USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 399 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 38 HIS HE2 : A 38 HIS NE2 : A 63 ZNZN :(H bumps) USER MOD NoAdj-H: A 41 HIS HE2 : A 41 HIS NE2 : A 62 ZNZN :(H bumps) USER MOD Set 1.1: A 15 GLN : amide:sc= 1.28 K(o=1.1,f=-1.1) USER MOD Set 1.2: A 16 ASN : amide:sc= -0.627 K(o=1.1,f=-8.9!) USER MOD Set 1.3: A 60 HIS : no HD1:sc= 0.465 K(o=1.1,f=-4.8!) USER MOD Set 2.1: A 14 GLN : amide:sc= -0.66! C(o=-0.16!,f=-5.1!) USER MOD Set 2.2: A 25 HIS : no HE2:sc= 0.498 K(o=-0.16,f=-3.5!) USER MOD Set 3.1: A 11 ASN : amide:sc= 0.691 K(o=1.3,f=0.26) USER MOD Set 3.2: A 13 SER OG : rot 39:sc= 0.635 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -1.97! USER MOD Single : A 32 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.011) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 154:sc= -0.095 (180deg=-0.959) USER MOD Single : A 50 LYS NZ :NH3+ -176:sc= 2.07 (180deg=2.04) USER MOD Single : A 53 TYR OH : rot 0:sc= 0 USER MOD Single : A 59 MET CE :methyl 161:sc= -0.121 (180deg=-0.567) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 10 -15.755 -2.331 15.367 1.00 0.00 N ATOM 2 CA GLU A 10 -16.717 -2.823 14.355 1.00 0.00 C ATOM 3 C GLU A 10 -16.586 -2.021 13.063 1.00 0.00 C ATOM 4 O GLU A 10 -16.700 -0.794 13.070 1.00 0.00 O ATOM 5 CB GLU A 10 -18.153 -2.730 14.897 1.00 0.00 C ATOM 6 CG GLU A 10 -19.227 -3.156 13.898 1.00 0.00 C ATOM 7 CD GLU A 10 -19.013 -4.565 13.367 1.00 0.00 C ATOM 8 OE1 GLU A 10 -19.481 -5.528 14.011 1.00 0.00 O ATOM 9 OE2 GLU A 10 -18.367 -4.716 12.308 1.00 0.00 O ATOM 0 HA GLU A 10 -16.492 -3.867 14.139 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -18.234 -3.352 15.788 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -18.347 -1.703 15.206 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -20.205 -3.097 14.376 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -19.238 -2.456 13.063 1.00 0.00 H new ATOM 18 N ASN A 11 -16.347 -2.725 11.960 1.00 0.00 N ATOM 19 CA ASN A 11 -16.206 -2.111 10.641 1.00 0.00 C ATOM 20 C ASN A 11 -16.006 -3.197 9.585 1.00 0.00 C ATOM 21 O ASN A 11 -15.127 -4.053 9.726 1.00 0.00 O ATOM 22 CB ASN A 11 -15.032 -1.111 10.608 1.00 0.00 C ATOM 23 CG ASN A 11 -13.702 -1.728 11.022 1.00 0.00 C ATOM 24 OD1 ASN A 11 -13.347 -1.733 12.200 1.00 0.00 O ATOM 25 ND2 ASN A 11 -12.954 -2.241 10.059 1.00 0.00 N ATOM 0 H ASN A 11 -16.245 -3.740 11.955 1.00 0.00 H new ATOM 0 HA ASN A 11 -17.119 -1.557 10.423 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.938 -0.705 9.601 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.258 -0.274 11.269 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.051 -2.658 10.283 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.281 -2.219 9.093 1.00 0.00 H new ATOM 32 N VAL A 12 -16.834 -3.175 8.545 1.00 0.00 N ATOM 33 CA VAL A 12 -16.748 -4.158 7.469 1.00 0.00 C ATOM 34 C VAL A 12 -15.578 -3.835 6.539 1.00 0.00 C ATOM 35 O VAL A 12 -15.721 -3.080 5.573 1.00 0.00 O ATOM 36 CB VAL A 12 -18.061 -4.231 6.648 1.00 0.00 C ATOM 37 CG1 VAL A 12 -17.946 -5.261 5.525 1.00 0.00 C ATOM 38 CG2 VAL A 12 -19.249 -4.551 7.555 1.00 0.00 C ATOM 0 H VAL A 12 -17.575 -2.485 8.424 1.00 0.00 H new ATOM 0 HA VAL A 12 -16.585 -5.130 7.934 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.230 -3.254 6.195 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -18.880 -5.293 4.964 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -17.131 -4.982 4.857 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -17.745 -6.244 5.952 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -20.160 -4.597 6.958 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -19.086 -5.512 8.043 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -19.350 -3.772 8.311 1.00 0.00 H new ATOM 48 N SER A 13 -14.413 -4.377 6.869 1.00 0.00 N ATOM 49 CA SER A 13 -13.217 -4.210 6.054 1.00 0.00 C ATOM 50 C SER A 13 -12.133 -5.174 6.526 1.00 0.00 C ATOM 51 O SER A 13 -11.701 -5.111 7.683 1.00 0.00 O ATOM 52 CB SER A 13 -12.714 -2.758 6.126 1.00 0.00 C ATOM 53 OG SER A 13 -12.459 -2.367 7.466 1.00 0.00 O ATOM 0 H SER A 13 -14.271 -4.943 7.706 1.00 0.00 H new ATOM 0 HA SER A 13 -13.463 -4.434 5.016 1.00 0.00 H new ATOM 0 HB2 SER A 13 -11.803 -2.657 5.536 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.455 -2.092 5.685 1.00 0.00 H new ATOM 0 HG SER A 13 -12.054 -3.115 7.954 1.00 0.00 H new ATOM 59 N GLN A 14 -11.713 -6.071 5.639 1.00 0.00 N ATOM 60 CA GLN A 14 -10.662 -7.036 5.954 1.00 0.00 C ATOM 61 C GLN A 14 -9.357 -6.294 6.220 1.00 0.00 C ATOM 62 O GLN A 14 -8.625 -6.602 7.165 1.00 0.00 O ATOM 63 CB GLN A 14 -10.477 -8.044 4.806 1.00 0.00 C ATOM 64 CG GLN A 14 -11.710 -8.904 4.513 1.00 0.00 C ATOM 65 CD GLN A 14 -12.867 -8.120 3.911 1.00 0.00 C ATOM 66 OE1 GLN A 14 -12.661 -7.123 3.216 1.00 0.00 O ATOM 67 NE2 GLN A 14 -14.088 -8.555 4.177 1.00 0.00 N ATOM 0 H GLN A 14 -12.085 -6.151 4.693 1.00 0.00 H new ATOM 0 HA GLN A 14 -10.953 -7.593 6.845 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -10.206 -7.500 3.901 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -9.640 -8.700 5.046 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -11.430 -9.706 3.830 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -12.043 -9.375 5.438 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -14.219 -9.384 4.756 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -14.898 -8.061 3.803 1.00 0.00 H new ATOM 76 N GLN A 15 -9.088 -5.309 5.373 1.00 0.00 N ATOM 77 CA GLN A 15 -7.953 -4.411 5.532 1.00 0.00 C ATOM 78 C GLN A 15 -8.366 -3.003 5.126 1.00 0.00 C ATOM 79 O GLN A 15 -9.400 -2.811 4.479 1.00 0.00 O ATOM 80 CB GLN A 15 -6.754 -4.880 4.690 1.00 0.00 C ATOM 81 CG GLN A 15 -5.974 -6.033 5.312 1.00 0.00 C ATOM 82 CD GLN A 15 -5.263 -5.631 6.595 1.00 0.00 C ATOM 83 OE1 GLN A 15 -4.856 -4.479 6.764 1.00 0.00 O ATOM 84 NE2 GLN A 15 -5.112 -6.570 7.511 1.00 0.00 N ATOM 0 H GLN A 15 -9.656 -5.110 4.550 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.646 -4.415 6.578 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.111 -5.185 3.706 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.079 -4.038 4.537 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.656 -6.857 5.521 