USER MOD reduce.3.24.130724 H: found=0, std=0, add=726, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 724 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 NoAdj-H: A 80 HIS HD1 : A 80 HIS ND1 : A 109 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HD1 : A 82 HIS ND1 : A 110 ZNZN :(H bumps) USER MOD Set 1.1: A 14 ASN : amide:sc= 0.00104 X(o=-0.13,f=-0.071) USER MOD Set 1.2: A 50 MET CE :methyl 152:sc= -0.134 (180deg=-0.559) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= 2.42 (180deg=2.22) USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.029 (180deg=-0.271) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= -0.0476 (180deg=-0.32) USER MOD Single : A 27 SER OG : rot 170:sc= -0.246 USER MOD Single : A 28 ASN : amide:sc= 1.29 K(o=1.3,f=-0.033) USER MOD Single : A 30 SER OG : rot -132:sc= 1.45 USER MOD Single : A 32 GLN : amide:sc= -2.44! C(o=-2.4!,f=-7.2!) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0157 USER MOD Single : A 41 ASN : amide:sc= 0.976 K(o=0.98,f=-0.9) USER MOD Single : A 47 ASN :FLIP amide:sc= -0.622 F(o=-2.1,f=-0.62) USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 57 GLN : amide:sc= -0.246 X(o=-0.25,f=-0.52) USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 60 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot -66:sc= -0.0393 USER MOD Single : A 76 ASN : amide:sc= 0.0334 K(o=0.033,f=-3.9!) USER MOD Single : A 77 HIS :FLIP no HE2:sc= -3.74 F(o=-4.9,f=-3.7) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0826) USER MOD Single : A 90 THR OG1 : rot 2:sc= 0.336 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 98 ASN : amide:sc= -0.289 X(o=-0.29,f=-0.097) USER MOD Single : A 104 GLN : amide:sc= -0.87 K(o=-0.87,f=-2.9!) USER MOD Single : A 105 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0771) USER MOD Single : A 106 TYR OH : rot -155:sc= 1.08 USER MOD Single : A 108 HIS : no HE2:sc= 0.487 K(o=0.49,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 10.769 -6.158 -3.593 1.00 70.53 N ATOM 2 CA GLY A 9 11.592 -5.882 -4.733 1.00 22.32 C ATOM 3 C GLY A 9 10.803 -5.198 -5.815 1.00 31.13 C ATOM 4 O GLY A 9 11.256 -4.221 -6.409 1.00 2.04 O ATOM 0 HA2 GLY A 9 12.431 -5.252 -4.436 1.00 22.32 H new ATOM 0 HA3 GLY A 9 12.012 -6.812 -5.117 1.00 22.32 H new ATOM 8 N GLY A 10 9.598 -5.665 -6.027 1.00 71.21 N ATOM 9 CA GLY A 10 8.798 -5.153 -7.104 1.00 51.31 C ATOM 10 C GLY A 10 8.704 -6.154 -8.219 1.00 53.43 C ATOM 11 O GLY A 10 8.322 -7.307 -7.992 1.00 24.51 O ATOM 0 H GLY A 10 9.154 -6.395 -5.470 1.00 71.21 H new ATOM 0 HA2 GLY A 10 7.799 -4.913 -6.739 1.00 51.31 H new ATOM 0 HA3 GLY A 10 9.233 -4.226 -7.477 1.00 51.31 H new ATOM 15 N GLY A 11 9.060 -5.736 -9.415 1.00 31.15 N ATOM 16 CA GLY A 11 9.032 -6.637 -10.540 1.00 73.54 C ATOM 17 C GLY A 11 7.656 -6.760 -11.137 1.00 45.33 C ATOM 18 O GLY A 11 7.357 -7.738 -11.829 1.00 13.23 O ATOM 0 H GLY A 11 9.369 -4.788 -9.629 1.00 31.15 H new ATOM 0 HA2 GLY A 11 9.727 -6.285 -11.303 1.00 73.54 H new ATOM 0 HA3 GLY A 11 9.378 -7.621 -10.224 1.00 73.54 H new ATOM 22 N GLY A 12 6.818 -5.776 -10.872 1.00 21.33 N ATOM 23 CA GLY A 12 5.473 -5.807 -11.369 1.00 55.31 C ATOM 24 C GLY A 12 4.843 -4.441 -11.423 1.00 62.12 C ATOM 25 O GLY A 12 4.482 -3.884 -10.396 1.00 41.14 O ATOM 0 H GLY A 12 7.052 -4.953 -10.317 1.00 21.33 H new ATOM 0 HA2 GLY A 12 5.469 -6.244 -12.367 1.00 55.31 H new ATOM 0 HA3 GLY A 12 4.870 -6.456 -10.734 1.00 55.31 H new ATOM 29 N THR A 13 4.727 -3.898 -12.605 1.00 71.50 N ATOM 30 CA THR A 13 4.033 -2.645 -12.794 1.00 54.12 C ATOM 31 C THR A 13 2.972 -2.828 -13.874 1.00 73.13 C ATOM 32 O THR A 13 3.264 -3.333 -14.959 1.00 65.35 O ATOM 33 CB THR A 13 5.010 -1.517 -13.192 1.00 20.31 C ATOM 34 OG1 THR A 13 6.064 -1.438 -12.216 1.00 43.32 O ATOM 35 CG2 THR A 13 4.288 -0.176 -13.245 1.00 42.11 C ATOM 0 H THR A 13 5.106 -4.305 -13.460 1.00 71.50 H new ATOM 0 HA THR A 13 3.563 -2.356 -11.854 1.00 54.12 H new ATOM 0 HB THR A 13 5.419 -1.741 -14.177 1.00 20.31 H new ATOM 0 HG1 THR A 13 6.688 -0.724 -12.465 1.00 43.32 H new ATOM 0 HG21 THR A 13 4.993 0.606 -13.527 1.00 42.11 H new ATOM 0 HG22 THR A 13 3.485 -0.224 -13.981 1.00 42.11 H new ATOM 0 HG23 THR A 13 3.868 0.050 -12.265 1.00 42.11 H new ATOM 43 N ASN A 14 1.754 -2.444 -13.579 1.00 41.10 N ATOM 44 CA ASN A 14 0.661 -2.634 -14.512 1.00 20.03 C ATOM 45 C ASN A 14 0.280 -1.311 -15.156 1.00 3.51 C ATOM 46 O ASN A 14 0.395 -0.253 -14.543 1.00 22.44 O ATOM 47 CB ASN A 14 -0.548 -3.275 -13.808 1.00 44.02 C ATOM 48 CG ASN A 14 -1.301 -2.322 -12.896 1.00 5.30 C ATOM 49 OD1 ASN A 14 -0.891 -2.070 -11.766 1.00 60.13 O ATOM 50 ND2 ASN A 14 -2.435 -1.833 -13.360 1.00 21.25 N ATOM 0 H ASN A 14 1.491 -1.997 -12.701 1.00 41.10 H new ATOM 0 HA ASN A 14 0.989 -3.313 -15.299 1.00 20.03 H new ATOM 0 HB2 ASN A 14 -1.234 -3.660 -14.562 1.00 44.02 H new ATOM 0 HB3 ASN A 14 -0.206 -4.129 -13.223 1.00 44.02 H new ATOM 0 HD21 ASN A 14 -3.005 -1.222 -12.774 1.00 21.25 H new ATOM 0 HD22 ASN A 14 -2.742 -2.065 -14.304 1.00 21.25 H new ATOM 57 N SER A 15 -0.150 -1.371 -16.395 1.00 20.33 N ATOM 58 CA SER A 15 -0.557 -0.188 -17.124 1.00 21.23 C ATOM 59 C SER A 15 -2.078 -0.104 -17.158 1.00 52.11 C ATOM 60 O SER A 15 -2.685 0.105 -18.208 1.00 65.11 O ATOM 61 CB SER A 15 -0.001 -0.255 -18.544 1.00 0.02 C ATOM 62 OG SER A 15 1.410 -0.412 -18.530 1.00 45.31 O ATOM 0 H SER A 15 -0.228 -2.238 -16.927 1.00 20.33 H new ATOM 0 HA SER A 15 -0.168 0.701 -16.628 1.00 21.23 H new ATOM 0 HB2 SER A 15 -0.458 -1.088 -19.079 1.00 0.02 H new ATOM 0 HB3 SER A 15 -0.264 0.654 -19.085 1.00 0.02 H new ATOM 0 HG SER A 15 1.744 -0.454 -19.451 1.00 45.31 H new ATOM 68 N GLY A 16 -2.686 -0.268 -16.008 1.00 54.12 N ATOM 69 CA GLY A 16 -4.129 -0.299 -15.946 1.00 22.43 C ATOM 70 C GLY A 16 -4.740 1.069 -15.768 1.00 22.52 C ATOM 71 O GLY A 16 -5.959 1.221 -15.825 1.00 62.45 O ATOM 0 H GLY A 16 -2.212 -0.381 -15.112 1.00 54.12 H new ATOM 0 HA2 GLY A 16 -4.517 -0.748 -16.860 1.00 22.43 H new ATOM 0 HA3 GLY A 16 -4.438 -0.939 -15.120 1.00 22.43 H new ATOM 75 N ALA A 17 -3.909 2.063 -15.546 1.00 12.52 N ATOM 76 CA ALA A 17 -4.397 3.410 -15.363 1.00 12.12 C ATOM 77 C ALA A 17 -4.344 4.166 -16.677 1.00 14.44 C ATOM 78 O ALA A 17 -3.269 4.373 -17.247 1.00 64.10 O ATOM 79 CB ALA A 17 -3.602 4.131 -14.279 1.00 30.50 C ATOM 0 H ALA A 17 -2.895 1.964 -15.488 1.00 12.52 H new ATOM 0 HA ALA A 17 -5.436 3.365 -15.035 1.00 12.12 H new ATOM 0 HB1 ALA A 17 -3.987 5.144 -14.158 1.00 30.50 H new ATOM 0 HB2 ALA A 17 -3.699 3.591 -13.337 1.00 30.50 H new ATOM 0 HB3 ALA A 17 -2.551 4.174 -14.566 1.00 30.50 H new ATOM 85 N GLY A 18 -5.506 4.532 -17.172 1.00 1.01 N ATOM 86 CA GLY A 18 -5.592 5.319 -18.382 1.00 60.15 C ATOM 87 C GLY A 18 -6.215 6.656 -18.102 1.00 32.40 C ATOM 88 O GLY A 18 -6.871 7.253 -18.959 1.00 21.24 O ATOM 0 H GLY A 18 -6.406 4.296 -16.754 1.00 1.01 H new ATOM 0 HA2 GLY A 18 -4.596 5.457 -18.803 1.00 60.15 H new ATOM 0 HA3 GLY A 18 -6.182 4.786 -19.127 1.00 60.15 H new ATOM 92 N LYS A 19 -6.012 7.130 -16.893 1.00 24.14 N ATOM 93 CA LYS A 19 -6.586 8.374 -16.454 1.00 52.41 C ATOM 94 C LYS A 19 -5.716 9.529 -16.899 1.00 52.51 C ATOM 95 O LYS A 19 -4.602 9.704 -16.399 1.00 63.13 O ATOM 96 CB LYS A 19 -6.717 8.394 -14.931 1.00 72.23 C ATOM 97 CG LYS A 19 -7.611 7.306 -14.354 1.00 12.04 C ATOM 98 CD LYS A 19 -9.043 7.441 -14.839 1.00 45.44 C ATOM 99 CE LYS A 19 -9.939 6.393 -14.200 1.00 23.02 C ATOM 100 NZ LYS A 19 -9.536 5.013 -14.553 1.00 22.41 N ATOM 0 H LYS A 19 -5.443 6.660 -16.189 1.00 24.14 H new ATOM 0 HA LYS A 19 -7.577 8.472 -16.897 1.00 52.41 H new ATOM 0 HB2 LYS A 19 -5.723 8.298 -14.493 1.00 72.23 H new ATOM 0 HB3 LYS A 19 -7.107 9.365 -14.626 1.00 72.23 H new ATOM 0 HG2 LYS A 19 -7.222 6.328 -14.636 1.00 12.04 H new ATOM 0 HG3 LYS A 19 -7.589 7.356 -13.265 1.00 12.04 H new ATOM 0 HD2 LYS A 19 -9.418 8.437 -14.603 1.00 45.44 H new ATOM 0 HD3 LYS A 19 -9.074 7.338 -15.924 1.00 45.44 H new ATOM 0 HE2 LYS A 19 -9.914 6.510 -13.117 1.00 23.02 H new ATOM 0 HE3 LYS A 19 -10.969 6.559 -14.515 1.00 23.02 H new ATOM 0 HZ1 LYS A 19 -10.305 4.355 -14.314 1.00 22.41 H new ATOM 0 HZ2 LYS A 19 -9.338 4.959 -15.573 1.00 22.41 H new ATOM 0 HZ3 LYS A 19 -8.681 4.754 -14.021 1.00 22.41 H new ATOM 114 N LYS A 20 -6.189 10.272 -17.880 1.00 30.44 N ATOM 115 CA LYS A 20 -5.530 11.500 -18.259 1.00 40.13 C ATOM 116 C LYS A 20 -5.721 12.509 -17.135 1.00 23.11 C ATOM 117 O LYS A 20 -4.825 13.288 -16.809 1.00 54.23 O ATOM 118 CB LYS A 20 -6.047 12.038 -19.599 1.00 54.23 C ATOM 119 CG LYS A 20 -5.256 13.238 -20.121 1.00 1.21 C ATOM 120 CD LYS A 20 -5.726 13.674 -21.501 1.00 32.11 C ATOM 121 CE LYS A 20 -7.052 14.419 -21.441 1.00 72.34 C ATOM 122 NZ LYS A 20 -6.925 15.732 -20.764 1.00 42.44 N ATOM 0 H LYS A 20 -7.022 10.047 -18.424 1.00 30.44 H new ATOM 0 HA LYS A 20 -4.467 11.311 -18.406 1.00 40.13 H new ATOM 0 HB2 LYS A 20 -6.011 11.239 -20.340 1.00 54.23 H new ATOM 0 HB3 LYS A 20 -7.093 12.323 -19.488 1.00 54.23 H new ATOM 0 HG2 LYS A 20 -5.357 14.070 -19.424 1.00 1.21 H new ATOM 0 HG3 LYS A 20 -4.197 12.984 -20.162 1.00 1.21 H new ATOM 0 HD2 LYS A 20 -4.970 14.314 -21.956 1.00 32.11 H new ATOM 0 HD3 LYS A 20 -5.830 12.799 -22.142 1.00 32.11 H new ATOM 0 HE2 LYS A 20 -7.429 14.568 -22.453 1.00 72.34 H new ATOM 0 HE3 LYS A 20 -7.786 13.810 -20.914 1.00 72.34 H new ATOM 0 HZ1 LYS A 20 -7.751 16.321 -20.991 1.00 42.44 H new ATOM 0 HZ2 LYS A 20 -6.875 15.589 -19.735 1.00 42.44 H new ATOM 0 HZ3 LYS A 20 -6.060 16.208 -21.090 1.00 42.44 H new ATOM 136 N ARG A 21 -6.924 12.483 -16.553 1.00 42.44 N ATOM 137 CA ARG A 21 -7.232 13.273 -15.377 1.00 24.10 C ATOM 138 C ARG A 21 -6.517 12.707 -14.158 1.00 32.21 C ATOM 139 O ARG A 21 -6.645 11.521 -13.845 1.00 11.31 O ATOM 140 CB ARG A 21 -8.749 13.314 -15.114 1.00 3.24 C ATOM 141 CG ARG A 21 -9.115 13.972 -13.781 1.00 32.21 C ATOM 142 CD ARG A 21 -10.615 14.019 -13.555 1.00 15.31 C ATOM 143 NE ARG A 21 -11.287 14.971 -14.440 1.00 64.54 N ATOM 144 CZ ARG A 21 -12.498 14.805 -14.976 1.00 35.20 C ATOM 145 NH1 ARG A 21 -13.134 13.639 -14.868 1.00 3.15 N ATOM 146 NH2 ARG A 21 -13.053 15.797 -15.656 1.00 31.31 N ATOM 0 H ARG A 21 -7.702 11.914 -16.888 1.00 42.44 H new ATOM 0 HA ARG A 21 -6.886 14.290 -15.560 1.00 24.10 H new ATOM 0 HB2 ARG A 21 -9.237 13.856 -15.925 1.00 3.24 H new ATOM 0 HB3 ARG A 21 -9.141 12.297 -15.129 1.00 3.24 H new ATOM 0 HG2 ARG A 21 -8.644 13.423 -12.966 1.00 32.21 H new ATOM 0 HG3 ARG A 21 -8.714 14.985 -13.756 1.00 32.21 H new ATOM 0 HD2 ARG A 21 -11.034 13.025 -13.712 1.00 15.31 H new ATOM 0 HD3 ARG A 21 -10.814 14.289 -12.518 1.00 15.31 H new ATOM 0 HE ARG A 21 -10.789 15.832 -14.666 1.00 64.54 H new ATOM 0 HH11 ARG A 21 -12.696 12.863 -14.372 1.00 3.15 H new ATOM 0 HH12 ARG A 21 -14.059 13.523 -15.281 1.00 3.15 H new ATOM 0 HH21 ARG A 21 -12.555 16.680 -15.767 1.00 31.31 H new ATOM 0 HH22 ARG A 21 -13.978 15.678 -16.069 1.00 31.31 H new ATOM 160 N PHE A 22 -5.787 13.557 -13.481 1.00 33.42 N ATOM 161 CA PHE A 22 -5.075 13.183 -12.291 1.00 54.31 C ATOM 162 C PHE A 22 -5.018 14.404 -11.371 1.00 14.33 C ATOM 163 O PHE A 22 -4.163 15.280 -11.531 1.00 21.23 O ATOM 164 CB PHE A 22 -3.665 12.710 -12.679 1.00 32.13 C ATOM 165 CG PHE A 22 -2.847 12.145 -11.556 1.00 1.33 C ATOM 166 CD1 PHE A 22 -3.116 10.880 -11.059 1.00 30.21 C ATOM 167 CD2 PHE A 22 -1.801 12.865 -11.011 1.00 13.14 C ATOM 168 CE1 PHE A 22 -2.358 10.350 -10.036 1.00 4.45 C ATOM 169 CE2 PHE A 22 -1.041 12.338 -9.990 1.00 61.23 