USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 475 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 49 THR OG1 : rot -60:sc= 0.61 USER MOD Set 1.2: A 74 THR OG1 : rot 85:sc= 1.86 USER MOD Set 2.1: A 18 SER OG : rot -166:sc= 1.13 USER MOD Set 2.2: A 46 SER OG : rot -163:sc= 2.2 USER MOD Set 2.3: A 47 HIS : no HE2:sc= 0.391 K(o=3.7,f=-7.5!) USER MOD Set 3.1: A 22 THR OG1 : rot 160:sc= 0.492 USER MOD Set 3.2: A 60 LYS NZ :NH3+ -161:sc= 1.58 (180deg=0.616) USER MOD Single : A 15 ASN : amide:sc= -0.325 K(o=-0.32,f=-6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 1.2 K(o=1.2,f=-7.3!) USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= -0.079 (180deg=-0.378) USER MOD Single : A 30 SER OG : rot -28:sc= 0.0963 USER MOD Single : A 31 SER OG : rot 180:sc= 0.263 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.351 K(o=-0.35,f=-3.1!) USER MOD Single : A 43 LYS NZ :NH3+ -162:sc= -0.0681 (180deg=-0.408) USER MOD Single : A 48 TYR OH : rot 58:sc= -0.0175 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0.933 K(o=0.93,f=-5.6!) USER MOD Single : A 53 LYS NZ :NH3+ 161:sc= -0.0532 (180deg=-0.4) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 67 TYR OH : rot 2:sc= 0.164 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 MET CE :methyl 156:sc= -0.0216 (180deg=-1.1) USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N ASN A 15 11.772 -1.211 2.978 1.00 0.68 N ATOM 67 CA ASN A 15 11.958 -1.072 1.543 1.00 0.59 C ATOM 68 C ASN A 15 11.331 -2.267 0.838 1.00 0.47 C ATOM 69 O ASN A 15 11.959 -2.939 0.018 1.00 0.46 O ATOM 70 CB ASN A 15 13.450 -0.942 1.191 1.00 0.71 C ATOM 71 CG ASN A 15 14.344 -1.912 1.950 1.00 1.48 C ATOM 72 OD1 ASN A 15 13.914 -2.979 2.388 1.00 2.06 O ATOM 73 ND2 ASN A 15 15.605 -1.544 2.108 1.00 2.23 N ATOM 0 HA ASN A 15 11.465 -0.160 1.205 1.00 0.59 H new ATOM 0 HB2 ASN A 15 13.577 -1.106 0.121 1.00 0.71 H new ATOM 0 HB3 ASN A 15 13.776 0.077 1.399 1.00 0.71 H new ATOM 0 HD21 ASN A 15 16.255 -2.152 2.606 1.00 2.23 H new ATOM 0 HD22 ASN A 15 15.927 -0.652 1.732 1.00 2.23 H new ATOM 80 N ILE A 16 10.078 -2.527 1.186 1.00 0.46 N ATOM 81 CA ILE A 16 9.355 -3.683 0.682 1.00 0.46 C ATOM 82 C ILE A 16 8.056 -3.236 0.024 1.00 0.47 C ATOM 83 O ILE A 16 7.087 -2.876 0.702 1.00 0.57 O ATOM 84 CB ILE A 16 9.049 -4.727 1.802 1.00 0.56 C ATOM 85 CG1 ILE A 16 10.297 -5.540 2.173 1.00 0.72 C ATOM 86 CG2 ILE A 16 7.936 -5.682 1.375 1.00 0.58 C ATOM 87 CD1 ILE A 16 11.347 -4.769 2.938 1.00 0.77 C ATOM 0 H ILE A 16 9.537 -1.943 1.824 1.00 0.46 H new ATOM 0 HA ILE A 16 9.996 -4.171 -0.052 1.00 0.46 H new ATOM 0 HB ILE A 16 8.724 -4.164 2.677 1.00 0.56 H new ATOM 0 HG12 ILE A 16 9.990 -6.400 2.769 1.00 0.72 H new ATOM 0 HG13 ILE A 16 10.745 -5.930 1.259 1.00 0.72 H new ATOM 0 HG21 ILE A 16 7.744 -6.398 2.174 1.00 0.58 H new ATOM 0 HG22 ILE A 16 7.028 -5.114 1.171 1.00 0.58 H new ATOM 0 HG23 ILE A 16 8.240 -6.216 0.475 1.00 0.58 H new ATOM 0 HD11 ILE A 16 12.191 -5.423 3.157 1.00 0.77 H new ATOM 0 HD12 ILE A 16 11.688 -3.925 2.338 1.00 0.77 H new ATOM 0 HD13 ILE A 16 10.921 -4.402 3.872 1.00 0.77 H new ATOM 99 N GLY A 17 8.056 -3.230 -1.295 1.00 0.41 N ATOM 100 CA GLY A 17 6.858 -2.918 -2.039 1.00 0.44 C ATOM 101 C GLY A 17 6.079 -4.168 -2.378 1.00 0.37 C ATOM 102 O GLY A 17 6.540 -5.281 -2.111 1.00 0.35 O ATOM 0 H GLY A 17 8.873 -3.438 -1.870 1.00 0.41 H new ATOM 0 HA2 GLY A 17 6.231 -2.243 -1.456 1.00 0.44 H new ATOM 0 HA3 GLY A 17 7.124 -2.393 -2.956 1.00 0.44 H new ATOM 106 N SER A 18 4.907 -4.005 -2.969 1.00 0.39 N ATOM 107 CA SER A 18 4.107 -5.145 -3.356 1.00 0.32 C ATOM 108 C SER A 18 3.663 -5.029 -4.807 1.00 0.37 C ATOM 109 O SER A 18 3.206 -3.978 -5.250 1.00 0.45 O ATOM 110 CB SER A 18 2.893 -5.302 -2.435 1.00 0.32 C ATOM 111 OG SER A 18 2.268 -6.561 -2.636 1.00 1.00 O ATOM 0 H SER A 18 4.494 -3.098 -3.188 1.00 0.39 H new ATOM 0 HA SER A 18 4.727 -6.036 -3.257 1.00 0.32 H new ATOM 0 HB2 SER A 18 3.205 -5.208 -1.395 1.00 0.32 H new ATOM 0 HB3 SER A 18 2.179 -4.501 -2.627 1.00 0.32 H new ATOM 0 HG SER A 18 1.386 -6.560 -2.210 1.00 1.00 H new ATOM 117 N LYS A 19 3.807 -6.124 -5.540 1.00 0.39 N ATOM 118 CA LYS A 19 3.450 -6.170 -6.943 1.00 0.49 C ATOM 119 C LYS A 19 1.971 -6.466 -7.141 1.00 0.38 C ATOM 120 O LYS A 19 1.493 -6.547 -8.271 1.00 0.41 O ATOM 121 CB LYS A 19 4.282 -7.228 -7.640 1.00 0.69 C ATOM 122 CG LYS A 19 5.603 -6.715 -8.179 1.00 0.96 C ATOM 123 CD LYS A 19 5.402 -5.708 -9.298 1.00 1.10 C ATOM 124 CE LYS A 19 6.726 -5.126 -9.760 1.00 1.75 C ATOM 125 NZ LYS A 19 6.556 -4.211 -10.919 1.00 2.49 N ATOM 0 H LYS A 19 4.175 -7.003 -5.175 1.00 0.39 H new ATOM 0 HA LYS A 19 3.651 -5.189 -7.374 1.00 0.49 H new ATOM 0 HB2 LYS A 19 4.477 -8.041 -6.941 1.00 0.69 H new ATOM 0 HB3 LYS A 19 3.703 -7.647 -8.463 1.00 0.69 H new ATOM 0 HG2 LYS A 19 6.170 -6.253 -7.371 1.00 0.96 H new ATOM 0 HG3 LYS A 19 6.196 -7.553 -8.546 1.00 0.96 H new ATOM 0 HD2 LYS A 19 4.901 -6.189 -10.138 1.00 1.10 H new ATOM 0 HD3 LYS A 19 4.749 -4.905 -8.955 1.00 1.10 H new ATOM 0 HE2 LYS A 19 7.192 -4.585 -8.936 1.00 1.75 H new ATOM 0 HE3 LYS A 19 7.403 -5.936 -10.033 1.00 1.75 H new ATOM 0 HZ1 LYS A 19 7.483 -3.835 -11.203 1.00 2.49 H new ATOM 0 HZ2 LYS A 19 6.135 -4.733 -11.714 1.00 2.49 H new ATOM 0 HZ3 LYS A 19 5.931 -3.424 -10.651 1.00 2.49 H new ATOM 139 N ALA A 20 1.263 -6.643 -6.036 1.00 0.31 N ATOM 140 CA ALA A 20 -0.176 -6.876 -6.070 1.00 0.26 C ATOM 141 C ALA A 20 -0.885 -5.738 -6.785 1.00 0.21 C ATOM 142 O ALA A 20 -0.459 -4.585 -6.707 1.00 0.27 O ATOM 143 CB ALA A 20 -0.718 -7.019 -4.659 1.00 0.23 C ATOM 0 H ALA A 20 1.663 -6.630 -5.098 1.00 0.31 H new ATOM 0 HA ALA A 20 -0.361 -7.800 -6.617 1.00 0.26 H new ATOM 0 HB1 ALA A 20 -1.793 -7.193 -4.698 1.00 0.23 H new ATOM 0 HB2 ALA A 20 -0.232 -7.861 -4.166 1.00 0.23 H new ATOM 0 HB3 ALA A 20 -0.518 -6.106 -4.098 1.00 0.23 H new ATOM 149 N GLN A 21 -1.966 -6.063 -7.468 1.00 0.24 N ATOM 150 CA GLN A 21 -2.695 -5.094 -8.244 1.00 0.25 C ATOM 151 C GLN A 21 -3.417 -4.100 -7.339 1.00 0.21 C ATOM 152 O GLN A 21 -4.196 -4.485 -6.460 1.00 0.23 O ATOM 153 CB GLN A 21 -3.680 -5.820 -9.156 1.00 0.33 C ATOM 154 CG GLN A 21 -4.819 -4.949 -9.629 1.00 1.08 C ATOM 155 CD GLN A 21 -5.779 -5.676 -10.545 1.00 1.45 C ATOM 156 OE1 GLN A 21 -6.737 -6.299 -10.090 1.00 1.96 O ATOM 157 NE2 GLN A 21 -5.539 -5.591 -11.843 1.00 1.95 N ATOM 0 H GLN A 21 -2.358 -7.004 -7.497 1.00 0.24 H new ATOM 0 HA GLN A 21 -1.995 -4.525 -8.855 1.00 0.25 H new ATOM 0 HB2 GLN A 21 -3.144 -6.205 -10.023 1.00 0.33 H new ATOM 0 HB3 GLN A 21 -4.088 -6.680 -8.625 1.00 0.33 H new ATOM 0 HG2 GLN A 21 -5.365 -4.573 -8.764 1.00 1.08 H new ATOM 0 HG3 GLN A 21 -4.414 -4.082 -10.151 1.00 1.08 H new ATOM 0 HE21 GLN A 