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= -0.0183 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.0219 X(o=-0.04,f=0) USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.0601 X(o=0.12,f=-0.035) USER MOD Set 2.2: A 34 SER OG : rot -77:sc= 0.0619 USER MOD Set 3.1: A 18 LYS NZ :NH3+ -163:sc= 0.941 (180deg=-0.178) USER MOD Set 3.2: A 21 ASN : amide:sc= -0.22 K(o=0.45,f=-2.8!) USER MOD Set 3.3: A 22 HIS : no HE2:sc= -0.269 K(o=0.45,f=-9.7!) USER MOD Set 4.1: A 7 HIS : no HD1:sc= -0.0274 X(o=-0.027,f=-0.015) USER MOD Set 4.2: A 41 TYR OH : rot 180:sc= 0 USER MOD Set 5.1: A 6 LYS NZ :NH3+ -151:sc= 0.642 (180deg=0.221) USER MOD Set 5.2: A 44 TYR OH : rot 130:sc= 0.679 USER MOD Single : A 2 LYS NZ :NH3+ -165:sc= -0.0433 (180deg=-0.331) USER MOD Single : A 3 HIS : no HD1:sc= -0.0621 X(o=-0.062,f=0) USER MOD Single : A 8 SER OG : rot -145:sc= 0.522 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -166:sc= 0.384 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -169:sc= -0.0447 (180deg=-0.224) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.0147 (180deg=-0.212) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -139:sc=-0.00766 (180deg=-0.184) USER MOD Single : A 31 LYS NZ :NH3+ 170:sc= -0.0291 (180deg=-0.135) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -11.980 -9.795 3.913 1.00 0.00 N ATOM 12 CA LYS A 2 -10.609 -10.074 4.264 1.00 0.00 C ATOM 13 C LYS A 2 -9.736 -9.048 3.578 1.00 0.00 C ATOM 14 O LYS A 2 -10.122 -8.519 2.527 1.00 0.00 O ATOM 15 CB LYS A 2 -10.241 -11.490 3.769 1.00 0.00 C ATOM 16 CG LYS A 2 -8.798 -11.924 3.992 1.00 0.00 C ATOM 17 CD LYS A 2 -8.450 -12.054 5.463 1.00 0.00 C ATOM 18 CE LYS A 2 -7.001 -12.469 5.641 1.00 0.00 C ATOM 19 NZ LYS A 2 -6.702 -13.760 4.982 1.00 0.00 N ATOM 0 HA LYS A 2 -10.466 -10.027 5.344 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.895 -12.207 4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.455 -11.547 2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.629 -12.880 3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.129 -11.201 3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.625 -11.104 5.968 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.104 -12.789 5.932 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.351 -11.696 5.232 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.775 -12.546 6.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.795 -14.127 5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.458 -14.442 5.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.643 -13.619 3.953 1.00 0.00 H new ATOM 33 N HIS A 3 -8.588 -8.753 4.155 1.00 0.00 N ATOM 34 CA HIS A 3 -7.667 -7.861 3.519 1.00 0.00 C ATOM 35 C HIS A 3 -7.102 -8.521 2.298 1.00 0.00 C ATOM 36 O HIS A 3 -6.605 -9.649 2.341 1.00 0.00 O ATOM 37 CB HIS A 3 -6.542 -7.372 4.449 1.00 0.00 C ATOM 38 CG HIS A 3 -5.662 -8.434 5.090 1.00 0.00 C ATOM 39 ND1 HIS A 3 -5.840 -8.910 6.365 1.00 0.00 N ATOM 40 CD2 HIS A 3 -4.558 -9.064 4.613 1.00 0.00 C ATOM 41 CE1 HIS A 3 -4.868 -9.785 6.625 1.00 0.00 C ATOM 42 NE2 HIS A 3 -4.059 -9.916 5.588 1.00 0.00 N ATOM 0 H HIS A 3 -8.281 -9.120 5.056 1.00 0.00 H new ATOM 0 HA HIS A 3 -8.224 -6.967 3.239 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -5.900 -6.700 3.879 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -6.994 -6.782 5.246 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -4.135 -8.924 3.629 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.757 -10.316 7.559 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.239 -10.518 5.519 1.00 0.00 H new ATOM 50 N CYS A 4 -7.209 -7.846 1.239 1.00 0.00 N ATOM 51 CA CYS A 4 -6.813 -8.343 -0.012 1.00 0.00 C ATOM 52 C CYS A 4 -5.484 -7.721 -0.348 1.00 0.00 C ATOM 53 O CYS A 4 -5.406 -6.521 -0.642 1.00 0.00 O ATOM 54 CB CYS A 4 -7.873 -7.960 -1.019 1.00 0.00 C ATOM 55 SG CYS A 4 -7.978 -8.962 -2.516 1.00 0.00 S ATOM 0 H CYS A 4 -7.587 -6.899 1.210 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.706 -9.428 -0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.842 -7.993 -0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.701 -6.925 -1.315 1.00 0.00 H new ATOM 60 N GLY A 5 -4.450 -8.502 -0.238 1.00 0.00 N ATOM 61 CA GLY A 5 -3.130 -8.011 -0.469 1.00 0.00 C ATOM 62 C GLY A 5 -2.748 -8.115 -1.906 1.00 0.00 C ATOM 63 O GLY A 5 -2.896 -9.181 -2.520 1.00 0.00 O ATOM 0 H GLY A 5 -4.500 -9.489 0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.067 -6.971 -0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.421 -8.574 0.138 1.00 0.00 H new ATOM 67 N LYS A 6 -2.311 -7.025 -2.466 1.00 0.00 N ATOM 68 CA LYS A 6 -1.859 -7.029 -3.815 1.00 0.00 C ATOM 69 C LYS A 6 -0.378 -6.772 -3.825 1.00 0.00 C ATOM 70 O LYS A 6 0.104 -5.808 -3.204 1.00 0.00 O ATOM 71 CB LYS A 6 -2.574 -5.971 -4.645 1.00 0.00 C ATOM 72 CG LYS A 6 -2.260 -6.040 -6.139 1.00 0.00 C ATOM 73 CD LYS A 6 -2.872 -4.879 -6.919 1.00 0.00 C ATOM 74 CE LYS A 6 -2.212 -3.551 -6.566 1.00 0.00 C ATOM 75 NZ LYS A 6 -2.776 -2.436 -7.337 1.00 0.00 N ATOM 0 H LYS A 6 -2.260 -6.119 -2.000 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.080 -8.000 -4.258 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.650 -6.078 -4.504 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.301 -4.984 -4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.179 -6.039 -6.280 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.633 -6.981 -6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.768 -5.064 -7.988 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.940 -4.822 -6.708 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.337 -3.356 -5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.140 -3.617 -6.