USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=24 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 HD1:sc= -0.571 F(o=-4.4,f=-2.6) USER MOD Set 1.2: A 21 SER OG : rot 160:sc= -0.355 USER MOD Set 1.3: A 22 LYS NZ :NH3+ -174:sc= -1.7 (180deg=-2.04) USER MOD Set 2.1: A 11 SER OG : rot 180:sc= -1.29! USER MOD Set 2.2: A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 28:sc= 0.459 USER MOD Single : A 5 GLN : amide:sc= -0.87! X(o=-0.87!,f=-0.78) USER MOD Single : A 6 HIS : no HE2:sc= -0.0517 K(o=-0.052,f=-1) USER MOD Single : A 8 TYR OH : rot 41:sc= -5.38 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.372 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.89 K(o=-1.9,f=-5) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.0921 F(o=-1.6,f=0.092) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -4.12! X(o=-4.1!,f=-4.1) 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= -3.11! C(o=-3.1!,f=-2.8!) USER MOD Single : A 31 ASN : amide:sc= -0.0953 K(o=-0.095,f=-1.7!) USER MOD Single : A 32 ASN : amide:sc= -6.72! 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= 0 K(o=0,f=-0.72) USER MOD Single : A 38 LYS NZ :NH3+ 152:sc= -0.212 (180deg=-1.27!) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.761 USER MOD Single : A 41 GLN : amide:sc= -3.94! C(o=-3.9!,f=-7.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.624 F(o=-1.3,f=-0.62) USER MOD Single : A 56 THR OG1 : rot 40:sc= -0.487! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 180:sc= -0.548 USER MOD Single : A 62 TYR OH : rot 180:sc= -0.31 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -2.69! C(o=-2.7!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 10.710 3.419 -5.148 1.00 0.00 N ATOM 25 CA THR A 3 9.698 3.484 -6.189 1.00 0.00 C ATOM 26 C THR A 3 8.303 3.292 -5.590 1.00 0.00 C ATOM 27 O THR A 3 7.987 2.222 -5.073 1.00 0.00 O ATOM 28 CB THR A 3 10.050 2.444 -7.255 1.00 0.00 C ATOM 29 OG1 THR A 3 11.398 2.747 -7.604 1.00 0.00 O ATOM 30 CG2 THR A 3 9.272 2.653 -8.556 1.00 0.00 C ATOM 0 HA THR A 3 9.681 4.465 -6.664 1.00 0.00 H new ATOM 0 HB THR A 3 9.849 1.445 -6.868 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.847 3.168 -6.841 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.559 1.889 -9.278 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.203 2.580 -8.356 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.499 3.639 -8.961 1.00 0.00 H new ATOM 38 N TRP A 4 7.506 4.346 -5.680 1.00 0.00 N ATOM 39 CA TRP A 4 6.152 4.308 -5.153 1.00 0.00 C ATOM 40 C TRP A 4 5.188 4.187 -6.335 1.00 0.00 C ATOM 41 O TRP A 4 5.376 4.837 -7.363 1.00 0.00 O ATOM 42 CB TRP A 4 5.871 5.528 -4.275 1.00 0.00 C ATOM 43 CG TRP A 4 4.624 5.390 -3.399 1.00 0.00 C ATOM 44 CD1 TRP A 4 4.209 4.313 -2.718 1.00 0.00 C ATOM 45 CD2 TRP A 4 3.641 6.413 -3.135 1.00 0.00 C ATOM 46 NE1 TRP A 4 3.035 4.566 -2.038 1.00 0.00 N ATOM 47 CE2 TRP A 4 2.679 5.884 -2.299 1.00 0.00 C ATOM 48 CE3 TRP A 4 3.567 7.743 -3.587 1.00 0.00 C ATOM 49 CZ2 TRP A 4 1.574 6.613 -1.843 1.00 0.00 C ATOM 50 CZ3 TRP A 4 2.457 8.458 -3.123 1.00 0.00 C ATOM 51 CH2 TRP A 4 1.480 7.939 -2.282 1.00 0.00 C ATOM 0 H TRP A 4 7.772 5.232 -6.110 1.00 0.00 H new ATOM 0 HA TRP A 4 6.015 3.444 -4.502 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.734 5.709 -3.635 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.759 6.404 -4.913 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.728 3.366 -2.703 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.523 3.907 -1.452 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.308 8.178 -4.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.834 6.176 -1.