USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=16 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 92:sc= 0.86 USER MOD Set 1.2: A 31 HIS : no HD1:sc= -5.09! C(o=-11!,f=-16!) USER MOD Set 1.3: A 48 CYS SG : rot 133:sc= -2.4 USER MOD Set 1.4: A 51 CYS SG : rot -78:sc= -4.06! USER MOD Set 2.1: A 13 CYS SG : rot -158:sc= -1.98 USER MOD Set 2.2: A 16 CYS SG : rot -54:sc= -3.15! USER MOD Set 2.3: A 34 HIS : no HD1:sc= -0.192 K(o=-6.1,f=-12!) USER MOD Set 2.4: A 37 CYS SG : rot 125:sc= -0.781 USER MOD Set 3.1: A 9 MET CE :methyl -151:sc= -2.54! (180deg=-5.32!) USER MOD Set 3.2: A 20 MET CE :methyl -135:sc= -6.69! (180deg=-14.2!) USER MOD Single : A 1 ALA N :NH3+ -119:sc= 0.03 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.118 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 11 ASN : amide:sc= -1.37! K(o=-1.4!,f=-2.4) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.122 K(o=-0.12,f=-0.93) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.911 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 103:sc= 0.406 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.0052) 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.132 -4.191 -0.113 1.00 0.00 N ATOM 2 CA ALA A 1 -5.743 -3.149 -0.928 1.00 0.00 C ATOM 3 C ALA A 1 -7.102 -3.591 -1.460 1.00 0.00 C ATOM 4 O ALA A 1 -7.288 -4.753 -1.827 1.00 0.00 O ATOM 5 CB ALA A 1 -4.823 -2.772 -2.080 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.988 -3.836 0.854 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.756 -5.022 -0.087 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.215 -4.460 -0.523 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.896 -2.274 -0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.292 -1.993 -2.680 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.876 -2.405 -1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.641 -3.648 -2.702 1.00 0.00 H new ATOM 11 N THR A 2 -8.050 -2.661 -1.497 1.00 0.00 N ATOM 12 CA THR A 2 -9.393 -2.956 -1.980 1.00 0.00 C ATOM 13 C THR A 2 -9.404 -3.136 -3.494 1.00 0.00 C ATOM 14 O THR A 2 -8.489 -2.714 -4.201 1.00 0.00 O ATOM 15 CB THR A 2 -10.385 -1.841 -1.598 1.00 0.00 C ATOM 16 OG1 THR A 2 -9.683 -0.612 -1.388 1.00 0.00 O ATOM 17 CG2 THR A 2 -11.158 -2.212 -0.342 1.00 0.00 C ATOM 0 H THR A 2 -7.913 -1.696 -1.198 1.00 0.00 H new ATOM 0 HA THR A 2 -9.704 -3.886 -1.504 1.00 0.00 H new ATOM 0 HB THR A 2 -11.093 -1.718 -2.417 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.321 0.092 -1.147 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.852 -1.410 -0.092 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.715 -3.133 -0.516 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.462 -2.360 0.483 1.00 0.00 H new ATOM 25 N PRO A 3 -10.467 -3.775 -4.007 1.00 0.00 N ATOM 26 CA PRO A 3 -10.623 -4.024 -5.443 1.00 0.00 C ATOM 27 C PRO A 3 -10.893 -2.743 -6.226 1.00 0.00 C ATOM 28 O PRO A 3 -10.426 -2.585 -7.354 1.00 0.00 O ATOM 29 CB PRO A 3 -11.834 -4.958 -5.512 1.00 0.00 C ATOM 30 CG PRO A 3 -12.611 -4.662 -4.274 1.00 0.00 C ATOM 31 CD PRO A 3 -11.595 -4.304 -3.224 1.00 0.00 C ATOM 0 HA PRO A 3 -9.719 -4.443 -5.885 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.428 -4.771 -6.407 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.527 -6.003 -5.546 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.309 -3.841 -4.438 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.201 -5.526 -3.968 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.983 -3.562 -2.526 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.303 -5.173 -2.635 1.00 0.00 H new ATOM 39 N GLU A 4 -11.649 -1.832 -5.621 1.00 0.00 N ATOM 40 CA GLU A 4 -11.980 -0.566 -6.264 1.00 0.00 C ATOM 41 C GLU A 4 -10.729 0.281 -6.474 1.00 0.00 C ATOM 42 O GLU A 4 -10.517 0.835 -7.552 1.00 0.00 O ATOM 43 CB GLU A 4 -12.998 0.207 -5.423 1.00 0.00 C ATOM 44 CG GLU A 4 -14.008 0.982 -6.251 1.00 0.00 C ATOM 45 CD GLU A 4 -15.441 0.650 -5.885 1.00 0.00 C ATOM 46 OE1 GLU A 4 -15.804 0.814 -4.700 1.00 0.00 O ATOM 47 OE2 GLU A 4 -16.201 0.224 -6.781 1.00 0.00 O ATOM 0 H GLU A 4 -12.043 -1.947 -4.687 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.416 -0.786 -7.238 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.530 -0.493 -4.778 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.467 0.900 -4.771 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -13.840 2.050 -6.115 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.848 0.767 -7.307 1.00 0.00 H new ATOM 54 N GLU A 5 -9.905 0.377 -5.436 1.00 0.00 N ATOM 55 CA GLU A 5 -8.675 1.158 -5.507 1.00 0.00 C ATOM 56 C GLU A 5 -7.644 0.471 -6.398 1.00 0.00 C ATOM 57 O GLU A 5 -6.794 1.126 -7.002 1.00 0.00 O ATOM 58 CB GLU A 5 -8.095 1.366 -4.105 1.00 0.00 C ATOM 59 CG GLU A 5 -8.977 2.211 -3.202 1.00 0.00 C ATOM 60 CD GLU A 5 -9.043 3.661 -3.642 1.00 0.00 C ATOM 61 OE1 GLU A 5 -10.058 4.325 -3.342 1.00 0.00 O ATOM 62 OE2 GLU A 5 -8.082 4.131 -4.286 1.00 0.00 O ATOM 0 H GLU A 5 -10.066 -0.076 -4.536 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.916 2.128 -5.941 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.937 0.394 -3.638 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.118 1.841 -4.192 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.984 1.793 -3.189 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.598 2.162 -2.181 1.00 0.00 H new ATOM 69 N LEU A 6 -7.728 -0.853 -6.476 1.00 0.00 N ATOM 70 CA LEU A 6 -6.802 -1.630 -7.294 1.00 0.00 C ATOM 71 C LEU A 6 -7.139 -1.495 -8.775 1.00 0.00 C ATOM 72 O LEU A 6 -6.308 -1.061 -9.572 1.00 0.00 O ATOM 73 CB LEU A 6 -6.842 -3.103 -6.882 1.00 0.00 C ATOM 74 CG LEU A 6 -5.834 -3.528 -5.813 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.236 -4.862 -5.202 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.434 -3.612 -6.403 1.00 0.00 C ATOM 0 H LEU A 6 -8.426 -1.410 -5.984 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.797 -1.240 -7.133 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.844 -3.331 -6.519 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.678 -3.713 -7.770 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.830 -2.775 -5.025 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.508 -5.149 -4.444 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.221 -4.770 -4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.268 -5.624 -5.981 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.730 -3.916 -5.628 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.423 -4.344 -7.210 