USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 492 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 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 25:sc= 1.05 USER MOD Single : A 22 MET CE :methyl -166:sc= 0 (180deg=-0.103) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0271 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.597 X(o=-0.6,f=-0.83) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -67:sc= 1.2 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -3.75! C(o=-3.7!,f=-6.4!) USER MOD Single : A 52 SER OG : rot 130:sc= -0.192 USER MOD Single : A 54 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.507) USER MOD Single : A 55 ASN : amide:sc= -0.388 K(o=-0.39,f=-2.1!) USER MOD Single : A 57 ASN :FLIP amide:sc= -1.86 F(o=-5.7!,f=-1.9) USER MOD Single : A 58 THR OG1 : rot -77:sc= -0.119 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 167:sc= -0.0246 (180deg=-0.255) USER MOD Single : A 67 ASN : amide:sc= -0.0207 K(o=-0.021,f=-2.5) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.304 -33.874 -10.427 1.00 0.00 N ATOM 2 CA GLY A 1 -17.325 -34.026 -9.366 1.00 0.00 C ATOM 3 C GLY A 1 -17.922 -34.624 -8.108 1.00 0.00 C ATOM 4 O GLY A 1 -18.841 -34.056 -7.518 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.847 -33.461 -11.265 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.699 -34.805 -10.671 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.069 -33.247 -10.106 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.511 -34.661 -9.715 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.893 -33.053 -9.132 1.00 0.00 H new ATOM 8 N SER A 2 -17.401 -35.776 -7.697 1.00 0.00 N ATOM 9 CA SER A 2 -17.893 -36.455 -6.504 1.00 0.00 C ATOM 10 C SER A 2 -16.859 -36.398 -5.383 1.00 0.00 C ATOM 11 O SER A 2 -15.730 -36.863 -5.540 1.00 0.00 O ATOM 12 CB SER A 2 -18.235 -37.911 -6.825 1.00 0.00 C ATOM 13 OG SER A 2 -18.534 -38.636 -5.644 1.00 0.00 O ATOM 0 H SER A 2 -16.638 -36.258 -8.173 1.00 0.00 H new ATOM 0 HA SER A 2 -18.795 -35.943 -6.169 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.087 -37.947 -7.503 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.397 -38.380 -7.341 1.00 0.00 H new ATOM 0 HG SER A 2 -18.751 -39.563 -5.875 1.00 0.00 H new ATOM 19 N SER A 3 -17.255 -35.826 -4.250 1.00 0.00 N ATOM 20 CA SER A 3 -16.363 -35.704 -3.103 1.00 0.00 C ATOM 21 C SER A 3 -16.935 -36.433 -1.891 1.00 0.00 C ATOM 22 O SER A 3 -18.144 -36.435 -1.667 1.00 0.00 O ATOM 23 CB SER A 3 -16.131 -34.231 -2.764 1.00 0.00 C ATOM 24 OG SER A 3 -15.302 -34.094 -1.623 1.00 0.00 O ATOM 0 H SER A 3 -18.187 -35.440 -4.102 1.00 0.00 H new ATOM 0 HA SER A 3 -15.410 -36.163 -3.365 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.671 -33.727 -3.614 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.088 -33.741 -2.583 1.00 0.00 H new ATOM 0 HG SER A 3 -15.168 -33.143 -1.428 1.00 0.00 H new ATOM 30 N GLY A 4 -16.054 -37.053 -1.111 1.00 0.00 N ATOM 31 CA GLY A 4 -16.489 -37.778 0.069 1.00 0.00 C ATOM 32 C GLY A 4 -16.720 -36.866 1.257 1.00 0.00 C ATOM 33 O GLY A 4 -17.801 -36.299 1.412 1.00 0.00 O ATOM 0 H GLY A 4 -15.047 -37.066 -1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.410 -38.315 -0.157 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.740 -38.526 0.329 1.00 0.00 H new ATOM 37 N SER A 5 -15.701 -36.724 2.099 1.00 0.00 N ATOM 38 CA SER A 5 -15.800 -35.879 3.283 1.00 0.00 C ATOM 39 C SER A 5 -14.509 -35.096 3.501 1.00 0.00 C ATOM 40 O SER A 5 -13.419 -35.668 3.522 1.00 0.00 O ATOM 41 CB SER A 5 -16.110 -36.727 4.518 1.00 0.00 C ATOM 42 OG SER A 5 -17.312 -37.458 4.346 1.00 0.00 O ATOM 0 H SER A 5 -14.798 -37.183 1.983 1.00 0.00 H new ATOM 0 HA SER A 5 -16.613 -35.170 3.125 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.286 -37.415 4.707 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.194 -36.083 5.393 1.00 0.00 H new ATOM 0 HG SER A 5 -17.487 -37.993 5.148 1.00 0.00 H new ATOM 48 N SER A 6 -14.640 -33.783 3.662 1.00 0.00 N ATOM 49 CA SER A 6 -13.485 -32.919 3.875 1.00 0.00 C ATOM 50 C SER A 6 -13.586 -32.197 5.215 1.00 0.00 C ATOM 51 O SER A 6 -14.680 -31.908 5.696 1.00 0.00 O ATOM 52 CB SER A 6 -13.368 -31.900 2.740 1.00 0.00 C ATOM 53 OG SER A 6 -12.966 -32.523 1.533 1.00 0.00 O ATOM 0 H SER A 6 -15.535 -33.294 3.649 1.00 0.00 H new ATOM 0 HA SER A 6 -12.592 -33.544 3.886 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.327 -31.402 2.594 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.647 -31.129 3.012 1.00 0.00 H new ATOM 0 HG SER A 6 -12.901 -31.850 0.824 1.00 0.00 H new ATOM 59 N GLY A 7 -12.433 -31.908 5.812 1.00 0.00 N ATOM 60 CA GLY A 7 -12.413 -31.222 7.091 1.00 0.00 C ATOM 61 C GLY A 7 -11.354 -30.138 7.151 1.00 0.00 C ATOM 62 O GLY A 7 -10.563 -29.980 6.220 1.00 0.00 O ATOM 0 H GLY A 7 -11.514 -32.136 5.433 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.392 -30.780 7.278 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.233 -31.946 7.885 1.00 0.00 H new ATOM 66 N THR A 8 -11.339 -29.388 8.248 1.00 0.00 N ATOM 67 CA THR A 8 -10.372 -28.312 8.424 1.00 0.00 C ATOM 68 C THR A 8 -8.955 -28.791 8.129 1.00 0.00 C ATOM 69 O THR A 8 -8.539 -29.851 8.594 1.00 0.00 O ATOM 70 CB THR A 8 -10.421 -27.741 9.854 1.00 0.00 C ATOM 71 OG1 THR A 8 -9.235 -26.984 10.121 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.556 -28.858 10.878 1.00 0.00 C ATOM 0 H THR A 8 -11.986 -29.506 9.028 1.00 0.00 H new ATOM 0 HA THR A 8 -10.641 -27.527 7.717 1.00 0.00 H new ATOM 0 HB THR A 8 -11.292 -27.090 9.932 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.275 -26.623 11.031 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.589 -28.431 11.880 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.474 -29.414 10.691 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.702 -29.530 10.798 1.00 0.00 H new ATOM 80 N GLY A 9 -8.218 -28.003 7.353 1.00 0.00 N ATOM 81 CA GLY A 9 -6.855 -28.364 7.010 1.00 0.00 C ATOM 82 C GLY A 9 -6.250 -27.432 5.980 1.00 0.00 C ATOM 83 O GLY A 9 -5.445 -26.562 6.315 1.00 0.00 O ATOM 0 H GLY A 9 -8.540 -27.121 6.956 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.242 -28.352 7.911 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.838 -29.384 6.627 1.00 0.00 H new ATOM 87 N LEU A 10 -6.635 -27.613 4.721 1.00 0.00 N ATOM 88 CA LEU A 10 -6.124 -26.781 3.637 1.00 0.00 C ATOM 89 C LEU A 10 -5.883 -25.352 4.114 1.00 0.00 C ATOM 90 O LEU A 10 -6.607 -24.843 4.969 1.00 0.00 O ATOM 91 CB LEU A 10 -7.103 -26.781 2.463 1.00 0.00 C ATOM 92 CG LEU A 10 -7.308 -28.123 1.759 1.00 0.00 C ATOM 93 CD1 LEU A 10 -8.497 -28.054 0.813 1.00 0.00 C ATOM 94 CD2 LEU A 10 -6.049 -28.529 1.008 1.00 0.00 C ATOM 0 H LEU A 10 -7.299 -28.329 4.426 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.173 -27.200 3.308 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.070 -26.431 2.823 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.756 -26.057 1.726 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.516 -28.880 2.515 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.627 -29.018 0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.397 -27.810 1.377 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.320 -27.284 0.062 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.213 -29.486 0.513 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.810 -27.771 0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.220 -28.621 1.710 1.00 0.00 H new ATOM 106 N ARG A 11 -4.863 -24.711 3.553 1.00 0.00 N ATOM 107 CA ARG A 11 -4.528 -23.340 3.920 1.00 0.00 C ATOM 