21 -4.733 -5.064 -12.179 1.00 1.95 H new ATOM 0 HE22 GLN A 21 -6.160 -6.052 -12.508 1.00 1.95 H new ATOM 166 N THR A 22 -3.121 -2.825 -7.543 1.00 0.22 N ATOM 167 CA THR A 22 -3.800 -1.750 -6.842 1.00 0.22 C ATOM 168 C THR A 22 -5.271 -1.746 -7.253 1.00 0.24 C ATOM 169 O THR A 22 -5.592 -1.937 -8.427 1.00 0.29 O ATOM 170 CB THR A 22 -3.143 -0.398 -7.185 1.00 0.26 C ATOM 171 OG1 THR A 22 -1.755 -0.612 -7.481 1.00 0.57 O ATOM 172 CG2 THR A 22 -3.240 0.593 -6.035 1.00 0.28 C ATOM 0 H THR A 22 -2.405 -2.509 -8.197 1.00 0.22 H new ATOM 0 HA THR A 22 -3.723 -1.904 -5.766 1.00 0.22 H new ATOM 0 HB THR A 22 -3.673 0.018 -8.042 1.00 0.26 H new ATOM 0 HG1 THR A 22 -1.410 0.146 -7.997 1.00 0.57 H new ATOM 0 HG21 THR A 22 -2.764 1.531 -6.322 1.00 0.28 H new ATOM 0 HG22 THR A 22 -4.288 0.775 -5.799 1.00 0.28 H new ATOM 0 HG23 THR A 22 -2.737 0.184 -5.159 1.00 0.28 H new ATOM 180 N ILE A 23 -6.156 -1.541 -6.287 1.00 0.23 N ATOM 181 CA ILE A 23 -7.596 -1.704 -6.499 1.00 0.28 C ATOM 182 C ILE A 23 -8.152 -0.634 -7.432 1.00 0.36 C ATOM 183 O ILE A 23 -9.299 -0.715 -7.878 1.00 0.43 O ATOM 184 CB ILE A 23 -8.354 -1.657 -5.163 1.00 0.28 C ATOM 185 CG1 ILE A 23 -7.506 -2.327 -4.097 1.00 0.22 C ATOM 186 CG2 ILE A 23 -9.710 -2.346 -5.267 1.00 0.34 C ATOM 187 CD1 ILE A 23 -8.256 -2.640 -2.836 1.00 0.26 C ATOM 0 H ILE A 23 -5.903 -1.259 -5.340 1.00 0.23 H new ATOM 0 HA ILE A 23 -7.741 -2.679 -6.964 1.00 0.28 H new ATOM 0 HB ILE A 23 -8.537 -0.616 -4.898 1.00 0.28 H new ATOM 0 HG12 ILE A 23 -7.093 -3.251 -4.502 1.00 0.22 H new ATOM 0 HG13 ILE A 23 -6.663 -1.679 -3.856 1.00 0.22 H new ATOM 0 HG21 ILE A 23 -10.219 -2.294 -4.305 1.00 0.34 H new ATOM 0 HG22 ILE A 23 -10.314 -1.847 -6.025 1.00 0.34 H new ATOM 0 HG23 ILE A 23 -9.567 -3.390 -5.546 1.00 0.34 H new ATOM 0 HD11 ILE A 23 -7.584 -3.117 -2.122 1.00 0.26 H new ATOM 0 HD12 ILE A 23 -8.646 -1.717 -2.406 1.00 0.26 H new ATOM 0 HD13 ILE A 23 -9.083 -3.313 -3.062 1.00 0.26 H new ATOM 199 N GLY A 24 -7.335 0.358 -7.738 1.00 0.38 N ATOM 200 CA GLY A 24 -7.774 1.418 -8.616 1.00 0.45 C ATOM 201 C GLY A 24 -6.784 2.552 -8.702 1.00 0.31 C ATOM 202 O GLY A 24 -5.580 2.326 -8.835 1.00 0.34 O ATOM 0 H GLY A 24 -6.378 0.449 -7.396 1.00 0.38 H new ATOM 0 HA2 GLY A 24 -7.942 1.012 -9.613 1.00 0.45 H new ATOM 0 HA3 GLY A 24 -8.731 1.803 -8.264 1.00 0.45 H new ATOM 206 N GLU A 25 -7.301 3.767 -8.613 1.00 0.26 N ATOM 207 CA GLU A 25 -6.489 4.971 -8.722 1.00 0.29 C ATOM 208 C GLU A 25 -5.469 5.046 -7.598 1.00 0.25 C ATOM 209 O GLU A 25 -5.755 4.672 -6.460 1.00 0.32 O ATOM 210 CB GLU A 25 -7.382 6.209 -8.675 1.00 0.46 C ATOM 211 CG GLU A 25 -8.415 6.253 -9.782 1.00 1.30 C ATOM 212 CD GLU A 25 -9.421 7.364 -9.584 1.00 1.45 C ATOM 213 OE1 GLU A 25 -10.450 7.130 -8.911 1.00 2.04 O ATOM 214 OE2 GLU A 25 -9.192 8.477 -10.100 1.00 1.33 O ATOM 0 H GLU A 25 -8.294 3.948 -8.463 1.00 0.26 H new ATOM 0 HA GLU A 25 -5.959 4.934 -9.674 1.00 0.29 H new ATOM 0 HB2 GLU A 25 -7.892 6.243 -7.712 1.00 0.46 H new ATOM 0 HB3 GLU A 25 -6.757 7.100 -8.737 1.00 0.46 H new ATOM 0 HG2 GLU A 25 -7.912 6.387 -10.740 1.00 1.30 H new ATOM 0 HG3 GLU A 25 -8.937 5.297 -9.827 1.00 1.30 H new ATOM 221 N VAL A 26 -4.283 5.528 -7.925 1.00 0.23 N ATOM 222 CA VAL A 26 -3.238 5.702 -6.937 1.00 0.20 C ATOM 223 C VAL A 26 -3.182 7.150 -6.483 1.00 0.22 C ATOM 224 O VAL A 26 -2.673 8.020 -7.192 1.00 0.24 O ATOM 225 CB VAL A 26 -1.863 5.284 -7.485 1.00 0.21 C ATOM 226 CG1 VAL A 26 -0.805 5.388 -6.397 1.00 0.19 C ATOM 227 CG2 VAL A 26 -1.930 3.874 -8.050 1.00 0.26 C ATOM 0 H VAL A 26 -4.021 5.806 -8.871 1.00 0.23 H new ATOM 0 HA VAL A 26 -3.478 5.059 -6.090 1.00 0.20 H new ATOM 0 HB VAL A 26 -1.583 5.961 -8.292 1.00 0.21 H new ATOM 0 HG11 VAL A 26 0.162 5.089 -6.800 1.00 0.19 H new ATOM 0 HG12 VAL A 26 -0.748 6.417 -6.042 1.00 0.19 H new ATOM 0 HG13 VAL A 26 -1.071 4.733 -5.567 1.00 0.19 H new ATOM 0 HG21 VAL A 26 -0.951 3.589 -8.435 1.00 0.26 H new ATOM 0 HG22 VAL A 26 -2.226 3.180 -7.263 1.00 0.26 H new ATOM 0 HG23 VAL A 26 -2.661 3.840 -8.858 1.00 0.26 H new ATOM 237 N LYS A 27 -3.725 7.406 -5.310 1.00 0.28 N ATOM 238 CA LYS A 27 -3.726 8.742 -4.752 1.00 0.33 C ATOM 239 C LYS A 27 -2.608 8.868 -3.733 1.00 0.26 C ATOM 240 O LYS A 27 -2.288 7.909 -3.030 1.00 0.31 O ATOM 241 CB LYS A 27 -5.073 9.045 -4.092 1.00 0.48 C ATOM 242 CG LYS A 27 -6.257 8.994 -5.048 1.00 1.03 C ATOM 243 CD LYS A 27 -6.135 10.040 -6.145 1.00 1.43 C ATOM 244 CE LYS A 27 -7.369 10.072 -7.033 1.00 2.04 C ATOM 245 NZ LYS A 27 -8.600 10.391 -6.264 1.00 2.50 N ATOM 0 H LYS A 27 -4.173 6.702 -4.723 1.00 0.28 H new ATOM 0 HA LYS A 27 -3.566 9.461 -5.555 1.00 0.33 H new ATOM 0 HB2 LYS A 27 -5.239 8.331 -3.285 1.00 0.48 H new ATOM 0 HB3 LYS A 27 -5.029 10.035 -3.637 1.00 0.48 H new ATOM 0 HG2 LYS A 27 -6.322 8.002 -5.496 1.00 1.03 H new ATOM 0 HG3 LYS A 27 -7.181 9.154 -4.493 1.00 1.03 H new ATOM 0 HD2 LYS A 27 -5.984 11.022 -5.696 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -5.255 9.829 -6.753 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -7.230 10.814 -7.820 1.00 2.04 H new ATOM 0 HE3 LYS A 27 -7.488 9.106 -7.523 1.00 2.04 H new ATOM 0 HZ1 LYS A 27 -9.352 10.685 -6.919 1.00 2.50 H new ATOM 0 HZ2 LYS A 27 -8.909 9.549 -5.738 1.00 2.50 H new ATOM 0 HZ3 LYS A 27 -8.402 11.163 -5.596 1.00 2.50 H new ATOM 259 N ARG A 28 -2.001 10.039 -3.663 1.00 0.26 N ATOM 260 CA ARG A 28 -0.919 10.259 -2.724 1.00 0.23 C ATOM 261 C ARG A 28 -1.480 10.485 -1.328 1.00 0.21 C ATOM 262 O ARG A 28 -2.473 11.196 -1.151 1.00 0.29 O ATOM 263 CB ARG A 28 -0.038 11.435 -3.160 1.00 0.31 C ATOM 264 CG ARG A 28 -0.759 12.770 -3.225 1.00 1.25 C ATOM 265 CD ARG A 28 0.179 13.875 -3.673 1.00 1.23 C ATOM 266 NE ARG A 28 1.297 14.061 -2.746 1.00 1.92 N ATOM 267 CZ ARG A 28 2.321 14.884 -2.969 1.00 2.19 C ATOM 268 NH1 ARG A 28 2.366 15.600 -4.087 1.00 1.66 N ATOM 269 NH2 ARG A 28 3.297 14.989 -2.073 1.00 3.25 N ATOM 0 H ARG A 28 -2.237 10.846 -4.241 1.00 0.26 H new ATOM 0 HA ARG A 28 -0.290 9.369 -2.707 1.00 0.23 H new ATOM 0 HB2 ARG A 28 0.799 11.522 -2.468 1.00 0.31 H new ATOM 0 HB3 ARG A 28 0.381 11.214 -4.142 1.00 0.31 H new ATOM 0 HG2 ARG A 28 -1.600 12.700 -3.915 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -1.171 13.013 -2.245 1.00 1.25 H new ATOM 0 HD2 ARG A 28 0.566 13.641 -4.664 1.00 1.23 H new ATOM 0 HD3 ARG A 28 -0.377 14.808 -3.761 1.00 1.23 H new ATOM 0 HE ARG A 28 1.292 13.528 -1.876 1.00 1.92 H new ATOM 0 HH11 ARG A 28 1.617 15.520 -4.775 1.00 1.66 H new ATOM 0 HH12 ARG A 28 3.150 16.230 -4.258 1.00 1.66 H new ATOM 0 HH21 ARG A 28 3.262 14.439 -1.214 1.00 3.25 H new ATOM 0 HH22 ARG A 28 4.081 15.619 -2.244 1.00 3.25 H new ATOM 283 N ALA A 29 -0.854 9.865 -0.344 1.00 0.17 N ATOM 284 CA