USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 433 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 32 HIS HD1 : A 32 HIS ND1 : A 63 ZNZN :(H bumps) USER MOD Set 1.1: A 7 HIS : no HD1:sc= 0 X(o=-2.2,f=-2.2) USER MOD Set 1.2: A 8 HIS : no HD1:sc= -2.22 K(o=-2.2,f=-3.7!) USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0856 (180deg=0) USER MOD Single : A 5 SER OG : rot -108:sc= 1.3 USER MOD Single : A 9 MET CE :methyl 176:sc= 0 (180deg=-0.00116) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 160:sc= 0.121 USER MOD Single : A 26 THR OG1 : rot 79:sc= -0.762! USER MOD Single : A 29 SER OG : rot 180:sc= -0.0542 USER MOD Single : A 30 SER OG : rot 168:sc= 0.423 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -2.28! K(o=-2.3!,f=0.62) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot 160:sc= -0.597 USER MOD Single : A 55 CYS SG : rot 44:sc= 1 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.937 15.335 -8.107 1.00 0.00 N ATOM 2 CA GLY A 1 -6.708 14.306 -8.842 1.00 0.00 C ATOM 3 C GLY A 1 -8.090 14.112 -8.257 1.00 0.00 C ATOM 4 O GLY A 1 -8.362 14.579 -7.148 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.709 16.122 -8.748 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.503 15.690 -7.310 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.056 14.917 -7.746 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.794 14.596 -9.889 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.167 13.360 -8.817 1.00 0.00 H new ATOM 10 N PRO A 2 -8.996 13.444 -8.988 1.00 0.00 N ATOM 11 CA PRO A 2 -10.378 13.222 -8.550 1.00 0.00 C ATOM 12 C PRO A 2 -10.497 12.132 -7.486 1.00 0.00 C ATOM 13 O PRO A 2 -11.199 11.140 -7.677 1.00 0.00 O ATOM 14 CB PRO A 2 -11.107 12.786 -9.832 1.00 0.00 C ATOM 15 CG PRO A 2 -10.133 12.987 -10.945 1.00 0.00 C ATOM 16 CD PRO A 2 -8.769 12.897 -10.327 1.00 0.00 C ATOM 0 HA PRO A 2 -10.792 14.118 -8.088 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -11.418 11.743 -9.769 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.008 13.379 -9.990 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.262 12.228 -11.717 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.281 13.956 -11.422 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.406 11.870 -10.290 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.032 13.476 -10.883 1.00 0.00 H new ATOM 24 N LEU A 3 -9.850 12.350 -6.353 1.00 0.00 N ATOM 25 CA LEU A 3 -9.924 11.425 -5.232 1.00 0.00 C ATOM 26 C LEU A 3 -9.876 12.199 -3.923 1.00 0.00 C ATOM 27 O LEU A 3 -9.475 13.365 -3.899 1.00 0.00 O ATOM 28 CB LEU A 3 -8.780 10.406 -5.293 1.00 0.00 C ATOM 29 CG LEU A 3 -7.385 10.969 -5.009 1.00 0.00 C ATOM 30 CD1 LEU A 3 -6.662 10.111 -3.983 1.00 0.00 C ATOM 31 CD2 LEU A 3 -6.580 11.061 -6.297 1.00 0.00 C ATOM 0 H LEU A 3 -9.263 13.167 -6.184 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.866 10.880 -5.289 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.985 9.611 -4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.775 9.950 -6.283 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.492 11.973 -4.598 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.672 10.527 -3.794 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.233 10.096 -3.054 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.562 9.095 -4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.590 11.463 -6.080 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.480 10.068 -6.735 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.092 11.718 -7.000 1.00 0.00 H new ATOM 43 N GLY A 4 -10.330 11.574 -2.852 1.00 0.00 N ATOM 44 CA GLY A 4 -10.359 12.242 -1.569 1.00 0.00 C ATOM 45 C GLY A 4 -10.033 11.302 -0.430 1.00 0.00 C ATOM 46 O GLY A 4 -9.323 10.314 -0.619 1.00 0.00 O ATOM 0 H GLY A 4 -10.679 10.616 -2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.646 13.066 -1.574 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.346 12.676 -1.409 1.00 0.00 H new ATOM 50 N SER A 5 -10.580 11.585 0.742 1.00 0.00 N ATOM 51 CA SER A 5 -10.360 10.754 1.916 1.00 0.00 C ATOM 52 C SER A 5 -11.227 9.498 1.859 1.00 0.00 C ATOM 53 O SER A 5 -12.098 9.279 2.704 1.00 0.00 O ATOM 54 CB SER A 5 -10.660 11.565 3.176 1.00 0.00 C ATOM 55 OG SER A 5 -10.602 12.960 2.900 1.00 0.00 O ATOM 0 H SER A 5 -11.184 12.390 0.906 1.00 0.00 H new ATOM 0 HA SER A 5 -9.318 10.436 1.938 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.648 11.305 3.556 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.942 11.313 3.957 1.00 0.00 H new ATOM 0 HG SER A 5 -9.801 13.343 3.316 1.00 0.00 H new ATOM 61 N ASP A 6 -10.991 8.692 0.832 1.00 0.00 N ATOM 62 CA ASP A 6 -11.742 7.465 0.620 1.00 0.00 C ATOM 63 C ASP A 6 -11.396 6.437 1.676 1.00 0.00 C ATOM 64 O ASP A 6 -12.248 5.999 2.449 1.00 0.00 O ATOM 65 CB ASP A 6 -11.415 6.875 -0.750 1.00 0.00 C ATOM 66 CG ASP A 6 -12.613 6.223 -1.404 1.00 0.00 C ATOM 67 OD1 ASP A 6 -13.607 6.927 -1.668 1.00 0.00 O ATOM 68 OD2 ASP A 6 -12.555 5.006 -1.677 1.00 0.00 O ATOM 0 H ASP A 6 -10.277 8.871 0.126 1.00 0.00 H new ATOM 0 HA ASP A 6 -12.802 7.710 0.679 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -11.035 7.664 -1.400 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -10.618 6.139 -0.644 1.00 0.00 H new ATOM 73 N HIS A 7 -10.148 6.004 1.646 1.00 0.00 N ATOM 74 CA HIS A 7 -9.690 4.956 2.526 1.00 0.00 C ATOM 75 C HIS A 7 -8.532 5.427 3.383 1.00 0.00 C ATOM 76 O HIS A 7 -7.444 5.703 2.875 1.00 0.00 O ATOM 77 CB HIS A 7 -9.283 3.733 1.710 1.00 0.00 C ATOM 78 CG HIS A 7 -9.997 2.495 2.135 1.00 0.00 C ATOM 79 ND1 HIS A 7 -10.820 1.807 1.279 1.00 0.00 N ATOM 80 CD2 HIS A 7 -9.987 1.879 3.336 1.00 0.00 C ATOM 81 CE1 HIS A 7 -11.291 0.785 1.978 1.00 0.00 C ATOM 82 NE2 HIS A 7 -10.814 0.789 3.232 1.00 0.00 N ATOM 0 H HIS A 7 -9.433 6.368 1.016 1.00 0.00 H new ATOM 0 HA HIS A 7 -10.510 4.686 3.192 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.486 3.921 0.656 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.208 3.579 1.805 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.434 2.185 4.211 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -11.972 0.043 1.588 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -11.025 0.113 3.966 1.00 0.00 H new ATOM 90 N HIS A 8 -8.778 5.489 4.688 1.00 0.00 N ATOM 91 CA HIS A 8 -7.769 5.883 5.664 1.00 0.00 C ATOM 92 C HIS A 8 -7.301 7.316 5.421 1.00 0.00 C ATOM 93 O HIS A 8 -7.986 8.274 5.786 1.00 0.00 O ATOM 94 CB HIS A 8 -6.574 4.920 5.634 1.00 0.00 C ATOM 95 CG HIS A 8 -6.943 3.468 5.742 1.00 0.00 C ATOM 96 ND1 HIS A 8 -7.947 3.036 6.575 1.00 0.00 N ATOM 97 CD2 HIS A 8 -6.403 2.401 5.113 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.992 1.722 6.433 1.00 0.00 C ATOM 99 NE2 HIS A 8 -7.072 1.291 5.557 1.00 0.00 N ATOM 0 H HIS A 8 -9.685 5.267 5.099 1.00 0.00 H new ATOM 0 HA HIS A 8 -8.227 5.835 6.652 