USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 235 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 32 TYR OH : rot 110:sc= -1.43 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.26 K(o=-2.7,f=-2) USER MOD Set 2.1: A 2 GLN : amide:sc= 0.211 K(o=0.92,f=-0.72) USER MOD Set 2.2: A 13 TYR OH : rot 85:sc= 0.709 USER MOD Single : A 1 THR N :NH3+ -117:sc= 0.789 (180deg=0.00403) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.231 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0561 USER MOD Single : A 4 HIS : no HD1:sc= -5.87! C(o=-5.9!,f=-3.4!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0213 K(o=-0.021,f=-1.8!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 53:sc= 0.648 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.133 K(o=-0.13,f=-0.95) USER MOD Single : A 29 ASN : amide:sc= -3.19 K(o=-3.2,f=-4.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.228 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.011 7.584 1.116 1.00 0.00 N ATOM 2 CA THR A 1 -7.819 6.110 1.249 1.00 0.00 C ATOM 3 C THR A 1 -7.207 5.552 -0.033 1.00 0.00 C ATOM 4 O THR A 1 -7.295 6.157 -1.081 1.00 0.00 O ATOM 5 CB THR A 1 -9.150 5.412 1.504 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.132 6.443 1.414 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.239 4.887 2.934 1.00 0.00 C ATOM 0 H1 THR A 1 -7.424 8.075 1.820 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.731 7.886 0.161 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.012 7.819 1.274 1.00 0.00 H new ATOM 0 HA THR A 1 -7.153 5.928 2.093 1.00 0.00 H new ATOM 0 HB THR A 1 -9.275 4.585 0.805 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.022 6.062 1.567 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.200 4.395 3.082 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.435 4.172 3.110 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.145 5.718 3.633 1.00 0.00 H new ATOM 17 N GLN A 2 -6.598 4.404 0.081 1.00 0.00 N ATOM 18 CA GLN A 2 -5.972 3.782 -1.124 1.00 0.00 C ATOM 19 C GLN A 2 -6.913 2.742 -1.728 1.00 0.00 C ATOM 20 O GLN A 2 -7.742 2.182 -1.039 1.00 0.00 O ATOM 21 CB GLN A 2 -4.662 3.107 -0.713 1.00 0.00 C ATOM 22 CG GLN A 2 -3.567 3.488 -1.714 1.00 0.00 C ATOM 23 CD GLN A 2 -3.203 4.964 -1.526 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.615 5.351 -0.534 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.532 5.821 -2.455 1.00 0.00 N ATOM 0 H GLN A 2 -6.506 3.872 0.947 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.776 4.554 -1.868 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.378 3.418 0.292 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.788 2.025 -0.688 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.687 2.862 -1.564 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.913 3.313 -2.733 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.025 5.504 -3.290 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.296 6.807 -2.346 1.00 0.00 H new ATOM 34 N SER A 3 -6.763 2.503 -3.008 1.00 0.00 N ATOM 35 CA SER A 3 -7.635 1.519 -3.677 1.00 0.00 C ATOM 36 C SER A 3 -6.922 0.179 -3.834 1.00 0.00 C ATOM 37 O SER A 3 -5.836 -0.013 -3.327 1.00 0.00 O ATOM 38 CB SER A 3 -7.964 2.061 -5.061 1.00 0.00 C ATOM 39 OG SER A 3 -6.756 2.675 -5.489 1.00 0.00 O ATOM 0 H SER A 3 -6.072 2.952 -3.609 1.00 0.00 H new ATOM 0 HA SER A 3 -8.534 1.364 -3.081 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.268 1.264 -5.739 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.784 2.778 -5.024 1.00 0.00 H new ATOM 0 HG SER A 3 -6.881 3.054 -6.384 1.00 0.00 H new ATOM 45 N HIS A 4 -7.552 -0.719 -4.541 1.00 0.00 N ATOM 46 CA HIS A 4 -6.922 -2.047 -4.757 1.00 0.00 C ATOM 47 C HIS A 4 -5.605 -1.836 -5.522 1.00 0.00 C ATOM 48 O HIS A 4 -5.416 -0.807 -6.136 1.00 0.00 O ATOM 49 CB HIS A 4 -7.890 -2.916 -5.573 1.00 0.00 C ATOM 50 CG HIS A 4 -7.383 -4.363 -5.667 1.00 0.00 C ATOM 51 ND1 HIS A 4 -7.771 -5.194 -6.523 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.490 -5.060 -4.864 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.226 -6.329 -6.346 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.393 -6.336 -5.310 1.00 0.00 N ATOM 0 H HIS A 4 -8.467 -0.591 -4.974 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.710 -2.545 -3.811 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.876 -2.902 -5.110 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.002 -2.500 -6.574 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.957 -4.650 -4.018 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.418 -7.191 -6.968 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.828 -7.103 -4.945 1.00 0.00 H new ATOM 62 N TYR A 5 -4.721 -2.796 -5.479 1.00 0.00 N ATOM 63 CA TYR A 5 -3.413 -2.598 -6.178 1.00 0.00 C ATOM 64 C TYR A 5 -2.854 -1.217 -5.816 1.00 0.00 C ATOM 65 O TYR A 5 -2.005 -0.687 -6.506 1.00 0.00 O ATOM 66 CB TYR A 5 -3.607 -2.635 -7.699 1.00 0.00 C ATOM 67 CG TYR A 5 -4.220 -3.953 -8.150 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.455 -5.092 -8.184 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.543 -4.019 -8.536 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.000 -6.290 -8.601 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.090 -5.215 -8.953 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.322 -6.361 -8.990 1.00 0.00 C ATOM 73 OH TYR A 5 -5.863 -7.553 -9.421 1.00 0.00 O ATOM 0 H TYR A 5 -4.840 -3.690 -5.003 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.734 -3.393 -5.870 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.250 -1.810 -8.005 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.646 -2.491 -8.193 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.419 -5.051 -7.882 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.154 -3.129 -8.512 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.387 -7.179 -8.623 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.127 -5.255 -9.253 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.805 -7.419 -9.654 1.00 0.00 H new ATOM 83 N GLY A 6 -3.346 -0.664 -4.735 1.00 0.00 N ATOM 84 CA GLY A 6 -2.891 0.690 -4.335 1.00 0.00 C ATOM 85 C GLY A 6 -1.628 0.655 -3.466 1.00 0.00 C ATOM 86 O GLY A 6 -1.357 -0.313 -2.784 1.00 0.00 O ATOM 0 H GLY A 6 -4.038 -1.093 -4.120 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.696 1.283 -5.229 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.690 1.191 -3.788 1.00 0.00 H new ATOM 90 N GLN A 7 -0.888 1.734 -3.518 1.00 0.00 N ATOM 91 CA GLN A 7 0.360 1.827 -2.712 1.00 0.00 C ATOM 92 C GLN A 7 0.058 2.404 -1.326 1.00 0.00 C ATOM 93 O GLN A 7 -0.336 3.549 -1.209 1.00 0.00 O ATOM 94 CB GLN A 7 1.324 2.759 -3.427 1.00 0.00 C ATOM 95 CG GLN A 7 2.613 2.838 -2.620 1.00 0.00 C ATOM 96 CD GLN A 7 3.752 3.274 -3.524 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.566 3.561 -4.690 1.00 0.00 O ATOM 98 NE2 GLN A 7 4.943 3.332 -3.023 1.00 0.00 N ATOM 0 H GLN A 7 -1.098 2.555 -4.086 1.00 0.00 H new ATOM 0 HA GLN A 7 0.790 0.832 -2.597 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.529 2.392 -4.433 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.883 3.750 -3.533 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.497 3.544 -1.798 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.837 1.867 -2.177 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.097 3.091 -2.044 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.728 3.619 -3.607 1.00 0.00 H new ATOM 107 N CYS A 8 0.249 1.606 -0.303 1.00 0.00 N ATOM 108 CA CYS A 8 -0.023 2.095 1.063 1.00 0.00 C ATOM 109 C CYS A 8 1.274 2.436 1.793 1.00 0.00 C ATOM 110 O CYS A 8 1.262 3.198 2.740 1.00 0.00 O ATOM 111 CB CYS A 8 -0.742 0.993 1.830 1.00 0.00 C ATOM 112 SG CYS A 8 -0.181 -0.712 1.592 1.00 0.00 S ATOM 0 H CYS