USER MOD reduce.3.24.130724 H: found=0, std=0, add=651, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 653 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0174) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0376 USER MOD Single : A 34 THR OG1 : rot 128:sc= 1.25! USER MOD Single : A 39 ASN : amide:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 40 MET CE :methyl -165:sc= -1.25 (180deg=-1.45) USER MOD Single : A 41 MET CE :methyl 140:sc= -0.411 (180deg=-1.46) USER MOD Single : A 42 HIS : no HD1:sc= -0.0924 X(o=-0.092,f=-0.21) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -22:sc= -0.138 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -3.94! C(o=-6.4!,f=-3.9!) USER MOD Single : A 57 GLN : amide:sc=-0.00195 X(o=-0.002,f=0.31) USER MOD Single : A 59 MET CE :methyl -173:sc= -5! (180deg=-5.1!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -5.44! C(o=-5.4!,f=-12!) 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 72 SER OG : rot 180:sc= -0.0481 USER MOD Single : A 73 THR OG1 : rot 29:sc= -0.777 USER MOD Single : A 74 CYS SG : rot 73:sc= 1.14 USER MOD Single : A 75 GLN : amide:sc= -0.0478 K(o=-0.048,f=-1.6!) USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 ASN :FLIP amide:sc= 0.201 F(o=-0.36,f=0.2) USER MOD Single : A 84 GLN : amide:sc= -0.179 K(o=-0.18,f=-2.4!) USER MOD Single : A 85 SER OG : rot 74:sc= 1.17 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 ASN :FLIP amide:sc= -0.0548 F(o=-3.9!,f=-0.055) USER MOD Single : A 93 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.818 1.221 -10.749 1.00 0.00 N ATOM 60 CA GLY A 7 -7.828 0.723 -11.687 1.00 0.00 C ATOM 61 C GLY A 7 -6.410 0.908 -11.185 1.00 0.00 C ATOM 62 O GLY A 7 -6.181 1.042 -9.983 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.009 -0.336 -11.874 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.943 1.239 -12.640 1.00 0.00 H new ATOM 66 N ASP A 8 -5.454 0.914 -12.108 1.00 0.00 N ATOM 67 CA ASP A 8 -4.050 1.082 -11.753 1.00 0.00 C ATOM 68 C ASP A 8 -3.807 2.455 -11.132 1.00 0.00 C ATOM 69 O ASP A 8 -4.203 3.478 -11.689 1.00 0.00 O ATOM 70 CB ASP A 8 -3.165 0.904 -12.988 1.00 0.00 C ATOM 71 CG ASP A 8 -3.802 1.467 -14.243 1.00 0.00 C ATOM 72 OD1 ASP A 8 -4.462 2.523 -14.151 1.00 0.00 O ATOM 73 OD2 ASP A 8 -3.639 0.852 -15.317 1.00 0.00 O ATOM 0 H ASP A 8 -5.626 0.804 -13.107 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.793 0.319 -11.018 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.207 1.395 -12.819 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.958 -0.156 -13.133 1.00 0.00 H new ATOM 78 N VAL A 9 -3.155 2.467 -9.974 1.00 0.00 N ATOM 79 CA VAL A 9 -2.860 3.713 -9.277 1.00 0.00 C ATOM 80 C VAL A 9 -1.361 3.874 -9.050 1.00 0.00 C ATOM 81 O VAL A 9 -0.650 2.898 -8.811 1.00 0.00 O ATOM 82 CB VAL A 9 -3.583 3.782 -7.919 1.00 0.00 C ATOM 83 CG1 VAL A 9 -3.020 4.911 -7.070 1.00 0.00 C ATOM 84 CG2 VAL A 9 -5.081 3.953 -8.122 1.00 0.00 C ATOM 0 H VAL A 9 -2.821 1.628 -9.499 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.218 4.523 -9.913 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.415 2.844 -7.390 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.544 4.944 -6.115 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.958 4.740 -6.896 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.155 5.859 -7.590 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.577 4.000 -7.152 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.271 4.875 -8.671 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.470 3.107 -8.688 1.00 0.00 H new ATOM 94 N PHE A 10 -0.886 5.113 -9.126 1.00 0.00 N ATOM 95 CA PHE A 10 0.530 5.403 -8.930 1.00 0.00 C ATOM 96 C PHE A 10 0.727 6.408 -7.799 1.00 0.00 C ATOM 97 O PHE A 10 0.391 7.585 -7.935 1.00 0.00 O ATOM 98 CB PHE A 10 1.145 5.944 -10.222 1.00 0.00 C ATOM 99 CG PHE A 10 1.573 4.868 -11.179 1.00 0.00 C ATOM 100 CD1 PHE A 10 0.694 3.865 -11.552 1.00 0.00 C ATOM 101 CD2 PHE A 10 2.855 4.860 -11.704 1.00 0.00 C ATOM 102 CE1 PHE A 10 1.084 2.873 -12.432 1.00 0.00 C ATOM 103 CE2 PHE A 10 3.251 3.871 -12.585 1.00 0.00 C ATOM 104 CZ PHE A 10 2.365 2.876 -12.949 1.00 0.00 C ATOM 0 H PHE A 10 -1.461 5.932 -9.322 1.00 0.00 H new ATOM 0 HA PHE A 10 1.032 4.474 -8.659 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.421 6.592 -10.716 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.008 6.562 -9.973 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.309 3.858 -11.150 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.553 5.635 -11.422 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.388 2.097 -12.715 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.253 3.876 -12.988 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.673 2.102 -13.636 1.00 0.00 H new ATOM 114 N ILE A 11 1.275 5.936 -6.684 1.00 0.00 N ATOM 115 CA ILE A 11 1.518 6.792 -5.530 1.00 0.00 C ATOM 116 C ILE A 11 2.931 7.365 -5.559 1.00 0.00 C ATOM 117 O ILE A 11 3.910 6.633 -5.421 1.00 0.00 O ATOM 118 CB ILE A 11 1.312 6.029 -4.209 1.00 0.00 C ATOM 119 CG1 ILE A 11 -0.166 5.679 -4.022 1.00 0.00 C ATOM 120 CG2 ILE A 11 1.819 6.854 -3.036 1.00 0.00 C ATOM 121 CD1 ILE A 11 -1.081 6.883 -4.056 1.00 0.00 C ATOM 0 H ILE A 11 1.559 4.965 -6.556 1.00 0.00 H new ATOM 0 HA ILE A 11 0.797 7.607 -5.584 1.00 0.00 H new ATOM 0 HB ILE A 11 1.883 5.102 -4.249 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.468 4.981 -4.803 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.291 5.164 -3.069 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.666 6.301 -2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.882 7.057 -3.166 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.273 7.796 -2.991 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.113 6.560 -3.917 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.806 7.572 -3.257 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.985 7.386 -5.018 1.00 0.00 H new ATOM 133 N GLU A 12 3.028 8.679 -5.737 1.00 0.00 N ATOM 134 CA GLU A 12 4.322 9.349 -5.782 1.00 0.00 C ATOM 135 C GLU A 12 4.665 9.960 -4.426 1.00 0.00 C ATOM 136 O GLU A 12 3.940 10.814 -3.915 1.00 0.00 O ATOM 137 CB GLU A 12 4.320 10.437 -6.858 1.00 0.00 C ATOM 138 CG GLU A 12 4.607 9.911 -8.255 1.00 0.00 C ATOM 139 CD GLU A 12 5.089 10.996 -9.198 1.00 0.00 C ATOM 140 OE1 GLU A 12 6.232 11.469 -9.025 1.00 0.00 O ATOM 141 OE2 GLU A 12 4.324 11.371 -10.111 1.00 0.00 O ATOM 0 H GLU A 12 2.227 9.300 -5.852 1.00 0.00 H new ATOM 0 HA GLU A 12 5.080 8.605 -6.029 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.350 10.934 -6.858 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.065 11.191 -6.602 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.360 9.125 -8.196 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.703 9.457 -8.661 1.00 0.00 H new ATOM 148 N LYS A 13 5.777 9.517 -3.849 1.00 0.00 N ATOM 149 CA LYS A 13 6.219 10.019 -2.553 1.00 0.00 C ATOM 150 C LYS A 13 7.741 10.101 -2.492 1.00 0.00 C ATOM 151 O LYS A 13 8.425 9.853 -3.485 1.00 0.00 O ATOM 152 CB LYS A 13 5.701 9.117 -1.430 1.00 0.00 C ATOM 153 CG LYS A 13 6.454 7.804 -1.308 1.00 0.00 C ATOM 154 CD LYS A 13 6.369 7.241 0.101 1.00 0.00 C ATOM 155 CE LYS A 13 6.466 5.724 0.102 1.00 0.00 C ATOM 156 NZ LYS A 13 5.127 5.082 -0.012 1.00 0.00 N ATOM 0 H LYS A 13 6.389 8.811 -4.259 1.00 0.00 H new ATOM 0 HA LYS A 13 5.813 11.022 -2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.768 9.654 -0.484 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.646 8.906 -1.602 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.045 7.082 -2.015 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.499 7.957 -1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.171 7.658 0.710 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.429 7.547 0.560 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.096 5.400 -0.727 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.951 5.392 1.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.244 4.062 -0.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.595 5.231 0.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.606 5.504 -0.807 1.00 0.00 H new ATOM 170 N GLN A 14 8.264 10.448 -1.321 1.00 0.00 N ATOM 171 CA GLN A 14 9.705 10.562 -1.132 1.00 0.00 C ATOM 172 C GLN A 14 10.254 9.350 -0.386 1.00 0.00 C ATOM 173 O GLN A 14 9.561 8.746 0.434 1.00 0.00 O ATOM 174 CB GLN A 14 10.041 11.842 -0.365 1.00 0.00 C ATOM 175 CG GLN A 14 9.901 13.105 -1.199 1.00 0.00 C ATOM 176 CD GLN A 14 10.479 14.326 -0.511 1.00 0.00 C ATOM 177 OE1 GLN A 14 10.376 14.472 0.708 1.00 0.00 O ATOM 178 NE2 GLN A 14 11.090 15.211 -1.289 1.00 0.00 N ATOM 0 H GLN A 14 7.712 10.655 -0.489 1.00 0.00 H new ATOM 0 HA GLN A 14 10.172 10.603 -2.116 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.388 11.917 0.505 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.063 11.774 0.008 1.00 0.00 H new ATOM 0 HG2 GLN A 14 10.402 12.961 -2.156 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.847 13.279 -1.414 1.00 0.00 H new ATOM 0 HE21 GLN A 14 11.152 15.049 -2.294 1.00 0.00 H new ATOM 0 HE22 GLN A 14 11.498 16.053 -0.882 1.00 0.00 H new ATOM 187 N LYS A 15 11.502 8.997 -0.676 1.00 0.00 N ATOM 188 CA LYS A 15 12.145 7.857 -0.033 1.00 0.00 C ATOM 189 C LYS A 15 12.460 8.164 1.427 1.00 0.00 C ATOM 190 O LYS A 15 13.137 9.145 1.734 1.00 0.00 O ATOM 191 CB LYS A 15 13.429 7.484 -0.776 1.00 0.00 C ATOM 192 CG LYS A 15 13.184 6.853 -2.136 1.00 0.00 C ATOM 193 CD LYS A 15 14.433 6.887 -3.000 1.00 0.00 C ATOM 194 CE LYS A 15 14.118 6.546 -4.448 1.00 0.00 C ATOM 195 NZ LYS A 15 15.325 6.074 -5.182 1.00 0.00 N ATOM 0 H LYS A 15 12.089 9.485 -1.353 1.00 0.00 H new ATOM 0 HA LYS A 15 11.455 7.014 -0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 15 14.037 8.379 -0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 15 14.006 6.792 -0.162 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.859 5.821 -2.006 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.376 7.381 -2.642 1.00 0.00 H new ATOM 0 HD2 LYS A 15 14.886 7.877 -2.948 1.00 0.00 H new ATOM 0 HD3 LYS A 15 15.166 6.181 -2.610 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.349 5.775 -4.480 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.710 7.425 -4.