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.022 5.074 4.707 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.899 5.172 6.452 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.596 2.420 4.395 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.682 1.077 6.956 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.903 0.325 5.276 1.00 0.00 H new ATOM 107 N MET A 9 -6.155 7.459 4.774 1.00 0.00 N ATOM 108 CA MET A 9 -5.611 8.768 4.461 1.00 0.00 C ATOM 109 C MET A 9 -5.937 9.155 3.024 1.00 0.00 C ATOM 110 O MET A 9 -5.991 8.304 2.138 1.00 0.00 O ATOM 111 CB MET A 9 -4.096 8.783 4.677 1.00 0.00 C ATOM 112 CG MET A 9 -3.667 8.294 6.050 1.00 0.00 C ATOM 113 SD MET A 9 -1.927 7.821 6.105 1.00 0.00 S ATOM 114 CE MET A 9 -1.444 8.524 7.681 1.00 0.00 C ATOM 0 H MET A 9 -5.582 6.678 4.454 1.00 0.00 H new ATOM 0 HA MET A 9 -6.069 9.496 5.130 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.624 8.161 3.916 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.728 9.799 4.532 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.850 9.078 6.785 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.281 7.440 6.336 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.410 8.257 7.897 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.537 9.609 7.639 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.091 8.134 8.467 1.00 0.00 H new ATOM 124 N GLU A 10 -6.125 10.450 2.797 1.00 0.00 N ATOM 125 CA GLU A 10 -6.431 10.965 1.463 1.00 0.00 C ATOM 126 C GLU A 10 -5.156 11.127 0.634 1.00 0.00 C ATOM 127 O GLU A 10 -5.182 11.663 -0.475 1.00 0.00 O ATOM 128 CB GLU A 10 -7.158 12.307 1.569 1.00 0.00 C ATOM 129 CG GLU A 10 -6.421 13.342 2.400 1.00 0.00 C ATOM 130 CD GLU A 10 -7.349 14.384 2.986 1.00 0.00 C ATOM 131 OE1 GLU A 10 -8.310 14.006 3.687 1.00 0.00 O ATOM 132 OE2 GLU A 10 -7.125 15.587 2.743 1.00 0.00 O ATOM 0 H GLU A 10 -6.071 11.167 3.521 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.078 10.245 0.962 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.314 12.705 0.566 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.144 12.142 2.003 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.887 12.841 3.207 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.672 13.835 1.780 1.00 0.00 H new ATOM 139 N PHE A 11 -4.045 10.670 1.186 1.00 0.00 N ATOM 140 CA PHE A 11 -2.756 10.758 0.523 1.00 0.00 C ATOM 141 C PHE A 11 -1.806 9.734 1.119 1.00 0.00 C ATOM 142 O PHE A 11 -1.972 9.320 2.266 1.00 0.00 O ATOM 143 CB PHE A 11 -2.167 12.170 0.670 1.00 0.00 C ATOM 144 CG PHE A 11 -1.935 12.592 2.100 1.00 0.00 C ATOM 145 CD1 PHE A 11 -2.943 13.207 2.826 1.00 0.00 C ATOM 146 CD2 PHE A 11 -0.714 12.367 2.715 1.00 0.00 C ATOM 147 CE1 PHE A 11 -2.736 13.590 4.139 1.00 0.00 C ATOM 148 CE2 PHE A 11 -0.501 12.747 4.027 1.00 0.00 C ATOM 149 CZ PHE A 11 -1.514 13.357 4.740 1.00 0.00 C ATOM 0 H PHE A 11 -4.011 10.228 2.105 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.892 10.551 -0.539 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.221 12.216 0.130 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.840 12.884 0.196 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.901 13.389 2.361 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.081 11.889 2.163 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.529 14.070 4.694 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.456 12.567 4.494 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.351 13.652 5.766 1.00 0.00 H new ATOM 159 N CYS A 12 -0.769 9.378 0.378 1.00 0.00 N ATOM 160 CA CYS A 12 0.244 8.488 0.903 1.00 0.00 C ATOM 161 C CYS A 12 1.206 9.303 1.750 1.00 0.00 C ATOM 162 O CYS A 12 1.748 10.300 1.277 1.00 0.00 O ATOM 163 CB CYS A 12 0.957 7.752 -0.241 1.00 0.00 C ATOM 164 SG CYS A 12 2.756 7.754 -0.143 1.00 0.00 S ATOM 0 H CYS A 12 -0.610 9.690 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.210 7.721 1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.610 6.719 -0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.659 8.206 -1.186 1.00 0.00 H new ATOM 170 N ARG A 13 1.242 9.002 3.046 1.00 0.00 N ATOM 171 CA ARG A 13 1.965 9.829 4.025 1.00 0.00 C ATOM 172 C ARG A 13 3.445 9.989 3.675 1.00 0.00 C ATOM 173 O ARG A 13 4.128 10.863 4.203 1.00 0.00 O ATOM 174 CB ARG A 13 1.824 9.231 5.428 1.00 0.00 C ATOM 175 CG ARG A 13 1.818 7.713 5.451 1.00 0.00 C ATOM 176 CD ARG A 13 2.026 7.176 6.856 1.00 0.00 C ATOM 177 NE ARG A 13 3.349 6.580 7.020 1.00 0.00 N ATOM 178 CZ ARG A 13 3.730 5.883 8.087 1.00 0.00 C ATOM 179 NH1 ARG A 13 2.893 5.693 9.097 1.00 0.00 N ATOM 180 NH2 ARG A 13 4.952 5.376 8.136 1.00 0.00 N ATOM 0 H ARG A 13 0.778 8.188 3.450 1.00 0.00 H new ATOM 0 HA ARG A 13 1.515 10.821 3.999 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.644 9.591 6.050 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.900 9.595 5.877 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.870 7.346 5.057 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.603 7.335 4.796 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.900 7.984 7.576 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.262 6.431 7.077 1.00 0.00 H new ATOM 0 HE ARG A 13 4.025 6.706 6.267 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.951 6.082 9.059 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.191 5.158 9.912 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.596 5.521 7.358 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.250 4.841 8.952 1.00 0.00 H new ATOM 194 N VAL A 14 3.931 9.157 2.772 1.00 0.00 N ATOM 195 CA VAL A 14 5.319 9.226 2.339 1.00 0.00 C ATOM 196 C VAL A 14 5.475 10.240 1.205 1.00 0.00 C ATOM 197 O VAL A 14 6.451 10.985 1.151 1.00 0.00 O ATOM 198 CB VAL A 14 5.821 7.847 1.872 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.309 7.697 2.137 1.00 0.00 C ATOM 200 CG2 VAL A 14 5.030 6.738 2.547 1.00 0.00 C ATOM 0 H VAL A 14 3.385 8.423 2.322 1.00 0.00 H new ATOM 0 HA VAL A 14 5.919 9.545 3.192 1.00 0.00 H new ATOM 0 HB VAL A 14 5.665 7.769 0.796 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.642 6.715 1.799 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.855 8.471 1.597 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.500 7.797 3.205 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.397 5.770 2.206 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.150 6.812 3.628 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.975 6.836 2.292 1.00 0.00 H new ATOM 210 N CYS A 15 4.456 10.314 0.356 1.00 0.00 N ATOM 211 CA CYS A 15 4.427 11.264 -0.753 1.00 0.00 C ATOM 212 C CYS A 15 3.902 12.620 -0.304 1.00 0.00 C ATOM 213 O CYS A 15 4.092 13.615 -1.001 1.00 0.00 O ATOM 214 CB CYS A 15 3.490 10.752 -1.852 1.00 0.00 C ATOM 215 SG CYS A 15 4.216 9.560 -3.012 1.00 0.00 S ATOM 0 H CYS A 15 3.629 9.720 0.416 1.00 0.00 H new ATOM 0 HA CYS A 15 5.448 11.366 -1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.624 