USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 411 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 CYS SG : rot 93:sc= 0.657 USER MOD Set 1.2: A 31 HIS : no HD1:sc= -5.4! C(o=-11!,f=-14!) USER MOD Set 1.3: A 48 CYS SG : rot 132:sc= -2.18 USER MOD Set 1.4: A 51 CYS SG : rot -134:sc= -3.77! USER MOD Set 2.1: A 13 CYS SG : rot 173:sc= -1.22 USER MOD Set 2.2: A 16 CYS SG : rot -50:sc= 0.693 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -1.02 K(o=-2.6,f=-8.8!) USER MOD Set 2.4: A 37 CYS SG : rot 132:sc= -1.03 USER MOD Set 3.1: A 9 MET CE :methyl -158:sc= -4.28! (180deg=-6.66!) USER MOD Set 3.2: A 20 MET CE :methyl -141:sc= -6.82! (180deg=-10.8!) USER MOD Single : A 1 ALA N :NH3+ -92:sc= 1.28 (180deg=0.0622) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.642 USER MOD Single : A 7 GLN : amide:sc= -0.169 K(o=-0.17,f=-0.71) USER MOD Single : A 11 ASN : amide:sc= -1.53! C(o=-1.5!,f=-3.9!) USER MOD Single : A 22 THR OG1 : rot 180:sc= -1.7! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0313 X(o=-0.031,f=-0.27) USER MOD Single : A 35 THR OG1 : rot 180:sc=0.000313 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.427 X(o=-0.43,f=-0.11) USER MOD Single : A 45 GLN : amide:sc= -0.0577 X(o=-0.058,f=0.022) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -127:sc=-0.00658 (180deg=-0.361) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.228 -4.439 -0.230 1.00 0.00 N ATOM 2 CA ALA A 1 -5.862 -3.510 -1.156 1.00 0.00 C ATOM 3 C ALA A 1 -7.234 -4.015 -1.588 1.00 0.00 C ATOM 4 O ALA A 1 -7.455 -5.222 -1.705 1.00 0.00 O ATOM 5 CB ALA A 1 -4.974 -3.287 -2.371 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.461 -4.169 0.747 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.573 -5.403 -0.414 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.197 -4.410 -0.361 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.999 -2.560 -0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.460 -2.591 -3.054 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.017 -2.873 -2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.807 -4.237 -2.879 1.00 0.00 H new ATOM 11 N THR A 2 -8.155 -3.087 -1.823 1.00 0.00 N ATOM 12 CA THR A 2 -9.507 -3.438 -2.240 1.00 0.00 C ATOM 13 C THR A 2 -9.580 -3.649 -3.748 1.00 0.00 C ATOM 14 O THR A 2 -8.715 -3.206 -4.503 1.00 0.00 O ATOM 15 CB THR A 2 -10.521 -2.351 -1.836 1.00 0.00 C ATOM 16 OG1 THR A 2 -10.958 -1.635 -2.996 1.00 0.00 O ATOM 17 CG2 THR A 2 -9.906 -1.382 -0.838 1.00 0.00 C ATOM 0 H THR A 2 -7.989 -2.085 -1.732 1.00 0.00 H new ATOM 0 HA THR A 2 -9.762 -4.368 -1.732 1.00 0.00 H new ATOM 0 HB THR A 2 -11.375 -2.838 -1.366 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.604 -0.947 -2.732 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.640 -0.623 -0.567 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.600 -1.926 0.056 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.036 -0.901 -1.286 1.00 0.00 H new ATOM 25 N PRO A 3 -10.635 -4.342 -4.200 1.00 0.00 N ATOM 26 CA PRO A 3 -10.847 -4.626 -5.622 1.00 0.00 C ATOM 27 C PRO A 3 -11.204 -3.375 -6.416 1.00 0.00 C ATOM 28 O PRO A 3 -10.950 -3.299 -7.618 1.00 0.00 O ATOM 29 CB PRO A 3 -12.019 -5.610 -5.616 1.00 0.00 C ATOM 30 CG PRO A 3 -12.752 -5.321 -4.351 1.00 0.00 C ATOM 31 CD PRO A 3 -11.705 -4.901 -3.355 1.00 0.00 C ATOM 0 HA PRO A 3 -9.948 -5.017 -6.098 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.660 -5.467 -6.486 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.669 -6.642 -5.644 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.490 -4.532 -4.498 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.292 -6.201 -4.002 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.091 -4.161 -2.654 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.351 -5.746 -2.764 1.00 0.00 H new ATOM 39 N GLU A 4 -11.796 -2.398 -5.737 1.00 0.00 N ATOM 40 CA GLU A 4 -12.188 -1.149 -6.382 1.00 0.00 C ATOM 41 C GLU A 4 -10.993 -0.211 -6.523 1.00 0.00 C ATOM 42 O GLU A 4 -10.768 0.368 -7.585 1.00 0.00 O ATOM 43 CB GLU A 4 -13.298 -0.463 -5.582 1.00 0.00 C ATOM 44 CG GLU A 4 -14.484 -0.037 -6.429 1.00 0.00 C ATOM 45 CD GLU A 4 -15.677 -0.959 -6.268 1.00 0.00 C ATOM 46 OE1 GLU A 4 -16.654 -0.553 -5.606 1.00 0.00 O ATOM 47 OE2 GLU A 4 -15.635 -2.085 -6.806 1.00 0.00 O ATOM 0 H GLU A 4 -12.015 -2.446 -4.742 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.561 -1.386 -7.378 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.644 -1.141 -4.802 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.886 0.414 -5.082 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.774 0.978 -6.157 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.187 -0.013 -7.477 1.00 0.00 H new ATOM 54 N GLU A 5 -10.231 -0.066 -5.443 1.00 0.00 N ATOM 55 CA GLU A 5 -9.061 0.803 -5.447 1.00 0.00 C ATOM 56 C GLU A 5 -7.949 0.217 -6.314 1.00 0.00 C ATOM 57 O GLU A 5 -7.145 0.949 -6.892 1.00 0.00 O ATOM 58 CB GLU A 5 -8.550 1.015 -4.020 1.00 0.00 C ATOM 59 CG GLU A 5 -9.609 1.545 -3.068 1.00 0.00 C ATOM 60 CD GLU A 5 -9.724 3.057 -3.107 1.00 0.00 C ATOM 61 OE1 GLU A 5 -10.462 3.617 -2.269 1.00 0.00 O ATOM 62 OE2 GLU A 5 -9.079 3.679 -3.976 1.00 0.00 O ATOM 0 H GLU A 5 -10.403 -0.539 -4.556 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.357 1.764 -5.867 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.168 0.069 -3.635 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.712 1.712 -4.043 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.573 1.104 -3.321 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.371 1.228 -2.053 1.00 0.00 H new ATOM 69 N LEU A 6 -7.912 -1.108 -6.400 1.00 0.00 N ATOM 70 CA LEU A 6 -6.901 -1.795 -7.195 1.00 0.00 C ATOM 71 C LEU A 6 -7.173 -1.626 -8.687 1.00 0.00 C ATOM 72 O LEU A 6 -6.362 -1.054 -9.414 1.00 0.00 O ATOM 73 CB LEU A 6 -6.865 -3.282 -6.838 1.00 0.00 C ATOM 74 CG LEU A 6 -5.858 -3.689 -5.762 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.173 -5.080 -5.233 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.440 -3.634 -6.310 1.00 0.00 C ATOM 0 H LEU A 6 -8.571 -1.728 -5.929 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.933 -1.349 -6.968 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.860 -3.580 -6.508 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.647 -3.848 -7.744 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.935 -2.983 -4.935 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.445 -5.352 -4.468 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.174 -5.087 -4.801 