A 8 0.580 0.643 -0.365 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.632 2.997 1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.669 1.223 2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.799 1.037 1.566 1.00 0.00 H new ATOM 117 N GLY A 9 2.373 1.876 1.349 1.00 0.00 N ATOM 118 CA GLY A 9 3.654 2.177 2.057 1.00 0.00 C ATOM 119 C GLY A 9 4.890 1.995 1.156 1.00 0.00 C ATOM 120 O GLY A 9 4.810 2.110 -0.052 1.00 0.00 O ATOM 0 H GLY A 9 2.439 1.243 0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.627 3.202 2.427 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.745 1.526 2.927 1.00 0.00 H new ATOM 124 N GLY A 10 6.007 1.703 1.785 1.00 0.00 N ATOM 125 CA GLY A 10 7.268 1.528 1.019 1.00 0.00 C ATOM 126 C GLY A 10 8.145 2.781 1.161 1.00 0.00 C ATOM 127 O GLY A 10 7.645 3.880 1.130 1.00 0.00 O ATOM 0 H GLY A 10 6.092 1.580 2.794 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.807 0.653 1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.043 1.348 -0.032 1.00 0.00 H new ATOM 131 N ILE A 11 9.430 2.602 1.316 1.00 0.00 N ATOM 132 CA ILE A 11 10.292 3.810 1.468 1.00 0.00 C ATOM 133 C ILE A 11 10.012 4.797 0.342 1.00 0.00 C ATOM 134 O ILE A 11 9.619 4.416 -0.744 1.00 0.00 O ATOM 135 CB ILE A 11 11.768 3.419 1.434 1.00 0.00 C ATOM 136 CG1 ILE A 11 12.102 2.620 2.703 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.609 4.704 1.399 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.495 1.993 2.571 1.00 0.00 C ATOM 0 H ILE A 11 9.909 1.702 1.344 1.00 0.00 H new ATOM 0 HA ILE A 11 10.064 4.274 2.428 1.00 0.00 H new ATOM 0 HB ILE A 11 11.982 2.810 0.556 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.069 3.274 3.575 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.356 1.841 2.860 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.668 4.445 1.374 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.356 5.281 0.509 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.401 5.299 2.288 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.727 1.428 3.474 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.513 1.325 1.710 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.237 2.780 2.435 1.00 0.00 H new ATOM 150 N GLY A 12 10.222 6.044 0.625 1.00 0.00 N ATOM 151 CA GLY A 12 9.971 7.078 -0.405 1.00 0.00 C ATOM 152 C GLY A 12 8.476 7.421 -0.489 1.00 0.00 C ATOM 153 O GLY A 12 8.097 8.432 -1.045 1.00 0.00 O ATOM 0 H GLY A 12 10.556 6.393 1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.541 7.977 -0.169 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.321 6.723 -1.374 1.00 0.00 H new ATOM 157 N TYR A 13 7.664 6.571 0.074 1.00 0.00 N ATOM 158 CA TYR A 13 6.189 6.824 0.037 1.00 0.00 C ATOM 159 C TYR A 13 5.788 7.801 1.143 1.00 0.00 C ATOM 160 O TYR A 13 6.063 7.568 2.306 1.00 0.00 O ATOM 161 CB TYR A 13 5.454 5.497 0.250 1.00 0.00 C ATOM 162 CG TYR A 13 3.943 5.715 0.149 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.343 5.955 -1.070 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.157 5.671 1.281 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.978 6.146 -1.156 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.800 5.858 1.196 1.00 0.00 C ATOM 167 CZ TYR A 13 1.196 6.098 -0.021 1.00 0.00 C ATOM 168 OH TYR A 13 -0.169 6.287 -0.100 1.00 0.00 O ATOM 0 H TYR A 13 7.950 5.718 0.555 1.00 0.00 H new ATOM 0 HA TYR A 13 5.924 7.255 -0.928 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.776 4.770 -0.495 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.706 5.085 1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.946 5.994 -1.965 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.613 5.488 2.243 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.521 6.334 -2.116 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.198 5.817 2.092 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.605 5.437 -0.319 