USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 462 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 15 SER OG : rot 16:sc= 0.765! USER MOD Set 1.2: A 51 MET CE :methyl 171:sc= 0 (180deg=-0.0789) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 53:sc= 0.645 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0478 F(o=-0.91,f=-0.048) USER MOD Single : A 16 LYS NZ :NH3+ 149:sc= 0.474 (180deg=0.0726) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.0039) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.2! C(o=-1.2!,f=-4.3!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.392 USER MOD Single : A 37 CYS SG : rot -151:sc= -1.51 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.58 K(o=-0.58,f=-3.6!) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -1.65 K(o=-1.6,f=-5.3!) USER MOD Single : A 57 GLN : amide:sc= -1.05 X(o=-1,f=-0.91) USER MOD Single : A 59 SER OG : rot 64:sc= -0.189 USER MOD Single : A 63 SER OG : rot 180:sc= -0.0263 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.718 -26.956 27.482 1.00 0.00 N ATOM 2 CA GLY A 1 -21.441 -26.609 28.078 1.00 0.00 C ATOM 3 C GLY A 1 -20.304 -26.645 27.078 1.00 0.00 C ATOM 4 O GLY A 1 -19.593 -27.644 26.972 1.00 0.00 O ATOM 0 H1 GLY A 1 -23.462 -26.916 28.208 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.940 -26.283 26.721 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.668 -27.918 27.090 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.506 -25.612 28.513 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.225 -27.299 28.894 1.00 0.00 H new ATOM 8 N SER A 2 -20.132 -25.553 26.339 1.00 0.00 N ATOM 9 CA SER A 2 -19.076 -25.466 25.337 1.00 0.00 C ATOM 10 C SER A 2 -18.261 -24.189 25.516 1.00 0.00 C ATOM 11 O SER A 2 -18.797 -23.143 25.883 1.00 0.00 O ATOM 12 CB SER A 2 -19.674 -25.509 23.930 1.00 0.00 C ATOM 13 OG SER A 2 -18.703 -25.184 22.952 1.00 0.00 O ATOM 0 H SER A 2 -20.710 -24.716 26.416 1.00 0.00 H new ATOM 0 HA SER A 2 -18.413 -26.321 25.469 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.075 -26.503 23.732 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.508 -24.810 23.865 1.00 0.00 H new ATOM 0 HG SER A 2 -19.111 -25.220 22.062 1.00 0.00 H new ATOM 19 N SER A 3 -16.961 -24.282 25.255 1.00 0.00 N ATOM 20 CA SER A 3 -16.070 -23.136 25.390 1.00 0.00 C ATOM 21 C SER A 3 -15.931 -22.396 24.064 1.00 0.00 C ATOM 22 O SER A 3 -16.183 -21.194 23.981 1.00 0.00 O ATOM 23 CB SER A 3 -14.693 -23.589 25.881 1.00 0.00 C ATOM 24 OG SER A 3 -14.011 -22.531 26.532 1.00 0.00 O ATOM 0 H SER A 3 -16.501 -25.140 24.949 1.00 0.00 H new ATOM 0 HA SER A 3 -16.503 -22.455 26.122 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.806 -24.429 26.566 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.101 -23.943 25.037 1.00 0.00 H new ATOM 0 HG SER A 3 -13.135 -22.846 26.838 1.00 0.00 H new ATOM 30 N GLY A 4 -15.528 -23.123 23.026 1.00 0.00 N ATOM 31 CA GLY A 4 -15.362 -22.520 21.717 1.00 0.00 C ATOM 32 C GLY A 4 -13.939 -22.624 21.207 1.00 0.00 C ATOM 33 O GLY A 4 -13.023 -22.947 21.963 1.00 0.00 O ATOM 0 H GLY A 4 -15.314 -24.119 23.069 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.035 -23.005 21.009 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.652 -21.470 21.765 1.00 0.00 H new ATOM 37 N SER A 5 -13.752 -22.353 19.919 1.00 0.00 N ATOM 38 CA SER A 5 -12.431 -22.423 19.306 1.00 0.00 C ATOM 39 C SER A 5 -11.948 -21.036 18.892 1.00 0.00 C ATOM 40 O SER A 5 -12.103 -20.631 17.740 1.00 0.00 O ATOM 41 CB SER A 5 -12.458 -23.350 18.089 1.00 0.00 C ATOM 42 OG SER A 5 -13.415 -22.915 17.139 1.00 0.00 O ATOM 0 H SER A 5 -14.499 -22.083 19.280 1.00 0.00 H new ATOM 0 HA SER A 5 -11.737 -22.824 20.045 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.471 -23.379 17.628 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.692 -24.366 18.407 1.00 0.00 H new ATOM 0 HG SER A 5 -13.255 -21.973 16.922 1.00 0.00 H new ATOM 48 N SER A 6 -11.364 -20.311 19.842 1.00 0.00 N ATOM 49 CA SER A 6 -10.863 -18.968 19.579 1.00 0.00 C ATOM 50 C SER A 6 -9.378 -19.000 19.231 1.00 0.00 C ATOM 51 O SER A 6 -8.521 -18.902 20.108 1.00 0.00 O ATOM 52 CB SER A 6 -11.093 -18.067 20.794 1.00 0.00 C ATOM 53 OG SER A 6 -12.469 -17.764 20.951 1.00 0.00 O ATOM 0 H SER A 6 -11.227 -20.632 20.800 1.00 0.00 H new ATOM 0 HA SER A 6 -11.410 -18.564 18.727 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.721 -18.560 21.692 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.525 -17.144 20.679 1.00 0.00 H new ATOM 0 HG SER A 6 -12.590 -17.189 21.735 1.00 0.00 H new ATOM 59 N GLY A 7 -9.081 -19.142 17.942 1.00 0.00 N ATOM 60 CA GLY A 7 -7.700 -19.186 17.500 1.00 0.00 C ATOM 61 C GLY A 7 -7.419 -20.366 16.591 1.00 0.00 C ATOM 62 O GLY A 7 -6.872 -21.380 17.028 1.00 0.00 O ATOM 0 H GLY A 7 -9.772 -19.227 17.197 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.460 -18.262 16.975 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.045 -19.237 18.370 1.00 0.00 H new ATOM 66 N VAL A 8 -7.797 -20.238 15.323 1.00 0.00 N ATOM 67 CA VAL A 8 -7.583 -21.303 14.350 1.00 0.00 C ATOM 68 C VAL A 8 -6.617 -20.863 13.256 1.00 0.00 C ATOM 69 O VAL A 8 -7.031 -20.537 12.144 1.00 0.00 O ATOM 70 CB VAL A 8 -8.908 -21.745 13.702 1.00 0.00 C ATOM 71 CG1 VAL A 8 -9.819 -22.391 14.735 1.00 0.00 C ATOM 72 CG2 VAL A 8 -9.596 -20.562 13.038 1.00 0.00 C ATOM 0 H VAL A 8 -8.253 -19.407 14.945 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.153 -22.145 14.892 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.687 -22.486 12.934 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -10.750 -22.697 14.258 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -9.325 -23.265 15.160 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -10.035 -21.675 15.528 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -10.531 -20.892 12.585 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -9.805 -19.796 13.785 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.946 -20.148 12.267 1.00 0.00 H new ATOM 82 N GLU A 9 -5.327 -20.856 13.580 1.00 0.00 N ATOM 83 CA GLU A 9 -4.303 -20.455 12.624 1.00 0.00 C ATOM 84 C GLU A 9 -3.024 -21.263 12.826 1.00 0.00 C ATOM 85 O GLU A 9 -2.722 -21.731 13.925 1.00 0.00 O ATOM 86 CB GLU A 9 -4.002 -18.962 12.761 1.00 0.00 C ATOM 87 CG GLU A 9 -5.221 -18.075 12.562 1.00 0.00 C ATOM 88 CD GLU A 9 -5.950 -17.788 13.861 1.00 0.00 C ATOM 89 OE1 GLU A 9 -5.272 -17.602 14.893 1.00 0.00 O ATOM 90 OE2 GLU A 9 -7.198 -17.750 13.845 1.00 0.00 O ATOM 0 H GLU A 9 -4.968 -21.123 14.496 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.682 -20.651 11.621 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.583 -18.773 13.750 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.239 -18.685 12.033 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.911 -17.134 12.108 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.906 -18.556 11.864 1.00 0.00 H new ATOM 97 N PRO A 10 -2.252 -21.431 11.742 1.00 0.00 N ATOM 98 CA PRO A 10 -0.993 -22.181 11.774 1.00 0.00 C ATOM 99 C PRO A 10 0.095 -21.454 12.557 1.00 0.00 C ATOM 100 O PRO A 10 -0.039 -20.273 12.874 1.00 0.00 O ATOM 101 CB PRO A 10 -0.607 -22.291 10.298 1.00 0.00 C ATOM 102 CG PRO A 10 -1.269 -21.126 9.645 1.00 0.00 C ATOM 103 CD PRO A 10 -2.549 -20.900 10.401 1.00 0.00 C ATOM 0 HA PRO A 10 -1.105 -23.144 12.271 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.475 -22.256 10.168 