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.126 -5.799 -6.051 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.737 -3.927 -5.530 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.350 -4.317 -7.155 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.216 -2.619 -6.638 1.00 0.00 H new ATOM 88 N GLN A 7 -8.321 -2.125 -9.134 1.00 0.00 N ATOM 89 CA GLN A 7 -8.701 -2.027 -10.538 1.00 0.00 C ATOM 90 C GLN A 7 -8.919 -0.573 -10.943 1.00 0.00 C ATOM 91 O GLN A 7 -9.096 -0.266 -12.122 1.00 0.00 O ATOM 92 CB GLN A 7 -9.970 -2.839 -10.803 1.00 0.00 C ATOM 93 CG GLN A 7 -9.836 -3.821 -11.954 1.00 0.00 C ATOM 94 CD GLN A 7 -9.432 -3.148 -13.252 1.00 0.00 C ATOM 95 OE1 GLN A 7 -10.087 -2.211 -13.708 1.00 0.00 O ATOM 96 NE2 GLN A 7 -8.348 -3.623 -13.853 1.00 0.00 N ATOM 0 H GLN A 7 -9.004 -2.601 -8.544 1.00 0.00 H new ATOM 0 HA GLN A 7 -7.887 -2.434 -11.138 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.236 -3.386 -9.899 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.791 -2.154 -11.015 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.096 -4.578 -11.696 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.785 -4.338 -12.097 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.835 -4.402 -13.439 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.028 -3.209 -14.729 1.00 0.00 H new ATOM 105 N ALA A 8 -8.906 0.318 -9.957 1.00 0.00 N ATOM 106 CA ALA A 8 -9.101 1.740 -10.211 1.00 0.00 C ATOM 107 C ALA A 8 -7.766 2.455 -10.392 1.00 0.00 C ATOM 108 O ALA A 8 -7.691 3.680 -10.310 1.00 0.00 O ATOM 109 CB ALA A 8 -9.892 2.376 -9.078 1.00 0.00 C ATOM 0 H ALA A 8 -8.763 0.080 -8.976 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.667 1.843 -11.137 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.030 3.438 -9.282 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.866 1.893 -8.998 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.348 2.254 -8.141 1.00 0.00 H new ATOM 115 N MET A 9 -6.714 1.679 -10.638 1.00 0.00 N ATOM 116 CA MET A 9 -5.382 2.239 -10.830 1.00 0.00 C ATOM 117 C MET A 9 -4.489 1.267 -11.596 1.00 0.00 C ATOM 118 O MET A 9 -3.274 1.239 -11.401 1.00 0.00 O ATOM 119 CB MET A 9 -4.746 2.576 -9.480 1.00 0.00 C ATOM 120 CG MET A 9 -4.379 1.351 -8.658 1.00 0.00 C ATOM 121 SD MET A 9 -2.661 1.373 -8.109 1.00 0.00 S ATOM 122 CE MET A 9 -1.888 0.374 -9.378 1.00 0.00 C ATOM 0 H MET A 9 -6.759 0.662 -10.709 1.00 0.00 H new ATOM 0 HA MET A 9 -5.481 3.153 -11.415 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.849 3.172 -9.649 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.437 3.195 -8.907 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.034 1.292 -7.788 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.555 0.454 -9.251 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.949 -0.031 -9.000 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.553 -0.445 -9.651 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.691 0.989 -10.256 1.00 0.00 H new ATOM 132 N ASP A 10 -5.100 0.470 -12.466 1.00 0.00 N ATOM 133 CA ASP A 10 -4.361 -0.503 -13.262 1.00 0.00 C ATOM 134 C ASP A 10 -4.120 -1.783 -12.468 1.00 0.00 C ATOM 135 O ASP A 10 -3.840 -2.836 -13.040 1.00 0.00 O ATOM 136 CB ASP A 10 -3.025 0.088 -13.717 1.00 0.00 C ATOM 137 CG ASP A 10 -2.578 -0.459 -15.058 1.00 0.00 C ATOM 138 OD1 ASP A 10 -3.111 -1.507 -15.480 1.00 0.00 O ATOM 139 OD2 ASP A 10 -1.694 0.161 -15.686 1.00 0.00 O ATOM 0 H ASP A 10 -6.105 0.479 -12.638 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.959 -0.748 -14.140 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.114 1.172 -13.781 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.262 -0.126 -12.968 1.00 0.00 H new ATOM 144 N ASN A 11 -4.232 -1.685 -11.148 1.00 0.00 N ATOM 145 CA ASN A 11 -4.024 -2.834 -10.275 1.00 0.00 C ATOM 146 C ASN A 11 -2.857 -3.687 -10.765 1.00 0.00 C ATOM 147 O ASN A 11 -2.870 -4.910 -10.633 1.00 0.00 O ATOM 148 CB ASN A 11 -5.296 -3.683 -10.205 1.00 0.00 C ATOM 149 CG ASN A 11 -5.333 -4.758 -11.273 1.00 0.00 C ATOM 150 OD1 ASN A 11 -5.596 -4.477 -12.443 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.070 -5.997 -10.876 1.00 0.00 N ATOM 0 H ASN A 11 -4.466 -0.821 -10.659 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.786 -2.463 -9.278 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.365 -4.149 -9.222 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.167 -3.037 -10.313 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.081 -6.762 -11.551 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.857 -6.184 -9.896 1.00 0.00 H new ATOM 158 N VAL A 12 -1.849 -3.030 -11.332 1.00 0.00 N ATOM 159 CA VAL A 12 -0.673 -3.726 -11.840 1.00 0.00 C ATOM 160 C VAL A 12 0.594 -3.244 -11.144 1.00 0.00 C ATOM 161 O VAL A 12 0.913 -2.054 -11.165 1.00 0.00 O ATOM 162 CB VAL A 12 -0.519 -3.530 -13.360 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.936 -3.693 -13.773 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.410 -4.504 -14.116 1.00 0.00 C ATOM 0 H VAL A 12 -1.824 -2.017 -11.451 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.817 -4.786 -11.631 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.833 -2.517 -13.613 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.027 -3.551 -14.850 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.546 -2.952 -13.257 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.279 -4.693 -13.508 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.288 -4.351 -15.188 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.130 -5.526 -13.861 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.451 -4.333 -13.841 1.00 0.00 H new ATOM 174 N CYS A 13 1.316 -4.174 -10.529 1.00 0.00 N ATOM 175 CA CYS A 13 2.550 -3.846 -9.826 1.00 0.00 C ATOM 176 C CYS A 13 3.611 -3.339 -10.799 1.00 0.00 C ATOM 177 O CYS A 13 4.068 -4.075 -11.674 1.00 0.00 O ATOM 178 CB CYS A 13 3.075 -5.070 -9.074 1.00 0.00 C ATOM 179 SG CYS A 13 4.678 -4.806 -8.249 1.00 0.00 S ATOM 0 H CYS A 13 1.067 -5.163 -10.503 1.00 0.00 H new ATOM 0 HA CYS A 13 2.331 -3.055 -9.109 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.339 -5.367 -8.327 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.171 -5.900 -9.774 1.00 0.00 H new ATOM 0 HG CYS A 13 4.965 -5.841 -7.517 1.00 0.00 H new ATOM 184 N ILE A 14 3.998 -2.077 -10.639 1.00 0.00 N ATOM 185 CA ILE A 14 5.006 -1.473 -11.501 1.00 0.00 C ATOM 186 C ILE A 14 6.361 -2.146 -11.317 1.00 0.00 C ATOM 187 O ILE A 14 7.037 -2.480 -12.291 1.00 0.00 O ATOM 188 CB ILE A 14 5.152 0.035 -11.224 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.663 