108 C ARG A 11 -5.427 -22.347 3.191 1.00 0.00 C ATOM 109 O ARG A 11 -5.625 -22.425 1.979 1.00 0.00 O ATOM 110 CB ARG A 11 -3.061 -23.048 3.599 1.00 0.00 C ATOM 111 CG ARG A 11 -2.445 -21.977 4.484 1.00 0.00 C ATOM 112 CD ARG A 11 -1.058 -21.584 4.000 1.00 0.00 C ATOM 113 NE ARG A 11 -0.295 -20.888 5.032 1.00 0.00 N ATOM 114 CZ ARG A 11 1.032 -20.850 5.065 1.00 0.00 C ATOM 115 NH1 ARG A 11 1.740 -21.465 4.127 1.00 0.00 N ATOM 116 NH2 ARG A 11 1.655 -20.196 6.037 1.00 0.00 N ATOM 0 H ARG A 11 -4.255 -25.119 2.843 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.687 -23.228 4.992 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.485 -23.968 3.702 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.981 -22.737 2.557 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.090 -21.098 4.496 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.384 -22.342 5.509 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.516 -22.477 3.689 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.148 -20.944 3.122 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.809 -20.404 5.768 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.265 -21.969 3.378 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.759 -21.434 4.155 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.115 -19.721 6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.674 -20.168 6.061 1.00 0.00 H new ATOM 130 N PRO A 12 -5.987 -21.390 3.947 1.00 0.00 N ATOM 131 CA PRO A 12 -6.875 -20.363 3.394 1.00 0.00 C ATOM 132 C PRO A 12 -6.130 -19.367 2.511 1.00 0.00 C ATOM 133 O PRO A 12 -5.174 -18.728 2.950 1.00 0.00 O ATOM 134 CB PRO A 12 -7.428 -19.664 4.639 1.00 0.00 C ATOM 135 CG PRO A 12 -6.395 -19.889 5.689 1.00 0.00 C ATOM 136 CD PRO A 12 -5.795 -21.237 5.399 1.00 0.00 C ATOM 0 HA PRO A 12 -7.644 -20.792 2.752 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.585 -18.600 4.459 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.390 -20.083 4.934 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.634 -19.109 5.661 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.839 -19.866 6.684 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.740 -21.274 5.671 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.296 -22.028 5.956 1.00 0.00 H new ATOM 144 N SER A 13 -6.575 -19.241 1.265 1.00 0.00 N ATOM 145 CA SER A 13 -5.948 -18.325 0.319 1.00 0.00 C ATOM 146 C SER A 13 -5.447 -17.070 1.028 1.00 0.00 C ATOM 147 O SER A 13 -6.093 -16.561 1.943 1.00 0.00 O ATOM 148 CB SER A 13 -6.937 -17.941 -0.784 1.00 0.00 C ATOM 149 OG SER A 13 -6.258 -17.504 -1.948 1.00 0.00 O ATOM 0 H SER A 13 -7.367 -19.761 0.887 1.00 0.00 H new ATOM 0 HA SER A 13 -5.094 -18.833 -0.129 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.567 -18.797 -1.026 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.597 -17.151 -0.426 1.00 0.00 H new ATOM 0 HG SER A 13 -6.912 -17.266 -2.638 1.00 0.00 H new ATOM 155 N GLY A 14 -4.290 -16.576 0.597 1.00 0.00 N ATOM 156 CA GLY A 14 -3.722 -15.385 1.201 1.00 0.00 C ATOM 157 C GLY A 14 -4.566 -14.151 0.955 1.00 0.00 C ATOM 158 O GLY A 14 -4.948 -13.866 -0.181 1.00 0.00 O ATOM 0 H GLY A 14 -3.737 -16.979 -0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.616 -15.541 2.275 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.721 -15.222 0.803 1.00 0.00 H new ATOM 162 N THR A 15 -4.860 -13.414 2.022 1.00 0.00 N ATOM 163 CA THR A 15 -5.667 -12.205 1.918 1.00 0.00 C ATOM 164 C THR A 15 -4.963 -11.017 2.562 1.00 0.00 C ATOM 165 O THR A 15 -4.316 -11.154 3.601 1.00 0.00 O ATOM 166 CB THR A 15 -7.046 -12.391 2.578 1.00 0.00 C ATOM 167 OG1 THR A 15 -7.725 -13.505 1.989 1.00 0.00 O ATOM 168 CG2 THR A 15 -7.892 -11.136 2.427 1.00 0.00 C ATOM 0 H THR A 15 -4.551 -13.634 2.969 1.00 0.00 H new ATOM 0 HA THR A 15 -5.806 -12.008 0.855 1.00 0.00 H new ATOM 0 HB THR A 15 -6.893 -12.581 3.640 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.600 -13.617 2.415 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.861 -11.291 2.901 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.386 -10.296 2.903 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.036 -10.920 1.368 1.00 0.00 H new ATOM 176 N VAL A 16 -5.092 -9.849 1.941 1.00 0.00 N ATOM 177 CA VAL A 16 -4.470 -8.636 2.455 1.00 0.00 C ATOM 178 C VAL A 16 -4.937 -8.338 3.876 1.00 0.00 C ATOM 179 O VAL A 16 -6.081 -8.618 4.235 1.00 0.00 O ATOM 180 CB VAL A 16 -4.780 -7.422 1.559 1.00 0.00 C ATOM 181 CG1 VAL A 16 -4.223 -7.634 0.160 1.00 0.00 C ATOM 182 CG2 VAL A 16 -6.279 -7.165 1.512 1.00 0.00 C ATOM 0 H VAL A 16 -5.623 -9.718 1.080 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.394 -8.810 2.458 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.296 -6.544 1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.452 -6.766 -0.458 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.142 -7.766 0.215 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.675 -8.523 -0.281 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.481 -6.304 0.875 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.786 -8.042 1.109 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.646 -6.965 2.519 1.00 0.00 H new ATOM 192 N SER A 17 -4.045 -7.768 4.679 1.00 0.00 N ATOM 193 CA SER A 17 -4.365 -7.434 6.062 1.00 0.00 C ATOM 194 C SER A 17 -3.779 -6.079 6.444 1.00 0.00 C ATOM 195 O SER A 17 -2.563 -5.928 6.570 1.00 0.00 O ATOM 196 CB SER A 17 -3.835 -8.516 7.006 1.00 0.00 C ATOM 197 OG SER A 17 -2.418 -8.525 7.026 1.00 0.00 O ATOM 0 H SER A 17 -3.095 -7.528 4.396 1.00 0.00 H new ATOM 0 HA SER A 17 -5.450 -7.380 6.155 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.215 -8.343 8.013 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.204 -9.492 6.690 1.00 0.00 H new ATOM 0 HG SER A 17 -2.082 -7.639 6.776 1.00 0.00 H new ATOM 203 N CYS A 18 -4.652 -5.094 6.626 1.00 0.00 N ATOM 204 CA CYS A 18 -4.224 -3.749 6.993 1.00 0.00 C ATOM 205 C CYS A 18 -4.302 -3.546 8.503 1.00 0.00 C ATOM 206 O CYS A 18 -5.363 -3.669 9.117 1.00 0.00 O ATOM 207 CB CYS A 18 -5.086 -2.705 6.281 1.00 0.00 C ATOM 208 SG CYS A 18 -4.733 -0.987 6.776 1.00 0.00 S ATOM 0 H CYS A 18 -5.661 -5.202 6.525 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.187 -3.627 6.681 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.938 -2.800 5.205 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.136 -2.920 6.479 1.00 0.00 H new ATOM 213 N PRO A 19 -3.153 -3.228 9.118 1.00 0.00 N ATOM 214 CA PRO A 19 -3.065 -3.001 10.563 1.00 0.00 C ATOM 215 C PRO A 19 -3.764 -1.715 10.991 1.00 0.00 C ATOM 216 O PRO A 19 -4.127 -1.553 12.157 1.00 0.00 O ATOM 217 CB PRO A 19 -1.559 -2.901 10.816 1.00 0.00 C ATOM 218 CG PRO A 19 -0.986 -2.454 9.515 1.00 0.00 C ATOM 219 CD PRO A 19 -1.851 -3.066 8.449 1.00 0.00 C ATOM 0 HA PRO A 19 -3.554 -3.793 11.130 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.337 -2.190 11.612 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.144 -3.861 11.122 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.987 -1.366 9.441 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.049 -2.780 9.412 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.927 -2.421 7.573 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.453 -4.022 8.108 1.00 0.00 H new ATOM 227 N ILE A 20 -3.950 -0.804 10.042 1.00 0.00 N ATOM 228 CA ILE A 20 -4.607 0.467 10.322 1.00 0.00 C ATOM 229 C ILE A 20 -6.071 0.259 10.693 1.00 0.00 C ATOM 230 O ILE A 20 -6.482 0.530 11.822 1.00 0.00 O ATOM 231 CB ILE A 20 -4.525 1.420 9.115 1.00 0.00 C ATOM 232 CG1 ILE A 20 -3.092 1.481 8.582 1.00 