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.052 -1.700 -7.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.087 -2.780 -8.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.589 -2.037 -6.826 1.00 0.00 H new ATOM 89 N HIS A 7 0.330 -7.623 -4.503 1.00 0.00 N ATOM 90 CA HIS A 7 1.757 -7.507 -4.638 1.00 0.00 C ATOM 91 C HIS A 7 2.019 -6.335 -5.574 1.00 0.00 C ATOM 92 O HIS A 7 1.565 -6.338 -6.717 1.00 0.00 O ATOM 93 CB HIS A 7 2.339 -8.818 -5.209 1.00 0.00 C ATOM 94 CG HIS A 7 3.829 -8.958 -5.062 1.00 0.00 C ATOM 95 ND1 HIS A 7 4.440 -10.033 -4.445 1.00 0.00 N ATOM 96 CD2 HIS A 7 4.835 -8.149 -5.471 1.00 0.00 C ATOM 97 CE1 HIS A 7 5.754 -9.852 -4.494 1.00 0.00 C ATOM 98 NE2 HIS A 7 6.052 -8.717 -5.108 1.00 0.00 N ATOM 0 H HIS A 7 -0.068 -8.429 -4.985 1.00 0.00 H new ATOM 0 HA HIS A 7 2.236 -7.334 -3.675 1.00 0.00 H new ATOM 0 HB2 HIS A 7 1.857 -9.660 -4.713 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.084 -8.883 -6.267 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.712 -7.213 -5.995 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.482 -10.538 -4.088 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.983 -8.337 -5.280 1.00 0.00 H new ATOM 106 N SER A 8 2.693 -5.341 -5.086 1.00 0.00 N ATOM 107 CA SER A 8 2.884 -4.142 -5.838 1.00 0.00 C ATOM 108 C SER A 8 4.339 -3.980 -6.284 1.00 0.00 C ATOM 109 O SER A 8 5.250 -4.695 -5.817 1.00 0.00 O ATOM 110 CB SER A 8 2.420 -2.935 -4.990 1.00 0.00 C ATOM 111 OG SER A 8 2.570 -1.701 -5.679 1.00 0.00 O ATOM 0 H SER A 8 3.124 -5.338 -4.161 1.00 0.00 H new ATOM 0 HA SER A 8 2.284 -4.196 -6.747 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.374 -3.069 -4.713 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.993 -2.903 -4.064 1.00 0.00 H new ATOM 0 HG SER A 8 2.814 -0.998 -5.041 1.00 0.00 H new ATOM 117 N LYS A 9 4.534 -3.069 -7.215 1.00 0.00 N ATOM 118 CA LYS A 9 5.833 -2.667 -7.693 1.00 0.00 C ATOM 119 C LYS A 9 6.364 -1.587 -6.741 1.00 0.00 C ATOM 120 O LYS A 9 7.547 -1.234 -6.768 1.00 0.00 O ATOM 121 CB LYS A 9 5.708 -2.133 -9.138 1.00 0.00 C ATOM 122 CG LYS A 9 7.011 -1.676 -9.784 1.00 0.00 C ATOM 123 CD LYS A 9 8.024 -2.796 -9.839 1.00 0.00 C ATOM 124 CE LYS A 9 9.336 -2.324 -10.427 1.00 0.00 C ATOM 125 NZ LYS A 9 10.350 -3.391 -10.422 1.00 0.00 N ATOM 0 H LYS A 9 3.767 -2.575 -7.671 1.00 0.00 H new ATOM 0 HA LYS A 9 6.527 -3.507 -7.712 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.270 -2.914 -9.759 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.010 -1.296 -9.138 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.811 -1.315 -10.793 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.423 -0.838 -9.221 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.193 -3.186 -8.835 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.629 -3.617 -10.438 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.174 -1.980 -11.449 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.704 -1.470 -9.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.235 -3.031 -10.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.523 -3.701 -9.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.010 -4.196 -10.986 1.00 0.00 H new ATOM 139 N SER A 10 5.445 -1.082 -5.905 1.00 0.00 N ATOM 140 CA SER A 10 5.718 -0.117 -4.861 1.00 0.00 C ATOM 141 C SER A 10 5.986 1.289 -5.426 1.00 0.00 C ATOM 142 O SER A 10 6.007 1.507 -6.655 1.00 0.00 O ATOM 143 CB SER A 10 6.868 -0.618 -3.943 1.00 0.00 C ATOM 144 OG SER A 10 7.087 0.237 -2.825 1.00 0.00 O ATOM 0 H SER A 10 4.462 -1.351 -5.949 1.00 0.00 H new ATOM 0 HA SER A 10 4.823 -0.024 -4.247 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.634 -1.622 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.787 -0.692 -4.525 1.00 0.00 H new ATOM 0 HG SER A 10 7.944 0.014 -2.406 1.00 0.00 H new ATOM 150 N TRP A 11 6.133 2.227 -4.533 1.00 0.00 N ATOM 151 CA TRP A 11 6.434 3.586 -4.847 1.00 0.00 C ATOM 152 C TRP A 11 7.927 3.744 -4.739 1.00 0.00 C ATOM 153 O TRP A 11 8.508 3.452 -3.689 1.00 0.00 O ATOM 154 CB TRP A 11 5.708 4.511 -3.856 1.00 0.00 C ATOM 155 CG TRP A 11 6.024 5.974 -4.000 1.00 0.00 C ATOM 156 CD1 TRP A 11 5.822 6.753 -5.094 1.00 0.00 C ATOM 157 CD2 TRP A 11 6.559 6.837 -2.989 1.00 0.00 C ATOM 158 NE1 TRP A 11 6.216 8.045 -4.837 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.667 8.122 -3.550 1.00 0.00 C ATOM 160 CE3 TRP A 11 6.960 6.644 -1.665 1.00 0.00 C ATOM 161 CZ2 TRP A 11 7.156 9.207 -2.833 1.00 0.00 C ATOM 162 CZ3 TRP A 11 7.446 7.725 -0.954 1.00 0.00 C ATOM 163 CH2 TRP A 11 7.537 8.991 -1.541 1.00 0.00 C ATOM 0 H TRP A 11 6.042 2.055 -3.532 1.00 0.00 H new ATOM 0 HA TRP A 11 6.103 3.850 -5.851 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.633 4.374 -3.976 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.958 4.199 -2.842 1.00 0.00 H new ATOM 0 HD1 TRP A 11 5.411 6.407 -6.031 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.178 8.820 -5.499 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.892 5.669 -1.