USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 321 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 36 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 18 LYS NZ :NH3+ 137:sc= -0.0218 (180deg=-0.323) USER MOD Set 2.2: A 22 HIS : no HE2:sc= -0.542 X(o=-0.56,f=-0.62) USER MOD Set 3.1: A 3 HIS : no HD1:sc= 0 X(o=0.099,f=0.093) USER MOD Set 3.2: A 32 TYR OH : rot -71:sc= 0.0988 USER MOD Single : A 2 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.14) USER MOD Single : A 6 LYS NZ :NH3+ 166:sc= 1.23 (180deg=1.12) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.0093) USER MOD Single : A 8 SER OG : rot 180:sc= -0.417 USER MOD Single : A 9 LYS NZ :NH3+ -169:sc=-0.00555 (180deg=-0.113) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0564 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.0043) USER MOD Single : A 14 LYS NZ :NH3+ 139:sc= 0.719 (180deg=-0.223) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -141:sc= -0.125 (180deg=-0.525) USER MOD Single : A 21 ASN : amide:sc= -0.728 K(o=-0.73,f=-1.9!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0858) USER MOD Single : A 31 LYS NZ :NH3+ -169:sc= -0.0125 (180deg=-0.131) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -114:sc= -0.219 USER MOD Single : A 45 HIS : no HD1:sc= -1.09 K(o=-1.1,f=0.31) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -10.697 -10.623 4.291 1.00 0.00 N ATOM 12 CA LYS A 2 -9.831 -10.923 3.187 1.00 0.00 C ATOM 13 C LYS A 2 -9.355 -9.653 2.518 1.00 0.00 C ATOM 14 O LYS A 2 -9.994 -9.126 1.594 1.00 0.00 O ATOM 15 CB LYS A 2 -10.504 -11.860 2.186 1.00 0.00 C ATOM 16 CG LYS A 2 -10.939 -13.185 2.788 1.00 0.00 C ATOM 17 CD LYS A 2 -11.544 -14.091 1.737 1.00 0.00 C ATOM 18 CE LYS A 2 -12.005 -15.414 2.322 1.00 0.00 C ATOM 19 NZ LYS A 2 -13.096 -15.246 3.308 1.00 0.00 N ATOM 0 HA LYS A 2 -8.958 -11.444 3.580 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.375 -11.360 1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.816 -12.053 1.363 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.082 -13.678 3.247 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.666 -13.006 3.580 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.390 -13.588 1.268 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.810 -14.278 0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.344 -16.066 1.517 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.161 -15.911 2.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.502 -16.175 3.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.718 -14.809 4.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.836 -14.636 2.906 1.00 0.00 H new ATOM 33 N HIS A 3 -8.294 -9.118 3.045 1.00 0.00 N ATOM 34 CA HIS A 3 -7.691 -7.954 2.488 1.00 0.00 C ATOM 35 C HIS A 3 -6.697 -8.363 1.452 1.00 0.00 C ATOM 36 O HIS A 3 -5.680 -9.010 1.750 1.00 0.00 O ATOM 37 CB HIS A 3 -7.037 -7.075 3.547 1.00 0.00 C ATOM 38 CG HIS A 3 -8.008 -6.397 4.477 1.00 0.00 C ATOM 39 ND1 HIS A 3 -8.180 -6.733 5.804 1.00 0.00 N ATOM 40 CD2 HIS A 3 -8.843 -5.352 4.250 1.00 0.00 C ATOM 41 CE1 HIS A 3 -9.088 -5.909 6.329 1.00 0.00 C ATOM 42 NE2 HIS A 3 -9.527 -5.045 5.426 1.00 0.00 N ATOM 0 H HIS A 3 -7.825 -9.481 3.875 1.00 0.00 H new ATOM 0 HA HIS A 3 -8.476 -7.353 2.030 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -6.353 -7.685 4.137 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -6.436 -6.313 3.050 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -8.960 -4.839 3.307 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -9.422 -5.942 7.356 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -10.220 -4.309 5.562 1.00 0.00 H new ATOM 50 N CYS A 4 -7.000 -8.013 0.260 1.00 0.00 N ATOM 51 CA CYS A 4 -6.224 -8.344 -0.874 1.00 0.00 C ATOM 52 C CYS A 4 -5.088 -7.353 -1.019 1.00 0.00 C ATOM 53 O CYS A 4 -5.311 -6.171 -1.318 1.00 0.00 O ATOM 54 CB CYS A 4 -7.124 -8.340 -2.109 1.00 0.00 C ATOM 55 SG CYS A 4 -8.542 -9.465 -1.988 1.00 0.00 S ATOM 0 H CYS A 4 -7.831 -7.465 0.038 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.791 -9.338 -0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.490 -7.327 -2.277 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.529 -8.613 -2.981 1.00 0.00 H new ATOM 60 N GLY A 5 -3.897 -7.815 -0.743 1.00 0.00 N ATOM 61 CA GLY A 5 -2.741 -6.987 -0.840 1.00 0.00 C ATOM 62 C GLY A 5 -2.189 -6.992 -2.224 1.00 0.00 C ATOM 63 O GLY A 5 -1.885 -8.050 -2.777 1.00 0.00 O ATOM 0 H GLY A 5 -3.709 -8.773 -0.447 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.996 -5.967 -0.551 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.981 -7.336 -0.141 1.00 0.00 H new ATOM 67 N LYS A 6 -2.107 -5.843 -2.805 1.00 0.00 N ATOM 68 CA LYS A 6 -1.565 -5.693 -4.115 1.00 0.00 C ATOM 69 C LYS A 6 -0.070 -5.561 -4.013 1.00 0.00 C ATOM 70 O LYS A 6 0.445 -4.778 -3.203 1.00 0.00 O ATOM 71 CB LYS A 6 -2.210 -4.513 -4.825 1.00 0.00 C ATOM 72 CG LYS A 6 -1.743 -4.283 -6.248 1.00 0.00 C ATOM 73 CD LYS A 6 -2.641 -3.284 -6.947 1.00 0.00 C ATOM 74 CE LYS A 6 -2.196 -3.025 -8.371 1.00 0.00 C ATOM 75 NZ LYS A 6 -3.205 -2.253 -9.114 1.00 0.00 N ATOM 0 H LYS A 6 -2.418 -4.970 -2.379 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.785 -6.574 -4.719 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.290 -4.661 -4.833 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.016 -3.610 -4.245 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.716 -3.918 -6.245 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.744 -5.226 -6.794 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.666 -3.656 -6.949 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.643 -2.346 -6.391 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.251 -2.482 -8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.016 -3.974 -8.