0.00 C ATOM 233 CG2 ILE A 20 -5.011 2.809 9.503 1.00 0.00 C ATOM 234 CD1 ILE A 20 -2.070 1.847 9.636 1.00 0.00 C ATOM 0 H ILE A 20 -3.655 -0.922 9.073 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.082 0.915 11.165 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.171 1.038 8.324 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.830 0.513 8.155 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.045 2.210 7.773 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.947 3.471 8.640 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.046 2.751 9.840 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.389 3.201 10.308 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.077 1.871 9.187 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.307 2.828 10.047 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.089 1.105 10.434 1.00 0.00 H new ATOM 246 N CYS A 21 -6.855 -0.226 9.736 1.00 0.00 N ATOM 247 CA CYS A 21 -8.274 -0.472 9.961 1.00 0.00 C ATOM 248 C CYS A 21 -8.498 -1.860 10.556 1.00 0.00 C ATOM 249 O CYS A 21 -9.492 -2.100 11.240 1.00 0.00 O ATOM 250 CB CYS A 21 -9.051 -0.337 8.649 1.00 0.00 C ATOM 251 SG CYS A 21 -8.437 -1.407 7.308 1.00 0.00 S ATOM 0 H CYS A 21 -6.531 -0.457 8.797 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.638 0.272 10.670 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.099 -0.570 8.834 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.009 0.701 8.319 1.00 0.00 H new ATOM 256 N MET A 22 -7.564 -2.768 10.292 1.00 0.00 N ATOM 257 CA MET A 22 -7.659 -4.131 10.803 1.00 0.00 C ATOM 258 C MET A 22 -8.902 -4.829 10.263 1.00 0.00 C ATOM 259 O MET A 22 -9.621 -5.500 11.004 1.00 0.00 O ATOM 260 CB MET A 22 -7.688 -4.123 12.333 1.00 0.00 C ATOM 261 CG MET A 22 -6.444 -3.516 12.962 1.00 0.00 C ATOM 262 SD MET A 22 -5.154 -4.738 13.268 1.00 0.00 S ATOM 263 CE MET A 22 -5.809 -5.567 14.714 1.00 0.00 C ATOM 0 H MET A 22 -6.734 -2.585 9.728 1.00 0.00 H new ATOM 0 HA MET A 22 -6.781 -4.681 10.466 1.00 0.00 H new ATOM 0 HB2 MET A 22 -8.563 -3.567 12.669 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.804 -5.146 12.691 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.053 -2.737 12.307 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.714 -3.036 13.902 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.027 -6.173 15.172 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.160 -4.825 15.431 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.640 -6.209 14.420 1.00 0.00 H new ATOM 273 N ASP A 23 -9.150 -4.668 8.967 1.00 0.00 N ATOM 274 CA ASP A 23 -10.306 -5.285 8.328 1.00 0.00 C ATOM 275 C ASP A 23 -9.871 -6.220 7.204 1.00 0.00 C ATOM 276 O ASP A 23 -8.691 -6.294 6.866 1.00 0.00 O ATOM 277 CB ASP A 23 -11.245 -4.210 7.778 1.00 0.00 C ATOM 278 CG ASP A 23 -11.770 -3.290 8.863 1.00 0.00 C ATOM 279 OD1 ASP A 23 -12.207 -3.803 9.914 1.00 0.00 O ATOM 280 OD2 ASP A 23 -11.746 -2.058 8.660 1.00 0.00 O ATOM 0 H ASP A 23 -8.566 -4.116 8.339 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.836 -5.871 9.079 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.717 -3.620 7.029 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.085 -4.688 7.274 1.00 0.00 H new ATOM 285 N GLY A 24 -10.834 -6.935 6.630 1.00 0.00 N ATOM 286 CA GLY A 24 -10.530 -7.858 5.551 1.00 0.00 C ATOM 287 C GLY A 24 -10.350 -7.155 4.220 1.00 0.00 C ATOM 288 O GLY A 24 -10.422 -5.928 4.144 1.00 0.00 O ATOM 0 H GLY A 24 -11.819 -6.892 6.892 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.621 -8.409 5.793 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.333 -8.590 5.466 1.00 0.00 H new ATOM 292 N TYR A 25 -10.115 -7.933 3.170 1.00 0.00 N ATOM 293 CA TYR A 25 -9.920 -7.377 1.836 1.00 0.00 C ATOM 294 C TYR A 25 -11.223 -6.803 1.289 1.00 0.00 C ATOM 295 O TYR A 25 -11.351 -5.594 1.099 1.00 0.00 O ATOM 296 CB TYR A 25 -9.384 -8.450 0.887 1.00 0.00 C ATOM 297 CG TYR A 25 -9.629 -8.145 -0.574 1.00 0.00 C ATOM 298 CD1 TYR A 25 -8.819 -7.250 -1.262 1.00 0.00 C ATOM 299 CD2 TYR A 25 -10.672 -8.749 -1.265 1.00 0.00 C ATOM 300 CE1 TYR A 25 -9.040 -6.967 -2.596 1.00 0.00 C ATOM 301 CE2 TYR A 25 -10.899 -8.473 -2.599 1.00 0.00 C ATOM 302 CZ TYR A 25 -10.081 -7.581 -3.260 1.00 0.00 C ATOM 303 OH TYR A 25 -10.305 -7.303 -4.589 1.00 0.00 O ATOM 0 H TYR A 25 -10.055 -8.950 3.216 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.191 -6.570 1.910 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.313 -8.565 1.051 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.848 -9.405 1.133 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.003 -6.767 -0.745 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.316 -9.446 -0.750 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.401 -6.269 -3.116 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.713 -8.953 -3.122 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.075 -7.819 -4.906 1.00 0.00 H new ATOM 313 N SER A 26 -12.189 -7.681 1.037 1.00 0.00 N ATOM 314 CA SER A 26 -13.482 -7.264 0.509 1.00 0.00 C ATOM 315 C SER A 26 -13.947 -5.969 1.169 1.00 0.00 C ATOM 316 O SER A 26 -14.144 -4.956 0.500 1.00 0.00 O ATOM 317 CB SER A 26 -14.524 -8.363 0.727 1.00 0.00 C ATOM 318 OG SER A 26 -14.556 -8.775 2.082 1.00 0.00 O ATOM 0 H SER A 26 -12.100 -8.686 1.190 1.00 0.00 H new ATOM 0 HA SER A 26 -13.369 -7.086 -0.561 1.00 0.00 H new ATOM 0 HB2 SER A 26 -15.508 -7.999 0.431 1.00 0.00 H new ATOM 0 HB3 SER A 26 -14.295 -9.217 0.089 1.00 0.00 H new ATOM 0 HG SER A 26 -15.231 -9.476 2.195 1.00 0.00 H new ATOM 324 N GLU A 27 -14.120 -6.013 2.487 1.00 0.00 N ATOM 325 CA GLU A 27 -14.562 -4.844 3.237 1.00 0.00 C ATOM 326 C GLU A 27 -13.866 -3.581 2.737 1.00 0.00 C ATOM 327 O GLU A 27 -14.501 -2.542 2.552 1.00 0.00 O ATOM 328 CB GLU A 27 -14.285 -5.034 4.730 1.00 0.00 C ATOM 329 CG GLU A 27 -15.147 -6.106 5.377 1.00 0.00 C ATOM 330 CD GLU A 27 -16.574 -5.647 5.607 1.00 0.00 C ATOM 331 OE1 GLU A 27 -16.789 -4.799 6.498 1.00 0.00 O ATOM 332 OE2 GLU A 27 -17.476 -6.136 4.895 1.00 0.00 O ATOM 0 H GLU A 27 -13.961 -6.845 3.056 1.00 0.00 H new ATOM 0 HA GLU A 27 -15.635 -4.731 3.085 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -13.235 -5.293 4.866 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -14.449 -4.087 5.245 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -15.152 -6.994 4.744 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.705 -6.397 6.330 1.00 0.00 H new ATOM 339 N ILE A 28 -12.559 -3.679 2.522 1.00 0.00 N ATOM 340 CA ILE A 28 -11.777 -2.545 2.043 1.00 0.00 C ATOM 341 C ILE A 28 -12.184 -2.156 0.626 1.00 0.00 C ATOM 342 O ILE A 28 -12.336 -0.975 0.314 1.00 0.00 O ATOM 343 CB ILE A 28 -10.268 -2.853 2.065 1.00 0.00 C ATOM 344 CG1 ILE A 28 -9.797 -3.098 3.500 1.00 0.00 C ATOM 345 CG2 ILE A 28 -9.486 -1.712 1.432 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.441 -3.764 3.585 1.00 0.00 C ATOM 0 H ILE A 28 -12.019 -4.531 2.672 1.00 0.00 H new ATOM 0 HA ILE A 28 -11.980 -1.714 2.718 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.087 -3.757 1.484 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.759 -2.146 4.029 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.531 -3.719 4.014 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.421 -1.944 1.455 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -9.807 -1.580 0.399 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.669 -0.793 1.988 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.171 -3.907 4.631 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.479 -4.732 3.085 