USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 380 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 8 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 10 ASN : amide:sc= -0.306 K(o=-0.31,f=-1.6) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= -1.02 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.545 K(o=-0.55,f=-1.9) USER MOD Single : A 20 ASN : amide:sc= -0.112 K(o=-0.11,f=-0.75) USER MOD Single : A 21 GLN : amide:sc= -0.239 K(o=-0.24,f=-2.6!) USER MOD Single : A 23 ASN : amide:sc= -1.69 K(o=-1.7,f=-3.9) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= 0.658 (180deg=-0.534) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc=-0.00739 (180deg=-0.147) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot -50:sc= 0.574 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -162:sc= 0.0255 (180deg=-0.309) USER MOD Single : A 44 ASN : amide:sc=-0.00997 K(o=-0.01,f=-1.3) USER MOD Single : A 46 GLN : amide:sc= -0.774 K(o=-0.77,f=-5!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 4 -10.742 6.030 2.495 1.00 35.44 N ATOM 24 CA LYS A 4 -9.766 6.689 1.636 1.00 25.23 C ATOM 25 C LYS A 4 -8.711 5.700 1.153 1.00 45.41 C ATOM 26 O LYS A 4 -8.423 4.708 1.821 1.00 31.15 O ATOM 27 CB LYS A 4 -9.094 7.843 2.385 1.00 34.43 C ATOM 28 CG LYS A 4 -10.004 8.528 3.390 1.00 32.50 C ATOM 29 CD LYS A 4 -9.712 10.016 3.483 1.00 72.31 C ATOM 30 CE LYS A 4 -10.841 10.762 4.178 1.00 44.21 C ATOM 31 NZ LYS A 4 -10.405 12.103 4.657 1.00 3.55 N ATOM 0 HA LYS A 4 -10.292 7.085 0.767 1.00 25.23 H new ATOM 0 HB2 LYS A 4 -8.213 7.464 2.904 1.00 34.43 H new ATOM 0 HB3 LYS A 4 -8.745 8.580 1.662 1.00 34.43 H new ATOM 0 HG2 LYS A 4 -11.044 8.378 3.102 1.00 32.50 H new ATOM 0 HG3 LYS A 4 -9.876 8.069 4.370 1.00 32.50 H new ATOM 0 HD2 LYS A 4 -8.781 10.172 4.028 1.00 72.31 H new ATOM 0 HD3 LYS A 4 -9.567 10.423 2.482 1.00 72.31 H new ATOM 0 HE2 LYS A 4 -11.679 10.876 3.490 1.00 44.21 H new ATOM 0 HE3 LYS A 4 -11.200 10.173 5.022 1.00 44.21 H new ATOM 0 HZ1 LYS A 4 -11.202 12.580 5.125 1.00 3.55 H new ATOM 0 HZ2 LYS A 4 -9.622 11.993 5.333 1.00 3.55 H new ATOM 0 HZ3 LYS A 4 -10.086 12.674 3.848 1.00 3.55 H new ATOM 45 N ARG A 5 -8.135 5.979 -0.013 1.00 33.42 N ATOM 46 CA ARG A 5 -7.112 5.113 -0.586 1.00 24.24 C ATOM 47 C ARG A 5 -6.083 5.929 -1.364 1.00 73.55 C ATOM 48 O ARG A 5 -6.434 6.862 -2.086 1.00 4.15 O ATOM 49 CB ARG A 5 -7.751 4.069 -1.503 1.00 72.32 C ATOM 50 CG ARG A 5 -8.605 4.669 -2.608 1.00 4.22 C ATOM 51 CD ARG A 5 -8.659 3.760 -3.825 1.00 54.15 C ATOM 52 NE ARG A 5 -9.850 4.003 -4.636 1.00 32.10 N ATOM 53 CZ ARG A 5 -10.006 5.070 -5.412 1.00 12.54 C ATOM 54 NH1 ARG A 5 -9.052 5.988 -5.482 1.00 41.30 N ATOM 55 NH2 ARG A 5 -11.118 5.220 -6.119 1.00 55.32 N ATOM 0 H ARG A 5 -8.360 6.798 -0.578 1.00 33.42 H new ATOM 0 HA ARG A 5 -6.603 4.603 0.232 1.00 24.24 H new ATOM 0 HB2 ARG A 5 -6.965 3.462 -1.952 1.00 72.32 H new ATOM 0 HB3 ARG A 5 -8.367 3.399 -0.903 1.00 72.32 H new ATOM 0 HG2 ARG A 5 -9.615 4.841 -2.236 1.00 4.22 H new ATOM 0 HG3 ARG A 5 -8.201 5.640 -2.895 1.00 4.22 H new ATOM 0 HD2 ARG A 5 -7.768 3.915 -4.433 1.00 54.15 H new ATOM 0 HD3 ARG A 5 -8.647 2.719 -3.501 1.00 54.15 H new ATOM 0 HE ARG A 5 -10.603 3.316 -4.605 1.00 32.10 H new ATOM 0 HH11 ARG A 5 -8.196 5.876 -4.939 1.00 41.30 H new ATOM 0 HH12 ARG A 5 -9.174 6.806 -6.079 1.00 41.30 H new ATOM 0 HH21 ARG A 5 -11.854 4.516 -6.067 1.00 55.32 H new ATOM 0 HH22 ARG A 5 -11.237 6.039 -6.715 1.00 55.32 H new ATOM 69 N LYS A 6 -4.813 5.569 -1.213 1.00 75.31 N ATOM 70 CA LYS A 6 -3.733 6.265 -1.902 1.00 54.24 C ATOM 71 C LYS A 6 -2.525 5.352 -2.084 1.00 31.35 C ATOM 72 O LYS A 6 -2.247 4.500 -1.240 1.00 61.31 O ATOM 73 CB LYS A 6 -3.327 7.518 -1.121 1.00 71.20 C ATOM 74 CG LYS A 6 -2.082 8.196 -1.666 1.00 12.21 C ATOM 75 CD LYS A 6 -2.050 9.673 -1.309 1.00 33.35 C ATOM 76 CE LYS A 6 -2.982 10.481 -2.198 1.00 51.32 C ATOM 77 NZ LYS A 6 -2.621 11.926 -2.211 1.00 70.14 N ATOM 0 H LYS A 6 -4.506 4.799 -0.619 1.00 75.31 H new ATOM 0 HA LYS A 6 -4.094 6.559 -2.887 1.00 54.24 H new ATOM 0 HB2 LYS A 6 -4.153 8.229 -1.135 1.00 71.20 H new ATOM 0 HB3 LYS A 6 -3.157 7.247 -0.079 1.00 71.20 H new ATOM 0 HG2 LYS A 6 -1.195 7.705 -1.267 1.00 12.21 H new ATOM 0 HG3 LYS A 6 -2.049 8.082 -2.749 1.00 12.21 H new ATOM 0 HD2 LYS A 6 -2.338 9.803 -0.266 1.00 33.35 H new ATOM 0 HD3 LYS A 6 -1.032 10.051 -1.408 1.00 33.35 H new ATOM 0 HE2 LYS A 6 -2.946 10.088 -3.214 1.00 51.32 H new ATOM 0 HE3 LYS A 6 -4.008 10.366 -1.848 1.00 51.32 H new ATOM 0 HZ1 LYS A 6 -3.280 12.443 -2.828 1.00 70.14 H new ATOM 0 HZ2 LYS A 6 -2.680 12.307 -1.245 1.00 70.14 H new ATOM 0 HZ3 LYS A 6 -1.651 12.038 -2.569 1.00 70.14 H new ATOM 91 N VAL A 7 -1.809 5.537 -3.188 1.00 33.21 N ATOM 92 CA VAL A 7 -0.629 4.731 -3.478 1.00 52.20 C ATOM 93 C VAL A 7 0.650 5.527 -3.244 1.00 0.02 C ATOM 94 O VAL A 7 0.747 6.694 -3.623 1.00 13.14 O ATOM 95 CB VAL A 7 -0.643 4.219 -4.931 1.00 31.42 C ATOM 96 CG1 VAL A 7 -0.768 5.380 -5.906 1.00 31.14 C ATOM 97 CG2 VAL A 7 0.607 3.402 -5.219 1.00 25.03 C ATOM 0 H VAL A 7 -2.025 6.238 -3.897 1.00 33.21 H new ATOM 0 HA VAL A 7 -0.653 3.878 -2.800 1.00 52.20 H new ATOM 0 HB VAL A 7 -1.511 3.572 -5.062 1.00 31.42 H new ATOM 0 HG11 VAL A 7 -0.776 4.998 -6.927 1.00 31.14 H new ATOM 0 HG12 VAL A 7 -1.695 5.919 -5.713 1.00 31.14 H new ATOM 0 HG13 VAL A 7 0.078 6.055 -5.778 1.00 31.14 H new ATOM 0 HG21 VAL A 7 0.581 3.048 -6.250 1.00 25.03 H new ATOM 0 HG22 VAL A 7 1.490 4.024 -5.071 1.00 25.03 H new ATOM 0 HG23 VAL A 7 0.647 2.548 -4.543 1.00 25.03 H new ATOM 107 