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.949 -23.233 9.868 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.632 -20.243 9.684 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.468 -21.329 8.593 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.813 -19.843 10.437 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.386 -21.422 9.938 1.00 0.00 H new ATOM 111 N SER A 11 1.173 -22.169 12.866 1.00 0.00 N ATOM 112 CA SER A 11 2.283 -21.592 13.615 1.00 0.00 C ATOM 113 C SER A 11 3.161 -20.734 12.709 1.00 0.00 C ATOM 114 O SER A 11 4.383 -20.881 12.692 1.00 0.00 O ATOM 115 CB SER A 11 3.121 -22.698 14.258 1.00 0.00 C ATOM 116 OG SER A 11 2.469 -23.238 15.393 1.00 0.00 O ATOM 0 H SER A 11 1.301 -23.148 12.609 1.00 0.00 H new ATOM 0 HA SER A 11 1.870 -20.957 14.399 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.305 -23.488 13.530 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.093 -22.300 14.549 1.00 0.00 H new ATOM 0 HG SER A 11 3.025 -23.944 15.784 1.00 0.00 H new ATOM 122 N GLU A 12 2.528 -19.838 11.958 1.00 0.00 N ATOM 123 CA GLU A 12 3.251 -18.957 11.049 1.00 0.00 C ATOM 124 C GLU A 12 2.463 -17.675 10.791 1.00 0.00 C ATOM 125 O GLU A 12 1.311 -17.720 10.363 1.00 0.00 O ATOM 126 CB GLU A 12 3.532 -19.671 9.726 1.00 0.00 C ATOM 127 CG GLU A 12 2.279 -19.983 8.926 1.00 0.00 C ATOM 128 CD GLU A 12 2.470 -21.149 7.974 1.00 0.00 C ATOM 129 OE1 GLU A 12 2.864 -22.238 8.440 1.00 0.00 O ATOM 130 OE2 GLU A 12 2.224 -20.971 6.762 1.00 0.00 O ATOM 0 H GLU A 12 1.517 -19.703 11.961 1.00 0.00 H new ATOM 0 HA GLU A 12 4.198 -18.692 11.518 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.194 -19.051 9.122 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.064 -20.600 9.930 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.462 -20.208 9.611 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.985 -19.100 8.359 1.00 0.00 H new ATOM 137 N GLU A 13 3.095 -16.536 11.055 1.00 0.00 N ATOM 138 CA GLU A 13 2.452 -15.243 10.853 1.00 0.00 C ATOM 139 C GLU A 13 3.150 -14.455 9.748 1.00 0.00 C ATOM 140 O GLU A 13 4.276 -13.991 9.919 1.00 0.00 O ATOM 141 CB GLU A 13 2.460 -14.436 12.153 1.00 0.00 C ATOM 142 CG GLU A 13 3.850 -14.218 12.726 1.00 0.00 C ATOM 143 CD GLU A 13 3.820 -13.614 14.117 1.00 0.00 C ATOM 144 OE1 GLU A 13 3.184 -12.552 14.288 1.00 0.00 O ATOM 145 OE2 GLU A 13 4.432 -14.201 15.032 1.00 0.00 O ATOM 0 H GLU A 13 4.050 -16.482 11.409 1.00 0.00 H new ATOM 0 HA GLU A 13 1.420 -15.422 10.551 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.995 -13.467 11.972 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.848 -14.950 12.894 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.379 -15.171 12.759 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.414 -13.563 12.062 1.00 0.00 H new ATOM 152 N ASN A 14 2.472 -14.310 8.614 1.00 0.00 N ATOM 153 CA ASN A 14 3.026 -13.580 7.481 1.00 0.00 C ATOM 154 C ASN A 14 2.034 -12.542 6.964 1.00 0.00 C ATOM 155 O ASN A 14 1.030 -12.885 6.342 1.00 0.00 O ATOM 156 CB ASN A 14 3.400 -14.548 6.357 1.00 0.00 C ATOM 157 CG ASN A 14 4.377 -13.939 5.370 1.00 0.00 C ATOM 158 OD1 ASN A 14 3.921 -12.938 4.626 1.00 0.00 O flip ATOM 159 ND2 ASN A 14 5.529 -14.364 5.277 1.00 0.00 N flip ATOM 0 H ASN A 14 1.538 -14.689 8.456 1.00 0.00 H new ATOM 0 HA ASN A 14 3.923 -13.062 7.819 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.837 -15.449 6.788 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.497 -14.853 5.829 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.837 -15.135 5.869 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.175 -13.945 4.608 1.00 0.00 H new ATOM 166 N SER A 15 2.325 -11.271 7.225 1.00 0.00 N ATOM 167 CA SER A 15 1.457 -10.183 6.790 1.00 0.00 C ATOM 168 C SER A 15 0.935 -10.436 5.379 1.00 0.00 C ATOM 169 O SER A 15 1.710 -10.551 4.429 1.00 0.00 O ATOM 170 CB SER A 15 2.210 -8.853 6.837 1.00 0.00 C ATOM 171 OG SER A 15 3.147 -8.759 5.778 1.00 0.00 O ATOM 0 H SER A 15 3.155 -10.970 7.735 1.00 0.00 H new ATOM 0 HA SER A 15 0.606 -10.135 7.470 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.501 -8.028 6.773 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.726 -8.757 7.792 1.00 0.00 H new ATOM 0 HG SER A 15 2.944 -9.437 5.100 1.00 0.00 H new ATOM 177 N LYS A 16 -0.384 -10.522 5.249 1.00 0.00 N ATOM 178 CA LYS A 16 -1.012 -10.760 3.955 1.00 0.00 C ATOM 179 C LYS A 16 -2.011 -9.656 3.624 1.00 0.00 C ATOM 180 O LYS A 16 -2.114 -9.223 2.476 1.00 0.00 O ATOM 181 CB LYS A 16 -1.718 -12.118 3.950 1.00 0.00 C ATOM 182 CG LYS A 16 -2.766 -12.264 5.039 1.00 0.00 C ATOM 183 CD LYS A 16 -3.585 -13.531 4.859 1.00 0.00 C ATOM 184 CE LYS A 16 -4.693 -13.630 5.895 1.00 0.00 C ATOM 185 NZ LYS A 16 -5.932 -12.933 5.450 1.00 0.00 N ATOM 0 H LYS A 16 -1.040 -10.430 6.025 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.231 -10.760 3.195 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.191 -12.268 2.980 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.973 -12.905 4.067 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.279 -12.280 6.014 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.427 -11.398 5.027 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.018 -13.546 3.859 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.933 -14.401 4.938 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.916 -14.679 6.089 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.351 -13.198 6.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.763 -13.414 5.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.912 -11.946 5.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.987 -12.951 4.412 1.00 0.00 H new ATOM 199 N ASP A 17 -2.743 -9.204 4.636 1.00 0.00 N ATOM 200 CA ASP A 17 -3.733 -8.147 4.452 1.00 0.00 C ATOM 201 C ASP A 17 -3.236 -6.831 5.041 1.00 0.00 C ATOM 202 O ASP A 17 -2.157 -6.769 5.631 1.00 0.00 O ATOM 203 CB ASP A 17 -5.059 -8.543 5.102 1.00 0.00 C ATOM 204 CG ASP A 17 -4.872 -9.143 6.482 1.00 0.00 C ATOM 205 OD1 ASP A 17 -4.165 -8.526 7.306 1.00 0.00 O ATOM 206 OD2 ASP A 17 -5.431 -10.231 6.737 1.00 0.00 O ATOM 0 H ASP A 17 -2.670 -9.552 5.592 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.889 -8.010 3.382 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.701 -7.665 5.175 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.573 -9.261 4.463 1.00 0.00 H new ATOM 211 N CYS A 18 -4.031 -5.778 4.877 1.00 0.00 N ATOM 212 CA CYS A 18 -3.673 -4.461 5.389 1.00 0.00 C ATOM 213 C CYS A 18 -3.616 -4.468 6.914 1.00 0.00 C ATOM 214 O CYS A 18 -4.539 -4.939 7.579 1.00 0.00 O ATOM 215 CB CYS A 18 -4.680 -3.413 4.910 1.00 0.00 C ATOM 216 SG CYS A 18 -4.284 -1.712 5.425 1.00 0.00 S ATOM 0 H CYS A 18 -4.928 -5.812 4.393 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.685 -4.206 5.007 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.735 -3.448 3.822 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.668 -3.675 5.288 1.00 0.00 H new ATOM 221 N VAL A 19 -2.524 -3.943 7.462 1.00 0.00 N ATOM 222 CA VAL A 19 -2.346 -3.887 8.908 1.00 0.00 C ATOM 223 C VAL A 19 -2.803 -2.545 9.467 1.00 0.00 C ATOM 224 O VAL A 19 -2.316 -2.093 10.503 1.00 0.00 O ATOM 225 CB VAL A 19 -0.876 -4.122 9.302 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.377 -5.445 8.742 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.006 -2.968 8.823 1.00 0.00 C ATOM 0 H VAL A 19 -1.750 -3.551 6.926 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.959 -4.681 9.333 