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.352 9.485 -3.441 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.651 8.556 -1.968 1.00 0.00 H new ATOM 62 N GLN A 5 4.177 3.352 -6.150 1.00 0.00 N ATOM 63 CA GLN A 5 3.183 3.138 -7.188 1.00 0.00 C ATOM 64 C GLN A 5 1.806 2.902 -6.565 1.00 0.00 C ATOM 65 O GLN A 5 1.385 1.759 -6.397 1.00 0.00 O ATOM 66 CB GLN A 5 3.581 1.973 -8.096 1.00 0.00 C ATOM 67 CG GLN A 5 4.026 2.476 -9.471 1.00 0.00 C ATOM 68 CD GLN A 5 3.156 3.646 -9.935 1.00 0.00 C ATOM 69 OE1 GLN A 5 2.022 3.482 -10.353 1.00 0.00 O ATOM 70 NE2 GLN A 5 3.748 4.832 -9.837 1.00 0.00 N ATOM 0 H GLN A 5 4.024 2.815 -5.296 1.00 0.00 H new ATOM 0 HA GLN A 5 3.132 4.035 -7.805 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.389 1.406 -7.633 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.738 1.291 -8.210 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.069 2.789 -9.428 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.967 1.664 -10.196 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.700 4.898 -9.478 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.250 5.676 -10.121 1.00 0.00 H new ATOM 79 N HIS A 6 1.143 4.002 -6.239 1.00 0.00 N ATOM 80 CA HIS A 6 -0.178 3.929 -5.637 1.00 0.00 C ATOM 81 C HIS A 6 -1.245 4.108 -6.718 1.00 0.00 C ATOM 82 O HIS A 6 -1.111 4.963 -7.592 1.00 0.00 O ATOM 83 CB HIS A 6 -0.312 4.940 -4.497 1.00 0.00 C ATOM 84 CG HIS A 6 -1.370 5.993 -4.732 1.00 0.00 C ATOM 85 ND1 HIS A 6 -2.603 5.969 -4.104 1.00 0.00 N ATOM 86 CD2 HIS A 6 -1.365 7.099 -5.531 1.00 0.00 C ATOM 87 CE1 HIS A 6 -3.301 7.018 -4.515 1.00 0.00 C ATOM 88 NE2 HIS A 6 -2.532 7.716 -5.399 1.00 0.00 N ATOM 0 H HIS A 6 1.496 4.949 -6.380 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.325 2.945 -5.191 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.544 4.405 -3.576 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.649 5.432 -4.346 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.920 5.264 -3.438 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.550 7.418 -6.163 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.303 7.275 -4.204 1.00 0.00 H new ATOM 96 N GLY A 7 -2.281 3.288 -6.624 1.00 0.00 N ATOM 97 CA GLY A 7 -3.371 3.345 -7.583 1.00 0.00 C ATOM 98 C GLY A 7 -4.708 3.015 -6.916 1.00 0.00 C ATOM 99 O GLY A 7 -4.811 2.866 -5.700 1.00 0.00 O ATOM 0 H GLY A 7 -2.389 2.580 -5.898 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.418 4.340 -8.027 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.183 2.642 -8.395 1.00 0.00 H new ATOM 103 N TYR A 8 -5.743 2.904 -7.750 1.00 0.00 N ATOM 104 CA TYR A 8 -7.077 2.597 -7.275 1.00 0.00 C ATOM 105 C TYR A 8 -7.884 1.944 -8.388 1.00 0.00 C ATOM 106 O TYR A 8 -8.250 2.632 -9.339 1.00 0.00 O ATOM 107 CB TYR A 8 -7.753 3.879 -6.798 1.00 0.00 C ATOM 108 CG TYR A 8 -8.578 3.696 -5.547 1.00 0.00 C ATOM 109 CD1 TYR A 8 -9.397 2.568 -5.407 1.00 0.00 C ATOM 110 CD2 TYR A 8 -8.526 4.653 -4.527 1.00 0.00 C ATOM 111 CE1 TYR A 8 -10.163 2.399 -4.248 1.00 0.00 C ATOM 112 CE2 TYR A 8 -9.292 4.484 -3.367 1.00 0.00 C ATOM 113 CZ TYR A 8 -10.110 3.356 -3.228 1.00 0.00 C ATOM 114 OH TYR A 8 -10.857 3.192 -2.098 1.00 0.00 O ATOM 0 H TYR A 8 -5.674 3.024 -8.761 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.018 1.900 -6.439 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.990 4.635 -6.613 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.393 4.260 -7.593 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.437 1.829 -6.193 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.895 5.523 -4.635 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.795 1.530 -4.141 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.252 5.223 -2.580 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.830 2.252 -1.821 1.00 0.00 H new ATOM 124 N GLY A 9 -8.143 0.651 -8.253 1.00 0.00 N ATOM 125 CA GLY A 9 -8.907 -0.068 -9.258 1.00 0.00 C ATOM 126 C GLY A 9 -10.409 0.141 -9.059 1.00 0.00 C ATOM 127 O GLY A 9 -11.185 -0.813 -9.114 1.00 0.00 O ATOM 0 H GLY A 9 -7.837 0.083 -7.463 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.618 0.272 -10.252 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.674 -1.132 -9.205 1.00 0.00 H new ATOM 131 N VAL A 10 -10.775 1.394 -8.833 1.00 0.00 N ATOM 132 CA VAL A 10 -12.171 1.739 -8.625 1.00 0.00 C ATOM 133 C VAL A 10 -12.911 0.531 -8.049 1.00 0.00 C ATOM 134 O VAL A 10 -13.720 -0.092 -8.735 1.00 0.00 O ATOM 135 CB VAL A 10 -12.784 2.248 -9.931 1.00 0.00 C ATOM 136 CG1 VAL A 10 -12.214 1.495 -11.135 1.00 0.00 C ATOM 137 CG2 VAL A 10 -14.311 2.150 -9.895 1.00 0.00 C ATOM 0 H VAL A 10 -10.129 2.182 -8.789 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.260 2.549 -7.902 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.518 3.300 -10.038 