C ATOM 170 CZ PHE A 22 -1.321 11.080 -9.503 1.00 50.34 C ATOM 0 H PHE A 22 -5.671 14.535 -13.745 1.00 33.42 H new ATOM 0 HA PHE A 22 -5.574 12.366 -11.769 1.00 54.31 H new ATOM 0 HB2 PHE A 22 -3.755 11.953 -13.458 1.00 32.13 H new ATOM 0 HB3 PHE A 22 -3.124 13.551 -13.113 1.00 32.13 H new ATOM 0 HD1 PHE A 22 -3.928 10.303 -11.477 1.00 30.21 H new ATOM 0 HD2 PHE A 22 -1.577 13.851 -11.390 1.00 13.14 H new ATOM 0 HE1 PHE A 22 -2.578 9.364 -9.654 1.00 4.45 H new ATOM 0 HE2 PHE A 22 -0.226 12.911 -9.572 1.00 61.23 H new ATOM 0 HZ PHE A 22 -0.726 10.667 -8.702 1.00 50.34 H new ATOM 180 N GLU A 23 -5.945 14.474 -10.431 1.00 74.24 N ATOM 181 CA GLU A 23 -6.091 15.653 -9.594 1.00 22.45 C ATOM 182 C GLU A 23 -6.719 15.263 -8.259 1.00 60.23 C ATOM 183 O GLU A 23 -7.866 14.820 -8.209 1.00 65.23 O ATOM 184 CB GLU A 23 -6.974 16.680 -10.342 1.00 12.25 C ATOM 185 CG GLU A 23 -6.866 18.133 -9.876 1.00 63.01 C ATOM 186 CD GLU A 23 -7.455 18.408 -8.504 1.00 32.21 C ATOM 187 OE1 GLU A 23 -8.688 18.248 -8.329 1.00 12.02 O ATOM 188 OE2 GLU A 23 -6.697 18.817 -7.607 1.00 43.02 O ATOM 0 H GLU A 23 -6.609 13.727 -10.228 1.00 74.24 H new ATOM 0 HA GLU A 23 -5.117 16.098 -9.390 1.00 22.45 H new ATOM 0 HB2 GLU A 23 -6.721 16.641 -11.402 1.00 12.25 H new ATOM 0 HB3 GLU A 23 -8.014 16.368 -10.250 1.00 12.25 H new ATOM 0 HG2 GLU A 23 -5.814 18.420 -9.868 1.00 63.01 H new ATOM 0 HG3 GLU A 23 -7.365 18.771 -10.605 1.00 63.01 H new ATOM 195 N VAL A 24 -5.957 15.391 -7.191 1.00 13.53 N ATOM 196 CA VAL A 24 -6.461 15.106 -5.858 1.00 54.54 C ATOM 197 C VAL A 24 -6.148 16.277 -4.929 1.00 35.32 C ATOM 198 O VAL A 24 -5.001 16.726 -4.844 1.00 3.31 O ATOM 199 CB VAL A 24 -5.863 13.781 -5.291 1.00 43.51 C ATOM 200 CG1 VAL A 24 -4.340 13.784 -5.342 1.00 3.00 C ATOM 201 CG2 VAL A 24 -6.364 13.506 -3.879 1.00 24.52 C ATOM 0 H VAL A 24 -4.983 15.692 -7.219 1.00 13.53 H new ATOM 0 HA VAL A 24 -7.541 14.975 -5.921 1.00 54.54 H new ATOM 0 HB VAL A 24 -6.210 12.970 -5.932 1.00 43.51 H new ATOM 0 HG11 VAL A 24 -3.961 12.845 -4.939 1.00 3.00 H new ATOM 0 HG12 VAL A 24 -4.011 13.895 -6.375 1.00 3.00 H new ATOM 0 HG13 VAL A 24 -3.958 14.615 -4.749 1.00 3.00 H new ATOM 0 HG21 VAL A 24 -5.929 12.576 -3.513 1.00 24.52 H new ATOM 0 HG22 VAL A 24 -6.072 14.326 -3.223 1.00 24.52 H new ATOM 0 HG23 VAL A 24 -7.450 13.419 -3.889 1.00 24.52 H new ATOM 211 N LYS A 25 -7.161 16.802 -4.270 1.00 11.35 N ATOM 212 CA LYS A 25 -6.964 17.921 -3.362 1.00 62.31 C ATOM 213 C LYS A 25 -6.255 17.539 -2.076 1.00 30.14 C ATOM 214 O LYS A 25 -5.342 18.239 -1.637 1.00 70.54 O ATOM 215 CB LYS A 25 -8.269 18.663 -3.087 1.00 72.35 C ATOM 216 CG LYS A 25 -8.825 19.371 -4.303 1.00 4.03 C ATOM 217 CD LYS A 25 -7.890 20.476 -4.746 1.00 31.03 C ATOM 218 CE LYS A 25 -8.391 21.185 -5.981 1.00 15.30 C ATOM 219 NZ LYS A 25 -7.470 22.274 -6.375 1.00 21.01 N ATOM 0 H LYS A 25 -8.125 16.476 -4.343 1.00 11.35 H new ATOM 0 HA LYS A 25 -6.293 18.607 -3.879 1.00 62.31 H new ATOM 0 HB2 LYS A 25 -9.010 17.954 -2.718 1.00 72.35 H new ATOM 0 HB3 LYS A 25 -8.103 19.393 -2.295 1.00 72.35 H new ATOM 0 HG2 LYS A 25 -8.964 18.657 -5.115 1.00 4.03 H new ATOM 0 HG3 LYS A 25 -9.806 19.787 -4.072 1.00 4.03 H new ATOM 0 HD2 LYS A 25 -7.773 21.197 -3.937 1.00 31.03 H new ATOM 0 HD3 LYS A 25 -6.903 20.057 -4.944 1.00 31.03 H new ATOM 0 HE2 LYS A 25 -8.489 20.472 -6.800 1.00 15.30 H new ATOM 0 HE3 LYS A 25 -9.384 21.593 -5.793 1.00 15.30 H new ATOM 0 HZ1 LYS A 25 -7.835 22.747 -7.226 1.00 21.01 H new ATOM 0 HZ2 LYS A 25 -7.397 22.964 -5.600 1.00 21.01 H new ATOM 0 HZ3 LYS A 25 -6.530 21.878 -6.576 1.00 21.01 H new ATOM 233 N LYS A 26 -6.675 16.454 -1.467 1.00 62.14 N ATOM 234 CA LYS A 26 -6.060 15.993 -0.237 1.00 4.11 C ATOM 235 C LYS A 26 -5.828 14.499 -0.234 1.00 14.20 C ATOM 236 O LYS A 26 -6.729 13.716 -0.535 1.00 71.11 O ATOM 237 CB LYS A 26 -6.923 16.340 0.989 1.00 31.32 C ATOM 238 CG LYS A 26 -7.072 17.815 1.327 1.00 74.20 C ATOM 239 CD LYS A 26 -5.749 18.433 1.754 1.00 32.34 C ATOM 240 CE LYS A 26 -5.926 19.876 2.195 1.00 32.53 C ATOM 241 NZ LYS A 26 -6.762 19.966 3.419 1.00 22.11 N ATOM 0 H LYS A 26 -7.442 15.871 -1.802 1.00 62.14 H new ATOM 0 HA LYS A 26 -5.100 16.507 -0.180 1.00 4.11 H new ATOM 0 HB2 LYS A 26 -7.919 15.925 0.832 1.00 31.32 H new ATOM 0 HB3 LYS A 26 -6.500 15.834 1.857 1.00 31.32 H new ATOM 0 HG2 LYS A 26 -7.460 18.349 0.460 1.00 74.20 H new ATOM 0 HG3 LYS A 26 -7.803 17.933 2.127 1.00 74.20 H new ATOM 0 HD2 LYS A 26 -5.321 17.852 2.571 1.00 32.34 H new ATOM 0 HD3 LYS A 26 -5.041 18.388 0.926 1.00 32.34 H new ATOM 0 HE2 LYS A 26 -4.950 20.323 2.385 1.00 32.53 H new ATOM 0 HE3 LYS A 26 -6.389 20.450 1.392 1.00 32.53 H new ATOM 0 HZ1 LYS A 26 -6.634 20.900 3.859 1.00 22.11 H new ATOM 0 HZ2 LYS A 26 -7.762 19.836 3.166 1.00 22.11 H new ATOM 0 HZ3 LYS A 26 -6.476 19.225 4.090 1.00 22.11 H new ATOM 255 N SER A 27 -4.638 14.115 0.130 1.00 13.20 N ATOM 256 CA SER A 27 -4.357 12.756 0.467 1.00 64.22 C ATOM 257 C SER A 27 -4.553 12.635 1.971 1.00 14.13 C ATOM 258 O SER A 27 -3.663 12.994 2.736 1.00 20.41 O ATOM 259 CB SER A 27 -2.915 12.408 0.082 1.00 62.01 C ATOM 260 OG SER A 27 -2.708 12.556 -1.311 1.00 3.30 O ATOM 0 H SER A 27 -3.835 14.740 0.200 1.00 13.20 H new ATOM 0 HA SER A 27 -5.013 12.069 -0.067 1.00 64.22 H new ATOM 0 HB2 SER A 27 -2.225 13.053 0.626 1.00 62.01 H new ATOM 0 HB3 SER A 27 -2.694 11.383 0.378 1.00 62.01 H new ATOM 0 HG SER A 27 -1.751 12.486 -1.509 1.00 3.30 H new ATOM 266 N ASN A 28 -5.736 12.165 2.385 1.00 1.21 N ATOM 267 CA ASN A 28 -6.154 12.207 3.798 1.00 64.12 C ATOM 268 C ASN A 28 -5.132 11.565 4.726 1.00 11.00 C ATOM 269 O ASN A 28 -4.431 12.268 5.448 1.00 61.52 O ATOM 270 CB ASN A 28 -7.549 11.587 3.992 1.00 51.30 C ATOM 271 CG ASN A 28 -8.145 11.894 5.362 1.00 62.01 C ATOM 272 OD1 ASN A 28 -8.665 12.989 5.581 1.00 1.51 O ATOM 273 ND2 ASN A 28 -8.103 10.941 6.271 1.00 40.45 N ATOM 0 H ASN A 28 -6.426 11.748 1.760 1.00 1.21 H new ATOM 0 HA ASN A 28 -6.214 13.260 4.073 1.00 64.12 H new ATOM 0 HB2 ASN A 28 -8.219 11.960 3.217 1.00 51.30 H new ATOM 0 HB3 ASN A 28 -7.483 10.507 3.863 1.00 51.30 H new ATOM 0 HD21 ASN A 28 -8.510 11.097 7.193 1.00 40.45 H new ATOM 0 HD22 ASN A 28 -7.664 10.047 6.053 1.00 40.45 H new ATOM 280 N ALA A 29 -5.029 10.248 4.705 1.00 33.24 N ATOM 281 CA ALA A 29 -4.015 9.565 5.485 1.00 62.25 C ATOM 282 C ALA A 29 -3.788 8.168 4.964 1.00 4.03 C ATOM 283 O ALA A 29 -4.577 7.663 4.156 1.00 42.21 O ATOM 284 CB ALA A 29 -4.382 9.523 6.961 1.00 64.43 C ATOM 0 H ALA A 29 -5.632 9.633 4.159 1.00 33.24 H new ATOM 0 HA ALA A 29 -3.089 10.131 5.383 1.00 62.25 H new ATOM 0 HB1 ALA A 29 -3.600 9.004 7.516 1.00 64.43 H new ATOM 0 HB2 ALA A 29 -4.482 10.540 7.340 1.00 64.43 H new ATOM 0 HB3 ALA A 29 -5.327 8.995 7.086 1.00 64.43 H new ATOM 290 N SER A 30 -2.699 7.566 5.405 1.00 14.22 N ATOM 291 CA SER A 30 -2.336 6.201 5.094 1.00 22.41 C ATOM 292 C SER A 30 -1.467 5.677 6.244 1.00 40.32 C ATOM 293 O SER A 30 -1.012 6.468 7.082 1.00 62.21 O ATOM 294 CB SER A 30 -1.586 6.125 3.749 1.00 44.41 C ATOM 295 OG SER A 30 -2.381 6.634 2.672 1.00 51.23 O ATOM 0 H SER A 30 -2.022 8.032 6.009 1.00 14.22 H new ATOM 0 HA SER A 30 -3.229 5.585 4.991 1.00 22.41 H new ATOM 0 HB2 SER A 30 -0.658 6.693 3.817 1.00 44.41 H new ATOM 0 HB3 SER A 30 -1.312 5.090 3.542 1.00 44.41 H new ATOM 0 HG SER A 30 -2.359 6.003 1.923 1.00 51.23 H new ATOM 301 N ALA A 31 -1.263 4.369 6.312 1.00 52.51 N ATOM 302 CA ALA A 31 -0.531 3.758 7.426 1.00 20.24 C ATOM 303 C ALA A 31 0.965 4.118 7.435 1.00 55.23 C ATOM 304 O ALA A 31 1.544 4.345 8.502 1.00 52.42 O ATOM 305 CB ALA A 31 -0.716 2.255 7.417 1.00 2.12 C ATOM 0 H ALA A 31 -1.592 3.705 5.611 1.00 52.51 H new ATOM 0 HA ALA A 31 -0.954 4.170 8.342 1.00 20.24 H new ATOM 0 HB1 ALA A 31 -0.167 1.816 8.250 1.00 2.12 H new ATOM 0 HB2 ALA A 31 -1.775 2.018 7.516 1.00 2.12 H new ATOM 0 HB3 ALA A 31 -0.339 1.848 6.479 1.00 2.12 H new ATOM 311 N GLN A 32 1.576 4.157 6.246 1.00 53.31 N ATOM 312 CA GLN A 32 3.027 4.407 6.056 1.00 2.30 C ATOM 313 C GLN A 32 3.898 3.247 6.559 1.00 74.30 C ATOM 314 O GLN A 32 4.665 2.663 5.794 1.00 65.43 O ATOM 315 CB GLN A 32 3.502 5.748 6.661 1.00 63.52 C ATOM 316 CG GLN A 32 3.278 6.973 5.778 1.00 51.11 C ATOM 317 CD GLN A 32 1.828 7.340 5.618 1.00 54.34 C ATOM 318 OE1 GLN A 32 1.153 6.853 4.723 1.00 75.11 O ATOM 319 NE2 GLN A 32 1.344 8.217 6.469 1.00 50.42 N ATOM 0 H GLN A 32 1.077 4.015 5.368 1.00 53.31 H new ATOM 0 HA GLN A 32 3.158 4.479 4.976 1.00 2.30 H new ATOM 0 HB2 GLN A 32 2.987 5.904 7.609 1.00 63.52 H new ATOM 0 HB3 GLN A 32 4.566 5.671 6.885 1.00 63.52 H new ATOM 0 HG2 GLN A 32 3.814 7.821 6.204 1.00 51.11 H new ATOM 0 HG3 GLN A 32 3.708 6.785 4.794 1.00 51.11 H new ATOM 0 HE21 GLN A 32 1.941 8.600 7.202 1.00 50.42 H new ATOM 0 HE22 GLN A 32 0.371 8.515 6.396 1.00 50.42 H new ATOM 328 N SER A 33 3.756 2.904 7.825 1.00 0.32 N ATOM 329 CA SER A 33 4.573 1.879 8.452 1.00 23.21 C ATOM 330 C SER A 33 4.064 0.467 8.157 1.00 43.44 C ATOM 331 O SER A 33 4.691 -0.521 8.547 1.00 44.03 O ATOM 332 CB SER A 33 4.645 2.141 9.953 1.00 4.33 C ATOM 333 OG SER A 33 3.339 2.265 10.501 1.00 3.44 O ATOM 0 H SER A 33 3.070 3.328 8.450 1.00 0.32 H new ATOM 0 HA SER A 33 5.575 1.933 8.027 1.00 23.21 H new ATOM 0 HB2 SER A 33 5.176 1.326 10.445 1.00 4.33 H new ATOM 0 HB3 SER A 33 5.213 3.052 10.142 1.00 4.33 H new ATOM 0 HG SER A 33 3.403 2.431 11.465 1.00 3.44 H new ATOM 339 N ALA A 34 2.928 0.374 7.484 1.00 20.24 N ATOM 340 CA ALA A 34 2.370 -0.920 7.116 1.00 53.12 C ATOM 341 C ALA A 34 3.226 -1.578 6.046 1.00 21.01 C ATOM 342 O ALA A 34 3.721 -0.906 5.135 1.00 14.13 O ATOM 343 CB ALA A 34 0.933 -0.770 6.635 1.00 74.40 C ATOM 0 H ALA A 34 2.375 1.176 7.182 1.00 20.24 H new ATOM 0 HA ALA A 34 2.367 -1.558 8.000 1.00 53.12 H new ATOM 0 HB1 ALA A 34 0.536 -1.748 6.365 1.00 74.40 H new ATOM 0 HB2 ALA A 34 0.326 -0.339 7.431 1.00 74.40 H new ATOM 0 HB3 ALA A 34 0.907 -0.115 5.764 1.00 74.40 H new ATOM 349 N TRP A 35 3.411 -2.872 6.160 1.00 12.32 N ATOM 350 CA TRP A 35 4.217 -3.595 5.212 1.00 53.44 C ATOM 351 C TRP A 35 3.396 -4.599 4.435 1.00 73.11 C ATOM 352 O TRP A 35 2.576 -5.331 5.004 1.00 72.25 O ATOM 353 CB TRP A 35 5.387 -4.320 5.892 1.00 11.14 C ATOM 354 CG TRP A 35 6.395 -3.413 6.519 1.00 44.34 C ATOM 355 CD1 TRP A 35 6.587 -3.197 7.851 1.00 50.34 C ATOM 356 CD2 TRP A 35 7.346 -2.583 5.833 1.00 71.54 C ATOM 357 NE1 TRP A 35 7.608 -2.293 8.033 1.00 24.12 N ATOM 358 CE2 TRP A 35 8.089 -1.902 6.814 1.00 71.23 C ATOM 359 CE3 TRP A 35 7.642 -2.358 4.489 1.00 45.10 C ATOM 360 CZ2 TRP A 35 9.110 -1.008 6.492 1.00 23.45 C ATOM 361 CZ3 TRP A 35 8.654 -1.471 4.167 1.00 12.02 C ATOM 362 CH2 TRP A 35 9.379 -0.804 5.166 1.00 63.21 C ATOM 0 H TRP A 35 3.012 -3.445 6.903 1.00 12.32 H new ATOM 0 HA TRP A 35 4.617 -2.851 4.523 1.00 53.44 H new ATOM 0 HB2 TRP A 35 4.990 -4.986 6.658 1.00 11.14 H new ATOM 0 HB3 TRP A 35 5.889 -4.946 5.154 1.00 11.14 H new ATOM 0 HD1 TRP A 35 6.023 -3.665 8.644 1.00 50.34 H new ATOM 0 HE1 TRP A 35 7.952 -1.966 8.936 1.00 24.12 H new ATOM 0 HE3 TRP A 35 7.091 -2.867 3.713 1.00 45.10 H new ATOM 0 HZ2 TRP A 35 9.668 -0.495 7.261 1.00 23.45 H new ATOM 0 HZ3 TRP A 35 8.890 -1.289 3.129 1.00 12.02 H new ATOM 0 HH2 TRP A 35 10.163 -0.117 4.883 1.00 63.21 H new ATOM 373 N ASP A 36 3.615 -4.611 3.149 1.00 61.24 N ATOM 374 CA ASP A 36 3.157 -5.663 2.268 1.00 5.51 C ATOM 375 C ASP A 36 4.236 -5.820 1.226 1.00 61.13 C ATOM 376 O ASP A 36 4.809 -4.823 0.783 