USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 464 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 19 HIS :FLIP no HE2:sc= -2.91 F(o=-9.6!,f=-7.1) USER MOD Set 1.2: A 21 SER OG : rot -160:sc= -1.82 USER MOD Set 1.3: A 22 LYS NZ :NH3+ 152:sc= -2.36 (180deg=-3.49!) USER MOD Single : A 3 THR OG1 : rot 28:sc= 0.435 USER MOD Single : A 5 GLN : amide:sc= -0.968! X(o=-0.97!,f=-0.88) USER MOD Single : A 6 HIS : no HE2:sc= -0.103 X(o=-0.1,f=-0.51) USER MOD Single : A 8 TYR OH : rot -151:sc= -2.49! USER MOD Single : A 11 SER OG : rot 76:sc= -3.19! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.382 USER MOD Single : A 15 SER OG : rot 107:sc= 0.00091 USER MOD Single : A 16 ASN : amide:sc= -1.68 K(o=-1.7,f=-5.1!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.107 F(o=-1.4,f=0.11) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -4.51! X(o=-4.5!,f=-4.9) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -2.87! C(o=-3.6!,f=-2.9!) USER MOD Single : A 31 ASN : amide:sc=-0.00574 K(o=-0.0057,f=-1.3) USER MOD Single : A 32 ASN : amide:sc= -6.67! C(o=-6.7!,f=-7.8!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -5.4! C(o=-5.4!,f=-8.8!) USER MOD Single : A 38 LYS NZ :NH3+ -115:sc= 0.128 (180deg=-1.22!) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.392 USER MOD Single : A 41 GLN : amide:sc= -4.01! C(o=-4!,f=-7.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 49:sc= 0.0165 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.846 F(o=-1.4,f=-0.85) USER MOD Single : A 56 THR OG1 : rot 24:sc= 0.876 USER MOD Single : A 58 LYS NZ :NH3+ -156:sc= -0.132 (180deg=-0.685) USER MOD Single : A 60 SER OG : rot 180:sc=-0.00543 USER MOD Single : A 62 TYR OH : rot 180:sc= -0.569 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -3.02! C(o=-3!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 10.781 3.526 -5.343 1.00 0.00 N ATOM 25 CA THR A 3 9.771 3.450 -6.385 1.00 0.00 C ATOM 26 C THR A 3 8.384 3.254 -5.769 1.00 0.00 C ATOM 27 O THR A 3 8.077 2.181 -5.252 1.00 0.00 O ATOM 28 CB THR A 3 10.171 2.333 -7.350 1.00 0.00 C ATOM 29 OG1 THR A 3 11.501 2.668 -7.737 1.00 0.00 O ATOM 30 CG2 THR A 3 9.380 2.379 -8.659 1.00 0.00 C ATOM 0 HA THR A 3 9.713 4.381 -6.949 1.00 0.00 H new ATOM 0 HB THR A 3 10.021 1.367 -6.869 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.931 3.179 -7.020 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.703 1.565 -9.308 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.316 2.273 -8.445 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.557 3.332 -9.157 1.00 0.00 H new ATOM 38 N TRP A 4 7.583 4.307 -5.847 1.00 0.00 N ATOM 39 CA TRP A 4 6.236 4.264 -5.304 1.00 0.00 C ATOM 40 C TRP A 4 5.259 4.132 -6.473 1.00 0.00 C ATOM 41 O TRP A 4 5.428 4.780 -7.505 1.00 0.00 O ATOM 42 CB TRP A 4 5.959 5.487 -4.428 1.00 0.00 C ATOM 43 CG TRP A 4 4.720 5.349 -3.541 1.00 0.00 C ATOM 44 CD1 TRP A 4 4.302 4.267 -2.870 1.00 0.00 C ATOM 45 CD2 TRP A 4 3.750 6.378 -3.253 1.00 0.00 C ATOM 46 NE1 TRP A 4 3.138 4.522 -2.174 1.00 0.00 N ATOM 47 CE2 TRP A 4 2.791 5.847 -2.414 1.00 0.00 C ATOM 48 CE3 TRP A 4 3.684 7.714 -3.687 1.00 0.00 C ATOM 49 CZ2 TRP A 4 1.698 6.580 -1.937 1.00 0.00 C ATOM 50 CZ3 TRP A 4 2.585 8.433 -3.202 1.00 0.00 C ATOM 51 CH2 TRP A 4 1.612 7.913 -2.357 1.00 0.00 C ATOM 0 H TRP A 4 7.841 5.195 -6.278 1.00 0.00 H new ATOM 0 HA TRP A 4 6.112 3.402 -4.648 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.827 5.672 -3.796 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.839 6.361 -5.069 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.812 3.315 -2.873 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.626 3.860 -1.591 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.423 8.151 -4.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.961 6.141 -1.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.486 9.465 -3.506 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.793 8.534 -2.026 1.00 0.00 H new ATOM 62 N GLN A 5 4.257 3.288 -6.274 1.00 0.00 N ATOM 63 CA GLN A 5 3.253 3.062 -7.299 1.00 0.00 C ATOM 64 C GLN A 5 1.878 2.858 -6.660 1.00 0.00 C ATOM 65 O GLN A 5 1.434 1.724 -6.482 1.00 0.00 O ATOM 66 CB GLN A 5 3.629 1.871 -8.183 1.00 0.00 C ATOM 67 CG GLN A 5 4.094 2.338 -9.564 1.00 0.00 C ATOM 68 CD GLN A 5 3.237 3.501 -10.066 1.00 0.00 C ATOM 69 OE1 GLN A 5 2.108 3.333 -10.498 1.00 0.00 O ATOM 70 NE2 GLN A 5 3.834 4.687 -9.987 1.00 0.00 N ATOM 0 H GLN A 5 4.119 2.752 -5.417 1.00 0.00 H new ATOM 0 HA GLN A 5 3.208 3.945 -7.936 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.421 1.294 -7.705 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.771 1.207 -8.289 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.139 2.646 -9.515 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.038 1.509 -10.270 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.781 4.757 -9.615 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.345 5.526 -10.298 1.00 0.00 H new ATOM 79 N HIS A 6 1.242 3.973 -6.331 1.00 0.00 N ATOM 80 CA HIS A 6 -0.073 3.930 -5.715 1.00 0.00 C ATOM 81 C HIS A 6 -1.149 4.102 -6.790 1.00 0.00 C ATOM 82 O HIS A 6 -1.043 4.979 -7.645 1.00 0.00 O ATOM 83 CB HIS A 6 -0.183 4.967 -4.596 1.00 0.00 C ATOM 84 CG HIS A 6 -1.164 6.078 -4.882 1.00 0.00 C ATOM 85 ND1 HIS A 6 -2.432 6.120 -4.327 1.00 0.00 N ATOM 86 CD2 HIS A 6 -1.052 7.187 -5.668 1.00 0.00 C ATOM 87 CE1 HIS A 6 -3.045 7.209 -4.768 1.00 0.00 C ATOM 88 NE2 HIS A 6 -2.189 7.868 -5.599 1.00 0.00 N ATOM 0 H HIS A 6 1.613 4.911 -6.479 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.227 2.958 -5.247 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.479 4.463 -3.676 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.801 5.402 -4.420 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.827 5.430 -3.688 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.185 7.464 -6.249 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.047 7.520 -4.513 1.00 0.00 H new ATOM 96 N GLY A 7 -2.160 3.249 -6.710 1.00 0.00 N ATOM 97 CA GLY A 7 -3.255 3.295 -7.665 1.00 0.00 C ATOM 98 C GLY A 7 -4.583 2.937 -6.995 1.00 0.00 C ATOM 99 O GLY A 7 -4.688 2.817 -5.777 1.00 0.00 O ATOM 0 H GLY A 7 -2.244 2.522 -5.999 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.321 4.292 -8.101 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.058 2.602 -8.483 1.00 0.00 H new ATOM 103 N TYR A 8 -5.609 2.767 -7.832 1.00 0.00 N ATOM 104 CA TYR A 8 -6.934 2.426 -7.355 1.00 0.00 C ATOM 105 C TYR A 8 -7.727 1.757 -8.468 1.00 0.00 C ATOM 106 O TYR A 8 -8.083 2.433 -9.433 1.00 0.00 O ATOM 107 CB TYR A 8 -7.639 3.691 -6.872 1.00 0.00 C ATOM 108 CG TYR A 8 -8.538 3.462 -5.680 1.00 0.00 C ATOM 109 CD1 TYR A 8 -9.355 2.326 -5.627 1.00 0.00 C ATOM 110 CD2 TYR A 8 -8.554 4.385 -4.628 1.00 0.00 C ATOM 111 CE1 TYR A 8 -10.188 2.114 -4.522 1.00 0.00 C ATOM 112 CE2 TYR A 8 -9.387 4.173 -3.523 1.00 0.00 C ATOM 113 CZ TYR A 8 -10.204 3.038 -3.470 1.00 0.00 C ATOM 114 OH TYR A 8 -11.016 2.832 -2.394 1.00 0.00 O ATOM 0 H TYR A 8 -5.538 2.862 -8.845 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.857 1.727 -6.522 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.889 4.439 -6.613 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.231 4.102 -7.690 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.343 1.613 -6.438 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.924 5.261 -4.669 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.818 1.238 -4.481 