ALA A 29 -1.320 9.938 1.027 1.00 0.19 C ATOM 285 C ALA A 29 -0.383 10.801 1.856 1.00 0.24 C ATOM 286 O ALA A 29 0.787 10.965 1.518 1.00 0.33 O ATOM 287 CB ALA A 29 -1.435 8.543 1.622 1.00 0.16 C ATOM 0 H ALA A 29 -0.014 9.301 -0.472 1.00 0.17 H new ATOM 0 HA ALA A 29 -2.309 10.396 1.037 1.00 0.19 H new ATOM 0 HB1 ALA A 29 -1.786 8.614 2.652 1.00 0.16 H new ATOM 0 HB2 ALA A 29 -2.143 7.955 1.037 1.00 0.16 H new ATOM 0 HB3 ALA A 29 -0.459 8.058 1.604 1.00 0.16 H new ATOM 293 N SER A 30 -0.918 11.361 2.930 1.00 0.30 N ATOM 294 CA SER A 30 -0.163 12.262 3.788 1.00 0.37 C ATOM 295 C SER A 30 0.777 11.487 4.713 1.00 0.29 C ATOM 296 O SER A 30 1.641 12.072 5.369 1.00 0.42 O ATOM 297 CB SER A 30 -1.136 13.118 4.608 1.00 0.53 C ATOM 298 OG SER A 30 -0.459 14.124 5.343 1.00 1.37 O ATOM 0 H SER A 30 -1.880 11.206 3.230 1.00 0.30 H new ATOM 0 HA SER A 30 0.451 12.909 3.161 1.00 0.37 H new ATOM 0 HB2 SER A 30 -1.863 13.582 3.941 1.00 0.53 H new ATOM 0 HB3 SER A 30 -1.693 12.480 5.293 1.00 0.53 H new ATOM 0 HG SER A 30 0.449 13.820 5.553 1.00 1.37 H new ATOM 304 N SER A 31 0.605 10.171 4.759 1.00 0.19 N ATOM 305 CA SER A 31 1.428 9.318 5.605 1.00 0.19 C ATOM 306 C SER A 31 1.145 7.850 5.315 1.00 0.18 C ATOM 307 O SER A 31 0.184 7.524 4.609 1.00 0.21 O ATOM 308 CB SER A 31 1.152 9.612 7.081 1.00 0.25 C ATOM 309 OG SER A 31 -0.209 9.367 7.401 1.00 0.78 O ATOM 0 H SER A 31 -0.100 9.671 4.218 1.00 0.19 H new ATOM 0 HA SER A 31 2.475 9.527 5.388 1.00 0.19 H new ATOM 0 HB2 SER A 31 1.794 8.991 7.706 1.00 0.25 H new ATOM 0 HB3 SER A 31 1.400 10.650 7.302 1.00 0.25 H new ATOM 0 HG SER A 31 -0.362 9.560 8.350 1.00 0.78 H new ATOM 315 N LEU A 32 1.967 6.962 5.863 1.00 0.17 N ATOM 316 CA LEU A 32 1.723 5.535 5.732 1.00 0.18 C ATOM 317 C LEU A 32 0.481 5.159 6.535 1.00 0.18 C ATOM 318 O LEU A 32 -0.309 4.305 6.128 1.00 0.21 O ATOM 319 CB LEU A 32 2.940 4.721 6.190 1.00 0.20 C ATOM 320 CG LEU A 32 2.723 3.209 6.245 1.00 0.26 C ATOM 321 CD1 LEU A 32 3.681 2.514 5.302 1.00 0.81 C ATOM 322 CD2 LEU A 32 2.897 2.675 7.654 1.00 0.87 C ATOM 0 H LEU A 32 2.801 7.205 6.398 1.00 0.17 H new ATOM 0 HA LEU A 32 1.554 5.300 4.681 1.00 0.18 H new ATOM 0 HB2 LEU A 32 3.772 4.929 5.517 1.00 0.20 H new ATOM 0 HB3 LEU A 32 3.237 5.066 7.180 1.00 0.20 H new ATOM 0 HG LEU A 32 1.698 3.004 5.934 1.00 0.26 H new ATOM 0 HD11 LEU A 32 3.519 1.437 5.348 1.00 0.81 H new ATOM 0 HD12 LEU A 32 3.508 2.864 4.284 1.00 0.81 H new ATOM 0 HD13 LEU A 32 4.707 2.740 5.594 1.00 0.81 H new ATOM 0 HD21 LEU A 32 2.736 1.597 7.657 1.00 0.87 H new ATOM 0 HD22 LEU A 32 3.907 2.892 8.003 1.00 0.87 H new ATOM 0 HD23 LEU A 32 2.174 3.152 8.316 1.00 0.87 H new ATOM 334 N SER A 33 0.301 5.837 7.665 1.00 0.21 N ATOM 335 CA SER A 33 -0.870 5.641 8.510 1.00 0.24 C ATOM 336 C SER A 33 -2.143 6.090 7.788 1.00 0.20 C ATOM 337 O SER A 33 -3.224 5.538 8.001 1.00 0.20 O ATOM 338 CB SER A 33 -0.701 6.422 9.811 1.00 0.31 C ATOM 339 OG SER A 33 0.544 6.122 10.421 1.00 0.99 O ATOM 0 H SER A 33 0.958 6.533 8.018 1.00 0.21 H new ATOM 0 HA SER A 33 -0.963 4.579 8.735 1.00 0.24 H new ATOM 0 HB2 SER A 33 -0.764 7.491 9.609 1.00 0.31 H new ATOM 0 HB3 SER A 33 -1.514 6.178 10.495 1.00 0.31 H new ATOM 0 HG SER A 33 0.633 6.634 11.252 1.00 0.99 H new ATOM 345 N GLU A 34 -2.011 7.096 6.934 1.00 0.20 N ATOM 346 CA GLU A 34 -3.130 7.553 6.124 1.00 0.20 C ATOM 347 C GLU A 34 -3.471 6.511 5.068 1.00 0.18 C ATOM 348 O GLU A 34 -4.641 6.215 4.823 1.00 0.20 O ATOM 349 CB GLU A 34 -2.811 8.883 5.455 1.00 0.26 C ATOM 350 CG GLU A 34 -4.030 9.528 4.830 1.00 0.36 C ATOM 351 CD GLU A 34 -5.005 10.055 5.867 1.00 1.03 C ATOM 352 OE1 GLU A 34 -5.693 9.238 6.517 1.00 1.20 O ATOM 353 OE2 GLU A 34 -5.089 11.289 6.036 1.00 1.69 O ATOM 0 H GLU A 34 -1.142 7.609 6.785 1.00 0.20 H new ATOM 0 HA GLU A 34 -3.989 7.695 6.780 1.00 0.20 H new ATOM 0 HB2 GLU A 34 -2.383 9.562 6.192 1.00 0.26 H new ATOM 0 HB3 GLU A 34 -2.053 8.727 4.687 1.00 0.26 H new ATOM 0 HG2 GLU A 34 -3.713 10.347 4.185 1.00 0.36 H new ATOM 0 HG3 GLU A 34 -4.537 8.801 4.196 1.00 0.36 H new ATOM 360 N CYS A 35 -2.440 5.943 4.458 1.00 0.17 N ATOM 361 CA CYS A 35 -2.620 4.912 3.445 1.00 0.16 C ATOM 362 C CYS A 35 -3.231 3.655 4.071 1.00 0.16 C ATOM 363 O CYS A 35 -3.892 2.871 3.393 1.00 0.20 O ATOM 364 CB CYS A 35 -1.281 4.600 2.765 1.00 0.19 C ATOM 365 SG CYS A 35 -1.415 3.526 1.304 1.00 0.20 S ATOM 0 H CYS A 35 -1.466 6.180 4.648 1.00 0.17 H new ATOM 0 HA CYS A 35 -3.309 5.277 2.683 1.00 0.16 H new ATOM 0 HB2 CYS A 35 -0.810 5.538 2.470 1.00 0.19 H new ATOM 0 HB3 CYS A 35 -0.620 4.126 3.491 1.00 0.19 H new ATOM 370 N ARG A 36 -3.025 3.482 5.377 1.00 0.18 N ATOM 371 CA ARG A 36 -3.697 2.420 6.121 1.00 0.22 C ATOM 372 C ARG A 36 -5.205 2.588 6.014 1.00 0.25 C ATOM 373 O ARG A 36 -5.917 1.668 5.620 1.00 0.28 O ATOM 374 CB ARG A 36 -3.280 2.430 7.596 1.00 0.26 C ATOM 375 CG ARG A 36 -4.178 1.577 8.483 1.00 0.35 C ATOM 376 CD ARG A 36 -3.841 1.749 9.954 1.00 0.46 C ATOM 377 NE ARG A 36 -4.901 1.231 10.823 1.00 1.31 N ATOM 378 CZ ARG A 36 -4.790 1.116 12.146 1.00 1.67 C ATOM 379 NH1 ARG A 36 -3.660 1.450 12.752 1.00 1.32 N ATOM 380 NH2 ARG A 36 -5.812 0.669 12.865 1.00 2.77 N ATOM 0 H ARG A 36 -2.401 4.062 5.938 1.00 0.18 H new ATOM 0 HA ARG A 36 -3.403 1.464 5.688 1.00 0.22 H new ATOM 0 HB2 ARG A 36 -2.254 2.072 7.678 1.00 0.26 H new ATOM 0 HB3 ARG A 36 -3.290 3.457 7.962 1.00 0.26 H new ATOM 0 HG2 ARG A 36 -5.220 1.849 8.314 1.00 0.35 H new ATOM 0 HG3 ARG A 36 -4.073 0.528 8.206 1.00 0.35 H new ATOM 0 HD2 ARG A 36 -2.906 1.233 10.175 1.00 0.46 H new ATOM 0 HD3 ARG A 36 -3.680 2.806 10.168 1.00 0.46 H new ATOM 0 HE ARG A 36 -5.777 0.941 10.389 1.00 1.31 H new ATOM 0 HH11 ARG A 36 -2.871 1.796 12.206 1.00 1.32 H new ATOM 0 HH12 ARG A 36 -3.579 1.361 13.765 1.00 1.32 H new ATOM 0 HH21 ARG A 36 -6.686 0.412 12.405 1.00 2.77 H new ATOM 0 HH22 ARG A 36 -5.724 0.582 13.877 1.00 2.77 H new ATOM 394 N ALA A 37 -5.676 3.786 6.344 1.00 0.29 N ATOM 395 CA ALA A 37 -7.100 4.091 6.302 1.00 0.37 C ATOM 396 C ALA A 37 -7.642 3.952 4.884 1.00 0.37 C ATOM 397 O ALA A 37 -8.800 3.593 4.686 1.00 0.42 O ATOM 398 CB ALA A 37 -7.354 5.490 6.839 1.00 0.41 C ATOM 0 H ALA A 37 -5.089 4.564 6.645 1.00 0.29 H new ATOM 0 HA ALA A 37 -7.625 3.375 6.935 1.00 0.37 H new ATOM 0 HB1 ALA A 37 -8.422 5.706 6.802 1.00 0.41 H new ATOM 0 HB2 ALA A 37 -7.007 5.553 7.870 1.00 0.41 H new ATOM 0 HB3 ALA A 37 -6.816 6.217 6.230 1.00 0.41 H new ATOM 404 N ARG A 38 -6.788 4.229 3.904 1.00 0.33 N ATOM 405 CA ARG A 38 -7.128 4.021 2.502 1.00 0.36 C ATOM 406 C ARG A 38 -7.449 2.554 2.238 1.00 0.34 C ATOM 407 O ARG A 38 -8.453 2.230 1.606 1.00 0.42 O ATOM 408 CB ARG A 38 -5.993 4.480 1.602 1.00 0.39 C ATOM 409 CG ARG A 38 -6.169 5.888 1.081 1.00 0.73 C ATOM 410 CD ARG A 38 -6.195 6.889 2.209 1.00 1.47 C ATOM 411 NE ARG A 38 -6.249 8.266 1.727 1.00 1.91 N ATOM 412 CZ ARG A 38 -6.860 9.259 2.371 1.00 2.93 C ATOM 413 NH1 ARG A 38 -7.499 9.023 3.506 1.00 3.77 N ATOM 414 NH2 ARG A 38 -6.833 10.488 1.874 1.00 3.34 N ATOM 0 H ARG A 38 -5.850 4.600 4.057 1.00 0.33 H new ATOM 0 HA ARG A 38 -8.013 4.616 2.276 1.00 0.36 H new ATOM 0 HB2 ARG A 38 -5.055 4.420 2.154 1.00 0.39 H new ATOM 0 HB3 ARG A 38 -5.910 3.796 0.757 1.00 0.39 H new ATOM 0 HG2 ARG A 38 -5.356 6.129 0.396 1.00 0.73 H new ATOM 0 HG3 ARG A 38 -7.096 5.954 0.511 1.00 0.73 H new ATOM 0 HD2 ARG A 38 -7.059 6.695 2.844 1.00 1.47 H new ATOM 0 HD3 ARG A 38 -5.308 6.758 2.829 1.00 1.47 H new ATOM 0 HE ARG A 38 -5.790 8.481 0.842 1.00 1.91 H new ATOM 0 HH11 ARG A 38 -7.525 8.078 3.890 1.00 3.77 H new ATOM 0 HH12 ARG A 38 -7.966 9.786 3.997 1.00 3.77 H new ATOM 0 HH21 ARG A 38 -6.344 10.673 0.998 1.00 3.34 H new ATOM 0 HH22 ARG A 38 -7.301 11.248 2.368 1.00 3.34 H new ATOM 428 N CYS A 39 -6.609 1.670 2.759 1.00 0.28 N ATOM 429 CA CYS A 39 -6.811 0.237 2.594 1.00 0.31 C ATOM 430 C CYS A 39 -8.011 -0.232 3.418 1.00 0.32 C ATOM 431 O CYS A 39 -8.664 -1.218 3.080 1.00 0.38 O ATOM 432 CB CYS A 39 -5.553 -0.532 3.005 1.00 0.36 C ATOM 433 SG CYS A 39 -5.591 -2.309 2.591 1.00 0.95 S ATOM 0 H CYS A 39 -5.781 1.920 3.300 1.00 0.28 H new ATOM 0 HA CYS A 39 -7.012 0.037 1.542 1.00 0.31 H new ATOM 0 HB2 CYS A 39 -4.689 -0.077 2.522 1.00 0.36 H new ATOM 0 HB3 CYS A 39 -5.410 -0.424 4.080 1.00 0.36 H new ATOM 438 N GLN A 40 -8.301 0.482 4.502 1.00 0.35 N ATOM 439 CA GLN A 40 -9.468 0.178 5.325 1.00 0.41 C ATOM 440 C GLN A 40 -10.742 0.562 4.586 1.00 0.39 C ATOM 441 O GLN A 40 -11.751 -0.142 4.650 1.00 0.44 O ATOM 442 CB GLN A 40 -9.412 0.925 6.660 1.00 0.48 C ATOM 443 CG GLN A 40 -8.145 0.672 7.455 1.00 0.85 C ATOM 444 CD GLN A 40 -8.161 1.333 8.820 1.00 1.23 C ATOM 445 OE1 GLN A 40 -7.536 0.850 9.766 1.00 1.75 O ATOM 446 NE2 GLN A 40 -8.883 2.436 8.942 1.00 1.90 N ATOM 0 H GLN A 40 -7.746 1.272 4.830 1.00 0.35 H new ATOM 0 HA GLN A 40 -9.467 -0.893 5.525 1.00 0.41 H new ATOM 0 HB2 GLN A 40 -9.502 1.995 6.470 1.00 0.48 H new ATOM 0 HB3 GLN A 40 -10.272 0.635 7.264 1.00 0.48 H new ATOM 0 HG2 GLN A 40 -8.009 -0.402 7.579 1.00 0.85 H new ATOM 0 HG3 GLN A 40 -7.288 1.039 6.890 1.00 0.85 H new ATOM 0 HE21 GLN A 40 -9.387 2.807 8.137 1.00 1.90 H new ATOM 0 HE22 GLN A 40 -8.935 2.915 9.841 1.00 1.90 H new ATOM 455 N ALA A 41 -10.677 1.689 3.890 1.00 0.36 N ATOM 456 CA ALA A 41 -11.801 2.189 3.115 1.00 0.37 C ATOM 457 C ALA A 41 -12.148 1.227 1.986 1.00 0.32 C ATOM 458 O ALA A 41 -13.321 0.918 1.763 1.00 0.41 O ATOM 459 CB ALA A 41 -11.495 3.572 2.565 1.00 0.45 C ATOM 0 H ALA A 41 -9.846 2.279 3.848 1.00 0.36 H new ATOM 0 HA ALA A 41 -12.665 2.265 3.775 1.00 0.37 H new ATOM 0 HB1 ALA A 41 -12.347 3.931 1.988 1.00 0.45 H new ATOM 0 HB2 ALA A 41 -11.302 4.257 3.390 1.00 0.45 H new ATOM 0 HB3 ALA A 41 -10.616 3.522 1.922 1.00 0.45 H new ATOM 465 N GLU A 42 -11.130 0.774 1.264 1.00 0.37 N ATOM 466 CA GLU A 42 -11.315 -0.241 0.244 1.00 0.43 C ATOM 467 C GLU A 42 -11.678 -1.578 0.879 1.00 0.46 C ATOM 468 O GLU A 42 -10.913 -2.137 1.665 1.00 0.66 O ATOM 469 CB GLU A 42 -10.049 -0.395 -0.598 1.00 0.51 C ATOM 470 CG GLU A 42 -9.938 0.584 -1.756 1.00 0.37 C ATOM 471 CD GLU A 42 -9.850 2.042 -1.340 1.00 1.03 C ATOM 472 OE1 GLU A 42 -10.887 2.628 -0.968 1.00 1.53 O ATOM 473 OE2 GLU A 42 -8.749 2.619 -1.427 1.00 1.47 O ATOM 0 H GLU A 42 -10.168 1.097 1.369 1.00 0.37 H new ATOM 0 HA GLU A 42 -12.132 0.076 -0.404 1.00 0.43 H new ATOM 0 HB2 GLU A 42 -9.181 -0.272 0.049 1.00 0.51 H new ATOM 0 HB3 GLU A 42 -10.012 -1.410 -0.993 1.00 0.51 H new ATOM 0 HG2 GLU A 42 -9.055 0.333 -2.344 1.00 0.37 H new ATOM 0 HG3 GLU A 42 -10.802 0.456 -2.408 1.00 0.37 H new ATOM 480 N LYS A 43 -12.850 -2.087 0.533 1.00 0.49 N ATOM 481 CA LYS A 43 -13.331 -3.344 1.081 1.00 0.54 C ATOM 482 C LYS A 43 -12.580 -4.525 0.469 1.00 0.50 C ATOM 483 O LYS A 43 -12.467 -5.591 1.072 1.00 0.67 O ATOM 484 CB LYS A 43 -14.832 -3.480 0.830 1.00 0.66 C ATOM 485 CG LYS A 43 -15.438 -4.736 1.431 1.00 1.47 C ATOM 486 CD LYS A 43 -16.943 -4.785 1.234 1.00 2.04 C ATOM 487 CE LYS A 43 -17.656 -3.717 2.050 1.00 2.80 C ATOM 488 NZ LYS A 43 -17.388 -3.860 3.506 1.00 3.38 N ATOM 0 H LYS A 43 -13.488 -1.645 -0.129 1.00 0.49 H new ATOM 0 HA LYS A 43 -13.149 -3.347 2.156 1.00 0.54 H new ATOM 0 HB2 LYS A 43 -15.341 -2.608 1.241 1.00 0.66 H new ATOM 0 HB3 LYS A 43 -15.014 -3.477 -0.245 1.00 0.66 H new ATOM 0 HG2 LYS A 43 -14.983 -5.614 0.973 1.00 1.47 H new ATOM 0 HG3 LYS A 43 -15.209 -4.777 2.496 1.00 1.47 H new ATOM 0 HD2 LYS A 43 -17.176 -4.651 0.178 1.00 2.04 H new ATOM 0 HD3 LYS A 43 -17.315 -5.769 1.520 1.00 2.04 H new ATOM 0 HE2 LYS A 43 -17.334 -2.730 1.717 1.00 2.80 H new ATOM 0 HE3 LYS A 43 -18.729 -3.779 1.871 1.00 2.80 H new ATOM 0 HZ1 LYS A 43 -18.105 -3.333 4.044 1.00 3.38 H new ATOM 0 HZ2 LYS A 43 -17.427 -4.865 3.769 1.00 3.38 H new ATOM 0 HZ3 LYS A 43 -16.444 -3.481 3.724 1.00 3.38 H new ATOM 502 N GLU A 44 -12.055 -4.323 -0.729 1.00 0.38 N ATOM 503 CA GLU A 44 -11.347 -5.382 -1.433 1.00 0.40 C ATOM 504 C GLU A 44 -9.866 -5.395 -1.056 1.00 0.35 C ATOM 505 O GLU A 44 -9.121 -6.288 -1.457 1.00 0.37 O ATOM 506 CB GLU A 44 -11.501 -5.203 -2.944 1.00 0.53 C ATOM 507 CG GLU A 44 -11.247 -6.476 -3.732 1.00 0.98 C ATOM 508 CD GLU A 44 -12.209 -7.582 -3.358 1.00 1.37 C ATOM 509 OE1 GLU A 44 -11.911 -8.344 -2.416 1.00 1.96 O ATOM 510 OE2 GLU A 44 -13.275 -7.685 -3.994 1.00 1.87 O ATOM 0 H GLU A 44 -12.105 -3.438 -1.234 1.00 0.38 H new ATOM 0 HA GLU A 44 -11.783 -6.337 -1.139 1.00 0.40 H new ATOM 0 HB2 GLU A 44 -12.508 -4.846 -3.159 1.00 0.53 H new ATOM 0 HB3 GLU A 44 -10.810 -4.431 -3.283 1.00 0.53 H new ATOM 0 HG2 GLU A 44 -11.335 -6.265 -4.798 1.00 0.98 H new ATOM 0 HG3 GLU A 44 -10.225 -6.812 -3.557 1.00 0.98 H new ATOM 517 N CYS A 45 -9.449 -4.413 -0.271 1.00 0.32 N ATOM 518 CA CYS A 45 -8.039 -4.248 0.052 1.00 0.31 C ATOM 519 C CYS A 45 -7.614 -5.244 1.123 1.00 0.33 C ATOM 520 O CYS A 45 -8.374 -5.543 2.044 1.00 0.55 O ATOM 521 CB CYS A 45 -7.773 -2.813 0.522 1.00 0.38 C ATOM 522 SG CYS A 45 -6.007 -2.357 0.605 1.00 0.62 S ATOM 0 H CYS A 45 -10.065 -3.720 0.153 1.00 0.32 H new ATOM 0 HA CYS A 45 -7.451 -4.440 -0.846 1.00 0.31 H new ATOM 0 HB2 CYS A 45 -8.282 -2.124 -0.152 1.00 0.38 H new ATOM 0 HB3 CYS A 45 -8.216 -2.680 1.509 1.00 0.38 H new ATOM 527 N SER A 46 -6.412 -5.779 0.975 1.00 0.25 N ATOM 528 CA SER A 46 -5.855 -6.695 1.960 1.00 0.27 C ATOM 529 C SER A 46 -4.597 -6.096 2.577 1.00 0.26 C ATOM 530 O SER A 46 -4.235 -6.393 3.716 1.00 0.35 O ATOM 531 CB SER