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.695 -3.134 3.100 1.00 0.00 H new ATOM 358 N VAL A 29 -12.362 -3.158 -0.229 1.00 0.00 N ATOM 359 CA VAL A 29 -12.755 -2.922 -1.613 1.00 0.00 C ATOM 360 C VAL A 29 -14.267 -3.033 -1.782 1.00 0.00 C ATOM 361 O VAL A 29 -14.757 -3.359 -2.862 1.00 0.00 O ATOM 362 CB VAL A 29 -12.069 -3.915 -2.569 1.00 0.00 C ATOM 363 CG1 VAL A 29 -10.579 -3.622 -2.665 1.00 0.00 C ATOM 364 CG2 VAL A 29 -12.311 -5.346 -2.114 1.00 0.00 C ATOM 0 H VAL A 29 -12.240 -4.141 0.013 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.437 -1.910 -1.863 1.00 0.00 H new ATOM 0 HB VAL A 29 -12.503 -3.795 -3.562 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -10.111 -4.334 -3.345 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -10.431 -2.610 -3.041 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -10.126 -3.712 -1.678 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -11.819 -6.034 -2.801 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -11.906 -5.482 -1.111 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -13.382 -5.548 -2.103 1.00 0.00 H new ATOM 374 N GLN A 30 -14.998 -2.758 -0.707 1.00 0.00 N ATOM 375 CA GLN A 30 -16.454 -2.827 -0.737 1.00 0.00 C ATOM 376 C GLN A 30 -17.059 -1.457 -1.028 1.00 0.00 C ATOM 377 O GLN A 30 -18.082 -1.085 -0.456 1.00 0.00 O ATOM 378 CB GLN A 30 -16.988 -3.360 0.594 1.00 0.00 C ATOM 379 CG GLN A 30 -17.132 -4.873 0.630 1.00 0.00 C ATOM 380 CD GLN A 30 -18.476 -5.343 0.111 1.00 0.00 C ATOM 381 OE1 GLN A 30 -19.427 -5.508 0.877 1.00 0.00 O ATOM 382 NE2 GLN A 30 -18.563 -5.563 -1.196 1.00 0.00 N ATOM 0 H GLN A 30 -14.607 -2.486 0.195 1.00 0.00 H new ATOM 0 HA GLN A 30 -16.743 -3.509 -1.537 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -16.319 -3.048 1.396 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -17.959 -2.906 0.794 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -16.339 -5.324 0.034 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -17.000 -5.223 1.654 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -17.750 -5.413 -1.794 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -19.443 -5.881 -1.602 1.00 0.00 H new ATOM 391 N ASN A 31 -16.418 -0.711 -1.923 1.00 0.00 N ATOM 392 CA ASN A 31 -16.892 0.618 -2.290 1.00 0.00 C ATOM 393 C ASN A 31 -16.633 1.617 -1.166 1.00 0.00 C ATOM 394 O ASN A 31 -17.488 2.442 -0.845 1.00 0.00 O ATOM 395 CB ASN A 31 -18.386 0.577 -2.616 1.00 0.00 C ATOM 396 CG ASN A 31 -18.769 -0.650 -3.421 1.00 0.00 C ATOM 397 OD1 ASN A 31 -18.028 -1.082 -4.304 1.00 0.00 O ATOM 398 ND2 ASN A 31 -19.930 -1.217 -3.118 1.00 0.00 N ATOM 0 H ASN A 31 -15.569 -1.005 -2.407 1.00 0.00 H new ATOM 0 HA ASN A 31 -16.343 0.942 -3.174 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -18.958 0.593 -1.688 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -18.658 1.473 -3.173 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -20.241 -2.046 -3.625 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -20.512 -0.824 -2.378 1.00 0.00 H new ATOM 405 N GLY A 32 -15.446 1.538 -0.572 1.00 0.00 N ATOM 406 CA GLY A 32 -15.094 2.441 0.508 1.00 0.00 C ATOM 407 C GLY A 32 -13.649 2.893 0.439 1.00 0.00 C ATOM 408 O GLY A 32 -13.343 4.057 0.697 1.00 0.00 O ATOM 0 H GLY A 32 -14.722 0.864 -0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.746 3.314 0.475 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -15.271 1.947 1.463 1.00 0.00 H new ATOM 412 N ARG A 33 -12.758 1.970 0.093 1.00 0.00 N ATOM 413 CA ARG A 33 -11.337 2.279 -0.006 1.00 0.00 C ATOM 414 C ARG A 33 -10.657 1.386 -1.039 1.00 0.00 C ATOM 415 O ARG A 33 -11.245 0.418 -1.522 1.00 0.00 O ATOM 416 CB ARG A 33 -10.660 2.108 1.356 1.00 0.00 C ATOM 417 CG ARG A 33 -11.350 2.867 2.478 1.00 0.00 C ATOM 418 CD ARG A 33 -10.418 3.082 3.660 1.00 0.00 C ATOM 419 NE ARG A 33 -11.150 3.383 4.887 1.00 0.00 N ATOM 420 CZ ARG A 33 -11.804 4.521 5.093 1.00 0.00 C ATOM 421 NH1 ARG A 33 -11.817 5.460 4.157 1.00 0.00 N ATOM 422 NH2 ARG A 33 -12.447 4.720 6.236 1.00 0.00 N ATOM 0 H ARG A 33 -12.995 1.002 -0.124 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.238 3.316 -0.326 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.633 1.048 1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.626 2.445 1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.697 3.831 2.107 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.231 2.315 2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.811 2.189 3.810 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.733 3.900 3.437 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.160 2.681 5.627 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.324 5.309 3.277 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.320 6.333 4.317 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.440 3.999 6.958 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.949 5.594 6.393 1.00 0.00 H new ATOM 436 N LEU A 34 -9.415 1.718 -1.374 1.00 0.00 N ATOM 437 CA LEU A 34 -8.654 0.946 -2.351 1.00 0.00 C ATOM 438 C LEU A 34 -7.476 0.239 -1.688 1.00 0.00 C ATOM 439 O LEU A 34 -7.018 0.643 -0.619 1.00 0.00 O ATOM 440 CB LEU A 34 -8.150 1.859 -3.471 1.00 0.00 C ATOM 441 CG LEU A 34 -7.877 1.184 -4.815 1.00 0.00 C ATOM 442 CD1 LEU A 34 -8.026 2.182 -5.953 1.00 0.00 C ATOM 443 CD2 LEU A 34 -6.488 0.562 -4.827 1.00 0.00 C ATOM 0 H LEU A 34 -8.914 2.516 -0.984 1.00 0.00 H new ATOM 0 HA LEU A 34 -9.316 0.191 -2.776 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.884 2.649 -3.627 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.231 2.339 -3.135 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.610 0.390 -4.957 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.828 1.684 -6.902 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -9.041 2.580 -5.957 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.316 2.998 -5.817 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.311 0.086 -5.791 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.740 1.338 -4.663 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.417 -0.184 -4.036 1.00 0.00 H new ATOM 455 N ILE A 35 -6.990 -0.818 -2.330 1.00 0.00 N ATOM 456 CA ILE A 35 -5.864 -1.580 -1.804 1.00 0.00 C ATOM 457 C ILE A 35 -4.539 -1.028 -2.319 1.00 0.00 C ATOM 458 O ILE A 35 -4.269 -1.052 -3.520 1.00 0.00 O ATOM 459 CB ILE A 35 -5.968 -3.070 -2.180 1.00 0.00 C ATOM 460 CG1 ILE A 35 -7.199 -3.699 -1.524 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.704 -3.809 -1.766 1.00 0.00 C ATOM 462 CD1 ILE A 35 -7.073 -3.851 -0.024 1.00 0.00 C ATOM 0 H ILE A 35 -7.358 -1.166 -3.215 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.897 -1.485 -0.719 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.075 -3.151 -3.262 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.072 -3.086 -1.747 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.376 -4.679 -1.967 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.792 -4.861 -2.038 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.844 -3.373 -2.275 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.569 -3.723 -0.688 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.982 -4.303 0.373 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.219 -4.488 0.207 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.927 -2.871 0.430 1.00 0.00 H new ATOM 474 N VAL A 36 -3.714 -0.533 -1.402 1.00 0.00 N ATOM 475 CA VAL A 36 -2.415 0.022 -1.763 1.00 0.00 C ATOM 476 C VAL A 36 -1.281 -0.784 -1.140 1.00 0.00 C ATOM 477 O VAL A 36 -1.451 -1.405 -0.090 1.00 0.00 O ATOM 478 CB VAL A 36 -2.290 1.492 -1.319 