USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 394 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 23 TYR OH : rot 75:sc= 1.14 USER MOD Set 1.2: A 28 ASN :FLIP amide:sc= -0.0366 F(o=-0.65,f=1.1) USER MOD Set 2.1: A 10 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 41 ASN : amide:sc= -0.407 K(o=-0.41,f=-5.1!) USER MOD Single : A 1 ARG N :NH3+ -160:sc=-0.00718 (180deg=-0.282) USER MOD Single : A 13 SER OG : rot -95:sc= 0.891 USER MOD Single : A 20 SER OG : rot 63:sc= 0.683 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc=-0.00826 K(o=-0.0083,f=-0.92) USER MOD Single : A 25 GLN :FLIP amide:sc= 1.12 F(o=-0.55,f=1.1) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -38:sc= 0.104 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00867 USER MOD Single : A 31 HIS : no HD1:sc= -0.313 X(o=-0.31,f=-0.094) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0395 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.00166 USER MOD Single : A 35 TYR OH : rot 30:sc= 0.0595 USER MOD Single : A 36 SER OG : rot 12:sc= 0.0953 USER MOD Single : A 43 ASN : amide:sc= -1.12 K(o=-1.1,f=-1.7!) USER MOD Single : A 47 THR OG1 : rot 160:sc= 0.0399 USER MOD Single : A 52 ASN : amide:sc= -0.462 K(o=-0.46,f=-0.98) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.445 -5.573 2.795 1.00 0.00 N ATOM 2 CA ARG A 1 11.044 -5.183 2.627 1.00 0.00 C ATOM 3 C ARG A 1 10.155 -6.167 3.386 1.00 0.00 C ATOM 4 O ARG A 1 10.246 -7.370 3.137 1.00 0.00 O ATOM 5 CB ARG A 1 10.610 -5.119 1.155 1.00 0.00 C ATOM 6 CG ARG A 1 11.587 -4.468 0.167 1.00 0.00 C ATOM 7 CD ARG A 1 12.316 -5.426 -0.774 1.00 0.00 C ATOM 8 NE ARG A 1 13.027 -4.668 -1.814 1.00 0.00 N ATOM 9 CZ ARG A 1 12.962 -4.809 -3.144 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.306 -5.829 -3.698 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.562 -3.898 -3.907 1.00 0.00 N ATOM 0 H1 ARG A 1 13.059 -4.760 2.588 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.603 -5.885 3.774 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.669 -6.351 2.143 1.00 0.00 H new ATOM 0 HA ARG A 1 10.937 -4.176 3.029 1.00 0.00 H new ATOM 0 HB2 ARG A 1 10.413 -6.136 0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.666 -4.577 1.104 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.037 -3.745 -0.435 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.331 -3.910 0.735 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.022 -6.035 -0.210 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.602 -6.109 -1.235 1.00 0.00 H new ATOM 0 HE ARG A 1 13.654 -3.937 -1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.843 -6.519 -3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 1 12.268 -5.919 -4.713 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.056 -3.117 -3.476 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.528 -3.981 -4.923 1.00 0.00 H new ATOM 25 N PRO A 2 9.314 -5.701 4.317 1.00 0.00 N ATOM 26 CA PRO A 2 8.439 -6.580 5.078 1.00 0.00 C ATOM 27 C PRO A 2 7.374 -7.199 4.173 1.00 0.00 C ATOM 28 O PRO A 2 6.886 -6.560 3.237 1.00 0.00 O ATOM 29 CB PRO A 2 7.852 -5.702 6.178 1.00 0.00 C ATOM 30 CG PRO A 2 7.868 -4.302 5.566 1.00 0.00 C ATOM 31 CD PRO A 2 9.127 -4.313 4.702 1.00 0.00 C ATOM 0 HA PRO A 2 8.966 -7.431 5.510 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.841 -6.013 6.442 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.448 -5.748 7.089 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.974 -4.112 4.972 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.912 -3.528 6.332 1.00 0.00 H new ATOM 0 HD2 PRO A 2 9.009 -3.674 3.827 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.988 -3.939 5.256 1.00 0.00 H new ATOM 39 N ARG A 3 6.969 -8.436 4.462 1.00 0.00 N ATOM 40 CA ARG A 3 5.976 -9.148 3.662 1.00 0.00 C ATOM 41 C ARG A 3 4.609 -8.485 3.672 1.00 0.00 C ATOM 42 O ARG A 3 3.828 -8.701 2.752 1.00 0.00 O ATOM 43 CB ARG A 3 5.912 -10.633 4.051 1.00 0.00 C ATOM 44 CG ARG A 3 5.167 -11.006 5.351 1.00 0.00 C ATOM 45 CD ARG A 3 3.682 -11.366 5.151 1.00 0.00 C ATOM 46 NE ARG A 3 3.515 -12.551 4.288 1.00 0.00 N ATOM 47 CZ ARG A 3 2.605 -13.525 4.424 1.00 0.00 C ATOM 48 NH1 ARG A 3 1.609 -13.467 5.298 1.00 0.00 N ATOM 49 NH2 ARG A 3 2.687 -14.610 3.675 1.00 0.00 N ATOM 0 H ARG A 3 7.320 -8.971 5.256 1.00 0.00 H new ATOM 0 HA ARG A 3 6.311 -9.093 2.626 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.443 -11.174 3.229 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.934 -11.002 4.133 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.674 -11.851 5.816 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.235 -10.170 6.047 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.220 -11.555 6.120 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.159 -10.518 4.709 1.00 0.00 H new ATOM 0 HE ARG A 3 4.162 -12.638 3.504 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.510 -12.654 5.906 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.942 -14.236 5.363 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.442 -14.705 2.995 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.996 -15.353 3.776 1.00 0.00 H new ATOM 63 N PHE A 4 4.285 -7.675 4.683 1.00 0.00 N ATOM 64 CA PHE A 4 2.983 -7.020 4.694 1.00 0.00 C ATOM 65 C PHE A 4 2.882 -6.012 3.536 1.00 0.00 C ATOM 66 O PHE A 4 1.780 -5.659 3.115 1.00 0.00 O ATOM 67 CB PHE A 4 2.730 -6.353 6.051 1.00 0.00 C ATOM 68 CG PHE A 4 3.369 -4.993 6.243 1.00 0.00 C ATOM 69 CD1 PHE A 4 2.788 -3.847 5.666 1.00 0.00 C ATOM 70 CD2 PHE A 4 4.524 -4.864 7.027 1.00 0.00 C ATOM 71 CE1 PHE A 4 3.363 -2.583 5.881 1.00 0.00 C ATOM 72 CE2 PHE A 4 5.118 -3.603 7.206 1.00 0.00 C ATOM 73 CZ PHE A 4 4.540 -2.461 6.633 1.00 0.00 C ATOM 0 H PHE A 4 4.887 -7.464 5.479 1.00 0.00 H new ATOM 0 HA PHE A 4 2.207 -7.771 4.548 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.654 -6.251 6.190 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.092 -7.018 6.835 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.900 -3.940 5.058 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.958 -5.735 7.494 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.896 -1.702 5.465 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.024 -3.513 7.787 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.999 -1.493 6.770 1.00 0.00 H new ATOM 83 N CYS A 5 4.030 -5.540 3.036 1.00 0.00 N ATOM 84 CA CYS A 5 4.142 -4.575 1.965 1.00 0.00 C ATOM 85 C CYS A 5 3.962 -5.198 0.586 1.00 0.00 C ATOM 86 O CYS A 5 3.883 -4.462 -0.387 1.00 0.00 O ATOM 87 CB CYS A 5 5.515 -3.900 2.072 1.00 0.00 C ATOM 88 SG CYS A 5 5.482 -2.100 2.146 1.00 0.00 S ATOM 0 H CYS A 5 4.938 -5.840 3.390 1.00 0.00 H new ATOM 0 HA CYS A 5 3.339 -3.845 2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.018 -4.275 2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.118 -4.201 1.215 1.00 0.00 H new ATOM 93 N GLU A 6 3.888 -6.522 0.460 1.00 0.00 N ATOM 94 CA GLU A 6 3.712 -7.183 -0.829 1.00 0.00 C ATOM 95 C GLU A 6 2.361 -7.892 -0.923 1.00 0.00 C ATOM 96 O GLU A 6 2.170 -8.736 -1.798 1.00 0.00 O ATOM 97 CB GLU A 6 4.966 -7.999 -1.177 1.00 0.00 C ATOM 98 CG GLU A 6 5.166 -9.318 -0.419 1.00 0.00 C ATOM 99 CD GLU A 6 6.633 -9.756 -0.430 1.00 0.00 C ATOM 100 OE1 GLU A 6 7.494 -9.001 0.075 1.00 0.00 O ATOM 101 OE2 GLU A 6 6.951 -10.890 -0.870 1.00 0.00 O ATOM 0 H GLU A 6 3.949 -7.165 1.249 1.00 0.00 H new ATOM 0 HA GLU A 6 3.640 -6.451 -1.633 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.942 -8.221 -2.244 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.839 -7.371 -1.002 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.828 -9.202 0.611 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.550 -10.095 -0.871 1.00 0.00 H new ATOM 108 N LEU A 7 1.413 -7.593 -0.021 1.00 0.00 N ATOM 109 CA LEU A 7 0.096 -8.216 -0.050 1.00 0.00 C ATOM 110 C LEU A 7 -0.750 -7.551 -1.134 1.00 0.00 C ATOM 111 O LEU A 7 -0.375 -6.528 -1.704 1.00 0.00 O ATOM 112 CB LEU A 7 -0.601 -8.147 1.319 1.00 0.00 C ATOM 113 CG LEU A 7 0.221 -8.726 2.486 1.00 0.00 C ATOM 114 CD1 LEU A 7 -0.657 -8.821 3.733 1.00 0.00 C ATOM 115 CD2 LEU A 7 0.813 -10.111 2.217 1.00 0.00 C ATOM 0 H LEU A 7 1.542 -6.921 0.736 1.00 0.00 H new ATOM 0 HA LEU A 7 0.216 -9.274 -0.284 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.838 -7.106 1.540 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.548 -8.683 1.257 1.00 0.00 H new ATOM 0 HG LEU A 7 1.057 -8.040 2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.074 -9.231 4.558 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.017 -7.828 4.001 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.507 -9.472 3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.375 -10.442 3.090 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.008 -10.818 2.014 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.478 -10.061 1.355 1.00 0.00 H new ATOM 127 N ALA A 8 -1.859 -8.189 -1.478 1.00 0.00 N ATOM 128 CA ALA A 8 -2.803 -7.724 -2.477 1.00 0.00 C ATOM 129 C ALA A 8 -3.930 -7.076 -1.686 1.00 0.00 C ATOM 130 O ALA A 8 -4.619 -7.823 -1.001 1.00 0.00 O ATOM 131 CB ALA A 8 -3.307 -8.912 -3.292 1.00 0.00 C ATOM 0 H ALA A 8 -2.133 -9.075 -1.053 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.363 -7.019 -3.183 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.016 -8.564 -4.043 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.465 -9.398 -3.786 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.800 -9.624 -2.630 1.00 0.00 H new ATOM 137 N PRO A 9 -4.118 -5.752 -1.689 1.00 0.00 N ATOM 138 CA PRO A 9 -5.177 -5.099 -0.933 1.00 0.00 C ATOM 139 C PRO A 9 -6.576 -5.399 -1.492 1.00 0.00 C ATOM 140 O PRO A 9 -6.935 -4.889 -2.548 1.00 0.00 O ATOM 141 CB PRO A 9 -4.833 -3.607 -0.982 1.00 0.00 C ATOM 142 CG PRO A 9 -4.085 -3.463 -2.309 1.00 0.00 C ATOM 143 CD PRO A 9 -3.358 -4.792 -2.464 1.00 0.00 C ATOM 0 HA PRO A 9 -5.223 -5.468 0.091 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.729 -2.986 -0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.213 -3.309 -0.136 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.771 -3.284 -3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.387 -2.626 -2.286 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.306 -5.089 -3.511 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.333 -4.721 -2.101 1.00 0.00 H new ATOM 151 N SER A 10 -7.379 -6.165 -0.748 1.00 0.00 N ATOM 152 CA SER A 10 -8.759 -6.565 -1.054 1.00 0.00 C ATOM 153 C SER A 10 -9.755 -5.378 -0.997 1.00 0.00 C ATOM 154 O SER A 10 -10.715 -5.366 -0.215 1.00 0.00 O ATOM 155 CB SER A 10 -9.135 -7.707 -0.090 1.00 0.00 C ATOM 156 OG SER A 10 -8.969 -8.964 -0.723 1.00 0.00 O ATOM 0 H SER A 10 -7.063 -6.548 0.143 1.00 0.00 H new ATOM 0 HA SER A 10 -8.822 -6.916 -2.084 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.512 -7.657 0.803 1.00 0.00 H new ATOM 0 HB3 SER A 10 -10.169 -7.591 0.236 1.00 0.00 H new ATOM 0 HG SER A 10 -9.210 -9.679 -0.098 1.00 0.00 H new ATOM 162 N ALA A 11 -9.542 -4.382 -1.857 1.00 0.00 N ATOM 163 CA ALA A 11 -10.326 -3.160 -1.996 1.00 0.00 C ATOM 164 C ALA A 11 -11.740 -3.385 -2.550 1.00 0.00 C ATOM 165 O ALA A 11 -12.485 -2.417 -2.686 1.00 0.00 O ATOM 166 CB ALA A 11 -9.551 -2.184 -2.893 1.00 0.00 C ATOM 0 H ALA A 11 -8.765 -4.412 -2.518 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.469 -2.750 -0.996 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.123 -1.263 -3.008 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.587 -1.958 -2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.392 -2.637 -3.871 1.00 0.00 H new ATOM 172 N GLY A 12 -12.121 -4.613 -2.908 1.00 0.00 N ATOM 173 CA GLY A 12 -13.443 -4.932 -3.452 1.00 0.00 C ATOM 174 C GLY A 12 -14.432 -5.374 -2.371 1.00 0.00 C ATOM 175 O GLY A 12 -15.539 -5.813 -2.676 1.00 0.00 O ATOM 0 H GLY A 12 -11.511 -5.426 -2.827 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.840 -4.058 -3.968 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -13.345 -5.723 -4.195 1.00 0.00 H new ATOM 179 N SER A 13 -14.015 -5.290 -1.110 1.00 0.00 N ATOM 180 CA SER A 13 -14.757 -5.660 0.079 1.00 0.00 C ATOM 181 C SER A 13 -16.058 -4.866 0.247 1.00 0.00 C ATOM 182 O SER A 13 -17.126 -5.473 0.347 1.00 0.00 O ATOM 183 CB SER A 13 -13.818 -5.506 1.283 1.00 0.00 C ATOM 184 OG SER A 13 -12.997 -4.351 1.171 1.00 0.00 O ATOM 0 H SER A 13 -13.085 -4.937 -0.883 1.00 0.00 H new ATOM 0 HA SER A 13 -15.084 -6.696 -0.009 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.408 -5.445 2.198 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.189 -6.392 1.368 1.00 0.00 H new ATOM 0 HG SER A 13 -12.135 -4.599 0.776 1.00 0.00 H new ATOM 190 N CYS A 14 -15.976 -3.539 0.335 1.00 0.00 N