USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 465 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 33 ASN : amide:sc= -3.53 K(o=-4.4,f=-12!) USER MOD Set 1.2: A 34 GLN : amide:sc= -0.842 K(o=-4.4,f=-8!) USER MOD Set 2.1: A 7 LYS NZ :NH3+ 169:sc= 0.0141 (180deg=-0.262) USER MOD Set 2.2: A 9 SER OG : rot -136:sc= -1.88! USER MOD Single : A 1 LYS N :NH3+ -119:sc= 0.132 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -153:sc= -0.0655 (180deg=-1.19) USER MOD Single : A 4 TYR OH : rot 180:sc=-0.00156 USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.232) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.331) USER MOD Single : A 22 ASN : amide:sc= -1.85 K(o=-1.8,f=-8!) USER MOD Single : A 24 HIS : no HD1:sc= -0.0183 X(o=-0.018,f=-0.36) USER MOD Single : A 26 ASN : amide:sc= -2.61! C(o=-2.6!,f=-5.6!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 66:sc= 0.719 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot -17:sc= 0.978 USER MOD Single : A 55 THR OG1 : rot -43:sc= -3.11! USER MOD Single : A 57 THR OG1 : rot -40:sc= 0.299 USER MOD Single : A 58 TYR OH : rot -88:sc= 0.787 USER MOD Single : A 62 ASN : amide:sc= -0.611 K(o=-0.61,f=-5.3!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0.00895 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.986 9.291 7.669 1.00 0.00 N ATOM 2 CA LYS A 1 1.036 8.466 8.464 1.00 0.00 C ATOM 3 C LYS A 1 1.049 7.030 7.938 1.00 0.00 C ATOM 4 O LYS A 1 1.851 6.671 7.100 1.00 0.00 O ATOM 5 CB LYS A 1 -0.378 9.050 8.339 1.00 0.00 C ATOM 6 CG LYS A 1 -0.946 8.756 6.943 1.00 0.00 C ATOM 7 CD LYS A 1 -2.457 8.989 6.948 1.00 0.00 C ATOM 8 CE LYS A 1 -3.131 8.005 5.988 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.301 7.856 4.758 1.00 0.00 N ATOM 0 H1 LYS A 1 2.726 9.668 8.295 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.423 8.703 6.931 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.473 10.079 7.224 1.00 0.00 H new ATOM 0 HA LYS A 1 1.336 8.471 9.512 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.027 8.620 9.102 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.353 10.126 8.511 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.471 9.399 6.202 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.727 7.727 6.659 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.852 8.858 7.955 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.678 10.014 6.649 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.257 7.037 6.473 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.127 8.362 5.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.911 7.593 3.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.825 8.757 4.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.588 7.114 4.908 1.00 0.00 H new ATOM 25 N GLU A 2 0.158 6.208 8.417 1.00 0.00 N ATOM 26 CA GLU A 2 0.108 4.799 7.940 1.00 0.00 C ATOM 27 C GLU A 2 -0.757 4.728 6.683 1.00 0.00 C ATOM 28 O GLU A 2 -1.679 5.502 6.515 1.00 0.00 O ATOM 29 CB GLU A 2 -0.503 3.919 9.027 1.00 0.00 C ATOM 30 CG GLU A 2 0.047 4.334 10.392 1.00 0.00 C ATOM 31 CD GLU A 2 1.539 4.012 10.463 1.00 0.00 C ATOM 32 OE1 GLU A 2 2.255 4.407 9.557 1.00 0.00 O ATOM 33 OE2 GLU A 2 1.941 3.375 11.422 1.00 0.00 O ATOM 0 H GLU A 2 -0.539 6.452 9.120 1.00 0.00 H new ATOM 0 HA GLU A 2 1.115 4.450 7.713 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.589 4.013 9.017 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.272 2.871 8.834 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.113 5.400 10.551 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.487 3.810 11.185 1.00 0.00 H new ATOM 40 N GLY A 3 -0.476 3.815 5.791 1.00 0.00 N ATOM 41 CA GLY A 3 -1.300 3.724 4.556 1.00 0.00 C ATOM 42 C GLY A 3 -1.323 2.286 4.047 1.00 0.00 C ATOM 43 O GLY A 3 -0.460 1.868 3.300 1.00 0.00 O ATOM 0 H GLY A 3 0.281 3.136 5.865 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.316 4.062 4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.894 4.383 3.789 1.00 0.00 H new ATOM 47 N TYR A 4 -2.312 1.524 4.430 1.00 0.00 N ATOM 48 CA TYR A 4 -2.393 0.119 3.949 1.00 0.00 C ATOM 49 C TYR A 4 -2.720 0.132 2.457 1.00 0.00 C ATOM 50 O TYR A 4 -3.870 0.209 2.074 1.00 0.00 O ATOM 51 CB TYR A 4 -3.508 -0.619 4.692 1.00 0.00 C ATOM 52 CG TYR A 4 -2.923 -1.673 5.605 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.805 -2.413 5.203 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.511 -1.916 6.854 1.00 0.00 C ATOM 55 CE1 TYR A 4 -1.273 -3.395 6.049 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.981 -2.900 7.698 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.863 -3.638 7.297 1.00 0.00 C ATOM 58 OH TYR A 4 -1.344 -4.609 8.129 1.00 0.00 O ATOM 0 H TYR A 4 -3.065 1.815 5.054 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.443 -0.384 4.128 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.097 0.090 5.274 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.185 -1.084 3.976 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.352 -2.227 4.240 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.373 -1.344 7.166 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.409 -3.964 5.740 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.436 -3.089 8.659 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.870 -4.648 8.955 1.00 0.00 H new ATOM 68 N LEU A 5 -1.720 0.065 1.610 1.00 0.00 N ATOM 69 CA LEU A 5 -1.985 0.077 0.139 1.00 0.00 C ATOM 70 C LEU A 5 -3.215 -0.778 -0.151 1.00 0.00 C ATOM 71 O LEU A 5 -3.392 -1.820 0.432 1.00 0.00 O ATOM 72 CB LEU A 5 -0.780 -0.500 -0.604 1.00 0.00 C ATOM 73 CG LEU A 5 0.316 0.558 -0.702 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.556 -0.050 -1.360 1.00 0.00 C ATOM 75 CD2 LEU A 5 -0.186 1.729 -1.548 1.00 0.00 C ATOM 0 H LEU A 5 -0.737 0.003 1.874 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.157 1.100 -0.194 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.405 -1.380 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.076 -0.825 -1.601 1.00 0.00 H new ATOM 0 HG LEU A 5 0.572 0.911 0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.338 0.706 -1.430 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.913 -0.887 -0.760 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.302 -0.402 -2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.594 2.487 -1.620 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.440 1.374 -2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.070 2.162 -1.081 1.00 0.00 H new ATOM 87 N VAL A 6 -4.071 -0.340 -1.035 1.00 0.00 N ATOM 88 CA VAL A 6 -5.297 -1.137 -1.342 1.00 0.00 C ATOM 89 C VAL A 6 -5.277 -1.565 -2.813 1.00 0.00 C ATOM 90 O VAL A 6 -4.369 -1.234 -3.552 1.00 0.00 O ATOM 91 CB VAL A 6 -6.548 -0.285 -1.076 1.00 0.00 C ATOM 92 CG1 VAL A 6 -7.694 -1.188 -0.618 1.00 0.00 C ATOM 93 CG2 VAL A 6 -6.250 0.743 0.019 1.00 0.00 C ATOM 0 H VAL A 6 -3.976 0.531 -1.557 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.318 -2.022 -0.706 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.831 0.231 -1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.581 -0.583 -0.430 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.913 -1.921 -1.395 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.406 -1.705 0.297 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.139 1.345 0.205 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.964 0.226 0.935 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.434 