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.069 5.852 -6.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 16.050 6.819 -5.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 15.700 5.221 -4.721 1.00 0.00 H new ATOM 209 N GLY A 16 11.967 7.316 2.325 1.00 0.00 N ATOM 210 CA GLY A 16 12.208 7.513 3.743 1.00 0.00 C ATOM 211 C GLY A 16 10.924 7.635 4.538 1.00 0.00 C ATOM 212 O GLY A 16 10.891 7.318 5.727 1.00 0.00 O ATOM 0 H GLY A 16 11.405 6.496 2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 16 12.792 6.677 4.129 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.806 8.413 3.885 1.00 0.00 H new ATOM 216 N GLU A 17 9.864 8.096 3.882 1.00 0.00 N ATOM 217 CA GLU A 17 8.572 8.261 4.538 1.00 0.00 C ATOM 218 C GLU A 17 7.660 7.073 4.248 1.00 0.00 C ATOM 219 O GLU A 17 7.896 6.309 3.311 1.00 0.00 O ATOM 220 CB GLU A 17 7.902 9.557 4.076 1.00 0.00 C ATOM 221 CG GLU A 17 7.301 9.469 2.684 1.00 0.00 C ATOM 222 CD GLU A 17 6.648 10.765 2.247 1.00 0.00 C ATOM 223 OE1 GLU A 17 5.484 11.003 2.634 1.00 0.00 O ATOM 224 OE2 GLU A 17 7.299 11.543 1.519 1.00 0.00 O ATOM 0 H GLU A 17 9.874 8.362 2.897 1.00 0.00 H new ATOM 0 HA GLU A 17 8.743 8.312 5.613 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.118 9.823 4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.636 10.362 4.095 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.082 9.202 1.972 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.562 8.669 2.662 1.00 0.00 H new ATOM 231 N ILE A 18 6.618 6.923 5.059 1.00 0.00 N ATOM 232 CA ILE A 18 5.670 5.829 4.890 1.00 0.00 C ATOM 233 C ILE A 18 4.540 6.222 3.944 1.00 0.00 C ATOM 234 O ILE A 18 4.467 7.363 3.487 1.00 0.00 O ATOM 235 CB ILE A 18 5.067 5.393 6.238 1.00 0.00 C ATOM 236 CG1 ILE A 18 4.456 6.595 6.961 1.00 0.00 C ATOM 237 CG2 ILE A 18 6.129 4.731 7.104 1.00 0.00 C ATOM 238 CD1 ILE A 18 3.284 6.236 7.847 1.00 0.00 C ATOM 0 H ILE A 18 6.409 7.545 5.840 1.00 0.00 H new ATOM 0 HA ILE A 18 6.225 4.994 4.463 1.00 0.00 H new ATOM 0 HB ILE A 18 4.277 4.667 6.048 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.225 7.074 7.567 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.131 7.327 6.221 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.687 4.428 8.054 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.522 3.854 6.591 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.939 5.436 7.289 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.902 7.137 8.327 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.497 5.784 7.244 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.608 5.528 8.610 1.00 0.00 H new ATOM 250 N LEU A 19 3.660 5.269 3.655 1.00 0.00 N ATOM 251 CA LEU A 19 2.531 5.516 2.765 1.00 0.00 C ATOM 252 C LEU A 19 1.448 6.327 3.469 1.00 0.00 C ATOM 253 O LEU A 19 0.364 6.537 2.928 1.00 0.00 O ATOM 254 CB LEU A 19 1.949 4.191 2.268 1.00 0.00 C ATOM 255 CG LEU A 19 0.882 4.293 1.178 1.00 0.00 C ATOM 256 CD1 LEU A 19 1.429 5.024 -0.038 1.00 0.00 C ATOM 257 CD2 LEU A 19 0.381 2.909 0.791 1.00 0.00 C ATOM 0 H LEU A 19 3.707 4.319 4.024 1.00 0.00 H new ATOM 0 HA LEU A 19 2.892 6.091 1.912 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.767 3.577 1.891 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.520 3.663 3.120 1.00 0.00 H new ATOM 0 HG LEU A 19 0.041 4.865 1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.655 5.087 -0.803 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.737 6.029 0.250 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.287 4.481 -0.434 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.378 3.001 0.014 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.213 2.312 0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.051 2.421 1.665 1.00 0.00 H new ATOM 269 N GLY A 20 1.752 6.784 4.681 1.00 0.00 N ATOM 270 CA GLY A 20 0.796 7.569 5.439 1.00 0.00 C ATOM 271 C GLY A 20 -0.636 7.135 5.193 1.00 0.00 C ATOM 272 O GLY A 20 -1.509 7.965 4.939 1.00 0.00 O ATOM 0 H GLY A 20 2.643 6.624 5.151 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.021 7.482 6.502 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.904 8.621 5.175 1.00 0.00 H new ATOM 276 N VAL A 21 -0.877 5.830 5.266 1.00 0.00 N ATOM 277 CA VAL A 21 -2.213 5.286 5.049 1.00 0.00 C ATOM 278 C VAL A 21 -2.400 3.973 5.800 1.00 0.00 C ATOM 279 O VAL A 21 -1.511 3.122 5.816 1.00 0.00 O ATOM 280 CB VAL A 21 -2.487 5.053 3.552 1.00 0.00 C ATOM 281 CG1 VAL A 21 -1.868 3.741 3.094 1.00 0.00 C ATOM 282 CG2 VAL A 21 -3.983 5.071 3.275 1.00 0.00 C ATOM 0 H VAL A 21 -0.165 5.130 5.474 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.921 6.022 5.430 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.026 5.862 2.986 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.072 3.593 2.033 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.790 3.771 3.256 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.298 2.917 3.664 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.158 4.905 2.212 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.469 4.283 3.850 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.395 6.038 3.564 1.00 0.00 H new ATOM 292 N VAL A 22 -3.564 3.814 6.422 1.00 0.00 N ATOM 293 CA VAL A 22 -3.870 2.603 7.174 1.00 0.00 C ATOM 294 C VAL A 22 -4.770 1.670 6.371 1.00 0.00 C ATOM 295 O VAL A 22 -5.676 2.119 5.667 1.00 0.00 O ATOM 296 CB VAL A 22 -4.555 2.932 8.513 1.00 0.00 C ATOM 297 CG1 VAL A 22 -4.816 1.661 9.307 1.00 0.00 C ATOM 298 CG2 VAL A 22 -3.710 3.908 9.318 1.00 0.00 C ATOM 0 H VAL A 22 -4.311 4.509 6.420 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.921 2.106 7.373 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.515 3.404 8.303 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.301 1.914 10.250 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.464 1.000 8.732 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.871 1.157 9.509 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.209 4.129 10.261 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.735 3.465 9.519 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.580 4.830 8.751 1.00 0.00 H new ATOM 308 N ILE A 23 -4.516 0.371 6.483 1.00 0.00 N ATOM 309 CA ILE A 23 -5.305 -0.626 5.768 1.00 0.00 C ATOM 310 C ILE A 23 -5.927 -1.629 6.733 1.00 0.00 C ATOM 311 O ILE A 23 -5.405 -1.866 7.822 1.00 0.00 O ATOM 312 CB ILE A 23 -4.451 -1.385 4.736 1.00 0.00 C ATOM 313 CG1 ILE A 23 -3.296 -2.110 5.432 1.00 0.00 C ATOM 314 CG2 ILE A 23 -3.922 -0.428 3.679 1.00 0.00 C ATOM 315 CD1 ILE A 23 -2.880 -3.388 4.737 1.00 0.00 C ATOM 0 H ILE A 23 -3.771 -0.016 7.062 1.00 0.00 H new ATOM 0 HA ILE A 23 -6.097 -0.088 5.247 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.078 -2.128 4.244 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.438 -1.440 5.488 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.587 -2.341 6.457 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.320 -0.980 2.957 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.759 0.047 3.167 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.307 0.336 4.155 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.058 -3.849 5.284 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.725 -4.076 4.705 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.558 -3.161 3.721 1.00 0.00 H new ATOM 327 N VAL A 24 -7.047 -2.217 6.325 1.00 0.00 N ATOM 328 CA VAL A 24 -7.741 -3.198 7.152 1.00 0.00 C ATOM 329 C VAL A 24 -8.369 -4.292 6.297 1.00 0.00 C ATOM 330 O VAL A 24 -8.495 -4.147 5.081 1.00 0.00 O ATOM 331 CB VAL A 24 -8.838 -2.536 8.006 1.00 0.00 C ATOM 332 CG1 VAL A 24 -8.220 -1.710 9.124 1.00 0.00 C ATOM 333 CG2 VAL A 24 -9.745 -1.678 7.137 1.00 0.00 C ATOM 0 H VAL A 24 -7.493 -2.031 5.427 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.995 -3.640 7.812 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.444 -3.321 8.459 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -9.011 -1.250 9.716 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.617 -2.355 9.763 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.589 -0.932 8.695 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -10.514 -1.218 7.757 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.155 -0.899 6.653 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.216 -2.301 6.377 1.00 0.00 H new ATOM 343 N GLU A 25 -8.761 -5.387 6.940 1.00 0.00 N ATOM 344 CA GLU A 25 -9.376 -6.507 6.237 1.00 0.00 C ATOM 345 C GLU A 25 -10.540 -6.032 5.371 1.00 0.00 C ATOM 346 O GLU A 25 -11.373 -5.240 5.811 1.00 0.00 O ATOM 347 CB GLU A 25 -9.865 -7.558 7.236 1.00 0.00 C ATOM 348 CG GLU A 25 -8.744 -8.363 7.870 1.00 0.00 C ATOM 349 CD GLU A 25 -9.226 -9.237 9.012 1.00 0.00 C ATOM 350 OE1 GLU A 25 -10.338 -9.795 8.902 1.00 0.00 O ATOM 351 OE2 GLU A 25 -8.493 -9.362 10.015 1.00 0.00 O ATOM 0 H GLU A 25 -8.664 -5.523 