USER MOD reduce.3.24.130724 H: found=0, std=0, add=651, rem=0, adj=20 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 Set 1.1: A 34 THR OG1 : rot 153:sc= 0.962 USER MOD Set 1.2: A 57 GLN :FLIP amide:sc= -0.182 F(o=0.065,f=0.78) USER MOD Single : A 13 LYS NZ :NH3+ -129:sc= -2.26 (180deg=-3.22!) USER MOD Single : A 14 GLN : amide:sc=-0.00178 K(o=-0.0018,f=-1.1) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -50:sc= 0.343 USER MOD Single : A 39 ASN : amide:sc= -0.328 X(o=-0.33,f=0) USER MOD Single : A 40 MET CE :methyl 169:sc= -0.0473 (180deg=-0.141) USER MOD Single : A 41 MET CE :methyl 155:sc= -1.65 (180deg=-2.79!) USER MOD Single : A 42 HIS :FLIP no HE2:sc= -0.354 F(o=-1.1,f=-0.35) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -33:sc= 0.326 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -4.03! C(o=-6.2!,f=-4!) USER MOD Single : A 59 MET CE :methyl 143:sc= -2.66 (180deg=-3.38!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -1.34 K(o=-1.3,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 USER MOD Single : A 73 THR OG1 : rot 180:sc= -0.837 USER MOD Single : A 74 CYS SG : rot 71:sc= -0.402 USER MOD Single : A 75 GLN : amide:sc= -0.271 K(o=-0.27,f=-1.1) 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 : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 84 GLN : amide:sc= -5.42! C(o=-5.4!,f=-6!) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0223 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 ASN :FLIP amide:sc= -0.055 F(o=-4.1!,f=-0.055) USER MOD Single : A 93 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.637 0.990 -10.819 1.00 0.00 N ATOM 60 CA GLY A 7 -7.646 0.580 -11.796 1.00 0.00 C ATOM 61 C GLY A 7 -6.227 0.778 -11.302 1.00 0.00 C ATOM 62 O GLY A 7 -5.983 0.823 -10.096 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.798 -0.471 -12.044 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.790 1.148 -12.715 1.00 0.00 H new ATOM 66 N ASP A 8 -5.288 0.896 -12.234 1.00 0.00 N ATOM 67 CA ASP A 8 -3.885 1.090 -11.887 1.00 0.00 C ATOM 68 C ASP A 8 -3.672 2.449 -11.227 1.00 0.00 C ATOM 69 O ASP A 8 -4.091 3.479 -11.754 1.00 0.00 O ATOM 70 CB ASP A 8 -3.007 0.970 -13.134 1.00 0.00 C ATOM 71 CG ASP A 8 -3.566 -0.014 -14.142 1.00 0.00 C ATOM 72 OD1 ASP A 8 -3.362 -1.232 -13.958 1.00 0.00 O ATOM 73 OD2 ASP A 8 -4.206 0.434 -15.117 1.00 0.00 O ATOM 0 H ASP A 8 -5.473 0.861 -13.236 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.601 0.313 -11.177 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.910 1.950 -13.602 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.005 0.656 -12.841 1.00 0.00 H new ATOM 78 N VAL A 9 -3.017 2.443 -10.070 1.00 0.00 N ATOM 79 CA VAL A 9 -2.748 3.675 -9.338 1.00 0.00 C ATOM 80 C VAL A 9 -1.250 3.880 -9.140 1.00 0.00 C ATOM 81 O VAL A 9 -0.476 2.923 -9.142 1.00 0.00 O ATOM 82 CB VAL A 9 -3.442 3.674 -7.963 1.00 0.00 C ATOM 83 CG1 VAL A 9 -2.876 4.774 -7.078 1.00 0.00 C ATOM 84 CG2 VAL A 9 -4.946 3.831 -8.126 1.00 0.00 C ATOM 0 H VAL A 9 -2.663 1.599 -9.620 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.148 4.493 -9.937 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.250 2.716 -7.479 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.379 4.758 -6.111 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.808 4.612 -6.935 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.036 5.742 -7.553 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.421 3.828 -7.145 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.161 4.773 -8.630 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.336 3.004 -8.720 1.00 0.00 H new ATOM 94 N PHE A 10 -0.848 5.135 -8.967 1.00 0.00 N ATOM 95 CA PHE A 10 0.558 5.467 -8.768 1.00 0.00 C ATOM 96 C PHE A 10 0.720 6.497 -7.654 1.00 0.00 C ATOM 97 O PHE A 10 0.354 7.661 -7.813 1.00 0.00 O ATOM 98 CB PHE A 10 1.167 6.001 -10.065 1.00 0.00 C ATOM 99 CG PHE A 10 1.366 4.945 -11.114 1.00 0.00 C ATOM 100 CD1 PHE A 10 2.539 4.209 -11.162 1.00 0.00 C ATOM 101 CD2 PHE A 10 0.379 4.687 -12.052 1.00 0.00 C ATOM 102 CE1 PHE A 10 2.725 3.237 -12.126 1.00 0.00 C ATOM 103 CE2 PHE A 10 0.559 3.715 -13.019 1.00 0.00 C ATOM 104 CZ PHE A 10 1.733 2.989 -13.055 1.00 0.00 C ATOM 0 H PHE A 10 -1.476 5.939 -8.961 1.00 0.00 H new ATOM 0 HA PHE A 10 1.083 4.557 -8.477 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.521 6.782 -10.466 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.128 6.465 -9.842 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.317 4.397 -10.437 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.541 5.252 -12.027 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.645 2.672 -12.153 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.217 3.524 -13.745 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.876 2.228 -13.808 1.00 0.00 H new ATOM 114 N ILE A 11 1.271 6.058 -6.527 1.00 0.00 N ATOM 115 CA ILE A 11 1.483 6.942 -5.387 1.00 0.00 C ATOM 116 C ILE A 11 2.876 7.560 -5.422 1.00 0.00 C ATOM 117 O ILE A 11 3.880 6.861 -5.285 1.00 0.00 O ATOM 118 CB ILE A 11 1.299 6.194 -4.053 1.00 0.00 C ATOM 119 CG1 ILE A 11 -0.138 5.686 -3.922 1.00 0.00 C ATOM 120 CG2 ILE A 11 1.656 7.100 -2.884 1.00 0.00 C ATOM 121 CD1 ILE A 11 -1.169 6.792 -3.894 1.00 0.00 C ATOM 0 H ILE A 11 1.578 5.097 -6.379 1.00 0.00 H new ATOM 0 HA ILE A 11 0.736 7.732 -5.457 1.00 0.00 H new ATOM 0 HB ILE A 11 1.970 5.335 -4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.356 5.018 -4.755 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.225 5.096 -3.009 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.521 6.557 -1.948 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.695 7.416 -2.973 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.008 7.976 -2.892 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.165 6.359 -3.800 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.976 7.448 -3.045 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.110 7.368 -4.818 1.00 0.00 H new ATOM 133 N GLU A 12 2.929 8.876 -5.605 1.00 0.00 N ATOM 134 CA GLU A 12 4.201 9.589 -5.657 1.00 0.00 C ATOM 135 C GLU A 12 4.557 10.166 -4.290 1.00 0.00 C ATOM 136 O GLU A 12 3.916 11.102 -3.812 1.00 0.00 O ATOM 137 CB GLU A 12 4.140 10.710 -6.696 1.00 0.00 C ATOM 138 CG GLU A 12 4.448 10.247 -8.110 1.00 0.00 C ATOM 139 CD GLU A 12 4.963 11.368 -8.992 1.00 0.00 C ATOM 140 OE1 GLU A 12 5.712 12.228 -8.483 1.00 0.00 O ATOM 141 OE2 GLU A 12 4.616 11.385 -10.192 1.00 0.00 O ATOM 0 H GLU A 12 2.107 9.469 -5.720 1.00 0.00 H new ATOM 0 HA GLU A 12 4.976 8.878 -5.945 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.146 11.157 -6.678 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.847 11.492 -6.417 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.189 9.449 -8.073 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.547 9.825 -8.554 1.00 0.00 H new ATOM 148 N LYS A 13 5.584 9.600 -3.665 1.00 0.00 N ATOM 149 CA LYS A 13 6.028 10.057 -2.354 1.00 0.00 C ATOM 150 C LYS A 13 7.546 10.201 -2.313 1.00 0.00 C ATOM 151 O LYS A 13 8.220 10.041 -3.330 1.00 0.00 O ATOM 152 CB LYS A 13 5.569 9.080 -1.268 1.00 0.00 C ATOM 153 CG LYS A 13 6.372 7.792 -1.231 1.00 0.00 C ATOM 154 CD LYS A 13 6.271 7.111 0.124 1.00 0.00 C ATOM 155 CE LYS A 13 6.705 5.655 0.051 1.00 0.00 C ATOM 156 NZ LYS A 13 5.981 4.810 1.040 1.00 0.00 N ATOM 0 H LYS A 13 6.125 8.823 -4.046 1.00 0.00 H new ATOM 0 HA LYS A 13 5.582 11.034 -2.168 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.639 9.570 -0.297 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.518 8.839 -1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.013 7.116 -2.007 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.417 8.007 -1.454 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.892 7.641 0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.244 7.168 0.485 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.525 5.273 -0.954 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.778 5.586 0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.667 4.254 1.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.435 5.419 1.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.335 4.167 0.540 1.00 0.00 H new ATOM 170 N GLN A 14 8.076 10.504 -1.132 1.00 0.00 N ATOM 171 CA GLN A 14 9.514 10.669 -0.961 1.00 0.00 C ATOM 172 C GLN A 14 10.103 9.513 -0.158 1.00 0.00 C ATOM 173 O GLN A 14 9.557 9.117 0.872 1.00 0.00 O ATOM 174 CB GLN A 14 9.817 11.996 -0.263 1.00 0.00 C ATOM 175 CG GLN A 14 9.574 13.214 -1.141 1.00 0.00 C ATOM 176 CD GLN A 14 10.157 14.483 -0.552 1.00 0.00 C ATOM 177 OE1 GLN A 14 11.177 14.450 0.138 1.00 0.00 O ATOM 178 NE2 GLN A 14 9.512 15.612 -0.822 1.00 0.00 N ATOM 0 H GLN A 14 7.531 10.640 -0.280 1.00 0.00 H new ATOM 0 HA GLN A 14 9.974 10.673 -1.949 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.201 12.075 0.633 1.00 0.00 H new ATOM 0 HB3 GLN A 14 10.857 11.996 0.064 1.00 0.00 H new ATOM 0 HG2 GLN A 14 10.010 13.041 -2.125 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.502 13.345 -1.286 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.671 15.593 -1.398 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.858 16.498 -0.453 1.00 0.00 H new ATOM 187 N LYS A 15 11.220 8.976 -0.636 1.00 0.00 N ATOM 188 CA LYS A 15 11.884 7.866 0.036 1.00 0.00 C ATOM 189 C LYS A 15 12.216 8.225 1.481 1.00 0.00 C ATOM 190 O LYS A 15 12.633 9.345 1.772 1.00 0.00 O ATOM 191 CB LYS A 15 13.163 7.482 -0.711 1.00 0.00 C ATOM 192 CG LYS A 15 12.921 7.041 -2.145 1.00 0.00 C ATOM 193 CD LYS A 15 14.226 6.870 -2.904 1.00 0.00 C ATOM 194 CE LYS A 15 13.981 6.609 -4.382 1.00 0.00 C ATOM 195 NZ LYS A 15 15.238 6.259 -5.099 1.00 0.00 N ATOM 0 H LYS A 15 11.685 9.292 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 15 11.202 7.016 0.038 1.00 0.00 H new ATOM 0 HB2 LYS A 15 13.843 8.334 -0.712 1.00 0.00 H new ATOM 0 HB3 LYS A 15 13.661 6.677 -0.171 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.371 6.100 -2.149 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.298 7.777 -2.653 1.00 0.00 H new ATOM 0 HD2 LYS A 15 14.836 7.766 -2.788 1.00 0.00 H new ATOM 0 HD3 LYS A 15 14.791 6.042 -2.476 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.262 5.798 -4.493 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.537 7.494 -4.