1.391 -0.302 1.00 0.00 H new ATOM 103 N LYS A 7 -6.271 -2.295 -3.246 1.00 0.00 N ATOM 104 CA LYS A 7 -6.304 -2.738 -4.669 1.00 0.00 C ATOM 105 C LYS A 7 -6.900 -1.622 -5.530 1.00 0.00 C ATOM 106 O LYS A 7 -8.101 -1.558 -5.745 1.00 0.00 O ATOM 107 CB LYS A 7 -7.156 -4.002 -4.797 1.00 0.00 C ATOM 108 CG LYS A 7 -6.526 -4.934 -5.835 1.00 0.00 C ATOM 109 CD LYS A 7 -6.886 -6.383 -5.509 1.00 0.00 C ATOM 110 CE LYS A 7 -8.407 -6.536 -5.478 1.00 0.00 C ATOM 111 NZ LYS A 7 -8.958 -6.316 -6.844 1.00 0.00 N ATOM 0 H LYS A 7 -7.059 -2.603 -2.677 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.291 -2.957 -5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.226 -4.506 -3.833 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.172 -3.741 -5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.881 -4.676 -6.833 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.443 -4.810 -5.840 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.458 -7.052 -6.255 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.462 -6.666 -4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.676 -7.531 -5.122 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.841 -5.820 -4.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.958 -6.600 -6.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.879 -5.309 -7.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.422 -6.885 -7.530 1.00 0.00 H new ATOM 125 N LYS A 8 -6.061 -0.740 -6.014 1.00 0.00 N ATOM 126 CA LYS A 8 -6.536 0.396 -6.858 1.00 0.00 C ATOM 127 C LYS A 8 -7.678 -0.053 -7.769 1.00 0.00 C ATOM 128 O LYS A 8 -8.676 0.626 -7.899 1.00 0.00 O ATOM 129 CB LYS A 8 -5.376 0.899 -7.723 1.00 0.00 C ATOM 130 CG LYS A 8 -5.842 2.085 -8.570 1.00 0.00 C ATOM 131 CD LYS A 8 -5.730 3.372 -7.751 1.00 0.00 C ATOM 132 CE LYS A 8 -6.877 4.313 -8.118 1.00 0.00 C ATOM 133 NZ LYS A 8 -6.838 4.599 -9.580 1.00 0.00 N ATOM 0 H LYS A 8 -5.053 -0.761 -5.857 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.896 1.192 -6.206 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.540 1.198 -7.090 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.017 0.098 -8.368 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.235 2.162 -9.472 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.873 1.934 -8.891 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.762 3.142 -6.686 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.773 3.856 -7.944 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.832 3.861 -7.851 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.795 5.241 -7.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.441 5.420 -9.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.860 4.806 -9.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.185 3.771 -10.105 1.00 0.00 H new ATOM 147 N SER A 9 -7.537 -1.185 -8.408 1.00 0.00 N ATOM 148 CA SER A 9 -8.616 -1.667 -9.318 1.00 0.00 C ATOM 149 C SER A 9 -9.976 -1.425 -8.670 1.00 0.00 C ATOM 150 O SER A 9 -10.713 -0.545 -9.064 1.00 0.00 O ATOM 151 CB SER A 9 -8.433 -3.160 -9.584 1.00 0.00 C ATOM 152 OG SER A 9 -7.852 -3.773 -8.442 1.00 0.00 O ATOM 0 H SER A 9 -6.723 -1.795 -8.339 1.00 0.00 H new ATOM 0 HA SER A 9 -8.563 -1.124 -10.261 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.395 -3.621 -9.809 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.796 -3.310 -10.455 1.00 0.00 H new ATOM 0 HG SER A 9 -7.145 -4.389 -8.726 1.00 0.00 H new ATOM 158 N ASP A 10 -10.311 -2.198 -7.673 1.00 0.00 N ATOM 159 CA ASP A 10 -11.625 -2.012 -6.989 1.00 0.00 C ATOM 160 C ASP A 10 -11.972 -3.274 -6.202 1.00 0.00 C ATOM 161 O ASP A 10 -13.029 -3.847 -6.373 1.00 0.00 O ATOM 162 CB ASP A 10 -12.721 -1.755 -8.027 1.00 0.00 C ATOM 163 CG ASP A 10 -12.525 -2.691 -9.220 1.00 0.00 C ATOM 164 OD1 ASP A 10 -12.540 -3.892 -9.015 1.00 0.00 O ATOM 165 OD2 ASP A 10 -12.363 -2.189 -10.321 1.00 0.00 O ATOM 0 H ASP A 10 -9.732 -2.951 -7.301 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.557 -1.159 -6.313 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.703 -1.917 -7.582 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.688 -0.717 -8.357 1.00 0.00 H new ATOM 170 N GLY A 11 -11.097 -3.718 -5.342 1.00 0.00 N ATOM 171 CA GLY A 11 -11.402 -4.947 -4.559 1.00 0.00 C ATOM 172 C GLY A 11 -11.273 -4.654 -3.066 1.00 0.00 C ATOM 173 O GLY A 11 -12.120 -4.017 -2.469 1.00 0.00 O ATOM 0 H GLY A 11 -10.193 -3.287 -5.149 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -12.411 -5.293 -4.785 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.720 -5.748 -4.842 1.00 0.00 H new ATOM 177 N CYS A 12 -10.222 -5.116 -2.456 1.00 0.00 N ATOM 178 CA CYS A 12 -10.036 -4.870 -1.000 1.00 0.00 C ATOM 179 C CYS A 12 -8.570 -4.513 -0.736 1.00 0.00 C ATOM 180 O CYS A 12 -7.835 -4.184 -1.644 1.00 0.00 O ATOM 181 CB CYS A 12 -10.412 -6.137 -0.224 1.00 0.00 C ATOM 182 SG CYS A 12 -12.185 -6.111 0.148 1.00 0.00 S ATOM 0 H CYS A 12 -9.480 -5.655 -2.903 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.672 -4.047 -0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.165 -7.022 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.836 -6.195 0.700 1.00 0.00 H new ATOM 187 N LYS A 13 -8.138 -4.564 0.496 1.00 0.00 N ATOM 188 CA LYS A 13 -6.721 -4.219 0.794 1.00 0.00 C ATOM 189 C LYS A 13 -5.802 -4.873 -0.241 1.00 0.00 C ATOM 190 O LYS A 13 -6.126 -5.889 -0.824 1.00 0.00 O ATOM 191 CB LYS A 13 -6.353 -4.711 2.203 1.00 0.00 C ATOM 192 CG LYS A 13 -6.199 -6.239 2.209 1.00 0.00 C ATOM 193 CD LYS A 13 -7.405 -6.874 2.898 1.00 0.00 C ATOM 194 CE LYS A 13 -8.164 -7.736 1.889 1.00 0.00 C ATOM 195 NZ LYS A 13 -7.761 -9.162 2.050 1.00 0.00 N ATOM 0 H LYS A 13 -8.703 -4.828 1.303 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.597 -3.137 0.749 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.424 -4.243 2.528 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.125 -4.413 2.913 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.114 -6.610 1.188 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.282 -6.520 2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.078 -7.483 3.741 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.060 -6.100 3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.238 -7.631 2.041 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.951 -7.399 0.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.277 -9.748 1.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.738 -9.255 1.