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.785 -1.889 -9.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.012 -2.867 -9.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.532 -1.457 -8.530 1.00 0.00 H new ATOM 89 N HIS A 7 0.602 -6.351 -4.801 1.00 0.00 N ATOM 90 CA HIS A 7 2.027 -6.469 -4.782 1.00 0.00 C ATOM 91 C HIS A 7 2.705 -5.226 -5.320 1.00 0.00 C ATOM 92 O HIS A 7 2.115 -4.449 -6.089 1.00 0.00 O ATOM 93 CB HIS A 7 2.447 -7.701 -5.580 1.00 0.00 C ATOM 94 CG HIS A 7 1.868 -8.985 -5.058 1.00 0.00 C ATOM 95 ND1 HIS A 7 0.903 -9.713 -5.717 1.00 0.00 N ATOM 96 CD2 HIS A 7 2.124 -9.660 -3.913 1.00 0.00 C ATOM 97 CE1 HIS A 7 0.599 -10.777 -4.977 1.00 0.00 C ATOM 98 NE2 HIS A 7 1.316 -10.795 -3.863 1.00 0.00 N ATOM 0 H HIS A 7 0.156 -6.949 -5.496 1.00 0.00 H new ATOM 0 HA HIS A 7 2.345 -6.581 -3.746 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.143 -7.571 -6.619 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.535 -7.774 -5.573 1.00 0.00 H new ATOM 0 HD2 HIS A 7 2.839 -9.366 -3.159 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -0.133 -11.524 -5.248 1.00 0.00 H new ATOM 0 HE2 HIS A 7 1.284 -11.495 -3.122 1.00 0.00 H new ATOM 106 N SER A 8 3.928 -5.055 -4.934 1.00 0.00 N ATOM 107 CA SER A 8 4.682 -3.927 -5.317 1.00 0.00 C ATOM 108 C SER A 8 5.625 -4.337 -6.444 1.00 0.00 C ATOM 109 O SER A 8 6.524 -5.165 -6.256 1.00 0.00 O ATOM 110 CB SER A 8 5.443 -3.397 -4.098 1.00 0.00 C ATOM 111 OG SER A 8 6.112 -2.179 -4.381 1.00 0.00 O ATOM 0 H SER A 8 4.430 -5.710 -4.335 1.00 0.00 H new ATOM 0 HA SER A 8 4.039 -3.126 -5.681 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.747 -3.246 -3.273 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.168 -4.142 -3.771 1.00 0.00 H new ATOM 0 HG SER A 8 6.584 -1.871 -3.579 1.00 0.00 H new ATOM 117 N LYS A 9 5.371 -3.823 -7.615 1.00 0.00 N ATOM 118 CA LYS A 9 6.161 -4.133 -8.790 1.00 0.00 C ATOM 119 C LYS A 9 6.583 -2.860 -9.518 1.00 0.00 C ATOM 120 O LYS A 9 7.240 -2.909 -10.556 1.00 0.00 O ATOM 121 CB LYS A 9 5.356 -5.066 -9.718 1.00 0.00 C ATOM 122 CG LYS A 9 3.959 -4.541 -10.057 1.00 0.00 C ATOM 123 CD LYS A 9 3.111 -5.570 -10.809 1.00 0.00 C ATOM 124 CE LYS A 9 3.617 -5.845 -12.220 1.00 0.00 C ATOM 125 NZ LYS A 9 3.485 -4.661 -13.097 1.00 0.00 N ATOM 0 H LYS A 9 4.606 -3.172 -7.790 1.00 0.00 H new ATOM 0 HA LYS A 9 7.073 -4.644 -8.481 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.914 -5.213 -10.643 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.262 -6.043 -9.244 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.448 -4.257 -9.137 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.051 -3.639 -10.662 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.098 -6.503 -10.246 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.082 -5.215 -10.861 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.663 -6.150 -12.177 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.060 -6.678 -12.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.662 -4.938 -14.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.524 -4.273 -13.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.176 -3.938 -12.811 1.00 0.00 H new ATOM 139 N SER A 10 6.164 -1.721 -9.005 1.00 0.00 N ATOM 140 CA SER A 10 6.503 -0.450 -9.603 1.00 0.00 C ATOM 141 C SER A 10 6.615 0.651 -8.539 1.00 0.00 C ATOM 142 O SER A 10 6.615 1.843 -8.859 1.00 0.00 O ATOM 143 CB SER A 10 5.448 -0.081 -10.654 1.00 0.00 C ATOM 144 OG SER A 10 5.350 -1.105 -11.652 1.00 0.00 O ATOM 0 H SER A 10 5.584 -1.652 -8.169 1.00 0.00 H new ATOM 0 HA SER A 10 7.476 -0.539 -10.086 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.480 0.058 -10.172 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.710 0.867 -11.123 1.00 0.00 H new ATOM 0 HG SER A 10 4.672 -0.854 -12.313 1.00 0.00 H new ATOM 150 N TRP A 11 6.743 0.262 -7.286 1.00 0.00 N ATOM 151 CA TRP A 11 6.850 1.244 -6.226 1.00 0.00 C ATOM 152 C TRP A 11 8.207 1.147 -5.582 1.00 0.00 C ATOM 153 O TRP A 11 8.602 0.081 -5.095 1.00 0.00 O ATOM 154 CB TRP A 11 5.721 1.112 -5.182 1.00 0.00 C ATOM 155 CG TRP A 11 4.346 1.301 -5.760 1.00 0.00 C ATOM 156 CD1 TRP A 11 3.945 2.293 -6.608 1.00 0.00 C ATOM 157 CD2 TRP A 11 3.187 0.494 -5.514 1.00 0.00 C ATOM 158 NE1 TRP A 11 2.622 2.129 -6.934 1.00 0.00 N ATOM 159 CE2 TRP A 11 2.130 1.038 -6.275 1.00 0.00 C ATOM 160 CE3 TRP A 11 2.941 -0.643 -4.742 1.00 0.00 C ATOM 161 CZ2 TRP A 11 0.856 0.484 -6.280 1.00 0.00 C ATOM 162 CZ3 TRP A 11 1.675 -1.190 -4.747 1.00 0.00 C ATOM 163 CH2 TRP A 11 0.648 -0.628 -5.513 1.00 0.00 C ATOM 0 H TRP A 11 6.775 -0.711 -6.980 1.00 0.00 H new ATOM 0 HA TRP A 11 6.735 2.232 -6.671 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.779 0.128 -4.718 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.879 1.847 -4.392 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.577 3.091 -6.970 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.091 2.726 -7.567 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.729 -1.087 -4.