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.812 -4.169 10.389 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.663 -5.593 9.031 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.983 -6.260 9.138 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.453 -5.432 7.655 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.030 -3.150 9.110 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.074 -2.887 7.738 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.351 -2.039 9.278 1.00 0.00 H new ATOM 237 N VAL A 20 -3.744 -1.911 8.774 1.00 0.00 N ATOM 238 CA VAL A 20 -4.269 -0.620 9.201 1.00 0.00 C ATOM 239 C VAL A 20 -5.787 -0.665 9.348 1.00 0.00 C ATOM 240 O VAL A 20 -6.330 -0.329 10.401 1.00 0.00 O ATOM 241 CB VAL A 20 -3.894 0.495 8.208 1.00 0.00 C ATOM 242 CG1 VAL A 20 -4.540 1.812 8.613 1.00 0.00 C ATOM 243 CG2 VAL A 20 -2.382 0.641 8.118 1.00 0.00 C ATOM 0 H VAL A 20 -4.158 -2.271 7.914 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.819 -0.400 10.169 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.271 0.221 7.223 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.263 2.588 7.899 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.624 1.698 8.623 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.196 2.095 9.608 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.134 1.433 7.412 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.982 0.892 9.100 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.945 -0.298 7.778 1.00 0.00 H new ATOM 253 N CYS A 21 -6.466 -1.083 8.286 1.00 0.00 N ATOM 254 CA CYS A 21 -7.921 -1.172 8.295 1.00 0.00 C ATOM 255 C CYS A 21 -8.376 -2.629 8.294 1.00 0.00 C ATOM 256 O CYS A 21 -9.522 -2.931 8.625 1.00 0.00 O ATOM 257 CB CYS A 21 -8.505 -0.444 7.083 1.00 0.00 C ATOM 258 SG CYS A 21 -8.122 -1.231 5.485 1.00 0.00 S ATOM 0 H CYS A 21 -6.032 -1.366 7.407 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.284 -0.696 9.206 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.587 -0.384 7.196 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.129 0.579 7.071 1.00 0.00 H new ATOM 263 N GLN A 22 -7.470 -3.526 7.921 1.00 0.00 N ATOM 264 CA GLN A 22 -7.779 -4.950 7.877 1.00 0.00 C ATOM 265 C GLN A 22 -9.174 -5.188 7.308 1.00 0.00 C ATOM 266 O GLN A 22 -9.891 -6.084 7.751 1.00 0.00 O ATOM 267 CB GLN A 22 -7.674 -5.559 9.276 1.00 0.00 C ATOM 268 CG GLN A 22 -8.769 -5.096 10.224 1.00 0.00 C ATOM 269 CD GLN A 22 -9.096 -6.127 11.287 1.00 0.00 C ATOM 270 OE1 GLN A 22 -8.621 -6.039 12.419 1.00 0.00 O ATOM 271 NE2 GLN A 22 -9.911 -7.112 10.926 1.00 0.00 N ATOM 0 H GLN A 22 -6.516 -3.292 7.645 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.054 -5.434 7.223 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -7.711 -6.645 9.194 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.704 -5.304 9.702 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.459 -4.169 10.706 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.669 -4.872 9.651 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.281 -7.145 9.976 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.166 -7.835 11.599 1.00 0.00 H new ATOM 280 N ASN A 23 -9.552 -4.378 6.325 1.00 0.00 N ATOM 281 CA ASN A 23 -10.862 -4.499 5.695 1.00 0.00 C ATOM 282 C ASN A 23 -10.728 -4.643 4.182 1.00 0.00 C ATOM 283 O ASN A 23 -11.535 -5.312 3.537 1.00 0.00 O ATOM 284 CB ASN A 23 -11.726 -3.282 6.028 1.00 0.00 C ATOM 285 CG ASN A 23 -13.208 -3.601 6.010 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.789 -3.841 4.953 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.827 -3.605 7.186 1.00 0.00 N ATOM 0 H ASN A 23 -8.970 -3.631 5.947 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.343 -5.396 6.086 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.451 -2.903 7.012 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.520 -2.487 5.312 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.824 -3.813 7.237 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.305 -3.400 8.038 1.00 0.00 H new ATOM 294 N GLY A 24 -9.702 -4.011 3.622 1.00 0.00 N ATOM 295 CA GLY A 24 -9.479 -4.082 2.189 1.00 0.00 C ATOM 296 C GLY A 24 -8.428 -5.107 1.815 1.00 0.00 C ATOM 297 O GLY A 24 -8.151 -6.031 2.581 1.00 0.00 O ATOM 0 H GLY A 24 -9.021 -3.451 4.134 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.416 -4.329 1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.172 -3.102 1.823 1.00 0.00 H new ATOM 301 N THR A 25 -7.843 -4.947 0.632 1.00 0.00 N ATOM 302 CA THR A 25 -6.819 -5.869 0.156 1.00 0.00 C ATOM 303 C THR A 25 -5.592 -5.115 -0.345 1.00 0.00 C ATOM 304 O THR A 25 -5.581 -4.598 -1.462 1.00 0.00 O ATOM 305 CB THR A 25 -7.352 -6.767 -0.975 1.00 0.00 C ATOM 306 OG1 THR A 25 -8.449 -7.556 -0.499 1.00 0.00 O ATOM 307 CG2 THR A 25 -6.257 -7.679 -1.505 1.00 0.00 C ATOM 0 H THR A 25 -8.061 -4.188 -0.014 1.00 0.00 H new ATOM 0 HA THR A 25 -6.538 -6.494 1.004 1.00 0.00 H new ATOM 0 HB THR A 25 -7.692 -6.125 -1.788 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.783 -8.123 -1.225 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.658 -8.304 -2.303 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.437 -7.075 -1.894 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.889 -8.313 -0.698 1.00 0.00 H new ATOM 315 N VAL A 26 -4.557 -5.058 0.489 1.00 0.00 N ATOM 316 CA VAL A 26 -3.323 -4.369 0.129 1.00 0.00 C ATOM 317 C VAL A 26 -2.934 -4.657 -1.317 1.00 0.00 C ATOM 318 O VAL A 26 -2.714 -5.807 -1.693 1.00 0.00 O ATOM 319 CB VAL A 26 -2.162 -4.781 1.053 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.256 -4.052 2.385 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.153 -6.287 1.259 1.00 0.00 C ATOM 0 H VAL A 26 -4.549 -5.480 1.417 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.510 -3.302 0.246 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.223 -4.498 0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.428 -4.355 3.025 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.208 -2.976 2.215 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.200 -4.301 2.870 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.326 -6.560 1.914 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.094 -6.598 1.713 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.033 -6.785 0.297 1.00 0.00 H new ATOM 331 N ASN A 27 -2.852 -3.603 -2.122 1.00 0.00 N ATOM 332 CA ASN A 27 -2.489 -3.742 -3.529 1.00 0.00 C ATOM 333 C ASN A 27 -1.433 -2.714 -3.922 1.00 0.00 C ATOM 334 O ASN A 27 -1.446 -2.193 -5.037 1.00 0.00 O ATOM 335 CB ASN A 27 -3.727 -3.583 -4.413 1.00 0.00 C ATOM 336 CG ASN A 27 -3.388 -3.620 -5.891 1.00 0.00 C ATOM 337 OD1 ASN A 27 -2.434 -4.278 -6.306 1.00 0.00 O ATOM 338 ND2 ASN A 27 -4.173 -2.910 -6.695 1.00 0.00 N ATOM 0 H ASN A 27 -3.032 -2.644 -1.825 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.072 -4.738 -3.675 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.438 -4.378 -4.186 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.219 -2.639 -4.179 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.995 -2.896 -7.699 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.953 -2.379 -6.308 1.00 0.00 H new ATOM 345 N TRP A 28 -0.521 -2.428 -3.000 1.00 0.00 N ATOM 346 CA TRP A 28 0.543 -1.463 -3.251 1.00 0.00 C ATOM 347 C TRP A 28 1.767 -1.766 -2.394 1.00 0.00 C ATOM 348 O TRP A 28 1.661 -1.930 -1.178 1.00 0.00 O ATOM 349 CB TRP A 28 0.048 -0.043 -2.969 1.00 0.00 C ATOM 350 CG TRP A 28 -1.002 0.422 -3.932 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.322 0.067 -3.940 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.821 1.325 -5.028 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.970 0.695 -4.975 1.00 0.00 N ATOM 354 CE2 TRP A 28 -2.073 1.473 -5.657 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.276 2.024 -5.538 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -2.254 2.291 -6.770 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.094 2.835 -6.643 1.00 0.00 C ATOM 358 CH2 TRP A 28 -1.163 2.964 -7.248 1.00 0.00 C ATOM 0 H TRP A 28 -0.497 -2.851 -2.072 1.00 0.00 H new ATOM 0 HA TRP A 28 0.829 -1.540 -4.300 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.353 -0.000 -1.956 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.894 0.643 -3.006 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.787 -0.608 -3.236 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.960 0.598 -5.200 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.249 1.933 -5.