1.00 0.00 H new ATOM 178 N SER A 14 5.142 8.877 0.751 1.00 0.00 N ATOM 179 CA SER A 14 4.706 9.896 1.751 1.00 0.00 C ATOM 180 C SER A 14 3.183 10.065 1.709 1.00 0.00 C ATOM 181 O SER A 14 2.676 11.161 1.862 1.00 0.00 O ATOM 182 CB SER A 14 5.370 11.231 1.411 1.00 0.00 C ATOM 183 OG SER A 14 5.048 11.442 0.046 1.00 0.00 O ATOM 0 H SER A 14 4.900 9.089 -0.217 1.00 0.00 H new ATOM 0 HA SER A 14 4.996 9.570 2.750 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.989 12.036 2.039 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.448 11.190 1.564 1.00 0.00 H new ATOM 0 HG SER A 14 5.439 12.289 -0.255 1.00 0.00 H new ATOM 189 N GLY A 15 2.491 8.966 1.505 1.00 0.00 N ATOM 190 CA GLY A 15 1.002 9.016 1.438 1.00 0.00 C ATOM 191 C GLY A 15 0.365 8.211 2.593 1.00 0.00 C ATOM 192 O GLY A 15 1.054 7.710 3.460 1.00 0.00 O ATOM 0 H GLY A 15 2.898 8.039 1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.668 10.052 1.485 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.664 8.615 0.482 1.00 0.00 H new ATOM 196 N PRO A 16 -0.954 8.114 2.573 1.00 0.00 N ATOM 197 CA PRO A 16 -1.689 7.374 3.601 1.00 0.00 C ATOM 198 C PRO A 16 -1.409 5.880 3.486 1.00 0.00 C ATOM 199 O PRO A 16 -1.033 5.404 2.435 1.00 0.00 O ATOM 200 CB PRO A 16 -3.169 7.646 3.316 1.00 0.00 C ATOM 201 CG PRO A 16 -3.240 8.436 1.981 1.00 0.00 C ATOM 202 CD PRO A 16 -1.793 8.737 1.541 1.00 0.00 C ATOM 0 HA PRO A 16 -1.397 7.683 4.604 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.725 6.711 3.240 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.618 8.219 4.127 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.759 7.855 1.219 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.801 9.361 2.113 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.584 8.321 0.556 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.613 9.810 1.478 1.00 0.00 H new ATOM 210 N THR A 17 -1.633 5.168 4.556 1.00 0.00 N ATOM 211 CA THR A 17 -1.344 3.697 4.539 1.00 0.00 C ATOM 212 C THR A 17 -2.587 2.863 4.874 1.00 0.00 C ATOM 213 O THR A 17 -2.473 1.793 5.443 1.00 0.00 O ATOM 214 CB THR A 17 -0.244 3.406 5.568 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.734 3.952 6.788 1.00 0.00 O ATOM 216 CG2 THR A 17 1.033 4.190 5.256 1.00 0.00 C ATOM 0 H THR A 17 -2.000 5.532 5.435 1.00 0.00 H new ATOM 0 HA THR A 17 -1.025 3.421 3.534 1.00 0.00 H new ATOM 0 HB THR A 17 -0.021 2.339 5.585 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.078 3.801 7.501 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.792 3.961 6.004 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.400 3.910 4.269 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.817 5.258 5.273 1.00 0.00 H new ATOM 224 N VAL A 18 -3.745 3.365 4.515 1.00 0.00 N ATOM 225 CA VAL A 18 -5.002 2.595 4.782 1.00 0.00 C ATOM 226 C VAL A 18 -5.608 2.120 3.459 1.00 0.00 C ATOM 227 O VAL A 18 -5.989 2.918 2.628 1.00 0.00 O ATOM 228 CB VAL A 18 -6.010 3.496 5.498 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.148 2.634 6.051 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.312 4.211 6.655 1.00 0.00 C ATOM 0 H VAL A 18 -3.874 4.265 4.053 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.767 1.733 5.407 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.410 4.231 4.800 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.870 3.270 6.563 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.641 2.112 5.231 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.744 1.905 6.754 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.026 4.855 7.169 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.919 3.473 7.355 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.492 4.816 6.267 1.00 0.00 H new ATOM 240 N CYS A 19 -5.683 0.829 3.288 1.00 0.00 N ATOM 241 CA CYS A 19 -6.254 0.295 2.019 1.00 0.00 C ATOM 242 C CYS A 19 -7.782 0.207 2.104 1.00 0.00 C ATOM 243 