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.029 6.089 -6.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.916 7.043 -5.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 15.649 5.400 -4.680 1.00 0.00 H new ATOM 209 N GLY A 16 12.029 7.266 2.383 1.00 0.00 N ATOM 210 CA GLY A 16 12.315 7.501 3.786 1.00 0.00 C ATOM 211 C GLY A 16 11.057 7.590 4.627 1.00 0.00 C ATOM 212 O GLY A 16 11.037 7.145 5.774 1.00 0.00 O ATOM 0 H GLY A 16 11.685 6.331 2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 16 12.945 6.697 4.165 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.883 8.426 3.888 1.00 0.00 H new ATOM 216 N GLU A 17 10.004 8.167 4.056 1.00 0.00 N ATOM 217 CA GLU A 17 8.737 8.315 4.762 1.00 0.00 C ATOM 218 C GLU A 17 7.782 7.179 4.409 1.00 0.00 C ATOM 219 O GLU A 17 7.930 6.529 3.373 1.00 0.00 O ATOM 220 CB GLU A 17 8.094 9.661 4.425 1.00 0.00 C ATOM 221 CG GLU A 17 7.773 9.830 2.949 1.00 0.00 C ATOM 222 CD GLU A 17 6.549 10.693 2.713 1.00 0.00 C ATOM 223 OE1 GLU A 17 6.454 11.772 3.333 1.00 0.00 O ATOM 224 OE2 GLU A 17 5.685 10.287 1.907 1.00 0.00 O ATOM 0 H GLU A 17 10.004 8.539 3.106 1.00 0.00 H new ATOM 0 HA GLU A 17 8.940 8.276 5.832 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.176 9.770 5.003 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.764 10.462 4.737 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.630 10.275 2.443 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.613 8.849 2.501 1.00 0.00 H new ATOM 231 N ILE A 18 6.803 6.946 5.277 1.00 0.00 N ATOM 232 CA ILE A 18 5.823 5.889 5.056 1.00 0.00 C ATOM 233 C ILE A 18 4.739 6.339 4.082 1.00 0.00 C ATOM 234 O ILE A 18 4.674 7.510 3.706 1.00 0.00 O ATOM 235 CB ILE A 18 5.161 5.451 6.376 1.00 0.00 C ATOM 236 CG1 ILE A 18 4.473 6.641 7.047 1.00 0.00 C ATOM 237 CG2 ILE A 18 6.195 4.835 7.308 1.00 0.00 C ATOM 238 CD1 ILE A 18 3.340 6.244 7.967 1.00 0.00 C ATOM 0 H ILE A 18 6.667 7.474 6.139 1.00 0.00 H new ATOM 0 HA ILE A 18 6.362 5.043 4.630 1.00 0.00 H new ATOM 0 HB ILE A 18 4.406 4.697 6.154 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.212 7.204 7.617 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.088 7.309 6.277 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.712 4.530 8.237 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.643 3.964 6.829 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.971 5.569 7.526 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.899 7.138 8.408 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.581 5.707 7.398 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.723 5.600 8.759 1.00 0.00 H new ATOM 250 N LEU A 19 3.889 5.402 3.678 1.00 0.00 N ATOM 251 CA LEU A 19 2.806 5.701 2.748 1.00 0.00 C ATOM 252 C LEU A 19 1.654 6.403 3.462 1.00 0.00 C ATOM 253 O LEU A 19 0.591 6.619 2.882 1.00 0.00 O ATOM 254 CB LEU A 19 2.304 4.416 2.088 1.00 0.00 C ATOM 255 CG LEU A 19 1.357 4.597 0.901 1.00 0.00 C ATOM 256 CD1 LEU A 19 2.004 5.460 -0.172 1.00 0.00 C ATOM 257 CD2 LEU A 19 0.955 3.245 0.329 1.00 0.00 C ATOM 0 H LEU A 19 3.929 4.428 3.980 1.00 0.00 H new ATOM 0 HA LEU A 19 3.194 6.369 1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.168 3.842 1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.796 3.817 2.844 1.00 0.00 H new ATOM 0 HG LEU A 19 0.458 5.103 1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.315 5.578 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.241 6.440 0.243 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.920 4.982 -0.520 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.281 3.393 -0.515 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.845 2.713 -0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.451 2.660 1.098 1.00 0.00 H new ATOM 269 N GLY A 20 1.876 6.758 4.724 1.00 0.00 N ATOM 270 CA GLY A 20 0.849 7.433 5.495 1.00 0.00 C ATOM 271 C GLY A 20 -0.546 6.948 5.154 1.00 0.00 C ATOM 272 O GLY A 20 -1.431 7.746 4.845 1.00 0.00 O ATOM 0 H GLY A 20 2.748 6.590 5.226 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.035 7.276 6.558 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.911 8.506 5.315 1.00 0.00 H new ATOM 276 N VAL A 21 -0.744 5.635 5.208 1.00 0.00 N ATOM 277 CA VAL A 21 -2.041 5.044 4.901 1.00 0.00 C ATOM 278 C VAL A 21 -2.280 3.785 5.727 1.00 0.00 C ATOM 279 O VAL A 21 -1.358 3.009 5.978 1.00 0.00 O ATOM 280 CB VAL A 21 -2.159 4.693 3.406 1.00 0.00 C ATOM 281 CG1 VAL A 21 -1.528 3.339 3.123 1.00 0.00 C ATOM 282 CG2 VAL A 21 -3.616 4.714 2.968 1.00 0.00 C ATOM 0 H VAL A 21 -0.023 4.960 5.462 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.796 5.789 5.152 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.619 5.445 2.830 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.621 3.109 2.062 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.473 3.365 3.397 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.036 2.572 3.707 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.681 4.464 1.909 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.181 3.985 3.549 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.031 5.708 3.132 1.00 0.00 H new ATOM 292 N VAL A 22 -3.526 3.587 6.147 1.00 0.00 N ATOM 293 CA VAL A 22 -3.888 2.421 6.944 1.00 0.00 C ATOM 294 C VAL A 22 -4.792 1.477 6.158 1.00 0.00 C ATOM 295 O VAL A 22 -5.690 1.917 5.440 1.00 0.00 O ATOM 296 CB VAL A 22 -4.600 2.830 8.247 1.00 0.00 C ATOM 297 CG1 VAL A 22 -4.930 1.604 9.083 1.00 0.00 C ATOM 298 CG2 VAL A 22 -3.745 3.810 9.036 1.00 0.00 C ATOM 0 H VAL A 22 -4.301 4.219 5.948 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.959 1.907 7.193 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.536 3.326 7.989 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.433 1.913 9.999 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.584 0.942 8.516 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.010 1.076 9.334 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.263 4.088 9.954 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.792 3.343 9.285 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.566 4.702 8.436 1.00 0.00 H new ATOM 308 N ILE A 23 -4.548 0.179 6.300 1.00 0.00 N ATOM 309 CA ILE A 23 -5.341 -0.827 5.604 1.00 0.00 C ATOM 310 C ILE A 23 -5.970 -1.808 6.588 1.00 0.00 C ATOM 311 O ILE A 23 -5.491 -1.971 7.711 1.00 0.00 O ATOM 312 CB ILE A 23 -4.491 -1.611 4.587 1.00 0.00 C ATOM 313 CG1 ILE A 23 -3.374 -2.373 5.304 1.00 0.00 C ATOM 314 CG2 ILE A 23 -3.911 -0.668 3.544 1.00 0.00 C ATOM 315 CD1 ILE A 23 -2.904 -3.600 4.555 1.00 0.00 C ATOM 0 H ILE A 23 -3.808 -0.201 6.890 1.00 0.00 H new ATOM 0 HA ILE A 23 -6.129 -0.294 5.071 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.131 -2.333 4.080 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.528 -1.703 5.456 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.725 -2.672 6.292 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.313 -1.237 2.832 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.722 -0.166 3.017 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.282 0.075 4.035 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.112 -4.091 5.121 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.738 -4.289 4.426 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.522 -3.306 3.577 1.00 0.00 H new ATOM 327 N VAL A 24 -7.044 -2.462 6.158 1.00 0.00 N ATOM 328 CA VAL A 24 -7.737 -3.431 6.999 1.00 0.00 C ATOM 329 C VAL A 24 -8.296 -4.580 6.168 1.00 0.00 C ATOM 330 O VAL A 24 -8.274 -4.538 4.939 1.00 0.00 O ATOM 331 CB VAL A 24 -8.887 -2.772 7.783 1.00 0.00 C ATOM 332 CG1 VAL A 24 -8.341 -1.795 8.814 1.00 0.00 C ATOM 333 CG2 VAL A 24 -9.848 -2.074 6.832 1.00 0.00 C ATOM 0 H VAL A 24 -7.453 -2.339 5.232 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.003 -3.821 7.704 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.436 -3.551 8.312 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -9.169 -1.340 9.358 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.696 -2.327 9.514 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.766 -1.018 8.310 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -10.655 -1.614 7.403 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.314 -1.305 6.274 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.265 -2.803 6.137 1.00 0.00 H new ATOM 343 N GLU A 25 -8.797 -5.606 6.849 1.00 0.00 N ATOM 344 CA GLU A 25 -9.362 -6.768 6.173 1.00 0.00 C ATOM 345 C GLU A 25 -10.529 -6.362 5.277 1.00 0.00 C ATOM 346 O GLU A 25 -11.456 -5.683 5.717 1.00 0.00 O ATOM 347 CB GLU A 25 -9.827 -7.806 7.196 1.00 0.00 C ATOM 348 CG GLU A 25 -8.736 -8.245 8.157 1.00 0.00 C ATOM 349 CD GLU A 25 -9.065 -9.549 8.858 1.00 0.00 C ATOM 350 OE1 GLU A 25 -10.051 -9.580 9.623 1.00 0.00 O ATOM 351 OE2 GLU A 25 -8.335 -10.539 8.639 1.00 0.00 O ATOM 0 H GLU A 25 -8.823 -5.656 7.867 