USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 403 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 16 CYS SG : rot -170:sc= -1.51 USER MOD Set 1.2: A 22 CYS SG : rot -126:sc= -5.33! USER MOD Set 1.3: A 37 CYS SG : rot 120:sc= -1.23! USER MOD Set 1.4: A 47 CYS SG : rot 180:sc= 0.725 USER MOD Set 2.1: A 44 ASN : amide:sc= -11.1! C(o=-15!,f=-13!) USER MOD Set 2.2: A 46 GLN : amide:sc= -4.25! K(o=-15!,f=-5.9) USER MOD Set 3.1: A 26 CYS SG : rot 92:sc= -0.727! USER MOD Set 3.2: A 30 LYS NZ :NH3+ -141:sc= 0.964 (180deg=-2.38!) USER MOD Set 4.1: A 14 SER OG : rot -22:sc= 1.06 USER MOD Set 4.2: A 17 GLN : amide:sc= -1.22! C(o=-0.16!,f=-6!) USER MOD Set 5.1: A 6 LYS NZ :NH3+ -107:sc= -2.4 (180deg=-5.03!) USER MOD Set 5.2: A 8 TYR OH : rot 30:sc= 0 USER MOD Set 5.3: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 CYS SG : rot -140:sc= -0.685 USER MOD Single : A 5 LYS NZ :NH3+ 167:sc= -1.15 (180deg=-1.49) USER MOD Single : A 10 ASN : amide:sc= -3.81! C(o=-3.8!,f=-9!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.439) USER MOD Single : A 20 ASN : amide:sc=-0.00164 K(o=-0.0016,f=-0.74) USER MOD Single : A 21 GLN : amide:sc= -0.327 X(o=-0.33,f=-0.71!) USER MOD Single : A 23 ASN : amide:sc= -4.99! C(o=-5!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -133:sc= -3.3! (180deg=-5.94!) USER MOD Single : A 31 HIS : no HD1:sc= -0.158 X(o=-0.16,f=-0.041) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 163:sc=-0.00428 (180deg=-0.237) USER MOD Single : A 49 CYS SG : rot 120:sc= -6.07! USER MOD Single : A 52 CYS SG : rot 180:sc= -2.15! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -12.862 -5.684 10.444 1.00 1.00 N ATOM 2 CA ASP A 2 -12.664 -4.240 10.380 1.00 1.00 C ATOM 3 C ASP A 2 -11.276 -3.867 10.890 1.00 1.00 C ATOM 4 O ASP A 2 -11.139 -3.103 11.846 1.00 1.00 O ATOM 5 CB ASP A 2 -13.727 -3.529 11.221 1.00 1.00 C ATOM 6 CG ASP A 2 -13.610 -3.957 12.679 1.00 1.00 C ATOM 7 OD1 ASP A 2 -12.609 -4.565 13.020 1.00 1.00 O ATOM 8 OD2 ASP A 2 -14.524 -3.670 13.434 1.00 1.00 O ATOM 0 HA ASP A 2 -12.754 -3.925 9.340 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -13.605 -2.449 11.139 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -14.721 -3.767 10.842 1.00 1.00 H new ATOM 13 N LYS A 3 -10.247 -4.410 10.246 1.00 1.00 N ATOM 14 CA LYS A 3 -8.874 -4.125 10.644 1.00 1.00 C ATOM 15 C LYS A 3 -8.384 -2.835 9.996 1.00 1.00 C ATOM 16 O LYS A 3 -8.782 -2.502 8.879 1.00 1.00 O ATOM 17 CB LYS A 3 -7.962 -5.284 10.236 1.00 1.00 C ATOM 18 CG LYS A 3 -8.566 -6.604 10.718 1.00 1.00 C ATOM 19 CD LYS A 3 -8.609 -6.618 12.247 1.00 1.00 C ATOM 20 CE LYS A 3 -8.782 -8.055 12.740 1.00 1.00 C ATOM 21 NZ LYS A 3 -8.755 -8.076 14.231 1.00 1.00 N ATOM 0 H LYS A 3 -10.337 -5.045 9.453 1.00 1.00 H new ATOM 0 HA LYS A 3 -8.846 -4.005 11.727 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -7.841 -5.301 9.153 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -6.969 -5.148 10.665 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -9.571 -6.725 10.314 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -7.973 -7.442 10.353 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -7.691 -6.192 12.651 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -9.432 -5.998 12.604 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -9.725 -8.464 12.377 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -7.987 -8.685 12.342 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -8.873 -9.053 14.567 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -7.845 -7.702 14.567 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -9.529 -7.488 14.601 1.00 1.00 H new ATOM 35 N CYS A 4 -7.521 -2.113 10.703 1.00 1.00 N ATOM 36 CA CYS A 4 -6.984 -0.861 10.185 1.00 1.00 C ATOM 37 C CYS A 4 -6.321 -1.082 8.830 1.00 1.00 C ATOM 38 O CYS A 4 -6.190 -0.154 8.032 1.00 1.00 O ATOM 39 CB CYS A 4 -5.961 -0.287 11.166 1.00 1.00 C ATOM 40 SG CYS A 4 -6.565 -0.495 12.860 1.00 1.00 S ATOM 0 H CYS A 4 -7.181 -2.371 11.629 1.00 1.00 H new ATOM 0 HA CYS A 4 -7.807 -0.157 10.064 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -5.003 -0.792 11.046 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.793 0.769 10.956 1.00 1.00 H new ATOM 0 HG CYS A 4 -6.286 0.568 13.554 1.00 1.00 H new ATOM 45 N LYS A 5 -5.901 -2.319 8.577 1.00 1.00 N ATOM 46 CA LYS A 5 -5.244 -2.649 7.317 1.00 1.00 C ATOM 47 C LYS A 5 -6.248 -3.161 6.288 1.00 1.00 C ATOM 48 O LYS A 5 -7.087 -4.009 6.592 1.00 1.00 O ATOM 49 CB LYS A 5 -4.175 -3.720 7.545 1.00 1.00 C ATOM 50 CG LYS A 5 -3.253 -3.295 8.689 1.00 1.00 C ATOM 51 CD LYS A 5 -2.477 -2.041 8.281 1.00 1.00 C ATOM 52 CE LYS A 5 -1.244 -1.892 9.174 1.00 1.00 C ATOM 53 NZ LYS A 5 -1.666 -1.858 10.602 1.00 1.00 N ATOM 0 H LYS A 5 -6.003 -3.103 9.222 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.783 -1.738 6.936 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.647 -4.674 7.781 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.595 -3.868 6.634 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -3.838 -3.097 9.587 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.561 -4.101 8.931 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.176 -2.111 7.236 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.113 -1.161 8.372 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -0.558 -2.722 9.006 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -0.707 -0.978 8.921 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -0.833 -1.979 11.213 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -2.118 -0.944 10.809 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -2.342 -2.627 10.783 1.00 1.00 H new ATOM 67 N LYS A 6 -6.145 -2.650 5.066 1.00 1.00 N ATOM 68 CA LYS A 6 -7.029 -3.079 3.988 1.00 1.00 C ATOM 69 C LYS A 6 -6.252 -3.122 2.678 1.00 1.00 C ATOM 70 O LYS A 6 -5.486 -2.209 2.369 1.00 1.00 O ATOM 71 CB LYS A 6 -8.221 -2.123 3.860 1.00 1.00 C ATOM 72 CG LYS A 6 -9.099 -2.236 5.108 1.00 1.00 C ATOM 73 CD LYS A 6 -10.458 -1.587 4.840 1.00 1.00 C ATOM 74 CE LYS A 6 -10.264 -0.091 4.588 1.00 1.00 C ATOM 75 NZ LYS A 6 -9.836 0.123 3.177 1.00 1.00 N ATOM 0 H LYS A 6 -5.462 -1.942 4.798 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.408 -4.075 4.217 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.869 -1.098 3.741 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.802 -2.365 2.970 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.232 -3.284 5.378 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.612 -1.749 5.953 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.933 -2.054 3.977 