O CYS A 19 -8.335 -0.128 3.133 1.00 0.00 O ATOM 244 CB CYS A 19 -5.691 -1.085 1.763 1.00 0.00 C ATOM 245 SG CYS A 19 -3.929 -1.358 2.102 1.00 0.00 S ATOM 0 H CYS A 19 -5.378 0.128 3.963 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.988 0.970 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.261 -1.795 2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.873 -1.332 0.717 1.00 0.00 H new ATOM 250 N ALA A 20 -8.429 0.510 1.011 1.00 0.00 N ATOM 251 CA ALA A 20 -9.916 0.450 0.997 1.00 0.00 C ATOM 252 C ALA A 20 -10.401 -0.882 1.577 1.00 0.00 C ATOM 253 O ALA A 20 -9.756 -1.898 1.424 1.00 0.00 O ATOM 254 CB ALA A 20 -10.402 0.583 -0.452 1.00 0.00 C ATOM 0 H ALA A 20 -7.994 0.795 0.133 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.316 1.262 1.605 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.491 0.540 -0.476 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.067 1.536 -0.862 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.994 -0.233 -1.049 1.00 0.00 H new ATOM 260 N SER A 21 -11.532 -0.848 2.232 1.00 0.00 N ATOM 261 CA SER A 21 -12.070 -2.108 2.831 1.00 0.00 C ATOM 262 C SER A 21 -12.020 -3.256 1.816 1.00 0.00 C ATOM 263 O SER A 21 -12.048 -3.036 0.621 1.00 0.00 O ATOM 264 CB SER A 21 -13.516 -1.876 3.255 1.00 0.00 C ATOM 265 OG SER A 21 -13.411 -1.122 4.454 1.00 0.00 O ATOM 0 H SER A 21 -12.101 -0.014 2.378 1.00 0.00 H new ATOM 0 HA SER A 21 -11.459 -2.378 3.693 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.073 -1.334 2.491 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.038 -2.818 3.421 1.00 0.00 H new ATOM 0 HG SER A 21 -14.308 -0.926 4.797 1.00 0.00 H new ATOM 271 N GLY A 22 -11.945 -4.458 2.320 1.00 0.00 N ATOM 272 CA GLY A 22 -11.896 -5.629 1.417 1.00 0.00 C ATOM 273 C GLY A 22 -10.445 -5.990 1.094 1.00 0.00 C ATOM 274 O GLY A 22 -10.132 -7.125 0.793 1.00 0.00 O ATOM 0 H GLY A 22 -11.916 -4.673 3.317 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.394 -6.478 1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.437 -5.410 0.496 1.00 0.00 H new ATOM 278 N THR A 23 -9.598 -5.004 1.172 1.00 0.00 N ATOM 279 CA THR A 23 -8.153 -5.231 0.885 1.00 0.00 C ATOM 280 C THR A 23 -7.318 -4.894 2.108 1.00 0.00 C ATOM 281 O THR A 23 -7.816 -4.365 3.080 1.00 0.00 O ATOM 282 CB THR A 23 -7.723 -4.319 -0.268 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.581 -3.189 -0.178 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.022 -4.951 -1.616 1.00 0.00 C ATOM 0 H THR A 23 -9.844 -4.046 1.423 1.00 0.00 H new ATOM 0 HA THR A 23 -8.003 -6.278 0.620 1.00 0.00 H new ATOM 0 HB THR A 23 -6.657 -4.105 -0.197 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.542 -2.820 0.729 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.704 -4.278 -2.412 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.484 -5.895 -1.703 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.093 -5.135 -1.702 1.00 0.00 H new ATOM 292 N THR A 24 -6.064 -5.205 2.033 1.00 0.00 N ATOM 293 CA THR A 24 -5.170 -4.896 3.178 1.00 0.00 C ATOM 294 C THR A 24 -3.787 -4.529 2.669 1.00 0.00 C ATOM 295 O THR A 24 -3.394 -4.932 1.590 1.00 0.00 O ATOM 296 CB THR A 24 -5.068 -6.107 4.100 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.403 -7.223 3.281 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.129 -6.067 5.194 1.00 0.00 C ATOM 0 H THR A 24 -5.617 -5.657 1.235 1.00 0.00 H new ATOM 0 HA THR A 24 -5.585 -4.055 3.733 1.00 0.00 H new ATOM 0 HB THR A 24 -4.079 -6.143 4.558 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.356 -8.045 3.813 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.027 -6.945 5.832 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.000 -5.166 5.793 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.120 -6.062 4.740 1.00 0.00 H new ATOM 306 N CYS A 25 -3.070 -3.789 3.465 1.00 0.00 N ATOM 307 CA CYS A 25 -1.710 -3.358 3.036 1.00 