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.145 -2.636 -6.794 1.00 0.00 H new ATOM 88 N GLN A 7 -8.363 -1.868 -9.135 1.00 0.00 N ATOM 89 CA GLN A 7 -8.809 -1.786 -10.521 1.00 0.00 C ATOM 90 C GLN A 7 -8.852 -0.337 -10.994 1.00 0.00 C ATOM 91 O GLN A 7 -9.087 -0.065 -12.171 1.00 0.00 O ATOM 92 CB GLN A 7 -10.190 -2.426 -10.672 1.00 0.00 C ATOM 93 CG GLN A 7 -10.268 -3.445 -11.798 1.00 0.00 C ATOM 94 CD GLN A 7 -11.689 -3.691 -12.263 1.00 0.00 C ATOM 95 OE1 GLN A 7 -12.612 -3.797 -11.453 1.00 0.00 O ATOM 96 NE2 GLN A 7 -11.875 -3.787 -13.575 1.00 0.00 N ATOM 0 H GLN A 7 -9.063 -2.230 -8.487 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.095 -2.329 -11.140 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.461 -2.911 -9.734 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.927 -1.643 -10.850 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.669 -3.097 -12.640 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.831 -4.386 -11.463 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -11.083 -3.693 -14.211 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -12.810 -3.955 -13.947 1.00 0.00 H new ATOM 105 N ALA A 8 -8.626 0.590 -10.068 1.00 0.00 N ATOM 106 CA ALA A 8 -8.638 2.011 -10.392 1.00 0.00 C ATOM 107 C ALA A 8 -7.228 2.523 -10.666 1.00 0.00 C ATOM 108 O ALA A 8 -6.984 3.730 -10.659 1.00 0.00 O ATOM 109 CB ALA A 8 -9.279 2.804 -9.263 1.00 0.00 C ATOM 0 H ALA A 8 -8.433 0.382 -9.088 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.229 2.147 -11.298 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.281 3.864 -9.518 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.304 2.464 -9.116 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.711 2.653 -8.345 1.00 0.00 H new ATOM 115 N MET A 9 -6.304 1.599 -10.906 1.00 0.00 N ATOM 116 CA MET A 9 -4.918 1.958 -11.183 1.00 0.00 C ATOM 117 C MET A 9 -4.192 0.820 -11.892 1.00 0.00 C ATOM 118 O MET A 9 -2.989 0.630 -11.711 1.00 0.00 O ATOM 119 CB MET A 9 -4.191 2.312 -9.884 1.00 0.00 C ATOM 120 CG MET A 9 -3.971 1.120 -8.967 1.00 0.00 C ATOM 121 SD MET A 9 -2.271 1.002 -8.378 1.00 0.00 S ATOM 122 CE MET A 9 -1.568 -0.110 -9.593 1.00 0.00 C ATOM 0 H MET A 9 -6.490 0.596 -10.914 1.00 0.00 H new ATOM 0 HA MET A 9 -4.919 2.828 -11.839 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.226 2.756 -10.127 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.765 3.069 -9.351 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.643 1.195 -8.112 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.232 0.205 -9.498 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.756 -0.678 -9.139 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.338 -0.796 -9.946 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.182 0.467 -10.434 1.00 0.00 H new ATOM 132 N ASP A 10 -4.931 0.063 -12.697 1.00 0.00 N ATOM 133 CA ASP A 10 -4.357 -1.057 -13.433 1.00 0.00 C ATOM 134 C ASP A 10 -4.131 -2.253 -12.513 1.00 0.00 C ATOM 135 O ASP A 10 -3.767 -3.337 -12.966 1.00 0.00 O ATOM 136 CB ASP A 10 -3.037 -0.644 -14.086 1.00 0.00 C ATOM 137 CG ASP A 10 -2.976 -1.017 -15.554 1.00 0.00 C ATOM 138 OD1 ASP A 10 -2.125 -1.855 -15.919 1.00 0.00 O ATOM 139 OD2 ASP A 10 -3.779 -0.470 -16.338 1.00 0.00 O ATOM 0 H ASP A 10 -5.928 0.205 -12.856 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.063 -1.348 -14.211 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.905 0.433 -13.982 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.210 -1.119 -13.559 1.00 0.00 H new ATOM 144 N ASN A 11 -4.349 -2.047 -11.218 1.00 0.00 N ATOM 145 CA ASN A 11 -4.167 -3.108 -10.234 1.00 0.00 C ATOM 146 C ASN A 11 -2.979 -3.992 -10.600 1.00 0.00 C ATOM 147 O ASN A 11 -2.973 -5.191 -10.318 1.00 0.00 O ATOM 148 CB ASN A 11 -5.436 -3.957 -10.129 1.00 0.00 C ATOM 149 CG ASN A 11 -5.520 -5.008 -11.218 1.00 0.00 C ATOM 150 OD1 ASN A 11 -5.943 -4.725 -12.338 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.116 -6.231 -10.891 1.00 0.00 N ATOM 0 H ASN A 11 -4.652 -1.155 -10.826 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.967 -2.644 -9.268 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.464 -4.444 -9.154 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.310 -3.308 -10.186 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.149 -6.981 -11.582 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.772 -6.420 -9.949 1.00 0.00 H new ATOM 158 N VAL A 12 -1.974 -3.393 -11.231 1.00 0.00 N ATOM 159 CA VAL A 12 -0.780 -4.125 -11.635 1.00 0.00 C ATOM 160 C VAL A 12 0.469 -3.544 -10.979 1.00 0.00 C ATOM 161 O VAL A 12 0.708 -2.337 -11.035 1.00 0.00 O ATOM 162 CB VAL A 12 -0.600 -4.105 -13.164 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.856 -4.349 -13.534 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.505 -5.136 -13.820 1.00 0.00 C ATOM 0 H VAL A 12 -1.963 -2.402 -11.473 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.914 -5.156 -11.306 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.883 -3.119 -13.533 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.964 -4.331 -14.619 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.479 -3.570 -13.095 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.170 -5.321 -13.154 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.365 -5.108 -14.901 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.255 -6.129 -13.447 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.545 -4.911 -13.583 1.00 0.00 H new ATOM 174 N CYS A 13 1.262 -4.411 -10.359 1.00 0.00 N ATOM 175 CA CYS A 13 2.487 -3.986 -9.693 1.00 0.00 C ATOM 176 C CYS A 13 3.509 -3.479 -10.705 1.00 0.00 C ATOM 177 O CYS A 13 4.001 -4.239 -11.539 1.00 0.00 O ATOM 178 CB CYS A 13 3.081 -5.142 -8.886 1.00 0.00 C ATOM 179 SG CYS A 13 4.666 -4.748 -8.080 1.00 0.00 S ATOM 0 H CYS A 13 1.078 -5.413 -10.304 1.00 0.00 H new ATOM 0 HA CYS A 13 2.238 -3.169 -9.015 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.363 -5.445 -8.124 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.224 -5.997 -9.547 1.00 0.00 H new ATOM 0 HG CYS A 13 5.307 -5.849 -7.822 1.00 0.00 H new ATOM 184 N ILE A 14 3.824 -2.190 -10.625 1.00 0.00 N ATOM 185 CA ILE A 14 4.789 -1.582 -11.533 1.00 0.00 C ATOM 186 C ILE A 14 6.184 -2.159 -11.320 1.00 0.00 C ATOM 187 O ILE A 14 6.873 -2.512 -12.278 1.00 0.00 O ATOM 188 CB ILE A 14 4.844 -0.053 -11.354 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.346 0.615 -12.636 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.737 0.310 -10.177 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.657 