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.399 4.885 -2.711 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.272 3.695 -2.007 1.00 0.00 H new ATOM 124 N GLY A 9 -7.986 0.467 -8.319 1.00 0.00 N ATOM 125 CA GLY A 9 -8.737 -0.267 -9.324 1.00 0.00 C ATOM 126 C GLY A 9 -10.242 -0.068 -9.137 1.00 0.00 C ATOM 127 O GLY A 9 -11.011 -1.027 -9.195 1.00 0.00 O ATOM 0 H GLY A 9 -7.689 -0.090 -7.517 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.443 0.067 -10.319 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.496 -1.328 -9.260 1.00 0.00 H new ATOM 131 N VAL A 10 -10.619 1.183 -8.917 1.00 0.00 N ATOM 132 CA VAL A 10 -12.019 1.519 -8.721 1.00 0.00 C ATOM 133 C VAL A 10 -12.750 0.315 -8.125 1.00 0.00 C ATOM 134 O VAL A 10 -13.537 -0.338 -8.808 1.00 0.00 O ATOM 135 CB VAL A 10 -12.631 1.998 -10.039 1.00 0.00 C ATOM 136 CG1 VAL A 10 -12.044 1.233 -11.226 1.00 0.00 C ATOM 137 CG2 VAL A 10 -14.156 1.880 -10.010 1.00 0.00 C ATOM 0 H VAL A 10 -9.979 1.976 -8.870 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.119 2.342 -8.013 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.379 3.051 -10.162 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.496 1.593 -12.150 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.966 1.391 -11.264 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.251 0.169 -11.111 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.566 2.227 -10.959 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.437 0.839 -9.852 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -14.553 2.490 -9.199 1.00 0.00 H new ATOM 147 N SER A 11 -12.464 0.057 -6.857 1.00 0.00 N ATOM 148 CA SER A 11 -13.085 -1.057 -6.162 1.00 0.00 C ATOM 149 C SER A 11 -12.202 -1.502 -4.994 1.00 0.00 C ATOM 150 O SER A 11 -12.706 -1.852 -3.928 1.00 0.00 O ATOM 151 CB SER A 11 -13.336 -2.229 -7.113 1.00 0.00 C ATOM 152 OG SER A 11 -14.700 -2.304 -7.518 1.00 0.00 O ATOM 0 H SER A 11 -11.810 0.601 -6.293 1.00 0.00 H new ATOM 0 HA SER A 11 -14.049 -0.725 -5.776 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.702 -2.124 -7.993 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.051 -3.160 -6.624 1.00 0.00 H new ATOM 0 HG SER A 11 -14.879 -1.616 -8.192 1.00 0.00 H new ATOM 158 N SER A 12 -10.899 -1.474 -5.234 1.00 0.00 N ATOM 159 CA SER A 12 -9.942 -1.871 -4.216 1.00 0.00 C ATOM 160 C SER A 12 -8.769 -0.889 -4.190 1.00 0.00 C ATOM 161 O SER A 12 -8.649 -0.035 -5.068 1.00 0.00 O ATOM 162 CB SER A 12 -9.436 -3.294 -4.459 1.00 0.00 C ATOM 163 OG SER A 12 -9.756 -3.758 -5.768 1.00 0.00 O ATOM 0 H SER A 12 -10.484 -1.182 -6.119 1.00 0.00 H new ATOM 0 HA SER A 12 -10.445 -1.854 -3.249 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.356 -3.324 -4.318 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.873 -3.965 -3.720 1.00 0.00 H new ATOM 0 HG SER A 12 -9.415 -4.669 -5.885 1.00 0.00 H new ATOM 169 N ALA A 13 -7.933 -1.042 -3.173 1.00 0.00 N ATOM 170 CA ALA A 13 -6.774 -0.178 -3.021 1.00 0.00 C ATOM 171 C ALA A 13 -5.511 -1.038 -2.940 1.00 0.00 C ATOM 172 O ALA A 13 -5.448 -2.042 -2.235 1.00 0.00 O ATOM 173 CB ALA A 13 -6.956 0.709 -1.788 1.00 0.00 C ATOM 0 H ALA A 13 -8.035 -1.751 -2.447 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.670 0.481 -3.883 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.087 1.357 -1.674 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.851 1.320 -1.908 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.060 0.083 -0.902 1.00 0.00 H new ATOM 179 N TYR A 14 -4.490 -0.613 -3.689 1.00 0.00 N ATOM 180 CA TYR A 14 -3.225 -1.317 -3.724 1.00 0.00 C ATOM 181 C TYR A 14 -2.077 -0.321 -3.641 1.00 0.00 C ATOM 182 O TYR A 14 -2.218 0.792 -4.145 1.00 0.00 O ATOM 183 CB TYR A 14 -3.136 -2.138 -5.007 1.00 0.00 C ATOM 184 CG TYR A 14 -2.799 -1.315 -6.228 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.515 -0.777 -6.376 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.770 -1.090 -7.211 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.202 -0.014 -7.507 1.00 0.00 C ATOM 188 CE2 TYR A 14 -3.457 -0.327 -8.342 1.00 0.00 C ATOM 189 CZ TYR A 14 -2.173 0.211 -8.490 1.00 0.00 C ATOM 190 OH TYR A 14 -1.868 0.953 -9.593 1.00 0.00 O ATOM 0 H TYR A 14 -4.525 0.219 -4.278 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.157 -1.992 -2.871 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.380 -2.913 -4.881 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.087 -2.644 -5.171 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.766 -0.951 -5.618 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.760 -1.505 -7.097 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.212 0.401 -7.621 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.206 -0.153 -9.100 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.654 1.011 -10.176 1.00 0.00 H new ATOM 200 N SER A 15 -0.981 -0.729 -3.018 1.00 0.00 N ATOM 201 CA SER A 15 0.172 0.144 -2.884 1.00 0.00 C ATOM 202 C SER A 15 1.461 -0.680 -2.922 1.00 0.00 C ATOM 203 O SER A 15 1.687 -1.525 -2.058 1.00 0.00 O ATOM 204 CB SER A 15 0.100 0.956 -1.589 1.00 0.00 C ATOM 205 OG SER A 15 0.383 2.335 -1.807 1.00 0.00 O ATOM 0 H SER A 15 -0.867 -1.653 -2.601 1.00 0.00 H new ATOM 0 HA SER A 15 0.170 0.843 -3.721 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.894 0.855 -1.152 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.809 0.550 -0.867 1.00 0.00 H new ATOM 0 HG SER A 15 -0.445 2.854 -1.734 1.00 0.00 H new ATOM 211 N ASN A 16 2.271 -0.406 -3.934 1.00 0.00 N ATOM 212 CA ASN A 16 3.530 -1.112 -4.097 1.00 0.00 C ATOM 213 C ASN A 16 4.685 -0.112 -4.019 1.00 0.00 C ATOM 214 O ASN A 16 4.767 0.851 -4.778 1.00 0.00 O ATOM 215 CB ASN A 16 3.599 -1.809 -5.457 1.00 0.00 C ATOM 216 CG ASN A 16 2.276 -2.504 -5.786 1.00 0.00 C ATOM 217 OD1 ASN A 16 1.530 -2.918 -4.914 1.00 0.00 O ATOM 218 ND2 ASN A 16 2.028 -2.607 -7.088 1.00 0.00 N ATOM 0 H ASN A 16 2.080 0.295 -4.649 1.00 0.00 H new ATOM 0 HA ASN A 16 3.603 -1.858 -3.306 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.833 -1.079 -6.232 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.407 -2.541 -5.454 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.170 -3.054 -7.410 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.696 -2.239 -7.765 1.00 0.00 H new ATOM 225 N TYR A 17 5.588 -0.365 -3.069 1.00 0.00 N ATOM 226 CA TYR A 17 6.740 0.489 -2.864 1.00 0.00 C ATOM 227 C TYR A 17 8.001 -0.359 -2.771 1.00 0.00 C ATOM 228 O TYR A 17 8.023 -1.307 -1.988 1.00 0.00 O ATOM 229 CB TYR A 17 6.544 1.309 -1.592 1.00 0.00 C ATOM 230 CG TYR A 17 7.167 2.683 -1.659 1.00 0.00 C ATOM 231 CD1 TYR A 17 8.479 2.835 -2.125 1.00 0.00 C ATOM 232 CD2 TYR A 17 6.433 3.805 -1.255 1.00 0.00 C ATOM 233 CE1 TYR A 17 9.056 4.109 -2.188 1.00 0.00 C ATOM 234 CE2 TYR A 17 7.011 5.079 -1.317 1.00 0.00 C ATOM 235 CZ TYR A 17 8.322 5.231 -1.784 1.00 0.00 C ATOM 236 OH TYR A 17 8.885 6.472 -1.845 1.00 0.00 O ATOM 0 H TYR A 17 5.535 -1.160 -2.432 1.00 0.00 H new ATOM 0 HA TYR A 17 6.847 1.171 -3.707 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.477 1.412 -1.396 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.972 0.766 -0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 17 9.045 1.970 -2.436 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.421 3.688 -0.896 1.00 0.00 H new ATOM 0 HE1 TYR A 17 10.067 4.226 -2.548 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.445 5.944 -1.005 1.00 0.00 H new ATOM 0 HH TYR A 17 8.241 7.139 -1.529 1.00 0.00 H new ATOM 246 N HIS A 18 9.010 -0.010 -3.555 1.00 0.00 N ATOM 247 CA HIS A 18 10.259 -0.752 -3.543 1.00 0.00 C ATOM 248 C HIS A 18 11.310 0.023 -2.746 1.00 0.00 C ATOM 249 O HIS A 18 11.243 1.248 -2.651 1.00 0.00 O ATOM 250 CB HIS A 18 10.713 -1.074 -4.968 1.00 0.00 C ATOM 251 CG HIS A 18 11.979 -1.894 -5.039 1.00 0.00 C ATOM 252 ND1 HIS A 18 12.178 -3.239 -4.928 1.00 0.00 N flip ATOM 253 CD2 HIS A 18 13.227 -1.331 -5.245 1.00 0.00 C flip ATOM 254 CE1 HIS A 18 13.475 -3.484 -5.061 1.00 0.00 C flip ATOM 255 NE2 HIS A 18 14.127 -2.302 -5.257 1.00 0.00 N flip ATOM 0 H HIS A 18 8.988 0.777 -4.203 1.00 0.00 H new ATOM 0 HA HIS A 18 10.112 -1.711 -3.045 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.915 -1.612 -5.480 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.866 -0.140 -5.509 1.00 0.00 H new ATOM 0 HD1 HIS A 18 11.452 -3.938 -4.770 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.432 -0.278 -5.374 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.938 -4.459 -5.021 1.00 0.00 H new ATOM 263 N HIS A 19 12.256 -0.722 -2.194 1.00 0.00 N ATOM 264 CA HIS A 19 13.320 -0.120 -1.408 1.00 0.00 C ATOM 265 C HIS A 19 14.476 -1.112 -1.265 1.00 0.00 C ATOM 266 O HIS A 19 14.264 -2.272 -0.915 1.00 0.00 O ATOM 267 CB HIS A 19 12.788 0.370 -0.060 1.00 0.00 C ATOM 268 CG HIS A 19 13.198 1.782 0.285 1.00 0.00 C ATOM 269 ND1 HIS A 19 12.493 2.949 0.247 1.00 0.00 N flip ATOM 270 CD2 HIS A 19 14.469 2.107 0.727 1.00 0.00 C flip ATOM 271 CE1 HIS A 19 13.290 3.933 0.646 1.00 0.00 C flip ATOM 272 NE2 HIS A 19 14.515 3.413 0.944 1.00 0.00 N flip ATOM 0 H HIS A 19 12.308 -1.737 -2.275 1.00 0.00 H new ATOM 0 HA HIS A 19 13.705 0.761 -1.923 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.700 0.310 -0.067 1.00 0.00 H new ATOM 0 HB3 HIS A 19 13.139 -0.301 0.724 1.00 0.00 H new ATOM 0 HD1 HIS A 19 11.519 3.049 -0.039 1.00 0.00 H new ATOM 0 HD2 HIS A 19 15.284 1.414 0.871 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.014 4.974 0.722 1.00 0.00 H new ATOM 280 N GLY A 20 15.674 -0.619 -1.542 1.00 0.00 N ATOM 281 CA GLY A 20 16.864 -1.447 -1.448 1.00 0.00 C ATOM 282 C GLY A 20 17.976 -0.725 -0.686 1.00 0.00 C ATOM 283 O GLY A 20 19.152 -0.860 -1.019 1.00 0.00 O ATOM 0 H GLY A 20 15.846 0.344 -1.832 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.621 -2.383 -0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 20 17.212 -1.705 -2.448 1.00 0.00 H new ATOM 287 N SER A 21 17.565 0.028 0.325 1.00 0.00 N ATOM 288 CA SER A 21 18.512 0.772 1.137 1.00 0.00 C ATOM 289 C SER A 21 18.226 0.537 2.622 1.00 0.00 C ATOM 290 O SER A 21 19.142 0.271 3.399 1.00 0.00 O ATOM 291 CB SER A 21 18.457 2.267 0.817 1.00 0.00 C ATOM 292 OG SER A 21 17.131 2.783 0.903 1.00 0.00 O ATOM 0 H SER A 21 16.589 0.138 0.600 1.00 0.00 H new ATOM 0 HA SER A 21 19.515 0.415 0.905 1.00 0.00 H new ATOM 0 HB2 SER A 21 19.103 2.810 1.508 1.00 0.00 H new ATOM 0 HB3 SER A 21 18.848 2.438 -0.186 1.00 0.00 H new ATOM 0 HG SER A 21 17.074 3.623 0.401 1.00 0.00 H new ATOM 298 N LYS A 22 16.953 0.643 2.970 1.00 0.00 N ATOM 299 CA LYS A 22 16.535 0.445 4.348 1.00 0.00 C ATOM 300 C LYS A 22 15.128 -0.156 4.369 1.00 0.00 C ATOM 301 O LYS A 22 14.370 -0.003 3.412 1.00 0.00 O ATOM 302 CB LYS A 22 16.657 1.750 5.138 1.00 0.00 C ATOM 303 CG LYS A 22 16.003 2.910 4.384 1.00 0.00 C ATOM 304 CD LYS A 22 15.445 3.951 5.357 1.00 0.00 C ATOM 305 CE LYS A 22 15.093 5.249 4.629 1.00 0.00 C ATOM 306 NZ LYS A 22 14.452 4.956 3.328 1.00 0.00 N ATOM 0 H LYS A 22 16.197 0.863 2.322 1.00 0.00 H new ATOM 0 HA LYS A 22 17.194 -0.266 4.847 1.00 0.00 H new ATOM 0 HB2 LYS A 22 16.186 1.634 6.114 1.00 0.00 H new ATOM 0 HB3 LYS A 22 17.709 1.974 5.317 1.00 0.00 H new ATOM 0 HG2 LYS A 22 16.734 3.378 3.725 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.200 2.531 3.752 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.557 3.554 5.850 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.179 4.155 6.137 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.422 5.848 5.245 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.995 5.841 4.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.816 5.738 3.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.184 4.850 2.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.905 4.074 3.401 1.00 0.00 H new ATOM 319 N THR A 23 14.823 -0.828 5.469 1.00 0.00 N ATOM 320 CA THR A 23 13.521 -1.453 5.627 1.00 0.00 C ATOM 321 C THR A 23 12.415 -0.510 5.150 1.00 0.00 C ATOM 322 O THR A 23 12.585 0.708 5.160 1.00 0.00 O ATOM 323 CB THR A 23 13.372 -1.873 7.090 1.00 0.00 C ATOM 324 OG1 THR A 23 14.373 -2.872 7.268 1.00 0.00 O ATOM 325 CG2 THR A 23 12.058 -2.611 7.357 1.00 0.00 C ATOM 0 H THR A 23 15.455 -0.953 6.260 1.00 0.00 H new ATOM 0 HA THR A 23 13.433 -2.345 5.007 1.00 0.00 H new ATOM 0 HB THR A 23 13.429 -0.991 7.728 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.348 -3.199 8.191 1.00 0.00 H new ATOM 0 HG21 THR A 23 12.003 -2.887 8.410 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.219 -1.962 7.107 1.00 0.00 H new ATOM 0 HG23 THR A 23 12.015 -3.511 6.744 1.00 0.00 H new ATOM 333 N HIS A 24 11.305 -1.109 4.743 1.00 0.00 N ATOM 334 CA HIS A 24 10.171 -0.337 4.263 1.00 0.00 C ATOM 335 C HIS A 24 8.882 -1.135 4.472 1.00 0.00 C ATOM 336 O HIS A 24 8.914 -2.362 4.555 1.00 0.00 O ATOM 337 CB HIS A 24 10.378 0.084 2.807 1.00 0.00 C ATOM 338 CG HIS A 24 10.562 -1.072 1.853 1.00 0.00 C ATOM 339 ND1 HIS A 24 11.625 -1.954 1.941 1.00 0.00 N ATOM 340 CD2 HIS A 24 9.808 -1.481 0.793 1.00 0.00 C ATOM 341 CE1 HIS A 24 11.507 -2.849 0.972 1.00 0.00 C ATOM 342 NE2 HIS A 24 10.380 -2.554 0.261 1.00 0.00 N ATOM 0 H HIS A 24 11.167 -2.120 4.736 1.00 0.00 H new ATOM 0 HA HIS A 24 10.084 0.585 4.838 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.520 0.674 2.485 1.00 0.00 H new ATOM 0 HB3 HIS A 24 11.252 0.733 2.748 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.900 -1.012 0.445 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.184 -3.668 0.778 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.034 -3.073 -0.546 1.00 0.00 H new ATOM 351 N SER A 25 7.779 -0.405 4.551 1.00 0.00 N ATOM 352 CA SER A 25 6.482 -1.029 4.749 1.00 0.00 C ATOM 353 C SER A 25 5.395 -0.209 4.052 1.00 0.00 C ATOM 354 O SER A 25 5.399 1.019 4.120 1.00 0.00 O ATOM 355 CB SER A 25 6.163 -1.177 6.238 1.00 0.00 C ATOM 356 OG SER A 25 5.749 0.056 6.820 1.00 0.00 O ATOM 0 H SER A 25 7.757 0.612 4.481 1.00 0.00 H new ATOM 0 HA SER A 25 6.512 -2.027 4.311 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.377 -1.921 6.368 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.044 -1.548 6.762 1.00 0.00 H new ATOM 0 HG SER A 25 5.553 -0.080 7.770 1.00 0.00 H new ATOM 362 N ALA A 26 4.488 -0.921 3.398 1.00 0.00 N ATOM 363 CA ALA A 26 3.397 -0.274 2.689 1.00 0.00 C ATOM 364 C ALA A 26 2.071 -0.648 3.354 1.00 0.00 C ATOM 365 O ALA A 26 1.661 -1.807 3.321 1.00 0.00 O ATOM 366 CB ALA A 26 3.442 -0.671 1.212 1.00 0.00 C ATOM 0 H ALA A 26 4.487 -1.940 3.344 1.00 0.00 H new ATOM 0 HA ALA A 26 3.496 0.810 2.738 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.624 -0.186 0.680 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.392 -0.358 0.780 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.342 -1.753 1.123 1.00 0.00 H new ATOM 372 N THR A 27 1.436 0.356 3.941 1.00 0.00 N ATOM 373 CA THR A 27 0.165 0.148 4.612 1.00 0.00 C ATOM 374 C THR A 27 -0.963 0.838 3.844 1.00 0.00 C ATOM 375 