ATOM 191 CA CYS A 14 -17.114 -2.637 0.504 1.00 0.00 C ATOM 192 C CYS A 14 -17.098 -1.575 -0.588 1.00 0.00 C ATOM 193 O CYS A 14 -16.141 -1.481 -1.362 1.00 0.00 O ATOM 194 CB CYS A 14 -17.039 -1.943 1.874 1.00 0.00 C ATOM 195 SG CYS A 14 -17.576 -2.929 3.290 1.00 0.00 S ATOM 0 H CYS A 14 -15.084 -3.046 0.289 1.00 0.00 H new ATOM 0 HA CYS A 14 -18.033 -3.220 0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -16.009 -1.629 2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -17.646 -1.038 1.835 1.00 0.00 H new ATOM 200 N PHE A 15 -18.175 -0.791 -0.663 1.00 0.00 N ATOM 201 CA PHE A 15 -18.251 0.275 -1.631 1.00 0.00 C ATOM 202 C PHE A 15 -17.776 1.499 -0.865 1.00 0.00 C ATOM 203 O PHE A 15 -18.495 2.014 -0.005 1.00 0.00 O ATOM 204 CB PHE A 15 -19.689 0.448 -2.140 1.00 0.00 C ATOM 205 CG PHE A 15 -19.753 1.376 -3.331 1.00 0.00 C ATOM 206 CD1 PHE A 15 -19.494 2.751 -3.175 1.00 0.00 C ATOM 207 CD2 PHE A 15 -19.990 0.852 -4.612 1.00 0.00 C ATOM 208 CE1 PHE A 15 -19.429 3.591 -4.296 1.00 0.00 C ATOM 209 CE2 PHE A 15 -19.964 1.699 -5.730 1.00 0.00 C ATOM 210 CZ PHE A 15 -19.678 3.064 -5.573 1.00 0.00 C ATOM 0 H PHE A 15 -18.995 -0.883 -0.064 1.00 0.00 H new ATOM 0 HA PHE A 15 -17.649 0.087 -2.520 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -20.097 -0.525 -2.414 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -20.314 0.841 -1.338 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -19.345 3.161 -2.187 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -20.192 -0.202 -4.736 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -19.189 4.637 -4.178 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -20.164 1.300 -6.713 1.00 0.00 H new ATOM 0 HZ PHE A 15 -19.649 3.711 -6.437 1.00 0.00 H new ATOM 220 N ALA A 16 -16.551 1.937 -1.127 1.00 0.00 N ATOM 221 CA ALA A 16 -15.986 3.111 -0.497 1.00 0.00 C ATOM 222 C ALA A 16 -14.981 3.759 -1.434 1.00 0.00 C ATOM 223 O ALA A 16 -14.479 3.127 -2.369 1.00 0.00 O ATOM 224 CB ALA A 16 -15.340 2.732 0.839 1.00 0.00 C ATOM 0 H ALA A 16 -15.922 1.481 -1.788 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.777 3.832 -0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -14.918 3.623 1.305 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.093 2.300 1.498 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -14.548 2.003 0.666 1.00 0.00 H new ATOM 230 N PHE A 17 -14.638 5.007 -1.132 1.00 0.00 N ATOM 231 CA PHE A 17 -13.648 5.768 -1.867 1.00 0.00 C ATOM 232 C PHE A 17 -12.726 6.364 -0.812 1.00 0.00 C ATOM 233 O PHE A 17 -13.088 7.343 -0.151 1.00 0.00 O ATOM 234 CB PHE A 17 -14.290 6.836 -2.756 1.00 0.00 C ATOM 235 CG PHE A 17 -13.416 7.391 -3.875 1.00 0.00 C ATOM 236 CD1 PHE A 17 -12.008 7.276 -3.880 1.00 0.00 C ATOM 237 CD2 PHE A 17 -14.048 8.042 -4.948 1.00 0.00 C ATOM 238 CE1 PHE A 17 -11.256 7.799 -4.944 1.00 0.00 C ATOM 239 CE2 PHE A 17 -13.295 8.582 -6.004 1.00 0.00 C ATOM 240 CZ PHE A 17 -11.897 8.455 -6.005 1.00 0.00 C ATOM 0 H PHE A 17 -15.051 5.522 -0.355 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.092 5.137 -2.560 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -15.191 6.415 -3.201 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.605 7.666 -2.123 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.507 6.783 -3.060 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -15.124 8.128 -4.961 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -10.181 7.696 -4.945 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -13.791 9.095 -6.815 1.00 0.00 H new ATOM 0 HZ PHE A 17 -11.317 8.861 -6.820 1.00 0.00 H new ATOM 250 N VAL A 18 -11.594 5.719 -0.557 1.00 0.00 N ATOM 251 CA VAL A 18 -10.592 6.165 0.391 1.00 0.00 C ATOM 252 C VAL A 18 -9.269 5.907 -0.324 1.00 0.00 C ATOM 253 O VAL A 18 -8.823 4.763 -0.345 1.00 0.00 O ATOM 254 CB VAL A 18 -10.750 5.512 1.787 1.00 0.00 C ATOM 255 CG1 VAL A 18 -11.832 6.247 2.593 1.00 0.00 C ATOM 256 CG2 VAL A 18 -11.122 4.024 1.772 1.00 0.00 C ATOM 0 H VAL A 18 -11.345 4.845 -1.021 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.679 7.220 0.651 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.762 5.594 2.239 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.936 5.781 3.573 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.547 7.292 2.717 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.782 6.191 2.062 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.209 3.660 2.796 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.074 3.892 1.258 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.348 3.461 1.252 1.00 0.00 H new ATOM 266 N PRO A 19 -8.656 6.892 -0.995 1.00 0.00 N ATOM 267 CA PRO A 19 -7.403 6.653 -1.683 1.00 0.00 C ATOM 268 C PRO A 19 -6.312 6.341 -0.657 1.00 0.00 C ATOM 269 O PRO A 19 -6.136 7.077 0.321 1.00 0.00 O ATOM 270 CB PRO A 19 -7.114 7.933 -2.474 1.00 0.00 C ATOM 271 CG PRO A 19 -7.798 9.012 -1.638 1.00 0.00 C ATOM 272 CD PRO A 19 -9.032 8.294 -1.094 1.00 0.00 C ATOM 0 HA PRO A 19 -7.443 5.798 -2.358 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.044 8.115 -2.571 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.522 7.885 -3.484 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.153 9.370 -0.836 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.068 9.879 -2.241 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -9.320 8.692 -0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -9.886 8.425 -1.758 1.00 0.00 H new ATOM 280 N SER A 20 -5.592 5.244 -0.865 1.00 0.00 N ATOM 281 CA SER A 20 -4.479 4.785 -0.039 1.00 0.00 C ATOM 282 C SER A 20 -3.215 4.688 -0.918 1.00 0.00 C ATOM 283 O SER A 20 -3.189 5.182 -2.047 1.00 0.00 O ATOM 284 CB SER A 20 -4.854 3.546 0.789 1.00 0.00 C ATOM 285 OG SER A 20 -3.758 3.041 1.505 1.00 0.00 O ATOM 0 H SER A 20 -5.777 4.621 -1.651 1.00 0.00 H new ATOM 0 HA SER A 20 -4.235 5.508 0.739 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.654 3.803 1.484 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.243 2.772 0.127 1.00 0.00 H new ATOM 0 HG SER A 20 -3.453 3.711 2.152 1.00 0.00 H new ATOM 291 N TYR A 21 -2.113 4.190 -0.367 1.00 0.00 N ATOM 292 CA TYR A 21 -0.814 4.028 -1.003 1.00 0.00 C ATOM 293 C TYR A 21 -0.483 2.539 -1.108 1.00 0.00 C ATOM 294 O TYR A 21 -0.660 1.822 -0.129 1.00 0.00 O ATOM 295 CB TYR A 21 0.221 4.775 -0.159 1.00 0.00 C ATOM 296 CG TYR A 21 0.459 