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.583 -7.207 5.550 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -10.658 -7.393 7.768 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -10.207 -8.680 6.667 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.799 -8.357 7.611 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.579 -7.466 8.903 1.00 0.00 H new ATOM 358 N SER A 26 -10.474 -6.782 4.017 1.00 0.00 N ATOM 359 CA SER A 26 -11.524 -6.459 3.057 1.00 0.00 C ATOM 360 C SER A 26 -12.675 -7.455 3.156 1.00 0.00 C ATOM 361 O SER A 26 -13.365 -7.723 2.174 1.00 0.00 O ATOM 362 CB SER A 26 -10.959 -6.455 1.635 1.00 0.00 C ATOM 363 OG SER A 26 -11.867 -5.852 0.729 1.00 0.00 O ATOM 0 H SER A 26 -9.714 -7.346 3.637 1.00 0.00 H new ATOM 0 HA SER A 26 -11.905 -5.465 3.292 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.011 -5.917 1.618 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.750 -7.477 1.320 1.00 0.00 H new ATOM 0 HG SER A 26 -12.757 -6.245 0.848 1.00 0.00 H new ATOM 437 N LEU A 32 -12.985 -10.440 -3.663 1.00 0.00 N ATOM 438 CA LEU A 32 -11.586 -10.750 -3.392 1.00 0.00 C ATOM 439 C LEU A 32 -11.115 -10.067 -2.112 1.00 0.00 C ATOM 440 O LEU A 32 -10.734 -8.896 -2.108 1.00 0.00 O ATOM 441 CB LEU A 32 -10.710 -10.315 -4.568 1.00 0.00 C ATOM 442 CG LEU A 32 -10.627 -11.292 -5.741 1.00 0.00 C ATOM 443 CD1 LEU A 32 -10.003 -12.607 -5.297 1.00 0.00 C ATOM 444 CD2 LEU A 32 -12.007 -11.529 -6.337 1.00 0.00 C ATOM 0 HA LEU A 32 -11.497 -11.828 -3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.085 -9.362 -4.941 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.701 -10.138 -4.197 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.992 -10.853 -6.510 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -9.952 -13.290 -6.145 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.998 -12.423 -4.918 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.612 -13.051 -4.509 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.928 -12.227 -7.171 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.666 -11.946 -5.575 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.417 -10.584 -6.693 1.00 0.00 H new ATOM 456 N PRO A 33 -11.137 -10.815 -0.999 1.00 0.00 N ATOM 457 CA PRO A 33 -10.713 -10.304 0.307 1.00 0.00 C ATOM 458 C PRO A 33 -9.207 -10.070 0.377 1.00 0.00 C ATOM 459 O PRO A 33 -8.441 -10.981 0.690 1.00 0.00 O ATOM 460 CB PRO A 33 -11.127 -11.415 1.275 1.00 0.00 C ATOM 461 CG PRO A 33 -11.150 -12.651 0.444 1.00 0.00 C ATOM 462 CD PRO A 33 -11.578 -12.218 -0.931 1.00 0.00 C ATOM 0 HA PRO A 33 -11.162 -9.336 0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.420 -11.505 2.100 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -12.105 -11.214 1.714 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.167 -13.121 0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.843 -13.385 0.855 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.111 -12.824 -1.707 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.656 -12.307 -1.063 1.00 0.00 H new ATOM 470 N THR A 34 -8.789 -8.842 0.084 1.00 0.00 N ATOM 471 CA THR A 34 -7.376 -8.489 0.113 1.00 0.00 C ATOM 472 C THR A 34 -7.086 -7.471 1.210 1.00 0.00 C ATOM 473 O THR A 34 -6.550 -7.815 2.263 1.00 0.00 O ATOM 474 CB THR A 34 -6.912 -7.916 -1.240 1.00 0.00 C ATOM 475 OG1 THR A 34 -7.661 -6.737 -1.555 1.00 0.00 O ATOM 476 CG2 THR A 34 -7.082 -8.943 -2.349 1.00 0.00 C ATOM 0 H THR A 34 -9.410 -8.076 -0.176 1.00 0.00 H new ATOM 0 HA THR A 34 -6.825 -9.407 0.318 1.00 0.00 H new ATOM 0 HB THR A 34 -5.855 -7.663 -1.160 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.123 -6.151 -2.128 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.748 -8.516 -3.295 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.487 -9.827 -2.120 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.133 -9.223 -2.428 1.00 0.00 H new ATOM 484 N VAL A 35 -7.444 -6.216 0.956 1.00 0.00 N ATOM 485 CA VAL A 35 -7.224 -5.148 1.923 1.00 0.00 C ATOM 486 C VAL A 35 -7.805 -3.829 1.427 1.00 0.00 C ATOM 487 O VAL A 35 -7.726 -3.512 0.239 1.00 0.00 O ATOM 488 CB VAL A 35 -5.724 -4.957 2.217 1.00 0.00 C ATOM 489 CG1 VAL A 35 -5.292 -5.835 3.382 1.00 0.00 C ATOM 490 CG2 VAL A 35 -4.896 -5.258 0.977 1.00 0.00 C ATOM 0 H VAL A 35 -7.888 -5.915 0.088 1.00 0.00 H new ATOM 0 HA VAL A 35 -7.732 -5.443 2.841 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.556 -3.917 2.495 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.230 -5.687 3.575 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.863 -5.567 4.271 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.473 -6.881 3.136 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.839 -5.118 1.203 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.067 -6.289 0.666 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -5.188 -4.583 0.172 1.00 0.00 H new ATOM 500 N ILE A 36 -8.388 -3.064 2.343 1.00 0.00 N ATOM 501 CA ILE A 36 -8.981 -1.778 1.998 1.00 0.00 C ATOM 502 C ILE A 36 -8.457 -0.670 2.905 1.00 0.00 C ATOM 503 O ILE A 36 -8.072 -0.919 4.048 1.00 0.00 O ATOM 504 CB ILE A 36 -10.518 -1.822 2.097 1.00 0.00 C ATOM 505 CG1 ILE A 36 -10.948 -2.544 3.375 1.00 0.00 C ATOM 506 CG2 ILE A 36 -11.107 -2.505 0.872 1.00 0.00 C ATOM 507 CD1 ILE A 36 -12.434 -2.459 3.646 1.00 0.00 C ATOM 0 H ILE A 36 -8.463 -3.312 3.330 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.697 -1.566 0.967 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.895 -0.800 2.136 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -10.659 -3.593 3.305 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.408 -2.120 4.221 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -12.194 -2.529 0.956 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -10.824 -1.952 -0.024 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.726 -3.524 0.805 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.667 -2.993 4.567 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -12.726 -1.414 3.748 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -12.981 -2.909 2.818 1.00 0.00 H new ATOM 519 N ILE A 37 -8.447 0.555 2.389 1.00 0.00 N ATOM 520 CA ILE A 37 -7.972 1.702 3.154 1.00 0.00 C ATOM 521 C ILE A 37 -8.907 2.011 4.318 1.00 0.00 C ATOM 522 O ILE A 37 -10.067 2.371 4.118 1.00 0.00 O ATOM 523 CB ILE A 37 -7.843 2.954 2.267 1.00 0.00 C ATOM 524 CG1 ILE A 37 -7.107 2.615 0.970 1.00 0.00 C ATOM 525 CG2 ILE A 37 -7.120 4.062 3.019 1.00 0.00 C ATOM 526 CD1 ILE A 37 -8.025 2.178 -0.150 1.00 0.00 C ATOM 0 H ILE A 37 -8.762 0.779 1.445 1.00 0.00 H new ATOM 0 HA ILE A 37 -6.988 1.438 3.542 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.843 3.305 2.012 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.540 3.488 0.645 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.386 1.822 1.168 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -7.036 4.941 2.380 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.682 4.319 3.917 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.123 3.721 3.300 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.434 1.954 -1.038 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.573 1.287 0.156 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.730 2.978 -0.376 1.00 0.00 H new ATOM 538 N ALA A 38 -8.394 1.869 5.536 1.00 0.00 N ATOM 539 CA ALA A 38 -9.181 2.136 6.733 1.00 0.00 C ATOM 540 C ALA A 38 -9.087 3.604 7.135 1.00 0.00 C ATOM 541 O ALA A 38 -10.004 4.150 7.748 1.00 0.00 O ATOM 542 CB ALA A 38 -8.723 1.243 7.877 1.00 0.00 C ATOM 0 H ALA A 38 -7.436 1.570 5.719 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.224 1.913 6.509 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.320 1.454 8.764 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.848 0.198 7.595 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.672 1.437 8.092 1.00 0.00 H new ATOM 548 N ASN A 39 -7.972 4.238 6.786 1.00 0.00 N ATOM 549 CA ASN A 39 -7.758 5.644 7.113 1.00 0.00 C ATOM 550 C ASN A 39 -6.537 6.192 6.381 1.00 0.00 C ATOM 551 O ASN A 39 -5.624 5.445 6.029 1.00 0.00 O ATOM 552 CB ASN A 39 -7.582 5.817 8.623 1.00 0.00 C ATOM 553 CG ASN A 39 -8.035 7.182 9.104 1.00 0.00 C ATOM 554 OD1 ASN A 39 -9.150 7.338 9.604 1.00 0.00 O ATOM 555 ND2 ASN A 39 -7.170 8.178 8.956 1.00 0.00 N ATOM 0 H ASN A 39 -7.203 3.801 6.277 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.635 6.204 6.790 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.149 5.045 9.143 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.533 5.672 8.883 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -7.418 9.119 9.262 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.257 8.002 8.536 1.00 0.00 H new ATOM 562 N MET A 40 -6.527 7.502 6.156 1.00 0.00 N ATOM 563 CA MET A 40 -5.417 8.151 5.468 1.00 0.00 C ATOM 564 C MET A 40 -4.726 9.158 6.381 1.00 0.00 C ATOM 565 O MET A 40 -5.383 9.924 7.086 1.00 0.00 O ATOM 566 CB MET A 40 -5.913 8.850 4.201 1.00 0.00 C ATOM 567 CG MET A 40 -6.167 7.899 3.042 1.00 0.00 C ATOM 568 SD MET A 40 -6.582 8.762 1.514 1.00 0.00 S ATOM 569 CE MET A 40 -8.289 8.266 1.299 1.00 0.00 C ATOM 0 H MET A 40 -7.275 8.135 6.440 1.00 0.00 H new ATOM 0 HA MET A 40 -4.695 7.383 5.191 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.834 9.386 4.429 1.00 0.00 H new ATOM 0 HB3 MET A 40 -5.178 9.594 3.895 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.281 7.286 2.879 1.00 0.00 H new ATOM 0 HG3 MET A 40 -6.980 7.221 3.304 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.746 8.866 0.512 1.00 0.00 H new