N TYR A 8 1.631 4.887 -2.617 1.00 63.50 N ATOM 108 CA TYR A 8 2.905 5.535 -2.329 1.00 63.11 C ATOM 109 C TYR A 8 3.961 5.138 -3.356 1.00 25.45 C ATOM 110 O TYR A 8 4.704 4.177 -3.158 1.00 25.04 O ATOM 111 CB TYR A 8 3.381 5.168 -0.922 1.00 41.32 C ATOM 112 CG TYR A 8 4.187 6.259 -0.253 1.00 14.01 C ATOM 113 CD1 TYR A 8 3.691 7.554 -0.153 1.00 52.04 C ATOM 114 CD2 TYR A 8 5.442 5.996 0.279 1.00 3.11 C ATOM 115 CE1 TYR A 8 4.423 8.554 0.458 1.00 54.42 C ATOM 116 CE2 TYR A 8 6.180 6.990 0.892 1.00 24.42 C ATOM 117 CZ TYR A 8 5.666 8.267 0.978 1.00 31.35 C ATOM 118 OH TYR A 8 6.400 9.260 1.588 1.00 33.42 O ATOM 0 H TYR A 8 1.568 3.920 -2.299 1.00 63.50 H new ATOM 0 HA TYR A 8 2.757 6.613 -2.385 1.00 63.11 H new ATOM 0 HB2 TYR A 8 2.514 4.936 -0.303 1.00 41.32 H new ATOM 0 HB3 TYR A 8 3.985 4.262 -0.976 1.00 41.32 H new ATOM 0 HD1 TYR A 8 2.717 7.782 -0.560 1.00 52.04 H new ATOM 0 HD2 TYR A 8 5.848 4.998 0.213 1.00 3.11 H new ATOM 0 HE1 TYR A 8 4.023 9.555 0.528 1.00 54.42 H new ATOM 0 HE2 TYR A 8 7.154 6.768 1.302 1.00 24.42 H new ATOM 0 HH TYR A 8 7.252 8.891 1.901 1.00 33.42 H new ATOM 128 N GLU A 9 4.023 5.886 -4.453 1.00 12.31 N ATOM 129 CA GLU A 9 4.988 5.613 -5.511 1.00 73.30 C ATOM 130 C GLU A 9 6.410 5.588 -4.956 1.00 51.45 C ATOM 131 O GLU A 9 7.264 4.851 -5.445 1.00 44.32 O ATOM 132 CB GLU A 9 4.877 6.663 -6.617 1.00 3.50 C ATOM 133 CG GLU A 9 5.195 8.075 -6.150 1.00 31.23 C ATOM 134 CD GLU A 9 4.943 9.115 -7.223 1.00 51.33 C ATOM 135 OE1 GLU A 9 5.831 9.314 -8.078 1.00 4.41 O ATOM 136 OE2 GLU A 9 3.857 9.731 -7.208 1.00 33.02 O ATOM 0 H GLU A 9 3.416 6.686 -4.632 1.00 12.31 H new ATOM 0 HA GLU A 9 4.763 4.632 -5.930 1.00 73.30 H new ATOM 0 HB2 GLU A 9 5.554 6.397 -7.429 1.00 3.50 H new ATOM 0 HB3 GLU A 9 3.867 6.643 -7.025 1.00 3.50 H new ATOM 0 HG2 GLU A 9 4.590 8.309 -5.274 1.00 31.23 H new ATOM 0 HG3 GLU A 9 6.239 8.124 -5.839 1.00 31.23 H new ATOM 143 N ASN A 10 6.654 6.401 -3.934 1.00 22.31 N ATOM 144 CA ASN A 10 7.972 6.475 -3.314 1.00 35.31 C ATOM 145 C ASN A 10 8.390 5.115 -2.762 1.00 32.51 C ATOM 146 O ASN A 10 9.579 4.824 -2.631 1.00 45.13 O ATOM 147 CB ASN A 10 7.973 7.515 -2.192 1.00 41.21 C ATOM 148 CG ASN A 10 9.293 7.557 -1.445 1.00 54.21 C ATOM 149 OD1 ASN A 10 10.342 7.228 -1.997 1.00 33.45 O ATOM 150 ND2 ASN A 10 9.243 7.965 -0.182 1.00 23.23 N ATOM 0 H ASN A 10 5.957 7.018 -3.517 1.00 22.31 H new ATOM 0 HA ASN A 10 8.690 6.774 -4.078 1.00 35.31 H new ATOM 0 HB2 ASN A 10 7.765 8.499 -2.612 1.00 41.21 H new ATOM 0 HB3 ASN A 10 7.169 7.291 -1.491 1.00 41.21 H new ATOM 0 HD21 ASN A 10 10.098 8.015 0.372 1.00 23.23 H new ATOM 0 HD22 ASN A 10 8.350 8.228 0.234 1.00 23.23 H new ATOM 157 N TYR A 11 7.404 4.285 -2.439 1.00 34.13 N ATOM 158 CA TYR A 11 7.668 2.957 -1.899 1.00 32.32 C ATOM 159 C TYR A 11 8.277 2.048 -2.962 1.00 45.02 C ATOM 160 O TYR A 11 7.858 2.036 -4.119 1.00 64.33 O ATOM 161 CB TYR A 11 6.378 2.337 -1.360 1.00 73.43 C ATOM 162 CG TYR A 11 6.568 1.565 -0.074 1.00 4.34 C ATOM 163 CD1 TYR A 11 7.069 2.186 1.064 1.00 15.52 C ATOM 164 CD2 TYR A 11 6.247 0.216 0.005 1.00 72.21 C ATOM 165 CE1 TYR A 11 7.245 1.486 2.242 1.00 15.22 C ATOM 166 CE2 TYR A 11 6.418 -0.492 1.178 1.00 10.12 C ATOM 167 CZ TYR A 11 6.918 0.147 2.294 1.00 74.51 C ATOM 168 OH TYR A 11 7.090 -0.554 3.466 1.00 70.01 O ATOM 0 H TYR A 11 6.414 4.509 -2.542 1.00 34.13 H new ATOM 0 HA TYR A 11 8.382 3.060 -1.082 1.00 32.32 H new ATOM 0 HB2 TYR A 11 5.646 3.128 -1.194 1.00 73.43 H new ATOM 0 HB3 TYR A 11 5.962 1.671 -2.116 1.00 73.43 H new ATOM 0 HD1 TYR A 11 7.325 3.234 1.027 1.00 15.52 H new ATOM 0 HD2 TYR A 11 5.857 -0.288 -0.867 1.00 72.21 H new ATOM 0 HE1 TYR A 11 7.636 1.984 3.117 1.00 15.22 H new ATOM 0 HE2 TYR A 11 6.162 -1.540 1.222 1.00 10.12 H new ATOM 0 HH TYR A 11 6.811 -1.484 3.335 1.00 70.01 H new ATOM 178 N PRO A 12 9.292 1.267 -2.561 1.00 1.44 N ATOM 179 CA PRO A 12 9.981 0.339 -3.462 1.00 44.54 C ATOM 180 C PRO A 12 9.102 -0.840 -3.862 1.00 43.15 C ATOM 181 O PRO A 12 8.385 -1.401 -3.034 1.00 63.43 O ATOM 182 CB PRO A 12 11.175 -0.139 -2.633 1.00 23.13 C ATOM 183 CG PRO A 12 10.743 0.027 -1.217 1.00 64.30 C ATOM 184 CD PRO A 12 9.844 1.231 -1.196 1.00 53.23 C ATOM 0 HA PRO A 12 10.261 0.815 -4.402 1.00 44.54 H new ATOM 0 HB2 PRO A 12 11.419 -1.178 -2.853 1.00 23.13 H new ATOM 0 HB3 PRO A 12 12.067 0.450 -2.847 1.00 23.13 H new ATOM 0 HG2 PRO A 12 10.216 -0.859 -0.863 1.00 64.30 H new ATOM 0 HG3 PRO A 12 11.602 0.170 -0.561 1.00 64.30 H new ATOM 0 HD2 PRO A 12 9.058 1.133 -0.447 1.00 53.23 H new ATOM 0 HD3 PRO A 12 10.396 2.141 -0.961 1.00 53.23 H new ATOM 192 N VAL A 13 9.164 -1.212 -5.136 1.00 73.45 N ATOM 193 CA VAL A 13 8.374 -2.328 -5.646 1.00 4.23 C ATOM 194 C VAL A 13 8.841 -3.650 -5.048 1.00 51.40 C ATOM 195 O VAL A 13 8.137 -4.657 -5.117 1.00 33.54 O ATOM 196 CB VAL A 13 8.452 -2.415 -7.182 1.00 22.21 C ATOM 197 CG1 VAL A 13 7.520 -3.499 -7.703 1.00 42.20 C ATOM 198 CG2 VAL A 13 8.123 -1.070 -7.810 1.00 22.04 C ATOM 0 H VAL A 13 9.753 -0.758 -5.834 1.00 73.45 H new ATOM 0 HA VAL A 13 7.340 -2.145 -5.352 1.00 4.23 H new ATOM 0 HB VAL A 13 9.472 -2.680 -7.462 1.00 22.21 H new ATOM 0 HG11 VAL A 13 7.588 -3.546 -8.790 1.00 42.20 H new ATOM 0 HG12 VAL A 13 7.808 -4.461 -7.279 1.00 42.20 H new ATOM 0 HG13 VAL A 13 6.495 -3.267 -7.414 1.00 42.20 H new ATOM 0 HG21 VAL A 13 8.183 -1.151 -8.895 1.00 22.04 H new ATOM 0 HG22 VAL A 13 7.114 -0.772 -7.524 1.00 22.04 H new ATOM 0 HG23 VAL A 13 8.835 -0.322 -7.462 1.00 22.04 H new ATOM 208 N SER A 14 10.033 -3.639 -4.460 1.00 63.42 N ATOM 209 CA SER A 14 