USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=23 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= -1.91! C(o=-7!,f=-5.4!) USER MOD Set 1.2: A 21 SER OG : rot 122:sc= -0.977! USER MOD Set 1.3: A 22 LYS NZ :NH3+ -122:sc= -2.5 (180deg=-5.77!) USER MOD Set 2.1: A 11 SER OG : rot -75:sc= -6.66! USER MOD Set 2.2: A 12 SER OG : rot 180:sc=-0.00888 USER MOD Single : A 3 THR OG1 : rot 27:sc= 0.438 USER MOD Single : A 5 GLN : amide:sc= -0.948! X(o=-0.95!,f=-0.84) USER MOD Single : A 6 HIS : no HE2:sc= -0.315 K(o=-0.31,f=-0.95) USER MOD Single : A 8 TYR OH : rot 30:sc= -5.24! USER MOD Single : A 14 TYR OH : rot 180:sc= -0.191 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.46 K(o=-1.5,f=-5!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= -0.078 F(o=-1.6,f=-0.078) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -3.38! X(o=-3.4!,f=-3.6) 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 : amide:sc= -2.98! C(o=-3!,f=-2.9!) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 32 ASN : amide:sc= -6.49! C(o=-6.5!,f=-7.8!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -3.58! C(o=-3.6!,f=-6.7!) USER MOD Single : A 38 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0274) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.926 USER MOD Single : A 41 GLN : amide:sc= -3.99! C(o=-4!,f=-7.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 47:sc= 0.0829 USER MOD Single : A 54 ASN : amide:sc= -0.68 X(o=-0.68,f=-0.29) USER MOD Single : A 56 THR OG1 : rot 8:sc= 0.903! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 180:sc= -0.506 USER MOD Single : A 62 TYR OH : rot 180:sc= -0.303 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -3.01! C(o=-3!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 10.732 3.670 -5.283 1.00 0.00 N ATOM 25 CA THR A 3 9.731 3.497 -6.321 1.00 0.00 C ATOM 26 C THR A 3 8.350 3.282 -5.700 1.00 0.00 C ATOM 27 O THR A 3 8.059 2.204 -5.183 1.00 0.00 O ATOM 28 CB THR A 3 10.178 2.344 -7.222 1.00 0.00 C ATOM 29 OG1 THR A 3 11.501 2.702 -7.613 1.00 0.00 O ATOM 30 CG2 THR A 3 9.401 2.294 -8.539 1.00 0.00 C ATOM 0 HA THR A 3 9.640 4.393 -6.936 1.00 0.00 H new ATOM 0 HB THR A 3 10.053 1.400 -6.691 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.899 3.280 -6.929 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.758 1.458 -9.140 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.339 2.164 -8.330 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.552 3.225 -9.086 1.00 0.00 H new ATOM 38 N TRP A 4 7.535 4.324 -5.771 1.00 0.00 N ATOM 39 CA TRP A 4 6.191 4.263 -5.222 1.00 0.00 C ATOM 40 C TRP A 4 5.210 4.128 -6.387 1.00 0.00 C ATOM 41 O TRP A 4 5.362 4.792 -7.411 1.00 0.00 O ATOM 42 CB TRP A 4 5.905 5.478 -4.336 1.00 0.00 C ATOM 43 CG TRP A 4 4.663 5.327 -3.456 1.00 0.00 C ATOM 44 CD1 TRP A 4 4.268 4.250 -2.764 1.00 0.00 C ATOM 45 CD2 TRP A 4 3.664 6.336 -3.199 1.00 0.00 C ATOM 46 NE1 TRP A 4 3.091 4.489 -2.083 1.00 0.00 N ATOM 47 CE2 TRP A 4 2.713 5.799 -2.356 1.00 0.00 C ATOM 48 CE3 TRP A 4 3.567 7.660 -3.664 1.00 0.00 C ATOM 49 CZ2 TRP A 4 1.597 6.513 -1.905 1.00 0.00 C ATOM 50 CZ3 TRP A 4 2.446 8.361 -3.203 1.00 0.00 C ATOM 51 CH2 TRP A 4 1.479 7.834 -2.355 1.00 0.00 C ATOM 0 H TRP A 4 7.780 5.216 -6.201 1.00 0.00 H new ATOM 0 HA TRP A 4 6.079 3.396 -4.571 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.770 5.661 -3.698 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.784 6.357 -4.970 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.803 3.312 -2.742 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.591 3.827 -1.489 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.299 8.101 -4.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.866 6.069 -1.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.324 9.383 -3.529 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.641 8.440 -2.045 1.00 0.00 H new ATOM 62 N GLN A 5 4.224 3.264 -6.192 1.00 0.00 N ATOM 63 CA GLN A 5 3.218 3.034 -7.215 1.00 0.00 C ATOM 64 C GLN A 5 1.848 2.812 -6.571 1.00 0.00 C ATOM 65 O GLN A 5 1.448 1.674 -6.330 1.00 0.00 O ATOM 66 CB GLN A 5 3.603 1.851 -8.106 1.00 0.00 C ATOM 67 CG GLN A 5 4.073 2.331 -9.480 1.00 0.00 C ATOM 68 CD GLN A 5 3.198 3.478 -9.990 1.00 0.00 C ATOM 69 OE1 GLN A 5 2.078 3.288 -10.436 1.00 0.00 O ATOM 70 NE2 GLN A 5 3.769 4.675 -9.898 1.00 0.00 N ATOM 0 H GLN A 5 4.101 2.715 -5.341 1.00 0.00 H new ATOM 0 HA GLN A 5 3.161 3.920 -7.848 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.394 1.273 -7.628 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.748 1.185 -8.222 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.110 2.660 -9.419 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.042 1.503 -10.188 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.710 4.763 -9.514 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.266 5.505 -10.211 1.00 0.00 H new ATOM 79 N HIS A 6 1.166 3.918 -6.310 1.00 0.00 N ATOM 80 CA HIS A 6 -0.150 3.859 -5.698 1.00 0.00 C ATOM 81 C HIS A 6 -1.224 4.034 -6.773 1.00 0.00 C ATOM 82 O HIS A 6 -1.102 4.895 -7.644 1.00 0.00 O ATOM 83 CB HIS A 6 -0.271 4.883 -4.568 1.00 0.00 C ATOM 84 CG HIS A 6 -1.262 5.988 -4.843 1.00 0.00 C ATOM 85 ND1 HIS A 6 -2.468 6.097 -4.173 1.00 0.00 N ATOM 86 CD2 HIS A 6 -1.213 7.031 -5.721 1.00 0.00 C ATOM 87 CE1 HIS A 6 -3.109 7.161 -4.635 1.00 0.00 C ATOM 88 NE2 HIS A 6 -2.330 7.738 -5.595 1.00 0.00 N ATOM 0 H HIS A 6 1.501 4.860 -6.511 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.298 2.881 -5.241 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.563 4.367 -3.654 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.709 5.325 -4.386 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.806 5.466 -3.447 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.403 7.245 -6.403 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.078 7.510 -4.309 1.00 0.00 H new ATOM 96 N GLY A 7 -2.253 3.204 -6.678 1.00 0.00 N ATOM 97 CA GLY A 7 -3.347 3.256 -7.632 1.00 0.00 C ATOM 98 C GLY A 7 -4.679 2.923 -6.957 1.00 0.00 C ATOM 99 O GLY A 7 -4.784 2.811 -5.738 1.00 0.00 O ATOM 0 H GLY A 7 -2.352 2.492 -5.955 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.399 4.250 -8.077 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.160 2.553 -8.443 1.00 0.00 H new ATOM 103 N TYR A 8 -5.710 2.764 -7.791 1.00 0.00 N ATOM 104 CA TYR A 8 -7.039 2.447 -7.309 1.00 0.00 C ATOM 105 C TYR A 8 -7.835 1.754 -8.406 1.00 0.00 C ATOM 106 O TYR A 8 -8.218 2.415 -9.370 1.00 0.00 O ATOM 107 CB TYR A 8 -7.736 3.730 -6.863 1.00 0.00 C ATOM 108 CG TYR A 8 -8.508 3.580 -5.574 1.00 0.00 C ATOM 109 CD1 TYR A 8 -9.308 2.450 -5.365 1.00 0.00 C ATOM 110 CD2 TYR A 8 -8.425 4.570 -4.589 1.00 0.00 C ATOM 111 CE1 TYR A 8 -10.024 2.311 -4.170 1.00 0.00 C ATOM 112 CE2 TYR A 8 -9.142 4.432 -3.394 1.00 0.00 C ATOM 113 CZ TYR A 8 -9.941 3.302 -3.185 1.00 0.00 C ATOM 114 OH TYR A 8 -10.640 3.167 -2.021 1.00 0.00 O ATOM 0 H TYR A 8 -5.640 2.852 -8.805 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.969 1.771 -6.457 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.990 4.516 -6.741 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.417 4.056 -7.649 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.373 1.686 -6.125 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.808 5.441 -4.750 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.640 1.439 -4.008 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.078 5.197 -2.634 