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.060 0.916 -6.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.473 -2.067 -4.150 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.331 -1.083 -5.498 1.00 0.00 H new ATOM 174 N ASN A 12 8.916 2.240 -5.570 1.00 0.00 N ATOM 175 CA ASN A 12 10.277 2.275 -5.058 1.00 0.00 C ATOM 176 C ASN A 12 10.442 3.430 -4.090 1.00 0.00 C ATOM 177 O ASN A 12 9.505 4.219 -3.890 1.00 0.00 O ATOM 178 CB ASN A 12 11.299 2.392 -6.217 1.00 0.00 C ATOM 179 CG ASN A 12 11.214 3.707 -6.986 1.00 0.00 C ATOM 180 OD1 ASN A 12 11.905 4.681 -6.665 1.00 0.00 O ATOM 181 ND2 ASN A 12 10.387 3.747 -8.003 1.00 0.00 N ATOM 0 H ASN A 12 8.576 3.138 -5.913 1.00 0.00 H new ATOM 0 HA ASN A 12 10.469 1.342 -4.529 1.00 0.00 H new ATOM 0 HB2 ASN A 12 12.306 2.283 -5.813 1.00 0.00 H new ATOM 0 HB3 ASN A 12 11.143 1.566 -6.911 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.299 4.600 -8.556 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.831 2.925 -8.241 1.00 0.00 H new ATOM 188 N GLY A 13 11.604 3.530 -3.493 1.00 0.00 N ATOM 189 CA GLY A 13 11.868 4.573 -2.549 1.00 0.00 C ATOM 190 C GLY A 13 11.837 4.036 -1.148 1.00 0.00 C ATOM 191 O GLY A 13 11.794 2.811 -0.952 1.00 0.00 O ATOM 0 H GLY A 13 12.385 2.893 -3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 13 12.842 5.017 -2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 13 11.127 5.365 -2.657 1.00 0.00 H new ATOM 195 N LYS A 14 11.853 4.909 -0.184 1.00 0.00 N ATOM 196 CA LYS A 14 11.798 4.495 1.195 1.00 0.00 C ATOM 197 C LYS A 14 10.366 4.258 1.567 1.00 0.00 C ATOM 198 O LYS A 14 9.498 5.070 1.272 1.00 0.00 O ATOM 199 CB LYS A 14 12.414 5.548 2.116 1.00 0.00 C ATOM 200 CG LYS A 14 12.414 5.188 3.612 1.00 0.00 C ATOM 201 CD LYS A 14 13.144 3.881 3.895 1.00 0.00 C ATOM 202 CE LYS A 14 13.157 3.554 5.382 1.00 0.00 C ATOM 203 NZ LYS A 14 11.792 3.484 5.957 1.00 0.00 N ATOM 0 H LYS A 14 11.904 5.918 -0.324 1.00 0.00 H new ATOM 0 HA LYS A 14 12.375 3.578 1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.442 5.727 1.801 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.873 6.485 1.984 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.884 5.993 4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.385 5.110 3.964 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.663 3.070 3.348 1.00 0.00 H new ATOM 0 HD3 LYS A 14 14.168 3.949 3.528 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.663 2.601 5.537 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.734 4.311 5.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.734 2.682 6.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.584 4.367 6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.099 3.353 5.192 1.00 0.00 H new ATOM 217 N CYS A 15 10.120 3.161 2.174 1.00 0.00 N ATOM 218 CA CYS A 15 8.801 2.818 2.578 1.00 0.00 C ATOM 219 C CYS A 15 8.487 3.425 3.926 1.00 0.00 C ATOM 220 O CYS A 15 9.202 3.199 4.918 1.00 0.00 O ATOM 221 CB CYS A 15 8.635 1.309 2.625 1.00 0.00 C ATOM 222 SG CYS A 15 6.972 0.735 3.098 1.00 0.00 S ATOM 0 H CYS A 15 10.829 2.466 2.409 1.00 0.00 H new ATOM 0 HA CYS A 15 8.101 3.220 1.846 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.879 0.900 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.359 0.900 3.330 1.00 0.00 H new ATOM 227 N PHE A 16 7.483 4.245 3.938 1.00 0.00 N ATOM 228 CA PHE A 16 6.952 4.808 5.136 1.00 0.00 C ATOM 229 C PHE A 16 5.560 4.251 5.298 1.00 0.00 C ATOM 230 O PHE A 16 4.786 4.247 4.352 1.00 0.00 O ATOM 231 CB PHE A 16 6.917 6.337 5.063 1.00 0.00 C ATOM 232 CG PHE A 16 8.265 7.002 5.021 1.00 0.00 C ATOM 233 CD1 PHE A 16 8.887 7.286 3.813 1.00 0.00 C ATOM 234 CD2 PHE A 16 8.901 7.360 6.190 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.110 7.912 3.784 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.130 7.984 6.163 1.00 0.00 C ATOM 237 CZ PHE A 16 10.734 8.261 4.959 1.00 0.00 C ATOM 0 H PHE A 16 6.999 4.548 3.093 1.00 0.00 H new ATOM 0 HA PHE A 16 7.580 4.551 5.990 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.356 6.631 4.176 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.369 6.715 5.926 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.405 7.012 2.886 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.431 7.149 7.139 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.582 8.130 2.837 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.618 8.255 7.087 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.696 8.751 4.936 1.00 0.00 H new ATOM 247 N HIS A 17 5.248 3.789 6.471 1.00 0.00 N ATOM 248 CA HIS A 17 3.994 3.101 6.742 1.00 0.00 C ATOM 249 C HIS A 17 2.779 4.024 6.528 1.00 0.00 C ATOM 250 O HIS A 17 1.826 3.668 5.813 1.00 0.00 O ATOM 251 CB HIS A 17 4.036 2.539 8.170 1.00 0.00 C ATOM 252 CG HIS A 17 2.888 1.656 8.551 1.00 0.00 C ATOM 253 ND1 HIS A 17 2.344 1.622 9.813 1.00 0.00 N ATOM 254 CD2 HIS A 17 2.231 0.715 7.835 1.00 0.00 C ATOM 255 CE1 HIS A 17 1.398 0.682 9.835 1.00 0.00 C ATOM 256 NE2 HIS A 17 1.287 0.096 8.651 1.00 0.00 N ATOM 0 H HIS A 17 5.856 3.874 7.286 1.00 0.00 H new ATOM 0 HA HIS A 17 3.877 