1.00 0.00 C ATOM 479 CG1 VAL A 36 -3.172 2.386 -2.177 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.643 1.635 0.154 1.00 0.00 C ATOM 0 H VAL A 36 -3.922 -0.505 -0.404 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.339 -0.029 -2.849 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.255 1.808 -1.453 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.070 3.420 -1.849 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.867 2.305 -3.220 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.212 2.074 -2.078 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.549 2.680 0.451 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.668 1.302 0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.965 1.026 0.751 1.00 0.00 H new ATOM 490 N SER A 37 -0.123 -0.769 -1.793 1.00 0.00 N ATOM 491 CA SER A 37 1.039 -1.502 -1.305 1.00 0.00 C ATOM 492 C SER A 37 2.238 -0.573 -1.142 1.00 0.00 C ATOM 493 O SER A 37 2.317 0.477 -1.781 1.00 0.00 O ATOM 494 CB SER A 37 1.389 -2.642 -2.263 1.00 0.00 C ATOM 495 OG SER A 37 0.237 -3.393 -2.605 1.00 0.00 O ATOM 0 H SER A 37 0.035 -0.257 -2.661 1.00 0.00 H new ATOM 0 HA SER A 37 0.790 -1.920 -0.330 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.843 -2.235 -3.167 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.129 -3.295 -1.801 1.00 0.00 H new ATOM 0 HG SER A 37 0.487 -4.114 -3.219 1.00 0.00 H new ATOM 501 N THR A 38 3.172 -0.967 -0.282 1.00 0.00 N ATOM 502 CA THR A 38 4.367 -0.170 -0.033 1.00 0.00 C ATOM 503 C THR A 38 5.631 -0.975 -0.311 1.00 0.00 C ATOM 504 O THR A 38 5.566 -2.167 -0.606 1.00 0.00 O ATOM 505 CB THR A 38 4.407 0.344 1.418 1.00 0.00 C ATOM 506 OG1 THR A 38 4.244 -0.749 2.330 1.00 0.00 O ATOM 507 CG2 THR A 38 3.317 1.377 1.657 1.00 0.00 C ATOM 0 H THR A 38 3.124 -1.834 0.254 1.00 0.00 H new ATOM 0 HA THR A 38 4.326 0.683 -0.711 1.00 0.00 H new ATOM 0 HB THR A 38 5.375 0.816 1.586 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.341 -1.120 2.239 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.366 1.725 2.689 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.461 2.221 0.982 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.342 0.927 1.472 1.00 0.00 H new ATOM 515 N GLU A 39 6.781 -0.314 -0.213 1.00 0.00 N ATOM 516 CA GLU A 39 8.061 -0.970 -0.454 1.00 0.00 C ATOM 517 C GLU A 39 8.542 -1.701 0.796 1.00 0.00 C ATOM 518 O GLU A 39 8.850 -2.892 0.752 1.00 0.00 O ATOM 519 CB GLU A 39 9.109 0.055 -0.895 1.00 0.00 C ATOM 520 CG GLU A 39 9.370 1.140 0.136 1.00 0.00 C ATOM 521 CD GLU A 39 10.026 2.368 -0.464 1.00 0.00 C ATOM 522 OE1 GLU A 39 9.814 2.628 -1.667 1.00 0.00 O ATOM 523 OE2 GLU A 39 10.752 3.071 0.271 1.00 0.00 O ATOM 0 H GLU A 39 6.852 0.674 0.031 1.00 0.00 H new ATOM 0 HA GLU A 39 7.921 -1.702 -1.250 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.044 -0.463 -1.110 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.781 0.520 -1.825 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.428 1.427 0.602 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.007 0.741 0.925 1.00 0.00 H new ATOM 530 N CYS A 40 8.604 -0.978 1.909 1.00 0.00 N ATOM 531 CA CYS A 40 9.048 -1.555 3.172 1.00 0.00 C ATOM 532 C CYS A 40 8.606 -3.011 3.290 1.00 0.00 C ATOM 533 O CYS A 40 9.356 -3.862 3.767 1.00 0.00 O ATOM 534 CB CYS A 40 8.497 -0.746 4.348 1.00 0.00 C ATOM 535 SG CYS A 40 6.693 -0.880 4.562 1.00 0.00 S ATOM 0 H CYS A 40 8.352 0.009 1.962 1.00 0.00 H new ATOM 0 HA CYS A 40 10.137 -1.521 3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.986 -1.077 5.264 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.759 0.303 4.208 1.00 0.00 H new ATOM 540 N GLY A 41 7.382 -3.289 2.852 1.00 0.00 N ATOM 541 CA GLY A 41 6.861 -4.642 2.917 1.00 0.00 C ATOM 542 C GLY A 41 5.607 -4.740 3.764 1.00 0.00 C ATOM 543 O GLY A 41 5.471 -5.652 4.581 1.00 0.00 O ATOM 0 H GLY A 41 6.742 -2.602 2.453 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.643 -4.993 1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.625 -5.303 3.326 1.00 0.00 H new ATOM 547 N HIS A 42 4.689 -3.798 3.572 1.00 0.00 N ATOM 548 CA HIS A 42 3.441 -3.782 4.325 1.00 0.00 C ATOM 549 C HIS A 42 2.275 -3.358 3.437 1.00 0.00 C ATOM 550 O HIS A 42 2.430 -2.516 2.552 1.00 0.00 O ATOM 551 CB HIS A 42 3.555 -2.838 5.522 1.00 0.00 C ATOM 552 CG HIS A 42 4.412 -3.373 6.628 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.356 -2.611 7.284 1.00 0.00 N ATOM 554 CD2 HIS A 42 4.463 -4.601 7.193 1.00 0.00 C ATOM 555 CE1 HIS A 42 5.951 -3.349 8.204 1.00 0.00 C ATOM 556 NE2 HIS A 42 5.427 -4.561 8.170 1.00 0.00 N ATOM 0 H HIS A 42 4.786 -3.036 2.901 1.00 0.00 H new ATOM 0 HA HIS A 42 3.251 -4.793 4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 42 3.964 -1.885 5.185 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.557 -2.637 5.912 1.00 0.00 H new ATOM 0 HD2 HIS A 42 3.858 -5.455 6.925 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.733 -3.018 8.871 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.695 -5.340 8.771 1.00 0.00 H new ATOM 564 N VAL A 43 1.108 -3.947 3.678 1.00 0.00 N ATOM 565 CA VAL A 43 -0.083 -3.630 2.900 1.00 0.00 C ATOM 566 C VAL A 43 -1.004 -2.686 3.665 1.00 0.00 C ATOM 567 O VAL A 43 -1.238 -2.864 4.861 1.00 0.00 O ATOM 568 CB VAL A 43 -0.866 -4.904 2.528 1.00 0.00 C ATOM 569 CG1 VAL A 43 -2.055 -4.561 1.644 1.00 0.00 C ATOM 570 CG2 VAL A 43 0.047 -5.908 1.841 1.00 0.00 C ATOM 0 H VAL A 43 0.962 -4.646 4.406 1.00 0.00 H new ATOM 0 HA VAL A 43 0.256 -3.141 1.987 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.244 -5.358 3.444 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.596 -5.473 1.392 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.720 -3.881 2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.703 -4.083 0.730 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.522 -6.802 1.585 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.456 -5.466 0.933 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.862 -6.177 2.512 1.00 0.00 H new ATOM 580 N PHE A 44 -1.525 -1.682 2.967 1.00 0.00 N ATOM 581 CA PHE A 44 -2.420 -0.709 3.581 1.00 0.00 C ATOM 582 C PHE A 44 -3.554 -0.338 2.630 1.00 0.00 C ATOM 583 O PHE A 44 -3.598 -0.797 1.488 1.00 0.00 O ATOM 584 CB PHE A 44 -1.645 0.547 3.983 1.00 0.00 C ATOM 585 CG PHE A 44 -0.438 0.261 4.830 1.00 0.00 C ATOM 586 CD1 PHE A 44 -0.545 0.190 6.210 1.00 0.00 C ATOM 587 CD2 PHE A 44 0.803 0.063 4.247 1.00 0.00 C ATOM 588 CE1 PHE A 44 0.564 -0.073 6.992 1.00 0.00 C ATOM 589 CE2 PHE A 44 1.916 -0.200 5.024 1.00 0.00 C ATOM 590 CZ PHE A 44 1.796 -0.269 6.398 1.00 0.00 C ATOM 0 H PHE A 44 -1.343 -1.521 1.976 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.851 -1.162 4.474 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.330 1.074 3.082 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.311 1.216 4.528 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.506 0.342 6.680 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.902 0.115 3.173 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.468 -0.125 8.066 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.878 -0.351 4.557 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.664 -0.476 7.007 1.00 0.00 H new ATOM 600 N CYS A 45 -4.471 0.497 3.108 1.00 0.00 N ATOM 601 CA CYS A 45 -5.606 0.930 2.303 1.00 0.00 C ATOM 602 C CYS A 45 -5.372 2.330 1.742 1.00 0.00 C ATOM 603 O CYS A 45 -4.371 2.975 2.052 1.00 0.00 O ATOM 604 CB CYS A 45 -6.888 0.911 3.138 1.00 0.00 C ATOM 605 SG CYS A 45 -7.165 -0.648 4.039 1.00 0.00 S ATOM 0 H CYS A 45 -4.450 0.887 4.050 