0.00 C ATOM 308 C CYS A 25 -0.747 -4.539 3.029 1.00 0.00 C ATOM 309 O CYS A 25 -0.653 -5.279 3.990 1.00 0.00 O ATOM 310 CB CYS A 25 -1.196 -2.282 3.988 1.00 0.00 C ATOM 311 SG CYS A 25 0.265 -1.346 3.463 1.00 0.00 S ATOM 0 H CYS A 25 -3.362 -3.465 4.387 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.772 -2.957 2.024 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.005 -1.574 4.167 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.969 -2.755 4.943 1.00 0.00 H new ATOM 316 N GLN A 26 -0.049 -4.679 1.934 1.00 0.00 N ATOM 317 CA GLN A 26 0.925 -5.796 1.802 1.00 0.00 C ATOM 318 C GLN A 26 2.290 -5.259 1.366 1.00 0.00 C ATOM 319 O GLN A 26 2.486 -4.924 0.210 1.00 0.00 O ATOM 320 CB GLN A 26 0.407 -6.769 0.729 1.00 0.00 C ATOM 321 CG GLN A 26 -0.924 -7.371 1.196 1.00 0.00 C ATOM 322 CD GLN A 26 -0.812 -8.900 1.263 1.00 0.00 C ATOM 323 OE1 GLN A 26 0.235 -9.449 1.556 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.869 -9.622 1.002 1.00 0.00 N ATOM 0 H GLN A 26 -0.113 -4.064 1.123 1.00 0.00 H new ATOM 0 HA GLN A 26 1.032 -6.300 2.762 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.271 -6.247 -0.218 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.137 -7.560 0.555 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.188 -6.974 2.176 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.722 -7.086 0.511 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.749 -9.168 0.756 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.815 -10.640 1.044 1.00 0.00 H new ATOM 333 N VAL A 27 3.207 -5.170 2.298 1.00 0.00 N ATOM 334 CA VAL A 27 4.557 -4.672 1.924 1.00 0.00 C ATOM 335 C VAL A 27 5.053 -5.464 0.719 1.00 0.00 C ATOM 336 O VAL A 27 5.052 -6.679 0.730 1.00 0.00 O ATOM 337 CB VAL A 27 5.514 -4.842 3.112 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.882 -4.234 2.767 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.939 -4.099 4.322 1.00 0.00 C ATOM 0 H VAL A 27 3.080 -5.416 3.280 1.00 0.00 H new ATOM 0 HA VAL A 27 4.512 -3.614 1.666 1.00 0.00 H new ATOM 0 HB VAL A 27 5.630 -5.903 3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.558 -4.357 3.613 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.296 -4.740 1.895 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.764 -3.173 2.548 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.611 -4.213 5.172 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.833 -3.041 4.083 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.963 -4.514 4.573 1.00 0.00 H new ATOM 349 N LEU A 28 5.469 -4.764 -0.298 1.00 0.00 N ATOM 350 CA LEU A 28 5.928 -5.469 -1.512 1.00 0.00 C ATOM 351 C LEU A 28 7.438 -5.657 -1.385 1.00 0.00 C ATOM 352 O LEU A 28 7.951 -6.757 -1.441 1.00 0.00 O ATOM 353 CB LEU A 28 5.624 -4.574 -2.747 1.00 0.00 C ATOM 354 CG LEU A 28 5.398 -5.415 -4.034 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.338 -6.596 -4.109 1.00 0.00 C ATOM 356 CD2 LEU A 28 3.966 -5.889 -4.063 1.00 0.00 C ATOM 0 H LEU A 28 5.509 -3.746 -0.336 1.00 0.00 H new ATOM 0 HA LEU A 28 5.429 -6.431 -1.627 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.738 -3.971 -2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.452 -3.883 -2.906 1.00 0.00 H new ATOM 0 HG LEU A 28 5.605 -4.784 -4.898 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.146 -7.156 -5.024 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.369 -6.241 -4.111 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.178 -7.243 -3.247 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.797 -6.481 -4.963 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.768 -6.501 -3.183 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.298 -5.028 -4.064 1.00 0.00 H new ATOM 368 N ASN A 29 8.102 -4.549 -1.208 1.00 0.00 N ATOM 369 CA ASN A 29 9.579 -4.555 -1.049 1.00 0.00 C ATOM 370 C ASN A 29 9.955 -3.295 -0.212 1.00 0.00 C ATOM 371 O ASN A 29 