USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 303 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 127 LYS NZ :NH3+ 166:sc= 1.03 (180deg=0) USER MOD Set 1.2: A 128 SER OG : rot 180:sc= 0.877 USER MOD Set 2.1: A 98 TYR OH : rot 30:sc= -0.299 USER MOD Set 2.2: A 114 THR OG1 : rot 168:sc= -0.0435 USER MOD Set 3.1: A 97 SER OG : rot 111:sc= 0.252 USER MOD Set 3.2: A 107 THR OG1 : rot 180:sc= 0.241 USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 TYR OH : rot 180:sc= 0 USER MOD Single : A 102 ASN : amide:sc= 0.782 K(o=0.78,f=-0.16) USER MOD Single : A 105 THR OG1 : rot 180:sc= 0 USER MOD Single : A 106 LYS NZ :NH3+ -172:sc= -0.112 (180deg=-0.171) USER MOD Single : A 109 THR OG1 : rot 180:sc= 0 USER MOD Single : A 111 GLN : amide:sc= -0.308 X(o=-0.31,f=-0.31) USER MOD Single : A 119 LYS NZ :NH3+ -115:sc= -0.122 (180deg=-0.342) USER MOD Single : A 120 LYS NZ :NH3+ 173:sc= 1.98 (180deg=1.65) USER MOD Single : A 122 MET CE :methyl 165:sc=-0.00161 (180deg=-0.183) USER MOD Single : A 125 GLN : amide:sc= -0.508 K(o=-0.51,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 68 N ALA A 94 -0.164 5.825 0.943 1.00 0.00 N ATOM 69 CA ALA A 94 0.949 6.158 0.054 1.00 0.00 C ATOM 70 C ALA A 94 1.176 5.029 -0.957 1.00 0.00 C ATOM 71 O ALA A 94 0.833 5.177 -2.128 1.00 0.00 O ATOM 72 CB ALA A 94 2.221 6.461 0.864 1.00 0.00 C ATOM 0 HA ALA A 94 0.697 7.060 -0.504 1.00 0.00 H new ATOM 0 HB1 ALA A 94 3.036 6.706 0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 94 2.037 7.305 1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 94 2.493 5.587 1.455 1.00 0.00 H new ATOM 78 N LYS A 95 1.754 3.905 -0.502 1.00 0.00 N ATOM 79 CA LYS A 95 2.035 2.759 -1.365 1.00 0.00 C ATOM 80 C LYS A 95 2.882 3.195 -2.569 1.00 0.00 C ATOM 81 O LYS A 95 2.813 2.583 -3.635 1.00 0.00 O ATOM 82 CB LYS A 95 0.707 2.135 -1.821 1.00 0.00 C ATOM 83 CG LYS A 95 0.908 0.653 -2.160 1.00 0.00 C ATOM 84 CD LYS A 95 -0.321 0.130 -2.910 1.00 0.00 C ATOM 85 CE LYS A 95 -0.130 -1.352 -3.243 1.00 0.00 C ATOM 86 NZ LYS A 95 -1.217 -1.845 -4.109 1.00 0.00 N ATOM 0 H LYS A 95 2.036 3.771 0.469 1.00 0.00 H new ATOM 0 HA LYS A 95 2.605 2.012 -0.811 1.00 0.00 H new ATOM 0 HB2 LYS A 95 -0.041 2.238 -1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 95 0.327 2.667 -2.693 1.00 0.00 H new ATOM 0 HG2 LYS A 95 1.801 0.527 -2.771 1.00 0.00 H new ATOM 0 HG3 LYS A 95 1.062 0.078 -1.247 1.00 0.00 H new ATOM 0 HD2 LYS A 95 -1.215 0.264 -2.301 1.00 0.00 H new ATOM 0 HD3 LYS A 95 -0.471 0.702 -3.826 1.00 0.00 H new ATOM 0 HE2 LYS A 95 0.829 -1.496 -3.740 1.00 0.00 H new ATOM 0 HE3 LYS A 95 -0.102 -1.934 -2.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -1.064 -2.852 -4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 -2.129 -1.728 -3.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -1.227 -1.303 -4.997 1.00 0.00 H new ATOM 100 N TYR A 96 3.678 4.259 -2.400 1.00 0.00 N ATOM 101 CA TYR A 96 4.507 4.780 -3.472 1.00 0.00 C ATOM 102 C TYR A 96 5.837 4.031 -3.526 1.00 0.00 C ATOM 103 O TYR A 96 6.110 3.174 -2.682 1.00 0.00 O ATOM 104 CB TYR A 96 4.734 6.276 -3.247 1.00 0.00 C ATOM 105 CG TYR A 96 5.281 6.986 -4.470 1.00 0.00 C ATOM 106 CD1 TYR A 96 4.510 7.050 -5.643 1.00 0.00 C ATOM 107 CD2 TYR A 96 6.554 7.585 -4.438 1.00 0.00 C ATOM 108 CE1 TYR A 96 5.006 7.709 -6.778 1.00 0.00 C ATOM 109 CE2 TYR A 96 7.050 8.244 -5.576 1.00 0.00 C ATOM 110 CZ TYR A 96 6.275 8.306 -6.745 1.00 0.00 C ATOM 111 OH TYR A 96 6.754 8.952 -7.845 1.00 0.00 O ATOM 0 H TYR A 96 3.759 4.772 -1.522 1.00 0.00 H new ATOM 0 HA TYR A 96 4.003 4.635 -4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 96 3.792 6.740 -2.956 1.00 0.00 H new ATOM 0 HB3 TYR A 96 5.426 6.411 -2.416 1.00 0.00 H new ATOM 0 HD1 TYR A 96 3.533 6.591 -5.671 1.00 0.00 H new ATOM 0 HD2 TYR A 96 7.150 7.538 -3.539 1.00 0.00 H new ATOM 0 HE1 TYR A 96 4.410 7.757 -7.678 1.00 0.00 H new ATOM 0 HE2 TYR A 96 8.027 8.703 -5.551 1.00 0.00 H new ATOM 0 HH TYR A 96 7.646 9.309 -7.652 1.00 0.00 H new ATOM 121 N SER A 97 6.662 4.359 -4.527 1.00 0.00 N ATOM 122 CA SER A 97 7.954 3.726 -4.709 1.00 0.00 C ATOM 123 C SER A 97 8.937 4.736 -5.294 1.00 0.00 C ATOM 124 O SER A 97 9.053 4.870 -6.511 1.00 0.00 O ATOM 125 CB SER A 97 7.793 2.497 -5.615 1.00 0.00 C ATOM 126 OG SER A 97 8.923 1.660 -5.494 1.00 0.00 O ATOM 0 H SER A 97 6.445 5.069 -5.226 1.00 0.00 H new ATOM 0 HA SER A 97 8.351 3.390 -3.751 1.00 0.00 H new ATOM 0 HB2 SER A 97 6.892 1.948 -5.341 1.00 0.00 H new ATOM 0 HB3 SER A 97 7.672 2.812 -6.652 1.00 0.00 H new ATOM 0 HG SER A 97 8.667 0.829 -5.042 1.00 0.00 H new ATOM 132 N TYR A 98 9.643 5.448 -4.409 1.00 0.00 N ATOM 133 CA TYR A 98 10.625 6.451 -4.805 1.00 0.00 C ATOM 134 C TYR A 98 12.017 5.822 -4.835 1.00 0.00 C ATOM 135 O TYR A 98 12.150 4.599 -4.767 1.00 0.00 O ATOM 136 CB TYR A 98 10.566 7.636 -3.814 1.00 0.00 C ATOM 137 CG TYR A 98 10.634 7.271 -2.326 1.00 0.00 C ATOM 138 CD1 TYR A 98 11.224 6.062 -1.879 1.00 0.00 C ATOM 139 CD2 TYR A 98 10.103 8.167 -1.378 1.00 0.00 C ATOM 140 CE1 TYR A 98 11.272 5.763 -0.511 1.00 0.00 C ATOM 141 CE2 TYR A 98 10.151 7.857 -0.008 1.00 0.00 C ATOM 142 CZ TYR A 98 10.735 6.656 0.421 1.00 0.00 C ATOM 143 OH TYR A 98 10.779 6.354 1.747 1.00 0.00 O ATOM 0 H TYR A 98 9.546 5.342 -3.399 1.00 0.00 H new ATOM 0 HA TYR A 98 10.402 6.824 -5.805 1.00 0.00 H new ATOM 0 HB2 TYR A 98 11.389 8.314 -4.040 1.00 0.00 H new ATOM 0 HB3 TYR A 98 9.642 8.186 -3.991 1.00 0.00 H new ATOM 0 HD1 TYR A 98 11.638 5.369 -2.596 1.00 0.00 H new ATOM 0 HD2 TYR A 98 9.658 9.095 -1.705 1.00 0.00 H new ATOM 0 HE1 TYR A 98 11.724 4.841 -0.176 1.00 0.00 H new ATOM 0 HE2 TYR A 98 9.738 8.544 0.715 1.00 0.00 H new ATOM 0 HH TYR A 98 11.567 5.802 1.931 1.00 0.00 H new ATOM 153 N VAL A 99 13.055 6.658 -4.910 1.00 0.00 N ATOM 154 CA VAL A 99 14.424 6.185 -4.838 1.00 0.00 C ATOM 155 C VAL A 99 14.798 6.052 -3.361 1.00 0.00 C ATOM 156 O VAL A 99 14.185 6.696 -2.510 1.00 0.00 O ATOM 157 CB VAL A 99 15.370 7.156 -5.570 1.00 0.00 C ATOM 158 CG1 VAL A 99 15.045 7.159 -7.067 1.00 0.00 C ATOM 159 CG2 VAL A 99 15.228 8.579 -5.012 1.00 0.00 C ATOM 0 H VAL A 99 12.965 7.668 -5.021 1.00 0.00 H new ATOM 0 HA VAL A 99 14.519 5.217 -5.329 1.00 0.00 H new ATOM 0 HB VAL A 99 16.396 6.822 -5.415 1.00 0.00 H new ATOM 0 HG11 VAL A 99 15.715 7.846 -7.583 1.00 0.00 H new ATOM 0 HG12 VAL A 99 15.175 6.154 -7.470 1.00 0.00 H new ATOM 0 HG13 VAL A 99 14.013 7.478 -7.215 1.00 0.00 H new ATOM 0 HG21 VAL A 99 15.905 9.248 -5.544 1.00 0.00 H new ATOM 0 HG22 VAL A 99 14.202 8.921 -5.145 1.00 0.00 H new ATOM 0 HG23 VAL A 99 15.476 8.580 -3.951 1.00 0.00 H new ATOM 169 N ASP A 100 15.794 5.225 -3.053 1.00 0.00 N ATOM 170 CA ASP A 100 16.233 5.019 -1.675 1.00 0.00 C ATOM 171 C ASP A 100 17.161 6.159 -1.242 1.00 0.00 C ATOM 172 O ASP A 100 18.135 5.927 -0.526 1.00 0.00 O ATOM 173 CB ASP A 100 16.943 3.664 -1.576 1.00 0.00 C ATOM 174 CG ASP A 100 18.275 3.668 -2.329 1.00 0.00 C ATOM 175 OD1 ASP A 100 18.331 4.327 -3.390 1.00 0.00 O ATOM 176 OD2 ASP A 100 19.214 3.013 -1.830 1.00 0.00 O ATOM 0 H ASP A 100 16.315 4.684 -3.743 1.00 0.00 H new ATOM 0 HA ASP A 100 15.372 5.018 -1.007 1.00 0.00 H new ATOM 0 HB2 ASP A 100 17.118 3.420 -0.528 1.00 0.00 H new ATOM 0 HB3 ASP A 100 16.298 2.884 -1.981 1.00 0.00 H new ATOM 181 N GLU A 101 16.856 7.392 -1.686 1.00 0.00 N ATOM 182 CA GLU A 101 17.679 8.558 -1.394 1.00 0.00 C ATOM 183 C GLU A 101 19.138 8.251 -1.747 1.00 0.00 C ATOM 184 O GLU A 101 20.056 8.682 -1.050 1.00 0.00 O ATOM 185 CB GLU A 101 17.529 8.950 0.086 1.00 0.00 C ATOM 186 CG GLU A 101 16.042 9.072 0.466 1.00 0.00 C ATOM 187 CD GLU A 101 15.330 10.122 -0.384 1.00 0.00 C ATOM 188 OE1 GLU A 101 14.846 9.744 -1.471 1.00 0.00 O ATOM 189 OE2 GLU A 101 15.282 11.285 0.073 1.00 0.00 O ATOM 0 H GLU A 101 16.034 7.597 -2.254 1.00 0.00 H new ATOM 0 HA GLU A 101 17.350 9.405 -1.997 1.00 0.00 H new ATOM 0 HB2 GLU A 101 18.011 8.203 0.716 1.00 0.00 H new ATOM 0 HB3 GLU A 101 18.036 9.897 0.270 1.00 0.00 H new ATOM 0 HG2 GLU A 101 15.553 8.106 0.338 1.00 0.00 H new ATOM 0 HG3 GLU A 101 15.955 9.336 1.520 1.00 0.00 H new ATOM 196 N ASN A 102 19.338 7.493 -2.838 1.00 0.00 N ATOM 197 CA ASN A 102 20.665 7.096 -3.280 1.00 0.00 C ATOM 198 C ASN A 102 20.631 6.757 -4.774 1.00 0.00 C ATOM 199 O ASN A 102 21.373 7.351 -5.553 1.00 0.00 O ATOM 200 CB ASN A 102 21.145 5.907 -2.428 1.00 0.00 C ATOM 201 CG ASN A 102 21.990 4.926 -3.237 1.00 0.00 C ATOM 202 OD1 ASN A 102 23.052 5.284 -3.741 1.00 0.00 O ATOM 203 ND2 ASN A 102 21.518 3.685 -3.358 1.00 0.00 N ATOM 0 H ASN A 102 18.582 7.145 -3.428 1.00 0.00 H new ATOM 0 HA ASN A 102 21.373 7.914 -3.147 1.00 0.00 H new ATOM 0 HB2 ASN A 102 21.728 6.278 -1.585 1.00 0.00 H new ATOM 0 HB3 ASN A 102 20.282 5.386 -2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 102 22.044 2.989 -3.886 1.00 0.00 H new ATOM 0 HD22 ASN A 102 20.631 3.432 -2.922 1.00 0.00 H new ATOM 210 N