O THR A 27 -0.822 1.986 3.425 1.00 0.00 O ATOM 376 CB THR A 27 0.306 0.637 6.055 1.00 0.00 C ATOM 377 OG1 THR A 27 1.586 0.159 6.460 1.00 0.00 O ATOM 378 CG2 THR A 27 -0.670 -0.058 7.007 1.00 0.00 C ATOM 0 H THR A 27 1.779 1.316 3.966 1.00 0.00 H new ATOM 0 HA THR A 27 -0.101 -0.909 4.637 1.00 0.00 H new ATOM 0 HB THR A 27 0.143 1.714 6.091 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.760 0.433 7.385 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.528 0.326 8.017 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.693 0.137 6.685 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.485 -1.132 6.997 1.00 0.00 H new ATOM 386 N VAL A 28 -2.059 0.110 3.682 1.00 0.00 N ATOM 387 CA VAL A 28 -3.210 0.639 2.971 1.00 0.00 C ATOM 388 C VAL A 28 -4.487 0.261 3.725 1.00 0.00 C ATOM 389 O VAL A 28 -4.721 -0.914 4.007 1.00 0.00 O ATOM 390 CB VAL A 28 -3.203 0.145 1.523 1.00 0.00 C ATOM 391 CG1 VAL A 28 -3.173 -1.383 1.465 1.00 0.00 C ATOM 392 CG2 VAL A 28 -4.400 0.700 0.749 1.00 0.00 C ATOM 0 H VAL A 28 -2.174 -0.842 4.031 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.166 1.727 2.929 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.295 0.516 1.047 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.169 -1.708 0.424 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.275 -1.748 1.963 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.054 -1.784 1.966 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.371 0.334 -0.277 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.324 0.373 1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.358 1.789 0.747 1.00 0.00 H new ATOM 402 N VAL A 29 -5.279 1.278 4.030 1.00 0.00 N ATOM 403 CA VAL A 29 -6.526 1.067 4.746 1.00 0.00 C ATOM 404 C VAL A 29 -7.701 1.400 3.824 1.00 0.00 C ATOM 405 O VAL A 29 -7.669 2.400 3.109 1.00 0.00 O ATOM 406 CB VAL A 29 -6.531 1.883 6.040 1.00 0.00 C ATOM 407 CG1 VAL A 29 -7.876 1.762 6.760 1.00 0.00 C ATOM 408 CG2 VAL A 29 -5.379 1.465 6.956 1.00 0.00 C ATOM 0 H VAL A 29 -5.082 2.251 3.795 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.627 0.021 5.037 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.386 2.931 5.776 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.852 2.352 7.677 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.670 2.131 6.111 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.064 0.717 7.006 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.405 2.060 7.869 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.479 0.409 7.208 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.430 1.627 6.444 1.00 0.00 H new ATOM 418 N ASN A 30 -8.711 0.544 3.872 1.00 0.00 N ATOM 419 CA ASN A 30 -9.894 0.735 3.050 1.00 0.00 C ATOM 420 C ASN A 30 -10.988 1.403 3.886 1.00 0.00 C ATOM 421 O ASN A 30 -11.504 0.806 4.829 1.00 0.00 O ATOM 422 CB ASN A 30 -10.435 -0.604 2.545 1.00 0.00 C ATOM 423 CG ASN A 30 -11.360 -0.403 1.343 1.00 0.00 C ATOM 424 OD1 ASN A 30 -12.116 -1.459 1.059 1.00 0.00 O flip ATOM 425 ND2 ASN A 30 -11.384 0.643 0.714 1.00 0.00 N flip ATOM 0 H ASN A 30 -8.735 -0.284 4.467 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.617 1.356 2.198 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.605 -1.253 2.265 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.977 -1.107 3.346 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.776 1.416 0.986 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.012 0.744 -0.084 1.00 0.00 H new ATOM 432 N ASN A 31 -11.308 2.632 3.509 1.00 0.00 N ATOM 433 CA ASN A 31 -12.331 3.387 4.212 1.00 0.00 C ATOM 434 C ASN A 31 -13.652 3.283 3.448 1.00 0.00 C ATOM 435 O ASN A 31 -13.990 4.166 2.661 1.00 0.00 O ATOM 436 CB ASN A 31 -11.955 4.867 4.307 1.00 0.00 C ATOM 437 CG ASN A 31 -12.714 5.554 5.444 1.00 0.00 C ATOM 438 OD1 ASN A 31 -13.565 4.973 6.097 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.359 6.820 5.644 1.00 0.00 N ATOM 0 H ASN A 31 -10.877 3.124 2.726 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.425 2.973 5.216 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.882 4.963 4.471 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.179 5.364 3.363 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.807 7.365 6.381 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.639 7.246 5.061 1.00 0.00 H new ATOM 446 N ASN A 32 -14.364 2.195 3.705 1.00 0.00 N ATOM 447 CA ASN A 32 -15.640 1.963 3.051 1.00 0.00 C ATOM 448 C ASN A 32 -16.370 0.820 3.758 1.00 0.00 C ATOM 449 O ASN A 32 -17.477 1.003 4.262 1.00 0.00 O ATOM 450 CB ASN A 32 -15.444 1.566 1.586 1.00 0.00 C ATOM 451 CG ASN A 32 -16.665 0.813 1.055 1.00 0.00 C ATOM 452 OD1 ASN A 32 -16.558 -0.172 0.343 1.00 0.00 O ATOM 453 ND2 ASN A 32 -17.829 1.330 1.438 1.00 0.00 N ATOM 0 H ASN A 32 -14.081 1.464 4.358 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.217 2.886 3.100 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.272 2.458 0.984 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.556 0.941 1.490 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -18.703 0.900 1.135 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.848 2.157 2.035 1.00 0.00 H new ATOM 460 N THR A 33 -15.721 -0.335 3.772 1.00 0.00 N ATOM 461 CA THR A 33 -16.295 -1.509 4.408 1.00 0.00 C ATOM 462 C THR A 33 -15.530 -1.849 5.688 1.00 0.00 C ATOM 463 O THR A 33 -15.992 -2.653 6.496 1.00 0.00 O ATOM 464 CB THR A 33 -16.303 -2.645 3.384 1.00 0.00 C ATOM 465 OG1 THR A 33 -14.927 -2.977 3.223 1.00 0.00 O ATOM 466 CG2 THR A 33 -16.738 -2.178 1.993 1.00 0.00 C ATOM 0 H THR A 33 -14.803 -0.483 3.353 1.00 0.00 H new ATOM 0 HA THR A 33 -17.323 -1.327 4.720 1.00 0.00 H new ATOM 0 HB THR A 33 -16.970 -3.436 3.726 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.840 -3.708 2.576 1.00 0.00 H new ATOM 0 HG21 THR A 33 -16.726 -3.023 1.305 1.00 0.00 H new ATOM 0 HG22 THR A 33 -17.746 -1.767 2.046 1.00 0.00 H new ATOM 0 HG23 THR A 33 -16.052 -1.410 1.636 1.00 0.00 H new ATOM 474 N GLY A 34 -14.373 -1.220 5.833 1.00 0.00 N ATOM 475 CA GLY A 34 -13.539 -1.447 7.001 1.00 0.00 C ATOM 476 C GLY A 34 -12.460 -2.492 6.710 1.00 0.00 C ATOM 477 O GLY A 34 -12.393 -3.523 7.378 1.00 0.00 O ATOM 0 H GLY A 34 -13.993 -0.553 5.161 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.071 -0.511 7.305 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.157 -1.780 7.835 1.00 0.00 H new ATOM 481 N ARG A 35 -11.643 -2.190 5.712 1.00 0.00 N ATOM 482 CA ARG A 35 -10.571 -3.091 5.324 1.00 0.00 C ATOM 483 C ARG A 35 -9.211 -2.446 5.599 1.00 0.00 C ATOM 484 O ARG A 35 -9.097 -1.222 5.641 1.00 0.00 O ATOM 485 CB ARG A 35 -10.665 -3.453 3.840 1.00 0.00 C ATOM 486 CG ARG A 35 -10.882 -4.956 3.655 1.00 0.00 C ATOM 487 CD ARG A 35 -9.571 -5.660 3.304 1.00 0.00 C ATOM 488 NE ARG A 35 -8.982 -6.269 4.517 1.00 0.00 N ATOM 489 CZ ARG A 35 -9.594 -7.213 5.264 1.00 0.00 C ATOM 490 NH1 ARG A 35 -10.820 -7.665 4.925 1.00 0.00 N ATOM 491 NH2 ARG A 35 -8.975 -7.688 6.329 1.00 0.00 N ATOM 0 H ARG A 35 -11.702 -1.334 5.160 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.672 -4.001 5.915 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.486 -2.904 3.379 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.752 -3.148 3.329 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -11.295 -5.383 4.569 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.613 -5.127 2.865 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.751 -6.429 2.552 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.871 -4.947 2.869 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.056 -5.956 4.807 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.290 -7.293 4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.276 -8.378 5.494 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.048 -7.342 6.577 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.424 -8.401 6.904 1.00 0.00 H new ATOM 504 N GLN A 36 -8.213 -3.299 5.779 1.00 0.00 N ATOM 505 CA GLN A 36 -6.865 -2.828 6.049 1.00 0.00 C ATOM 506 C GLN A 36 -5.845 -3.919 5.718 1.00 0.00 C ATOM 507 O GLN A 36 -6.114 -5.104 5.909 1.00 0.00 O ATOM 508 CB GLN A 36 -6.725 -2.370 7.502 1.00 0.00 C ATOM 509 CG GLN A 36 -6.217 -3.509 8.389 1.00 0.00 C ATOM 510 CD GLN A 36 -4.695 -3.637 8.299 1.00 0.00 C ATOM 511 OE1 GLN A 36 -4.025 -2.901 7.594 1.00 0.00 O ATOM 512 NE2 GLN A 36 -4.189 -4.610 9.051 1.00 0.00 N ATOM 0 H GLN A 36 -8.311 -4.314 5.743 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.667 -1.967 5.410 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.036 -1.527 7.557 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.689 -2.019 7.871 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.510 -3.328 9.423 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.683 -4.447 8.086 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.807 -5.190 9.618 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.183 -4.776 9.061 1.00 0.00 H new ATOM 521 N GLY A 37 -4.696 -3.480 5.226 1.00 0.00 N ATOM 522 CA GLY A 37 -3.634 -4.405 4.866 1.00 0.00 C ATOM 523 C GLY A 37 -2.262 -3.834 5.231 1.00 0.00 C ATOM 524 O GLY A 37 -2.171 -2.842 5.953 1.00 0.00 O ATOM 0 H GLY A 37 -4.477 -2.496 5.068 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.785 -5.355 5.379 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.673 -4.611 3.796 1.00 0.00 H new ATOM 528 N LYS A 38 -1.230 -4.486 4.717 1.00 0.00 N ATOM 529 CA LYS A 38 0.133 -4.056 4.981 1.00 0.00 C ATOM 530 C LYS A 38 1.099 -5.183 4.612 1.00 0.00 C ATOM 531 O LYS A 38 0.825 -6.352 4.880 1.00 0.00 O ATOM 532 CB LYS A 38 0.273 -3.574 6.426 1.00 0.00 C ATOM 533 CG LYS A 38 -0.531 -4.460 7.380 1.00 0.00 C ATOM 534 CD LYS A 38 0.315 -4.880 8.583 1.00 0.00 C ATOM 535 CE LYS A 38 0.203 -6.385 8.834 1.00 0.00 C ATOM 536 NZ LYS A 38 0.575 -7.142 7.618 1.00 0.00 N ATOM 0 H LYS A 38 -1.310 -5.309 4.119 1.00 0.00 H new ATOM 0 HA LYS A 38 0.389 -3.199 4.358 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.324 -3.582 6.715 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.072 -2.543 6.504 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.415 -3.923 7.723 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.882 -5.346 6.851 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.358 -4.613 8.410 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.010 -4.335 9.469 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.853 -6.671 9.661 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.816 -6.636 9.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.255 -7.657 7.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.912 -6.482 6.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.330 -7.819 7.848 1.00 0.00 H new ATOM 549 N ASP A 39 2.210 -4.793 4.004 1.00 0.00 N ATOM 550 CA ASP A 39 3.218 -5.756 3.596 1.00 0.00 C ATOM 551 C ASP A 39 4.601 -5.246 4.008 1.00 0.00 C ATOM 552 O ASP A 39 5.335 -4.701 3.185 1.00 0.00 O ATOM 553 CB ASP A 39 3.216 -5.946 2.078 1.00 0.00 C ATOM 554 CG ASP A 39 2.036 -6.750 1.528 1.00 0.00 C ATOM 555 OD1 ASP A 39 2.219 -7.771 0.849 1.00 0.00 O ATOM 556 OD2 ASP A 39 0.871 -6.281 1.827 1.00 0.00 O ATOM 0 H ASP A 39 2.434 -3.822 3.784 1.00 0.00 H new ATOM 0 HA ASP A 39 2.991 -6.707 4.078 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.220 -4.964 1.604 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.142 -6.443 1.788 1.00 0.00 H new ATOM 562 N THR A 40 4.914 -5.442 5.280 1.00 0.00 N ATOM 563 CA THR A 40 6.195 -5.008 5.810 1.00 0.00 C ATOM 564 C THR A 40 7.308 -5.957 5.360 1.00 0.00 C ATOM 565 O THR A 40 7.149 -7.176 5.416 1.00 0.00 O ATOM 566 CB THR A 40 6.066 -4.901 7.331 1.00 0.00 C ATOM 567 OG1 THR A 40 5.024 -3.949 7.525 1.00 0.00 O ATOM 568 CG2 THR A 40 7.291 -4.251 7.978 1.00 0.00 C ATOM 0 H THR A 40 4.303 -5.895 5.959 1.00 0.00 H new ATOM 0 HA THR A 40 6.471 -4.027 5.423 1.00 0.00 H new ATOM 0 HB THR A 40 5.917 -5.895 7.754 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.873 -3.820 8.485 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.148 -4.199 9.057 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.178 -4.846 7.757 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.421 -3.244 7.581 1.00 0.00 H new ATOM 576 N GLN A 41 8.409 -5.363 4.924 1.00 0.00 N ATOM 577 CA GLN A 41 9.547 -6.140 4.464 1.00 0.00 C ATOM 578 C GLN A 41 10.852 -5.403 4.772 1.00 0.00 C ATOM 579 O GLN A 41 10.832 -4.253 5.208 1.00 0.00 O ATOM 580 CB GLN A 41 9.432 -6.450 2.970 1.00 0.00 C ATOM 581 CG GLN A 41 8.070 -7.065 2.641 1.00 0.00 C ATOM 582 CD GLN A 41 7.919 -8.442 3.292 1.00 0.00 C ATOM 583 OE1 GLN A 41 8.741 -8.877 4.082 1.00 0.00 O ATOM 584 NE2 GLN A 41 6.826 -9.100 2.918 1.00 0.00 N ATOM 0 H GLN A 41 8.537 -4.352 4.880 1.00 0.00 H new ATOM 0 HA GLN A 41 9.554 -7.090 4.999 1.00 0.00 H new ATOM 0 HB2 GLN A 41 9.571 -5.535 2.393 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.226 -7.136 2.675 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.275 -6.405 2.989 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.959 -7.155 1.560 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.179 -8.677 2.252 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.634 -10.027 3.297 1.00 0.00 H new ATOM 593 N ARG A 42 11.956 -6.096 4.533 1.00 0.00 N ATOM 594 CA ARG A 42 13.268 -5.522 4.780 1.00 0.00 C ATOM 595 C ARG A 42 13.776 -4.802 3.530 1.00 0.00 C ATOM 596 O ARG A 42 13.028 -4.613 2.571 1.00 0.00 O ATOM 597 CB ARG A 42 14.274 -6.602 5.183 1.00 0.00 C ATOM 598 CG ARG A 42 14.607 -7.510 3.998 1.00 0.00 C ATOM 599 CD ARG A 42 14.148 -8.946 4.261 1.00 0.00 C ATOM 600 NE ARG A 42 15.322 -9.829 4.439 1.00 0.00 N ATOM 601 CZ ARG A 42 15.306 -11.162 4.226 1.00 0.00 C ATOM 602 NH1 ARG A 42 14.175 -11.778 3.823 1.00 0.00 N ATOM 603 NH2 ARG A 42 16.414 -11.853 4.416 1.00 0.00 N ATOM 0 H ARG A 42 11.969 -7.050 4.171 1.00 0.00 H new ATOM 0 HA ARG A 42 13.170 -4.809 5.599 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.186 -6.134 5.555 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.866 -7.198 5.999 1.00 0.00 H new ATOM 0 HG2 ARG A 42 14.125 -7.130 3.097 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.681 -7.496 3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 42 13.520 -8.978 5.151 1.00 0.00 H new ATOM 0 HD3 ARG A 42 13.539 -9.300 3.429 1.00 0.00 H new ATOM 0 HE ARG A 42 16.198 -9.404 4.742 1.00 0.00 H new ATOM 0 HH11 ARG A 42 13.323 -11.236 3.677 1.00 0.00 H new ATOM 0 HH12 ARG A 42 14.172 -12.786 3.664 1.00 0.00 H new ATOM 0 HH21 ARG A 42 17.265 -11.379 4.719 1.00 0.00 H new ATOM 0 HH22 ARG A 42 16.420 -12.861 4.260 1.00 0.00 H new ATOM 616 N ALA A 43 15.043 -4.419 3.580 1.00 0.00 N ATOM 617 CA ALA A 43 15.660 -3.723 2.463 1.00 0.00 C ATOM 618 C ALA A 43 15.865 -4.704 1.308 1.00 0.00 C ATOM 619 O ALA A 43 16.457 -5.767 1.488 1.00 0.00 O ATOM 620 CB ALA A 43 16.970 -3.081 2.923 1.00 0.00 C ATOM 0 H ALA A 43 15.660 -4.577 4.377 1.00 0.00 H new ATOM 0 HA ALA A 43 15.013 -2.922 2.104 