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.986 -9.479 3.015 1.00 0.00 H new ATOM 209 N TYR A 14 -4.659 -4.301 -0.466 1.00 0.00 N ATOM 210 CA TYR A 14 -3.707 -4.879 -1.446 1.00 0.00 C ATOM 211 C TYR A 14 -2.890 -5.959 -0.743 1.00 0.00 C ATOM 212 O TYR A 14 -2.220 -5.702 0.238 1.00 0.00 O ATOM 213 CB TYR A 14 -2.779 -3.769 -1.945 1.00 0.00 C ATOM 214 CG TYR A 14 -2.230 -4.091 -3.326 1.00 0.00 C ATOM 215 CD1 TYR A 14 -2.542 -5.304 -3.965 1.00 0.00 C ATOM 216 CD2 TYR A 14 -1.404 -3.161 -3.970 1.00 0.00 C ATOM 217 CE1 TYR A 14 -2.029 -5.575 -5.240 1.00 0.00 C ATOM 218 CE2 TYR A 14 -0.895 -3.435 -5.245 1.00 0.00 C ATOM 219 CZ TYR A 14 -1.207 -4.640 -5.880 1.00 0.00 C ATOM 220 OH TYR A 14 -0.705 -4.907 -7.138 1.00 0.00 O ATOM 0 H TYR A 14 -4.339 -3.448 -0.008 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.239 -5.312 -2.293 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.322 -2.825 -1.978 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.954 -3.638 -1.244 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.177 -6.026 -3.473 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.159 -2.230 -3.481 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.268 -6.507 -5.730 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.260 -2.714 -5.739 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.155 -4.153 -7.437 1.00 0.00 H new ATOM 230 N ASP A 15 -2.950 -7.167 -1.217 1.00 0.00 N ATOM 231 CA ASP A 15 -2.189 -8.255 -0.552 1.00 0.00 C ATOM 232 C ASP A 15 -0.816 -8.414 -1.207 1.00 0.00 C ATOM 233 O ASP A 15 -0.550 -7.893 -2.270 1.00 0.00 O ATOM 234 CB ASP A 15 -2.994 -9.567 -0.662 1.00 0.00 C ATOM 235 CG ASP A 15 -2.058 -10.785 -0.758 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.463 -10.969 -1.807 1.00 0.00 O ATOM 237 OD2 ASP A 15 -1.957 -11.509 0.218 1.00 0.00 O ATOM 0 H ASP A 15 -3.492 -7.449 -2.034 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.038 -8.009 0.499 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.645 -9.672 0.206 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.638 -9.529 -1.540 1.00 0.00 H new ATOM 242 N CYS A 16 0.041 -9.156 -0.570 1.00 0.00 N ATOM 243 CA CYS A 16 1.400 -9.397 -1.127 1.00 0.00 C ATOM 244 C CYS A 16 1.690 -10.896 -1.048 1.00 0.00 C ATOM 245 O CYS A 16 0.787 -11.709 -1.049 1.00 0.00 O ATOM 246 CB CYS A 16 2.452 -8.606 -0.324 1.00 0.00 C ATOM 247 SG CYS A 16 2.787 -9.428 1.263 1.00 0.00 S ATOM 0 H CYS A 16 -0.143 -9.612 0.324 1.00 0.00 H new ATOM 0 HA CYS A 16 1.445 -9.063 -2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.373 -8.525 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.096 -7.591 -0.147 1.00 0.00 H new ATOM 252 N PHE A 17 2.932 -11.276 -0.977 1.00 0.00 N ATOM 253 CA PHE A 17 3.249 -12.724 -0.896 1.00 0.00 C ATOM 254 C PHE A 17 4.404 -12.951 0.078 1.00 0.00 C ATOM 255 O PHE A 17 4.206 -13.101 1.268 1.00 0.00 O ATOM 256 CB PHE A 17 3.646 -13.221 -2.280 1.00 0.00 C ATOM 257 CG PHE A 17 4.218 -14.614 -2.173 1.00 0.00 C ATOM 258 CD1 PHE A 17 3.501 -15.617 -1.510 1.00 0.00 C ATOM 259 CD2 PHE A 17 5.468 -14.899 -2.733 1.00 0.00 C ATOM 260 CE1 PHE A 17 4.036 -16.907 -1.409 1.00 0.00 C ATOM 261 CE2 PHE A 17 6.003 -16.188 -2.632 1.00 0.00 C ATOM 262 CZ PHE A 17 5.286 -17.193 -1.970 1.00 0.00 C ATOM 0 H PHE A 17 3.737 -10.650 -0.972 1.00 0.00 H new ATOM 0 HA PHE A 17 2.374 -13.269 -0.541 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.778 -13.223 -2.940 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.381 -12.548 -2.722 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.537 -15.396 -1.077 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.020 -14.124 -3.243 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.484 -17.682 -0.898 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.968 -16.408 -3.064 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.698 -18.188 -1.893 1.00 0.00 H new ATOM 272 N TRP A 18 5.611 -12.984 -0.417 1.00 0.00 N ATOM 273 CA TRP A 18 6.768 -13.206 0.474 1.00 0.00 C ATOM 274 C TRP A 18 6.873 -12.050 1.467 1.00 0.00 C ATOM 275 O TRP A 18 6.757 -10.896 1.106 1.00 0.00 O ATOM 276 CB TRP A 18 8.035 -13.282 -0.371 1.00 0.00 C ATOM 277 CG TRP A 18 9.101 -14.002 0.384 1.00 0.00 C ATOM 278 CD1 TRP A 18 10.385 -13.609 0.450 1.00 0.00 C ATOM 279 CD2 TRP A 18 9.004 -15.228 1.172 1.00 0.00 C ATOM 280 NE1 TRP A 18 11.090 -14.506 1.234 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.281 -15.522 1.702 1.00 0.00 C ATOM 282 CE3 TRP A 18 7.942 -16.106 1.479 1.00 0.00 C ATOM 283 CZ2 TRP A 18 10.502 -16.640 2.505 1.00 0.00 C ATOM 284 CZ3 TRP A 18 8.165 -17.235 2.289 1.00 0.00 C ATOM 285 CH2 TRP A 18 9.444 -17.499 2.801 1.00 0.00 C ATOM 0 H TRP A 18 5.839 -12.866 -1.404 1.00 0.00 H new ATOM 0 HA TRP A 18 6.642 -14.138 1.025 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.828 -13.798 -1.308 1.00 0.00 H new ATOM 0 HB3 TRP A 18 8.373 -12.278 -0.628 1.00 0.00 H new ATOM 0 HD1 TRP A 18 10.799 -12.735 -0.031 1.00 0.00 H new ATOM 0 HE1 TRP A 18 12.086 -14.426 1.441 1.00 0.00 H new ATOM 0 HE3 TRP A 18 6.954 -15.910 1.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 11.489 -16.840 2.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.347 -17.902 2.518 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.609 -18.366 3.423 1.00 0.00 H new ATOM 296 N LEU A 19 7.085 -12.352 2.717 1.00 0.00 N ATOM 297 CA LEU A 19 7.190 -11.274 3.739 1.00 0.00 C ATOM 298 C LEU A 19 8.579 -10.639 3.678 1.00 0.00 C ATOM 299 O LEU A 19 9.544 -11.266 3.286 1.00 0.00 O ATOM 300 CB LEU A 19 6.963 -11.871 5.130 1.00 0.00 C ATOM 301 CG LEU A 19 5.517 -12.354 5.244 1.00 0.00 C ATOM 302 CD1 LEU A 19 5.233 -12.797 6.681 1.00 0.00 C ATOM 303 CD2 LEU A 19 4.573 -11.213 4.869 1.00 0.00 C ATOM 0 H LEU A 19 7.190 -13.301 3.076 1.00 0.00 H new ATOM 0 HA LEU A 19 6.437 -10.512 3.540 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.650 -12.701 5.299 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.170 -11.125 5.897 1.00 0.00 H new ATOM 0 HG LEU A 19 5.362 -13.196 4.570 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.202 -13.141 6.759 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.907 -13.609 6.951 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.387 -11.957 7.358 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.541 -11.554 4.949 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.731 -10.373 5.545 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.772 -10.897 3.845 1.00 0.00 H new ATOM 315 N GLY A 20 8.687 -9.400 4.065 1.00 0.00 N ATOM 316 CA GLY A 20 10.014 -8.723 4.032 1.00 0.00 C ATOM 317 C GLY A 20 10.022 -7.672 2.925 1.00 0.00 C ATOM 318 O GLY A 20 8.989 -7.180 2.514 1.00 0.00 O ATOM 0 H GLY A 20 7.915 -8.826 4.403 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.219 -8.254 4.994 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.803 -9.455 3.859 1.00 0.00 H new ATOM 322 N LYS A 21 11.179 -7.320 2.437 1.00 0.00 N ATOM 323 CA LYS A 21 11.248 -6.298 1.357 1.00 0.00 C ATOM 324 C LYS A 21 10.392 -6.752 0.172 1.00 0.00 C ATOM 325 O LYS A 21 10.539 -7.849 -0.330 1.00 0.00 O ATOM 326 CB LYS A 21 12.702 -6.122 0.908 1.00 0.00 C ATOM 327 CG LYS A 21 13.293 -7.478 0.520 1.00 0.00 C ATOM 328 CD LYS A 21 14.701 -7.608 1.107 1.00 0.00 C ATOM 329 CE LYS A 21 15.480 -8.674 0.336 1.00 0.00 C ATOM 330 NZ LYS A 21 14.698 -9.942 0.313 1.00 0.00 N ATOM 0 H LYS A 21 12.078 -7.695 2.739 1.00 0.00 H new ATOM 0 HA LYS A 21 10.871 -5.346 1.732 1.00 0.00 H new ATOM 0 HB2 LYS A 21 12.750 -5.438 0.060 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.289 -5.676 1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.658 -8.283 0.890 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.330 -7.574 -0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 21 15.220 -6.651 1.050 1.00 0.00 H new ATOM 0 HD3 LYS A 21 14.643 -7.877 2.162 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.672 -8.334 -0.682 1.00 0.00 H new ATOM 0 HE3 LYS A 21 16.450 -8.841 0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 15.331 -10.736 0.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.264 -10.099 1.