10.290 -1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.124 11.607 -2.420 1.00 0.00 H new ATOM 220 N LYS A 16 2.975 12.563 0.653 1.00 0.00 N ATOM 221 CA LYS A 16 2.121 13.699 0.987 1.00 0.00 C ATOM 222 C LYS A 16 1.134 13.930 -0.154 1.00 0.00 C ATOM 223 O LYS A 16 0.478 14.970 -0.237 1.00 0.00 O ATOM 224 CB LYS A 16 2.940 14.964 1.267 1.00 0.00 C ATOM 225 CG LYS A 16 2.805 15.472 2.691 1.00 0.00 C ATOM 226 CD LYS A 16 1.387 15.933 2.981 1.00 0.00 C ATOM 227 CE LYS A 16 1.370 17.318 3.604 1.00 0.00 C ATOM 228 NZ LYS A 16 0.411 18.224 2.921 1.00 0.00 N ATOM 0 H LYS A 16 2.797 11.731 1.215 1.00 0.00 H new ATOM 0 HA LYS A 16 1.576 13.470 1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.991 14.760 1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.627 15.749 0.579 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.083 14.682 3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.498 16.298 2.852 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.809 15.941 2.057 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.903 15.224 3.653 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.105 17.238 4.658 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.370 17.748 3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.431 19.158 3.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.678 18.322 1.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.548 17.827 2.986 1.00 0.00 H new ATOM 242 N ASP A 17 1.034 12.926 -1.023 1.00 0.00 N ATOM 243 CA ASP A 17 0.142 12.959 -2.175 1.00 0.00 C ATOM 244 C ASP A 17 0.017 11.560 -2.781 1.00 0.00 C ATOM 245 O ASP A 17 0.212 10.558 -2.083 1.00 0.00 O ATOM 246 CB ASP A 17 0.656 13.954 -3.224 1.00 0.00 C ATOM 247 CG ASP A 17 -0.461 14.601 -4.022 1.00 0.00 C ATOM 248 OD1 ASP A 17 -1.119 15.527 -3.505 1.00 0.00 O ATOM 249 OD2 ASP A 17 -0.676 14.194 -5.182 1.00 0.00 O ATOM 0 H ASP A 17 1.573 12.064 -0.945 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.844 13.288 -1.846 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.237 14.731 -2.727 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.331 13.438 -3.906 1.00 0.00 H new ATOM 254 N GLY A 18 -0.302 11.490 -4.067 1.00 0.00 N ATOM 255 CA GLY A 18 -0.440 10.210 -4.735 1.00 0.00 C ATOM 256 C GLY A 18 -1.889 9.832 -4.957 1.00 0.00 C ATOM 257 O GLY A 18 -2.734 10.069 -4.093 1.00 0.00 O ATOM 0 H GLY A 18 -0.468 12.301 -4.662 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.075 10.246 -5.695 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.048 9.438 -4.140 1.00 0.00 H new ATOM 261 N GLY A 19 -2.187 9.288 -6.129 1.00 0.00 N ATOM 262 CA GLY A 19 -3.556 8.937 -6.461 1.00 0.00 C ATOM 263 C GLY A 19 -3.793 7.438 -6.464 1.00 0.00 C ATOM 264 O GLY A 19 -4.870 6.968 -6.094 1.00 0.00 O ATOM 0 H GLY A 19 -1.504 9.083 -6.858 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.231 9.406 -5.745 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.802 9.341 -7.443 1.00 0.00 H new ATOM 268 N GLU A 20 -2.779 6.687 -6.868 1.00 0.00 N ATOM 269 CA GLU A 20 -2.862 5.231 -6.899 1.00 0.00 C ATOM 270 C GLU A 20 -2.496 4.662 -5.538 1.00 0.00 C ATOM 271 O GLU A 20 -1.415 4.110 -5.359 1.00 0.00 O ATOM 272 CB GLU A 20 -1.928 4.677 -7.971 1.00 0.00 C ATOM 273 CG GLU A 20 -2.663 3.976 -9.101 1.00 0.00 C ATOM 274 CD GLU A 20 -3.774 4.828 -9.682 1.00 0.00 C ATOM 275 OE1 GLU A 20 -3.470 5.880 -10.286 1.00 0.00 O ATOM 276 OE2 GLU A 20 -4.957 4.455 -9.530 1.00 0.00 O ATOM 0 H GLU A 20 -1.884 7.063 -7.181 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.884 4.938 -7.140 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.334 5.493 -8.383 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.231 3.977 -7.510 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.954 3.721 -9.889 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.081 3.039 -8.733 1.00 0.00 H new ATOM 283 N LEU A 21 -3.313 4.976 -4.551 1.00 0.00 N ATOM 284 CA LEU A 21 -2.962 4.729 -3.166 1.00 0.00 C ATOM 285 C LEU A 21 -3.137 3.278 -2.743 1.00 0.00 C ATOM 286 O LEU A 21 -4.111 2.612 -3.096 1.00 0.00 O ATOM 287 CB LEU A 21 -3.775 5.648 -2.261 1.00 0.00 C ATOM 288 CG LEU A 21 -3.082 6.966 -1.950 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.083 8.066 -1.661 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.151 6.780 -0.777 1.00 0.00 C ATOM 0 H LEU A 21 -4.229 5.405 -4.684 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.898 4.945 -3.066 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.735 5.855 -2.735 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.987 5.129 -1.326 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.509 7.269 -2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.552 8.993 -1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.725 8.211 -2.530 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.693 7.786 -0.802 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.654 7.724 -0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.722 6.456 0.093 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.403 6.026 -1.022 1.00 0.00 H new ATOM 302 N LEU A 22 -2.180 2.821 -1.948 1.00 0.00 N ATOM 303 CA LEU A 22 -2.187 1.472 -1.403 1.00 0.00 C ATOM 304 C LEU A 22 -2.461 1.523 0.094 1.00 0.00 C ATOM 305 O LEU A 22 -1.671 2.077 0.857 1.00 0.00 O ATOM 306 CB LEU A 22 -0.835 0.803 -1.661 1.00 0.00 C ATOM 307 CG LEU A 22 -0.887 -0.529 -2.405 1.00 0.00 C ATOM 308 CD1 LEU A 22 -1.661 -0.389 -3.706 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.519 -1.033 -2.670 1.00 0.00 C ATOM 0 H LEU A 22 -1.374 3.378 -1.662 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.971 0.892 -1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.212 1.492 -2.231 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.340 0.644 -0.703 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.406 -1.256 -1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.686 -1.350 -4.220 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.680 -0.067 -3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.173 0.350 -4.342 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.471 -1.984 -3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.058 -0.305 -3.277 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.040 -1.173 -1.723 1.00 0.00 H new ATOM 321 N CYS A 23 -3.610 1.018 0.502 1.00 0.00 N ATOM 322 CA CYS A 23 -4.014 1.074 1.901 1.00 0.00 C ATOM 323 C CYS A 23 -3.945 -0.307 2.546 1.00 0.00 C ATOM 324 O CYS A 23 -4.390 -1.296 1.956 1.00 0.00 O ATOM 325 CB CYS A 23 -5.432 1.632 2.002 1.00 0.00 C ATOM 326 SG CYS A 23 -6.284 1.743 0.411 1.00 0.00 S ATOM 0 H CYS A 23 -4.284 0.563 -0.114 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.327 1.730 2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.015 1.001 2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.392 2.624 2.453 