A 46 -5.529 -8.035 1.295 1.00 0.30 C ATOM 532 OG SER A 46 -4.645 -7.856 0.195 1.00 1.28 O ATOM 0 H SER A 46 -5.801 -5.594 0.179 1.00 0.25 H new ATOM 0 HA SER A 46 -6.588 -6.859 2.749 1.00 0.27 H new ATOM 0 HB2 SER A 46 -5.076 -8.707 2.025 1.00 0.30 H new ATOM 0 HB3 SER A 46 -6.449 -8.509 0.953 1.00 0.30 H new ATOM 0 HG SER A 46 -4.655 -8.659 -0.367 1.00 1.28 H new ATOM 538 N HIS A 47 -3.950 -5.235 1.807 1.00 0.21 N ATOM 539 CA HIS A 47 -2.696 -4.617 2.200 1.00 0.20 C ATOM 540 C HIS A 47 -2.427 -3.447 1.272 1.00 0.18 C ATOM 541 O HIS A 47 -3.006 -3.371 0.190 1.00 0.22 O ATOM 542 CB HIS A 47 -1.543 -5.628 2.111 1.00 0.22 C ATOM 543 CG HIS A 47 -1.224 -6.050 0.708 1.00 0.22 C ATOM 544 ND1 HIS A 47 -2.081 -6.794 -0.075 1.00 0.26 N ATOM 545 CD2 HIS A 47 -0.148 -5.786 -0.067 1.00 0.30 C ATOM 546 CE1 HIS A 47 -1.547 -6.965 -1.268 1.00 0.29 C ATOM 547 NE2 HIS A 47 -0.371 -6.363 -1.289 1.00 0.32 N ATOM 0 H HIS A 47 -4.283 -4.945 0.888 1.00 0.21 H new ATOM 0 HA HIS A 47 -2.767 -4.274 3.232 1.00 0.20 H new ATOM 0 HB2 HIS A 47 -0.652 -5.191 2.562 1.00 0.22 H new ATOM 0 HB3 HIS A 47 -1.798 -6.510 2.698 1.00 0.22 H new ATOM 0 HD1 HIS A 47 -2.987 -7.156 0.223 1.00 0.26 H new ATOM 0 HD2 HIS A 47 0.727 -5.223 0.224 1.00 0.30 H new ATOM 0 HE1 HIS A 47 -1.995 -7.505 -2.089 1.00 0.29 H new ATOM 556 N TYR A 48 -1.545 -2.556 1.663 1.00 0.15 N ATOM 557 CA TYR A 48 -1.258 -1.399 0.842 1.00 0.14 C ATOM 558 C TYR A 48 0.236 -1.186 0.703 1.00 0.13 C ATOM 559 O TYR A 48 1.008 -1.504 1.605 1.00 0.17 O ATOM 560 CB TYR A 48 -1.914 -0.150 1.432 1.00 0.16 C ATOM 561 CG TYR A 48 -1.449 0.177 2.832 1.00 0.20 C ATOM 562 CD1 TYR A 48 -0.314 0.947 3.046 1.00 0.28 C ATOM 563 CD2 TYR A 48 -2.143 -0.289 3.937 1.00 0.26 C ATOM 564 CE1 TYR A 48 0.115 1.242 4.321 1.00 0.36 C ATOM 565 CE2 TYR A 48 -1.722 0.003 5.214 1.00 0.34 C ATOM 566 CZ TYR A 48 -0.592 0.768 5.403 1.00 0.40 C ATOM 567 OH TYR A 48 -0.168 1.062 6.678 1.00 0.47 O ATOM 0 H TYR A 48 -1.018 -2.607 2.535 1.00 0.15 H new ATOM 0 HA TYR A 48 -1.671 -1.581 -0.150 1.00 0.14 H new ATOM 0 HB2 TYR A 48 -1.706 0.700 0.782 1.00 0.16 H new ATOM 0 HB3 TYR A 48 -2.995 -0.288 1.441 1.00 0.16 H new ATOM 0 HD1 TYR A 48 0.242 1.321 2.199 1.00 0.28 H new ATOM 0 HD2 TYR A 48 -3.028 -0.891 3.794 1.00 0.26 H new ATOM 0 HE1 TYR A 48 1.001 1.842 4.471 1.00 0.36 H new ATOM 0 HE2 TYR A 48 -2.275 -0.366 6.065 1.00 0.34 H new ATOM 0 HH TYR A 48 -0.133 2.034 6.795 1.00 0.47 H new ATOM 577 N THR A 49 0.632 -0.662 -0.436 1.00 0.13 N ATOM 578 CA THR A 49 2.001 -0.266 -0.655 1.00 0.13 C ATOM 579 C THR A 49 2.093 1.248 -0.673 1.00 0.12 C ATOM 580 O THR A 49 1.659 1.902 -1.614 1.00 0.18 O ATOM 581 CB THR A 49 2.564 -0.843 -1.965 1.00 0.15 C ATOM 582 OG1 THR A 49 2.697 -2.265 -1.853 1.00 0.17 O ATOM 583 CG2 THR A 49 3.909 -0.217 -2.308 1.00 0.16 C ATOM 0 H THR A 49 0.015 -0.500 -1.232 1.00 0.13 H new ATOM 0 HA THR A 49 2.601 -0.666 0.162 1.00 0.13 H new ATOM 0 HB THR A 49 1.867 -0.607 -2.770 1.00 0.15 H new ATOM 0 HG1 THR A 49 3.303 -2.480 -1.114 1.00 0.17 H new ATOM 0 HG21 THR A 49 4.282 -0.644 -3.239 1.00 0.16 H new ATOM 0 HG22 THR A 49 3.790 0.860 -2.425 1.00 0.16 H new ATOM 0 HG23 THR A 49 4.619 -0.418 -1.506 1.00 0.16 H new ATOM 591 N TYR A 50 2.623 1.800 0.385 1.00 0.17 N ATOM 592 CA TYR A 50 2.769 3.227 0.495 1.00 0.16 C ATOM 593 C TYR A 50 4.141 3.644 0.011 1.00 0.14 C ATOM 594 O TYR A 50 5.144 3.419 0.689 1.00 0.16 O ATOM 595 CB TYR A 50 2.563 3.653 1.942 1.00 0.20 C ATOM 596 CG TYR A 50 2.816 5.118 2.193 1.00 0.19 C ATOM 597 CD1 TYR A 50 2.024 6.089 1.596 1.00 0.20 C ATOM 598 CD2 TYR A 50 3.854 5.528 3.015 1.00 0.20 C ATOM 599 CE1 TYR A 50 2.259 7.423 1.807 1.00 0.23 C ATOM 600 CE2 TYR A 50 4.094 6.867 3.238 1.00 0.23 C ATOM 601 CZ TYR A 50 3.272 7.810 2.676 1.00 0.25 C ATOM 602 OH TYR A 50 3.535 9.151 2.841 1.00 0.28 O ATOM 0 H TYR A 50 2.964 1.277 1.191 1.00 0.17 H new ATOM 0 HA TYR A 50 2.019 3.716 -0.126 1.00 0.16 H new ATOM 0 HB2 TYR A 50 1.541 3.416 2.238 1.00 0.20 H new ATOM 0 HB3 TYR A 50 3.224 3.066 2.580 1.00 0.20 H new ATOM 0 HD1 TYR A 50 1.209 5.789 0.954 1.00 0.20 H new ATOM 0 HD2 TYR A 50 4.483 4.788 3.487 1.00 0.20 H new ATOM 0 HE1 TYR A 50 1.661 8.167 1.302 1.00 0.23 H new ATOM 0 HE2 TYR A 50 4.927 7.173 3.854 1.00 0.23 H new ATOM 0 HH TYR A 50 4.269 9.264 3.480 1.00 0.28 H new ATOM 612 N ASN A 51 4.192 4.230 -1.170 1.00 0.16 N ATOM 613 CA ASN A 51 5.438 4.752 -1.682 1.00 0.20 C ATOM 614 C ASN A 51 5.755 6.035 -0.942 1.00 0.19 C ATOM 615 O ASN A 51 5.270 7.104 -1.294 1.00 0.22 O ATOM 616 CB ASN A 51 5.353 5.010 -3.186 1.00 0.27 C ATOM 617 CG ASN A 51 6.710 5.317 -3.789 1.00 0.34 C ATOM 618 OD1 ASN A 51 7.164 6.459 -3.781 1.00 0.44 O ATOM 619 ND2 ASN A 51 7.363 4.299 -4.327 1.00 0.62 N ATOM 0 H ASN A 51 3.389 4.355 -1.787 1.00 0.16 H new ATOM 0 HA ASN A 51 6.230 4.020 -1.524 1.00 0.20 H new ATOM 0 HB2 ASN A 51 4.926 4.137 -3.680 1.00 0.27 H new ATOM 0 HB3 ASN A 51 4.677 5.844 -3.373 1.00 0.27 H new ATOM 0 HD21 ASN A 51 8.277 4.448 -4.755 1.00 0.62 H new ATOM 0 HD22 ASN A 51 6.952 3.365 -4.314 1.00 0.62 H new ATOM 626 N VAL A 52 6.572 5.913 0.086 1.00 0.18 N ATOM 627 CA VAL A 52 6.864 7.019 0.979 1.00 0.22 C ATOM 628 C VAL A 52 7.718 8.070 0.274 1.00 0.31 C ATOM 629 O VAL A 52 7.731 9.240 0.655 1.00 0.44 O ATOM 630 CB VAL A 52 7.584 6.509 2.244 1.00 0.27 C ATOM 631 CG1 VAL A 52 8.992 6.056 1.915 1.00 0.91 C ATOM 632 CG2 VAL A 52 7.583 7.559 3.341 1.00 1.04 C ATOM 0 H VAL A 52 7.052 5.046 0.326 1.00 0.18 H new ATOM 0 HA VAL A 52 5.921 7.481 1.273 1.00 0.22 H new ATOM 0 HB VAL A 52 7.033 5.647 2.620 1.00 0.27 H new ATOM 0 HG11 VAL A 52 9.481 5.700 2.822 1.00 0.91 H new ATOM 0 HG12 VAL A 52 8.953 5.249 1.183 1.00 0.91 H new ATOM 0 HG13 VAL A 52 9.556 6.892 1.503 1.00 0.91 H new ATOM 0 HG21 VAL A 52 8.098 7.169 4.219 1.00 1.04 H new ATOM 0 HG22 VAL A 52 8.095 8.454 2.988 1.00 1.04 H new ATOM 0 HG23 VAL A 52 6.555 7.809 3.604 1.00 1.04 H new ATOM 642 N LYS A 53 8.411 7.639 -0.771 1.00 0.33 N ATOM 643 CA LYS A 53 9.274 8.518 -1.541 1.00 0.45 C ATOM 644 C LYS A 53 8.450 9.554 -2.311 1.00 0.44 C ATOM 645 O LYS A 53 8.611 10.758 -2.114 1.00 0.59 O ATOM 646 CB LYS A 53 10.132 7.682 -2.495 1.00 0.58 C ATOM 647 CG LYS A 53 10.887 8.501 -3.531 1.00 1.03 C ATOM 648 CD LYS A 53 11.991 9.339 -2.904 1.00 1.31 C ATOM 649 CE LYS A 53 13.182 8.488 -2.488 1.00 1.33 C ATOM 650 NZ LYS A 53 13.841 7.852 -3.658 1.00 1.68 N ATOM 0 H LYS A 53 8.390 6.676 -1.106 1.00 0.33 H new ATOM 0 HA LYS A 53 9.928 9.061 -0.859 1.00 0.45 H new ATOM 0 HB2 LYS A 53 10.849 7.105 -1.911 1.00 0.58 H new ATOM 0 HB3 LYS A 53 9.491 6.966 -3.010 1.00 0.58 H new ATOM 0 HG2 LYS A 53 11.318 7.833 -4.276 1.00 1.03 H new ATOM 0 HG3 LYS A 53 10.189 9.155 -4.055 