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.667 1.876 -12.050 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.134 1.639 -11.177 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.434 0.432 -11.037 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.721 2.518 -10.835 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.606 1.110 -9.753 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -14.695 2.752 -9.071 1.00 0.00 H new ATOM 147 N SER A 11 -12.608 0.235 -6.793 1.00 0.00 N ATOM 148 CA SER A 11 -13.234 -0.888 -6.117 1.00 0.00 C ATOM 149 C SER A 11 -12.341 -1.375 -4.974 1.00 0.00 C ATOM 150 O SER A 11 -12.834 -1.737 -3.907 1.00 0.00 O ATOM 151 CB SER A 11 -13.517 -2.031 -7.093 1.00 0.00 C ATOM 152 OG SER A 11 -13.246 -3.306 -6.516 1.00 0.00 O ATOM 0 H SER A 11 -11.937 0.754 -6.226 1.00 0.00 H new ATOM 0 HA SER A 11 -14.187 -0.552 -5.708 1.00 0.00 H new ATOM 0 HB2 SER A 11 -14.560 -1.990 -7.407 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.909 -1.902 -7.988 1.00 0.00 H new ATOM 0 HG SER A 11 -13.441 -4.009 -7.170 1.00 0.00 H new ATOM 158 N SER A 12 -11.042 -1.368 -5.236 1.00 0.00 N ATOM 159 CA SER A 12 -10.076 -1.804 -4.243 1.00 0.00 C ATOM 160 C SER A 12 -8.912 -0.814 -4.175 1.00 0.00 C ATOM 161 O SER A 12 -8.824 0.103 -4.990 1.00 0.00 O ATOM 162 CB SER A 12 -9.559 -3.210 -4.558 1.00 0.00 C ATOM 163 OG SER A 12 -9.972 -3.654 -5.847 1.00 0.00 O ATOM 0 H SER A 12 -10.636 -1.067 -6.122 1.00 0.00 H new ATOM 0 HA SER A 12 -10.573 -1.837 -3.274 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.470 -3.217 -4.504 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.920 -3.907 -3.802 1.00 0.00 H new ATOM 0 HG SER A 12 -9.621 -4.554 -6.011 1.00 0.00 H new ATOM 169 N ALA A 13 -8.047 -1.033 -3.196 1.00 0.00 N ATOM 170 CA ALA A 13 -6.892 -0.171 -3.011 1.00 0.00 C ATOM 171 C ALA A 13 -5.626 -1.028 -2.944 1.00 0.00 C ATOM 172 O ALA A 13 -5.560 -2.042 -2.253 1.00 0.00 O ATOM 173 CB ALA A 13 -7.086 0.681 -1.755 1.00 0.00 C ATOM 0 H ALA A 13 -8.123 -1.795 -2.522 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.784 0.511 -3.854 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.219 1.327 -1.616 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.981 1.293 -1.865 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.196 0.030 -0.887 1.00 0.00 H new ATOM 179 N TYR A 14 -4.609 -0.591 -3.689 1.00 0.00 N ATOM 180 CA TYR A 14 -3.341 -1.291 -3.736 1.00 0.00 C ATOM 181 C TYR A 14 -2.196 -0.294 -3.641 1.00 0.00 C ATOM 182 O TYR A 14 -2.341 0.827 -4.127 1.00 0.00 O ATOM 183 CB TYR A 14 -3.253 -2.094 -5.031 1.00 0.00 C ATOM 184 CG TYR A 14 -2.919 -1.253 -6.240 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.626 -0.740 -6.399 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.901 -0.987 -7.201 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.315 0.039 -7.520 1.00 0.00 C ATOM 188 CE2 TYR A 14 -3.590 -0.208 -8.322 1.00 0.00 C ATOM 189 CZ TYR A 14 -2.297 0.305 -8.481 1.00 0.00 C ATOM 190 OH TYR A 14 -1.994 1.064 -9.574 1.00 0.00 O ATOM 0 H TYR A 14 -4.647 0.248 -4.267 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.269 -1.977 -2.892 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.496 -2.870 -4.917 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.204 -2.599 -5.201 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.869 -0.945 -5.657 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.898 -1.383 -7.078 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.318 0.435 -7.643 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.347 -0.003 -9.064 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.788 1.151 -10.142 1.00 0.00 H new ATOM 200 N SER A 15 -1.097 -0.709 -3.029 1.00 0.00 N ATOM 201 CA SER A 15 0.055 0.165 -2.884 1.00 0.00 C ATOM 202 C SER A 15 1.344 -0.658 -2.921 1.00 0.00 C ATOM 203 O SER A 15 1.570 -1.505 -2.058 1.00 0.00 O ATOM 204 CB SER A 15 -0.024 0.969 -1.585 1.00 0.00 C ATOM 205 OG SER A 15 0.286 2.345 -1.789 1.00 0.00 O ATOM 0 H SER A 15 -0.980 -1.639 -2.628 1.00 0.00 H new ATOM 0 HA SER A 15 0.057 0.869 -3.716 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.026 0.882 -1.165 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.666 0.546 -0.855 1.00 0.00 H new ATOM 0 HG SER