USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 Single : A 1 ASP N :NH3+ -106:sc= -0.621 (180deg=-1.86) USER MOD Single : A 2 HIS : no HD1:sc= -0.288 X(o=-0.29,f=-0.39) USER MOD Single : A 7 ASN : amide:sc= -0.569 X(o=-0.57,f=-0.57) USER MOD Single : A 9 SER OG : rot 180:sc= -0.497 USER MOD Single : A 14 SER OG : rot 175:sc= 0 USER MOD Single : A 15 THR OG1 : rot -46:sc= 0.0761! USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.646! USER MOD Single : A 24 ASN :FLIP amide:sc= 1.69 F(o=-0.94,f=1.7) USER MOD Single : A 26 SER OG : rot -79:sc= -0.387 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.724 0.877 2.135 1.00 0.00 N ATOM 2 CA ASP A 1 -7.611 1.979 2.606 1.00 0.00 C ATOM 3 C ASP A 1 -7.065 3.331 2.140 1.00 0.00 C ATOM 4 O ASP A 1 -5.874 3.510 1.979 1.00 0.00 O ATOM 5 CB ASP A 1 -7.585 1.887 4.132 1.00 0.00 C ATOM 6 CG ASP A 1 -8.834 1.148 4.621 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.924 1.613 4.332 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.677 0.131 5.276 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.185 0.371 1.352 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.821 1.275 1.806 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.546 0.216 2.918 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.623 1.891 2.211 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.688 1.363 4.460 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.547 2.886 4.566 1.00 0.00 H new ATOM 15 N HIS A 2 -7.946 4.266 1.905 1.00 0.00 N ATOM 16 CA HIS A 2 -7.533 5.624 1.427 1.00 0.00 C ATOM 17 C HIS A 2 -6.144 6.012 1.949 1.00 0.00 C ATOM 18 O HIS A 2 -5.729 5.598 3.011 1.00 0.00 O ATOM 19 CB HIS A 2 -8.594 6.569 1.990 1.00 0.00 C ATOM 20 CG HIS A 2 -8.858 6.226 3.432 1.00 0.00 C ATOM 21 ND1 HIS A 2 -8.078 6.723 4.463 1.00 0.00 N ATOM 22 CD2 HIS A 2 -9.809 5.434 4.028 1.00 0.00 C ATOM 23 CE1 HIS A 2 -8.567 6.230 5.615 1.00 0.00 C ATOM 24 NE2 HIS A 2 -9.622 5.438 5.407 1.00 0.00 N ATOM 0 H HIS A 2 -8.952 4.147 2.025 1.00 0.00 H new ATOM 0 HA HIS A 2 -7.465 5.661 0.340 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -8.257 7.602 1.907 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.514 6.486 1.411 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -10.583 4.891 3.506 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -8.156 6.448 6.590 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -10.172 4.942 6.108 1.00 0.00 H new ATOM 32 N VAL A 3 -5.437 6.813 1.196 1.00 0.00 N ATOM 33 CA VAL A 3 -4.070 7.266 1.602 1.00 0.00 C ATOM 34 C VAL A 3 -3.142 6.080 1.896 1.00 0.00 C ATOM 35 O VAL A 3 -3.557 5.049 2.385 1.00 0.00 O ATOM 36 CB VAL A 3 -4.278 8.162 2.841 1.00 0.00 C ATOM 37 CG1 VAL A 3 -4.157 7.368 4.152 1.00 0.00 C ATOM 38 CG2 VAL A 3 -3.219 9.266 2.833 1.00 0.00 C ATOM 0 H VAL A 3 -5.754 7.180 0.299 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.578 7.815 0.800 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.284 8.579 2.792 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.310 8.038 4.998 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.910 6.580 4.171 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.164 6.922 4.217 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.355 9.907 3.704 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.226 8.818 2.864 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.321 9.861 1.925 1.00 0.00 H new ATOM 48 N CYS A 4 -1.880 6.238 1.597 1.00 0.00 N ATOM 49 CA CYS A 4 -0.888 5.151 1.847 1.00 0.00 C ATOM 50 C CYS A 4 0.473 5.564 1.281 1.00 0.00 C ATOM 51 O CYS A 4 0.816 5.240 