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.241 -6.400 4.594 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.461 -7.513 7.338 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.646 -6.353 8.392 1.00 0.00 H new ATOM 93 N ASN A 16 -7.567 -2.024 5.515 1.00 0.00 N ATOM 94 CA ASN A 16 -7.845 -0.628 5.210 1.00 0.00 C ATOM 95 C ASN A 16 -6.571 0.070 4.763 1.00 0.00 C ATOM 96 O ASN A 16 -5.469 -0.305 5.165 1.00 0.00 O ATOM 97 CB ASN A 16 -8.445 0.089 6.431 1.00 0.00 C ATOM 98 CG ASN A 16 -7.554 0.017 7.664 1.00 0.00 C ATOM 99 OD1 ASN A 16 -6.828 -0.957 7.869 1.00 0.00 O ATOM 100 ND2 ASN A 16 -7.606 1.046 8.497 1.00 0.00 N ATOM 0 H ASN A 16 -6.711 -2.172 6.049 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.574 -0.590 4.401 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.623 1.135 6.180 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.414 -0.352 6.664 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.033 1.049 9.341 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.219 1.836 8.295 1.00 0.00 H new ATOM 107 N CYS A 17 -6.726 1.075 3.917 1.00 0.00 N ATOM 108 CA CYS A 17 -5.597 1.834 3.404 1.00 0.00 C ATOM 109 C CYS A 17 -5.385 3.112 4.205 1.00 0.00 C ATOM 110 O CYS A 17 -6.180 4.039 4.100 1.00 0.00 O ATOM 111 CB CYS A 17 -5.841 2.202 1.944 1.00 0.00 C ATOM 112 SG CYS A 17 -4.647 3.404 1.285 1.00 0.00 S ATOM 0 H CYS A 17 -7.632 1.387 3.568 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.707 1.211 3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.803 1.296 1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.847 2.610 1.844 1.00 0.00 H new ATOM 117 N PRO A 18 -4.295 3.203 4.988 1.00 0.00 N ATOM 118 CA PRO A 18 -3.959 4.432 5.724 1.00 0.00 C ATOM 119 C PRO A 18 -3.547 5.549 4.769 1.00 0.00 C ATOM 120 O PRO A 18 -3.612 6.728 5.103 1.00 0.00 O ATOM 121 CB PRO A 18 -2.777 4.007 6.606 1.00 0.00 C ATOM 122 CG PRO A 18 -2.162 2.865 5.870 1.00 0.00 C ATOM 123 CD PRO A 18 -3.311 2.129 5.235 1.00 0.00 C ATOM 0 HA PRO A 18 -4.800 4.826 6.295 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.067 4.823 6.740 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.109 3.707 7.600 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.458 3.218 5.117 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.606 2.216 6.547 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.012 1.634 4.311 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.711 1.358 5.894 1.00 0.00 H new ATOM 131 N ILE A 19 -3.143 5.149 3.562 1.00 0.00 N ATOM 132 CA ILE A 19 -2.658 6.084 2.549 1.00 0.00 C ATOM 133 C ILE A 19 -3.762 7.060 2.119 1.00 0.00 C ATOM 134 O ILE A 19 -3.475 8.168 1.672 1.00 0.00 O ATOM 135 CB ILE A 19 -2.113 5.331 1.297 1.00 0.00 C ATOM 136 CG1 ILE A 19 -1.210 4.152 1.710 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.353 6.287 0.379 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.019 4.550 2.499 1.00 0.00 C ATOM 0 H ILE A 19 -3.143 4.174 3.262 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.843 6.649 3.002 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.967 4.931 0.750 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.797 3.452 2.304 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.894 3.621 0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.982 5.741 -0.488 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.021 7.082 0.048 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.513 6.721 0.921 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.596 3.659 2.747 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.632 5.225 1.902 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.285 5.053 3.417 1.00 0.00 H new ATOM 150 N CYS A 20 -5.027 6.648 2.262 1.00 0.00 N ATOM 151 CA CYS A 20 -6.153 7.503 1.866 1.00 0.00 C ATOM 152 C CYS A 20 -7.487 6.976 2.422 1.00 0.00 C ATOM 153 O CYS A 20 -8.550 7.243 1.863 1.00 0.00 O ATOM 154 CB CYS A 20 -6.221 7.624 0.332 1.00 0.00 C ATOM 155 SG CYS A 20 -6.756 6.107 -0.529 1.00 0.00 S ATOM 0 H CYS A 20 -5.295 5.741 2.643 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.984 8.492 2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.906 8.432 0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.237 7.909 -0.040 1.00 0.00 H new ATOM 160 N LEU A 21 -7.413 6.230 3.531 1.00 0.00 N ATOM 161 CA LEU A 21 -8.603 5.715 4.241 1.00 0.00 C ATOM 162 C LEU A 21 -9.539 4.906 3.329 1.00 0.00 C ATOM 163 O LEU A 21 -10.717 4.716 3.645 1.00 0.00 O ATOM 164 CB LEU A 21 -9.370 6.872 4.899 1.00 0.00 C ATOM 165 CG LEU A 21 -8.561 7.709 5.905 1.00 0.00 C ATOM 166 CD1 LEU A 21 -9.454 8.743 6.583 1.00 0.00 C ATOM 167 CD2 LEU A 21 -7.888 6.812 6.943 1.00 0.00 C ATOM 0 H LEU A 21 -6.530 5.963 3.966 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.242 5.031 5.009 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.740 7.533 4.115 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.242 6.464 5.409 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.780 8.237 5.358 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.864 9.325 7.291 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.877 9.408 5.830 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.260 8.236 7.113 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.322 7.427 7.643 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.648 6.250 7.486 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.213 6.118 6.442 1.00 0.00 H new ATOM 179 N GLU A 22 -9.000 4.393 2.227 1.00 0.00 N ATOM 180 CA GLU A 22 -9.789 3.633 1.256 1.00 0.00 C ATOM 181 C GLU A 22 -9.726 2.139 1.552 1.00 0.00 C ATOM 182 O GLU A 22 -8.838 1.676 2.272 1.00 0.00 O ATOM 183 CB GLU A 22 -9.290 3.908 -0.172 1.00 0.00 C ATOM 184 CG GLU A 22 -9.654 5.290 -0.704 1.00 0.00 C ATOM 185 CD GLU A 22 -11.146 5.447 -0.944 1.00 0.00 C ATOM 186 OE1 GLU A 22 -11.649 4.876 -1.934 1.00 0.00 O ATOM 187 OE2 GLU A 22 -11.819 6.138 -0.150 1.00 0.00 O ATOM 0 H GLU A 22 -8.015 4.489 1.981 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.827 3.956 1.338 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.206 3.796 -0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.702 3.153 -0.841 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.322 6.048 0.005 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.118 