A 15 0.223 2.824 -0.937 1.00 0.00 H new ATOM 211 N ASN A 16 2.157 -0.380 -3.930 1.00 0.00 N ATOM 212 CA ASN A 16 3.418 -1.084 -4.092 1.00 0.00 C ATOM 213 C ASN A 16 4.573 -0.087 -3.975 1.00 0.00 C ATOM 214 O ASN A 16 4.658 0.901 -4.701 1.00 0.00 O ATOM 215 CB ASN A 16 3.505 -1.750 -5.466 1.00 0.00 C ATOM 216 CG ASN A 16 2.184 -2.430 -5.831 1.00 0.00 C ATOM 217 OD1 ASN A 16 1.409 -2.835 -4.980 1.00 0.00 O ATOM 218 ND2 ASN A 16 1.971 -2.531 -7.140 1.00 0.00 N ATOM 0 H ASN A 16 1.967 0.323 -4.644 1.00 0.00 H new ATOM 0 HA ASN A 16 3.479 -1.848 -3.317 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.755 -1.004 -6.220 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.309 -2.486 -5.467 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.117 -2.969 -7.485 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.662 -2.171 -7.798 1.00 0.00 H new ATOM 225 N TYR A 17 5.472 -0.373 -3.031 1.00 0.00 N ATOM 226 CA TYR A 17 6.624 0.474 -2.793 1.00 0.00 C ATOM 227 C TYR A 17 7.885 -0.376 -2.733 1.00 0.00 C ATOM 228 O TYR A 17 7.914 -1.344 -1.974 1.00 0.00 O ATOM 229 CB TYR A 17 6.427 1.243 -1.490 1.00 0.00 C ATOM 230 CG TYR A 17 7.098 2.596 -1.482 1.00 0.00 C ATOM 231 CD1 TYR A 17 8.437 2.716 -1.871 1.00 0.00 C ATOM 232 CD2 TYR A 17 6.380 3.731 -1.085 1.00 0.00 C ATOM 233 CE1 TYR A 17 9.059 3.970 -1.865 1.00 0.00 C ATOM 234 CE2 TYR A 17 7.001 4.985 -1.078 1.00 0.00 C ATOM 235 CZ TYR A 17 8.341 5.105 -1.468 1.00 0.00 C ATOM 236 OH TYR A 17 8.946 6.327 -1.461 1.00 0.00 O ATOM 0 H TYR A 17 5.417 -1.189 -2.422 1.00 0.00 H new ATOM 0 HA TYR A 17 6.731 1.189 -3.609 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.360 1.375 -1.313 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.816 0.648 -0.664 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.991 1.840 -2.176 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.347 3.638 -0.784 1.00 0.00 H new ATOM 0 HE1 TYR A 17 10.092 4.062 -2.166 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.447 5.860 -0.772 1.00 0.00 H new ATOM 0 HH TYR A 17 8.307 7.007 -1.161 1.00 0.00 H new ATOM 246 N HIS A 18 8.886 -0.007 -3.519 1.00 0.00 N ATOM 247 CA HIS A 18 10.135 -0.750 -3.538 1.00 0.00 C ATOM 248 C HIS A 18 11.201 0.018 -2.755 1.00 0.00 C ATOM 249 O HIS A 18 11.143 1.243 -2.657 1.00 0.00 O ATOM 250 CB HIS A 18 10.562 -1.059 -4.974 1.00 0.00 C ATOM 251 CG HIS A 18 11.830 -1.871 -5.077 1.00 0.00 C ATOM 252 ND1 HIS A 18 12.037 -3.217 -4.985 1.00 0.00 N flip ATOM 253 CD2 HIS A 18 13.071 -1.299 -5.298 1.00 0.00 C flip ATOM 254 CE1 HIS A 18 13.334 -3.453 -5.144 1.00 0.00 C flip ATOM 255 NE2 HIS A 18 13.976 -2.266 -5.337 1.00 0.00 N flip ATOM 0 H HIS A 18 8.858 0.796 -4.147 1.00 0.00 H new ATOM 0 HA HIS A 18 9.996 -1.713 -3.047 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.757 -1.597 -5.474 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.699 -0.121 -5.511 1.00 0.00 H new ATOM 0 HD1 HIS A 18 11.318 -3.922 -4.822 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.268 -0.244 -5.418 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.803 -4.426 -5.124 1.00 0.00 H new ATOM 263 N HIS A 19 12.151 -0.733 -2.217 1.00 0.00 N ATOM 264 CA HIS A 19 13.229 -0.138 -1.445 1.00 0.00 C ATOM 265 C HIS A 19 14.390 -1.129 -1.336 1.00 0.00 C ATOM 266 O HIS A 19 14.182 -2.303 -1.035 1.00 0.00 O ATOM 267 CB HIS A 19 12.723 0.335 -0.081 1.00 0.00 C ATOM 268 CG HIS A 19 13.162 1.732 0.287 1.00 0.00 C ATOM 269 ND1 HIS A 19 12.488 2.917 0.250 1.00 0.00 N flip ATOM 270 CD2 HIS A 19 14.433 2.020 0.754 1.00 0.00 C flip ATOM 271 CE1 HIS A 19 13.301 3.876 0.672 1.00 0.00 C flip ATOM 272 NE2 HIS A 19 14.508 3.323 0.985 1.00 0.00 N flip ATOM 0 H HIS A 19 12.197 -1.749 -2.301 1.00 0.00 H new ATOM 0 HA HIS A 19 13.601 0.749 -1.957 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.634 0.294 -0.075 1.00 0.00 H new ATOM 0 HB3 HIS A 19 13.072 -0.358 0.685 1.00 0.00 H new ATOM 0 HD2 HIS A 19 15.228 1.305 0.904 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.049 4.923 0.754 1.00 0.00 H new ATOM 0 HE2 HIS A 19 15.325 3.824 1.335 1.00 0.00 H new ATOM 280 N GLY A 20 15.586 -0.619 -1.588 1.00 0.00 N ATOM 281 CA GLY A 20 16.781 -1.444 -1.523 1.00 0.00 C ATOM 282 C GLY A 20 17.893 -0.738 -0.745 1.00 