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.953 -9.877 -0.410 1.00 0.00 H new ATOM 344 N ASN A 22 9.492 -5.917 -0.272 1.00 0.00 N ATOM 345 CA ASN A 22 8.619 -6.297 -1.418 1.00 0.00 C ATOM 346 C ASN A 22 9.321 -5.960 -2.735 1.00 0.00 C ATOM 347 O ASN A 22 10.229 -5.156 -2.777 1.00 0.00 O ATOM 348 CB ASN A 22 7.303 -5.521 -1.332 1.00 0.00 C ATOM 349 CG ASN A 22 6.223 -6.413 -0.719 1.00 0.00 C ATOM 350 OD1 ASN A 22 5.145 -6.543 -1.264 1.00 0.00 O ATOM 351 ND2 ASN A 22 6.466 -7.039 0.399 1.00 0.00 N ATOM 0 H ASN A 22 9.324 -4.987 0.111 1.00 0.00 H new ATOM 0 HA ASN A 22 8.418 -7.368 -1.379 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.436 -4.625 -0.726 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.997 -5.192 -2.325 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.752 -7.637 0.815 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.371 -6.931 0.858 1.00 0.00 H new ATOM 358 N GLU A 23 8.905 -6.570 -3.811 1.00 0.00 N ATOM 359 CA GLU A 23 9.547 -6.285 -5.124 1.00 0.00 C ATOM 360 C GLU A 23 8.868 -5.078 -5.773 1.00 0.00 C ATOM 361 O GLU A 23 9.389 -3.980 -5.761 1.00 0.00 O ATOM 362 CB GLU A 23 9.408 -7.504 -6.038 1.00 0.00 C ATOM 363 CG GLU A 23 10.798 -8.001 -6.443 1.00 0.00 C ATOM 364 CD GLU A 23 11.188 -7.386 -7.788 1.00 0.00 C ATOM 365 OE1 GLU A 23 11.671 -6.266 -7.788 1.00 0.00 O ATOM 366 OE2 GLU A 23 10.995 -8.045 -8.797 1.00 0.00 O ATOM 0 H GLU A 23 8.148 -7.253 -3.837 1.00 0.00 H new ATOM 0 HA GLU A 23 10.604 -6.067 -4.971 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.862 -8.296 -5.525 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.831 -7.243 -6.925 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.529 -7.730 -5.681 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.801 -9.089 -6.514 1.00 0.00 H new ATOM 373 N HIS A 24 7.707 -5.270 -6.342 1.00 0.00 N ATOM 374 CA HIS A 24 7.000 -4.130 -6.990 1.00 0.00 C ATOM 375 C HIS A 24 6.285 -3.301 -5.923 1.00 0.00 C ATOM 376 O HIS A 24 6.005 -2.134 -6.117 1.00 0.00 O ATOM 377 CB HIS A 24 5.985 -4.664 -8.004 1.00 0.00 C ATOM 378 CG HIS A 24 6.683 -4.913 -9.314 1.00 0.00 C ATOM 379 ND1 HIS A 24 7.982 -5.393 -9.376 1.00 0.00 N ATOM 380 CD2 HIS A 24 6.281 -4.743 -10.617 1.00 0.00 C ATOM 381 CE1 HIS A 24 8.315 -5.494 -10.676 1.00 0.00 C ATOM 382 NE2 HIS A 24 7.314 -5.110 -11.475 1.00 0.00 N ATOM 0 H HIS A 24 7.220 -6.165 -6.385 1.00 0.00 H new ATOM 0 HA HIS A 24 7.723 -3.500 -7.508 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.535 -5.586 -7.636 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.176 -3.947 -8.139 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.312 -4.380 -10.928 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.274 -5.843 -11.031 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.308 -5.090 -12.495 1.00 0.00 H new ATOM 390 N CYS A 25 5.997 -3.888 -4.792 1.00 0.00 N ATOM 391 CA CYS A 25 5.315 -3.118 -3.714 1.00 0.00 C ATOM 392 C CYS A 25 6.331 -2.182 -3.063 1.00 0.00 C ATOM 393 O CYS A 25 5.984 -1.178 -2.476 1.00 0.00 O ATOM 394 CB CYS A 25 4.751 -4.079 -2.659 1.00 0.00 C ATOM 395 SG CYS A 25 3.172 -3.435 -2.043 1.00 0.00 S ATOM 0 H CYS A 25 6.203 -4.862 -4.570 1.00 0.00 H new ATOM 0 HA CYS A 25 4.493 -2.541 -4.139 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.609 -5.069 -3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.458 -4.189 -1.836 1.00 0.00 H new ATOM 400 N ASN A 26 7.593 -2.504 -3.173 1.00 0.00 N ATOM 401 CA ASN A 26 8.645 -1.636 -2.574 1.00 0.00 C ATOM 402 C ASN A 26 8.829 -0.396 -3.453 1.00 0.00 C ATOM 403 O ASN A 26 8.993 0.704 -2.965 1.00 0.00 O ATOM 404 CB ASN A 26 9.964 -2.416 -2.499 1.00 0.00 C ATOM 405 CG ASN A 26 11.079 -1.499 -1.988 1.00 0.00 C ATOM 406 OD1 ASN A 26 10.961 -0.291 -2.036 1.00 0.00 O ATOM 407 ND2 ASN A 26 12.166 -2.027 -1.496 1.00 0.00 N ATOM 0 H ASN A 26 7.940 -3.334 -3.654 1.00 0.00 H new ATOM 0 HA ASN A 26 8.349 -1.332 -1.570 1.00 0.00 H new ATOM 0 HB2 ASN A 26 9.853 -3.274 -1.836 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.223 -2.806 -3.483 1.00 0.00 H new ATOM 0 HD21 ASN A 26 12.915 -1.426 -1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.267 -3.041 -1.455 1.00 0.00 H new ATOM 414 N THR A 27 8.802 -0.566 -4.747 1.00 0.00 N ATOM 415 CA THR A 27 8.974 0.600 -5.658 1.00 0.00 C ATOM 416 C THR A 27 7.675 1.410 -5.702 1.00 0.00 C ATOM 417 O THR A 27 7.682 2.600 -5.948 1.00 0.00 O ATOM 418 CB THR A 27 9.315 0.101 -7.069 1.00 0.00 C ATOM 419 OG1 THR A 27 10.469 -0.735 -7.018 1.00 0.00 O ATOM 420 CG2 THR A 27 9.593 1.296 -7.981 1.00 0.00 C ATOM 0 H THR A 27 8.668 -1.464 -5.213 1.00 0.00 H new ATOM 0 HA THR A 27 9.783 1.232 -5.291 1.00 0.00 H new ATOM 0 HB THR A 27 8.473 -0.469 -7.462 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.683 -1.053 -7.920 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.835 0.941 -8.983 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.710 1.933 -8.026 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.433 1.868 -7.586 1.00 0.00 H new ATOM 428 N GLU A 28 6.558 0.773 -5.463 1.00 0.00 N ATOM 429 CA GLU A 28 5.258 1.503 -5.492 1.00 0.00 C ATOM 430 C GLU A 28 5.126 2.366 -4.236 1.00 0.00 C ATOM 431 O GLU A 28 4.339 3.289 -4.186 1.00 0.00 O ATOM 432 CB GLU A 28 4.106 0.495 -5.536 1.00 0.00 C ATOM 433 CG GLU A 28 3.191 0.820 -6.718 1.00 0.00 C ATOM 434 CD GLU A 28 1.808 0.207 -6.481 1.00 0.00 C ATOM 435 OE1 GLU A 28 1.188 0.554 -5.489 1.00 0.00 O ATOM 436 OE2 GLU A 28 1.393 -0.599 -7.297 1.00 0.00 O ATOM 0 H GLU A 28 6.491 -0.222 -5.249 1.00 0.00 H new ATOM 0 HA GLU A 28 5.222 2.139 -6.377 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.498 -0.518 -5.633 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.541 0.531 -4.604 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.105 1.900 -6.838 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.620 0.429 -7.641 1.00 0.00 H new ATOM 443 N CYS A 29 5.886 2.069 -3.217 1.00 0.00 N ATOM 444 CA CYS A 29 5.798 2.872 -1.963 1.00 0.00 C ATOM 445 C CYS A 29 6.905 3.930 -1.953 1.00 0.00 C ATOM 446 O CYS A 29 6.692 5.062 -1.569 1.00 0.00 O ATOM 447 CB CYS A 29 5.965 1.947 -0.753 1.00 0.00 C ATOM 448 SG CYS A 29 5.176 2.697 0.694 1.00 0.00 S ATOM 0 H CYS A 29 6.563 1.306 -3.198 1.00 0.00 H new ATOM 0 HA CYS A 29 4.827 3.364 -1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.518 0.975 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.023 1.776 -0.556 1.00 0.00 H new ATOM 453 N LYS A 30 8.087 3.567 -2.373 1.00 0.00 N ATOM 454 CA LYS A 30 9.207 4.548 -2.388 1.00 0.00 C ATOM 455 C LYS A 30 9.088 5.446 -3.623 1.00 0.00 C ATOM 456 O LYS A 30 9.923 6.293 -3.868 1.00 0.00 O ATOM 457 CB LYS A 30 10.541 3.798 -2.430 1.00 0.00 C ATOM 458 CG LYS A 30 11.692 4.778 -2.190 1.00 0.00 C ATOM 459 CD LYS A 30 12.822 4.494 -3.182 1.00 0.00 C ATOM 460 CE LYS A 30 14.125 4.260 -2.416 1.00 0.00 C ATOM 461 NZ LYS A 30 15.269 4.794 -3.208 1.00 0.00 N ATOM 0 H LYS A 30 8.324 2.633 -2.706 1.00 0.00 H new ATOM 0 HA LYS A 30 9.162 5.162 -1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.553 3.015 -1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.663 3.308 -3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.341 5.803 -2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.059 4.681 -1.168 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.580 3.619 -3.785 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.937 5.333 -3.869 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.081 4.751 -1.444 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.264 3.195 -2.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.155 4.635 -2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.314 4.306 -4.