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.740 2.216 -1.808 1.00 0.00 H new ATOM 124 N GLY A 9 -8.065 0.460 -8.244 1.00 0.00 N ATOM 125 CA GLY A 9 -8.814 -0.296 -9.233 1.00 0.00 C ATOM 126 C GLY A 9 -10.320 -0.103 -9.045 1.00 0.00 C ATOM 127 O GLY A 9 -11.078 -1.071 -9.039 1.00 0.00 O ATOM 0 H GLY A 9 -7.746 -0.084 -7.443 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.525 0.022 -10.235 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.566 -1.354 -9.151 1.00 0.00 H new ATOM 131 N VAL A 10 -10.709 1.155 -8.897 1.00 0.00 N ATOM 132 CA VAL A 10 -12.111 1.489 -8.710 1.00 0.00 C ATOM 133 C VAL A 10 -12.841 0.284 -8.114 1.00 0.00 C ATOM 134 O VAL A 10 -13.645 -0.356 -8.791 1.00 0.00 O ATOM 135 CB VAL A 10 -12.717 1.962 -10.032 1.00 0.00 C ATOM 136 CG1 VAL A 10 -12.148 1.171 -11.211 1.00 0.00 C ATOM 137 CG2 VAL A 10 -14.244 1.873 -9.998 1.00 0.00 C ATOM 0 H VAL A 10 -10.077 1.956 -8.903 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.217 2.315 -8.006 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.445 3.009 -10.169 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.596 1.528 -12.138 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.068 1.308 -11.254 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.375 0.113 -11.082 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.650 2.215 -10.950 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.544 0.839 -9.826 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -14.627 2.501 -9.194 1.00 0.00 H new ATOM 147 N SER A 11 -12.536 0.010 -6.854 1.00 0.00 N ATOM 148 CA SER A 11 -13.154 -1.107 -6.160 1.00 0.00 C ATOM 149 C SER A 11 -12.251 -1.576 -5.017 1.00 0.00 C ATOM 150 O SER A 11 -12.736 -1.924 -3.941 1.00 0.00 O ATOM 151 CB SER A 11 -13.439 -2.263 -7.121 1.00 0.00 C ATOM 152 OG SER A 11 -13.184 -3.530 -6.521 1.00 0.00 O ATOM 0 H SER A 11 -11.869 0.542 -6.296 1.00 0.00 H new ATOM 0 HA SER A 11 -14.105 -0.770 -5.748 1.00 0.00 H new ATOM 0 HB2 SER A 11 -14.479 -2.218 -7.445 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.822 -2.153 -8.013 1.00 0.00 H new ATOM 0 HG SER A 11 -12.217 -3.680 -6.472 1.00 0.00 H new ATOM 158 N SER A 12 -10.955 -1.572 -5.290 1.00 0.00 N ATOM 159 CA SER A 12 -9.980 -1.993 -4.298 1.00 0.00 C ATOM 160 C SER A 12 -8.821 -0.996 -4.247 1.00 0.00 C ATOM 161 O SER A 12 -8.712 -0.121 -5.104 1.00 0.00 O ATOM 162 CB SER A 12 -9.459 -3.399 -4.601 1.00 0.00 C ATOM 163 OG SER A 12 -9.863 -3.852 -5.890 1.00 0.00 O ATOM 0 H SER A 12 -10.557 -1.284 -6.184 1.00 0.00 H new ATOM 0 HA SER A 12 -10.471 -2.019 -3.325 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.371 -3.403 -4.540 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.823 -4.092 -3.843 1.00 0.00 H new ATOM 0 HG SER A 12 -9.509 -4.752 -6.046 1.00 0.00 H new ATOM 169 N ALA A 13 -7.983 -1.163 -3.234 1.00 0.00 N ATOM 170 CA ALA A 13 -6.836 -0.288 -3.060 1.00 0.00 C ATOM 171 C ALA A 13 -5.565 -1.135 -2.962 1.00 0.00 C ATOM 172 O ALA A 13 -5.495 -2.126 -2.239 1.00 0.00 O ATOM 173 CB ALA A 13 -7.047 0.592 -1.827 1.00 0.00 C ATOM 0 H ALA A 13 -8.076 -1.891 -2.526 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.725 0.375 -3.918 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.186 1.248 -1.697 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.946 1.194 -1.959 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.159 -0.038 -0.945 1.00 0.00 H new ATOM 179 N TYR A 14 -4.548 -0.715 -3.718 1.00 0.00 N ATOM 180 CA TYR A 14 -3.276 -1.409 -3.739 1.00 0.00 C ATOM 181 C TYR A 14 -2.138 -0.403 -3.643 1.00 0.00 C ATOM 182 O TYR A 14 -2.285 0.711 -4.143 1.00 0.00 O ATOM 183 CB TYR A 14 -3.166 -2.228 -5.021 1.00 0.00 C ATOM 184 CG TYR A 14 -2.832 -1.401 -6.239 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.551 -0.856 -6.385 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.803 -1.178 -7.222 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.240 -0.089 -7.514 1.00 0.00 C ATOM 188 CE2 TYR A 14 -3.493 -0.410 -8.352 1.00 0.00 C ATOM 189 CZ TYR A 14 -2.211 0.134 -8.498 1.00 0.00 C ATOM 190 OH TYR A 14 -1.909 0.881 -9.598 1.00 0.00 O ATOM 0 H TYR A 14 -4.590 0.106 -4.322 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.211 -2.084 -2.885 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.400 -2.992 -4.890 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.109 -2.748 -5.192 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.802 -1.027 -5.626 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.792 -1.598 -7.109 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.251 0.331 -7.626 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.243 -0.238 -9.110 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.695 0.937 -10.181 1.00 0.00 H new ATOM 200 N SER A 15 -1.043 -0.805 -3.013 1.00 0.00 N ATOM 201 CA SER A 15 0.102 0.078 -2.866 1.00 0.00 C ATOM 202 C SER A 15 1.397 -0.736 -2.889 1.00 0.00 C ATOM 203 O SER A 15 1.622 -1.575 -2.017 1.00 0.00 O ATOM 204 CB SER A 15 0.008 0.891 -1.573 1.00 0.00 C ATOM 205 OG SER A 15 0.378 2.252 -1.770 1.00 0.00 O ATOM 0 H SER A 15 -0.925 -1.730 -2.599 1.00 0.00 H new ATOM 0 HA SER A 15 0.105 0.777 -3.703 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.011 0.844 -1.189 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.654 0.445 -0.817 1.00 0.00 H new ATOM 0 HG SER A 15 0.303 2.737 -0.922 1.00 0.00 H new ATOM 211 N ASN A 16 2.214 -0.461 -3.894 1.00 0.00 N ATOM 212 CA ASN A 16 3.481 -1.158 -4.042 1.00 0.00 C ATOM 213 C ASN A 16 4.627 -0.150 -3.938 1.00 0.00 C ATOM 214 O ASN A 16 4.703 0.832 -4.673 1.00 0.00 O ATOM 215 CB ASN A 16 3.576 -1.844 -5.406 1.00 0.00 C ATOM 216 CG ASN A 16 2.266 -2.551 -5.757 1.00 0.00 C ATOM 217 OD1 ASN A 16 1.511 -2.976 -4.899 1.00 0.00 O ATOM 218 ND2 ASN A 16 2.039 -2.652 -7.064 1.00 0.00 N ATOM 0 H ASN A 16 2.024 0.235 -4.615 1.00 0.00 H new ATOM 0 HA ASN A 16 3.547 -1.910 -3.255 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.812 -1.106 -6.173 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.392 -2.566 -5.398 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.191 -3.107 -7.401 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.713 -2.274 -7.729 1.00 0.00 H new ATOM 225 N TYR A 17 5.532 -0.420 -2.993 1.00 0.00 N ATOM 226 CA TYR A 17 6.677 0.438 -2.767 1.00 0.00 C ATOM 227 C TYR A 17 7.941 -0.404 -2.667 1.00 0.00 C ATOM 228 O TYR A 17 7.970 -1.341 -1.871 1.00 0.00 O ATOM 229 CB TYR A 17 6.462 1.244 -1.489 1.00 0.00 C ATOM 230 CG TYR A 17 7.047 2.634 -1.547 1.00 0.00 C ATOM 231 CD1 TYR A 17 8.304 2.841 -2.129 1.00 0.00 C ATOM 232 CD2 TYR A 17 6.334 3.717 -1.019 1.00 0.00 C ATOM 233 CE1 TYR A 17 8.847 4.130 -2.182 1.00 0.00 C ATOM 234 CE2 TYR A 17 6.877 5.006 -1.073 1.00 0.00 C ATOM 235 CZ TYR A 17 8.133 5.213 -1.654 1.00 0.00 C ATOM 236 OH TYR A 17 8.662 6.469 -1.706 1.00 0.00 O ATOM 0 H TYR A 17 5.485 -1.230 -2.376 1.00 0.00 H new ATOM 0 HA TYR A 17 6.790 1.129 -3.603 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.393 1.317 -1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.906 0.706 -0.651 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.854 2.006 -2.537 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.365 3.558 -0.570 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.817 4.289 -2.630 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.326 5.841 -0.666 1.00 0.00 H new ATOM 0 HH TYR A 17 8.038 7.104 -1.297 1.00 0.00 H new ATOM 246 N HIS A 18 8.945 -0.063 -3.462 1.00 0.00 