1.00 52.31 O ATOM 377 CB ASP A 36 1.811 -5.339 1.612 1.00 41.30 C ATOM 378 CG ASP A 36 1.165 -6.580 1.030 1.00 70.41 C ATOM 379 OD1 ASP A 36 0.411 -7.264 1.762 1.00 3.45 O ATOM 380 OD2 ASP A 36 1.415 -6.911 -0.145 1.00 63.31 O ATOM 0 H ASP A 36 4.129 -3.873 2.667 1.00 61.24 H new ATOM 0 HA ASP A 36 2.988 -6.582 2.830 1.00 5.51 H new ATOM 0 HB2 ASP A 36 1.144 -4.892 2.349 1.00 41.30 H new ATOM 0 HB3 ASP A 36 1.957 -4.600 0.824 1.00 41.30 H new ATOM 385 N ILE A 37 4.541 -7.029 0.843 1.00 33.31 N ATOM 386 CA ILE A 37 5.759 -7.253 0.082 1.00 72.22 C ATOM 387 C ILE A 37 5.550 -7.263 -1.427 1.00 10.12 C ATOM 388 O ILE A 37 6.519 -7.358 -2.187 1.00 54.12 O ATOM 389 CB ILE A 37 6.488 -8.536 0.521 1.00 15.43 C ATOM 390 CG1 ILE A 37 5.614 -9.763 0.275 1.00 63.23 C ATOM 391 CG2 ILE A 37 6.862 -8.442 1.996 1.00 74.54 C ATOM 392 CD1 ILE A 37 6.333 -11.073 0.484 1.00 44.42 C ATOM 0 H ILE A 37 3.985 -7.862 1.034 1.00 33.31 H new ATOM 0 HA ILE A 37 6.388 -6.393 0.310 1.00 72.22 H new ATOM 0 HB ILE A 37 7.397 -8.640 -0.071 1.00 15.43 H new ATOM 0 HG12 ILE A 37 4.751 -9.722 0.940 1.00 63.23 H new ATOM 0 HG13 ILE A 37 5.232 -9.727 -0.745 1.00 63.23 H new ATOM 0 HG21 ILE A 37 7.377 -9.353 2.299 1.00 74.54 H new ATOM 0 HG22 ILE A 37 7.518 -7.585 2.151 1.00 74.54 H new ATOM 0 HG23 ILE A 37 5.958 -8.320 2.593 1.00 74.54 H new ATOM 0 HD11 ILE A 37 5.648 -11.899 0.291 1.00 44.42 H new ATOM 0 HD12 ILE A 37 7.180 -11.136 -0.199 1.00 44.42 H new ATOM 0 HD13 ILE A 37 6.691 -11.132 1.512 1.00 44.42 H new ATOM 404 N VAL A 38 4.312 -7.159 -1.878 1.00 0.15 N ATOM 405 CA VAL A 38 4.062 -7.209 -3.312 1.00 1.25 C ATOM 406 C VAL A 38 3.400 -5.907 -3.776 1.00 63.24 C ATOM 407 O VAL A 38 2.429 -5.459 -3.183 1.00 13.31 O ATOM 408 CB VAL A 38 3.191 -8.428 -3.720 1.00 21.34 C ATOM 409 CG1 VAL A 38 3.049 -8.517 -5.227 1.00 54.10 C ATOM 410 CG2 VAL A 38 3.765 -9.720 -3.163 1.00 24.45 C ATOM 0 H VAL A 38 3.484 -7.043 -1.294 1.00 0.15 H new ATOM 0 HA VAL A 38 5.027 -7.325 -3.805 1.00 1.25 H new ATOM 0 HB VAL A 38 2.199 -8.283 -3.292 1.00 21.34 H new ATOM 0 HG11 VAL A 38 2.434 -9.380 -5.484 1.00 54.10 H new ATOM 0 HG12 VAL A 38 2.576 -7.610 -5.602 1.00 54.10 H new ATOM 0 HG13 VAL A 38 4.035 -8.626 -5.680 1.00 54.10 H new ATOM 0 HG21 VAL A 38 3.135 -10.557 -3.464 1.00 24.45 H new ATOM 0 HG22 VAL A 38 4.773 -9.867 -3.550 1.00 24.45 H new ATOM 0 HG23 VAL A 38 3.799 -9.664 -2.075 1.00 24.45 H new ATOM 420 N VAL A 39 3.929 -5.328 -4.853 1.00 34.25 N ATOM 421 CA VAL A 39 3.523 -3.992 -5.331 1.00 61.52 C ATOM 422 C VAL A 39 2.132 -3.902 -5.961 1.00 63.20 C ATOM 423 O VAL A 39 1.712 -2.821 -6.363 1.00 71.41 O ATOM 424 CB VAL A 39 4.558 -3.348 -6.277 1.00 14.11 C ATOM 425 CG1 VAL A 39 5.753 -2.858 -5.494 1.00 51.01 C ATOM 426 CG2 VAL A 39 4.996 -4.326 -7.355 1.00 45.41 C ATOM 0 H VAL A 39 4.652 -5.766 -5.424 1.00 34.25 H new ATOM 0 HA VAL A 39 3.475 -3.424 -4.402 1.00 61.52 H new ATOM 0 HB VAL A 39 4.085 -2.496 -6.766 1.00 14.11 H new ATOM 0 HG11 VAL A 39 6.474 -2.406 -6.175 1.00 51.01 H new ATOM 0 HG12 VAL A 39 5.430 -2.116 -4.763 1.00 51.01 H new ATOM 0 HG13 VAL A 39 6.218 -3.697 -4.977 1.00 51.01 H new ATOM 0 HG21 VAL A 39 5.725 -3.846 -8.007 1.00 45.41 H new ATOM 0 HG22 VAL A 39 5.447 -5.202 -6.890 1.00 45.41 H new ATOM 0 HG23 VAL A 39 4.130 -4.632 -7.942 1.00 45.41 H new ATOM 436 N ASP A 40 1.413 -5.004 -6.081 1.00 31.41 N ATOM 437 CA ASP A 40 0.023 -4.878 -6.513 1.00 41.41 C ATOM 438 C ASP A 40 -0.863 -4.657 -5.305 1.00 22.55 C ATOM 439 O ASP A 40 -2.084 -4.569 -5.407 1.00 24.34 O ATOM 440 CB ASP A 40 -0.480 -6.029 -7.386 1.00 2.10 C ATOM 441 CG ASP A 40 -0.730 -7.313 -6.649 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.207 -7.847 -6.048 1.00 64.24 O ATOM 443 OD2 ASP A 40 -1.874 -7.822 -6.697 1.00 1.31 O ATOM 0 H ASP A 40 1.741 -5.952 -5.898 1.00 31.41 H new ATOM 0 HA ASP A 40 -0.024 -4.009 -7.169 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -1.405 -5.720 -7.874 1.00 2.10 H new ATOM 0 HB3 ASP A 40 0.249 -6.215 -8.174 1.00 2.10 H new ATOM 448 N ASN A 41 -0.233 -4.585 -4.162 1.00 14.35 N ATOM 449 CA ASN A 41 -0.850 -4.077 -2.972 1.00 54.41 C ATOM 450 C ASN A 41 -0.107 -2.824 -2.585 1.00 51.12 C ATOM 451 O ASN A 41 1.122 -2.802 -2.606 1.00 1.33 O ATOM 452 CB ASN A 41 -0.764 -5.069 -1.812 1.00 50.22 C ATOM 453 CG ASN A 41 -1.539 -6.351 -2.024 1.00 52.54 C ATOM 454 OD1 ASN A 41 -2.580 -6.375 -2.686 1.00 54.11 O ATOM 455 ND2 ASN A 41 -1.047 -7.426 -1.431 1.00 41.41 N ATOM 0 H ASN A 41 0.734 -4.882 -4.033 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.905 -3.892 -3.172 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.283 -5.317 -1.639 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.130 -4.583 -0.907 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -1.532 -8.320 -1.512 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -0.183 -7.361 -0.893 1.00 41.41 H new ATOM 462 N CYS A 42 -0.824 -1.789 -2.251 1.00 52.44 N ATOM 463 CA CYS A 42 -0.204 -0.600 -1.762 1.00 2.41 C ATOM 464 C CYS A 42 0.134 -0.857 -0.327 1.00 44.25 C ATOM 465 O CYS A 42 -0.746 -0.869 0.501 1.00 42.20 O ATOM 466 CB CYS A 42 -1.195 0.560 -1.847 1.00 11.05 C ATOM 467 SG CYS A 42 -0.509 2.213 -1.486 1.00 22.02 S ATOM 0 H CYS A 42 -1.841 -1.749 -2.310 1.00 52.44 H new ATOM 0 HA CYS A 42 0.683 -0.346 -2.342 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.624 0.575 -2.849 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.013 0.367 -1.153 1.00 11.05 H new ATOM 472 N ALA A 43 1.400 -1.060 -0.031 1.00 60.41 N ATOM 473 CA ALA A 43 1.813 -1.428 1.313 1.00 1.32 C ATOM 474 C ALA A 43 1.571 -0.286 2.259 1.00 33.15 C ATOM 475 O ALA A 43 1.349 -0.474 3.440 1.00 43.30 O ATOM 476 CB ALA A 43 3.277 -1.814 1.328 1.00 4.13 C ATOM 0 H ALA A 43 2.164 -0.977 -0.701 1.00 60.41 H new ATOM 0 HA ALA A 43 1.223 -2.286 1.636 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.571 -2.087 2.342 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.436 -2.663 0.663 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.879 -0.971 0.990 1.00 4.13 H new ATOM 482 N ILE A 44 1.577 0.898 1.699 1.00 14.34 N ATOM 483 CA ILE A 44 1.572 2.113 2.458 1.00 24.42 C ATOM 484 C ILE A 44 0.253 2.269 3.223 1.00 12.21 C ATOM 485 O ILE A 44 0.238 2.658 4.385 1.00 21.31 O ATOM 486 CB ILE A 44 1.834 3.307 1.543 1.00 35.23 C ATOM 487 CG1 ILE A 44 3.120 3.041 0.758 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.989 4.571 2.371 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.472 4.108 -0.250 1.00 21.02 C ATOM 0 H ILE A 44 1.586 1.042 0.689 1.00 14.34 H new ATOM 0 HA ILE A 44 2.374 2.071 3.195 1.00 24.42 H new ATOM 0 HB ILE A 44 0.997 3.441 0.858 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.946 2.938 1.462 1.00 32.31 H new ATOM 0 HG13 ILE A 44 3.023 2.087 0.239 1.00 32.31 H new ATOM 0 HG21 ILE A 44 2.176 5.418 1.711 1.00 12.25 H new ATOM 0 HG22 ILE A 44 1.076 4.748 2.939 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.827 4.455 3.058 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.397 3.837 -0.759 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.668 4.197 -0.981 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.605 5.062 0.261 1.00 21.02 H new ATOM 501 N CYS A 45 -0.849 1.974 2.562 1.00 70.12 N ATOM 502 CA CYS A 45 -2.142 1.951 3.226 1.00 30.14 C ATOM 503 C CYS A 45 -2.497 0.520 3.580 1.00 22.52 C ATOM 504 O CYS A 45 -3.167 0.243 4.578 1.00 3.22 O ATOM 505 CB CYS A 45 -3.210 2.524 2.294 1.00 73.01 C ATOM 506 SG CYS A 45 -3.334 1.688 0.677 1.00 23.10 S ATOM 0 H CYS A 45 -0.878 1.747 1.568 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.095 2.553 4.133 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.177 2.467 2.793 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.999 3.580 2.127 1.00 73.01 H new ATOM 511 N ARG A 46 -2.003 -0.357 2.740 1.00 13.40 N ATOM 512 CA ARG A 46 -2.286 -1.770 2.710 1.00 52.45 C ATOM 513 C ARG A 46 -3.645 -2.039 2.107 1.00 72.44 C ATOM 514 O ARG A 46 -4.563 -2.537 2.770 1.00 12.01 O ATOM 515 CB ARG A 46 -2.067 -2.503 4.024 1.00 45.02 C ATOM 516 CG ARG A 46 -2.050 -4.010 3.843 1.00 13.12 C ATOM 517 CD ARG A 46 -1.817 -4.740 5.140 1.00 1.12 C ATOM 518 NE ARG A 46 -2.929 -4.583 6.082 1.00 52.34 N ATOM 519 CZ ARG A 46 -2.941 -5.091 7.310 1.00 33.12 C ATOM 520 NH1 ARG A 46 -1.900 -5.797 7.751 1.00 34.25 N ATOM 521 NH2 ARG A 46 -4.000 -4.909 8.095 1.00 55.54 N ATOM 0 H ARG A 46 -1.347 -0.082 2.009 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.531 -2.202 2.054 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -1.124 -2.181 4.465 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.856 -2.232 4.725 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -2.998 -4.333 3.413 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -1.269 -4.279 3.132 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -1.667 -5.800 4.934 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -0.900 -4.371 5.601 1.00 1.12 H new ATOM 0 HE ARG A 46 -3.744 -4.051 5.776 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -1.093 -5.948 7.146 1.00 34.25 H new ATOM 0 HH12 ARG A 46 -1.910 -6.186 8.694 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -4.803 -4.380 7.754 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -4.009 -5.299 9.037 1.00 55.54 H new ATOM 535 N ASN A 47 -3.790 -1.636 0.862 1.00 74.20 N ATOM 536 CA ASN A 47 -4.958 -2.007 0.078 1.00 34.42 C ATOM 537 C ASN A 47 -4.514 -2.366 -1.328 1.00 62.31 C ATOM 538 O ASN A 47 -3.394 -2.067 -1.715 1.00 13.21 O ATOM 539 CB ASN A 47 -6.005 -0.882 0.037 1.00 12.30 C ATOM 540 CG ASN A 47 -7.384 -1.384 -0.378 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.667 -1.386 -1.668 1.00 43.04 O flip ATOM 542 ND2 ASN A 47 -8.183 -1.775 0.462 1.00 42.32 N flip ATOM 0 H ASN A 47 -3.116 -1.051 0.368 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.433 -2.866 0.552 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -6.072 -0.416 1.020 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.678 -0.110 -0.660 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -7.932 -1.760 1.451 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -9.100 -2.116 0.174 1.00 42.32 H new ATOM 549 N HIS A 48 -5.397 -2.971 -2.088 1.00 64.12 N ATOM 550 CA HIS A 48 -5.079 -3.449 -3.427 1.00 2.44 C ATOM 551 C HIS A 48 -4.784 -2.267 -4.365 1.00 51.34 C ATOM 552 O HIS A 48 -5.412 -1.200 -4.257 1.00 61.04 O ATOM 553 CB HIS A 48 -6.241 -4.295 -3.956 1.00 52.32 C ATOM 554 CG HIS A 48 -5.962 -5.033 -5.231 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.820 -5.018 -6.308 1.00 25.31 N ATOM 556 CD2 HIS A 48 -4.938 -5.843 -5.584 1.00 53.42 C ATOM 557 CE1 HIS A 48 -6.333 -5.792 -7.266 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.195 -6.300 -6.851 1.00 62.02 N ATOM 0 H HIS A 48 -6.359 -3.149 -1.801 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.184 -4.070 -3.386 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.522 -5.018 -3.190 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -7.102 -3.645 -4.112 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.077 -6.085 -4.979 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.793 -5.975 -8.226 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.599 -6.932 -7.385 1.00 62.02 H new ATOM 566 N ILE A 49 -3.810 -2.462 -5.254 1.00 10.24 N ATOM 567 CA ILE A 49 -3.335 -1.428 -6.172 1.00 25.23 C ATOM 568 C ILE A 49 -4.443 -0.919 -7.085 1.00 34.44 C ATOM 569 O ILE A 49 -5.357 -1.672 -7.449 1.00 43.34 O