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.137 5.814 -3.364 1.00 0.00 H new ATOM 475 N ALA A 31 8.056 5.268 -4.404 1.00 0.00 N ATOM 476 CA ALA A 31 7.889 6.115 -5.620 1.00 0.00 C ATOM 477 C ALA A 31 7.968 7.591 -5.223 1.00 0.00 C ATOM 478 O ALA A 31 7.657 7.960 -4.108 1.00 0.00 O ATOM 479 CB ALA A 31 6.528 5.829 -6.257 1.00 0.00 C ATOM 0 H ALA A 31 7.323 4.575 -4.253 1.00 0.00 H new ATOM 0 HA ALA A 31 8.679 5.887 -6.336 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.405 6.448 -7.146 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.471 4.777 -6.536 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.737 6.058 -5.543 1.00 0.00 H new ATOM 485 N LYS A 32 8.382 8.440 -6.127 1.00 0.00 N ATOM 486 CA LYS A 32 8.479 9.889 -5.793 1.00 0.00 C ATOM 487 C LYS A 32 7.076 10.494 -5.727 1.00 0.00 C ATOM 488 O LYS A 32 6.893 11.620 -5.308 1.00 0.00 O ATOM 489 CB LYS A 32 9.301 10.609 -6.866 1.00 0.00 C ATOM 490 CG LYS A 32 8.690 10.346 -8.245 1.00 0.00 C ATOM 491 CD LYS A 32 9.680 9.555 -9.103 1.00 0.00 C ATOM 492 CE LYS A 32 10.613 10.525 -9.834 1.00 0.00 C ATOM 493 NZ LYS A 32 10.023 10.884 -11.155 1.00 0.00 N ATOM 0 H LYS A 32 8.656 8.193 -7.078 1.00 0.00 H new ATOM 0 HA LYS A 32 8.968 10.006 -4.826 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.322 11.680 -6.665 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.333 10.260 -6.842 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.758 9.790 -8.141 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.445 11.290 -8.731 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.261 8.878 -8.476 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.142 8.939 -9.823 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.763 11.423 -9.235 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.593 10.068 -9.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.657 11.543 -11.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.902 10.024 -11.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.098 11.337 -11.011 1.00 0.00 H new ATOM 507 N ASN A 33 6.083 9.752 -6.131 1.00 0.00 N ATOM 508 CA ASN A 33 4.689 10.280 -6.088 1.00 0.00 C ATOM 509 C ASN A 33 4.061 9.931 -4.739 1.00 0.00 C ATOM 510 O ASN A 33 2.862 10.017 -4.557 1.00 0.00 O ATOM 511 CB ASN A 33 3.868 9.651 -7.215 1.00 0.00 C ATOM 512 CG ASN A 33 4.173 8.154 -7.296 1.00 0.00 C ATOM 513 OD1 ASN A 33 4.302 7.492 -6.285 1.00 0.00 O ATOM 514 ND2 ASN A 33 4.295 7.588 -8.466 1.00 0.00 N ATOM 0 H ASN A 33 6.176 8.802 -6.490 1.00 0.00 H new ATOM 0 HA ASN A 33 4.703 11.362 -6.215 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.804 9.807 -7.035 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.104 10.133 -8.164 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.498 6.591 -8.531 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.187 8.143 -9.315 1.00 0.00 H new ATOM 521 N GLN A 34 4.866 9.540 -3.790 1.00 0.00 N ATOM 522 CA GLN A 34 4.329 9.187 -2.447 1.00 0.00 C ATOM 523 C GLN A 34 5.131 9.934 -1.378 1.00 0.00 C ATOM 524 O GLN A 34 4.577 10.561 -0.498 1.00 0.00 O ATOM 525 CB GLN A 34 4.465 7.678 -2.225 1.00 0.00 C ATOM 526 CG GLN A 34 3.080 7.066 -2.000 1.00 0.00 C ATOM 527 CD GLN A 34 2.600 6.398 -3.291 1.00 0.00 C ATOM 528 OE1 GLN A 34 2.787 6.925 -4.369 1.00 0.00 O ATOM 529 NE2 GLN A 34 1.984 5.249 -3.226 1.00 0.00 N ATOM 0 H GLN A 34 5.877 9.450 -3.888 1.00 0.00 H new ATOM 0 HA GLN A 34 3.278 9.468 -2.383 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.943 7.215 -3.088 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.104 7.483 -1.364 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.121 6.334 -1.193 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.375 7.839 -1.694 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.826 4.805 -2.321 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.660 4.795 -4.080 1.00 0.00 H new ATOM 538 N GLY A 35 6.434 9.872 -1.450 1.00 0.00 N ATOM 539 CA GLY A 35 7.273 10.580 -0.438 1.00 0.00 C ATOM 540 C GLY A 35 7.384 9.720 0.820 1.00 0.00 C ATOM 541 O GLY A 35 7.186 10.189 1.923 1.00 0.00 O ATOM 0 H GLY A 35 6.954 9.363 -2.165 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.264 10.778 -0.845 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.830 11.546 -0.194 1.00 0.00 H new ATOM 545 N GLY A 36 7.695 8.461 0.665 1.00 0.00 N ATOM 546 CA GLY A 36 7.813 7.572 1.854 1.00 0.00 C ATOM 547 C GLY A 36 9.182 6.892 1.861 1.00 0.00 C ATOM 548 O GLY A 36 9.723 6.542 0.831 1.00 0.00 O ATOM 0 H GLY A 36 7.872 8.011 -0.233 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.681 8.152 2.767 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.024 6.820 1.837 1.00 0.00 H new ATOM 552 N SER A 37 9.743 6.695 3.022 1.00 0.00 N ATOM 553 CA SER A 37 11.070 6.031 3.108 1.00 0.00 C ATOM 554 C SER A 37 10.914 4.707 3.856 1.00 0.00 C ATOM 555 O SER A 37 11.839 4.215 4.470 1.00 0.00 O ATOM 556 CB SER A 37 12.044 6.935 3.863 1.00 0.00 C ATOM 557 OG SER A 37 11.868 6.748 5.264 1.00 0.00 O ATOM 0 H SER A 37 9.336 6.967 3.917 1.00 0.00 H new ATOM 0 HA SER A 37 11.457 5.845 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 37 13.070 6.701 3.579 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.870 7.978 3.599 1.00 0.00 H new ATOM 0 HG SER A 37 12.130 5.836 5.508 1.00 0.00 H new ATOM 563 N TYR A 38 9.744 4.126 3.809 1.00 0.00 N ATOM 564 CA TYR A 38 9.523 2.836 4.521 1.00 0.00 C ATOM 565 C TYR A 38 8.281 2.138 3.956 1.00 0.00 C ATOM 566 O TYR A 38 7.424 2.758 3.356 1.00 0.00 O ATOM 567 CB TYR A 38 9.321 3.110 6.009 1.00 0.00 C ATOM 568 CG TYR A 38 10.651 3.037 6.714 1.00 0.00 C ATOM 569 CD1 TYR A 38 11.220 1.793 7.006 1.00 0.00 C ATOM 570 CD2 TYR A 38 11.316 4.214 7.078 1.00 0.00 C ATOM 571 CE1 TYR A 38 12.454 1.723 7.661 1.00 0.00 C ATOM 572 CE2 TYR A 38 12.550 4.146 7.733 1.00 0.00 C ATOM 573 CZ TYR A 38 13.120 2.899 8.025 1.00 0.00 C ATOM 574 OH TYR A 38 14.337 2.831 8.673 1.00 0.00 O ATOM 0 H TYR A 38 8.933 4.490 3.308 1.00 0.00 H new ATOM 0 HA TYR A 38 10.391 2.192 4.381 1.00 0.00 H new ATOM 0 HB2 TYR A 38 8.874 4.094 6.152 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.631 2.382 6.434 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.706 0.886 6.725 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.876 5.174 6.853 1.00 0.00 H new ATOM 0 HE1 TYR A 38 12.893 0.762 7.886 1.00 0.00 H new ATOM 0 HE2 TYR A 38 13.063 5.054 8.014 1.00 0.00 H new ATOM 0 HH TYR A 38 14.663 3.738 8.853 1.00 0.00 H new ATOM 584 N GLY A 39 8.178 0.848 4.145 1.00 0.00 N ATOM 585 CA GLY A 39 6.993 0.106 3.622 1.00 0.00 C ATOM 586 C GLY A 39 7.318 -1.391 3.540 1.00 0.00 C ATOM 587 O GLY A 39 8.297 -1.792 2.940 1.00 0.00 O ATOM 0 H GLY A 39 8.863 0.277 4.639 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.134 0.267 4.274 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.721 0.484 2.637 1.00 0.00 H new ATOM 591 N TYR A 40 6.501 -2.219 4.138 1.00 0.00 N ATOM 592 CA TYR A 40 6.756 -3.691 4.099 1.00 0.00 C ATOM 593 C TYR A 40 5.418 -4.433 4.032 1.00 0.00 C ATOM 594 O TYR A 40 4.393 -3.854 3.735 1.00 0.00 O ATOM 595 CB TYR A 40 7.505 -4.110 5.366 1.00 0.00 C ATOM 596 CG TYR A 40 6.817 -3.516 6.575 1.00 0.00 C ATOM 597 CD1 TYR A 40 5.594 -4.039 7.014 1.00 0.00 C ATOM 598 CD2 TYR A 40 7.402 -2.441 7.255 1.00 0.00 C ATOM 599 CE1 TYR A 40 4.958 -3.487 8.131 1.00 0.00 C ATOM 600 CE2 TYR A 40 6.763 -1.889 8.372 1.00 0.00 C ATOM 601 CZ TYR A 40 5.542 -2.412 8.811 1.00 0.00 C ATOM 602 