N ATOM 247 CA HIS A 18 10.196 -0.801 -3.446 1.00 0.00 C ATOM 248 C HIS A 18 11.260 0.008 -2.701 1.00 0.00 C ATOM 249 O HIS A 18 11.172 1.232 -2.623 1.00 0.00 O ATOM 250 CB HIS A 18 10.623 -1.177 -4.866 1.00 0.00 C ATOM 251 CG HIS A 18 11.914 -1.958 -4.932 1.00 0.00 C ATOM 252 ND1 HIS A 18 12.153 -3.297 -4.820 1.00 0.00 N flip ATOM 253 CD2 HIS A 18 13.144 -1.358 -5.136 1.00 0.00 C flip ATOM 254 CE1 HIS A 18 13.458 -3.502 -4.949 1.00 0.00 C flip ATOM 255 NE2 HIS A 18 14.074 -2.302 -5.145 1.00 0.00 N flip ATOM 0 H HIS A 18 8.917 0.715 -4.121 1.00 0.00 H new ATOM 0 HA HIS A 18 10.062 -1.740 -2.909 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.831 -1.765 -5.329 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.730 -0.266 -5.455 1.00 0.00 H new ATOM 0 HD1 HIS A 18 11.448 -4.018 -4.664 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.317 -0.300 -5.266 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.951 -4.462 -4.906 1.00 0.00 H new ATOM 263 N HIS A 19 12.242 -0.709 -2.174 1.00 0.00 N ATOM 264 CA HIS A 19 13.321 -0.073 -1.438 1.00 0.00 C ATOM 265 C HIS A 19 14.471 -1.066 -1.254 1.00 0.00 C ATOM 266 O HIS A 19 14.247 -2.222 -0.899 1.00 0.00 O ATOM 267 CB HIS A 19 12.813 0.498 -0.113 1.00 0.00 C ATOM 268 CG HIS A 19 13.334 1.880 0.200 1.00 0.00 C ATOM 269 ND1 HIS A 19 12.747 3.104 0.067 1.00 0.00 N flip ATOM 270 CD2 HIS A 19 14.599 2.107 0.713 1.00 0.00 C flip ATOM 271 CE1 HIS A 19 13.607 4.028 0.477 1.00 0.00 C flip ATOM 272 NE2 HIS A 19 14.756 3.412 0.877 1.00 0.00 N flip ATOM 0 H HIS A 19 12.313 -1.724 -2.242 1.00 0.00 H new ATOM 0 HA HIS A 19 13.705 0.773 -2.007 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.724 0.528 -0.136 1.00 0.00 H new ATOM 0 HB3 HIS A 19 13.096 -0.177 0.694 1.00 0.00 H new ATOM 0 HD1 HIS A 19 11.807 3.279 -0.287 1.00 0.00 H new ATOM 0 HD2 HIS A 19 15.334 1.349 0.941 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.427 5.093 0.491 1.00 0.00 H new ATOM 280 N GLY A 20 15.677 -0.578 -1.505 1.00 0.00 N ATOM 281 CA GLY A 20 16.863 -1.408 -1.372 1.00 0.00 C ATOM 282 C GLY A 20 17.959 -0.677 -0.593 1.00 0.00 C ATOM 283 O GLY A 20 19.135 -0.759 -0.945 1.00 0.00 O ATOM 0 H GLY A 20 15.859 0.381 -1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.606 -2.336 -0.861 1.00 0.00 H new ATOM 0 HA3 GLY A 20 17.234 -1.680 -2.360 1.00 0.00 H new ATOM 287 N SER A 21 17.534 0.022 0.449 1.00 0.00 N ATOM 288 CA SER A 21 18.465 0.767 1.280 1.00 0.00 C ATOM 289 C SER A 21 18.170 0.508 2.758 1.00 0.00 C ATOM 290 O SER A 21 19.080 0.228 3.537 1.00 0.00 O ATOM 291 CB SER A 21 18.394 2.265 0.979 1.00 0.00 C ATOM 292 OG SER A 21 17.175 2.623 0.335 1.00 0.00 O ATOM 0 H SER A 21 16.558 0.088 0.737 1.00 0.00 H new ATOM 0 HA SER A 21 19.475 0.426 1.053 1.00 0.00 H new ATOM 0 HB2 SER A 21 18.492 2.826 1.908 1.00 0.00 H new ATOM 0 HB3 SER A 21 19.235 2.548 0.346 1.00 0.00 H new ATOM 0 HG SER A 21 16.705 3.293 0.874 1.00 0.00 H new ATOM 298 N LYS A 22 16.894 0.610 3.101 1.00 0.00 N ATOM 299 CA LYS A 22 16.467 0.391 4.473 1.00 0.00 C ATOM 300 C LYS A 22 15.063 -0.217 4.474 1.00 0.00 C ATOM 301 O LYS A 22 14.311 -0.055 3.515 1.00 0.00 O ATOM 302 CB LYS A 22 16.578 1.685 5.281 1.00 0.00 C ATOM 303 CG LYS A 22 15.938 2.856 4.533 1.00 0.00 C ATOM 304 CD LYS A 22 15.374 3.890 5.510 1.00 0.00 C ATOM 305 CE LYS A 22 15.097 5.218 4.804 1.00 0.00 C ATOM 306 NZ LYS A 22 14.331 4.992 3.558 1.00 0.00 N ATOM 0 H LYS A 22 16.142 0.841 2.452 1.00 0.00 H new ATOM 0 HA LYS A 22 17.125 -0.324 4.968 1.00 0.00 H new ATOM 0 HB2 LYS A 22 16.091 1.557 6.248 1.00 0.00 H new ATOM 0 HB3 LYS A 22 17.627 1.905 5.479 1.00 0.00 H new ATOM 0 HG2 LYS A 22 16.679 3.327 3.887 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.140 2.487 3.888 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.453 3.511 5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.080 4.048 6.325 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.539 5.879 5.466 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.038 5.718 4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.863 5.373 2.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.181 3.972 3.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.411 5.472 3.624 1.00 0.00 H new ATOM 319 N THR A 23 14.753 -0.905 5.563 1.00 0.00 N ATOM 320 CA THR A 23 13.453 -1.539 5.702 1.00 0.00 C ATOM 321 C THR A 23 12.345 -0.592 5.238 1.00 0.00 C ATOM 322 O THR A 23 12.508 0.627 5.279 1.00 0.00 O ATOM 323 CB THR A 23 13.299 -1.987 7.157 1.00 0.00 C ATOM 324 OG1 THR A 23 14.266 -3.023 7.306 1.00 0.00 O ATOM 325 CG2 THR A 23 11.962 -2.685 7.416 1.00 0.00 C ATOM 0 H THR A 23 15.379 -1.037 6.357 1.00 0.00 H new ATOM 0 HA THR A 23 13.373 -2.420 5.065 1.00 0.00 H new ATOM 0 HB THR A 23 13.391 -1.122 7.814 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.236 -3.370 8.222 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.904 -2.983 8.463 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.144 -2.002 7.187 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.884 -3.569 6.783 1.00 0.00 H new ATOM 333 N HIS A 24 11.243 -1.187 4.806 1.00 0.00 N ATOM 334 CA HIS A 24 10.109 -0.412 4.333 1.00 0.00 C ATOM 335 C HIS A 24 8.820 -1.210 4.539 1.00 0.00 C ATOM 336 O HIS A 24 8.849 -2.438 4.599 1.00 0.00 O ATOM 337 CB HIS A 24 10.313 0.020 2.880 1.00 0.00 C ATOM 338 CG HIS A 24 10.517 -1.129 1.921 1.00 0.00 C ATOM 339 ND1 HIS A 24 11.607 -1.978 1.989 1.00 0.00 N ATOM 340 CD2 HIS A 24 9.758 -1.559 0.873 1.00 0.00 C ATOM 341 CE1 HIS A 24 11.499 -2.876 1.020 1.00 0.00 C ATOM 342 NE2 HIS A 24 10.353 -2.614 0.329 1.00 0.00 N ATOM 0 H HIS A 24 11.111 -2.198 4.774 1.00 0.00 H new ATOM 0 HA HIS A 24 10.024 0.506 4.915 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.447 0.599 2.559 1.00 0.00 H new ATOM 0 HB3 HIS A 24 11.177 0.682 2.826 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.830 -1.116 0.542 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.196 -3.675 0.814 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.009 -3.142 -0.474 1.00 0.00 H new ATOM 351 N SER A 25 7.719 -0.479 4.641 1.00 0.00 N ATOM 352 CA SER A 25 6.423 -1.104 4.839 1.00 0.00 C ATOM 353 C SER A 25 5.335 -0.284 4.141 1.00 0.00 C ATOM 354 O SER A 25 5.344 0.944 4.202 1.00 0.00 O ATOM 355 CB SER A 25 6.103 -1.250 6.329 1.00 0.00 C ATOM 356 OG SER A 25 5.739 -0.006 6.921 1.00 0.00 O ATOM 0 H SER A 25 7.698 0.540 4.590 1.00 0.00 H new ATOM 0 HA SER A 25 6.454 -2.102 4.402 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.290 -1.964 6.457 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.970 -1.658 6.848 1.00 0.00 H new ATOM 0 HG SER A 25 5.541 -0.141 7.871 1.00 0.00 H new ATOM 362 N ALA A 26 4.425 -0.998 3.494 1.00 0.00 N ATOM 363 CA ALA A 26 3.334 -0.352 2.785 1.00 0.00 C ATOM 364 C ALA A 26 2.007 -0.724 3.451 1.00 0.00 C ATOM 365 O ALA A 26 1.625 -1.893 3.470 1.00 0.00 O ATOM 366 CB ALA A 26 3.377 -0.751 1.309 1.00 0.00 C ATOM 0 H ALA A 26 4.421 -2.017 3.446 1.00 0.00 H new ATOM 0 HA ALA A 26 3.434 0.732 2.833 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.558 -0.266 0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.327 -0.439 0.875 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.276 -1.833 1.221 1.00 0.00 H new ATOM 372 N THR A 27 1.343 0.292 3.982 1.00 0.00 N ATOM 373 CA THR A 27 0.068 0.086 4.648 1.00 0.00 C ATOM 374 C THR A 27 -1.056 0.779 3.875 1.00 0.00 C ATOM 375 O THR A 27 -0.911 1.927 3.458 1.00 0.00 O ATOM 376 CB THR A 27 0.204 