2.278 6.036 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.961 1.976 8.293 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.076 3.374 8.869 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.410 0.481 6.796 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.803 0.432 10.701 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.644 -0.652 8.392 1.00 0.00 H new ATOM 264 N LYS A 18 2.846 5.209 7.089 1.00 0.00 N ATOM 265 CA LYS A 18 1.769 6.169 6.989 1.00 0.00 C ATOM 266 C LYS A 18 1.652 6.686 5.563 1.00 0.00 C ATOM 267 O LYS A 18 0.549 6.848 5.038 1.00 0.00 O ATOM 268 CB LYS A 18 1.988 7.325 7.969 1.00 0.00 C ATOM 269 CG LYS A 18 0.890 8.367 7.954 1.00 0.00 C ATOM 270 CD LYS A 18 1.143 9.460 8.970 1.00 0.00 C ATOM 271 CE LYS A 18 0.026 10.489 8.956 1.00 0.00 C ATOM 272 NZ LYS A 18 -1.292 9.892 9.266 1.00 0.00 N ATOM 0 H LYS A 18 3.648 5.536 7.628 1.00 0.00 H new ATOM 0 HA LYS A 18 0.835 5.673 7.252 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.076 6.920 8.977 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.936 7.809 7.736 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.817 8.805 6.959 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.068 7.890 8.163 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.227 9.023 9.965 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.094 9.948 8.755 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.247 11.272 9.681 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.015 10.965 7.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.809 10.513 9.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.839 9.782 8.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.156 8.960 9.708 1.00 0.00 H new ATOM 286 N LYS A 19 2.786 6.902 4.922 1.00 0.00 N ATOM 287 CA LYS A 19 2.775 7.396 3.562 1.00 0.00 C ATOM 288 C LYS A 19 2.307 6.325 2.611 1.00 0.00 C ATOM 289 O LYS A 19 1.651 6.624 1.644 1.00 0.00 O ATOM 290 CB LYS A 19 4.118 7.969 3.135 1.00 0.00 C ATOM 291 CG LYS A 19 4.566 9.131 3.993 1.00 0.00 C ATOM 292 CD LYS A 19 5.815 9.794 3.447 1.00 0.00 C ATOM 293 CE LYS A 19 6.212 10.985 4.303 1.00 0.00 C ATOM 294 NZ LYS A 19 5.102 11.965 4.432 1.00 0.00 N ATOM 0 H LYS A 19 3.713 6.745 5.316 1.00 0.00 H new ATOM 0 HA LYS A 19 2.065 8.223 3.528 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.872 7.183 3.176 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.054 8.295 2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.763 9.866 4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.756 8.780 5.007 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.632 9.073 3.418 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.641 10.120 2.421 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.508 10.639 5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.081 11.475 3.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.486 12.931 4.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.427 11.830 3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.615 11.821 5.340 1.00 0.00 H new ATOM 308 N CYS A 20 2.629 5.077 2.915 1.00 0.00 N ATOM 309 CA CYS A 20 2.142 3.945 2.142 1.00 0.00 C ATOM 310 C CYS A 20 0.622 3.905 2.229 1.00 0.00 C ATOM 311 O CYS A 20 -0.066 3.731 1.217 1.00 0.00 O ATOM 312 CB CYS A 20 2.752 2.628 2.652 1.00 0.00 C ATOM 313 SG CYS A 20 2.239 1.146 1.727 1.00 0.00 S ATOM 0 H CYS A 20 3.230 4.822 3.698 1.00 0.00 H new ATOM 0 HA CYS A 20 2.444 4.063 1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.838 2.707 2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.480 2.499 3.700 1.00 0.00 H new ATOM 318 N ASN A 21 0.099 4.128 3.436 1.00 0.00 N ATOM 319 CA ASN A 21 -1.341 4.199 3.646 1.00 0.00 C ATOM 320 C ASN A 21 -1.963 5.287 2.765 1.00 0.00 C ATOM 321 O ASN A 21 -2.895 5.016 2.008 1.00 0.00 O ATOM 322 CB ASN A 21 -1.678 4.438 5.131 1.00 0.00 C ATOM 323 CG ASN A 21 -3.173 4.584 5.376 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.877 3.597 5.555 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.656 5.809 5.440 1.00 0.00 N ATOM 0 H ASN A 21 0.655 4.262 4.281 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.769 3.238 3.359 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.296 3.608 5.725 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.168 5.337 5.475 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.644 5.958 5.644 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.041 6.608 5.286 1.00 0.00 H new ATOM 332 N HIS A 22 -1.404 6.496 2.827 1.00 0.00 N ATOM 333 CA HIS A 22 -1.901 7.620 2.021 1.00 0.00 C ATOM 334 C HIS A 22 -1.717 7.377 0.528 1.00 0.00 C ATOM 335 O HIS A 22 -2.593 7.711 -0.265 1.00 0.00 O ATOM 336 CB HIS A 22 -1.267 8.961 2.421 1.00 0.00 C ATOM 337 CG HIS A 22 -1.735 9.509 3.738 1.00 0.00 C ATOM 338 ND1 HIS A 22 -2.852 10.306 3.881 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.207 9.387 4.976 1.00 0.00 C ATOM 340 CE1 HIS A 22 -2.966 10.639 5.166 1.00 0.00 C ATOM 341 NE2 HIS A 22 -1.988 10.109 5.880 1.00 0.00 N ATOM 0 H HIS A 22 -0.609 6.725 3.424 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.969 7.683 2.231 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.185 8.839 2.458 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.479 9.694 1.642 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -3.482 