5.469 -1.636 1.00 0.00 H new ATOM 194 N ASP A 23 -10.667 1.398 0.979 1.00 0.00 N ATOM 195 CA ASP A 23 -10.760 -0.052 1.160 1.00 0.00 C ATOM 196 C ASP A 23 -9.529 -0.773 0.610 1.00 0.00 C ATOM 197 O ASP A 23 -8.867 -0.284 -0.311 1.00 0.00 O ATOM 198 CB ASP A 23 -12.024 -0.577 0.460 1.00 0.00 C ATOM 199 CG ASP A 23 -12.106 -2.097 0.434 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.527 -2.692 1.447 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.753 -2.701 -0.606 1.00 0.00 O ATOM 0 H ASP A 23 -11.391 1.784 0.373 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.813 -0.254 2.230 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.904 -0.180 0.967 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.048 -0.200 -0.563 1.00 0.00 H new ATOM 206 N ILE A 24 -9.224 -1.926 1.204 1.00 0.00 N ATOM 207 CA ILE A 24 -8.176 -2.812 0.732 1.00 0.00 C ATOM 208 C ILE A 24 -8.553 -4.260 1.050 1.00 0.00 C ATOM 209 O ILE A 24 -8.835 -4.598 2.202 1.00 0.00 O ATOM 210 CB ILE A 24 -6.802 -2.476 1.377 1.00 0.00 C ATOM 211 CG1 ILE A 24 -6.130 -1.298 0.652 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.888 -3.695 1.387 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.744 -0.974 1.167 1.00 0.00 C ATOM 0 H ILE A 24 -9.706 -2.269 2.035 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.080 -2.676 -0.345 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.982 -2.182 2.411 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.068 -1.526 -0.412 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.760 -0.414 0.752 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.934 -3.431 1.844 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.355 -4.496 1.960 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.720 -4.032 0.364 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.335 -0.133 0.607 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.800 -0.713 2.224 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.097 -1.842 1.041 1.00 0.00 H new ATOM 225 N HIS A 25 -8.584 -5.103 0.024 1.00 0.00 N ATOM 226 CA HIS A 25 -8.830 -6.532 0.205 1.00 0.00 C ATOM 227 C HIS A 25 -7.529 -7.313 0.039 1.00 0.00 C ATOM 228 O HIS A 25 -6.507 -6.752 -0.358 1.00 0.00 O ATOM 229 CB HIS A 25 -9.899 -7.027 -0.779 1.00 0.00 C ATOM 230 CG HIS A 25 -11.302 -6.711 -0.352 1.00 0.00 C ATOM 231 ND1 HIS A 25 -11.868 -5.459 -0.457 1.00 0.00 N ATOM 232 CD2 HIS A 25 -12.255 -7.502 0.198 1.00 0.00 C ATOM 233 CE1 HIS A 25 -13.104 -5.497 0.007 1.00 0.00 C ATOM 234 NE2 HIS A 25 -13.361 -6.723 0.410 1.00 0.00 N ATOM 0 H HIS A 25 -8.441 -4.822 -0.946 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.205 -6.698 1.215 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.716 -6.580 -1.756 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.799 -8.106 -0.899 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -11.405 -4.632 -0.834 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -12.160 -8.553 0.427 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.788 -4.663 0.049 1.00 0.00 H new ATOM 243 N THR A 26 -7.575 -8.607 0.339 1.00 0.00 N ATOM 244 CA THR A 26 -6.375 -9.442 0.347 1.00 0.00 C ATOM 245 C THR A 26 -5.854 -9.700 -1.071 1.00 0.00 C ATOM 246 O THR A 26 -4.696 -10.084 -1.256 1.00 0.00 O ATOM 247 CB THR A 26 -6.656 -10.791 1.053 1.00 0.00 C ATOM 248 OG1 THR A 26 -7.379 -10.556 2.274 1.00 0.00 O ATOM 249 CG2 THR A 26 -5.360 -11.535 1.367 1.00 0.00 C ATOM 0 H THR A 26 -8.433 -9.103 0.581 1.00 0.00 H new ATOM 0 HA THR A 26 -5.607 -8.899 0.898 1.00 0.00 H new ATOM 0 HB THR A 26 -7.250 -11.408 0.379 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.557 -11.411 2.718 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.592 -12.478 1.862 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.822 -11.735 0.441 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.739 -10.924 2.023 1.00 0.00 H new ATOM 257 N SER A 27 -6.714 -9.496 -2.067 1.00 0.00 N ATOM 258 CA SER A 27 -6.349 -9.716 -3.463 1.00 0.00 C ATOM 259 C SER A 27 -5.145 -8.848 -3.857 1.00 0.00 C ATOM 260 O SER A 27 -5.269 -7.631 -4.033 1.00 0.00 O ATOM 261 CB SER A 27 -7.543 -9.422 -4.378 1.00 0.00 C ATOM 262 OG SER A 27 -7.274 -9.813 -5.714 1.00 0.00 O ATOM 0 H SER A 27 -7.673 -9.177 -1.931 1.00 0.00 H new ATOM 0 HA SER A 27 -6.067 -10.762 -3.582 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.424 -9.950 -4.012 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.774 -8.357 -4.348 1.00 0.00 H new ATOM 0 HG SER A 27 -8.053 -9.616 -6.276 1.00 0.00 H new ATOM 268 N ARG A 28 -3.987 -9.491 -4.009 1.00 0.00 N ATOM 269 CA ARG A 28 -2.733 -8.787 -4.286 1.00 0.00 C ATOM 270 C ARG A 28 -2.547 -8.501 -5.780 1.00 0.00 C ATOM 271 O ARG A 28 -1.468 -8.072 -6.207 1.00 0.00 O ATOM 272 CB ARG A 28 -1.531 -9.575 -3.719 1.00 0.00 C ATOM 273 CG ARG A 28 -1.548 -11.086 -3.980 1.00 0.00 C ATOM 274 CD ARG A 28 -1.427 -11.443 -5.460 1.00 0.00 C ATOM 275 NE ARG A 28 -0.242 -10.840 -6.084 1.00 0.00 N ATOM 276 CZ ARG A 28 0.873 -11.512 -6.387 1.00 0.00 C ATOM 277 NH1 ARG A 28 1.009 -12.784 -6.035 1.00 0.00 N ATOM 278 NH2 ARG A 28 1.866 -10.902 -7.023 1.00 0.00 N ATOM 0 H ARG A 28 -3.891 -10.504 -3.945 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.785 -7.821 -3.783 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.616 -9.161 -4.142 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.487 -9.411 -2.642 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.729 -11.552 -3.433 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.474 -11.506 -3.586 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.380 -12.527 -5.567 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.321 -11.109 -5.986 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.272 -9.844 -6.300 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.259 -13.256 -5.529 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.863 -13.290 -6.270 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.779 -9.919 -7.281 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.716 -11.416 -7.253 1.00 0.00 H new ATOM 292 N VAL A 29 -3.582 -8.761 -6.573 1.00 0.00 N ATOM 293 CA VAL A 29 -3.556 -8.420 -7.994 1.00 0.00 C ATOM 294 C VAL A 29 -3.910 -6.944 -8.180 1.00 0.00 C ATOM 295 O VAL A 29 -3.317 -6.246 -9.013 1.00 