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.232 10.186 -3.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.760 7.590 0.070 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.918 9.817 -0.958 1.00 0.00 H new ATOM 174 N ASN A 12 8.547 4.145 -5.818 1.00 0.00 N ATOM 175 CA ASN A 12 9.981 4.308 -5.851 1.00 0.00 C ATOM 176 C ASN A 12 10.395 5.455 -4.965 1.00 0.00 C ATOM 177 O ASN A 12 10.049 6.617 -5.213 1.00 0.00 O ATOM 178 CB ASN A 12 10.514 4.483 -7.284 1.00 0.00 C ATOM 179 CG ASN A 12 10.321 3.249 -8.149 1.00 0.00 C ATOM 180 OD1 ASN A 12 9.305 3.097 -8.817 1.00 0.00 O ATOM 181 ND2 ASN A 12 11.287 2.359 -8.142 1.00 0.00 N ATOM 0 H ASN A 12 8.077 4.367 -6.696 1.00 0.00 H new ATOM 0 HA ASN A 12 10.429 3.392 -5.466 1.00 0.00 H new ATOM 0 HB2 ASN A 12 10.010 5.329 -7.751 1.00 0.00 H new ATOM 0 HB3 ASN A 12 11.575 4.727 -7.243 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.204 1.512 -8.704 1.00 0.00 H new ATOM 0 HD22 ASN A 12 12.120 2.515 -7.575 1.00 0.00 H new ATOM 188 N GLY A 13 11.085 5.113 -3.921 1.00 0.00 N ATOM 189 CA GLY A 13 11.525 6.047 -2.943 1.00 0.00 C ATOM 190 C GLY A 13 11.758 5.312 -1.659 1.00 0.00 C ATOM 191 O GLY A 13 12.044 4.106 -1.682 1.00 0.00 O ATOM 0 H GLY A 13 11.362 4.151 -3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 13 12.442 6.537 -3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.779 6.829 -2.802 1.00 0.00 H new ATOM 195 N LYS A 14 11.630 5.977 -0.555 1.00 0.00 N ATOM 196 CA LYS A 14 11.790 5.324 0.717 1.00 0.00 C ATOM 197 C LYS A 14 10.418 4.882 1.197 1.00 0.00 C ATOM 198 O LYS A 14 9.452 5.656 1.124 1.00 0.00 O ATOM 199 CB LYS A 14 12.403 6.269 1.739 1.00 0.00 C ATOM 200 CG LYS A 14 12.869 5.585 3.017 1.00 0.00 C ATOM 201 CD LYS A 14 14.131 4.764 2.786 1.00 0.00 C ATOM 202 CE LYS A 14 14.571 4.026 4.042 1.00 0.00 C ATOM 203 NZ LYS A 14 14.731 4.939 5.193 1.00 0.00 N ATOM 0 H LYS A 14 11.415 6.973 -0.502 1.00 0.00 H new ATOM 0 HA LYS A 14 12.456 4.469 0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.251 6.780 1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.670 7.034 1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.058 6.336 3.784 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.077 4.938 3.393 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.954 4.045 1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 14 14.934 5.421 2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.837 3.258 4.287 1.00 0.00 H new ATOM 0 HE3 LYS A 14 15.515 3.515 3.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.206 4.437 5.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.304 5.759 4.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.796 5.264 5.511 1.00 0.00 H new ATOM 217 N CYS A 15 10.322 3.674 1.666 1.00 0.00 N ATOM 218 CA CYS A 15 9.061 3.143 2.128 1.00 0.00 C ATOM 219 C CYS A 15 8.843 3.442 3.616 1.00 0.00 C ATOM 220 O CYS A 15 9.744 3.233 4.450 1.00 0.00 O ATOM 221 CB CYS A 15 8.987 1.633 1.861 1.00 0.00 C ATOM 222 SG CYS A 15 7.410 0.848 2.332 1.00 0.00 S ATOM 0 H CYS A 15 11.107 3.027 1.742 1.00 0.00 H new ATOM 0 HA CYS A 15 8.263 3.635 1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.161 1.457 0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.796 1.143 2.402 1.00 0.00 H new ATOM 227 N PHE A 16 7.686 3.989 3.922 1.00 0.00 N ATOM 228 CA PHE A 16 7.236 4.254 5.274 1.00 0.00 C ATOM 229 C PHE A 16 5.813 3.741 5.356 1.00 0.00 C ATOM 230 O PHE A 16 5.065 3.910 4.400 1.00 0.00 O ATOM 231 CB PHE A 16 7.245 5.759 5.584 1.00 0.00 C ATOM 232 CG PHE A 16 8.595 6.424 5.563 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.064 7.051 4.417 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.383 6.445 6.700 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.287 7.682 4.411 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.611 7.071 6.695 1.00 0.00 C ATOM 237 CZ PHE A 16 11.063 7.691 5.548 1.00 0.00 C ATOM 0 H PHE A 16 7.009 4.271 3.213 1.00 0.00 H new ATOM 0 HA PHE A 16 7.897 3.768 5.992 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.601 6.263 4.863 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.801 5.911 6.568 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.463 7.044 3.520 1.00 0.00 H new ATOM 0 HD2 PHE A 16 9.032 5.965 7.602 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.638 8.170 3.514 1.00 0.00 H new ATOM 0 HE2 PHE A 16 11.219 7.076 7.588 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.025 8.183 5.542 1.00 0.00 H new ATOM 247 N HIS A 17 5.437 3.146 6.471 1.00 0.00 N ATOM 248 CA HIS A 17 4.124 2.496 6.614 1.00 0.00 C ATOM 249 C HIS A 17 2.962 3.476 6.399 1.00 0.00 C ATOM 250 O HIS A 17 2.096 3.243 5.550 1.00 0.00 O ATOM 251 CB HIS A 17 3.983 1.839 7.994 1.00 0.00 C ATOM 252 CG HIS A 17 2.878 0.813 8.066 1.00 0.00 C ATOM 253 ND1 HIS A 17 1.550 1.097 8.338 1.00 0.00 N ATOM 254 CD2 HIS A 17 2.937 -0.525 7.870 1.00 0.00 C ATOM 255 CE1 HIS A 17 0.866 -0.047 8.296 1.00 0.00 C ATOM 256 NE2 HIS A 17 1.664 -1.072 8.011 1.00 0.00 N ATOM 0 H HIS A 17 6.020 3.093 7.306 1.00 0.00 H new ATOM 0 HA HIS A 17 4.073 1.732 5.838 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.927 