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.433 -2.559 2.086 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.766 -2.371 3.725 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.646 -3.855 3.287 1.00 0.00 H new ATOM 626 N GLY A 44 15.364 -4.313 0.145 1.00 0.00 N ATOM 627 CA GLY A 44 15.485 -5.144 -1.040 1.00 0.00 C ATOM 628 C GLY A 44 14.289 -6.089 -1.171 1.00 0.00 C ATOM 629 O GLY A 44 14.413 -7.290 -0.936 1.00 0.00 O ATOM 0 H GLY A 44 14.873 -3.431 -0.001 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.553 -4.513 -1.926 1.00 0.00 H new ATOM 0 HA3 GLY A 44 16.407 -5.723 -0.990 1.00 0.00 H new ATOM 633 N VAL A 45 13.157 -5.511 -1.547 1.00 0.00 N ATOM 634 CA VAL A 45 11.940 -6.287 -1.711 1.00 0.00 C ATOM 635 C VAL A 45 10.819 -5.370 -2.207 1.00 0.00 C ATOM 636 O VAL A 45 10.924 -4.148 -2.111 1.00 0.00 O ATOM 637 CB VAL A 45 11.593 -7.001 -0.403 1.00 0.00 C ATOM 638 CG1 VAL A 45 10.781 -6.091 0.520 1.00 0.00 C ATOM 639 CG2 VAL A 45 10.851 -8.311 -0.675 1.00 0.00 C ATOM 0 H VAL A 45 13.058 -4.515 -1.743 1.00 0.00 H new ATOM 0 HA VAL A 45 12.081 -7.064 -2.462 1.00 0.00 H new ATOM 0 HB VAL A 45 12.526 -7.244 0.105 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.548 -6.623 1.442 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.361 -5.198 0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.855 -5.802 0.023 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.616 -8.799 0.271 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.927 -8.101 -1.214 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.480 -8.968 -1.276 1.00 0.00 H new ATOM 649 N TRP A 46 9.772 -5.995 -2.725 1.00 0.00 N ATOM 650 CA TRP A 46 8.634 -5.251 -3.236 1.00 0.00 C ATOM 651 C TRP A 46 7.474 -5.429 -2.255 1.00 0.00 C ATOM 652 O TRP A 46 6.945 -6.530 -2.107 1.00 0.00 O ATOM 653 CB TRP A 46 8.286 -5.690 -4.660 1.00 0.00 C ATOM 654 CG TRP A 46 8.959 -4.854 -5.751 1.00 0.00 C ATOM 655 CD1 TRP A 46 10.074 -5.137 -6.436 1.00 0.00 C ATOM 656 CD2 TRP A 46 8.510 -3.579 -6.257 1.00 0.00 C ATOM 657 NE1 TRP A 46 10.377 -4.142 -7.344 1.00 0.00 N ATOM 658 CE2 TRP A 46 9.395 -3.165 -7.231 1.00 0.00 C ATOM 659 CE3 TRP A 46 7.393 -2.802 -5.903 1.00 0.00 C ATOM 660 CZ2 TRP A 46 9.255 -1.961 -7.932 1.00 0.00 C ATOM 661 CZ3 TRP A 46 7.267 -1.602 -6.613 1.00 0.00 C ATOM 662 CH2 TRP A 46 8.149 -1.170 -7.596 1.00 0.00 C ATOM 0 H TRP A 46 9.688 -7.009 -2.802 1.00 0.00 H new ATOM 0 HA TRP A 46 8.869 -4.189 -3.309 1.00 0.00 H new ATOM 0 HB2 TRP A 46 8.573 -6.734 -4.788 1.00 0.00 H new ATOM 0 HB3 TRP A 46 7.205 -5.638 -4.791 1.00 0.00 H new ATOM 0 HD1 TRP A 46 10.663 -6.032 -6.296 1.00 0.00 H new ATOM 0 HE1 TRP A 46 11.174 -4.127 -7.980 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.688 -3.107 -5.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.962 -1.659 -8.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 6.425 -0.967 -6.380 1.00 0.00 H new ATOM 0 HH2 TRP A 46 7.982 -0.229 -8.099 1.00 0.00 H new ATOM 673 N ALA A 47 7.112 -4.330 -1.609 1.00 0.00 N ATOM 674 CA ALA A 47 6.024 -4.351 -0.646 1.00 0.00 C ATOM 675 C ALA A 47 4.720 -3.970 -1.348 1.00 0.00 C ATOM 676 O ALA A 47 4.470 -2.793 -1.606 1.00 0.00 O ATOM 677 CB ALA A 47 6.355 -3.416 0.519 1.00 0.00 C ATOM 0 H ALA A 47 7.553 -3.419 -1.734 1.00 0.00 H new ATOM 0 HA ALA A 47 5.895 -5.352 -0.234 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.539 -3.432 1.241 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.274 -3.748 1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.488 -2.401 0.144 1.00 0.00 H new ATOM 683 N LYS A 48 3.921 -4.986 -1.638 1.00 0.00 N ATOM 684 CA LYS A 48 2.649 -4.772 -2.305 1.00 0.00 C ATOM 685 C LYS A 48 1.509 -5.087 -1.334 1.00 0.00 C ATOM 686 O LYS A 48 1.354 -6.228 -0.903 1.00 0.00 O ATOM 687 CB LYS A 48 2.585 -5.572 -3.608 1.00 0.00 C ATOM 688 CG LYS A 48 3.960 -5.641 -4.277 1.00 0.00 C ATOM 689 CD LYS A 48 3.851 -5.381 -5.781 1.00 0.00 C ATOM 690 CE LYS A 48 4.141 -6.654 -6.579 1.00 0.00 C ATOM 691 NZ LYS A 48 3.017 -6.961 -7.491 1.00 0.00 N ATOM 0 H LYS A 48 4.131 -5.961 -1.423 1.00 0.00 H new ATOM 0 HA LYS A 48 2.543 -3.727 -2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.225 -6.580 -3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.869 -5.110 -4.288 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.626 -4.906 -3.825 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.403 -6.622 -4.105 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.851 -5.018 -6.020 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.552 -4.598 -6.070 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.059 -6.529 -7.153 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.302 -7.489 -5.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.230 -7.828 -8.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.148 -7.101 -6.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.882 -6.171 -8.153 1.00 0.00 H new ATOM 704 N ALA A 49 0.741 -4.054 -1.019 1.00 0.00 N ATOM 705 CA ALA A 49 -0.380 -4.206 -0.107 1.00 0.00 C ATOM 706 C ALA A 49 -1.689 -4.068 -0.886 1.00 0.00 C ATOM 707 O ALA A 49 -1.746 -3.358 -1.889 1.00 0.00 O ATOM 708 CB ALA A 49 -0.262 -3.180 1.022 1.00 0.00 C ATOM 0 H ALA A 49 0.873 -3.109 -1.379 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.372 -5.196 0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.103 -3.294 1.706 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.671 -3.340 1.563 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.270 -2.174 0.602 1.00 0.00 H new ATOM 714 N THR A 50 -2.708 -4.758 -0.396 1.00 0.00 N ATOM 715 CA THR A 50 -4.013 -4.721 -1.034 1.00 0.00 C ATOM 716 C THR A 50 -5.122 -4.848 0.012 1.00 0.00 C ATOM 717 O THR A 50 -4.938 -5.494 1.042 1.00 0.00 O ATOM 718 CB THR A 50 -4.051 -5.821 -2.097 1.00 0.00 C ATOM 719 OG1 THR A 50 -3.973 -5.114 -3.332 1.00 0.00 O ATOM 720 CG2 THR A 50 -5.405 -6.530 -2.158 1.00 0.00 C ATOM 0 H THR A 50 -2.656 -5.346 0.436 1.00 0.00 H new ATOM 0 HA THR A 50 -4.184 -3.765 -1.529 1.00 0.00 H new ATOM 0 HB THR A 50 -3.268 -6.551 -1.891 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.239 -4.466 -3.292 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.378 -7.301 -2.928 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.619 -6.989 -1.193 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.184 -5.806 -2.397 1.00 0.00 H new ATOM 728 N VAL A 51 -6.250 -4.222 -0.289 1.00 0.00 N ATOM 729 CA VAL A 51 -7.389 -4.257 0.612 1.00 0.00 C ATOM 730 C VAL A 51 -8.605 -3.643 -0.085 1.00 0.00 C ATOM 731 O VAL A 51 -8.465 -2.725 -0.892 1.00 0.00 O ATOM 732 CB VAL A 51 -7.038 -3.558 1.927 1.00 0.00 C ATOM 733 CG1 VAL A 51 -6.539 -4.563 2.967 1.00 0.00 C ATOM 734 CG2 VAL A 51 -6.009 -2.448 1.700 1.00 0.00 C ATOM 0 H VAL A 51 -6.400 -3.687 -1.145 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.644 -5.286 0.864 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.947 -3.099 2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.297 -4.040 3.892 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.316 -5.302 3.161 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.648 -5.065 2.590 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.777 -1.967 2.650 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.100 -2.876 1.278 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.417 -1.709 1.010 1.00 0.00 H new ATOM 744 N GLY A 52 -9.771 -4.175 0.252 1.00 0.00 N ATOM 745 CA GLY A 52 -11.011 -3.691 -0.332 1.00 0.00 C ATOM 746 C GLY A 