0.575 6.091 1.00 0.00 C ATOM 377 OG1 THR A 27 1.477 0.087 6.505 1.00 0.00 O ATOM 378 CG2 THR A 27 -0.784 -0.110 7.038 1.00 0.00 C ATOM 0 H THR A 27 1.664 1.260 3.965 1.00 0.00 H new ATOM 0 HA THR A 27 -0.200 -0.970 4.671 1.00 0.00 H new ATOM 0 HB THR A 27 0.050 1.653 6.124 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.647 0.361 7.431 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.645 0.274 8.049 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.803 0.094 6.710 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.609 -1.186 7.031 1.00 0.00 H new ATOM 386 N VAL A 28 -2.150 0.052 3.706 1.00 0.00 N ATOM 387 CA VAL A 28 -3.298 0.582 2.990 1.00 0.00 C ATOM 388 C VAL A 28 -4.579 0.195 3.731 1.00 0.00 C ATOM 389 O VAL A 28 -4.819 -0.983 3.990 1.00 0.00 O ATOM 390 CB VAL A 28 -3.278 0.099 1.538 1.00 0.00 C ATOM 391 CG1 VAL A 28 -3.252 -1.429 1.469 1.00 0.00 C ATOM 392 CG2 VAL A 28 -4.465 0.663 0.756 1.00 0.00 C ATOM 0 H VAL A 28 -2.266 -0.900 4.053 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.258 1.671 2.957 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.365 0.471 1.074 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.238 -1.746 0.426 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.360 -1.801 1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.139 -1.830 1.958 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.427 0.304 -0.273 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.395 0.335 1.220 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.420 1.752 0.762 1.00 0.00 H new ATOM 402 N VAL A 29 -5.370 1.210 4.050 1.00 0.00 N ATOM 403 CA VAL A 29 -6.620 0.991 4.756 1.00 0.00 C ATOM 404 C VAL A 29 -7.790 1.335 3.832 1.00 0.00 C ATOM 405 O VAL A 29 -7.755 2.346 3.131 1.00 0.00 O ATOM 406 CB VAL A 29 -6.632 1.791 6.060 1.00 0.00 C ATOM 407 CG1 VAL A 29 -7.949 1.592 6.813 1.00 0.00 C ATOM 408 CG2 VAL A 29 -5.436 1.424 6.940 1.00 0.00 C ATOM 0 H VAL A 29 -5.169 2.186 3.832 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.723 -0.058 5.034 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.548 2.848 5.805 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.931 2.171 7.736 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.778 1.927 6.190 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.077 0.536 7.050 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.469 2.007 7.860 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.475 0.362 7.182 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.511 1.641 6.406 1.00 0.00 H new ATOM 418 N ASN A 30 -8.798 0.476 3.860 1.00 0.00 N ATOM 419 CA ASN A 30 -9.976 0.677 3.033 1.00 0.00 C ATOM 420 C ASN A 30 -11.082 1.315 3.876 1.00 0.00 C ATOM 421 O ASN A 30 -11.708 0.644 4.696 1.00 0.00 O ATOM 422 CB ASN A 30 -10.502 -0.654 2.491 1.00 0.00 C ATOM 423 CG ASN A 30 -11.374 -0.435 1.253 1.00 0.00 C ATOM 424 OD1 ASN A 30 -11.333 0.599 0.608 1.00 0.00 O ATOM 425 ND2 ASN A 30 -12.164 -1.464 0.960 1.00 0.00 N ATOM 0 H ASN A 30 -8.824 -0.361 4.442 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.697 1.321 2.199 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.665 -1.305 2.240 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.081 -1.162 3.263 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.785 -1.416 0.152 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.149 -2.301 1.543 1.00 0.00 H new ATOM 432 N ASN A 31 -11.290 2.603 3.645 1.00 0.00 N ATOM 433 CA ASN A 31 -12.310 3.338 4.373 1.00 0.00 C ATOM 434 C ASN A 31 -13.625 3.288 3.592 1.00 0.00 C ATOM 435 O ASN A 31 -13.972 4.238 2.892 1.00 0.00 O ATOM 436 CB ASN A 31 -11.916 4.807 4.540 1.00 0.00 C ATOM 437 CG ASN A 31 -12.780 5.489 5.603 1.00 0.00 C ATOM 438 OD1 ASN A 31 -13.590 4.870 6.273 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.562 6.796 5.720 1.00 0.00 N ATOM 0 H ASN A 31 -10.770 3.156 2.964 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.419 2.879 5.356 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.865 4.876 4.821 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.026 5.327 3.588 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.088 7.342 6.402 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.869 7.252 5.127 1.00 0.00 H new ATOM 446 N ASN A 32 -14.320 2.169 3.737 1.00 0.00 N ATOM 447 CA ASN A 32 -15.588 1.982 3.053 1.00 0.00 C ATOM 448 C ASN A 32 -16.358 0.840 3.720 1.00 0.00 C ATOM 449 O ASN A 32 -17.470 1.039 4.208 1.00 0.00 O ATOM 450 CB ASN A 32 -15.373 1.612 1.584 1.00 0.00 C ATOM 451 CG ASN A 32 -16.608 0.918 1.007 1.00 0.00 C ATOM 452 OD1 ASN A 32 -16.521 -0.068 0.294 1.00 0.00 O ATOM 453 ND2 ASN A 32 -17.759 1.486 1.354 1.00 0.00 N ATOM 0 H ASN A 32 -14.029 1.383 4.318 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.144 2.918 3.111 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.154 2.511 1.007 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.507 0.956 1.493 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -18.641 1.097 1.020 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.760 2.311 1.954 1.00 0.00 H new ATOM 460 N THR A 33 -15.736 -0.330 3.721 1.00 0.00 N ATOM 461 CA THR A 33 -16.350 -1.503 4.320 1.00 0.00 C ATOM 462 C THR A 33 -15.621 -1.886 5.609 1.00 0.00 C ATOM 463 O THR A 33 -16.124 -2.686 6.396 1.00 0.00 O ATOM 464 CB THR A 33 -16.359 -2.618 3.272 1.00 0.00 C ATOM 465 OG1 THR A 33 -14.988 -2.984 3.143 1.00 0.00 O ATOM 466 CG2 THR A 33 -16.742 -2.112 1.880 1.00 0.00 C ATOM 0 H THR A 33 -14.813 -0.491 3.317 1.00 0.00 H new ATOM 0 HA THR A 33 -17.381 -1.305 4.614 1.00 0.00 H new ATOM 0 HB THR A 33 -17.056 -3.398 3.579 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.902 -3.704 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 33 -16.733 -2.944 1.175 1.00 0.00 H new ATOM 0 HG22 THR A 33 -17.740 -1.676 1.913 1.00 0.00 H new ATOM 0 HG23 THR A 33 -16.026 -1.356 1.558 1.00 0.00 H new ATOM 474 N GLY A 34 -14.448 -1.297 5.785 1.00 0.00 N ATOM 475 CA GLY A 34 -13.644 -1.567 6.966 1.00 0.00 C ATOM 476 C GLY A 34 -12.562 -2.606 6.667 1.00 0.00 C ATOM 477 O GLY A 34 -12.518 -3.661 7.298 1.00 0.00 O ATOM 0 H GLY A 34 -14.034 -0.634 5.130 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.180 -0.644 7.314 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.284 -1.925 7.772 1.00 0.00 H new ATOM 481 N ARG A 35 -11.716 -2.272 5.704 1.00 0.00 N ATOM 482 CA ARG A 35 -10.637 -3.164 5.313 1.00 0.00 C ATOM 483 C ARG A 35 -9.281 -2.510 5.591 1.00 0.00 C ATOM 484 O ARG A 35 -9.175 -1.286 5.632 1.00 0.00 O ATOM 485 CB ARG A 35 -10.728 -3.521 3.828 1.00 0.00 C ATOM 486 CG ARG A 35 -10.932 -5.025 3.637 1.00 0.00 C ATOM 487 CD ARG A 35 -9.615 -5.716 3.278 1.00 0.00 C ATOM 488 NE ARG A 35 -8.981 -6.265 4.497 1.00 0.00 N ATOM 489 CZ ARG A 35 -7.975 -7.164 4.488 1.00 0.00 C ATOM 490 NH1 ARG A 35 -7.478 -7.625 3.320 1.00 0.00 N ATOM 491 NH2 ARG A 35 -7.484 -7.587 5.638 1.00 0.00 N ATOM 0 H ARG A 35 -11.756 -1.396 5.183 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.732 -4.077 5.901 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.554 -2.977 3.370 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.817 -3.206 3.318 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -11.337 -5.459 4.551 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.665 -5.199 2.849 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.799 -6.517 2.562 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.942 -5.006 2.797 