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.222 2.390 -7.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 0.935 3.378 -7.047 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.273 3.607 -8.109 1.00 0.00 H new ATOM 369 N VAL A 29 2.929 -1.840 -3.035 1.00 0.00 N ATOM 370 CA VAL A 29 4.174 -2.123 -2.331 1.00 0.00 C ATOM 371 C VAL A 29 4.905 -0.836 -1.969 1.00 0.00 C ATOM 372 O VAL A 29 5.012 0.082 -2.784 1.00 0.00 O ATOM 373 CB VAL A 29 5.108 -3.011 -3.176 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.480 -4.377 -3.407 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.433 -2.333 -4.498 1.00 0.00 C ATOM 0 H VAL A 29 3.034 -1.708 -4.041 1.00 0.00 H new ATOM 0 HA VAL A 29 3.907 -2.655 -1.418 1.00 0.00 H new ATOM 0 HB VAL A 29 6.040 -3.154 -2.629 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.153 -4.991 -4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.303 -4.863 -2.448 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.533 -4.258 -3.934 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.094 -2.973 -5.083 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.512 -2.158 -5.054 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.927 -1.380 -4.307 1.00 0.00 H new ATOM 385 N LEU A 30 5.408 -0.773 -0.741 1.00 0.00 N ATOM 386 CA LEU A 30 6.131 0.403 -0.269 1.00 0.00 C ATOM 387 C LEU A 30 7.635 0.228 -0.454 1.00 0.00 C ATOM 388 O LEU A 30 8.379 0.090 0.518 1.00 0.00 O ATOM 389 CB LEU A 30 5.814 0.664 1.204 1.00 0.00 C ATOM 390 CG LEU A 30 4.330 0.728 1.571 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.158 0.883 3.074 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.647 1.869 0.832 1.00 0.00 C ATOM 0 H LEU A 30 5.328 -1.523 -0.054 1.00 0.00 H new ATOM 0 HA LEU A 30 5.808 1.259 -0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.281 -0.120 1.800 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.280 1.606 1.494 1.00 0.00 H new ATOM 0 HG LEU A 30 3.859 -0.207 1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.096 0.927 3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.611 0.032 3.582 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.643 1.802 3.403 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.592 1.900 1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.120 2.813 1.104 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.739 1.713 -0.243 1.00 0.00 H new ATOM 404 N LEU A 31 8.077 0.237 -1.706 1.00 0.00 N ATOM 405 CA LEU A 31 9.493 0.082 -2.019 1.00 0.00 C ATOM 406 C LEU A 31 10.334 1.099 -1.255 1.00 0.00 C ATOM 407 O LEU A 31 9.846 2.140 -0.814 1.00 0.00 O ATOM 408 CB LEU A 31 9.723 0.238 -3.524 1.00 0.00 C ATOM 409 CG LEU A 31 9.407 -0.987 -4.383 1.00 0.00 C ATOM 410 CD1 LEU A 31 8.891 -0.562 -5.749 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.638 -1.870 -4.526 1.00 0.00 C ATOM 0 H LEU A 31 7.475 0.350 -2.522 1.00 0.00 H new ATOM 0 HA LEU A 31 9.800 -0.918 -1.713 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.117 1.072 -3.879 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.766 0.510 -3.685 1.00 0.00 H new ATOM 0 HG LEU A 31 8.627 -1.564 -3.886 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.671 -1.447 -6.346 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.983 0.028 -5.627 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.649 0.038 -6.254 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.395 -2.737 -5.140 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.439 -1.303 -5.000 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.963 -2.203 -3.540 1.00 0.00 H new ATOM 423 N PRO A 32 11.631 0.795 -1.097 1.00 0.00 N ATOM 424 CA PRO A 32 12.223 -0.441 -1.616 1.00 0.00 C ATOM 425 C PRO A 32 11.741 -1.677 -0.865 1.00 0.00 C ATOM 426 O PRO A 32 11.382 -2.686 -1.474 1.00 0.00 O ATOM 427 CB PRO A 32 13.724 -0.234 -1.396 1.00 0.00 C ATOM 428 CG PRO A 32 13.812 0.729 -0.263 1.00 0.00 C ATOM 429 CD PRO A 32 12.618 1.633 -0.396 1.00 0.00 C ATOM 0 HA PRO A 32 11.950 -0.617 -2.656 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.222 -1.173 -1.157 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.204 0.162 -2.291 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.802 0.208 0.694 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.740 1.299 -0.306 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.250 1.958 0.577 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.856 2.533 -0.963 1.00 0.00 H new ATOM 437 N CYS A 33 11.732 -1.592 0.462 1.00 0.00 N ATOM 438 CA CYS A 33 11.293 -2.702 1.297 1.00 0.00 C ATOM 439 C CYS A 33 10.268 -3.563 0.562 1.00 0.00 C ATOM 440 O CYS A 33 10.306 -4.792 0.639 1.00 0.00 O ATOM 441 CB CYS A 33 10.692 -2.179 2.603 1.00 0.00 C ATOM 442 SG CYS A 33 8.915 -1.794 2.503 1.00 0.00 S ATOM 0 H CYS A 33 12.024 -0.764 0.981 1.00 0.00 H new ATOM 0 HA CYS A 33 12.163 -3.318 1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.848 -2.922 3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.231 -1.281 2.904 1.00 0.00 H new ATOM 447 N ARG A 34 9.356 -2.910 -0.148 1.00 0.00 N ATOM 448 CA ARG A 34 8.320 -3.615 -0.894 1.00 0.00 C ATOM 449 C ARG A 34 7.360 -4.332 0.050 1.00 0.00 C ATOM 450 O ARG A 34 7.126 -5.534 -0.080 1.00 0.00 O ATOM 451 CB ARG A 34 8.953 -4.621 -1.858 1.00 0.00 C ATOM 452 CG ARG A 34 7.952 -5.284 -2.789 1.00 0.00 C ATOM 453 CD ARG A 34 8.650 -6.053 -3.900 1.00 0.00 C ATOM 454 NE ARG A 34 9.330 -7.244 -3.398 1.00 0.00 N ATOM 455 CZ ARG A 34 10.589 -7.248 -2.975 1.00 0.00 C ATOM 456 NH1 ARG A 34 11.301 -6.129 -2.993 1.00 0.00 N ATOM 457 NH2 ARG A 34 11.138 -8.371 -2.532 1.00 0.00 N ATOM 0 H ARG A 34 9.312 -1.894 -0.223 1.00 0.00 H new ATOM 0 HA ARG A 34 7.755 -2.879 -1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.710 -4.113 -2.455 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.466 -5.391 -1.281 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.317 -5.962 -2.219 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.300 -4.526 -3.223 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.919 -6.344 -4.654 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.374 -5.403 -4.392 1.00 0.00 H new ATOM 0 HE ARG A 34 8.810 -8.121 -3.371 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.882 -5.263 -3.332 1.00 0.00 H new ATOM 0 HH12 ARG A 34 12.268 -6.134 -2.668 1.00 0.00 H new ATOM 0 HH21 ARG A 34 10.593 -9.233 -2.516 1.00 0.00 H new ATOM 0 HH22 ARG A 34 12.105 -8.373 -2.207 