ATOM 0 HE2 MET A 40 -8.330 7.213 1.022 1.00 0.00 H new ATOM 0 HE3 MET A 40 -8.832 8.417 2.232 1.00 0.00 H new ATOM 579 N MET A 41 -3.397 9.151 6.364 1.00 0.00 N ATOM 580 CA MET A 41 -2.617 10.065 7.191 1.00 0.00 C ATOM 581 C MET A 41 -2.889 11.515 6.802 1.00 0.00 C ATOM 582 O MET A 41 -2.780 11.886 5.633 1.00 0.00 O ATOM 583 CB MET A 41 -1.124 9.761 7.057 1.00 0.00 C ATOM 584 CG MET A 41 -0.290 10.290 8.212 1.00 0.00 C ATOM 585 SD MET A 41 -0.478 9.307 9.712 1.00 0.00 S ATOM 586 CE MET A 41 0.357 7.796 9.234 1.00 0.00 C ATOM 0 H MET A 41 -2.838 8.523 5.787 1.00 0.00 H new ATOM 0 HA MET A 41 -2.917 9.922 8.229 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.986 8.682 6.985 1.00 0.00 H new ATOM 0 HB3 MET A 41 -0.756 10.193 6.126 1.00 0.00 H new ATOM 0 HG2 MET A 41 0.760 10.304 7.920 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.576 11.321 8.420 1.00 0.00 H new ATOM 0 HE1 MET A 41 0.719 7.283 10.125 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.339 7.149 8.700 1.00 0.00 H new ATOM 0 HE3 MET A 41 1.200 8.036 8.586 1.00 0.00 H new ATOM 596 N HIS A 42 -3.244 12.331 7.790 1.00 0.00 N ATOM 597 CA HIS A 42 -3.532 13.741 7.551 1.00 0.00 C ATOM 598 C HIS A 42 -2.280 14.479 7.088 1.00 0.00 C ATOM 599 O HIS A 42 -1.656 15.208 7.858 1.00 0.00 O ATOM 600 CB HIS A 42 -4.083 14.393 8.820 1.00 0.00 C ATOM 601 CG HIS A 42 -3.369 13.974 10.067 1.00 0.00 C ATOM 602 ND1 HIS A 42 -2.078 13.621 10.273 1.00 0.00 N flip ATOM 603 CD2 HIS A 42 -3.990 13.879 11.295 1.00 0.00 C flip ATOM 604 CE1 HIS A 42 -1.944 13.324 11.607 1.00 0.00 C flip ATOM 605 NE2 HIS A 42 -3.112 13.489 12.201 1.00 0.00 N flip ATOM 0 H HIS A 42 -3.339 12.040 8.763 1.00 0.00 H new ATOM 0 HA HIS A 42 -4.283 13.805 6.764 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -4.017 15.476 8.720 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -5.140 14.146 8.916 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -1.342 13.583 9.568 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -5.032 14.091 11.486 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.032 13.007 12.091 1.00 0.00 H new ATOM 614 N GLY A 43 -1.917 14.285 5.823 1.00 0.00 N ATOM 615 CA GLY A 43 -0.741 14.939 5.280 1.00 0.00 C ATOM 616 C GLY A 43 0.255 13.953 4.702 1.00 0.00 C ATOM 617 O GLY A 43 1.418 14.290 4.487 1.00 0.00 O ATOM 0 H GLY A 43 -2.417 13.687 5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.045 15.641 4.504 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.258 15.521 6.065 1.00 0.00 H new ATOM 621 N GLY A 44 -0.202 12.730 4.452 1.00 0.00 N ATOM 622 CA GLY A 44 0.671 11.710 3.900 1.00 0.00 C ATOM 623 C GLY A 44 0.614 11.655 2.387 1.00 0.00 C ATOM 624 O GLY A 44 -0.092 12.432 1.742 1.00 0.00 O ATOM 0 H GLY A 44 -1.161 12.427 4.622 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.696 11.904 4.215 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.391 10.738 4.307 1.00 0.00 H new ATOM 628 N PRO A 45 1.371 10.720 1.795 1.00 0.00 N ATOM 629 CA PRO A 45 1.422 10.545 0.341 1.00 0.00 C ATOM 630 C PRO A 45 0.120 9.985 -0.221 1.00 0.00 C ATOM 631 O PRO A 45 -0.295 10.341 -1.324 1.00 0.00 O ATOM 632 CB PRO A 45 2.563 9.545 0.143 1.00 0.00 C ATOM 633 CG PRO A 45 2.629 8.787 1.424 1.00 0.00 C ATOM 634 CD PRO A 45 2.237 9.760 2.501 1.00 0.00 C ATOM 0 HA PRO A 45 1.572 11.492 -0.178 1.00 0.00 H new ATOM 0 HB2 PRO A 45 2.367 8.882 -0.700 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.504 10.054 -0.065 1.00 0.00 H new ATOM 0 HG2 PRO A 45 1.954 7.931 1.406 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.633 8.398 1.596 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.708 9.266 3.316 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.108 10.250 2.937 1.00 0.00 H new ATOM 642 N ALA A 46 -0.522 9.109 0.544 1.00 0.00 N ATOM 643 CA ALA A 46 -1.778 8.502 0.123 1.00 0.00 C ATOM 644 C ALA A 46 -2.929 9.498 0.223 1.00 0.00 C ATOM 645 O ALA A 46 -3.843 9.488 -0.601 1.00 0.00 O ATOM 646 CB ALA A 46 -2.074 7.266 0.960 1.00 0.00 C ATOM 0 H ALA A 46 -0.192 8.804 1.460 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.677 8.205 -0.921 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.015 6.823 0.634 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.270 6.541 0.836 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.150 7.547 2.010 1.00 0.00 H new ATOM 652 N GLU A 47 -2.878 10.355 1.238 1.00 0.00 N ATOM 653 CA GLU A 47 -3.918 11.356 1.444 1.00 0.00 C ATOM 654 C GLU A 47 -3.838 12.451 0.385 1.00 0.00 C ATOM 655 O GLU A 47 -4.854 13.014 -0.022 1.00 0.00 O ATOM 656 CB GLU A 47 -3.794 11.972 2.840 1.00 0.00 C ATOM 657 CG GLU A 47 -4.692 13.179 3.054 1.00 0.00 C ATOM 658 CD GLU A 47 -6.050 12.803 3.614 1.00 0.00 C ATOM 659 OE1 GLU A 47 -6.795 12.075 2.926 1.00 0.00 O ATOM 660 OE2 GLU A 47 -6.367 13.238 4.741 1.00 0.00 O ATOM 0 H GLU A 47 -2.129 10.376 1.930 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.885 10.861 1.357 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.035 11.214 3.585 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.758 12.266 3.008 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.202 13.875 3.735 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.826 13.701 2.106 1.00 0.00 H new ATOM 667 N LYS A 48 -2.621 12.749 -0.059 1.00 0.00 N ATOM 668 CA LYS A 48 -2.405 13.776 -1.072 1.00 0.00 C ATOM 669 C LYS A 48 -2.577 13.201 -2.474 1.00 0.00 C ATOM 670 O LYS A 48 -3.060 13.881 -3.379 1.00 0.00 O ATOM 671 CB LYS A 48 -1.008 14.381 -0.924 1.00 0.00 C ATOM 672 CG LYS A 48 -0.927 15.477 0.124 1.00 0.00 C ATOM 673 CD LYS A 48 0.503 15.949 0.329 1.00 0.00 C ATOM 674 CE LYS A 48 1.259 15.035 1.282 1.00 0.00 C ATOM 675 NZ LYS A 48 2.559 15.628 1.704 1.00 0.00 N ATOM 0 H LYS A 48 -1.769 12.293 0.267 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.150 14.558 -0.926 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.304 13.590 -0.665 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.693 14.786 -1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.549 16.319 -0.180 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.328 15.109 1.068 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.018 15.982 -0.631 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.499 16.965 0.723 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.646 14.840 2.162 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.438 14.074 0.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.044 14.975 2.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.154 15.790 0.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.387 16.533 2.187 1.00 0.00 H new ATOM 689 N SER A 49 -2.178 11.945 -2.647 1.00 0.00 N ATOM 690 CA SER A 49 -2.285 11.279 -3.940 1.00 0.00 C ATOM 691 C SER A 49 -3.710 11.364 -4.477 1.00 0.00 C ATOM 692 O SER A 49 -3.925 11.617 -5.662 1.00 0.00 O ATOM 693 CB SER A 49 -1.859 9.815 -3.820 1.00 0.00 C ATOM 694 OG SER A 49 -2.723 9.101 -2.953 1.00 0.00 O ATOM 0 H SER A 49 -1.777 11.368 -1.908 1.00 0.00 H new ATOM 0 HA SER A 49 -1.621 11.786 -4.639 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.863 9.350 -4.806 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.837 9.760 -3.446 1.00 0.00 H new ATOM 0 HG SER A 49 -3.046 9.700 -2.247 1.00 0.00 H new ATOM 700 N GLY A 50 -4.683 11.149 -3.596 1.00 0.00 N ATOM 701 CA GLY A 50 -6.075 11.205 -4.000 1.00 0.00 C ATOM 702 C GLY A 50 -6.429 10.134 -5.013 1.00 0.00 C ATOM 703 O GLY A 50 -7.454 10.222 -5.689 1.00 0.00 O ATOM 0 H GLY A 50 -4.531 10.937 -2.610 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -6.710 11.093 -3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -6.288 12.186 -4.424 1.00 0.00 H new ATOM 707 N LYS A 51 -5.578 9.119 -5.120 1.00 0.00 N ATOM 708 CA LYS A 51 -5.804 8.026 -6.058 1.00 0.00 C ATOM 709 C LYS A 51 -6.743 6.982 -5.461 1.00 0.00 C ATOM 710 O LYS A 51 -7.431 6.263 -6.187 1.00 0.00 O ATOM 711 CB LYS A 51 -4.475 7.371 -6.440 1.00 0.00 C ATOM 712 CG LYS A 51 -3.416 8.363 -6.889 1.00 0.00 C ATOM 713 CD LYS A 51 -3.466 8.590 -8.391 1.00 0.00 C ATOM 714 CE LYS A 51 -4.428 9.711 -8.753 1.00 0.00 C ATOM 715 NZ LYS A 51 -4.399 10.017 -10.210 1.00 0.00 N ATOM 0 H LYS A 51 -4.725 9.031 -4.568 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.269 8.439 -6.953 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -4.097 6.810 -5.585 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.650 6.652 -7.240 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.562 9.311 -6.372 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.429 7.995 -6.608 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.468 8.833 -8.757 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.773 7.670 -8.889 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.440 9.430 -8.461 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -4.171 10.607 -8.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.068 10.786 -10.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.439 10.310 -10.