9.099 -2.465 0.029 1.00 0.00 O ATOM 372 CB ASN A 29 10.209 -4.541 -2.445 1.00 0.00 C ATOM 373 CG ASN A 29 9.545 -3.463 -3.297 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.835 -2.289 -3.169 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.651 -3.820 -4.183 1.00 0.00 N ATOM 0 H ASN A 29 7.674 -3.624 -1.166 1.00 0.00 H new ATOM 0 HA ASN A 29 9.947 -5.440 -0.530 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.280 -4.351 -2.370 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.091 -5.516 -2.918 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.199 -3.114 -4.764 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.406 -4.804 -4.292 1.00 0.00 H new ATOM 382 N PRO A 30 11.208 -3.149 0.224 1.00 0.00 N ATOM 383 CA PRO A 30 11.574 -1.998 1.065 1.00 0.00 C ATOM 384 C PRO A 30 11.507 -0.668 0.294 1.00 0.00 C ATOM 385 O PRO A 30 12.171 0.288 0.644 1.00 0.00 O ATOM 386 CB PRO A 30 13.015 -2.293 1.527 1.00 0.00 C ATOM 387 CG PRO A 30 13.374 -3.717 1.006 1.00 0.00 C ATOM 388 CD PRO A 30 12.332 -4.069 -0.058 1.00 0.00 C ATOM 0 HA PRO A 30 10.881 -1.880 1.898 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.707 -1.551 1.130 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.089 -2.249 2.614 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.379 -3.733 0.584 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.358 -4.443 1.819 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.724 -3.923 -1.064 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.023 -5.112 0.016 1.00 0.00 H new ATOM 396 N TYR A 31 10.706 -0.639 -0.739 1.00 0.00 N ATOM 397 CA TYR A 31 10.559 0.611 -1.527 1.00 0.00 C ATOM 398 C TYR A 31 9.169 0.667 -2.157 1.00 0.00 C ATOM 399 O TYR A 31 8.904 1.491 -3.010 1.00 0.00 O ATOM 400 CB TYR A 31 11.595 0.610 -2.641 1.00 0.00 C ATOM 401 CG TYR A 31 12.988 0.770 -2.043 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.679 -0.328 -1.579 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.577 2.015 -1.959 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.938 -0.187 -1.041 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.837 2.159 -1.422 1.00 0.00 C ATOM 406 CZ TYR A 31 15.529 1.057 -0.958 1.00 0.00 C ATOM 407 OH TYR A 31 16.793 1.196 -0.423 1.00 0.00 O ATOM 0 H TYR A 31 10.150 -1.428 -1.067 1.00 0.00 H new ATOM 0 HA TYR A 31 10.698 1.471 -0.872 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.535 -0.320 -3.206 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.393 1.421 -3.340 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.229 -1.308 -1.638 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.045 2.884 -2.317 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.467 -1.057 -0.681 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.287 3.139 -1.363 1.00 0.00 H new ATOM 0 HH TYR A 31 17.055 2.140 -0.443 1.00 0.00 H new ATOM 417 N TYR A 32 8.306 -0.210 -1.721 1.00 0.00 N ATOM 418 CA TYR A 32 6.942 -0.236 -2.310 1.00 0.00 C ATOM 419 C TYR A 32 6.036 -1.189 -1.530 1.00 0.00 C ATOM 420 O TYR A 32 6.416 -2.303 -1.242 1.00 0.00 O ATOM 421 CB TYR A 32 7.075 -0.741 -3.755 1.00 0.00 C ATOM 422 CG TYR A 32 5.701 -1.004 -4.387 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.704 -0.048 -4.366 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.448 -2.211 -4.995 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.477 -0.306 -4.946 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.224 -2.469 -5.574 1.00 0.00 C ATOM 427 CZ TYR A 32 3.230 -1.519 -5.554 1.00 0.00 C ATOM 428 OH TYR A 32 2.006 -1.774 -6.138 1.00 0.00 O ATOM 0 H TYR A 32 8.485 -0.900 -0.992 1.00 0.00 H new ATOM 0 HA TYR A 32 6.503 0.761 -2.274 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.616 -0.005 -4.350 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.665 -1.658 -3.768 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.885 0.906 -3.894 