GLY A 103 19.776 5.804 -5.183 1.00 0.00 N ATOM 211 CA GLY A 103 19.689 5.426 -6.586 1.00 0.00 C ATOM 212 C GLY A 103 18.561 4.422 -6.841 1.00 0.00 C ATOM 213 O GLY A 103 17.595 4.747 -7.531 1.00 0.00 O ATOM 0 H GLY A 103 19.147 5.293 -4.564 1.00 0.00 H new ATOM 0 HA2 GLY A 103 19.525 6.317 -7.192 1.00 0.00 H new ATOM 0 HA3 GLY A 103 20.638 4.994 -6.905 1.00 0.00 H new ATOM 217 N GLU A 104 18.694 3.199 -6.307 1.00 0.00 N ATOM 218 CA GLU A 104 17.721 2.136 -6.555 1.00 0.00 C ATOM 219 C GLU A 104 16.322 2.533 -6.071 1.00 0.00 C ATOM 220 O GLU A 104 16.175 3.307 -5.127 1.00 0.00 O ATOM 221 CB GLU A 104 18.186 0.831 -5.887 1.00 0.00 C ATOM 222 CG GLU A 104 18.362 1.022 -4.378 1.00 0.00 C ATOM 223 CD GLU A 104 18.625 -0.313 -3.694 1.00 0.00 C ATOM 224 OE1 GLU A 104 19.788 -0.766 -3.760 1.00 0.00 O ATOM 225 OE2 GLU A 104 17.656 -0.858 -3.120 1.00 0.00 O ATOM 0 H GLU A 104 19.468 2.926 -5.701 1.00 0.00 H new ATOM 0 HA GLU A 104 17.657 1.975 -7.631 1.00 0.00 H new ATOM 0 HB2 GLU A 104 17.458 0.042 -6.075 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.128 0.507 -6.329 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.191 1.704 -4.187 1.00 0.00 H new ATOM 0 HG3 GLU A 104 17.468 1.482 -3.958 1.00 0.00 H new ATOM 232 N THR A 105 15.294 1.987 -6.737 1.00 0.00 N ATOM 233 CA THR A 105 13.906 2.259 -6.398 1.00 0.00 C ATOM 234 C THR A 105 13.448 1.289 -5.308 1.00 0.00 C ATOM 235 O THR A 105 13.734 0.095 -5.387 1.00 0.00 O ATOM 236 CB THR A 105 13.043 2.107 -7.659 1.00 0.00 C ATOM 237 OG1 THR A 105 13.674 2.757 -8.742 1.00 0.00 O ATOM 238 CG2 THR A 105 11.667 2.731 -7.429 1.00 0.00 C ATOM 0 H THR A 105 15.410 1.347 -7.523 1.00 0.00 H new ATOM 0 HA THR A 105 13.803 3.276 -6.020 1.00 0.00 H new ATOM 0 HB THR A 105 12.924 1.047 -7.883 1.00 0.00 H new ATOM 0 HG1 THR A 105 13.125 2.659 -9.548 1.00 0.00 H new ATOM 0 HG21 THR A 105 11.062 2.619 -8.328 1.00 0.00 H new ATOM 0 HG22 THR A 105 11.175 2.230 -6.595 1.00 0.00 H new ATOM 0 HG23 THR A 105 11.782 3.790 -7.199 1.00 0.00 H new ATOM 246 N LYS A 106 12.740 1.803 -4.291 1.00 0.00 N ATOM 247 CA LYS A 106 12.254 0.982 -3.190 1.00 0.00 C ATOM 248 C LYS A 106 10.838 1.413 -2.802 1.00 0.00 C ATOM 249 O LYS A 106 10.572 2.603 -2.637 1.00 0.00 O ATOM 250 CB LYS A 106 13.207 1.108 -1.995 1.00 0.00 C ATOM 251 CG LYS A 106 14.589 0.547 -2.368 1.00 0.00 C ATOM 252 CD LYS A 106 15.466 0.421 -1.113 1.00 0.00 C ATOM 253 CE LYS A 106 15.487 -1.032 -0.622 1.00 0.00 C ATOM 254 NZ LYS A 106 14.138 -1.498 -0.259 1.00 0.00 N ATOM 0 H LYS A 106 12.494 2.790 -4.215 1.00 0.00 H new ATOM 0 HA LYS A 106 12.221 -0.062 -3.502 1.00 0.00 H new ATOM 0 HB2 LYS A 106 13.297 2.153 -1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 106 12.804 0.567 -1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 106 14.478 -0.428 -2.842 1.00 0.00 H new ATOM 0 HG3 LYS A 106 15.072 1.202 -3.094 1.00 0.00 H new ATOM 0 HD2 LYS A 106 16.481 0.752 -1.335 1.00 0.00 H new ATOM 0 HD3 LYS A 106 15.084 1.072 -0.327 1.00 0.00 H new ATOM 0 HE2 LYS A 106 15.898 -1.675 -1.401 1.00 0.00 H new ATOM 0 HE3 LYS A 106 16.147 -1.116 0.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 14.204 -2.432 0.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 13.703 -0.822 0.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 13.553 -1.570 -1.116 1.00 0.00 H new ATOM 268 N THR A 107 9.934 0.433 -2.661 1.00 0.00 N ATOM 269 CA THR A 107 8.544 0.688 -2.299 1.00 0.00 C ATOM 270 C THR A 107 8.442 1.009 -0.806 1.00 0.00 C ATOM 271 O THR A 107 9.228 0.501 -0.007 1.00 0.00 O ATOM 272 CB THR A 107 7.709 -0.546 -2.662 1.00 0.00 C ATOM 273 OG1 THR A 107 7.951 -0.885 -4.012 1.00 0.00 O ATOM 274 CG2 THR A 107 6.218 -0.253 -2.475 1.00 0.00 C ATOM 0 H THR A 107 10.151 -0.554 -2.796 1.00 0.00 H new ATOM 0 HA THR A 107 8.162 1.549 -2.848 1.00 0.00 H new ATOM 0 HB THR A 107 7.991 -1.372 -2.010 1.00 0.00 H new ATOM 0 HG1 THR A 107 7.422 -1.674 -4.251 1.00 0.00 H new ATOM 0 HG21 THR A 107 5.638 -1.138 -2.736 1.00 0.00 H new ATOM 0 HG22 THR A 107 6.027 0.012 -1.435 1.00 0.00 H new ATOM 0 HG23 THR A 107 5.926 0.576 -3.120 1.00 0.00 H new ATOM 282 N TRP A 108 7.472 1.860 -0.437 1.00 0.00 N ATOM 283 CA TRP A 108 7.270 2.257 0.949 1.00 0.00 C ATOM 284 C TRP A 108 5.789 2.533 1.204 1.00 0.00 C ATOM 285 O TRP A 108 4.992 2.586 0.268 1.00 0.00 O ATOM 286 CB TRP A 108 8.115 3.497 1.252 1.00 0.00 C ATOM 287 CG TRP A 108 7.869 4.664 0.344 1.00 0.00 C ATOM 288 CD1 TRP A 108 8.293 4.765 -0.926 1.00 0.00 C ATOM 289 CD2 TRP A 108 7.162 5.912 0.613 1.00 0.00 C ATOM 290 NE1 TRP A 108 7.923 5.964 -1.474 1.00 0.00 N ATOM 291 CE2 TRP A 108 7.219 6.724 -0.560 1.00 0.00 C ATOM 292 CE3 TRP A 108 6.479 6.451 1.726 1.00 0.00 C ATOM 293 CZ2 TRP A 108 6.644 7.997 -0.623 1.00 0.00 C ATOM 294 CZ3 TRP A 108 5.893 7.734 1.669 1.00 0.00 C ATOM 295 CH2 TRP A 108 5.978 8.504 0.498 1.00 0.00 C ATOM 0 H TRP A 108 6.815 2.285 -1.091 1.00 0.00 H new ATOM 0 HA TRP A 108 7.584 1.449 1.610 1.00 0.00 H new ATOM 0 HB2 TRP A 108 7.924 3.807 2.279 1.00 0.00 H new ATOM 0 HB3 TRP A 108 9.169 3.224 1.193 1.00 0.00 H new ATOM 0 HD1 TRP A 108 8.852 4.001 -1.446 1.00 0.00 H new ATOM 0 HE1 TRP A 108 8.138 6.256 -2.427 1.00 0.00 H new ATOM 0 HE3 TRP A 108 6.404 5.872 2.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 6.713 8.583 -1.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 5.376 8.126 2.532 1.00 0.00 H new ATOM 0 HH2 TRP A 108 5.530 9.486 0.463 1.00 0.00 H new ATOM 306 N THR A 109 5.429 2.703 2.484 1.00 0.00 N ATOM 307 CA THR A 109 4.052 2.957 2.889 1.00 0.00 C ATOM 308 C THR A 109 4.030 4.019 3.990 1.00 0.00 C ATOM 309 O THR A 109 5.082 4.490 4.421 1.00 0.00 O ATOM 310 CB THR A 109 3.417 1.649 3.382 1.00 0.00 C ATOM 311 OG1 THR A 109 4.239 1.060 4.372 1.00 0.00 O ATOM 312 CG2 THR A 109 3.252 0.672 2.216 1.00 0.00 C ATOM 0 H THR A 109 6.088 2.667 3.262 1.00 0.00 H new ATOM 0 HA THR A 109 3.477 3.327 2.040 1.00 0.00 H new ATOM 0 HB THR A 109 2.438 1.873 3.806 1.00 0.00 H new ATOM 0 HG1 THR A 109 3.829 0.227 4.685 1.00 0.00 H new ATOM 0 HG21 THR A 109 2.801 -0.252 2.577 1.00 0.00 H new ATOM 0 HG22 THR A 109 2.609 1.117 1.456 1.00 0.00 H new ATOM 0 HG23 THR A 109 4.228 0.454 1.783 1.00 0.00 H new ATOM 320 N GLY A 110 2.823 4.394 4.444 1.00 0.00 N ATOM 321 CA GLY A 110 2.660 5.398 5.484 1.00 0.00 C ATOM 322 C GLY A 110 3.016 4.827 6.861 1.00 0.00 C ATOM 323 O GLY A 110 4.082 4.243 7.035 1.00 0.00 O ATOM 0 H GLY A 110 1.945 4.008 4.098 1.00 0.00 H new ATOM 0 HA2 GLY A 110 3.295 6.257 5.268 1.00 0.00 H new ATOM 0 HA3 GLY A 110 1.631 5.756 5.490 1.00 0.00 H new ATOM 327 N GLN A 111 2.113 5.011 7.842 1.00 0.00 N ATOM 328 CA GLN A 111 2.330 4.550 9.216 1.00 0.00 C ATOM 329 C GLN A 111 3.651 5.120 9.761 1.00 0.00 C ATOM 330 O GLN A 111 4.317 4.484 10.576 1.00 0.00 O ATOM 331 CB GLN A 111 2.316 3.008 9.269 1.00 0.00 C ATOM 332 CG GLN A 111 0.883 2.498 9.464 1.00 0.00 C ATOM 333 CD GLN A 111 -0.007 2.881 8.288 1.00 0.00 C ATOM 334 OE1 GLN A 111 0.134 2.332 7.199 1.00 0.00 O ATOM 335 NE2 GLN A 111 -0.923 3.824 8.508 1.00 0.00 N ATOM 0 H GLN A 111 1.219 5.481 7.701 1.00 0.00 H new ATOM 0 HA GLN A 111 1.521 4.913 9.850 1.00 0.00 H new ATOM 0 HB2 GLN A 111 2.732 2.601 8.347 1.00 0.00 H new ATOM 0 HB3 GLN A 111 2.948 2.659 10.085 1.00 0.00 H new ATOM 0 HG2 GLN A 111 0.893 1.414 9.577 1.00 0.00 H new ATOM 0 HG3 GLN A 111 0.470 2.911 10.385 1.00 0.00 H new ATOM 0 HE21 GLN A 111 -1.003 4.252 9.430 1.00 0.00 H new ATOM 0 HE22 GLN A 111 -1.544 4.118 7.754 1.00 0.00 H new ATOM 344 N GLY A 112 4.019 6.329 9.306 1.00 0.00 N ATOM 345 CA GLY A 112 5.241 6.989 9.742 1.00 0.00 C ATOM 346 C GLY A 112 6.462 6.095 9.519 1.00 0.00 C ATOM 347 O GLY A 112 7.421 6.157 10.284 1.00 0.00 O ATOM 0 H GLY A 112 3.476 6.866 8.630 1.00 0.00 H new ATOM 0 HA2 GLY A 112 5.367 7.924 9.196 1.00 0.00 H new ATOM 0 HA3 GLY A 112 5.162 7.245 10.799 1.00 0.00 H new ATOM 351 N ARG A 113 6.428 5.264 8.466 1.00 0.00 N ATOM 352 CA ARG A 113 7.529 4.360 8.155 1.00 0.00 C ATOM 353 C ARG A 113 8.533 5.048 7.224 1.00 0.00 C ATOM 354 O ARG A 113 9.276 4.381 6.504 1.00 0.00 O ATOM 355 CB ARG A 113 6.952 3.086 7.519 1.00 0.00 C ATOM 356 CG ARG A 113 8.004 1.969 7.511 1.00 0.00 C ATOM 357 CD ARG A 113 7.313 0.604 7.586 1.00 0.00 C ATOM 358 NE ARG A 113 6.679 0.400 8.899 1.00 0.00 N ATOM 359 CZ ARG A 113 7.367 0.076 10.011 1.00 0.00 C ATOM 360 NH1 ARG A 113 8.697 -0.085 9.962 1.00 0.00 N ATOM 361 NH2 ARG A 113 6.720 -0.085 11.172 1.00 0.00 N ATOM 0 H ARG A 113 5.643 5.205 7.817 1.00 0.00 H new ATOM 0 HA ARG A 113 8.064 4.090 9.065 1.00 0.00 H new ATOM 0 HB2 ARG A 113 6.072 2.761 8.074 1.00 0.00 H new ATOM 0 HB3 ARG A 113 6.627 3.296 6.500 1.00 0.00 H new ATOM 0 HG2 ARG A 113 8.607 2.032 6.605 1.00 0.00 H new ATOM 0 HG3 ARG A 113 8.683 2.090 8.355 1.00 0.00 H new ATOM 0 HD2 ARG A 113 6.561 0.531 6.801 1.00 0.00 H new ATOM 0 HD3 ARG A 113 8.042 -0.186 7.404 1.00 0.00 H new ATOM 0 HE ARG A 113 5.667 