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.669 9.169 -10.748 1.00 0.00 H new ATOM 729 N LEU A 52 -6.769 6.906 -4.135 1.00 0.00 N ATOM 730 CA LEU A 52 -7.625 5.951 -3.440 1.00 0.00 C ATOM 731 C LEU A 52 -8.675 6.672 -2.600 1.00 0.00 C ATOM 732 O LEU A 52 -8.734 7.901 -2.583 1.00 0.00 O ATOM 733 CB LEU A 52 -6.784 5.035 -2.550 1.00 0.00 C ATOM 734 CG LEU A 52 -5.471 5.623 -2.031 1.00 0.00 C ATOM 735 CD1 LEU A 52 -4.519 5.900 -3.184 1.00 0.00 C ATOM 736 CD2 LEU A 52 -5.734 6.894 -1.237 1.00 0.00 C ATOM 0 H LEU A 52 -6.207 7.494 -3.520 1.00 0.00 H new ATOM 0 HA LEU A 52 -8.137 5.348 -4.189 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -7.389 4.738 -1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.556 4.128 -3.109 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.004 4.894 -1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.590 6.318 -2.796 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.306 4.970 -3.712 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.977 6.611 -3.872 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.789 7.299 -0.875 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -6.222 7.629 -1.877 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.380 6.666 -0.389 1.00 0.00 H new ATOM 748 N ASN A 53 -9.500 5.898 -1.902 1.00 0.00 N ATOM 749 CA ASN A 53 -10.546 6.463 -1.058 1.00 0.00 C ATOM 750 C ASN A 53 -10.947 5.484 0.041 1.00 0.00 C ATOM 751 O ASN A 53 -10.907 4.268 -0.152 1.00 0.00 O ATOM 752 CB ASN A 53 -11.769 6.829 -1.901 1.00 0.00 C ATOM 753 CG ASN A 53 -11.399 7.212 -3.321 1.00 0.00 C ATOM 754 OD1 ASN A 53 -10.827 6.267 -4.058 1.00 0.00 O flip ATOM 755 ND2 ASN A 53 -11.625 8.343 -3.750 1.00 0.00 N flip ATOM 0 H ASN A 53 -9.464 4.879 -1.904 1.00 0.00 H new ATOM 0 HA ASN A 53 -10.152 7.365 -0.590 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -12.458 5.984 -1.923 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -12.297 7.658 -1.430 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -12.067 9.038 -3.148 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -11.371 8.585 -4.708 1.00 0.00 H new ATOM 762 N ILE A 54 -11.333 6.021 1.194 1.00 0.00 N ATOM 763 CA ILE A 54 -11.743 5.195 2.322 1.00 0.00 C ATOM 764 C ILE A 54 -12.756 4.140 1.892 1.00 0.00 C ATOM 765 O ILE A 54 -13.920 4.448 1.641 1.00 0.00 O ATOM 766 CB ILE A 54 -12.353 6.046 3.451 1.00 0.00 C ATOM 767 CG1 ILE A 54 -11.376 7.144 3.876 1.00 0.00 C ATOM 768 CG2 ILE A 54 -12.720 5.168 4.638 1.00 0.00 C ATOM 769 CD1 ILE A 54 -10.088 6.613 4.466 1.00 0.00 C ATOM 0 H ILE A 54 -11.370 7.025 1.371 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.845 4.702 2.694 1.00 0.00 H new ATOM 0 HB ILE A 54 -13.262 6.518 3.079 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -11.141 7.764 3.011 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.863 7.789 4.608 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -13.150 5.785 5.427 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -13.448 4.419 4.325 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.826 4.670 5.013 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -9.444 7.447 4.744 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -10.312 6.016 5.350 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -9.579 5.992 3.729 1.00 0.00 H new ATOM 781 N GLY A 55 -12.305 2.892 1.811 1.00 0.00 N ATOM 782 CA GLY A 55 -13.185 1.809 1.412 1.00 0.00 C ATOM 783 C GLY A 55 -12.647 1.030 0.229 1.00 0.00 C ATOM 784 O GLY A 55 -12.961 -0.148 0.057 1.00 0.00 O ATOM 0 H GLY A 55 -11.346 2.612 2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.328 1.132 2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.165 2.215 1.160 1.00 0.00 H new ATOM 788 N ASP A 56 -11.836 1.688 -0.592 1.00 0.00 N ATOM 789 CA ASP A 56 -11.253 1.050 -1.766 1.00 0.00 C ATOM 790 C ASP A 56 -10.314 -0.081 -1.361 1.00 0.00 C ATOM 791 O ASP A 56 -9.619 0.010 -0.349 1.00 0.00 O ATOM 792 CB ASP A 56 -10.498 2.079 -2.610 1.00 0.00 C ATOM 793 CG ASP A 56 -11.379 2.722 -3.664 1.00 0.00 C ATOM 794 OD1 ASP A 56 -12.269 3.513 -3.290 1.00 0.00 O ATOM 795 OD2 ASP A 56 -11.178 2.433 -4.862 1.00 0.00 O ATOM 0 H ASP A 56 -11.567 2.664 -0.466 1.00 0.00 H new ATOM 0 HA ASP A 56 -12.064 0.629 -2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.093 2.853 -1.958 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.650 1.595 -3.095 1.00 0.00 H new ATOM 800 N GLN A 57 -10.300 -1.146 -2.156 1.00 0.00 N ATOM 801 CA GLN A 57 -9.447 -2.295 -1.878 1.00 0.00 C ATOM 802 C GLN A 57 -8.318 -2.395 -2.898 1.00 0.00 C ATOM 803 O GLN A 57 -8.484 -2.023 -4.060 1.00 0.00 O ATOM 804 CB GLN A 57 -10.273 -3.583 -1.886 1.00 0.00 C ATOM 805 CG GLN A 57 -10.325 -4.264 -3.244 1.00 0.00 C ATOM 806 CD GLN A 57 -11.488 -5.228 -3.370 1.00 0.00 C ATOM 807 OE1 GLN A 57 -11.341 -6.413 -2.790 1.00 0.00 O flip ATOM 808 NE2 GLN A 57 -12.509 -4.911 -3.981 1.00 0.00 N flip ATOM 0 H GLN A 57 -10.869 -1.237 -2.997 1.00 0.00 H new ATOM 0 HA GLN A 57 -9.008 -2.159 -0.890 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -9.855 -4.277 -1.157 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -11.289 -3.355 -1.564 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -10.401 -3.506 -4.024 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -9.392 -4.802 -3.412 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -12.580 -3.989 -4.412 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -13.284 -5.570 -4.056 1.00 0.00 H new ATOM 817 N ILE A 58 -7.171 -2.899 -2.456 1.00 0.00 N ATOM 818 CA ILE A 58 -6.015 -3.047 -3.331 1.00 0.00 C ATOM 819 C ILE A 58 -5.937 -4.459 -3.904 1.00 0.00 C ATOM 820 O ILE A 58 -5.744 -5.427 -3.170 1.00 0.00 O ATOM 821 CB ILE A 58 -4.702 -2.734 -2.589 1.00 0.00 C ATOM 822 CG1 ILE A 58 -4.846 -1.444 -1.777 1.00 0.00 C ATOM 823 CG2 ILE A 58 -3.550 -2.620 -3.575 1.00 0.00 C ATOM 824 CD1 ILE A 58 -3.656 -1.154 -0.889 1.00 0.00 C ATOM 0 H ILE A 58 -7.017 -3.212 -1.497 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.142 -2.333 -4.144 1.00 0.00 H new ATOM 0 HB ILE A 58 -4.486 -3.552 -1.902 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -4.991 -0.608 -2.461 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -5.742 -1.511 -1.160 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -2.629 -2.399 -3.035 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.437 -3.561 -4.113 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -3.756 -1.819 -4.284 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -3.827 -0.226 -0.344 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.523 -1.972 -0.181 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.760 -1.055 -1.502 1.00 0.00 H new ATOM 836 N MET A 59 -6.086 -4.566 -5.220 1.00 0.00 N ATOM 837 CA MET A 59 -6.030 -5.860 -5.892 1.00 0.00 C ATOM 838 C MET A 59 -4.627 -6.453 -5.812 1.00 0.00 C ATOM 839 O MET A 59 -4.461 -7.651 -5.583 1.00 0.00 O ATOM 840 CB MET A 59 -6.453 -5.717 -7.355 1.00 0.00 C ATOM 841 CG MET A 59 -7.955 -5.823 -7.566 1.00 0.00 C ATOM 842 SD MET A 59 -8.494 -7.514 -7.887 1.00 0.00 S ATOM 843 CE MET A 59 -8.629 -8.149 -6.218 1.00 0.00 C ATOM 0 H MET A 59 -6.246 -3.774 -5.842 1.00 0.00 H new ATOM 0 HA MET A 59 -6.720 -6.535 -5.386 1.00 0.00 H new ATOM 0 HB2 MET A 59 -6.108 -4.754 -7.732 1.00 0.00 H new ATOM 0 HB3 MET A 59 -5.956 -6.487 -7.945 1.00 0.00 H new ATOM 0 HG2 MET A 59 -8.470 -5.443 -6.683 1.00 0.00 H new ATOM 0 HG3 MET A 59 -8.246 -5.188 -8.403 1.00 0.00 H new ATOM 0 HE1 MET A 59 -9.484 -8.822 -6.153 1.00 0.00 H new ATOM 0 HE2 MET A 59 -7.720 -8.692 -5.961 1.00 0.00 H new ATOM 0 HE3 MET A 59 -8.765 -7.320 -5.523 1.00 0.00 H new ATOM 853 N SER A 60 -3.620 -5.606 -6.002 1.00 0.00 N ATOM 854 CA SER A 60 -2.231 -6.048 -5.955 1.00 0.00 C ATOM 855 C SER A 60 -1.296 -4.875 -5.676 1.00 0.00 C ATOM 856 O SER A 60 -1.722 -3.720 -5.655 1.00 0.00 O ATOM 857 CB SER A 60 -1.843 -6.721 -7.273 1.00 0.00 C ATOM 858 OG SER A 60 -2.153 -5.892 -8.380 1.00 0.00 O ATOM 0 H SER A 60 -3.740 -4.611 -6.190 1.00 0.00 H new ATOM 0 HA SER A 60 -2.133 -6.769 -5.144 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.776 -6.945 -7.270 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.368 -7.671 -7.368 1.00 0.00 H new ATOM 0 HG SER A 60 -1.894 -6.344 -9.210 1.00 0.00 H new ATOM 864 N ILE A 61 -0.021 -5.180 -5.462 1.00 0.00 N ATOM 865 CA ILE A 61 0.974 -4.152 -5.186 1.00 0.00 C ATOM 866 C ILE A 61 2.206 -4.328 -6.067 1.00 0.00 C ATOM 867 O ILE A 61 3.011 -5.232 -5.852 1.00 0.00 O ATOM 868 CB ILE A 61 1.407 -4.171 -3.708 1.00 0.00 C ATOM 869 CG1 ILE A 61 0.231 -3.795 -2.804 1.00 0.00 C ATOM 870 CG2 ILE A 61 2.576 -3.223 -3.486 1.00 0.00 C ATOM 871 CD1 ILE A 61 0.478 -4.084 -1.340 1.00 0.00 C ATOM 0 H ILE A 61 0.347 -6.131 -5.474 1.00 0.00 H new ATOM 0 HA ILE A 61 0.506 -3.193 -5.407 1.00 0.00 H new ATOM 0 HB ILE A 61 1.729 -5.180 -3.453 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.015 -2.733 -2.925 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.655 -4.340 -3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.870 -3.248 -2.437 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.418 -3.532 -4.106 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.279 -2.210 -3.756 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.397 -3.793 -0.759 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.664 -5.150 -1.206 1.00 0.00 H new ATOM 0 HD13 ILE A 61 1.345 -3.518 -0.999 1.00 0.00 H new ATOM 883 N ASN A 62 2.346 -3.455 -7.059 1.00 0.00 N ATOM 884 CA ASN A 62 3.481 -3.512 -7.973 1.00 0.00 C ATOM 885 C ASN A 62 3.549 -4.867 -8.671 1.00 0.00 C ATOM 886 O ASN A 62 4.618 -5.306 -9.094 1.00 0.00 O ATOM 887 CB ASN A 62 4.785 -3.249 -7.218 1.00 0.00 C ATOM 888 CG ASN A 62 5.068 -1.768 -7.051 1.00 0.00 C ATOM 889 OD1 ASN A 62 4.487 -0.932 -7.743 1.00 0.00 O ATOM 890 ND2 ASN A 62 5.964 -1.438 -6.129 1.00 0.00 N ATOM 0 H ASN A 62 1.688 -2.700 -7.251 1.00 0.00 H new ATOM 0 HA ASN A 62 3.345 -2.739 -8.730 1.00 0.00 H new ATOM 0 HB2 ASN A 62 4.734 -3.719 -6.236 1.00 0.00 H new ATOM 0 HB3 ASN A 62 5.612 -3.716 -7.753 1.00 0.00 H new ATOM 0 HD21 ASN A 62 6.196 -0.457 -5.971 1.00 0.00 