0.161 1.00 0.00 O ATOM 52 CB CYS A 4 -1.422 3.919 1.114 1.00 0.00 C ATOM 53 SG CYS A 4 -1.149 2.455 2.145 1.00 0.00 S ATOM 0 H CYS A 4 -1.489 7.085 1.185 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.758 4.949 2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.485 4.038 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.917 3.803 0.155 1.00 0.00 H new ATOM 58 N ASP A 5 1.246 6.288 2.045 1.00 0.00 N ATOM 59 CA ASP A 5 2.583 6.737 1.553 1.00 0.00 C ATOM 60 C ASP A 5 2.409 7.798 0.464 1.00 0.00 C ATOM 61 O ASP A 5 3.291 8.027 -0.339 1.00 0.00 O ATOM 62 CB ASP A 5 3.248 5.485 0.980 1.00 0.00 C ATOM 63 CG ASP A 5 4.642 5.324 1.588 1.00 0.00 C ATOM 64 OD1 ASP A 5 4.732 4.793 2.683 1.00 0.00 O ATOM 65 OD2 ASP A 5 5.597 5.734 0.950 1.00 0.00 O ATOM 0 H ASP A 5 1.010 6.589 2.991 1.00 0.00 H new ATOM 0 HA ASP A 5 3.184 7.183 2.346 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.641 4.606 1.197 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.320 5.562 -0.105 1.00 0.00 H new ATOM 70 N ASP A 6 1.278 8.449 0.434 1.00 0.00 N ATOM 71 CA ASP A 6 1.045 9.496 -0.600 1.00 0.00 C ATOM 72 C ASP A 6 1.342 8.946 -1.998 1.00 0.00 C ATOM 73 O ASP A 6 1.563 9.689 -2.933 1.00 0.00 O ATOM 74 CB ASP A 6 2.019 10.620 -0.252 1.00 0.00 C ATOM 75 CG ASP A 6 1.336 11.617 0.685 1.00 0.00 C ATOM 76 OD1 ASP A 6 0.796 11.182 1.690 1.00 0.00 O ATOM 77 OD2 ASP A 6 1.362 12.798 0.382 1.00 0.00 O ATOM 0 H ASP A 6 0.505 8.300 1.082 1.00 0.00 H new ATOM 0 HA ASP A 6 0.010 9.838 -0.609 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.909 10.209 0.224 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.347 11.125 -1.160 1.00 0.00 H new ATOM 82 N ASN A 7 1.347 7.650 -2.151 1.00 0.00 N ATOM 83 CA ASN A 7 1.627 7.062 -3.492 1.00 0.00 C ATOM 84 C ASN A 7 0.739 5.840 -3.731 1.00 0.00 C ATOM 85 O ASN A 7 0.936 5.092 -4.667 1.00 0.00 O ATOM 86 CB ASN A 7 3.098 6.653 -3.456 1.00 0.00 C ATOM 87 CG ASN A 7 3.491 6.054 -4.809 1.00 0.00 C ATOM 88 OD1 ASN A 7 3.477 6.734 -5.815 1.00 0.00 O ATOM 89 ND2 ASN A 7 3.841 4.798 -4.879 1.00 0.00 N ATOM 0 H ASN A 7 1.170 6.974 -1.408 1.00 0.00 H new ATOM 0 HA ASN A 7 1.423 7.768 -4.297 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.722 7.518 -3.234 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.266 5.926 -2.661 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.102 4.391 -5.777 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.854 4.224 -4.036 1.00 0.00 H new ATOM 96 N PHE A 8 -0.237 5.631 -2.893 1.00 0.00 N ATOM 97 CA PHE A 8 -1.132 4.454 -3.077 1.00 0.00 C ATOM 98 C PHE A 8 -2.231 4.448 -2.012 1.00 0.00 C ATOM 99 O PHE A 8 -2.150 5.145 -1.021 1.00 0.00 O ATOM 100 CB PHE A 8 -0.225 3.237 -2.908 1.00 0.00 C ATOM 101 CG PHE A 8 -0.904 2.018 -3.486 1.00 0.00 C ATOM 102 CD1 PHE A 8 -1.806 1.285 -2.705 1.00 0.00 C ATOM 103 CD2 PHE A 8 -0.631 1.622 -4.800 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.436 0.155 -3.240 1.00 0.00 C ATOM 105 CE2 PHE A 8 -1.260 0.492 -5.335 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.163 -0.241 -4.555 1.00 0.00 C ATOM 0 H PHE A 8 -0.454 6.222 -2.091 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.629 4.465 -4.047 1.00 0.00 H new ATOM 0 HB2 PHE A 8 0.728 3.408 -3.410 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.005 3.078 -1.852 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.016 1.591 -1.691 1.00 0.00 H new ATOM 0 HD2 PHE A 8 0.065 2.188 -5.401 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.132 -0.411 -2.639 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.049 0.185 -6.349 