00e+00 m 192 1 119.880 7.458 N 97 VAL HN 97 VAL 1.366e+04 0.00e+00 m 193 2 120.522 7.416 N 137 TYR HN 137 TYR 1.232e+04 0.00e+00 m 197 1 121.011 7.313 N 15 ILE HN 15 ILE 8.498e+03 0.00e+00 m 199 4 121.877 7.400 N 90 ILE HN 90 ILE 1.425e+04 0.00e+00 m 200 1 121.757 6.920 N 41 ALA HN 41 ALA 1.679e+04 0.00e+00 m 205 1 122.071 7.227 N 70 LEU HN 70 LEU 5.897e+03 0.00e+00 m 207 1 123.221 7.557 N 139 TYR HN 139 TYR 1.203e+04 0.00e+00 m 208 1 124.878 7.537 N 39 THR HN 39 THR 9.703e+03 0.00e+00 m 209 1 124.071 7.903 N 172 GLN HN 172 GLN 9.112e+03 0.00e+00 m 210 1 123.209 8.079 N 125 ASN HN 125 ASN 1.538e+04 0.00e+00 m 211 1 123.525 8.267 N 132 ASN HN 132 ASN 8.646e+03 0.00e+00 m 212 1 122.734 8.317 N 7 ALA HN 7 ALA 7.612e+03 0.00e+00 m 213 1 122.259 8.853 N 157 PHE HN 157 PHE 7.521e+03 0.00e+00 m 215 1 123.351 8.808 N -4 GLU HN -4 GLU -1.743e+04 0.00e+00 m 216 1 123.082 8.734 N 62 LEU HN 62 LEU 5.367e+03 0.00e+00 m 217 4 123.301 8.532 N 114 GLU HN 114 GLU 1.747e+04 0.00e+00 m 218 1 122.728 8.453 N 91 SER HN 91 SER 1.033e+04 0.00e+00 m 219 1 123.051 8.416 N 93 ASP HN 93 ASP 1.295e+04 0.00e+00 m 221 1 124.341 8.497 N 69 ASN HN 69 ASN 9.248e+03 0.00e+00 m 222 1 124.224 8.682 N 16 MET HN 16 MET 3.470e+03 0.00e+00 m 223 1 124.319 8.779 N 84 ARG HN 84 ARG 6.387e+03 0.00e+00 m 224 1 124.278 8.957 N 92 GLU HN 92 GLU 1.236e+04 0.00e+00 m 225 1 124.838 8.905 N 131 THR HN 131 THR 1.158e+04 0.00e+00 m 227 1 125.125 8.596 N 180 GLU HN 180 GLU 1.452e+04 0.00e+00 m 228 1 123.799 9.176 N 175 LYS HN 175 LYS 1.181e+04 0.00e+00 m 229 2 124.139 9.321 N 19 THR HN 19 THR 7.010e+03 0.00e+00 m 231 1 123.924 9.617 N 35 CYS HN 35 CYS 9.044e+03 0.00e+00 m 232 1 122.701 9.371 N 49 VAL HN 49 VAL 7.726e+03 0.00e+00 m 233 1 124.336 9.969 N 151 CYS HN 151 CYS 9.498e+03 0.00e+00 m 236 1 122.925 10.217 N 32 ASP HN 32 ASP 6.925e+03 0.00e+00 m 237 1 125.813 10.415 N 160 HIS HN 160 HIS 1.743e+03 0.00e+00 m 239 1 125.639 9.787 N 135 ILE HN 135 ILE 7.453e+03 0.00e+00 m 240 1 126.127 9.604 N 138 ASP HN 138 ASP 9.566e+03 0.00e+00 m 241 1 127.686 9.470 N 136 ARG HN 136 ARG 8.430e+03 0.00e+00 m 243 1 126.477 9.349 N 101 LEU HN 101 LEU 7.123e+03 0.00e+00 m 244 1 126.665 9.284 N 75 LEU HN 75 LEU 8.612e+03 0.00e+00 m 247 1 125.688 9.337 N 171 ALA HN 171 ALA 6.700e+03 0.00e+00 m 248 1 126.230 9.181 N 77 LEU HN 77 LEU 7.305e+03 