6.237 -0.552 1.00 0.00 C ATOM 297 CD1 TYR A 21 1.366 6.644 -1.567 1.00 0.00 C ATOM 298 CD2 TYR A 21 -0.282 7.224 0.119 1.00 0.00 C ATOM 299 CE1 TYR A 21 1.490 7.999 -1.928 1.00 0.00 C ATOM 300 CE2 TYR A 21 -0.116 8.585 -0.187 1.00 0.00 C ATOM 301 CZ TYR A 21 0.772 8.984 -1.210 1.00 0.00 C ATOM 302 OH TYR A 21 0.921 10.313 -1.463 1.00 0.00 O ATOM 0 H TYR A 21 -2.105 3.868 0.601 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.814 4.439 -2.013 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.095 4.744 0.884 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.169 4.241 -0.221 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.970 5.903 -2.069 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.989 6.932 0.881 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.130 8.285 -2.749 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.671 9.331 0.363 1.00 0.00 H new ATOM 0 HH TYR A 21 0.340 10.827 -0.864 1.00 0.00 H new ATOM 312 N TYR A 22 -0.017 2.104 -2.284 1.00 0.00 N ATOM 313 CA TYR A 22 0.366 0.740 -2.654 1.00 0.00 C ATOM 314 C TYR A 22 1.882 0.605 -2.782 1.00 0.00 C ATOM 315 O TYR A 22 2.514 1.481 -3.376 1.00 0.00 O ATOM 316 CB TYR A 22 -0.215 0.464 -4.046 1.00 0.00 C ATOM 317 CG TYR A 22 -0.262 -1.008 -4.415 1.00 0.00 C ATOM 318 CD1 TYR A 22 0.922 -1.724 -4.687 1.00 0.00 C ATOM 319 CD2 TYR A 22 -1.490 -1.687 -4.455 1.00 0.00 C ATOM 320 CE1 TYR A 22 0.902 -3.115 -4.854 1.00 0.00 C ATOM 321 CE2 TYR A 22 -1.529 -3.067 -4.720 1.00 0.00 C ATOM 322 CZ TYR A 22 -0.331 -3.804 -4.868 1.00 0.00 C ATOM 323 OH TYR A 22 -0.367 -5.159 -4.982 1.00 0.00 O ATOM 0 H TYR A 22 0.112 2.750 -3.063 1.00 0.00 H new ATOM 0 HA TYR A 22 0.002 0.054 -1.889 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.224 0.873 -4.095 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.380 0.995 -4.789 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.858 -1.192 -4.768 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.409 -1.147 -4.281 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.827 -3.659 -4.972 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.481 -3.568 -4.811 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.298 -5.463 -4.973 1.00 0.00 H new ATOM 333 N TYR A 23 2.496 -0.460 -2.270 1.00 0.00 N ATOM 334 CA TYR A 23 3.952 -0.620 -2.396 1.00 0.00 C ATOM 335 C TYR A 23 4.268 -1.535 -3.574 1.00 0.00 C ATOM 336 O TYR A 23 3.717 -2.634 -3.626 1.00 0.00 O ATOM 337 CB TYR A 23 4.569 -1.169 -1.107 1.00 0.00 C ATOM 338 CG TYR A 23 6.054 -1.401 -1.231 1.00 0.00 C ATOM 339 CD1 TYR A 23 6.878 -0.324 -1.555 1.00 0.00 C ATOM 340 CD2 TYR A 23 6.621 -2.669 -1.057 1.00 0.00 C ATOM 341 CE1 TYR A 23 8.241 -0.526 -1.768 1.00 0.00 C ATOM 342 CE2 TYR A 23 8.008 -2.863 -1.174 1.00 0.00 C ATOM 343 CZ TYR A 23 8.824 -1.793 -1.602 1.00 0.00 C ATOM 344 OH TYR A 23 10.158 -1.948 -1.834 1.00 0.00 O ATOM 0 H TYR A 23 2.023 -1.214 -1.772 1.00 0.00 H new ATOM 0 HA TYR A 23 4.391 0.362 -2.575 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.380 -0.471 -0.292 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.079 -2.106 -0.844 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.460 0.668 -1.641 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.983 -3.510 -0.830 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.860 0.307 -2.066 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.446 -3.822 -0.939 1.00 0.00 H new ATOM 0 HH TYR A 23 10.666 -1.559 -1.092 1.00 0.00 H new ATOM 354 N ASN A 24 5.101 -1.095 -4.523 1.00 0.00 N ATOM 355 CA ASN A 24 5.497 -1.870 -5.699 1.00 0.00 C ATOM 356 C ASN A 24 6.974 -2.215 -5.529 1.00 0.00 C ATOM 357 O ASN A 24 7.849 -1.476 -5.998 1.00 0.00 O ATOM 358 CB ASN A 24 5.271 -1.106 -7.023 1.00 0.00 C ATOM 359 CG ASN A 24 3.820 -1.028 -7.494 1.00 0.00 C ATOM 360 OD1 ASN A 24 2.966 -1.840 -7.152 1.00 0.00 O ATOM 361 ND2 ASN A 24 3.501 -0.050 -8.322 1.00 0.00 N ATOM 0 H ASN A 24 5.527 -0.169 -4.492 1.00 0.00 H new ATOM 0 HA ASN A 24 4.879 -2.765 -5.764 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.653 -0.092 -6.907 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.864 -1.583 -7.804 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.547 0.029 -8.675 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.208 0.627 -8.608 1.00 0.00 H new ATOM 368 N GLN A 25 7.271 -3.341 -4.870 1.00 0.00 N ATOM 369 CA GLN A 25 8.643 -3.787 -4.634 1.00 0.00 C ATOM 370 C GLN A 25 9.431 -3.956 -5.944 1.00 0.00 C ATOM 371 O GLN A 25 10.643 -3.738 -5.942 1.00 0.00 O ATOM 372 CB GLN A 25 8.673 -5.007 -3.689 1.00 0.00 C ATOM 373 CG GLN A 25 8.552 -6.413 -4.292 1.00 0.00 C ATOM 374 CD GLN A 25 7.360 -6.616 -5.219 1.00 0.00 C ATOM 375 OE1 GLN A 25 6.140 -6.274 -4.828 1.00 0.00 O flip ATOM 376 NE2 GLN A 25 7.544 -7.051 -6.344 1.00 0.00 N flip ATOM 0 H GLN A 25 6.563 -3.967 -4.486 1.00 0.00 H new ATOM 0 HA GLN A 25 9.180 -3.001 -4.104 1.00 0.00 H new ATOM 0 HB2 GLN A 25 9.607 -4.968 -3.129 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.864 -4.886 -2.969 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.465 -6.635 -4.845 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.488 -7.136 -3.479 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.484 -7.313 -6.642 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.758 -7.152 -6.986 1.00 0.00 H new ATOM 385 N TYR A 26 8.745 -4.227 -7.065 1.00 0.00 N ATOM 386 CA TYR A 26 9.341 -4.393 -8.389 1.00 0.00 C ATOM 387 C TYR A 26 10.098 -3.140 -8.833 1.00 0.00 C ATOM 388 O TYR A 26 11.077 -3.257 -9.567 1.00 0.00 O ATOM 389 CB TYR A 26 8.260 -4.638 -9.455 1.00 0.00 C ATOM 390 CG TYR A 26 7.419 -5.886 -9.310 1.00 0.00 C ATOM 391 CD1 TYR A 26 7.865 -7.111 -9.845 1.00 0.00 C ATOM 392 CD2 TYR A 26 6.159 -5.808 -8.690 1.00 0.00 C ATOM 393 CE1 TYR A 26 7.057 -8.259 -9.755 1.00 0.00 C ATOM 394 CE2 TYR A 26 5.350 -6.953 -8.599 1.00 0.00 C ATOM 395 CZ TYR A 26 5.796 -8.185 -9.124 1.00 0.00 C ATOM 396 OH TYR A 26 5.005 -9.288 -9.043 1.00 0.00 O ATOM 0 H TYR A 26 7.731 -4.339 -7.070 1.00 0.00 H new ATOM 0 HA TYR A 26 10.018 -5.243 -8.304 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.590 -3.778 -9.461 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.747 -4.670 -10.430 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.830 -7.169 -10.326 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.814 -4.869 -8.284 