OH TYR A 40 4.915 -1.867 9.911 1.00 0.00 O ATOM 0 H TYR A 40 5.666 -1.939 4.653 1.00 0.00 H new ATOM 0 HA TYR A 40 7.356 -3.936 3.223 1.00 0.00 H new ATOM 0 HB2 TYR A 40 7.529 -5.197 5.445 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.540 -3.771 5.319 1.00 0.00 H new ATOM 0 HD1 TYR A 40 5.142 -4.868 6.490 1.00 0.00 H new ATOM 0 HD2 TYR A 40 8.346 -2.038 6.918 1.00 0.00 H new ATOM 0 HE1 TYR A 40 4.015 -3.891 8.469 1.00 0.00 H new ATOM 0 HE2 TYR A 40 7.213 -1.058 8.895 1.00 0.00 H new ATOM 0 HH TYR A 40 5.456 -1.130 10.264 1.00 0.00 H new ATOM 612 N CYS A 41 5.416 -5.708 4.314 1.00 0.00 N ATOM 613 CA CYS A 41 4.136 -6.478 4.274 1.00 0.00 C ATOM 614 C CYS A 41 3.876 -7.109 5.643 1.00 0.00 C ATOM 615 O CYS A 41 4.659 -7.900 6.132 1.00 0.00 O ATOM 616 CB CYS A 41 4.214 -7.579 3.211 1.00 0.00 C ATOM 617 SG CYS A 41 2.536 -7.972 2.641 1.00 0.00 S ATOM 0 H CYS A 41 6.242 -6.250 4.570 1.00 0.00 H new ATOM 0 HA CYS A 41 3.322 -5.798 4.022 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.829 -7.250 2.373 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.689 -8.469 3.625 1.00 0.00 H new ATOM 622 N TYR A 42 2.780 -6.767 6.263 1.00 0.00 N ATOM 623 CA TYR A 42 2.464 -7.342 7.596 1.00 0.00 C ATOM 624 C TYR A 42 1.713 -8.659 7.418 1.00 0.00 C ATOM 625 O TYR A 42 0.502 -8.702 7.493 1.00 0.00 O ATOM 626 CB TYR A 42 1.602 -6.367 8.369 1.00 0.00 C ATOM 627 CG TYR A 42 1.133 -7.011 9.652 1.00 0.00 C ATOM 628 CD1 TYR A 42 2.066 -7.440 10.605 1.00 0.00 C ATOM 629 CD2 TYR A 42 -0.236 -7.180 9.890 1.00 0.00 C ATOM 630 CE1 TYR A 42 1.629 -8.037 11.794 1.00 0.00 C ATOM 631 CE2 TYR A 42 -0.672 -7.777 11.078 1.00 0.00 C ATOM 632 CZ TYR A 42 0.260 -8.204 12.030 1.00 0.00 C ATOM 633 OH TYR A 42 -0.172 -8.791 13.201 1.00 0.00 O ATOM 0 H TYR A 42 2.088 -6.111 5.900 1.00 0.00 H new ATOM 0 HA TYR A 42 3.388 -7.525 8.144 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.168 -5.462 8.590 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.745 -6.067 7.766 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.123 -7.310 10.423 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -0.956 -6.849 9.156 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.348 -8.368 12.528 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.728 -7.908 11.260 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.151 -8.829 13.206 1.00 0.00 H new ATOM 643 N ALA A 43 2.433 -9.728 7.168 1.00 0.00 N ATOM 644 CA ALA A 43 1.789 -11.063 6.966 1.00 0.00 C ATOM 645 C ALA A 43 1.374 -11.189 5.512 1.00 0.00 C ATOM 646 O ALA A 43 1.782 -12.090 4.808 1.00 0.00 O ATOM 647 CB ALA A 43 0.562 -11.200 7.876 1.00 0.00 C ATOM 0 H ALA A 43 3.450 -9.731 7.095 1.00 0.00 H new ATOM 0 HA ALA A 43 2.495 -11.854 7.219 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.101 -12.175 7.721 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.869 -11.105 8.918 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.157 -10.417 7.637 1.00 0.00 H new ATOM 653 N PHE A 44 0.586 -10.279 5.067 1.00 0.00 N ATOM 654 CA PHE A 44 0.126 -10.288 3.646 1.00 0.00 C ATOM 655 C PHE A 44 -0.497 -8.927 3.301 1.00 0.00 C ATOM 656 O PHE A 44 -1.254 -8.807 2.358 1.00 0.00 O ATOM 657 CB PHE A 44 -0.925 -11.392 3.444 1.00 0.00 C ATOM 658 CG PHE A 44 -0.250 -12.746 3.425 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.810 -12.991 2.541 1.00 0.00 C ATOM 660 CD2 PHE A 44 -0.682 -13.754 4.296 1.00 0.00 C ATOM 661 CE1 PHE A 44 1.436 -14.245 2.531 1.00 0.00 C ATOM 662 CE2 PHE A 44 -0.056 -15.007 4.284 1.00 0.00 C ATOM 663 CZ PHE A 44 1.003 -15.252 3.402 1.00 0.00 C ATOM 0 H PHE A 44 0.225 -9.507 5.627 1.00 0.00 H new ATOM 0 HA PHE A 44 0.980 -10.478 2.995 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.663 -11.355 4.245 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.461 -11.230 2.509 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.144 -12.215 1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.498 -13.565 4.977 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.253 -14.435 1.851 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -0.390 -15.784 4.955 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.486 -16.218 3.393 1.00 0.00 H new ATOM 673 N ALA A 45 -0.187 -7.895 4.054 1.00 0.00 N ATOM 674 CA ALA A 45 -0.771 -6.555 3.753 1.00 0.00 C ATOM 675 C ALA A 45 0.353 -5.572 3.418 1.00 0.00 C ATOM 676 O ALA A 45 1.228 -5.323 4.217 1.00 0.00 O ATOM 677 CB ALA A 45 -1.544 -6.054 4.976 1.00 0.00 C ATOM 0 H ALA A 45 0.441 -7.926 4.857 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.447 -6.633 2.902 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.972 -5.075 4.760 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.344 -6.756 5.213 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.867 -5.974 5.827 1.00 0.00 H new ATOM 683 N CYS A 46 0.343 -5.015 2.240 1.00 0.00 N ATOM 684 CA CYS A 46 1.425 -4.057 1.869 1.00 0.00 C ATOM 685 C CYS A 46 1.258 -2.758 2.666 1.00 0.00 C ATOM 686 O CYS A 46 0.597 -1.831 2.238 1.00 0.00 O ATOM 687 CB CYS A 46 1.359 -3.759 0.367 1.00 0.00 C ATOM 688 SG CYS A 46 2.711 -4.626 -0.477 1.00 0.00 S ATOM 0 H CYS A 46 -0.362 -5.179 1.521 1.00 0.00 H new ATOM 0 HA CYS A 46 2.394 -4.498 2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.398 -4.079 -0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.436 -2.686 0.194 1.00 0.00 H new ATOM 693 N TRP A 47 1.858 -2.688 3.824 1.00 0.00 N ATOM 694 CA TRP A 47 1.750 -1.457 4.661 1.00 0.00 C ATOM 695 C TRP A 47 2.694 -0.384 4.109 1.00 0.00 C ATOM 696 O TRP A 47 3.782 -0.679 3.655 1.00 0.00 O ATOM 697 CB TRP A 47 2.153 -1.801 6.099 1.00 0.00 C ATOM 698 CG TRP A 47 1.759 -0.695 7.026 1.00 0.00 C ATOM 699 CD1 TRP A 47 2.229 0.571 6.972 1.00 0.00 C ATOM 700 CD2 TRP A 47 0.832 -0.741 8.147 1.00 0.00 C ATOM 701 NE1 TRP A 47 1.646 1.307 7.992 1.00 0.00 N ATOM 702 CE2 TRP A 47 0.777 0.539 8.742 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.040 -1.763 8.698 1.00 0.00 C ATOM 704 CZ2 TRP A 47 -0.034 0.798 9.848 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.780 -1.506 9.812 1.00 0.00 C ATOM 706 CH2 TRP A 47 -0.815 -0.226 10.385 1.00 0.00 C ATOM 0 H TRP A 47 2.422 -3.435 4.229 1.00 0.00 H new ATOM 0 HA TRP A 47 0.727 -1.082 4.642 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.674 -2.730 6.406 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.229 -1.964 6.153 1.00 0.00 H new ATOM 0 HD1 TRP A 47 2.941 0.947 6.253 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.835 2.294 8.167 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.061 -2.752 8.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.057 1.785 10.