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -11.121 -1.741 5.691 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -11.193 0.445 4.783 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -9.515 0.310 5.271 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -8.829 0.383 3.155 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.979 -0.753 2.634 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -10.400 0.888 2.755 1.00 1.00 H new ATOM 89 N VAL A 7 -6.438 -4.197 1.921 1.00 1.00 N ATOM 90 CA VAL A 7 -5.735 -4.361 0.654 1.00 1.00 C ATOM 91 C VAL A 7 -6.483 -3.682 -0.492 1.00 1.00 C ATOM 92 O VAL A 7 -7.709 -3.745 -0.574 1.00 1.00 O ATOM 93 CB VAL A 7 -5.571 -5.849 0.342 1.00 1.00 C ATOM 94 CG1 VAL A 7 -6.943 -6.524 0.334 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.915 -6.010 -1.031 1.00 1.00 C ATOM 0 H VAL A 7 -7.066 -4.964 2.160 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.757 -3.890 0.751 1.00 1.00 H new ATOM 0 HB VAL A 7 -4.944 -6.313 1.103 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.825 -7.585 0.112 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.411 -6.408 1.311 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.572 -6.061 -0.427 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.797 -7.070 -1.256 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -5.543 -5.546 -1.791 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -3.937 -5.529 -1.026 1.00 1.00 H new ATOM 105 N TYR A 8 -5.727 -3.043 -1.381 1.00 1.00 N ATOM 106 CA TYR A 8 -6.318 -2.359 -2.525 1.00 1.00 C ATOM 107 C TYR A 8 -5.804 -2.964 -3.827 1.00 1.00 C ATOM 108 O TYR A 8 -4.812 -2.500 -4.390 1.00 1.00 O ATOM 109 CB TYR A 8 -5.978 -0.868 -2.482 1.00 1.00 C ATOM 110 CG TYR A 8 -7.034 -0.137 -1.688 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.169 0.372 -2.333 1.00 1.00 C ATOM 112 CD2 TYR A 8 -6.880 0.032 -0.307 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.147 1.049 -1.597 1.00 1.00 C ATOM 114 CE2 TYR A 8 -7.860 0.709 0.430 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.994 1.217 -0.215 1.00 1.00 C ATOM 116 OH TYR A 8 -9.960 1.885 0.511 1.00 1.00 O ATOM 0 H TYR A 8 -4.710 -2.985 -1.331 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.400 -2.481 -2.479 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.998 -0.720 -2.028 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.925 -0.466 -3.494 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.289 0.242 -3.398 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -6.005 -0.360 0.190 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -10.021 1.443 -2.095 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.741 0.839 1.495 1.00 1.00 H new ATOM 0 HH TYR A 8 -10.834 1.758 0.087 1.00 1.00 H new ATOM 126 N GLU A 9 -6.483 -4.006 -4.298 1.00 1.00 N ATOM 127 CA GLU A 9 -6.096 -4.660 -5.542 1.00 1.00 C ATOM 128 C GLU A 9 -6.314 -3.726 -6.723 1.00 1.00 C ATOM 129 O GLU A 9 -7.007 -2.714 -6.609 1.00 1.00 O ATOM 130 CB GLU A 9 -6.911 -5.938 -5.738 1.00 1.00 C ATOM 131 CG GLU A 9 -6.638 -6.895 -4.577 1.00 1.00 C ATOM 132 CD GLU A 9 -7.538 -6.553 -3.395 1.00 1.00 C ATOM 133 OE1 GLU A 9 -8.266 -5.579 -3.493 1.00 1.00 O ATOM 134 OE2 GLU A 9 -7.484 -7.268 -2.409 1.00 1.00 O ATOM 0 H GLU A 9 -7.299 -4.413 -3.840 1.00 1.00 H new ATOM 0 HA GLU A 9 -5.038 -4.914 -5.485 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.974 -5.701 -5.787 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.646 -6.411 -6.684 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.815 -7.923 -4.893 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -5.592 -6.829 -4.279 1.00 1.00 H new ATOM 141 N ASN A 10 -5.724 -4.073 -7.861 1.00 1.00 N ATOM 142 CA ASN A 10 -5.871 -3.261 -9.058 1.00 1.00 C ATOM 143 C ASN A 10 -4.980 -2.033 -8.962 1.00 1.00 C ATOM 144 O ASN A 10 -4.968 -1.193 -9.863 1.00 1.00 O ATOM 145 CB ASN A 10 -7.329 -2.827 -9.228 1.00 1.00 C ATOM 146 CG ASN A 10 -8.263 -3.945 -8.780 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.813 -5.056 -8.502 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.545 -3.715 -8.691 1.00 1.00 N ATOM 0 H ASN A 10 -5.145 -4.904 -7.978 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.575 -3.855 -9.923 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.519 -1.927 -8.643 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.523 -2.576 -10.271 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -10.177 -4.457 -8.390 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.915 -2.793 -8.922 1.00 1.00 H new ATOM 155 N TYR A 11 -4.237 -1.924 -7.861 1.00 1.00 N ATOM 156 CA TYR A 11 -3.351 -0.778 -7.689 1.00 1.00 C ATOM 157 C TYR A 11 -1.869 -1.168 -7.642 1.00 1.00 C ATOM 158 O TYR A 11 -1.001 -0.333 -7.894 1.00 1.00 O ATOM 159 CB TYR A 11 -3.722 -0.030 -6.403 1.00 1.00 C ATOM 160 CG TYR A 11 -4.860 0.924 -6.689 1.00 1.00 C ATOM 161 CD1 TYR A 11 -4.589 2.236 -7.099 1.00 1.00 C ATOM 162 CD2 TYR A 11 -6.185 0.496 -6.544 1.00 1.00 C ATOM 163 CE1 TYR A 11 -5.643 3.120 -7.363 1.00 1.00 C ATOM 164 CE2 TYR A 11 -7.239 1.380 -6.808 1.00 1.00 C ATOM 165 CZ TYR A 11 -6.968 2.692 -7.216 1.00 1.00 C ATOM 166 OH TYR A 11 -8.007 3.563 -7.475 1.00 1.00 O ATOM 0 H TYR A 11 -4.230 -2.597 -7.094 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.487 -0.138 -8.561 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.013 -0.739 -5.628 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.859 0.518 -6.026 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -3.567 2.566 -7.212 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -6.394 -0.515 -6.229 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -5.434 4.131 -7.680 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -8.261 1.050 -6.697 1.00 1.00 H new ATOM 0 HH TYR A 11 -8.861 3.107 -7.326 1.00 1.00 H new ATOM 176 N PRO A 12 -1.560 -2.406 -7.357 1.00 1.00 N ATOM 177 CA PRO A 12 -0.160 -2.902 -7.290 1.00 1.00 C ATOM 178 C PRO A 12 0.615 -2.418 -8.513 1.00 1.00 C ATOM 179 O PRO A 12 0.271 -2.767 -9.643 1.00 1.00 O ATOM 180 CB PRO A 12 -0.317 -4.435 -7.298 1.00 1.00 C ATOM 181 CG PRO A 12 -1.666 -4.716 -6.693 1.00 1.00 C ATOM 182 CD PRO A 12 -2.547 -3.513 -7.037 1.00 1.00 C ATOM 0 HA PRO A 12 0.389 -2.549 -6.417 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -0.255 -4.828 -8.313 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.476 -4.912 -6.722 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -2.089 -5.636 -7.096 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.589 -4.846 -5.614 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -3.196 -3.725 -7.886 