7.946 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.622 -6.955 5.589 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -10.435 -7.062 8.022 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -10.548 -8.239 6.729 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.277 -8.990 7.110 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.976 -7.682 8.238 1.00 0.00 H new ATOM 358 N SER A 26 -10.589 -6.522 4.137 1.00 0.00 N ATOM 359 CA SER A 26 -11.647 -6.146 3.206 1.00 0.00 C ATOM 360 C SER A 26 -12.933 -6.909 3.508 1.00 0.00 C ATOM 361 O SER A 26 -13.588 -7.426 2.604 1.00 0.00 O ATOM 362 CB SER A 26 -11.207 -6.414 1.766 1.00 0.00 C ATOM 363 OG SER A 26 -11.819 -5.504 0.868 1.00 0.00 O ATOM 0 H SER A 26 -9.908 -7.180 3.758 1.00 0.00 H new ATOM 0 HA SER A 26 -11.841 -5.080 3.326 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.123 -6.329 1.692 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.467 -7.435 1.487 1.00 0.00 H new ATOM 0 HG SER A 26 -11.520 -5.695 -0.046 1.00 0.00 H new ATOM 437 N LEU A 32 -12.902 -10.241 -4.073 1.00 0.00 N ATOM 438 CA LEU A 32 -11.539 -10.562 -3.665 1.00 0.00 C ATOM 439 C LEU A 32 -11.157 -9.806 -2.397 1.00 0.00 C ATOM 440 O LEU A 32 -10.760 -8.641 -2.435 1.00 0.00 O ATOM 441 CB LEU A 32 -10.557 -10.224 -4.789 1.00 0.00 C ATOM 442 CG LEU A 32 -10.577 -11.157 -6.000 1.00 0.00 C ATOM 443 CD1 LEU A 32 -10.059 -12.536 -5.620 1.00 0.00 C ATOM 444 CD2 LEU A 32 -11.982 -11.253 -6.577 1.00 0.00 C ATOM 0 HA LEU A 32 -11.491 -11.631 -3.457 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -10.764 -9.211 -5.133 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.549 -10.220 -4.375 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.920 -10.743 -6.765 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.081 -13.186 -6.494 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.035 -12.452 -5.255 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.690 -12.959 -4.838 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.977 -11.921 -7.438 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.661 -11.643 -5.819 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.316 -10.263 -6.888 1.00 0.00 H new ATOM 456 N PRO A 33 -11.277 -10.482 -1.245 1.00 0.00 N ATOM 457 CA PRO A 33 -10.947 -9.895 0.057 1.00 0.00 C ATOM 458 C PRO A 33 -9.448 -9.673 0.229 1.00 0.00 C ATOM 459 O PRO A 33 -8.745 -10.519 0.783 1.00 0.00 O ATOM 460 CB PRO A 33 -11.452 -10.939 1.056 1.00 0.00 C ATOM 461 CG PRO A 33 -11.430 -12.225 0.303 1.00 0.00 C ATOM 462 CD PRO A 33 -11.744 -11.874 -1.125 1.00 0.00 C ATOM 0 HA PRO A 33 -11.397 -8.910 0.186 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.813 -10.985 1.938 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -12.457 -10.701 1.404 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.455 -12.706 0.381 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.164 -12.924 0.703 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.228 -12.533 -1.823 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.810 -11.960 -1.335 1.00 0.00 H new ATOM 470 N THR A 34 -8.965 -8.530 -0.247 1.00 0.00 N ATOM 471 CA THR A 34 -7.549 -8.198 -0.146 1.00 0.00 C ATOM 472 C THR A 34 -7.291 -7.241 1.012 1.00 0.00 C ATOM 473 O THR A 34 -6.807 -7.646 2.070 1.00 0.00 O ATOM 474 CB THR A 34 -7.027 -7.563 -1.448 1.00 0.00 C ATOM 475 OG1 THR A 34 -7.706 -6.328 -1.698 1.00 0.00 O ATOM 476 CG2 THR A 34 -7.226 -8.504 -2.626 1.00 0.00 C ATOM 0 H THR A 34 -9.533 -7.818 -0.706 1.00 0.00 H new ATOM 0 HA THR A 34 -7.017 -9.132 0.032 1.00 0.00 H new ATOM 0 HB THR A 34 -5.960 -7.373 -1.331 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.048 -5.619 -1.857 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.850 -8.034 -3.535 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.683 -9.432 -2.446 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.288 -8.721 -2.743 1.00 0.00 H new ATOM 484 N VAL A 35 -7.617 -5.969 0.807 1.00 0.00 N ATOM 485 CA VAL A 35 -7.421 -4.953 1.835 1.00 0.00 C ATOM 486 C VAL A 35 -7.945 -3.597 1.375 1.00 0.00 C ATOM 487 O VAL A 35 -7.855 -3.254 0.196 1.00 0.00 O ATOM 488 CB VAL A 35 -5.934 -4.816 2.213 1.00 0.00 C ATOM 489 CG1 VAL A 35 -5.586 -5.754 3.359 1.00 0.00 C ATOM 490 CG2 VAL A 35 -5.051 -5.087 1.004 1.00 0.00 C ATOM 0 H VAL A 35 -8.018 -5.617 -0.062 1.00 0.00 H new ATOM 0 HA VAL A 35 -7.982 -5.277 2.711 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.753 -3.794 2.545 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.532 -5.643 3.612 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.196 -5.508 4.228 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.781 -6.783 3.059 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.004 -4.986 1.288 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.232 -6.098 0.640 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -5.284 -4.371 0.216 1.00 0.00 H new ATOM 500 N ILE A 36 -8.490 -2.831 2.313 1.00 0.00 N ATOM 501 CA ILE A 36 -9.026 -1.511 2.004 1.00 0.00 C ATOM 502 C ILE A 36 -8.486 -0.459 2.966 1.00 0.00 C ATOM 503 O ILE A 36 -8.063 -0.779 4.077 1.00 0.00 O ATOM 504 CB ILE A 36 -10.565 -1.501 2.061 1.00 0.00 C ATOM 505 CG1 ILE A 36 -11.054 -2.185 3.340 1.00 0.00 C ATOM 506 CG2 ILE A 36 -11.146 -2.186 0.833 1.00 0.00 C ATOM 507 CD1 ILE A 36 -12.552 -2.105 3.533 1.00 0.00 C ATOM 0 H ILE A 36 -8.572 -3.101 3.293 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.706 -1.270 0.990 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.906 -0.466 2.071 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -10.754 -3.233 3.320 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.560 -1.729 4.198 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -12.234 -2.171 0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -10.821 -1.660 -0.065 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.799 -3.219 0.794 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.827 -2.610 4.459 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -12.857 -1.060 3.586 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -13.053 -2.587 2.694 1.00 0.00 H new ATOM 519 N ILE A 37 -8.505 0.797 2.533 1.00 0.00 N ATOM 520 CA ILE A 37 -8.020 1.897 3.357 1.00 0.00 C ATOM 521 C ILE A 37 -8.966 2.169 4.522 1.00 0.00 C ATOM 522 O ILE A 37 -10.162 2.381 4.328 1.00 0.00 O ATOM 523 CB ILE A 37 -7.854 3.187 2.533 1.00 0.00 C ATOM 524 CG1 ILE A 37 -7.196 2.878 1.187 1.00 0.00 C ATOM 525 CG2 ILE A 37 -7.034 4.208 3.308 1.00 0.00 C ATOM 526 CD1 ILE A 37 -8.187 2.562 0.089 1.00 0.00 C ATOM 0 H ILE A 37 -8.851 1.078 1.616 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.047 1.596 3.745 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.841 3.610 2.344 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.590 3.731 0.884 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.519 2.033 1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -6.925 5.115 2.713 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.540 4.447 4.243 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.049 3.795 3.524 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.650 2.353 -0.836 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.777 1.690 0.371 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.849 3.415 -0.060 1.00 0.00 H new ATOM 538 N ALA A 38 -8.420 2.162 5.734 1.00 0.00 N ATOM 539 CA ALA A 38 -9.214 2.412 6.931 1.00 0.00 C ATOM 540 C ALA A 38 -9.069 3.858 7.394 1.00 0.00 C ATOM 541 O ALA A 38 -9.925 4.381 8.105 1.00 0.00 O ATOM 542 CB ALA A 38 -8.807 1.457 8.043 1.00 0.00 C ATOM 0 H ALA A 38 -7.431 1.986 5.913 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.262 2.240 6.684 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.408 1.655 8.931 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.968 0.429 7.717 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.753 1.601 8.279 1.00 0.00 H new ATOM 548 N ASN A 39 -7.978 4.499 6.985 1.00 0.00 N ATOM 549 CA ASN A 39 -7.720 5.885 7.359 1.00 0.00 C ATOM 550 C ASN A 39 -6.528 6.444 6.589 1.00 0.00 C ATOM 551 O ASN A 39 -5.656 5.696 6.147 1.00 0.00 O ATOM 552 CB ASN A 39 -7.463 5.989 8.864 1.00 0.00 C ATOM 553 CG ASN A 39 -7.880 7.333 9.430 1.00 0.00 C ATOM 554 OD1 ASN A 39 -8.988 7.484 9.947 1.00 0.00 O ATOM 555 ND2 ASN A 39 -6.993 8.316 9.335 1.00 0.00 N ATOM 0 H ASN A 39 -7.259 4.081 6.395 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.602 6.474 7.105 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.007 5.197 9.378 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.403 5.828 9.061 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -7.217 9.242 9.698 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.087 8.145 8.899 1.00 0.00 H new ATOM 562 N MET A 40 -6.499 7.763 6.431 1.00 0.00 N ATOM 563 CA MET A 40 -5.413 8.423 5.716 1.00 0.00 C ATOM 564 C MET A 40 -4.745 9.477 6.592 1.00 0.00 C ATOM 565 O MET A 40 -5.419 10.228 7.298 1.00 0.00 O ATOM 566 CB MET A 40 -5.937 9.068 4.432 1.00 0.00 C ATOM 567 CG MET A 40 -5.942 8.128 3.237 1.00 0.00 C ATOM 568 SD MET A 40 -6.236 8.986 1.679 1.00 0.00 S ATOM 569 CE MET A 40 -7.857 8.358 1.247 1.00 0.00 C ATOM 0 H MET A 40 -7.215 8.396 6.788 1.00 0.00 H new ATOM 0 HA MET A 40 -4.671 7.668 5.458 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.951 9.429 4.604 1.00 0.00 H new ATOM 0 HB3 MET A 40 -5.325 9.938 4.196 1.00 0.00 H new ATOM 0 HG2 MET A 40 -4.986 7.607 3.186 1.00 0.00 H new ATOM 0 HG3 MET A 40 -6.711 7.369 3.380 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.065 