ATOM 570 CB ILE A 49 -2.158 -1.940 -7.070 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.470 -0.778 -7.789 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.637 -2.978 -8.083 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.746 0.153 -6.849 1.00 3.12 C ATOM 0 H ILE A 49 -3.324 -3.353 -5.358 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.985 -0.613 -5.538 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.434 -2.419 -6.411 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.761 -1.176 -8.515 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.215 -0.213 -8.349 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -1.794 -3.311 -8.689 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.064 -3.831 -7.556 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.395 -2.534 -8.728 1.00 43.40 H new ATOM 0 HD11 ILE A 49 -0.279 0.956 -7.420 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -1.456 0.578 -6.139 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.021 -0.401 -6.308 1.00 3.12 H new ATOM 585 N MET A 50 -4.353 0.374 -7.428 1.00 12.21 N ATOM 586 CA MET A 50 -5.193 1.002 -8.448 1.00 30.14 C ATOM 587 C MET A 50 -6.683 0.830 -8.109 1.00 55.22 C ATOM 588 O MET A 50 -7.521 0.608 -8.976 1.00 11.43 O ATOM 589 CB MET A 50 -4.834 0.383 -9.812 1.00 31.23 C ATOM 590 CG MET A 50 -5.425 1.064 -11.036 1.00 72.42 C ATOM 591 SD MET A 50 -4.869 0.281 -12.569 1.00 70.45 S ATOM 592 CE MET A 50 -5.632 -1.336 -12.426 1.00 23.31 C ATOM 0 H MET A 50 -3.687 1.016 -6.999 1.00 12.21 H new ATOM 0 HA MET A 50 -5.009 2.076 -8.485 1.00 30.14 H new ATOM 0 HB2 MET A 50 -3.749 0.381 -9.912 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.156 -0.658 -9.811 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.513 1.028 -10.983 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.140 2.116 -11.040 1.00 72.42 H new ATOM 0 HE1 MET A 50 -5.820 -1.739 -13.421 1.00 23.31 H new ATOM 0 HE2 MET A 50 -4.966 -2.006 -11.883 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.575 -1.247 -11.887 1.00 23.31 H new ATOM 602 N ASP A 51 -6.978 0.957 -6.829 1.00 40.33 N ATOM 603 CA ASP A 51 -8.335 0.869 -6.302 1.00 33.54 C ATOM 604 C ASP A 51 -8.460 1.934 -5.208 1.00 40.42 C ATOM 605 O ASP A 51 -7.568 2.789 -5.082 1.00 74.54 O ATOM 606 CB ASP A 51 -8.564 -0.546 -5.714 1.00 13.51 C ATOM 607 CG ASP A 51 -10.017 -0.852 -5.356 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.808 -1.193 -6.258 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.371 -0.763 -4.166 1.00 72.30 O ATOM 0 H ASP A 51 -6.273 1.127 -6.111 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.080 1.037 -7.080 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.216 -1.286 -6.434 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.951 -0.659 -4.820 1.00 13.51 H new ATOM 614 N LEU A 52 -9.522 1.893 -4.438 1.00 54.23 N ATOM 615 CA LEU A 52 -9.710 2.778 -3.299 1.00 61.34 C ATOM 616 C LEU A 52 -8.728 2.433 -2.193 1.00 5.14 C ATOM 617 O LEU A 52 -8.370 1.280 -2.015 1.00 1.31 O ATOM 618 CB LEU A 52 -11.136 2.627 -2.775 1.00 64.13 C ATOM 619 CG LEU A 52 -12.240 3.185 -3.662 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.596 2.692 -3.195 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.202 4.705 -3.626 1.00 2.24 C ATOM 0 H LEU A 52 -10.292 1.239 -4.581 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.536 3.806 -3.616 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.331 1.567 -2.612 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.197 3.116 -1.803 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.079 2.841 -4.684 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.374 3.101 -3.840 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.622 1.603 -3.240 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.768 3.017 -2.169 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.993 5.104 -4.261 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.351 5.049 -2.602 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.235 5.053 -3.988 1.00 2.24 H new ATOM 633 N CYS A 53 -8.270 3.436 -1.474 1.00 61.32 N ATOM 634 CA CYS A 53 -7.415 3.205 -0.329 1.00 63.12 C ATOM 635 C CYS A 53 -8.265 2.766 0.869 1.00 44.33 C ATOM 636 O CYS A 53 -9.486 2.595 0.760 1.00 13.54 O ATOM 637 CB CYS A 53 -6.649 4.486 0.039 1.00 54.21 C ATOM 638 SG CYS A 53 -5.784 5.297 -1.350 1.00 31.23 S ATOM 0 H CYS A 53 -8.475 4.417 -1.662 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.699 2.423 -0.583 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.350 5.197 0.475 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.918 4.245 0.811 1.00 54.21 H new ATOM 643 N ILE A 54 -7.619 2.636 2.004 1.00 52.22 N ATOM 644 CA ILE A 54 -8.249 2.160 3.229 1.00 13.23 C ATOM 645 C ILE A 54 -9.349 3.093 3.710 1.00 42.13 C ATOM 646 O ILE A 54 -10.460 2.659 4.005 1.00 53.34 O ATOM 647 CB ILE A 54 -7.182 2.030 4.330 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.428 3.359 4.463 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.240 0.909 4.005 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.384 3.406 5.525 1.00 23.13 C ATOM 0 H ILE A 54 -6.629 2.858 2.112 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.703 1.193 3.013 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.662 1.801 5.282 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.957 3.586 3.506 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -7.153 4.149 4.657 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.489 0.826 4.790 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.797 -0.025 3.935 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.749 1.111 3.053 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.915 4.390 5.531 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.843 3.217 6.495 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.629 2.645 5.327 1.00 23.13 H new ATOM 662 N GLU A 55 -9.047 4.363 3.766 1.00 60.10 N ATOM 663 CA GLU A 55 -9.996 5.339 4.243 1.00 34.42 C ATOM 664 C GLU A 55 -10.881 5.714 3.116 1.00 55.14 C ATOM 665 O GLU A 55 -12.050 5.934 3.293 1.00 64.13 O ATOM 666 CB GLU A 55 -9.295 6.594 4.731 1.00 0.24 C ATOM 667 CG GLU A 55 -8.227 6.322 5.767 1.00 64.12 C ATOM 668 CD GLU A 55 -7.627 7.586 6.329 1.00 14.54 C ATOM 669 OE1 GLU A 55 -7.198 8.452 5.542 1.00 61.42 O ATOM 670 OE2 GLU A 55 -7.573 7.719 7.573 1.00 54.14 O ATOM 0 H GLU A 55 -8.146 4.750 3.486 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.557 4.906 5.071 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -8.843 7.103 3.880 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.035 7.274 5.153 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -8.656 5.736 6.580 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.438 5.718 5.320 1.00 64.12 H new ATOM 677 N CYS A 56 -10.294 5.737 1.942 1.00 70.21 N ATOM 678 CA CYS A 56 -10.945 6.278 0.745 1.00 55.55 C ATOM 679 C CYS A 56 -12.243 5.562 0.404 1.00 43.14 C ATOM 680 O CYS A 56 -13.211 6.192 -0.020 1.00 2.25 O ATOM 681 CB CYS A 56 -9.987 6.207 -0.413 1.00 44.53 C ATOM 682 SG CYS A 56 -8.517 7.217 -0.149 1.00 65.31 S ATOM 0 H CYS A 56 -9.351 5.384 1.777 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.211 7.315 0.952 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.689 5.171 -0.572 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.493 6.536 -1.321 1.00 44.53 H new ATOM 687 N GLN A 57 -12.267 4.262 0.596 1.00 23.11 N ATOM 688 CA GLN A 57 -13.492 3.504 0.408 1.00 52.25 C ATOM 689 C GLN A 57 -14.601 3.951 1.372 1.00 54.21 C ATOM 690 O GLN A 57 -15.761 4.060 0.981 1.00 34.54 O ATOM 691 CB GLN A 57 -13.226 2.000 0.490 1.00 12.13 C ATOM 692 CG GLN A 57 -12.485 1.556 1.737 1.00 64.52 C ATOM 693 CD GLN A 57 -12.212 0.066 1.761 1.00 73.12 C ATOM 694 OE1 GLN A 57 -12.977 -0.735 1.222 1.00 62.12 O ATOM 695 NE2 GLN A 57 -11.118 -0.321 2.388 1.00 54.31 N ATOM 0 H GLN A 57 -11.460 3.707 0.880 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.858 3.715 -0.597 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.179 1.473 0.443 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.651 1.698 -0.385 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.540 2.095 1.803 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -13.069 1.828 2.617 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -10.508 0.371 2.823 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -10.882 -1.312 2.438 1.00 54.31 H new ATOM 704 N ALA A 58 -14.241 4.210 2.615 1.00 64.14 N ATOM 705 CA ALA A 58 -15.192 4.727 3.612 1.00 43.45 C ATOM 706 C ALA A 58 -15.510 6.201 3.331 1.00 41.32 C ATOM 707 O ALA A 58 -16.658 6.650 3.426 1.00 75.22 O ATOM 708 CB ALA A 58 -14.605 4.575 5.004 1.00 4.41 C ATOM 0 H ALA A 58 -13.295 4.074 2.971 1.00 64.14 H new ATOM 0 HA ALA A 58 -16.118 4.155 3.549 1.00 43.45 H new ATOM 0 HB1 ALA A 58 -15.311 4.959 5.740 1.00 4.41 H new ATOM 0 HB2 ALA A 58 -14.409 3.521 5.203 1.00 4.41 H new ATOM 0 HB3 ALA A 58 -13.673 5.136 5.069 1.00 4.41 H new ATOM 714 N ASN A 59 -14.466 6.910 2.959 1.00 43.20 N ATOM 715 CA ASN A 59 -14.437 8.345 2.722 1.00 44.25 C ATOM 716 C ASN A 59 -15.352 8.751 1.588 1.00 13.24 C ATOM 717 O ASN A 59 -16.022 9.787 1.664 1.00 74.14 O ATOM 718 CB ASN A 59 -13.005 8.705 2.331 1.00 13.22 C ATOM 719 CG ASN A 59 -12.707 10.178 2.290 1.00 11.12 C ATOM 720 OD1 ASN A 59 -12.929 10.855 1.283 1.00 42.24 O ATOM 721 ND2 ASN A 59 -12.166 10.680 3.371 1.00 71.13 N ATOM 0 H ASN A 59 -13.556 6.476 2.803 1.00 43.20 H new ATOM 0 HA ASN A 59 -14.771 8.860 3.622 1.00 44.25 H new ATOM 0 HB2 ASN A 59 -12.322 8.231 3.036 1.00 13.22 H new ATOM 0 HB3 ASN A 59 -12.795 8.280 1.350 1.00 13.22 H new ATOM 0 HD21 ASN A 59 -11.911 11.667 3.402 1.00 71.13 H new ATOM 0 HD22 ASN A 59 -12.000 10.084 4.182 1.00 71.13 H new ATOM 728 N GLN A 60 -15.367 7.930 0.539 1.00 42.51 N ATOM 729 CA GLN A 60 -16.000 8.262 -0.727 1.00 40.54 C ATOM 730 C GLN A 60 -15.174 9.375 -1.362 1.00 33.41 C ATOM 731 O GLN A 60 -15.620 10.529 -1.505 1.00 25.52 O ATOM 732 CB GLN A 60 -17.480 8.657 -0.546 1.00 1.43 C ATOM 733 CG GLN A 60 -18.271 8.832 -1.834 1.00 21.34 C ATOM 734 CD GLN A 60 -19.709 9.257 -1.579 1.00 74.15 C ATOM 735 OE1 GLN A 60 -20.265 8.842 -0.448 1.00 14.51 O flip ATOM 736 NE2 GLN A 60 -20.316 9.968 -2.397 1.00 31.34 N flip ATOM 0 H GLN A 60 -14.934 7.007 0.549 1.00 42.51 H new ATOM 0 HA GLN A 60 -16.020 7.392 -1.383 1.00 40.54 H new ATOM 0 HB2 GLN A 60 -17.970 7.896 0.061 1.00 1.43 H new ATOM 0 HB3 GLN A 60 -17.523 9.590 0.017 1.00 1.43 H new ATOM 0 HG2 GLN A 60 -17.780 9.577 -2.460 1.00 21.34 H new ATOM 0 HG3 GLN A 60 -18.265 7.895 -2.391 1.00 21.34 H new ATOM 0 HE21 GLN A 60 -19.853 10.266 -3.256 1.00 31.34 H new ATOM 0 HE22 GLN A 60 -21.277 10.253 -2.210 1.00 31.34 H new ATOM 745 N ALA A 61 -13.940 9.012 -1.703 1.00 4.33 N ATOM 746 CA ALA A 61 -12.929 9.955 -2.141 1.00 22.33 C ATOM 747 C ALA A 61 -13.313 10.639 -3.435 1.00 51.25 C ATOM 748 O ALA A 61 -13.790 10.002 -4.382 1.00 21.15 O ATOM 749 CB ALA A 61 -11.582 9.260 -2.291 1.00 45.14 C ATOM 0 H ALA A 61 -13.616 8.045 -1.681 1.00 4.33 H new ATOM 0 HA ALA A 61 -12.851 10.725 -1.374 1.00 22.33 H new ATOM 0 HB1 ALA A 61 -10.835 9.982 -2.620 1.00 45.14 H new ATOM 0 HB2 ALA A 61 -11.281 8.838 -1.332 1.00 45.14 H new ATOM 0 HB3 ALA A 61 -11.665 8.462 -3.028 1.00 45.14 H new ATOM 755 N SER A 62 -13.095 11.925 -3.469 1.00 65.24 N ATOM 756 CA SER A 62 -13.412 12.721 -4.621 1.00 24.55 C ATOM 757 C SER A 62 -12.300 12.607 -5.653 1.00 24.12 C ATOM 