0.510 8.970 1.00 0.00 H new ATOM 0 HH11 ARG A 113 9.193 0.038 9.079 1.00 0.00 H new ATOM 0 HH12 ARG A 113 9.213 -0.330 10.807 1.00 0.00 H new ATOM 0 HH21 ARG A 113 5.708 0.038 11.213 1.00 0.00 H new ATOM 0 HH22 ARG A 113 7.239 -0.330 12.015 1.00 0.00 H new ATOM 375 N THR A 114 8.556 6.387 7.241 1.00 0.00 N ATOM 376 CA THR A 114 9.460 7.163 6.404 1.00 0.00 C ATOM 377 C THR A 114 9.697 8.538 7.042 1.00 0.00 C ATOM 378 O THR A 114 9.172 9.534 6.565 1.00 0.00 O ATOM 379 CB THR A 114 8.852 7.310 5.000 1.00 0.00 C ATOM 380 OG1 THR A 114 8.500 6.041 4.491 1.00 0.00 O ATOM 381 CG2 THR A 114 9.872 7.958 4.067 1.00 0.00 C ATOM 0 H THR A 114 7.950 6.954 7.834 1.00 0.00 H new ATOM 0 HA THR A 114 10.419 6.652 6.318 1.00 0.00 H new ATOM 0 HB THR A 114 7.961 7.934 5.064 1.00 0.00 H new ATOM 0 HG1 THR A 114 7.951 6.152 3.687 1.00 0.00 H new ATOM 0 HG21 THR A 114 9.440 8.062 3.072 1.00 0.00 H new ATOM 0 HG22 THR A 114 10.142 8.942 4.450 1.00 0.00 H new ATOM 0 HG23 THR A 114 10.763 7.333 4.012 1.00 0.00 H new ATOM 389 N PRO A 115 10.486 8.603 8.125 1.00 0.00 N ATOM 390 CA PRO A 115 10.761 9.849 8.807 1.00 0.00 C ATOM 391 C PRO A 115 11.627 10.773 7.946 1.00 0.00 C ATOM 392 O PRO A 115 11.286 11.935 7.744 1.00 0.00 O ATOM 393 CB PRO A 115 11.490 9.457 10.097 1.00 0.00 C ATOM 394 CG PRO A 115 11.840 7.969 9.975 1.00 0.00 C ATOM 395 CD PRO A 115 11.126 7.450 8.725 1.00 0.00 C ATOM 0 HA PRO A 115 9.845 10.402 9.014 1.00 0.00 H new ATOM 0 HB2 PRO A 115 12.391 10.056 10.229 1.00 0.00 H new ATOM 0 HB3 PRO A 115 10.858 9.635 10.967 1.00 0.00 H new ATOM 0 HG2 PRO A 115 12.918 7.831 9.890 1.00 0.00 H new ATOM 0 HG3 PRO A 115 11.517 7.422 10.861 1.00 0.00 H new ATOM 0 HD2 PRO A 115 11.833 6.992 8.033 1.00 0.00 H new ATOM 0 HD3 PRO A 115 10.392 6.686 8.983 1.00 0.00 H new ATOM 403 N ALA A 116 12.757 10.248 7.456 1.00 0.00 N ATOM 404 CA ALA A 116 13.728 11.021 6.687 1.00 0.00 C ATOM 405 C ALA A 116 13.082 11.781 5.521 1.00 0.00 C ATOM 406 O ALA A 116 13.116 13.010 5.491 1.00 0.00 O ATOM 407 CB ALA A 116 14.814 10.075 6.170 1.00 0.00 C ATOM 0 H ALA A 116 13.020 9.271 7.585 1.00 0.00 H new ATOM 0 HA ALA A 116 14.162 11.773 7.346 1.00 0.00 H new ATOM 0 HB1 ALA A 116 15.546 10.641 5.594 1.00 0.00 H new ATOM 0 HB2 ALA A 116 15.310 9.595 7.014 1.00 0.00 H new ATOM 0 HB3 ALA A 116 14.361 9.314 5.534 1.00 0.00 H new ATOM 413 N VAL A 117 12.516 11.056 4.548 1.00 0.00 N ATOM 414 CA VAL A 117 11.956 11.686 3.357 1.00 0.00 C ATOM 415 C VAL A 117 10.807 12.628 3.725 1.00 0.00 C ATOM 416 O VAL A 117 10.689 13.700 3.140 1.00 0.00 O ATOM 417 CB VAL A 117 11.497 10.621 2.350 1.00 0.00 C ATOM 418 CG1 VAL A 117 11.215 11.291 1.000 1.00 0.00 C ATOM 419 CG2 VAL A 117 12.595 9.565 2.168 1.00 0.00 C ATOM 0 H VAL A 117 12.436 10.039 4.566 1.00 0.00 H new ATOM 0 HA VAL A 117 12.737 12.284 2.887 1.00 0.00 H new ATOM 0 HB VAL A 117 10.593 10.140 2.724 1.00 0.00 H new ATOM 0 HG11 VAL A 117 10.889 10.539 0.282 1.00 0.00 H new ATOM 0 HG12 VAL A 117 10.432 12.040 1.122 1.00 0.00 H new ATOM 0 HG13 VAL A 117 12.123 11.771 0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 117 12.262 8.813 1.452 1.00 0.00 H new ATOM 0 HG22 VAL A 117 13.502 10.043 1.797 1.00 0.00 H new ATOM 0 HG23 VAL A 117 12.803 9.087 3.126 1.00 0.00 H new ATOM 429 N ILE A 118 9.958 12.244 4.688 1.00 0.00 N ATOM 430 CA ILE A 118 8.833 13.086 5.082 1.00 0.00 C ATOM 431 C ILE A 118 9.348 14.380 5.724 1.00 0.00 C ATOM 432 O ILE A 118 8.727 15.428 5.576 1.00 0.00 O ATOM 433 CB ILE A 118 7.898 12.320 6.031 1.00 0.00 C ATOM 434 CG1 ILE A 118 7.224 11.146 5.282 1.00 0.00 C ATOM 435 CG2 ILE A 118 6.827 13.272 6.576 1.00 0.00 C ATOM 436 CD1 ILE A 118 6.098 11.643 4.363 1.00 0.00 C ATOM 0 H ILE A 118 10.031 11.365 5.200 1.00 0.00 H new ATOM 0 HA ILE A 118 8.257 13.354 4.196 1.00 0.00 H new ATOM 0 HB ILE A 118 8.482 11.920 6.860 1.00 0.00 H new ATOM 0 HG12 ILE A 118 7.969 10.613 4.692 1.00 0.00 H new ATOM 0 HG13 ILE A 118 6.821 10.435 6.003 1.00 0.00 H new ATOM 0 HG21 ILE A 118 6.165 12.727 7.249 1.00 0.00 H new ATOM 0 HG22 ILE A 118 7.306 14.086 7.119 1.00 0.00 H new ATOM 0 HG23 ILE A 118 6.247 13.680 5.748 1.00 0.00 H new ATOM 0 HD11 ILE A 118 5.645 10.794 3.851 1.00 0.00 H new ATOM 0 HD12 ILE A 118 5.341 12.154 4.958 1.00 0.00 H new ATOM 0 HD13 ILE A 118 6.508 12.334 3.626 1.00 0.00 H new ATOM 448 N LYS A 119 10.484 14.326 6.427 1.00 0.00 N ATOM 449 CA LYS A 119 11.061 15.528 7.010 1.00 0.00 C ATOM 450 C LYS A 119 11.535 16.437 5.876 