0.00e+00 m 250 1 125.827 8.968 N 64 ASP HN 64 ASP 8.975e+03 0.00e+00 m 251 1 126.503 9.043 N 120 MET HN 120 MET 1.370e+04 0.00e+00 m 252 4 127.319 8.943 N 102 VAL HN 102 VAL 5.102e+03 0.00e+00 m 253 4 127.516 8.984 N 113 LEU HN 113 LEU 8.055e+03 0.00e+00 m 254 1 125.183 8.389 N 56 VAL HN 56 VAL 8.521e+03 0.00e+00 m 256 1 125.612 8.356 N 33 ARG HN 33 ARG 7.589e+03 0.00e+00 m 257 1 126.385 8.283 N 98 ASP HN 98 ASP 1.302e+04 0.00e+00 m 262 1 127.794 8.850 N 53 LYS HN 53 LYS 1.591e+04 0.00e+00 m 263 4 127.511 8.932 N 124 ILE HN 124 ILE 1.264e+04 0.00e+00 m 264 1 126.549 8.799 N 30 ILE HN 30 ILE 6.178e+03 0.00e+00 m 265 1 126.253 8.883 N 55 ARG HN 55 ARG 1.321e+04 0.00e+00 m 268 1 126.036 8.720 N 85 ASP HN 85 ASP 6.218e+03 0.00e+00 m 274 1 128.064 8.088 N 123 LEU HN 123 LEU 1.613e+04 0.00e+00 m 275 1 125.555 7.285 N 126 LEU HN 126 LEU 1.215e+04 0.00e+00 m 276 1 129.338 7.375 N 140 ALA HN 140 ALA 1.125e+04 0.00e+00 m 277 1 129.044 8.815 N 57 LYS HN 57 LYS 9.794e+03 0.00e+00 m 278 1 130.995 9.338 N 54 ILE HN 54 ILE 8.532e+03 0.00e+00 m 279 1 130.770 9.648 N 18 ILE HN 18 ILE 4.811e+03 0.00e+00 m 280 1 128.980 9.853 N 50 ASN HN 50 ASN 8.975e+03 0.00e+00 m 282 1 132.831 9.415 N 121 ALA HN 121 ALA 6.837e+03 0.00e+00 m 283 1 132.827 8.923 N 150 LEU HN 150 LEU 7.601e+03 0.00e+00 m 286 1 115.011 10.529 N 147 GLY HN 147 GLY 8.810e+02 0.00e+00 m 288 4 113.101 8.366 N 134 MET HN 134 MET 1.239e+04 0.00e+00 m 295 4 120.983 8.471 N 6 PHE HN 6 PHE 1.149e+04 0.00e+00 m 297 4 122.000 7.392 N 28 LEU HN 28 LEU 1.173e+04 0.00e+00 m 356 4 117.213 8.172 N 167 GLN HN 167 GLN 8.794e+03 0.00e+00 m 468 1 127.287 8.622 N 74 VAL HN 74 VAL 8.919e+03 0.00e+00 m 469 1 118.573 8.561 N 73 THR HN 73 THR 1.017e+04 0.00e+00 m 476 1 115.690 8.176 N 146 CYS HN 146 CYS 3.269e+03 0.00e+00 m 480 4 124.330 9.324 N 149 VAL HN 149 VAL 2.683e+03 0.00e+00 m 621 4 123.158 8.530 N 61 LYS HN 61 LYS 7.703e+03 0.00e+00 m 632 1 119.079 8.875 N 127 SER HN 127 SER 1.089e+04 0.00e+00 m 648 4 127.324 8.024 N 99 ALA HN 99 ALA -3.357e+03 0.00e+00 m 656 4 117.256 8.217 N 24 GLU HN 24 GLU 1.979e+03 0.00e+00 m 659 1 120.457 9.428 N 25 PHE HN 25 PHE 7.270e+02 0.00e+00 m 660 1 123.588 8.445 N 181 LYS HN 181 LYS 4.726e+03 0.00e+00 m 661 1 127.440 8.029 N 182 GLN HN 182 GLN -1.736e+04 0.00e+00 m
Attachment:
noe.py
Description: noe.py