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.385 -2.298 10.228 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.445 -0.033 11.240 1.00 0.00 H new ATOM 717 N CYS A 48 2.293 0.861 4.147 1.00 0.00 N ATOM 718 CA CYS A 48 3.180 1.940 3.626 1.00 0.00 C ATOM 719 C CYS A 48 3.246 3.076 4.647 1.00 0.00 C ATOM 720 O CYS A 48 2.245 3.483 5.204 1.00 0.00 O ATOM 721 CB CYS A 48 2.623 2.474 2.304 1.00 0.00 C ATOM 722 SG CYS A 48 3.458 1.657 0.921 1.00 0.00 S ATOM 0 H CYS A 48 1.395 1.174 4.514 1.00 0.00 H new ATOM 0 HA CYS A 48 4.179 1.538 3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.549 2.295 2.251 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.769 3.552 2.245 1.00 0.00 H new ATOM 727 N GLU A 49 4.418 3.590 4.902 1.00 0.00 N ATOM 728 CA GLU A 49 4.545 4.695 5.893 1.00 0.00 C ATOM 729 C GLU A 49 5.113 5.942 5.207 1.00 0.00 C ATOM 730 O GLU A 49 6.152 5.899 4.578 1.00 0.00 O ATOM 731 CB GLU A 49 5.489 4.257 7.015 1.00 0.00 C ATOM 732 CG GLU A 49 5.127 4.995 8.304 1.00 0.00 C ATOM 733 CD GLU A 49 6.401 5.515 8.971 1.00 0.00 C ATOM 734 OE1 GLU A 49 7.381 5.704 8.268 1.00 0.00 O ATOM 735 OE2 GLU A 49 6.375 5.716 10.174 1.00 0.00 O ATOM 0 H GLU A 49 5.292 3.293 4.468 1.00 0.00 H new ATOM 0 HA GLU A 49 3.564 4.928 6.306 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.415 3.180 7.167 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.522 4.470 6.739 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.455 5.824 8.084 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.596 4.326 8.982 1.00 0.00 H new ATOM 742 N GLY A 50 4.440 7.057 5.326 1.00 0.00 N ATOM 743 CA GLY A 50 4.942 8.306 4.683 1.00 0.00 C ATOM 744 C GLY A 50 3.839 8.919 3.813 1.00 0.00 C ATOM 745 O GLY A 50 3.938 10.048 3.374 1.00 0.00 O ATOM 0 H GLY A 50 3.565 7.156 5.841 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.255 9.019 5.446 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.819 8.086 4.074 1.00 0.00 H new ATOM 749 N LEU A 51 2.791 8.182 3.556 1.00 0.00 N ATOM 750 CA LEU A 51 1.686 8.725 2.711 1.00 0.00 C ATOM 751 C LEU A 51 1.205 10.063 3.297 1.00 0.00 C ATOM 752 O LEU A 51 0.676 10.097 4.390 1.00 0.00 O ATOM 753 CB LEU A 51 0.509 7.735 2.698 1.00 0.00 C ATOM 754 CG LEU A 51 0.700 6.681 1.597 1.00 0.00 C ATOM 755 CD1 LEU A 51 1.115 7.357 0.289 1.00 0.00 C ATOM 756 CD2 LEU A 51 1.777 5.683 2.020 1.00 0.00 C ATOM 0 H LEU A 51 2.652 7.230 3.894 1.00 0.00 H new ATOM 0 HA LEU A 51 2.052 8.874 1.695 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.429 7.245 3.668 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.424 8.274 2.535 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.243 6.155 1.444 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.248 6.601 -0.485 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.341 8.060 -0.019 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.053 7.893 0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.910 4.937 1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.717 6.210 2.183 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.473 5.190 2.943 1.00 0.00 H new ATOM 768 N PRO A 52 1.399 11.131 2.552 1.00 0.00 N ATOM 769 CA PRO A 52 0.982 12.464 2.995 1.00 0.00 C ATOM 770 C PRO A 52 -0.515 12.466 3.317 1.00 0.00 C ATOM 771 O PRO A 52 -1.181 11.454 3.223 1.00 0.00 O ATOM 772 CB PRO A 52 1.286 13.392 1.809 1.00 0.00 C ATOM 773 CG PRO A 52 1.974 12.529 0.709 1.00 0.00 C ATOM 774 CD PRO A 52 2.035 11.083 1.231 1.00 0.00 C ATOM 0 HA PRO A 52 1.500 12.783 3.899 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.369 13.841 1.427 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.937 14.210 2.118 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.412 12.577 -0.224 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.976 12.904 0.498 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.509 10.400 0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.064 10.731 1.301 1.00 0.00 H new ATOM 782 N GLU A 53 -1.048 13.592 3.698 1.00 0.00 N ATOM 783 CA GLU A 53 -2.498 13.656 4.027 1.00 0.00 C ATOM 784 C GLU A 53 -3.306 13.809 2.738 1.00 0.00 C ATOM 785 O GLU A 53 -4.505 13.617 2.718 1.00 0.00 O ATOM 786 CB GLU A 53 -2.756 14.859 4.937 1.00 0.00 C ATOM 787 CG GLU A 53 -3.105 14.372 6.345 1.00 0.00 C ATOM 788 CD GLU A 53 -1.867 13.745 6.991 1.00 0.00 C ATOM 789 OE1 GLU A 53 -0.823 14.375 6.954 1.00 0.00 O ATOM 790 OE2 GLU A 53 -1.985 12.648 7.510 1.00 0.00 O ATOM 0 H GLU A 53 -0.541 14.472 3.796 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.799 12.741 4.537 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.874 15.498 4.971 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.571 15.462 4.537 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.462 15.205 6.951 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.913 13.642 6.299 1.00 0.00 H new ATOM 797 N SER A 54 -2.656 14.157 1.663 1.00 0.00 N ATOM 798 CA SER A 54 -3.383 14.327 0.376 1.00 0.00 C ATOM 799 C SER A 54 -3.308 13.032 -0.434 1.00 0.00 C ATOM 800 O SER A 54 -3.704 12.986 -1.580 1.00 0.00 O ATOM 801 CB SER A 54 -2.742 15.461 -0.422 1.00 0.00 C ATOM 802 OG SER A 54 -3.319 15.506 -1.722 1.00 0.00 O ATOM 0 H SER A 54 -1.652 14.331 1.621 1.00 0.00 H new ATOM 0 HA SER A 54 -4.427 14.566 0.580 1.00 0.00 H new ATOM 0 HB2 SER A 54 -2.894 16.412 0.089 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.665 15.307 -0.495 1.00 0.00 H new ATOM 0 HG SER A 54 -3.781 14.661 -1.904 1.00 0.00 H new ATOM 808 N THR A 55 -2.800 11.981 0.149 1.00 0.00 N ATOM 809 CA THR A 55 -2.701 10.692 -0.585 1.00 0.00 C ATOM 810 C THR A 55 -3.851 9.769 -0.142 1.00 0.00 C ATOM 811 O THR A 55 -3.802 9.204 0.933 1.00 0.00 O ATOM 812 CB THR A 55 -1.363 10.043 -0.250 1.00 0.00 C ATOM 813 OG1 THR A 55 -0.379 11.056 -0.098 1.00 0.00 O ATOM 814 CG2 THR A 55 -0.952 9.093 -1.378 1.00 0.00 C ATOM 0 H THR A 55 -2.448 11.962 1.106 1.00 0.00 H new ATOM 0 HA THR A 55 -2.770 10.862 -1.659 1.00 0.00 H new ATOM 0 HB THR A 55 -1.454 9.477 0.677 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.482 11.721 -0.810 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.005 8.631 -1.134 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.709 8.318 -1.495 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.858 9.652 -2.309 1.00 0.00 H new ATOM 822 N PRO A 56 -4.855 9.643 -0.984 1.00 0.00 N ATOM 823 CA PRO A 56 -6.016 8.795 -0.685 1.00 0.00 C ATOM 824 C PRO A 56 -5.586 7.336 -0.496 1.00 0.00 C ATOM 825 O PRO A 56 -4.746 6.824 -1.211 1.00 0.00 O ATOM 826 CB PRO A 56 -6.934 8.931 -1.908 1.00 0.00 C ATOM 827 CG PRO A 56 -6.219 9.865 -2.928 1.00 0.00 C ATOM 828 CD PRO A 56 -4.901 10.330 -2.280 1.00 0.00 C ATOM 0 HA PRO A 56 -6.514 9.096 0.237 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -7.128 7.955 -2.352 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.899 9.347 -1.619 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -6.023 9.336 -3.861 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -6.849 10.720 -3.173 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -4.042 10.066 -2.898 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.883 11.413 -2.154 1.00 0.00 H new ATOM 836 N THR A 57 -6.161 6.668 0.463 1.00 0.00 N ATOM 837 CA THR A 57 -5.802 5.246 0.709 1.00 0.00 C ATOM 838 C THR A 57 -6.860 4.616 1.614 1.00 0.00 C ATOM 839 O THR A 57 -7.687 5.304 2.177 1.00 0.00 O ATOM 840 CB THR A 57 -4.431 5.174 1.390 1.00 0.00 C ATOM 841 OG1 THR A 57 -3.529 6.046 0.727 1.00 0.00 O ATOM 842 CG2 THR A 57 -3.898 3.744 1.327 1.00 0.00 C ATOM 0 H THR A 57 -6.869 7.049 1.091 1.00 0.00 H new ATOM 0 HA THR A 57 -5.760 4.706 -0.237 1.00 0.00 H new ATOM 0 HB THR A 57 -4.530 5.475 2.433 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.674 5.992 -0.241 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.923 3.697 1.812 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.590 3.075 1.838 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.800 3.438 0.285 1.00 0.00 H new ATOM 850 N TYR A 58 -6.836 3.312 1.754 1.00 0.00 N ATOM 851 CA TYR A 58 -7.838 2.615 2.627 1.00 0.00 C ATOM 852 C TYR A 58 -8.165 3.492 3.847 1.00 0.00 C ATOM 853 O TYR A 58 -7.268 3.996 4.492 1.00 0.00 O ATOM 854 CB TYR A 58 -7.236 