10.597 -4.839 -3.852 1.00 14.31 C ATOM 210 C SER A 14 9.818 -5.229 -2.599 1.00 50.22 C ATOM 211 O SER A 14 9.630 -6.413 -2.313 1.00 42.41 O ATOM 212 CB SER A 14 12.069 -4.616 -3.503 1.00 10.44 C ATOM 213 OG SER A 14 12.908 -4.941 -4.597 1.00 24.32 O ATOM 0 H SER A 14 10.627 -2.813 -4.392 1.00 63.42 H new ATOM 0 HA SER A 14 10.522 -5.652 -4.574 1.00 14.31 H new ATOM 0 HB2 SER A 14 12.225 -3.575 -3.218 1.00 10.44 H new ATOM 0 HB3 SER A 14 12.338 -5.226 -2.641 1.00 10.44 H new ATOM 0 HG SER A 14 13.844 -4.788 -4.348 1.00 24.32 H new ATOM 219 N LYS A 15 9.367 -4.226 -1.854 1.00 20.13 N ATOM 220 CA LYS A 15 8.609 -4.462 -0.631 1.00 33.14 C ATOM 221 C LYS A 15 7.254 -5.090 -0.944 1.00 73.11 C ATOM 222 O LYS A 15 6.682 -5.801 -0.117 1.00 14.33 O ATOM 223 CB LYS A 15 8.409 -3.149 0.131 1.00 23.54 C ATOM 224 CG LYS A 15 9.494 -2.871 1.157 1.00 24.02 C ATOM 225 CD LYS A 15 10.879 -2.936 0.535 1.00 5.42 C ATOM 226 CE LYS A 15 11.825 -1.930 1.173 1.00 22.33 C ATOM 227 NZ LYS A 15 12.095 -2.253 2.602 1.00 50.42 N ATOM 0 H LYS A 15 9.513 -3.241 -2.076 1.00 20.13 H new ATOM 0 HA LYS A 15 9.177 -5.154 -0.009 1.00 33.14 H new ATOM 0 HB2 LYS A 15 8.376 -2.326 -0.583 1.00 23.54 H new ATOM 0 HB3 LYS A 15 7.442 -3.174 0.634 1.00 23.54 H new ATOM 0 HG2 LYS A 15 9.337 -1.886 1.596 1.00 24.02 H new ATOM 0 HG3 LYS A 15 9.424 -3.596 1.968 1.00 24.02 H new ATOM 0 HD2 LYS A 15 11.284 -3.941 0.650 1.00 5.42 H new ATOM 0 HD3 LYS A 15 10.808 -2.742 -0.535 1.00 5.42 H new ATOM 0 HE2 LYS A 15 12.764 -1.913 0.620 1.00 22.33 H new ATOM 0 HE3 LYS A 15 11.395 -0.931 1.101 1.00 22.33 H new ATOM 0 HZ1 LYS A 15 12.743 -1.545 3.001 1.00 50.42 H new ATOM 0 HZ2 LYS A 15 11.202 -2.244 3.135 1.00 50.42 H new ATOM 0 HZ3 LYS A 15 12.528 -3.196 2.669 1.00 50.42 H new ATOM 241 N CYS A 16 6.748 -4.826 -2.144 1.00 61.43 N ATOM 242 CA CYS A 16 5.462 -5.366 -2.567 1.00 73.03 C ATOM 243 C CYS A 16 5.418 -6.880 -2.377 1.00 22.23 C ATOM 244 O CYS A 16 4.361 -7.451 -2.110 1.00 22.14 O ATOM 245 CB CYS A 16 5.196 -5.018 -4.033 1.00 70.44 C ATOM 246 SG CYS A 16 3.659 -5.732 -4.700 1.00 64.23 S ATOM 0 H CYS A 16 7.209 -4.241 -2.841 1.00 61.43 H new ATOM 0 HA CYS A 16 4.686 -4.917 -1.947 1.00 73.03 H new ATOM 0 HB2 CYS A 16 5.155 -3.934 -4.136 1.00 70.44 H new ATOM 0 HB3 CYS A 16 6.036 -5.364 -4.636 1.00 70.44 H new ATOM 251 N GLN A 17 6.573 -7.522 -2.514 1.00 65.04 N ATOM 252 CA GLN A 17 6.666 -8.969 -2.358 1.00 42.22 C ATOM 253 C GLN A 17 6.147 -9.402 -0.991 1.00 43.21 C ATOM 254 O GLN A 17 5.673 -10.527 -0.824 1.00 34.12 O ATOM 255 CB GLN A 17 8.114 -9.430 -2.537 1.00 30.14 C ATOM 256 CG GLN A 17 9.007 -9.103 -1.351 1.00 41.22 C ATOM 257 CD GLN A 17 10.479 -9.098 -1.713 1.00 64.42 C ATOM 258 OE1 GLN A 17 10.856 -9.446 -2.833 1.00 32.20 O ATOM 259 NE2 GLN A 17 11.322 -8.703 -0.766 1.00 12.25 N ATOM 0 H GLN A 17 7.458 -7.064 -2.733 1.00 65.04 H new ATOM 0 HA GLN A 17 6.047 -9.434 -3.126 1.00 42.22 H new ATOM 0 HB2 GLN A 17 8.126 -10.507 -2.704 1.00 30.14 H new ATOM 0 HB3 GLN A 17 8.527 -8.964 -3.432 1.00 30.14 H new ATOM 0 HG2 GLN A 17 8.732 -8.127 -0.952 1.00 41.22 H new ATOM 0 HG3 GLN A 17 8.834 -9.832 -0.559 1.00 41.22 H new ATOM 0 HE21 GLN A 17 10.967 -8.423 0.148 1.00 12.25 H new ATOM 0 HE22 GLN A 17 12.324 -8.680 -0.953 1.00 12.25 H new ATOM 268 N LEU A 18 6.239 -8.504 -0.016 1.00 63.32 N ATOM 269 CA LEU A 18 5.780 -8.794 1.337 1.00 73.01 C ATOM 270 C LEU A 18 4.423 -8.149 1.601 1.00 42.23 C ATOM 271 O LEU A 18 4.201 -6.986 1.262 1.00 45.04 O ATOM 272 CB LEU A 18 6.801 -8.298 2.362 1.00 31.21 C ATOM 273 CG LEU A 18 8.211 -8.877 2.238 1.00 15.21 C ATOM 274 CD1 LEU A 18 9.206 -8.028 3.013 1.00 43.12 C ATOM 275 CD2 LEU A 18 8.241 -10.317 2.727 1.00 24.33 C ATOM 0 H LEU A 18 6.628 -7.569 -0.138 1.00 63.32 H new ATOM 0 HA LEU A 18 5.674 -9.874 1.434 1.00 73.01 H new ATOM 0 HB2 LEU A 18 6.867 -7.213 2.284 1.00 31.21 H new ATOM 0 HB3 LEU A 18 6.424 -8.523 3.359 1.00 31.21 H new ATOM 0 HG LEU A 18 8.497 -8.866 1.186 1.00 15.21 H new ATOM 0 HD11 LEU A 18 10.204 -8.455 2.913 1.00 43.12 H new ATOM 0 HD12 LEU A 18 9.205 -7.013 2.616 1.00 43.12 H new ATOM 0 HD13 LEU A 18 8.924 -8.007 4.066 1.00 43.12 H new ATOM 0 HD21 LEU A 18 9.252 -10.713 2.631 1.00 24.33 H new ATOM 0 HD22 LEU A 18 7.935 -10.353 3.772 1.00 24.33 H new ATOM 0 HD23 LEU A 18 7.558 -10.919 2.128 1.00 24.33 H new ATOM 287 N ALA A 19 3.520 -8.909 2.211 1.00 51.21 N ATOM 288 CA ALA A 19 2.187 -8.410 2.524 1.00 52.42 C ATOM 289 C ALA A 19 2.146 -7.787 3.915 1.00 25.43 C ATOM 290 O ALA A 19 1.390 -6.850 4.165 1.00 33.52 O ATOM 291 CB ALA A 19 1.164 -9.530 2.415 1.00 20.42 C ATOM 0 H ALA A 19 3.687 -9.873 2.498 1.00 51.21 H new ATOM 0 HA ALA A 19 1.938 -7.634 1.800 1.00 52.42 H new ATOM 0 HB1 ALA A 19 0.173 -9.142 2.652 1.00 20.42 H new ATOM 0 HB2 ALA A 19 1.165 -9.927 1.400 1.00 20.42 H new ATOM 0 HB3 ALA A 19 1.419 -10.325 3.115 1.00 20.42 H new ATOM 297 N ASN A 20 2.966 -8.316 4.818 1.00 1.12 N ATOM 298 CA ASN A 20 3.023 -7.812 6.187 1.00 70.34 C ATOM 299 C ASN A 20 3.840 -6.527 6.259 1.00 25.54 C ATOM 300 O ASN A 20 3.713 -5.752 7.206 1.00 12.35 O ATOM 301 CB ASN A 20 3.626 -8.868 7.115 1.00 23.13 C ATOM 302 CG ASN A 20 5.078 -9.162 6.791 1.00 63.24 C ATOM 303 OD1 ASN A 20 5.972 -8.387 7.132 1.00 71.15 O ATOM 304 ND2 ASN A 20 5.319 -10.286 6.126 1.00 24.45 N ATOM 0 H ASN A 20 3.599 -9.092 4.627 1.00 1.12 H new ATOM 0 HA ASN A 20 2.006 -7.592 6.511 1.00 70.34 H new ATOM 0 HB2 ASN A 20 3.549 -8.527 8.147 1.00 23.13 H new ATOM 0 HB3 ASN A 20 3.046 -9.788 7.039 1.00 23.13 H new ATOM 0 HD21 ASN A 20 6.276 -10.536 5.878 