758 O SER A 62 -11.301 13.340 -5.595 1.00 63.34 O ATOM 759 CB SER A 62 -13.604 14.169 -4.194 1.00 5.41 C ATOM 760 OG SER A 62 -14.481 14.232 -3.074 1.00 53.11 O ATOM 0 H SER A 62 -12.691 12.452 -2.695 1.00 65.24 H new ATOM 0 HA SER A 62 -14.336 12.361 -5.074 1.00 24.55 H new ATOM 0 HB2 SER A 62 -12.642 14.613 -3.939 1.00 5.41 H new ATOM 0 HB3 SER A 62 -14.013 14.750 -5.021 1.00 5.41 H new ATOM 0 HG SER A 62 -14.599 15.166 -2.803 1.00 53.11 H new ATOM 766 N ALA A 63 -12.470 11.661 -6.563 1.00 71.51 N ATOM 767 CA ALA A 63 -11.535 11.383 -7.643 1.00 20.54 C ATOM 768 C ALA A 63 -12.076 10.243 -8.486 1.00 11.15 C ATOM 769 O ALA A 63 -12.907 10.450 -9.365 1.00 61.13 O ATOM 770 CB ALA A 63 -10.134 11.043 -7.119 1.00 33.25 C ATOM 0 H ALA A 63 -13.285 11.048 -6.571 1.00 71.51 H new ATOM 0 HA ALA A 63 -11.436 12.282 -8.251 1.00 20.54 H new ATOM 0 HB1 ALA A 63 -9.470 10.843 -7.960 1.00 33.25 H new ATOM 0 HB2 ALA A 63 -9.747 11.884 -6.543 1.00 33.25 H new ATOM 0 HB3 ALA A 63 -10.188 10.161 -6.481 1.00 33.25 H new ATOM 776 N THR A 64 -11.617 9.046 -8.208 1.00 3.51 N ATOM 777 CA THR A 64 -12.110 7.871 -8.867 1.00 63.42 C ATOM 778 C THR A 64 -12.248 6.760 -7.821 1.00 53.05 C ATOM 779 O THR A 64 -11.375 6.608 -6.982 1.00 64.21 O ATOM 780 CB THR A 64 -11.130 7.431 -9.968 1.00 13.45 C ATOM 781 OG1 THR A 64 -10.747 8.576 -10.752 1.00 32.44 O ATOM 782 CG2 THR A 64 -11.778 6.410 -10.880 1.00 3.10 C ATOM 0 H THR A 64 -10.890 8.864 -7.516 1.00 3.51 H new ATOM 0 HA THR A 64 -13.075 8.079 -9.329 1.00 63.42 H new ATOM 0 HB THR A 64 -10.255 6.985 -9.496 1.00 13.45 H new ATOM 0 HG1 THR A 64 -10.121 8.298 -11.453 1.00 32.44 H new ATOM 0 HG21 THR A 64 -11.070 6.111 -11.652 1.00 3.10 H new ATOM 0 HG22 THR A 64 -12.071 5.536 -10.298 1.00 3.10 H new ATOM 0 HG23 THR A 64 -12.661 6.847 -11.347 1.00 3.10 H new ATOM 790 N SER A 65 -13.345 6.032 -7.826 1.00 34.22 N ATOM 791 CA SER A 65 -13.486 4.905 -6.910 1.00 44.21 C ATOM 792 C SER A 65 -13.003 3.617 -7.557 1.00 12.33 C ATOM 793 O SER A 65 -12.704 2.635 -6.878 1.00 13.51 O ATOM 794 CB SER A 65 -14.914 4.780 -6.427 1.00 34.11 C ATOM 795 OG SER A 65 -15.309 5.982 -5.791 1.00 3.12 O ATOM 0 H SER A 65 -14.143 6.191 -8.441 1.00 34.22 H new ATOM 0 HA SER A 65 -12.858 5.092 -6.039 1.00 44.21 H new ATOM 0 HB2 SER A 65 -15.575 4.567 -7.267 1.00 34.11 H new ATOM 0 HB3 SER A 65 -15.002 3.944 -5.733 1.00 34.11 H new ATOM 0 HG SER A 65 -16.235 5.899 -5.481 1.00 3.12 H new ATOM 801 N GLU A 66 -12.918 3.646 -8.874 1.00 52.22 N ATOM 802 CA GLU A 66 -12.332 2.567 -9.644 1.00 60.52 C ATOM 803 C GLU A 66 -10.863 2.445 -9.241 1.00 21.13 C ATOM 804 O GLU A 66 -10.324 1.350 -9.096 1.00 60.12 O ATOM 805 CB GLU A 66 -12.464 2.906 -11.129 1.00 53.20 C ATOM 806 CG GLU A 66 -11.967 1.849 -12.087 1.00 43.22 C ATOM 807 CD GLU A 66 -12.156 2.271 -13.522 1.00 74.22 C ATOM 808 OE1 GLU A 66 -11.340 3.074 -14.036 1.00 74.41 O ATOM 809 OE2 GLU A 66 -13.129 1.820 -14.157 1.00 1.23 O ATOM 0 H GLU A 66 -13.256 4.423 -9.442 1.00 52.22 H new ATOM 0 HA GLU A 66 -12.835 1.619 -9.455 1.00 60.52 H new ATOM 0 HB2 GLU A 66 -13.514 3.103 -11.346 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -11.920 3.830 -11.322 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -10.911 1.655 -11.900 1.00 43.22 H new ATOM 0 HG3 GLU A 66 -12.500 0.915 -11.908 1.00 43.22 H new ATOM 816 N GLU A 67 -10.252 3.599 -9.031 1.00 2.32 N ATOM 817 CA GLU A 67 -8.898 3.740 -8.587 1.00 44.13 C ATOM 818 C GLU A 67 -8.788 5.090 -7.899 1.00 32.12 C ATOM 819 O GLU A 67 -9.057 6.100 -8.514 1.00 41.25 O ATOM 820 CB GLU A 67 -7.929 3.657 -9.786 1.00 40.15 C ATOM 821 CG GLU A 67 -8.196 4.663 -10.901 1.00 3.23 C ATOM 822 CD GLU A 67 -7.195 4.558 -12.026 1.00 5.12 C ATOM 823 OE1 GLU A 67 -6.054 5.002 -11.844 1.00 45.40 O ATOM 824 OE2 GLU A 67 -7.564 4.036 -13.111 1.00 1.31 O ATOM 0 H GLU A 67 -10.717 4.495 -9.175 1.00 2.32 H new ATOM 0 HA GLU A 67 -8.631 2.939 -7.898 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.912 3.802 -9.422 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.978 2.652 -10.205 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -9.200 4.505 -11.296 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -8.171 5.672 -10.489 1.00 3.23 H new ATOM 831 N CYS A 68 -8.455 5.098 -6.623 1.00 72.24 N ATOM 832 CA CYS A 68 -8.311 6.356 -5.882 1.00 45.14 C ATOM 833 C CYS A 68 -7.334 7.301 -6.590 1.00 61.34 C ATOM 834 O CYS A 68 -7.737 8.197 -7.337 1.00 0.40 O ATOM 835 CB CYS A 68 -7.838 6.074 -4.439 1.00 50.14 C ATOM 836 SG CYS A 68 -7.321 7.547 -3.487 1.00 70.34 S ATOM 0 H CYS A 68 -8.278 4.258 -6.072 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.285 6.844 -5.844 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.645 5.578 -3.900 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -7.003 5.375 -4.478 1.00 50.14 H new ATOM 841 N THR A 69 -6.071 7.094 -6.329 1.00 63.32 N ATOM 842 CA THR A 69 -4.995 7.768 -6.993 1.00 43.21 C ATOM 843 C THR A 69 -3.821 6.810 -7.040 1.00 44.44 C ATOM 844 O THR A 69 -3.535 6.128 -6.045 1.00 3.10 O ATOM 845 CB THR A 69 -4.593 9.048 -6.229 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.532 8.771 -4.823 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.564 10.188 -6.483 1.00 73.35 C ATOM 0 H THR A 69 -5.756 6.428 -5.624 1.00 63.32 H new ATOM 0 HA THR A 69 -5.302 8.064 -7.996 1.00 43.21 H new ATOM 0 HB THR A 69 -3.613 9.358 -6.593 1.00 14.44 H new ATOM 0 HG1 THR A 69 -5.429 8.556 -4.493 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.244 11.069 -5.927 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.584 10.419 -7.548 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.562 9.895 -6.157 1.00 73.35 H new ATOM 855 N VAL A 70 -3.152 6.720 -8.151 1.00 44.43 N ATOM 856 CA VAL A 70 -2.059 5.787 -8.261 1.00 22.34 C ATOM 857 C VAL A 70 -0.876 6.403 -8.998 1.00 41.12 C ATOM 858 O VAL A 70 -1.046 7.240 -9.882 1.00 10.03 O ATOM 859 CB VAL A 70 -2.523 4.468 -8.936 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.755 4.643 -10.423 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.560 3.341 -8.657 1.00 2.11 C ATOM 0 H VAL A 70 -3.337 7.272 -8.988 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.723 5.545 -7.253 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.483 4.201 -8.493 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.078 3.696 -10.855 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.525 5.397 -10.585 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.829 4.962 -10.901 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.913 2.432 -9.143 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.575 3.600 -9.044 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.495 3.176 -7.582 1.00 2.11 H new ATOM 871 N ALA A 71 0.316 6.018 -8.590 1.00 42.23 N ATOM 872 CA ALA A 71 1.534 6.481 -9.208 1.00 74.24 C ATOM 873 C ALA A 71 2.486 5.323 -9.350 1.00 43.12 C ATOM 874 O ALA A 71 2.585 4.479 -8.454 1.00 4.24 O ATOM 875 CB ALA A 71 2.166 7.587 -8.379 1.00 43.24 C ATOM 0 H ALA A 71 0.464 5.371 -7.815 1.00 42.23 H new ATOM 0 HA ALA A 71 1.306 6.887 -10.194 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.084 7.924 -8.861 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.471 8.423 -8.298 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.397 7.209 -7.383 1.00 43.24 H new ATOM 881 N TRP A 72 3.173 5.271 -10.463 1.00 34.34 N ATOM 882 CA TRP A 72 4.111 4.228 -10.703 1.00 11.12 C ATOM 883 C TRP A 72 5.494 4.761 -10.435 1.00 73.13 C ATOM 884 O TRP A 72 5.774 5.928 -10.700 1.00 30.52 O ATOM 885 CB TRP A 72 4.034 3.743 -12.148 1.00 12.32 C ATOM 886 CG TRP A 72 2.643 3.425 -12.661 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.096 3.836 -13.843 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.620 2.653 -12.007 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.812 3.354 -13.971 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.498 2.630 -12.856 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.549 1.982 -10.792 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.679 1.955 -12.525 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.382 1.314 -10.465 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.717 1.306 -11.328 1.00 64.54 C ATOM 0 H TRP A 72 3.092 5.951 -11.219 1.00 34.34 H new ATOM 0 HA TRP A 72 3.883 3.388 -10.047 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.473 4.505 -12.792 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.650 2.849 -12.245 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.599 4.452 -14.574 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.196 3.512 -14.768 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.390 1.982 -10.115 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.527 1.948 -13.193 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.319 0.788 -9.524 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.613 0.776 -11.041 1.00 64.54 H new ATOM 905 N GLY A 73 6.329 3.926 -9.908 1.00 31.13 N ATOM 906 CA GLY A 73 7.671 4.305 -9.596 1.00 21.35 C ATOM 907 C GLY A 73 8.640 3.834 -10.647 1.00 45.02 C ATOM 908 O GLY A 73 8.500 2.718 -11.161 1.00 74.01 O ATOM 0 H GLY A 73 6.100 2.958 -9.680 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.731 5.390 -9.505 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.952 3.888 -8.629 1.00 21.35 H new ATOM 912 N VAL A 74 9.635 4.664 -10.944 1.00 25.05 N ATOM 913 CA VAL A 74 10.669 4.347 -11.951 1.00 63.34 C ATOM 914 C VAL A 74 11.465 3.133 -11.495 1.00 52.21 C ATOM 915 O VAL A 74 12.065 2.404 -12.288 1.00 21.00 O ATOM 916 CB VAL A 74 11.642 5.540 -12.157 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.737 5.205 -13.168 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.884 6.773 -12.602 1.00 41.11 C ATOM 0 H VAL A 74 9.756 5.575 -10.501 1.00 25.05 H new ATOM 0 HA VAL A 74 10.168 4.141 -12.897 1.00 63.34 H new ATOM 0 HB VAL A 74 12.120 5.742 -11.198 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.398 6.063 -13.286 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.312 4.350 -12.812 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.283 4.962 -14.129 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.582 7.599 -12.741 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.374 6.567 -13.543 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.150 7.043 -11.843 1.00 41.11 H new ATOM 928 N CYS A 75 11.431 2.918 -10.212 1.00 63.22 N ATOM 929 CA CYS A 75 12.106 1.836 -9.569 1.00 21.34 C ATOM 930 C CYS A 75 11.303 0.527 -9.730 1.00 65.15 C ATOM 931 O CYS A 75 11.560 -0.469 -9.041 1.00 14.31 O ATOM 932 CB CYS A 75 12.223 2.219 -8.120 1.00 64.03 C ATOM 933 SG CYS A 75 10.643 2.785 -7.403 1.00 72.11 S ATOM 0 H CYS A 75 10.914 3.514 -9.565 1.00 63.22 H new ATOM 0 HA CYS A 75 13.088 1.659 -10.008 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.588 1.363 -7.552 1.00 64.03 H new ATOM 0 HB3 CYS A 75 12.966 3.010 -8.018 1.00 64.03 H new ATOM 938 N ASN A 76 10.335 0.559 -10.656 1.00 41.24 N ATOM 939 CA ASN A 76 9.462 -0.559 -10.985 1.00 74.42 C ATOM 940 C ASN A 76 8.625 -0.918 -9.769 1.00 4.04 C ATOM 941 O ASN A 76 8.407 -2.081 -9.421 1.00 13.20 O ATOM 942 CB ASN A 76 10.282 -1.749 -11.503 1.00 21.14 C ATOM 943 CG ASN A 76 9.433 -2.810 -12.186 1.00 32.23 C ATOM 944 OD1 ASN A 76 8.966 -3.756 -11.561 1.00 74.23 O ATOM 945 ND2 ASN A 76 9.230 -2.653 -13.477 1.00 2.35 N ATOM 0 H ASN A 76 10.138 1.393 -11.210 1.00 41.24 H new ATOM 0 HA ASN A 76 8.782 -0.275 -11.788 