1.363 8.258 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.797 2.613 8.738 1.00 0.00 H new ATOM 0 HD1 HIS A 17 1.163 2.020 8.536 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.833 -1.082 7.640 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -0.197 -0.130 8.471 1.00 0.00 H new ATOM 264 N LYS A 18 2.971 4.567 7.138 1.00 0.00 N ATOM 265 CA LYS A 18 1.889 5.542 7.097 1.00 0.00 C ATOM 266 C LYS A 18 1.801 6.200 5.718 1.00 0.00 C ATOM 267 O LYS A 18 0.710 6.377 5.161 1.00 0.00 O ATOM 268 CB LYS A 18 2.080 6.600 8.188 1.00 0.00 C ATOM 269 CG LYS A 18 0.877 7.502 8.377 1.00 0.00 C ATOM 270 CD LYS A 18 1.127 8.568 9.427 1.00 0.00 C ATOM 271 CE LYS A 18 -0.120 9.409 9.677 1.00 0.00 C ATOM 272 NZ LYS A 18 -0.622 10.062 8.449 1.00 0.00 N ATOM 0 H LYS A 18 3.724 4.806 7.783 1.00 0.00 H new ATOM 0 HA LYS A 18 0.951 5.019 7.283 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.301 6.101 9.131 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.947 7.212 7.941 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.628 7.978 7.429 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.015 6.901 8.668 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.442 8.097 10.358 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.944 9.214 9.104 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.903 8.776 10.093 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.104 10.171 10.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.273 10.831 8.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.178 10.451 7.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.125 9.364 7.865 1.00 0.00 H new ATOM 286 N LYS A 19 2.953 6.526 5.150 1.00 0.00 N ATOM 287 CA LYS A 19 3.005 7.125 3.818 1.00 0.00 C ATOM 288 C LYS A 19 2.544 6.141 2.763 1.00 0.00 C ATOM 289 O LYS A 19 1.909 6.525 1.779 1.00 0.00 O ATOM 290 CB LYS A 19 4.404 7.622 3.483 1.00 0.00 C ATOM 291 CG LYS A 19 4.836 8.843 4.261 1.00 0.00 C ATOM 292 CD LYS A 19 6.266 9.212 3.928 1.00 0.00 C ATOM 293 CE LYS A 19 6.663 10.539 4.543 1.00 0.00 C ATOM 294 NZ LYS A 19 5.947 11.668 3.926 1.00 0.00 N ATOM 0 H LYS A 19 3.864 6.387 5.587 1.00 0.00 H new ATOM 0 HA LYS A 19 2.329 7.980 3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.116 6.818 3.668 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.450 7.850 2.418 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.176 9.679 4.030 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.744 8.650 5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.936 8.430 4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.386 9.263 2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.456 10.519 5.613 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.737 10.685 4.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.417 12.559 4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.953 11.559 2.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.964 11.684 4.267 1.00 0.00 H new ATOM 308 N CYS A 20 2.856 4.884 2.983 1.00 0.00 N ATOM 309 CA CYS A 20 2.471 3.809 2.098 1.00 0.00 C ATOM 310 C CYS A 20 0.951 3.682 2.105 1.00 0.00 C ATOM 311 O CYS A 20 0.314 3.504 1.058 1.00 0.00 O ATOM 312 CB CYS A 20 3.111 2.516 2.583 1.00 0.00 C ATOM 313 SG CYS A 20 3.042 1.174 1.408 1.00 0.00 S ATOM 0 H CYS A 20 3.392 4.576 3.794 1.00 0.00 H new ATOM 0 HA CYS A 20 2.807 4.014 1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.154 2.712 2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.617 2.203 3.503 1.00 0.00 H new ATOM 318 N ASN A 21 0.381 3.813 3.298 1.00 0.00 N ATOM 319 CA ASN A 21 -1.057 3.813 3.500 1.00 0.00 C ATOM 320 C ASN A 21 -1.727 4.881 2.659 1.00 0.00 C ATOM 321 O ASN A 21 -2.626 4.578 1.860 1.00 0.00 O ATOM 322 CB ASN A 21 -1.384 4.002 4.994 1.00 0.00 C ATOM 323 CG ASN A 21 -2.837 4.364 5.258 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.698 3.497 5.344 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.106 5.632 5.459 1.00 0.00 N ATOM 0 H ASN A 21 0.914 3.923 4.160 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.449 2.848 3.179 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.144 3.083 5.529 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.744 4.784 5.401 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.055 5.921 5.695 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.366 6.329 5.380 1.00 0.00 H new ATOM 332 N HIS A 22 -1.257 6.112 2.799 1.00 0.00 N ATOM 333 CA HIS A 22 -1.823 7.228 2.053 1.00 0.00 C ATOM 334 C HIS A 22 -1.595 7.072 0.571 1.00 0.00 C ATOM 335 O HIS A 22 -2.480 7.378 -0.219 1.00 0.00 O ATOM 336 CB HIS A 22 -1.295 8.579 2.534 1.00 0.00 C ATOM 337 CG HIS A 22 -1.768 8.971 3.898 1.00 0.00 C ATOM 338 ND1 HIS A 22 -2.904 9.710 4.132 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.233 8.723 5.110 1.00 0.00 C ATOM 340 CE1 HIS A 22 -3.023 9.886 5.446 1.00 0.00 C ATOM 341 NE2 HIS A 22 -2.028 9.304 6.088 1.00 0.00 N ATOM 0 H HIS A 22 -0.488 6.364 3.420 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.896 7.210 2.242 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.205 8.552 2.533 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.595 9.348 1.822 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -3.545 10.062 3.421 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.329 