1.00 24.45 H new ATOM 0 HD22 ASN A 20 4.547 -10.899 5.864 1.00 24.45 H new ATOM 311 N GLN A 21 4.681 -6.309 5.253 1.00 61.22 N ATOM 312 CA GLN A 21 5.520 -5.117 5.203 1.00 13.22 C ATOM 313 C GLN A 21 4.722 -3.910 4.723 1.00 14.50 C ATOM 314 O GLN A 21 4.858 -2.809 5.259 1.00 14.05 O ATOM 315 CB GLN A 21 6.718 -5.350 4.283 1.00 65.13 C ATOM 316 CG GLN A 21 7.636 -4.144 4.163 1.00 42.25 C ATOM 317 CD GLN A 21 8.940 -4.325 4.915 1.00 54.12 C ATOM 318 OE1 GLN A 21 9.444 -5.440 5.046 1.00 5.25 O ATOM 319 NE2 GLN A 21 9.492 -3.226 5.416 1.00 51.24 N ATOM 0 H GLN A 21 4.800 -6.942 4.462 1.00 61.22 H new ATOM 0 HA GLN A 21 5.880 -4.914 6.212 1.00 13.22 H new ATOM 0 HB2 GLN A 21 7.293 -6.198 4.656 1.00 65.13 H new ATOM 0 HB3 GLN A 21 6.357 -5.621 3.291 1.00 65.13 H new ATOM 0 HG2 GLN A 21 7.851 -3.959 3.110 1.00 42.25 H new ATOM 0 HG3 GLN A 21 7.121 -3.261 4.543 1.00 42.25 H new ATOM 0 HE21 GLN A 21 9.039 -2.322 5.283 1.00 51.24 H new ATOM 0 HE22 GLN A 21 10.369 -3.286 5.934 1.00 51.24 H new ATOM 328 N CYS A 22 3.889 -4.122 3.709 1.00 2.33 N ATOM 329 CA CYS A 22 3.070 -3.051 3.156 1.00 52.44 C ATOM 330 C CYS A 22 2.096 -2.515 4.200 1.00 33.20 C ATOM 331 O CYS A 22 2.154 -1.345 4.577 1.00 25.13 O ATOM 332 CB CYS A 22 2.299 -3.551 1.932 1.00 73.13 C ATOM 333 SG CYS A 22 2.906 -2.887 0.348 1.00 44.31 S ATOM 0 H CYS A 22 3.764 -5.026 3.254 1.00 2.33 H new ATOM 0 HA CYS A 22 3.733 -2.240 2.854 1.00 52.44 H new ATOM 0 HB2 CYS A 22 2.353 -4.639 1.902 1.00 73.13 H new ATOM 0 HB3 CYS A 22 1.248 -3.287 2.045 1.00 73.13 H new ATOM 338 N ASN A 23 1.200 -3.381 4.664 1.00 5.04 N ATOM 339 CA ASN A 23 0.212 -2.995 5.666 1.00 20.02 C ATOM 340 C ASN A 23 0.889 -2.399 6.897 1.00 42.01 C ATOM 341 O ASN A 23 0.326 -1.537 7.571 1.00 33.35 O ATOM 342 CB ASN A 23 -0.632 -4.205 6.071 1.00 31.14 C ATOM 343 CG ASN A 23 -0.010 -4.990 7.210 1.00 23.20 C ATOM 344 OD1 ASN A 23 1.134 -5.438 7.118 1.00 41.32 O ATOM 345 ND2 ASN A 23 -0.760 -5.161 8.292 1.00 53.43 N ATOM 0 H ASN A 23 1.138 -4.353 4.363 1.00 5.04 H new ATOM 0 HA ASN A 23 -0.437 -2.237 5.227 1.00 20.02 H new ATOM 0 HB2 ASN A 23 -1.626 -3.869 6.366 1.00 31.14 H new ATOM 0 HB3 ASN A 23 -0.760 -4.860 5.209 1.00 31.14 H new ATOM 0 HD21 ASN A 23 -0.394 -5.681 9.090 1.00 53.43 H new ATOM 0 HD22 ASN A 23 -1.703 -4.773 8.326 1.00 53.43 H new ATOM 352 N TYR A 24 2.101 -2.862 7.181 1.00 43.15 N ATOM 353 CA TYR A 24 2.855 -2.376 8.330 1.00 50.31 C ATOM 354 C TYR A 24 3.244 -0.912 8.147 1.00 24.13 C ATOM 355 O TYR A 24 3.019 -0.083 9.029 1.00 73.11 O ATOM 356 CB TYR A 24 4.109 -3.225 8.542 1.00 72.44 C ATOM 357 CG TYR A 24 5.075 -2.641 9.547 1.00 32.22 C ATOM 358 CD1 TYR A 24 4.700 -2.454 10.872 1.00 75.21 C ATOM 359 CD2 TYR A 24 6.362 -2.275 9.172 1.00 21.43 C ATOM 360 CE1 TYR A 24 5.579 -1.920 11.794 1.00 52.50 C ATOM 361 CE2 TYR A 24 7.247 -1.743 10.089 1.00 44.53 C ATOM 362 CZ TYR A 24 6.852 -1.565 11.398 1.00 34.32 C ATOM 363 OH TYR A 24 7.730 -1.033 12.313 1.00 60.32 O ATOM 0 H TYR A 24 2.582 -3.573 6.631 1.00 43.15 H new ATOM 0 HA TYR A 24 2.217 -2.457 9.210 1.00 50.31 H new ATOM 0 HB2 TYR A 24 3.812 -4.220 8.873 1.00 72.44 H new ATOM 0 HB3 TYR A 24 4.621 -3.346 7.587 1.00 72.44 H new ATOM 0 HD1 TYR A 24 3.704 -2.731 11.186 1.00 75.21 H new ATOM 0 HD2 TYR A 24 6.675 -2.409 8.147 1.00 21.43 H new ATOM 0 HE1 TYR A 24 5.271 -1.781 12.820 1.00 52.50 H new ATOM 0 HE2 TYR A 24 8.245 -1.467 9.782 1.00 44.53 H new ATOM 0 HH TYR A 24 8.584 -0.839 11.873 1.00 60.32 H new ATOM 373 N ASP A 25 3.829 -0.602 6.996 1.00 62.45 N ATOM 374 CA ASP A 25 4.249 0.762 6.693 1.00 34.42 C ATOM 375 C ASP A 25 3.040 1.669 6.488 1.00 53.43 C ATOM 376 O ASP A 25 3.092 2.865 6.777 1.00 51.44 O ATOM 377 CB ASP A 25 5.135 0.781 5.447 1.00 53.35 C ATOM 378 CG ASP A 25 6.605 0.930 5.784 1.00 40.52 C ATOM 379 OD1 ASP A 25 7.154 0.033 6.456 1.00 22.41 O ATOM 380 OD2 ASP A 25 7.207 1.945 5.374 1.00 65.32 O ATOM 0 H ASP A 25 4.024 -1.277 6.256 1.00 62.45 H new ATOM 0 HA ASP A 25 4.822 1.137 7.541 1.00 34.42 H new ATOM 0 HB2 ASP A 25 4.986 -0.141 4.885 1.00 53.35 H new ATOM 0 HB3 ASP A 25 4.829 1.603 4.799 1.00 53.35 H new ATOM 385 N CYS A 26 1.953 1.094 5.987 1.00 74.43 N ATOM 386 CA CYS A 26 0.731 1.849 5.741 1.00 44.34 C ATOM 387 C CYS A 26 0.017 2.171 7.050 1.00 74.24 C ATOM 388 O CYS A 26 -0.300 3.327 7.330 1.00 3.43 O ATOM 389 CB CYS A 26 -0.203 1.064 4.817 1.00 45.35 C ATOM 390 SG CYS A 26 0.317 1.050 3.071 1.00 2.22 S ATOM 0 H CYS A 26 1.893 0.105 5.743 1.00 74.43 H new ATOM 0 HA CYS A 26 1.005 2.786 5.257 1.00 44.34 H new ATOM 0 HB2 CYS A 26 -0.269 0.036 5.173 1.00 45.35 H new ATOM 0 HB3 CYS A 26 -1.204 1.490 4.883 1.00 45.35 H new ATOM 395 N LYS A 27 -0.233 1.139 7.849 1.00 12.25 N ATOM 396 CA LYS A 27 -0.908 1.310 9.130 1.00 21.43 C ATOM 397 C LYS A 27 -0.033 2.089 10.107 1.00 20.13 C ATOM 398 O LYS A 27 -0.497 2.521 11.164 1.00 53.14 O ATOM 399 CB LYS A 27 -1.266 -0.054 9.727 1.00 12.10 C ATOM 400 CG LYS A 27 -2.180 -0.884 8.841 1.00 1.12 C ATOM 401 CD LYS A 27 -1.999 -2.371 9.092 1.00 21.34 C ATOM 402 CE LYS A 27 -2.700 -2.811 10.369 1.00 43.45 C ATOM 403 NZ LYS A 27 -4.173 -2.605 10.291 1.00 0.25 N ATOM 0 H LYS A 27 0.022 0.175 7.632 1.00 12.25 H new ATOM 0 HA LYS A 27 -1.823 1.877 8.957 1.00 21.43 H new ATOM 0 HB2 LYS A 27 -0.348 -0.612 9.913 1.00 12.10 H new ATOM 0 HB3 LYS A 27 -1.748 0.097 10.693 1.00 12.10 H new ATOM 0 HG2 LYS A 27 -3.218 -0.606 9.026 1.00 1.12 H new ATOM 0 HG3 LYS A 27 -1.973 -0.663 7.794 1.00 1.12 H new ATOM 0 HD2 LYS A 27 -2.394 -2.934 8.246 1.00 21.34 H new ATOM 0 HD3 LYS A 27 -0.936 -2.603 