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.033 -1.386 -12.205 1.00 21.14 H new ATOM 0 HB3 ASN A 76 10.818 -2.203 -10.669 1.00 21.14 H new ATOM 0 HD21 ASN A 76 8.668 -3.331 -13.991 1.00 2.35 H new ATOM 0 HD22 ASN A 76 9.635 -1.853 -13.963 1.00 2.35 H new ATOM 952 N HIS A 77 8.157 0.115 -9.118 1.00 64.40 N ATOM 953 CA HIS A 77 7.313 -0.022 -7.962 1.00 52.22 C ATOM 954 C HIS A 77 5.966 0.595 -8.231 1.00 72.20 C ATOM 955 O HIS A 77 5.839 1.454 -9.093 1.00 51.23 O ATOM 956 CB HIS A 77 7.952 0.583 -6.713 1.00 64.10 C ATOM 957 CG HIS A 77 8.961 -0.307 -6.048 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.055 -1.654 -6.011 1.00 31.30 N flip ATOM 959 CD2 HIS A 77 10.008 0.165 -5.271 1.00 15.01 C flip ATOM 960 CE1 HIS A 77 10.127 -1.975 -5.234 1.00 51.34 C flip ATOM 961 NE2 HIS A 77 10.680 -0.875 -4.801 1.00 51.11 N flip ATOM 0 H HIS A 77 8.353 1.082 -9.378 1.00 64.40 H new ATOM 0 HA HIS A 77 7.182 -1.086 -7.767 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.434 1.522 -6.984 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.167 0.823 -5.996 1.00 64.10 H new ATOM 0 HD1 HIS A 77 8.434 -2.313 -6.481 1.00 31.30 H new ATOM 0 HD2 HIS A 77 10.236 1.203 -5.081 1.00 15.01 H new ATOM 0 HE1 HIS A 77 10.464 -2.977 -5.012 1.00 51.34 H new ATOM 969 N ALA A 78 4.968 0.145 -7.520 1.00 64.45 N ATOM 970 CA ALA A 78 3.627 0.637 -7.708 1.00 43.22 C ATOM 971 C ALA A 78 2.986 0.913 -6.360 1.00 33.12 C ATOM 972 O ALA A 78 2.952 0.039 -5.499 1.00 75.23 O ATOM 973 CB ALA A 78 2.818 -0.391 -8.484 1.00 73.55 C ATOM 0 H ALA A 78 5.059 -0.569 -6.797 1.00 64.45 H new ATOM 0 HA ALA A 78 3.653 1.568 -8.274 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.803 -0.022 -8.628 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.283 -0.562 -9.455 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.788 -1.327 -7.926 1.00 73.55 H new ATOM 979 N PHE A 79 2.521 2.136 -6.163 1.00 71.43 N ATOM 980 CA PHE A 79 1.855 2.515 -4.936 1.00 11.44 C ATOM 981 C PHE A 79 0.718 3.456 -5.266 1.00 24.45 C ATOM 982 O PHE A 79 0.606 3.937 -6.393 1.00 52.40 O ATOM 983 CB PHE A 79 2.825 3.231 -3.978 1.00 72.32 C ATOM 984 CG PHE A 79 4.042 2.426 -3.573 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.980 1.457 -2.576 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.252 2.643 -4.203 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.113 0.731 -2.226 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.378 1.926 -3.853 1.00 60.30 C ATOM 989 CZ PHE A 79 6.305 0.972 -2.871 1.00 60.54 C ATOM 0 H PHE A 79 2.596 2.888 -6.848 1.00 71.43 H new ATOM 0 HA PHE A 79 1.485 1.612 -4.450 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.161 4.155 -4.450 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.279 3.513 -3.077 1.00 72.32 H new ATOM 0 HD1 PHE A 79 3.045 1.267 -2.070 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.318 3.387 -4.983 1.00 74.31 H new ATOM 0 HE1 PHE A 79 5.058 -0.019 -1.451 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.316 2.116 -4.352 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.186 0.408 -2.603 1.00 60.54 H new ATOM 999 N HIS A 80 -0.135 3.724 -4.302 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.139 4.730 -4.488 1.00 72.43 C ATOM 1001 C HIS A 80 -0.469 6.064 -4.409 1.00 55.41 C ATOM 1002 O HIS A 80 0.382 6.259 -3.558 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.194 4.675 -3.392 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.301 3.688 -3.577 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.767 2.891 -2.553 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -4.098 3.429 -4.642 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.812 2.190 -2.990 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -5.027 2.502 -4.245 1.00 64.41 N ATOM 0 H HIS A 80 -0.149 3.261 -3.393 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.625 4.565 -5.450 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.694 4.453 -2.449 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.635 5.667 -3.294 1.00 32.45 H new ATOM 0 HD2 HIS A 80 -4.016 3.872 -5.624 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.386 1.484 -2.408 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.767 2.117 -4.832 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.854 6.984 -5.268 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.300 8.320 -5.218 1.00 72.31 C ATOM 1018 C PHE A 81 -0.601 8.951 -3.873 1.00 53.41 C ATOM 1019 O PHE A 81 0.247 9.585 -3.279 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.787 9.196 -6.361 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.273 10.601 -6.281 1.00 30.12 C ATOM 1022 CD1 PHE A 81 1.042 10.890 -6.608 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.097 11.634 -5.856 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.523 12.178 -6.527 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.619 12.925 -5.775 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.692 13.200 -6.107 1.00 14.02 C ATOM 0 H PHE A 81 -1.543 6.833 -6.004 1.00 1.11 H new ATOM 0 HA PHE A 81 0.780 8.237 -5.339 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.476 8.755 -7.308 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.877 9.213 -6.360 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.698 10.095 -6.931 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.122 11.425 -5.586 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.549 12.389 -6.791 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.272 13.722 -5.451 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.068 14.210 -6.039 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.812 8.743 -3.406 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.249 9.227 -2.096 1.00 22.30 C ATOM 1038 C HIS A 82 -1.298 8.726 -1.016 1.00 51.24 C ATOM 1039 O HIS A 82 -0.811 9.499 -0.182 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.661 8.647 -1.849 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.263 8.809 -0.467 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.613 8.673 -0.237 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.706 9.017 0.751 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.851 8.790 1.070 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.711 8.995 1.685 1.00 22.11 N ATOM 0 H HIS A 82 -2.531 8.233 -3.919 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.259 10.317 -2.068 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.341 9.107 -2.566 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.629 7.582 -2.077 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -2.656 9.173 0.951 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.820 8.727 1.543 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.591 9.118 2.690 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.044 7.446 -1.037 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.276 6.828 -0.005 1.00 22.11 C ATOM 1055 C CYS A 83 1.196 7.153 -0.148 1.00 0.32 C ATOM 1056 O CYS A 83 1.858 7.475 0.832 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.530 5.340 -0.025 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.302 4.939 0.051 1.00 71.22 S ATOM 0 H CYS A 83 -1.364 6.810 -1.768 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.586 7.222 0.963 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.102 4.913 -0.932 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.018 4.875 0.818 1.00 62.41 H new ATOM 1063 N ILE A 84 1.700 7.098 -1.372 1.00 0.21 N ATOM 1064 CA ILE A 84 3.092 7.422 -1.615 1.00 73.30 C ATOM 1065 C ILE A 84 3.355 8.900 -1.301 1.00 41.04 C ATOM 1066 O ILE A 84 4.421 9.249 -0.856 1.00 22.45 O ATOM 1067 CB ILE A 84 3.559 7.051 -3.067 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.073 7.123 -3.196 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.931 7.949 -4.100 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.822 6.112 -2.364 1.00 23.22 C ATOM 0 H ILE A 84 1.170 6.835 -2.203 1.00 0.21 H new ATOM 0 HA ILE A 84 3.690 6.808 -0.942 1.00 73.30 H new ATOM 0 HB ILE A 84 3.232 6.027 -3.247 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.342 6.984 -4.243 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.402 8.123 -2.912 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.279 7.661 -5.092 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.846 7.854 -4.054 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.213 8.983 -3.903 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.894 6.236 -2.518 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.587 6.262 -1.310 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.527 5.106 -2.662 1.00 23.22 H new ATOM 1082 N SER A 85 2.356 9.750 -1.518 1.00 54.31 N ATOM 1083 CA SER A 85 2.461 11.176 -1.192 1.00 21.43 C ATOM 1084 C SER A 85 2.725 11.359 0.311 1.00 64.33 C ATOM 1085 O SER A 85 3.625 12.087 0.711 1.00 75.03 O ATOM 1086 CB SER A 85 1.155 11.894 -1.569 1.00 54.22 C ATOM 1087 OG SER A 85 1.336 13.300 -1.635 1.00 61.43 O ATOM 0 H SER A 85 1.459 9.478 -1.920 1.00 54.31 H new ATOM 0 HA SER A 85 3.290 11.603 -1.757 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.801 11.526 -2.532 1.00 54.22 H new ATOM 0 HB3 SER A 85 0.384 11.659 -0.835 1.00 54.22 H new ATOM 0 HG SER A 85 0.489 13.728 -1.878 1.00 61.43 H new ATOM 1093 N ARG A 86 1.948 10.658 1.125 1.00 31.45 N ATOM 1094 CA ARG A 86 2.139 10.662 2.578 1.00 75.14 C ATOM 1095 C ARG A 86 3.457 10.020 2.957 1.00 10.43 C ATOM 1096 O ARG A 86 4.152 10.474 3.885 1.00 20.11 O ATOM 1097 CB ARG A 86 0.974 9.966 3.273 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.310 10.761 3.245 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.160 11.999 4.121 1.00 53.14 C ATOM 1100 NE ARG A 86 -1.358 12.831 4.190 1.00 1.04 N ATOM 1101 CZ ARG A 86 -1.519 13.825 5.076 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -0.615 14.014 6.037 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -2.594 14.600 5.018 1.00 64.41 N ATOM 0 H ARG A 86 1.174 10.075 0.807 1.00 31.45 H new ATOM 0 HA ARG A 86 2.167 11.699 2.913 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.804 9.000 2.798 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.246 9.768 4.310 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.547 11.053 2.222 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.138 10.148 3.602 1.00 40.04 H new ATOM 0 HD2 ARG A 86 0.110 11.686 5.130 1.00 53.14 H new ATOM 0 HD3 ARG A 86 0.666 12.601 3.742 1.00 53.14 H new ATOM 0 HE ARG A 86 -2.113 12.646 3.529 1.00 1.04 H new ATOM 0 HH11 ARG A 86 0.199 13.403 6.099 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -0.737 14.770 6.711 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -3.300 14.440 4.299 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -2.715 15.356 5.693 1.00 64.41 H new ATOM 1117 N TRP A 87 3.802 8.981 2.247 1.00 2.02 N ATOM 1118 CA TRP A 87 5.053 8.320 2.446 1.00 45.01 C ATOM 1119 C TRP A 87 6.213 9.268 2.167 1.00 20.34 C ATOM 1120 O TRP A 87 7.110 9.390 2.959 1.00 43.54 O ATOM 1121 CB TRP A 87 5.154 7.094 1.543 1.00 12.12 C ATOM 1122 CG TRP A 87 6.488 6.475 1.598 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.462 6.540 0.647 1.00 45.30 C ATOM 1124 CD2 TRP A 87 7.016 5.722 2.682 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.562 5.867 1.086 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.313 5.353 2.334 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.508 5.326 3.918 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 