8.577 0.200 1.00 0.00 H new ATOM 0 HE2 MET A 40 -7.883 7.280 1.404 1.00 0.00 H new ATOM 0 HE3 MET A 40 -8.611 8.834 1.874 1.00 0.00 H new ATOM 579 N MET A 41 -3.418 9.528 6.543 1.00 0.00 N ATOM 580 CA MET A 41 -2.661 10.491 7.333 1.00 0.00 C ATOM 581 C MET A 41 -3.075 11.919 6.991 1.00 0.00 C ATOM 582 O MET A 41 -3.650 12.173 5.933 1.00 0.00 O ATOM 583 CB MET A 41 -1.160 10.312 7.094 1.00 0.00 C ATOM 584 CG MET A 41 -0.303 10.716 8.283 1.00 0.00 C ATOM 585 SD MET A 41 -0.504 9.610 9.692 1.00 0.00 S ATOM 586 CE MET A 41 0.644 8.303 9.263 1.00 0.00 C ATOM 0 H MET A 41 -2.845 8.914 5.964 1.00 0.00 H new ATOM 0 HA MET A 41 -2.878 10.310 8.386 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.961 9.268 6.851 1.00 0.00 H new ATOM 0 HB3 MET A 41 -0.865 10.903 6.227 1.00 0.00 H new ATOM 0 HG2 MET A 41 0.745 10.729 7.983 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.561 11.731 8.584 1.00 0.00 H new ATOM 0 HE1 MET A 41 1.173 7.975 10.158 1.00 0.00 H new ATOM 0 HE2 MET A 41 0.096 7.463 8.837 1.00 0.00 H new ATOM 0 HE3 MET A 41 1.363 8.675 8.533 1.00 0.00 H new ATOM 596 N HIS A 42 -2.778 12.849 7.894 1.00 0.00 N ATOM 597 CA HIS A 42 -3.120 14.252 7.688 1.00 0.00 C ATOM 598 C HIS A 42 -1.989 14.987 6.975 1.00 0.00 C ATOM 599 O HIS A 42 -1.663 16.124 7.314 1.00 0.00 O ATOM 600 CB HIS A 42 -3.420 14.928 9.026 1.00 0.00 C ATOM 601 CG HIS A 42 -4.399 16.056 8.921 1.00 0.00 C ATOM 602 ND1 HIS A 42 -5.606 15.946 8.262 1.00 0.00 N ATOM 603 CD2 HIS A 42 -4.346 17.322 9.397 1.00 0.00 C ATOM 604 CE1 HIS A 42 -6.251 17.097 8.336 1.00 0.00 C ATOM 605 NE2 HIS A 42 -5.509 17.948 9.020 1.00 0.00 N ATOM 0 H HIS A 42 -2.301 12.656 8.775 1.00 0.00 H new ATOM 0 HA HIS A 42 -4.010 14.295 7.061 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.809 14.184 9.721 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -2.489 15.304 9.450 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -3.539 17.759 9.967 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -7.221 17.306 7.909 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -5.759 18.914 9.234 1.00 0.00 H new ATOM 614 N GLY A 43 -1.393 14.329 5.985 1.00 0.00 N ATOM 615 CA GLY A 43 -0.304 14.935 5.241 1.00 0.00 C ATOM 616 C GLY A 43 0.661 13.907 4.685 1.00 0.00 C ATOM 617 O GLY A 43 1.862 14.157 4.596 1.00 0.00 O ATOM 0 H GLY A 43 -1.645 13.387 5.685 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.713 15.526 4.421 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.237 15.623 5.891 1.00 0.00 H new ATOM 621 N GLY A 44 0.135 12.745 4.310 1.00 0.00 N ATOM 622 CA GLY A 44 0.972 11.692 3.766 1.00 0.00 C ATOM 623 C GLY A 44 0.909 11.625 2.253 1.00 0.00 C ATOM 624 O GLY A 44 0.238 12.426 1.602 1.00 0.00 O ATOM 0 H GLY A 44 -0.857 12.514 4.373 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.004 11.855 4.077 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.662 10.734 4.182 1.00 0.00 H new ATOM 628 N PRO A 45 1.622 10.650 1.670 1.00 0.00 N ATOM 629 CA PRO A 45 1.662 10.458 0.217 1.00 0.00 C ATOM 630 C PRO A 45 0.334 9.953 -0.337 1.00 0.00 C ATOM 631 O PRO A 45 -0.020 10.236 -1.481 1.00 0.00 O ATOM 632 CB PRO A 45 2.756 9.405 0.028 1.00 0.00 C ATOM 633 CG PRO A 45 2.790 8.658 1.316 1.00 0.00 C ATOM 634 CD PRO A 45 2.445 9.659 2.384 1.00 0.00 C ATOM 0 HA PRO A 45 1.854 11.391 -0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 45 2.528 8.743 -0.807 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.719 9.869 -0.186 1.00 0.00 H new ATOM 0 HG2 PRO A 45 2.077 7.834 1.308 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.775 8.225 1.490 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.896 9.198 3.205 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.338 10.113 2.813 1.00 0.00 H new ATOM 642 N ALA A 46 -0.397 9.204 0.482 1.00 0.00 N ATOM 643 CA ALA A 46 -1.687 8.661 0.074 1.00 0.00 C ATOM 644 C ALA A 46 -2.765 9.740 0.085 1.00 0.00 C ATOM 645 O ALA A 46 -3.507 9.898 -0.883 1.00 0.00 O ATOM 646 CB ALA A 46 -2.084 7.506 0.981 1.00 0.00 C ATOM 0 H ALA A 46 -0.118 8.959 1.432 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.591 8.291 -0.947 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.049 7.110 0.665 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.332 6.720 0.919 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.156 7.859 2.010 1.00 0.00 H new ATOM 652 N GLU A 47 -2.844 10.479 1.187 1.00 0.00 N ATOM 653 CA GLU A 47 -3.833 11.542 1.324 1.00 0.00 C ATOM 654 C GLU A 47 -3.621 12.621 0.266 1.00 0.00 C ATOM 655 O GLU A 47 -4.573 13.258 -0.188 1.00 0.00 O ATOM 656 CB GLU A 47 -3.760 12.160 2.721 1.00 0.00 C ATOM 657 CG GLU A 47 -4.589 13.425 2.871 1.00 0.00 C ATOM 658 CD GLU A 47 -6.000 13.145 3.351 1.00 0.00 C ATOM 659 OE1 GLU A 47 -6.787 12.566 2.574 1.00 0.00 O ATOM 660 OE2 GLU A 47 -6.316 13.506 4.504 1.00 0.00 O ATOM 0 H GLU A 47 -2.236 10.361 1.997 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.821 11.105 1.180 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.098 11.426 3.452 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.720 12.387 2.955 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.097 14.096 3.575 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.631 13.943 1.913 1.00 0.00 H new ATOM 667 N LYS A 48 -2.367 12.822 -0.122 1.00 0.00 N ATOM 668 CA LYS A 48 -2.027 13.823 -1.127 1.00 0.00 C ATOM 669 C LYS A 48 -2.210 13.265 -2.534 1.00 0.00 C ATOM 670 O LYS A 48 -2.606 13.985 -3.451 1.00 0.00 O ATOM 671 CB LYS A 48 -0.584 14.297 -0.937 1.00 0.00 C ATOM 672 CG LYS A 48 -0.449 15.466 0.023 1.00 0.00 C ATOM 673 CD LYS A 48 0.997 15.917 0.151 1.00 0.00 C ATOM 674 CE LYS A 48 1.781 15.016 1.092 1.00 0.00 C ATOM 675 NZ LYS A 48 3.177 15.495 1.285 1.00 0.00 N ATOM 0 H LYS A 48 -1.568 12.305 0.244 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.700 14.671 -1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.017 13.465 -0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.174 14.584 -1.905 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.061 16.298 -0.326 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.830 15.179 1.003 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.468 15.916 -0.832 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.028 16.943 0.518 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.276 14.972 2.057 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.797 14.002 0.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.678 14.854 1.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.668 15.513 0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.163 16.453 1.689 1.00 0.00 H new ATOM 689 N SER A 49 -1.919 11.979 -2.698 1.00 0.00 N ATOM 690 CA SER A 49 -2.049 11.325 -3.995 1.00 0.00 C ATOM 691 C SER A 49 -3.480 11.428 -4.514 1.00 0.00 C ATOM 692 O SER A 49 -3.708 11.572 -5.715 1.00 0.00 O ATOM 693 CB SER A 49 -1.636 9.855 -3.893 1.00 0.00 C ATOM 694 OG SER A 49 -2.451 9.160 -2.965 1.00 0.00 O ATOM 0 H SER A 49 -1.592 11.369 -1.949 1.00 0.00 H new ATOM 0 HA SER A 49 -1.388 11.832 -4.698 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.712 9.384 -4.873 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.592 9.788 -3.587 1.00 0.00 H new ATOM 0 HG SER A 49 -2.859 9.800 -2.345 1.00 0.00 H new ATOM 700 N GLY A 50 -4.442 11.352 -3.600 1.00 0.00 N ATOM 701 CA GLY A 50 -5.839 11.438 -3.983 1.00 0.00 C ATOM 702 C GLY A 50 -6.239 10.352 -4.962 1.00 0.00 C ATOM 703 O GLY A 50 -7.312 10.412 -5.564 1.00 0.00 O ATOM 0 H GLY A 50 -4.279 11.232 -2.600 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -6.462 11.367 -3.092 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -6.031 12.414 -4.429 1.00 0.00 H new ATOM 707 N LYS A 51 -5.376 9.355 -5.123 1.00 0.00 N ATOM 708 CA LYS A 51 -5.643 8.250 -6.036 1.00 0.00 C ATOM 709 C LYS A 51 -6.632 7.264 -5.421 1.00 0.00 C ATOM 710 O LYS A 51 -7.421 6.637 -6.129 1.00 0.00 O ATOM 711 CB LYS A 51 -4.342 7.528 -6.392 1.00 0.00 C ATOM 712 CG LYS A 51 -3.256 8.454 -6.913 1.00 0.00 C ATOM 713 CD LYS A 51 -3.312 8.582 -8.426 1.00 0.00 C ATOM 714 CE LYS A 51 -4.179 9.756 -8.855 1.00 0.00 C ATOM 715 NZ LYS A 51 -4.377 9.789 -10.330 1.00 0.00 N ATOM 0 H LYS A 51 -4.484 9.289 -4.632 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.083 8.661 -6.945 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.971 7.008 -5.509 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.552 6.768 -7.145 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.367 9.439 -6.459 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.279 8.074 -6.615 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.303 8.711 -8.819 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.706 7.661 -8.856 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.148 9.692 -8.360 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.716 10.688 -8.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.973 10.603 -10.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.454 9.876 -10.