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.193 -3.241 -6.202 1.00 1.00 H new ATOM 190 N VAL A 13 1.634 -1.597 -8.294 1.00 1.00 N ATOM 191 CA VAL A 13 2.414 -1.066 -9.408 1.00 1.00 C ATOM 192 C VAL A 13 3.905 -1.074 -9.100 1.00 1.00 C ATOM 193 O VAL A 13 4.312 -0.917 -7.948 1.00 1.00 O ATOM 194 CB VAL A 13 1.978 0.370 -9.697 1.00 1.00 C ATOM 195 CG1 VAL A 13 0.631 0.367 -10.420 1.00 1.00 C ATOM 196 CG2 VAL A 13 1.851 1.139 -8.381 1.00 1.00 C ATOM 0 H VAL A 13 1.938 -1.287 -7.371 1.00 1.00 H new ATOM 0 HA VAL A 13 2.236 -1.703 -10.274 1.00 1.00 H new ATOM 0 HB VAL A 13 2.723 0.852 -10.330 1.00 1.00 H new ATOM 0 HG11 VAL A 13 0.325 1.393 -10.624 1.00 1.00 H new ATOM 0 HG12 VAL A 13 0.724 -0.177 -11.360 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -0.118 -0.117 -9.793 1.00 1.00 H new ATOM 0 HG21 VAL A 13 1.540 2.163 -8.587 1.00 1.00 H new ATOM 0 HG22 VAL A 13 1.108 0.655 -7.747 1.00 1.00 H new ATOM 0 HG23 VAL A 13 2.814 1.148 -7.870 1.00 1.00 H new ATOM 206 N SER A 14 4.719 -1.236 -10.139 1.00 1.00 N ATOM 207 CA SER A 14 6.164 -1.224 -9.962 1.00 1.00 C ATOM 208 C SER A 14 6.573 0.062 -9.256 1.00 1.00 C ATOM 209 O SER A 14 7.604 0.118 -8.586 1.00 1.00 O ATOM 210 CB SER A 14 6.859 -1.315 -11.322 1.00 1.00 C ATOM 211 OG SER A 14 8.262 -1.439 -11.125 1.00 1.00 O ATOM 0 H SER A 14 4.406 -1.375 -11.100 1.00 1.00 H new ATOM 0 HA SER A 14 6.462 -2.081 -9.358 1.00 1.00 H new ATOM 0 HB2 SER A 14 6.481 -2.172 -11.880 1.00 1.00 H new ATOM 0 HB3 SER A 14 6.640 -0.427 -11.915 1.00 1.00 H new ATOM 0 HG SER A 14 8.499 -1.097 -10.238 1.00 1.00 H new ATOM 217 N LYS A 15 5.742 1.091 -9.405 1.00 1.00 N ATOM 218 CA LYS A 15 6.009 2.378 -8.777 1.00 1.00 C ATOM 219 C LYS A 15 5.968 2.238 -7.261 1.00 1.00 C ATOM 220 O LYS A 15 6.657 2.960 -6.539 1.00 1.00 O ATOM 221 CB LYS A 15 4.966 3.408 -9.223 1.00 1.00 C ATOM 222 CG LYS A 15 4.887 3.433 -10.751 1.00 1.00 C ATOM 223 CD LYS A 15 6.209 3.950 -11.323 1.00 1.00 C ATOM 224 CE LYS A 15 6.000 4.407 -12.768 1.00 1.00 C ATOM 225 NZ LYS A 15 5.325 3.324 -13.540 1.00 1.00 N ATOM 0 H LYS A 15 4.882 1.057 -9.953 1.00 1.00 H new ATOM 0 HA LYS A 15 7.000 2.715 -9.081 1.00 1.00 H new ATOM 0 HB2 LYS A 15 3.992 3.159 -8.803 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.232 4.396 -8.847 1.00 1.00 H new ATOM 0 HG2 LYS A 15 4.681 2.433 -11.131 1.00 1.00 H new ATOM 0 HG3 LYS A 15 4.065 4.072 -11.073 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.579 4.779 -10.719 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.965 3.166 -11.285 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.396 5.314 -12.790 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.959 4.651 -13.226 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 5.495 3.464 -14.556 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 5.706 2.401 -13.249 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 4.302 3.350 -13.353 1.00 1.00 H new ATOM 239 N CYS A 16 5.156 1.298 -6.783 1.00 1.00 N ATOM 240 CA CYS A 16 5.026 1.075 -5.349 1.00 1.00 C ATOM 241 C CYS A 16 6.318 0.493 -4.788 1.00 1.00 C ATOM 242 O CYS A 16 6.581 0.584 -3.588 1.00 1.00 O ATOM 243 CB CYS A 16 3.861 0.122 -5.071 1.00 1.00 C ATOM 244 SG CYS A 16 2.297 1.009 -5.282 1.00 1.00 S ATOM 0 H CYS A 16 4.584 0.685 -7.363 1.00 1.00 H new ATOM 0 HA CYS A 16 4.829 2.030 -4.862 1.00 1.00 H new ATOM 0 HB2 CYS A 16 3.903 -0.730 -5.750 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.934 -0.274 -4.058 1.00 1.00 H new ATOM 0 HG CYS A 16 1.319 0.276 -4.839 1.00 1.00 H new ATOM 249 N GLN A 17 7.127 -0.097 -5.662 1.00 1.00 N ATOM 250 CA GLN A 17 8.394 -0.677 -5.238 1.00 1.00 C ATOM 251 C GLN A 17 9.115 0.281 -4.299 1.00 1.00 C ATOM 252 O GLN A 17 10.048 -0.104 -3.595 1.00 1.00 O ATOM 253 CB GLN A 17 9.272 -0.965 -6.458 1.00 1.00 C ATOM 254 CG GLN A 17 9.801 0.352 -7.026 1.00 1.00 C ATOM 255 CD GLN A 17 10.333 0.138 -8.440 1.00 1.00 C ATOM 256 OE1 GLN A 17 9.755 -0.628 -9.212 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.406 0.771 -8.825 1.00 1.00 N ATOM 0 H GLN A 17 6.930 -0.185 -6.659 1.00 1.00 H new ATOM 0 HA GLN A 17 8.197 -1.611 -4.713 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.103 -1.612 -6.177 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.697 -1.496 -7.217 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.006 1.097 -7.037 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.593 0.741 -6.386 1.00 1.00 H new ATOM 0 HE21 GLN A 17 11.882 1.405 -8.183 1.00 1.00 H new ATOM 0 HE22 GLN A 17 11.769 0.632 -9.768 1.00 1.00 H new ATOM 266 N LEU A 18 8.668 1.534 -4.294 1.00 1.00 N ATOM 267 CA LEU A 18 9.253 2.544 -3.420 1.00 1.00 C ATOM 268 C LEU A 18 8.331 2.820 -2.239 1.00 1.00 C ATOM 269 O LEU A 18 7.300 3.478 -2.386 1.00 1.00 O ATOM 270 CB LEU A 18 9.485 3.843 -4.198 1.00 1.00 C ATOM 271 CG LEU A 18 10.409 3.573 -5.386 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.642 4.875 -6.158 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.749 3.037 -4.877 1.00 1.00 C ATOM 0 H LEU A 18 7.907 1.872 -4.882 1.00 1.00 H new ATOM 0 HA LEU A 18 10.207 2.169 -3.049 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.534 4.243 -4.548 1.00 1.00 H new ATOM 0 HB3 LEU A 18 9.927 4.596 -3.545 1.00 1.00 H new ATOM 0 HG LEU A 18 9.948 2.837 -6.045 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.301 4.683 -7.005 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.688 5.259 -6.520 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.103 5.611 -5.499 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.409 2.844 -5.723 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.209 3.774 -4.219 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.585 2.111 -4.326 1.00 1.00 H new ATOM 285 N ALA A 19 8.702 2.311 -1.070 1.00 1.00 N ATOM 286 CA ALA A 19 7.899 2.517 0.129 1.00 1.00 C ATOM 287 C ALA A 19 7.471 3.976 0.240 1.00 1.00 C ATOM 288 O ALA A 19 6.549 4.309 0.984 1.00 1.00 O ATOM 289 CB ALA A 19 8.697 2.117 1.370 1.00 1.00 C ATOM 0 H ALA A 19 9.547 1.757 -0.927 1.00 1.00 H new ATOM 0 HA ALA A 19 7.008 1.894 0.059 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.088 2.275 2.260 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.974 1.065 1.301 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.599 2.726 1.435 1.00 1.00 H new ATOM 295 N ASN A 20 8.143 4.842 -0.511 1.00 1.00 N ATOM 296 CA ASN A 20 7.822 6.264 -0.491 1.00 1.00 C ATOM 297 C ASN A 20 6.621 6.539 -1.387 1.00 1.00 C ATOM 298 O ASN A 20 5.681 7.228 -0.993 1.00 1.00 O ATOM 299 CB ASN A 20 9.025 7.082 -0.967 1.00 1.00 C ATOM 300 CG ASN A 20 10.173 6.948 0.028 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.952 