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.219 -2.967 -5.019 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.705 0.449 -4.923 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.044 -3.423 -6.046 1.00 0.00 H new ATOM 0 HH TYR A 32 2.108 -1.804 -7.112 1.00 0.00 H new ATOM 438 N SER A 33 4.869 -0.721 -1.181 1.00 0.00 N ATOM 439 CA SER A 33 3.912 -1.603 -0.454 1.00 0.00 C ATOM 440 C SER A 33 2.557 -1.520 -1.100 1.00 0.00 C ATOM 441 O SER A 33 1.900 -0.491 -1.041 1.00 0.00 O ATOM 442 CB SER A 33 3.785 -1.175 0.981 1.00 0.00 C ATOM 443 OG SER A 33 5.098 -1.299 1.507 1.00 0.00 O ATOM 0 H SER A 33 4.538 0.226 -1.366 1.00 0.00 H new ATOM 0 HA SER A 33 4.289 -2.625 -0.495 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.421 -0.150 1.059 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.080 -1.805 1.522 1.00 0.00 H new ATOM 0 HG SER A 33 5.099 -1.033 2.450 1.00 0.00 H new ATOM 449 N GLN A 34 2.156 -2.620 -1.674 1.00 0.00 N ATOM 450 CA GLN A 34 0.845 -2.652 -2.390 1.00 0.00 C ATOM 451 C GLN A 34 -0.256 -3.253 -1.515 1.00 0.00 C ATOM 452 O GLN A 34 0.024 -3.931 -0.554 1.00 0.00 O ATOM 453 CB GLN A 34 1.016 -3.520 -3.639 1.00 0.00 C ATOM 454 CG GLN A 34 -0.149 -3.280 -4.601 1.00 0.00 C ATOM 455 CD GLN A 34 0.180 -3.923 -5.951 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.651 -5.040 -6.019 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.049 -3.253 -7.044 1.00 0.00 N ATOM 0 H GLN A 34 2.676 -3.497 -1.680 1.00 0.00 H new ATOM 0 HA GLN A 34 0.553 -1.633 -2.645 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.960 -3.284 -4.130 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.057 -4.573 -3.359 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.067 -3.705 -4.195 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.321 -2.211 -4.725 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.445 -2.314 -6.993 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.167 -3.667 -7.951 1.00 0.00 H new ATOM 466 N CYS A 35 -1.493 -2.982 -1.879 1.00 0.00 N ATOM 467 CA CYS A 35 -2.640 -3.539 -1.093 1.00 0.00 C ATOM 468 C CYS A 35 -3.395 -4.574 -1.928 1.00 0.00 C ATOM 469 O CYS A 35 -3.878 -4.270 -2.999 1.00 0.00 O ATOM 470 CB CYS A 35 -3.611 -2.414 -0.730 1.00 0.00 C ATOM 471 SG CYS A 35 -3.005 -1.069 0.324 1.00 0.00 S ATOM 0 H CYS A 35 -1.753 -2.405 -2.679 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.247 -4.005 -0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.972 -1.973 -1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.472 -2.863 -0.235 1.00 0.00 H new ATOM 476 N LEU A 36 -3.477 -5.780 -1.423 1.00 0.00 N ATOM 477 CA LEU A 36 -4.198 -6.853 -2.190 1.00 0.00 C ATOM 478 C LEU A 36 -5.066 -7.679 -1.238 1.00 0.00 C ATOM 479 O LEU A 36 -6.205 -7.912 -1.611 1.00 0.00 O ATOM 480 CB LEU A 36 -3.179 -7.797 -2.877 1.00 0.00 C ATOM 481 CG LEU A 36 -2.144 -6.999 -3.706 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.905 -7.870 -3.926 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.743 -6.622 -5.074 1.00 0.00 C ATOM 484 OXT LEU A 36 -4.543 -8.030 -0.195 1.00 0.00 O ATOM 0 H LEU A 36 -3.084 -6.069 -0.527 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.823 -6.376 -2.945 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.664 -8.391 -2.122 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.707 -8.496 -3.526 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.875 -6.089 -3.169 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.170 -7.316 -4.510 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.474 -8.140 -2.962 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.187 -8.775 -4.464 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.008 -6.061 -5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.013 -7.529 -5.615 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.632 -6.009 -4.925 1.00 0.00 H new TER 496 LEU A 36