0.00 C ATOM 283 O GLY A 20 19.064 -0.829 -1.108 1.00 0.00 O ATOM 0 H GLY A 20 15.754 0.356 -1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.545 -2.395 -1.045 1.00 0.00 H new ATOM 0 HA3 GLY A 20 17.126 -1.671 -2.532 1.00 0.00 H new ATOM 287 N SER A 21 17.487 -0.050 0.312 1.00 0.00 N ATOM 288 CA SER A 21 18.434 0.671 1.145 1.00 0.00 C ATOM 289 C SER A 21 18.158 0.383 2.622 1.00 0.00 C ATOM 290 O SER A 21 19.078 0.083 3.382 1.00 0.00 O ATOM 291 CB SER A 21 18.369 2.176 0.877 1.00 0.00 C ATOM 292 OG SER A 21 17.232 2.778 1.489 1.00 0.00 O ATOM 0 H SER A 21 16.514 0.023 0.611 1.00 0.00 H new ATOM 0 HA SER A 21 19.438 0.328 0.896 1.00 0.00 H new ATOM 0 HB2 SER A 21 19.276 2.650 1.251 1.00 0.00 H new ATOM 0 HB3 SER A 21 18.338 2.352 -0.198 1.00 0.00 H new ATOM 0 HG SER A 21 17.380 3.743 1.577 1.00 0.00 H new ATOM 298 N LYS A 22 16.888 0.483 2.984 1.00 0.00 N ATOM 299 CA LYS A 22 16.479 0.237 4.357 1.00 0.00 C ATOM 300 C LYS A 22 15.083 -0.389 4.365 1.00 0.00 C ATOM 301 O LYS A 22 14.372 -0.341 3.362 1.00 0.00 O ATOM 302 CB LYS A 22 16.583 1.519 5.185 1.00 0.00 C ATOM 303 CG LYS A 22 15.295 2.339 5.090 1.00 0.00 C ATOM 304 CD LYS A 22 15.321 3.517 6.067 1.00 0.00 C ATOM 305 CE LYS A 22 15.920 4.761 5.409 1.00 0.00 C ATOM 306 NZ LYS A 22 17.152 4.413 4.666 1.00 0.00 N ATOM 0 H LYS A 22 16.128 0.731 2.351 1.00 0.00 H new ATOM 0 HA LYS A 22 17.151 -0.477 4.832 1.00 0.00 H new ATOM 0 HB2 LYS A 22 16.783 1.268 6.227 1.00 0.00 H new ATOM 0 HB3 LYS A 22 17.425 2.116 4.834 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.169 2.709 4.072 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.437 1.702 5.306 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.309 3.733 6.408 1.00 0.00 H new ATOM 0 HD3 LYS A 22 15.905 3.251 6.948 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.193 5.206 4.730 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.146 5.509 6.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.601 5.282 4.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.811 3.917 5.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.911 3.796 3.864 1.00 0.00 H new ATOM 319 N THR A 23 14.733 -0.961 5.507 1.00 0.00 N ATOM 320 CA THR A 23 13.434 -1.596 5.658 1.00 0.00 C ATOM 321 C THR A 23 12.321 -0.648 5.206 1.00 0.00 C ATOM 322 O THR A 23 12.481 0.570 5.255 1.00 0.00 O ATOM 323 CB THR A 23 13.295 -2.046 7.114 1.00 0.00 C ATOM 324 OG1 THR A 23 14.323 -3.019 7.276 1.00 0.00 O ATOM 325 CG2 THR A 23 12.002 -2.825 7.365 1.00 0.00 C ATOM 0 H THR A 23 15.325 -0.998 6.336 1.00 0.00 H new ATOM 0 HA THR A 23 13.347 -2.476 5.021 1.00 0.00 H new ATOM 0 HB THR A 23 13.327 -1.174 7.768 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.306 -3.363 8.194 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.953 -3.121 8.413 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.145 -2.195 7.125 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.985 -3.715 6.736 1.00 0.00 H new ATOM 333 N HIS A 24 11.219 -1.244 4.776 1.00 0.00 N ATOM 334 CA HIS A 24 10.080 -0.468 4.315 1.00 0.00 C ATOM 335 C HIS A 24 8.795 -1.274 4.516 1.00 0.00 C ATOM 336 O HIS A 24 8.831 -2.502 4.573 1.00 0.00 O ATOM 337 CB HIS A 24 10.279 -0.020 2.865 1.00 0.00 C ATOM 338 CG HIS A 24 10.468 -1.159 1.891 1.00 0.00 C ATOM 339 ND1 HIS A 24 11.551 -2.019 1.944 1.00 0.00 N ATOM 340 CD2 HIS A 24 9.701 -1.569 0.841 1.00 0.00 C ATOM 341 CE1 HIS A 24 11.432 -2.902 0.965 1.00 0.00 C ATOM 342 NE2 HIS A 24 10.285 -2.622 0.281 1.00 0.00 N ATOM 0 H HIS A 24 11.090 -2.255 4.737 1.00 0.00 H new ATOM 0 HA HIS A 24 9.992 0.443 4.907 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.416 0.570 2.556 1.00 0.00 H new ATOM 0 HB3 HIS A 24 11.148 0.636 2.814 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.776 -1.115 0.519 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.122 -3.704 0.746 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.934 -3.136 -0.527 1.00 0.00 H new ATOM 351 N SER A 25 7.690 -0.550 4.617 1.00 0.00 N ATOM 352 CA SER A 25 6.397 -1.182 4.811 1.00 0.00 C ATOM 353 C SER A 25 5.302 -0.352 4.137 1.00 0.00 C ATOM 354 O SER A 25 5.300 0.875 4.234 1.00 0.00 O ATOM 355 CB SER A 25 6.087 -1.360 6.299 1.00 0.00 C ATOM 356 OG SER A 25 5.694 -0.136 6.912 