6.970 1.239 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.393 6.809 -0.414 1.00 1.00 N ATOM 0 H ASN A 20 8.907 4.587 -1.136 1.00 1.00 H new ATOM 0 HA ASN A 20 7.578 6.555 0.531 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.343 6.737 -1.951 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.744 8.130 -1.072 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.167 6.718 0.244 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.573 6.791 -1.418 1.00 1.00 H new ATOM 309 N GLN A 21 6.658 5.984 -2.594 1.00 1.00 N ATOM 310 CA GLN A 21 5.561 6.154 -3.539 1.00 1.00 C ATOM 311 C GLN A 21 4.272 5.573 -2.965 1.00 1.00 C ATOM 312 O GLN A 21 3.190 6.132 -3.145 1.00 1.00 O ATOM 313 CB GLN A 21 5.894 5.444 -4.853 1.00 1.00 C ATOM 314 CG GLN A 21 7.026 6.186 -5.566 1.00 1.00 C ATOM 315 CD GLN A 21 6.494 7.473 -6.184 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.321 7.548 -6.553 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.291 8.498 -6.322 1.00 1.00 N ATOM 0 H GLN A 21 7.431 5.416 -2.939 1.00 1.00 H new ATOM 0 HA GLN A 21 5.422 7.219 -3.723 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.189 4.413 -4.656 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.011 5.407 -5.492 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.824 6.414 -4.860 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.457 5.552 -6.340 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.262 8.434 -6.016 1.00 1.00 H new ATOM 0 HE22 GLN A 21 6.943 9.363 -6.736 1.00 1.00 H new ATOM 326 N CYS A 22 4.401 4.440 -2.285 1.00 1.00 N ATOM 327 CA CYS A 22 3.246 3.754 -1.711 1.00 1.00 C ATOM 328 C CYS A 22 2.432 4.677 -0.807 1.00 1.00 C ATOM 329 O CYS A 22 1.245 4.901 -1.044 1.00 1.00 O ATOM 330 CB CYS A 22 3.712 2.548 -0.898 1.00 1.00 C ATOM 331 SG CYS A 22 4.660 1.434 -1.967 1.00 1.00 S ATOM 0 H CYS A 22 5.293 3.975 -2.117 1.00 1.00 H new ATOM 0 HA CYS A 22 2.611 3.433 -2.537 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.326 2.876 -0.059 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.853 2.024 -0.478 1.00 1.00 H new ATOM 0 HG CYS A 22 4.149 0.240 -1.911 1.00 1.00 H new ATOM 336 N ASN A 23 3.070 5.191 0.239 1.00 1.00 N ATOM 337 CA ASN A 23 2.375 6.037 1.205 1.00 1.00 C ATOM 338 C ASN A 23 1.946 7.366 0.584 1.00 1.00 C ATOM 339 O ASN A 23 0.834 7.837 0.821 1.00 1.00 O ATOM 340 CB ASN A 23 3.277 6.298 2.411 1.00 1.00 C ATOM 341 CG ASN A 23 4.318 7.359 2.072 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.928 7.313 1.004 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.564 8.314 2.926 1.00 1.00 N ATOM 0 H ASN A 23 4.058 5.039 0.440 1.00 1.00 H new ATOM 0 HA ASN A 23 1.476 5.510 1.524 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.676 6.626 3.259 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.773 5.374 2.710 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.263 9.024 2.709 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.057 8.350 3.810 1.00 1.00 H new ATOM 350 N TYR A 24 2.830 7.970 -0.201 1.00 1.00 N ATOM 351 CA TYR A 24 2.517 9.242 -0.845 1.00 1.00 C ATOM 352 C TYR A 24 1.381 9.076 -1.850 1.00 1.00 C ATOM 353 O TYR A 24 0.380 9.791 -1.794 1.00 1.00 O ATOM 354 CB TYR A 24 3.752 9.781 -1.563 1.00 1.00 C ATOM 355 CG TYR A 24 4.485 10.740 -0.653 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.161 12.101 -0.666 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.488 10.266 0.202 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.840 12.990 0.178 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.167 11.155 1.045 1.00 1.00 C ATOM 360 CZ TYR A 24 5.842 12.517 1.032 1.00 1.00 C ATOM 361 OH TYR A 24 6.510 13.392 1.864 1.00 1.00 O ATOM 0 H TYR A 24 3.760 7.605 -0.406 1.00 1.00 H new ATOM 0 HA TYR A 24 2.204 9.946 -0.073 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.409 8.959 -1.847 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.459 10.287 -2.483 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.388 12.466 -1.326 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.738 9.215 0.211 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.590 14.041 0.169 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.941 10.790 1.704 1.00 1.00 H new ATOM 0 HH TYR A 24 7.173 12.900 2.392 1.00 1.00 H new ATOM 371 N ASP A 25 1.545 8.133 -2.769 1.00 1.00 N ATOM 372 CA ASP A 25 0.532 7.887 -3.791 1.00 1.00 C ATOM 373 C ASP A 25 -0.785 7.439 -3.162 1.00 1.00 C ATOM 374 O ASP A 25 -1.855 7.914 -3.542 1.00 1.00 O ATOM 375 CB ASP A 25 1.024 6.813 -4.760 1.00 1.00 C ATOM 376 CG ASP A 25 2.321 7.263 -5.422 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.650 8.432 -5.305 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.967 6.432 -6.039 1.00 1.00 O ATOM 0 H ASP A 25 2.364 7.528 -2.829 1.00 1.00 H new ATOM 0 HA ASP A 25 0.359 8.819 -4.329 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.184 5.876 -4.227 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.266 6.622 -5.519 1.00 1.00 H new ATOM 383 N CYS A 26 -0.703 6.524 -2.203 1.00 1.00 N ATOM 384 CA CYS A 26 -1.900 6.032 -1.532 1.00 1.00 C ATOM 385 C CYS A 26 -2.650 7.185 -0.872 1.00 1.00 C ATOM 386 O CYS A 26 -3.873 7.282 -0.972 1.00 1.00 O ATOM 387 CB CYS A 26 -1.520 4.988 -0.481 1.00 1.00 C ATOM 388 SG CYS A 26 -0.995 3.466 -1.308 1.00 1.00 S ATOM 0 H CYS A 26 0.170 6.111 -1.875 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.551 5.570 -2.274 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.717 5.367 0.151 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.370 4.786 0.171 1.00 1.00 H new ATOM 0 HG CYS A 26 0.292 3.494 -1.492 1.00 1.00 H new ATOM 393 N LYS A 27 -1.908 8.062 -0.203 1.00 1.00 N ATOM 394 CA LYS A 27 -2.514 9.216 0.448 1.00 1.00 C ATOM 395 C LYS A 27 -3.323 10.020 -0.564 1.00 1.00 C ATOM 396 O LYS A 27 -4.433 10.467 -0.277 1.00 1.00 O ATOM 397 CB LYS A 27 -1.424 10.101 1.059 1.00 1.00 C ATOM 398 CG LYS A 27 -0.960 9.498 2.388 1.00 1.00 C ATOM 399 CD LYS A 27 0.407 10.074 2.761 1.00 1.00 C ATOM 400 CE LYS A 27 0.287 11.584 2.968 1.00 1.00 C ATOM 401 NZ LYS A 27 0.226 12.263 1.644 1.00 1.00 N ATOM 0 H LYS A 27 -0.896 7.996 -0.098 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.178 8.868 1.239 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.582 10.185 0.372 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.807 11.109 1.219 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.685 9.718 3.172 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.899 8.413 2.305 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.777 9.600 3.670 