0.00 O ATOM 296 CB VAL A 29 -4.521 -9.310 -8.827 1.00 0.00 C ATOM 297 CG1 VAL A 29 -5.978 -9.086 -8.427 1.00 0.00 C ATOM 298 CG2 VAL A 29 -4.324 -9.073 -10.325 1.00 0.00 C ATOM 0 H VAL A 29 -4.445 -9.204 -6.259 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.546 -8.605 -8.360 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.278 -10.350 -8.611 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.623 -9.725 -9.030 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.108 -9.331 -7.373 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.244 -8.042 -8.592 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.010 -9.707 -10.887 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.524 -8.027 -10.557 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.298 -9.316 -10.600 1.00 0.00 H new ATOM 308 N VAL A 30 -4.869 -6.469 -7.386 1.00 0.00 N ATOM 309 CA VAL A 30 -5.277 -5.065 -7.410 1.00 0.00 C ATOM 310 C VAL A 30 -4.516 -4.281 -6.342 1.00 0.00 C ATOM 311 O VAL A 30 -4.010 -3.182 -6.600 1.00 0.00 O ATOM 312 CB VAL A 30 -6.810 -4.906 -7.201 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.268 -5.566 -5.900 1.00 0.00 C ATOM 314 CG2 VAL A 30 -7.216 -3.433 -7.239 1.00 0.00 C ATOM 0 H VAL A 30 -5.381 -7.041 -6.714 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.035 -4.665 -8.395 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.310 -5.417 -8.024 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.344 -5.436 -5.785 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.032 -6.630 -5.929 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.755 -5.103 -5.057 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.293 -3.348 -7.090 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.697 -2.892 -6.448 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.949 -3.007 -8.206 1.00 0.00 H new ATOM 324 N ALA A 31 -4.424 -4.863 -5.148 1.00 0.00 N ATOM 325 CA ALA A 31 -3.657 -4.276 -4.061 1.00 0.00 C ATOM 326 C ALA A 31 -2.212 -4.740 -4.164 1.00 0.00 C ATOM 327 O ALA A 31 -1.879 -5.850 -3.754 1.00 0.00 O ATOM 328 CB ALA A 31 -4.259 -4.654 -2.708 1.00 0.00 C ATOM 0 H ALA A 31 -4.876 -5.746 -4.912 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.689 -3.189 -4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.670 -4.204 -1.909 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.285 -4.289 -2.652 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.253 -5.738 -2.597 1.00 0.00 H new ATOM 334 N HIS A 32 -1.368 -3.900 -4.750 1.00 0.00 N ATOM 335 CA HIS A 32 0.028 -4.249 -4.982 1.00 0.00 C ATOM 336 C HIS A 32 0.721 -4.583 -3.665 1.00 0.00 C ATOM 337 O HIS A 32 0.677 -3.799 -2.713 1.00 0.00 O ATOM 338 CB HIS A 32 0.765 -3.102 -5.691 1.00 0.00 C ATOM 339 CG HIS A 32 2.158 -3.460 -6.132 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.525 -3.563 -7.459 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.278 -3.731 -5.418 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.802 -3.885 -7.538 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.281 -3.991 -6.315 1.00 0.00 N ATOM 0 H HIS A 32 -1.627 -2.968 -5.074 1.00 0.00 H new ATOM 0 HA HIS A 32 0.055 -5.128 -5.626 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.186 -2.793 -6.561 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.815 -2.244 -5.020 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.364 -3.740 -4.341 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.360 -4.036 -8.450 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.243 -4.228 -6.075 1.00 0.00 H new ATOM 352 N VAL A 33 1.358 -5.744 -3.618 1.00 0.00 N ATOM 353 CA VAL A 33 2.070 -6.181 -2.428 1.00 0.00 C ATOM 354 C VAL A 33 3.463 -5.547 -2.366 1.00 0.00 C ATOM 355 O VAL A 33 4.311 -5.783 -3.232 1.00 0.00 O ATOM 356 CB VAL A 33 2.177 -7.732 -2.363 1.00 0.00 C ATOM 357 CG1 VAL A 33 2.838 -8.303 -3.620 1.00 0.00 C ATOM 358 CG2 VAL A 33 2.923 -8.172 -1.104 1.00 0.00 C ATOM 0 H VAL A 33 1.396 -6.403 -4.396 1.00 0.00 H new ATOM 0 HA VAL A 33 1.496 -5.849 -1.563 1.00 0.00 H new ATOM 0 HB VAL A 33 1.164 -8.132 -2.316 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.896 -9.388 -3.540 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.247 -8.035 -4.496 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.843 -7.893 -3.721 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.986 -9.260 -1.080 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.928 -7.751 -1.111 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.388 -7.820 -0.222 1.00 0.00 H new ATOM 368 N LEU A 34 3.671 -4.698 -1.365 1.00 0.00 N ATOM 369 CA LEU A 34 4.981 -4.108 -1.106 1.00 0.00 C ATOM 370 C LEU A 34 5.976 -5.194 -0.697 1.00 0.00 C ATOM 371 O LEU A 34 5.588 -6.205 -0.109 1.00 0.00 O ATOM 372 CB LEU A 34 4.894 -3.051 0.009 1.00 0.00 C ATOM 373 CG LEU A 34 4.173 -1.742 -0.358 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.077 -0.827 0.858 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.893 -1.027 -1.499 1.00 0.00 C ATOM 0 H LEU A 34 2.943 -4.401 -0.715 1.00 0.00 H new ATOM 0 HA LEU A 34 5.322 -3.627 -2.023 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.386 -3.495 0.865 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.906 -2.807 0.331 1.00 0.00 H new ATOM 0 HG LEU A 34 3.165 -1.992 -0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.564 0.094 0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.519 -1.329 1.648 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.079 -0.591 1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.365 -0.105 -1.741 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.913 -0.792 -1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.915 -1.673 -2.377 1.00 0.00 H new ATOM 387 N PRO A 35 7.282 -4.981 -0.955 1.00 0.00 N ATOM 388 CA PRO A 35 8.322 -5.958 -0.605 1.00 0.00 C ATOM 389 C PRO A 35 8.507 -6.053 0.909 1.00 0.00 C ATOM 390 O PRO A 35 9.285 -6.866 1.409 1.00 0.00 O ATOM 391 CB PRO A 35 9.582 -5.396 -1.280 1.00 0.00 C ATOM 392 CG PRO A 35 9.335 -3.929 -1.384 1.00 0.00 C ATOM 393 CD PRO A 35 7.850 -3.770 -1.588 1.00 0.00 C ATOM 0 HA PRO A 35 8.078 -6.969 -0.932 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.474 -5.606 -0.690 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.737 -5.842 -2.262 