1.00 0.00 H new ATOM 0 HE1 TYR A 26 7.401 -9.196 -10.168 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.382 -6.890 -8.125 1.00 0.00 H new ATOM 0 HH TYR A 26 4.174 -9.061 -8.577 1.00 0.00 H new ATOM 406 N SER A 27 9.655 -1.960 -8.396 1.00 0.00 N ATOM 407 CA SER A 27 10.245 -0.667 -8.737 1.00 0.00 C ATOM 408 C SER A 27 10.830 0.020 -7.495 1.00 0.00 C ATOM 409 O SER A 27 11.242 1.180 -7.556 1.00 0.00 O ATOM 410 CB SER A 27 9.156 0.145 -9.453 1.00 0.00 C ATOM 411 OG SER A 27 9.632 1.322 -10.068 1.00 0.00 O ATOM 0 H SER A 27 8.850 -1.877 -7.775 1.00 0.00 H new ATOM 0 HA SER A 27 11.097 -0.774 -9.408 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.686 -0.484 -10.209 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.382 0.410 -8.733 1.00 0.00 H new ATOM 0 HG SER A 27 10.313 1.737 -9.498 1.00 0.00 H new ATOM 417 N ASN A 28 10.884 -0.695 -6.361 1.00 0.00 N ATOM 418 CA ASN A 28 11.387 -0.241 -5.080 1.00 0.00 C ATOM 419 C ASN A 28 10.846 1.154 -4.773 1.00 0.00 C ATOM 420 O ASN A 28 11.590 2.088 -4.492 1.00 0.00 O ATOM 421 CB ASN A 28 12.919 -0.339 -5.091 1.00 0.00 C ATOM 422 CG ASN A 28 13.549 -0.115 -3.729 1.00 0.00 C ATOM 423 OD1 ASN A 28 13.159 -0.867 -2.712 1.00 0.00 O flip ATOM 424 ND2 ASN A 28 14.455 0.691 -3.577 1.00 0.00 N flip ATOM 0 H ASN A 28 10.556 -1.660 -6.324 1.00 0.00 H new ATOM 0 HA ASN A 28 11.037 -0.874 -4.265 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.210 -1.323 -5.460 1.00 0.00 H new ATOM 0 HB3 ASN A 28 13.317 0.395 -5.792 1.00 0.00 H new ATOM 0 HD21 ASN A 28 14.758 1.272 -4.359 1.00 0.00 H new ATOM 0 HD22 ASN A 28 14.909 0.783 -2.668 1.00 0.00 H new ATOM 431 N THR A 29 9.532 1.320 -4.905 1.00 0.00 N ATOM 432 CA THR A 29 8.859 2.578 -4.641 1.00 0.00 C ATOM 433 C THR A 29 7.398 2.281 -4.338 1.00 0.00 C ATOM 434 O THR A 29 6.990 1.118 -4.239 1.00 0.00 O ATOM 435 CB THR A 29 9.072 3.564 -5.804 1.00 0.00 C ATOM 436 OG1 THR A 29 8.879 4.896 -5.377 1.00 0.00 O ATOM 437 CG2 THR A 29 8.208 3.296 -7.040 1.00 0.00 C ATOM 0 H THR A 29 8.903 0.574 -5.202 1.00 0.00 H new ATOM 0 HA THR A 29 9.282 3.076 -3.769 1.00 0.00 H new ATOM 0 HB THR A 29 10.105 3.406 -6.113 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.021 5.505 -6.131 1.00 0.00 H new ATOM 0 HG21 THR A 29 8.427 4.040 -7.805 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.427 2.301 -7.428 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.154 3.355 -6.767 1.00 0.00 H new ATOM 445 N CYS A 30 6.605 3.327 -4.151 1.00 0.00 N ATOM 446 CA CYS A 30 5.213 3.211 -3.846 1.00 0.00 C ATOM 447 C CYS A 30 4.449 4.203 -4.724 1.00 0.00 C ATOM 448 O CYS A 30 5.046 5.131 -5.272 1.00 0.00 O ATOM 449 CB CYS A 30 5.057 3.507 -2.359 1.00 0.00 C ATOM 450 SG CYS A 30 6.376 3.230 -1.168 1.00 0.00 S ATOM 0 H CYS A 30 6.931 4.291 -4.211 1.00 0.00 H new ATOM 0 HA CYS A 30 4.813 2.217 -4.048 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.782 4.559 -2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.201 2.927 -2.015 1.00 0.00 H new ATOM 455 N HIS A 31 3.145 4.002 -4.884 1.00 0.00 N ATOM 456 CA HIS A 31 2.276 4.847 -5.678 1.00 0.00 C ATOM 457 C HIS A 31 0.860 4.777 -5.108 1.00 0.00 C ATOM 458 O HIS A 31 0.419 3.704 -4.678 1.00 0.00 O ATOM 459 CB HIS A 31 2.327 4.361 -7.139 1.00 0.00 C ATOM 460 CG HIS A 31 2.094 5.448 -8.150 1.00 0.00 C ATOM 461 ND1 HIS A 31 1.414 5.334 -9.341 1.00 0.00 N ATOM 462 CD2 HIS A 31 2.605 6.711 -8.083 1.00 0.00 C ATOM 463 CE1 HIS A 31 1.463 6.525 -9.955 1.00 0.00 C ATOM 464 NE2 HIS A 31 2.190 7.398 -9.231 1.00 0.00 N ATOM 0 H HIS A 31 2.654 3.221 -4.449 1.00 0.00 H new ATOM 0 HA HIS A 31 2.600 5.887 -5.648 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.300 3.906 -7.327 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.578 3.581 -7.279 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.219 7.109 -7.288 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.987 6.752 -10.897 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.397 8.367 -9.471 1.00 0.00 H new ATOM 472 N SER A 32 0.142 5.900 -5.091 1.00 0.00 N ATOM 473 CA SER A 32 -1.215 5.952 -4.574 1.00 0.00 C ATOM 474 C SER A 32 -2.157 5.079 -5.415 1.00 0.00 C ATOM 475 O SER A 32 -2.030 5.025 -6.639 1.00 0.00 O ATOM 476 CB SER A 32 -1.674 7.405 -4.445 1.00 0.00 C ATOM 477 OG SER A 32 -1.280 8.196 -5.554 1.00 0.00 O ATOM 0 H SER A 32 0.489 6.795 -5.436 1.00 0.00 H new ATOM 0 HA SER A 32 -1.240 5.528 -3.570 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.759 7.433 -4.349 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.262 7.834 -3.531 1.00 0.00 H new ATOM 0 HG SER A 32 -1.596 9.115 -5.429 1.00 0.00 H new ATOM 483 N PHE A 33 -3.070 4.361 -4.757 1.00 0.00 N ATOM 484 CA PHE A 33 -4.077 3.457 -5.330 1.00 0.00 C ATOM 485 C PHE A 33 -5.436 3.738 -4.678 1.00 0.00 C ATOM 486 O PHE A 33 -5.543 4.667 -3.870 1.00 0.00 O ATOM 487 CB PHE A 33 -3.646 1.975 -5.243 1.00 0.00 C ATOM 488 CG PHE A 33 -3.939 1.228 -3.943 1.00 0.00 C ATOM 489 CD1 PHE A 33 -3.224 1.514 -2.767 1.00 0.00 C ATOM 490 CD2 PHE A 33 -4.944 0.243 -3.894 1.00 0.00 C ATOM 491 CE1 PHE A 33 -3.502 0.837 -1.564 1.00 0.00 C ATOM 492 CE2 PHE A 33 -5.258 -0.401 -2.682 1.00 0.00 C ATOM 493 CZ PHE A 33 -4.540 -0.104 -1.509 1.00 0.00 C ATOM 0 H PHE A 33 -3.132 4.396 -3.739 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.172 3.653 -6.398 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -4.131 1.436 -6.057 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -2.572 1.926 -5.424 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -2.449 2.265 -2.786 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -5.479 -0.021 -4.794 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.914 1.043 -0.682 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.056 -1.128 -2.652 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.785 -0.594 -0.579 1.00 0.00 H new ATOM 503 N THR A 34 -6.496 3.010 -5.024 1.00 0.00 N ATOM 504 CA THR A 34 -7.844 3.189 -4.447 1.00 0.00 C ATOM 505 C THR A 34 -8.143 2.084 -3.414 1.00 0.00 C ATOM 506 O THR A 34 -7.985 0.904 -3.735 1.00 0.00 O ATOM 507 CB THR A 34 -8.903 3.222 -5.564 1.00 0.00 C ATOM 508 OG1 THR A 34 -8.691 2.195 -6.514 1.00 0.00 O ATOM 509 CG2 THR A 34 -8.926 4.556 -6.309 1.00 0.00 C ATOM 0 H THR A 34 -6.451 2.267 -5.722 1.00 0.00 H new ATOM 0 HA THR A 34 -7.880 4.145 -3.925 1.00 0.00 H new ATOM 0 HB THR A 34 -9.859 3.076 -5.061 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.381 2.244 -7.208 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.690 4.526 -7.086 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.152 5.360 -5.609 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.952 4.735 -6.765 1.00 0.00 H new ATOM 517 N TYR A 35 -8.560 2.432 -2.184 1.00 0.00 N ATOM 518 CA TYR A 35 -8.865 1.475 -1.116 1.00 0.00 C ATOM 519 C TYR A 35 -10.327 1.592 -0.660 1.00 0.00 C ATOM 520 O TYR A 35 -11.095 2.404 -1.179 1.00 0.00 O ATOM 521 CB TYR A 35 -7.879 1.667 0.051 1.00 0.00 C ATOM 522 CG TYR A 35 -7.888 0.647 1.170 1.00 0.00 C ATOM 523 CD1 TYR A 35 -7.450 -0.671 0.937 1.00 0.00 C ATOM 524 CD2 TYR A 35 -8.287 1.036 2.463 1.00 0.00 C ATOM 525 CE1 TYR A 35 -7.416 -1.595 1.994 1.00 0.00 C ATOM 526 CE2 TYR A 35 -8.270 0.112 3.520 1.00 0.00 C ATOM 527 CZ TYR A 35 -7.856 -1.215 3.281 1.00 0.00 C ATOM 528 OH TYR A 35 -7.851 -2.117 4.296 1.00 0.00 O ATOM 0 H TYR A 35 -8.695 3.403 -1.904 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.742 0.463 -1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.872 1.696 -0.365 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -8.070 2.646 0.491 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -7.141 -0.971 -0.053 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.608 2.051 2.643 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -7.053 -2.598 1.822 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.572 0.416 4.511 1.00 0.00 H new ATOM 0 HH TYR A 35 -7.130 -2.766 4.154 1.00 0.00 H new ATOM 538 N SER A 36 -10.737 0.754 0.287 1.00 0.00 N ATOM 539 CA SER A 36 -12.048 0.684 0.919 1.00 0.00 C ATOM 540 C SER A 36 -11.760 0.296 2.366 1.00 0.00 C ATOM 541 O SER A 36 -10.931 -0.581 2.587 1.00 0.00 O ATOM 542 CB SER A 36 -12.950 -0.328 0.211 1.00 0.00 C ATOM 543 OG SER A 36 -13.381 0.268 -0.991 1.00 0.00 O ATOM 0 H SER A 36 -10.106 0.047 0.663 1.00 0.00 H new ATOM 0 HA SER A 36 -12.590 1.628 0.863 1.00 0.00 H new ATOM 0 HB2 SER A 36 -12.408 -1.252 0.010 1.00 0.00 H new ATOM 0 HB3 SER A 36 -13.802 -0.589 0.838 1.00 0.00 H new ATOM 0 HG SER A 36 -12.860 1.081 -1.158 1.00 0.00 H new ATOM 549 N GLY A 37 -12.396 0.940 3.344 1.00 0.00 N ATOM 550 CA GLY A 37 -12.193 0.682 4.766 1.00 0.00 C ATOM 551 C GLY A 37 -12.303 -0.785 5.183 1.00 0.00 C ATOM 552 O GLY A 37 -11.493 -1.228 6.002 1.00 0.00 O ATOM 0 H GLY A 37 -13.082 1.673 3.163 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.207 1.051 5.049 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -12.924 1.260 5.332 1.00 0.00 H new ATOM 556 N CYS A 38 -13.299 -1.508 4.666 1.00 0.00 N ATOM 557 CA CYS A 38 -13.535 -2.921 4.963 1.00 0.00 C ATOM 558 C CYS A 38 -12.456 -3.827 4.355 1.00 0.00 C ATOM 559 O CYS A 38 -11.605 -3.364 3.597 1.00 0.00 O ATOM 560 CB CYS A 38 -14.877 -3.337 4.356 1.00 0.00 C ATOM 561 SG CYS A 38 -16.319 -2.330 4.760 1.00 0.00 S ATOM 0 H CYS A 38 -13.979 -1.117 4.014 1.00 0.00 H new ATOM 0 HA CYS A 38 -13.522 -3.034 6.047 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -14.767 -3.348 3.272 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -15.084 -4.361 4.666 1.00 0.00 H new ATOM 566 N GLY A 39 -12.556 -5.136 4.624 1.00 0.00 N ATOM 567 CA GLY A 39 -11.681 -6.205 4.154 1.00 0.00 C ATOM 568 C GLY A 39 -10.247 -5.737 4.015 1.00 0.00 C ATOM 569 O GLY A 39 -9.580 -5.450 5.010 1.00 0.00 O ATOM 0 H GLY A 39 -13.304 -5.495 5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.724 -7.043 4.850 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.039 -6.571 3.192 1.00 0.00 H new ATOM 573 N GLY A 40 -9.787 -5.653 2.768 1.00 0.00 N ATOM 574 CA GLY A 40 -8.450 -5.207 2.455 1.00 0.00 C ATOM 575 C GLY A 40 -7.370 -6.105 3.038 1.00 0.00 C ATOM 576 O GLY A 40 -7.632 -7.136 3.663 1.00 0.00 O ATOM 0 H GLY A 40 -10.343 -5.896 1.948 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.332 -5.163 1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.314 -4.193 2.832 1.00 0.00 H new ATOM 580 N ASN A 41 -6.132 -5.721 2.752 1.00 0.00 N ATOM 581 CA ASN A 41 -4.935 -6.399 3.230 1.00 0.00 C ATOM 582 C ASN A 41 -3.970 -5.334 3.717 1.00 0.00 C ATOM 583 O ASN A 41 -4.074 -4.167 3.323 1.00 0.00 O ATOM 584 CB ASN A 41 -4.271 -7.327 2.195 1.00 0.00 C ATOM 585 CG ASN A 41 -5.174 -8.494 1.809 1.00 0.00 C ATOM 586 OD1 ASN A 41 -6.217 -8.304 1.195 1.00 0.00 O ATOM 587 ND2 ASN A 41 -4.796 -9.713 2.159 1.00 0.00 N ATOM 0 H ASN A 41 -5.928 -4.910 2.167 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.226 -7.071 4.037 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.019 -6.753 1.303 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.335 -7.712 2.601 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.377 -10.516 1.918 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.924 -9.850 2.670 1.00 0.00 H new ATOM 594 N ALA A 42 -2.959 -5.768 4.472 1.00 0.00 N ATOM 595 CA ALA A 42 -1.950 -4.900 5.061 1.00 0.00 C ATOM 596 C ALA A 42 -1.171 -4.015 4.079 1.00 0.00 C ATOM 597 O ALA A 42 -0.479 -3.114 4.545 1.00 0.00 O ATOM 598 CB ALA A 42 -1.007 -5.718 5.934 1.00 0.00 C ATOM 0 H ALA A 42 -2.820 -6.754 4.693 1.00 0.00 H new ATOM 0 HA ALA A 42 -2.507 -4.185 5.667 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.255 -5.062 6.371 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.574 -6.200 6.730 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -0.516 -6.478 5.326 1.00 0.00 H new ATOM 604 N ASN A 43 -1.267 -4.231 2.758 1.00 0.00 N ATOM 605 CA ASN A 43 -0.579 -3.396 1.771 1.00 0.00 C ATOM 606 C ASN A 43 -1.129 -1.953 1.744 1.00 0.00 C ATOM 607 O ASN A 43 -0.647 -1.128 0.978 1.00 0.00 O ATOM 608 CB ASN A 43 -0.675 -4.052 0.394 1.00 0.00 C ATOM 609 CG ASN A 43 0.137 -3.307 -0.660 1.00 0.00 C ATOM 610 OD1 ASN A 43 1.341 -3.125 -0.536 1.00 0.00 O ATOM 611 ND2 ASN A 43 -0.476 -2.912 -1.756 1.00 0.00 N ATOM 0 H ASN A 43 -1.820 -4.984 2.350 1.00 0.00 H new ATOM 0 HA ASN A 43 0.469 -3.319 2.059 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.324 -5.082 0.459 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.719 -4.091 0.084 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.052 -2.455 -2.500 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.479 -3.063 -1.862 1.00 0.00 H new ATOM 618 N ARG A 44 -2.196 -1.643 2.491 1.00 0.00 N ATOM 619 CA ARG A 44 -2.755 -0.294 2.559 