0.051 -13.138 1.00 0.00 C ATOM 0 H ILE A 14 3.425 -1.547 -9.941 1.00 0.00 H new ATOM 0 HA ILE A 14 4.456 -1.809 -12.546 1.00 0.00 H new ATOM 0 HB ILE A 14 3.837 0.310 -11.148 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.590 0.504 -13.414 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.464 1.684 -12.457 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.766 1.394 -10.063 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.340 -0.140 -9.267 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.745 -0.063 -10.357 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.952 0.572 -14.049 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.426 0.186 -12.378 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.539 -1.012 -13.349 1.00 0.00 H new ATOM 203 N ILE A 15 6.592 -2.253 -10.060 1.00 0.00 N ATOM 204 CA ILE A 15 7.904 -2.790 -9.720 1.00 0.00 C ATOM 205 C ILE A 15 8.318 -3.887 -10.696 1.00 0.00 C ATOM 206 O ILE A 15 9.422 -3.863 -11.243 1.00 0.00 O ATOM 207 CB ILE A 15 7.928 -3.357 -8.289 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.589 -2.260 -7.277 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.289 -3.965 -7.982 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.880 -2.774 -6.043 1.00 0.00 C ATOM 0 H ILE A 15 6.033 -1.964 -9.257 1.00 0.00 H new ATOM 0 HA ILE A 15 8.610 -1.962 -9.785 1.00 0.00 H new ATOM 0 HB ILE A 15 7.176 -4.142 -8.213 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.509 -1.759 -6.975 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.962 -1.511 -7.761 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.290 -4.361 -6.967 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.495 -4.771 -8.686 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.059 -3.199 -8.073 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.671 -1.942 -5.370 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.943 -3.250 -6.333 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.514 -3.501 -5.535 1.00 0.00 H new ATOM 222 N CYS A 16 7.425 -4.847 -10.913 1.00 0.00 N ATOM 223 CA CYS A 16 7.696 -5.952 -11.823 1.00 0.00 C ATOM 224 C CYS A 16 6.720 -5.941 -12.997 1.00 0.00 C ATOM 225 O CYS A 16 6.784 -6.797 -13.879 1.00 0.00 O ATOM 226 CB CYS A 16 7.602 -7.287 -11.081 1.00 0.00 C ATOM 227 SG CYS A 16 5.958 -7.632 -10.375 1.00 0.00 S ATOM 0 H CYS A 16 6.507 -4.881 -10.470 1.00 0.00 H new ATOM 0 HA CYS A 16 8.707 -5.830 -12.211 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.867 -8.091 -11.767 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.340 -7.297 -10.278 1.00 0.00 H new ATOM 0 HG CYS A 16 5.591 -6.637 -9.624 1.00 0.00 H new ATOM 232 N ARG A 17 5.816 -4.967 -12.998 1.00 0.00 N ATOM 233 CA ARG A 17 4.826 -4.845 -14.061 1.00 0.00 C ATOM 234 C ARG A 17 4.164 -6.190 -14.345 1.00 0.00 C ATOM 235 O ARG A 17 4.237 -6.705 -15.460 1.00 0.00 O ATOM 236 CB ARG A 17 5.479 -4.307 -15.336 1.00 0.00 C ATOM 237 CG ARG A 17 5.771 -2.816 -15.288 1.00 0.00 C ATOM 238 CD ARG A 17 5.538 -2.159 -16.640 1.00 0.00 C ATOM 239 NE ARG A 17 6.661 -1.316 -17.040 1.00 0.00 N ATOM 240 CZ ARG A 17 6.809 -0.056 -16.649 1.00 0.00 C ATOM 241 NH1 ARG A 17 5.910 0.505 -15.853 1.00 0.00 N ATOM 242 NH2 ARG A 17 7.859 0.648 -17.056 1.00 0.00 N ATOM 0 H ARG A 17 5.749 -4.251 -12.275 1.00 0.00 H new ATOM 0 HA ARG A 17 4.059 -4.145 -13.730 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.410 -4.846 -15.512 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.826 -4.514 -16.184 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.136 -2.344 -14.538 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.804 -2.656 -14.978 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.376 -2.929 -17.394 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.630 -1.558 -16.599 1.00 0.00 H new ATOM 0 HE ARG A 17 7.371 -1.717 -17.653 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.101 -0.032 -15.539 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.027 1.473 -15.554 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.553 0.221 -17.670 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.972 1.616 -16.755 1.00 0.00 H new ATOM 256 N GLU A 18 3.519 -6.752 -13.328 1.00 0.00 N ATOM 257 CA GLU A 18 2.845 -8.038 -13.469 1.00 0.00 C ATOM 258 C GLU A 18 1.337 -7.885 -13.290 1.00 0.00 C ATOM 259 O GLU A 18 0.618 -7.571 -14.238 1.00 0.00 O ATOM 260 CB GLU A 18 3.392 -9.039 -12.449 1.00 0.00 C ATOM 261 CG GLU A 18 4.811 -9.494 -12.743 1.00 0.00 C ATOM 262 CD GLU A 18 5.381 -10.372 -11.646 1.00 0.00 C ATOM 263 OE1 GLU A 18 4.600 -10.823 -10.781 1.00 0.00 O ATOM 264 OE2 GLU A 18 6.607 -10.610 -11.652 1.00 0.00 O ATOM 0 H GLU A 18 3.449 -6.338 -12.398 1.00 0.00 H new ATOM 0 HA GLU A 18 3.037 -8.412 -14.475 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.362 -8.587 -11.457 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.738 -9.911 -12.422 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.825 -10.041 -13.686 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.449 -8.620 -12.872 1.00 0.00 H new ATOM 271 N GLU A 19 0.866 -8.109 -12.067 1.00 0.00 N ATOM 272 CA GLU A 19 -0.556 -7.997 -11.764 1.00 0.00 C ATOM 273 C GLU A 19 -0.809 -8.173 -10.270 1.00 0.00 C ATOM 274 O GLU A 19 -0.096 -8.912 -9.592 1.00 0.00 O ATOM 275 CB GLU A 19 -1.351 -9.039 -12.555 1.00 0.00 C ATOM 276 CG GLU A 19 -2.411 -8.436 -13.462 1.00 0.00 C ATOM 277 CD GLU A 19 -2.090 -8.618 -14.933 1.00 0.00 C ATOM 278 OE1 GLU A 19 -1.525 -9.673 -15.290 1.00 0.00 O ATOM 279 OE2 GLU A 19 -2.406 -7.708 -15.727 1.00 0.00 O ATOM 0 H GLU A 19 1.448 -8.369 -11.271 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.887 -7.000 -12.055 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.661 -9.629 -13.159 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.830 -9.725 -11.857 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.375 -8.896 -13.244 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.509 -7.373 -13.244 1.00 0.00 H new ATOM 286 N MET A 20 -1.830 -7.489 -9.765 1.00 0.00 N ATOM 287 CA MET A 20 -2.178 -7.570 -8.351 1.00 0.00 C ATOM 288 C MET A 20 -3.654 -7.911 -8.173 1.00 0.00 C ATOM 289 O MET A 20 -4.522 -7.048 -8.310 1.00 0.00 O ATOM 290 CB MET A 20 -1.860 -6.249 -7.649 1.00 0.00 C ATOM 291 CG MET A 20 -0.407 -6.122 -7.221 1.00 0.00 C ATOM 292 SD MET A 20 0.023 -4.447 -6.708 1.00 0.00 S ATOM 293 CE MET A 20 -0.453 -3.516 -8.162 1.00 0.00 C ATOM 0 H MET A 20 -2.430 -6.873 -10.313 1.00 0.00 H new ATOM 0 HA MET A 20 -1.583 -8.365 -7.901 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.107 -5.424 -8.317 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.499 -6.151 -6.771 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.213 -6.811 -6.399 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.238 -6.422 -8.047 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.331 -2.800 -8.408 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.597 -4.198 -9.000 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.383 -2.983 -7.964 1.00 0.00 H new ATOM 303 N VAL A 21 -3.933 -9.174 -7.869 1.00 0.00 N ATOM 304 CA VAL A 21 -5.305 -9.629 -7.672 1.00 0.00 C ATOM 305 C VAL A 21 -5.784 -9.332 -6.256 1.00 0.00 C ATOM 306 O VAL A 21 -6.977 -9.131 -6.020 1.00 0.00 O ATOM 307 CB VAL A 21 -5.440 -11.139 -7.942 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.720 -11.395 -9.416 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.186 -11.874 -7.493 1.00 0.00 C ATOM 0 H VAL A 21 -3.227 -9.901 -7.754 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.925 -9.084 -8.384 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.283 -11.520 -7.365 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.812 -12.467 -9.588 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.649 -10.901 -9.701 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.900 -11.001 -10.016 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.298 -12.940 -7.691 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.325 -11.492 -8.041 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.035 -11.717 -6.425 1.00 0.00 H new ATOM 319 N THR A 22 -4.848 -9.306 -5.313 1.00 0.00 N ATOM 320 CA THR A 22 -5.174 -9.034 -3.919 1.00 0.00 C ATOM 321 C THR A 22 -3.923 -9.054 -3.047 1.00 0.00 C ATOM 322 O THR A 22 -3.851 -8.365 -2.031 1.00 0.00 O ATOM 323 CB THR A 22 -6.185 -10.058 -3.369 1.00 0.00 C ATOM 324 OG1 THR A 22 -6.846 -9.523 -2.217 1.00 0.00 O ATOM 325 CG2 THR A 22 -5.491 -11.361 -3.001 1.00 0.00 C ATOM 0 H THR A 22 -3.857 -9.470 -5.490 1.00 0.00 H new ATOM 0 HA THR A 22 -5.620 -8.040 -3.887 1.00 0.00 H new ATOM 0 HB THR A 22 -6.920 -10.263 -4.147 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.488 -10.179 -1.874 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.225 -12.068 -2.615 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.013 -11.781 -3.886 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.737 -11.169 -2.238 1.00 0.00 H new ATOM 333 N GLY A 23 -2.938 -9.852 -3.452 1.00 0.00 N ATOM 334 CA GLY A 23 -1.703 -9.946 -2.696 1.00 0.00 C ATOM 335 C GLY A 23 -0.820 -8.726 -2.872 1.00 0.00 C ATOM 336 O GLY A 23 0.314 -8.833 -3.334 1.00 0.00 O ATOM 0 H GLY A 23 -2.974 -10.434 -4.289 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.937 -10.072 -1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.156 -10.835 -3.010 1.00 0.00 H new ATOM 340 N ALA A 24 -1.345 -7.562 -2.504 1.00 0.00 N ATOM 341 CA ALA A 24 -0.598 -6.316 -2.622 1.00 0.00 C ATOM 342 C ALA A 24 -1.063 -5.295 -1.589 1.00 0.00 C ATOM 343 O ALA A 24 -2.165 -5.400 -1.050 1.00 0.00 O ATOM 344 CB ALA A 24 -0.738 -5.748 -4.027 1.00 0.00 C ATOM 0 H ALA A 24 -2.285 -7.456 -2.122 1.00 0.00 H new ATOM 0 HA ALA A 24 0.453 -6.533 -2.431 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.175 -4.817 -4.101 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.350 -6.465 -4.750 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.790 -5.554 -4.238 1.00 0.00 H new ATOM 350 N LYS A 25 -0.216 -4.309 -1.314 1.00 0.00 N ATOM 351 CA LYS A 25 -0.539 -3.269 -0.346 1.00 0.00 C ATOM 352 C LYS A 25 -0.774 -1.931 -1.041 1.00 0.00 C ATOM 353 O LYS A 25 -0.612 -1.816 -2.256 1.00 0.00 O ATOM 354 CB LYS A 25 0.586 -3.131 0.682 1.00 0.00 C ATOM 355 CG LYS A 25 1.031 -4.457 1.277 1.00 0.00 C ATOM 356 CD LYS A 25 -0.120 -5.176 1.959 1.00 0.00 C ATOM 357 CE LYS A 25 0.302 -5.758 3.299 1.00 0.00 C ATOM 358 NZ LYS A 25 -0.369 -7.060 3.574 1.00 0.00 N ATOM 0 H LYS A 25 0.701 -4.209 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.457 -3.558 0.166 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.442 -2.649 0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.254 -2.474 1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.442 -5.090 0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.831 -4.284 1.997 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.947 -4.482 2.107 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.485 -5.974 1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.383 -5.897 3.310 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.063 -5.051 4.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.055 -7.424 4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.400 -6.923 3.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.121 -7.743 2.830 1.00 0.00 H new ATOM 372 N ARG A 26 -1.152 -0.923 -0.262 1.00 0.00 N ATOM 373 CA ARG A 26 -1.407 0.406 -0.803 1.00 0.00 C ATOM 374 C ARG A 26 -0.482 1.439 -0.167 1.00 0.00 C ATOM 375 O ARG A 26 -0.165 1.357 1.019 1.00 0.00 O ATOM 376 CB ARG A 26 -2.866 0.803 -0.572 1.00 0.00 C ATOM 377 CG ARG A 26 -3.224 2.167 -1.140 1.00 0.00 C ATOM 378 CD ARG A 26 -4.731 2.360 -1.218 1.00 0.00 C ATOM 379 NE ARG A 26 -5.350 2.371 0.104 1.00 0.00 N ATOM 380 CZ ARG A 26 -5.217 3.369 0.971 1.00 0.00 C ATOM 381 NH1 ARG A 26 -4.491 4.432 0.656 1.00 0.00 N ATOM 382 NH2 ARG A 26 -5.812 3.306 2.155 1.00 0.00 N ATOM 0 H ARG A 26 -1.288 -1.002 0.746 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.210 0.378 -1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.514 0.050 -1.021 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.069 0.800 0.499 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.788 2.948 -0.517 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.790 2.273 -2.134 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.950 3.298 -1.729 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.168 1.561 -1.816 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.916 1.568 0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.033 4.485 -0.254 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.390 5.197 1.323 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.373 2.490 2.401 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.709 4.073 2.819 1.00 0.00 H new ATOM 396 N LEU A 27 -0.050 2.410 -0.965 1.00 0.00 N ATOM 397 CA LEU A 27 0.840 3.460 -0.482 1.00 0.00 C ATOM 398 C LEU A 27 0.059 4.728 -0.154 1.00 0.00 C ATOM 399 O LEU A 27 -1.005 4.993 -0.713 1.00 0.00 O ATOM 400 CB LEU A 