9.161 1.00 21.34 H new ATOM 0 HE2 LYS A 27 -2.490 -3.864 10.555 1.00 43.45 H new ATOM 0 HE3 LYS A 27 -2.299 -2.252 11.215 1.00 43.45 H new ATOM 0 HZ1 LYS A 27 -4.646 -3.216 10.987 1.00 0.25 H new ATOM 0 HZ2 LYS A 27 -4.396 -1.610 10.496 1.00 0.25 H new ATOM 0 HZ3 LYS A 27 -4.507 -2.845 9.336 1.00 0.25 H new ATOM 417 N LEU A 28 1.233 2.267 9.748 1.00 54.43 N ATOM 418 CA LEU A 28 2.173 2.996 10.591 1.00 3.11 C ATOM 419 C LEU A 28 1.981 4.502 10.444 1.00 1.21 C ATOM 420 O LEU A 28 1.646 5.193 11.407 1.00 51.21 O ATOM 421 CB LEU A 28 3.611 2.616 10.234 1.00 42.41 C ATOM 422 CG LEU A 28 4.710 3.361 10.993 1.00 24.40 C ATOM 423 CD1 LEU A 28 5.023 4.686 10.315 1.00 21.10 C ATOM 424 CD2 LEU A 28 4.301 3.584 12.441 1.00 30.12 C ATOM 0 H LEU A 28 1.633 1.916 8.878 1.00 54.43 H new ATOM 0 HA LEU A 28 1.979 2.723 11.628 1.00 3.11 H new ATOM 0 HB2 LEU A 28 3.737 1.547 10.408 1.00 42.41 H new ATOM 0 HB3 LEU A 28 3.756 2.784 9.167 1.00 42.41 H new ATOM 0 HG LEU A 28 5.612 2.749 10.982 1.00 24.40 H new ATOM 0 HD11 LEU A 28 5.807 5.202 10.869 1.00 21.10 H new ATOM 0 HD12 LEU A 28 5.360 4.502 9.295 1.00 21.10 H new ATOM 0 HD13 LEU A 28 4.126 5.305 10.294 1.00 21.10 H new ATOM 0 HD21 LEU A 28 5.095 4.115 12.966 1.00 30.12 H new ATOM 0 HD22 LEU A 28 3.386 4.175 12.474 1.00 30.12 H new ATOM 0 HD23 LEU A 28 4.129 2.622 12.923 1.00 30.12 H new ATOM 436 N ASP A 29 2.195 5.005 9.233 1.00 55.10 N ATOM 437 CA ASP A 29 2.042 6.429 8.959 1.00 70.24 C ATOM 438 C ASP A 29 0.647 6.733 8.422 1.00 54.24 C ATOM 439 O ASP A 29 -0.049 7.612 8.932 1.00 63.44 O ATOM 440 CB ASP A 29 3.100 6.893 7.956 1.00 3.11 C ATOM 441 CG ASP A 29 4.389 7.321 8.630 1.00 30.32 C ATOM 442 OD1 ASP A 29 4.315 8.070 9.627 1.00 42.44 O ATOM 443 OD2 ASP A 29 5.470 6.908 8.162 1.00 74.43 O ATOM 0 H ASP A 29 2.475 4.448 8.426 1.00 55.10 H new ATOM 0 HA ASP A 29 2.177 6.970 9.895 1.00 70.24 H new ATOM 0 HB2 ASP A 29 3.311 6.085 7.255 1.00 3.11 H new ATOM 0 HB3 ASP A 29 2.704 7.725 7.374 1.00 3.11 H new ATOM 448 N LYS A 30 0.244 6.001 7.388 1.00 24.32 N ATOM 449 CA LYS A 30 -1.068 6.191 6.781 1.00 22.40 C ATOM 450 C LYS A 30 -2.173 5.695 7.707 1.00 60.11 C ATOM 451 O LYS A 30 -3.357 5.921 7.456 1.00 52.34 O ATOM 452 CB LYS A 30 -1.143 5.456 5.440 1.00 34.14 C ATOM 453 CG LYS A 30 0.111 5.599 4.597 1.00 3.50 C ATOM 454 CD LYS A 30 0.480 7.059 4.390 1.00 4.12 C ATOM 455 CE LYS A 30 -0.622 7.816 3.666 1.00 33.33 C ATOM 456 NZ LYS A 30 -0.869 7.270 2.304 1.00 63.25 N ATOM 0 H LYS A 30 0.808 5.271 6.953 1.00 24.32 H new ATOM 0 HA LYS A 30 -1.212 7.258 6.612 1.00 22.40 H new ATOM 0 HB2 LYS A 30 -1.327 4.398 5.625 1.00 34.14 H new ATOM 0 HB3 LYS A 30 -1.995 5.834 4.875 1.00 34.14 H new ATOM 0 HG2 LYS A 30 0.937 5.079 5.081 1.00 3.50 H new ATOM 0 HG3 LYS A 30 -0.043 5.121 3.630 1.00 3.50 H new ATOM 0 HD2 LYS A 30 0.671 7.527 5.356 1.00 4.12 H new ATOM 0 HD3 LYS A 30 1.405 7.124 3.816 1.00 4.12 H new ATOM 0 HE2 LYS A 30 -1.541 7.765 4.250 1.00 33.33 H new ATOM 0 HE3 LYS A 30 -0.350 8.869 3.591 1.00 33.33 H new ATOM 0 HZ1 LYS A 30 -1.501 7.911 1.782 1.00 63.25 H new ATOM 0 HZ2 LYS A 30 0.034 7.184 1.795 1.00 63.25 H new ATOM 0 HZ3 LYS A 30 -1.313 6.333 2.381 1.00 63.25 H new ATOM 470 N HIS A 31 -1.779 5.017 8.781 1.00 74.14 N ATOM 471 CA HIS A 31 -2.737 4.490 9.746 1.00 12.03 C ATOM 472 C HIS A 31 -3.829 3.686 9.046 1.00 64.30 C ATOM 473 O HIS A 31 -4.955 3.594 9.532 1.00 71.22 O ATOM 474 CB HIS A 31 -3.365 5.631 10.548 1.00 32.25 C ATOM 475 CG HIS A 31 -2.421 6.269 11.520 1.00 11.03 C ATOM 476 ND1 HIS A 31 -2.092 7.607 11.482 1.00 63.24 N ATOM 477 CD2 HIS A 31 -1.736 5.744 12.564 1.00 15.41 C ATOM 478 CE1 HIS A 31 -1.244 7.878 12.458 1.00 44.11 C ATOM 479 NE2 HIS A 31 -1.013 6.765 13.130 1.00 45.31 N ATOM 0 H HIS A 31 -0.803 4.820 9.004 1.00 74.14 H new ATOM 0 HA HIS A 31 -2.202 3.828 10.426 1.00 12.03 H new ATOM 0 HB2 HIS A 31 -3.731 6.391 9.858 1.00 32.25 H new ATOM 0 HB3 HIS A 31 -4.230 5.250 11.091 1.00 32.25 H new ATOM 0 HD2 HIS A 31 -1.755 4.715 12.890 1.00 15.41 H new ATOM 0 HE1 HIS A 31 -0.813 8.845 12.670 1.00 44.11 H new ATOM 0 HE2 HIS A 31 -0.397 6.678 13.939 1.00 45.31 H new ATOM 487 N ALA A 32 -3.485 3.104 7.901 1.00 75.02 N ATOM 488 CA ALA A 32 -4.434 2.307 7.135 1.00 73.41 C ATOM 489 C ALA A 32 -4.938 1.120 7.949 1.00 21.24 C ATOM 490 O ALA A 32 -4.753 1.066 9.165 1.00 10.45 O ATOM 491 CB ALA A 32 -3.796 1.827 5.839 1.00 21.51 C ATOM 0 H ALA A 32 -2.556 3.170 7.484 1.00 75.02 H new ATOM 0 HA ALA A 32 -5.289 2.939 6.894 1.00 73.41 H new ATOM 0 HB1 ALA A 32 -4.517 1.233 5.277 1.00 21.51 H new ATOM 0 HB2 ALA A 32 -3.492 2.687 5.243 1.00 21.51 H new ATOM 0 HB3 ALA A 32 -2.922 1.217 6.068 1.00 21.51 H new ATOM 497 N ARG A 33 -5.576 0.171 7.272 1.00 2.03 N ATOM 498 CA ARG A 33 -6.108 -1.015 7.935 1.00 43.25 C ATOM 499 C ARG A 33 -5.702 -2.283 7.189 1.00 44.55 C ATOM 500 O ARG A 33 -5.367 -3.296 7.803 1.00 43.22 O ATOM 501 CB ARG A 33 -7.632 -0.931 8.028 1.00 30.12 C ATOM 502 CG ARG A 33 -8.321 -0.837 6.676 1.00 30.43 C ATOM 503 CD ARG A 33 -9.545 0.064 6.736 1.00 25.34 C ATOM 504 NE ARG A 33 -10.615 -0.408 5.862 1.00 61.23 N ATOM 505 CZ ARG A 33 -11.324 -1.507 6.094 1.00 62.21 C ATOM 506 NH1 ARG A 33 -11.077 -2.244 7.168 1.00 10.04 N ATOM 507 NH2 ARG A 33 -12.281 -1.871 5.250 1.00 14.05 N ATOM 0 H ARG A 33 -5.737 0.200 6.265 1.00 2.03 H new ATOM 0 HA ARG A 33 -5.691 -1.057 8.941 1.00 43.25 H new ATOM 0 HB2 ARG A 33 -8.004 -1.809 8.556 1.00 30.12 H new ATOM 0 HB3 ARG A 33 -7.904 -0.061 8.626 1.00 30.12 H new ATOM 0 HG2 ARG A 33 -7.620 -0.452 5.935 1.00 30.43 H new ATOM 0 HG3 