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.567 1.808 0.609 1.00 0.00 H new ATOM 332 N CYS A 24 -3.407 -0.364 3.763 1.00 0.00 N ATOM 333 CA CYS A 24 -3.310 -1.614 4.503 1.00 0.00 C ATOM 334 C CYS A 24 -4.675 -2.008 5.052 1.00 0.00 C ATOM 335 O CYS A 24 -5.483 -1.154 5.435 1.00 0.00 O ATOM 336 CB CYS A 24 -2.294 -1.487 5.650 1.00 0.00 C ATOM 337 SG CYS A 24 -2.125 -2.966 6.719 1.00 0.00 S ATOM 0 H CYS A 24 -3.031 0.446 4.256 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.966 -2.392 3.821 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.318 -1.254 5.224 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.580 -0.640 6.274 1.00 0.00 H new ATOM 342 N ASP A 25 -4.911 -3.306 5.122 1.00 0.00 N ATOM 343 CA ASP A 25 -6.149 -3.832 5.674 1.00 0.00 C ATOM 344 C ASP A 25 -6.052 -3.917 7.193 1.00 0.00 C ATOM 345 O ASP A 25 -7.051 -4.115 7.886 1.00 0.00 O ATOM 346 CB ASP A 25 -6.450 -5.210 5.084 1.00 0.00 C ATOM 347 CG ASP A 25 -7.800 -5.747 5.512 1.00 0.00 C ATOM 348 OD1 ASP A 25 -8.820 -5.068 5.266 1.00 0.00 O ATOM 349 OD2 ASP A 25 -7.847 -6.849 6.101 1.00 0.00 O ATOM 0 H ASP A 25 -4.257 -4.020 4.801 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.964 -3.157 5.412 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.416 -5.150 3.996 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.672 -5.909 5.390 1.00 0.00 H new ATOM 354 N THR A 26 -4.855 -3.690 7.710 1.00 0.00 N ATOM 355 CA THR A 26 -4.635 -3.685 9.146 1.00 0.00 C ATOM 356 C THR A 26 -4.329 -2.276 9.651 1.00 0.00 C ATOM 357 O THR A 26 -4.868 -1.839 10.667 1.00 0.00 O ATOM 358 CB THR A 26 -3.486 -4.632 9.542 1.00 0.00 C ATOM 359 OG1 THR A 26 -2.971 -5.295 8.379 1.00 0.00 O ATOM 360 CG2 THR A 26 -3.965 -5.665 10.546 1.00 0.00 C ATOM 0 H THR A 26 -4.020 -3.506 7.154 1.00 0.00 H new ATOM 0 HA THR A 26 -5.556 -4.038 9.611 1.00 0.00 H new ATOM 0 HB THR A 26 -2.695 -4.037 10.000 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.378 -4.686 7.891 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.139 -6.324 10.813 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.330 -5.161 11.441 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.771 -6.253 10.107 1.00 0.00 H new ATOM 368 N CYS A 27 -3.503 -1.550 8.910 1.00 0.00 N ATOM 369 CA CYS A 27 -3.158 -0.185 9.270 1.00 0.00 C ATOM 370 C CYS A 27 -4.070 0.812 8.569 1.00 0.00 C ATOM 371 O CYS A 27 -4.226 0.771 7.351 1.00 0.00 O ATOM 372 CB CYS A 27 -1.707 0.117 8.889 1.00 0.00 C ATOM 373 SG CYS A 27 -0.503 -1.083 9.525 1.00 0.00 S ATOM 0 H CYS A 27 -3.060 -1.886 8.055 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.284 -0.087 10.348 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.629 0.152 7.802 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.445 1.108 9.259 1.00 0.00 H new ATOM 378 N PRO A 28 -4.592 1.796 9.307 1.00 0.00 N ATOM 379 CA PRO A 28 -5.363 2.882 8.731 1.00 0.00 C ATOM 380 C PRO A 28 -4.442 3.949 8.145 1.00 0.00 C ATOM 381 O PRO A 28 -4.542 5.131 8.472 1.00 0.00 O ATOM 382 CB PRO A 28 -6.163 3.435 9.916 1.00 0.00 C ATOM 383 CG PRO A 28 -5.638 2.743 11.142 1.00 0.00 C ATOM 384 CD PRO A 28 -4.391 2.002 10.740 1.00 0.00 C ATOM 0 HA PRO A 28 -6.003 2.557 7.910 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.040 4.515 9.997 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.228 3.244 9.788 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.418 3.467 11.927 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.382 2.054 11.542 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -3.491 2.582 10.944 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.290 1.058 11.275 1.00 0.00 H new ATOM 392 N SER A 29 -3.537 3.506 7.285 1.00 0.00 N ATOM 393 CA SER A 29 -2.589 4.389 6.630 1.00 0.00 C ATOM 394 C SER A 29 -2.525 4.063 5.144 1.00 0.00 C ATOM 395 O SER A 29 -2.939 2.982 4.722 1.00 0.00 O ATOM 396 CB SER A 29 -1.207 4.239 7.268 1.00 0.00 C ATOM 397 OG SER A 29 -1.286 3.465 8.453 1.00 0.00 O ATOM 0 H SER A 29 -3.441 2.525 7.023 1.00 0.00 H new ATOM 0 HA SER A 29 -2.917 5.421 6.751 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.524 3.765 6.563 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.797 5.223 7.496 1.00 0.00 H new ATOM 0 HG SER A 29 -0.393 3.378 8.847 1.00 0.00 H new ATOM 403 N SER A 30 -2.077 5.019 4.351 1.00 0.00 N ATOM 404 CA SER A 30 -2.043 4.848 2.912 1.00 0.00 C ATOM 405 C SER A 30 -0.632 5.082 2.369 1.00 0.00 C ATOM 406 O SER A 30 0.055 6.029 2.770 1.00 0.00 O ATOM 407 CB SER A 30 -3.046 5.801 2.258 1.00 0.00 C ATOM 408 OG SER A 30 -4.213 5.940 3.055 1.00 0.00 O ATOM 0 H SER A 30 -1.732 5.921 4.680 1.00 0.00 H new ATOM 0 HA SER A 30 -2.322 3.822 2.670 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.583 6.777 2.112 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.318 5.426 1.271 1.00 0.00 H new ATOM 0 HG SER A 30 -4.750 6.688 2.721 1.00 0.00 H new ATOM 414 N TYR A 31 -0.173 4.156 1.535 1.00 0.00 N ATOM 415 CA TYR A 31 1.178 4.193 0.991 1.00 0.00 C ATOM 416 C TYR A 31 1.154 4.051 -0.531 1.00 0.00 C ATOM 417 O TYR A 31 0.151 4.352 -1.179 1.00 0.00 O ATOM 418 CB TYR A 31 2.028 3.065 1.590 1.00 0.00 C ATOM 419 CG TYR A 31 2.097 3.077 3.097 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.019 3.871 3.760 1.00 0.00 C ATOM 421 CD2 TYR A 31 1.240 2.289 3.854 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.088 3.878 5.137 1.00 0.00 C ATOM 423 CE2 TYR A 31 1.301 2.292 5.232 1.00 0.00 C ATOM 424 CZ TYR A 31 2.224 3.088 5.870 1.00 0.00 C ATOM 425 OH TYR A 31 2.286 3.093 7.242 1.00 0.00 O ATOM 0 H TYR A 31 -0.726 3.360 1.218 1.00 0.00 H new ATOM 0 HA TYR A 31 1.617 5.156 1.252 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.623 2.107 1.264 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.040 3.136 1.190 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.693 4.493 3.190 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.514 1.664 3.356 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.815 4.499 5.640 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.628 1.673 5.807 1.00 0.00 H new ATOM 0 HH TYR A 31 1.609 2.483 7.602 1.00 0.00 H new ATOM 435 N HIS A 32 2.236 3.510 -1.076 1.00 0.00 N ATOM 436 CA HIS A 32 2.329 3.217 -2.500 1.00 0.00 C ATOM 437 C HIS A 32 3.113 1.928 -2.699 1.00 0.00 C ATOM 438 O HIS A 32 3.219 1.120 -1.783 1.00 0.00 O ATOM 439 CB HIS A 32 3.018 4.357 -3.251 1.00 0.00 C ATOM 440 CG HIS A 32 2.080 5.398 -3.778 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.204 6.721 -3.446 1.00 0.00 N ATOM 442 CD2 HIS A 32 1.028 5.258 -4.613 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.238 7.356 -4.080 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.491 6.508 -4.805 1.00 0.00 N ATOM 0 H HIS A 32 3.071 3.263 -0.545 1.00 0.00 H new ATOM 0 HA HIS A 32 1.320 3.106 -2.898 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.736 4.835 -2.585 