1.00 1.03 H new ATOM 0 HD2 LYS A 53 12.318 10.099 -3.614 1.00 1.31 H new ATOM 0 HD3 LYS A 53 11.598 9.864 -2.033 1.00 1.31 H new ATOM 0 HE2 LYS A 53 13.904 9.108 -1.957 1.00 1.33 H new ATOM 0 HE3 LYS A 53 12.852 7.716 -1.793 1.00 1.33 H new ATOM 0 HZ1 LYS A 53 14.803 7.557 -3.397 1.00 1.68 H new ATOM 0 HZ2 LYS A 53 13.293 7.020 -3.955 1.00 1.68 H new ATOM 0 HZ3 LYS A 53 13.889 8.533 -4.442 1.00 1.68 H new ATOM 664 N SER A 54 7.562 9.083 -3.176 1.00 0.34 N ATOM 665 CA SER A 54 6.728 9.972 -3.973 1.00 0.36 C ATOM 666 C SER A 54 5.463 10.370 -3.211 1.00 0.33 C ATOM 667 O SER A 54 4.785 11.331 -3.570 1.00 0.43 O ATOM 668 CB SER A 54 6.368 9.299 -5.298 1.00 0.40 C ATOM 669 OG SER A 54 7.538 8.906 -5.999 1.00 0.94 O ATOM 0 H SER A 54 7.401 8.090 -3.344 1.00 0.34 H new ATOM 0 HA SER A 54 7.292 10.882 -4.179 1.00 0.36 H new ATOM 0 HB2 SER A 54 5.742 8.427 -5.110 1.00 0.40 H new ATOM 0 HB3 SER A 54 5.784 9.984 -5.912 1.00 0.40 H new ATOM 0 HG SER A 54 7.285 8.476 -6.843 1.00 0.94 H new ATOM 675 N GLY A 55 5.151 9.622 -2.162 1.00 0.26 N ATOM 676 CA GLY A 55 3.996 9.930 -1.340 1.00 0.24 C ATOM 677 C GLY A 55 2.753 9.200 -1.802 1.00 0.20 C ATOM 678 O GLY A 55 1.663 9.428 -1.285 1.00 0.27 O ATOM 0 H GLY A 55 5.680 8.803 -1.864 1.00 0.26 H new ATOM 0 HA2 GLY A 55 4.208 9.663 -0.305 1.00 0.24 H new ATOM 0 HA3 GLY A 55 3.813 11.004 -1.362 1.00 0.24 H new ATOM 682 N LEU A 56 2.918 8.309 -2.769 1.00 0.22 N ATOM 683 CA LEU A 56 1.789 7.605 -3.362 1.00 0.19 C ATOM 684 C LEU A 56 1.295 6.487 -2.456 1.00 0.15 C ATOM 685 O LEU A 56 2.088 5.776 -1.844 1.00 0.14 O ATOM 686 CB LEU A 56 2.179 7.026 -4.721 1.00 0.22 C ATOM 687 CG LEU A 56 2.594 8.052 -5.777 1.00 0.33 C ATOM 688 CD1 LEU A 56 3.068 7.348 -7.039 1.00 0.40 C ATOM 689 CD2 LEU A 56 1.440 8.995 -6.094 1.00 0.37 C ATOM 0 H LEU A 56 3.825 8.056 -3.161 1.00 0.22 H new ATOM 0 HA LEU A 56 0.982 8.326 -3.491 1.00 0.19 H new ATOM 0 HB2 LEU A 56 3.002 6.326 -4.576 1.00 0.22 H new ATOM 0 HB3 LEU A 56 1.337 6.452 -5.108 1.00 0.22 H new ATOM 0 HG LEU A 56 3.418 8.643 -5.378 1.00 0.33 H new ATOM 0 HD11 LEU A 56 3.360 8.090 -7.782 1.00 0.40 H new ATOM 0 HD12 LEU A 56 3.923 6.715 -6.803 1.00 0.40 H new ATOM 0 HD13 LEU A 56 2.261 6.734 -7.438 1.00 0.40 H new ATOM 0 HD21 LEU A 56 1.756 9.717 -6.847 1.00 0.37 H new ATOM 0 HD22 LEU A 56 0.595 8.421 -6.474 1.00 0.37 H new ATOM 0 HD23 LEU A 56 1.142 9.523 -5.188 1.00 0.37 H new ATOM 701 N CYS A 57 -0.015 6.328 -2.384 1.00 0.14 N ATOM 702 CA CYS A 57 -0.614 5.254 -1.612 1.00 0.13 C ATOM 703 C CYS A 57 -1.209 4.214 -2.556 1.00 0.11 C ATOM 704 O CYS A 57 -1.989 4.551 -3.446 1.00 0.13 O ATOM 705 CB CYS A 57 -1.699 5.801 -0.683 1.00 0.17 C ATOM 706 SG CYS A 57 -2.721 4.520 0.113 1.00 0.20 S ATOM 0 H CYS A 57 -0.688 6.934 -2.854 1.00 0.14 H new ATOM 0 HA CYS A 57 0.158 4.787 -1.001 1.00 0.13 H new ATOM 0 HB2 CYS A 57 -1.227 6.405 0.091 1.00 0.17 H new ATOM 0 HB3 CYS A 57 -2.349 6.465 -1.254 1.00 0.17 H new ATOM 711 N TYR A 58 -0.823 2.957 -2.382 1.00 0.11 N ATOM 712 CA TYR A 58 -1.325 1.885 -3.231 1.00 0.13 C ATOM 713 C TYR A 58 -2.170 0.895 -2.441 1.00 0.13 C ATOM 714 O TYR A 58 -1.642 -0.093 -1.932 1.00 0.12 O ATOM 715 CB TYR A 58 -0.176 1.111 -3.879 1.00 0.15 C ATOM 716 CG TYR A 58 0.634 1.890 -4.884 1.00 0.17 C ATOM 717 CD1 TYR A 58 0.284 1.913 -6.226 1.00 0.21 C ATOM 718 CD2 TYR A 58 1.739 2.618 -4.484 1.00 0.18 C ATOM 719 CE1 TYR A 58 1.014 2.638 -7.141 1.00 0.24 C ATOM 720 CE2 TYR A 58 2.480 3.344 -5.389 1.00 0.21 C ATOM 721 CZ TYR A 58 2.135 3.294 -6.751 1.00 0.24 C ATOM 722 OH TYR A 58 2.848 4.084 -7.628 1.00 0.28 O ATOM 0 H TYR A 58 -0.166 2.655 -1.663 1.00 0.11 H new ATOM 0 HA TYR A 58 -1.937 2.360 -3.998 1.00 0.13 H new ATOM 0 HB2 TYR A 58 0.492 0.757 -3.093 1.00 0.15 H new ATOM 0 HB3 TYR A 58 -0.585 0.229 -4.371 1.00 0.15 H new ATOM 0 HD1 TYR A 58 -0.577 1.352 -6.559 1.00 0.21 H new ATOM 0 HD2 TYR A 58 2.026 2.617 -3.443 1.00 0.18 H new ATOM 0 HE1 TYR A 58 0.693 2.684 -8.171 1.00 0.24 H new ATOM 0 HE2 TYR A 58 3.315 3.944 -5.057 1.00 0.21 H new ATOM 0 HH TYR A 58 3.619 4.473 -7.165 1.00 0.28 H new ATOM 732 N PRO A 59 -3.481 1.136 -2.322 1.00 0.15 N ATOM 733 CA PRO A 59 -4.404 0.147 -1.771 1.00 0.16 C ATOM 734 C PRO A 59 -4.475 -1.057 -2.698 1.00 0.15 C ATOM 735 O PRO A 59 -4.921 -0.941 -3.840 1.00 0.16 O ATOM 736 CB PRO A 59 -5.750 0.883 -1.722 1.00 0.20 C ATOM 737 CG PRO A 59 -5.408 2.329 -1.856 1.00 0.32 C ATOM 738 CD PRO A 59 -4.171 2.374 -2.702 1.00 0.20 C ATOM 0 HA PRO A 59 -4.105 -0.227 -0.792 1.00 0.16 H new ATOM 0 HB2 PRO A 59 -6.407 0.557 -2.528 1.00 0.20 H new ATOM 0 HB3 PRO A 59 -6.273 0.687 -0.786 1.00 0.20 H new ATOM 0 HG2 PRO A 59 -6.223 2.883 -2.323 1.00 0.32 H new ATOM 0 HG3 PRO A 59 -5.232 2.782 -0.880 1.00 0.32 H new ATOM 0 HD2 PRO A 59 -4.408 2.397 -3.766 1.00 0.20 H new ATOM 0 HD3 PRO A 59 -3.567 3.256 -2.491 1.00 0.20 H new ATOM 746 N LYS A 60 -4.006 -2.202 -2.230 1.00 0.14 N ATOM 747 CA LYS A 60 -3.875 -3.367 -3.089 1.00 0.14 C ATOM 748 C LYS A 60 -4.773 -4.508 -2.636 1.00 0.13 C ATOM 749 O LYS A 60 -4.922 -4.778 -1.441 1.00 0.14 O ATOM 750 CB LYS A 60 -2.412 -3.796 -3.157 1.00 0.16 C ATOM 751 CG LYS A 60 -1.540 -2.768 -3.860 1.00 0.20 C ATOM 752 CD LYS A 60 -0.077 -3.159 -3.846 1.00 0.29 C ATOM 753 CE LYS A 60 0.769 -2.201 -4.676 1.00 0.39 C ATOM 754 NZ LYS A 60 0.317 -2.123 -6.095 1.00 0.82 N ATOM 0 H LYS A 60 -3.711 -2.349 -1.265 1.00 0.14 H new ATOM 0 HA LYS A 60 -4.205 -3.094 -4.091 1.00 0.14 H new ATOM 0 HB2 LYS A 60 -2.036 -3.958 -2.147 1.00 0.16 H new ATOM 0 HB3 LYS A 60 -2.339 -4.749 -3.681 1.00 0.16 H new ATOM 0 HG2 LYS A 60 -1.875 -2.653 -4.891 1.00 0.20 H new ATOM 0 HG3 LYS A 60 -1.661 -1.799 -3.376 1.00 0.20 H new ATOM 0 HD2 LYS A 60 0.287 -3.170 -2.819 1.00 0.29 H new ATOM 0 HD3 LYS A 60 0.033 -4.172 -4.234 1.00 0.29 H new ATOM 0 HE2 LYS A 60 0.729 -1.207 -4.230 1.00 0.39 H new ATOM 0 HE3 LYS A 60 1.810 -2.522 -4.647 1.00 0.39 H new ATOM 0 HZ1 LYS A 60 1.082 -1.734 -6.682 1.00 0.82 H new ATOM 0 HZ2 LYS A 60 0.071 -3.075 -6.434 1.00 0.82 H new ATOM 0 HZ3 LYS A 60 -0.517 -1.506 -6.160 1.00 0.82 H new ATOM 768 N ARG A 61 -5.373 -5.167 -3.610 1.00 0.15 N ATOM 769 CA ARG A 61 -6.353 -6.202 -3.351 1.00 0.17 C ATOM 770 C ARG A 61 -5.791 -7.579 -3.682 1.00 0.17 C ATOM 771 O ARG A 61 -4.781 -7.695 -4.381 1.00 0.22 O ATOM 772 CB ARG A 61 -7.608 -5.936 -4.167 1.00 0.28 C ATOM 773 CG ARG A 61 -7.421 -6.091 -5.660 1.00 0.39 C ATOM 774 CD ARG A 61 -8.763 -6.096 -6.347 1.00 0.70 C ATOM 775 NE ARG A 61 -8.644 -6.128 -7.802 1.00 0.64 N ATOM 776 CZ ARG A 61 -9.629 -5.801 -8.639 1.00 1.22 C ATOM 777 NH1 ARG A 61 -10.818 -5.439 -8.170 1.00 2.00 N ATOM 778 NH2 ARG A 61 -9.424 -5.847 -9.947 1.00 1.20 N ATOM 0 H ARG A 61 -5.194 -4.999 -4.600 1.00 0.15 H new ATOM 0 HA ARG A 61 -6.603 -6.186 -2.290 1.00 0.17 H new ATOM 0 HB2 ARG A 61 -8.393 -6.617 -3.838 1.00 0.28 H new ATOM 0 HB3 ARG A 61 -7.956 -4.924 -3.959 1.00 0.28 H new ATOM 0 HG2 ARG A 61 -6.808 -5.276 -6.045 1.00 0.39 H new ATOM 0 HG3 ARG A 61 -6.889 -7.018 -5.874 1.00 0.39 H new ATOM 0 HD2 ARG A 61 -9.336 -6.961 -6.013 1.00 0.70 H new ATOM 0 HD3 ARG A 61 -9.323 -5.209 -6.051 1.00 0.70 H new ATOM 0 HE ARG A 61 -7.752 -6.418 -8.203 1.00 0.64 H new ATOM 0 HH11 ARG A 61 -10.982 -5.410 -7.164 1.00 2.00 H new ATOM 0 HH12 ARG A 61 -11.567 -5.190 -8.816 1.00 2.00 H new ATOM 0 HH21 ARG A 61 -8.515 -6.132 -10.311 1.00 1.20 H new ATOM 0 HH22 ARG A 61 -10.175 -5.598 -10.590 1.00 1.20 H new ATOM 792 N GLY A 62 -6.448 -8.613 -3.174 1.00 0.22 N ATOM 793 CA GLY A 62 -6.042 -9.974 -3.465 1.00 0.30 C ATOM 794 C GLY A 62 -4.799 -10.396 -2.710 1.00 0.29 C ATOM 795 O GLY A 62 -4.412 -9.758 -1.727 1.00 0.37 O ATOM 0 H GLY A 62 -7.260 -8.532 -2.562 1.00 0.22 H new ATOM 0 HA2 GLY A 62 -6.859 -10.652 -3.216 1.00 0.30 H new ATOM 0 HA3 GLY A 62 -5.861 -10.072 -4.535 1.00 0.30 H new ATOM 799 N LYS A 63 -4.179 -11.472 -3.173 1.00 0.39 N ATOM 800 CA LYS A 63 -2.967 -11.989 -2.558 1.00 0.48 C ATOM 801 C LYS A 63 -1.781 -11.095 -2.887 1.00 0.40 C ATOM 802 O LYS A 63 -1.677 -10.566 -3.997 1.00 0.49 O ATOM 803 CB LYS A 63 -2.695 -13.415 -3.034 1.00 0.71 C ATOM 804 CG LYS A 63 -3.765 -14.407 -2.619 1.00 1.73 C ATOM 805 CD LYS A 63 -3.462 -15.799 -3.145 1.00 2.07 C ATOM 806 CE LYS A 63 -4.534 -16.794 -2.737 1.00 2.93 C ATOM 807 NZ LYS A 63 -4.242 -18.162 -3.244 1.00 3.72 N ATOM 0 H LYS A 63 -4.500 -12.007 -3.980 1.00 0.39 H new ATOM 0 HA LYS A 63 -3.108 -12.000 -1.477 1.00 0.48 H new ATOM 0 HB2 LYS A 63 -2.611 -13.417 -4.121 1.00 0.71 H new ATOM 0 HB3 LYS A 63 -1.734 -13.744 -2.640 1.00 0.71 H new ATOM 0 HG2 LYS A 63 -3.836 -14.434 -1.532 1.00 1.73 H new ATOM 0 HG3 LYS A 63 -4.734 -14.078 -2.994 1.00 1.73 H new ATOM 0 HD2 LYS A 63 -3.386 -15.770 -4.232 1.00 2.07 H new ATOM 0 HD3 LYS A 63 -2.495 -16.129 -2.767 1.00 2.07 H new ATOM 0 HE2 LYS A 63 -4.612 -16.818 -1.650 1.00 2.93 H new ATOM 0 HE3 LYS A 63 -5.500 -16.464 -3.119 1.00 2.93 H new ATOM 0 HZ1 LYS A 63 -4.997 -18.812 -2.944 1.00 3.72 H new ATOM 0 HZ2 LYS A 63 -4.193 -18.144 -4.283 1.00 3.72 H new ATOM 0 HZ3 LYS A 63 -3.332 -18.488 -2.860 1.00 3.72 H new ATOM 821 N PRO A 64 -0.874 -10.907 -1.924 1.00 0.41 N ATOM 822 CA PRO A 64 0.251 -10.001 -2.071 1.00 0.38 C ATOM 823 C PRO A 64 1.478 -10.645 -2.707 1.00 0.35 C ATOM 824 O PRO A 64 1.577 -11.865 -2.851 1.00 0.44 O ATOM 825 CB PRO A 64 0.546 -9.637 -0.625 1.00 0.53 C ATOM 826 CG PRO A 64 0.315 -10.913 0.091 1.00 0.62 C ATOM 827 CD PRO A 64 -0.869 -11.554 -0.594 1.00 0.59 C ATOM 0 HA PRO A 64 0.019 -9.164 -2.730 1.00 0.38 H new ATOM 0 HB2 PRO A 64 1.569 -9.282 -0.498 1.00 0.53 H new ATOM 0 HB3 PRO A 64 -0.113 -8.847 -0.265 1.00 0.53 H new ATOM 0 HG2 PRO A 64 1.193 -11.556 0.039 1.00 0.62 H new ATOM 0 HG3 PRO A 64 0.110 -10.738 1.147 1.00 0.62 H new ATOM 0 HD2 PRO A 64 -0.754 -12.635 -0.672 1.00 0.59 H new ATOM 0 HD3 PRO A 64 -1.797 -11.370 -0.052 1.00 0.59 H new ATOM 835 N GLN A 65 2.405 -9.782 -3.065 1.00 0.36 N ATOM 836 CA GLN A 65 3.700 -10.158 -3.611 1.00 0.32 C ATOM 837 C GLN A 65 4.689 -9.099 -3.179 1.00 0.31 C ATOM 838 O GLN A 65 4.493 -7.930 -3.487 1.00 0.41 O ATOM 839 CB GLN A 65 3.665 -10.215 -5.141 1.00 0.40 C ATOM 840 CG GLN A 65 2.704 -11.241 -5.704 1.00 0.38 C ATOM 841 CD GLN A 65 2.524 -11.107 -7.204 1.00 1.23 C ATOM 842 OE1 GLN A 65 3.439 -10.683 -7.914 1.00 1.79 O ATOM 843 NE2 GLN A 65 1.347 -11.455 -7.697 1.00 1.95 N ATOM 0 H GLN A 65 2.280 -8.773 -2.984 1.00 0.36 H new ATOM 0 HA GLN A 65 3.978 -11.147 -3.248 1.00 0.32 H new ATOM 0 HB2 GLN A 65 3.393 -9.231 -5.524 1.00 0.40 H new ATOM 0 HB3 GLN A 65 4.668 -10.434 -5.508 1.00 0.40 H new ATOM 0 HG2 GLN A 65 3.070 -12.242 -5.473 1.00 0.38 H new ATOM 0 HG3 GLN A 65 1.736 -11.135 -5.214 1.00 0.38 H new ATOM 0 HE21 GLN A 65 0.616 -11.801 -7.076 1.00 1.95 H new ATOM 0 HE22 GLN A 65 1.170 -11.377 -8.699 1.00 1.95 H new ATOM 852 N PHE A 66 5.723 -9.479 -2.464 1.00 0.32 N ATOM 853 CA PHE A 66 6.631 -8.488 -1.890 1.00 0.33 C ATOM 854 C PHE A 66 7.975 -8.486 -2.600 1.00 0.34 C ATOM 855 O PHE A 66 8.482 -9.536 -2.998 1.00 0.40 O ATOM 856 CB PHE A 66 6.831 -8.731 -0.390 1.00 0.40 C ATOM 857 CG PHE A 66 5.546 -8.819 0.385 1.00 0.42 C ATOM 858 CD1 PHE A 66 4.885 -7.670 0.789 1.00 0.43 C ATOM 859 CD2 PHE A 66 5.002 -10.049 0.709 1.00 0.51 C ATOM 860 CE1 PHE A 66 3.705 -7.749 1.501 1.00 0.46 C ATOM 861 CE2 PHE A 66 3.821 -10.133 1.421 1.00 0.55 C ATOM 862 CZ PHE A 66 3.173 -8.981 1.819 1.00 0.50 C ATOM 0 H PHE A 66 5.962 -10.450 -2.263 1.00 0.32 H new ATOM 0 HA PHE A 66 6.170 -7.510 -2.029 1.00 0.33 H new ATOM 0 HB2 PHE A 66 7.392 -9.655 -0.252 1.00 0.40 H new ATOM 0 HB3 PHE A 66 7.439 -7.925 0.022 1.00 0.40 H new ATOM 0 HD1 PHE A 66 5.297 -6.702 0.544 1.00 0.43 H new ATOM 0 HD2 PHE A 66 5.506 -10.953 0.402 1.00 0.51 H new ATOM 0 HE1 PHE A 66 3.199 -6.846 1.809 1.00 0.46 H new ATOM 0 HE2 PHE A 66 3.405 -11.099 1.666 1.00 0.55 H new ATOM 0 HZ PHE A 66 2.251 -9.044 2.378 1.00 0.50 H new ATOM 872 N TYR A 67 8.541 -7.300 -2.762 1.00 0.32 N ATOM 873 CA TYR A 67 9.843 -7.149 -3.393 1.00 0.34 C ATOM 874 C TYR A 67 10.717 -6.183 -2.599 1.00 0.32 C ATOM 875 O TYR A 67 10.297 -5.665 -1.564 1.00 0.42 O ATOM 876 CB TYR A 67 9.695 -6.686 -4.846 1.00 0.43 C ATOM 877 CG TYR A 67 8.833 -5.459 -5.054 1.00 0.47 C ATOM 878 CD1 TYR A 67 9.315 -4.198 -4.734 1.00 0.52 C ATOM 879 CD2 TYR A 67 7.536 -5.560 -5.539 1.00 0.53 C ATOM 880 CE1 TYR A 67 8.532 -3.075 -4.887 1.00 0.63 C ATOM 881 CE2 TYR A 67 6.750 -4.439 -5.703 1.00 0.61 C ATOM 882 CZ TYR A 67 7.252 -3.217 -5.495 1.00 0.65 C ATOM 883 OH TYR A 67 6.462 -2.081 -5.541 1.00 0.79 O ATOM 0 H TYR A 67 8.116 -6.423 -2.463 1.00 0.32 H new ATOM 0 HA TYR A 67 10.333 -8.123 -3.400 1.00 0.34 H new ATOM 0 HB2 TYR A 67 10.688 -6.483 -5.247 1.00 0.43 H new ATOM 0 HB3 TYR A 67 9.276 -7.506 -5.430 1.00 0.43 H new ATOM 0 HD1 TYR A 67 10.322 -4.095 -4.358 1.00 0.52 H new ATOM 0 HD2 TYR A 67 7.137 -6.531 -5.792 1.00 0.53 H new ATOM 0 HE1 TYR A 67 8.881 -2.109 -4.553 1.00 0.63 H new ATOM 0 HE2 TYR A 67 5.718 -4.549 -6.003 1.00 0.61 H new ATOM 0 HH TYR A 67 6.954 -1.325 -5.158 1.00 0.79 H new ATOM 893 N LYS A 68 11.932 -5.965 -3.078 1.00 0.39 N ATOM 894 CA LYS A 68 12.903 -5.129 -2.386 1.00 0.39 C ATOM 895 C LYS A 68 13.148 -3.836 -3.160 1.00 0.41 C ATOM 896 O LYS A 68 13.984 -3.789 -4.066 1.00 0.58 O ATOM 897 CB LYS A 68 14.218 -5.903 -2.222 1.00 0.50 C ATOM 898 CG LYS A 68 15.288 -5.161 -1.431 1.00 1.29 C ATOM 899 CD LYS A 68 14.750 -4.646 -0.106 1.00 