ARG A 33 -8.617 -1.833 6.347 1.00 30.43 H new ATOM 0 HD2 ARG A 33 -9.910 0.112 7.762 1.00 25.34 H new ATOM 0 HD3 ARG A 33 -9.264 1.077 6.450 1.00 25.34 H new ATOM 0 HE ARG A 33 -10.830 0.136 5.027 1.00 61.23 H new ATOM 0 HH11 ARG A 33 -10.341 -1.967 7.818 1.00 10.04 H new ATOM 0 HH12 ARG A 33 -11.623 -3.088 7.344 1.00 10.04 H new ATOM 0 HH21 ARG A 33 -12.473 -1.307 4.422 1.00 14.05 H new ATOM 0 HH22 ARG A 33 -12.825 -2.715 5.429 1.00 14.05 H new ATOM 521 N SER A 34 -5.734 -2.218 5.861 1.00 34.23 N ATOM 522 CA SER A 34 -5.374 -3.362 5.032 1.00 43.22 C ATOM 523 C SER A 34 -4.393 -2.952 3.937 1.00 1.23 C ATOM 524 O SER A 34 -4.481 -3.417 2.802 1.00 22.41 O ATOM 525 CB SER A 34 -6.626 -3.979 4.405 1.00 54.35 C ATOM 526 OG SER A 34 -6.313 -5.175 3.712 1.00 0.02 O ATOM 0 H SER A 34 -6.005 -1.386 5.337 1.00 34.23 H new ATOM 0 HA SER A 34 -4.892 -4.104 5.669 1.00 43.22 H new ATOM 0 HB2 SER A 34 -7.361 -4.187 5.183 1.00 54.35 H new ATOM 0 HB3 SER A 34 -7.082 -3.266 3.718 1.00 54.35 H new ATOM 0 HG SER A 34 -5.557 -5.016 3.109 1.00 0.02 H new ATOM 532 N GLY A 35 -3.457 -2.075 4.289 1.00 64.31 N ATOM 533 CA GLY A 35 -2.472 -1.616 3.327 1.00 71.13 C ATOM 534 C GLY A 35 -1.799 -2.760 2.596 1.00 64.41 C ATOM 535 O GLY A 35 -1.192 -3.631 3.219 1.00 52.52 O ATOM 0 H GLY A 35 -3.364 -1.675 5.222 1.00 64.31 H new ATOM 0 HA2 GLY A 35 -2.954 -0.960 2.603 1.00 71.13 H new ATOM 0 HA3 GLY A 35 -1.716 -1.022 3.841 1.00 71.13 H new ATOM 539 N GLU A 36 -1.906 -2.759 1.270 1.00 31.54 N ATOM 540 CA GLU A 36 -1.304 -3.807 0.455 1.00 71.22 C ATOM 541 C GLU A 36 -0.971 -3.288 -0.940 1.00 52.41 C ATOM 542 O GLU A 36 -1.416 -2.209 -1.336 1.00 0.50 O ATOM 543 CB GLU A 36 -2.246 -5.008 0.352 1.00 23.43 C ATOM 544 CG GLU A 36 -1.524 -6.335 0.177 1.00 55.44 C ATOM 545 CD GLU A 36 -2.396 -7.524 0.528 1.00 21.24 C ATOM 546 OE1 GLU A 36 -3.554 -7.310 0.943 1.00 32.12 O ATOM 547 OE2 GLU A 36 -1.919 -8.670 0.390 1.00 63.24 O ATOM 0 H GLU A 36 -2.404 -2.045 0.739 1.00 31.54 H new ATOM 0 HA GLU A 36 -0.378 -4.120 0.938 1.00 71.22 H new ATOM 0 HB2 GLU A 36 -2.861 -5.055 1.250 1.00 23.43 H new ATOM 0 HB3 GLU A 36 -2.922 -4.858 -0.490 1.00 23.43 H new ATOM 0 HG2 GLU A 36 -1.188 -6.428 -0.856 1.00 55.44 H new ATOM 0 HG3 GLU A 36 -0.633 -6.345 0.804 1.00 55.44 H new ATOM 554 N CYS A 37 -0.186 -4.061 -1.682 1.00 53.13 N ATOM 555 CA CYS A 37 0.208 -3.681 -3.033 1.00 43.43 C ATOM 556 C CYS A 37 -0.579 -4.472 -4.073 1.00 40.20 C ATOM 557 O CYS A 37 -0.979 -5.611 -3.830 1.00 51.41 O ATOM 558 CB CYS A 37 1.708 -3.906 -3.232 1.00 30.23 C ATOM 559 SG CYS A 37 2.184 -5.659 -3.370 1.00 70.50 S ATOM 0 H CYS A 37 0.191 -4.956 -1.370 1.00 53.13 H new ATOM 0 HA CYS A 37 -0.014 -2.622 -3.164 1.00 43.43 H new ATOM 0 HB2 CYS A 37 2.027 -3.382 -4.133 1.00 30.23 H new ATOM 0 HB3 CYS A 37 2.246 -3.459 -2.396 1.00 30.23 H new ATOM 564 N PHE A 38 -0.798 -3.861 -5.234 1.00 3.14 N ATOM 565 CA PHE A 38 -1.537 -4.508 -6.310 1.00 73.42 C ATOM 566 C PHE A 38 -1.289 -3.803 -7.640 1.00 42.12 C ATOM 567 O PHE A 38 -0.792 -2.676 -7.675 1.00 21.30 O ATOM 568 CB PHE A 38 -3.035 -4.516 -5.996 1.00 63.02 C ATOM 569 CG PHE A 38 -3.489 -5.753 -5.276 1.00 72.32 C ATOM 570 CD1 PHE A 38 -3.317 -7.005 -5.845 1.00 50.50 C ATOM 571 CD2 PHE A 38 -4.090 -5.665 -4.031 1.00 1.15 C ATOM 572 CE1 PHE A 38 -3.734 -8.145 -5.185 1.00 25.12 C ATOM 573 CE2 PHE A 38 -4.508 -6.802 -3.365 1.00 42.14 C ATOM 574 CZ PHE A 38 -4.331 -8.043 -3.944 1.00 31.43 C ATOM 0 H PHE A 38 -0.474 -2.919 -5.452 1.00 3.14 H new ATOM 0 HA PHE A 38 -1.184 -5.536 -6.392 1.00 73.42 H new ATOM 0 HB2 PHE A 38 -3.276 -3.643 -5.389 1.00 63.02 H new ATOM 0 HB3 PHE A 38 -3.594 -4.421 -6.927 1.00 63.02 H new ATOM 0 HD1 PHE A 38 -2.852 -7.091 -6.816 1.00 50.50 H new ATOM 0 HD2 PHE A 38 -4.234 -4.697 -3.575 1.00 1.15 H new ATOM 0 HE1 PHE A 38 -3.593 -9.115 -5.639 1.00 25.12 H new ATOM 0 HE2 PHE A 38 -4.972 -6.720 -2.393 1.00 42.14 H new ATOM 0 HZ PHE A 38 -4.659 -8.933 -3.427 1.00 31.43 H new ATOM 584 N TYR A 39 -1.638 -4.473 -8.733 1.00 23.42 N ATOM 585 CA TYR A 39 -1.450 -3.912 -10.066 1.00 61.51 C ATOM 586 C TYR A 39 -2.333 -2.685 -10.270 1.00 23.32 C ATOM 587 O TYR A 39 -3.492 -2.665 -9.857 1.00 4.32 O ATOM 588 CB TYR A 39 -1.765 -4.963 -11.133 1.00 23.50 C ATOM 589 CG TYR A 39 -3.176 -5.500 -11.057 1.00 12.43 C ATOM 590 CD1 TYR A 39 -4.222 -4.852 -11.700 1.00 54.42 C ATOM 591 CD2 TYR A 39 -3.463 -6.656 -10.341 1.00 50.14 C ATOM 592 CE1 TYR A 39 -5.514 -5.338 -11.632 1.00 11.24 C ATOM 593 CE2 TYR A 39 -4.751 -7.150 -10.270 1.00 24.33 C ATOM 594 CZ TYR A 39 -5.773 -6.487 -10.915 1.00 71.05 C ATOM 595 OH TYR A 39 -7.057 -6.975 -10.847 1.00 72.40 O ATOM 0 H TYR A 39 -2.052 -5.405 -8.722 1.00 23.42 H new ATOM 0 HA TYR A 39 -0.408 -3.607 -10.161 1.00 61.51 H new ATOM 0 HB2 TYR A 39 -1.604 -4.527 -12.119 1.00 23.50 H new ATOM 0 HB3 TYR A 39 -1.064 -5.792 -11.033 1.00 23.50 H new ATOM 0 HD1 TYR A 39 -4.023 -3.952 -12.263 1.00 54.42 H new ATOM 0 HD2 TYR A 39 -2.666 -7.177 -9.832 1.00 50.14 H new ATOM 0 HE1 TYR A 39 -6.316 -4.821 -12.138 1.00 11.24 H new ATOM 0 HE2 TYR A 39 -4.956 -8.051 -9.712 1.00 24.33 H new ATOM 0 HH TYR A 39 -7.069 -7.791 -10.304 1.00 72.40 H new ATOM 605 N ASP A 40 -1.774 -1.664 -10.910 1.00 13.41 N ATOM 606 CA ASP A 40 -2.510 -0.431 -11.172 1.00 64.41 C ATOM 607 C ASP A 40 -3.141 -0.459 -12.560 1.00 70.34 C ATOM 608 O ASP A 40 -3.074 -1.468 -13.263 1.00 22.15 O ATOM 609 CB ASP A 40 -1.582 0.777 -11.045 1.00 4.32 C ATOM 610 CG ASP A 40 -2.259 1.960 -10.379 1.00 70.22 C ATOM 611 OD1 ASP A 40 -3.093 1.734 -9.478 1.00 55.42 O ATOM 