52 -11.300 -4.389 -1.662 1.00 0.00 C ATOM 747 O GLY A 52 -10.564 -5.287 -2.068 1.00 0.00 O ATOM 0 H GLY A 52 -9.883 -4.936 0.922 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.835 -3.864 0.360 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.947 -2.614 -0.489 1.00 0.00 H new ATOM 751 N ARG A 53 -12.373 -3.951 -2.303 1.00 0.00 N ATOM 752 CA ARG A 53 -12.768 -4.523 -3.579 1.00 0.00 C ATOM 753 C ARG A 53 -14.294 -4.572 -3.689 1.00 0.00 C ATOM 754 O ARG A 53 -14.937 -5.418 -3.070 1.00 0.00 O ATOM 755 CB ARG A 53 -12.206 -5.936 -3.747 1.00 0.00 C ATOM 756 CG ARG A 53 -12.994 -6.718 -4.800 1.00 0.00 C ATOM 757 CD ARG A 53 -12.476 -8.153 -4.918 1.00 0.00 C ATOM 758 NE ARG A 53 -11.197 -8.170 -5.663 1.00 0.00 N ATOM 759 CZ ARG A 53 -11.091 -7.948 -6.990 1.00 0.00 C ATOM 760 NH1 ARG A 53 -12.190 -7.691 -7.732 1.00 0.00 N ATOM 761 NH2 ARG A 53 -9.898 -7.987 -7.553 1.00 0.00 N ATOM 0 H ARG A 53 -12.981 -3.206 -1.963 1.00 0.00 H new ATOM 0 HA ARG A 53 -12.363 -3.887 -4.367 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.157 -5.882 -4.039 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -12.245 -6.462 -2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -14.051 -6.730 -4.534 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.914 -6.218 -5.765 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -12.334 -8.580 -3.925 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.212 -8.773 -5.429 1.00 0.00 H new ATOM 0 HE ARG A 53 -10.342 -8.362 -5.141 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -13.109 -7.664 -7.290 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -12.101 -7.524 -8.734 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -9.073 -8.183 -6.986 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.801 -7.821 -8.555 1.00 0.00 H new ATOM 774 N ASN A 54 -14.828 -3.654 -4.481 1.00 0.00 N ATOM 775 CA ASN A 54 -16.266 -3.582 -4.679 1.00 0.00 C ATOM 776 C ASN A 54 -16.575 -2.548 -5.763 1.00 0.00 C ATOM 777 O ASN A 54 -16.926 -2.906 -6.886 1.00 0.00 O ATOM 778 CB ASN A 54 -16.978 -3.150 -3.396 1.00 0.00 C ATOM 779 CG ASN A 54 -17.568 -4.356 -2.663 1.00 0.00 C ATOM 780 OD1 ASN A 54 -18.252 -5.184 -3.448 1.00 0.00 O flip ATOM 781 ND2 ASN A 54 -17.414 -4.524 -1.465 1.00 0.00 N flip ATOM 0 H ASN A 54 -14.291 -2.954 -4.993 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.617 -4.572 -4.969 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -16.276 -2.631 -2.743 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.772 -2.443 -3.637 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -16.877 -3.849 -0.920 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -17.822 -5.339 -1.008 1.00 0.00 H new ATOM 788 N LEU A 55 -16.434 -1.285 -5.389 1.00 0.00 N ATOM 789 CA LEU A 55 -16.694 -0.196 -6.315 1.00 0.00 C ATOM 790 C LEU A 55 -16.957 1.088 -5.525 1.00 0.00 C ATOM 791 O LEU A 55 -17.643 1.063 -4.504 1.00 0.00 O ATOM 792 CB LEU A 55 -17.825 -0.569 -7.276 1.00 0.00 C ATOM 793 CG LEU A 55 -18.565 0.601 -7.927 1.00 0.00 C ATOM 794 CD1 LEU A 55 -17.997 0.905 -9.315 1.00 0.00 C ATOM 795 CD2 LEU A 55 -20.072 0.341 -7.969 1.00 0.00 C ATOM 0 H LEU A 55 -16.143 -0.991 -4.457 1.00 0.00 H new ATOM 0 HA LEU A 55 -15.821 -0.012 -6.942 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -17.412 -1.196 -8.066 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.551 -1.175 -6.734 1.00 0.00 H new ATOM 0 HG LEU A 55 -18.408 1.488 -7.314 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -18.541 1.741 -9.756 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -16.942 1.164 -9.228 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -18.103 0.027 -9.952 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -20.574 1.188 -8.436 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -20.269 -0.562 -8.547 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -20.447 0.212 -6.954 1.00 0.00 H new ATOM 807 N THR A 56 -16.398 2.179 -6.028 1.00 0.00 N ATOM 808 CA THR A 56 -16.564 3.470 -5.382 1.00 0.00 C ATOM 809 C THR A 56 -16.285 3.355 -3.882 1.00 0.00 C ATOM 810 O THR A 56 -17.137 2.898 -3.122 1.00 0.00 O ATOM 811 CB THR A 56 -17.969 3.982 -5.701 1.00 0.00 C ATOM 812 OG1 THR A 56 -18.834 3.031 -5.085 1.00 0.00 O ATOM 813 CG2 THR A 56 -18.305 3.881 -7.190 1.00 0.00 C ATOM 0 H THR A 56 -15.830 2.196 -6.875 1.00 0.00 H new ATOM 0 HA THR A 56 -15.845 4.197 -5.760 1.00 0.00 H new ATOM 0 HB THR A 56 -18.059 5.019 -5.378 1.00 0.00 H new ATOM 0 HG1 THR A 56 -18.358 2.579 -4.357 1.00 0.00 H new ATOM 0 HG21 THR A 56 -19.313 4.257 -7.362 1.00 0.00 H new ATOM 0 HG22 THR A 56 -17.593 4.474 -7.765 1.00 0.00 H new ATOM 0 HG23 THR A 56 -18.248 2.839 -7.506 1.00 0.00 H new ATOM 821 N GLU A 57 -15.089 3.778 -3.501 1.00 0.00 N ATOM 822 CA GLU A 57 -14.687 3.729 -2.105 1.00 0.00 C ATOM 823 C GLU A 57 -13.365 4.474 -1.906 1.00 0.00 C ATOM 824 O GLU A 57 -12.571 4.595 -2.838 1.00 0.00 O ATOM 825 CB GLU A 57 -14.580 2.283 -1.617 1.00 0.00 C ATOM 826 CG GLU A 57 -13.762 1.433 -2.592 1.00 0.00 C ATOM 827 CD GLU A 57 -14.646 0.877 -3.710 1.00 0.00 C ATOM 828 OE1 GLU A 57 -15.560 0.084 -3.440 1.00 0.00 O ATOM 829 OE2 GLU A 57 -14.357 1.298 -4.894 1.00 0.00 O ATOM 0 H GLU A 57 -14.385 4.156 -4.135 1.00 0.00 H new ATOM 0 HA GLU A 57 -15.453 4.224 -1.509 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -14.114 2.262 -0.632 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -15.578 1.858 -1.507 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.962 2.035 -3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -13.289 0.611 -2.055 1.00 0.00 H new ATOM 837 N LYS A 58 -13.170 4.953 -0.687 1.00 0.00 N ATOM 838 CA LYS A 58 -11.959 5.683 -0.354 1.00 0.00 C ATOM 839 C LYS A 58 -10.936 4.718 0.249 1.00 0.00 C ATOM 840 O LYS A 58 -11.284 3.605 0.642 1.00 0.00 O ATOM 841 CB LYS A 58 -12.283 6.877 0.546 1.00 0.00 C ATOM 842 CG LYS A 58 -13.258 7.834 -0.142 1.00 0.00 C ATOM 843 CD LYS A 58 -14.127 8.564 0.884 1.00 0.00 C ATOM 844 CE LYS A 58 -15.223 7.644 1.427 1.00 0.00 C ATOM 845 NZ LYS A 58 -16.152 7.251 0.344 1.00 0.00 N ATOM 0 H LYS A 58 -13.831 4.850 0.083 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.509 6.104 -1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.714 6.524 1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.364 7.407 0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -12.702 8.560 -0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -13.893 7.278 -0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -13.505 8.919 1.706 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -14.579 9.442 0.424 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -14.774 6.755 1.870 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -15.773 8.152 2.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -17.072 6.991 0.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -16.278 8.048 -0.