H new ATOM 0 HD22 ASN A 62 6.421 -2.165 -5.579 1.00 0.00 H new ATOM 897 N GLY A 63 2.400 -5.526 -8.788 1.00 0.00 N ATOM 898 CA GLY A 63 2.351 -6.824 -9.435 1.00 0.00 C ATOM 899 C GLY A 63 2.344 -7.968 -8.441 1.00 0.00 C ATOM 900 O GLY A 63 2.581 -9.120 -8.805 1.00 0.00 O ATOM 0 H GLY A 63 1.502 -5.184 -8.446 1.00 0.00 H new ATOM 0 HA2 GLY A 63 1.458 -6.883 -10.058 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.210 -6.928 -10.098 1.00 0.00 H new ATOM 904 N THR A 64 2.074 -7.651 -7.178 1.00 0.00 N ATOM 905 CA THR A 64 2.040 -8.660 -6.127 1.00 0.00 C ATOM 906 C THR A 64 0.631 -8.826 -5.570 1.00 0.00 C ATOM 907 O THR A 64 0.232 -8.119 -4.645 1.00 0.00 O ATOM 908 CB THR A 64 2.997 -8.303 -4.974 1.00 0.00 C ATOM 909 OG1 THR A 64 4.346 -8.261 -5.453 1.00 0.00 O ATOM 910 CG2 THR A 64 2.886 -9.316 -3.845 1.00 0.00 C ATOM 0 H THR A 64 1.876 -6.703 -6.859 1.00 0.00 H new ATOM 0 HA THR A 64 2.362 -9.598 -6.579 1.00 0.00 H new ATOM 0 HB THR A 64 2.717 -7.322 -4.589 1.00 0.00 H new ATOM 0 HG1 THR A 64 4.948 -8.032 -4.715 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.571 -9.043 -3.042 1.00 0.00 H new ATOM 0 HG22 THR A 64 1.865 -9.325 -3.463 1.00 0.00 H new ATOM 0 HG23 THR A 64 3.142 -10.307 -4.219 1.00 0.00 H new ATOM 918 N SER A 65 -0.118 -9.766 -6.137 1.00 0.00 N ATOM 919 CA SER A 65 -1.485 -10.023 -5.698 1.00 0.00 C ATOM 920 C SER A 65 -1.539 -10.239 -4.189 1.00 0.00 C ATOM 921 O SER A 65 -0.703 -10.942 -3.620 1.00 0.00 O ATOM 922 CB SER A 65 -2.053 -11.246 -6.420 1.00 0.00 C ATOM 923 OG SER A 65 -3.380 -11.515 -6.001 1.00 0.00 O ATOM 0 H SER A 65 0.198 -10.362 -6.901 1.00 0.00 H new ATOM 0 HA SER A 65 -2.090 -9.151 -5.945 1.00 0.00 H new ATOM 0 HB2 SER A 65 -2.035 -11.077 -7.497 1.00 0.00 H new ATOM 0 HB3 SER A 65 -1.423 -12.114 -6.223 1.00 0.00 H new ATOM 0 HG SER A 65 -3.721 -12.300 -6.478 1.00 0.00 H new ATOM 929 N LEU A 66 -2.528 -9.628 -3.546 1.00 0.00 N ATOM 930 CA LEU A 66 -2.693 -9.752 -2.102 1.00 0.00 C ATOM 931 C LEU A 66 -3.830 -10.712 -1.764 1.00 0.00 C ATOM 932 O LEU A 66 -4.033 -11.065 -0.603 1.00 0.00 O ATOM 933 CB LEU A 66 -2.967 -8.381 -1.480 1.00 0.00 C ATOM 934 CG LEU A 66 -2.090 -7.232 -1.978 1.00 0.00 C ATOM 935 CD1 LEU A 66 -2.643 -5.896 -1.508 1.00 0.00 C ATOM 936 CD2 LEU A 66 -0.654 -7.413 -1.506 1.00 0.00 C ATOM 0 H LEU A 66 -3.228 -9.042 -4.002 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.768 -10.153 -1.689 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.010 -8.122 -1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.845 -8.463 -0.400 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.097 -7.242 -3.068 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -2.006 -5.090 -1.872 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.653 -5.763 -1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.667 -5.875 -0.418 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.044 -6.586 -1.870 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.629 -7.431 -0.416 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.259 -8.352 -1.893 1.00 0.00 H new ATOM 948 N VAL A 67 -4.566 -11.132 -2.788 1.00 0.00 N ATOM 949 CA VAL A 67 -5.680 -12.054 -2.600 1.00 0.00 C ATOM 950 C VAL A 67 -5.246 -13.290 -1.821 1.00 0.00 C ATOM 951 O VAL A 67 -4.398 -14.057 -2.275 1.00 0.00 O ATOM 952 CB VAL A 67 -6.277 -12.495 -3.950 1.00 0.00 C ATOM 953 CG1 VAL A 67 -7.281 -13.620 -3.748 1.00 0.00 C ATOM 954 CG2 VAL A 67 -6.922 -11.314 -4.659 1.00 0.00 C ATOM 0 H VAL A 67 -4.411 -10.849 -3.756 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.441 -11.519 -2.032 1.00 0.00 H new ATOM 0 HB VAL A 67 -5.470 -12.870 -4.579 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -7.692 -13.918 -4.712 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -6.784 -14.473 -3.286 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -8.088 -13.276 -3.101 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -7.338 -11.644 -5.611 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -7.718 -10.907 -4.036 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -6.172 -10.544 -4.839 1.00 0.00 H new ATOM 964 N GLY A 68 -5.834 -13.477 -0.643 1.00 0.00 N ATOM 965 CA GLY A 68 -5.495 -14.622 0.182 1.00 0.00 C ATOM 966 C GLY A 68 -4.546 -14.265 1.308 1.00 0.00 C ATOM 967 O GLY A 68 -4.617 -14.839 2.396 1.00 0.00 O ATOM 0 H GLY A 68 -6.539 -12.856 -0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -6.407 -15.047 0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.041 -15.393 -0.441 1.00 0.00 H new ATOM 971 N LEU A 69 -3.654 -13.315 1.050 1.00 0.00 N ATOM 972 CA LEU A 69 -2.685 -12.882 2.050 1.00 0.00 C ATOM 973 C LEU A 69 -3.382 -12.210 3.229 1.00 0.00 C ATOM 974 O LEU A 69 -4.372 -11.495 3.070 1.00 0.00 O ATOM 975 CB LEU A 69 -1.672 -11.921 1.426 1.00 0.00 C ATOM 976 CG LEU A 69 -0.602 -12.556 0.538 1.00 0.00 C ATOM 977 CD1 LEU A 69 0.297 -11.487 -0.063 1.00 0.00 C ATOM 978 CD2 LEU A 69 0.219 -13.563 1.330 1.00 0.00 C ATOM 0 H LEU A 69 -3.582 -12.830 0.156 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.160 -13.764 2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -2.216 -11.185 0.834 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.174 -11.379 2.229 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.099 -13.083 -0.277 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.052 -11.958 -0.692 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.302 -10.804 -0.665 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.786 -10.931 0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 69 0.976 -14.005 0.682 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.706 -13.059 2.165 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -0.436 -14.347 1.711 1.00 0.00 H new ATOM 990 N PRO A 70 -2.854 -12.442 4.440 1.00 0.00 N ATOM 991 CA PRO A 70 -3.409 -11.866 5.668 1.00 0.00 C ATOM 992 C PRO A 70 -3.188 -10.359 5.753 1.00 0.00 C ATOM 993 O PRO A 70 -2.309 -9.812 5.086 1.00 0.00 O ATOM 994 CB PRO A 70 -2.634 -12.582 6.777 1.00 0.00 C ATOM 995 CG PRO A 70 -1.349 -12.988 6.141 1.00 0.00 C ATOM 996 CD PRO A 70 -1.675 -13.284 4.703 1.00 0.00 C ATOM 0 HA PRO A 70 -4.489 -11.999 5.729 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -2.463 -11.924 7.629 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.183 -13.448 7.148 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -0.607 -12.193 6.217 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.929 -13.864 6.634 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -0.845 -13.031 4.043 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -1.894 -14.341 4.550 1.00 0.00 H new ATOM 1004 N LEU A 71 -3.991 -9.694 6.576 1.00 0.00 N ATOM 1005 CA LEU A 71 -3.883 -8.249 6.748 1.00 0.00 C ATOM 1006 C LEU A 71 -2.497 -7.863 7.254 1.00 0.00 C ATOM 1007 O LEU A 71 -1.970 -6.807 6.905 1.00 0.00 O ATOM 1008 CB LEU A 71 -4.951 -7.751 7.724 1.00 0.00 C ATOM 1009 CG LEU A 71 -4.830 -6.292 8.163 1.00 0.00 C ATOM 1010 CD1 LEU A 71 -5.054 -5.358 6.984 1.00 0.00 C ATOM 1011 CD2 LEU A 71 -5.817 -5.988 9.281 1.00 0.00 C ATOM 0 H LEU A 71 -4.724 -10.132 7.135 1.00 0.00 H new ATOM 0 HA LEU A 71 -4.039 -7.780 5.777 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -5.929 -7.891 7.264 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.924 -8.381 8.613 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.821 -6.130 8.541 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -4.964 -4.324 7.317 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.308 -5.558 6.215 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.051 -5.522 6.574 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.717 -4.945 9.581 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -6.833 -6.168 8.929 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.609 -6.633 10.135 1.00 0.00 H new ATOM 1023 N SER A 72 -1.910 -8.727 8.076 1.00 0.00 N ATOM 1024 CA SER A 72 -0.585 -8.476 8.631 1.00 0.00 C ATOM 1025 C SER A 72 0.481 -8.536 7.540 1.00 0.00 C ATOM 1026 O SER A 72 1.414 -7.732 7.522 1.00 0.00 O ATOM 1027 CB SER A 72 -0.267 -9.494 9.727 1.00 0.00 C ATOM 1028 OG SER A 72 -0.717 -9.039 10.992 1.00 0.00 O ATOM 0 H SER A 72 -2.331 -9.607 8.372 1.00 0.00 H new ATOM 0 HA SER A 72 -0.582 -7.475 9.063 1.00 0.00 H new ATOM 0 HB2 SER A 72 -0.740 -10.447 9.491 1.00 0.00 H new ATOM 0 HB3 SER A 72 0.808 -9.671 9.762 1.00 0.00 H new ATOM 0 HG SER A 72 -0.503 -9.708 11.675 1.00 0.00 H new ATOM 1034 N THR A 73 0.335 -9.495 6.632 1.00 0.00 N ATOM 1035 CA THR A 73 1.284 -9.662 5.538 1.00 0.00 C ATOM 1036 C THR A 73 1.171 -8.522 4.532 1.00 0.00 C ATOM 1037 O THR A 73 2.140 -7.806 4.280 1.00 0.00 O ATOM 1038 CB THR A 73 1.069 -11.001 4.807 1.00 0.00 C ATOM 1039 OG1 THR A 73 1.538 -12.083 5.619 1.00 0.00 O ATOM 1040 CG2 THR A 73 1.796 -11.010 3.471 1.00 0.00 C ATOM 0 H THR A 73 -0.431 -10.168 6.632 1.00 0.00 H new ATOM 0 HA THR A 73 2.280 -9.654 5.980 1.00 0.00 H new ATOM 0 HB THR A 73 0.002 -11.122 4.623 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.396 -12.931 5.148 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.630 -11.965 2.973 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.416 -10.203 2.845 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.864 -10.868 3.637 1.00 0.00 H new ATOM 1048 N CYS A 74 -0.018 -8.360 3.961 1.00 0.00 N ATOM 1049 CA CYS A 74 -0.258 -7.306 2.982 1.00 0.00 C ATOM 1050 C CYS A 74 0.294 -5.972 3.473 1.00 0.00 C ATOM 1051 O CYS A 74 0.856 -5.199 2.697 1.00 0.00 O ATOM 1052 CB CYS A 74 -1.755 -7.179 2.696 1.00 0.00 C ATOM 1053 SG CYS A 74 -2.549 -8.731 2.214 1.00 0.00 S ATOM 0 H CYS A 74 -0.830 -8.945 4.159 1.00 0.00 H new ATOM 0 HA CYS A 74 0.259 -7.575 2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -2.252 -6.790 3.585 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -1.901 -6.447 1.902 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.613 -9.523 3.243 1.00 0.00 H new ATOM 1059 N GLN A 75 0.127 -5.708 4.765 1.00 0.00 N ATOM 1060 CA GLN A 75 0.606 -4.465 5.358 1.00 0.00 C ATOM 1061 C GLN A 75 2.115 -4.324 5.182 1.00 0.00 C ATOM 1062 O GLN A 75 2.608 -3.266 4.792 1.00 0.00 O ATOM 1063 CB GLN A 75 0.247 -4.413 6.844 1.00 0.00 C ATOM 1064 CG GLN A 75 -1.108 -3.783 7.121 1.00 0.00 C ATOM 1065 CD GLN A 75 -1.353 -3.551 8.599 1.00 0.00 C ATOM 1066 OE1 GLN A 75 -0.492 -3.828 9.434 1.00 0.00 O ATOM 1067 NE2 GLN A 75 -2.533 -3.038 8.930 1.00 0.00 N ATOM 0 H GLN A 75 -0.336 -6.338 5.421 1.00 0.00 H new ATOM 0 HA GLN A 75 0.120 -3.636 4.845 1.00 0.00 H new ATOM 0 HB2 GLN A 75 0.257 -5.426 7.247 1.00 0.00 H new ATOM 0 HB3 GLN A 75 1.015 -3.851 7.375 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.178 -2.833 6.592 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -1.892 -4.427 6.723 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.217 -2.823 8.205 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.755 -2.859 9.909 1.00 0.00 H new ATOM 1076 N SER A 76 2.842 -5.398 5.472 1.00 0.00 N ATOM 1077 CA SER A 76 4.295 -5.393 5.350 1.00 0.00 C ATOM 1078 C SER A 76 4.721 -4.989 3.942 1.00 0.00 C ATOM 1079 O SER A 76 5.651 -4.202 3.764 1.00 0.00 O ATOM 1080 CB SER A 76 4.862 -6.772 5.690 1.00 0.00 C ATOM 1081 OG SER A 76 6.232 -6.688 6.044 1.00 0.00 O ATOM 0 H SER A 76 2.449 -6.283 5.793 1.00 0.00 H new ATOM 0 HA SER A 76 4.691 -4.662 6.055 1.00 0.00 H new ATOM 0 HB2 SER A 76 4.297 -7.208 6.514 1.00 0.00 H new ATOM 0 HB3 SER A 76 4.744 -7.438 4.835 1.00 0.00 H new ATOM 0 HG SER A 76 6.570 -7.583 6.258 1.00 0.00 H new ATOM 1087 N ILE A 77 4.033 -5.534 2.944 1.00 0.00 N ATOM 1088 CA ILE A 77 4.338 -5.230 1.551 1.00 0.00 C ATOM 1089 C ILE A 77 4.088 -3.758 1.242 1.00 0.00 C ATOM 1090 O ILE A 77 4.632 -3.215 0.280 1.00 0.00 O ATOM 1091 CB ILE A 77 3.500 -6.094 0.590 1.00 0.00 C ATOM 1092 CG1 ILE A 77 3.695 -7.579 0.903 1.00 0.00 C ATOM 1093 CG2 ILE A 77 3.877 -5.797 -0.854 1.00 0.00 C ATOM 1094 CD1 ILE A 77 2.534 -8.446 0.468 1.00 0.00 C ATOM 0 H ILE A 77 3.261 -6.188 3.074 1.00 0.00 H new ATOM 0 HA ILE A 77 5.394 -5.456 1.403 1.00 0.00 H new ATOM 0 HB ILE A 77 2.447 -5.848 0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.603 -7.929 0.412 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.846 -7.699 1.976 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.276 -6.415 -1.521 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.692 -4.745 -1.069 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.933 -6.018 -1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.741 -9.486 0.721 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.627 -8.122 0.978 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.396 -8.356 -0.609 1.00 0.00 H new ATOM 1106 N ILE A 78 3.265 -3.118 2.065 1.00 0.00 N ATOM 1107 CA ILE A 78 2.946 -1.707 1.881 1.00 0.00 C ATOM 1108 C ILE A 78 3.845 -0.824 2.739 1.00 0.00 C ATOM 1109 O ILE A 78 4.039 0.356 2.445 1.00 0.00 O ATOM 1110 CB ILE A 78 1.474 -1.413 2.228 1.00 0.00 C ATOM 1111 CG1 ILE A 78 0.543 -2.234 1.334 1.00 0.00 C ATOM 1112 CG2 ILE A 78 1.183 0.073 2.082 1.00 0.00 C ATOM 1113 CD1 ILE A 78 -0.792 -2.544 1.975 1.00 0.00 C ATOM 0 H ILE A 78 2.807 -3.553 2.866 1.00 0.00 H new ATOM 0 HA ILE A 78 3.115 -1.480 0.829 1.00 0.00 H new ATOM 0 HB ILE A 78 1.296 -1.698 3.265 1.00 0.00 H new ATOM 0 HG12 ILE A 78 0.373 -1.691 0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.037 -3.170 1.071 1.00 0.00 H new ATOM 0 HG21 ILE A 78 0.139 0.265 2.330 1.00 0.00 H new ATOM 0 HG22 ILE A 78 1.827 0.638 2.756 1.00 0.00 H new ATOM 0 HG23 ILE A 78 1.374 0.382 1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -1.400 -3.128 1.285 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -0.633 -3.114 2.890 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -1.306 -1.613 2.213 1.00 0.00 H new ATOM 1125 N LYS A 79 4.394 -1.403 3.802 1.00 0.00 N ATOM 1126 CA LYS A 79 5.276 -0.671 4.702 1.00 0.00 C ATOM 1127 C LYS A 79 6.687 -0.584 4.130 1.00 0.00 C ATOM 1128 O LYS A 79 7.467 0.291 4.505 1.00 0.00 O ATOM 1129 CB LYS A 79 5.312 -1.346 6.075 1.00 0.00 C ATOM 1130 CG LYS A 79 4.033 -1.167 6.875 1.00 0.00 C ATOM 1131 CD LYS A 79 3.809 -2.324 7.835 1.00 0.00 C ATOM 1132 CE LYS A 79 4.844 -2.331 8.950 1.00 0.00 C ATOM 1133 NZ LYS A 79 4.426 -3.195 10.088 1.00 0.00 N ATOM 0 H LYS A 79 4.243 -2.378 4.061 1.00 0.00 H new ATOM 0 HA LYS A 79 4.884 0.340 4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 79 5.501 -2.411 5.942 1.00 0.00 H new ATOM 0 HB3 LYS A 79 6.148 -0.943 6.647 1.00 0.00 H new ATOM 0 HG2 LYS A 79 4.081 -0.233 7.435 1.00 0.00 H new ATOM 0 HG3 LYS A 79 3.185 -1.088 6.195 1.00 0.00 H new ATOM 0 HD2 LYS A 79 2.810 -2.253 8.265 1.00 0.00 H new ATOM 0 HD3 LYS A 79 3.855 -3.266 7.288 1.00 0.00 H new ATOM 0 HE2 LYS A 79 5.798 -2.683 8.558 1.00 0.00 H new ATOM 0 HE3 LYS A 79 5.002 -1.313 9.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 5.157 -3.173 10.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 3.528 -2.844 10.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 4.300 -4.172 9.754 1.00 0.00 H new ATOM 1147 N GLY A 80 7.009 -1.496 3.218 1.00 0.00 N ATOM 1148 CA GLY A 80 8.325 -1.503 2.608 1.00 0.00 C ATOM 1149 C GLY A 80 8.421 -0.561 1.424 1.00 0.00 C ATOM 1150 O GLY A 80 9.379 -0.617 0.652 1.00 0.00 O ATOM 0 H GLY A 80 6.381 -2.230 2.891 1.00 0.00 H new ATOM 0 HA2 GLY A 80 9.069 -1.222 3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 80 8.566 -2.515 2.283 1.00 0.00 H new ATOM 1154 N LEU A 81 7.426 0.307 1.279 1.00 0.00 N ATOM 1155 CA LEU A 81 7.400 1.265 0.179 1.00 0.00 C ATOM 1156 C LEU A 81 8.041 2.586 0.593 1.00 0.00 C ATOM 1157 O LEU A 81 8.187 3.499 -0.219 1.00 0.00 O ATOM 1158 CB LEU A 81 5.961 1.505 -0.281 1.00 0.00 C ATOM 1159 CG LEU A 81 5.073 0.264 -0.382 1.00 0.00 C ATOM 1160 CD1 LEU A 81 3.651 0.655 -0.753 1.00 0.00 C ATOM 1161 CD2 LEU A 81 5.641 -0.716 -1.398 1.00 0.00 C ATOM 0 H LEU A 81 6.626 0.367 1.909 1.00 0.00 H new ATOM 0 HA LEU A 81 7.974 0.847 -0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 81 5.493 2.207 0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 81 5.989 1.988 -1.258 1.00 0.00 H new ATOM 0 HG LEU A 81 5.051 -0.225 0.592 1.00 0.00 H new ATOM 0 HD11 LEU A 81 3.033 -0.241 -0.820 1.00 0.00 H new ATOM 0 HD12 LEU A 81 3.245 1.319 0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 81 3.654 1.167 -1.715 1.00 0.00 H new ATOM 0 HD21 LEU A 81 4.997 -1.593 -1.457 1.00 0.00 H new ATOM 0 HD22 LEU A 81 5.693 -0.237 -2.376 1.00 0.00 H new ATOM 0 HD23 LEU A 81 6.641 -1.021 -1.090 1.00 0.00 H new ATOM 1173 N LYS A 82 8.424 2.680 1.862 1.00 0.00 N ATOM 1174 CA LYS A 82 9.053 3.887 2.385 1.00 0.00 C ATOM 1175 C LYS A 82 10.384 4.152 1.688 1.00 0.00 C ATOM 1176 O LYS A 82 10.630 5.255 1.201 1.00 0.00 O ATOM 1177 CB LYS A 82 9.271 3.761 3.894 1.00 0.00 C ATOM 1178 CG LYS A 82 10.180 4.833 4.469 1.00 0.00 C ATOM 1179 CD LYS A 82 10.842 4.372 5.757 1.00 0.00 C ATOM 1180 CE LYS A 82 9.940 4.601 6.960 1.00 0.00 C ATOM 1181 NZ LYS A 82 10.287 3.698 8.093 1.00 0.00 N ATOM 0 H LYS A 82 8.310 1.934 2.548 1.00 0.00 H new ATOM 0 HA LYS A 82 8.387 4.728 2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 82 8.305 3.807 4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 82 9.697 2.781 4.111 1.00 0.00 H new ATOM 0 HG2 LYS A 82 10.946 5.092 3.738 1.00 0.00 H new ATOM 0 HG3 LYS A 82 9.602 5.737 4.659 1.00 0.00 H new ATOM 0 HD2 LYS A 82 11.088 3.313 5.682 1.00 0.00 H new ATOM 0 HD3 LYS A 82 11.781 4.908 5.897 1.00 0.00 H new ATOM 0 HE2 LYS A 82 10.023 5.638 7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 82 8.901 4.439 6.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 9.650 3.885 8.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 10.184 2.708 7.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 11.270 3.870 8.386 1.00 0.00 H new ATOM 1195 N ASN A 83 11.237 3.134 1.645 1.00 0.00 N ATOM 1196 CA ASN A 83 12.542 3.258 1.007 1.00 0.00 C ATOM 1197 C ASN A 83 12.397 3.684 -0.451 1.00 0.00 C ATOM 1198 O ASN A 83 13.350 4.164 -1.065 1.00 0.00 O ATOM 1199 CB ASN A 83 13.301 1.932 1.089 1.00 0.00 C ATOM 1200 CG ASN A 83 13.589 1.519 2.519 1.00 0.00 C ATOM 1201 OD1 ASN A 83 12.793 0.821 3.148 1.00 0.00 O ATOM 1202 ND2 ASN A 83 14.732 1.949 3.041 1.00 0.00 N ATOM 0 H ASN A 83 11.048 2.215 2.044 1.00 0.00 H new ATOM 0 HA ASN A 83 13.106 4.026 1.537 1.00 0.00 H new ATOM 0 HB2 ASN A 83 12.718 1.152 0.599 1.00 0.00 H new ATOM 0 HB3 ASN A 83 14.240 2.020 0.543 1.00 0.00 H new ATOM 0 HD21 ASN A 83 14.980 1.703 3.999 1.00 0.00 H new ATOM 0 HD22 ASN A 83 15.362 2.526 2.484 1.00 0.00 H new ATOM 1209 N GLN A 84 11.199 3.506 -0.998 1.00 0.00 N ATOM 1210 CA GLN A 84 10.930 3.872 -2.383 1.00 0.00 C ATOM 1211 C GLN A 84 10.003 5.080 -2.456 1.00 0.00 C ATOM 1212 O GLN A 84 9.245 5.351 -1.525 1.00 0.00 O ATOM 1213 CB GLN A 84 10.309 2.692 -3.133 1.00 0.00 C ATOM 1214 CG GLN A 84 9.217 1.980 -2.351 1.00 0.00 C ATOM 1215 CD GLN A 84 8.730 0.722 -3.041 1.00 0.00 C ATOM 1216 OE1 GLN A 84 8.549 -0.318 -2.407 1.00 0.00 O ATOM 1217 NE2 GLN A 84 8.514 0.809 -4.349 1.00 0.00 N ATOM 0 H GLN A 84 10.399 3.111 -0.503 1.00 0.00 H new ATOM 0 HA GLN A 84 11.877 4.135 -2.854 1.00 