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.842 8.911 -10.638 1.00 0.00 H new ATOM 729 N LEU A 52 -6.585 7.132 -4.100 1.00 0.00 N ATOM 730 CA LEU A 52 -7.478 6.223 -3.389 1.00 0.00 C ATOM 731 C LEU A 52 -8.449 6.997 -2.503 1.00 0.00 C ATOM 732 O LEU A 52 -8.406 8.225 -2.443 1.00 0.00 O ATOM 733 CB LEU A 52 -6.668 5.240 -2.542 1.00 0.00 C ATOM 734 CG LEU A 52 -5.383 5.789 -1.922 1.00 0.00 C ATOM 735 CD1 LEU A 52 -4.351 6.080 -3.000 1.00 0.00 C ATOM 736 CD2 LEU A 52 -5.676 7.042 -1.109 1.00 0.00 C ATOM 0 H LEU A 52 -5.938 7.643 -3.499 1.00 0.00 H new ATOM 0 HA LEU A 52 -8.054 5.666 -4.128 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -7.306 4.871 -1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.410 4.382 -3.164 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.974 5.033 -1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.443 6.470 -2.539 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.119 5.161 -3.539 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.750 6.818 -3.696 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.750 7.419 -0.675 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -6.109 7.803 -1.758 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.379 6.802 -0.311 1.00 0.00 H new ATOM 748 N ASN A 53 -9.322 6.268 -1.815 1.00 0.00 N ATOM 749 CA ASN A 53 -10.303 6.886 -0.929 1.00 0.00 C ATOM 750 C ASN A 53 -10.736 5.914 0.164 1.00 0.00 C ATOM 751 O ASN A 53 -10.738 4.699 -0.036 1.00 0.00 O ATOM 752 CB ASN A 53 -11.522 7.348 -1.729 1.00 0.00 C ATOM 753 CG ASN A 53 -11.169 7.727 -3.154 1.00 0.00 C ATOM 754 OD1 ASN A 53 -10.629 6.773 -3.904 1.00 0.00 O flip ATOM 755 ND2 ASN A 53 -11.380 8.865 -3.576 1.00 0.00 N flip ATOM 0 H ASN A 53 -9.370 5.250 -1.854 1.00 0.00 H new ATOM 0 HA ASN A 53 -9.837 7.751 -0.457 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -12.267 6.553 -1.742 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -11.977 8.204 -1.231 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -11.797 9.567 -2.964 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -11.138 9.106 -4.537 1.00 0.00 H new ATOM 762 N ILE A 54 -11.104 6.458 1.319 1.00 0.00 N ATOM 763 CA ILE A 54 -11.541 5.639 2.443 1.00 0.00 C ATOM 764 C ILE A 54 -12.578 4.611 2.004 1.00 0.00 C ATOM 765 O ILE A 54 -13.730 4.950 1.737 1.00 0.00 O ATOM 766 CB ILE A 54 -12.138 6.503 3.570 1.00 0.00 C ATOM 767 CG1 ILE A 54 -11.131 7.566 4.015 1.00 0.00 C ATOM 768 CG2 ILE A 54 -12.548 5.630 4.746 1.00 0.00 C ATOM 769 CD1 ILE A 54 -9.891 6.990 4.664 1.00 0.00 C ATOM 0 H ILE A 54 -11.108 7.462 1.501 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.658 5.123 2.820 1.00 0.00 H new ATOM 0 HB ILE A 54 -13.026 7.007 3.189 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.836 8.160 3.150 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.617 8.244 4.717 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -12.968 6.255 5.534 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -13.295 4.907 4.419 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.675 5.101 5.129 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -9.222 7.800 4.954 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -10.175 6.420 5.548 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -9.382 6.334 3.958 1.00 0.00 H new ATOM 781 N GLY A 55 -12.160 3.350 1.933 1.00 0.00 N ATOM 782 CA GLY A 55 -13.065 2.291 1.528 1.00 0.00 C ATOM 783 C GLY A 55 -12.533 1.492 0.354 1.00 0.00 C ATOM 784 O GLY A 55 -12.808 0.298 0.232 1.00 0.00 O ATOM 0 H GLY A 55 -11.211 3.044 2.149 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.237 1.622 2.371 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.030 2.723 1.262 1.00 0.00 H new ATOM 788 N ASP A 56 -11.772 2.151 -0.511 1.00 0.00 N ATOM 789 CA ASP A 56 -11.200 1.495 -1.682 1.00 0.00 C ATOM 790 C ASP A 56 -10.349 0.297 -1.272 1.00 0.00 C ATOM 791 O ASP A 56 -9.767 0.280 -0.188 1.00 0.00 O ATOM 792 CB ASP A 56 -10.357 2.484 -2.487 1.00 0.00 C ATOM 793 CG ASP A 56 -11.163 3.197 -3.555 1.00 0.00 C ATOM 794 OD1 ASP A 56 -12.310 3.595 -3.266 1.00 0.00 O ATOM 795 OD2 ASP A 56 -10.646 3.356 -4.681 1.00 0.00 O ATOM 0 H ASP A 56 -11.536 3.140 -0.424 1.00 0.00 H new ATOM 0 HA ASP A 56 -12.020 1.139 -2.305 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.923 3.221 -1.811 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.528 1.953 -2.955 1.00 0.00 H new ATOM 800 N GLN A 57 -10.282 -0.702 -2.146 1.00 0.00 N ATOM 801 CA GLN A 57 -9.503 -1.904 -1.873 1.00 0.00 C ATOM 802 C GLN A 57 -8.336 -2.028 -2.847 1.00 0.00 C ATOM 803 O GLN A 57 -8.401 -1.539 -3.975 1.00 0.00 O ATOM 804 CB GLN A 57 -10.393 -3.145 -1.964 1.00 0.00 C ATOM 805 CG GLN A 57 -10.423 -3.772 -3.348 1.00 0.00 C ATOM 806 CD GLN A 57 -11.631 -4.663 -3.559 1.00 0.00 C ATOM 807 OE1 GLN A 57 -12.740 -4.180 -3.789 1.00 0.00 O ATOM 808 NE2 GLN A 57 -11.422 -5.972 -3.482 1.00 0.00 N ATOM 0 H GLN A 57 -10.757 -0.703 -3.048 1.00 0.00 H new ATOM 0 HA GLN A 57 -9.103 -1.826 -0.862 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -10.043 -3.886 -1.246 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -11.409 -2.876 -1.674 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -10.422 -2.983 -4.100 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -9.515 -4.356 -3.498 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -10.486 -6.329 -3.289 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -12.197 -6.621 -3.616 1.00 0.00 H new ATOM 817 N ILE A 58 -7.269 -2.686 -2.403 1.00 0.00 N ATOM 818 CA ILE A 58 -6.088 -2.875 -3.235 1.00 0.00 C ATOM 819 C ILE A 58 -6.011 -4.303 -3.763 1.00 0.00 C ATOM 820 O ILE A 58 -5.840 -5.250 -2.997 1.00 0.00 O ATOM 821 CB ILE A 58 -4.796 -2.555 -2.460 1.00 0.00 C ATOM 822 CG1 ILE A 58 -4.962 -1.260 -1.661 1.00 0.00 C ATOM 823 CG2 ILE A 58 -3.618 -2.446 -3.417 1.00 0.00 C ATOM 824 CD1 ILE A 58 -3.758 -0.916 -0.812 1.00 0.00 C ATOM 0 H ILE A 58 -7.199 -3.097 -1.472 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.179 -2.185 -4.074 1.00 0.00 H new ATOM 0 HB ILE A 58 -4.598 -3.368 -1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -5.156 -0.439 -2.351 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -5.837 -1.349 -1.017 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -2.712 -2.220 -2.855 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.490 -3.391 -3.946 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -3.807 -1.650 -4.137 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -3.946 0.013 -0.274 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.575 -1.719 -0.098 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.884 -0.794 -1.452 1.00 0.00 H new ATOM 836 N MET A 59 -6.135 -4.450 -5.078 1.00 0.00 N ATOM 837 CA MET A 59 -6.076 -5.763 -5.709 1.00 0.00 C ATOM 838 C MET A 59 -4.673 -6.353 -5.606 1.00 0.00 C ATOM 839 O MET A 59 -4.506 -7.525 -5.268 1.00 0.00 O ATOM 840 CB MET A 59 -6.494 -5.666 -7.178 1.00 0.00 C ATOM 841 CG MET A 59 -7.989 -5.829 -7.396 1.00 0.00 C ATOM 842 SD MET A 59 -8.461 -7.537 -7.731 1.00 0.00 S ATOM 843 CE MET A 59 -8.446 -8.222 -6.077 1.00 0.00 C ATOM 0 H MET A 59 -6.277 -3.676 -5.727 1.00 0.00 H new ATOM 0 HA MET A 59 -6.768 -6.422 -5.184 1.00 0.00 H new ATOM 0 HB2 MET A 59 -6.181 -4.700 -7.573 1.00 0.00 H new ATOM 0 HB3 MET A 59 -5.966 -6.430 -7.749 1.00 0.00 H new ATOM 0 HG2 MET A 59 -8.521 -5.476 -6.513 1.00 0.00 H new ATOM 0 HG3 MET A 59 -8.301 -5.200 -8.230 1.00 0.00 H new ATOM 0 HE1 MET A 59 -8.596 -9.300 -6.128 1.00 0.00 H new ATOM 0 HE2 MET A 59 -7.487 -8.011 -5.604 1.00 0.00 H new ATOM 0 HE3 MET A 59 -9.247 -7.772 -5.490 1.00 0.00 H new ATOM 853 N SER A 60 -3.668 -5.534 -5.899 1.00 0.00 N ATOM 854 CA SER A 60 -2.280 -5.977 -5.842 1.00 0.00 C ATOM 855 C SER A 60 -1.348 -4.805 -5.549 1.00 0.00 C ATOM 856 O SER A 60 -1.774 -3.650 -5.523 1.00 0.00 O ATOM 857 CB SER A 60 -1.881 -6.644 -7.160 1.00 0.00 C ATOM 858 OG SER A 60 -2.213 -5.824 -8.267 1.00 0.00 O ATOM 0 H SER A 60 -3.789 -4.560 -6.178 1.00 0.00 H new ATOM 0 HA SER A 60 -2.188 -6.703 -5.034 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.810 -6.844 -7.160 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.385 -7.606 -7.252 1.00 0.00 H new ATOM 0 HG SER A 60 -1.947 -6.271 -9.097 1.00 0.00 H new ATOM 864 N ILE A 61 -0.074 -5.112 -5.329 1.00 0.00 N ATOM 865 CA ILE A 61 0.920 -4.086 -5.039 1.00 0.00 C ATOM 866 C ILE A 61 2.171 -4.275 -5.890 1.00 0.00 C ATOM 867 O ILE A 61 2.998 -5.141 -5.611 1.00 0.00 O ATOM 868 CB ILE A 61 1.319 -4.093 -3.551 1.00 0.00 C ATOM 869 CG1 ILE A 61 0.148 -3.624 -2.685 1.00 0.00 C ATOM 870 CG2 ILE A 61 2.538 -3.211 -3.326 1.00 0.00 C ATOM 871 CD1 ILE A 61 0.387 -3.797 -1.201 1.00 0.00 C ATOM 0 H ILE A 61 0.294 -6.063 -5.346 1.00 0.00 H new ATOM 0 HA ILE A 61 0.462 -3.127 -5.280 1.00 0.00 H new ATOM 0 HB ILE A 61 1.574 -5.113 -3.263 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -0.049 -2.572 -2.893 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.747 -4.178 -2.968 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.808 -3.226 -2.270 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.372 -3.585 -3.919 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.308 -2.189 -3.627 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.484 -3.444 -0.649 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.554 -4.851 -0.980 1.00 0.00 H new ATOM 0 HD13 ILE A 61 1.263 -3.221 -0.904 1.00 0.00 H new ATOM 883 N ASN A 62 2.302 -3.457 -6.929 1.00 0.00 N ATOM 884 CA ASN A 62 3.453 -3.533 -7.821 1.00 0.00 C ATOM 885 C ASN A 62 3.503 -4.882 -8.531 1.00 0.00 C ATOM 886 O ASN A 62 4.567 -5.337 -8.949 1.00 0.00 O ATOM 887 CB ASN A 62 4.748 -3.309 -7.037 1.00 0.00 C ATOM 888 CG ASN A 62 5.049 -1.837 -6.827 1.00 0.00 C ATOM 889 OD1 ASN A 62 4.466 -0.973 -7.482 1.00 0.00 O ATOM 890 ND2 ASN A 62 5.964 -1.546 -5.910 1.00 0.00 N ATOM 0 H ASN A 62 1.625 -2.734 -7.174 1.00 0.00 H new ATOM 0 HA ASN A 62 3.351 -2.750 -8.573 1.00 0.00 H new ATOM 0 HB2 ASN A 62 4.674 -3.804 -6.069 1.00 0.00 H new ATOM 0 HB3 ASN A 62 5.577 -3.774 -7.570 1.00 0.00 H new ATOM 0 HD21 ASN A 62 6.209 -0.573 -5.725 1.00 0.00 H new ATOM 0 HD22 ASN A 62 6.422 -2.295 -5.391 1.00 0.00 H new ATOM 897 N GLY A 63 2.343 -5.518 -8.664 1.00 0.00 N ATOM 898 CA GLY A 63 2.275 -6.809 -9.324 1.00 0.00 C ATOM 899 C GLY A 63 2.210 -7.960 -8.341 1.00 0.00 C ATOM 900 O GLY A 63 2.359 -9.122 -8.722 1.00 0.00 O ATOM 0 H GLY A 63 1.449 -5.162 -8.326 1.00 0.00 H new ATOM 0 HA2 GLY A 63 1.398 -6.837 -9.970 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.148 -6.932 -9.965 1.00 0.00 H new ATOM 904 N THR A 64 1.988 -7.639 -7.070 1.00 0.00 N ATOM 905 CA THR A 64 1.907 -8.655 -6.028 1.00 0.00 C ATOM 906 C THR A 64 0.471 -8.836 -5.548 1.00 0.00 C ATOM 907 O THR A 64 -0.080 -7.970 -4.869 1.00 0.00 O ATOM 908 CB THR A 64 2.798 -8.298 -4.824 1.00 0.00 C ATOM 909 OG1 THR A 64 4.170 -8.238 -5.231 1.00 0.00 O ATOM 910 CG2 THR A 64 2.638 -9.321 -3.710 1.00 0.00 C ATOM 0 H THR A 64 1.861 -6.683 -6.738 1.00 0.00 H new ATOM 0 HA THR A 64 2.261 -9.588 -6.467 1.00 0.00 H new ATOM 0 HB THR A 64 2.488 -7.323 -4.447 1.00 0.00 H new ATOM 0 HG1 THR A 64 4.730 -8.009 -4.460 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.277 -9.048 -2.870 1.00 0.00 H new ATOM 0 HG22 THR A 64 1.599 -9.343 -3.383 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.924 -10.307 -4.077 1.00 0.00 H new ATOM 918 N SER A 65 -0.129 -9.967 -5.904 1.00 0.00 N ATOM 919 CA SER A 65 -1.502 -10.260 -5.511 1.00 0.00 C ATOM 920 C SER A 65 -1.621 -10.373 -3.994 1.00 0.00 C ATOM 921 O SER A 65 -0.824 -11.053 -3.346 1.00 0.00 O ATOM 922 CB SER A 65 -1.978 -11.556 -6.169 1.00 0.00 C ATOM 923 OG SER A 65 -1.912 -11.465 -7.582 1.00 0.00 O ATOM 0 H SER A 65 0.314 -10.695 -6.464 1.00 0.00 H new ATOM 0 HA SER A 65 -2.133 -9.437 -5.847 1.00 0.00 H new ATOM 0 HB2 SER A 65 -1.364 -12.389 -5.826 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.002 -11.768 -5.863 1.00 0.00 H new ATOM 0 HG SER A 65 -2.220 -12.307 -7.979 1.00 0.00 H new ATOM 929 N LEU A 66 -2.622 -9.703 -3.434 1.00 0.00 N ATOM 930 CA LEU A 66 -2.847 -9.727 -1.993 1.00 0.00 C ATOM 931 C LEU A 66 -3.972 -10.692 -1.633 1.00 0.00 C ATOM 932 O LEU A 66 -3.970 -11.292 -0.558 1.00 0.00 O ATOM 933 CB LEU A 66 -3.182 -8.323 -1.485 1.00 0.00 C ATOM 934 CG LEU A 66 -2.237 -7.206 -1.928 1.00 0.00 C ATOM 935 CD1 LEU A 66 -2.670 -5.874 -1.334 1.00 0.00 C ATOM 936 CD2 LEU A 66 -0.805 -7.530 -1.529 1.00 0.00 C ATOM 0 H LEU A 66 -3.291 -9.136 -3.956 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.931 -10.071 -1.513 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.190 -8.070 -1.814 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.198 -8.347 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.281 -7.128 -3.014 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.986 -5.091 -1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.680 -5.637 -1.670 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.655 -5.939 -0.246 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.146 -6.724 -1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.744 -7.636 -0.446 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.497 -8.462 -2.003 1.00 0.00 H new ATOM 948 N VAL A 67 -4.931 -10.839 -2.541 1.00 0.00 N ATOM 949 CA VAL A 67 -6.061 -11.735 -2.322 1.00 0.00 C ATOM 950 C VAL A 67 -5.614 -13.029 -1.651 1.00 0.00 C ATOM 951 O VAL A 67 -4.838 -13.797 -2.216 1.00 0.00 O ATOM 952 CB VAL A 67 -6.773 -12.074 -3.645 1.00 0.00 C ATOM 953 CG1 VAL A 67 -5.773 -12.577 -4.675 1.00 0.00 C ATOM 954 CG2 VAL A 67 -7.871 -13.101 -3.410 1.00 0.00 C ATOM 0 H VAL A 67 -4.948 -10.349 -3.436 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.758 -11.212 -1.667 1.00 0.00 H new ATOM 0 HB VAL A 67 -7.233 -11.166 -4.034 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -6.294 -12.812 -5.603 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -5.026 -11.806 -4.863 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -5.282 -13.474 -4.298 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -8.364 -13.329 -4.355 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -7.435 -14.012 -2.999 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -8.601 -12.699 -2.708 1.00 0.00 H new ATOM 964 N GLY A 68 -6.112 -13.263 -0.440 1.00 0.00 N ATOM 965 CA GLY A 68 -5.753 -14.466 0.289 1.00 0.00 C ATOM 966 C GLY A 68 -4.814 -14.185 1.445 1.00 0.00 C ATOM 967 O GLY A 68 -4.940 -14.780 2.516 1.00 0.00 O ATOM 0 H GLY A 68 -6.757 -12.642 0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -6.658 -14.941 0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.282 -15.174 -0.393 1.00 0.00 H new ATOM 971 N LEU A 69 -3.868 -13.277 1.229 1.00 0.00 N ATOM 972 CA LEU A 69 -2.902 -12.919 2.261 1.00 0.00 C ATOM 973 C LEU A 69 -3.593 -12.254 3.447 1.00 0.00 C ATOM 974 O LEU A 69 -4.582 -11.537 3.299 1.00 0.00 O ATOM 975 CB LEU A 69 -1.836 -11.983 1.687 1.00 0.00 C ATOM 976 CG LEU A 69 -0.856 -12.611 0.695 1.00 0.00 C ATOM 977 CD1 LEU A 69 0.132 -11.570 0.191 1.00 0.00 C ATOM 978 CD2 LEU A 69 -0.122 -13.779 1.338 1.00 0.00 C ATOM 0 H LEU A 69 -3.750 -12.776 0.349 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.424 -13.834 2.609 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -2.339 -11.151 1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.265 -11.564 2.515 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.421 -12.988 -0.157 1.00 0.00 H new ATOM 0 HD11 LEU A 69 0.822 -12.034 -0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.409 -10.766 -0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.693 -11.163 1.033 1.00 0.00 H new ATOM 0 HD21 LEU A 69 0.571 -14.214 0.618 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.432 -13.426 2.208 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -0.843 -14.535 1.650 1.00 0.00 H new ATOM 990 N PRO A 70 -3.060 -12.495 4.654 1.00 0.00 N ATOM 991 CA PRO A 70 -3.608 -11.927 5.890 1.00 0.00 C ATOM 992 C PRO A 70 -3.386 -10.422 5.984 1.00 0.00 C ATOM 993 O PRO A 70 -2.471 -9.879 5.362 1.00 0.00 O ATOM 994 CB PRO A 70 -2.829 -12.652 6.990 1.00 0.00 C ATOM 995 CG PRO A 70 -1.548 -13.055 6.344 1.00 0.00 C ATOM 996 CD PRO A 70 -1.881 -13.341 4.906 1.00 0.00 C ATOM 0 HA PRO A 70 -4.688 -12.060 5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -2.653 -12.000 7.846 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.377 -13.519 7.357 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -0.805 -12.261 6.422 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -1.126 -13.935 6.829 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -1.054 -13.085 4.244 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.102 -14.396 4.747 1.00 0.00 H new ATOM 1004 N LEU A 71 -4.226 -9.752 6.764 1.00 0.00 N ATOM 1005 CA LEU A 71 -4.121 -8.307 6.940 1.00 0.00 C ATOM 1006 C LEU A 71 -2.745 -7.923 7.475 1.00 0.00 C ATOM 1007 O LEU A 71 -2.232 -6.844 7.178 1.00 0.00 O ATOM 1008 CB LEU A 71 -5.208 -7.810 7.894 1.00 0.00 C ATOM 1009 CG LEU A 71 -5.095 -6.351 8.339 1.00 0.00 C ATOM 1010 CD1 LEU A 71 -5.256 -5.416 7.150 1.00 0.00 C ATOM 1011 CD2 LEU A 71 -6.129 -6.038 9.410 1.00 0.00 C ATOM 0 H LEU A 71 -4.988 -10.186 7.285 1.00 0.00 H new ATOM 0 HA LEU A 71 -4.257 -7.836 5.967 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -6.176 -7.948 7.413 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -5.200 -8.442 8.782 1.00 0.00 H new ATOM 0 HG LEU A 71 -4.103 -6.197 8.764 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -5.173 -4.382 7.486 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.477 -5.623 6.416 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.234 -5.572 6.695 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.034 -4.996 9.714 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.129 -6.210 9.012 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.966 -6.684 10.273 1.00 0.00 H new ATOM 1023 N SER A 72 -2.152 -8.814 8.263 1.00 0.00 N ATOM 1024 CA SER A 72 -0.835 -8.567 8.840 1.00 0.00 C ATOM 1025 C SER A 72 0.246 -8.610 7.765 1.00 0.00 C ATOM 1026 O SER A 72 1.126 -7.750 7.716 1.00 0.00 O ATOM 1027 CB SER A 72 -0.531 -9.598 9.928 1.00 0.00 C ATOM 1028 OG SER A 72 -0.495 -10.910 9.392 1.00 0.00 O ATOM 0 H SER A 72 -2.562 -9.713 8.517 1.00 0.00 H new ATOM 0 HA SER A 72 -0.841 -7.572 9.284 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.426 -9.366 10.396 1.00 0.00 H new ATOM 0 HB3 SER A 72 -1.289 -9.542 10.709 1.00 0.00 H new ATOM 0 HG SER A 72 -0.297 -11.550 10.107 1.00 0.00 H new ATOM 1034 N THR A 73 0.175 -9.620 6.903 1.00 0.00 N ATOM 1035 CA THR A 73 1.147 -9.778 5.828 1.00 0.00 C ATOM 1036 C THR A 73 1.041 -8.641 4.819 1.00 0.00 C ATOM 1037 O THR A 73 2.025 -7.957 4.535 1.00 0.00 O ATOM 1038 CB THR A 73 0.960 -11.120 5.095 1.00 0.00 C ATOM 1039 OG1 THR A 73 1.366 -12.201 5.940 1.00 0.00 O ATOM 1040 CG2 THR A 73 1.765 -11.147 3.804 1.00 0.00 C ATOM 0 H THR A 73 -0.546 -10.341 6.929 1.00 0.00 H new ATOM 0 HA THR A 73 2.134 -9.759 6.289 1.00 0.00 H new ATOM 0 HB THR A 73 -0.096 -11.231 4.849 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.232 -11.951 6.878 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.618 -12.104 3.303 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.432 -10.341 3.151 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.823 -11.016 4.032 1.00 0.00 H new ATOM 1048 N CYS A 74 -0.158 -8.443 4.282 1.00 0.00 N ATOM 1049 CA CYS A 74 -0.392 -7.387 3.303 1.00 0.00 C ATOM 1050 C CYS A 74 0.226 -6.071 3.765 1.00 0.00 C ATOM 1051 O CYS A 74 0.821 -5.342 2.971 1.00 0.00 O ATOM 1052 CB CYS A 74 -1.892 -7.205 3.067 1.00 0.00 C ATOM 1053 SG CYS