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.714 0.236 1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.854 1.731 3.855 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.739 1.095 2.482 1.00 0.00 H new ATOM 610 N SER A 46 -6.304 2.793 0.915 1.00 0.00 N ATOM 611 CA SER A 46 -6.198 4.115 0.308 1.00 0.00 C ATOM 612 C SER A 46 -6.181 5.204 1.376 1.00 0.00 C ATOM 613 O SER A 46 -5.210 5.950 1.500 1.00 0.00 O ATOM 614 CB SER A 46 -7.362 4.350 -0.658 1.00 0.00 C ATOM 615 OG SER A 46 -7.270 5.627 -1.265 1.00 0.00 O ATOM 0 H SER A 46 -7.140 2.273 0.650 1.00 0.00 H new ATOM 0 HA SER A 46 -5.260 4.159 -0.246 1.00 0.00 H new ATOM 0 HB2 SER A 46 -7.362 3.577 -1.427 1.00 0.00 H new ATOM 0 HB3 SER A 46 -8.307 4.266 -0.121 1.00 0.00 H new ATOM 0 HG SER A 46 -8.024 5.753 -1.879 1.00 0.00 H new ATOM 621 N GLN A 47 -7.262 5.287 2.145 1.00 0.00 N ATOM 622 CA GLN A 47 -7.372 6.285 3.202 1.00 0.00 C ATOM 623 C GLN A 47 -6.343 6.032 4.299 1.00 0.00 C ATOM 624 O GLN A 47 -5.536 6.904 4.622 1.00 0.00 O ATOM 625 CB GLN A 47 -8.781 6.276 3.797 1.00 0.00 C ATOM 626 CG GLN A 47 -9.122 7.537 4.574 1.00 0.00 C ATOM 627 CD GLN A 47 -10.227 7.317 5.588 1.00 0.00 C ATOM 628 OE1 GLN A 47 -10.209 6.344 6.343 1.00 0.00 O ATOM 629 NE2 GLN A 47 -11.199 8.222 5.611 1.00 0.00 N ATOM 0 H GLN A 47 -8.073 4.675 2.056 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.176 7.264 2.764 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.505 6.148 2.992 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.882 5.414 4.457 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.230 7.896 5.087 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.424 8.318 3.877 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.175 9.013 4.968 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -11.970 8.126 6.272 1.00 0.00 H new ATOM 638 N CYS A 48 -6.376 4.832 4.869 1.00 0.00 N ATOM 639 CA CYS A 48 -5.447 4.463 5.930 1.00 0.00 C ATOM 640 C CYS A 48 -4.043 4.979 5.628 1.00 0.00 C ATOM 641 O CYS A 48 -3.522 5.842 6.336 1.00 0.00 O ATOM 642 CB CYS A 48 -5.417 2.943 6.105 1.00 0.00 C ATOM 643 SG CYS A 48 -7.047 2.200 6.432 1.00 0.00 S ATOM 0 H CYS A 48 -7.037 4.098 4.613 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.792 4.922 6.856 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.998 2.493 5.205 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.745 2.696 6.927 1.00 0.00 H new ATOM 648 N LEU A 49 -3.437 4.446 4.573 1.00 0.00 N ATOM 649 CA LEU A 49 -2.094 4.853 4.176 1.00 0.00 C ATOM 650 C LEU A 49 -2.026 6.359 3.949 1.00 0.00 C ATOM 651 O LEU A 49 -1.221 7.055 4.570 1.00 0.00 O ATOM 652 CB LEU A 49 -1.671 4.114 2.905 1.00 0.00 C ATOM 653 CG LEU A 49 -0.170 4.081 2.616 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.567 3.318 3.706 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.098 3.460 1.253 1.00 0.00 C ATOM 0 H LEU A 49 -3.854 3.731 3.977 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.409 4.595 4.984 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -2.031 3.087 2.969 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.174 4.576 2.056 1.00 0.00 H new ATOM 0 HG LEU A 49 0.201 5.106 2.605 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.634 3.305 3.483 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.403 3.806 4.667 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.193 2.295 3.750 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.172 3.445 1.065 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.288 2.441 1.235 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.398 4.049 0.481 1.00 0.00 H new ATOM 667 N ARG A 50 -2.876 6.857 3.057 1.00 0.00 N ATOM 668 CA ARG A 50 -2.913 8.282 2.749 1.00 0.00 C ATOM 669 C ARG A 50 -2.995 9.112 4.027 1.00 0.00 C ATOM 670 O ARG A 50 -2.562 10.265 4.058 1.00 0.00 O ATOM 671 CB ARG A 50 -4.105 8.599 1.845 1.00 0.00 C ATOM 672 CG ARG A 50 -4.090 10.014 1.291 1.00 0.00 C ATOM 673 CD ARG A 50 -5.263 10.258 0.355 1.00 0.00 C ATOM 674 NE ARG A 50 -5.012 9.737 -0.986 1.00 0.00 N ATOM 675 CZ ARG A 50 -5.975 9.426 -1.846 1.00 0.00 C ATOM 676 NH1 ARG A 50 -7.247 9.583 -1.508 1.00 0.00 N ATOM 677 NH2 ARG A 50 -5.666 8.957 -3.049 1.00 0.00 N ATOM 0 H ARG A 50 -3.548 6.295 2.535 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.991 8.540 2.227 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.118 7.893 1.015 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -5.027 8.448 2.407 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -4.125 10.728 2.114 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.155 10.187 0.758 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.157 9.788 0.765 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.463 11.328 0.296 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.044 9.605 -1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.489 9.944 -0.585 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.984 9.343 -2.171 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.688 8.835 -3.313 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.406 8.718 -3.709 1.00 0.00 H new ATOM 691 N ASP A 51 -3.552 8.520 5.077 1.00 0.00 N ATOM 692 CA ASP A 51 -3.691 9.204 6.357 1.00 0.00 C ATOM 693 C ASP A 51 -2.407 9.094 7.174 1.00 0.00 C ATOM 694 O ASP A 51 -2.040 10.017 7.900 1.00 0.00 O ATOM 695 CB ASP A 51 -4.864 8.622 7.146 1.00 0.00 C ATOM 696 CG ASP A 51 -5.300 9.524 8.285 1.00 0.00 C ATOM 697 OD1 ASP A 51 -5.318 10.757 8.091 1.00 0.00 O ATOM 698 OD2 ASP A 51 -5.621 8.996 9.370 1.00 0.00 O ATOM 0 H ASP A 51 -3.915 7.567 5.067 1.00 0.00 H new ATOM 0 HA ASP A 51 -3.885 10.258 6.159 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.706 8.459 6.473 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.582 7.648 7.545 1.00 0.00 H new ATOM 703 N SER A 52 -1.729 7.957 7.050 1.00 0.00 N ATOM 704 CA SER A 52 -0.489 7.724 7.780 1.00 0.00 C ATOM 705 C SER A 52 0.637 8.594 7.231 1.00 0.00 C ATOM 706 O SER A 52 1.548 8.985 7.962 1.00 0.00 O ATOM 707 CB SER A 52 -0.094 6.248 7.699 1.00 0.00 C ATOM 708 OG SER A 52 -0.863 5.464 8.595 1.00 0.00 O ATOM 0 H SER A 52 -2.018 7.184 6.451 1.00 0.00 H new ATOM 0 HA SER A 52 -0.655 7.992 8.823 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.235 5.886 6.681 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.965 6.138 7.932 1.00 0.00 H new ATOM 0 HG SER A 52 -1.238 4.695 8.117 1.00 0.00 H new ATOM 714 N LEU A 53 0.569 8.893 5.939 1.00 0.00 N ATOM 715 CA LEU A 53 1.582 9.718 5.289 1.00 0.00 C ATOM 716 C LEU A 53 1.485 11.167 5.755 1.00 0.00 C ATOM 717 O LEU A 53 2.454 11.736 6.257 1.00 0.00 O ATOM 718 CB LEU A 53 1.428 9.647 3.769 1.00 0.00 C ATOM 719 CG LEU A 53 2.220 8.545 3.065 1.00 0.00 C ATOM 720 CD1 LEU A 53 1.676 7.175 3.437 1.00 0.00 C ATOM 721 CD2 LEU A 53 2.185 8.744 1.556 1.00 0.00 C ATOM 0 H LEU A 53 -0.177 8.577 5.320 1.00 0.00 H new ATOM 0 HA LEU A 53 2.563 9.332 5.566 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.372 9.512 3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.727 10.607 3.348 1.00 0.00 H new ATOM 0 HG LEU A 53 3.257 8.602 3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 53 2.252 6.404 2.926 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.755 7.033 4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.630 7.105 3.137 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.754 7.951 1.071 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.152 8.714 1.209 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.624 9.710 1.306 1.00 0.00 H new ATOM 733 N LYS A 54 0.307 11.759 5.586 1.00 0.00 N ATOM 734 CA LYS A 54 0.081 13.142 5.992 1.00 0.00 C ATOM 735 C LYS A 54 0.264 13.304 7.497 1.00 0.00 C ATOM 736 O LYS A 54 0.747 14.334 7.966 1.00 0.00 O ATOM 737 CB LYS A 54 -1.326 13.589 5.587 1.00 0.00 C ATOM 738 CG LYS A 54 -2.432 12.751 6.204 1.00 0.00 C ATOM 739 CD LYS A 54 -3.805 13.321 5.889 1.00 0.00 C ATOM 740 CE LYS A 54 -4.264 14.293 6.964 1.00 0.00 C ATOM 741 NZ LYS A 54 -3.882 15.696 6.643 1.00 0.00 N ATOM 0 H LYS A 54 -0.506 11.303 5.171 1.00 0.00 H new ATOM 0 HA LYS A 54 0.815 13.769 5.486 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.465 14.630 5.878 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.413 13.547 4.501 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.367 11.729 5.831 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.295 12.705 7.284 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.777 13.829 4.925 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.526 12.508 5.800 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.346 14.228 7.075 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.828 14.008 7.