10.591 3.132 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.322 8.821 5.226 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.752 11.259 5.570 1.00 0.00 H new ATOM 349 N TRP A 23 -0.587 6.790 0.162 1.00 0.00 N ATOM 350 CA TRP A 23 -0.273 6.456 -1.221 1.00 0.00 C ATOM 351 C TRP A 23 -1.336 5.561 -1.796 1.00 0.00 C ATOM 352 O TRP A 23 -1.976 5.912 -2.764 1.00 0.00 O ATOM 353 CB TRP A 23 1.104 5.775 -1.316 1.00 0.00 C ATOM 354 CG TRP A 23 1.477 5.314 -2.699 1.00 0.00 C ATOM 355 CD1 TRP A 23 1.561 4.022 -3.139 1.00 0.00 C ATOM 356 CD2 TRP A 23 1.796 6.140 -3.822 1.00 0.00 C ATOM 357 NE1 TRP A 23 1.940 4.001 -4.460 1.00 0.00 N ATOM 358 CE2 TRP A 23 2.079 5.286 -4.902 1.00 0.00 C ATOM 359 CE3 TRP A 23 1.871 7.519 -4.016 1.00 0.00 C ATOM 360 CZ2 TRP A 23 2.434 5.767 -6.152 1.00 0.00 C ATOM 361 CZ3 TRP A 23 2.219 7.992 -5.261 1.00 0.00 C ATOM 362 CH2 TRP A 23 2.497 7.117 -6.312 1.00 0.00 C ATOM 0 H TRP A 23 0.145 6.529 0.822 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.241 7.380 -1.798 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.865 6.470 -0.961 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.118 4.917 -0.644 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.359 3.148 -2.538 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.093 3.162 -5.020 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.660 8.202 -3.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.653 5.095 -6.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.278 9.058 -5.427 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.769 7.521 -7.276 1.00 0.00 H new ATOM 373 N CYS A 24 -1.552 4.436 -1.161 1.00 0.00 N ATOM 374 CA CYS A 24 -2.535 3.467 -1.602 1.00 0.00 C ATOM 375 C CYS A 24 -3.948 4.056 -1.588 1.00 0.00 C ATOM 376 O CYS A 24 -4.765 3.798 -2.499 1.00 0.00 O ATOM 377 CB CYS A 24 -2.445 2.234 -0.724 1.00 0.00 C ATOM 378 SG CYS A 24 -0.844 1.402 -0.837 1.00 0.00 S ATOM 0 H CYS A 24 -1.049 4.161 -0.317 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.321 3.189 -2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.628 2.518 0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.232 1.535 -1.007 1.00 0.00 H new ATOM 383 N MET A 25 -4.215 4.869 -0.577 1.00 0.00 N ATOM 384 CA MET A 25 -5.488 5.556 -0.409 1.00 0.00 C ATOM 385 C MET A 25 -5.754 6.475 -1.600 1.00 0.00 C ATOM 386 O MET A 25 -6.848 6.510 -2.139 1.00 0.00 O ATOM 387 CB MET A 25 -5.439 6.371 0.881 1.00 0.00 C ATOM 388 CG MET A 25 -6.704 7.109 1.233 1.00 0.00 C ATOM 389 SD MET A 25 -6.524 8.035 2.766 1.00 0.00 S ATOM 390 CE MET A 25 -8.175 8.683 2.950 1.00 0.00 C ATOM 0 H MET A 25 -3.543 5.074 0.162 1.00 0.00 H new ATOM 0 HA MET A 25 -6.295 4.825 -0.354 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.190 5.701 1.704 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.628 7.094 0.802 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.966 7.791 0.424 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.525 6.399 1.330 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.231 9.284 3.858 1.00 0.00 H new ATOM 0 HE2 MET A 25 -8.420 9.304 2.088 1.00 0.00 H new ATOM 0 HE3 MET A 25 -8.884 7.858 3.016 1.00 0.00 H new ATOM 400 N GLU A 26 -4.733 7.178 -2.016 1.00 0.00 N ATOM 401 CA GLU A 26 -4.838 8.094 -3.121 1.00 0.00 C ATOM 402 C GLU A 26 -4.813 7.335 -4.457 1.00 0.00 C ATOM 403 O GLU A 26 -5.636 7.581 -5.346 1.00 0.00 O ATOM 404 CB GLU A 26 -3.680 9.102 -3.064 1.00 0.00 C ATOM 405 CG GLU A 26 -3.787 10.227 -4.072 1.00 0.00 C ATOM 406 CD GLU A 26 -5.009 11.069 -3.835 1.00 0.00 C ATOM 407 OE1 GLU A 26 -6.098 10.679 -4.260 1.00 0.00 O ATOM 408 OE2 GLU A 26 -4.895 12.135 -3.209 1.00 0.00 O ATOM 0 H GLU A 26 -3.804 7.131 -1.597 1.00 0.00 H new ATOM 0 HA GLU A 26 -5.786 8.627 -3.049 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.634 9.530 -2.062 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.742 8.571 -3.227 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.897 10.853 -4.015 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.821 9.812 -5.079 1.00 0.00 H new ATOM 415 N LYS A 27 -3.885 6.399 -4.564 1.00 0.00 N ATOM 416 CA LYS A 27 -3.628 5.634 -5.780 1.00 0.00 C ATOM 417 C LYS A 27 -4.872 4.886 -6.261 1.00 0.00 C ATOM 418 O LYS A 27 -5.332 5.094 -7.395 1.00 0.00 O ATOM 419 CB LYS A 27 -2.476 4.632 -5.542 1.00 0.00 C ATOM 420 CG LYS A 27 -1.962 3.930 -6.793 1.00 0.00 C ATOM 421 CD LYS A 27 -1.244 4.897 -7.720 1.00 0.00 C ATOM 422 CE LYS A 27 -0.757 4.213 -8.992 1.00 0.00 C ATOM 423 NZ LYS A 27 -1.867 3.721 -9.840 1.00 0.00 N ATOM 0 H LYS A 27 -3.272 6.141 -3.790 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.346 6.343 -6.558 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.646 5.161 -5.074 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.813 3.876 -4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.283 3.126 -6.507 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.797 3.469 -7.322 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.916 5.714 -7.982 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.395 5.338 -7.197 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.150 4.913 -9.566 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.112 3.376 -8.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.490 3.404 -10.