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.326 -5.943 5.401 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.863 -7.294 2.436 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.717 -8.305 3.322 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.865 -7.234 6.516 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.723 -8.267 5.649 1.00 0.00 H new ATOM 504 N GLN A 36 -8.279 -3.357 5.776 1.00 0.00 N ATOM 505 CA GLN A 36 -6.935 -2.877 6.049 1.00 0.00 C ATOM 506 C GLN A 36 -5.908 -3.964 5.726 1.00 0.00 C ATOM 507 O GLN A 36 -6.171 -5.150 5.920 1.00 0.00 O ATOM 508 CB GLN A 36 -6.804 -2.413 7.501 1.00 0.00 C ATOM 509 CG GLN A 36 -6.380 -3.569 8.410 1.00 0.00 C ATOM 510 CD GLN A 36 -4.862 -3.752 8.393 1.00 0.00 C ATOM 511 OE1 GLN A 36 -4.132 -3.040 7.722 1.00 0.00 O ATOM 512 NE2 GLN A 36 -4.428 -4.744 9.165 1.00 0.00 N ATOM 0 H GLN A 36 -8.371 -4.372 5.742 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.739 -2.017 5.408 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.072 -1.608 7.565 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.755 -2.006 7.844 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.715 -3.376 9.429 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.864 -4.489 8.084 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.093 -5.302 9.701 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.430 -4.947 9.221 1.00 0.00 H new ATOM 521 N GLY A 37 -4.758 -3.521 5.238 1.00 0.00 N ATOM 522 CA GLY A 37 -3.690 -4.440 4.885 1.00 0.00 C ATOM 523 C GLY A 37 -2.319 -3.797 5.100 1.00 0.00 C ATOM 524 O GLY A 37 -2.229 -2.616 5.434 1.00 0.00 O ATOM 0 H GLY A 37 -4.543 -2.537 5.079 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.770 -5.344 5.488 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.795 -4.741 3.843 1.00 0.00 H new ATOM 528 N LYS A 38 -1.285 -4.601 4.901 1.00 0.00 N ATOM 529 CA LYS A 38 0.077 -4.125 5.069 1.00 0.00 C ATOM 530 C LYS A 38 1.053 -5.242 4.693 1.00 0.00 C ATOM 531 O LYS A 38 0.799 -6.413 4.970 1.00 0.00 O ATOM 532 CB LYS A 38 0.283 -3.580 6.484 1.00 0.00 C ATOM 533 CG LYS A 38 0.635 -4.705 7.459 1.00 0.00 C ATOM 534 CD LYS A 38 2.150 -4.904 7.542 1.00 0.00 C ATOM 535 CE LYS A 38 2.513 -5.889 8.655 1.00 0.00 C ATOM 536 NZ LYS A 38 2.049 -7.252 8.313 1.00 0.00 N ATOM 0 H LYS A 38 -1.363 -5.580 4.625 1.00 0.00 H new ATOM 0 HA LYS A 38 0.274 -3.289 4.398 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.080 -2.836 6.479 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.623 -3.074 6.818 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.241 -4.471 8.448 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.160 -5.632 7.137 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.525 -5.274 6.588 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.637 -3.946 7.726 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.592 -5.893 8.807 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.060 -5.569 9.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.391 -7.925 9.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.009 -7.269 8.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.420 -7.521 7.379 1.00 0.00 H new ATOM 549 N ASP A 39 2.149 -4.839 4.067 1.00 0.00 N ATOM 550 CA ASP A 39 3.164 -5.791 3.649 1.00 0.00 C ATOM 551 C ASP A 39 4.542 -5.279 4.073 1.00 0.00 C ATOM 552 O ASP A 39 5.265 -4.692 3.269 1.00 0.00 O ATOM 553 CB ASP A 39 3.170 -5.959 2.128 1.00 0.00 C ATOM 554 CG ASP A 39 1.993 -6.755 1.561 1.00 0.00 C ATOM 555 OD1 ASP A 39 2.180 -7.738 0.829 1.00 0.00 O ATOM 556 OD2 ASP A 39 0.826 -6.323 1.904 1.00 0.00 O ATOM 0 H ASP A 39 2.356 -3.867 3.839 1.00 0.00 H new ATOM 0 HA ASP A 39 2.940 -6.750 4.117 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.176 -4.971 1.668 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.097 -6.452 1.836 1.00 0.00 H new ATOM 562 N THR A 40 4.866 -5.521 5.335 1.00 0.00 N ATOM 563 CA THR A 40 6.144 -5.092 5.875 1.00 0.00 C ATOM 564 C THR A 40 7.261 -6.030 5.413 1.00 0.00 C ATOM 565 O THR A 40 7.107 -7.250 5.452 1.00 0.00 O ATOM 566 CB THR A 40 6.010 -5.009 7.397 1.00 0.00 C ATOM 567 OG1 THR A 40 4.962 -4.066 7.603 1.00 0.00 O ATOM 568 CG2 THR A 40 7.229 -4.362 8.058 1.00 0.00 C ATOM 0 H THR A 40 4.265 -6.009 5.999 1.00 0.00 H new ATOM 0 HA THR A 40 6.419 -4.105 5.504 1.00 0.00 H new ATOM 0 HB THR A 40 5.866 -6.010 7.803 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.808 -3.953 8.564 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.082 -4.328 9.138 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.120 -4.948 7.831 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.355 -3.349 7.677 1.00 0.00 H new ATOM 576 N GLN A 41 8.360 -5.425 4.987 1.00 0.00 N ATOM 577 CA GLN A 41 9.502 -6.191 4.518 1.00 0.00 C ATOM 578 C GLN A 41 10.803 -5.452 4.834 1.00 0.00 C ATOM 579 O GLN A 41 10.778 -4.306 5.280 1.00 0.00 O ATOM 580 CB GLN A 41 9.387 -6.485 3.021 1.00 0.00 C ATOM 581 CG GLN A 41 8.028 -7.104 2.686 1.00 0.00 C ATOM 582 CD GLN A 41 7.888 -8.492 3.313 1.00 0.00 C ATOM 583 OE1 GLN A 41 8.706 -8.928 4.107 1.00 0.00 O ATOM 584 NE2 GLN A 41 6.809 -9.160 2.915 1.00 0.00 N ATOM 0 H GLN A 41 8.484 -4.413 4.957 1.00 0.00 H new ATOM 0 HA GLN A 41 9.514 -7.147 5.042 1.00 0.00 H new ATOM 0 HB2 GLN A 41 9.520 -5.563 2.455 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.184 -7.164 2.718 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.230 -6.456 3.048 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.914 -7.177 1.604 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.164 -8.736 2.248 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.626 -10.096 3.277 1.00 0.00 H new ATOM 593 N ARG A 42 11.910 -6.137 4.589 1.00 0.00 N ATOM 594 CA ARG A 42 13.219 -5.560 4.842 1.00 0.00 C ATOM 595 C ARG A 42 13.738 -4.851 3.589 1.00 0.00 C ATOM 596 O ARG A 42 12.999 -4.673 2.622 1.00 0.00 O ATOM 597 CB ARG A 42 14.223 -6.634 5.264 1.00 0.00 C ATOM 598 CG ARG A 42 14.632 -7.501 4.072 1.00 0.00 C ATOM 599 CD ARG A 42 14.358 -8.981 4.349 1.00 0.00 C ATOM 600 NE ARG A 42 15.631 -9.695 4.591 1.00 0.00 N ATOM 601 CZ ARG A 42 15.715 -10.935 5.118 1.00 0.00 C ATOM 602 NH1 ARG A 42 14.598 -11.610 5.464 1.00 0.00 N ATOM 603 NH2 ARG A 42 16.906 -11.478 5.290 1.00 0.00 N ATOM 0 H ARG A 42 11.927 -7.087 4.218 1.00 0.00 H new ATOM 0 HA ARG A 42 13.112 -4.840 5.653 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.106 -6.162 5.695 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.785 -7.261 6.041 1.00 0.00 H new ATOM 0 HG2 ARG A 42 14.084 -7.186 3.184 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.692 -7.357 3.860 1.00 0.00 H new ATOM 0 HD2 ARG A 42 13.704 -9.082 5.215 1.00 0.00 H new ATOM 0 HD3 ARG A 42 13.836 -9.427 3.502 1.00 0.00 H new ATOM 0 HE ARG A 42 16.500 -9.221 4.344 1.00 0.00 H new ATOM 0 HH11 ARG A 42 13.682 -11.183 5.328 1.00 0.00 H new ATOM 0 HH12 ARG A 42 14.671 -12.547 5.862 1.00 0.00 H new ATOM 0 HH21 ARG A 42 17.745 -10.961 5.026 1.00 0.00 H new ATOM 0 HH22 ARG A 42 16.987 -12.414 5.687 1.00 0.00 H new ATOM 616 N ALA A 43 15.004 -4.466 3.647 1.00 0.00 N ATOM 617 CA ALA A 43 15.630 -3.780 2.530 1.00 0.00 C ATOM 618 C ALA A 43 15.819 -4.765 1.374 1.00 0.00 C ATOM 619 O ALA A 43 16.376 -5.846 1.560 1.00 0.00 O ATOM 620 CB ALA A 43 16.951 -3.158 2.987 1.00 0.00 C ATOM 0 H ALA A 43 15.614 -4.616 4.451 1.00 0.00 H new ATOM 0 HA ALA A 43 14.995 -2.969 2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.420 -2.643 