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.130 9.861 1.974 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.608 11.812 3.547 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.139 11.953 3.539 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.881 13.071 1.638 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.497 11.592 0.897 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.742 12.601 1.471 1.00 1.00 H new ATOM 415 N LEU A 28 -2.750 10.198 -1.749 1.00 1.00 N ATOM 416 CA LEU A 28 -3.409 10.951 -2.812 1.00 1.00 C ATOM 417 C LEU A 28 -4.594 10.178 -3.380 1.00 1.00 C ATOM 418 O LEU A 28 -5.651 10.750 -3.643 1.00 1.00 O ATOM 419 CB LEU A 28 -2.415 11.226 -3.944 1.00 1.00 C ATOM 420 CG LEU A 28 -1.265 12.087 -3.419 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.196 12.225 -4.506 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.793 13.477 -3.050 1.00 1.00 C ATOM 0 H LEU A 28 -1.831 9.832 -1.999 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.768 11.888 -2.386 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.028 10.286 -4.338 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.917 11.735 -4.767 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.833 11.615 -2.537 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.624 12.838 -4.134 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.181 11.238 -4.773 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.631 12.697 -5.387 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -0.973 14.090 -2.676 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.225 13.948 -3.933 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.557 13.383 -2.278 1.00 1.00 H new ATOM 434 N ASP A 29 -4.397 8.883 -3.605 1.00 1.00 N ATOM 435 CA ASP A 29 -5.443 8.053 -4.197 1.00 1.00 C ATOM 436 C ASP A 29 -6.240 7.263 -3.159 1.00 1.00 C ATOM 437 O ASP A 29 -7.463 7.383 -3.089 1.00 1.00 O ATOM 438 CB ASP A 29 -4.810 7.067 -5.180 1.00 1.00 C ATOM 439 CG ASP A 29 -4.211 7.818 -6.363 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.524 8.987 -6.517 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.450 7.212 -7.099 1.00 1.00 O ATOM 0 H ASP A 29 -3.532 8.388 -3.389 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.136 8.728 -4.700 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.036 6.487 -4.678 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.561 6.359 -5.531 1.00 1.00 H new ATOM 446 N LYS A 30 -5.559 6.416 -2.396 1.00 1.00 N ATOM 447 CA LYS A 30 -6.246 5.567 -1.425 1.00 1.00 C ATOM 448 C LYS A 30 -6.490 6.267 -0.089 1.00 1.00 C ATOM 449 O LYS A 30 -7.089 5.687 0.816 1.00 1.00 O ATOM 450 CB LYS A 30 -5.423 4.298 -1.204 1.00 1.00 C ATOM 451 CG LYS A 30 -5.439 3.464 -2.488 1.00 1.00 C ATOM 452 CD LYS A 30 -4.547 2.234 -2.312 1.00 1.00 C ATOM 453 CE LYS A 30 -4.269 1.608 -3.680 1.00 1.00 C ATOM 454 NZ LYS A 30 -3.267 2.434 -4.411 1.00 1.00 N ATOM 0 H LYS A 30 -4.546 6.298 -2.428 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.227 5.326 -1.835 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.399 4.556 -0.935 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -5.835 3.722 -0.375 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -6.458 3.156 -2.721 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.087 4.064 -3.328 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.610 2.516 -1.832 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -5.033 1.509 -1.660 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.897 0.591 -3.557 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -5.192 1.543 -4.256 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.524 2.481 -5.418 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.251 3.394 -4.012 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.325 2.004 -4.314 1.00 1.00 H new ATOM 468 N HIS A 31 -6.047 7.509 0.027 1.00 1.00 N ATOM 469 CA HIS A 31 -6.259 8.266 1.258 1.00 1.00 C ATOM 470 C HIS A 31 -5.669 7.538 2.465 1.00 1.00 C ATOM 471 O HIS A 31 -6.008 7.845 3.609 1.00 1.00 O ATOM 472 CB HIS A 31 -7.758 8.474 1.474 1.00 1.00 C ATOM 473 CG HIS A 31 -8.386 8.974 0.201 1.00 1.00 C ATOM 474 ND1 HIS A 31 -8.317 10.305 -0.185 1.00 1.00 N ATOM 475 CD2 HIS A 31 -9.099 8.336 -0.785 1.00 1.00 C ATOM 476 CE1 HIS A 31 -8.972 10.423 -1.356 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.467 9.252 -1.766 1.00 1.00 N ATOM 0 H HIS A 31 -5.544 8.012 -0.704 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.756 9.228 1.159 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.225 7.538 1.779 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.924 9.190 2.279 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -9.338 7.283 -0.797 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -9.083 11.351 -1.897 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -10.000 9.069 -2.616 1.00 1.00 H new ATOM 485 N ALA A 32 -4.782 6.582 2.210 1.00 1.00 N ATOM 486 CA ALA A 32 -4.148 5.841 3.294 1.00 1.00 C ATOM 487 C ALA A 32 -3.251 6.772 4.101 1.00 1.00 C ATOM 488 O ALA A 32 -2.744 7.761 3.576 1.00 1.00 O ATOM 489 CB ALA A 32 -3.319 4.686 2.730 1.00 1.00 C ATOM 0 H ALA A 32 -4.488 6.304 1.273 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.924 5.435 3.944 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.851 4.140 3.549 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.967 4.013 2.169 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.547 5.081 2.069 1.00 1.00 H new ATOM 495 N ARG A 33 -3.059 6.458 5.378 1.00 1.00 N ATOM 496 CA ARG A 33 -2.228 7.297 6.237 1.00 1.00 C ATOM 497 C ARG A 33 -0.744 7.032 6.004 1.00 1.00 C ATOM 498 O ARG A 33 0.066 7.960 5.992 1.00 1.00 O ATOM 499 CB ARG A 33 -2.553 7.032 7.707 1.00 1.00 C ATOM 500 CG ARG A 33 -4.028 7.343 7.964 1.00 1.00 C ATOM 501 CD ARG A 33 -4.193 8.836 8.251 1.00 1.00 C ATOM 502 NE ARG A 33 -3.380 9.223 9.399 1.00 1.00 N ATOM 503 CZ ARG A 33 -3.602 10.364 10.044 1.00 1.00 C ATOM 504 NH1 ARG A 33 -4.561 11.159 9.653 1.00 1.00 N ATOM 505 NH2 ARG A 33 -2.863 10.688 11.068 1.00 1.00 N ATOM 0 H ARG A 33 -3.461 5.641 5.837 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.444 8.336 5.988 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.340 5.993 7.956 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.923 7.649 8.347 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.626 7.060 7.098 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.392 6.757 8.808 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.899 9.416 7.376 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -5.241 9.062 8.446 1.00 1.00 H new ATOM 0 HE ARG A 33 -2.629 8.608 9.712 