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.340 2.925 -9.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.552 4.488 -9.994 1.00 0.00 H new ATOM 437 N GLU A 28 -5.428 4.033 -5.414 1.00 0.00 N ATOM 438 CA GLU A 28 -6.563 3.212 -5.832 1.00 0.00 C ATOM 439 C GLU A 28 -7.642 3.126 -4.783 1.00 0.00 C ATOM 440 O GLU A 28 -8.525 2.279 -4.883 1.00 0.00 O ATOM 441 CB GLU A 28 -6.106 1.804 -6.204 1.00 0.00 C ATOM 442 CG GLU A 28 -5.266 1.739 -7.456 1.00 0.00 C ATOM 443 CD GLU A 28 -5.019 0.344 -7.946 1.00 0.00 C ATOM 444 OE1 GLU A 28 -5.782 -0.127 -8.814 1.00 0.00 O ATOM 445 OE2 GLU A 28 -4.034 -0.296 -7.507 1.00 0.00 O ATOM 0 H GLU A 28 -5.123 3.890 -4.451 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.989 3.706 -6.705 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.535 1.388 -5.374 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.984 1.172 -6.335 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.759 2.309 -8.243 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.308 2.222 -7.265 1.00 0.00 H new ATOM 452 N ASP A 29 -7.603 4.028 -3.821 1.00 0.00 N ATOM 453 CA ASP A 29 -8.542 4.027 -2.689 1.00 0.00 C ATOM 454 C ASP A 29 -8.485 2.693 -1.958 1.00 0.00 C ATOM 455 O ASP A 29 -9.347 1.817 -2.106 1.00 0.00 O ATOM 456 CB ASP A 29 -9.991 4.408 -3.098 1.00 0.00 C ATOM 457 CG ASP A 29 -10.954 4.449 -1.921 1.00 0.00 C ATOM 458 OD1 ASP A 29 -10.925 5.421 -1.137 1.00 0.00 O ATOM 459 OD2 ASP A 29 -11.772 3.511 -1.752 1.00 0.00 O ATOM 0 H ASP A 29 -6.923 4.788 -3.792 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.222 4.810 -2.002 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.980 5.383 -3.584 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.355 3.690 -3.832 1.00 0.00 H new ATOM 464 N ALA A 30 -7.405 2.502 -1.268 1.00 0.00 N ATOM 465 CA ALA A 30 -7.182 1.301 -0.523 1.00 0.00 C ATOM 466 C ALA A 30 -7.519 1.552 0.912 1.00 0.00 C ATOM 467 O ALA A 30 -7.507 2.709 1.353 1.00 0.00 O ATOM 468 CB ALA A 30 -5.740 0.869 -0.664 1.00 0.00 C ATOM 0 H ALA A 30 -6.646 3.180 -1.205 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.816 0.502 -0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.577 -0.046 -0.094 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.516 0.687 -1.715 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.086 1.654 -0.284 1.00 0.00 H new ATOM 474 N LYS A 31 -7.806 0.505 1.651 1.00 0.00 N ATOM 475 CA LYS A 31 -8.175 0.689 3.047 1.00 0.00 C ATOM 476 C LYS A 31 -6.969 1.037 3.868 1.00 0.00 C ATOM 477 O LYS A 31 -7.045 1.856 4.777 1.00 0.00 O ATOM 478 CB LYS A 31 -8.925 -0.507 3.641 1.00 0.00 C ATOM 479 CG LYS A 31 -10.294 -0.732 3.029 1.00 0.00 C ATOM 480 CD LYS A 31 -11.108 -1.734 3.829 1.00 0.00 C ATOM 481 CE LYS A 31 -12.506 -1.916 3.248 1.00 0.00 C ATOM 482 NZ LYS A 31 -13.318 -0.672 3.255 1.00 0.00 N ATOM 0 H LYS A 31 -7.794 -0.462 1.326 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.876 1.523 3.076 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.324 -1.406 3.505 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.037 -0.358 4.715 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.830 0.215 2.979 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.181 -1.089 2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.592 -2.694 3.843 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.184 -1.398 4.863 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.421 -2.279 2.224 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -13.029 -2.685 3.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.306 -0.901 3.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -13.275 -0.234 4.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.943 -0.008 2.548 1.00 0.00 H new ATOM 496 N TYR A 32 -5.853 0.440 3.522 1.00 0.00 N ATOM 497 CA TYR A 32 -4.605 0.714 4.176 1.00 0.00 C ATOM 498 C TYR A 32 -3.456 0.268 3.304 1.00 0.00 C ATOM 499 O TYR A 32 -3.654 -0.460 2.311 1.00 0.00 O ATOM 500 CB TYR A 32 -4.517 0.056 5.585 1.00 0.00 C ATOM 501 CG TYR A 32 -4.590 -1.469 5.626 1.00 0.00 C ATOM 502 CD1 TYR A 32 -3.432 -2.238 5.709 1.00 0.00 C ATOM 503 CD2 TYR A 32 -5.812 -2.132 5.604 1.00 0.00 C ATOM 504 CE1 TYR A 32 -3.491 -3.614 5.766 1.00 0.00 C ATOM 505 CE2 TYR A 32 -5.877 -3.512 5.659 1.00 0.00 C ATOM 506 CZ TYR A 32 -4.715 -4.246 5.741 1.00 0.00 C ATOM 507 OH TYR A 32 -4.777 -5.614 5.798 1.00 0.00 O ATOM 0 H TYR A 32 -5.790 -0.252 2.775 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.543 1.792 4.328 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.581 0.366 6.049 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.325 0.454 6.199 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.470 -1.747 5.729 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.726 -1.559 5.543 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.582 -4.194 5.830 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.834 -4.012 5.638 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.454 -5.992 4.953 1.00 0.00 H new ATOM 517 N GLY A 33 -2.289 0.721 3.647 1.00 0.00 N ATOM 518 CA GLY A 33 -1.095 0.332 2.978 1.00 0.00 C ATOM 519 C GLY A 33 -0.150 -0.229 3.985 1.00 0.00 C ATOM 520 O GLY A 33 0.123 0.412 5.008 1.00 0.00 O ATOM 0 H GLY A 33 -2.142 1.381 4.411 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.315 -0.410 