0.757 -12.473 1.00 0.00 C ATOM 190 CG2 ILE A 14 6.089 0.269 -10.049 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.901 0.126 -13.071 1.00 0.00 C ATOM 0 H ILE A 14 3.629 -1.454 -9.921 1.00 0.00 H new ATOM 0 HA ILE A 14 4.670 -1.615 -12.528 1.00 0.00 H new ATOM 0 HB ILE A 14 4.173 0.440 -10.968 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.873 0.771 -13.224 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.880 1.795 -12.220 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.182 1.339 -9.865 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.687 -0.218 -9.161 1.00 0.00 H new ATOM 0 HG23 ILE A 14 7.070 -0.147 -10.278 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.207 0.689 -13.953 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.706 0.137 -12.336 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.683 -0.903 -13.356 1.00 0.00 H new ATOM 203 N ILE A 15 6.753 -2.345 -10.063 1.00 0.00 N ATOM 204 CA ILE A 15 8.026 -2.980 -9.752 1.00 0.00 C ATOM 205 C ILE A 15 8.359 -4.070 -10.764 1.00 0.00 C ATOM 206 O ILE A 15 9.437 -4.074 -11.359 1.00 0.00 O ATOM 207 CB ILE A 15 8.020 -3.593 -8.339 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.759 -2.510 -7.291 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.338 -4.300 -8.061 1.00 0.00 C ATOM 210 CD1 ILE A 15 7.056 -3.022 -6.053 1.00 0.00 C ATOM 0 H ILE A 15 6.206 -2.075 -9.246 1.00 0.00 H new ATOM 0 HA ILE A 15 8.786 -2.200 -9.798 1.00 0.00 H new ATOM 0 HB ILE A 15 7.218 -4.329 -8.282 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.709 -2.061 -7.000 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.157 -1.720 -7.740 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.317 -4.728 -7.059 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.485 -5.095 -8.792 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.157 -3.584 -8.133 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.904 -2.199 -5.354 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.091 -3.445 -6.331 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.666 -3.792 -5.580 1.00 0.00 H new ATOM 222 N CYS A 16 7.424 -4.995 -10.958 1.00 0.00 N ATOM 223 CA CYS A 16 7.616 -6.091 -11.901 1.00 0.00 C ATOM 224 C CYS A 16 6.714 -5.924 -13.119 1.00 0.00 C ATOM 225 O CYS A 16 6.779 -6.709 -14.066 1.00 0.00 O ATOM 226 CB CYS A 16 7.330 -7.431 -11.221 1.00 0.00 C ATOM 227 SG CYS A 16 5.676 -7.544 -10.464 1.00 0.00 S ATOM 0 H CYS A 16 6.526 -5.007 -10.475 1.00 0.00 H new ATOM 0 HA CYS A 16 8.654 -6.074 -12.234 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.437 -8.229 -11.956 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.082 -7.604 -10.451 1.00 0.00 H new ATOM 0 HG CYS A 16 5.472 -6.505 -9.709 1.00 0.00 H new ATOM 232 N ARG A 17 5.872 -4.896 -13.090 1.00 0.00 N ATOM 233 CA ARG A 17 4.955 -4.626 -14.191 1.00 0.00 C ATOM 234 C ARG A 17 4.209 -5.892 -14.601 1.00 0.00 C ATOM 235 O ARG A 17 4.347 -6.369 -15.726 1.00 0.00 O ATOM 236 CB ARG A 17 5.719 -4.061 -15.390 1.00 0.00 C ATOM 237 CG ARG A 17 6.079 -2.592 -15.246 1.00 0.00 C ATOM 238 CD ARG A 17 5.987 -1.862 -16.577 1.00 0.00 C ATOM 239 NE ARG A 17 7.035 -2.278 -17.503 1.00 0.00 N ATOM 240 CZ ARG A 17 7.422 -1.555 -18.548 1.00 0.00 C ATOM 241 NH1 ARG A 17 6.851 -0.384 -18.797 1.00 0.00 N ATOM 242 NH2 ARG A 17 8.384 -2.002 -19.346 1.00 0.00 N ATOM 0 H ARG A 17 5.806 -4.236 -12.315 1.00 0.00 H new ATOM 0 HA ARG A 17 4.226 -3.890 -13.852 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.633 -4.638 -15.532 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.116 -4.192 -16.289 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.410 -2.122 -14.525 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.090 -2.501 -14.849 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.012 -2.049 -17.026 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.059 -0.788 -16.407 1.00 0.00 H new ATOM 0 HE ARG A 17 7.496 -3.173 -17.339 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.113 -0.036 -18.185 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.150 0.169 -19.600 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.827 -2.901 -19.157 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.681 -1.446 -20.148 1.00 0.00 H new ATOM 256 N GLU A 18 3.418 -6.431 -13.677 1.00 0.00 N ATOM 257 CA GLU A 18 2.651 -7.642 -13.942 1.00 0.00 C ATOM 258 C GLU A 18 1.176 -7.437 -13.610 1.00 0.00 C ATOM 259 O GLU A 18 0.410 -6.935 -14.431 1.00 0.00 O ATOM 260 CB GLU A 18 3.209 -8.814 -13.131 1.00 0.00 C ATOM 261 CG GLU A 18 4.488 -9.399 -13.706 1.00 0.00 C ATOM 262 CD GLU A 18 4.320 -9.874 -15.137 1.00 0.00 C ATOM 263 OE1 GLU A 18 4.082 -11.083 -15.336 1.00 0.00 O ATOM 264 OE2 GLU A 18 4.426 -9.036 -16.056 1.00 0.00 O ATOM 0 H GLU A 18 3.292 -6.048 -12.740 1.00 0.00 H new ATOM 0 HA GLU A 18 2.738 -7.870 -15.004 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.399 -8.481 -12.111 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.454 -9.598 -13.075 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.277 -8.648 -13.667 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.812 -10.234 -13.085 1.00 0.00 H new ATOM 271 N GLU A 19 0.788 -7.828 -12.400 1.00 0.00 N ATOM 272 CA GLU A 19 -0.595 -7.688 -11.960 1.00 0.00 C ATOM 273 C GLU A 19 -0.690 -7.744 -10.438 1.00 0.00 C ATOM 274 O GLU A 19 0.144 -8.359 -9.776 1.00 0.00 O ATOM 275 CB GLU A 19 -1.464 -8.785 -12.578 1.00 0.00 C ATOM 276 CG GLU A 19 -2.527 -8.259 -13.527 1.00 0.00 C ATOM 277 CD GLU A 19 -3.856 -8.972 -13.368 1.00 0.00 C ATOM 278 OE1 GLU A 19 -4.812 -8.339 -12.871 1.00 0.00 O ATOM 279 OE2 GLU A 19 -3.941 -10.160 -13.740 1.00 0.00 O ATOM 0 H GLU A 19 1.411 -8.244 -11.708 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.959 -6.716 -12.294 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.823 -9.484 -13.115 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.948 -9.346 -11.779 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.668 -7.192 -13.353 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.179 -8.371 -14.554 1.00 0.00 H new ATOM 286 N MET A 20 -1.714 -7.096 -9.891 1.00 0.00 N ATOM 287 CA MET A 20 -1.920 -7.073 -8.448 1.00 0.00 C ATOM 288 C MET A 20 -3.371 -7.386 -8.099 1.00 0.00 C ATOM 289 O MET A 20 -4.258 -6.554 -8.287 1.00 0.00 O ATOM 290 CB MET A 20 -1.529 -5.709 -7.878 1.00 0.00 C ATOM 291 CG MET A 20 -0.026 -5.506 -7.762 1.00 0.00 C ATOM 292 SD MET A 20 0.413 -3.821 -7.293 1.00 0.00 S ATOM 293 CE MET A 20 -0.636 -2.878 -8.397 1.00 0.00 C ATOM 0 H MET A 20 -2.413 -6.580 -10.425 1.00 