1.00 0.00 H new ATOM 471 N HIS A 35 6.809 -3.587 1.003 1.00 0.00 N ATOM 472 CA HIS A 35 5.874 -4.152 1.970 1.00 0.00 C ATOM 473 C HIS A 35 4.448 -3.692 1.681 1.00 0.00 C ATOM 474 O HIS A 35 4.105 -2.528 1.892 1.00 0.00 O ATOM 475 CB HIS A 35 6.273 -3.751 3.391 1.00 0.00 C ATOM 476 CG HIS A 35 7.563 -4.362 3.845 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.252 -3.926 4.956 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.288 -5.384 3.333 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.346 -4.651 5.107 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.390 -5.543 4.134 1.00 0.00 N ATOM 0 H HIS A 35 6.993 -2.591 1.126 1.00 0.00 H new ATOM 0 HA HIS A 35 5.911 -5.238 1.882 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.356 -2.665 3.444 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.480 -4.044 4.079 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.044 -5.966 2.457 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.079 -4.534 5.892 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.125 -6.238 4.000 1.00 0.00 H new ATOM 488 N THR A 36 3.622 -4.612 1.194 1.00 0.00 N ATOM 489 CA THR A 36 2.235 -4.301 0.873 1.00 0.00 C ATOM 490 C THR A 36 1.366 -4.309 2.126 1.00 0.00 C ATOM 491 O THR A 36 0.555 -5.214 2.325 1.00 0.00 O ATOM 492 CB THR A 36 1.655 -5.300 -0.145 1.00 0.00 C ATOM 493 OG1 THR A 36 2.699 -5.798 -0.991 1.00 0.00 O ATOM 494 CG2 THR A 36 0.577 -4.645 -0.994 1.00 0.00 C ATOM 0 H THR A 36 3.890 -5.579 1.013 1.00 0.00 H new ATOM 0 HA THR A 36 2.229 -3.303 0.435 1.00 0.00 H new ATOM 0 HB THR A 36 1.207 -6.127 0.406 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.323 -6.434 -1.635 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.183 -5.371 -1.705 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.229 -4.293 -0.350 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.003 -3.801 -1.536 1.00 0.00 H new ATOM 502 N CYS A 37 1.540 -3.296 2.967 1.00 0.00 N ATOM 503 CA CYS A 37 0.772 -3.186 4.202 1.00 0.00 C ATOM 504 C CYS A 37 -0.092 -1.928 4.195 1.00 0.00 C ATOM 505 O CYS A 37 -0.314 -1.308 5.236 1.00 0.00 O ATOM 506 CB CYS A 37 1.708 -3.169 5.411 1.00 0.00 C ATOM 507 SG CYS A 37 3.042 -1.954 5.294 1.00 0.00 S ATOM 0 H CYS A 37 2.206 -2.539 2.816 1.00 0.00 H new ATOM 0 HA CYS A 37 0.117 -4.055 4.271 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.123 -2.965 6.307 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.144 -4.161 5.534 1.00 0.00 H new ATOM 0 HG CYS A 37 4.076 -2.380 5.957 1.00 0.00 H new ATOM 513 N LEU A 38 -0.576 -1.556 3.015 1.00 0.00 N ATOM 514 CA LEU A 38 -1.414 -0.371 2.871 1.00 0.00 C ATOM 515 C LEU A 38 -2.285 -0.468 1.622 1.00 0.00 C ATOM 516 O LEU A 38 -1.777 -0.516 0.501 1.00 0.00 O ATOM 517 CB LEU A 38 -0.546 0.887 2.807 1.00 0.00 C ATOM 518 CG LEU A 38 0.136 1.301 4.111 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.024 2.514 3.888 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.901 1.588 5.187 1.00 0.00 C ATOM 0 H LEU A 38 -0.402 -2.058 2.144 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.067 -0.310 3.742 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.224 0.734 2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.167 1.715 2.467 1.00 0.00 H new ATOM 0 HG LEU A 38 0.763 0.475 4.448 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.501 2.794 4.828 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.789 2.274 3.150 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.420 3.346 3.526 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.398 1.881 6.108 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.554 2.396 4.857 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.495 0.692 5.368 1.00 0.00 H new ATOM 532 N CYS A 39 -3.598 -0.493 1.824 1.00 0.00 N ATOM 533 CA CYS A 39 -4.540 -0.582 0.714 1.00 0.00 C ATOM 534 C CYS A 39 -4.348 0.580 -0.256 1.00 0.00 C ATOM 535 O CYS A 39 -3.643 1.544 0.044 1.00 0.00 O ATOM 536 CB CYS A 39 -5.978 -0.591 1.238 1.00 0.00 C ATOM 537 SG CYS A 39 -6.303 -1.870 2.494 1.00 0.00 S ATOM 0 H CYS A 39 -4.034 -0.453 2.745 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.349 -1.513 0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.205 0.387 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.658 -0.739 0.399 1.00 0.00 H new ATOM 542 N ASP A 40 -4.980 0.482 -1.421 1.00 0.00 N ATOM 543 CA ASP A 40 -4.882 1.524 -2.436 1.00 0.00 C ATOM 544 C ASP A 40 -5.030 2.907 -1.809 1.00 0.00 C ATOM 545 O ASP A 40 -4.515 3.895 -2.332 1.00 0.00 O ATOM 546 CB ASP A 40 -5.948 1.321 -3.513 1.00 0.00 C ATOM 547 CG ASP A 40 -7.296 1.884 -3.105 1.00 0.00 C ATOM 548 OD1 ASP A 40 -7.811 1.483 -2.041 1.00 0.00 O ATOM 549 OD2 ASP A 40 -7.835 2.727 -3.853 1.00 0.00 O ATOM 0 H ASP A 40 -5.566 -0.310 -1.686 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.896 1.457 -2.897 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.622 1.798 -4.437 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.050 0.256 -3.723 1.00 0.00 H new ATOM 554 N GLY A 41 -5.740 2.970 -0.686 1.00 0.00 N ATOM 555 CA GLY A 41 -5.945 4.237 -0.009 1.00 0.00 C ATOM 556 C GLY A 41 -4.979 4.442 1.141 1.00 0.00 C ATOM 557 O GLY A 41 -4.315 5.474 1.228 1.00 0.00 O ATOM 0 H GLY A 41 -6.176 2.167 -0.234 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.831 5.051 -0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.967 4.284 0.366 1.00 0.00 H new ATOM 561 N CYS A 42 -4.902 3.456 2.030 1.00 0.00 N ATOM 562 CA CYS A 42 -4.013 3.533 3.182 1.00 0.00 C ATOM 563 C CYS A 42 -2.577 3.808 2.744 1.00 0.00 C ATOM 564 O CYS A 42 -1.736 4.206 3.551 1.00 0.00 O ATOM 565 CB CYS A 42 -4.072 2.232 3.986 1.00 0.00 C ATOM 566 SG CYS A 42 -5.762 1.619 4.285 1.00 0.00 S ATOM 0 H CYS A 42 -5.445 2.595 1.974 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.346 4.358 3.812 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.507 1.465 3.457 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.578 2.387 4.945 1.00 0.00 H new ATOM 571 N VAL A 43 -2.304 3.594 1.462 1.00 0.00 N ATOM 572 CA VAL A 43 -0.972 3.820 0.915 1.00 0.00 C ATOM 573 C VAL A 43 -0.545 5.274 1.091 1.00 0.00 C ATOM 574 O VAL A 43 0.622 5.562 1.356 1.00 0.00 O ATOM 575 CB VAL A 43 -0.908 3.455 -0.580 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.834 4.351 -1.388 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.522 3.551 -1.091 1.00 0.00 C ATOM 0 H VAL A 43 -2.988 3.264 0.782 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.290 3.174 1.468 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.243 2.425 -0.700 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.776 4.079 -2.442 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.858 4.226 -1.037 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.533 5.391 -1.265 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.549 3.290 -2.149 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.888 4.569 -0.959 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.155 2.863 -0.531 1.00 0.00 H new ATOM 587 N LYS A 44 -1.499 6.186 0.942 1.00 0.00 N ATOM 588 CA LYS A 44 -1.224 7.611 1.084 1.00 0.00 C ATOM 589 C LYS A 44 -1.385 8.053 2.536 1.00 0.00 C ATOM 590 O LYS A 44 -0.868 9.094 2.938 1.00 0.00 O ATOM 591 CB LYS A 44 -2.159 8.424 0.186 1.00 0.00 C ATOM 592 CG LYS A 44 -3.546 8.622 0.772 1.00 0.00 C ATOM 593 CD LYS A 44 -4.604 8.700 -0.316 1.00 0.00 C ATOM 594 CE LYS A 44 -6.007 8.591 0.264 1.00 0.00 C ATOM 595 NZ LYS A 44 -7.053 8.727 -0.788 1.00 0.00 N ATOM 0 H LYS A 44 -2.470 5.964 0.723 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.193 7.789 0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.711 9.400 -0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.249 7.923 -0.778 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.778 7.799 1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.564 9.536 1.365 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.504 9.642 -0.856 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.444 7.900 -1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.119 7.630 0.766 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.149 9.364 1.