1.00 0.00 C ATOM 620 C ARG A 44 -1.920 0.488 3.566 1.00 0.00 C ATOM 621 O ARG A 44 -1.653 -0.012 4.660 1.00 0.00 O ATOM 622 CB ARG A 44 -4.236 -0.353 2.965 1.00 0.00 C ATOM 623 CG ARG A 44 -4.780 0.935 3.627 1.00 0.00 C ATOM 624 CD ARG A 44 -4.848 0.913 5.150 1.00 0.00 C ATOM 625 NE ARG A 44 -5.690 -0.190 5.613 1.00 0.00 N ATOM 626 CZ ARG A 44 -6.208 -0.318 6.841 1.00 0.00 C ATOM 627 NH1 ARG A 44 -5.968 0.605 7.766 1.00 0.00 N ATOM 628 NH2 ARG A 44 -6.975 -1.356 7.157 1.00 0.00 N ATOM 0 H ARG A 44 -2.694 -2.324 3.065 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.718 0.201 1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.833 -0.569 2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.376 -1.186 3.654 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.153 1.772 3.321 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -5.780 1.127 3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.844 0.809 5.563 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.246 1.860 5.515 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.901 -0.927 4.940 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.388 1.413 7.541 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.364 0.505 8.701 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.178 -2.072 6.459 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.361 -1.437 8.098 1.00 0.00 H new ATOM 642 N PHE A 45 -1.577 1.726 3.232 1.00 0.00 N ATOM 643 CA PHE A 45 -0.790 2.649 4.054 1.00 0.00 C ATOM 644 C PHE A 45 -1.461 4.025 4.053 1.00 0.00 C ATOM 645 O PHE A 45 -2.516 4.210 3.443 1.00 0.00 O ATOM 646 CB PHE A 45 0.653 2.763 3.525 1.00 0.00 C ATOM 647 CG PHE A 45 1.269 1.494 2.981 1.00 0.00 C ATOM 648 CD1 PHE A 45 1.269 0.289 3.712 1.00 0.00 C ATOM 649 CD2 PHE A 45 1.790 1.515 1.682 1.00 0.00 C ATOM 650 CE1 PHE A 45 1.750 -0.894 3.119 1.00 0.00 C ATOM 651 CE2 PHE A 45 2.273 0.343 1.103 1.00 0.00 C ATOM 652 CZ PHE A 45 2.260 -0.867 1.811 1.00 0.00 C ATOM 0 H PHE A 45 -1.851 2.137 2.340 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.746 2.263 5.072 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.670 3.517 2.738 1.00 0.00 H new ATOM 0 HB3 PHE A 45 1.285 3.131 4.333 1.00 0.00 H new ATOM 0 HD1 PHE A 45 0.900 0.273 4.727 1.00 0.00 H new ATOM 0 HD2 PHE A 45 1.818 2.441 1.127 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.727 -1.822 3.670 1.00 0.00 H new ATOM 0 HE2 PHE A 45 2.662 0.367 0.096 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.639 -1.770 1.355 1.00 0.00 H new ATOM 662 N ARG A 46 -0.851 5.015 4.706 1.00 0.00 N ATOM 663 CA ARG A 46 -1.377 6.384 4.775 1.00 0.00 C ATOM 664 C ARG A 46 -0.478 7.406 4.092 1.00 0.00 C ATOM 665 O ARG A 46 -0.908 8.540 3.901 1.00 0.00 O ATOM 666 CB ARG A 46 -1.753 6.776 6.213 1.00 0.00 C ATOM 667 CG ARG A 46 -0.805 6.307 7.325 1.00 0.00 C ATOM 668 CD ARG A 46 0.683 6.599 7.118 1.00 0.00 C ATOM 669 NE ARG A 46 0.950 8.044 7.049 1.00 0.00 N ATOM 670 CZ ARG A 46 1.574 8.766 7.983 1.00 0.00 C ATOM 671 NH1 ARG A 46 2.019 8.212 9.099 1.00 0.00 N ATOM 672 NH2 ARG A 46 1.781 10.056 7.776 1.00 0.00 N ATOM 0 H ARG A 46 0.029 4.891 5.207 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.301 6.392 4.197 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.824 7.863 6.262 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.747 6.382 6.424 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.118 6.773 8.260 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.928 5.231 7.448 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.257 6.162 7.935 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.023 6.122 6.199 1.00 0.00 H new ATOM 0 HE ARG A 46 0.631 8.537 6.215 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.888 7.213 9.260 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.493 8.784 9.798 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.465 10.491 6.909 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.257 10.616 8.483 1.00 0.00 H new ATOM 686 N THR A 47 0.766 7.063 3.768 1.00 0.00 N ATOM 687 CA THR A 47 1.675 7.974 3.094 1.00 0.00 C ATOM 688 C THR A 47 2.826 7.217 2.459 1.00 0.00 C ATOM 689 O THR A 47 3.187 6.121 2.909 1.00 0.00 O ATOM 690 CB THR A 47 2.199 9.050 4.064 1.00 0.00 C ATOM 691 OG1 THR A 47 2.844 10.073 3.346 1.00 0.00 O ATOM 692 CG2 THR A 47 3.212 8.468 5.046 1.00 0.00 C ATOM 0 H THR A 47 1.168 6.147 3.967 1.00 0.00 H new ATOM 0 HA THR A 47 1.120 8.476 2.302 1.00 0.00 H new ATOM 0 HB THR A 47 1.339 9.438 4.610 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.888 10.882 3.897 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.562 9.253 5.716 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.740 7.677 5.629 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.058 8.057 4.495 1.00 0.00 H new ATOM 700 N ILE A 48 3.418 7.838 1.439 1.00 0.00 N ATOM 701 CA ILE A 48 4.563 7.291 0.757 1.00 0.00 C ATOM 702 C ILE A 48 5.768 7.367 1.709 1.00 0.00 C ATOM 703 O ILE A 48 6.664 6.538 1.639 1.00 0.00 O ATOM 704 CB ILE A 48 4.828 7.936 -0.622 1.00 0.00 C ATOM 705 CG1 ILE A 48 6.100 7.336 -1.268 1.00 0.00 C ATOM 706 CG2 ILE A 48 4.878 9.475 -0.543 1.00 0.00 C ATOM 707 CD1 ILE A 48 6.301 7.749 -2.727 1.00 0.00 C ATOM 0 H ILE A 48 3.107 8.737 1.071 1.00 0.00 H new ATOM 0 HA ILE A 48 4.365 6.248 0.510 1.00 0.00 H new ATOM 0 HB ILE A 48 3.986 7.698 -1.271 1.00 0.00 H new ATOM 0 HG12 ILE A 48 6.971 7.644 -0.689 1.00 0.00 H new ATOM 0 HG13 ILE A 48 6.048 6.249 -1.211 1.00 0.00 H new ATOM 0 HG21 ILE A 48 5.066 9.884 -1.535 1.00 0.00 H new ATOM 0 HG22 ILE A 48 3.925 9.851 -0.170 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.678 9.779 0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 48 7.212 7.291 -3.113 1.00 0.00 H new ATOM 0 HD12 ILE A 48 5.449 7.417 -3.320 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.386 8.834 -2.790 1.00 0.00 H new ATOM 719 N ASP A 49 5.780 8.322 2.641 1.00 0.00 N ATOM 720 CA ASP A 49 6.860 8.514 3.608 1.00 0.00 C ATOM 721 C ASP A 49 7.058 7.245 4.437 1.00 0.00 C ATOM 722 O ASP A 49 8.186 6.842 4.700 1.00 0.00 O ATOM 723 CB ASP A 49 6.645 9.692 4.586 1.00 0.00 C ATOM 724 CG ASP A 49 5.708 10.819 4.158 1.00 0.00 C ATOM 725 OD1 ASP A 49 5.799 11.332 3.024 1.00 0.00 O ATOM 726 OD2 ASP A 49 4.856 11.202 4.995 1.00 0.00 O ATOM 0 H ASP A 49 5.023 8.997 2.746 1.00 0.00 H new ATOM 0 HA ASP A 49 7.738 