8.161 5.291 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.825 10.431 5.922 1.00 0.00 H new ATOM 349 N TRP A 23 -0.419 6.566 0.197 1.00 0.00 N ATOM 350 CA TRP A 23 -0.094 6.344 -1.200 1.00 0.00 C ATOM 351 C TRP A 23 -1.085 5.389 -1.822 1.00 0.00 C ATOM 352 O TRP A 23 -1.799 5.764 -2.722 1.00 0.00 O ATOM 353 CB TRP A 23 1.346 5.829 -1.395 1.00 0.00 C ATOM 354 CG TRP A 23 1.675 5.558 -2.843 1.00 0.00 C ATOM 355 CD1 TRP A 23 1.726 4.338 -3.461 1.00 0.00 C ATOM 356 CD2 TRP A 23 1.960 6.530 -3.855 1.00 0.00 C ATOM 357 NE1 TRP A 23 2.025 4.499 -4.793 1.00 0.00 N ATOM 358 CE2 TRP A 23 2.177 5.831 -5.058 1.00 0.00 C ATOM 359 CE3 TRP A 23 2.056 7.923 -3.860 1.00 0.00 C ATOM 360 CZ2 TRP A 23 2.480 6.477 -6.248 1.00 0.00 C ATOM 361 CZ3 TRP A 23 2.358 8.564 -5.044 1.00 0.00 C ATOM 362 CH2 TRP A 23 2.567 7.841 -6.223 1.00 0.00 C ATOM 0 H TRP A 23 0.321 6.304 0.848 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.158 7.309 -1.703 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.047 6.563 -0.998 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.482 4.914 -0.818 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.556 3.389 -2.974 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.118 3.745 -5.474 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.897 8.488 -2.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.641 5.922 -7.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.434 9.641 -5.061 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.802 8.372 -7.134 1.00 0.00 H new ATOM 373 N CYS A 24 -1.169 4.182 -1.293 1.00 0.00 N ATOM 374 CA CYS A 24 -2.076 3.177 -1.830 1.00 0.00 C ATOM 375 C CYS A 24 -3.529 3.658 -1.830 1.00 0.00 C ATOM 376 O CYS A 24 -4.269 3.444 -2.810 1.00 0.00 O ATOM 377 CB CYS A 24 -1.948 1.857 -1.068 1.00 0.00 C ATOM 378 SG CYS A 24 -0.355 1.004 -1.290 1.00 0.00 S ATOM 0 H CYS A 24 -0.621 3.871 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.786 3.008 -2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.097 2.050 -0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.749 1.190 -1.386 1.00 0.00 H new ATOM 383 N MET A 25 -3.926 4.342 -0.763 1.00 0.00 N ATOM 384 CA MET A 25 -5.292 4.816 -0.628 1.00 0.00 C ATOM 385 C MET A 25 -5.622 5.909 -1.652 1.00 0.00 C ATOM 386 O MET A 25 -6.668 5.867 -2.283 1.00 0.00 O ATOM 387 CB MET A 25 -5.560 5.294 0.800 1.00 0.00 C ATOM 388 CG MET A 25 -7.007 5.661 1.066 1.00 0.00 C ATOM 389 SD MET A 25 -7.308 6.052 2.797 1.00 0.00 S ATOM 390 CE MET A 25 -9.076 6.333 2.757 1.00 0.00 C ATOM 0 H MET A 25 -3.318 4.579 0.021 1.00 0.00 H new ATOM 0 HA MET A 25 -5.954 3.975 -0.836 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.261 4.511 1.497 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.932 6.161 1.006 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.281 6.517 0.450 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.650 4.834 0.766 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.427 6.588 3.757 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.299 7.153 2.074 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.580 5.429 2.415 1.00 0.00 H new ATOM 400 N GLU A 26 -4.721 6.844 -1.840 1.00 0.00 N ATOM 401 CA GLU A 26 -4.931 7.959 -2.764 1.00 0.00 C ATOM 402 C GLU A 26 -4.677 7.524 -4.224 1.00 0.00 C ATOM 403 O GLU A 26 -5.361 7.963 -5.153 1.00 0.00 O ATOM 404 CB GLU A 26 -3.977 9.107 -2.387 1.00 0.00 C ATOM 405 CG GLU A 26 -4.132 10.388 -3.195 1.00 0.00 C ATOM 406 CD GLU A 26 -5.436 11.101 -2.942 1.00 0.00 C ATOM 407 OE1 GLU A 26 -6.398 10.916 -3.717 1.00 0.00 O ATOM 408 OE2 GLU A 26 -5.515 11.885 -1.976 1.00 0.00 O ATOM 0 H GLU A 26 -3.820 6.863 -1.363 1.00 0.00 H new ATOM 0 HA GLU A 26 -5.966 8.292 -2.687 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.123 9.344 -1.333 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.952 8.753 -2.495 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.307 11.060 -2.959 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.056 10.151 -4.256 1.00 0.00 H new ATOM 415 N LYS A 27 -3.706 6.662 -4.412 1.00 0.00 N ATOM 416 CA LYS A 27 -3.291 6.238 -5.736 1.00 0.00 C ATOM 417 C LYS A 27 -4.254 5.242 -6.381 1.00 0.00 C ATOM 418 O LYS A 27 -4.698 5.462 -7.501 1.00 0.00 O ATOM 419 CB LYS A 27 -1.863 5.667 -5.691 1.00 0.00 C ATOM 420 CG LYS A 27 -1.304 5.189 -7.017 1.00 0.00 C ATOM 421 CD LYS A 27 -1.162 6.311 -8.023 1.00 0.00 C ATOM 422 CE LYS A 27 -0.638 5.783 -9.346 1.00 0.00 C ATOM 423 NZ LYS A 27 0.717 5.185 -9.227 1.00 0.00 N ATOM 0 H LYS A 27 -3.178 6.232 -3.653 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.306 7.126 -6.368 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.198 6.433 -5.292 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.847 4.833 -4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.330 4.727 -6.852 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.957 4.418 -7.427 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.127 6.794 -8.175 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.483 7.071 -7.635 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.329 5.034 -9.733 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.610 6.596 -10.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.293 5.464 -10.