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.995 8.647 -0.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.962 9.654 -1.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.933 7.974 -1.496 1.00 0.00 H new ATOM 609 N TYR A 45 -2.104 7.254 3.315 1.00 0.00 N ATOM 610 CA TYR A 45 -2.333 7.563 4.722 1.00 0.00 C ATOM 611 C TYR A 45 -1.012 7.736 5.465 1.00 0.00 C ATOM 612 O TYR A 45 -0.845 8.669 6.252 1.00 0.00 O ATOM 613 CB TYR A 45 -3.161 6.459 5.381 1.00 0.00 C ATOM 614 CG TYR A 45 -4.653 6.630 5.202 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.196 6.886 3.948 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.518 6.537 6.285 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.558 7.044 3.780 1.00 0.00 C ATOM 618 CE2 TYR A 45 -6.881 6.693 6.125 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.397 6.947 4.871 1.00 0.00 C ATOM 620 OH TYR A 45 -8.753 7.103 4.709 1.00 0.00 O ATOM 0 H TYR A 45 -2.538 6.388 2.997 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.884 8.502 4.775 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.862 5.496 4.967 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.932 6.432 6.446 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.543 6.963 3.092 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.118 6.339 7.269 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.964 7.243 2.799 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.540 6.617 6.977 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.200 7.004 5.576 1.00 0.00 H new ATOM 630 N PHE A 46 -0.074 6.831 5.207 1.00 0.00 N ATOM 631 CA PHE A 46 1.234 6.880 5.851 1.00 0.00 C ATOM 632 C PHE A 46 2.350 6.922 4.812 1.00 0.00 C ATOM 633 O PHE A 46 2.683 5.906 4.204 1.00 0.00 O ATOM 634 CB PHE A 46 1.421 5.670 6.769 1.00 0.00 C ATOM 635 CG PHE A 46 0.154 5.228 7.443 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.838 4.580 6.726 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.044 5.460 8.795 1.00 0.00 C ATOM 638 CE1 PHE A 46 -2.005 4.172 7.344 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.208 5.054 9.419 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.190 4.408 8.693 1.00 0.00 C ATOM 0 H PHE A 46 -0.195 6.055 4.557 1.00 0.00 H new ATOM 0 HA PHE A 46 1.283 7.790 6.448 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.822 4.840 6.186 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.163 5.913 7.530 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.698 4.391 5.672 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.721 5.964 9.368 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.772 3.669 6.773 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.350 5.241 10.473 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.100 4.088 9.179 1.00 0.00 H new ATOM 650 N GLN A 47 2.921 8.106 4.614 1.00 0.00 N ATOM 651 CA GLN A 47 4.000 8.281 3.647 1.00 0.00 C ATOM 652 C GLN A 47 5.123 7.280 3.897 1.00 0.00 C ATOM 653 O GLN A 47 5.925 7.000 3.007 1.00 0.00 O ATOM 654 CB GLN A 47 4.547 9.708 3.715 1.00 0.00 C ATOM 655 CG GLN A 47 5.374 10.100 2.502 1.00 0.00 C ATOM 656 CD GLN A 47 4.527 10.316 1.263 1.00 0.00 C ATOM 657 OE1 GLN A 47 3.366 9.910 1.213 1.00 0.00 O ATOM 658 NE2 GLN A 47 5.105 10.959 0.255 1.00 0.00 N ATOM 0 H GLN A 47 2.655 8.957 5.109 1.00 0.00 H new ATOM 0 HA GLN A 47 3.595 8.102 2.651 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.714 10.403 3.816 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.159 9.811 4.611 1.00 0.00 H new ATOM 0 HG2 GLN A 47 5.927 11.013 2.723 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.111 9.322 2.303 1.00 0.00 H new ATOM 0 HE21 GLN A 47 6.070 11.278 0.340 1.00 0.00 H new ATOM 0 HE22 GLN A 47 4.584 11.134 -0.604 1.00 0.00 H new ATOM 667 N GLN A 48 5.172 6.745 5.112 1.00 0.00 N ATOM 668 CA GLN A 48 6.199 5.775 5.478 1.00 0.00 C ATOM 669 C GLN A 48 5.583 4.404 5.739 1.00 0.00 C ATOM 670 O GLN A 48 4.375 4.283 5.944 1.00 0.00 O ATOM 671 CB GLN A 48 6.960 6.250 6.717 1.00 0.00 C ATOM 672 CG GLN A 48 8.087 7.221 6.403 1.00 0.00 C ATOM 673 CD GLN A 48 8.667 7.864 7.647 1.00 0.00 C ATOM 674 OE1 GLN A 48 8.540 9.072 7.852 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.307 7.059 8.487 1.00 0.00 N ATOM 0 H GLN A 48 4.514 6.966 5.859 1.00 0.00 H new ATOM 0 HA GLN A 48 6.896 5.688 4.644 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.260 6.728 7.402 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.372 5.384 7.235 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.877 6.694 5.869 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.716 7.999 5.736 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.389 6.064 8.278 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.717 7.436 9.342 1.00 0.00 H new ATOM 684 N CYS A 49 6.423 3.374 5.732 1.00 0.00 N ATOM 685 CA CYS A 49 5.963 2.011 5.967 1.00 0.00 C ATOM 686 C CYS A 49 5.594 1.806 7.433 1.00 0.00 C ATOM 687 O CYS A 49 6.421 1.954 8.333 1.00 0.00 O ATOM 688 CB CYS A 49 7.042 1.008 5.556 1.00 0.00 C ATOM 689 SG CYS A 49 6.447 -0.708 5.409 1.00 0.00 S ATOM 0 H CYS A 49 7.426 3.458 5.566 1.00 0.00 H new ATOM 0 HA CYS A 49 5.073 1.845 5.360 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.465 1.317 4.600 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.850 1.040 6.287 1.00 0.00 H new ATOM 694 N PRO A 50 4.323 1.459 7.682 1.00 0.00 N ATOM 695 CA PRO A 50 3.815 1.226 9.037 1.00 0.00 C ATOM 696 C PRO A 50 4.387 -0.044 9.659 1.00 0.00 C ATOM 697 O PRO A 50 3.940 -0.481 10.719 1.00 0.00 O ATOM 698 CB PRO A 50 2.305 1.088 8.831 1.00 0.00 C ATOM 699 CG PRO A 50 2.154 0.630 7.422 1.00 0.00 C ATOM 700 CD PRO A 50 3.283 1.265 6.657 1.00 0.00 C ATOM 0 HA PRO A 50 4.093 2.028 9.721 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.875 0.370 9.529 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.795 2.037 8.995 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.202 -0.457 7.358 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.189 0.931 7.015 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.631 0.623 5.848 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.981 2.211 6.207 1.00 0.00 H new ATOM 708 N MET A 51 5.376 -0.631 8.994 1.00 0.00 N ATOM 709 CA MET A 51 6.009 -1.850 9.484 1.00 0.00 C ATOM 710 C MET A 51 7.494 -1.622 9.747 1.00 0.00 C ATOM 711 O MET A 51 7.957 -1.728 10.883 1.00 0.00 O ATOM 712 CB MET A 51 5.826 -2.985 8.475 1.00 0.00 C ATOM 713 CG MET A 51 4.554 -3.789 8.691 1.00 0.00 C ATOM 714 SD MET A 51 4.049 -4.698 7.218 1.00 0.00 S ATOM 715 CE MET A 51 5.468 -5.765 6.974 1.00 0.00 C ATOM 0 H MET A 51 5.757 -0.282 8.114 1.00 0.00 H new ATOM 0 HA MET A 51 5.530 -2.128 10.423 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.816 -2.567 7.468 