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.662 -3.414 -0.481 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.891 -3.498 -2.216 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.476 -2.860 -1.120 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.594 -3.713 -2.646 1.00 0.00 H new ATOM 401 N CYS A 36 7.776 -5.208 1.628 1.00 0.00 N ATOM 402 CA CYS A 36 7.812 -5.181 3.085 1.00 0.00 C ATOM 403 C CYS A 36 6.536 -5.814 3.661 1.00 0.00 C ATOM 404 O CYS A 36 6.267 -5.716 4.858 1.00 0.00 O ATOM 405 CB CYS A 36 7.974 -3.731 3.554 1.00 0.00 C ATOM 406 SG CYS A 36 8.280 -3.519 5.335 1.00 0.00 S ATOM 0 H CYS A 36 7.142 -4.523 1.217 1.00 0.00 H new ATOM 0 HA CYS A 36 8.660 -5.764 3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.799 -3.279 3.004 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.073 -3.178 3.289 1.00 0.00 H new ATOM 411 N GLY A 37 5.744 -6.450 2.789 1.00 0.00 N ATOM 412 CA GLY A 37 4.615 -7.260 3.236 1.00 0.00 C ATOM 413 C GLY A 37 3.311 -6.495 3.425 1.00 0.00 C ATOM 414 O GLY A 37 2.393 -6.995 4.074 1.00 0.00 O ATOM 0 H GLY A 37 5.867 -6.417 1.777 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.450 -8.058 2.512 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.880 -7.737 4.180 1.00 0.00 H new ATOM 418 N HIS A 38 3.216 -5.285 2.875 1.00 0.00 N ATOM 419 CA HIS A 38 1.974 -4.499 2.970 1.00 0.00 C ATOM 420 C HIS A 38 1.217 -4.519 1.647 1.00 0.00 C ATOM 421 O HIS A 38 1.812 -4.741 0.596 1.00 0.00 O ATOM 422 CB HIS A 38 2.264 -3.050 3.359 1.00 0.00 C ATOM 423 CG HIS A 38 3.216 -2.911 4.494 1.00 0.00 C ATOM 424 ND1 HIS A 38 3.013 -3.442 5.749 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.410 -2.284 4.540 1.00 0.00 C ATOM 426 CE1 HIS A 38 4.071 -3.124 6.498 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.946 -2.421 5.805 1.00 0.00 N ATOM 0 H HIS A 38 3.971 -4.827 2.364 1.00 0.00 H new ATOM 0 HA HIS A 38 1.361 -4.958 3.745 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.667 -2.525 2.493 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.327 -2.560 3.621 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.201 -3.981 6.051 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.873 -1.758 3.718 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.194 -3.405 7.534 1.00 0.00 H new ATOM 435 N LEU A 39 -0.091 -4.286 1.708 1.00 0.00 N ATOM 436 CA LEU A 39 -0.931 -4.213 0.518 1.00 0.00 C ATOM 437 C LEU A 39 -1.469 -2.793 0.321 1.00 0.00 C ATOM 438 O LEU A 39 -1.870 -2.132 1.282 1.00 0.00 O ATOM 439 CB LEU A 39 -2.094 -5.201 0.654 1.00 0.00 C ATOM 440 CG LEU A 39 -1.707 -6.689 0.609 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.912 -7.571 0.930 1.00 0.00 C ATOM 442 CD2 LEU A 39 -1.123 -7.052 -0.755 1.00 0.00 C ATOM 0 H LEU A 39 -0.597 -4.143 2.582 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.331 -4.474 -0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.606 -5.005 1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.810 -5.005 -0.145 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.944 -6.866 1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.616 -8.619 0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.281 -7.334 1.928 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.700 -7.390 0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.855 -8.109 -0.767 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.863 -6.856 -1.531 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.233 -6.450 -0.942 1.00 0.00 H new ATOM 454 N LEU A 40 -1.448 -2.322 -0.926 1.00 0.00 N ATOM 455 CA LEU A 40 -2.037 -1.033 -1.296 1.00 0.00 C ATOM 456 C LEU A 40 -2.390 -1.020 -2.783 1.00 0.00 C ATOM 457 O LEU A 40 -1.654 -1.566 -3.602 1.00 0.00 O ATOM 458 CB LEU A 40 -1.098 0.150 -0.948 1.00 0.00 C ATOM 459 CG LEU A 40 0.409 -0.163 -0.840 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.958 -0.736 -2.140 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.180 1.094 -0.439 1.00 0.00 C ATOM 0 H LEU A 40 -1.023 -2.821 -1.707 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.950 -0.906 -0.714 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.231 0.922 -1.706 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.425 0.575 0.001 1.00 0.00 H new ATOM 0 HG LEU A 40 0.539 -0.921 -0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.022 -0.944 -2.025 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.432 -1.660 -2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.814 -0.015 -2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.242 0.861 -0.366 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.029 1.869 -1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.819 1.450 0.526 1.00 0.00 H new ATOM 473 N HIS A 41 -3.531 -0.413 -3.124 1.00 0.00 N ATOM 474 CA HIS A 41 -3.976 -0.329 -4.522 1.00 0.00 C ATOM 475 C HIS A 41 -2.914 0.321 -5.417 1.00 0.00 C ATOM 476 O HIS A 41 -2.047 1.060 -4.939 1.00 0.00 O ATOM 477 CB HIS A 41 -5.318 0.423 -4.659 1.00 0.00 C ATOM 478 CG HIS A 41 -5.715 1.241 -3.472 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.417 0.759 -2.393 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.474 2.537 -3.207 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.567 1.764 -1.524 1.00 0.00 C ATOM 482 NE2 HIS A 41 -6.002 2.877 -1.970 1.00 0.00 N ATOM 0 H HIS A 41 -4.163 0.027 -2.455 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.128 -1.355 -4.857 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.262 1.078 -5.529 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.105 -0.305 -4.858 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -6.762 -0.194 -2.276 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.946 3.215 -3.862 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.083 1.680 -0.579 1.00 0.00 H new ATOM 490 N ARG A 42 -3.037 0.053 -6.719 1.00 0.00 N ATOM 491 CA ARG A 42 -2.044 0.431 -7.735 1.00 0.00 C ATOM 492 C ARG A 42 -1.496 1.846 -7.538 1.00 0.00 C ATOM 493 O ARG A 42 -0.314 2.024 -7.238 1.00 0.00 O ATOM 494 CB ARG A 42 -2.666 0.324 -9.133 1.00 0.00 C ATOM 495 CG ARG A 42 -3.244 -1.048 -9.459 1.00 0.00 C ATOM 496 CD ARG A 42 -2.173 -2.133 -9.483 1.00 0.00 C ATOM 497 NE ARG A 42 -2.720 -3.419 -9.919 1.00 0.00 N ATOM 498 CZ ARG A 42 -2.564 -3.922 -11.145 1.00 0.00 C ATOM 499 NH1 