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.511 16.352 7.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.899 15.864 6.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.969 15.854 5.619 1.00 0.00 H new ATOM 755 N ASN A 55 -0.125 12.280 8.250 1.00 0.00 N ATOM 756 CA ASN A 55 -0.002 12.309 9.703 1.00 0.00 C ATOM 757 C ASN A 55 1.395 11.879 10.140 1.00 0.00 C ATOM 758 O ASN A 55 2.163 12.678 10.675 1.00 0.00 O ATOM 759 CB ASN A 55 -1.052 11.399 10.343 1.00 0.00 C ATOM 760 CG ASN A 55 -0.862 11.260 11.841 1.00 0.00 C ATOM 761 OD1 ASN A 55 -0.150 12.049 12.463 1.00 0.00 O ATOM 762 ND2 ASN A 55 -1.500 10.254 12.428 1.00 0.00 N ATOM 0 H ASN A 55 -0.528 11.420 7.878 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.168 13.334 10.036 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -2.046 11.798 10.141 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.005 10.413 9.881 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.410 10.111 13.434 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.080 9.624 11.873 1.00 0.00 H new ATOM 769 N ALA A 56 1.717 10.610 9.908 1.00 0.00 N ATOM 770 CA ALA A 56 3.021 10.074 10.275 1.00 0.00 C ATOM 771 C ALA A 56 4.020 10.232 9.134 1.00 0.00 C ATOM 772 O ALA A 56 3.655 10.159 7.961 1.00 0.00 O ATOM 773 CB ALA A 56 2.898 8.610 10.671 1.00 0.00 C ATOM 0 H ALA A 56 1.092 9.935 9.468 1.00 0.00 H new ATOM 0 HA ALA A 56 3.391 10.640 11.129 1.00 0.00 H new ATOM 0 HB1 ALA A 56 3.880 8.223 10.943 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.224 8.519 11.523 1.00 0.00 H new ATOM 0 HB3 ALA A 56 2.502 8.038 9.832 1.00 0.00 H new ATOM 779 N ASN A 57 5.283 10.450 9.485 1.00 0.00 N ATOM 780 CA ASN A 57 6.336 10.620 8.489 1.00 0.00 C ATOM 781 C ASN A 57 6.795 9.270 7.948 1.00 0.00 C ATOM 782 O ASN A 57 6.937 9.089 6.738 1.00 0.00 O ATOM 783 CB ASN A 57 7.523 11.371 9.095 1.00 0.00 C ATOM 784 CG ASN A 57 7.806 10.949 10.524 1.00 0.00 C ATOM 785 OD1 ASN A 57 8.661 9.946 10.686 1.00 0.00 O flip ATOM 786 ND2 ASN A 57 7.262 11.518 11.471 1.00 0.00 N flip ATOM 0 H ASN A 57 5.603 10.513 10.452 1.00 0.00 H new ATOM 0 HA ASN A 57 5.930 11.203 7.662 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.409 11.196 8.485 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.324 12.442 9.068 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.611 12.285 11.300 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.462 11.223 12.427 1.00 0.00 H new ATOM 793 N THR A 58 7.027 8.324 8.853 1.00 0.00 N ATOM 794 CA THR A 58 7.471 6.990 8.467 1.00 0.00 C ATOM 795 C THR A 58 6.331 5.983 8.558 1.00 0.00 C ATOM 796 O THR A 58 5.260 6.288 9.084 1.00 0.00 O ATOM 797 CB THR A 58 8.638 6.509 9.350 1.00 0.00 C ATOM 798 OG1 THR A 58 8.247 6.522 10.728 1.00 0.00 O ATOM 799 CG2 THR A 58 9.862 7.391 9.157 1.00 0.00 C ATOM 0 H THR A 58 6.915 8.457 9.858 1.00 0.00 H new ATOM 0 HA THR A 58 7.811 7.057 7.433 1.00 0.00 H new ATOM 0 HB THR A 58 8.893 5.491 9.054 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.261 7.443 11.063 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.673 7.032 9.791 1.00 0.00 H new ATOM 0 HG22 THR A 58 10.175 7.356 8.113 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.617 8.418 9.428 1.00 0.00 H new ATOM 807 N CYS A 59 6.566 4.781 8.044 1.00 0.00 N ATOM 808 CA CYS A 59 5.559 3.727 8.067 1.00 0.00 C ATOM 809 C CYS A 59 5.014 3.527 9.478 1.00 0.00 C ATOM 810 O CYS A 59 5.759 3.473 10.457 1.00 0.00 O ATOM 811 CB CYS A 59 6.150 2.416 7.546 1.00 0.00 C ATOM 812 SG CYS A 59 4.979 1.020 7.547 1.00 0.00 S ATOM 0 H CYS A 59 7.447 4.512 7.606 1.00 0.00 H new ATOM 0 HA CYS A 59 4.737 4.030 7.418 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.512 2.572 6.530 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.014 2.152 8.156 1.00 0.00 H new ATOM 817 N PRO A 60 3.682 3.415 9.588 1.00 0.00 N ATOM 818 CA PRO A 60 3.007 3.218 10.874 1.00 0.00 C ATOM 819 C PRO A 60 3.270 1.836 11.461 1.00 0.00 C ATOM 820 O PRO A 60 2.694 1.464 12.484 1.00 0.00 O ATOM 821 CB PRO A 60 1.525 3.377 10.525 1.00 0.00 C ATOM 822 CG PRO A 60 1.436 3.023 9.081 1.00 0.00 C ATOM 823 CD PRO A 60 2.732 3.470 8.464 1.00 0.00 C ATOM 0 HA PRO A 60 3.359 3.920 11.630 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.902 2.720 11.133 1.00 0.00 H new ATOM 0 HB3 PRO A 60 1.183 4.396 10.705 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.291 1.951 8.950 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.588 3.519 8.609 1.00 0.00 H new ATOM 0 HD2 PRO A 60 3.036 2.814 7.648 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.655 4.476 8.052 1.00 0.00 H new ATOM 831 N THR A 61 4.145 1.077 10.808 1.00 0.00 N ATOM 832 CA THR A 61 4.484 -0.265 11.266 1.00 0.00 C ATOM 833 C THR A 61 5.980 -0.395 11.528 1.00 0.00 C ATOM 834 O THR A 61 6.414 -0.487 12.677 1.00 0.00 O ATOM 835 CB THR A 61 4.060 -1.332 10.239 1.00 0.00 C ATOM 836 OG1 THR A 61 2.749 -1.040 9.742 1.00 0.00 O ATOM 837 CG2 THR A 61 4.074 -2.719 10.864 1.00 0.00 C ATOM 0 H THR A 61 4.632 1.369 9.960 1.00 0.00 H new ATOM 0 HA THR A 61 3.939 -0.429 12.196 1.00 0.00 H new ATOM 0 HB THR A 61 4.772 -1.315 9.414 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.488 -1.722 9.088 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.771 -3.456 10.120 1.00 0.00 H new ATOM 0 HG22 THR A 61 5.080 -2.950 11.215 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.381 -2.746 11.705 1.00 0.00 H new ATOM 845 N CYS A 62 6.766 -0.400 10.456 1.00 0.00 N ATOM 846 CA CYS A 62 8.214 -0.518 10.570 1.00 0.00 C ATOM 847 C CYS A 62 8.854 0.846 10.814 1.00 0.00 C ATOM 848 O CYS A 62 9.959 0.939 11.349 1.00 0.00 O ATOM 849 CB CYS A 62 8.797 -1.147 9.303 1.00 0.00 C ATOM 850 SG CYS A 62 8.257 -0.346 7.759 1.00 0.00 S ATOM 0 H CYS A 62 6.423 -0.324 9.498 1.00 0.00 H new ATOM 0 HA CYS A 62 8.435 -1.161 11.422 1.00 0.00 H new ATOM 0 HB2 CYS A 62 9.885 -1.108 9.359 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.517 -2.200 9.271 1.00 0.00 H new ATOM 855 N ARG A 63 8.151 1.902 10.417 1.00 0.00 N ATOM 856 CA ARG A 63 8.650 3.261 10.591 1.00 0.00 C ATOM 857 C ARG A 63 9.899 3.494 9.747 1.00 0.00 C ATOM 858 O ARG A 63 10.940 3.907 10.259 1.00 0.00 O ATOM 859 CB ARG A 63 8.961 3.528 12.065 1.00 0.00 C ATOM 860 CG ARG A 63 7.774 3.304 12.988 1.00 0.00 C ATOM 861 CD ARG A 63 6.838 4.503 12.994 1.00 0.00 C ATOM 862 NE ARG A 63 5.472 4.129 13.349 1.00 0.00 N ATOM 863 CZ ARG A 63 4.571 4.990 13.810 1.00 0.00 C ATOM 864 NH1 ARG A 63 4.890 6.267 13.970 