27 1.916 3.764 -1.526 1.00 0.00 C ATOM 401 CG LEU A 27 2.991 2.694 -1.714 1.00 0.00 C ATOM 402 CD1 LEU A 27 3.979 3.112 -2.792 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.713 2.427 -0.401 1.00 0.00 C ATOM 0 H LEU A 27 -0.302 2.492 -1.950 1.00 0.00 H new ATOM 0 HA LEU A 27 1.319 3.105 0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.426 3.931 -2.485 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.406 4.698 -1.252 1.00 0.00 H new ATOM 0 HG LEU A 27 2.506 1.772 -2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.737 2.337 -2.911 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.451 3.251 -3.735 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.459 4.047 -2.503 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.475 1.663 -0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.185 3.345 -0.052 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.997 2.082 0.344 1.00 0.00 H new ATOM 415 N PRO A 28 0.600 5.533 0.773 1.00 0.00 N ATOM 416 CA PRO A 28 -0.029 6.789 1.194 1.00 0.00 C ATOM 417 C PRO A 28 0.015 7.853 0.103 1.00 0.00 C ATOM 418 O PRO A 28 -0.430 8.983 0.305 1.00 0.00 O ATOM 419 CB PRO A 28 0.814 7.221 2.396 1.00 0.00 C ATOM 420 CG PRO A 28 2.143 6.584 2.177 1.00 0.00 C ATOM 421 CD PRO A 28 1.865 5.280 1.481 1.00 0.00 C ATOM 0 HA PRO A 28 -1.087 6.659 1.422 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.900 8.306 2.450 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.366 6.890 3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.786 7.221 1.570 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.658 6.420 3.123 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.666 5.015 0.791 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.771 4.458 2.191 1.00 0.00 H new ATOM 429 N CYS A 29 0.553 7.485 -1.055 1.00 0.00 N ATOM 430 CA CYS A 29 0.655 8.407 -2.179 1.00 0.00 C ATOM 431 C CYS A 29 -0.303 8.009 -3.298 1.00 0.00 C ATOM 432 O CYS A 29 -0.335 8.639 -4.355 1.00 0.00 O ATOM 433 CB CYS A 29 2.090 8.442 -2.710 1.00 0.00 C ATOM 434 SG CYS A 29 2.854 6.799 -2.892 1.00 0.00 S ATOM 0 H CYS A 29 0.925 6.553 -1.239 1.00 0.00 H new ATOM 0 HA CYS A 29 0.381 9.401 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.096 8.943 -3.678 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.701 9.043 -2.036 1.00 0.00 H new ATOM 0 HG CYS A 29 2.647 6.355 -4.096 1.00 0.00 H new ATOM 439 N ASN A 30 -1.083 6.960 -3.058 1.00 0.00 N ATOM 440 CA ASN A 30 -2.043 6.478 -4.043 1.00 0.00 C ATOM 441 C ASN A 30 -1.362 5.571 -5.065 1.00 0.00 C ATOM 442 O ASN A 30 -1.475 5.784 -6.273 1.00 0.00 O ATOM 443 CB ASN A 30 -2.709 7.656 -4.756 1.00 0.00 C ATOM 444 CG ASN A 30 -4.114 7.329 -5.224 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.867 6.644 -4.532 1.00 0.00 O ATOM 446 ND2 ASN A 30 -4.473 7.818 -6.406 1.00 0.00 N ATOM 0 H ASN A 30 -1.069 6.427 -2.188 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.805 5.901 -3.519 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.743 8.512 -4.083 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.102 7.949 -5.613 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.406 7.630 -6.774 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.816 8.381 -6.946 1.00 0.00 H new ATOM 453 N HIS A 31 -0.656 4.558 -4.572 1.00 0.00 N ATOM 454 CA HIS A 31 0.040 3.617 -5.441 1.00 0.00 C ATOM 455 C HIS A 31 0.174 2.254 -4.769 1.00 0.00 C ATOM 456 O HIS A 31 0.878 2.110 -3.769 1.00 0.00 O ATOM 457 CB HIS A 31 1.424 4.157 -5.806 1.00 0.00 C ATOM 458 CG HIS A 31 1.382 5.459 -6.545 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.021 6.597 -6.099 1.00 0.00 N ATOM 460 CD2 HIS A 31 0.777 5.800 -7.705 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.807 7.583 -6.952 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.055 7.124 -7.938 1.00 0.00 N ATOM 0 H HIS A 31 -0.551 4.368 -3.575 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.548 3.497 -6.351 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.007 4.285 -4.894 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.944 3.419 -6.416 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.184 5.151 -8.332 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.182 8.592 -6.860 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.734 7.665 -8.741 1.00 0.00 H new ATOM 470 N ILE A 32 -0.505 1.256 -5.325 1.00 0.00 N ATOM 471 CA ILE A 32 -0.460 -0.095 -4.780 1.00 0.00 C ATOM 472 C ILE A 32 0.601 -0.936 -5.482 1.00 0.00 C ATOM 473 O ILE A 32 0.729 -0.900 -6.705 1.00 0.00 O ATOM 474 CB ILE A 32 -1.824 -0.799 -4.910 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.795 -0.273 -3.850 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.657 -2.305 -4.783 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.204 -0.078 -4.365 1.00 0.00 C ATOM 0 H ILE A 32 -1.093 1.358 -6.152 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.206 -0.001 -3.724 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.237 -0.582 -5.895 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.816 -0.969 -3.011 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.422 0.677 -3.467 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.630 -2.788 -4.877 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.995 -2.665 -5.571 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.226 -2.543 -3.810 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.837 0.296 -3.560 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.196 0.641 -5.184 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.596 -1.030 -4.722 1.00 0.00 H new ATOM 489 N PHE A 33 1.360 -1.694 -4.697 1.00 0.00 N ATOM 490 CA PHE A 33 2.410 -2.546 -5.242 1.00 0.00 C ATOM 491 C PHE A 33 2.564 -3.819 -4.414 1.00 0.00 C ATOM 492 O PHE A 33 2.250 -3.839 -3.223 1.00 0.00 O ATOM 493 CB PHE A 33 3.740 -1.789 -5.284 1.00 0.00 C ATOM 494 CG PHE A 33 3.673 -0.504 -6.058 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.538 -0.517 -7.438 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.745 0.717 -5.408 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.477 0.665 -8.153 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.683 1.901 -6.117 1.00 0.00 C ATOM 499 CZ PHE A 33 3.550 1.875 -7.492 1.00 0.00 C ATOM 0 H PHE A 33 1.267 -1.735 -3.682 1.00 0.00 H new ATOM 0 HA PHE A 33 2.125 -2.825 -6.256 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.059 -1.574 -4.264 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.501 -2.432 -5.727 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.480 -1.461 -7.960 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.851 0.744 -4.334 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.372 0.642 -9.228 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.738 2.846 -5.597 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.503 2.799 -8.049 1.00 0.00 H new ATOM 509 N HIS A 34 3.047 -4.879 -5.052 1.00 0.00 N ATOM 510 CA HIS A 34 3.242 -6.156 -4.375 1.00 0.00 C ATOM 511 C HIS A 34 3.890 -5.953 -3.009 1.00 0.00 C ATOM 512 O HIS A 34 4.781 -5.118 -2.850 1.00 0.00 O ATOM 513 CB HIS A 34 4.107 -7.084 -5.230 1.00 0.00 C ATOM 514 CG HIS A 34 3.379 -7.672 -6.399 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.993 -7.964 -7.598 1.00 0.00 N ATOM 516 CD2 HIS A 34 2.080 -8.025 -6.548 1.00 0.00 C ATOM 517 CE1 HIS A 34 3.104 -8.470 -8.435 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.936 -8.517 -7.821 1.00 0.00 N ATOM 0 H HIS A 34 3.311 -4.880 -6.037 1.00 0.00 H new ATOM 0 HA HIS A 34 2.264 -6.615 -4.229 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.972 -6.529 -5.593 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.486 -7.892 -4.605 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.302 -7.936 -5.804 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.299 -8.790 -9.448 1.00 0.00 H new ATOM 0 HE2 HIS A 34 1.067 -8.863 -8.227 1.00 0.00 H new ATOM 526 N THR A 35 3.436 -6.722 -2.023 1.00 0.00 N ATOM 527 CA THR A 35 3.969 -6.625 -0.671 1.00 0.00 C ATOM 528 C THR A 35 5.395 -7.159 -0.603 1.00 0.00 C ATOM 529 O THR A 35 6.127 -6.881 0.347 1.00 0.00 O ATOM 530 CB THR A 35 3.094 -7.398 0.334 1.00 0.00 C ATOM 531 OG1 THR A 35 1.712 -7.264 -0.014 1.00 0.00 O ATOM 532 CG2 THR A 35 3.317 -6.888 1.750 1.00 0.00 C ATOM 0 H THR A 35 2.700 -7.419 -2.137 1.00 0.00 H new ATOM 0 HA THR A 35 3.967 -5.568 -0.405 1.00 0.00 H new ATOM 0 HB THR A 35 3.378 -8.450 0.294 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.163 -7.760 0.629 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.689 -7.449 2.442 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.364 -7.019 2.023 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.058 -5.830 1.801 1.00 0.00 H new ATOM 540 N SER A 36 5.783 -7.927 -1.615 1.00 0.00 N ATOM 541 CA SER A 36 7.122 -8.503 -1.668 1.00 0.00 C ATOM 542 C SER A 36 8.061 -7.621 -2.485 1.00 0.00 C ATOM 543 O SER A 36 9.266 -7.579 -2.236 1.00 0.00 O ATOM 544 CB SER A 36 7.072 -9.909 -2.271 1.00 0.00 C ATOM 545 OG SER A 36 6.452 -9.896 -3.545 1.00 0.00 O ATOM 0 H SER A 36 5.190 -8.165 -2.410 1.00 0.00 H new ATOM 0 HA SER A 36 7.504 -8.565 -0.649 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.083 -10.306 -2.359 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.525 -10.575 -1.604 1.00 0.00 H new ATOM 0 HG SER A 36 6.434 -10.806 -3.909 1.00 0.00 H new ATOM 551 N CYS A 37 7.501 -6.916 -3.461 1.00 0.00 N ATOM 552 CA CYS A 37 8.285 -6.033 -4.316 1.00 0.00 C ATOM 553 C CYS A 37 8.596 -4.720 -3.604 1.00 0.00 C ATOM 554 O CYS A 37 9.649 -4.118 -3.818 1.00 0.00 O ATOM 555 CB CYS A 37 7.536 -5.753 -5.621 1.00 0.00 C ATOM 556 SG CYS A 37 7.303 -7.221 -6.673 1.00 0.00 S ATOM 0 H CYS A 37 6.505 -6.939 -3.680 1.00 0.00 H new ATOM 0 HA CYS A 37 9.226 -6.533 -4.545 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.560 -5.330 -5.384 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.082 -4.997 -6.186 1.00 0.00 H new ATOM 0 HG CYS A 37 6.038 -7.373 -6.932 1.00 0.00 H new ATOM 561 N LEU A 38 7.673 -4.281 -2.755 1.00 0.00 N ATOM 562 CA LEU A 38 7.848 -3.040 -2.009 1.00 0.00 C ATOM 563 C LEU A 38 8.946 -3.185 -0.959 1.00 0.00 C ATOM 564 O LEU A 38 9.915 -2.427 -0.954 1.00 0.00 O ATOM 565 CB LEU A 38 6.533 -2.636 -1.337 1.00 0.00 C ATOM 566 CG LEU A 38 5.513 -1.929 -2.230 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.221 -1.679 -1.468 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.084 -0.622 -2.760 1.00 0.00 C ATOM 0 H LEU A 38 6.796 -4.766 -2.566 1.00 0.00 H new ATOM 0 HA LEU A 38 8.144 -2.261 -2.712 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.067 -3.532 -0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.764 -1.983 -0.495 1.00 0.00 H new ATOM 0 HG LEU A 38 5.291 -2.575 -3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.506 -1.175 -2.119 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.803 -2.630 -1.138 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.426 -1.052 -0.600 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.345 -0.132 -3.394 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.335 0.031 -1.924 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.982 -0.827 -3.343 1.00 0.00 H new ATOM 580 N ARG A 39 8.785 -4.164 -0.075 1.00 0.00 N ATOM 581 CA ARG A 39 9.763 -4.408 0.978 1.00 0.00 C ATOM 582 C ARG A 39 11.136 -4.713 0.385 1.00 0.00 C ATOM 583 O ARG A 39 12.163 -4.499 1.030 1.00 0.00 O ATOM 584 CB ARG A 39 9.310 -5.570 1.865 1.00 0.00 C ATOM 585 CG ARG A 39 7.979 -5.324 2.556 1.00 0.00 C ATOM 586 CD ARG A 39 7.872 -6.110 3.854 1.00 0.00 C ATOM 587 NE ARG A 39 7.108 -5.389 4.869 1.00 0.00 N ATOM 588 CZ ARG A 39 6.930 -5.833 6.108 1.00 0.00 C ATOM 589 NH1 ARG A 39 7.460 -6.990 6.484 1.00 0.00 N ATOM 590 NH2 ARG A 39 6.222 -5.121 6.975 1.00 0.00 N ATOM 0 H ARG A 39 7.988 -4.800 -0.067 1.00 0.00 H new ATOM 0 HA ARG A 39 9.840 -3.505 1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.233 -6.472 1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.073 -5.759 2.620 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.867 -4.260 2.763 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.164 -5.607 1.890 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.397 -7.071 3.658 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.872 -6.320 4.234 1.00 0.00 H new ATOM 0 HE ARG A 39 6.688 -4.496 4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.006 -7.541 5.821 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.322 -7.329 7.436 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.813 -4.231 6.691 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.086 -5.464 7.926 1.00 0.00 H new ATOM 604 N SER A 40 11.146 -5.213 -0.846 1.00 0.00 N ATOM 605 CA SER A 40 12.392 -5.551 -1.524 1.00 0.00 C ATOM 606 C SER A 40 12.898 -4.372 -2.349 1.00 0.00 C ATOM 607 O SER A 40 14.086 -4.283 -2.660 1.00 0.00 O ATOM 608 CB SER A 40 12.192 -6.771 -2.426 1.00 0.00 C ATOM 609 OG SER A 40 12.060 -7.955 -1.658 1.00 0.00 O ATOM 0 H SER A 40 10.305 -5.393 -1.395 1.00 0.00 H new ATOM 0 HA SER A 40 13.138 -5.788 -0.765 1.00 0.00 H new ATOM 0 