ARG A 42 -1.881 -3.250 -12.065 1.00 0.00 N ATOM 500 NH2 ARG A 42 -3.103 -5.094 -11.450 1.00 0.00 N ATOM 0 H ARG A 42 -3.841 -0.441 -7.106 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.208 -0.260 -7.629 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.456 1.069 -9.224 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.907 0.571 -9.875 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.003 -1.305 -8.720 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.742 -1.010 -10.428 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.366 -1.834 -10.152 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.739 -2.239 -8.489 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.254 -3.965 -9.243 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.472 -2.344 -11.836 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.765 -3.640 -13.000 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.635 -5.609 -10.748 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.986 -5.481 -12.386 1.00 0.00 H new ATOM 514 N THR A 43 -2.354 2.846 -7.701 1.00 0.00 N ATOM 515 CA THR A 43 -1.922 4.240 -7.661 1.00 0.00 C ATOM 516 C THR A 43 -1.326 4.591 -6.299 1.00 0.00 C ATOM 517 O THR A 43 -0.336 5.318 -6.210 1.00 0.00 O ATOM 518 CB THR A 43 -3.092 5.193 -7.989 1.00 0.00 C ATOM 519 OG1 THR A 43 -3.720 4.772 -9.210 1.00 0.00 O ATOM 520 CG2 THR A 43 -2.613 6.635 -8.133 1.00 0.00 C ATOM 0 H THR A 43 -3.353 2.719 -7.862 1.00 0.00 H new ATOM 0 HA THR A 43 -1.150 4.366 -8.420 1.00 0.00 H new ATOM 0 HB THR A 43 -3.805 5.154 -7.166 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.464 5.374 -9.420 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.462 7.279 -8.364 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.154 6.961 -7.200 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.881 6.697 -8.939 1.00 0.00 H new ATOM 528 N CYS A 44 -1.915 4.047 -5.239 1.00 0.00 N ATOM 529 CA CYS A 44 -1.433 4.306 -3.884 1.00 0.00 C ATOM 530 C CYS A 44 -0.046 3.699 -3.672 1.00 0.00 C ATOM 531 O CYS A 44 0.730 4.182 -2.845 1.00 0.00 O ATOM 532 CB CYS A 44 -2.425 3.776 -2.848 1.00 0.00 C ATOM 533 SG CYS A 44 -3.244 5.073 -1.870 1.00 0.00 S ATOM 0 H CYS A 44 -2.723 3.427 -5.290 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.349 5.385 -3.754 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.186 3.186 -3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.901 3.102 -2.171 1.00 0.00 H new ATOM 538 N TYR A 45 0.257 2.640 -4.424 1.00 0.00 N ATOM 539 CA TYR A 45 1.589 2.045 -4.413 1.00 0.00 C ATOM 540 C TYR A 45 2.600 3.054 -4.942 1.00 0.00 C ATOM 541 O TYR A 45 3.641 3.296 -4.325 1.00 0.00 O ATOM 542 CB TYR A 45 1.608 0.766 -5.269 1.00 0.00 C ATOM 543 CG TYR A 45 3.000 0.253 -5.603 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.822 -0.277 -4.618 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.489 0.295 -6.908 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.088 -0.749 -4.918 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.754 -0.174 -7.212 1.00 0.00 C ATOM 548 CZ TYR A 45 5.548 -0.695 -6.214 1.00 0.00 C ATOM 549 OH TYR A 45 6.806 -1.172 -6.511 1.00 0.00 O ATOM 0 H TYR A 45 -0.404 2.178 -5.048 1.00 0.00 H new ATOM 0 HA TYR A 45 1.855 1.776 -3.391 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.062 -0.017 -4.742 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.072 0.958 -6.199 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.467 -0.322 -3.599 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.870 0.700 -7.694 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.713 -1.158 -4.138 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.118 -0.132 -8.228 1.00 0.00 H new ATOM 0 HH TYR A 45 6.979 -1.063 -7.469 1.00 0.00 H new ATOM 559 N GLU A 46 2.263 3.650 -6.078 1.00 0.00 N ATOM 560 CA GLU A 46 3.108 4.654 -6.706 1.00 0.00 C ATOM 561 C GLU A 46 3.273 5.856 -5.781 1.00 0.00 C ATOM 562 O GLU A 46 4.377 6.367 -5.612 1.00 0.00 O ATOM 563 CB GLU A 46 2.504 5.082 -8.049 1.00 0.00 C ATOM 564 CG GLU A 46 2.294 3.920 -9.017 1.00 0.00 C ATOM 565 CD GLU A 46 1.681 4.355 -10.337 1.00 0.00 C ATOM 566 OE1 GLU A 46 2.419 4.891 -11.191 1.00 0.00 O ATOM 567 OE2 GLU A 46 0.457 4.175 -10.527 1.00 0.00 O ATOM 0 H GLU A 46 1.401 3.452 -6.587 1.00 0.00 H new ATOM 0 HA GLU A 46 4.093 4.226 -6.890 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.547 5.573 -7.869 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.158 5.819 -8.515 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.251 3.436 -9.209 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.648 3.176 -8.550 1.00 0.00 H new ATOM 574 N GLU A 47 2.169 6.287 -5.172 1.00 0.00 N ATOM 575 CA GLU A 47 2.185 7.416 -4.250 1.00 0.00 C ATOM 576 C GLU A 47 3.144 7.184 -3.084 1.00 0.00 C ATOM 577 O GLU A 47 4.069 7.968 -2.877 1.00 0.00 O ATOM 578 CB GLU A 47 0.774 7.674 -3.717 1.00 0.00 C ATOM 579 CG GLU A 47 -0.183 8.206 -4.773 1.00 0.00 C ATOM 580 CD GLU A 47 0.213 9.584 -5.284 1.00 0.00 C ATOM 581 OE1 GLU A 47 0.705 10.408 -4.480 1.00 0.00 O ATOM 582 OE2 GLU A 47 0.026 9.858 -6.484 1.00 0.00 O ATOM 0 H GLU A 47 1.249 5.867 -5.303 1.00 0.00 H new ATOM 0 HA GLU A 47 2.536 8.288 -4.801 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.373 6.747 -3.308 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.829 8.387 -2.895 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.218 7.509 -5.610 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.189 8.253 -4.355 1.00 0.00 H new ATOM 589 N MET A 48 2.945 6.092 -2.349 1.00 0.00 N ATOM 590 CA MET A 48 3.739 5.824 -1.149 1.00 0.00 C ATOM 591 C MET A 48 5.215 5.684 -1.508 1.00 0.00 C ATOM 592 O MET A 48 6.090 6.238 -0.836 1.00 0.00 O ATOM 593 CB MET A 48 3.268 4.545 -0.441 1.00 0.00 C ATOM 594 CG MET A 48 3.877 4.360 0.949 1.00 0.00 C ATOM 595 SD MET A 48 4.190 2.632 1.361 1.00 0.00 S ATOM 596 CE MET A 48 5.504 2.254 0.200 1.00 0.00 C ATOM 0 H MET A 48 2.245 5.381 -2.561 1.00 0.00 H new ATOM 0 HA MET A 48 3.604 6.668 -0.473 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.182 4.566 -0.354 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.521 3.683 -1.058 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.813 4.916 1.006 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.206 