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -15.760 6.437 -0.171 1.00 0.00 H new ATOM 858 N ALA A 59 -9.696 5.179 0.304 1.00 0.00 N ATOM 859 CA ALA A 59 -8.620 4.370 0.852 1.00 0.00 C ATOM 860 C ALA A 59 -7.509 5.288 1.366 1.00 0.00 C ATOM 861 O ALA A 59 -7.387 6.429 0.923 1.00 0.00 O ATOM 862 CB ALA A 59 -8.123 3.391 -0.213 1.00 0.00 C ATOM 0 H ALA A 59 -9.412 6.103 -0.022 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.976 3.779 1.696 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.316 2.785 0.198 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.943 2.743 -0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -7.755 3.947 -1.075 1.00 0.00 H new ATOM 868 N SER A 60 -6.726 4.755 2.292 1.00 0.00 N ATOM 869 CA SER A 60 -5.628 5.512 2.870 1.00 0.00 C ATOM 870 C SER A 60 -4.308 4.769 2.653 1.00 0.00 C ATOM 871 O SER A 60 -4.135 3.650 3.133 1.00 0.00 O ATOM 872 CB SER A 60 -5.857 5.761 4.362 1.00 0.00 C ATOM 873 OG SER A 60 -7.079 5.186 4.818 1.00 0.00 O ATOM 0 H SER A 60 -6.830 3.808 2.657 1.00 0.00 H new ATOM 0 HA SER A 60 -5.579 6.479 2.370 1.00 0.00 H new ATOM 0 HB2 SER A 60 -5.026 5.344 4.931 1.00 0.00 H new ATOM 0 HB3 SER A 60 -5.868 6.834 4.553 1.00 0.00 H new ATOM 0 HG SER A 60 -7.188 5.365 5.775 1.00 0.00 H new ATOM 879 N PHE A 61 -3.412 5.422 1.928 1.00 0.00 N ATOM 880 CA PHE A 61 -2.113 4.837 1.640 1.00 0.00 C ATOM 881 C PHE A 61 -1.026 5.455 2.523 1.00 0.00 C ATOM 882 O PHE A 61 -0.869 6.671 2.610 1.00 0.00 O ATOM 883 CB PHE A 61 -1.799 5.144 0.175 1.00 0.00 C ATOM 884 CG PHE A 61 -2.929 4.785 -0.792 1.00 0.00 C ATOM 885 CD1 PHE A 61 -3.056 3.509 -1.246 1.00 0.00 C ATOM 886 CD2 PHE A 61 -3.807 5.742 -1.197 1.00 0.00 C ATOM 887 CE1 PHE A 61 -4.105 3.177 -2.143 1.00 0.00 C ATOM 888 CE2 PHE A 61 -4.856 5.409 -2.094 1.00 0.00 C ATOM 889 CZ PHE A 61 -4.983 4.133 -2.549 1.00 0.00 C ATOM 0 H PHE A 61 -3.559 6.350 1.531 1.00 0.00 H new ATOM 0 HA PHE A 61 -2.136 3.765 1.835 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.575 6.206 0.077 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -0.900 4.600 -0.115 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.359 2.749 -0.924 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.706 6.755 -0.836 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.206 2.164 -2.503 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -5.553 6.169 -2.415 1.00 0.00 H new ATOM 0 HZ PHE A 61 -5.780 3.880 -3.232 1.00 0.00 H new ATOM 899 N TYR A 62 -0.269 4.577 3.183 1.00 0.00 N ATOM 900 CA TYR A 62 0.803 5.002 4.061 1.00 0.00 C ATOM 901 C TYR A 62 2.079 4.245 3.723 1.00 0.00 C ATOM 902 O TYR A 62 2.032 3.200 3.077 1.00 0.00 O ATOM 903 CB TYR A 62 0.397 4.756 5.512 1.00 0.00 C ATOM 904 CG TYR A 62 -0.971 5.296 5.855 1.00 0.00 C ATOM 905 CD1 TYR A 62 -1.257 6.653 5.661 1.00 0.00 C ATOM 906 CD2 TYR A 62 -1.953 4.440 6.367 1.00 0.00 C ATOM 907 CE1 TYR A 62 -2.525 7.153 5.980 1.00 0.00 C ATOM 908 CE2 TYR A 62 -3.221 4.940 6.686 1.00 0.00 C ATOM 909 CZ TYR A 62 -3.507 6.297 6.492 1.00 0.00 C ATOM 910 OH TYR A 62 -4.742 6.785 6.803 1.00 0.00 O ATOM 0 H TYR A 62 -0.385 3.566 3.120 1.00 0.00 H new ATOM 0 HA TYR A 62 0.990 6.067 3.924 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.416 3.684 5.709 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.135 5.214 6.170 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -0.500 7.314 5.265 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.732 3.393 6.516 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.746 8.200 5.831 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -3.978 4.279 7.082 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.304 6.059 7.145 1.00 0.00 H new ATOM 920 N TYR A 63 3.223 4.775 4.162 1.00 0.00 N ATOM 921 CA TYR A 63 4.503 4.149 3.902 1.00 0.00 C ATOM 922 C TYR A 63 5.546 4.683 4.873 1.00 0.00 C ATOM 923 O TYR A 63 5.241 5.609 5.623 1.00 0.00 O ATOM 924 CB TYR A 63 4.918 4.423 2.459 1.00 0.00 C ATOM 925 CG TYR A 63 4.525 5.796 1.969 1.00 0.00 C ATOM 926 CD1 TYR A 63 4.407 6.855 2.876 1.00 0.00 C ATOM 927 CD2 TYR A 63 4.278 6.009 0.608 1.00 0.00 C ATOM 928 CE1 TYR A 63 4.042 8.128 2.422 1.00 0.00 C ATOM 929 CE2 TYR A 63 3.913 7.282 0.153 1.00 0.00 C ATOM 930 CZ TYR A 63 3.795 8.342 1.060 1.00 0.00 C ATOM 931 OH TYR A 63 3.439 9.582 0.618 1.00 0.00 O ATOM 0 H TYR A 63 3.279 5.640 4.700 1.00 0.00 H new ATOM 0 HA TYR A 63 4.421 3.072 4.045 1.00 0.00 H new ATOM 0 HB2 TYR A 63 5.999 4.311 2.373 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.467 3.672 1.811 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.597 6.690 3.926 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.369 5.191 -0.092 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.951 8.945 3.122 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.723 7.446 -0.897 1.00 0.00 H new ATOM 0 HH TYR A 63 3.306 9.558 -0.353 1.00 0.00 H new ATOM 941 N ASN A 64 6.736 4.102 4.845 1.00 0.00 N ATOM 942 CA ASN A 64 7.803 4.536 5.731 1.00 0.00 C ATOM 943 C ASN A 64 9.047 3.682 5.481 1.00 0.00 C ATOM 944 O ASN A 64 9.025 2.772 4.653 1.00 0.00 O ATOM 945 CB ASN A 64 7.402 4.368 7.198 1.00 0.00 C ATOM 946 CG ASN A 64 6.753 5.644 7.739 1.00 0.00 C ATOM 947 OD1 ASN A 64 5.651 5.636 8.263 1.00 0.00 O ATOM 948 ND2 ASN A 64 7.495 6.736 7.582 1.00 0.00 N ATOM 0 H ASN A 64 6.985 3.334 4.222 1.00 0.00 H new ATOM 0 HA ASN A 64 8.002 5.588 5.529 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.708 3.533 7.296 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.281 4.123 7.793 1.00 0.00 H new ATOM 0 HD21 ASN A 64 7.150 7.638 7.909 1.00 0.00 H new ATOM 0 HD22 ASN A 64 8.409 6.671 7.134 1.00 0.00 H new ATOM 955 N PHE A 65 10.105 4.006 6.211 1.00 0.00 N ATOM 956 CA PHE A 65 11.356 3.281 6.078 1.00 0.00 C ATOM 957 C PHE A 65 12.214 3.433 7.336 1.00 0.00 C ATOM 958 O PHE A 65 12.120 4.438 8.038 1.00 0.00 O ATOM 959 CB PHE A 65 12.103 3.890 4.890 1.00 0.00 C ATOM 960 CG PHE A 65 11.220 4.733 3.967 1.00 0.00 C ATOM 961 CD1 PHE A 65 10.546 4.142 2.944 1.00 0.00 C ATOM 962 CD2 PHE A 65 11.110 6.073 4.170 1.00 0.00 C ATOM 963 CE1 PHE A 65 9.727 4.925 2.088 1.00 0.00 C ATOM 964 CE2 PHE A 65 10.291 6.856 3.314 1.00 0.00 C ATOM 965 CZ PHE A 65 9.617 6.265 2.291 1.00 0.00 C ATOM 0 H PHE A 65 10.121 4.761 6.896 1.00 0.00 H new ATOM 0 HA PHE A 65 11.156 2.219 5.932 1.00 0.00 H new ATOM 0 HB2 PHE A 65 12.916 4.511 5.265 1.00 0.00 H new ATOM 0 HB3 PHE A 65 12.557 3.087 4.309 1.00 0.00 H new ATOM 0 HD1 PHE A 65 10.634 3.078 2.783 1.00 0.00 H new ATOM 0 HD2 PHE A 65 11.646 6.542 4.982 1.00 0.00 H new ATOM 0 HE1 PHE A 65 9.191 4.456 1.276 1.00 0.00 H new ATOM 0 HE2 PHE A 65 10.203 7.920 3.475 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.994 6.860 1.640 1.00 0.00 H new ATOM 975 N TRP A 66 13.032 2.420 7.582 1.00 0.00 N ATOM 976 CA TRP A 66 13.906 2.428 8.743 1.00 0.00 C ATOM 977 C TRP A 66 14.960 1.336 8.549 1.00 0.00 C ATOM 978 O TRP A 66 16.152 1.626 8.469 1.00 0.00 O ATOM 979 CB TRP A 66 13.103 2.262 10.034 1.00 0.00 C ATOM 980 CG TRP A 66 12.428 0.896 10.177 1.00 0.00 C ATOM 981 CD1 TRP A 66 12.966 -0.248 10.621 1.00 0.00 C ATOM 982 CD2 TRP A 66 11.058 0.577 9.853 1.00 0.00 C ATOM 983 NE1 TRP A 66 12.048 -1.277 10.607 1.00 0.00 N ATOM 984 CE2 TRP A 66 10.850 -0.760 10.126 1.00 0.00 C ATOM 985 CE3 TRP A 66 10.029 1.390 9.347 1.00 0.00 C ATOM 986 CZ2 TRP A 66 9.622 -1.402 9.925 1.00 0.00 C ATOM 987 CZ3 TRP A 66 8.808 0.734 9.152 1.00 0.00 C ATOM 988 CH2 TRP A 66 8.582 -0.611 9.421 1.00 0.00 C ATOM 0 H TRP A 66 13.108 1.588 6.997 1.00 0.00 H new ATOM 0 HA TRP A 66 14.414 3.388 8.838 1.00 0.00 H new ATOM 0 HB2 TRP A 66 13.766 2.419 10.885 1.00 0.00 H new ATOM 0 HB3 TRP A 66 12.340 3.039 10.077 1.00 0.00 H new ATOM 0 HD1 TRP A 66 13.990 -0.351 10.949 1.00 0.00 H new ATOM 0 HE1 TRP A 66 12.217 -2.240 10.896 1.00 0.00 H new ATOM 0 HE3 TRP A 66 10.169 2.438 9.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 9.484 -2.450 10.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 7.983 1.314 8.765 1.00 0.00 H new ATOM 0 HH2 TRP A 66 7.609 -1.044 9.242 1.00 0.00 H new