9.127 4.604 3.181 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.309 4.582 4.761 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.608 4.226 4.388 1.00 40.13 C ATOM 0 H TRP A 87 3.221 8.572 1.515 1.00 2.02 H new ATOM 0 HA TRP A 87 5.108 8.000 3.486 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.403 6.362 1.840 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.930 7.381 0.516 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.375 7.045 -0.304 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.434 5.762 0.568 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.504 5.597 4.211 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 10.132 4.332 2.894 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.927 4.271 5.722 1.00 62.33 H new ATOM 0 HH2 TRP A 87 9.213 3.642 5.066 1.00 40.13 H new ATOM 1141 N LEU A 88 6.148 9.942 1.046 1.00 2.31 N ATOM 1142 CA LEU A 88 7.185 10.860 0.587 1.00 34.20 C ATOM 1143 C LEU A 88 7.265 12.088 1.454 1.00 2.55 C ATOM 1144 O LEU A 88 8.319 12.701 1.604 1.00 1.05 O ATOM 1145 CB LEU A 88 6.937 11.213 -0.856 1.00 35.35 C ATOM 1146 CG LEU A 88 7.082 10.034 -1.800 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.582 10.379 -3.171 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.528 9.547 -1.839 1.00 34.10 C ATOM 0 H LEU A 88 5.358 9.873 0.405 1.00 2.31 H new ATOM 0 HA LEU A 88 8.153 10.365 0.667 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.933 11.625 -0.954 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.634 11.996 -1.155 1.00 35.35 H new ATOM 0 HG LEU A 88 6.467 9.217 -1.423 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.697 9.517 -3.828 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.529 10.655 -3.116 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.156 11.217 -3.567 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.609 8.701 -2.522 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.175 10.354 -2.183 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.835 9.237 -0.840 1.00 34.10 H new ATOM 1160 N LYS A 89 6.140 12.444 2.010 1.00 62.52 N ATOM 1161 CA LYS A 89 6.035 13.539 2.935 1.00 1.34 C ATOM 1162 C LYS A 89 6.938 13.260 4.128 1.00 64.34 C ATOM 1163 O LYS A 89 7.609 14.153 4.637 1.00 31.10 O ATOM 1164 CB LYS A 89 4.578 13.662 3.387 1.00 75.03 C ATOM 1165 CG LYS A 89 4.258 14.848 4.278 1.00 11.42 C ATOM 1166 CD LYS A 89 2.783 14.832 4.650 1.00 4.42 C ATOM 1167 CE LYS A 89 2.396 16.002 5.535 1.00 65.13 C ATOM 1168 NZ LYS A 89 2.565 17.308 4.857 1.00 63.41 N ATOM 0 H LYS A 89 5.254 11.972 1.830 1.00 62.52 H new ATOM 0 HA LYS A 89 6.343 14.473 2.465 1.00 1.34 H new ATOM 0 HB2 LYS A 89 3.946 13.717 2.500 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.304 12.750 3.917 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.870 14.813 5.179 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.502 15.777 3.763 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.182 14.853 3.741 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.551 13.899 5.164 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.357 15.890 5.846 1.00 65.13 H new ATOM 0 HE3 LYS A 89 3.003 15.985 6.440 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.177 18.064 5.457 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.576 17.484 4.689 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 2.060 17.295 3.948 1.00 63.41 H new ATOM 1182 N THR A 90 6.965 12.009 4.559 1.00 22.15 N ATOM 1183 CA THR A 90 7.775 11.636 5.688 1.00 50.13 C ATOM 1184 C THR A 90 9.118 10.984 5.285 1.00 51.40 C ATOM 1185 O THR A 90 10.090 11.035 6.044 1.00 63.14 O ATOM 1186 CB THR A 90 6.989 10.705 6.637 1.00 74.30 C ATOM 1187 OG1 THR A 90 6.572 9.524 5.930 1.00 55.13 O ATOM 1188 CG2 THR A 90 5.758 11.419 7.161 1.00 43.42 C ATOM 0 H THR A 90 6.435 11.244 4.141 1.00 22.15 H new ATOM 0 HA THR A 90 8.021 12.561 6.209 1.00 50.13 H new ATOM 0 HB THR A 90 7.637 10.429 7.469 1.00 74.30 H new ATOM 0 HG1 THR A 90 6.902 9.561 5.008 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.209 10.755 7.829 1.00 43.42 H new ATOM 0 HG22 THR A 90 6.060 12.314 7.705 1.00 43.42 H new ATOM 0 HG23 THR A 90 5.118 11.702 6.325 1.00 43.42 H new ATOM 1196 N ARG A 91 9.185 10.389 4.101 1.00 21.43 N ATOM 1197 CA ARG A 91 10.372 9.646 3.678 1.00 21.21 C ATOM 1198 C ARG A 91 10.862 10.077 2.298 1.00 1.34 C ATOM 1199 O ARG A 91 10.080 10.431 1.421 1.00 45.31 O ATOM 1200 CB ARG A 91 10.101 8.136 3.681 1.00 21.34 C ATOM 1201 CG ARG A 91 9.690 7.575 5.033 1.00 65.04 C ATOM 1202 CD ARG A 91 10.811 7.697 6.043 1.00 61.20 C ATOM 1203 NE ARG A 91 10.400 7.258 7.379 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.139 8.078 8.406 1.00 41.12 C ATOM 1205 NH1 ARG A 91 10.136 9.389 8.232 1.00 13.11 N ATOM 1206 NH2 ARG A 91 9.846 7.584 9.599 1.00 52.04 N ATOM 0 H ARG A 91 8.432 10.405 3.413 1.00 21.43 H new ATOM 0 HA ARG A 91 11.157 9.874 4.399 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.316 7.919 2.957 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.998 7.617 3.343 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.810 8.106 5.397 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.408 6.528 4.924 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.662 7.102 5.712 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.145 8.733 6.089 1.00 61.20 H new ATOM 0 HE ARG A 91 10.306 6.255 7.539 1.00 50.23 H new ATOM 0 HH11 ARG A 91 10.333 9.782 7.312 1.00 13.11 H new ATOM 0 HH12 ARG A 91 9.936 10.007 9.018 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.818 6.574 9.740 1.00 52.04 H new ATOM 0 HH22 ARG A 91 9.648 8.213 10.377 1.00 52.04 H new ATOM 1220 N GLN A 92 12.167 10.026 2.121 1.00 44.42 N ATOM 1221 CA GLN A 92 12.815 10.456 0.894 1.00 55.54 C ATOM 1222 C GLN A 92 13.055 9.285 -0.055 1.00 43.51 C ATOM 1223 O GLN A 92 13.439 9.470 -1.211 1.00 32.21 O ATOM 1224 CB GLN A 92 14.147 11.130 1.224 1.00 43.42 C ATOM 1225 CG GLN A 92 14.002 12.443 1.980 1.00 61.33 C ATOM 1226 CD GLN A 92 15.325 13.094 2.354 1.00 13.41 C ATOM 1227 OE1 GLN A 92 16.352 12.895 1.701 1.00 44.53 O ATOM 1228 NE2 GLN A 92 15.311 13.872 3.415 1.00 73.15 N ATOM 0 H GLN A 92 12.815 9.682 2.830 1.00 44.42 H new ATOM 0 HA GLN A 92 12.153 11.164 0.395 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.753 10.445 1.818 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.690 11.314 0.297 1.00 43.42 H new ATOM 0 HG2 GLN A 92 13.426 13.139 1.370 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.427 12.265 2.889 1.00 61.33 H new ATOM 0 HE21 GLN A 92 14.443 14.014 3.932 1.00 73.15 H new ATOM 0 HE22 GLN A 92 16.168 14.333 3.721 1.00 73.15 H new ATOM 1237 N VAL A 93 12.806 8.093 0.428 1.00 53.44 N ATOM 1238 CA VAL A 93 13.175 6.875 -0.279 1.00 23.32 C ATOM 1239 C VAL A 93 12.012 5.905 -0.351 1.00 3.11 C ATOM 1240 O VAL A 93 11.057 6.037 0.392 1.00 62.13 O ATOM 1241 CB VAL A 93 14.366 6.178 0.432 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.621 7.029 0.335 1.00 35.13 C ATOM 1243 CG2 VAL A 93 14.023 5.931 1.896 1.00 11.44 C ATOM 0 H VAL A 93 12.342 7.931 1.322 1.00 53.44 H new ATOM 0 HA VAL A 93 13.461 7.160 -1.291 1.00 23.32 H new ATOM 0 HB VAL A 93 14.553 5.225 -0.062 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.444 6.523 0.840 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.877 7.182 -0.713 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.444 7.994 0.809 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.863 5.442 2.389 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.818 6.882 2.387 1.00 11.44 H new ATOM 0 HG23 VAL A 93 13.142 5.292 1.961 1.00 11.44 H new ATOM 1253 N CYS A 94 12.092 4.947 -1.268 1.00 70.41 N ATOM 1254 CA CYS A 94 11.113 3.873 -1.376 1.00 31.45 C ATOM 1255 C CYS A 94 11.031 3.092 -0.068 1.00 41.25 C ATOM 1256 O CYS A 94 12.052 2.865 0.577 1.00 50.20 O ATOM 1257 CB CYS A 94 11.546 2.882 -2.446 1.00 54.44 C ATOM 1258 SG CYS A 94 11.668 3.510 -4.147 1.00 71.52 S ATOM 0 H CYS A 94 12.840 4.894 -1.959 1.00 70.41 H new ATOM 0 HA CYS A 94 10.152 4.327 -1.619 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.519 2.480 -2.162 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.843 2.049 -2.441 1.00 54.44 H new ATOM 1263 N PRO A 95 9.834 2.636 0.320 1.00 34.00 N ATOM 1264 CA PRO A 95 9.685 1.804 1.512 1.00 50.51 C ATOM 1265 C PRO A 95 10.333 0.449 1.295 1.00 1.03 C ATOM 1266 O PRO A 95 10.806 -0.204 2.223 1.00 22.23 O ATOM 1267 CB PRO A 95 8.171 1.625 1.681 1.00 30.25 C ATOM 1268 CG PRO A 95 7.502 2.323 0.532 1.00 70.43 C ATOM 1269 CD PRO A 95 8.563 2.868 -0.385 1.00 44.42 C ATOM 0 HA PRO A 95 10.156 2.257 2.385 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.909 0.567 1.692 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.839 2.045 2.630 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.856 1.630 -0.007 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.868 3.130 0.898 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.549 2.361 -1.350 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.408 3.929 -0.580 1.00 44.42 H new ATOM 1277 N LEU A 96 10.367 0.057 0.043 1.00 12.12 N ATOM 1278 CA LEU A 96 10.809 -1.252 -0.338 1.00 74.25 C ATOM 1279 C LEU A 96 12.272 -1.201 -0.776 1.00 70.10 C ATOM 1280 O LEU A 96 13.090 -1.986 -0.333 1.00 55.44 O ATOM 1281 CB LEU A 96 9.941 -1.757 -1.502 1.00 3.23 C ATOM 1282 CG LEU A 96 8.420 -1.720 -1.326 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.742 -2.300 -2.548 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.968 -2.428 -0.061 1.00 13.45 C ATOM 0 H LEU A 96 10.086 0.646 -0.741 1.00 12.12 H new ATOM 0 HA LEU A 96 10.717 -1.928 0.512 1.00 74.25 H new ATOM 0 HB2 LEU A 96 10.190 -1.169 -2.385 1.00 3.23 H new ATOM 0 HB3 LEU A 96 10.229 -2.787 -1.712 1.00 3.23 H new ATOM 0 HG LEU A 96 8.125 -0.676 -1.219 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.661 -2.269 -2.413 1.00 33.53 H new ATOM 0 HD12 LEU A 96 8.015 -1.716 -3.427 1.00 33.53 H new ATOM 0 HD13 LEU A 96 8.061 -3.333 -2.685 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.882 -2.374 0.018 1.00 13.45 H new ATOM 0 HD22 LEU A 96 8.278 -3.472 -0.098 1.00 13.45 H new ATOM 0 HD23 LEU A 96 8.419 -1.947 0.807 1.00 13.45 H new ATOM 1296 N ASP A 97 12.569 -0.273 -1.679 1.00 62.04 N ATOM 1297 CA ASP A 97 13.929 -0.105 -2.225 1.00 74.45 C ATOM 1298 C ASP A 97 14.887 0.531 -1.240 1.00 33.25 C ATOM 1299 O ASP A 97 16.061 0.162 -1.184 1.00 42.30 O ATOM 1300 CB ASP A 97 13.904 0.753 -3.483 1.00 45.14 C ATOM 1301 CG ASP A 97 13.608 0.014 -4.734 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.938 -1.189 -4.826 1.00 70.22 O ATOM 1303 OD2 ASP A 97 12.991 0.638 -5.631 1.00 21.14 O ATOM 0 H ASP A 97 11.886 0.384 -2.057 1.00 62.04 H new ATOM 0 HA ASP A 97 14.283 -1.111 -2.450 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.158 1.538 -3.356 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.870 1.246 -3.589 1.00 45.14 H new ATOM 1308 N ASN A 98 14.384 1.491 -0.471 1.00 35.04 N ATOM 1309 CA ASN A 98 15.242 2.414 0.301 1.00 30.41 C ATOM 1310 C ASN A 98 16.162 3.189 -0.674 1.00 11.25 C ATOM 1311 O ASN A 98 17.337 3.436 -0.418 1.00 72.21 O ATOM 1312 CB ASN A 98 16.039 1.673 1.403 1.00 11.31 C ATOM 1313 CG ASN A 98 16.747 2.614 2.380 1.00 50.22 C ATOM 1314 OD1 ASN A 98 16.131 3.159 3.291 1.00 4.53 O ATOM 1315 ND2 ASN A 98 18.040 2.785 2.220 1.00 24.22 N ATOM 0 H ASN A 98 13.384 1.659 -0.359 1.00 35.04 H new ATOM 0 HA ASN A 98 14.612 3.132 0.826 