A 74 -2.762 -8.730 2.636 1.00 0.00 S ATOM 0 H CYS A 74 -0.983 -8.999 4.508 1.00 0.00 H new ATOM 0 HA CYS A 74 0.082 -7.681 2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -2.342 -6.784 3.966 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -2.038 -6.478 2.268 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.869 -9.482 3.691 1.00 0.00 H new ATOM 1059 N GLN A 75 0.079 -5.774 5.052 1.00 0.00 N ATOM 1060 CA GLN A 75 0.621 -4.544 5.618 1.00 0.00 C ATOM 1061 C GLN A 75 2.108 -4.410 5.306 1.00 0.00 C ATOM 1062 O GLN A 75 2.557 -3.380 4.805 1.00 0.00 O ATOM 1063 CB GLN A 75 0.400 -4.513 7.131 1.00 0.00 C ATOM 1064 CG GLN A 75 -0.945 -3.934 7.538 1.00 0.00 C ATOM 1065 CD GLN A 75 -0.991 -3.535 9.000 1.00 0.00 C ATOM 1066 OE1 GLN A 75 0.021 -3.585 9.700 1.00 0.00 O ATOM 1067 NE2 GLN A 75 -2.168 -3.137 9.469 1.00 0.00 N ATOM 0 H GLN A 75 -0.410 -6.367 5.722 1.00 0.00 H new ATOM 0 HA GLN A 75 0.096 -3.703 5.164 1.00 0.00 H new ATOM 0 HB2 GLN A 75 0.483 -5.527 7.523 1.00 0.00 H new ATOM 0 HB3 GLN A 75 1.194 -3.926 7.594 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.163 -3.063 6.921 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -1.727 -4.668 7.341 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.980 -3.111 8.853 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.260 -2.857 10.446 1.00 0.00 H new ATOM 1076 N SER A 76 2.867 -5.459 5.607 1.00 0.00 N ATOM 1077 CA SER A 76 4.305 -5.457 5.363 1.00 0.00 C ATOM 1078 C SER A 76 4.611 -5.062 3.922 1.00 0.00 C ATOM 1079 O SER A 76 5.448 -4.195 3.669 1.00 0.00 O ATOM 1080 CB SER A 76 4.896 -6.836 5.662 1.00 0.00 C ATOM 1081 OG SER A 76 6.312 -6.805 5.614 1.00 0.00 O ATOM 0 H SER A 76 2.510 -6.321 6.020 1.00 0.00 H new ATOM 0 HA SER A 76 4.760 -4.722 6.027 1.00 0.00 H new ATOM 0 HB2 SER A 76 4.570 -7.169 6.647 1.00 0.00 H new ATOM 0 HB3 SER A 76 4.520 -7.561 4.940 1.00 0.00 H new ATOM 0 HG SER A 76 6.666 -7.698 5.810 1.00 0.00 H new ATOM 1087 N ILE A 77 3.926 -5.703 2.981 1.00 0.00 N ATOM 1088 CA ILE A 77 4.123 -5.419 1.565 1.00 0.00 C ATOM 1089 C ILE A 77 3.865 -3.947 1.259 1.00 0.00 C ATOM 1090 O ILE A 77 4.321 -3.425 0.241 1.00 0.00 O ATOM 1091 CB ILE A 77 3.203 -6.283 0.684 1.00 0.00 C ATOM 1092 CG1 ILE A 77 3.382 -7.765 1.021 1.00 0.00 C ATOM 1093 CG2 ILE A 77 3.490 -6.031 -0.789 1.00 0.00 C ATOM 1094 CD1 ILE A 77 2.196 -8.621 0.635 1.00 0.00 C ATOM 0 H ILE A 77 3.229 -6.423 3.174 1.00 0.00 H new ATOM 0 HA ILE A 77 5.161 -5.659 1.337 1.00 0.00 H new ATOM 0 HB ILE A 77 2.168 -6.006 0.885 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.271 -8.140 0.513 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.560 -7.867 2.092 1.00 0.00 H new ATOM 0 HG21 ILE A 77 2.831 -6.649 -1.399 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.316 -4.980 -1.019 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.528 -6.283 -1.006 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.394 -9.659 0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.308 -8.272 1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.030 -8.550 -0.440 1.00 0.00 H new ATOM 1106 N ILE A 78 3.134 -3.283 2.148 1.00 0.00 N ATOM 1107 CA ILE A 78 2.818 -1.871 1.974 1.00 0.00 C ATOM 1108 C ILE A 78 3.776 -0.991 2.771 1.00 0.00 C ATOM 1109 O ILE A 78 4.065 0.141 2.384 1.00 0.00 O ATOM 1110 CB ILE A 78 1.374 -1.559 2.407 1.00 0.00 C ATOM 1111 CG1 ILE A 78 0.384 -2.402 1.600 1.00 0.00 C ATOM 1112 CG2 ILE A 78 1.077 -0.077 2.237 1.00 0.00 C ATOM 1113 CD1 ILE A 78 -0.883 -2.735 2.357 1.00 0.00 C ATOM 0 H ILE A 78 2.750 -3.700 2.996 1.00 0.00 H new ATOM 0 HA ILE A 78 2.925 -1.653 0.911 1.00 0.00 H new ATOM 0 HB ILE A 78 1.264 -1.812 3.462 1.00 0.00 H new ATOM 0 HG12 ILE A 78 0.122 -1.866 0.687 1.00 0.00 H new ATOM 0 HG13 ILE A 78 0.871 -3.329 1.297 1.00 0.00 H new ATOM 0 HG21 ILE A 78 0.052 0.127 2.548 1.00 0.00 H new ATOM 0 HG22 ILE A 78 1.765 0.505 2.851 1.00 0.00 H new ATOM 0 HG23 ILE A 78 1.201 0.201 1.190 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -1.538 -3.334 1.724 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -0.632 -3.298 3.256 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -1.393 -1.813 2.637 1.00 0.00 H new ATOM 1125 N LYS A 79 4.268 -1.521 3.886 1.00 0.00 N ATOM 1126 CA LYS A 79 5.197 -0.787 4.738 1.00 0.00 C ATOM 1127 C LYS A 79 6.596 -0.773 4.131 1.00 0.00 C ATOM 1128 O LYS A 79 7.401 0.111 4.423 1.00 0.00 O ATOM 1129 CB LYS A 79 5.241 -1.409 6.135 1.00 0.00 C ATOM 1130 CG LYS A 79 6.299 -2.489 6.286 1.00 0.00 C ATOM 1131 CD LYS A 79 6.160 -3.224 7.609 1.00 0.00 C ATOM 1132 CE LYS A 79 6.981 -2.562 8.704 1.00 0.00 C ATOM 1133 NZ LYS A 79 6.385 -2.776 10.051 1.00 0.00 N ATOM 0 H LYS A 79 4.039 -2.457 4.221 1.00 0.00 H new ATOM 0 HA LYS A 79 4.844 0.241 4.817 1.00 0.00 H new ATOM 0 HB2 LYS A 79 5.428 -0.624 6.868 1.00 0.00 H new ATOM 0 HB3 LYS A 79 4.264 -1.834 6.365 1.00 0.00 H new ATOM 0 HG2 LYS A 79 6.215 -3.199 5.463 1.00 0.00 H new ATOM 0 HG3 LYS A 79 7.290 -2.040 6.220 1.00 0.00 H new ATOM 0 HD2 LYS A 79 5.111 -3.249 7.904 1.00 0.00 H new ATOM 0 HD3 LYS A 79 6.481 -4.258 7.487 1.00 0.00 H new ATOM 0 HE2 LYS A 79 7.995 -2.961 8.688 1.00 0.00 H new ATOM 0 HE3 LYS A 79 7.056 -1.493 8.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 6.974 -2.309 10.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 5.426 -2.373 10.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 6.337 -3.795 10.251 1.00 0.00 H new ATOM 1147 N GLY A 80 6.879 -1.758 3.284 1.00 0.00 N ATOM 1148 CA GLY A 80 8.181 -1.839 2.648 1.00 0.00 C ATOM 1149 C GLY A 80 8.300 -0.918 1.450 1.00 0.00 C ATOM 1150 O GLY A 80 9.272 -0.989 0.697 1.00 0.00 O ATOM 0 H GLY A 80 6.230 -2.501 3.027 1.00 0.00 H new ATOM 0 HA2 GLY A 80 8.953 -1.586 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 80 8.364 -2.866 2.332 1.00 0.00 H new ATOM 1154 N LEU A 81 7.309 -0.052 1.271 1.00 0.00 N ATOM 1155 CA LEU A 81 7.305 0.887 0.155 1.00 0.00 C ATOM 1156 C LEU A 81 7.811 2.258 0.594 1.00 0.00 C ATOM 1157 O LEU A 81 7.782 3.218 -0.176 1.00 0.00 O ATOM 1158 CB LEU A 81 5.896 1.013 -0.427 1.00 0.00 C ATOM 1159 CG LEU A 81 5.070 -0.273 -0.469 1.00 0.00 C ATOM 1160 CD1 LEU A 81 3.681 0.002 -1.023 1.00 0.00 C ATOM 1161 CD2 LEU A 81 5.777 -1.335 -1.299 1.00 0.00 C ATOM 0 H LEU A 81 6.497 0.019 1.885 1.00 0.00 H new ATOM 0 HA LEU A 81 7.975 0.502 -0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 81 5.349 1.754 0.156 1.00 0.00 H new ATOM 0 HB3 LEU A 81 5.977 1.402 -1.442 1.00 0.00 H new ATOM 0 HG LEU A 81 4.965 -0.647 0.549 1.00 0.00 H new ATOM 0 HD11 LEU A 81 3.108 -0.925 -1.045 1.00 0.00 H new ATOM 0 HD12 LEU A 81 3.173 0.727 -0.388 1.00 0.00 H new ATOM 0 HD13 LEU A 81 3.765 0.401 -2.034 1.00 0.00 H new ATOM 0 HD21 LEU A 81 5.174 -2.243 -1.318 1.00 0.00 H new ATOM 0 HD22 LEU A 81 5.914 -0.970 -2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 81 6.749 -1.554 -0.858 1.00 0.00 H new ATOM 1173 N LYS A 82 8.275 2.341 1.836 1.00 0.00 N ATOM 1174 CA LYS A 82 8.791 3.593 2.378 1.00 0.00 C ATOM 1175 C LYS A 82 9.988 4.083 1.571 1.00 0.00 C ATOM 1176 O LYS A 82 10.090 5.267 1.250 1.00 0.00 O ATOM 1177 CB LYS A 82 9.191 3.411 3.844 1.00 0.00 C ATOM 1178 CG LYS A 82 10.145 4.478 4.351 1.00 0.00 C ATOM 1179 CD LYS A 82 10.592 4.195 5.775 1.00 0.00 C ATOM 1180 CE LYS A 82 9.548 4.645 6.787 1.00 0.00 C ATOM 1181 NZ LYS A 82 9.650 3.885 8.063 1.00 0.00 N ATOM 0 H LYS A 82 8.304 1.556 2.487 1.00 0.00 H new ATOM 0 HA LYS A 82 8.001 4.341 2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 82 8.292 3.417 4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 82 9.655 2.432 3.966 1.00 0.00 H new ATOM 0 HG2 LYS A 82 11.017 4.528 3.698 1.00 0.00 H new ATOM 0 HG3 LYS A 82 9.658 5.452 4.308 1.00 0.00 H new ATOM 0 HD2 LYS A 82 10.779 3.128 5.894 1.00 0.00 H new ATOM 0 HD3 LYS A 82 11.534 4.707 5.970 1.00 0.00 H new ATOM 0 HE2 LYS A 82 9.671 5.709 6.987 1.00 0.00 H new ATOM 0 HE3 LYS A 82 8.552 4.513 6.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 8.922 4.221 8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 9.507 2.872 7.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 10.592 4.031 8.480 1.00 0.00 H new ATOM 1195 N ASN A 83 10.892 3.165 1.243 1.00 0.00 N ATOM 1196 CA ASN A 83 12.082 3.505 0.472 1.00 0.00 C ATOM 1197 C ASN A 83 11.784 3.485 -1.024 1.00 0.00 C ATOM 1198 O ASN A 83 12.696 3.413 -1.847 1.00 0.00 O ATOM 1199 CB ASN A 83 13.217 2.529 0.790 1.00 0.00 C ATOM 1200 CG ASN A 83 14.585 3.139 0.556 1.00 0.00 C ATOM 1201 OD1 ASN A 83 15.553 2.755 1.381 1.00 0.00 O flip ATOM 1202 ND2 ASN A 83 14.771 3.945 -0.356 1.00 0.00 N flip ATOM 0 H ASN A 83 10.823 2.180 1.499 1.00 0.00 H new ATOM 0 HA ASN A 83 12.390 4.513 0.750 1.00 0.00 H new ATOM 0 HB2 ASN A 83 13.137 2.209 1.829 1.00 0.00 H new ATOM 0 HB3 ASN A 83 13.109 1.637 0.173 1.00 0.00 H new ATOM 0 HD21 ASN A 83 13.998 4.212 -0.966 1.00 0.00 H new ATOM 0 HD22 ASN A 83 15.698 4.346 -0.501 1.00 0.00 H new ATOM 1209 N GLN A 84 10.502 3.550 -1.368 1.00 0.00 N ATOM 1210 CA GLN A 84 10.084 3.540 -2.765 1.00 0.00 C ATOM 1211 C GLN A 84 9.240 4.768 -3.090 1.00 0.00 C ATOM 1212 O GLN A 84 8.012 4.729 -3.008 1.00 0.00 O ATOM 1213 CB GLN A 84 9.294 2.267 -3.074 1.00 0.00 C ATOM 1214 CG GLN A 84 9.988 0.994 -2.615 1.00 0.00 C ATOM 1215 CD GLN A 84 9.668 -0.195 -3.498 1.00 0.00 C ATOM 1216 OE1 GLN A 84 8.968 -0.067 -4.503 1.00 0.00 O ATOM 1217 NE2 GLN A 84 10.179 -1.363 -3.126 1.00 0.00 N ATOM 0 H GLN A 84 9.735 3.610 -0.699 1.00 0.00 H new ATOM 0 HA GLN A 84 10.980 3.563 -3.386 1.00 0.00 H new ATOM 0 HB2 GLN A 