1.00 0.00 C ATOM 451 O LYS A 119 11.288 17.639 5.898 1.00 0.00 O ATOM 452 CB LYS A 119 12.218 15.165 7.950 1.00 0.00 C ATOM 453 CG LYS A 119 11.678 14.496 9.225 1.00 0.00 C ATOM 454 CD LYS A 119 11.757 15.465 10.419 1.00 0.00 C ATOM 455 CE LYS A 119 10.810 16.659 10.224 1.00 0.00 C ATOM 456 NZ LYS A 119 9.400 16.226 10.159 1.00 0.00 N ATOM 0 H LYS A 119 11.012 13.471 6.601 1.00 0.00 H new ATOM 0 HA LYS A 119 10.313 16.053 7.604 1.00 0.00 H new ATOM 0 HB2 LYS A 119 12.910 14.493 7.443 1.00 0.00 H new ATOM 0 HB3 LYS A 119 12.779 16.062 8.211 1.00 0.00 H new ATOM 0 HG2 LYS A 119 10.645 14.185 9.070 1.00 0.00 H new ATOM 0 HG3 LYS A 119 12.253 13.596 9.441 1.00 0.00 H new ATOM 0 HD2 LYS A 119 11.499 14.938 11.337 1.00 0.00 H new ATOM 0 HD3 LYS A 119 12.780 15.823 10.534 1.00 0.00 H new ATOM 0 HE2 LYS A 119 10.938 17.364 11.045 1.00 0.00 H new ATOM 0 HE3 LYS A 119 11.072 17.187 9.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 9.018 16.428 9.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 9.342 15.204 10.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 8.846 16.740 10.873 1.00 0.00 H new ATOM 470 N LYS A 120 12.207 15.848 4.879 1.00 0.00 N ATOM 471 CA LYS A 120 12.686 16.584 3.714 1.00 0.00 C ATOM 472 C LYS A 120 11.492 17.123 2.907 1.00 0.00 C ATOM 473 O LYS A 120 11.605 18.155 2.242 1.00 0.00 O ATOM 474 CB LYS A 120 13.564 15.644 2.872 1.00 0.00 C ATOM 475 CG LYS A 120 13.874 16.275 1.507 1.00 0.00 C ATOM 476 CD LYS A 120 15.211 15.745 0.966 1.00 0.00 C ATOM 477 CE LYS A 120 15.191 14.213 0.846 1.00 0.00 C ATOM 478 NZ LYS A 120 14.262 13.757 -0.204 1.00 0.00 N ATOM 0 H LYS A 120 12.430 14.853 4.862 1.00 0.00 H new ATOM 0 HA LYS A 120 13.284 17.442 4.021 1.00 0.00 H new ATOM 0 HB2 LYS A 120 14.493 15.434 3.401 1.00 0.00 H new ATOM 0 HB3 LYS A 120 13.055 14.691 2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 120 13.073 16.048 0.803 1.00 0.00 H new ATOM 0 HG3 LYS A 120 13.917 17.360 1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 120 15.413 16.187 -0.010 1.00 0.00 H new ATOM 0 HD3 LYS A 120 16.021 16.050 1.628 1.00 0.00 H new ATOM 0 HE2 LYS A 120 16.195 13.853 0.624 1.00 0.00 H new ATOM 0 HE3 LYS A 120 14.901 13.777 1.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 14.364 12.730 -0.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 13.285 13.975 0.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 14.481 14.244 -1.097 1.00 0.00 H new ATOM 492 N ALA A 121 10.348 16.423 2.974 1.00 0.00 N ATOM 493 CA ALA A 121 9.141 16.822 2.257 1.00 0.00 C ATOM 494 C ALA A 121 8.698 18.230 2.656 1.00 0.00 C ATOM 495 O ALA A 121 7.954 18.860 1.916 1.00 0.00 O ATOM 496 CB ALA A 121 8.023 15.819 2.534 1.00 0.00 C ATOM 0 H ALA A 121 10.241 15.571 3.525 1.00 0.00 H new ATOM 0 HA ALA A 121 9.364 16.833 1.190 1.00 0.00 H new ATOM 0 HB1 ALA A 121 7.123 16.120 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 121 8.331 14.829 2.199 1.00 0.00 H new ATOM 0 HB3 ALA A 121 7.815 15.792 3.604 1.00 0.00 H new ATOM 502 N MET A 122 9.149 18.728 3.823 1.00 0.00 N ATOM 503 CA MET A 122 8.780 20.064 4.289 1.00 0.00 C ATOM 504 C MET A 122 9.029 21.113 3.191 1.00 0.00 C ATOM 505 O MET A 122 8.353 22.139 3.160 1.00 0.00 O ATOM 506 CB MET A 122 9.554 20.396 5.576 1.00 0.00 C ATOM 507 CG MET A 122 11.056 20.561 5.292 1.00 0.00 C ATOM 508 SD MET A 122 11.569 22.266 4.949 1.00 0.00 S ATOM 509 CE MET A 122 11.420 22.964 6.614 1.00 0.00 C ATOM 0 H MET A 122 9.768 18.220 4.455 1.00 0.00 H new ATOM 0 HA MET A 122 7.714 20.083 4.516 1.00 0.00 H new ATOM 0 HB2 MET A 122 9.161 21.313 6.014 1.00 0.00 H new ATOM 0 HB3 MET A 122 9.404 19.603 6.309 1.00 0.00 H new ATOM 0 HG2 MET A 122 11.618 20.190 6.149 1.00 0.00 H new ATOM 0 HG3 MET A 122 11.323 19.935 4.440 1.00 0.00 H new ATOM 0 HE1 MET A 122 11.941 23.920 6.656 1.00 0.00 H new ATOM 0 HE2 MET A 122 10.367 23.114 6.853 1.00 0.00 H new ATOM 0 HE3 MET A 122 11.862 22.278 7.337 1.00 0.00 H new ATOM 519 N ASP A 123 9.992 20.841 2.291 1.00 0.00 N ATOM 520 CA ASP A 123 10.308 21.733 1.180 1.00 0.00 C ATOM 521 C ASP A 123 10.209 20.966 -0.141 1.00 0.00 C ATOM 522 O ASP A 123 9.671 21.479 -1.121 1.00 0.00 O ATOM 523 CB ASP A 123 11.720 22.293 1.373 1.00 0.00 C ATOM 524 CG ASP A 123 12.170 23.079 0.148 1.00 0.00 C ATOM 525 OD1 ASP A 123 11.724 24.239 0.024 1.00 0.00 O ATOM 526 OD2 ASP A 123 12.951 22.503 -0.640 1.00 0.00 O ATOM 0 H ASP A 123 10.566 19.998 2.320 1.00 0.00 H new ATOM 0 HA ASP A 123 9.598 