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.649 -1.112 -4.968 1.00 0.00 H new ATOM 116 N SER A 9 -3.254 3.662 -2.208 1.00 0.00 N ATOM 117 CA SER A 9 -4.353 3.609 -1.202 1.00 0.00 C ATOM 118 C SER A 9 -5.537 2.806 -1.745 1.00 0.00 C ATOM 119 O SER A 9 -5.861 2.867 -2.914 1.00 0.00 O ATOM 120 CB SER A 9 -4.756 5.062 -0.971 1.00 0.00 C ATOM 121 OG SER A 9 -4.592 5.793 -2.179 1.00 0.00 O ATOM 0 H SER A 9 -3.377 3.056 -3.019 1.00 0.00 H new ATOM 0 HA SER A 9 -4.037 3.122 -0.279 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.793 5.115 -0.638 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.145 5.500 -0.182 1.00 0.00 H new ATOM 0 HG SER A 9 -4.852 6.727 -2.034 1.00 0.00 H new ATOM 127 N CYS A 10 -6.188 2.063 -0.897 1.00 0.00 N ATOM 128 CA CYS A 10 -7.361 1.255 -1.341 1.00 0.00 C ATOM 129 C CYS A 10 -8.583 1.645 -0.505 1.00 0.00 C ATOM 130 O CYS A 10 -8.525 2.581 0.258 1.00 0.00 O ATOM 131 CB CYS A 10 -6.956 -0.197 -1.075 1.00 0.00 C ATOM 132 SG CYS A 10 -6.609 -1.028 -2.646 1.00 0.00 S ATOM 0 H CYS A 10 -5.958 1.979 0.093 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.621 1.412 -2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.075 -0.228 -0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.755 -0.717 -0.546 1.00 0.00 H new ATOM 137 N PRO A 11 -9.657 0.927 -0.668 1.00 0.00 N ATOM 138 CA PRO A 11 -10.873 1.233 0.105 1.00 0.00 C ATOM 139 C PRO A 11 -10.869 0.481 1.438 1.00 0.00 C ATOM 140 O PRO A 11 -9.877 -0.100 1.834 1.00 0.00 O ATOM 141 CB PRO A 11 -11.989 0.736 -0.802 1.00 0.00 C ATOM 142 CG PRO A 11 -11.369 -0.323 -1.674 1.00 0.00 C ATOM 143 CD PRO A 11 -9.862 -0.204 -1.571 1.00 0.00 C ATOM 0 HA PRO A 11 -10.970 2.288 0.362 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.814 0.328 -0.219 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.395 1.549 -1.404 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -11.694 -1.314 -1.357 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.690 -0.198 -2.708 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.416 -1.116 -1.175 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.408 -0.024 -2.546 1.00 0.00 H new ATOM 151 N ALA A 12 -11.974 0.493 2.135 1.00 0.00 N ATOM 152 CA ALA A 12 -12.037 -0.215 3.446 1.00 0.00 C ATOM 153 C ALA A 12 -12.348 -1.701 3.237 1.00 0.00 C ATOM 154 O ALA A 12 -12.487 -2.454 4.180 1.00 0.00 O ATOM 155 CB ALA A 12 -13.175 0.466 4.208 1.00 0.00 C ATOM 0 H ALA A 12 -12.835 0.962 1.853 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.092 -0.163 3.986 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.286 0.001 5.187 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.947 1.525 4.333 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.104 0.359 3.648 1.00 0.00 H new ATOM 161 N GLY A 13 -12.460 -2.127 2.008 1.00 0.00 N ATOM 162 CA GLY A 13 -12.764 -3.562 1.744 1.00 0.00 C ATOM 163 C GLY A 13 -11.460 -4.355 1.652 1.00 0.00 C ATOM 164 O GLY A 13 -11.416 -5.531 1.956 1.00 0.00 O ATOM 0 H GLY A 13 -12.354 -1.545 1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.390 -3.964 2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -13.327 -3.660 0.816 1.00 0.00 H new ATOM 168 N SER A 14 -10.397 -3.724 1.238 1.00 0.00 N ATOM 169 CA SER A 14 -9.097 -4.446 1.130 1.00 0.00 C ATOM 170 C SER A 14 -8.148 -3.991 2.241 1.00 0.00 C ATOM 171 O SER A 14 -8.569 -3.650 3.328 1.00 0.00 O ATOM 172 CB SER A 14 -8.543 -4.061 -0.239 1.00 0.00 C ATOM 173 OG SER A 14 -9.592 -4.096 -1.196 1.00 0.00 O ATOM 0 H SER A 14 -10.371 -2.740 0.970 1.00 0.00 H new ATOM 0 HA SER A 14 -9.213 -5.525 1.233 