612 OD2 ASP A 40 -1.955 3.110 -10.760 1.00 12.23 O ATOM 0 H ASP A 40 -0.815 -1.665 -11.257 1.00 13.41 H new ATOM 0 HA ASP A 40 -3.306 -0.348 -10.433 1.00 64.41 H new ATOM 0 HB2 ASP A 40 -0.700 0.495 -10.469 1.00 4.32 H new ATOM 0 HB3 ASP A 40 -1.235 1.071 -12.036 1.00 4.32 H new ATOM 617 N GLU A 41 -3.756 0.654 -12.948 1.00 65.44 N ATOM 618 CA GLU A 41 -4.401 0.754 -14.252 1.00 51.51 C ATOM 619 C GLU A 41 -3.371 0.682 -15.375 1.00 75.44 C ATOM 620 O GLU A 41 -3.697 0.335 -16.511 1.00 50.32 O ATOM 621 CB GLU A 41 -5.192 2.060 -14.354 1.00 11.42 C ATOM 622 CG GLU A 41 -4.316 3.294 -14.496 1.00 71.14 C ATOM 623 CD GLU A 41 -5.101 4.585 -14.366 1.00 34.40 C ATOM 624 OE1 GLU A 41 -5.294 5.048 -13.223 1.00 3.42 O ATOM 625 OE2 GLU A 41 -5.523 5.130 -15.407 1.00 75.12 O ATOM 0 H GLU A 41 -3.821 1.498 -12.379 1.00 65.44 H new ATOM 0 HA GLU A 41 -5.086 -0.087 -14.356 1.00 51.51 H new ATOM 0 HB2 GLU A 41 -5.864 2.002 -15.210 1.00 11.42 H new ATOM 0 HB3 GLU A 41 -5.815 2.168 -13.466 1.00 11.42 H new ATOM 0 HG2 GLU A 41 -3.535 3.270 -13.736 1.00 71.14 H new ATOM 0 HG3 GLU A 41 -3.818 3.272 -15.465 1.00 71.14 H new ATOM 632 N LYS A 42 -2.125 1.012 -15.051 1.00 54.12 N ATOM 633 CA LYS A 42 -1.046 0.985 -16.031 1.00 23.41 C ATOM 634 C LYS A 42 -0.183 -0.261 -15.855 1.00 4.55 C ATOM 635 O LYS A 42 0.999 -0.262 -16.197 1.00 42.05 O ATOM 636 CB LYS A 42 -0.181 2.240 -15.902 1.00 43.53 C ATOM 637 CG LYS A 42 -0.942 3.531 -16.150 1.00 20.31 C ATOM 638 CD LYS A 42 -1.295 3.698 -17.619 1.00 23.34 C ATOM 639 CE LYS A 42 -1.910 5.061 -17.893 1.00 52.13 C ATOM 640 NZ LYS A 42 -3.377 5.070 -17.631 1.00 5.22 N ATOM 0 H LYS A 42 -1.838 1.302 -14.116 1.00 54.12 H new ATOM 0 HA LYS A 42 -1.492 0.959 -17.025 1.00 23.41 H new ATOM 0 HB2 LYS A 42 0.254 2.270 -14.903 1.00 43.53 H new ATOM 0 HB3 LYS A 42 0.647 2.175 -16.608 1.00 43.53 H new ATOM 0 HG2 LYS A 42 -1.854 3.537 -15.553 1.00 20.31 H new ATOM 0 HG3 LYS A 42 -0.340 4.378 -15.821 1.00 20.31 H new ATOM 0 HD2 LYS A 42 -0.398 3.574 -18.226 1.00 23.34 H new ATOM 0 HD3 LYS A 42 -1.993 2.916 -17.918 1.00 23.34 H new ATOM 0 HE2 LYS A 42 -1.425 5.811 -17.268 1.00 52.13 H new ATOM 0 HE3 LYS A 42 -1.724 5.342 -18.930 1.00 52.13 H new ATOM 0 HZ1 LYS A 42 -3.809 5.889 -18.104 1.00 5.22 H new ATOM 0 HZ2 LYS A 42 -3.801 4.194 -17.999 1.00 5.22 H new ATOM 0 HZ3 LYS A 42 -3.546 5.133 -16.607 1.00 5.22 H new ATOM 654 N ARG A 43 -0.782 -1.319 -15.319 1.00 62.44 N ATOM 655 CA ARG A 43 -0.068 -2.571 -15.098 1.00 62.45 C ATOM 656 C ARG A 43 1.167 -2.346 -14.231 1.00 2.23 C ATOM 657 O ARG A 43 2.142 -3.093 -14.315 1.00 13.43 O ATOM 658 CB ARG A 43 0.341 -3.192 -16.435 1.00 25.43 C ATOM 659 CG ARG A 43 -0.755 -4.022 -17.082 1.00 25.44 C ATOM 660 CD ARG A 43 -0.912 -5.370 -16.394 1.00 75.13 C ATOM 661 NE ARG A 43 -1.647 -6.323 -17.222 1.00 31.32 N ATOM 662 CZ ARG A 43 -1.924 -7.566 -16.840 1.00 43.15 C ATOM 663 NH1 ARG A 43 -1.530 -8.002 -15.652 1.00 72.01 N ATOM 664 NH2 ARG A 43 -2.597 -8.374 -17.649 1.00 41.25 N ATOM 0 H ARG A 43 -1.760 -1.334 -15.030 1.00 62.44 H new ATOM 0 HA ARG A 43 -0.737 -3.255 -14.577 1.00 62.45 H new ATOM 0 HB2 ARG A 43 0.635 -2.397 -17.120 1.00 25.43 H new ATOM 0 HB3 ARG A 43 1.218 -3.821 -16.281 1.00 25.43 H new ATOM 0 HG2 ARG A 43 -1.699 -3.478 -17.039 1.00 25.44 H new ATOM 0 HG3 ARG A 43 -0.523 -4.175 -18.136 1.00 25.44 H new ATOM 0 HD2 ARG A 43 0.073 -5.775 -16.161 1.00 75.13 H new ATOM 0 HD3 ARG A 43 -1.433 -5.235 -15.446 1.00 75.13 H new ATOM 0 HE ARG A 43 -1.965 -6.019 -18.142 1.00 31.32 H new ATOM 0 HH11 ARG A 43 -1.013 -7.383 -15.028 1.00 72.01 H new ATOM 0 HH12 ARG A 43 -1.744 -8.956 -15.362 1.00 72.01 H new ATOM 0 HH21 ARG A 43 -2.902 -8.042 -18.564 1.00 41.25 H new ATOM 0 HH22 ARG A 43 -2.810 -9.328 -17.356 1.00 41.25 H new ATOM 678 N ASN A 44 1.118 -1.312 -13.398 1.00 24.14 N ATOM 679 CA ASN A 44 2.233 -0.988 -12.515 1.00 30.11 C ATOM 680 C ASN A 44 1.951 -1.454 -11.090 1.00 5.44 C ATOM 681 O ASN A 44 0.921 -1.116 -10.505 1.00 43.14 O ATOM 682 CB ASN A 44 2.499 0.518 -12.527 1.00 2.41 C ATOM 683 CG ASN A 44 3.033 1.001 -13.863 1.00 14.14 C ATOM 684 OD1 ASN A 44 3.524 0.211 -14.669 1.00 31.42 O ATOM 685 ND2 ASN A 44 2.937 2.303 -14.103 1.00 2.54 N ATOM 0 H ASN A 44 0.318 -0.684 -13.316 1.00 24.14 H new ATOM 0 HA ASN A 44 3.117 -1.509 -12.881 1.00 30.11 H new ATOM 0 HB2 ASN A 44 1.576 1.049 -12.294 1.00 2.41 H new ATOM 0 HB3 ASN A 44 3.215 0.764 -11.742 1.00 2.41 H new ATOM 0 HD21 ASN A 44 3.278 2.685 -14.985 1.00 2.54 H new ATOM 0 HD22 ASN A 44 2.522 2.921 -13.405 1.00 2.54 H new ATOM 692 N LEU A 45 2.874 -2.232 -10.534 1.00 44.20 N ATOM 693 CA LEU A 45 2.727 -2.745 -9.176 1.00 43.22 C ATOM 694 C LEU A 45 3.193 -1.715 -8.152 1.00 72.14 C ATOM 695 O LEU A 45 4.345 -1.283 -8.172 1.00 65.34 O ATOM 696 CB LEU A 45 3.522 -4.042 -9.011 1.00 41.51 C ATOM 697 CG LEU A 45 3.475 -5.013 -10.191 1.00 55.11 C ATOM 698 CD1 LEU A 45 4.393 -6.199 -9.942 1.00 71.13 C ATOM 699 CD2 LEU A 45 2.048 -5.483 -10.437 1.00 21.13 C ATOM 0 H LEU A 45 3.732 -2.521 -11.003 1.00 44.20 H new ATOM 0 HA LEU A 45 1.670 -2.950 -9.003 1.00 43.22 H new ATOM 0 HB2 LEU A 45 4.564 -3.784 -8.820 1.00 41.51 H new ATOM 0 HB3 LEU A 45 3.154 -4.560 -8.125 1.00 41.51 H new ATOM 0 HG LEU A 45 3.824 -4.491 -11.082 1.00 55.11 H new ATOM 0 HD11 LEU A 45 4.347 -6.880 -10.792 1.00 71.13 H new ATOM 0 HD12 LEU A 45 5.417 -5.846 -9.815 1.00 71.13 H new ATOM 0 HD13 LEU A 45 4.075 -6.722 -9.040 1.00 71.13 H new ATOM 0 HD21 LEU A 45 2.033 -6.173 -11.280 1.00 21.13 H new ATOM 0 HD22 LEU A 45 1.673 -5.989 -9.547 1.00 21.13 H new