2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.759 -2.445 3.789 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.616 -3.942 3.350 1.00 0.00 H new ATOM 626 N GLY A 44 15.345 -4.356 0.206 1.00 0.00 N ATOM 627 CA GLY A 44 15.455 -5.189 -0.979 1.00 0.00 C ATOM 628 C GLY A 44 14.254 -6.129 -1.102 1.00 0.00 C ATOM 629 O GLY A 44 14.370 -7.326 -0.847 1.00 0.00 O ATOM 0 H GLY A 44 14.884 -3.459 0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.520 -4.559 -1.866 1.00 0.00 H new ATOM 0 HA3 GLY A 44 16.375 -5.772 -0.934 1.00 0.00 H new ATOM 633 N VAL A 45 13.127 -5.550 -1.491 1.00 0.00 N ATOM 634 CA VAL A 45 11.906 -6.321 -1.650 1.00 0.00 C ATOM 635 C VAL A 45 10.790 -5.402 -2.151 1.00 0.00 C ATOM 636 O VAL A 45 10.903 -4.180 -2.069 1.00 0.00 O ATOM 637 CB VAL A 45 11.557 -7.025 -0.338 1.00 0.00 C ATOM 638 CG1 VAL A 45 10.742 -6.109 0.576 1.00 0.00 C ATOM 639 CG2 VAL A 45 10.817 -8.338 -0.600 1.00 0.00 C ATOM 0 H VAL A 45 13.034 -4.556 -1.701 1.00 0.00 H new ATOM 0 HA VAL A 45 12.043 -7.104 -2.396 1.00 0.00 H new ATOM 0 HB VAL A 45 12.490 -7.263 0.173 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.507 -6.634 1.502 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.321 -5.214 0.803 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.816 -5.825 0.075 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.581 -8.818 0.350 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.894 -8.133 -1.143 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.448 -8.999 -1.194 1.00 0.00 H new ATOM 649 N TRP A 46 9.737 -6.026 -2.658 1.00 0.00 N ATOM 650 CA TRP A 46 8.601 -5.280 -3.173 1.00 0.00 C ATOM 651 C TRP A 46 7.437 -5.458 -2.196 1.00 0.00 C ATOM 652 O TRP A 46 6.908 -6.559 -2.049 1.00 0.00 O ATOM 653 CB TRP A 46 8.257 -5.717 -4.598 1.00 0.00 C ATOM 654 CG TRP A 46 8.938 -4.883 -5.686 1.00 0.00 C ATOM 655 CD1 TRP A 46 10.063 -5.163 -6.358 1.00 0.00 C ATOM 656 CD2 TRP A 46 8.487 -3.613 -6.203 1.00 0.00 C ATOM 657 NE1 TRP A 46 10.369 -4.171 -7.266 1.00 0.00 N ATOM 658 CE2 TRP A 46 9.381 -3.199 -7.170 1.00 0.00 C ATOM 659 CE3 TRP A 46 7.362 -2.841 -5.866 1.00 0.00 C ATOM 660 CZ2 TRP A 46 9.242 -2.000 -7.878 1.00 0.00 C ATOM 661 CZ3 TRP A 46 7.238 -1.645 -6.583 1.00 0.00 C ATOM 662 CH2 TRP A 46 8.128 -1.213 -7.559 1.00 0.00 C ATOM 0 H TRP A 46 9.646 -7.040 -2.723 1.00 0.00 H new ATOM 0 HA TRP A 46 8.838 -4.218 -3.244 1.00 0.00 H new ATOM 0 HB2 TRP A 46 8.540 -6.762 -4.725 1.00 0.00 H new ATOM 0 HB3 TRP A 46 7.177 -5.660 -4.734 1.00 0.00 H new ATOM 0 HD1 TRP A 46 10.655 -6.053 -6.208 1.00 0.00 H new ATOM 0 HE1 TRP A 46 11.173 -4.154 -7.893 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.650 -3.146 -5.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.956 -1.698 -8.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 6.390 -1.013 -6.362 1.00 0.00 H new ATOM 0 HH2 TRP A 46 7.962 -0.276 -8.069 1.00 0.00 H new ATOM 673 N ALA A 47 7.072 -4.358 -1.553 1.00 0.00 N ATOM 674 CA ALA A 47 5.980 -4.379 -0.595 1.00 0.00 C ATOM 675 C ALA A 47 4.678 -4.001 -1.303 1.00 0.00 C ATOM 676 O ALA A 47 4.429 -2.825 -1.566 1.00 0.00 O ATOM 677 CB ALA A 47 6.305 -3.441 0.570 1.00 0.00 C ATOM 0 H ALA A 47 7.513 -3.447 -1.677 1.00 0.00 H new ATOM 0 HA ALA A 47 5.851 -5.379 -0.182 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.486 -3.456 1.289 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.222 -3.771 1.058 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.439 -2.427 0.194 1.00 0.00 H new ATOM 683 N LYS A 48 3.881 -5.019 -1.591 1.00 0.00 N ATOM 684 CA LYS A 48 2.610 -4.808 -2.264 1.00 0.00 C ATOM 685 C LYS A 48 1.468 -5.155 -1.307 1.00 0.00 C ATOM 686 O LYS A 48 1.327 -6.304 -0.893 1.00 0.00 O ATOM 687 CB LYS A 48 2.566 -5.585 -3.581 1.00 0.00 C ATOM 688 CG LYS A 48 3.958 -5.677 -4.210 1.00 0.00 C ATOM 689 CD LYS A 48 3.890 -5.475 -5.725 1.00 0.00 C ATOM 690 CE LYS A 48 4.245 -6.765 -6.467 1.00 0.00 C ATOM 691 NZ LYS A 48 3.031 -7.378 -7.051 1.00 0.00 N ATOM 0 H LYS A 48 4.090 -5.993 -1.371 1.00 0.00 H new ATOM 0 HA LYS A 48 2.492 -3.759 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.176 -6.587 -3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.882 -5.095 -4.274 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.611 -4.924 -3.768 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.397 -6.650 -3.989 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.888 -5.153 -6.008 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.576 -4.681 -6.021 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.967 -6.551 -7.255 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.720 -7.467 -5.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.290 -8.252 -7.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.355 -7.600 -6.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.594 -6.713 -7.721 1.00 0.00 H new ATOM 704 N ALA A 49 0.681 -4.139 -0.984 1.00 0.00 N ATOM 705 CA ALA A 49 -0.445 -4.322 -0.083 1.00 0.00 C ATOM 706 C ALA A 49 -1.750 -4.195 -0.872 1.00 0.00 C ATOM 707 O ALA A 49 -1.797 -3.514 -1.895 1.00 0.00 O ATOM 708 CB ALA A 49 -0.354 -3.309 1.060 1.00 0.00 C ATOM 0 H ALA A 49 0.801 -3.187 -1.330 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.424 -5.317 0.361 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.198 -3.446 1.736 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.577 -3.460 1.607 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.376 -2.298 0.653 1.00 0.00 H new ATOM 714 N THR A 50 -2.777 -4.862 -0.367 1.00 0.00 N ATOM 715 CA THR A 50 -4.078 -4.834 -1.012 1.00 0.00 C ATOM 716 C THR A 50 -5.192 -4.952 0.030 1.00 0.00 C ATOM 717 O THR A 50 -5.019 -5.605 1.058 1.00 0.00 O ATOM 718 CB THR A 50 -4.109 -5.944 -2.064 1.00 0.00 C ATOM 719 OG1 THR A 50 -3.960 -5.254 -3.302 1.00 0.00 O ATOM 720 CG2 THR A 50 -5.483 -6.610 -2.172 1.00 0.00 C ATOM 0 H THR A 50 -2.734 -5.425 0.482 1.00 0.00 H new ATOM 0 HA THR A 50 -4.248 -3.884 -1.518 1.00 0.00 H new ATOM 0 HB THR A 50 -3.359 -6.696 -1.820 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.225 -4.610 -3.231 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.450 -7.390 -2.932 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.750 -7.050 -1.211 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.228 -5.864 -2.449 1.00 0.00 H new ATOM 728 N VAL A 51 -6.312 -4.311 -0.272 1.00 0.00 N ATOM 729 CA VAL A 51 -7.454 -4.336 0.625 1.00 0.00 C ATOM 730 C VAL A 51 -8.667 -3.729 -0.082 1.00 0.00 C ATOM 731 O VAL A 51 -8.525 -2.810 -0.887 1.00 0.00 O ATOM 732 CB VAL A 51 -7.107 -3.624 1.934 1.00 0.00 C ATOM 733 CG1 VAL A 51 -6.617 -4.620 2.987 1.00 0.00 C ATOM 734 CG2 VAL A 51 -6.074 -2.520 1.700 1.00 0.00 C ATOM 0 H VAL A 51 -6.452 -3.771 -1.126 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.711 -5.362 0.887 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.016 -3.157 2.313 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.377 -4.088 3.908 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.398 -5.354 3.185 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.726 -5.129 2.620 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.845 -2.030 2.646 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.164 -2.955 1.287 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.476 -1.788 1.000 1.00 0.00 H new ATOM 744 N GLY A 52 -9.833 -4.267 0.243 1.00 0.00 N ATOM 745 CA GLY A 52 -11.070 -3.790 -0.351 1.00 0.00 C ATOM 746 C GLY A 52 -11.347 -4.495 -1.681 1.00 0.00 C ATOM 