HB2 SER A 40 11.303 -6.631 -3.041 1.00 0.00 H new ATOM 0 HB3 SER A 40 13.038 -6.867 -3.106 1.00 0.00 H new ATOM 0 HG SER A 40 11.116 -8.214 -1.615 1.00 0.00 H new ATOM 615 N TRP A 41 11.989 -3.470 -2.700 1.00 0.00 N ATOM 616 CA TRP A 41 12.342 -2.296 -3.489 1.00 0.00 C ATOM 617 C TRP A 41 12.991 -1.228 -2.615 1.00 0.00 C ATOM 618 O TRP A 41 14.038 -0.679 -2.962 1.00 0.00 O ATOM 619 CB TRP A 41 11.100 -1.725 -4.176 1.00 0.00 C ATOM 620 CG TRP A 41 11.366 -0.453 -4.923 1.00 0.00 C ATOM 621 CD1 TRP A 41 11.170 0.821 -4.468 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.877 -0.331 -6.255 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.526 1.726 -5.438 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.964 1.046 -6.543 1.00 0.00 C ATOM 625 CE3 TRP A 41 12.270 -1.249 -7.231 1.00 0.00 C ATOM 626 CZ2 TRP A 41 12.427 1.521 -7.767 1.00 0.00 C ATOM 627 CZ3 TRP A 41 12.729 -0.775 -8.445 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.805 0.599 -8.705 1.00 0.00 C ATOM 0 H TRP A 41 11.002 -3.529 -2.451 1.00 0.00 H new ATOM 0 HA TRP A 41 13.060 -2.603 -4.249 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.702 -2.468 -4.868 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.330 -1.543 -3.426 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.791 1.078 -3.490 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.473 2.741 -5.350 1.00 0.00 H new ATOM 0 HE3 TRP A 41 12.216 -2.311 -7.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.486 2.580 -7.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 13.035 -1.477 -9.207 1.00 0.00 H new ATOM 0 HH2 TRP A 41 13.169 0.937 -9.664 1.00 0.00 H new ATOM 639 N PHE A 42 12.363 -0.935 -1.482 1.00 0.00 N ATOM 640 CA PHE A 42 12.880 0.069 -0.558 1.00 0.00 C ATOM 641 C PHE A 42 14.134 -0.437 0.148 1.00 0.00 C ATOM 642 O PHE A 42 14.878 0.342 0.744 1.00 0.00 O ATOM 643 CB PHE A 42 11.813 0.439 0.474 1.00 0.00 C ATOM 644 CG PHE A 42 10.599 1.089 -0.125 1.00 0.00 C ATOM 645 CD1 PHE A 42 9.326 0.688 0.249 1.00 0.00 C ATOM 646 CD2 PHE A 42 10.729 2.100 -1.063 1.00 0.00 C ATOM 647 CE1 PHE A 42 8.206 1.283 -0.300 1.00 0.00 C ATOM 648 CE2 PHE A 42 9.613 2.700 -1.615 1.00 0.00 C ATOM 649 CZ PHE A 42 8.350 2.290 -1.235 1.00 0.00 C ATOM 0 H PHE A 42 11.495 -1.378 -1.181 1.00 0.00 H new ATOM 0 HA PHE A 42 13.142 0.957 -1.133 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.507 -0.461 1.007 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.250 1.113 1.211 1.00 0.00 H new ATOM 0 HD1 PHE A 42 9.208 -0.099 0.979 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.714 2.423 -1.366 1.00 0.00 H new ATOM 0 HE1 PHE A 42 7.220 0.961 0.001 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.728 3.489 -2.343 1.00 0.00 H new ATOM 0 HZ PHE A 42 7.477 2.756 -1.668 1.00 0.00 H new ATOM 659 N GLN A 43 14.360 -1.745 0.078 1.00 0.00 N ATOM 660 CA GLN A 43 15.523 -2.354 0.712 1.00 0.00 C ATOM 661 C GLN A 43 16.773 -1.512 0.478 1.00 0.00 C ATOM 662 O GLN A 43 17.551 -1.270 1.402 1.00 0.00 O ATOM 663 CB GLN A 43 15.739 -3.770 0.175 1.00 0.00 C ATOM 664 CG GLN A 43 15.375 -4.860 1.170 1.00 0.00 C ATOM 665 CD GLN A 43 16.528 -5.803 1.451 1.00 0.00 C ATOM 666 OE1 GLN A 43 17.622 -5.374 1.816 1.00 0.00 O ATOM 667 NE2 GLN A 43 16.288 -7.099 1.280 1.00 0.00 N ATOM 0 H GLN A 43 13.753 -2.403 -0.411 1.00 0.00 H new ATOM 0 HA GLN A 43 15.337 -2.404 1.785 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.144 -3.901 -0.729 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.784 -3.885 -0.112 1.00 0.00 H new ATOM 0 HG2 GLN A 43 15.051 -4.401 2.104 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.530 -5.430 0.785 1.00 0.00 H new ATOM 0 HE21 GLN A 43 15.366 -7.411 0.976 1.00 0.00 H new ATOM 0 HE22 GLN A 43 17.026 -7.781 1.453 1.00 0.00 H new ATOM 676 N ARG A 44 16.961 -1.070 -0.761 1.00 0.00 N ATOM 677 CA ARG A 44 18.118 -0.258 -1.115 1.00 0.00 C ATOM 678 C ARG A 44 17.683 1.115 -1.621 1.00 0.00 C ATOM 679 O ARG A 44 18.486 2.046 -1.685 1.00 0.00 O ATOM 680 CB ARG A 44 18.957 -0.964 -2.183 1.00 0.00 C ATOM 681 CG ARG A 44 19.165 -2.445 -1.912 1.00 0.00 C ATOM 682 CD ARG A 44 20.584 -2.732 -1.449 1.00 0.00 C ATOM 683 NE ARG A 44 21.030 -4.065 -1.845 1.00 0.00 N ATOM 684 CZ ARG A 44 20.761 -5.166 -1.152 1.00 0.00 C ATOM 685 NH1 ARG A 44 20.052 -5.094 -0.035 1.00 0.00 N ATOM 686 NH2 ARG A 44 21.202 -6.343 -1.578 1.00 0.00 N ATOM 0 H ARG A 44 16.327 -1.261 -1.536 1.00 0.00 H new ATOM 0 HA ARG A 44 18.723 -0.122 -0.219 1.00 0.00 H new ATOM 0 HB2 ARG A 44 18.472 -0.845 -3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.929 -0.476 -2.251 1.00 0.00 H new ATOM 0 HG2 ARG A 44 18.458 -2.780 -1.152 1.00 0.00 H new ATOM 0 HG3 ARG A 44 18.954 -3.015 -2.817 1.00 0.00 H new ATOM 0 HD2 ARG A 44 21.259 -1.985 -1.866 1.00 0.00 H new ATOM 0 HD3 ARG A 44 20.637 -2.639 -0.364 1.00 0.00 H new ATOM 0 HE ARG A 44 21.578 -4.156 -2.700 1.00 0.00 H new ATOM 0 HH11 ARG A 44 19.711 -4.191 0.295 1.00 0.00 H new ATOM 0 HH12 ARG A 44 19.847 -5.941 0.495 1.00 0.00 H new ATOM 0 HH21 ARG A 44 21.748 -6.402 -2.438 1.00 0.00 H new ATOM 0 HH22 ARG A 44 20.995 -7.188 -1.046 1.00 0.00 H new ATOM 700 N GLN A 45 16.408 1.232 -1.978 1.00 0.00 N ATOM 701 CA GLN A 45 15.868 2.491 -2.478 1.00 0.00 C ATOM 702 C GLN A 45 14.931 3.126 -1.456 1.00 0.00 C ATOM 703 O GLN A 45 14.623 2.526 -0.427 1.00 0.00 O ATOM 704 CB GLN A 45 15.127 2.263 -3.796 1.00 0.00 C ATOM 705 CG GLN A 45 15.911 2.706 -5.021 1.00 0.00 C ATOM 706 CD GLN A 45 17.187 1.913 -5.215 1.00 0.00 C ATOM 707 OE1 GLN A 45 18.242 2.274 -4.692 1.00 0.00 O ATOM 708 NE2 GLN A 45 17.099 0.823 -5.969 1.00 0.00 N ATOM 0 H GLN A 45 15.730 0.471 -1.930 1.00 0.00 H new ATOM 0 HA GLN A 45 16.701 3.172 -2.651 1.00 0.00 H new ATOM 0 HB2 GLN A 45 14.890 1.203 -3.891 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.179 2.801 -3.768 1.00 0.00 H new ATOM 0 HG2 GLN A 45 15.284 2.601 -5.906 1.00 0.00 H new ATOM 0 HG3 GLN A 45 16.156 3.764 -4.928 1.00 0.00 H new ATOM 0 HE21 GLN A 45 16.205 0.560 -6.383 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.926 0.249 -6.134 1.00 0.00 H new ATOM 717 N GLN A 46 14.484 4.343 -1.748 1.00 0.00 N ATOM 718 CA GLN A 46 13.583 5.060 -0.852 1.00 0.00 C ATOM 719 C GLN A 46 12.645 5.970 -1.639 1.00 0.00 C ATOM 720 O GLN A 46 12.362 7.095 -1.224 1.00 0.00 O ATOM 721 CB GLN A 46 14.382 5.882 0.159 1.00 0.00 C ATOM 722 CG GLN A 46 13.621 6.177 1.441 1.00 0.00 C ATOM 723 CD GLN A 46 14.533 6.303 2.646 1.00 0.00 C ATOM 724 OE1 GLN A 46 15.321 7.244 2.747 1.00 0.00 O ATOM 