1.00 0.00 O ATOM 0 H SER A 25 7.664 0.468 4.568 1.00 0.00 H new ATOM 0 HA SER A 25 6.429 -2.171 4.354 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.293 -2.097 6.418 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.966 -1.754 6.808 1.00 0.00 H new ATOM 0 HG SER A 25 5.503 -0.292 7.861 1.00 0.00 H new ATOM 362 N ALA A 26 4.398 -1.053 3.469 1.00 0.00 N ATOM 363 CA ALA A 26 3.302 -0.396 2.779 1.00 0.00 C ATOM 364 C ALA A 26 1.983 -0.759 3.465 1.00 0.00 C ATOM 365 O ALA A 26 1.602 -1.928 3.507 1.00 0.00 O ATOM 366 CB ALA A 26 3.318 -0.790 1.301 1.00 0.00 C ATOM 0 H ALA A 26 4.402 -2.070 3.391 1.00 0.00 H new ATOM 0 HA ALA A 26 3.413 0.687 2.828 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.495 -0.296 0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.263 -0.484 0.853 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.207 -1.871 1.211 1.00 0.00 H new ATOM 372 N THR A 27 1.322 0.265 3.985 1.00 0.00 N ATOM 373 CA THR A 27 0.054 0.068 4.667 1.00 0.00 C ATOM 374 C THR A 27 -1.074 0.773 3.910 1.00 0.00 C ATOM 375 O THR A 27 -0.939 1.934 3.527 1.00 0.00 O ATOM 376 CB THR A 27 0.213 0.553 6.109 1.00 0.00 C ATOM 377 OG1 THR A 27 1.489 0.057 6.504 1.00 0.00 O ATOM 378 CG2 THR A 27 -0.765 -0.130 7.067 1.00 0.00 C ATOM 0 H THR A 27 1.641 1.233 3.948 1.00 0.00 H new ATOM 0 HA THR A 27 -0.222 -0.986 4.692 1.00 0.00 H new ATOM 0 HB THR A 27 0.065 1.632 6.147 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.674 0.328 7.428 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.610 0.250 8.077 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.788 0.079 6.753 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.595 -1.207 7.054 1.00 0.00 H new ATOM 386 N VAL A 28 -2.161 0.040 3.716 1.00 0.00 N ATOM 387 CA VAL A 28 -3.311 0.580 3.011 1.00 0.00 C ATOM 388 C VAL A 28 -4.590 0.185 3.753 1.00 0.00 C ATOM 389 O VAL A 28 -4.823 -0.995 4.009 1.00 0.00 O ATOM 390 CB VAL A 28 -3.297 0.115 1.554 1.00 0.00 C ATOM 391 CG1 VAL A 28 -3.265 -1.412 1.466 1.00 0.00 C ATOM 392 CG2 VAL A 28 -4.492 0.683 0.786 1.00 0.00 C ATOM 0 H VAL A 28 -2.269 -0.923 4.035 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.270 1.669 2.991 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.388 0.497 1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.256 -1.716 0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.369 -1.786 1.961 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.148 -1.823 1.955 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.458 0.337 -0.247 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.418 0.345 1.252 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.453 1.772 0.805 1.00 0.00 H new ATOM 402 N VAL A 29 -5.384 1.195 4.077 1.00 0.00 N ATOM 403 CA VAL A 29 -6.632 0.968 4.784 1.00 0.00 C ATOM 404 C VAL A 29 -7.805 1.315 3.865 1.00 0.00 C ATOM 405 O VAL A 29 -7.771 2.325 3.164 1.00 0.00 O ATOM 406 CB VAL A 29 -6.644 1.760 6.093 1.00 0.00 C ATOM 407 CG1 VAL A 29 -7.962 1.559 6.844 1.00 0.00 C ATOM 408 CG2 VAL A 29 -5.449 1.385 6.972 1.00 0.00 C ATOM 0 H VAL A 29 -5.187 2.173 3.863 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.731 -0.083 5.055 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.558 2.818 5.845 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.944 2.133 7.771 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.790 1.899 6.223 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.092 0.502 7.075 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.482 1.962 7.896 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.490 0.321 7.207 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.523 1.604 6.440 1.00 0.00 H new ATOM 418 N ASN A 30 -8.815 0.458 3.897 1.00 0.00 N ATOM 419 CA ASN A 30 -9.996 0.662 3.075 1.00 0.00 C ATOM 420 C ASN A 30 -11.097 1.302 3.922 1.00 0.00 C ATOM 421 O ASN A 30 -11.706 0.638 4.760 1.00 0.00 O ATOM 422 CB ASN A 30 -10.527 -0.668 2.535 1.00 0.00 C ATOM 423 CG ASN A 30 -11.460 -0.442 1.344 1.00 0.00 C ATOM 424 OD1 ASN A 30 -11.470 0.606 0.720 1.00 0.00 O ATOM 425 ND2 ASN A 30 -12.242 -1.482 1.065 1.00 0.00 N ATOM 0 H ASN A 30 -8.840 -0.379 4.479 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.719 1.306 2.240 