84 8.317 2.331 -2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 84 9.120 2.209 -4.148 1.00 0.00 H new ATOM 0 HG2 GLN A 84 11.066 1.155 -2.606 1.00 0.00 H new ATOM 0 HG3 GLN A 84 9.690 0.771 -1.590 1.00 0.00 H new ATOM 0 HE21 GLN A 84 10.754 -1.424 -2.286 1.00 0.00 H new ATOM 0 HE22 GLN A 84 9.997 -2.199 -3.681 1.00 0.00 H new ATOM 1226 N SER A 85 9.906 5.858 -3.458 1.00 0.00 N ATOM 1227 CA SER A 85 9.217 7.099 -3.791 1.00 0.00 C ATOM 1228 C SER A 85 7.942 6.817 -4.580 1.00 0.00 C ATOM 1229 O SER A 85 6.837 7.098 -4.116 1.00 0.00 O ATOM 1230 CB SER A 85 10.137 8.017 -4.598 1.00 0.00 C ATOM 1231 OG SER A 85 9.393 8.829 -5.489 1.00 0.00 O ATOM 0 H SER A 85 10.922 5.907 -3.533 1.00 0.00 H new ATOM 0 HA SER A 85 8.945 7.596 -2.860 1.00 0.00 H new ATOM 0 HB2 SER A 85 10.712 8.648 -3.920 1.00 0.00 H new ATOM 0 HB3 SER A 85 10.853 7.417 -5.160 1.00 0.00 H new ATOM 0 HG SER A 85 8.932 9.531 -4.984 1.00 0.00 H new ATOM 1237 N ARG A 86 8.105 6.261 -5.776 1.00 0.00 N ATOM 1238 CA ARG A 86 6.968 5.942 -6.632 1.00 0.00 C ATOM 1239 C ARG A 86 6.638 4.454 -6.565 1.00 0.00 C ATOM 1240 O ARG A 86 7.519 3.605 -6.700 1.00 0.00 O ATOM 1241 CB ARG A 86 7.261 6.346 -8.078 1.00 0.00 C ATOM 1242 CG ARG A 86 6.028 6.368 -8.966 1.00 0.00 C ATOM 1243 CD ARG A 86 5.781 5.012 -9.609 1.00 0.00 C ATOM 1244 NE ARG A 86 6.694 4.758 -10.719 1.00 0.00 N ATOM 1245 CZ ARG A 86 6.680 5.447 -11.855 1.00 0.00 C ATOM 1246 NH1 ARG A 86 5.804 6.427 -12.029 1.00 0.00 N ATOM 1247 NH2 ARG A 86 7.543 5.157 -12.820 1.00 0.00 N ATOM 0 H ARG A 86 9.013 6.022 -6.174 1.00 0.00 H new ATOM 0 HA ARG A 86 6.106 6.504 -6.273 1.00 0.00 H new ATOM 0 HB2 ARG A 86 7.720 7.334 -8.084 1.00 0.00 H new ATOM 0 HB3 ARG A 86 7.989 5.653 -8.499 1.00 0.00 H new ATOM 0 HG2 ARG A 86 5.158 6.656 -8.376 1.00 0.00 H new ATOM 0 HG3 ARG A 86 6.151 7.123 -9.742 1.00 0.00 H new ATOM 0 HD2 ARG A 86 5.895 4.229 -8.859 1.00 0.00 H new ATOM 0 HD3 ARG A 86 4.753 4.963 -9.967 1.00 0.00 H new ATOM 0 HE ARG A 86 7.381 4.011 -10.617 1.00 0.00 H new ATOM 0 HH11 ARG A 86 5.139 6.654 -11.290 1.00 0.00 H new ATOM 0 HH12 ARG A 86 5.795 6.954 -12.902 1.00 0.00 H new ATOM 0 HH21 ARG A 86 8.219 4.404 -12.691 1.00 0.00 H new ATOM 0 HH22 ARG A 86 7.531 5.687 -13.691 1.00 0.00 H new ATOM 1261 N VAL A 87 5.362 4.144 -6.355 1.00 0.00 N ATOM 1262 CA VAL A 87 4.916 2.759 -6.271 1.00 0.00 C ATOM 1263 C VAL A 87 3.596 2.561 -7.008 1.00 0.00 C ATOM 1264 O VAL A 87 2.691 3.391 -6.918 1.00 0.00 O ATOM 1265 CB VAL A 87 4.745 2.312 -4.807 1.00 0.00 C ATOM 1266 CG1 VAL A 87 4.628 0.798 -4.721 1.00 0.00 C ATOM 1267 CG2 VAL A 87 5.903 2.814 -3.959 1.00 0.00 C ATOM 0 H VAL A 87 4.620 4.834 -6.240 1.00 0.00 H new ATOM 0 HA VAL A 87 5.687 2.149 -6.742 1.00 0.00 H new ATOM 0 HB VAL A 87 3.824 2.746 -4.418 1.00 0.00 H new ATOM 0 HG11 VAL A 87 4.508 0.501 -3.679 1.00 0.00 H new ATOM 0 HG12 VAL A 87 3.763 0.467 -5.295 1.00 0.00 H new ATOM 0 HG13 VAL A 87 5.530 0.340 -5.127 1.00 0.00 H new ATOM 0 HG21 VAL A 87 5.766 2.489 -2.928 1.00 0.00 H new ATOM 0 HG22 VAL A 87 6.839 2.410 -4.345 1.00 0.00 H new ATOM 0 HG23 VAL A 87 5.935 3.903 -3.995 1.00 0.00 H new ATOM 1277 N LYS A 88 3.492 1.456 -7.739 1.00 0.00 N ATOM 1278 CA LYS A 88 2.282 1.146 -8.491 1.00 0.00 C ATOM 1279 C LYS A 88 1.395 0.175 -7.720 1.00 0.00 C ATOM 1280 O LYS A 88 1.847 -0.888 -7.291 1.00 0.00 O ATOM 1281 CB LYS A 88 2.643 0.552 -9.854 1.00 0.00 C ATOM 1282 CG LYS A 88 1.440 0.057 -10.640 1.00 0.00 C ATOM 1283 CD LYS A 88 1.854 -0.542 -11.974 1.00 0.00 C ATOM 1284 CE LYS A 88 0.843 -1.570 -12.460 1.00 0.00 C ATOM 1285 NZ LYS A 88 0.810 -1.654 -13.946 1.00 0.00 N ATOM 0 H LYS A 88 4.232 0.760 -7.826 1.00 0.00 H new ATOM 0 HA LYS A 88 1.729 2.074 -8.640 1.00 0.00 H new ATOM 0 HB2 LYS A 88 3.166 1.306 -10.443 1.00 0.00 H new ATOM 0 HB3 LYS A 88 3.337 -0.276 -9.708 1.00 0.00 H new ATOM 0 HG2 LYS A 88 0.904 -0.691 -10.055 1.00 0.00 H new ATOM 0 HG3 LYS A 88 0.750 0.883 -10.810 1.00 0.00 H new ATOM 0 HD2 LYS A 88 1.953 0.251 -12.715 1.00 0.00 H new ATOM 0 HD3 LYS A 88 2.833 -1.011 -11.876 1.00 0.00 H new ATOM 0 HE2 LYS A 88 1.091 -2.547 -12.046 1.00 0.00 H new ATOM 0 HE3 LYS A 88 -0.148 -1.309 -12.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 0.109 -2.365 -14.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 0.549 -0.728 -14.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 1.749 -1.928 -14.299 1.00 0.00 H new ATOM 1299 N LEU A 89 0.131 0.544 -7.547 1.00 0.00 N ATOM 1300 CA LEU A 89 -0.821 -0.296 -6.828 1.00 0.00 C ATOM 1301 C LEU A 89 -2.179 -0.298 -7.523 1.00 0.00 C ATOM 1302 O LEU A 89 -2.626 0.726 -8.036 1.00 0.00 O ATOM 1303 CB LEU A 89 -0.974 0.191 -5.386 1.00 0.00 C ATOM 1304 CG LEU A 89 0.247 0.883 -4.778 1.00 0.00 C ATOM 1305 CD1 LEU A 89 -0.177 1.851 -3.685 1.00 0.00 C ATOM 1306 CD2 LEU A 89 1.225 -0.147 -4.231 1.00 0.00 C ATOM 0 H LEU A 89 -0.259 1.420 -7.895 1.00 0.00 H new ATOM 0 HA LEU A 89 -0.435 -1.315 -6.822 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -1.816 0.882 -5.344 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -1.231 -0.664 -4.760 1.00 0.00 H new ATOM 0 HG LEU A 89 0.748 1.450 -5.562 1.00 0.00 H new ATOM 0 HD11 LEU A 89 0.705 2.334 -3.264 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -0.839 2.608 -4.106 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -0.702 1.306 -2.900 1.00 0.00 H new ATOM 0 HD21 LEU A 89 2.088 0.362 -3.802 1.00 0.00 H new ATOM 0 HD22 LEU A 89 0.734 -0.741 -3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 89 1.554 -0.801 -5.039 1.00 0.00 H new ATOM 1318 N ASN A 90 -2.830 -1.457 -7.534 1.00 0.00 N ATOM 1319 CA ASN A 90 -4.138 -1.592 -8.164 1.00 0.00 C ATOM 1320 C ASN A 90 -5.256 -1.412 -7.142 1.00 0.00 C ATOM 1321 O ASN A 90 -5.323 -2.135 -6.147 1.00 0.00 O ATOM 1322 CB ASN A 90 -4.264 -2.960 -8.838 1.00 0.00 C ATOM 1323 CG ASN A 90 -5.261 -2.952 -9.981 1.00 0.00 C ATOM 1324 OD1 ASN A 90 -6.218 -2.034 -9.925 1.00 0.00 O flip ATOM 1325 ND2 ASN A 90 -5.171 -3.763 -10.903 1.00 0.00 N flip ATOM 0 H ASN A 90 -2.473 -2.315 -7.114 1.00 0.00 H new ATOM 0 HA ASN A 90 -4.231 -0.812 -8.919 1.00 0.00 H new ATOM 0 HB2 ASN A 90 -3.288 -3.268 -9.213 1.00 0.00 H new ATOM 0 HB3 ASN A 90 -4.570 -3.700 -8.098 1.00 0.00 H new ATOM 0 HD21 ASN A 90 -4.418 -4.452 -10.905 1.00 0.00 H new ATOM 0 HD22 ASN A 90 -5.849 -3.746 -11.665 1.00 0.00 H new ATOM 1332 N ILE A 91 -6.131 -0.445 -7.395 1.00 0.00 N ATOM 1333 CA ILE A 91 -7.247 -0.172 -6.497 1.00 0.00 C ATOM 1334 C ILE A 91 -8.580 -0.497 -7.163 1.00 0.00 C ATOM 1335 O ILE A 91 -8.731 -0.359 -8.377 1.00 0.00 O ATOM 1336 CB ILE A 91 -7.258 1.300 -6.045 1.00 0.00 C ATOM 1337 CG1 ILE A 91 -5.890 1.694 -5.484 1.00 0.00 C ATOM 1338 CG2 ILE A 91 -8.347 1.528 -5.008 1.00 0.00 C ATOM 1339 CD1 ILE A 91 -5.612 1.121 -4.112 1.00 0.00 C ATOM 0 H ILE A 91 -6.089 0.162 -8.213 1.00 0.00 H new ATOM 0 HA ILE A 91 -7.114 -0.811 -5.624 1.00 0.00 H new ATOM 0 HB ILE A 91 -7.470 1.928 -6.910 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -5.114 1.360 -6.173 1.00 0.00 H new ATOM 0 HG13 ILE A 91 -5.826 2.781 -5.435 1.00 0.00 H new ATOM 0 HG21 ILE A 91 -8.342 2.573 -4.699 1.00 0.00 H new ATOM 0 HG22 ILE A 91 -9.317 1.282 -5.439 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -8.163 0.892 -4.142 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -4.625 1.441 -3.777 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -6.366 1.476 -3.410 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -5.643 0.032 -4.159 1.00 0.00 H new ATOM 1351 N VAL A 92 -9.547 -0.929 -6.359 1.00 0.00 N ATOM 1352 CA VAL A 92 -10.869 -1.272 -6.869 1.00 0.00 C ATOM 1353 C VAL A 92 -11.959 -0.881 -5.876 1.00 0.00 C ATOM 1354 O VAL A 92 -12.128 -1.522 -4.840 1.00 0.00 O ATOM 1355 CB VAL A 92 -10.981 -2.778 -7.171 1.00 0.00 C ATOM 1356 CG1 VAL A 92 -12.408 -3.141 -7.551 1.00 0.00 C ATOM 1357 CG2 VAL A 92 -10.010 -3.174 -8.272 1.00 0.00 C ATOM 0 H VAL A 92 -9.439 -1.050 -5.352 1.00 0.00 H new ATOM 0 HA VAL A 92 -11.006 -0.713 -7.794 1.00 0.00 H new ATOM 0 HB VAL A 92 -10.718 -3.332 -6.270 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -12.468 -4.209 -7.761 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -13.078 -2.895 -6.727 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -12.702 -2.580 -8.438 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -10.103 -4.241 -8.472 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -10.239 -2.613 -9.178 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -8.991 -2.951 -7.956 1.00 0.00 H new ATOM 1367 N SER A 93 -12.696 0.176 -6.202 1.00 0.00 N ATOM 1368 CA SER A 93 -13.768 0.656 -5.337 1.00 0.00 C ATOM 1369 C SER A 93 -14.586 -0.510 -4.790 1.00 0.00 C ATOM 1370 O SER A 93 -15.231 -1.238 -5.543 1.00 0.00 O ATOM 1371 CB SER A 93 -14.679 1.617 -6.104 1.00 0.00 C ATOM 1372 OG SER A 93 -15.816 1.965 -5.334 1.00 0.00 O ATOM 0 H SER A 93 -12.571 0.716 -7.058 1.00 0.00 H new ATOM 0 HA SER A 93 -13.316 1.186 -4.499 1.00 0.00 H new ATOM 0 HB2 SER A 93 -14.124 2.518 -6.367 1.00 0.00 H new ATOM 0 HB3 SER A 93 -14.996 1.154 -7.039 1.00 0.00 H new ATOM 0 HG SER A 93 -16.381 2.581 -5.845 1.00 0.00 H new ATOM 1378 N GLY A 94 -14.555 -0.679 -3.471 1.00 0.00 N ATOM 1379 CA GLY A 94 -15.297 -1.757 -2.844 1.00 0.00 C ATOM 1380 C GLY A 94 -16.648 -1.985 -3.492 1.00 0.00 C ATOM 1381 O GLY A 94 -17.254 -1.071 -4.052 1.00 0.00 O ATOM 0 H GLY A 94 -14.029 -0.089 -2.826 1.00 0.00 H new ATOM 0 HA2 GLY A 94 -14.712 -2.675 -2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 94 -15.438 -1.530 -1.787 1.00 0.00 H new