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.140 10.905 8.853 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -4.731 12.034 10.148 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -2.115 10.066 11.374 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -3.033 11.563 11.563 1.00 1.00 H new ATOM 519 N SER A 34 -0.390 5.762 5.839 1.00 1.00 N ATOM 520 CA SER A 34 1.009 5.393 5.649 1.00 1.00 C ATOM 521 C SER A 34 1.198 4.504 4.420 1.00 1.00 C ATOM 522 O SER A 34 2.327 4.203 4.033 1.00 1.00 O ATOM 523 CB SER A 34 1.507 4.655 6.887 1.00 1.00 C ATOM 524 OG SER A 34 2.777 5.169 7.263 1.00 1.00 O ATOM 0 H SER A 34 -1.043 4.979 5.833 1.00 1.00 H new ATOM 0 HA SER A 34 1.581 6.308 5.494 1.00 1.00 H new ATOM 0 HB2 SER A 34 0.797 4.775 7.705 1.00 1.00 H new ATOM 0 HB3 SER A 34 1.581 3.587 6.682 1.00 1.00 H new ATOM 0 HG SER A 34 3.098 4.697 8.060 1.00 1.00 H new ATOM 530 N GLY A 35 0.096 4.085 3.811 1.00 1.00 N ATOM 531 CA GLY A 35 0.171 3.225 2.637 1.00 1.00 C ATOM 532 C GLY A 35 1.431 2.362 2.670 1.00 1.00 C ATOM 533 O GLY A 35 2.527 2.837 2.371 1.00 1.00 O ATOM 0 H GLY A 35 -0.851 4.323 4.106 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.711 2.586 2.593 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.168 3.835 1.734 1.00 1.00 H new ATOM 537 N GLU A 36 1.265 1.093 3.030 1.00 1.00 N ATOM 538 CA GLU A 36 2.397 0.176 3.109 1.00 1.00 C ATOM 539 C GLU A 36 2.246 -0.932 2.072 1.00 1.00 C ATOM 540 O GLU A 36 1.172 -1.515 1.927 1.00 1.00 O ATOM 541 CB GLU A 36 2.491 -0.433 4.512 1.00 1.00 C ATOM 542 CG GLU A 36 2.693 0.684 5.540 1.00 1.00 C ATOM 543 CD GLU A 36 4.043 1.360 5.317 1.00 1.00 C ATOM 544 OE1 GLU A 36 4.877 0.769 4.652 1.00 1.00 O ATOM 545 OE2 GLU A 36 4.221 2.459 5.816 1.00 1.00 O ATOM 0 H GLU A 36 0.365 0.678 3.270 1.00 1.00 H new ATOM 0 HA GLU A 36 3.312 0.733 2.905 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.583 -0.991 4.739 1.00 1.00 H new ATOM 0 HB3 GLU A 36 3.320 -1.139 4.559 1.00 1.00 H new ATOM 0 HG2 GLU A 36 1.891 1.417 5.455 1.00 1.00 H new ATOM 0 HG3 GLU A 36 2.644 0.274 6.549 1.00 1.00 H new ATOM 552 N CYS A 37 3.324 -1.209 1.347 1.00 1.00 N ATOM 553 CA CYS A 37 3.298 -2.246 0.319 1.00 1.00 C ATOM 554 C CYS A 37 4.141 -3.453 0.725 1.00 1.00 C ATOM 555 O CYS A 37 5.213 -3.309 1.313 1.00 1.00 O ATOM 556 CB CYS A 37 3.832 -1.677 -0.994 1.00 1.00 C ATOM 557 SG CYS A 37 2.534 -0.715 -1.810 1.00 1.00 S ATOM 0 H CYS A 37 4.221 -0.735 1.450 1.00 1.00 H new ATOM 0 HA CYS A 37 2.266 -2.574 0.195 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.700 -1.047 -0.803 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.163 -2.486 -1.645 1.00 1.00 H new ATOM 0 HG CYS A 37 2.930 0.515 -1.953 1.00 1.00 H new ATOM 562 N PHE A 38 3.648 -4.644 0.394 1.00 1.00 N ATOM 563 CA PHE A 38 4.358 -5.875 0.720 1.00 1.00 C ATOM 564 C PHE A 38 4.443 -6.777 -0.505 1.00 1.00 C ATOM 565 O PHE A 38 3.733 -6.571 -1.489 1.00 1.00 O ATOM 566 CB PHE A 38 3.642 -6.617 1.851 1.00 1.00 C ATOM 567 CG PHE A 38 3.564 -5.730 3.069 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.513 -4.816 3.202 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.544 -5.821 4.064 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.441 -3.992 4.332 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.473 -4.997 5.194 1.00 1.00 C ATOM 572 CZ PHE A 38 3.421 -4.083 5.327 1.00 1.00 C ATOM 0 H PHE A 38 2.765 -4.781 -0.097 1.00 1.00 H new ATOM 0 HA PHE A 38 5.366 -5.614 1.044 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.640 -6.905 1.533 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.176 -7.536 2.092 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.758 -4.746 2.433 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.355 -6.527 3.960 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.630 -3.287 4.436 1.00 1.00 H new ATOM 0 HE2 PHE A 38 5.229 -5.067 5.962 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.366 -3.447 6.198 1.00 1.00 H new ATOM 582 N TYR A 39 5.313 -7.779 -0.438 1.00 1.00 N ATOM 583 CA TYR A 39 5.478 -8.708 -1.551 1.00 1.00 C ATOM 584 C TYR A 39 4.670 -9.978 -1.307 1.00 1.00 C ATOM 585 O TYR A 39 4.750 -10.578 -0.235 1.00 1.00 O ATOM 586 CB TYR A 39 6.956 -9.066 -1.720 1.00 1.00 C ATOM 587 CG TYR A 39 7.750 -7.811 -1.993 1.00 1.00 C ATOM 588 CD1 TYR A 39 7.991 -6.897 -0.960 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.245 -7.560 -3.278 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.727 -5.733 -1.212 1.00 1.00 C ATOM 591 CE2 TYR A 39 8.982 -6.397 -3.530 1.00 1.00 C ATOM 592 CZ TYR A 39 9.223 -5.483 -2.498 1.00 1.00 C ATOM 593 OH TYR A 39 9.948 -4.336 -2.746 1.00 1.00 O ATOM 0 H TYR A 39 5.910 -7.968 0.367 1.00 1.00 H new ATOM 0 HA TYR A 39 5.117 -8.227 -2.460 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.328 -9.556 -0.820 1.00 1.00 H new ATOM 0 HB3 TYR A 39 7.079 -9.772 -2.541 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.609 -7.090 0.032 1.00 1.00 H new ATOM 0 HD2 TYR A 39 8.058 -8.264 -4.075 1.00 1.00 H new ATOM 0 HE1 TYR A 39 8.912 -5.028 -0.415 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.365 -6.205 -4.521 1.00 1.00 H new ATOM 0 HH TYR A 39 10.218 -4.317 -3.688 1.00 1.00 H new ATOM 603 N ASP A 40 3.893 -10.380 -2.307 1.00 1.00 N ATOM 604 CA ASP A 40 3.074 -11.581 -2.188 1.00 1.00 C ATOM 605 C ASP A 40 3.656 -12.711 -3.033 1.00 1.00 C ATOM 606 O ASP A 40 4.775 -12.611 -3.533 1.00 1.00 O ATOM 607 CB ASP A 40 1.644 -11.287 -2.644 1.00 1.00 C ATOM 608 CG ASP A 40 1.625 -10.993 -4.141 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.691 -10.975 -4.734 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.545 -10.792 -4.671 1.00 1.00 O ATOM 0 H ASP A 40 3.813 -9.897 -3.202 1.00 1.00 H new ATOM 0 HA ASP A 40 3.065 -11.889 -1.143 1.00 1.00 H new ATOM 0 HB2 ASP A 40 1.001 -12.139 -2.424 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.245 -10.436 -2.092 1.00 1.00 H new ATOM 615 N GLU A 41 2.887 -13.784 -3.186 1.00 1.00 N ATOM 616 CA GLU A 41 3.336 -14.927 -3.972 1.00 1.00 C ATOM 617 C GLU A 41 3.413 -14.561 -5.451 1.00 1.00 C ATOM 618 O GLU A 41 4.233 -15.103 -6.193 1.00 1.00 O ATOM 619 CB GLU A 41 2.375 -16.101 -3.784 1.00 1.00 C ATOM 620 CG GLU A 41 2.412 -16.566 -2.328 1.00 1.00 C ATOM 621 CD GLU A 41 1.654 -15.579 -1.446 1.00 1.00 C ATOM 622 OE1 GLU A 41 0.829 -14.853 -1.978 1.00 1.00 O ATOM 623 OE2 GLU A 41 1.908 -15.563 -0.253 1.00 1.00 O ATOM 0 H GLU A 41 1.957 -13.886 -2.780 1.00 1.00 H new ATOM 0 HA GLU A 41 4.329 -15.214 -3.627 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.362 -15.802 -4.055 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.653 -16.921 -4.446 1.00 1.00 H new ATOM 0 HG2 GLU A 41 1.968 -17.558 -2.243 1.00 1.00 H new ATOM 0 HG3 GLU A 41 3.445 -16.649 -1.990 1.00 1.00 H new ATOM 630 N LYS A 42 2.552 -13.641 -5.872 1.00 1.00 N ATOM 631 CA LYS A 42 2.531 -13.207 -7.265 1.00 1.00 C ATOM 632 C LYS A 42 3.719 -12.298 -7.562 1.00 1.00 C ATOM 633 O LYS A 42 3.819 -11.728 -8.648 1.00 1.00 O ATOM 634 CB LYS A 42 1.232 -12.454 -7.558 1.00 1.00 C ATOM 635 CG LYS A 42 0.034 -13.324 -7.170 1.00 1.00 C ATOM 636 CD LYS A 42 -1.262 -12.608 -7.552 1.00 1.00 C ATOM 637 CE LYS A 42 -2.459 -13.397 -7.018 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.551 -13.221 -5.540 1.00 1.00 N ATOM 0 H LYS A 42 1.864 -13.184 -5.274 1.00 1.00 H new ATOM 0 HA LYS A 42 2.593 -14.091 -7.900 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.209 -11.517 -7.001 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.180 -12.197 -8.616 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.092 -14.288 -7.676 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.049 -13.525 -6.099 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.266 -11.598 -7.141 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -1.331 -12.512 -8.636 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -3.377 -13.052 -7.494 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -2.350 -14.454 -7.263 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -3.498 -13.503 -5.215 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -1.835 -13.814 -5.075 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -2.385 -12.223 -5.298 1.00 1.00 H new ATOM 652 N ARG A 43 4.613 -12.163 -6.589 1.00 1.00 N ATOM 653 CA ARG A 43 5.787 -11.315 -6.754 1.00 1.00 C ATOM 654 C ARG A 43 5.366 -9.880 -7.054 1.00 1.00 C ATOM 655 O ARG A 43 6.175 -9.064 -7.495 1.00 1.00 O ATOM 656 CB ARG A 43 6.665 -11.845 -7.892 1.00 1.00 C ATOM 657 CG ARG A 43 7.009 -13.312 -7.627 1.00 1.00 C ATOM 658 CD ARG A 43 7.451 -13.977 -8.932 1.00 1.00 C ATOM 659 NE ARG A 43 6.399 -13.868 -9.936 1.00 1.00 N ATOM 660 CZ ARG A 43 6.444 -14.577 -11.060 1.00 1.00 C ATOM 661 NH1 ARG A 43 7.440 -15.392 -11.277 1.00 1.00 N ATOM 662 NH2 ARG A 43 5.491 -14.460 -11.944 1.00 1.00 N ATOM 0 H ARG A 43 4.548 -12.627 -5.683 1.00 1.00 H new ATOM 0 HA ARG A 43 6.358 -11.330 -5.826 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.143 -11.749 -8.844 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.578 -11.254 -7.968 1.00 1.00 H new ATOM 0 HG2 ARG A 43 7.803 -13.382 -6.884 1.00 1.00 H new ATOM 0 HG3 ARG A 43 6.143 -13.831 -7.217 1.00 1.00 H new ATOM 0 HD2 ARG A 43 8.363 -13.505 -9.298 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.685 -15.026 -8.753 1.00 1.00 H new ATOM 0 HE ARG A 43 5.615 -13.237 -9.773 1.00 1.00 H new ATOM 0 HH11 ARG A 43 8.183 -15.485 -10.585 1.00 1.00 H new ATOM 0 HH12 ARG A 43 7.475 -15.936 -12.139 1.00 1.00 H new ATOM 0 HH21 ARG A 43 4.712 -13.825 -11.773 1.00 1.00 H new ATOM 0 HH22 ARG A 43 5.526 -15.004 -12.806 1.00 1.00 H new ATOM 676 N ASN A 44 4.095 -9.581 -6.807 1.00 1.00 N ATOM 677 CA ASN A 44 3.576 -8.239 -7.042 1.00 1.00 C ATOM 678 C ASN A 44 3.510 -7.463 -5.731 1.00 1.00 C ATOM 679 O ASN A 44 3.432 -8.053 -4.653 1.00 1.00 O ATOM 680 CB ASN A 44 2.178 -8.319 -7.663 1.00 1.00 C ATOM 681 CG ASN A 44 1.116 -8.143 -6.582 1.00 1.00 C ATOM 682 OD1 ASN A 44 1.241 -8.699 -5.491 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.072 -7.398 -6.822 1.00 1.00 N ATOM 0 H ASN A 44 3.410 -10.245 -6.447 1.00 1.00 H new ATOM 0 HA ASN A 44 4.246 -7.721 -7.729 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.065 -7.548 -8.425 1.00 1.00 H new ATOM 0 HB3 ASN A 44 2.047 -9.280 -8.161 1.00 1.00 H new ATOM 0 HD21 ASN A 44 -0.643 -7.275 -6.105 1.00 1.00 H new ATOM 0 HD22 ASN A 44 -0.029 -6.938 -7.727 1.00 1.00 H new ATOM 690 N LEU A 45 3.547 -6.139 -5.829 1.00 1.00 N ATOM 691 CA LEU A 45 3.509 -5.294 -4.641 1.00 1.00 C ATOM 692 C LEU A 45 2.068 -5.039 -4.206 1.00 1.00 C ATOM 693 O LEU A 45 1.353 -4.247 -4.821 1.00 1.00 O ATOM 694 CB LEU A 45 4.203 -3.961 -4.929 1.00 1.00 C ATOM 695 CG LEU A 45 5.552 -4.222 -5.601 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.160 -2.896 -6.060 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.496 -4.897 -4.603 1.00 1.00 C ATOM 0 H LEU A 45 3.603 -5.630 -6.711 1.00 1.00 H new ATOM 0 HA LEU A 45 4.031 -5.809 -3.835 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.577 -3.345 -5.574 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.348 -3.407 -4.002 1.00 1.00 H new ATOM 0 HG LEU A 45 5.408 -4.873 -6.464 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.121 -3.083 -6.539 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.488 -2.414 -6.771 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.304 -2.244 -5.198 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.458 -5.084 -5.081 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.639 -4.246 -3.741 1.00 1.00 H new ATOM 0 HD23 LEU A 45 6.064 -5.843 -4.276 1.00 1.00 H new ATOM 709 N GLN A 46 1.649 -5.717 -3.141 1.00 1.00 N ATOM 710 CA GLN A 46 0.294 -5.553 -2.628 1.00 1.00 C ATOM 711 C GLN A 46 0.187 -4.283 -1.789 1.00 1.00 C ATOM 712 O GLN A 46 0.829 -4.160 -0.746 1.00 1.00 O ATOM 713 CB GLN A 46 -0.092 -6.767 -1.778 1.00 1.00 C ATOM 714 CG GLN A 46 -0.288 -7.982 -2.687 1.00 1.00 C ATOM 715 CD GLN A 46 -1.517 -7.782 -3.568 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.516 -7.220 -3.122 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.501 -8.212 -4.800 1.00 1.00 N ATOM 0 H GLN A 46 2.224 -6.380 -2.621 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.388 -5.471 -3.474 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.685 -6.971 -1.042 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.008 -6.561 -1.225 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.595 -8.128 -3.309 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.405 -8.882 -2.084 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -0.671 -8.678 -5.167 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.319 -8.082 -5.396 1.00 1.00 H new ATOM 726 N CYS A 47 -0.630 -3.343 -2.252 1.00 1.00 N ATOM 727 CA CYS A 47 -0.810 -2.081 -1.542 1.00 1.00 C ATOM 728 C CYS A 47 -1.778 -2.250 -0.374 1.00 1.00 C ATOM 729 O CYS A 47 -2.991 -2.339 -0.569 1.00 1.00 O ATOM 730 CB CYS A 47 -1.347 -1.017 -2.500 1.00 1.00 C ATOM 731 SG CYS A 47 -0.394 -1.053 -4.038 1.00 1.00 S ATOM 0 H CYS A 47 -1.175 -3.429 -3.110 1.00 1.00 H new ATOM 0 HA CYS A 47 0.158 -1.767 -1.151 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.401 -1.199 -2.709 