0.00 H new ATOM 0 HA MET A 20 -1.286 -7.840 -8.004 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.945 -4.927 -8.513 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.980 -5.594 -6.892 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.375 -6.201 -7.024 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.444 -5.748 -8.715 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.092 -2.006 -8.760 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.928 -3.501 -9.242 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.528 -2.552 -7.862 1.00 0.00 H new ATOM 303 N VAL A 21 -3.607 -8.592 -7.593 1.00 0.00 N ATOM 304 CA VAL A 21 -4.951 -9.015 -7.218 1.00 0.00 C ATOM 305 C VAL A 21 -5.043 -9.293 -5.722 1.00 0.00 C ATOM 306 O VAL A 21 -5.970 -8.839 -5.050 1.00 0.00 O ATOM 307 CB VAL A 21 -5.380 -10.276 -7.991 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.465 -9.986 -9.482 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.416 -11.422 -7.717 1.00 0.00 C ATOM 0 H VAL A 21 -2.884 -9.294 -7.433 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.623 -8.196 -7.474 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.370 -10.573 -7.646 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.769 -10.889 -10.011 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.197 -9.198 -9.658 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.490 -9.663 -9.846 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.734 -12.305 -8.271 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.413 -11.137 -8.033 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.410 -11.645 -6.650 1.00 0.00 H new ATOM 319 N THR A 22 -4.075 -10.042 -5.205 1.00 0.00 N ATOM 320 CA THR A 22 -4.045 -10.383 -3.788 1.00 0.00 C ATOM 321 C THR A 22 -2.749 -9.916 -3.137 1.00 0.00 C ATOM 322 O THR A 22 -1.864 -9.383 -3.805 1.00 0.00 O ATOM 323 CB THR A 22 -4.198 -11.900 -3.572 1.00 0.00 C ATOM 324 OG1 THR A 22 -3.989 -12.595 -4.806 1.00 0.00 O ATOM 325 CG2 THR A 22 -5.577 -12.233 -3.024 1.00 0.00 C ATOM 0 H THR A 22 -3.300 -10.425 -5.747 1.00 0.00 H new ATOM 0 HA THR A 22 -4.887 -9.871 -3.322 1.00 0.00 H new ATOM 0 HB THR A 22 -3.450 -12.218 -2.846 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.086 -13.559 -4.659 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.661 -13.310 -2.880 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.721 -11.727 -2.069 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.339 -11.901 -3.729 1.00 0.00 H new ATOM 333 N GLY A 23 -2.643 -10.120 -1.827 1.00 0.00 N ATOM 334 CA GLY A 23 -1.449 -9.713 -1.107 1.00 0.00 C ATOM 335 C GLY A 23 -0.834 -8.448 -1.672 1.00 0.00 C ATOM 336 O GLY A 23 0.253 -8.482 -2.248 1.00 0.00 O ATOM 0 H GLY A 23 -3.362 -10.559 -1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.698 -9.555 -0.058 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.715 -10.518 -1.143 1.00 0.00 H new ATOM 340 N ALA A 24 -1.532 -7.329 -1.509 1.00 0.00 N ATOM 341 CA ALA A 24 -1.048 -6.047 -2.007 1.00 0.00 C ATOM 342 C ALA A 24 -1.517 -4.901 -1.118 1.00 0.00 C ATOM 343 O ALA A 24 -2.625 -4.931 -0.580 1.00 0.00 O ATOM 344 CB ALA A 24 -1.508 -5.829 -3.440 1.00 0.00 C ATOM 0 H ALA A 24 -2.435 -7.284 -1.036 1.00 0.00 H new ATOM 0 HA ALA A 24 0.042 -6.065 -1.987 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.139 -4.868 -3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.118 -6.626 -4.073 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.597 -5.836 -3.478 1.00 0.00 H new ATOM 350 N LYS A 25 -0.669 -3.890 -0.966 1.00 0.00 N ATOM 351 CA LYS A 25 -0.996 -2.732 -0.143 1.00 0.00 C ATOM 352 C LYS A 25 -1.235 -1.499 -1.009 1.00 0.00 C ATOM 353 O LYS A 25 -1.091 -1.549 -2.232 1.00 0.00 O ATOM 354 CB LYS A 25 0.129 -2.456 0.856 1.00 0.00 C ATOM 355 CG LYS A 25 0.729 -3.714 1.459 1.00 0.00 C ATOM 356 CD LYS A 25 -0.279 -4.457 2.317 1.00 0.00 C ATOM 357 CE LYS A 25 0.271 -4.741 3.707 1.00 0.00 C ATOM 358 NZ LYS A 25 -0.815 -4.918 4.708 1.00 0.00 N ATOM 0 H LYS A 25 0.252 -3.849 -1.403 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.913 -2.954 0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.916 -1.891 0.357 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.255 -1.826 1.658 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.081 -4.368 0.662 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.598 -3.451 2.063 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.192 -3.867 2.400 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.548 -5.396 1.833 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.887 -5.640 3.677 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.919 -3.921 4.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.399 -5.110 5.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.388 -4.051 4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.419 -5.717 4.428 1.00 0.00 H new ATOM 372 N ARG A 26 -1.600 -0.392 -0.369 1.00 0.00 N ATOM 373 CA ARG A 26 -1.858 0.853 -1.081 1.00 0.00 C ATOM 374 C ARG A 26 -1.107 2.014 -0.434 1.00 0.00 C ATOM 375 O ARG A 26 -1.418 2.421 0.686 1.00 0.00 O ATOM 376 CB ARG A 26 -3.358 1.150 -1.104 1.00 0.00 C ATOM 377 CG ARG A 26 -3.734 2.314 -2.007 1.00 0.00 C ATOM 378 CD ARG A 26 -5.122 2.844 -1.683 1.00 0.00 C ATOM 379 NE ARG A 26 -5.289 3.104 -0.256 1.00 0.00 N ATOM 380 CZ ARG A 26 -6.471 3.175 0.345 1.00 0.00 C ATOM 381 NH1 ARG A 26 -7.584 3.008 -0.354 1.00 0.00 N ATOM 382 NH2 ARG A 26 -6.541 3.414 1.649 1.00 0.00 N ATOM 0 H ARG A 26 -1.724 -0.333 0.642 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.502 0.738 -2.105 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.891 0.258 -1.433 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.693 1.365 -0.089 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.002 3.114 -1.895 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.699 1.994 -3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.299 3.763 -2.242 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.871 2.123 -2.010 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.452 3.239 0.311 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.534 2.824 -1.356 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.491 3.063 0.110 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.686 3.543 2.190 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.450 3.468 2.109 1.00 0.00 H new ATOM 396 N LEU A 27 -0.119 2.543 -1.147 1.00 0.00 N ATOM 397 CA LEU A 27 0.675 3.657 -0.643 1.00 0.00 C ATOM 398 C LEU A 27 -0.179 4.911 -0.490 1.00 0.00 C ATOM 399 O LEU A 27 -1.185 5.094 -1.176 1.00 0.00 O ATOM 400 CB LEU A 27 1.849 3.939 -1.584 1.00 0.00 C ATOM 401 CG LEU A 27 2.951 2.880 -1.619 1.00 0.00 C ATOM 402 CD1 LEU A 27 4.041 3.274 -2.603 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.534 2.671 -0.229 1.00 0.00 C ATOM 0 H LEU A 27 0.151 2.218 -2.075 1.00 0.00 H new ATOM 0 HA LEU A 27 1.060 3.380 0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.458 4.061 -2.594 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.297 4.891 -1.299 1.00 0.00 H new ATOM 0 HG LEU A 27 2.513 1.939 -1.953 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.816 2.508 -2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.613 3.371 -3.601 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.477 4.227 -2.301 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.317 1.914 -0.273 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.956 3.609 0.133 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.747 2.341 0.450 1.00 0.00 H new ATOM 415 N PRO A 28 0.228 5.797 0.431 1.00 0.00 N ATOM 416 CA PRO A 28 -0.485 7.050 0.695 1.00 0.00 C ATOM 417 C PRO A 28 -0.359 8.042 -0.457 1.00 0.00 C ATOM 418 O PRO A 28 -0.855 9.166 -0.379 1.00 0.00 O ATOM 419 CB PRO A 28 0.206 7.595 1.947 1.00 0.00 C ATOM 420 CG PRO A 28 1.572 7.000 1.915 1.00 0.00 C ATOM 421 CD PRO A 28 1.418 5.644 1.286 1.00 0.00 C ATOM 0 HA PRO A 28 -1.556 6.891 0.818 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.248 8.684 1.934 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.330 7.308 2.852 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.255 7.623 1.338 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.986 6.919 2.920 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.298 5.369 0.704 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.276 4.867 2.037 1.00 0.00 H new ATOM 429 N CYS A 29 0.307 7.618 -1.526 1.00 0.00 N ATOM 430 CA CYS A 29 0.498 8.470 -2.695 1.00 0.00 C ATOM 431 C CYS A 29 -0.390 8.015 -3.849 1.00 0.00 C ATOM 432 O CYS A 29 -0.375 8.607 -4.928 1.00 0.00 O ATOM 433 CB CYS A 29 1.965 8.453 -3.129 1.00 0.00 C ATOM 434 SG CYS A 29 2.705 6.790 -3.185 1.00 0.00 S ATOM 0 H CYS A 29 0.723 6.690 -1.607 1.00 0.00 H new ATOM 0 HA CYS A 29 0.218 9.488 -2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.046 8.908 -4.116 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.543 9.073 -2.444 1.00 0.00 H new ATOM 0 HG CYS A 29 2.593 6.305 -4.386 1.00 0.00 H new ATOM 439 N ASN A 30 -1.164 6.960 -3.614 1.00 0.00 N ATOM 440 CA ASN A 30 -2.059 6.425 -4.633 1.00 0.00 C ATOM 441 C ASN A 30 -1.309 5.494 -5.581 1.00 0.00 C ATOM 442 O ASN A 30 -1.366 5.656 -6.801 1.00 0.00 O ATOM 443 CB ASN A 30 -2.703 7.566 -5.425 1.00 0.00 C ATOM 444 CG ASN A 30 -4.146 7.274 -5.789 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.947 6.887 -4.938 1.00 0.00 O ATOM 446 ND2 ASN A 30 -4.484 7.457 -7.060 1.00 0.00 N ATOM 0 H ASN A 30 -1.189 6.459 -2.726 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.840 5.853 -4.132 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.658 8.483 -4.838 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.130 7.742 -6.335 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.440 7.276 -7.365 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.787 7.779 -7.732 1.00 0.00 H new ATOM 453 N HIS A 31 -0.609 4.518 -5.011 1.00 0.00 N ATOM 454 CA HIS A 31 0.152 3.560 -5.806 1.00 0.00 C ATOM 455 C HIS A 31 0.292 2.232 -5.066 1.00 0.00 C ATOM 456 O HIS A 31 0.912 2.166 -4.004 1.00 0.00 O ATOM 457 CB HIS A 31 1.534 4.122 -6.135 1.00 0.00 C ATOM 458 CG HIS A 31 1.491 5.417 -6.888 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.109 6.566 -6.443 1.00 0.00 N ATOM 460 CD2 HIS A 31 0.899 5.740 -8.061 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.898 7.540 -7.310 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.167 7.064 -8.302 1.00 0.00 N ATOM 0 H HIS A 31 -0.553 4.370 -4.003 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.390 3.384 -6.735 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.088 4.269 -5.208 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.085 3.388 -6.723 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.323 5.079 -8.691 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.261 8.553 -7.223 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.853 7.594 -9.115 1.00 0.00 H new ATOM 470 N ILE A 32 -0.287 1.180 -5.634 1.00 0.00 N ATOM 471 CA ILE A 32 -0.226 -0.144 -5.028 1.00 0.00 C ATOM 472 C ILE A 32 0.932 -0.957 -5.599 1.00 0.00 C ATOM 473 O ILE A 32 1.246 -0.861 -6.785 1.00 0.00 O ATOM 474 CB ILE A 32 -1.538 -0.922 -5.242 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.697 -0.211 -4.540 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.397 -2.348 -4.730 1.00 0.00 C ATOM 477 CD1 ILE A 32 -3.991 -0.250 -5.323 1.00 0.00 C ATOM 0 H ILE A 32 -0.804 1.219 -6.513 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.071 0.005 -3.959 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.752 -0.959 -6.310 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.858 -0.670 -3.565 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.421 0.828 -4.361 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.332 -2.885 -4.888 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.594 -2.850 -5.269 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.164 -2.331 -3.665 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.769 0.273 -4.766 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.847 0.236 -6.288 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.291 -1.286 -5.479 1.00 0.00 H new ATOM 489 N PHE A 33 1.562 -1.757 -4.746 1.00 0.00 N ATOM 490 CA PHE A 33 2.685 -2.588 -5.166 1.00 0.00 C ATOM 491 C PHE A 33 2.741 -3.878 -4.353 1.00 0.00 C ATOM 492 O PHE A 33 2.453 -3.884 -3.156 1.00 0.00 O ATOM 493 CB PHE A 33 4.000 -1.819 -5.014 1.00 0.00 C ATOM 494 CG PHE A 33 3.992 -0.478 -5.689 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.917 0.687 -4.944 1.00 0.00 C ATOM 496 CD2 PHE A 33 4.058 -0.383 -7.070 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.909 1.923 -5.562 1.00 0.00 C ATOM 498 CE2 PHE A 33 4.051 0.851 -7.694 1.00 0.00 C ATOM 499 CZ PHE A 33 3.976 2.005 -6.939 1.00 0.00 C ATOM 0 H PHE A 33 1.315 -1.848 -3.761 1.00 0.00 H new ATOM 0 HA PHE A 33 2.541 -2.846 -6.215 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.211 -1.682 -3.953 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.812 -2.419 -5.425 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.864 0.629 -3.867 1.00 0.00 H new ATOM 0 HD2 