725 NE2 GLN A 46 14.430 5.353 3.568 1.00 0.00 N ATOM 0 H GLN A 46 14.730 4.853 -2.596 1.00 0.00 H new ATOM 0 HA GLN A 46 12.982 4.325 -0.316 1.00 0.00 H new ATOM 0 HB2 GLN A 46 15.299 5.347 0.406 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.677 6.824 -0.303 1.00 0.00 H new ATOM 0 HG2 GLN A 46 13.056 7.101 1.319 1.00 0.00 H new ATOM 0 HG3 GLN A 46 12.897 5.382 1.620 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.763 4.591 3.443 1.00 0.00 H new ATOM 0 HE22 GLN A 46 15.018 5.385 4.401 1.00 0.00 H new ATOM 734 N THR A 47 12.166 5.477 -2.776 1.00 0.00 N ATOM 735 CA THR A 47 11.261 6.247 -3.621 1.00 0.00 C ATOM 736 C THR A 47 10.260 5.338 -4.326 1.00 0.00 C ATOM 737 O THR A 47 10.594 4.220 -4.722 1.00 0.00 O ATOM 738 CB THR A 47 12.034 7.059 -4.678 1.00 0.00 C ATOM 739 OG1 THR A 47 13.410 6.666 -4.687 1.00 0.00 O ATOM 740 CG2 THR A 47 11.928 8.550 -4.398 1.00 0.00 C ATOM 0 H THR A 47 12.389 4.548 -3.133 1.00 0.00 H new ATOM 0 HA THR A 47 10.725 6.934 -2.966 1.00 0.00 H new ATOM 0 HB THR A 47 11.593 6.857 -5.654 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.894 7.185 -5.363 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.481 9.103 -5.157 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.881 8.851 -4.421 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.346 8.766 -3.415 1.00 0.00 H new ATOM 748 N CYS A 48 9.034 5.824 -4.481 1.00 0.00 N ATOM 749 CA CYS A 48 7.984 5.056 -5.140 1.00 0.00 C ATOM 750 C CYS A 48 8.447 4.563 -6.507 1.00 0.00 C ATOM 751 O CYS A 48 9.093 5.282 -7.269 1.00 0.00 O ATOM 752 CB CYS A 48 6.721 5.907 -5.294 1.00 0.00 C ATOM 753 SG CYS A 48 5.176 5.017 -4.919 1.00 0.00 S ATOM 0 H CYS A 48 8.742 6.747 -4.159 1.00 0.00 H new ATOM 0 HA CYS A 48 7.758 4.190 -4.518 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.797 6.774 -4.637 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.672 6.284 -6.315 1.00 0.00 H new ATOM 0 HG CYS A 48 4.433 5.747 -4.141 1.00 0.00 H new ATOM 758 N PRO A 49 8.111 3.304 -6.826 1.00 0.00 N ATOM 759 CA PRO A 49 8.481 2.685 -8.103 1.00 0.00 C ATOM 760 C PRO A 49 7.725 3.290 -9.281 1.00 0.00 C ATOM 761 O PRO A 49 7.875 2.849 -10.421 1.00 0.00 O ATOM 762 CB PRO A 49 8.088 1.217 -7.913 1.00 0.00 C ATOM 763 CG PRO A 49 7.011 1.244 -6.884 1.00 0.00 C ATOM 764 CD PRO A 49 7.342 2.388 -5.966 1.00 0.00 C ATOM 0 HA PRO A 49 9.536 2.832 -8.336 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.734 0.778 -8.846 1.00 0.00 H new ATOM 0 HB3 PRO A 49 8.937 0.619 -7.582 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.034 1.385 -7.346 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.972 0.303 -6.336 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.442 2.864 -5.576 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.926 2.058 -5.107 1.00 0.00 H new ATOM 772 N THR A 50 6.913 4.303 -9.000 1.00 0.00 N ATOM 773 CA THR A 50 6.133 4.969 -10.035 1.00 0.00 C ATOM 774 C THR A 50 6.197 6.484 -9.884 1.00 0.00 C ATOM 775 O THR A 50 6.483 7.203 -10.842 1.00 0.00 O ATOM 776 CB THR A 50 4.659 4.523 -10.004 1.00 0.00 C ATOM 777 OG1 THR A 50 3.986 4.970 -11.186 1.00 0.00 O ATOM 778 CG2 THR A 50 3.953 5.074 -8.774 1.00 0.00 C ATOM 0 H THR A 50 6.778 4.681 -8.062 1.00 0.00 H new ATOM 0 HA THR A 50 6.571 4.684 -10.992 1.00 0.00 H new ATOM 0 HB THR A 50 4.633 3.434 -9.962 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.050 4.681 -11.159 1.00 0.00 H new ATOM 0 HG21 THR A 50 2.914 4.746 -8.774 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.449 4.708 -7.875 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.990 6.163 -8.791 1.00 0.00 H new ATOM 786 N CYS A 51 5.930 6.965 -8.674 1.00 0.00 N ATOM 787 CA CYS A 51 5.956 8.396 -8.396 1.00 0.00 C ATOM 788 C CYS A 51 7.266 8.794 -7.722 1.00 0.00 C ATOM 789 O CYS A 51 7.507 9.972 -7.457 1.00 0.00 O ATOM 790 CB CYS A 51 4.774 8.787 -7.509 1.00 0.00 C ATOM 791 SG CYS A 51 5.043 8.480 -5.734 1.00 0.00 S ATOM 0 H CYS A 51 5.693 6.384 -7.870 1.00 0.00 H new ATOM 0 HA CYS A 51 5.879 8.927 -9.345 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.558 9.845 -7.655 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.892 8.234 -7.833 1.00 0.00 H new ATOM 0 HG CYS A 51 4.889 7.214 -5.484 1.00 0.00 H new ATOM 796 N ARG A 52 8.109 7.804 -7.448 1.00 0.00 N ATOM 797 CA ARG A 52 9.393 8.050 -6.803 1.00 0.00 C ATOM 798 C ARG A 52 9.287 9.195 -5.800 1.00 0.00 C ATOM 799 O ARG A 52 10.127 10.094 -5.778 1.00 0.00 O ATOM 800 CB ARG A 52 10.460 8.374 -7.851 1.00 0.00 C ATOM 801 CG ARG A 52 11.233 7.156 -8.330 1.00 0.00 C ATOM 802 CD ARG A 52 12.734 7.390 -8.269 1.00 0.00 C ATOM 803 NE ARG A 52 13.238 8.027 -9.483 1.00 0.00 N ATOM 804 CZ ARG A 52 14.504 7.953 -9.881 1.00 0.00 C ATOM 805 NH1 ARG A 52 15.388 7.271 -9.166 1.00 0.00 N ATOM 806 NH2 ARG A 52 14.886 8.559 -10.997 1.00 0.00 N ATOM 0 H ARG A 52 7.926 6.824 -7.663 1.00 0.00 H new ATOM 0 HA ARG A 52 9.681 7.146 -6.267 1.00 0.00 H new ATOM 0 HB2 ARG A 52 9.983 8.851 -8.707 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.160 9.097 -7.433 1.00 0.00 H new ATOM 0 HG2 ARG A 52 10.973 6.294 -7.716 1.00 0.00 H new ATOM 0 HG3 ARG A 52 10.942 6.918 -9.353 1.00 0.00 H new ATOM 0 HD2 ARG A 52 12.969 8.015 -7.407 1.00 0.00 H new ATOM 0 HD3 ARG A 52 13.244 6.438 -8.121 1.00 0.00 H new ATOM 0 HE ARG A 52 12.583 8.558 -10.057 1.00 0.00 H new ATOM 0 HH11 ARG A 52 15.097 6.802 -8.308 1.00 0.00 H new ATOM 0 HH12 ARG A 52 16.359 7.216 -9.474 1.00 0.00 H new ATOM 0 HH21 ARG A 52 14.208 9.083 -11.551 1.00 0.00 H new ATOM 0 HH22 ARG A 52 15.858 8.502 -11.302 1.00 0.00 H new ATOM 820 N MET A 53 8.250 9.152 -4.970 1.00 0.00 N ATOM 821 CA MET A 53 8.036 10.185 -3.963 1.00 0.00 C ATOM 822 C MET A 53 8.300 9.643 -2.563 1.00 0.00 C ATOM 823 O MET A 53 7.599 8.746 -2.091 1.00 0.00 O ATOM 824 CB MET A 53 6.607 10.726 -4.052 1.00 0.00 C ATOM 825 CG MET A 53 6.361 11.942 -3.176 1.00 0.00 C ATOM 826 SD MET A 53 4.606 12.260 -2.904 1.00 0.00 S ATOM 827 CE MET A 53 4.375 11.522 -1.288 1.00 0.00 C ATOM 0 H MET A 53 7.546 8.414 -4.975 1.00 0.00 H new ATOM 0 HA MET A 53 8.737 10.997 -4.157 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.390 10.985 -5.088 1.00 0.00 H new ATOM 0 HB3 MET A 53 5.911 9.937 -3.768 1.00 0.00 H new ATOM 0 HG2 MET A 53 6.853 11.798 -2.214 1.00 0.00 H new ATOM 0 HG3 MET A 53 6.817 12.817 -3.639 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.336 11.638 -0.980 1.00 0.00 H new ATOM 0 HE2 MET A 53 4.624 10.462 -1.333 1.00 0.00 H new ATOM 0 HE3 MET A 53 5.025 12.017 -0.566 1.00 0.00 H new