4.789 1.693 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.115 1.442 0.594 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.071 1.953 -0.754 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.126 3.137 0.054 1.00 0.00 H new ATOM 606 N LEU A 49 5.476 4.942 -2.580 1.00 0.00 N ATOM 607 CA LEU A 49 6.838 4.700 -3.043 1.00 0.00 C ATOM 608 C LEU A 49 7.471 6.005 -3.538 1.00 0.00 C ATOM 609 O LEU A 49 8.680 6.215 -3.411 1.00 0.00 O ATOM 610 CB LEU A 49 6.826 3.635 -4.153 1.00 0.00 C ATOM 611 CG LEU A 49 8.207 3.195 -4.667 1.00 0.00 C ATOM 612 CD1 LEU A 49 9.024 2.561 -3.542 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.064 2.231 -5.845 1.00 0.00 C ATOM 0 H LEU A 49 4.756 4.495 -3.148 1.00 0.00 H new ATOM 0 HA LEU A 49 7.441 4.329 -2.214 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.299 2.756 -3.782 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.251 4.020 -4.995 1.00 0.00 H new ATOM 0 HG LEU A 49 8.739 4.080 -5.016 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.997 2.257 -3.926 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.161 3.285 -2.739 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.497 1.688 -3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.053 1.932 -6.193 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.509 1.348 -5.527 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.528 2.724 -6.656 1.00 0.00 H new ATOM 625 N LYS A 50 6.634 6.883 -4.088 1.00 0.00 N ATOM 626 CA LYS A 50 7.067 8.200 -4.555 1.00 0.00 C ATOM 627 C LYS A 50 7.458 9.086 -3.374 1.00 0.00 C ATOM 628 O LYS A 50 8.471 9.788 -3.418 1.00 0.00 O ATOM 629 CB LYS A 50 5.947 8.854 -5.379 1.00 0.00 C ATOM 630 CG LYS A 50 6.159 10.334 -5.695 1.00 0.00 C ATOM 631 CD LYS A 50 5.142 10.845 -6.717 1.00 0.00 C ATOM 632 CE LYS A 50 3.698 10.580 -6.293 1.00 0.00 C ATOM 633 NZ LYS A 50 3.331 11.301 -5.047 1.00 0.00 N ATOM 0 H LYS A 50 5.639 6.703 -4.222 1.00 0.00 H new ATOM 0 HA LYS A 50 7.945 8.080 -5.190 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.841 8.309 -6.317 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.007 8.744 -4.838 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.078 10.917 -4.778 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.168 10.483 -6.080 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.284 11.916 -6.861 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.328 10.367 -7.679 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.025 10.882 -7.096 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.557 9.509 -6.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.366 11.036 -4.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.996 11.046 -4.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.374 12.327 -5.214 1.00 0.00 H new ATOM 647 N GLU A 51 6.651 9.045 -2.319 1.00 0.00 N ATOM 648 CA GLU A 51 6.939 9.803 -1.103 1.00 0.00 C ATOM 649 C GLU A 51 8.210 9.266 -0.446 1.00 0.00 C ATOM 650 O GLU A 51 9.016 10.028 0.091 1.00 0.00 O ATOM 651 CB GLU A 51 5.765 9.718 -0.119 1.00 0.00 C ATOM 652 CG GLU A 51 4.415 10.108 -0.712 1.00 0.00 C ATOM 653 CD GLU A 51 4.424 11.475 -1.373 1.00 0.00 C ATOM 654 OE1 GLU A 51 4.543 12.485 -0.652 1.00 0.00 O ATOM 655 OE2 GLU A 51 4.285 11.545 -2.612 1.00 0.00 O ATOM 0 H GLU A 51 5.792 8.496 -2.280 1.00 0.00 H new ATOM 0 HA GLU A 51 7.087 10.849 -1.373 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.700 8.699 0.262 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.974 10.364 0.733 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.118 9.359 -1.446 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.663 10.098 0.077 1.00 0.00 H new ATOM 662 N GLY A 52 8.371 7.944 -0.499 1.00 0.00 N ATOM 663 CA GLY A 52 9.570 7.299 0.008 1.00 0.00 C ATOM 664 C GLY A 52 9.741 7.453 1.509 1.00 0.00 C ATOM 665 O GLY A 52 10.858 7.635 1.997 1.00 0.00 O ATOM 0 H GLY A 52 7.681 7.302 -0.890 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.537 6.238 -0.241 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.441 7.718 -0.496 1.00 0.00 H new ATOM 669 N TYR A 53 8.639 7.366 2.245 1.00 0.00 N ATOM 670 CA TYR A 53 8.672 7.519 3.700 1.00 0.00 C ATOM 671 C TYR A 53 8.478 6.170 4.389 1.00 0.00 C ATOM 672 O TYR A 53 8.288 5.145 3.725 1.00 0.00 O ATOM 673 CB TYR A 53 7.609 8.530 4.164 1.00 0.00 C ATOM 674 CG TYR A 53 6.169 8.084 3.963 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.641 7.922 2.688 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.336 7.836 5.049 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.332 7.527 2.501 1.00 0.00 C ATOM 678 CE2 TYR A 53 4.025 7.442 4.868 1.00 0.00 C ATOM 679 CZ TYR A 53 3.527 7.288 3.592 1.00 0.00 C ATOM 680 OH TYR A 53 2.220 6.894 3.406 1.00 0.00 O ATOM 0 H TYR A 53 7.710 7.190 1.861 1.00 0.00 H new ATOM 0 HA TYR A 53 9.652 7.905 3.982 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.765 8.739 5.222 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.762 9.467 3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.266 8.109 1.828 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.721 7.954 6.051 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.940 7.406 1.502 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.392 7.255 5.723 1.00 0.00 H new ATOM 0 HH TYR A 53 2.030 6.835 2.447 1.00 0.00 H new ATOM 690 N ARG A 54 8.542 6.176 5.719 1.00 0.00 N ATOM 691 CA ARG A 54 8.384 4.956 6.507 1.00 0.00 C ATOM 692 C ARG A 54 6.976 4.398 6.328 1.00 0.00 C ATOM 693 O ARG A 54 5.996 5.075 6.644 1.00 0.00 O ATOM 694 CB ARG A 54 8.655 5.232 7.995 1.00 0.00 C ATOM 695 CG ARG A 54 10.002 5.893 8.268 1.00 0.00 C ATOM 696 CD ARG A 54 11.169 5.037 7.792 1.00 0.00 C ATOM 697 NE ARG A 54 12.451 5.735 7.935 1.00 0.00 N ATOM 698 CZ ARG A 54 13.626 5.235 7.548 1.00 0.00 C ATOM 699 NH1 ARG A 54 13.698 4.016 7.027 1.00 0.00 N ATOM 700 NH2 ARG A 54 14.730 5.956 7.688 1.00 0.00 N ATOM 0 H ARG A 54 8.703 7.016 6.275 1.00 0.00 H new ATOM 0 HA ARG A 54 9.108 4.221 6.155 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.863 5.871 8.386 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.606 4.291 8.543 1.00 0.00 H new ATOM 0 HG2 ARG A 54 10.037 6.862 7.770 1.00 0.00 H new ATOM 0 HG3 ARG A 54 10.103 6.080 9.337 1.00 0.00 H new ATOM 0 HD2 ARG A 54 11.195 4.109 