1.36 C ATOM 900 CE LYS A 68 14.096 -5.750 0.713 1.00 0.92 C ATOM 901 NZ LYS A 68 15.081 -6.748 1.201 1.00 1.27 N ATOM 0 H LYS A 68 12.273 -6.361 -3.954 1.00 0.39 H new ATOM 0 HA LYS A 68 12.509 -4.869 -1.403 1.00 0.39 H new ATOM 0 HB2 LYS A 68 14.009 -6.851 -1.727 1.00 0.50 H new ATOM 0 HB3 LYS A 68 14.612 -6.140 -3.210 1.00 0.50 H new ATOM 0 HG2 LYS A 68 16.132 -5.826 -1.248 1.00 1.29 H new ATOM 0 HG3 LYS A 68 15.663 -4.325 -2.021 1.00 1.29 H new ATOM 0 HD2 LYS A 68 15.564 -4.203 0.468 1.00 1.36 H new ATOM 0 HD3 LYS A 68 14.024 -3.855 -0.293 1.00 1.36 H new ATOM 0 HE2 LYS A 68 13.577 -5.309 1.564 1.00 0.92 H new ATOM 0 HE3 LYS A 68 13.343 -6.253 0.106 1.00 0.92 H new ATOM 0 HZ1 LYS A 68 14.589 -7.480 1.753 1.00 1.27 H new ATOM 0 HZ2 LYS A 68 15.559 -7.189 0.390 1.00 1.27 H new ATOM 0 HZ3 LYS A 68 15.785 -6.275 1.803 1.00 1.27 H new ATOM 915 N TYR A 69 12.403 -2.798 -2.820 1.00 0.32 N ATOM 916 CA TYR A 69 12.574 -1.504 -3.455 1.00 0.42 C ATOM 917 C TYR A 69 12.601 -0.397 -2.409 1.00 0.40 C ATOM 918 O TYR A 69 11.699 -0.284 -1.583 1.00 0.60 O ATOM 919 CB TYR A 69 11.456 -1.253 -4.468 1.00 0.53 C ATOM 920 CG TYR A 69 11.620 0.026 -5.260 1.00 0.71 C ATOM 921 CD1 TYR A 69 12.359 0.047 -6.433 1.00 1.06 C ATOM 922 CD2 TYR A 69 11.037 1.211 -4.831 1.00 0.61 C ATOM 923 CE1 TYR A 69 12.512 1.208 -7.158 1.00 1.24 C ATOM 924 CE2 TYR A 69 11.186 2.379 -5.553 1.00 0.78 C ATOM 925 CZ TYR A 69 11.921 2.376 -6.710 1.00 1.08 C ATOM 926 OH TYR A 69 12.075 3.535 -7.438 1.00 1.27 O ATOM 0 H TYR A 69 11.674 -2.827 -2.107 1.00 0.32 H new ATOM 0 HA TYR A 69 13.527 -1.503 -3.984 1.00 0.42 H new ATOM 0 HB2 TYR A 69 11.411 -2.094 -5.160 1.00 0.53 H new ATOM 0 HB3 TYR A 69 10.502 -1.223 -3.941 1.00 0.53 H new ATOM 0 HD1 TYR A 69 12.823 -0.863 -6.784 1.00 1.06 H new ATOM 0 HD2 TYR A 69 10.458 1.219 -3.919 1.00 0.61 H new ATOM 0 HE1 TYR A 69 13.090 1.207 -8.071 1.00 1.24 H new ATOM 0 HE2 TYR A 69 10.725 3.292 -5.207 1.00 0.78 H new ATOM 0 HH TYR A 69 11.599 4.267 -6.992 1.00 1.27 H new ATOM 936 N LEU A 70 13.645 0.415 -2.434 1.00 0.53 N ATOM 937 CA LEU A 70 13.731 1.550 -1.535 1.00 0.52 C ATOM 938 C LEU A 70 12.796 2.646 -2.029 1.00 0.48 C ATOM 939 O LEU A 70 13.091 3.341 -3.006 1.00 0.75 O ATOM 940 CB LEU A 70 15.188 2.043 -1.444 1.00 0.71 C ATOM 941 CG LEU A 70 15.510 3.072 -0.342 1.00 0.88 C ATOM 942 CD1 LEU A 70 15.024 4.466 -0.718 1.00 1.34 C ATOM 943 CD2 LEU A 70 14.908 2.642 0.989 1.00 1.65 C ATOM 0 H LEU A 70 14.440 0.309 -3.064 1.00 0.53 H new ATOM 0 HA LEU A 70 13.422 1.258 -0.531 1.00 0.52 H new ATOM 0 HB2 LEU A 70 15.831 1.175 -1.296 1.00 0.71 H new ATOM 0 HB3 LEU A 70 15.459 2.480 -2.405 1.00 0.71 H new ATOM 0 HG LEU A 70 16.594 3.113 -0.239 1.00 0.88 H new ATOM 0 HD11 LEU A 70 15.268 5.165 0.082 1.00 1.34 H new ATOM 0 HD12 LEU A 70 15.511 4.785 -1.639 1.00 1.34 H new ATOM 0 HD13 LEU A 70 13.944 4.447 -0.866 1.00 1.34 H new ATOM 0 HD21 LEU A 70 15.147 3.382 1.753 1.00 1.65 H new ATOM 0 HD22 LEU A 70 13.826 2.560 0.889 1.00 1.65 H new ATOM 0 HD23 LEU A 70 15.320 1.675 1.279 1.00 1.65 H new ATOM 955 N GLY A 71 11.652 2.762 -1.379 1.00 0.40 N ATOM 956 CA GLY A 71 10.692 3.774 -1.749 1.00 0.49 C ATOM 957 C GLY A 71 9.285 3.402 -1.348 1.00 0.40 C ATOM 958 O GLY A 71 8.476 4.275 -1.040 1.00 0.43 O ATOM 0 H GLY A 71 11.370 2.170 -0.598 1.00 0.40 H new ATOM 0 HA2 GLY A 71 10.964 4.719 -1.279 1.00 0.49 H new ATOM 0 HA3 GLY A 71 10.731 3.932 -2.827 1.00 0.49 H new ATOM 962 N ASP A 72 8.988 2.108 -1.339 1.00 0.38 N ATOM 963 CA ASP A 72 7.650 1.640 -1.029 1.00 0.36 C ATOM 964 C ASP A 72 7.604 0.839 0.264 1.00 0.42 C ATOM 965 O ASP A 72 8.474 0.018 0.545 1.00 0.70 O ATOM 966 CB ASP A 72 7.065 0.840 -2.194 1.00 0.47 C ATOM 967 CG ASP A 72 8.093 0.153 -3.071 1.00 1.16 C ATOM 968 OD1 ASP A 72 8.937 -0.592 -2.547 1.00 1.61 O ATOM 969 OD2 ASP A 72 8.044 0.364 -4.309 1.00 1.80 O ATOM 0 H ASP A 72 9.658 1.367 -1.543 1.00 0.38 H new ATOM 0 HA ASP A 72 7.031 2.524 -0.876 1.00 0.36 H new ATOM 0 HB2 ASP A 72 6.386 0.086 -1.795 1.00 0.47 H new ATOM 0 HB3 ASP A 72 6.469 1.510 -2.813 1.00 0.47 H new ATOM 974 N MET A 73 6.583 1.127 1.065 1.00 0.26 N ATOM 975 CA MET A 73 6.362 0.444 2.329 1.00 0.28 C ATOM 976 C MET A 73 5.020 -0.265 2.305 1.00 0.22 C ATOM 977 O MET A 73 3.977 0.373 2.204 1.00 0.20 O ATOM 978 CB MET A 73 6.391 1.456 3.482 1.00 0.32 C ATOM 979 CG MET A 73 7.752 2.090 3.685 1.00 0.46 C ATOM 980 SD MET A 73 7.733 3.443 4.870 1.00 1.34 S ATOM 981 CE MET A 73 9.477 3.836 4.942 1.00 2.00 C ATOM 0 H MET A 73 5.887 1.842 0.853 1.00 0.26 H new ATOM 0 HA MET A 73 7.153 -0.291 2.478 1.00 0.28 H new ATOM 0 HB2 MET A 73 5.658 2.239 3.288 1.00 0.32 H new ATOM 0 HB3 MET A 73 6.089 0.957 4.403 1.00 0.32 H new ATOM 0 HG2 MET A 73 8.454 1.328 4.024 1.00 0.46 H new ATOM 0 HG3 MET A 73 8.120 2.459 2.728 1.00 0.46 H new ATOM 0 HE1 MET A 73 9.604 4.869 5.266 1.00 2.00 H new ATOM 0 HE2 MET A 73 9.971 3.170 5.650 1.00 2.00 H new ATOM 0 HE3 MET A 73 9.920 3.708 3.954 1.00 2.00 H new ATOM 991 N THR A 74 5.041 -1.581 2.403 1.00 0.23 N ATOM 992 CA THR A 74 3.811 -2.348 2.358 1.00 0.21 C ATOM 993 C THR A 74 3.341 -2.725 3.756 1.00 0.26 C ATOM 994 O THR A 74 4.000 -3.487 4.467 1.00 0.34 O ATOM 995 CB THR A 74 3.975 -3.614 1.501 1.00 0.23 C ATOM 996 OG1 THR A 74 4.440 -3.251 0.195 1.00 0.23 O ATOM 997 CG2 THR A 74 2.656 -4.363 1.381 1.00 0.29 C ATOM 0 H THR A 74 5.889 -2.137 2.513 1.00 0.23 H new ATOM 0 HA THR A 74 3.054 -1.713 1.899 1.00 0.21 H new ATOM 0 HB THR A 74 4.701 -4.268 1.985 1.00 0.23 H new ATOM 0 HG1 THR A 74 5.417 -3.174 0.205 1.00 0.23 H new ATOM 0 HG21 THR A 74 2.798 -5.255 0.770 1.00 0.29 H new ATOM 0 HG22 THR A 74 2.311 -4.654 2.373 1.00 0.29 H new ATOM 0 HG23 THR A 74 1.912 -3.718 0.913 1.00 0.29 H new ATOM 1005 N GLY A 75 2.201 -2.171 4.137 1.00 0.27 N ATOM 1006 CA GLY A 75 1.606 -2.480 5.416 1.00 0.32 C ATOM 1007 C GLY A 75 0.310 -3.240 5.243 1.00 0.24 C ATOM 1008 O GLY A 75 -0.275 -3.230 4.156 1.00 0.25 O ATOM 0 H GLY A 75 1.673 -1.505 3.574 1.00 0.27 H new ATOM 0 HA2 GLY A 75 2.302 -3.072 6.011 1.00 0.32 H new ATOM 0 HA3 GLY A 75 1.420 -1.558 5.967 1.00 0.32 H new ATOM 1012 N SER A 76 -0.132 -3.912 6.295 1.00 0.38 N ATOM 1013 CA SER A 76 -1.368 -4.678 6.243 1.00 0.50 C ATOM 1014 C SER A 76 -2.571 -3.741 6.226 1.00 0.61 C ATOM 1015 O SER A 76 -2.434 -2.571 6.578 1.00 1.52 O ATOM 1016 CB SER A 76 -1.448 -5.618 7.444 1.00 0.73 C ATOM 1017 OG SER A 76 -0.253 -6.373 7.580 1.00 1.40 O ATOM 0 H SER A 76 0.347 -3.943 7.195 1.00 0.38 H new ATOM 0 HA SER A 76 -1.377 -5.271 5.328 1.00 0.50 H new ATOM 0 HB2 SER A 76 -1.623 -5.040 8.352 1.00 0.73 H new ATOM 0 HB3 SER A 76 -2.297 -6.292 7.327 1.00 0.73 H new ATOM 0 HG SER A 76 -0.327 -6.966 8.357 1.00 1.40 H new