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.104 -3.064 -0.199 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.748 -4.748 -0.529 1.00 0.00 H new ATOM 0 HG SER A 14 -9.259 -3.771 -2.059 1.00 0.00 H new ATOM 179 N THR A 15 -6.870 -3.983 1.978 1.00 0.00 N ATOM 180 CA THR A 15 -5.901 -3.548 3.023 1.00 0.00 C ATOM 181 C THR A 15 -4.552 -3.199 2.388 1.00 0.00 C ATOM 182 O THR A 15 -3.928 -4.017 1.742 1.00 0.00 O ATOM 183 CB THR A 15 -5.758 -4.749 3.958 1.00 0.00 C ATOM 184 OG1 THR A 15 -7.044 -5.273 4.254 1.00 0.00 O ATOM 185 CG2 THR A 15 -5.070 -4.309 5.251 1.00 0.00 C ATOM 0 H THR A 15 -6.456 -4.258 1.087 1.00 0.00 H new ATOM 0 HA THR A 15 -6.241 -2.657 3.552 1.00 0.00 H new ATOM 0 HB THR A 15 -5.157 -5.519 3.474 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.653 -4.538 4.476 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.968 -5.165 5.918 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.083 -3.909 5.020 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.669 -3.539 5.738 1.00 0.00 H new ATOM 193 N CYS A 16 -4.099 -1.990 2.572 1.00 0.00 N ATOM 194 CA CYS A 16 -2.790 -1.578 1.985 1.00 0.00 C ATOM 195 C CYS A 16 -1.692 -2.569 2.389 1.00 0.00 C ATOM 196 O CYS A 16 -1.435 -2.781 3.558 1.00 0.00 O ATOM 197 CB CYS A 16 -2.519 -0.198 2.583 1.00 0.00 C ATOM 198 SG CYS A 16 -2.225 0.995 1.254 1.00 0.00 S ATOM 0 H CYS A 16 -4.580 -1.266 3.106 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.807 -1.558 0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.368 0.120 3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.654 -0.241 3.244 1.00 0.00 H new ATOM 203 N SER A 17 -1.039 -3.177 1.433 1.00 0.00 N ATOM 204 CA SER A 17 0.041 -4.151 1.774 1.00 0.00 C ATOM 205 C SER A 17 1.270 -3.410 2.307 1.00 0.00 C ATOM 206 O SER A 17 1.423 -3.232 3.500 1.00 0.00 O ATOM 207 CB SER A 17 0.377 -4.867 0.465 1.00 0.00 C ATOM 208 OG SER A 17 -0.146 -6.188 0.509 1.00 0.00 O ATOM 0 H SER A 17 -1.205 -3.043 0.436 1.00 0.00 H new ATOM 0 HA SER A 17 -0.273 -4.852 2.547 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.046 -4.323 -0.380 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.457 -4.895 0.318 1.00 0.00 H new ATOM 0 HG SER A 17 0.065 -6.651 -0.328 1.00 0.00 H new ATOM 214 N SER A 18 2.146 -2.978 1.439 1.00 0.00 N ATOM 215 CA SER A 18 3.358 -2.254 1.915 1.00 0.00 C ATOM 216 C SER A 18 4.226 -1.809 0.730 1.00 0.00 C ATOM 217 O SER A 18 3.735 -1.277 -0.246 1.00 0.00 O ATOM 218 CB SER A 18 4.104 -3.267 2.785 1.00 0.00 C ATOM 219 OG SER A 18 4.932 -4.076 1.960 1.00 0.00 O ATOM 0 H SER A 18 2.075 -3.095 0.428 1.00 0.00 H new ATOM 0 HA SER A 18 3.105 -1.349 2.467 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.708 -2.749 3.529 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.393 -3.890 3.329 1.00 0.00 H new ATOM 0 HG SER A 18 5.413 -4.725 2.515 1.00 0.00 H new ATOM 225 N ALA A 19 5.515 -2.014 0.812 1.00 0.00 N ATOM 226 CA ALA A 19 6.416 -1.596 -0.303 1.00 0.00 C ATOM 227 C ALA A 19 7.877 -1.717 0.138 1.00 0.00 C ATOM 228 O ALA A 19 8.169 -1.839 1.311 1.00 0.00 O ATOM 229 CB ALA A 19 6.058 -0.134 -0.571 1.00 0.00 C ATOM 0 H ALA A 19 5.983 -2.454 1.604 1.00 0.00 H new ATOM 0 HA ALA A 19 6.295 -2.214 -1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.678 0.250 -1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.008 -0.062 -0.853 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.232 0.454 0.330 1.00 0.00 H new ATOM 235 N PHE A 20 8.804 -1.682 -0.784 1.00 0.00 N ATOM 236 CA PHE A 20 10.237 -1.794 -0.379 1.00 0.00 C ATOM 237 C PHE A 20 10.970 -0.468 -0.597 1.00 0.00 C ATOM 238 