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.584 3.939 -4.083 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.675 4.335 -5.049 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.069 8.421 -4.023 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.315 6.745 -5.383 1.00 0.00 H new ATOM 452 N ILE A 33 3.689 1.756 -3.878 1.00 0.00 N ATOM 453 CA ILE A 33 4.474 0.567 -4.174 1.00 0.00 C ATOM 454 C ILE A 33 5.965 0.815 -3.963 1.00 0.00 C ATOM 455 O ILE A 33 6.765 -0.119 -3.942 1.00 0.00 O ATOM 456 CB ILE A 33 4.243 0.094 -5.619 1.00 0.00 C ATOM 457 CG1 ILE A 33 4.130 1.292 -6.566 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.989 -0.758 -5.688 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.387 0.950 -8.019 1.00 0.00 C ATOM 0 H ILE A 33 3.628 2.424 -4.646 1.00 0.00 H new ATOM 0 HA ILE A 33 4.142 -0.209 -3.484 1.00 0.00 H new ATOM 0 HB ILE A 33 5.096 -0.507 -5.933 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.133 1.722 -6.475 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.838 2.059 -6.252 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.831 -1.090 -6.714 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.103 -1.626 -5.039 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.131 -0.170 -5.360 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.289 1.849 -8.627 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.395 0.548 -8.125 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.663 0.206 -8.351 1.00 0.00 H new ATOM 470 N HIS A 34 6.335 2.081 -3.843 1.00 0.00 N ATOM 471 CA HIS A 34 7.737 2.460 -3.678 1.00 0.00 C ATOM 472 C HIS A 34 7.915 3.353 -2.455 1.00 0.00 C ATOM 473 O HIS A 34 9.020 3.807 -2.152 1.00 0.00 O ATOM 474 CB HIS A 34 8.263 3.179 -4.932 1.00 0.00 C ATOM 475 CG HIS A 34 7.220 3.937 -5.705 1.00 0.00 C ATOM 476 ND1 HIS A 34 7.046 3.743 -7.054 1.00 0.00 N ATOM 477 CD2 HIS A 34 6.332 4.870 -5.280 1.00 0.00 C ATOM 478 CE1 HIS A 34 6.068 4.554 -7.416 1.00 0.00 C ATOM 479 NE2 HIS A 34 5.604 5.259 -6.374 1.00 0.00 N ATOM 0 H HIS A 34 5.685 2.867 -3.856 1.00 0.00 H new ATOM 0 HA HIS A 34 8.313 1.546 -3.533 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.050 3.872 -4.634 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.721 2.442 -5.592 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.220 5.237 -4.270 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.690 4.639 -8.424 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.855 5.951 -6.392 1.00 0.00 H new ATOM 487 N CYS A 35 6.817 3.596 -1.753 1.00 0.00 N ATOM 488 CA CYS A 35 6.826 4.442 -0.569 1.00 0.00 C ATOM 489 C CYS A 35 6.827 3.590 0.696 1.00 0.00 C ATOM 490 O CYS A 35 6.468 4.042 1.782 1.00 0.00 O ATOM 491 CB CYS A 35 5.631 5.388 -0.624 1.00 0.00 C ATOM 492 SG CYS A 35 5.432 6.139 -2.270 1.00 0.00 S ATOM 0 H CYS A 35 5.900 3.215 -1.987 1.00 0.00 H new ATOM 0 HA CYS A 35 7.736 5.041 -0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.724 4.843 -0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.756 6.174 0.121 1.00 0.00 H new ATOM 497 N LEU A 36 7.353 2.391 0.544 1.00 0.00 N ATOM 498 CA LEU A 36 7.589 1.492 1.660 1.00 0.00 C ATOM 499 C LEU A 36 9.049 1.057 1.630 1.00 0.00 C ATOM 500 O LEU A 36 9.871 1.704 0.980 1.00 0.00 O ATOM 501 CB LEU A 36 6.672 0.268 1.587 1.00 0.00 C ATOM 502 CG LEU A 36 5.597 0.319 0.506 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.800 -0.797 -0.503 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.220 0.223 1.135 1.00 0.00 C ATOM 0 H LEU A 36 7.631 2.010 -0.360 1.00 0.00 H new ATOM 0 HA LEU A 36 7.369 2.012 2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.287 -0.616 1.422 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.185 0.142 2.554 1.00 0.00 H new ATOM 0 HG LEU A 36 5.676 1.271 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.023 -0.744 -1.266 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.778 -0.690 -0.973 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.745 -1.760 0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.460 0.260 0.354 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.134 -0.717 1.681 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.075 1.056 1.823 1.00 0.00 H new ATOM 516 N ASN A 37 9.363 -0.068 2.250 1.00 0.00 N ATOM 517 CA ASN A 37 10.723 -0.592 2.200 1.00 0.00 C ATOM 518 C ASN A 37 10.987 -1.322 0.874 1.00 0.00 C ATOM 519 O ASN A 37 11.892 -0.937 0.133 1.00 0.00 O ATOM 520 CB ASN A 37 11.012 -1.513 3.393 1.00 0.00 C ATOM 521 CG ASN A 37 12.458 -1.976 3.431 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.383 -1.183 3.245 1.00 0.00 O ATOM 523 ND2 ASN A 37 12.663 -3.262 3.664 1.00 0.00 N ATOM 0 H ASN A 37 8.706 -0.632 2.788 1.00 0.00 H new ATOM 0 HA ASN A 37 11.403 0.258 2.261 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.777 -0.988 4.319 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.356 -2.382 3.344 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.614 -3.629 3.695 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.870 -3.886 3.813 1.00 0.00 H new ATOM 530 N PRO A 38 10.194 -2.359 0.527 1.00 0.00 N ATOM 531 CA PRO A 38 10.378 -3.090 -0.721 1.00 0.00 C ATOM 532 C PRO A 38 9.648 -2.441 -1.899 1.00 0.00 C ATOM 533 O PRO A 38 8.464 -2.119 -1.810 1.00 0.00 O ATOM 534 CB PRO A 38 9.775 -4.455 -0.402 1.00 0.00 C ATOM 535 CG PRO A 38 8.688 -4.174 0.583 1.00 0.00 C ATOM 536 CD PRO A 38 9.062 -2.904 1.308 1.00 0.00 C ATOM 0 HA PRO A 38 11.423 -3.122 -1.030 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.381 -4.932 -1.299 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.522 -5.129 0.016 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.730 -4.060 0.077 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.581 -5.001 1.285 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.227 -2.204 1.341 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.350 -3.105 2.340 1.00 0.00 H new ATOM 544 N PRO A 39 10.354 -2.232 -3.018 1.00 0.00 N ATOM 545 CA PRO A 39 9.781 -1.638 -4.222 1.00 0.00 C ATOM 546 C PRO A 39 8.989 -2.659 -5.036 1.00 0.00 C ATOM 547 O PRO A 39 9.566 -3.588 -5.612 1.00 0.00 O ATOM 548 CB PRO A 39 11.007 -1.157 -5.015 1.00 0.00 C ATOM 549 CG PRO A 39 12.204 -1.476 -4.170 1.00 0.00 C ATOM 550 CD PRO A 39 11.770 -2.537 -3.200 1.00 0.00 C ATOM 0 HA PRO A 39 9.078 -0.839 -3.987 1.00 0.00 H new ATOM 0 HB2 PRO A 39 11.067 -1.659 -5.981 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.946 -0.087 -5.215 1.00 0.00 H new ATOM 0 HG2 PRO A 39 13.031 -1.829 -4.786 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.555 -0.589 -3.643 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.922 -3.540 -3.599 1.00 0.00 H new ATOM 0 HD3 PRO A 39 12.322 -2.481 -2.262 1.00 0.00 H new ATOM 558 N LEU A 40 7.675 -2.501 -5.061 1.00 0.00 N ATOM 559 CA LEU A 40 6.808 -3.421 -5.787 1.00 0.00 C ATOM 560 C LEU A 40 6.444 -2.858 -7.159 1.00 0.00 C ATOM 561 O LEU A 40 6.084 -1.690 -7.286 1.00 0.00 O ATOM 562 CB LEU A 40 5.527 -3.709 -4.994 1.00 0.00 C ATOM 563 CG LEU A 40 5.618 -3.485 -3.483 1.00 0.00 C ATOM 564 CD1 LEU A 40 4.242 -3.171 -2.910 1.00 0.00 C ATOM 565 CD2 LEU A 40 6.214 -4.709 -2.800 1.00 0.00 C ATOM 0 H LEU A 40 7.183 -1.744 -4.587 1.00 0.00 H new ATOM 0 HA LEU A 40 7.357 -4.353 -5.921 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.728 -3.081 -5.388 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.236 -4.744 -5.173 1.00 0.00 H new ATOM 0 HG LEU A 40 6.272 -2.633 -3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.323 -3.014 -1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.849 -2.269 -3.380 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.568 -4.005 -3.105 1.00 0.00 H new ATOM 0 HD21 LEU A 40 6.272 -4.534 -1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.583 -5.577 -2.993 1.00 0.00 H new ATOM 0 HD23 LEU A 40 7.214 -4.894 -3.192 1.00 0.00 H new ATOM 577 N PRO A 41 6.616 -3.659 -8.217 1.00 0.00 N ATOM 578 CA PRO A 41 6.347 -3.230 -9.592 1.00 0.00 C ATOM 579 C PRO A 41 4.853 -3.221 -9.918 1.00 0.00 C ATOM 580 O PRO A 41 4.384 -2.402 -10.708 1.00 0.00 O ATOM 581 CB PRO A 41 7.073 -4.279 -10.452 1.00 0.00 C ATOM 582 CG PRO A 41 7.895 -5.084 -9.501 1.00 0.00 C ATOM 583 CD PRO A 41 7.196 -5.002 -8.177 1.00 0.00 C ATOM 0 HA PRO A 41 6.686 -2.209 -9.767 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.361 -4.909 -10.984 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.701 -3.802 -11.205 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.977 -6.118 -9.835 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.909 -4.690 -9.432 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.432 -5.772 -8.071 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.888 -5.122 -7.343 1.00 0.00 H new ATOM 591 N GLU A 42 4.105 -4.123 -9.292 1.00 0.00 N ATOM 592 CA GLU A 42 2.666 -4.208 -9.511 1.00 0.00 C ATOM 593 C GLU A 42 1.912 -3.554 -8.360 1.00 0.00 C ATOM 594 O GLU A 42 2.280 -3.724 -7.198 1.00 0.00 O ATOM 595 CB GLU A 42 2.219 -5.666 -9.644 1.00 0.00 C ATOM 596 CG GLU A 42 3.061 -6.495 -10.600 1.00 0.00 C ATOM 597 CD GLU A 42 2.831 -7.980 -10.424 1.00 0.00 C ATOM 598 OE1 GLU A 42 3.308 -8.541 -9.417 1.00 0.00 O ATOM 599 OE2 GLU A 42 2.159 -8.593 -11.283 1.00 0.00 O ATOM 0 H GLU A 42 4.472 -4.806 -8.629 1.00 0.00 H new ATOM 0 HA GLU A 42 2.440 -3.682 -10.438 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.244 -6.132 -8.659 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.182 -5.686 -9.980 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.827 -6.212 -11.626 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.116 -6.271 -10.440 1.00 0.00 H new ATOM 606 N ILE A 43 0.851 -2.827 -8.687 1.00 0.00 N ATOM 607 CA ILE A 43 0.031 -2.173 -7.675 1.00 0.00 C ATOM 608 C ILE A 43 -1.147 -3.058 -7.274 1.00 0.00 C ATOM 609 O ILE A 43 -2.060 -3.299 -8.071 1.00 0.00 O ATOM 610 CB ILE A 43 -0.508 -0.800 -8.152 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.031 -0.878 -9.589 1.00 0.00 C ATOM 612 CG2 ILE A 43 0.573 0.263 -8.038 1.00 0.00 C ATOM 613 CD1 ILE A 43 -2.281 -0.056 -9.822 1.00 0.00 C ATOM 0 H ILE A 43 0.538 -2.675 -9.646 1.00 0.00 H new ATOM 0 HA ILE A 43 0.679 -2.007 -6.814 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.341 -0.524 -7.506 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.251 -0.539 -10.270 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.239 -1.919 -9.836 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.178 1.221 -8.377 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.891 0.349 -6.999 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.426 -0.017 -8.656 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -2.595 -0.158 -10.861 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.076 -0.409 -9.166 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.072 0.992 -9.607 1.00 0.00 H new ATOM 624 N PRO A 44 -1.116 -3.608 -6.053 1.00 0.00 N ATOM 625 CA PRO A 44 -2.170 -4.486 -5.548 1.00 0.00 C ATOM 626 C PRO A 44 -3.412 -3.701 -5.129 1.00 0.00 C ATOM 627 O PRO A 44 -3.679 -3.526 -3.939 1.00 0.00 O ATOM 628 CB PRO A 44 -1.530 -5.176 -4.331 1.00 0.00 C ATOM 629 CG PRO A 44 -0.089 -4.773 -4.346 1.00 0.00 C ATOM 630 CD PRO A 44 -0.027 -3.471 -5.085 1.00 0.00 C ATOM 0 HA PRO A 44 -2.512 -5.189 -6.308 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.014 -4.864 -3.405 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.634 -6.259 -4.396 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.295 -4.664 -3.332 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.522 -5.530 -4.838 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.178 -2.619 -4.421 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.936 -3.327 -5.575 1.00 0.00 H new ATOM 638 N ASN A 45 -4.154 -3.218 -6.117 1.00 0.00 N ATOM 639 CA ASN A 45 -5.365 -2.442 -5.871 1.00 0.00 C ATOM 640 C ASN A 45 -6.445 -3.321 -5.252 1.00 0.00 C ATOM 641 O ASN A 45 -6.917 -4.276 -5.874 1.00 0.00 O ATOM 642 CB ASN A 45 -5.872 -1.817 -7.177 1.00 0.00 C ATOM 643 CG ASN A 45 -7.191 -1.079 -7.007 1.00 0.00 C ATOM 644 OD1 ASN A 45 -8.207 -1.464 -7.584 1.00 0.00 O ATOM 645 ND2 ASN A 45 -7.182 -0.003 -6.237 1.00 0.00 N ATOM 0 H ASN A 45 -3.937 -3.351 -7.105 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.126 -1.642 -5.171 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.121 -1.125 -7.558 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.993 -2.600 -7.925 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.037 0.538 -6.106 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.320 0.286 -5.774 1.00 0.00 H new ATOM 652 N GLY A 46 -6.769 -3.044 -3.999 1.00 0.00 N ATOM 653 CA GLY A 46 -7.730 -3.851 -3.281 1.00 0.00 C ATOM 654 C GLY A 46 -7.318 -4.064 -1.840 1.00 0.00 C ATOM 655 O GLY A 46 -6.687 -3.191 -1.239 1.00 0.00 O ATOM 0 H GLY A 46 -6.380 -2.268 -3.464 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.707 -3.368 -3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.836 -4.817 -3.776 1.00 0.00 H new ATOM 659 N GLU A 47 -7.638 -5.234 -1.299 1.00 0.00 N ATOM 660 CA GLU A 47 -7.269 -5.577 0.071 1.00 0.00 C ATOM 661 C GLU A 47 -5.797 -5.960 0.152 1.00 0.00 C ATOM 662 O GLU A 47 -5.448 -7.143 0.132 1.00 0.00 O ATOM 663 CB GLU A 47 -8.130 -6.733 0.580 1.00 0.00 C ATOM 664 CG GLU A 47 -9.431 -6.296 1.223 1.00 0.00 C ATOM 665 CD GLU A 47 -10.391 -7.451 1.405 1.00 0.00 C ATOM 666 OE1 GLU A 47 -10.865 -8.001 0.390 1.00 0.00 O ATOM 667 OE2 GLU A 47 -10.672 -7.823 2.563 1.00 0.00 O ATOM 0 H GLU A 47 -8.154 -5.964 -1.790 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.439 -4.701 0.697 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.354 -7.400 -0.253 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.555 -7.310 1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.222 -5.843 2.192 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.900 -5.529 0.607 1.00 0.00 H new ATOM 674 N TRP A 48 -4.940 -4.964 0.272 1.00 0.00 N ATOM 675 CA TRP A 48 -3.515 -5.197 0.379 1.00 0.00 C ATOM 676 C TRP A 48 -3.058 -4.844 1.790 1.00 0.00 C ATOM 677 O TRP A 48 -3.698 -4.041 2.469 1.00 0.00 O ATOM 678 CB TRP A 48 -2.781 -4.370 -0.690 1.00 0.00 C ATOM 679 CG TRP A 48 -1.318 -4.171 -0.430 1.00 0.00 C ATOM 680 CD1 TRP A 48 -0.287 -4.955 -0.859 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.730 -3.108 0.317 1.00 0.00 C ATOM 682 NE1 TRP A 48 0.907 -4.446 -0.411 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.660 -3.313 0.318 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.251 -2.011 0.995 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.536 -2.451 0.969 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.389 -1.156 1.638 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.995 -1.380 1.626 1.00 0.00 C ATOM 0 H TRP A 48 -5.209 -3.981 0.298 1.00 0.00 H new ATOM 0 HA TRP A 48 -3.281 -6.247 0.202 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.901 -4.860 -1.656 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.259 -3.393 -0.767 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.394 -5.845 -1.462 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.828 -4.846 -0.592 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.316 -1.834 1.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.603 -2.621 0.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -0.784 -0.298 2.161 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.647 -0.693 2.146 1.00 0.00 H new ATOM 698 N LEU A 49 -2.011 -5.502 2.257 1.00 0.00 N ATOM 699 CA LEU A 49 -1.504 -5.283 3.604 1.00 0.00 C ATOM 700 C LEU A 49 -0.009 -5.025 3.547 1.00 0.00 C ATOM 701 O LEU A 49 0.640 -5.406 2.573 1.00 0.00 O ATOM 702 CB LEU A 49 -1.792 -6.505 4.486 1.00 0.00 C ATOM 703 CG LEU A 49 -3.270 -6.740 4.818 1.00 0.00 C ATOM 704 CD1 LEU A 49 -3.944 -7.587 3.751 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.411 -7.405 6.172 1.00 0.00 C ATOM 0 H LEU A 49 -1.491 -6.197 1.721 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.004 -4.417 4.037 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.403 -7.393 3.987 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.240 -6.397 5.420 1.00 0.00 H new ATOM 0 HG LEU A 49 -3.763 -5.768 4.847 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.991 -7.737 4.013 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.880 -7.079 2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.445 -8.554 3.684 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.467 -7.564 6.391 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -2.894 -8.365 6.162 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -2.974 -6.765 6.939 1.00 0.00 H new ATOM 717 N CYS A 50 0.531 -4.383 4.578 1.00 0.00 N ATOM 718 CA CYS A 50 1.958 -4.082 4.638 1.00 0.00 C ATOM 719 C CYS A 50 2.791 -5.331 4.380 1.00 0.00 C ATOM 720 O CYS A 50 2.382 -6.436 4.729 1.00 0.00 O ATOM 721 CB CYS A 50 2.341 -3.521 6.014 1.00 0.00 C ATOM 722 SG CYS A 50 1.438 -2.021 6.504 1.00 0.00 S ATOM 0 H CYS A 50 -0.000 -4.060 5.387 1.00 0.00 H new ATOM 0 HA CYS A 50 2.162 -3.339 3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.171 -4.292 6.765 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.409 -3.303 6.017 1.00 0.00 H new ATOM 727 N PRO A 51 4.021 -5.160 3.880 1.00 0.00 N ATOM 728 CA PRO A 51 4.955 -6.272 3.706 1.00 0.00 C ATOM 729 C PRO A 51 5.314 -6.910 5.048 1.00 0.00 C ATOM 730 O PRO A 51 5.827 -8.029 5.105 1.00 0.00 O ATOM 731 CB PRO A 51 6.186 -5.621 3.069 1.00 0.00 C ATOM 732 CG PRO A 51 6.085 -4.176 3.418 1.00 0.00 C ATOM 733 CD PRO A 51 4.619 -3.867 3.499 1.00 0.00 C ATOM 0 HA PRO A 51 4.537 -7.075 3.099 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.107 -6.057 3.456 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.194 -5.766 1.989 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.580 -3.969 4.367 1.00 0.00 H new ATOM 0 HG3 PRO A 51 6.572 -3.558 2.664 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.411 -3.094 4.239 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.230 -3.509 2.546 1.00 0.00 H new ATOM 741 N ARG A 52 4.952 -6.216 6.127 1.00 0.00 N ATOM 742 CA ARG A 52 5.141 -6.728 7.480 1.00 0.00 C ATOM 743 C ARG A 52 3.819 -7.241 8.053 1.00 0.00 C ATOM 744 O ARG A 52 3.802 -8.193 8.830 1.00 0.00 O ATOM 745 CB ARG A 52 5.728 -5.648 8.400 1.00 0.00 C ATOM 746 CG ARG A 52 5.584 -4.232 7.865 1.00 0.00 C ATOM 747 CD ARG A 52 5.796 -3.198 8.956 1.00 0.00 C ATOM 748 NE ARG A 52 4.623 -2.344 9.134 1.00 0.00 N ATOM 749 CZ ARG A 52 3.925 -2.256 10.267 1.00 0.00 C ATOM 750 NH1 ARG A 52 4.304 -2.939 11.341 1.00 0.00 N ATOM 751 NH2 ARG A 52 2.855 -1.471 10.328 1.00 0.00 N ATOM 0 H ARG A 52 4.523 -5.291 6.087 1.00 0.00 H new ATOM 0 HA ARG A 52 5.846 -7.557 7.426 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.239 -5.709 9.372 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.785 -5.858 8.561 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.305 -4.070 7.064 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.592 -4.106 7.431 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.023 -3.703 9.895 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.660 -2.581 8.708 1.00 0.00 H new ATOM 0 HE ARG A 52 4.319 -1.779 8.341 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.132 -3.534 11.301 1.00 0.00 H new ATOM 0 HH12 ARG A 52 3.767 -2.869 12.206 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.568 -0.936 9.509 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.321 -1.403 11.194 1.00 0.00 H new ATOM 765 N CYS A 53 2.710 -6.637 7.633 1.00 0.00 N ATOM 766 CA CYS A 53 1.388 -7.066 8.073 1.00 0.00 C ATOM 767 C CYS A 53 0.992 -8.366 7.384 1.00 0.00 C ATOM 768 O CYS A 53 0.482 -9.295 8.018 1.00 0.00 O ATOM 769 CB CYS A 53 0.356 -5.973 7.781 1.00 0.00 C ATOM 770 SG CYS A 53 0.405 -4.604 8.979 1.00 0.00 S ATOM 0 H CYS A 53 2.702 -5.848 6.987 1.00 0.00 H new ATOM 0 HA CYS A 53 1.419 -7.242 9.148 1.00 0.00 H new ATOM 0 HB2 CYS A 53 0.528 -5.578 6.780 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.641 -6.414 7.783 1.00 0.00 H new ATOM 775 N THR A 54 1.280 -8.435 6.099 1.00 0.00 N ATOM 776 CA THR A 54 1.015 -9.617 5.311 1.00 0.00 C ATOM 777 C THR A 54 1.978 -10.741 5.699 1.00 0.00 C ATOM 778 O THR A 54 3.194 -10.537 5.788 1.00 0.00 O ATOM 779 CB THR A 54 1.114 -9.290 3.798 1.00 0.00 C ATOM 780 OG1 THR A 54 -0.199 -9.220 3.229 1.00 0.00 O ATOM 781 CG2 THR A 54 1.937 -10.316 3.029 1.00 0.00 C ATOM 0 H THR A 54 1.705 -7.671 5.574 1.00 0.00 H new ATOM 0 HA THR A 54 -0.000 -9.958 5.515 1.00 0.00 H new ATOM 0 HB THR A 54 1.621 -8.329 3.713 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.165 -8.715 2.390 