22.560 1.153 1.00 0.00 H new ATOM 0 HB2 ASP A 123 11.742 22.938 2.251 1.00 0.00 H new ATOM 0 HB3 ASP A 123 12.416 21.476 1.561 1.00 0.00 H new ATOM 531 N GLU A 124 10.741 19.736 -0.157 1.00 0.00 N ATOM 532 CA GLU A 124 10.765 18.899 -1.352 1.00 0.00 C ATOM 533 C GLU A 124 9.354 18.684 -1.918 1.00 0.00 C ATOM 534 O GLU A 124 9.181 18.663 -3.133 1.00 0.00 O ATOM 535 CB GLU A 124 11.428 17.566 -0.986 1.00 0.00 C ATOM 536 CG GLU A 124 11.692 16.729 -2.239 1.00 0.00 C ATOM 537 CD GLU A 124 12.436 15.452 -1.869 1.00 0.00 C ATOM 538 OE1 GLU A 124 11.845 14.645 -1.116 1.00 0.00 O ATOM 539 OE2 GLU A 124 13.589 15.304 -2.334 1.00 0.00 O ATOM 0 H GLU A 124 11.165 19.299 0.661 1.00 0.00 H new ATOM 0 HA GLU A 124 11.337 19.395 -2.136 1.00 0.00 H new ATOM 0 HB2 GLU A 124 12.366 17.753 -0.463 1.00 0.00 H new ATOM 0 HB3 GLU A 124 10.786 17.011 -0.301 1.00 0.00 H new ATOM 0 HG2 GLU A 124 10.749 16.481 -2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 124 12.278 17.306 -2.954 1.00 0.00 H new ATOM 546 N GLN A 125 8.345 18.524 -1.043 1.00 0.00 N ATOM 547 CA GLN A 125 6.965 18.301 -1.482 1.00 0.00 C ATOM 548 C GLN A 125 6.531 19.414 -2.433 1.00 0.00 C ATOM 549 O GLN A 125 6.007 19.140 -3.510 1.00 0.00 O ATOM 550 CB GLN A 125 6.044 18.247 -0.250 1.00 0.00 C ATOM 551 CG GLN A 125 4.561 18.215 -0.660 1.00 0.00 C ATOM 552 CD GLN A 125 4.252 17.098 -1.653 1.00 0.00 C ATOM 553 OE1 GLN A 125 3.463 17.294 -2.571 1.00 0.00 O ATOM 554 NE2 GLN A 125 4.862 15.926 -1.468 1.00 0.00 N ATOM 0 H GLN A 125 8.464 18.546 -0.030 1.00 0.00 H new ATOM 0 HA GLN A 125 6.899 17.353 -2.017 1.00 0.00 H new ATOM 0 HB2 GLN A 125 6.278 17.363 0.343 1.00 0.00 H new ATOM 0 HB3 GLN A 125 6.230 19.114 0.383 1.00 0.00 H new ATOM 0 HG2 GLN A 125 3.944 18.086 0.230 1.00 0.00 H new ATOM 0 HG3 GLN A 125 4.289 19.174 -1.101 1.00 0.00 H new ATOM 0 HE21 GLN A 125 5.512 15.806 -0.691 1.00 0.00 H new ATOM 0 HE22 GLN A 125 4.679 15.150 -2.104 1.00 0.00 H new ATOM 563 N GLY A 126 6.745 20.668 -2.024 1.00 0.00 N ATOM 564 CA GLY A 126 6.370 21.814 -2.830 1.00 0.00 C ATOM 565 C GLY A 126 4.857 22.018 -2.785 1.00 0.00 C ATOM 566 O GLY A 126 4.381 22.958 -2.154 1.00 0.00 O ATOM 0 H GLY A 126 7.179 20.907 -1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 126 6.876 22.707 -2.463 1.00 0.00 H new ATOM 0 HA3 GLY A 126 6.694 21.665 -3.860 1.00 0.00 H new ATOM 570 N LYS A 127 4.107 21.134 -3.462 1.00 0.00 N ATOM 571 CA LYS A 127 2.652 21.233 -3.521 1.00 0.00 C ATOM 572 C LYS A 127 2.066 20.031 -4.277 1.00 0.00 C ATOM 573 O LYS A 127 1.009 19.523 -3.902 1.00 0.00 O ATOM 574 CB LYS A 127 2.271 22.572 -4.199 1.00 0.00 C ATOM 575 CG LYS A 127 0.832 22.539 -4.737 1.00 0.00 C ATOM 576 CD LYS A 127 0.846 22.172 -6.230 1.00 0.00 C ATOM 577 CE LYS A 127 -0.371 21.309 -6.574 1.00 0.00 C ATOM 578 NZ LYS A 127 -0.256 20.767 -7.940 1.00 0.00 N ATOM 0 H LYS A 127 4.493 20.342 -3.976 1.00 0.00 H new ATOM 0 HA LYS A 127 2.234 21.217 -2.514 1.00 0.00 H new ATOM 0 HB2 LYS A 127 2.374 23.387 -3.482 1.00 0.00 H new ATOM 0 HB3 LYS A 127 2.962 22.777 -5.017 1.00 0.00 H new ATOM 0 HG2 LYS A 127 0.241 21.812 -4.179 1.00 0.00 H new ATOM 0 HG3 LYS A 127 0.358 23.510 -4.596 1.00 0.00 H new ATOM 0 HD2 LYS A 127 0.841 23.079 -6.835 1.00 0.00 H new ATOM 0 HD3 LYS A 127 1.763 21.634 -6.471 1.00 0.00 H new ATOM 0 HE2 LYS A 127 -0.457 20.491 -5.859 1.00 0.00 H new ATOM 0 HE3 LYS A 127 -1.281 21.904 -6.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 127 -0.954 20.007 -8.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 127 -0.434 21.524 -8.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 127 0.701 20.387 -8.083 1.00 0.00 H new ATOM 592 N SER A 128 2.737 19.582 -5.346 1.00 0.00 N ATOM 593 CA SER A 128 2.236 18.493 -6.167 1.00 0.00 C ATOM 594 C SER A 128 2.560 17.150 -5.525 1.00 0.00 C ATOM 595 O SER A 128 3.726 16.827 -5.318 1.00 0.00 O ATOM 596 CB SER A 128 2.863 18.584 -7.558 1.00 0.00 C ATOM 597 OG SER A 128 2.432 19.770 -8.196 1.00 0.00 O ATOM 0 H SER A 128 3.631 19.964 -5.656 1.00 0.00 H new ATOM 0 HA SER A 128 1.152 18.574 -6.253 1.00 0.00 H new ATOM 0 HB2 SER A 128 3.950 18.576 -7.479 1.00 0.00 H new ATOM 0 HB3 SER A 128 2.580 17.716 -8.153 1.00 0.00 H new ATOM 0 HG SER A 128 2.836 19.828 -9.087 1.00 0.00 H new ATOM 603 N LEU A 129 1.519 16.357 -5.224 1.00 0.00 N ATOM 604 CA LEU A 129 1.702 15.032 -4.646 1.00 0.00 C ATOM 605 C LEU A 129 2.509 14.157 -5.602 1.00 0.00 C ATOM 606 O LEU A 129 3.008 13.120 -5.193 