PHE A 33 4.116 -1.282 -7.665 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.850 2.824 -4.969 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.104 0.912 -8.771 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.970 2.970 -7.424 1.00 0.00 H new ATOM 509 N HIS A 34 3.111 -4.972 -5.014 1.00 0.00 N ATOM 510 CA HIS A 34 3.204 -6.268 -4.354 1.00 0.00 C ATOM 511 C HIS A 34 3.890 -6.140 -2.997 1.00 0.00 C ATOM 512 O HIS A 34 4.948 -5.519 -2.880 1.00 0.00 O ATOM 513 CB HIS A 34 3.969 -7.258 -5.233 1.00 0.00 C ATOM 514 CG HIS A 34 3.172 -7.768 -6.393 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.698 -7.922 -7.659 1.00 0.00 N ATOM 516 CD2 HIS A 34 1.879 -8.162 -6.475 1.00 0.00 C ATOM 517 CE1 HIS A 34 2.763 -8.386 -8.469 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.650 -8.541 -7.775 1.00 0.00 N ATOM 0 H HIS A 34 3.351 -4.985 -6.005 1.00 0.00 H new ATOM 0 HA HIS A 34 2.192 -6.640 -4.196 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.872 -6.776 -5.607 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.288 -8.103 -4.622 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.161 -8.176 -5.668 1.00 0.00 H new ATOM 0 HE1 HIS A 34 2.888 -8.602 -9.520 1.00 0.00 H new ATOM 0 HE2 HIS A 34 0.764 -8.886 -8.145 1.00 0.00 H new ATOM 526 N THR A 35 3.281 -6.729 -1.973 1.00 0.00 N ATOM 527 CA THR A 35 3.832 -6.679 -0.625 1.00 0.00 C ATOM 528 C THR A 35 5.247 -7.247 -0.586 1.00 0.00 C ATOM 529 O THR A 35 6.010 -6.974 0.340 1.00 0.00 O ATOM 530 CB THR A 35 2.952 -7.458 0.371 1.00 0.00 C ATOM 531 OG1 THR A 35 1.575 -7.118 0.178 1.00 0.00 O ATOM 532 CG2 THR A 35 3.358 -7.154 1.806 1.00 0.00 C ATOM 0 H THR A 35 2.406 -7.246 -2.052 1.00 0.00 H new ATOM 0 HA THR A 35 3.857 -5.629 -0.334 1.00 0.00 H new ATOM 0 HB THR A 35 3.092 -8.523 0.189 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.022 -7.619 0.814 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.722 -7.716 2.491 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.398 -7.441 1.958 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.244 -6.087 1.998 1.00 0.00 H new ATOM 540 N SER A 36 5.590 -8.036 -1.599 1.00 0.00 N ATOM 541 CA SER A 36 6.913 -8.645 -1.680 1.00 0.00 C ATOM 542 C SER A 36 7.863 -7.772 -2.495 1.00 0.00 C ATOM 543 O SER A 36 9.025 -7.590 -2.129 1.00 0.00 O ATOM 544 CB SER A 36 6.819 -10.038 -2.305 1.00 0.00 C ATOM 545 OG SER A 36 5.657 -10.717 -1.863 1.00 0.00 O ATOM 0 H SER A 36 4.970 -8.269 -2.375 1.00 0.00 H new ATOM 0 HA SER A 36 7.308 -8.735 -0.668 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.803 -9.952 -3.392 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.704 -10.618 -2.044 1.00 0.00 H new ATOM 0 HG SER A 36 5.619 -11.604 -2.278 1.00 0.00 H new ATOM 551 N CYS A 37 7.360 -7.235 -3.601 1.00 0.00 N ATOM 552 CA CYS A 37 8.163 -6.382 -4.470 1.00 0.00 C ATOM 553 C CYS A 37 8.500 -5.064 -3.778 1.00 0.00 C ATOM 554 O CYS A 37 9.458 -4.383 -4.146 1.00 0.00 O ATOM 555 CB CYS A 37 7.419 -6.108 -5.778 1.00 0.00 C ATOM 556 SG CYS A 37 7.044 -7.603 -6.748 1.00 0.00 S ATOM 0 H CYS A 37 6.400 -7.375 -3.917 1.00 0.00 H new ATOM 0 HA CYS A 37 9.094 -6.904 -4.691 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.486 -5.592 -5.551 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.017 -5.432 -6.389 1.00 0.00 H new ATOM 0 HG CYS A 37 5.800 -7.576 -7.124 1.00 0.00 H new ATOM 561 N LEU A 38 7.706 -4.711 -2.772 1.00 0.00 N ATOM 562 CA LEU A 38 7.919 -3.475 -2.026 1.00 0.00 C ATOM 563 C LEU A 38 9.069 -3.629 -1.036 1.00 0.00 C ATOM 564 O LEU A 38 10.058 -2.897 -1.099 1.00 0.00 O ATOM 565 CB LEU A 38 6.642 -3.077 -1.285 1.00 0.00 C ATOM 566 CG LEU A 38 5.581 -2.354 -2.117 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.348 -2.067 -1.276 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.145 -1.065 -2.697 1.00 0.00 C ATOM 0 H LEU A 38 6.909 -5.263 -2.454 1.00 0.00 H new ATOM 0 HA LEU A 38 8.178 -2.690 -2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.194 -3.977 -0.865 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.917 -2.436 -0.447 1.00 0.00 H new ATOM 0 HG LEU A 38 5.290 -3.003 -2.943 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.604 -1.552 -1.884 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.931 -3.005 -0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.623 -1.437 -0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.377 -0.564 -3.286 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.465 -0.411 -1.886 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.998 -1.296 -3.335 1.00 0.00 H new ATOM 580 N ARG A 39 8.933 -4.584 -0.122 1.00 0.00 N ATOM 581 CA ARG A 39 9.961 -4.834 0.881 1.00 0.00 C ATOM 582 C ARG A 39 11.313 -5.094 0.222 1.00 0.00 C ATOM 583 O ARG A 39 12.360 -4.947 0.851 1.00 0.00 O ATOM 584 CB ARG A 39 9.570 -6.026 1.756 1.00 0.00 C ATOM 585 CG ARG A 39 8.266 -5.826 2.510 1.00 0.00 C ATOM 586 CD ARG A 39 8.124 -6.821 3.652 1.00 0.00 C ATOM 587 NE ARG A 39 6.791 -6.785 4.246 1.00 0.00 N ATOM 588 CZ ARG A 39 6.305 -7.748 5.022 1.00 0.00 C ATOM 589 NH1 ARG A 39 7.040 -8.817 5.294 1.00 0.00 N ATOM 590 NH2 ARG A 39 5.083 -7.642 5.527 1.00 0.00 N ATOM 0 H ARG A 39 8.121 -5.197 -0.055 1.00 0.00 H new ATOM 0 HA ARG A 39 10.047 -3.945 1.506 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.485 -6.914 1.129 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.369 -6.217 2.473 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.224 -4.810 2.904 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.427 -5.937 1.823 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.330 -7.826 3.285 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.868 -6.603 4.418 1.00 0.00 H new ATOM 0 HE ARG A 39 6.200 -5.976 4.055 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.980 -8.901 4.907 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.665 -9.555 5.890 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.515 -6.820 5.320 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.711 -8.382 6.122 1.00 0.00 H new ATOM 604 N SER A 40 11.280 -5.483 -1.048 1.00 0.00 N ATOM 605 CA SER A 40 12.502 -5.769 -1.792 1.00 0.00 C ATOM 606 C SER A 40 12.974 -4.535 -2.555 1.00 0.00 C ATOM 607 O SER A 40 14.149 -4.422 -2.908 1.00 0.00 O ATOM 608 CB SER A 40 12.274 -6.928 -2.764 1.00 0.00 C ATOM 609 OG SER A 40 13.197 -6.882 -3.838 1.00 0.00 O ATOM 0 H SER A 40 10.421 -5.608 -1.584 1.00 0.00 H new ATOM 0 HA SER A 40 13.275 -6.051 -1.078 1.00 0.00 H new ATOM 0 HB2 SER A 40 12.374 -7.876 -2.235 1.00 0.00 H new ATOM 0 HB3 SER A 40 11.257 -6.886 -3.153 1.00 