0.00 H new ATOM 0 HB2 GLN A 84 9.895 3.049 -4.076 1.00 0.00 H new ATOM 0 HB3 GLN A 84 11.093 1.976 -3.380 1.00 0.00 H new ATOM 0 HG2 GLN A 84 9.593 1.724 -1.360 1.00 0.00 H new ATOM 0 HG3 GLN A 84 8.377 2.659 -2.207 1.00 0.00 H new ATOM 0 HE21 GLN A 84 8.677 1.691 -4.835 1.00 0.00 H new ATOM 0 HE22 GLN A 84 8.185 -0.006 -4.867 1.00 0.00 H new ATOM 1226 N SER A 85 10.069 5.804 -3.569 1.00 0.00 N ATOM 1227 CA SER A 85 9.238 6.987 -3.763 1.00 0.00 C ATOM 1228 C SER A 85 8.000 6.652 -4.589 1.00 0.00 C ATOM 1229 O SER A 85 6.871 6.779 -4.114 1.00 0.00 O ATOM 1230 CB SER A 85 10.041 8.093 -4.451 1.00 0.00 C ATOM 1231 OG SER A 85 10.749 7.588 -5.570 1.00 0.00 O ATOM 0 H SER A 85 10.689 5.592 -4.350 1.00 0.00 H new ATOM 0 HA SER A 85 8.915 7.339 -2.783 1.00 0.00 H new ATOM 0 HB2 SER A 85 9.369 8.889 -4.771 1.00 0.00 H new ATOM 0 HB3 SER A 85 10.742 8.533 -3.742 1.00 0.00 H new ATOM 0 HG SER A 85 11.253 8.314 -5.993 1.00 0.00 H new ATOM 1237 N ARG A 86 8.221 6.224 -5.827 1.00 0.00 N ATOM 1238 CA ARG A 86 7.124 5.872 -6.721 1.00 0.00 C ATOM 1239 C ARG A 86 6.731 4.408 -6.548 1.00 0.00 C ATOM 1240 O ARG A 86 7.586 3.522 -6.532 1.00 0.00 O ATOM 1241 CB ARG A 86 7.518 6.138 -8.175 1.00 0.00 C ATOM 1242 CG ARG A 86 6.329 6.302 -9.108 1.00 0.00 C ATOM 1243 CD ARG A 86 6.769 6.699 -10.508 1.00 0.00 C ATOM 1244 NE ARG A 86 7.237 8.082 -10.563 1.00 0.00 N ATOM 1245 CZ ARG A 86 7.850 8.608 -11.617 1.00 0.00 C ATOM 1246 NH1 ARG A 86 8.068 7.872 -12.698 1.00 0.00 N ATOM 1247 NH2 ARG A 86 8.247 9.874 -11.592 1.00 0.00 N ATOM 0 H ARG A 86 9.149 6.112 -6.234 1.00 0.00 H new ATOM 0 HA ARG A 86 6.266 6.493 -6.465 1.00 0.00 H new ATOM 0 HB2 ARG A 86 8.130 7.039 -8.218 1.00 0.00 H new ATOM 0 HB3 ARG A 86 8.138 5.315 -8.531 1.00 0.00 H new ATOM 0 HG2 ARG A 86 5.769 5.368 -9.153 1.00 0.00 H new ATOM 0 HG3 ARG A 86 5.654 7.059 -8.709 1.00 0.00 H new ATOM 0 HD2 ARG A 86 7.566 6.033 -10.840 1.00 0.00 H new ATOM 0 HD3 ARG A 86 5.937 6.570 -11.200 1.00 0.00 H new ATOM 0 HE ARG A 86 7.085 8.676 -9.748 1.00 0.00 H new ATOM 0 HH11 ARG A 86 7.765 6.898 -12.722 1.00 0.00 H new ATOM 0 HH12 ARG A 86 8.539 8.279 -13.506 1.00 0.00 H new ATOM 0 HH21 ARG A 86 8.081 10.444 -10.763 1.00 0.00 H new ATOM 0 HH22 ARG A 86 8.718 10.277 -12.402 1.00 0.00 H new ATOM 1261 N VAL A 87 5.431 4.161 -6.420 1.00 0.00 N ATOM 1262 CA VAL A 87 4.924 2.804 -6.249 1.00 0.00 C ATOM 1263 C VAL A 87 3.617 2.607 -7.007 1.00 0.00 C ATOM 1264 O VAL A 87 2.722 3.451 -6.955 1.00 0.00 O ATOM 1265 CB VAL A 87 4.698 2.473 -4.762 1.00 0.00 C ATOM 1266 CG1 VAL A 87 4.089 1.087 -4.611 1.00 0.00 C ATOM 1267 CG2 VAL A 87 6.003 2.578 -3.989 1.00 0.00 C ATOM 0 H VAL A 87 4.710 4.882 -6.431 1.00 0.00 H new ATOM 0 HA VAL A 87 5.680 2.130 -6.653 1.00 0.00 H new ATOM 0 HB VAL A 87 3.998 3.199 -4.348 1.00 0.00 H new ATOM 0 HG11 VAL A 87 3.936 0.870 -3.554 1.00 0.00 H new ATOM 0 HG12 VAL A 87 3.132 1.052 -5.131 1.00 0.00 H new ATOM 0 HG13 VAL A 87 4.762 0.345 -5.040 1.00 0.00 H new ATOM 0 HG21 VAL A 87 5.825 2.341 -2.940 1.00 0.00 H new ATOM 0 HG22 VAL A 87 6.728 1.876 -4.402 1.00 0.00 H new ATOM 0 HG23 VAL A 87 6.393 3.592 -4.070 1.00 0.00 H new ATOM 1277 N LYS A 88 3.511 1.486 -7.713 1.00 0.00 N ATOM 1278 CA LYS A 88 2.312 1.175 -8.482 1.00 0.00 C ATOM 1279 C LYS A 88 1.431 0.177 -7.736 1.00 0.00 C ATOM 1280 O LYS A 88 1.907 -0.859 -7.269 1.00 0.00 O ATOM 1281 CB LYS A 88 2.693 0.610 -9.852 1.00 0.00 C ATOM 1282 CG LYS A 88 1.514 0.045 -10.626 1.00 0.00 C ATOM 1283 CD LYS A 88 1.954 -0.562 -11.947 1.00 0.00 C ATOM 1284 CE LYS A 88 0.927 -1.553 -12.474 1.00 0.00 C ATOM 1285 NZ LYS A 88 0.946 -1.633 -13.961 1.00 0.00 N ATOM 0 H LYS A 88 4.242 0.777 -7.768 1.00 0.00 H new ATOM 0 HA LYS A 88 1.749 2.098 -8.620 1.00 0.00 H new ATOM 0 HB2 LYS A 88 3.161 1.397 -10.443 1.00 0.00 H new ATOM 0 HB3 LYS A 88 3.438 -0.174 -9.718 1.00 0.00 H new ATOM 0 HG2 LYS A 88 1.013 -0.714 -10.025 1.00 0.00 H new ATOM 0 HG3 LYS A 88 0.787 0.836 -10.812 1.00 0.00 H new ATOM 0 HD2 LYS A 88 2.106 0.230 -12.680 1.00 0.00 H new ATOM 0 HD3 LYS A 88 2.913 -1.064 -11.817 1.00 0.00 H new ATOM 0 HE2 LYS A 88 1.126 -2.539 -12.055 1.00 0.00 H new ATOM 0 HE3 LYS A 88 -0.067 -1.258 -12.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 0.232 -2.319 -14.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 0.732 -0.698 -14.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 1.887 -1.939 -14.280 1.00 0.00 H new ATOM 1299 N LEU A 89 0.146 0.495 -7.629 1.00 0.00 N ATOM 1300 CA LEU A 89 -0.802 -0.375 -6.941 1.00 0.00 C ATOM 1301 C LEU A 89 -2.152 -0.378 -7.651 1.00 0.00 C ATOM 1302 O LEU A 89 -2.592 0.645 -8.173 1.00 0.00 O ATOM 1303 CB LEU A 89 -0.977 0.076 -5.490 1.00 0.00 C ATOM 1304 CG LEU A 89 0.230 0.760 -4.849 1.00 0.00 C ATOM 1305 CD1 LEU A 89 -0.218 1.731 -3.767 1.00 0.00 C ATOM 1306 CD2 LEU A 89 1.188 -0.274 -4.276 1.00 0.00 C ATOM 0 H LEU A 89 -0.264 1.348 -8.009 1.00 0.00 H new ATOM 0 HA LEU A 89 -0.403 -1.389 -6.954 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -1.824 0.760 -5.443 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -1.237 -0.795 -4.889 1.00 0.00 H new ATOM 0 HG LEU A 89 0.755 1.324 -5.620 1.00 0.00 H new ATOM 0 HD11 LEU A 89 0.655 2.208 -3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -0.863 2.492 -4.206 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -0.767 1.189 -2.997 1.00 0.00 H new ATOM 0 HD21 LEU A 89 2.041 0.232 -3.824 1.00 0.00 H new ATOM 0 HD22 LEU A 89 0.674 -0.866 -3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 89 1.536 -0.929 -5.074 1.00 0.00 H new ATOM 1318 N ASN A 90 -2.805 -1.536 -7.664 1.00 0.00 N ATOM 1319 CA ASN A 90 -4.106 -1.672 -8.309 1.00 0.00 C ATOM 1320 C ASN A 90 -5.235 -1.525 -7.293 1.00 0.00 C ATOM 1321 O ASN A 90 -5.350 -2.320 -6.360 1.00 0.00 O ATOM 1322 CB ASN A 90 -4.211 -3.027 -9.012 1.00 0.00 C ATOM 1323 CG ASN A 90 -5.231 -3.018 -10.134 1.00 0.00 C ATOM 1324 OD1 ASN A 90 -6.149 -2.059 -10.092 1.00 0.00 O flip ATOM 1325 ND2 ASN A 90 -5.194 -3.864 -11.028 1.00 0.00 N flip ATOM 0 H ASN A 90 -2.455 -2.393 -7.236 1.00 0.00 H new ATOM 0 HA ASN A 90 -4.201 -0.878 -9.049 1.00 0.00 H new ATOM 0 HB2 ASN A 90 -3.236 -3.302 -9.413 1.00 0.00 H new ATOM 0 HB3 ASN A 90 -4.483 -3.791 -8.284 1.00 0.00 H new ATOM 0 HD21 ASN A 90 -4.470 -4.583 -11.020 1.00 0.00 H new ATOM 0 HD22 ASN A 90 -5.887 -3.846 -11.776 1.00 0.00 H new ATOM 1332 N ILE A 91 -6.064 -0.504 -7.481 1.00 0.00 N ATOM 1333 CA ILE A 91 -7.184 -0.254 -6.583 1.00 0.00 C ATOM 1334 C ILE A 91 -8.508 -0.637 -7.234 1.00 0.00 C ATOM 1335 O ILE A 91 -8.680 -0.496 -8.445 1.00 0.00 O ATOM 1336 CB ILE A 91 -7.244 1.225 -6.155 1.00 0.00 C ATOM 1337 CG1 ILE A 91 -5.898 1.666 -5.575 1.00 0.00 C ATOM 1338 CG2 ILE A 91 -8.359 1.439 -5.143 1.00 0.00 C ATOM 1339 CD1 ILE A 91 -5.608 1.081 -4.211 1.00 0.00 C ATOM 0 H ILE A 91 -5.981 0.164 -8.248 1.00 0.00 H new ATOM 0 HA ILE A 91 -7.024 -0.873 -5.700 1.00 0.00 H new ATOM 0 HB ILE A 91 -7.456 1.834 -7.034 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -5.103 1.377 -6.262 1.00 0.00 H new ATOM 0 HG13 ILE A 91 -5.880 2.754 -5.506 1.00 0.00 H new ATOM 0 HG21 ILE A 91 -8.388 2.489 -4.851 1.00 0.00 H new ATOM 0 HG22 ILE A 91 -9.314 1.160 -5.589 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -8.175 0.822 -4.263 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -4.639 1.436 -3.861 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -6.383 1.392 -3.510 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -5.594 -0.007 -4.277 1.00 0.00 H new ATOM 1351 N VAL A 92 -9.443 -1.121 -6.423 1.00 0.00 N ATOM 1352 CA VAL A 92 -10.753 -1.522 -6.919 1.00 0.00 C ATOM 1353 C VAL A 92 -11.843 -1.231 -5.893 1.00 0.00 C ATOM 1354 O VAL A 92 -11.924 -1.888 -4.856 1.00 0.00 O ATOM 1355 CB VAL A 92 -10.785 -3.021 -7.274 1.00 0.00 C ATOM 1356 CG1 VAL A 92 -12.185 -3.441 -7.694 1.00 0.00 C ATOM 1357 CG2 VAL A 92 -9.776 -3.330 -8.369 1.00 0.00 C ATOM 0 H VAL A 92 -9.317 -1.245 -5.418 1.00 0.00 H new ATOM 0 HA VAL A 92 -10.941 -0.939 -7.820 1.00 0.00 H new ATOM 0 HB VAL A 92 -10.511 -3.593 -6.387 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -12.188 -4.503 -7.941 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -12.881 -3.257 -6.876 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -12.491 -2.865 -8.567 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -9.812 -4.393 -8.607 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -10.017 -2.750 -9.260 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -8.775 -3.069 -8.026 1.00 0.00 H new ATOM 1367 N SER A 93 -12.678 -0.241 -6.190 1.00 0.00 N ATOM 1368 CA SER A 93 -13.762 0.140 -5.292 1.00 0.00 C ATOM 1369 C SER A 93 -14.360 -1.087 -4.610 1.00 0.00 C ATOM 1370 O SER A 93 -14.956 -1.944 -5.262 1.00 0.00 O ATOM 1371 CB SER A 93 -14.850 0.892 -6.061 1.00 0.00 C ATOM 1372 OG SER A 93 -16.076 0.881 -5.351 1.00 0.00 O ATOM 0 H SER A 93 -12.625 0.312 -7.045 1.00 0.00 H new ATOM 0 HA SER A 93 -13.351 0.796 -4.525 1.00 0.00 H new ATOM 0 HB2 SER A 93 -14.534 1.921 -6.231 1.00 0.00 H new ATOM 0 HB3 SER A 93 -14.989 0.435 -7.041 1.00 0.00 H new ATOM 0 HG SER A 93 -16.755 1.369 -5.862 1.00 0.00 H new ATOM 1378 N GLY A 94 -14.195 -1.163 -3.293 1.00 0.00 N ATOM 1379 CA GLY A 94 -14.724 -2.288 -2.544 1.00 0.00 C ATOM 1380 C GLY A 94 -16.210 -2.485 -2.765 1.00 0.00 C ATOM 1381 O GLY A 94 -16.792 -1.965 -3.717 1.00 0.00 O ATOM 0 H GLY A 94 -13.705 -0.466 -2.732 1.00 0.00 H new ATOM 0 HA2 GLY A 94 -14.193 -3.195 -2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 94 -14.535 -2.134 -1.482 1.00 0.00 H new