1.292 3.107 1.00 0.00 C ATOM 855 CG TYR A 58 -8.329 0.274 3.333 1.00 0.00 C ATOM 856 CD1 TYR A 58 -9.167 -0.108 2.276 1.00 0.00 C ATOM 857 CD2 TYR A 58 -8.499 -0.294 4.600 1.00 0.00 C ATOM 858 CE1 TYR A 58 -10.174 -1.059 2.490 1.00 0.00 C ATOM 859 CE2 TYR A 58 -9.504 -1.244 4.814 1.00 0.00 C ATOM 860 CZ TYR A 58 -10.341 -1.627 3.759 1.00 0.00 C ATOM 861 OH TYR A 58 -11.332 -2.564 3.969 1.00 0.00 O ATOM 0 H TYR A 58 -6.162 2.696 1.299 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.752 2.431 2.061 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.527 0.917 2.369 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -6.680 1.451 4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.037 0.330 1.298 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -7.854 0.001 5.414 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.821 -1.354 1.677 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.634 -1.682 5.793 1.00 0.00 H new ATOM 0 HH TYR A 58 -12.167 -2.109 4.208 1.00 0.00 H new ATOM 871 N PRO A 59 -9.439 3.622 4.152 1.00 0.00 N ATOM 872 CA PRO A 59 -10.529 3.034 3.349 1.00 0.00 C ATOM 873 C PRO A 59 -10.642 3.740 1.995 1.00 0.00 C ATOM 874 O PRO A 59 -9.730 4.402 1.546 1.00 0.00 O ATOM 875 CB PRO A 59 -11.799 3.274 4.178 1.00 0.00 C ATOM 876 CG PRO A 59 -11.398 4.153 5.401 1.00 0.00 C ATOM 877 CD PRO A 59 -9.875 4.368 5.334 1.00 0.00 C ATOM 0 HA PRO A 59 -10.360 1.977 3.141 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -12.560 3.774 3.579 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -12.226 2.327 4.509 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -11.922 5.108 5.375 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.676 3.662 6.334 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.629 5.426 5.246 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.384 4.001 6.236 1.00 0.00 H new ATOM 885 N LEU A 60 -11.761 3.593 1.342 1.00 0.00 N ATOM 886 CA LEU A 60 -11.946 4.245 0.010 1.00 0.00 C ATOM 887 C LEU A 60 -13.189 5.145 0.038 1.00 0.00 C ATOM 888 O LEU A 60 -14.148 4.852 0.725 1.00 0.00 O ATOM 889 CB LEU A 60 -12.126 3.167 -1.059 1.00 0.00 C ATOM 890 CG LEU A 60 -10.758 2.624 -1.468 1.00 0.00 C ATOM 891 CD1 LEU A 60 -10.932 1.285 -2.185 1.00 0.00 C ATOM 892 CD2 LEU A 60 -10.078 3.622 -2.409 1.00 0.00 C ATOM 0 H LEU A 60 -12.558 3.049 1.672 1.00 0.00 H new ATOM 0 HA LEU A 60 -11.069 4.850 -0.219 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -12.750 2.360 -0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.639 3.582 -1.927 1.00 0.00 H new ATOM 0 HG LEU A 60 -10.143 2.481 -0.580 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.955 0.899 -2.476 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -11.418 0.575 -1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.546 1.426 -3.074 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.101 3.238 -2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.695 3.763 -3.297 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.953 4.577 -1.898 1.00 0.00 H new ATOM 904 N PRO A 61 -13.134 6.220 -0.719 1.00 0.00 N ATOM 905 CA PRO A 61 -14.247 7.175 -0.799 1.00 0.00 C ATOM 906 C PRO A 61 -15.471 6.518 -1.442 1.00 0.00 C ATOM 907 O PRO A 61 -16.550 7.077 -1.464 1.00 0.00 O ATOM 908 CB PRO A 61 -13.726 8.321 -1.683 1.00 0.00 C ATOM 909 CG PRO A 61 -12.296 7.926 -2.165 1.00 0.00 C ATOM 910 CD PRO A 61 -11.962 6.557 -1.540 1.00 0.00 C ATOM 0 HA PRO A 61 -14.558 7.525 0.185 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -14.388 8.480 -2.534 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -13.698 9.255 -1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -12.259 7.871 -3.253 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.567 8.676 -1.859 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -11.788 5.804 -2.308 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -11.057 6.609 -0.934 1.00 0.00 H new ATOM 918 N ASN A 62 -15.311 5.341 -1.969 1.00 0.00 N ATOM 919 CA ASN A 62 -16.463 4.651 -2.616 1.00 0.00 C ATOM 920 C ASN A 62 -16.596 3.233 -2.059 1.00 0.00 C ATOM 921 O ASN A 62 -17.474 2.946 -1.270 1.00 0.00 O ATOM 922 CB ASN A 62 -16.231 4.583 -4.127 1.00 0.00 C ATOM 923 CG ASN A 62 -16.477 5.964 -4.741 1.00 0.00 C ATOM 924 OD1 ASN A 62 -16.000 6.959 -4.235 1.00 0.00 O ATOM 925 ND2 ASN A 62 -17.210 6.069 -5.817 1.00 0.00 N ATOM 0 H ASN A 62 -14.432 4.823 -1.981 1.00 0.00 H new ATOM 0 HA ASN A 62 -17.378 5.207 -2.409 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -15.212 4.256 -4.335 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -16.900 3.849 -4.576 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -17.381 6.986 -6.230 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -17.612 5.234 -6.244 1.00 0.00 H new ATOM 932 N LYS A 63 -15.735 2.342 -2.465 1.00 0.00 N ATOM 933 CA LYS A 63 -15.819 0.944 -1.961 1.00 0.00 C ATOM 934 C LYS A 63 -15.744 0.944 -0.432 1.00 0.00 C ATOM 935 O LYS A 63 -14.990 1.690 0.162 1.00 0.00 O ATOM 936 CB LYS A 63 -14.661 0.127 -2.531 1.00 0.00 C ATOM 937 CG LYS A 63 -15.215 -0.961 -3.451 1.00 0.00 C ATOM 938 CD LYS A 63 -16.098 -0.319 -4.522 1.00 0.00 C ATOM 939 CE LYS A 63 -16.333 -1.316 -5.659 1.00 0.00 C ATOM 940 NZ LYS A 63 -17.760 -1.253 -6.090 1.00 0.00 N ATOM 0 H LYS A 63 -14.977 2.522 -3.124 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.764 0.501 -2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -13.981 0.775 -3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -14.085 -0.323 -1.722 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -14.397 -1.509 -3.919 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -15.792 -1.683 -2.873 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -17.051 -0.016 -4.088 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -15.622 0.582 -4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -15.678 -1.086 -6.499 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -16.086 -2.325 -5.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -17.920 -1.931 -6.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -18.376 -1.492 -5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -17.981 -0.292 -6.421 1.00 0.00 H new ATOM 954 N SER A 64 -16.521 0.113 0.210 1.00 0.00 N ATOM 955 CA SER A 64 -16.496 0.067 1.700 1.00 0.00 C ATOM 956 C SER A 64 -15.957 -1.288 2.163 1.00 0.00 C ATOM 957 O SER A 64 -16.389 -1.828 3.163 1.00 0.00 O ATOM 958 CB SER A 64 -17.913 0.263 2.238 1.00 0.00 C ATOM 959 OG SER A 64 -18.838 0.197 1.160 1.00 0.00 O ATOM 0 H SER A 64 -17.172 -0.536 -0.233 1.00 0.00 H new ATOM 0 HA SER A 64 -15.850 0.860 2.076 1.00 0.00 H new ATOM 0 HB2 SER A 64 -18.143 -0.504 2.977 1.00 0.00 H new ATOM 0 HB3 SER A 64 -17.993 1.226 2.743 1.00 0.00 H new ATOM 0 HG SER A 64 -19.748 0.321 1.502 1.00 0.00 H new ATOM 965 N CYS A 65 -15.015 -1.839 1.447 1.00 0.00 N ATOM 966 CA CYS A 65 -14.450 -3.158 1.854 1.00 0.00 C ATOM 967 C CYS A 65 -14.197 -3.157 3.363 1.00 0.00 C ATOM 968 O CYS A 65 -13.652 -2.182 3.852 1.00 0.00 O ATOM 969 CB CYS A 65 -13.128 -3.399 1.116 1.00 0.00 C ATOM 970 SG CYS A 65 -12.343 -4.900 1.759 1.00 0.00 S ATOM 971 OXT CYS A 65 -14.556 -4.131 4.005 1.00 0.00 O ATOM 0 H CYS A 65 -14.613 -1.435 0.601 1.00 0.00 H new ATOM 0 HA CYS A 65 -15.156 -3.950 1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -13.310 -3.500 0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.465 -2.544 1.247 1.00 0.00 H new TER 976 CYS A 65