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.973 -10.038 1.976 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.950 -10.346 3.431 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.478 -11.300 3.129 1.00 0.00 H new ATOM 789 N CYS A 55 1.418 -11.902 6.005 1.00 0.00 N ATOM 790 CA CYS A 55 2.205 -13.051 6.419 1.00 0.00 C ATOM 791 C CYS A 55 1.763 -14.283 5.634 1.00 0.00 C ATOM 792 O CYS A 55 0.638 -14.328 5.138 1.00 0.00 O ATOM 793 CB CYS A 55 2.048 -13.291 7.923 1.00 0.00 C ATOM 794 SG CYS A 55 2.081 -11.787 8.927 1.00 0.00 S ATOM 0 H CYS A 55 0.413 -12.072 5.973 1.00 0.00 H new ATOM 0 HA CYS A 55 3.257 -12.856 6.213 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.106 -13.810 8.099 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.845 -13.954 8.258 1.00 0.00 H new ATOM 0 HG CYS A 55 1.349 -10.873 8.363 1.00 0.00 H new ATOM 800 N PRO A 56 2.668 -15.257 5.437 1.00 0.00 N ATOM 801 CA PRO A 56 2.398 -16.449 4.617 1.00 0.00 C ATOM 802 C PRO A 56 1.129 -17.197 5.029 1.00 0.00 C ATOM 803 O PRO A 56 0.381 -17.679 4.178 1.00 0.00 O ATOM 804 CB PRO A 56 3.627 -17.324 4.863 1.00 0.00 C ATOM 805 CG PRO A 56 4.717 -16.361 5.178 1.00 0.00 C ATOM 806 CD PRO A 56 4.065 -15.229 5.919 1.00 0.00 C ATOM 0 HA PRO A 56 2.231 -16.183 3.573 1.00 0.00 H new ATOM 0 HB2 PRO A 56 3.461 -18.018 5.687 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.869 -17.923 3.985 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.490 -16.831 5.785 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.199 -16.005 4.267 1.00 0.00 H new ATOM 0 HD2 PRO A 56 4.120 -15.372 6.998 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.546 -14.276 5.699 1.00 0.00 H new ATOM 814 N ALA A 57 0.908 -17.319 6.333 1.00 0.00 N ATOM 815 CA ALA A 57 -0.225 -18.084 6.847 1.00 0.00 C ATOM 816 C ALA A 57 -1.553 -17.351 6.666 1.00 0.00 C ATOM 817 O ALA A 57 -2.614 -17.907 6.947 1.00 0.00 O ATOM 818 CB ALA A 57 -0.012 -18.430 8.313 1.00 0.00 C ATOM 0 H ALA A 57 1.496 -16.900 7.053 1.00 0.00 H new ATOM 0 HA ALA A 57 -0.280 -19.003 6.263 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.866 -19.000 8.680 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.895 -19.026 8.418 1.00 0.00 H new ATOM 0 HB3 ALA A 57 0.088 -17.512 8.893 1.00 0.00 H new ATOM 824 N LEU A 58 -1.504 -16.122 6.169 1.00 0.00 N ATOM 825 CA LEU A 58 -2.719 -15.354 5.929 1.00 0.00 C ATOM 826 C LEU A 58 -2.694 -14.726 4.540 1.00 0.00 C ATOM 827 O LEU A 58 -3.364 -13.727 4.284 1.00 0.00 O ATOM 828 CB LEU A 58 -2.905 -14.269 7.001 1.00 0.00 C ATOM 829 CG LEU A 58 -1.621 -13.609 7.506 1.00 0.00 C ATOM 830 CD1 LEU A 58 -1.772 -12.095 7.526 1.00 0.00 C ATOM 831 CD2 LEU A 58 -1.265 -14.130 8.893 1.00 0.00 C ATOM 0 H LEU A 58 -0.640 -15.637 5.925 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.565 -16.039 5.986 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.556 -13.493 6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.424 -14.710 7.852 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.810 -13.864 6.824 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.849 -11.642 7.888 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -1.981 -11.737 6.518 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.594 -11.820 8.186 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.349 -13.650 9.238 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.076 -13.904 9.586 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.115 -15.209 8.849 1.00 0.00 H new ATOM 843 N LYS A 59 -1.947 -15.341 3.631 1.00 0.00 N ATOM 844 CA LYS A 59 -1.857 -14.845 2.265 1.00 0.00 C ATOM 845 C LYS A 59 -2.542 -15.806 1.298 1.00 0.00 C ATOM 846 O LYS A 59 -2.071 -16.029 0.179 1.00 0.00 O ATOM 847 CB LYS A 59 -0.395 -14.642 1.868 1.00 0.00 C ATOM 848 CG LYS A 59 -0.019 -13.183 1.663 1.00 0.00 C ATOM 849 CD LYS A 59 -0.654 -12.609 0.406 1.00 0.00 C ATOM 850 CE LYS A 59 -1.041 -11.151 0.593 1.00 0.00 C ATOM 851 NZ LYS A 59 -1.281 -10.465 -0.705 1.00 0.00 N ATOM 0 H LYS A 59 -1.397 -16.180 3.815 1.00 0.00 H new ATOM 0 HA LYS A 59 -2.368 -13.884 2.214 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.245 -15.069 2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.197 -15.193 0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -0.335 -12.601 2.529 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.065 -13.093 1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.043 -12.698 -0.428 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -1.538 -13.191 0.146 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -1.940 -11.091 1.206 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -0.250 -10.633 1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -1.542 -9.474 -0.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -0.416 -10.499 -1.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -2.053 -10.942 -1.212 1.00 0.00 H new ATOM 865 N GLY A 60 -3.669 -16.345 1.731 1.00 0.00 N ATOM 866 CA GLY A 60 -4.433 -17.248 0.901 1.00 0.00 C ATOM 867 C GLY A 60 -5.922 -17.086 1.109 1.00 0.00 C ATOM 868 O GLY A 60 -6.386 -16.015 1.504 1.00 0.00 O ATOM 0 H GLY A 60 -4.071 -16.171 2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -4.192 -17.069 -0.147 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -4.146 -18.276 1.123 1.00 0.00 H new ATOM 872 N LYS A 61 -6.669 -18.151 0.878 1.00 0.00 N ATOM 873 CA LYS A 61 -8.109 -18.130 1.065 1.00 0.00 C ATOM 874 C LYS A 61 -8.493 -18.981 2.268 1.00 0.00 C ATOM 875 O LYS A 61 -9.661 -19.413 2.349 1.00 0.00 O ATOM 876 CB LYS A 61 -8.819 -18.642 -0.192 1.00 0.00 C ATOM 877 CG LYS A 61 -8.598 -17.775 -1.422 1.00 0.00 C ATOM 878 CD LYS A 61 -9.186 -16.386 -1.240 1.00 0.00 C ATOM 879 CE LYS A 61 -9.781 -15.856 -2.535 1.00 0.00 C ATOM 880 NZ LYS A 61 -9.060 -14.652 -3.026 1.00 0.00 N ATOM 881 OXT LYS A 61 -7.623 -19.223 3.130 1.00 0.00 O ATOM 0 H LYS A 61 -6.299 -19.046 0.559 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.422 -17.102 1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.473 -19.653 -0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -9.889 -18.706 0.008 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.530 -17.695 -1.624 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.052 -18.252 -2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.957 -16.415 -0.470 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.410 -15.705 -0.890 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.746 -16.635 -3.296 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.831 -15.611 -2.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.497 -14.322 -3.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.115 -13.899 -2.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.063 -14.891 -3.201 1.00 0.00 H new TER 895 LYS A 61 HETATM 896 ZN ZN A 62 -0.199 -2.675 7.921 1.00 0.00 ZN HETATM 897 ZN ZN A 63 3.595 7.513 -2.247 1.00 0.00 ZN