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.170 5.523 -8.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.638 4.148 -9.196 1.00 0.00 H new ATOM 437 N GLU A 28 -4.590 4.167 -5.692 1.00 0.00 N ATOM 438 CA GLU A 28 -5.384 3.112 -6.334 1.00 0.00 C ATOM 439 C GLU A 28 -6.648 2.809 -5.566 1.00 0.00 C ATOM 440 O GLU A 28 -7.345 1.834 -5.875 1.00 0.00 O ATOM 441 CB GLU A 28 -4.552 1.832 -6.448 1.00 0.00 C ATOM 442 CG GLU A 28 -3.247 2.005 -7.201 1.00 0.00 C ATOM 443 CD GLU A 28 -2.541 0.706 -7.453 1.00 0.00 C ATOM 444 OE1 GLU A 28 -2.480 0.267 -8.615 1.00 0.00 O ATOM 445 OE2 GLU A 28 -2.040 0.083 -6.501 1.00 0.00 O ATOM 0 H GLU A 28 -4.340 3.995 -4.718 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.664 3.473 -7.323 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.334 1.463 -5.446 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.148 1.068 -6.947 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.446 2.495 -8.154 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.591 2.665 -6.634 1.00 0.00 H new ATOM 452 N ASP A 29 -6.966 3.672 -4.628 1.00 0.00 N ATOM 453 CA ASP A 29 -8.047 3.458 -3.660 1.00 0.00 C ATOM 454 C ASP A 29 -7.913 2.125 -2.974 1.00 0.00 C ATOM 455 O ASP A 29 -8.554 1.132 -3.322 1.00 0.00 O ATOM 456 CB ASP A 29 -9.480 3.682 -4.190 1.00 0.00 C ATOM 457 CG ASP A 29 -10.533 3.416 -3.102 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.243 2.392 -3.174 1.00 0.00 O ATOM 459 OD2 ASP A 29 -10.629 4.199 -2.126 1.00 0.00 O ATOM 0 H ASP A 29 -6.480 4.560 -4.504 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.911 4.254 -2.928 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.579 4.706 -4.551 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.661 3.025 -5.041 1.00 0.00 H new ATOM 464 N ALA A 30 -6.973 2.073 -2.115 1.00 0.00 N ATOM 465 CA ALA A 30 -6.792 0.947 -1.285 1.00 0.00 C ATOM 466 C ALA A 30 -7.320 1.320 0.063 1.00 0.00 C ATOM 467 O ALA A 30 -7.602 2.500 0.313 1.00 0.00 O ATOM 468 CB ALA A 30 -5.328 0.559 -1.220 1.00 0.00 C ATOM 0 H ALA A 30 -6.296 2.821 -1.965 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.323 0.079 -1.675 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.211 -0.312 -0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.970 0.319 -2.221 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.749 1.390 -0.817 1.00 0.00 H new ATOM 474 N LYS A 31 -7.467 0.373 0.919 1.00 0.00 N ATOM 475 CA LYS A 31 -7.981 0.649 2.238 1.00 0.00 C ATOM 476 C LYS A 31 -6.867 1.143 3.105 1.00 0.00 C ATOM 477 O LYS A 31 -7.054 2.010 3.969 1.00 0.00 O ATOM 478 CB LYS A 31 -8.603 -0.589 2.833 1.00 0.00 C ATOM 479 CG LYS A 31 -9.715 -1.143 1.978 1.00 0.00 C ATOM 480 CD LYS A 31 -10.368 -2.345 2.597 1.00 0.00 C ATOM 481 CE LYS A 31 -11.064 -2.025 3.908 1.00 0.00 C ATOM 482 NZ LYS A 31 -12.109 -0.976 3.773 1.00 0.00 N ATOM 0 H LYS A 31 -7.242 -0.606 0.742 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.754 1.415 2.171 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.835 -1.351 2.963 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.992 -0.356 3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.465 -0.369 1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.318 -1.412 0.999 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.094 -2.760 1.897 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.615 -3.114 2.769 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.519 -2.934 4.302 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.322 -1.698 4.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.661 -0.921 4.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.657 -0.057 3.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.741 -1.215 2.982 1.00 0.00 H new ATOM 496 N TYR A 32 -5.707 0.590 2.855 1.00 0.00 N ATOM 497 CA TYR A 32 -4.509 0.946 3.530 1.00 0.00 C ATOM 498 C TYR A 32 -3.339 0.368 2.767 1.00 0.00 C ATOM 499 O TYR A 32 -3.525 -0.327 1.749 1.00 0.00 O ATOM 500 CB TYR A 32 -4.512 0.464 5.007 1.00 0.00 C ATOM 501 CG TYR A 32 -4.611 -1.036 5.222 1.00 0.00 C ATOM 502 CD1 TYR A 32 -5.842 -1.693 5.217 1.00 0.00 C ATOM 503 CD2 TYR A 32 -3.472 -1.788 5.463 1.00 0.00 C ATOM 504 CE1 TYR A 32 -5.921 -3.045 5.442 1.00 0.00 C ATOM 505 CE2 TYR A 32 -3.546 -3.138 5.682 1.00 0.00 C ATOM 506 CZ TYR A 32 -4.766 -3.761 5.673 1.00 0.00 C ATOM 507 OH TYR A 32 -4.833 -5.104 5.898 1.00 0.00 O ATOM 0 H TYR A 32 -5.579 -0.140 2.154 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.427 2.032 3.564 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.599 0.819 5.485 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.347 0.940 5.521 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.745 -1.130 5.034 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.508 -1.301 5.478 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.879 -3.543 5.438 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.647 -3.709 5.861 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.930 -5.457 6.042 1.00 0.00 H new ATOM 517 N GLY A 33 -2.174 0.648 3.233 1.00 0.00 N ATOM 518 CA GLY A 33 -0.989 0.147 2.638 1.00 0.00 C ATOM 519 C GLY A 33 -0.081 -0.288 3.724 1.00 0.00 C ATOM 520 O GLY A 33 -0.235 0.161 4.866 1.00 0.00 O ATOM 0 H GLY A 33 -2.016 1.239 4.049 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.218 -0.688 