8.363 1.00 0.00 H new ATOM 0 HD3 ARG A 54 11.018 4.765 6.747 1.00 0.00 H new ATOM 0 HE ARG A 54 12.444 6.663 8.358 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.852 3.456 6.921 1.00 0.00 H new ATOM 0 HH12 ARG A 54 14.599 3.639 6.733 1.00 0.00 H new ATOM 0 HH21 ARG A 54 14.680 6.892 8.091 1.00 0.00 H new ATOM 0 HH22 ARG A 54 15.629 5.575 7.393 1.00 0.00 H new ATOM 714 N CYS A 55 6.884 3.177 5.807 1.00 0.00 N ATOM 715 CA CYS A 55 5.596 2.530 5.565 1.00 0.00 C ATOM 716 C CYS A 55 4.751 2.466 6.841 1.00 0.00 C ATOM 717 O CYS A 55 5.033 1.666 7.735 1.00 0.00 O ATOM 718 CB CYS A 55 5.800 1.120 4.992 1.00 0.00 C ATOM 719 SG CYS A 55 7.276 0.244 5.594 1.00 0.00 S ATOM 0 H CYS A 55 7.691 2.612 5.543 1.00 0.00 H new ATOM 0 HA CYS A 55 5.056 3.134 4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.921 0.520 5.226 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.858 1.192 3.906 1.00 0.00 H new ATOM 724 N PRO A 56 3.677 3.282 6.925 1.00 0.00 N ATOM 725 CA PRO A 56 2.845 3.379 8.135 1.00 0.00 C ATOM 726 C PRO A 56 2.144 2.060 8.449 1.00 0.00 C ATOM 727 O PRO A 56 1.759 1.802 9.594 1.00 0.00 O ATOM 728 CB PRO A 56 1.824 4.477 7.789 1.00 0.00 C ATOM 729 CG PRO A 56 1.784 4.504 6.297 1.00 0.00 C ATOM 730 CD PRO A 56 3.178 4.161 5.846 1.00 0.00 C ATOM 0 HA PRO A 56 3.434 3.608 9.023 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.843 4.251 8.207 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.128 5.442 8.194 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.060 3.786 5.912 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.485 5.486 5.931 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.175 3.653 4.882 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.796 5.052 5.735 1.00 0.00 H new ATOM 738 N LEU A 57 2.014 1.213 7.429 1.00 0.00 N ATOM 739 CA LEU A 57 1.354 -0.077 7.583 1.00 0.00 C ATOM 740 C LEU A 57 2.205 -1.013 8.443 1.00 0.00 C ATOM 741 O LEU A 57 1.743 -2.064 8.874 1.00 0.00 O ATOM 742 CB LEU A 57 1.063 -0.719 6.213 1.00 0.00 C ATOM 743 CG LEU A 57 0.171 0.106 5.256 1.00 0.00 C ATOM 744 CD1 LEU A 57 0.994 1.117 4.452 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.623 -0.806 4.321 1.00 0.00 C ATOM 0 H LEU A 57 2.358 1.400 6.487 1.00 0.00 H new ATOM 0 HA LEU A 57 0.401 0.089 8.086 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.013 -0.914 5.716 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.587 -1.685 6.380 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.535 0.664 5.871 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.335 1.679 3.790 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.494 1.804 5.135 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.740 0.589 3.858 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.241 -0.199 3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.066 -1.405 3.726 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.261 -1.465 4.910 1.00 0.00 H new ATOM 757 N CYS A 58 3.454 -0.616 8.699 1.00 0.00 N ATOM 758 CA CYS A 58 4.347 -1.381 9.574 1.00 0.00 C ATOM 759 C CYS A 58 3.849 -1.324 11.015 1.00 0.00 C ATOM 760 O CYS A 58 4.211 -2.155 11.847 1.00 0.00 O ATOM 761 CB CYS A 58 5.789 -0.853 9.473 1.00 0.00 C ATOM 762 SG CYS A 58 6.943 -2.017 8.691 1.00 0.00 S ATOM 0 H CYS A 58 3.870 0.231 8.313 1.00 0.00 H new ATOM 0 HA CYS A 58 4.345 -2.421 9.249 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.786 0.078 8.906 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.150 -0.615 10.474 1.00 0.00 H new ATOM 767 N MET A 59 3.005 -0.337 11.296 1.00 0.00 N ATOM 768 CA MET A 59 2.375 -0.196 12.605 1.00 0.00 C ATOM 769 C MET A 59 0.928 -0.678 12.534 1.00 0.00 C ATOM 770 O MET A 59 0.107 -0.351 13.391 1.00 0.00 O ATOM 771 CB MET A 59 2.430 1.269 13.064 1.00 0.00 C ATOM 772 CG MET A 59 3.845 1.823 13.187 1.00 0.00 C ATOM 773 SD MET A 59 3.875 3.559 13.679 1.00 0.00 S ATOM 774 CE MET A 59 3.102 3.474 15.294 1.00 0.00 C ATOM 0 H MET A 59 2.739 0.385 10.627 1.00 0.00 H new ATOM 0 HA MET A 59 2.915 -0.805 13.330 1.00 0.00 H new ATOM 0 HB2 MET A 59 1.870 1.882 12.358 1.00 0.00 H new ATOM 0 HB3 MET A 59 1.930 1.357 14.029 1.00 0.00 H new ATOM 0 HG2 MET A 59 4.399 1.233 13.917 1.00 0.00 H new ATOM 0 HG3 MET A 59 4.358 1.712 12.232 1.00 0.00 H new ATOM 0 HE1 MET A 59 3.344 4.373 15.861 1.00 0.00 H new ATOM 0 HE2 MET A 59 2.021 3.399 15.176 1.00 0.00 H new ATOM 0 HE3 MET A 59 3.471 2.598 15.828 1.00 0.00 H new ATOM 784 N HIS A 60 0.633 -1.484 11.516 1.00 0.00 N ATOM 785 CA HIS A 60 -0.720 -1.973 11.277 1.00 0.00 C ATOM 786 C HIS A 60 -0.705 -3.439 10.850 1.00 0.00 C ATOM 787 O HIS A 60 0.109 -3.849 10.020 1.00 0.00 O ATOM 788 CB HIS A 60 -1.406 -1.123 10.200 1.00 0.00 C ATOM 789 CG HIS A 60 -2.746 -1.648 9.771 1.00 0.00 C ATOM 790 ND1 HIS A 60 -3.914 -1.378 10.447 1.00 0.00 N ATOM 791 CD2 HIS A 60 -3.093 -2.441 8.728 1.00 0.00 C ATOM 792 CE1 HIS A 60 -4.921 -1.979 9.841 1.00 0.00 C ATOM 793 NE2 HIS A 60 -4.448 -2.630 8.795 1.00 0.00 N ATOM 0 H HIS A 60 1.321 -1.814 10.839 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.279 -1.892 12.209 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -1.528 -0.107 10.576 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -0.754 -1.064 9.328 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.425 -2.848 7.983 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.956 -1.944 10.149 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -5.002 -3.184 8.142 1.00 0.00 H new ATOM 802 N SER A 61 -1.612 -4.215 11.428 1.00 0.00 N ATOM 803 CA SER A 61 -1.801 -5.615 11.074 1.00 0.00 C ATOM 804 C SER A 61 -3.284 -5.973 11.215 1.00 0.00 C ATOM 805 O SER A 61 -3.960 -6.172 10.184 1.00 0.00 O ATOM 806 CB SER A 61 -0.936 -6.522 11.966 1.00 0.00 C ATOM 807 OG SER A 61 0.450 -6.244 11.803 1.00 0.00 O ATOM 808 OXT SER A 61 -3.781 -6.003 12.361 1.00 0.00 O ATOM 0 H SER A 61 -2.242 -3.888 12.161 1.00 0.00 H new ATOM 0 HA SER A 61 -1.490 -5.771 10.041 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.216 -6.382 13.010 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.130 -7.566 11.722 1.00 0.00 H new ATOM 0 HG SER A 61 0.973 -6.835 12.384 1.00 0.00 H new TER 814 SER A 61 HETATM 815 ZN ZN A 62 -5.183 4.376 -0.775 1.00 0.00 ZN HETATM 816 ZN ZN A 63 6.884 -1.941 6.365 1.00 0.00 ZN