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.647 1.188 2.474 1.00 0.00 H new ATOM 524 N SER A 34 0.307 -1.405 3.744 1.00 0.00 N ATOM 525 CA SER A 34 1.166 -2.083 4.655 1.00 0.00 C ATOM 526 C SER A 34 2.583 -2.023 4.138 1.00 0.00 C ATOM 527 O SER A 34 2.817 -2.086 2.926 1.00 0.00 O ATOM 528 CB SER A 34 0.696 -3.538 4.817 1.00 0.00 C ATOM 529 OG SER A 34 1.512 -4.279 5.714 1.00 0.00 O ATOM 0 H SER A 34 0.094 -1.933 2.898 1.00 0.00 H new ATOM 0 HA SER A 34 1.133 -1.603 5.633 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.333 -3.546 5.177 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.697 -4.027 3.843 1.00 0.00 H new ATOM 0 HG SER A 34 1.172 -5.195 5.784 1.00 0.00 H new ATOM 535 N CYS A 35 3.517 -1.888 5.031 1.00 0.00 N ATOM 536 CA CYS A 35 4.885 -1.839 4.648 1.00 0.00 C ATOM 537 C CYS A 35 5.492 -3.195 4.937 1.00 0.00 C ATOM 538 O CYS A 35 5.725 -3.556 6.094 1.00 0.00 O ATOM 539 CB CYS A 35 5.630 -0.723 5.387 1.00 0.00 C ATOM 540 SG CYS A 35 7.305 -0.402 4.746 1.00 0.00 S ATOM 0 H CYS A 35 3.349 -1.810 6.034 1.00 0.00 H new ATOM 0 HA CYS A 35 4.970 -1.611 3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.045 0.195 5.323 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.700 -0.984 6.443 1.00 0.00 H new ATOM 545 N SER A 36 5.680 -3.961 3.904 1.00 0.00 N ATOM 546 CA SER A 36 6.196 -5.290 4.021 1.00 0.00 C ATOM 547 C SER A 36 7.637 -5.311 3.559 1.00 0.00 C ATOM 548 O SER A 36 7.919 -5.077 2.374 1.00 0.00 O ATOM 549 CB SER A 36 5.334 -6.262 3.193 1.00 0.00 C ATOM 550 OG SER A 36 5.808 -7.607 3.250 1.00 0.00 O ATOM 0 H SER A 36 5.477 -3.676 2.946 1.00 0.00 H new ATOM 0 HA SER A 36 6.160 -5.610 5.062 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.306 -6.228 3.555 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.317 -5.931 2.155 1.00 0.00 H new ATOM 0 HG SER A 36 5.226 -8.182 2.710 1.00 0.00 H new ATOM 556 N HIS A 37 8.545 -5.499 4.519 1.00 0.00 N ATOM 557 CA HIS A 37 9.988 -5.629 4.273 1.00 0.00 C ATOM 558 C HIS A 37 10.570 -4.422 3.557 1.00 0.00 C ATOM 559 O HIS A 37 11.600 -4.521 2.885 1.00 0.00 O ATOM 560 CB HIS A 37 10.316 -6.927 3.511 1.00 0.00 C ATOM 561 CG HIS A 37 10.124 -8.180 4.315 1.00 0.00 C ATOM 562 ND1 HIS A 37 11.163 -8.951 4.791 1.00 0.00 N ATOM 563 CD2 HIS A 37 8.987 -8.799 4.717 1.00 0.00 C ATOM 564 CE1 HIS A 37 10.647 -9.989 5.451 1.00 0.00 C ATOM 565 NE2 HIS A 37 9.322 -9.946 5.440 1.00 0.00 N ATOM 0 H HIS A 37 8.297 -5.567 5.506 1.00 0.00 H new ATOM 0 HA HIS A 37 10.462 -5.678 5.253 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.689 -6.981 2.621 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.350 -6.883 3.170 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.983 -8.459 4.511 1.00 0.00 H new ATOM 0 HE1 HIS A 37 11.231 -10.761 5.930 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.681 -10.612 5.870 1.00 0.00 H new ATOM 573 N GLY A 38 9.950 -3.283 3.738 1.00 0.00 N ATOM 574 CA GLY A 38 10.434 -2.091 3.114 1.00 0.00 C ATOM 575 C GLY A 38 9.759 -1.794 1.797 1.00 0.00 C ATOM 576 O GLY A 38 10.290 -1.022 0.992 1.00 0.00 O ATOM 0 H GLY A 38 9.114 -3.162 4.310 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.285 -1.249 3.790 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.508 -2.184 2.952 1.00 0.00 H new ATOM 580 N ASP A 39 8.622 -2.409 1.548 1.00 0.00 N ATOM 581 CA ASP A 39 7.845 -2.114 0.347 1.00 0.00 C ATOM 582 C ASP A 39 6.423 -1.815 0.677 1.00 0.00 C ATOM 583 O ASP A 39 5.871 -2.360 1.640 1.00 0.00 O ATOM 584 CB ASP A 39 7.903 -3.223 -0.698 1.00 0.00 C ATOM 585 CG ASP A 39 9.210 -3.262 -1.434 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.373 -2.504 -2.422 1.00 0.00 O ATOM 587 OD2 ASP A 39 10.110 -4.030 -1.049 1.00 0.00 O ATOM 0 H ASP A 39 8.210 -3.117 2.156 1.00 0.00 H new ATOM 0 HA ASP A 39 8.311 -1.230 -0.088 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.737 -4.184 -0.211 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.093 -3.084 -1.414 1.00 0.00 H new ATOM 592 N CYS A 40 5.829 -0.977 -0.123 1.00 0.00 N ATOM 593 CA CYS A 40 4.470 -0.548 0.068 1.00 0.00 C ATOM 594 C CYS A 40 3.523 -1.516 -0.632 1.00 0.00 C ATOM 595 O CYS A 40 3.682 -1.804 -1.823 1.00 0.00 O ATOM 596 CB CYS A 40 4.296 0.875 -0.485 1.00 0.00 C ATOM 597 SG CYS A 40 2.654 1.610 -0.205 1.00 0.00 S ATOM 0 H CYS A 40 6.281 -0.565 -0.940 1.00 0.00 H new ATOM 0 HA CYS A 40 4.234 -0.540 1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 40 5.049 1.520 -0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.493 0.859 -1.557 1.00 0.00 H new ATOM 602 N TYR A 41 2.599 -2.057 0.122 1.00 0.00 N ATOM 603 CA TYR A 41 1.599 -2.971 -0.381 1.00 0.00 C ATOM 604 C TYR A 41 0.218 -2.413 -0.077 1.00 0.00 C ATOM 605 O TYR A 41 -0.111 -2.147 1.089 1.00 0.00 O ATOM 606 CB TYR A 41 1.753 -4.357 0.263 1.00 0.00 C ATOM 607 CG TYR A 41 2.958 -5.170 -0.187 1.00 0.00 C ATOM 608 CD1 TYR A 41 2.789 -6.276 -1.006 1.00 0.00 C ATOM 609 CD2 TYR A 41 4.253 -4.856 0.215 1.00 0.00 C ATOM 610 CE1 TYR A 41 3.863 -7.038 -1.400 1.00 0.00 C ATOM 611 CE2 TYR A 41 5.321 -5.615 -0.183 1.00 0.00 C ATOM 612 CZ TYR A 41 5.126 -6.699 -0.981 1.00 0.00 C ATOM 613 OH TYR A 41 6.199 -7.455 -1.367 1.00 0.00 O ATOM 0 H TYR A 41 2.518 -1.872 1.122 1.00 0.00 H new ATOM 0 HA TYR A 41 1.728 -3.079 -1.458 1.00 0.00 H new ATOM 0 HB2 TYR A 