1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.514 0.916 2.029 1.00 0.00 H new ATOM 524 N SER A 34 0.798 -1.175 3.442 1.00 0.00 N ATOM 525 CA SER A 34 1.718 -1.628 4.429 1.00 0.00 C ATOM 526 C SER A 34 3.062 -1.853 3.802 1.00 0.00 C ATOM 527 O SER A 34 3.156 -2.291 2.645 1.00 0.00 O ATOM 528 CB SER A 34 1.197 -2.897 5.106 1.00 0.00 C ATOM 529 OG SER A 34 -0.067 -2.652 5.723 1.00 0.00 O ATOM 0 H SER A 34 0.905 -1.610 2.525 1.00 0.00 H new ATOM 0 HA SER A 34 1.823 -0.865 5.201 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.100 -3.695 4.370 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.913 -3.238 5.854 1.00 0.00 H new ATOM 0 HG SER A 34 0.068 -2.164 6.562 1.00 0.00 H new ATOM 535 N CYS A 35 4.085 -1.532 4.533 1.00 0.00 N ATOM 536 CA CYS A 35 5.410 -1.689 4.054 1.00 0.00 C ATOM 537 C CYS A 35 5.849 -3.105 4.386 1.00 0.00 C ATOM 538 O CYS A 35 5.860 -3.507 5.549 1.00 0.00 O ATOM 539 CB CYS A 35 6.330 -0.654 4.709 1.00 0.00 C ATOM 540 SG CYS A 35 7.911 -0.408 3.848 1.00 0.00 S ATOM 0 H CYS A 35 4.017 -1.154 5.478 1.00 0.00 H new ATOM 0 HA CYS A 35 5.459 -1.530 2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.805 0.300 4.761 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.532 -0.962 5.735 1.00 0.00 H new ATOM 545 N SER A 36 6.137 -3.862 3.377 1.00 0.00 N ATOM 546 CA SER A 36 6.526 -5.225 3.528 1.00 0.00 C ATOM 547 C SER A 36 7.937 -5.385 3.019 1.00 0.00 C ATOM 548 O SER A 36 8.189 -5.234 1.809 1.00 0.00 O ATOM 549 CB SER A 36 5.556 -6.132 2.756 1.00 0.00 C ATOM 550 OG SER A 36 5.878 -7.508 2.915 1.00 0.00 O ATOM 0 H SER A 36 6.108 -3.544 2.408 1.00 0.00 H new ATOM 0 HA SER A 36 6.492 -5.513 4.579 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.538 -5.955 3.104 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.581 -5.873 1.698 1.00 0.00 H new ATOM 0 HG SER A 36 5.239 -8.054 2.411 1.00 0.00 H new ATOM 556 N HIS A 37 8.869 -5.599 3.954 1.00 0.00 N ATOM 557 CA HIS A 37 10.299 -5.816 3.656 1.00 0.00 C ATOM 558 C HIS A 37 10.945 -4.569 3.060 1.00 0.00 C ATOM 559 O HIS A 37 12.068 -4.617 2.551 1.00 0.00 O ATOM 560 CB HIS A 37 10.521 -7.025 2.716 1.00 0.00 C ATOM 561 CG HIS A 37 10.158 -8.370 3.285 1.00 0.00 C ATOM 562 ND1 HIS A 37 11.086 -9.327 3.627 1.00 0.00 N ATOM 563 CD2 HIS A 37 8.942 -8.932 3.514 1.00 0.00 C ATOM 564 CE1 HIS A 37 10.437 -10.414 4.038 1.00 0.00 C ATOM 565 NE2 HIS A 37 9.122 -10.230 3.990 1.00 0.00 N ATOM 0 H HIS A 37 8.655 -5.628 4.951 1.00 0.00 H new ATOM 0 HA HIS A 37 10.780 -6.035 4.609 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.940 -6.867 1.807 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.571 -7.046 2.423 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.989 -8.450 3.353 1.00 0.00 H new ATOM 0 HE1 HIS A 37 10.916 -11.325 4.367 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.396 -10.899 4.248 1.00 0.00 H new ATOM 573 N GLY A 38 10.262 -3.453 3.162 1.00 0.00 N ATOM 574 CA GLY A 38 10.768 -2.231 2.607 1.00 0.00 C ATOM 575 C GLY A 38 10.066 -1.826 1.325 1.00 0.00 C ATOM 576 O GLY A 38 10.481 -0.874 0.677 1.00 0.00 O ATOM 0 H GLY A 38 9.356 -3.371 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.660 -1.433 3.341 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.835 -2.342 2.411 1.00 0.00 H new ATOM 580 N ASP A 39 9.023 -2.547 0.946 1.00 0.00 N ATOM 581 CA ASP A 39 8.258 -2.197 -0.263 1.00 0.00 C ATOM 582 C ASP A 39 6.797 -2.013 0.074 1.00 0.00 C ATOM 583 O ASP A 39 6.289 -2.625 1.014 1.00 0.00 O ATOM 584 CB ASP A 39 8.345 -3.275 -1.355 1.00 0.00 C ATOM 585 CG ASP A 39 9.703 -3.459 -1.985 1.00 0.00 C ATOM 586 OD1 ASP A 39 10.306 -4.540 -1.805 1.00 0.00 O ATOM 587 OD2 ASP A 39 10.189 -2.554 -2.689 1.00 0.00 O ATOM 0 H ASP A 39 8.682 -3.369 1.443 1.00 0.00 H new ATOM 0 HA ASP A 39 8.700 -1.274 -0.639 1.00 0.00 H new ATOM 0 HB2 ASP A 39 8.032 -4.227 -0.926 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.631 -3.029 -2.141 1.00 0.00 H new ATOM 592 N CYS A 40 6.127 -1.211 -0.696 1.00 0.00 N ATOM 593 CA CYS A 40 4.715 -0.964 -0.534 1.00 0.00 C ATOM 594 C CYS A 40 3.847 -2.043 -1.112 1.00 0.00 C ATOM 595 O CYS A 40 3.998 -2.442 -2.269 1.00 0.00 O ATOM 596 CB CYS A 40 4.313 0.376 -1.117 1.00 0.00 C ATOM 597 SG CYS A 40 4.454 1.715 0.060 1.00 0.00 S ATOM 0 H CYS A 40 6.548 -0.698 -1.470 1.00 0.00 H new ATOM 0 HA CYS A 40 4.550 -0.956 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.938 0.592 -1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.284 0.318 -1.473 1.00 0.00 H new ATOM 602 N TYR A 41 2.962 -2.530 -0.286 1.00 0.00 N ATOM 603 CA TYR A 41 1.954 -3.470 -0.672 1.00 0.00 C ATOM 604 C TYR A 41 0.617 -2.881 -0.290 1.00 0.00 C ATOM 605 O TYR A 41 0.423 -2.445 0.857 1.00 0.00 O ATOM 606 CB TYR A 41 2.184 -4.844 -0.017 1.00 0.00 C ATOM 607 CG TYR A 41 3.345 -5.637 -0.615 1.00 0.00 C ATOM 608 CD1 TYR A 41 3.110 -6.807 -1.321 1.00 0.00 C ATOM 609 CD2 TYR A 41 4.664 -5.214 -0.487 1.00 0.00 C ATOM 610 CE1 TYR A 41 4.149 -7.527 -1.871 1.00 0.00 C ATOM 611 CE2 TYR A 41 5.696 -5.928 -1.036 1.00 0.00 C ATOM 612 CZ TYR A 41 5.441 -7.078 -1.724 1.00 0.00 C ATOM 613 OH TYR A 41 6.485 -7.786 -2.263 1.00 0.00 O ATOM 0 H TYR A 41 2.924 -2.275 0.701 1.00 0.00 H new ATOM 0 HA TYR A 41 1.990 -3.645 -1.747 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.367 -4.700 1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 41 1.272 -5.434 -0.106 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.097 -7.160 -1.442 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.878 -4.305 0.056 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.950 -8.439 -2.414 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.712 -5.580 -0.924 1.00 0.00 H new ATOM 0 HH TYR A 41 7.328 -7.327 -2.066 1.00 0.00 H new ATOM 623 N CYS A 42 -0.273 -2.819 -1.232 1.00 0.00 N ATOM 624 CA CYS A 42 -1.552 -2.181 -1.029 1.00 0.00 C ATOM 625 C CYS A 42 -2.601 -3.210 -0.674 1.00 0.00 C ATOM 626 O CYS A 42 -2.645 -4.297 -1.272 1.00 0.00 O ATOM 627 CB CYS A 42 -1.951 -1.424 -2.291 1.00 0.00 C ATOM 628 SG CYS A 42 -0.690 -0.231 -2.876 1.00 0.00 S ATOM 0 H CYS A 42 -0.140 -3.207 -2.166 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.473 -1.475 -0.202 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.152 -2.143 -3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.882 -0.889 -2.102 1.00 0.00 H new ATOM 633 N TYR A 43 -3.428 -2.889 0.297 1.00 0.00 N ATOM 634 CA TYR A 43 -4.451 -3.795 0.748 1.00 0.00 C ATOM 635 C TYR A 43 -5.836 -3.251 0.488 1.00 0.00 C ATOM 636 O TYR A 43 -6.154 -2.095 0.813 1.00 0.00 O ATOM 637 CB TYR A 43 -4.265 -4.146 2.220 1.00 0.00 C ATOM 638 CG TYR A 43 -3.032 -4.978 2.490 1.00 0.00 C ATOM 639 CD1 TYR A 43 -3.123 -6.351 2.602 1.00 0.00 C ATOM 640 CD2 TYR A 43 -1.780 -4.395 2.616 1.00 0.00 C ATOM 641 CE1 TYR A 43 -2.010 -7.123 2.832 1.00 0.00 C ATOM 642 CE2 TYR A 43 -0.661 -5.159 2.843 1.00 0.00 C ATOM 643 CZ TYR A 43 -0.778 -6.523 2.949 1.00 0.00 C ATOM 644 OH TYR A 43 0.335 -7.292 3.185 1.00 0.00 O ATOM 0 H TYR A 43 -3.407 -1.997 0.791 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.350 -4.712 0.168 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.207 -3.225 2.800 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.143 -4.688 2.570 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -4.088 -6.827 2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.683 -3.322 2.534 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.102 -8.195 2.920 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.307 -4.689 2.938 1.00 0.00 H new ATOM 0 HH TYR A 43 1.125 -6.715 3.240 1.00 0.00 H new ATOM 654 N TYR A 44 -6.632 -4.076 -0.112 1.00 0.00 N ATOM 655 CA TYR A 44 -7.996 -3.766 -0.469 1.00 0.00 C ATOM 656 C TYR A 44 -8.893 -4.715 0.305 1.00 0.00 C ATOM 657 O TYR A 44 -8.402 -5.469 1.134 1.00 0.00 O ATOM 658 CB TYR A 44 -8.192 -4.005 -1.974 1.00 0.00 C ATOM 659 CG TYR A 44 -7.201 -3.284 -2.856 1.00 0.00 C ATOM 660 CD1 TYR A 44 -7.436 -1.995 -3.290 1.00 0.00 C ATOM 661 CD2 TYR A 44 -6.024 -3.902 -3.249 1.00 0.00 C ATOM 662 CE1 TYR A 44 -6.530 -1.340 -4.092 1.00 0.00 C ATOM 663 CE2 TYR A 44 -5.116 -3.257 -4.045 1.00 0.00 C ATOM 664 CZ TYR A 44 -5.369 -1.978 -4.465 1.00 0.00 C ATOM 665 OH TYR A 44 -4.463 -1.342 -5.267 1.00 0.00 O ATOM 0 H TYR A 44 -6.349 -5.019 -0.380 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.232 -2.727 -0.237 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -8.124 -5.075 -2.171 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.199 -3.694 -2.250 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.345 -1.493 -2.995 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.820 -4.911 -2.921 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.728 -0.332 -4.426 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.204 -3.754 -4.341 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.570 -1.410 -4.869 1.00 0.00 H new ATOM 675 N HIS A 45 -10.177 -4.671 0.064 1.00 0.00 N ATOM 676 CA HIS A 45 -11.091 -5.638 0.672 1.00 0.00 C ATOM 677 C HIS A 45 -11.458 -6.747 -0.326 1.00 0.00 C ATOM 678 O HIS A 45 -11.741 -6.474 -1.500 1.00 0.00 O ATOM 679 CB HIS A 45 -12.381 -4.962 1.221 1.00 0.00 C ATOM 680 CG HIS A 45 -13.220 -4.237 0.195 1.00 0.00 C ATOM 681 ND1 HIS A 45 -13.065 -2.908 -0.152 1.00 0.00 N ATOM 682 CD2 HIS A 45 -14.239 -4.695 -0.566 1.00 0.00 C ATOM 683 CE1 HIS A 45 -13.971 -2.615 -1.086 1.00 0.00 C ATOM 684 NE2 HIS A 45 -14.705 -3.668 -1.373 1.00 0.00 N ATOM 0 H HIS A 45 -10.624 -3.985 -0.544 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.565 -6.081 1.518 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.997 -5.726 1.695 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.097 -4.254 1.999 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -14.629 -5.702 -0.548 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -14.086 -1.644 -1.545 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -15.464 -3.719 -2.052 1.00 0.00 H new ATOM 692 N CYS A 46 -11.411 -7.968 0.130 1.00 0.00 N ATOM 693 CA CYS A 46 -11.839 -9.112 -0.623 1.00 0.00 C ATOM 694 C CYS A 46 -12.633 -10.042 0.291 1.00 0.00 C ATOM 695 O CYS A 46 -13.884 -10.039 0.218 1.00 0.00 O ATOM 696 CB CYS A 46 -10.659 -9.839 -1.300 1.00 0.00 C ATOM 697 SG CYS A 46 -9.985 -9.013 -2.810 1.00 0.00 S ATOM 698 OXT CYS A 46 -12.031 -10.723 1.140 1.00 0.00 O ATOM 0 H CYS A 46 -11.064 -8.200 1.061 1.00 0.00 H new ATOM 0 HA CYS A 46 -12.484 -8.776 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -9.853 -9.945 -0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.980 -10.845 -1.569 1.00 0.00 H new