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.684 -3.655 8.534 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.707 -4.490 9.511 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.750 -3.117 8.992 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.243 -6.498 6.199 1.00 0.00 H new ATOM 0 HE2 MET A 51 6.326 -5.166 6.668 1.00 0.00 H new ATOM 0 HE3 MET A 51 5.700 -6.281 7.906 1.00 0.00 H new ATOM 725 N CYS A 52 8.237 -1.310 8.690 1.00 0.00 N ATOM 726 CA CYS A 52 9.670 -1.070 8.807 1.00 0.00 C ATOM 727 C CYS A 52 9.961 0.421 8.957 1.00 0.00 C ATOM 728 O CYS A 52 11.038 0.812 9.407 1.00 0.00 O ATOM 729 CB CYS A 52 10.403 -1.622 7.583 1.00 0.00 C ATOM 730 SG CYS A 52 9.950 -0.811 6.016 1.00 0.00 S ATOM 0 H CYS A 52 7.870 -1.218 7.743 1.00 0.00 H new ATOM 0 HA CYS A 52 10.027 -1.585 9.699 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.477 -1.516 7.737 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.197 -2.689 7.500 1.00 0.00 H new ATOM 735 N ARG A 53 8.991 1.248 8.579 1.00 0.00 N ATOM 736 CA ARG A 53 9.143 2.695 8.670 1.00 0.00 C ATOM 737 C ARG A 53 10.238 3.187 7.728 1.00 0.00 C ATOM 738 O ARG A 53 11.145 3.910 8.140 1.00 0.00 O ATOM 739 CB ARG A 53 9.469 3.106 10.107 1.00 0.00 C ATOM 740 CG ARG A 53 8.422 2.667 11.118 1.00 0.00 C ATOM 741 CD ARG A 53 7.262 3.648 11.179 1.00 0.00 C ATOM 742 NE ARG A 53 7.534 4.762 12.083 1.00 0.00 N ATOM 743 CZ ARG A 53 6.946 5.950 11.984 1.00 0.00 C ATOM 744 NH1 ARG A 53 6.059 6.176 11.024 1.00 0.00 N ATOM 745 NH2 ARG A 53 7.246 6.914 12.845 1.00 0.00 N ATOM 0 H ARG A 53 8.092 0.941 8.207 1.00 0.00 H new ATOM 0 HA ARG A 53 8.200 3.153 8.374 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.433 2.682 10.387 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.573 4.190 10.151 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.050 1.678 10.852 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.880 2.581 12.104 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.060 4.033 10.180 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.363 3.126 11.507 1.00 0.00 H new ATOM 0 HE ARG A 53 8.212 4.621 12.831 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.827 5.437 10.360 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.609 7.088 10.950 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.928 6.744 13.584 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.794 7.825 12.768 1.00 0.00 H new ATOM 759 N GLN A 54 10.145 2.792 6.463 1.00 0.00 N ATOM 760 CA GLN A 54 11.128 3.193 5.463 1.00 0.00 C ATOM 761 C GLN A 54 10.527 4.188 4.475 1.00 0.00 C ATOM 762 O GLN A 54 9.519 3.903 3.829 1.00 0.00 O ATOM 763 CB GLN A 54 11.654 1.967 4.714 1.00 0.00 C ATOM 764 CG GLN A 54 13.090 2.114 4.237 1.00 0.00 C ATOM 765 CD GLN A 54 13.598 0.876 3.526 1.00 0.00 C ATOM 766 OE1 GLN A 54 12.863 0.229 2.779 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.862 0.540 3.753 1.00 0.00 N ATOM 0 H GLN A 54 9.399 2.195 6.106 1.00 0.00 H new ATOM 0 HA GLN A 54 11.956 3.678 5.979 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.584 1.096 5.366 1.00 0.00 H new ATOM 0 HB3 GLN A 54 11.012 1.774 3.854 1.00 0.00 H new ATOM 0 HG2 GLN A 54 13.160 2.969 3.564 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.733 2.327 5.091 1.00 0.00 H new ATOM 0 HE21 GLN A 54 15.435 1.105 4.380 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.260 -0.283 3.301 1.00 0.00 H new ATOM 776 N PHE A 55 11.153 5.354 4.365 1.00 0.00 N ATOM 777 CA PHE A 55 10.678 6.392 3.458 1.00 0.00 C ATOM 778 C PHE A 55 10.264 5.795 2.115 1.00 0.00 C ATOM 779 O PHE A 55 11.106 5.338 1.341 1.00 0.00 O ATOM 780 CB PHE A 55 11.764 7.449 3.244 1.00 0.00 C ATOM 781 CG PHE A 55 11.583 8.250 1.987 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.548 9.165 1.877 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.449 8.089 0.916 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.379 9.903 0.720 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.284 8.825 -0.241 1.00 0.00 C ATOM 786 CZ PHE A 55 11.249 9.734 -0.340 1.00 0.00 C ATOM 0 H PHE A 55 11.990 5.604 4.892 1.00 0.00 H new ATOM 0 HA PHE A 55 9.806 6.863 3.911 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.774 8.126 4.098 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.737 6.958 3.215 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.866 9.303 2.703 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.261 7.381 0.987 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.567 10.611 0.645 1.00 0.00 H new ATOM 0 HE2 PHE A 55 12.965 8.690 -1.069 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.120 10.311 -1.244 1.00 0.00 H new ATOM 796 N VAL A 56 8.963 5.801 1.848 1.00 0.00 N ATOM 797 CA VAL A 56 8.436 5.259 0.601 1.00 0.00 C ATOM 798 C VAL A 56 8.837 6.128 -0.587 1.00 0.00 C ATOM 799 O VAL A 56 8.248 7.182 -0.824 1.00 0.00 O ATOM 800 CB VAL A 56 6.901 5.144 0.643 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.361 4.694 -0.706 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.469 4.187 1.745 1.00 0.00 C ATOM 0 H VAL A 56 8.254 6.175 2.478 1.00 0.00 H new ATOM 0 HA VAL A 56 8.864 4.264 0.482 1.00 0.00 H new ATOM 0 HB VAL A 56 6.487 6.128 0.863 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.275 4.619 -0.656 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.640 5.420 -1.470 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.781 3.721 -0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.381 4.117 1.761 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.893 3.201 1.557 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.823 4.557 2.707 1.00 0.00 H new ATOM 812 N GLN A 57 9.842 5.676 -1.331 1.00 0.00 N ATOM 813 CA GLN A 57 10.321 6.412 -2.495 1.00 0.00 C ATOM 814 C GLN A 57 9.482 6.090 -3.726 1.00 0.00 C ATOM 815 O GLN A 57 9.204 6.965 -4.545 1.00 0.00 O ATOM 816 CB GLN A 57 11.790 6.082 -2.764 1.00 0.00 C ATOM 817 CG GLN A 57 11.998 4.729 -3.425 1.00 0.00 C ATOM 818 CD GLN A 57 13.441 4.489 -3.823 1.00 0.00 C ATOM 819 OE1 GLN A 57 13.835 4.752 -4.959 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.239 3.989 -2.887 1.00 0.00 N ATOM 0 H GLN A 57 10.340 4.805 -1.148 1.00 0.00 H new ATOM 0 HA GLN A 57 10.228 7.477 -2.283 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.217 6.857 -3.400 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.337 6.105 -1.822 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.678 3.942 -2.742 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.365 4.660 -4.310 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.870 3.786 -1.958 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.221 3.808 -3.097 1.00 0.00 H new ATOM 829 N GLU A 58 9.079 4.829 -3.849 1.00 0.00 N ATOM 830 CA GLU A 58 8.272 4.392 -4.982 1.00 0.00 C ATOM 831 C GLU A 58 7.243 3.353 -4.548 1.00 0.00 C ATOM 832 O GLU A 58 7.502 2.539 -3.662 1.00 0.00 O ATOM 833 CB GLU A 58 9.166 3.813 -6.081 1.00 0.00 C ATOM 834 CG GLU A 58 10.134 2.752 -5.582 1.00 0.00 C ATOM 835 CD GLU A 58 11.415 2.704 -6.392 1.00 0.00 C ATOM 836 OE1 GLU A 58 11.337 2.813 -7.633 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.496 2.558 -5.784 1.00 0.00 O ATOM 0 H GLU A 58 9.298 4.093 -3.178 1.00 0.00 H new ATOM 0 HA GLU A 58 7.743 5.260 -5.375 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.537 3.382 -6.860 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.733 4.623 -6.541 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.376 2.949 -4.538 