0.00 H new ATOM 0 HG SER A 40 13.031 -7.634 -4.444 1.00 0.00 H new ATOM 615 N TRP A 41 12.052 -3.614 -2.807 1.00 0.00 N ATOM 616 CA TRP A 41 12.373 -2.387 -3.528 1.00 0.00 C ATOM 617 C TRP A 41 12.996 -1.355 -2.595 1.00 0.00 C ATOM 618 O TRP A 41 14.067 -0.816 -2.877 1.00 0.00 O ATOM 619 CB TRP A 41 11.115 -1.811 -4.180 1.00 0.00 C ATOM 620 CG TRP A 41 11.333 -0.468 -4.807 1.00 0.00 C ATOM 621 CD1 TRP A 41 11.265 0.747 -4.187 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.655 -0.203 -6.176 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.524 1.752 -5.089 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.767 1.194 -6.316 1.00 0.00 C ATOM 625 CE3 TRP A 41 11.860 -1.010 -7.299 1.00 0.00 C ATOM 626 CZ2 TRP A 41 12.073 1.799 -7.533 1.00 0.00 C ATOM 627 CZ3 TRP A 41 12.164 -0.409 -8.505 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.270 0.984 -8.615 1.00 0.00 C ATOM 0 H TRP A 41 11.076 -3.693 -2.523 1.00 0.00 H new ATOM 0 HA TRP A 41 13.097 -2.630 -4.305 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.758 -2.505 -4.941 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.330 -1.730 -3.429 1.00 0.00 H new ATOM 0 HD1 TRP A 41 11.041 0.897 -3.141 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.534 2.750 -4.879 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.782 -2.085 -7.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.152 2.873 -7.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 12.323 -1.024 -9.379 1.00 0.00 H new ATOM 0 HH2 TRP A 41 12.512 1.423 -9.572 1.00 0.00 H new ATOM 639 N PHE A 42 12.320 -1.083 -1.485 1.00 0.00 N ATOM 640 CA PHE A 42 12.809 -0.113 -0.511 1.00 0.00 C ATOM 641 C PHE A 42 14.075 -0.620 0.174 1.00 0.00 C ATOM 642 O PHE A 42 14.795 0.146 0.813 1.00 0.00 O ATOM 643 CB PHE A 42 11.730 0.177 0.535 1.00 0.00 C ATOM 644 CG PHE A 42 10.515 0.856 -0.028 1.00 0.00 C ATOM 645 CD1 PHE A 42 9.257 0.298 0.132 1.00 0.00 C ATOM 646 CD2 PHE A 42 10.630 2.051 -0.719 1.00 0.00 C ATOM 647 CE1 PHE A 42 8.136 0.920 -0.384 1.00 0.00 C ATOM 648 CE2 PHE A 42 9.513 2.678 -1.238 1.00 0.00 C ATOM 649 CZ PHE A 42 8.264 2.111 -1.072 1.00 0.00 C ATOM 0 H PHE A 42 11.432 -1.520 -1.237 1.00 0.00 H new ATOM 0 HA PHE A 42 13.049 0.809 -1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.428 -0.760 1.003 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.155 0.803 1.320 1.00 0.00 H new ATOM 0 HD1 PHE A 42 9.151 -0.634 0.667 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.604 2.498 -0.854 1.00 0.00 H new ATOM 0 HE1 PHE A 42 7.161 0.475 -0.250 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.616 3.610 -1.773 1.00 0.00 H new ATOM 0 HZ PHE A 42 7.390 2.598 -1.479 1.00 0.00 H new ATOM 659 N GLN A 43 14.337 -1.915 0.034 1.00 0.00 N ATOM 660 CA GLN A 43 15.515 -2.525 0.639 1.00 0.00 C ATOM 661 C GLN A 43 16.787 -1.808 0.199 1.00 0.00 C ATOM 662 O GLN A 43 17.792 -1.811 0.910 1.00 0.00 O ATOM 663 CB GLN A 43 15.596 -4.006 0.270 1.00 0.00 C ATOM 664 CG GLN A 43 15.073 -4.934 1.354 1.00 0.00 C ATOM 665 CD GLN A 43 16.185 -5.644 2.101 1.00 0.00 C ATOM 666 OE1 GLN A 43 16.198 -5.679 3.332 1.00 0.00 O ATOM 667 NE2 GLN A 43 17.126 -6.216 1.360 1.00 0.00 N ATOM 0 H GLN A 43 13.750 -2.562 -0.493 1.00 0.00 H new ATOM 0 HA GLN A 43 15.424 -2.433 1.721 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.029 -4.175 -0.646 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.633 -4.262 0.054 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.475 -4.360 2.061 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.412 -5.675 0.905 1.00 0.00 H new ATOM 0 HE21 GLN A 43 17.076 -6.163 0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 43 17.899 -6.709 1.808 1.00 0.00 H new ATOM 676 N ARG A 44 16.736 -1.195 -0.979 1.00 0.00 N ATOM 677 CA ARG A 44 17.885 -0.474 -1.515 1.00 0.00 C ATOM 678 C ARG A 44 17.520 0.973 -1.833 1.00 0.00 C ATOM 679 O ARG A 44 18.376 1.857 -1.815 1.00 0.00 O ATOM 680 CB ARG A 44 18.405 -1.167 -2.776 1.00 0.00 C ATOM 681 CG ARG A 44 18.756 -2.631 -2.565 1.00 0.00 C ATOM 682 CD ARG A 44 18.669 -3.418 -3.863 1.00 0.00 C ATOM 683 NE ARG A 44 18.792 -4.856 -3.641 1.00 0.00 N ATOM 684 CZ ARG A 44 17.778 -5.633 -3.278 1.00 0.00 C ATOM 685 NH1 ARG A 44 16.572 -5.112 -3.097 1.00 0.00 N ATOM 686 NH2 ARG A 44 17.968 -6.933 -3.095 1.00 0.00 N ATOM 0 H ARG A 44 15.912 -1.183 -1.580 1.00 0.00 H new ATOM 0 HA ARG A 44 18.668 -0.475 -0.757 1.00 0.00 H new ATOM 0 HB2 ARG A 44 17.650 -1.092 -3.559 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.289 -0.638 -3.133 1.00 0.00 H new ATOM 0 HG2 ARG A 44 19.764 -2.709 -2.158 1.00 0.00 H new ATOM 0 HG3 ARG A 44 18.080 -3.066 -1.829 1.00 0.00 H new ATOM 0 HD2 ARG A 44 17.718 -3.207 -4.352 1.00 0.00 H new ATOM 0 HD3 ARG A 44 19.456 -3.087 -4.541 1.00 0.00 H new ATOM 0 HE ARG A 44 19.707 -5.287 -3.772 1.00 0.00 H new ATOM 0 HH11 ARG A 44 16.422 -4.113 -3.237 1.00 0.00 H new ATOM 0 HH12 ARG A 44 15.794 -5.710 -2.818 1.00 0.00 H new ATOM 0 HH21 ARG A 44 18.894 -7.337 -3.233 1.00 0.00 H new ATOM 0 HH22 ARG A 44 17.188 -7.528 -2.816 1.00 0.00 H new ATOM 700 N GLN A 45 16.244 1.206 -2.122 1.00 0.00 N ATOM 701 CA GLN A 45 15.766 2.546 -2.444 1.00 0.00 C ATOM 702 C GLN A 45 14.804 3.053 -1.375 1.00 0.00 C ATOM 703 O GLN A 45 14.486 2.338 -0.426 1.00 0.00 O ATOM 704 CB GLN A 45 15.078 2.551 -3.810 1.00 0.00 C ATOM 705 CG GLN A 45 16.041 2.713 -4.977 1.00 0.00 C ATOM 706 CD GLN A 45 16.093 1.487 -5.865 1.00 0.00 C ATOM 707 OE1 GLN A 45 15.348 1.381 -6.840 1.00 0.00 O ATOM 708 NE2 GLN A 45 16.974 0.552 -5.534 1.00 0.00 N ATOM 0 H GLN A 45 15.523 0.485 -2.140 1.00 0.00 H new ATOM 0 HA GLN A 45 16.628 3.213 -2.477 1.00 0.00 H new ATOM 0 HB2 GLN A 45 14.525 1.619 -3.932 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.348 3.360 -3.837 1.00 0.00 H new ATOM 0 HG2 GLN A 45 15.742 3.576 -5.572 1.00 0.00 H new ATOM 0 HG3 GLN A 45 17.040 2.921 -4.593 1.00 0.00 H new ATOM 0 HE21 GLN A 45 17.572 0.681 -4.718 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.053 -0.296 -6.096 1.00 0.00 H new ATOM 717 N GLN A 46 14.345 4.289 -1.537 1.00 0.00 N ATOM 718 CA GLN A 46 13.419 4.891 -0.585 1.00 0.00 C ATOM 719 C GLN A 46 12.424 5.803 -1.294 1.00 0.00 C ATOM 720 O GLN A 46 11.920 6.763 -0.712 1.00 0.00 O ATOM 721 CB GLN A 46 14.189 5.682 0.475 1.00 0.00 C ATOM 722 CG GLN A 46 13.472 5.762 1.813 1.00 0.00 C ATOM 723 CD GLN A 46 14.322 6.401 2.893 1.00 0.00 C ATOM 724 OE1 GLN A 46 14.845 5.717 3.773 1.00 0.00 O ATOM 725 NE2 GLN A 46 14.465 7.720 2.832 1.00 0.00 N ATOM 0 H GLN A 46 14.599 4.893 -2.318 1.00 0.00 H