8.748 3.005 1.00 0.00 H new ATOM 0 HB2 ASP A 49 6.268 9.283 5.523 1.00 0.00 H new ATOM 0 HB3 ASP A 49 7.620 10.131 4.799 1.00 0.00 H new ATOM 731 N GLU A 50 5.958 6.633 4.892 1.00 0.00 N ATOM 732 CA GLU A 50 5.998 5.435 5.708 1.00 0.00 C ATOM 733 C GLU A 50 6.272 4.231 4.823 1.00 0.00 C ATOM 734 O GLU A 50 7.112 3.408 5.175 1.00 0.00 O ATOM 735 CB GLU A 50 4.696 5.239 6.502 1.00 0.00 C ATOM 736 CG GLU A 50 4.469 6.289 7.602 1.00 0.00 C ATOM 737 CD GLU A 50 5.557 6.318 8.679 1.00 0.00 C ATOM 738 OE1 GLU A 50 5.692 5.324 9.425 1.00 0.00 O ATOM 739 OE2 GLU A 50 6.250 7.354 8.799 1.00 0.00 O ATOM 0 H GLU A 50 5.013 6.965 4.697 1.00 0.00 H new ATOM 0 HA GLU A 50 6.802 5.544 6.436 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.854 5.265 5.811 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.705 4.248 6.956 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.405 7.274 7.140 1.00 0.00 H new ATOM 0 HG3 GLU A 50 3.508 6.097 8.078 1.00 0.00 H new ATOM 746 N CYS A 51 5.602 4.131 3.671 1.00 0.00 N ATOM 747 CA CYS A 51 5.808 2.995 2.784 1.00 0.00 C ATOM 748 C CYS A 51 7.261 2.896 2.303 1.00 0.00 C ATOM 749 O CYS A 51 7.793 1.794 2.171 1.00 0.00 O ATOM 750 CB CYS A 51 4.832 3.067 1.601 1.00 0.00 C ATOM 751 SG CYS A 51 5.394 4.168 0.307 1.00 0.00 S ATOM 0 H CYS A 51 4.923 4.815 3.339 1.00 0.00 H new ATOM 0 HA CYS A 51 5.605 2.086 3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.694 2.068 1.188 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.858 3.401 1.959 1.00 0.00 H new ATOM 756 N ASN A 52 7.908 4.039 2.054 1.00 0.00 N ATOM 757 CA ASN A 52 9.269 4.070 1.572 1.00 0.00 C ATOM 758 C ASN A 52 10.210 3.764 2.720 1.00 0.00 C ATOM 759 O ASN A 52 10.857 2.725 2.700 1.00 0.00 O ATOM 760 CB ASN A 52 9.570 5.312 0.711 1.00 0.00 C ATOM 761 CG ASN A 52 10.067 6.541 1.447 1.00 0.00 C ATOM 762 OD1 ASN A 52 11.160 6.568 1.996 1.00 0.00 O ATOM 763 ND2 ASN A 52 9.268 7.583 1.435 1.00 0.00 N ATOM 0 H ASN A 52 7.493 4.961 2.185 1.00 0.00 H new ATOM 0 HA ASN A 52 9.441 3.275 0.846 1.00 0.00 H new ATOM 0 HB2 ASN A 52 10.315 5.037 -0.036 1.00 0.00 H new ATOM 0 HB3 ASN A 52 8.662 5.581 0.171 1.00 0.00 H new ATOM 0 HD21 ASN A 52 9.552 8.449 1.893 1.00 0.00 H new ATOM 0 HD22 ASN A 52 8.363 7.526 0.968 1.00 0.00 H new ATOM 770 N ARG A 53 10.165 4.537 3.799 1.00 0.00 N ATOM 771 CA ARG A 53 11.046 4.305 4.949 1.00 0.00 C ATOM 772 C ARG A 53 10.973 2.867 5.504 1.00 0.00 C ATOM 773 O ARG A 53 11.969 2.357 6.029 1.00 0.00 O ATOM 774 CB ARG A 53 10.785 5.373 6.028 1.00 0.00 C ATOM 775 CG ARG A 53 9.594 5.044 6.935 1.00 0.00 C ATOM 776 CD ARG A 53 9.115 6.233 7.771 1.00 0.00 C ATOM 777 NE ARG A 53 10.102 6.622 8.776 1.00 0.00 N ATOM 778 CZ ARG A 53 9.883 7.372 9.856 1.00 0.00 C ATOM 779 NH1 ARG A 53 8.674 7.855 10.130 1.00 0.00 N ATOM 780 NH2 ARG A 53 10.909 7.622 10.657 1.00 0.00 N ATOM 0 H ARG A 53 9.531 5.329 3.906 1.00 0.00 H new ATOM 0 HA ARG A 53 12.074 4.406 4.601 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.679 5.485 6.641 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.609 6.333 5.543 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.768 4.686 6.321 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.871 4.229 7.603 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.911 7.080 7.115 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.177 5.977 8.263 1.00 0.00 H new ATOM 0 HE ARG A 53 11.055 6.286 8.637 1.00 0.00 H new ATOM 0 HH11 ARG A 53 7.891 7.654 9.508 1.00 0.00 H new ATOM 0 HH12 ARG A 53 8.530 8.427 10.962 1.00 0.00 H new ATOM 0 HH21 ARG A 53 11.831 7.244 10.438 1.00 0.00 H new ATOM 0 HH22 ARG A 53 10.777 8.192 11.492 1.00 0.00 H new ATOM 794 N THR A 54 9.828 2.188 5.362 1.00 0.00 N ATOM 795 CA THR A 54 9.622 0.837 5.861 1.00 0.00 C ATOM 796 C THR A 54 9.808 -0.297 4.833 1.00 0.00 C ATOM 797 O THR A 54 10.042 -1.422 5.279 1.00 0.00 O ATOM 798 CB THR A 54 8.240 0.816 6.540 1.00 0.00 C ATOM 799 OG1 THR A 54 8.212 -0.085 7.628 1.00 0.00 O ATOM 800 CG2 THR A 54 7.091 0.481 5.582 1.00 0.00 C ATOM 0 H THR A 54 9.011 2.574 4.889 1.00 0.00 H new ATOM 0 HA THR A 54 10.417 0.612 6.573 1.00 0.00 H new ATOM 0 HB THR A 54 8.085 1.834 6.897 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.322 -0.074 8.039 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.148 0.484 6.129 1.00 0.00 H new ATOM 0 HG22 THR A 54 7.051 1.225 4.787 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.255 -0.505 5.148 1.00 0.00 H new ATOM 808 N CYS A 55 9.744 -0.063 3.510 1.00 0.00 N ATOM 809 CA CYS A 55 9.891 -1.119 2.506 1.00 0.00 C ATOM 810 C CYS A 55 10.810 -0.756 1.338 1.00 0.00 C ATOM 811 O CYS A 55 11.162 -1.629 0.552 1.00 0.00 O ATOM 812 CB CYS A 55 8.505 -1.467 1.934 1.00 0.00 C ATOM 813 SG CYS A 55 7.190 -1.708 3.154 1.00 0.00 S ATOM 0 H CYS A 55 9.589 0.864 3.113 1.00 0.00 H new ATOM 0 HA CYS A 55 10.351 -1.961 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 55 8.203 -0.671 1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 55 8.595 -2.376 1.340 1.00 0.00 H new ATOM 818 N VAL A 56 11.168 0.503 1.146 1.00 0.00 N ATOM 819 CA VAL A 56 12.036 0.933 0.054 1.00 0.00 C ATOM 820 C VAL A 56 13.497 0.872 0.490 1.00 0.00 C ATOM 821 O VAL A 56 14.072 1.867 0.931 1.00 0.00 O ATOM 822 CB VAL A 56 11.616 2.313 -0.482 1.00 0.00 C ATOM 823 CG1 VAL A 56 12.546 2.898 -1.543 1.00 0.00 C ATOM 824 CG2 VAL A 56 10.248 2.221 -1.166 1.00 0.00 C ATOM 0 H VAL A 56 10.862 1.267 1.749 1.00 0.00 H new ATOM 0 HA VAL A 56 11.926 0.245 -0.785 1.00 0.00 H new ATOM 0 HB VAL A 56 11.628 2.952 0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 56 12.170 3.871 -1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 56 13.546 3.014 -1.126 1.00 0.00 H new ATOM 0 HG13 VAL A 56 12.587 2.227 -2.401 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.962 3.204 -1.541 1.00 0.00 H new ATOM 0 HG22 VAL A 56 10.303 1.518 -1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 56 9.504 1.876 -0.447 1.00 0.00 H new ATOM 834 N GLY A 57 14.114 -0.296 0.301 1.00 0.00 N ATOM 835 CA GLY A 57 15.516 -0.468 0.641 1.00 0.00 C ATOM 836 C GLY A 57 15.652 -1.058 2.015 1.00 0.00 C ATOM 837 O GLY A 57 15.380 -2.274 2.128 1.00 0.00 O ATOM 0 H GLY A 57 13.664 -1.127 -0.083 1.00 0.00 H new ATOM 0 HA2 GLY A 57 15.997 -1.118 -0.090 1.00 0.00 H new ATOM 0 HA3 GLY A 57 16.028 0.493 0.599 1.00 0.00 H new TER 841 GLY A 57