747 O GLY A 52 -10.627 -5.417 -2.060 1.00 0.00 O ATOM 0 H GLY A 52 -9.947 -5.029 0.911 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.898 -3.964 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.009 -2.714 -0.512 1.00 0.00 H new ATOM 751 N ARG A 53 -12.393 -4.035 -2.351 1.00 0.00 N ATOM 752 CA ARG A 53 -12.774 -4.610 -3.630 1.00 0.00 C ATOM 753 C ARG A 53 -14.298 -4.671 -3.751 1.00 0.00 C ATOM 754 O ARG A 53 -14.931 -5.583 -3.219 1.00 0.00 O ATOM 755 CB ARG A 53 -12.200 -6.019 -3.793 1.00 0.00 C ATOM 756 CG ARG A 53 -12.907 -6.772 -4.921 1.00 0.00 C ATOM 757 CD ARG A 53 -12.535 -6.191 -6.287 1.00 0.00 C ATOM 758 NE ARG A 53 -13.760 -5.887 -7.059 1.00 0.00 N ATOM 759 CZ ARG A 53 -13.764 -5.503 -8.353 1.00 0.00 C ATOM 760 NH1 ARG A 53 -12.604 -5.374 -9.032 1.00 0.00 N ATOM 761 NH2 ARG A 53 -14.918 -5.257 -8.944 1.00 0.00 N ATOM 0 H ARG A 53 -12.989 -3.271 -2.032 1.00 0.00 H new ATOM 0 HA ARG A 53 -12.369 -3.972 -4.415 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.132 -5.958 -4.005 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -12.309 -6.570 -2.859 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.635 -7.827 -4.885 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.986 -6.716 -4.780 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -11.943 -5.285 -6.157 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -11.916 -6.900 -6.836 1.00 0.00 H new ATOM 0 HE ARG A 53 -14.658 -5.973 -6.583 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -11.717 -5.567 -8.567 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -12.615 -5.083 -10.010 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -15.789 -5.358 -8.423 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.939 -4.966 -9.921 1.00 0.00 H new ATOM 774 N ASN A 54 -14.844 -3.690 -4.453 1.00 0.00 N ATOM 775 CA ASN A 54 -16.282 -3.620 -4.650 1.00 0.00 C ATOM 776 C ASN A 54 -16.587 -2.694 -5.829 1.00 0.00 C ATOM 777 O ASN A 54 -16.880 -3.160 -6.930 1.00 0.00 O ATOM 778 CB ASN A 54 -16.981 -3.055 -3.412 1.00 0.00 C ATOM 779 CG ASN A 54 -17.528 -4.179 -2.530 1.00 0.00 C ATOM 780 OD1 ASN A 54 -17.339 -4.204 -1.325 1.00 0.00 O ATOM 781 ND2 ASN A 54 -18.214 -5.104 -3.195 1.00 0.00 N ATOM 0 H ASN A 54 -14.316 -2.936 -4.893 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.645 -4.630 -4.840 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -16.280 -2.447 -2.840 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.796 -2.399 -3.718 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -18.620 -5.895 -2.696 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -18.335 -5.022 -4.205 1.00 0.00 H new ATOM 788 N LEU A 55 -16.507 -1.400 -5.560 1.00 0.00 N ATOM 789 CA LEU A 55 -16.771 -0.404 -6.585 1.00 0.00 C ATOM 790 C LEU A 55 -16.861 0.978 -5.936 1.00 0.00 C ATOM 791 O LEU A 55 -17.672 1.195 -5.037 1.00 0.00 O ATOM 792 CB LEU A 55 -18.012 -0.785 -7.395 1.00 0.00 C ATOM 793 CG LEU A 55 -19.114 0.273 -7.471 1.00 0.00 C ATOM 794 CD1 LEU A 55 -19.827 0.226 -8.824 1.00 0.00 C ATOM 795 CD2 LEU A 55 -20.093 0.131 -6.303 1.00 0.00 C ATOM 0 H LEU A 55 -16.263 -1.017 -4.647 1.00 0.00 H new ATOM 0 HA LEU A 55 -15.950 -0.367 -7.301 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -17.698 -1.028 -8.410 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.436 -1.693 -6.967 1.00 0.00 H new ATOM 0 HG LEU A 55 -18.650 1.255 -7.385 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -20.606 0.988 -8.852 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -19.108 0.413 -9.621 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -20.276 -0.757 -8.964 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -20.866 0.895 -6.381 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -20.554 -0.856 -6.333 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -19.557 0.253 -5.362 1.00 0.00 H new ATOM 807 N THR A 56 -16.016 1.879 -6.417 1.00 0.00 N ATOM 808 CA THR A 56 -15.990 3.234 -5.895 1.00 0.00 C ATOM 809 C THR A 56 -15.898 3.216 -4.368 1.00 0.00 C ATOM 810 O THR A 56 -16.870 2.890 -3.688 1.00 0.00 O ATOM 811 CB THR A 56 -17.225 3.968 -6.421 1.00 0.00 C ATOM 812 OG1 THR A 56 -18.313 3.346 -5.743 1.00 0.00 O ATOM 813 CG2 THR A 56 -17.493 3.678 -7.899 1.00 0.00 C ATOM 0 H THR A 56 -15.344 1.696 -7.163 1.00 0.00 H new ATOM 0 HA THR A 56 -15.105 3.772 -6.236 1.00 0.00 H new ATOM 0 HB THR A 56 -17.097 5.041 -6.279 1.00 0.00 H new ATOM 0 HG1 THR A 56 -17.966 2.738 -5.057 1.00 0.00 H new ATOM 0 HG21 THR A 56 -18.380 4.223 -8.222 1.00 0.00 H new ATOM 0 HG22 THR A 56 -16.636 3.995 -8.493 1.00 0.00 H new ATOM 0 HG23 THR A 56 -17.654 2.609 -8.037 1.00 0.00 H new ATOM 821 N GLU A 57 -14.721 3.570 -3.874 1.00 0.00 N ATOM 822 CA GLU A 57 -14.490 3.598 -2.439 1.00 0.00 C ATOM 823 C GLU A 57 -13.200 4.359 -2.124 1.00 0.00 C ATOM 824 O GLU A 57 -12.342 4.518 -2.991 1.00 0.00 O ATOM 825 CB GLU A 57 -14.444 2.181 -1.864 1.00 0.00 C ATOM 826 CG GLU A 57 -13.528 1.280 -2.695 1.00 0.00 C ATOM 827 CD GLU A 57 -14.200 0.879 -4.009 1.00 0.00 C ATOM 828 OE1 GLU A 57 -13.900 1.462 -5.062 1.00 0.00 O ATOM 829 OE2 GLU A 57 -15.061 -0.077 -3.912 1.00 0.00 O ATOM 0 H GLU A 57 -13.917 3.840 -4.441 1.00 0.00 H new ATOM 0 HA GLU A 57 -15.322 4.120 -1.967 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -14.090 2.214 -0.834 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -15.450 1.761 -1.842 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.593 1.800 -2.904 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -13.275 0.387 -2.124 1.00 0.00 H new ATOM 837 N LYS A 58 -13.105 4.809 -0.882 1.00 0.00 N ATOM 838 CA LYS A 58 -11.935 5.550 -0.442 1.00 0.00 C ATOM 839 C LYS A 58 -10.911 4.576 0.145 1.00 0.00 C ATOM 840 O LYS A 58 -11.243 3.433 0.456 1.00 0.00 O ATOM 841 CB LYS A 58 -12.340 6.669 0.519 1.00 0.00 C ATOM 842 CG LYS A 58 -13.300 7.650 -0.156 1.00 0.00 C ATOM 843 CD LYS A 58 -14.229 8.303 0.870 1.00 0.00 C ATOM 844 CE LYS A 58 -15.375 9.044 0.179 1.00 0.00 C ATOM 845 NZ LYS A 58 -15.454 10.441 0.661 1.00 0.00 N ATOM 0 H LYS A 58 -13.819 4.675 -0.166 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.457 6.045 -1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.814 6.241 1.403 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.451 7.200 0.860 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -12.731 8.419 -0.678 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -13.892 7.126 -0.907 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -14.633 7.541 1.536 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -13.662 8.999 1.488 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -15.224 9.033 -0.900 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -16.317 8.532 0.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -16.237 10.930 0.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -15.620 10.445 1.