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.279 -0.031 -2.040 1.00 1.00 H new ATOM 0 HG CYS A 47 -0.852 -0.150 -4.853 1.00 1.00 H new ATOM 736 N ILE A 48 -1.236 -2.291 0.839 1.00 1.00 N ATOM 737 CA ILE A 48 -2.063 -2.431 2.031 1.00 1.00 C ATOM 738 C ILE A 48 -2.208 -1.091 2.745 1.00 1.00 C ATOM 739 O ILE A 48 -1.300 -0.653 3.451 1.00 1.00 O ATOM 740 CB ILE A 48 -1.441 -3.451 2.986 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.133 -4.743 2.224 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.423 -3.752 4.119 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.597 -5.794 3.198 1.00 1.00 C ATOM 0 H ILE A 48 -0.234 -2.230 1.021 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.050 -2.776 1.723 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.519 -3.044 3.401 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.034 -5.112 1.733 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.400 -4.550 1.441 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -1.981 -4.479 4.800 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.644 -2.833 4.662 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.345 -4.159 3.703 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.378 -6.714 2.656 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.314 -5.424 3.668 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.345 -5.994 3.965 1.00 1.00 H new ATOM 755 N CYS A 49 -3.354 -0.446 2.555 1.00 1.00 N ATOM 756 CA CYS A 49 -3.602 0.851 3.178 1.00 1.00 C ATOM 757 C CYS A 49 -3.963 0.678 4.651 1.00 1.00 C ATOM 758 O CYS A 49 -4.797 -0.158 5.003 1.00 1.00 O ATOM 759 CB CYS A 49 -4.743 1.567 2.455 1.00 1.00 C ATOM 760 SG CYS A 49 -4.253 1.917 0.748 1.00 1.00 S ATOM 0 H CYS A 49 -4.120 -0.795 1.980 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.693 1.448 3.105 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.640 0.948 2.467 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.989 2.495 2.971 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.073 1.325 -0.069 1.00 1.00 H new ATOM 765 N ASP A 50 -3.323 1.467 5.509 1.00 1.00 N ATOM 766 CA ASP A 50 -3.586 1.395 6.944 1.00 1.00 C ATOM 767 C ASP A 50 -4.401 2.592 7.415 1.00 1.00 C ATOM 768 O ASP A 50 -4.244 3.700 6.905 1.00 1.00 O ATOM 769 CB ASP A 50 -2.269 1.367 7.716 1.00 1.00 C ATOM 770 CG ASP A 50 -1.606 2.740 7.641 1.00 1.00 C ATOM 771 OD1 ASP A 50 -2.326 3.724 7.649 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.388 2.787 7.584 1.00 1.00 O ATOM 0 H ASP A 50 -2.624 2.159 5.239 1.00 1.00 H new ATOM 0 HA ASP A 50 -4.153 0.483 7.131 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.450 1.095 8.756 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.607 0.608 7.299 1.00 1.00 H new ATOM 777 N TYR A 51 -5.259 2.366 8.406 1.00 1.00 N ATOM 778 CA TYR A 51 -6.071 3.447 8.957 1.00 1.00 C ATOM 779 C TYR A 51 -5.638 3.758 10.382 1.00 1.00 C ATOM 780 O TYR A 51 -6.055 3.088 11.325 1.00 1.00 O ATOM 781 CB TYR A 51 -7.555 3.069 8.959 1.00 1.00 C ATOM 782 CG TYR A 51 -8.110 3.156 7.560 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.574 2.359 6.546 1.00 1.00 C ATOM 784 CD2 TYR A 51 -9.166 4.032 7.279 1.00 1.00 C ATOM 785 CE1 TYR A 51 -8.092 2.435 5.248 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.685 4.108 5.981 1.00 1.00 C ATOM 787 CZ TYR A 51 -9.147 3.310 4.966 1.00 1.00 C ATOM 788 OH TYR A 51 -9.658 3.383 3.685 1.00 1.00 O ATOM 0 H TYR A 51 -5.409 1.455 8.840 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.927 4.325 8.328 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.681 2.058 9.347 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -8.108 3.736 9.621 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.760 1.684 6.764 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -9.580 4.649 8.063 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.678 1.818 4.464 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -10.500 4.782 5.764 1.00 1.00 H new ATOM 0 HH TYR A 51 -10.387 4.038 3.660 1.00 1.00 H new ATOM 798 N CYS A 52 -4.803 4.778 10.535 1.00 1.00 N ATOM 799 CA CYS A 52 -4.358 5.195 11.860 1.00 1.00 C ATOM 800 C CYS A 52 -3.272 4.270 12.409 1.00 1.00 C ATOM 801 O CYS A 52 -2.135 4.692 12.621 1.00 1.00 O ATOM 802 CB CYS A 52 -5.550 5.203 12.817 1.00 1.00 C ATOM 803 SG CYS A 52 -7.016 5.799 11.939 1.00 1.00 S ATOM 0 H CYS A 52 -4.422 5.328 9.765 1.00 1.00 H new ATOM 0 HA CYS A 52 -3.935 6.196 11.773 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -5.727 4.200 13.205 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -5.339 5.843 13.674 1.00 1.00 H new ATOM 0 HG CYS A 52 -8.034 5.806 12.748 1.00 1.00 H new ATOM 808 N GLU A 53 -3.631 3.013 12.655 1.00 1.00 N ATOM 809 CA GLU A 53 -2.680 2.052 13.207 1.00 1.00 C ATOM 810 C GLU A 53 -1.832 1.428 12.105 1.00 1.00 C ATOM 811 O GLU A 53 -2.351 1.006 11.072 1.00 1.00 O ATOM 812 CB GLU A 53 -3.428 0.952 13.964 1.00 1.00 C ATOM 813 CG GLU A 53 -4.247 1.577 15.095 1.00 1.00 C ATOM 814 CD GLU A 53 -3.317 2.193 16.134 1.00 1.00 C ATOM 815 OE1 GLU A 53 -2.150 1.838 16.141 1.00 1.00 O ATOM 816 OE2 GLU A 53 -3.786 3.011 16.908 1.00 1.00 O ATOM 0 H GLU A 53 -4.564 2.638 12.483 1.00 1.00 H new ATOM 0 HA GLU A 53 -2.020 2.584 13.893 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -4.083 0.409 13.283 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -2.720 0.229 14.370 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.913 2.340 14.693 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -4.876 0.819 15.562 1.00 1.00 H new ATOM 823 N TYR A 54 -0.522 1.372 12.334 1.00 1.00 N ATOM 824 CA TYR A 54 0.391 0.792 11.355 1.00 1.00 C ATOM 825 C TYR A 54 1.748 0.510 11.992 1.00 1.00 C ATOM 826 CB TYR A 54 0.569 1.749 10.174 1.00 1.00 C ATOM 827 CG TYR A 54 1.382 2.944 10.614 1.00 1.00 C ATOM 828 CD1 TYR A 54 2.777 2.921 10.504 1.00 1.00 C ATOM 829 CD2 TYR A 54 0.739 4.076 11.130 1.00 1.00 C ATOM 830 CE1 TYR A 54 3.531 4.029 10.910 1.00 1.00 C ATOM 831 CE2 TYR A 54 1.492 5.184 11.537 1.00 1.00 C ATOM 832 CZ TYR A 54 2.888 5.161 11.428 1.00 1.00 C ATOM 833 OH TYR A 54 3.629 6.253 11.828 1.00 1.00 O ATOM 0 H TYR A 54 -0.073 1.718 13.182 1.00 1.00 H new ATOM 0 HA TYR A 54 -0.035 -0.147 11.000 1.00 1.00 H new ATOM 0 HB2 TYR A 54 1.069 1.239 9.350 1.00 1.00 H new ATOM 0 HB3 TYR A 54 -0.404 2.073 9.805 1.00 1.00 H new ATOM 0 HD1 TYR A 54 3.272 2.048 10.106 1.00 1.00 H new ATOM 0 HD2 TYR A 54 -0.338 4.094 11.214 1.00 1.00 H new ATOM 0 HE1 TYR A 54 4.607 4.011 10.824 1.00 1.00 H new ATOM 0 HE2 TYR A 54 0.996 6.057 11.935 1.00 1.00 H new ATOM 0 HH TYR A 54 3.028 6.952 12.161 1.00 1.00 H new TER 843 TYR A 54