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.649 1.777 -5.618 1.00 0.00 H new ATOM 844 N SER A 59 6.073 3.388 -5.179 1.00 0.00 N ATOM 845 CA SER A 59 5.002 2.453 -4.856 1.00 0.00 C ATOM 846 C SER A 59 4.168 2.133 -6.093 1.00 0.00 C ATOM 847 O SER A 59 3.613 3.029 -6.729 1.00 0.00 O ATOM 848 CB SER A 59 4.106 3.030 -3.759 1.00 0.00 C ATOM 849 OG SER A 59 2.917 2.272 -3.620 1.00 0.00 O ATOM 0 H SER A 59 5.843 4.054 -5.917 1.00 0.00 H new ATOM 0 HA SER A 59 5.456 1.530 -4.496 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.646 3.041 -2.812 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.856 4.064 -3.996 1.00 0.00 H new ATOM 0 HG SER A 59 3.140 1.364 -3.326 1.00 0.00 H new ATOM 855 N PHE A 60 4.086 0.849 -6.427 1.00 0.00 N ATOM 856 CA PHE A 60 3.321 0.409 -7.589 1.00 0.00 C ATOM 857 C PHE A 60 2.329 -0.684 -7.205 1.00 0.00 C ATOM 858 O PHE A 60 2.572 -1.461 -6.282 1.00 0.00 O ATOM 859 CB PHE A 60 4.262 -0.101 -8.682 1.00 0.00 C ATOM 860 CG PHE A 60 4.883 -1.432 -8.365 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.125 -2.591 -8.403 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.225 -1.522 -8.031 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.694 -3.816 -8.111 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.799 -2.746 -7.739 1.00 0.00 C ATOM 865 CZ PHE A 60 6.032 -3.894 -7.780 1.00 0.00 C ATOM 0 H PHE A 60 4.539 0.095 -5.910 1.00 0.00 H new ATOM 0 HA PHE A 60 2.762 1.264 -7.970 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.709 -0.181 -9.618 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.053 0.632 -8.840 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.078 -2.537 -8.664 1.00 0.00 H new ATOM 0 HD2 PHE A 60 6.829 -0.627 -7.998 1.00 0.00 H new ATOM 0 HE1 PHE A 60 4.092 -4.712 -8.142 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.846 -2.804 -7.479 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.478 -4.851 -7.553 1.00 0.00 H new ATOM 875 N ALA A 61 1.210 -0.737 -7.919 1.00 0.00 N ATOM 876 CA ALA A 61 0.181 -1.736 -7.655 1.00 0.00 C ATOM 877 C ALA A 61 0.581 -3.097 -8.213 1.00 0.00 C ATOM 878 O ALA A 61 1.031 -3.203 -9.355 1.00 0.00 O ATOM 879 CB ALA A 61 -1.149 -1.292 -8.245 1.00 0.00 C ATOM 0 H ALA A 61 0.992 -0.100 -8.685 1.00 0.00 H new ATOM 0 HA ALA A 61 0.073 -1.833 -6.575 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.908 -2.047 -8.040 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.449 -0.345 -7.795 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -1.045 -1.165 -9.323 1.00 0.00 H new ATOM 885 N LEU A 62 0.416 -4.135 -7.401 1.00 0.00 N ATOM 886 CA LEU A 62 0.760 -5.491 -7.814 1.00 0.00 C ATOM 887 C LEU A 62 0.010 -5.882 -9.084 1.00 0.00 C ATOM 888 O LEU A 62 0.601 -6.399 -10.032 1.00 0.00 O ATOM 889 CB LEU A 62 0.442 -6.483 -6.694 1.00 0.00 C ATOM 890 CG LEU A 62 0.936 -6.102 -5.299 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.338 -7.025 -4.249 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.456 -6.142 -5.242 1.00 0.00 C ATOM 0 H LEU A 62 0.046 -4.064 -6.453 1.00 0.00 H new ATOM 0 HA LEU A 62 1.829 -5.519 -8.023 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.639 -6.617 -6.651 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.872 -7.449 -6.959 1.00 0.00 H new ATOM 0 HG LEU A 62 0.610 -5.084 -5.086 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.702 -6.738 -3.262 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.749 -6.946 -4.272 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.632 -8.053 -4.459 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.790 -5.868 -4.241 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.803 -7.148 -5.477 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.866 -5.438 -5.967 1.00 0.00 H new ATOM 904 N SER A 63 -1.295 -5.629 -9.095 1.00 0.00 N ATOM 905 CA SER A 63 -2.127 -5.955 -10.247 1.00 0.00 C ATOM 906 C SER A 63 -1.939 -4.929 -11.360 1.00 0.00 C ATOM 907 O SER A 63 -1.453 -3.824 -11.127 1.00 0.00 O ATOM 908 CB SER A 63 -3.600 -6.017 -9.838 1.00 0.00 C ATOM 909 OG SER A 63 -4.412 -6.438 -10.920 1.00 0.00 O ATOM 0 H SER A 63 -1.799 -5.199 -8.319 1.00 0.00 H new ATOM 0 HA SER A 63 -1.820 -6.932 -10.621 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.720 -6.704 -9.001 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.927 -5.036 -9.494 1.00 0.00 H new ATOM 0 HG SER A 63 -5.348 -6.471 -10.633 1.00 0.00 H new ATOM 915 N GLY A 64 -2.330 -5.305 -12.575 1.00 0.00 N ATOM 916 CA GLY A 64 -2.197 -4.407 -13.708 1.00 0.00 C ATOM 917 C GLY A 64 -1.150 -4.876 -14.698 1.00 0.00 C ATOM 918 O GLY A 64 -1.145 -6.027 -15.132 1.00 0.00 O ATOM 0 H GLY A 64 -2.736 -6.215 -12.794 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.158 -4.320 -14.214 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.934 -3.412 -13.350 1.00 0.00 H new ATOM 922 N PRO A 65 -0.237 -3.967 -15.074 1.00 0.00 N ATOM 923 CA PRO A 65 0.836 -4.271 -16.025 1.00 0.00 C ATOM 924 C PRO A 65 1.877 -5.219 -15.442 1.00 0.00 C ATOM 925 O PRO A 65 2.068 -5.277 -14.227 1.00 0.00 O ATOM 926 CB PRO A 65 1.460 -2.901 -16.305 1.00 0.00 C ATOM 927 CG PRO A 65 1.154 -2.090 -15.093 1.00 0.00 C ATOM 928 CD PRO A 65 -0.181 -2.575 -14.598 1.00 0.00 C ATOM 0 HA PRO A 65 0.460 -4.775 -16.915 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.535 -2.981 -16.467 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.036 -2.449 -17.201 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.923 -2.220 -14.332 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.119 -1.027 -15.333 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.251 -2.519 -13.512 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -1.000 -1.979 -15.002 1.00 0.00 H new ATOM 936 N SER A 66 2.549 -5.964 -16.316 1.00 0.00 N ATOM 937 CA SER A 66 3.568 -6.913 -15.887 1.00 0.00 C ATOM 938 C SER A 66 4.963 -6.417 -16.254 1.00 0.00 C ATOM 939 O SER A 66 5.878 -6.437 -15.431 1.00 0.00 O ATOM 940 CB SER A 66 3.319 -8.283 -16.520 1.00 0.00 C ATOM 941 OG SER A 66 3.864 -9.322 -15.725 1.00 0.00 O ATOM 0 H SER A 66 2.405 -5.928 -17.325 1.00 0.00 H new ATOM 0 HA SER A 66 3.508 -7.005 -14.803 1.00 0.00 H new ATOM 0 HB2 SER A 66 2.247 -8.440 -16.643 1.00 0.00 H new ATOM 0 HB3 SER A 66 3.762 -8.313 -17.515 1.00 0.00 H new ATOM 0 HG SER A 66 3.689 -10.187 -16.152 1.00 0.00 H new ATOM 947 N SER A 67 5.117 -5.971 -17.496 1.00 0.00 N ATOM 948 CA SER A 67 6.400 -5.471 -17.975 1.00 0.00 C ATOM 949 C SER A 67 6.239 -4.108 -18.642 1.00 0.00 C ATOM 950 O SER A 67 5.142 -3.732 -19.054 1.00 0.00 O ATOM 951 CB SER A 67 7.020 -6.463 -18.962 1.00 0.00 C ATOM 952 OG SER A 67 6.233 -6.577 -20.134 1.00 0.00 O ATOM 0 H SER A 67 4.369 -5.946 -18.189 1.00 0.00 H new ATOM 0 HA SER A 67 7.062 -5.359 -17.116 1.00 0.00 H new ATOM 0 HB2 SER A 67 8.026 -6.137 -19.226 1.00 0.00 H new ATOM 0 HB3 SER A 67 7.116 -7.440 -18.488 1.00 0.00 H new ATOM 0 HG SER A 67 6.652 -7.215 -20.749 1.00 0.00 H new ATOM 958 N GLY A 68 7.341 -3.371 -18.743 1.00 0.00 N ATOM 959 CA GLY A 68 7.301 -2.058 -19.359 1.00 0.00 C ATOM 960 C GLY A 68 8.332 -1.902 -20.459 1.00 0.00 C ATOM 961 O GLY A 68 9.306 -1.176 -20.268 1.00 0.00 O ATOM 0 H GLY A 68 8.260 -3.660 -18.409 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.307 -1.883 -19.770 1.00 0.00 H new ATOM 0 HA3 GLY A 68 7.469 -1.297 -18.597 1.00 0.00 H new TER 965 GLY A 68 HETATM 966 ZN ZN A 201 -6.148 -0.551 4.483 1.00 0.00 ZN HETATM 967 ZN ZN A 401 8.385 -1.861 4.847 1.00 0.00 ZN