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -14.561 10.931 0.453 1.00 0.00 H new ATOM 858 N ALA A 59 -9.687 5.064 0.279 1.00 0.00 N ATOM 859 CA ALA A 59 -8.612 4.251 0.823 1.00 0.00 C ATOM 860 C ALA A 59 -7.501 5.165 1.345 1.00 0.00 C ATOM 861 O ALA A 59 -7.315 6.272 0.841 1.00 0.00 O ATOM 862 CB ALA A 59 -8.113 3.281 -0.249 1.00 0.00 C ATOM 0 H ALA A 59 -9.415 6.012 0.020 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.969 3.654 1.662 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.307 2.671 0.159 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.932 2.635 -0.565 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -7.744 3.844 -1.106 1.00 0.00 H new ATOM 868 N SER A 60 -6.792 4.668 2.347 1.00 0.00 N ATOM 869 CA SER A 60 -5.705 5.426 2.943 1.00 0.00 C ATOM 870 C SER A 60 -4.377 4.699 2.721 1.00 0.00 C ATOM 871 O SER A 60 -4.183 3.588 3.213 1.00 0.00 O ATOM 872 CB SER A 60 -5.944 5.650 4.438 1.00 0.00 C ATOM 873 OG SER A 60 -7.080 4.932 4.910 1.00 0.00 O ATOM 0 H SER A 60 -6.949 3.749 2.762 1.00 0.00 H new ATOM 0 HA SER A 60 -5.663 6.402 2.459 1.00 0.00 H new ATOM 0 HB2 SER A 60 -5.061 5.340 4.997 1.00 0.00 H new ATOM 0 HB3 SER A 60 -6.083 6.714 4.627 1.00 0.00 H new ATOM 0 HG SER A 60 -7.198 5.100 5.868 1.00 0.00 H new ATOM 879 N PHE A 61 -3.497 5.355 1.979 1.00 0.00 N ATOM 880 CA PHE A 61 -2.193 4.785 1.686 1.00 0.00 C ATOM 881 C PHE A 61 -1.110 5.409 2.569 1.00 0.00 C ATOM 882 O PHE A 61 -0.967 6.626 2.666 1.00 0.00 O ATOM 883 CB PHE A 61 -1.885 5.103 0.221 1.00 0.00 C ATOM 884 CG PHE A 61 -3.024 4.762 -0.742 1.00 0.00 C ATOM 885 CD1 PHE A 61 -3.166 3.491 -1.205 1.00 0.00 C ATOM 886 CD2 PHE A 61 -3.895 5.731 -1.135 1.00 0.00 C ATOM 887 CE1 PHE A 61 -4.223 3.175 -2.099 1.00 0.00 C ATOM 888 CE2 PHE A 61 -4.952 5.414 -2.029 1.00 0.00 C ATOM 889 CZ PHE A 61 -5.094 4.143 -2.492 1.00 0.00 C ATOM 0 H PHE A 61 -3.661 6.276 1.572 1.00 0.00 H new ATOM 0 HA PHE A 61 -2.205 3.712 1.876 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.652 6.164 0.131 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -0.992 4.554 -0.079 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.475 2.722 -0.893 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.783 6.740 -0.767 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.335 2.166 -2.467 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -5.643 6.183 -2.341 1.00 0.00 H new ATOM 0 HZ PHE A 61 -5.898 3.902 -3.172 1.00 0.00 H new ATOM 899 N TYR A 62 -0.340 4.534 3.220 1.00 0.00 N ATOM 900 CA TYR A 62 0.730 4.965 4.097 1.00 0.00 C ATOM 901 C TYR A 62 2.012 4.220 3.753 1.00 0.00 C ATOM 902 O TYR A 62 1.972 3.176 3.107 1.00 0.00 O ATOM 903 CB TYR A 62 0.329 4.710 5.548 1.00 0.00 C ATOM 904 CG TYR A 62 -1.030 5.264 5.904 1.00 0.00 C ATOM 905 CD1 TYR A 62 -1.295 6.629 5.738 1.00 0.00 C ATOM 906 CD2 TYR A 62 -2.024 4.413 6.399 1.00 0.00 C ATOM 907 CE1 TYR A 62 -2.555 7.142 6.069 1.00 0.00 C ATOM 908 CE2 TYR A 62 -3.284 4.926 6.730 1.00 0.00 C ATOM 909 CZ TYR A 62 -3.549 6.291 6.565 1.00 0.00 C ATOM 910 OH TYR A 62 -4.777 6.791 6.888 1.00 0.00 O ATOM 0 H TYR A 62 -0.445 3.522 3.150 1.00 0.00 H new ATOM 0 HA TYR A 62 0.908 6.032 3.964 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.335 3.636 5.735 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.077 5.152 6.206 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -0.528 7.286 5.355 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.819 3.360 6.526 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.760 8.195 5.941 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -4.051 4.269 7.112 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.349 6.066 7.216 1.00 0.00 H new ATOM 920 N TYR A 63 3.152 4.761 4.187 1.00 0.00 N ATOM 921 CA TYR A 63 4.438 4.147 3.922 1.00 0.00 C ATOM 922 C TYR A 63 5.479 4.690 4.890 1.00 0.00 C ATOM 923 O TYR A 63 5.168 5.612 5.643 1.00 0.00 O ATOM 924 CB TYR A 63 4.844 4.426 2.478 1.00 0.00 C ATOM 925 CG TYR A 63 4.440 5.798 1.992 1.00 0.00 C ATOM 926 CD1 TYR A 63 4.325 6.856 2.901 1.00 0.00 C ATOM 927 CD2 TYR A 63 4.182 6.010 0.633 1.00 0.00 C ATOM 928 CE1 TYR A 63 3.950 8.128 2.450 1.00 0.00 C ATOM 929 CE2 TYR A 63 3.807 7.282 0.182 1.00 0.00 C ATOM 930 CZ TYR A 63 3.691 8.341 1.091 1.00 0.00 C ATOM 931 OH TYR A 63 3.325 9.579 0.652 1.00 0.00 O ATOM 0 H TYR A 63 3.202 5.626 4.725 1.00 0.00 H new ATOM 0 HA TYR A 63 4.367 3.069 4.065 1.00 0.00 H new ATOM 0 HB2 TYR A 63 5.925 4.321 2.386 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.394 3.673 1.831 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.525 6.692 3.949 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.272 5.193 -0.068 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.861 8.945 3.151 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.607 7.446 -0.867 1.00 0.00 H new ATOM 0 HH TYR A 63 3.184 9.554 -0.317 1.00 0.00 H new ATOM 941 N ASN A 64 6.675 4.121 4.855 1.00 0.00 N ATOM 942 CA ASN A 64 7.741 4.564 5.738 1.00 0.00 C ATOM 943 C ASN A 64 8.981 3.699 5.507 1.00 0.00 C ATOM 944 O ASN A 64 8.952 2.766 4.706 1.00 0.00 O ATOM 945 CB ASN A 64 7.333 4.425 7.206 1.00 0.00 C ATOM 946 CG ASN A 64 6.725 5.726 7.733 1.00 0.00 C ATOM 947 OD1 ASN A 64 5.628 5.759 8.265 1.00 0.00 O ATOM 948 ND2 ASN A 64 7.498 6.794 7.556 1.00 0.00 N ATOM 0 H ASN A 64 6.930 3.357 4.229 1.00 0.00 H new ATOM 0 HA ASN A 64 7.947 5.612 5.519 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.612 3.614 7.311 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.203 4.158 7.805 1.00 0.00 H new ATOM 0 HD21 ASN A 64 7.182 7.710 7.874 1.00 0.00 H new ATOM 0 HD22 ASN A 64 8.407 6.697 7.103 1.00 0.00 H new ATOM 955 N PHE A 65 10.042 4.039 6.224 1.00 0.00 N ATOM 956 CA PHE A 65 11.291 3.305 6.107 1.00 0.00 C ATOM 957 C PHE A 65 12.145 3.472 7.366 1.00 0.00 C ATOM 958 O PHE A 65 12.075 4.502 8.036 1.00 0.00 O ATOM 959 CB PHE A 65 12.045 3.893 4.913 1.00 0.00 C ATOM 960 CG PHE A 65 11.176 4.749 3.989 1.00 0.00 C ATOM 961 CD1 PHE A 65 10.489 4.167 2.970 1.00 0.00 C ATOM 962 CD2 PHE A 65 11.093 6.092 4.186 1.00 0.00 C ATOM 963 CE1 PHE A 65 9.683 4.962 2.113 1.00 0.00 C ATOM 964 CE2 PHE A 65 10.287 6.887 3.329 1.00 0.00 C ATOM 965 CZ PHE A 65 9.599 6.305 2.310 1.00 0.00 C ATOM 0 H PHE A 65 10.063 4.813 6.888 1.00 0.00 H new ATOM 0 HA PHE A 65 11.087 2.242 5.977 1.00 0.00 H new ATOM 0 HB2 PHE A 65 12.872 4.499 5.282 1.00 0.00 H new ATOM 0 HB3 PHE A 65 12.480 3.078 4.334 1.00 0.00 H new ATOM 0 HD1 PHE A 65 10.556 3.101 2.813 1.00 0.00 H new ATOM 0 HD2 PHE A 65 11.640 6.554 4.994 1.00 0.00 H new ATOM 0 HE1 PHE A 65 9.136 4.500 1.304 1.00 0.00 H new ATOM 0 HE2 PHE A 65 10.220 7.953 3.486 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.986 6.909 1.658 1.00 0.00 H new ATOM 975 N TRP A 66 12.930 2.444 7.650 1.00 0.00 N ATOM 976 CA TRP A 66 13.796 2.463 8.817 1.00 0.00 C ATOM 977 C TRP A 66 14.859 1.378 8.635 1.00 0.00 C ATOM 978 O TRP A 66 14.653 0.230 9.026 1.00 0.00 O ATOM 979 CB TRP A 66 12.986 2.296 10.104 1.00 0.00 C ATOM 980 CG TRP A 66 12.299 0.935 10.235 1.00 0.00 C ATOM 981 CD1 TRP A 66 12.821 -0.212 10.692 1.00 0.00 C ATOM 982 CD2 TRP A 66 10.935 0.623 9.883 1.00 0.00 C ATOM 983 NE1 TRP A 66 11.896 -1.235 10.662 1.00 0.00 N ATOM 984 CE2 TRP A 66 10.712 -0.712 10.154 1.00 0.00 C ATOM 985 CE3 TRP A 66 9.922 1.442 9.354 1.00 0.00 C ATOM 986 CZ2 TRP A 66 9.485 -1.346 9.929 1.00 0.00 C ATOM 987 CZ3 TRP A 66 8.701 0.793 9.134 1.00 0.00 C ATOM 988 CH2 TRP A 66 8.461 -0.550 9.402 1.00 0.00 C ATOM 0 H TRP A 66 12.985 1.592 7.092 1.00 0.00 H new ATOM 0 HA TRP A 66 14.295 3.427 8.911 1.00 0.00 H new ATOM 0 HB2 TRP A 66 13.647 2.442 10.958 1.00 0.00 H new ATOM 0 HB3 TRP A 66 12.229 3.079 10.149 1.00 0.00 H new ATOM 0 HD1 TRP A 66 13.838 -0.321 11.040 1.00 0.00 H new ATOM 0 HE1 TRP A 66 12.052 -2.198 10.958 1.00 0.00 H new ATOM 0 HE3 TRP A 66 10.074 2.489 9.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 9.336 -2.393 10.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 7.888 1.377 8.727 1.00 0.00 H new ATOM 0 HH2 TRP A 66 7.489 -0.977 9.205 1.00 0.00 H new