41 1.809 -4.230 1.344 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.852 -4.934 0.056 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.797 -6.543 -1.340 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.418 -3.999 0.852 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.714 -7.898 -2.036 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.319 -5.353 0.137 1.00 0.00 H new ATOM 0 HH TYR A 41 7.019 -7.078 -0.985 1.00 0.00 H new ATOM 623 N CYS A 42 -0.575 -2.248 -1.099 1.00 0.00 N ATOM 624 CA CYS A 42 -1.897 -1.653 -0.971 1.00 0.00 C ATOM 625 C CYS A 42 -2.952 -2.718 -0.728 1.00 0.00 C ATOM 626 O CYS A 42 -3.057 -3.672 -1.492 1.00 0.00 O ATOM 627 CB CYS A 42 -2.212 -0.870 -2.236 1.00 0.00 C ATOM 628 SG CYS A 42 -0.988 0.421 -2.597 1.00 0.00 S ATOM 0 H CYS A 42 -0.332 -2.520 -2.052 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.904 -0.981 -0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.264 -1.559 -3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.196 -0.412 -2.137 1.00 0.00 H new ATOM 633 N TYR A 43 -3.726 -2.571 0.336 1.00 0.00 N ATOM 634 CA TYR A 43 -4.728 -3.565 0.674 1.00 0.00 C ATOM 635 C TYR A 43 -6.141 -3.116 0.371 1.00 0.00 C ATOM 636 O TYR A 43 -6.614 -2.052 0.840 1.00 0.00 O ATOM 637 CB TYR A 43 -4.576 -4.058 2.115 1.00 0.00 C ATOM 638 CG TYR A 43 -3.371 -4.956 2.302 1.00 0.00 C ATOM 639 CD1 TYR A 43 -3.518 -6.311 2.565 1.00 0.00 C ATOM 640 CD2 TYR A 43 -2.091 -4.461 2.171 1.00 0.00 C ATOM 641 CE1 TYR A 43 -2.421 -7.134 2.689 1.00 0.00 C ATOM 642 CE2 TYR A 43 -0.999 -5.267 2.297 1.00 0.00 C ATOM 643 CZ TYR A 43 -1.164 -6.605 2.554 1.00 0.00 C ATOM 644 OH TYR A 43 -0.073 -7.416 2.658 1.00 0.00 O ATOM 0 H TYR A 43 -3.679 -1.778 0.976 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.542 -4.416 0.018 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.491 -3.199 2.781 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.476 -4.599 2.406 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -4.509 -6.727 2.674 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.950 -3.410 1.964 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.550 -8.187 2.891 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -0.006 -4.854 2.195 1.00 0.00 H new ATOM 0 HH TYR A 43 0.742 -6.885 2.537 1.00 0.00 H new ATOM 654 N TYR A 44 -6.796 -3.918 -0.424 1.00 0.00 N ATOM 655 CA TYR A 44 -8.155 -3.692 -0.838 1.00 0.00 C ATOM 656 C TYR A 44 -8.969 -4.853 -0.342 1.00 0.00 C ATOM 657 O TYR A 44 -8.547 -5.988 -0.458 1.00 0.00 O ATOM 658 CB TYR A 44 -8.246 -3.662 -2.374 1.00 0.00 C ATOM 659 CG TYR A 44 -7.225 -2.773 -3.032 1.00 0.00 C ATOM 660 CD1 TYR A 44 -7.375 -1.405 -3.043 1.00 0.00 C ATOM 661 CD2 TYR A 44 -6.093 -3.314 -3.628 1.00 0.00 C ATOM 662 CE1 TYR A 44 -6.430 -0.595 -3.622 1.00 0.00 C ATOM 663 CE2 TYR A 44 -5.148 -2.511 -4.216 1.00 0.00 C ATOM 664 CZ TYR A 44 -5.314 -1.156 -4.210 1.00 0.00 C ATOM 665 OH TYR A 44 -4.358 -0.351 -4.781 1.00 0.00 O ATOM 0 H TYR A 44 -6.389 -4.769 -0.812 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.514 -2.742 -0.441 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -8.128 -4.677 -2.754 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.243 -3.328 -2.662 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.249 -0.962 -2.589 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.954 -4.385 -3.629 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.559 0.477 -3.618 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.277 -2.949 -4.681 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.337 -0.504 -5.749 1.00 0.00 H new ATOM 675 N HIS A 45 -10.094 -4.598 0.214 1.00 0.00 N ATOM 676 CA HIS A 45 -10.936 -5.668 0.672 1.00 0.00 C ATOM 677 C HIS A 45 -11.755 -6.154 -0.510 1.00 0.00 C ATOM 678 O HIS A 45 -12.535 -5.391 -1.082 1.00 0.00 O ATOM 679 CB HIS A 45 -11.831 -5.191 1.830 1.00 0.00 C ATOM 680 CG HIS A 45 -12.695 -6.257 2.454 1.00 0.00 C ATOM 681 ND1 HIS A 45 -13.961 -6.025 2.946 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.439 -7.565 2.699 1.00 0.00 C ATOM 683 CE1 HIS A 45 -14.424 -7.167 3.465 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.536 -8.137 3.339 1.00 0.00 N ATOM 0 H HIS A 45 -10.465 -3.660 0.369 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.336 -6.492 1.059 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.197 -4.760 2.605 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.475 -4.391 1.465 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.528 -8.083 2.439 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -15.394 -7.281 3.926 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.634 -9.105 3.647 1.00 0.00 H new ATOM 692 N CYS A 46 -11.515 -7.375 -0.922 1.00 0.00 N ATOM 693 CA CYS A 46 -12.234 -7.938 -2.031 1.00 0.00 C ATOM 694 C CYS A 46 -13.634 -8.356 -1.593 1.00 0.00 C ATOM 695 O CYS A 46 -13.795 -9.486 -1.082 1.00 0.00 O ATOM 696 CB CYS A 46 -11.480 -9.127 -2.627 1.00 0.00 C ATOM 697 SG CYS A 46 -9.852 -8.700 -3.324 1.00 0.00 S ATOM 698 OXT CYS A 46 -14.587 -7.555 -1.730 1.00 0.00 O ATOM 0 H CYS A 46 -10.824 -7.997 -0.502 1.00 0.00 H new ATOM 0 HA CYS A 46 -12.322 -7.175 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.345 -9.883 -1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -12.092 -9.577 -3.409 1.00 0.00 H new