1.00 0.00 O ATOM 607 CB LEU A 129 0.344 14.377 -4.369 1.00 0.00 C ATOM 608 CG LEU A 129 -0.191 14.802 -2.993 1.00 0.00 C ATOM 609 CD1 LEU A 129 -0.467 16.310 -2.969 1.00 0.00 C ATOM 610 CD2 LEU A 129 -1.488 14.046 -2.700 1.00 0.00 C ATOM 0 H LEU A 129 0.545 16.618 -5.375 1.00 0.00 H new ATOM 0 HA LEU A 129 2.242 15.134 -3.705 1.00 0.00 H new ATOM 0 HB2 LEU A 129 -0.367 14.660 -5.145 1.00 0.00 H new ATOM 0 HB3 LEU A 129 0.443 13.292 -4.407 1.00 0.00 H new ATOM 0 HG LEU A 129 0.557 14.568 -2.235 1.00 0.00 H new ATOM 0 HD11 LEU A 129 -0.845 16.595 -1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 129 0.456 16.852 -3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 129 -1.208 16.556 -3.729 1.00 0.00 H new ATOM 0 HD21 LEU A 129 -1.871 14.345 -1.724 1.00 0.00 H new ATOM 0 HD22 LEU A 129 -2.227 14.280 -3.467 1.00 0.00 H new ATOM 0 HD23 LEU A 129 -1.292 12.974 -2.700 1.00 0.00 H new ATOM 622 N ASP A 130 2.629 14.585 -6.872 1.00 0.00 N ATOM 623 CA ASP A 130 3.378 13.857 -7.882 1.00 0.00 C ATOM 624 C ASP A 130 4.737 13.425 -7.339 1.00 0.00 C ATOM 625 O ASP A 130 5.188 12.320 -7.632 1.00 0.00 O ATOM 626 CB ASP A 130 3.537 14.735 -9.121 1.00 0.00 C ATOM 627 CG ASP A 130 2.207 14.876 -9.845 1.00 0.00 C ATOM 628 OD1 ASP A 130 1.383 15.695 -9.375 1.00 0.00 O ATOM 629 OD2 ASP A 130 2.026 14.156 -10.853 1.00 0.00 O ATOM 0 H ASP A 130 2.205 15.447 -7.215 1.00 0.00 H new ATOM 0 HA ASP A 130 2.832 12.954 -8.155 1.00 0.00 H new ATOM 0 HB2 ASP A 130 3.907 15.719 -8.832 1.00 0.00 H new ATOM 0 HB3 ASP A 130 4.278 14.299 -9.791 1.00 0.00 H new ATOM 634 N ASP A 131 5.383 14.289 -6.542 1.00 0.00 N ATOM 635 CA ASP A 131 6.678 13.976 -5.947 1.00 0.00 C ATOM 636 C ASP A 131 6.653 12.584 -5.300 1.00 0.00 C ATOM 637 O ASP A 131 7.629 11.840 -5.401 1.00 0.00 O ATOM 638 CB ASP A 131 7.035 15.052 -4.920 1.00 0.00 C ATOM 639 CG ASP A 131 7.443 16.344 -5.618 1.00 0.00 C ATOM 640 OD1 ASP A 131 6.531 17.018 -6.147 1.00 0.00 O ATOM 641 OD2 ASP A 131 8.659 16.630 -5.617 1.00 0.00 O ATOM 0 H ASP A 131 5.023 15.212 -6.298 1.00 0.00 H new ATOM 0 HA ASP A 131 7.440 13.963 -6.726 1.00 0.00 H new ATOM 0 HB2 ASP A 131 6.181 15.238 -4.268 1.00 0.00 H new ATOM 0 HB3 ASP A 131 7.850 14.702 -4.286 1.00 0.00 H new ATOM 646 N PHE A 132 5.533 12.230 -4.642 1.00 0.00 N ATOM 647 CA PHE A 132 5.380 10.925 -4.002 1.00 0.00 C ATOM 648 C PHE A 132 4.160 10.178 -4.555 1.00 0.00 C ATOM 649 O PHE A 132 3.671 9.264 -3.899 1.00 0.00 O ATOM 650 CB PHE A 132 5.213 11.101 -2.490 1.00 0.00 C ATOM 651 CG PHE A 132 6.320 11.880 -1.809 1.00 0.00 C ATOM 652 CD1 PHE A 132 7.673 11.615 -2.104 1.00 0.00 C ATOM 653 CD2 PHE A 132 5.992 12.861 -0.857 1.00 0.00 C ATOM 654 CE1 PHE A 132 8.689 12.334 -1.448 1.00 0.00 C ATOM 655 CE2 PHE A 132 7.007 13.575 -0.202 1.00 0.00 C ATOM 656 CZ PHE A 132 8.354 13.313 -0.496 1.00 0.00 C ATOM 0 H PHE A 132 4.721 12.839 -4.544 1.00 0.00 H new ATOM 0 HA PHE A 132 6.276 10.342 -4.214 1.00 0.00 H new ATOM 0 HB2 PHE A 132 4.265 11.605 -2.301 1.00 0.00 H new ATOM 0 HB3 PHE A 132 5.147 10.115 -2.030 1.00 0.00 H new ATOM 0 HD1 PHE A 132 7.929 10.861 -2.833 1.00 0.00 H new ATOM 0 HD2 PHE A 132 4.956 13.066 -0.629 1.00 0.00 H new ATOM 0 HE1 PHE A 132 9.726 12.134 -1.676 1.00 0.00 H new ATOM 0 HE2 PHE A 132 6.751 14.327 0.529 1.00 0.00 H new ATOM 0 HZ PHE A 132 9.134 13.864 0.009 1.00 0.00 H new ATOM 666 N LEU A 133 3.664 10.558 -5.746 1.00 0.00 N ATOM 667 CA LEU A 133 2.496 9.904 -6.343 1.00 0.00 C ATOM 668 C LEU A 133 2.238 10.472 -7.743 1.00 0.00 C ATOM 669 O LEU A 133 1.236 11.153 -7.965 1.00 0.00 O ATOM 670 CB LEU A 133 1.263 10.104 -5.427 1.00 0.00 C ATOM 671 CG LEU A 133 0.074 9.236 -5.887 1.00 0.00 C ATOM 672 CD1 LEU A 133 0.527 7.804 -6.200 1.00 0.00 C ATOM 673 CD2 LEU A 133 -0.964 9.189 -4.765 1.00 0.00 C ATOM 0 H LEU A 133 4.056 11.313 -6.309 1.00 0.00 H new ATOM 0 HA LEU A 133 2.685 8.835 -6.439 1.00 0.00 H new ATOM 0 HB2 LEU A 133 1.526 9.850 -4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 133 0.972 11.154 -5.431 1.00 0.00 H new ATOM 0 HG LEU A 133 -0.349 9.674 -6.791 1.00 0.00 H new ATOM 0 HD11 LEU A 133 -0.331 7.213 -6.522 1.00 0.00 H new ATOM 0 HD12 LEU A 133 1.273 7.824 -6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 133 0.961 7.356 -5.306 1.00 0.00 H new ATOM 0 HD21 LEU A 133 -1.811 8.578 -5.078 1.00 0.00 H new ATOM 0 HD22 LEU A 133 -0.514 8.756 -3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 133 -1.308 10.200 -4.545 1.00 0.00 H new