ATOM 0 HD23 LEU A 45 1.415 -4.624 -10.660 1.00 21.13 H new ATOM 711 N GLN A 46 2.291 -1.328 -7.257 1.00 14.21 N ATOM 712 CA GLN A 46 2.611 -0.350 -6.224 1.00 35.44 C ATOM 713 C GLN A 46 1.923 -0.703 -4.909 1.00 34.22 C ATOM 714 O GLN A 46 0.989 -1.505 -4.880 1.00 52.31 O ATOM 715 CB GLN A 46 2.192 1.051 -6.671 1.00 11.23 C ATOM 716 CG GLN A 46 2.702 1.426 -8.054 1.00 21.02 C ATOM 717 CD GLN A 46 4.194 1.690 -8.074 1.00 22.21 C ATOM 718 OE1 GLN A 46 4.928 1.241 -7.193 1.00 32.43 O ATOM 719 NE2 GLN A 46 4.652 2.423 -9.082 1.00 31.25 N ATOM 0 H GLN A 46 1.333 -1.676 -7.226 1.00 14.21 H new ATOM 0 HA GLN A 46 3.689 -0.366 -6.066 1.00 35.44 H new ATOM 0 HB2 GLN A 46 1.104 1.115 -6.664 1.00 11.23 H new ATOM 0 HB3 GLN A 46 2.559 1.779 -5.948 1.00 11.23 H new ATOM 0 HG2 GLN A 46 2.470 0.622 -8.753 1.00 21.02 H new ATOM 0 HG3 GLN A 46 2.175 2.314 -8.403 1.00 21.02 H new ATOM 0 HE21 GLN A 46 4.008 2.775 -9.790 1.00 31.25 H new ATOM 0 HE22 GLN A 46 5.648 2.634 -9.148 1.00 31.25 H new ATOM 728 N CYS A 47 2.390 -0.100 -3.821 1.00 63.21 N ATOM 729 CA CYS A 47 1.823 -0.350 -2.502 1.00 33.01 C ATOM 730 C CYS A 47 0.765 0.694 -2.158 1.00 55.31 C ATOM 731 O CYS A 47 1.081 1.866 -1.946 1.00 74.00 O ATOM 732 CB CYS A 47 2.923 -0.346 -1.440 1.00 21.22 C ATOM 733 SG CYS A 47 2.391 -0.971 0.186 1.00 35.51 S ATOM 0 H CYS A 47 3.162 0.567 -3.827 1.00 63.21 H new ATOM 0 HA CYS A 47 1.349 -1.331 -2.519 1.00 33.01 H new ATOM 0 HB2 CYS A 47 3.757 -0.951 -1.794 1.00 21.22 H new ATOM 0 HB3 CYS A 47 3.295 0.672 -1.322 1.00 21.22 H new ATOM 738 N ILE A 48 -0.491 0.263 -2.105 1.00 41.04 N ATOM 739 CA ILE A 48 -1.594 1.160 -1.787 1.00 1.33 C ATOM 740 C ILE A 48 -2.094 0.932 -0.364 1.00 35.53 C ATOM 741 O ILE A 48 -2.066 -0.190 0.143 1.00 23.03 O ATOM 742 CB ILE A 48 -2.768 0.979 -2.766 1.00 14.10 C ATOM 743 CG1 ILE A 48 -2.273 1.063 -4.212 1.00 10.14 C ATOM 744 CG2 ILE A 48 -3.841 2.027 -2.506 1.00 65.43 C ATOM 745 CD1 ILE A 48 -2.065 -0.288 -4.858 1.00 1.21 C ATOM 0 H ILE A 48 -0.770 -0.703 -2.278 1.00 41.04 H new ATOM 0 HA ILE A 48 -1.210 2.176 -1.877 1.00 1.33 H new ATOM 0 HB ILE A 48 -3.205 -0.007 -2.608 1.00 14.10 H new ATOM 0 HG12 ILE A 48 -2.992 1.632 -4.801 1.00 10.14 H new ATOM 0 HG13 ILE A 48 -1.334 1.616 -4.235 1.00 10.14 H new ATOM 0 HG21 ILE A 48 -4.664 1.886 -3.206 1.00 65.43 H new ATOM 0 HG22 ILE A 48 -4.210 1.924 -1.486 1.00 65.43 H new ATOM 0 HG23 ILE A 48 -3.417 3.022 -2.640 1.00 65.43 H new ATOM 0 HD11 ILE A 48 -1.714 -0.152 -5.881 1.00 1.21 H new ATOM 0 HD12 ILE A 48 -1.323 -0.852 -4.292 1.00 1.21 H new ATOM 0 HD13 ILE A 48 -3.007 -0.836 -4.867 1.00 1.21 H new ATOM 757 N CYS A 49 -2.553 2.003 0.274 1.00 34.14 N ATOM 758 CA CYS A 49 -3.061 1.921 1.639 1.00 34.31 C ATOM 759 C CYS A 49 -4.536 2.308 1.693 1.00 33.24 C ATOM 760 O CYS A 49 -4.959 3.278 1.063 1.00 31.43 O ATOM 761 CB CYS A 49 -2.250 2.830 2.563 1.00 42.13 C ATOM 762 SG CYS A 49 -0.447 2.712 2.328 1.00 62.24 S ATOM 0 H CYS A 49 -2.584 2.938 -0.132 1.00 34.14 H new ATOM 0 HA CYS A 49 -2.961 0.889 1.977 1.00 34.31 H new ATOM 0 HB2 CYS A 49 -2.560 3.863 2.402 1.00 42.13 H new ATOM 0 HB3 CYS A 49 -2.488 2.583 3.598 1.00 42.13 H new ATOM 767 N ASP A 50 -5.315 1.544 2.452 1.00 64.33 N ATOM 768 CA ASP A 50 -6.742 1.807 2.591 1.00 74.43 C ATOM 769 C ASP A 50 -7.080 2.238 4.015 1.00 64.11 C ATOM 770 O ASP A 50 -6.832 1.504 4.971 1.00 33.21 O ATOM 771 CB ASP A 50 -7.551 0.563 2.216 1.00 11.15 C ATOM 772 CG ASP A 50 -6.979 -0.157 1.011 1.00 52.33 C ATOM 773 OD1 ASP A 50 -7.211 0.310 -0.125 1.00 72.32 O ATOM 774 OD2 ASP A 50 -6.300 -1.187 1.202 1.00 22.34 O ATOM 0 H ASP A 50 -4.982 0.738 2.980 1.00 64.33 H new ATOM 0 HA ASP A 50 -7.004 2.619 1.913 1.00 74.43 H new ATOM 0 HB2 ASP A 50 -7.577 -0.120 3.065 1.00 11.15 H new ATOM 0 HB3 ASP A 50 -8.581 0.852 2.008 1.00 11.15 H new ATOM 779 N TYR A 51 -7.645 3.432 4.147 1.00 12.04 N ATOM 780 CA TYR A 51 -8.012 3.963 5.454 1.00 14.11 C ATOM 781 C TYR A 51 -9.528 4.060 5.597 1.00 73.51 C ATOM 782 O TYR A 51 -10.194 4.746 4.820 1.00 31.24 O ATOM 783 CB TYR A 51 -7.380 5.340 5.666 1.00 15.20 C ATOM 784 CG TYR A 51 -7.496 5.848 7.085 1.00 20.04 C ATOM 785 CD1 TYR A 51 -6.559 5.495 8.048 1.00 43.20 C ATOM 786 CD2 TYR A 51 -8.542 6.680 7.463 1.00 22.01 C ATOM 787 CE1 TYR A 51 -6.660 5.956 9.347 1.00 75.32 C ATOM 788 CE2 TYR A 51 -8.651 7.147 8.759 1.00 23.43 C ATOM 789 CZ TYR A 51 -7.708 6.782 9.696 1.00 1.14 C ATOM 790 OH TYR A 51 -7.813 7.244 10.989 1.00 62.41 O ATOM 0 H TYR A 51 -7.859 4.051 3.365 1.00 12.04 H new ATOM 0 HA TYR A 51 -7.636 3.278 6.214 1.00 14.11 H new ATOM 0 HB2 TYR A 51 -6.326 5.293 5.391 1.00 15.20 H new ATOM 0 HB3 TYR A 51 -7.853 6.055 4.993 1.00 15.20 H new ATOM 0 HD1 TYR A 51 -5.737 4.849 7.777 1.00 43.20 H new ATOM 0 HD2 TYR A 51 -9.283 6.967 6.731 1.00 22.01 H new ATOM 0 HE1 TYR A 51 -5.923 5.671 10.084 1.00 75.32 H new ATOM 0 HE2 TYR A 51 -9.470 7.794 9.036 1.00 23.43 H new ATOM 0 HH TYR A 51 -8.606 7.815 11.069 1.00 62.41 H new ATOM 800 N CYS A 52 -10.068 3.367 6.594 1.00 1.15 N ATOM 801 CA CYS A 52 -11.504 3.373 6.841 1.00 14.31 C ATOM 802 C CYS A 52 -11.801 3.283 8.335 1.00 5.13 C ATOM 803 O CYS A 52 -11.291 2.401 9.026 1.00 12.04 O ATOM 804 CB CYS A 52 -12.174 2.210 6.105 1.00 12.52 C ATOM 805 SG CYS A 52 -13.914 2.515 5.662 1.00 74.44 S ATOM 0 H CYS A 52 -9.531 2.793 7.245 1.00 1.15 H new ATOM 0 HA CYS A 52 -11.908 4.313 6.465 1.00 14.31 H new ATOM 0 HB2 CYS A 52 -11.611 1.996 5.196 1.00 12.52 H new ATOM 0 HB3 CYS A 52 -12.120 1.319 6.730 1.00 12.52 H new ATOM 0 HG CYS A 52 -14.392 1.477 5.042 1.00 74.44 H new