O PHE A 20 11.318 -0.110 -1.705 1.00 0.00 O ATOM 239 CB PHE A 20 10.867 -2.902 -1.239 1.00 0.00 C ATOM 240 CG PHE A 20 10.115 -3.115 -2.535 1.00 0.00 C ATOM 241 CD1 PHE A 20 10.108 -2.121 -3.523 1.00 0.00 C ATOM 242 CD2 PHE A 20 9.447 -4.325 -2.757 1.00 0.00 C ATOM 243 CE1 PHE A 20 9.432 -2.340 -4.730 1.00 0.00 C ATOM 244 CE2 PHE A 20 8.767 -4.541 -3.961 1.00 0.00 C ATOM 245 CZ PHE A 20 8.762 -3.551 -4.948 1.00 0.00 C ATOM 0 H PHE A 20 8.635 -1.582 -1.785 1.00 0.00 H new ATOM 0 HA PHE A 20 10.314 -2.034 0.681 1.00 0.00 H new ATOM 0 HB2 PHE A 20 11.903 -2.644 -1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 20 10.884 -3.834 -0.673 1.00 0.00 H new ATOM 0 HD1 PHE A 20 10.623 -1.187 -3.354 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.456 -5.093 -1.998 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.427 -1.575 -5.493 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.246 -5.472 -4.128 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.241 -3.720 -5.879 1.00 0.00 H new ATOM 255 N GLY A 21 11.220 0.258 0.460 1.00 0.00 N ATOM 256 CA GLY A 21 11.943 1.555 0.325 1.00 0.00 C ATOM 257 C GLY A 21 13.451 1.305 0.408 1.00 0.00 C ATOM 258 O GLY A 21 14.246 2.224 0.390 1.00 0.00 O ATOM 0 H GLY A 21 10.954 0.008 1.412 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.693 2.027 -0.625 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.633 2.241 1.113 1.00 0.00 H new ATOM 262 N PHE A 22 13.850 0.064 0.498 1.00 0.00 N ATOM 263 CA PHE A 22 15.304 -0.254 0.583 1.00 0.00 C ATOM 264 C PHE A 22 15.669 -1.295 -0.477 1.00 0.00 C ATOM 265 O PHE A 22 14.860 -2.121 -0.850 1.00 0.00 O ATOM 266 CB PHE A 22 15.495 -0.826 1.989 1.00 0.00 C ATOM 267 CG PHE A 22 16.965 -1.037 2.260 1.00 0.00 C ATOM 268 CD1 PHE A 22 17.903 -0.096 1.818 1.00 0.00 C ATOM 269 CD2 PHE A 22 17.390 -2.176 2.956 1.00 0.00 C ATOM 270 CE1 PHE A 22 19.266 -0.294 2.074 1.00 0.00 C ATOM 271 CE2 PHE A 22 18.752 -2.373 3.210 1.00 0.00 C ATOM 272 CZ PHE A 22 19.690 -1.432 2.770 1.00 0.00 C ATOM 0 H PHE A 22 13.229 -0.745 0.516 1.00 0.00 H new ATOM 0 HA PHE A 22 15.937 0.616 0.408 1.00 0.00 H new ATOM 0 HB2 PHE A 22 15.074 -0.145 2.729 1.00 0.00 H new ATOM 0 HB3 PHE A 22 14.959 -1.771 2.083 1.00 0.00 H new ATOM 0 HD1 PHE A 22 17.576 0.782 1.280 1.00 0.00 H new ATOM 0 HD2 PHE A 22 16.667 -2.902 3.297 1.00 0.00 H new ATOM 0 HE1 PHE A 22 19.990 0.432 1.734 1.00 0.00 H new ATOM 0 HE2 PHE A 22 19.080 -3.252 3.746 1.00 0.00 H new ATOM 0 HZ PHE A 22 20.741 -1.584 2.967 1.00 0.00 H new ATOM 282 N ARG A 23 16.879 -1.267 -0.968 1.00 0.00 N ATOM 283 CA ARG A 23 17.288 -2.261 -2.007 1.00 0.00 C ATOM 284 C ARG A 23 16.566 -1.973 -3.329 1.00 0.00 C ATOM 285 O ARG A 23 17.186 -1.796 -4.358 1.00 0.00 O ATOM 286 CB ARG A 23 16.869 -3.622 -1.448 1.00 0.00 C ATOM 287 CG ARG A 23 18.026 -4.614 -1.591 1.00 0.00 C ATOM 288 CD ARG A 23 19.294 -4.015 -0.972 1.00 0.00 C ATOM 289 NE ARG A 23 20.254 -3.891 -2.105 1.00 0.00 N ATOM 290 CZ ARG A 23 21.531 -3.758 -1.867 1.00 0.00 C ATOM 291 NH1 ARG A 23 22.129 -4.570 -1.039 1.00 0.00 N ATOM 292 NH2 ARG A 23 22.209 -2.812 -2.456 1.00 0.00 N ATOM 0 H ARG A 23 17.602 -0.601 -0.696 1.00 0.00 H new ATOM 0 HA ARG A 23 18.357 -2.222 -2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 23 16.588 -3.525 -0.399 1.00 0.00 H new ATOM 0 HB3 ARG A 23 15.992 -3.991 -1.980 1.00 0.00 H new ATOM 0 HG2 ARG A 23 17.777 -5.553 -1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.195 -4.842 -2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.091 -3.045 -0.518 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.691 -4.658 -0.186 1.00 0.00 H new ATOM 0 HE ARG A 23 19.914 -3.910 -3.066 1.00 0.00 H new ATOM 0 HH11 ARG A 23 21.599 -5.309 -0.577 1.00 0.00 H new ATOM 0 HH12 ARG A 23 23.127 -4.466 -0.853 1.00 0.00 H new ATOM 0 HH21 ARG A 23 21.742 -2.176 -3.102 1.00 0.00 H new ATOM 0 HH22 ARG A 23 23.207 -2.708 -2.270 1.00 0.00 H new ATOM 306 N ASN A 24 15.261 -1.922 -3.309 1.00 0.00 N ATOM 307 CA ASN A 24 14.506 -1.642 -4.564 1.00 0.00 C ATOM 308 C ASN A 24 14.437 -0.132 -4.814 1.00 0.00 C ATOM 309 O ASN A 24 14.039 0.316 -5.872 1.00 0.00 O ATOM 310 CB ASN A 24 13.106 -2.204 -4.314 1.00 0.00 C ATOM 311 CG ASN A 24 13.060 -3.674 -4.731 1.00 0.00 C ATOM 312 OD1 ASN A 24 14.172 -4.355 -4.802 1.00 0.00 O flip ATOM 313 ND2 ASN A 24 12.003 -4.209 -4.996 1.00 0.00 N flip ATOM 0 H ASN A 24 14.686 -2.062 -2.478 1.00 0.00 H new ATOM 0 HA ASN A 24 14.978 -2.089 -5.439 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.847 -2.107 -3.260 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.368 -1.633 -4.877 1.00 0.00 H new ATOM 0 HD21 ASN A 24 11.134 -3.677 -4.941 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.984 -5.190 -5.274 1.00 0.00 H new ATOM 320 N LEU A 25 14.814 0.656 -3.844 1.00 0.00 N ATOM 321 CA LEU A 25 14.764 2.138 -4.018 1.00 0.00 C ATOM 322 C LEU A 25 13.402 2.560 -4.576 1.00 0.00 C ATOM 323 O LEU A 25 13.282 3.551 -5.268 1.00 0.00 O ATOM 324 CB LEU A 25 15.880 2.464 -5.013 1.00 0.00 C ATOM 325 CG LEU A 25 17.242 2.247 -4.347 1.00 0.00 C ATOM 326 CD1 LEU A 25 17.258 2.923 -2.974 1.00 0.00 C ATOM 327 CD2 LEU A 25 17.487 0.747 -4.178 1.00 0.00 C ATOM 0 H LEU A 25 15.155 0.338 -2.937 1.00 0.00 H new ATOM 0 HA LEU A 25 14.897 2.667 -3.075 1.00 0.00 H new ATOM 0 HB2 LEU A 25 15.790 1.831 -5.896 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.790 3.496 -5.351 1.00 0.00 H new ATOM 0 HG LEU A 25 18.024 2.680 -4.971 1.00 0.00 H new ATOM 0 HD11 LEU A 25 18.228 2.767 -2.503 1.00 0.00 H new ATOM 0 HD12 LEU A 25 17.080 3.992 -3.093 1.00 0.00 H new ATOM 0 HD13 LEU A 25 16.477 2.493 -2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 25 18.456 0.588 -3.704 1.00 0.00 H new ATOM 0 HD22 LEU A 25 16.703 0.318 -3.554 1.00 0.00 H new ATOM 0 HD23 LEU A 25 17.477 0.264 -5.155 1.00 0.00 H new ATOM 339 N SER A 26 12.373 1.817 -4.272 1.00 0.00 N ATOM 340 CA SER A 26 11.014 2.173 -4.773 1.00 0.00 C ATOM 341 C SER A 26 9.970 1.876 -3.692 1.00 0.00 C ATOM 342 O SER A 26 10.282 1.814 -2.520 1.00 0.00 O ATOM 343 CB SER A 26 10.800 1.283 -5.999 1.00 0.00 C ATOM 344 OG SER A 26 11.707 0.190 -5.950 1.00 0.00 O ATOM 0 H SER A 26 12.415 0.976 -3.696 1.00 0.00 H new ATOM 0 HA SER A 26 10.920 3.230 -5.023 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.773 0.918 -6.023 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.955 1.858 -6.912 1.00 0.00 H new ATOM 0 HG SER A 26 12.594 0.488 -6.241 1.00 0.00 H new ATOM 350 N LEU A 27 8.735 1.697 -4.069 1.00 0.00 N ATOM 351 CA LEU A 27 7.689 1.406 -3.050 1.00 0.00 C ATOM 352 C LEU A 27 6.887 0.167 -3.454 1.00 0.00 C ATOM 353 O LEU A 27 6.980 -0.868 -2.828 1.00 0.00 O ATOM 354 CB LEU A 27 6.799 2.648 -3.029 1.00 0.00 C ATOM 355 CG LEU A 27 6.917 3.334 -1.667 1.00 0.00 C ATOM 356 CD1 LEU A 27 8.395 3.532 -1.324 1.00 0.00 C ATOM 357 CD2 LEU A 27 6.219 4.694 -1.717 1.00 0.00 C ATOM 0 H LEU A 27 8.406 1.739 -5.034 1.00 0.00 H new ATOM 0 HA LEU A 27 8.114 1.197 -2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.096 3.335 -3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.763 2.370 -3.220 1.00 0.00 H new ATOM 0 HG LEU A 27 6.446 2.713 -0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.481 