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.360 1.027 1.960 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.779 1.026 0.932 1.00 11.31 H new ATOM 0 HD21 ASN A 98 18.559 3.384 2.862 1.00 24.22 H new ATOM 0 HD22 ASN A 98 18.525 2.319 1.453 1.00 24.22 H new ATOM 1322 N ARG A 99 15.578 3.570 -1.802 1.00 42.13 N ATOM 1323 CA ARG A 99 16.240 4.373 -2.835 1.00 44.02 C ATOM 1324 C ARG A 99 15.383 5.594 -3.030 1.00 52.14 C ATOM 1325 O ARG A 99 14.196 5.521 -2.753 1.00 11.41 O ATOM 1326 CB ARG A 99 16.264 3.613 -4.160 1.00 74.13 C ATOM 1327 CG ARG A 99 17.067 2.333 -4.165 1.00 21.34 C ATOM 1328 CD ARG A 99 16.926 1.637 -5.509 1.00 61.45 C ATOM 1329 NE ARG A 99 17.641 0.368 -5.585 1.00 34.35 N ATOM 1330 CZ ARG A 99 17.423 -0.559 -6.527 1.00 2.50 C ATOM 1331 NH1 ARG A 99 16.482 -0.366 -7.442 1.00 44.24 N ATOM 1332 NH2 ARG A 99 18.135 -1.676 -6.547 1.00 34.52 N ATOM 0 H ARG A 99 14.615 3.328 -2.034 1.00 42.13 H new ATOM 0 HA ARG A 99 17.262 4.610 -2.538 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.238 3.378 -4.442 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.663 4.274 -4.930 1.00 74.13 H new ATOM 0 HG2 ARG A 99 18.116 2.551 -3.967 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.723 1.675 -3.367 1.00 21.34 H new ATOM 0 HD2 ARG A 99 15.869 1.462 -5.709 1.00 61.45 H new ATOM 0 HD3 ARG A 99 17.294 2.300 -6.293 1.00 61.45 H new ATOM 0 HE ARG A 99 18.350 0.175 -4.878 1.00 34.35 H new ATOM 0 HH11 ARG A 99 15.925 0.488 -7.428 1.00 44.24 H new ATOM 0 HH12 ARG A 99 16.316 -1.072 -8.159 1.00 44.24 H new ATOM 0 HH21 ARG A 99 18.855 -1.835 -5.842 1.00 34.52 H new ATOM 0 HH22 ARG A 99 17.963 -2.377 -7.267 1.00 34.52 H new ATOM 1346 N GLU A 100 15.947 6.705 -3.497 1.00 51.15 N ATOM 1347 CA GLU A 100 15.136 7.906 -3.705 1.00 32.21 C ATOM 1348 C GLU A 100 14.011 7.602 -4.688 1.00 24.33 C ATOM 1349 O GLU A 100 14.261 7.160 -5.815 1.00 52.10 O ATOM 1350 CB GLU A 100 15.980 9.071 -4.219 1.00 23.43 C ATOM 1351 CG GLU A 100 15.185 10.354 -4.440 1.00 70.34 C ATOM 1352 CD GLU A 100 16.036 11.488 -4.956 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.754 11.289 -5.958 1.00 73.04 O ATOM 1354 OE2 GLU A 100 15.990 12.589 -4.367 1.00 53.42 O ATOM 0 H GLU A 100 16.934 6.801 -3.734 1.00 51.15 H new ATOM 0 HA GLU A 100 14.714 8.200 -2.744 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.782 9.269 -3.507 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.452 8.780 -5.158 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.379 10.159 -5.148 1.00 70.34 H new ATOM 0 HG3 GLU A 100 14.719 10.654 -3.501 1.00 70.34 H new ATOM 1361 N TRP A 101 12.789 7.836 -4.255 1.00 21.35 N ATOM 1362 CA TRP A 101 11.625 7.505 -5.038 1.00 64.20 C ATOM 1363 C TRP A 101 11.430 8.495 -6.196 1.00 25.11 C ATOM 1364 O TRP A 101 11.380 9.706 -5.989 1.00 43.01 O ATOM 1365 CB TRP A 101 10.376 7.469 -4.128 1.00 42.20 C ATOM 1366 CG TRP A 101 9.089 7.601 -4.889 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.456 8.759 -5.220 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.291 6.551 -5.418 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.327 8.497 -5.930 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.196 7.151 -6.065 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.394 5.168 -5.412 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.215 6.419 -6.700 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.411 4.435 -6.047 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.332 5.072 -6.685 1.00 2.41 C ATOM 0 H TRP A 101 12.579 8.260 -3.352 1.00 21.35 H new ATOM 0 HA TRP A 101 11.773 6.518 -5.476 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.367 6.532 -3.570 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.443 8.275 -3.397 1.00 42.20 H new ATOM 0 HD1 TRP A 101 8.802 9.747 -4.956 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.683 9.196 -6.301 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.222 4.677 -4.923 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.384 6.904 -7.191 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.472 3.357 -6.054 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.579 4.472 -7.174 1.00 2.41 H new ATOM 1385 N GLU A 102 11.314 7.961 -7.406 1.00 1.21 N ATOM 1386 CA GLU A 102 11.027 8.759 -8.595 1.00 54.12 C ATOM 1387 C GLU A 102 9.746 8.278 -9.276 1.00 24.24 C ATOM 1388 O GLU A 102 9.521 7.065 -9.418 1.00 1.34 O ATOM 1389 CB GLU A 102 12.203 8.729 -9.575 1.00 21.41 C ATOM 1390 CG GLU A 102 13.425 9.502 -9.107 1.00 2.43 C ATOM 1391 CD GLU A 102 13.161 10.990 -8.994 1.00 21.22 C ATOM 1392 OE1 GLU A 102 12.659 11.587 -9.969 1.00 23.34 O ATOM 1393 OE2 GLU A 102 13.449 11.577 -7.939 1.00 14.55 O ATOM 0 H GLU A 102 11.416 6.963 -7.592 1.00 1.21 H new ATOM 0 HA GLU A 102 10.879 9.791 -8.277 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.489 7.692 -9.750 1.00 21.41 H new ATOM 0 HB3 GLU A 102 11.875 9.135 -10.532 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.745 9.118 -8.138 1.00 2.43 H new ATOM 0 HG3 GLU A 102 14.246 9.334 -9.804 1.00 2.43 H new ATOM 1400 N PHE A 103 8.914 9.228 -9.685 1.00 51.42 N ATOM 1401 CA PHE A 103 7.651 8.926 -10.351 1.00 64.52 C ATOM 1402 C PHE A 103 7.908 8.529 -11.800 1.00 34.51 C ATOM 1403 O PHE A 103 8.703 9.166 -12.490 1.00 4.30 O ATOM 1404 CB PHE A 103 6.720 10.141 -10.321 1.00 2.43 C ATOM 1405 CG PHE A 103 6.263 10.556 -8.957 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.220 9.901 -8.336 1.00 63.52 C ATOM 1407 CD2 PHE A 103 6.869 11.605 -8.303 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.789 10.283 -7.086 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.447 11.994 -7.051 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.404 11.332 -6.441 1.00 75.34 C ATOM 0 H PHE A 103 9.093 10.225 -9.566 1.00 51.42 H new ATOM 0 HA PHE A 103 7.176 8.100 -9.821 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.231 10.983 -10.788 1.00 2.43 H new ATOM 0 HB3 PHE A 103 5.843 9.923 -10.930 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.735 9.077 -8.838 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.685 12.129 -8.778 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.971 9.761 -6.613 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.933 12.817 -6.548 1.00 32.54 H new ATOM 0 HZ PHE A 103 5.070 11.635 -5.460 1.00 75.34 H new ATOM 1420 N GLN A 104 7.237 7.492 -12.255 1.00 33.25 N ATOM 1421 CA GLN A 104 7.432 6.996 -13.610 1.00 40.22 C ATOM 1422 C GLN A 104 6.413 7.596 -14.592 1.00 43.44 C ATOM 1423 O GLN A 104 6.655 8.654 -15.171 1.00 22.10 O ATOM 1424 CB GLN A 104 7.398 5.458 -13.622 1.00 72.32 C ATOM 1425 CG GLN A 104 7.644 4.801 -14.968 1.00 33.24 C ATOM 1426 CD GLN A 104 9.034 5.065 -15.499 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.989 4.374 -15.144 1.00 61.13 O ATOM 1428 NE2 GLN A 104 9.162 6.064 -16.337 1.00 13.42 N ATOM 0 H GLN A 104 6.550 6.972 -11.709 1.00 33.25 H new ATOM 0 HA GLN A 104 8.416 7.319 -13.951 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.146 5.092 -12.918 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.426 5.132 -13.252 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.493 3.725 -14.876 1.00 33.24 H new ATOM 0 HG3 GLN A 104 6.910 5.166 -15.686 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.345 6.612 -16.606 1.00 13.42 H new ATOM 0 HE22 GLN A 104 10.079 6.294 -16.721 1.00 13.42 H new ATOM 1437 N LYS A 105 5.275 6.930 -14.769 1.00 72.13 N ATOM 1438 CA LYS A 105 4.248 7.405 -15.695 1.00 1.34 C ATOM 1439 C LYS A 105 3.258 8.277 -14.961 1.00 65.24 C ATOM 1440 O LYS A 105 2.793 9.287 -15.467 1.00 24.45 O ATOM 1441 CB LYS A 105 3.519 6.229 -16.342 1.00 61.55 C ATOM 1442 CG LYS A 105 2.860 6.569 -17.671 1.00 51.13 C ATOM 1443 CD LYS A 105 2.275 5.331 -18.328 1.00 34.31 C ATOM 1444 CE LYS A 105 1.718 5.639 -19.712 1.00 21.23 C ATOM 1445 NZ LYS A 105 0.636 6.656 -19.681 1.00 42.21 N ATOM 0 H LYS A 105 5.040 6.063 -14.286 1.00 72.13 H new ATOM 0 HA LYS A 105 4.733 7.987 -16.479 1.00 1.34 H new ATOM 0 HB2 LYS A 105 4.228 5.415 -16.496 1.00 61.55 H new ATOM 0 HB3 LYS A 105 2.758 5.862 -15.653 1.00 61.55 H new ATOM 0 HG2 LYS A 105 2.072 7.305 -17.511 1.00 51.13 H new ATOM 0 HG3 LYS A 105 3.593 7.025 -18.337 1.00 51.13 H new ATOM 0 HD2 LYS A 105 3.044 4.563 -18.408 1.00 34.31 H new ATOM 0 HD3 LYS A 105 1.483 4.925 -17.699 1.00 34.31 H new ATOM 0 HE2 LYS A 105 2.525 5.993 -20.354 1.00 21.23 H new ATOM 0 HE3 LYS A 105 1.335 4.721 -20.158 1.00 21.23 H new ATOM 0 HZ1 LYS A 105 0.213 6.742 -20.627 1.00 42.21 H new ATOM 0 HZ2 LYS A 105 -0.094 6.365 -19.000 1.00 42.21 H new ATOM 0 HZ3 LYS A 105 1.031 7.574 -19.394 1.00 42.21 H new ATOM 1459 N TYR A 106 2.950 7.871 -13.759 1.00 0.33 N ATOM 1460 CA TYR A 106 1.996 8.560 -12.937 1.00 63.21 C ATOM 1461 C TYR A 106 2.617 9.266 -11.790 1.00 11.43 C ATOM 1462 O TYR A 106 3.515 8.744 -11.134 1.00 50.31 O ATOM 1463 CB TYR A 106 0.863 7.658 -12.507 1.00 62.54 C ATOM 1464 CG TYR A 106 -0.190 7.542 -13.556 1.00 42.24 C ATOM 1465 CD1 TYR A 106 -0.054 6.694 -14.647 1.00 20.21 C ATOM 1466 CD2 TYR A 106 -1.339 8.302 -13.446 1.00 14.04 C ATOM 1467 CE1 TYR A 106 -1.042 6.616 -15.605 1.00 44.01 C ATOM 1468 CE2 TYR A 106 -2.331 8.232 -14.396 1.00 0.31 C ATOM 1469 CZ TYR A 106 -2.179 7.388 -15.473 1.00 42.44 C ATOM 1470 OH TYR A 106 -3.169 7.318 -16.425 1.00 32.44 O ATOM 0 H TYR A 106 3.358 7.046 -13.320 1.00 0.33 H new ATOM 0 HA TYR A 106 1.564 9.339 -13.566 1.00 63.21 H new ATOM 0 HB2 TYR A 106 1.256 6.668 -12.277 1.00 62.54 H new ATOM 0 HB3 TYR A 106 0.419 8.046 -11.590 1.00 62.54 H new ATOM 0 HD1 TYR A 106 0.835 6.089 -14.746 1.00 20.21 H new ATOM 0 HD2 TYR A 106 -1.460 8.962 -12.600 1.00 14.04 H new ATOM 0 HE1 TYR A 106 -0.928 5.956 -16.452 1.00 44.01 H new ATOM 0 HE2 TYR A 106 -3.222 8.834 -14.298 1.00 0.31 H new ATOM 0 HH TYR A 106 -3.682 8.153 -16.425 1.00 32.44 H new ATOM 1480 N GLY A 107 2.127 10.458 -11.557 1.00 73.13 N ATOM 1481 CA GLY A 107 2.709 11.311 -10.586 1.00 74.52 C ATOM 1482 C GLY A 107 3.720 12.214 -11.239 1.00 50.34 C ATOM 1483 O GLY A 107 4.582 11.761 -11.998 1.00 42.21 O ATOM 0 H GLY A 107 1.318 10.850 -12.039 1.00 73.13 H new ATOM 0 HA2 GLY A 107 1.935 11.907 -10.102 1.00 74.52 H new ATOM 0 HA3 GLY A 107 3.188 10.717 -9.808 1.00 74.52 H new ATOM 1487 N HIS A 108 3.598 13.481 -10.989 1.00 51.33 N ATOM 1488 CA HIS A 108 4.474 14.458 -11.584 1.00 4.15 C ATOM 1489 C HIS A 108 5.114 15.299 -10.519 1.00 2.41 C ATOM 1490 O HIS A 108 6.354 15.328 -10.455 1.00 11.22 O ATOM 1491 CB HIS A 108 3.753 15.317 -12.645 1.00 2.24 C ATOM 1492 CG HIS A 108 2.328 15.647 -12.324 1.00 24.33 C ATOM 1493 ND1 HIS A 108 1.933 16.183 -11.130 1.00 22.32 N ATOM 1494 CD2 HIS A 108 1.194 15.462 -13.041 1.00 64.33 C ATOM 1495 CE1 HIS A 108 0.630 16.311 -11.115 1.00 3.42 C ATOM 1496 NE2 HIS A 108 0.152 15.886 -12.264 1.00 45.14 N ATOM 1497 OXT HIS A 108 4.383 15.887 -9.707 1.00 2.41 O ATOM 0 H HIS A 108 2.890 13.873 -10.368 1.00 51.33 H new ATOM 0 HA HIS A 108 5.263 13.924 -12.114 1.00 4.15 H new ATOM 0 HB2 HIS A 108 4.306 16.247 -12.776 1.00 2.24 H new ATOM 0 HB3 HIS A 108 3.783 14.791 -13.599 1.00 2.24 H new ATOM 0 HD1 HIS A 108 2.558 16.443 -10.367 1.00 22.32 H new ATOM 0 HD2 HIS A 108 1.126 15.056 -14.039 1.00 64.33 H new ATOM 0 HE1 HIS A 108 0.045 16.701 -10.295 1.00 3.42 H new TER 1505 HIS A 108 HETATM 1506 ZN ZN A 109 -2.498 2.965 -0.802 1.00 34.14 ZN HETATM 1507 ZN ZN A 110 -6.794 7.277 -1.421 1.00 74.21 ZN HETATM 1508 ZN ZN A 111 11.573 1.852 -5.681 1.00 43.31 ZN