1.00 0.00 N ATOM 865 NH2 ARG A 63 3.348 4.574 14.112 1.00 0.00 N ATOM 0 H ARG A 63 7.235 1.843 9.973 1.00 0.00 H new ATOM 0 HA ARG A 63 7.874 3.951 10.259 1.00 0.00 H new ATOM 0 HB2 ARG A 63 9.781 2.881 12.378 1.00 0.00 H new ATOM 0 HB3 ARG A 63 9.307 4.556 12.174 1.00 0.00 H new ATOM 0 HG2 ARG A 63 7.227 2.416 12.670 1.00 0.00 H new ATOM 0 HG3 ARG A 63 8.130 3.114 14.001 1.00 0.00 H new ATOM 0 HD2 ARG A 63 7.206 5.246 13.701 1.00 0.00 H new ATOM 0 HD3 ARG A 63 6.842 4.971 12.009 1.00 0.00 H new ATOM 0 HE ARG A 63 5.194 3.154 13.237 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.829 6.591 13.739 1.00 0.00 H new ATOM 0 HH12 ARG A 63 4.196 6.925 14.324 1.00 0.00 H new ATOM 0 HH21 ARG A 63 3.099 3.592 13.990 1.00 0.00 H new ATOM 0 HH22 ARG A 63 2.657 5.236 14.466 1.00 0.00 H new ATOM 879 N LYS A 64 9.789 3.225 8.450 1.00 0.00 N ATOM 880 CA LYS A 64 10.908 3.406 7.533 1.00 0.00 C ATOM 881 C LYS A 64 10.732 4.673 6.702 1.00 0.00 C ATOM 882 O LYS A 64 9.710 5.352 6.796 1.00 0.00 O ATOM 883 CB LYS A 64 11.039 2.192 6.610 1.00 0.00 C ATOM 884 CG LYS A 64 12.371 2.120 5.884 1.00 0.00 C ATOM 885 CD LYS A 64 12.725 0.691 5.508 1.00 0.00 C ATOM 886 CE LYS A 64 14.152 0.588 4.991 1.00 0.00 C ATOM 887 NZ LYS A 64 14.465 -0.781 4.496 1.00 0.00 N ATOM 0 H LYS A 64 8.935 2.881 8.010 1.00 0.00 H new ATOM 0 HA LYS A 64 11.818 3.505 8.125 1.00 0.00 H new ATOM 0 HB2 LYS A 64 10.906 1.284 7.197 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.235 2.217 5.875 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.330 2.734 4.984 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.155 2.535 6.518 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.604 0.044 6.377 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.034 0.332 4.745 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.299 1.308 4.186 1.00 0.00 H new ATOM 0 HE3 LYS A 64 14.847 0.854 5.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 15.446 -0.810 4.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 14.349 -1.465 5.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.819 -1.025 3.719 1.00 0.00 H new ATOM 901 N LYS A 65 11.735 4.985 5.888 1.00 0.00 N ATOM 902 CA LYS A 65 11.690 6.169 5.038 1.00 0.00 C ATOM 903 C LYS A 65 10.883 5.900 3.772 1.00 0.00 C ATOM 904 O LYS A 65 11.238 6.363 2.688 1.00 0.00 O ATOM 905 CB LYS A 65 13.108 6.609 4.667 1.00 0.00 C ATOM 906 CG LYS A 65 13.851 7.288 5.804 1.00 0.00 C ATOM 907 CD LYS A 65 14.176 6.311 6.921 1.00 0.00 C ATOM 908 CE LYS A 65 15.140 5.231 6.455 1.00 0.00 C ATOM 909 NZ LYS A 65 16.453 5.801 6.042 1.00 0.00 N ATOM 0 H LYS A 65 12.589 4.434 5.799 1.00 0.00 H new ATOM 0 HA LYS A 65 11.202 6.968 5.596 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.676 5.738 4.342 1.00 0.00 H new ATOM 0 HB3 LYS A 65 13.057 7.291 3.818 1.00 0.00 H new ATOM 0 HG2 LYS A 65 14.773 7.728 5.425 1.00 0.00 H new ATOM 0 HG3 LYS A 65 13.246 8.105 6.198 1.00 0.00 H new ATOM 0 HD2 LYS A 65 14.612 6.850 7.762 1.00 0.00 H new ATOM 0 HD3 LYS A 65 13.257 5.849 7.280 1.00 0.00 H new ATOM 0 HE2 LYS A 65 15.293 4.510 7.258 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.700 4.688 5.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 17.149 5.034 5.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 16.347 6.292 5.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 16.781 6.475 6.763 1.00 0.00 H new ATOM 923 N ILE A 66 9.795 5.150 3.918 1.00 0.00 N ATOM 924 CA ILE A 66 8.937 4.822 2.786 1.00 0.00 C ATOM 925 C ILE A 66 8.625 6.063 1.956 1.00 0.00 C ATOM 926 O ILE A 66 8.523 5.993 0.732 1.00 0.00 O ATOM 927 CB ILE A 66 7.615 4.182 3.249 1.00 0.00 C ATOM 928 CG1 ILE A 66 6.881 5.117 4.213 1.00 0.00 C ATOM 929 CG2 ILE A 66 7.880 2.836 3.907 1.00 0.00 C ATOM 930 CD1 ILE A 66 5.440 4.726 4.454 1.00 0.00 C ATOM 0 H ILE A 66 9.487 4.759 4.808 1.00 0.00 H new ATOM 0 HA ILE A 66 9.483 4.105 2.173 1.00 0.00 H new ATOM 0 HB ILE A 66 6.982 4.020 2.377 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.410 5.131 5.166 1.00 0.00 H new ATOM 0 HG13 ILE A 66 6.912 6.132 3.817 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.936 2.396 4.229 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.365 2.171 3.193 1.00 0.00 H new ATOM 0 HG23 ILE A 66 8.529 2.975 4.772 1.00 0.00 H new ATOM 0 HD11 ILE A 66 4.982 5.432 5.147 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.896 4.740 3.509 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.401 3.723 4.880 1.00 0.00 H new ATOM 942 N ASN A 67 8.476 7.198 2.631 1.00 0.00 N ATOM 943 CA ASN A 67 8.177 8.455 1.955 1.00 0.00 C ATOM 944 C ASN A 67 9.395 9.374 1.951 1.00 0.00 C ATOM 945 O ASN A 67 10.232 9.318 2.853 1.00 0.00 O ATOM 946 CB ASN A 67 6.999 9.156 2.634 1.00 0.00 C ATOM 947 CG ASN A 67 6.505 10.353 1.846 1.00 0.00 C ATOM 948 OD1 ASN A 67 6.674 10.422 0.628 1.00 0.00 O ATOM 949 ND2 ASN A 67 5.892 11.306 2.539 1.00 0.00 N ATOM 0 H ASN A 67 8.557 7.273 3.645 1.00 0.00 H new ATOM 0 HA ASN A 67 7.911 8.228 0.923 1.00 0.00 H new ATOM 0 HB2 ASN A 67 6.182 8.446 2.761 1.00 0.00 H new ATOM 0 HB3 ASN A 67 7.298 9.479 3.631 1.00 0.00 H new ATOM 0 HD21 ASN A 67 5.540 12.136 2.063 1.00 0.00 H new ATOM 0 HD22 ASN A 67 5.774 11.207 3.547 1.00 0.00 H new ATOM 956 N HIS A 68 9.489 10.219 0.929 1.00 0.00 N ATOM 957 CA HIS A 68 10.604 11.151 0.808 1.00 0.00 C ATOM 958 C HIS A 68 10.490 12.271 1.838 1.00 0.00 C ATOM 959 O HIS A 68 11.446 12.570 2.554 1.00 0.00 O ATOM 960 CB HIS A 68 10.652 11.742 -0.602 1.00 0.00 C ATOM 961 CG HIS A 68 10.965 10.733 -1.663 1.00 0.00 C ATOM 962 ND1 HIS A 68 10.273 10.652 -2.853 1.00 0.00 N ATOM 963 CD2 HIS A 68 11.905 9.759 -1.710 1.00 0.00 C ATOM 964 CE1 HIS A 68 10.772 9.672 -3.585 1.00 0.00 C ATOM 965 NE2 HIS A 68 11.764 9.114 -2.914 1.00 0.00 N ATOM 0 H HIS A 68 8.807 10.277 0.173 1.00 0.00 H new ATOM 0 HA HIS A 68 11.527 10.601 0.995 1.00 0.00 H new ATOM 0 HB2 HIS A 68 9.691 12.206 -0.826 1.00 0.00 H new ATOM 0 HB3 HIS A 68 11.402 12.532 -0.631 1.00 0.00 H new ATOM 0 HD2 HIS A 68 12.631 9.532 -0.943 1.00 0.00 H new ATOM 0 HE1 HIS A 68 10.428 9.377 -4.565 1.00 0.00 H new ATOM 0 HE2 HIS A 68 12.333 8.331 -3.238 1.00 0.00 H new ATOM 973 N LYS A 69 9.316 12.889 1.906 1.00 0.00 N ATOM 974 CA LYS A 69 9.076 13.976 2.848 1.00 0.00 C ATOM 975 C LYS A 69 9.034 13.455 4.281 1.00 0.00 C ATOM 976 O LYS A 69 8.728 12.281 4.485 1.00 0.00 O ATOM 977 CB LYS A 69 7.763 14.687 2.513 1.00 0.00 C ATOM 978 CG LYS A 69 7.493 15.905 3.381 1.00 0.00 C ATOM 979 CD LYS A 69 8.465 17.032 3.077 1.00 0.00 C ATOM 980 CE LYS A 69 7.871 18.389 3.424 1.00 0.00 C ATOM 981 NZ LYS A 69 8.925 19.427 3.598 1.00 0.00 N ATOM 0 H LYS A 69 8.515 12.655 1.319 1.00 0.00 H new ATOM 0 HA LYS A 69 9.899 14.686 2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 69 7.782 14.993 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 69 6.939 13.982 2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 69 6.472 16.250 3.218 1.00 0.00 H new ATOM 0 HG3 LYS A 69 7.572 15.629 4.432 1.00 0.00 H new ATOM 0 HD2 LYS A 69 9.386 16.882 3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 69 8.731 17.009 2.020 1.00 0.00 H new ATOM 0 HE2 LYS A 69 7.184 18.697 2.636 1.00 0.00 H new ATOM 0 HE3 LYS A 69 7.287 18.306 4.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 8.480 20.337 3.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 9.566 19.145 4.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.466 19.524 2.715 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -6.843 0.024 6.281 1.00 0.00 ZN HETATM 997 ZN ZN A 401 6.249 -0.879 6.909 1.00 0.00 ZN