4.021 -0.354 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.893 2.563 -1.288 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.865 4.153 -2.086 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.303 5.182 -0.746 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.689 5.316 -2.478 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.166 4.554 -1.962 1.00 0.00 H new ATOM 369 N VAL A 28 6.105 0.261 -4.495 1.00 0.00 N ATOM 370 CA VAL A 28 5.304 -0.919 -4.929 1.00 0.00 C ATOM 371 C VAL A 28 4.415 -1.401 -3.776 1.00 0.00 C ATOM 372 O VAL A 28 4.895 -1.898 -2.777 1.00 0.00 O ATOM 373 CB VAL A 28 6.342 -1.983 -5.295 1.00 0.00 C ATOM 374 CG1 VAL A 28 5.677 -3.360 -5.331 1.00 0.00 C ATOM 375 CG2 VAL A 28 6.933 -1.666 -6.673 1.00 0.00 C ATOM 0 H VAL A 28 5.986 1.101 -5.062 1.00 0.00 H new ATOM 0 HA VAL A 28 4.643 -0.692 -5.765 1.00 0.00 H new ATOM 0 HB VAL A 28 7.136 -1.985 -4.548 1.00 0.00 H new ATOM 0 HG11 VAL A 28 6.418 -4.115 -5.592 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.257 -3.587 -4.351 1.00 0.00 H new ATOM 0 HG13 VAL A 28 4.881 -3.360 -6.076 1.00 0.00 H new ATOM 0 HG21 VAL A 28 7.672 -2.423 -6.935 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.137 -1.663 -7.418 1.00 0.00 H new ATOM 0 HG23 VAL A 28 7.410 -0.686 -6.648 1.00 0.00 H new ATOM 385 N TRP A 29 3.125 -1.252 -3.900 1.00 0.00 N ATOM 386 CA TRP A 29 2.217 -1.697 -2.802 1.00 0.00 C ATOM 387 C TRP A 29 1.281 -2.804 -3.292 1.00 0.00 C ATOM 388 O TRP A 29 1.324 -3.207 -4.437 1.00 0.00 O ATOM 389 CB TRP A 29 1.413 -0.451 -2.425 1.00 0.00 C ATOM 390 CG TRP A 29 2.258 0.460 -1.594 1.00 0.00 C ATOM 391 CD1 TRP A 29 3.302 1.183 -2.055 1.00 0.00 C ATOM 392 CD2 TRP A 29 2.148 0.759 -0.172 1.00 0.00 C ATOM 393 NE1 TRP A 29 3.841 1.909 -1.008 1.00 0.00 N ATOM 394 CE2 TRP A 29 3.165 1.680 0.174 1.00 0.00 C ATOM 395 CE3 TRP A 29 1.274 0.325 0.843 1.00 0.00 C ATOM 396 CZ2 TRP A 29 3.310 2.155 1.478 1.00 0.00 C ATOM 397 CZ3 TRP A 29 1.418 0.801 2.157 1.00 0.00 C ATOM 398 CH2 TRP A 29 2.435 1.714 2.474 1.00 0.00 C ATOM 0 H TRP A 29 2.660 -0.843 -4.711 1.00 0.00 H new ATOM 0 HA TRP A 29 2.770 -2.104 -1.955 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.081 0.066 -3.325 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.518 -0.737 -1.873 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.658 1.193 -3.075 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.640 2.537 -1.098 1.00 0.00 H new ATOM 0 HE3 TRP A 29 0.488 -0.378 0.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.094 2.859 1.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.742 0.462 2.928 1.00 0.00 H new ATOM 0 HH2 TRP A 29 2.541 2.075 3.486 1.00 0.00 H new ATOM 409 N GLY A 30 0.434 -3.297 -2.428 1.00 0.00 N ATOM 410 CA GLY A 30 -0.507 -4.378 -2.842 1.00 0.00 C ATOM 411 C GLY A 30 -1.849 -4.194 -2.129 1.00 0.00 C ATOM 412 O GLY A 30 -1.919 -3.656 -1.043 1.00 0.00 O ATOM 0 H GLY A 30 0.353 -2.999 -1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.652 -4.354 -3.922 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.086 -5.353 -2.599 1.00 0.00 H new ATOM 416 N CYS A 31 -2.919 -4.641 -2.729 1.00 0.00 N ATOM 417 CA CYS A 31 -4.252 -4.492 -2.078 1.00 0.00 C ATOM 418 C CYS A 31 -4.912 -5.864 -1.916 1.00 0.00 C ATOM 419 O CYS A 31 -5.204 -6.542 -2.881 1.00 0.00 O ATOM 420 CB CYS A 31 -5.064 -3.607 -3.027 1.00 0.00 C ATOM 421 SG CYS A 31 -6.534 -2.990 -2.166 1.00 0.00 S ATOM 0 H CYS A 31 -2.928 -5.102 -3.639 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.181 -4.054 -1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.455 -2.772 -3.374 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.358 -4.175 -3.910 1.00 0.00 H new ATOM 426 N SER A 32 -5.148 -6.277 -0.701 1.00 0.00 N ATOM 427 CA SER A 32 -5.783 -7.607 -0.477 1.00 0.00 C ATOM 428 C SER A 32 -7.244 -7.434 -0.049 1.00 0.00 C ATOM 429 O SER A 32 -7.520 -6.991 1.049 1.00 0.00 O ATOM 430 CB SER A 32 -4.969 -8.248 0.646 1.00 0.00 C ATOM 431 OG SER A 32 -4.007 -9.133 0.084 1.00 0.00 O ATOM 0 H SER A 32 -4.929 -5.752 0.146 1.00 0.00 H new ATOM 0 HA SER A 32 -5.788 -8.218 -1.379 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.471 -7.478 1.235 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.628 -8.791 1.324 1.00 0.00 H new ATOM 0 HG SER A 32 -3.482 -9.544 0.802 1.00 0.00 H new ATOM 437 N PRO A 33 -8.131 -7.793 -0.935 1.00 0.00 N ATOM 438 CA PRO A 33 -9.581 -7.680 -0.649 1.00 0.00 C ATOM 439 C PRO A 33 -10.013 -8.764 0.344 1.00 0.00 C ATOM 440 O PRO A 33 -9.374 -9.789 0.473 1.00 0.00 O ATOM 441 CB PRO A 33 -10.233 -7.896 -2.011 1.00 0.00 C ATOM 442 CG PRO A 33 -9.240 -8.692 -2.796 1.00 0.00 C ATOM 443 CD PRO A 33 -7.872 -8.334 -2.273 1.00 0.00 C ATOM 0 HA PRO A 33 -9.858 -6.727 -0.198 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -11.179 -8.430 -1.915 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.451 -6.946 -2.499 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.428 -9.760 -2.684 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -9.318 -8.464 -3.859 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -7.220 -9.207 -2.231 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.381 -7.600 -2.912 1.00 0.00 H new ATOM 451 N VAL A 34 -11.090 -8.543 1.046 1.00 0.00 N ATOM 452 CA VAL A 34 -11.560 -9.562 2.029 1.00 0.00 C ATOM 453 C VAL A 34 -12.338 -10.668 1.311 1.00 0.00 C ATOM 454 O VAL A 34 -12.488 -11.762 1.816 1.00 0.00 O ATOM 455 CB VAL A 34 -12.473 -8.798 2.986 1.00 0.00 C ATOM 456 CG1 VAL A 34 -12.999 -9.751 4.063 1.00 0.00 C ATOM 457 CG2 VAL A 34 -11.681 -7.668 3.649 1.00 0.00 C ATOM 0 H VAL A 34 -11.665 -7.703 0.982 1.00 0.00 H new ATOM 0 HA VAL A 34 -10.734 -10.043 2.553 1.00 0.00 H new ATOM 0 HB VAL A 34 -13.313 -8.380 2.431 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -13.650 -9.205 4.745 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -13.561 -10.557 3.592 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -12.160 -10.170 4.619 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -12.330 -7.121 4.333 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.842 -8.088 4.204 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.306 -6.989 2.883 1.00 0.00 H new ATOM 467 N GLU A 35 -12.832 -10.390 0.134 1.00 0.00 N ATOM 468 CA GLU A 35 -13.599 -11.428 -0.617 1.00 0.00 C ATOM 469 C GLU A 35 -13.410 -11.240 -2.124 1.00 0.00 C ATOM 470 O GLU A 35 -12.616 -10.393 -2.502 1.00 0.00 O ATOM 471 CB GLU A 35 -15.061 -11.201 -0.228 1.00 0.00 C ATOM 472 CG GLU A 35 -15.500 -9.806 -0.674 1.00 0.00 C ATOM 473 CD GLU A 35 -15.905 -9.843 -2.149 1.00 0.00 C ATOM 474 OE1 GLU A 35 -16.542 -10.806 -2.545 1.00 0.00 O ATOM 475 OE2 GLU A 35 -15.572 -8.908 -2.858 1.00 0.00 O ATOM 476 OXT GLU A 35 -14.064 -11.944 -2.876 1.00 0.00 O ATOM 0 H GLU A 35 -12.738 -9.491 -0.340 1.00 0.00 H new ATOM 0 HA GLU A 35 -13.266 -12.438 -0.379 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -15.693 -11.958 -0.692 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -15.181 -11.303 0.851 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -16.337 -9.465 -0.065 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.688 -9.094 -0.527 1.00 0.00 H new