new ATOM 0 HA GLN A 46 12.864 4.089 -0.099 1.00 0.00 H new ATOM 0 HB2 GLN A 46 15.166 5.221 0.622 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.366 6.692 0.106 1.00 0.00 H new ATOM 0 HG2 GLN A 46 12.552 6.334 1.694 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.185 4.759 2.128 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.014 8.248 2.085 1.00 0.00 H new ATOM 0 HE22 GLN A 46 15.026 8.205 3.532 1.00 0.00 H new ATOM 734 N THR A 47 12.145 5.497 -2.558 1.00 0.00 N ATOM 735 CA THR A 47 11.212 6.289 -3.348 1.00 0.00 C ATOM 736 C THR A 47 10.271 5.395 -4.148 1.00 0.00 C ATOM 737 O THR A 47 10.660 4.321 -4.607 1.00 0.00 O ATOM 738 CB THR A 47 11.953 7.231 -4.316 1.00 0.00 C ATOM 739 OG1 THR A 47 13.367 7.035 -4.204 1.00 0.00 O ATOM 740 CG2 THR A 47 11.613 8.685 -4.024 1.00 0.00 C ATOM 0 H THR A 47 12.553 4.706 -3.056 1.00 0.00 H new ATOM 0 HA THR A 47 10.631 6.886 -2.645 1.00 0.00 H new ATOM 0 HB THR A 47 11.633 6.997 -5.331 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.831 7.636 -4.824 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.148 9.331 -4.720 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.540 8.838 -4.139 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.907 8.930 -3.003 1.00 0.00 H new ATOM 748 N CYS A 48 9.032 5.846 -4.312 1.00 0.00 N ATOM 749 CA CYS A 48 8.035 5.087 -5.057 1.00 0.00 C ATOM 750 C CYS A 48 8.598 4.614 -6.393 1.00 0.00 C ATOM 751 O CYS A 48 9.285 5.351 -7.102 1.00 0.00 O ATOM 752 CB CYS A 48 6.785 5.939 -5.289 1.00 0.00 C ATOM 753 SG CYS A 48 5.219 5.029 -5.094 1.00 0.00 S ATOM 0 H CYS A 48 8.694 6.733 -3.939 1.00 0.00 H new ATOM 0 HA CYS A 48 7.765 4.211 -4.467 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.795 6.777 -4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.826 6.359 -6.294 1.00 0.00 H new ATOM 0 HG CYS A 48 4.410 5.714 -4.342 1.00 0.00 H new ATOM 758 N PRO A 49 8.301 3.355 -6.749 1.00 0.00 N ATOM 759 CA PRO A 49 8.766 2.755 -8.003 1.00 0.00 C ATOM 760 C PRO A 49 8.086 3.364 -9.224 1.00 0.00 C ATOM 761 O PRO A 49 8.323 2.940 -10.356 1.00 0.00 O ATOM 762 CB PRO A 49 8.380 1.281 -7.855 1.00 0.00 C ATOM 763 CG PRO A 49 7.235 1.283 -6.904 1.00 0.00 C ATOM 764 CD PRO A 49 7.486 2.421 -5.953 1.00 0.00 C ATOM 0 HA PRO A 49 9.832 2.917 -8.162 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.097 0.848 -8.814 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.212 0.690 -7.472 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.290 1.417 -7.431 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.170 0.335 -6.370 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.555 2.881 -5.622 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.013 2.089 -5.059 1.00 0.00 H new ATOM 772 N THR A 50 7.239 4.361 -8.988 1.00 0.00 N ATOM 773 CA THR A 50 6.524 5.028 -10.069 1.00 0.00 C ATOM 774 C THR A 50 6.538 6.541 -9.887 1.00 0.00 C ATOM 775 O THR A 50 6.857 7.285 -10.814 1.00 0.00 O ATOM 776 CB THR A 50 5.063 4.547 -10.158 1.00 0.00 C ATOM 777 OG1 THR A 50 4.422 5.133 -11.295 1.00 0.00 O ATOM 778 CG2 THR A 50 4.297 4.907 -8.894 1.00 0.00 C ATOM 0 H THR A 50 7.031 4.724 -8.058 1.00 0.00 H new ATOM 0 HA THR A 50 7.040 4.771 -10.994 1.00 0.00 H new ATOM 0 HB THR A 50 5.067 3.462 -10.264 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.494 4.821 -11.345 1.00 0.00 H new ATOM 0 HG21 THR A 50 3.268 4.557 -8.980 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.771 4.433 -8.034 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.303 5.989 -8.761 1.00 0.00 H new ATOM 786 N CYS A 51 6.192 6.990 -8.685 1.00 0.00 N ATOM 787 CA CYS A 51 6.165 8.416 -8.380 1.00 0.00 C ATOM 788 C CYS A 51 7.433 8.839 -7.645 1.00 0.00 C ATOM 789 O CYS A 51 7.628 10.018 -7.351 1.00 0.00 O ATOM 790 CB CYS A 51 4.936 8.755 -7.535 1.00 0.00 C ATOM 791 SG CYS A 51 5.179 8.530 -5.744 1.00 0.00 S ATOM 0 H CYS A 51 5.926 6.387 -7.906 1.00 0.00 H new ATOM 0 HA CYS A 51 6.112 8.962 -9.322 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.652 9.790 -7.725 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.103 8.131 -7.859 1.00 0.00 H new ATOM 0 HG CYS A 51 4.159 7.898 -5.244 1.00 0.00 H new ATOM 796 N ARG A 52 8.292 7.867 -7.350 1.00 0.00 N ATOM 797 CA ARG A 52 9.541 8.139 -6.649 1.00 0.00 C ATOM 798 C ARG A 52 9.363 9.269 -5.640 1.00 0.00 C ATOM 799 O ARG A 52 9.995 10.319 -5.752 1.00 0.00 O ATOM 800 CB ARG A 52 10.643 8.500 -7.646 1.00 0.00 C ATOM 801 CG ARG A 52 10.386 7.981 -9.051 1.00 0.00 C ATOM 802 CD ARG A 52 10.617 6.480 -9.143 1.00 0.00 C ATOM 803 NE ARG A 52 11.472 6.126 -10.273 1.00 0.00 N ATOM 804 CZ ARG A 52 11.126 6.311 -11.542 1.00 0.00 C ATOM 805 NH1 ARG A 52 9.949 6.846 -11.841 1.00 0.00 N ATOM 806 NH2 ARG A 52 11.958 5.964 -12.515 1.00 0.00 N ATOM 0 H ARG A 52 8.145 6.885 -7.586 1.00 0.00 H new ATOM 0 HA ARG A 52 9.830 7.236 -6.111 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.748 9.584 -7.682 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.591 8.100 -7.287 1.00 0.00 H new ATOM 0 HG2 ARG A 52 9.361 8.211 -9.343 1.00 0.00 H new ATOM 0 HG3 ARG A 52 11.041 8.495 -9.755 1.00 0.00 H new ATOM 0 HD2 ARG A 52 11.073 6.126 -8.218 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.658 5.971 -9.241 1.00 0.00 H new ATOM 0 HE ARG A 52 12.384 5.714 -10.077 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.307 7.116 -11.095 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.686 6.987 -12.816 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.865 5.555 -12.289 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.691 6.106 -13.489 1.00 0.00 H new ATOM 820 N MET A 53 8.499 9.046 -4.654 1.00 0.00 N ATOM 821 CA MET A 53 8.240 10.046 -3.626 1.00 0.00 C ATOM 822 C MET A 53 8.438 9.457 -2.232 1.00 0.00 C ATOM 823 O MET A 53 7.791 8.476 -1.864 1.00 0.00 O ATOM 824 CB MET A 53 6.817 10.591 -3.761 1.00 0.00 C ATOM 825 CG MET A 53 6.609 11.928 -3.068 1.00 0.00 C ATOM 826 SD MET A 53 6.049 11.747 -1.364 1.00 0.00 S ATOM 827 CE MET A 53 4.344 11.261 -1.618 1.00 0.00 C ATOM 0 H MET A 53 7.967 8.182 -4.546 1.00 0.00 H new ATOM 0 HA MET A 53 8.950 10.862 -3.762 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.577 10.698 -4.819 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.118 9.864 -3.347 1.00 0.00 H new ATOM 0 HG2 MET A 53 7.543 12.489 -3.082 1.00 0.00 H new ATOM 0 HG3 MET A 53 5.878 12.513 -3.627 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.689 11.920 -1.048 1.00 0.00 H new ATOM 0 HE2 MET A 53 4.099 11.334 -2.678 1.00 0.00 H new ATOM 0 HE3 MET A 53 4.205 10.233 -1.283 1.00 0.00 H new