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.693 -1.301 2.233 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.060 -1.198 3.324 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.901 -1.431 0.288 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.183 -2.330 1.628 1.00 0.00 H new ATOM 432 N ASN A 31 -11.320 2.584 3.674 1.00 0.00 N ATOM 433 CA ASN A 31 -12.338 3.322 4.404 1.00 0.00 C ATOM 434 C ASN A 31 -13.659 3.255 3.635 1.00 0.00 C ATOM 435 O ASN A 31 -14.014 4.193 2.922 1.00 0.00 O ATOM 436 CB ASN A 31 -11.951 4.794 4.552 1.00 0.00 C ATOM 437 CG ASN A 31 -12.620 5.416 5.779 1.00 0.00 C ATOM 438 OD1 ASN A 31 -13.356 4.774 6.509 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.324 6.699 5.965 1.00 0.00 N ATOM 0 H ASN A 31 -10.813 3.131 2.978 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.436 2.874 5.393 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.868 4.882 4.640 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.244 5.342 3.657 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.721 7.204 6.757 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.700 7.178 5.316 1.00 0.00 H new ATOM 446 N ASN A 32 -14.351 2.138 3.806 1.00 0.00 N ATOM 447 CA ASN A 32 -15.625 1.937 3.137 1.00 0.00 C ATOM 448 C ASN A 32 -16.382 0.799 3.823 1.00 0.00 C ATOM 449 O ASN A 32 -17.488 0.997 4.325 1.00 0.00 O ATOM 450 CB ASN A 32 -15.422 1.554 1.670 1.00 0.00 C ATOM 451 CG ASN A 32 -16.657 0.842 1.113 1.00 0.00 C ATOM 452 OD1 ASN A 32 -16.569 -0.139 0.394 1.00 0.00 O ATOM 453 ND2 ASN A 32 -17.810 1.390 1.486 1.00 0.00 N ATOM 0 H ASN A 32 -14.053 1.363 4.398 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.186 2.870 3.191 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.217 2.449 1.082 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.551 0.905 1.577 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -18.692 0.988 1.168 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.812 2.212 2.090 1.00 0.00 H new ATOM 460 N THR A 33 -15.757 -0.370 3.823 1.00 0.00 N ATOM 461 CA THR A 33 -16.358 -1.540 4.439 1.00 0.00 C ATOM 462 C THR A 33 -15.606 -1.916 5.717 1.00 0.00 C ATOM 463 O THR A 33 -16.095 -2.710 6.519 1.00 0.00 O ATOM 464 CB THR A 33 -16.384 -2.661 3.398 1.00 0.00 C ATOM 465 OG1 THR A 33 -15.015 -3.025 3.245 1.00 0.00 O ATOM 466 CG2 THR A 33 -16.795 -2.163 2.011 1.00 0.00 C ATOM 0 H THR A 33 -14.840 -0.531 3.406 1.00 0.00 H new ATOM 0 HA THR A 33 -17.384 -1.340 4.750 1.00 0.00 H new ATOM 0 HB THR A 33 -17.073 -3.441 3.722 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.940 -3.748 2.588 1.00 0.00 H new ATOM 0 HG21 THR A 33 -16.797 -2.998 1.310 1.00 0.00 H new ATOM 0 HG22 THR A 33 -17.794 -1.729 2.061 1.00 0.00 H new ATOM 0 HG23 THR A 33 -16.087 -1.407 1.672 1.00 0.00 H new ATOM 474 N GLY A 34 -14.428 -1.328 5.867 1.00 0.00 N ATOM 475 CA GLY A 34 -13.604 -1.591 7.034 1.00 0.00 C ATOM 476 C GLY A 34 -12.529 -2.634 6.722 1.00 0.00 C ATOM 477 O GLY A 34 -12.480 -3.688 7.354 1.00 0.00 O ATOM 0 H GLY A 34 -14.025 -0.670 5.200 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.133 -0.666 7.367 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.230 -1.943 7.854 1.00 0.00 H new ATOM 481 N ARG A 35 -11.694 -2.303 5.748 1.00 0.00 N ATOM 482 CA ARG A 35 -10.623 -3.198 5.344 1.00 0.00 C ATOM 483 C ARG A 35 -9.262 -2.547 5.598 1.00 0.00 C ATOM 484 O ARG A 35 -9.149 -1.322 5.608 1.00 0.00 O ATOM 485 CB ARG A 35 -10.738 -3.561 3.862 1.00 0.00 C ATOM 486 CG ARG A 35 -10.950 -5.066 3.681 1.00 0.00 C ATOM 487 CD ARG A 35 -9.640 -5.763 3.311 1.00 0.00 C ATOM 488 NE ARG A 35 -9.028 -6.365 4.516 1.00 0.00 N ATOM 489 CZ ARG A 35 -9.620 -7.315 5.271 1.00 0.00 C ATOM 490 NH1 ARG A 35 -10.846 -7.780 4.951 1.00 0.00 N ATOM 491 NH2 ARG A 35 -8.982 -7.782 6.328 1.00 0.00 N ATOM 0 H ARG A 35 -11.738 -1.427 5.227 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.711 -4.108 5.937 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.569 -3.017 3.414 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.834 -3.252 3.337 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -11.347 -5.494 4.601 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.692 -5.241 2.902 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.828 -6.535 2.564 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.951 -5.047 2.863 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.101 -6.042 4.794 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.333 -7.414 4.133 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.286 -8.498 5.527 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.056 -7.425 6.564 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.415 -8.500 6.909 1.00 0.00 H new ATOM 504 N GLN A 36 -8.264 -3.394 5.798 1.00 0.00 N ATOM 505 CA GLN A 36 -6.916 -2.916 6.052 1.00 0.00 C ATOM 506 C GLN A 36 -5.892 -3.991 5.679 1.00 0.00 C ATOM 507 O GLN A 36 -6.153 -5.183 5.837 1.00 0.00 O ATOM 508 CB GLN A 36 -6.752 -2.486 7.511 1.00 0.00 C ATOM 509 CG GLN A 36 -6.358 -3.673 8.392 1.00 0.00 C ATOM 510 CD GLN A 36 -5.910 -3.204 9.777 1.00 0.00 C ATOM 511 OE1 GLN A 36 -6.102 -2.064 10.167 1.00 0.00 O ATOM 512 NE2 GLN A 36 -5.303 -4.143 10.497 1.00 0.00 N ATOM 0 H GLN A 36 -8.362 -4.409 5.789 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.739 -2.040 5.427 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -5.991 -1.708 7.581 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.685 -2.053 7.873 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -7.204 -4.353 8.491 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.553 -4.232 7.916 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.174 -5.078 10.111 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.966 -3.928 11.436 1.00 0.00 H new ATOM 521 N GLY A 37 -4.750 -3.531 5.191 1.00 0.00 N ATOM 522 CA GLY A 37 -3.686 -4.438 4.795 1.00 0.00 C ATOM 523 C GLY A 37 -2.312 -3.835 5.092 1.00 0.00 C ATOM 524 O GLY A 37 -2.212 -2.680 5.503 1.00 0.00 O ATOM 0 H GLY A 37 -4.538 -2.542 5.061 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.794 -5.384 5.325 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.768 -4.658 3.731 1.00 0.00 H new ATOM 528 N LYS A 38 -1.286 -4.645 4.873 1.00 0.00 N ATOM 529 CA LYS A 38 0.078 -4.206 5.113 1.00 0.00 C ATOM 530 C LYS A 38 1.047 -5.317 4.702 1.00 0.00 C ATOM 531 O LYS A 38 0.810 -6.489 4.989 1.00 0.00 O ATOM 532 CB LYS A 38 0.247 -3.748 6.563 1.00 0.00 C ATOM 533 CG LYS A 38 0.601 -4.927 7.472 1.00 0.00 C ATOM 534 CD LYS A 38 2.105 -5.206 7.446 1.00 0.00 C ATOM 535 CE LYS A 38 2.577 -5.791 8.779 1.00 0.00 C ATOM 536 NZ LYS A 38 1.513 -6.621 9.387 1.00 0.00 N ATOM 0 H LYS A 38 -1.372 -5.602 4.532 1.00 0.00 H new ATOM 0 HA LYS A 38 0.311 -3.336 4.499 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.030 -2.992 6.620 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.674 -3.280 6.910 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.285 -4.712 8.493 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.057 -5.815 7.150 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.336 -5.900 6.638 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.646 -4.283 7.238 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.471 -6.394 8.622 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.851 -4.985 9.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.944 -7.357 9.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.896 -6.021 9.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.950 -7.068 8.636 1.00 0.00 H new ATOM 549 N ASP A 39 2.117 -4.909 4.036 1.00 0.00 N ATOM 550 CA ASP A 39 3.122 -5.855 3.583 1.00 0.00 C ATOM 551 C ASP A 39 4.509 -5.358 3.996 1.00 0.00 C ATOM 552 O ASP A 39 5.231 -4.779 3.187 1.00 0.00 O ATOM 553 CB ASP A 39 3.104 -5.991 2.059 1.00 0.00 C ATOM 554 CG ASP A 39 1.888 -6.726 1.490 1.00 0.00 C ATOM 555 OD1 ASP A 39 0.735 -6.377 1.784 1.00 0.00 O ATOM 556 OD2 ASP A 39 2.166 -7.709 0.702 1.00 0.00 O ATOM 0 H ASP A 39 2.310 -3.936 3.799 1.00 0.00 H new ATOM 0 HA ASP A 39 2.901 -6.822 4.035 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.146 -4.994 1.620 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.006 -6.516 1.745 1.00 0.00 H new ATOM 562 N THR A 40 4.838 -5.602 5.256 1.00 0.00 N ATOM 563 CA THR A 40 6.125 -5.185 5.787 1.00 0.00 C ATOM 564 C THR A 40 7.232 -6.120 5.297 1.00 0.00 C ATOM 565 O THR A 40 7.074 -7.340 5.319 1.00 0.00 O ATOM 566 CB THR A 40 6.011 -5.125 7.312 1.00 0.00 C ATOM 567 OG1 THR A 40 4.965 -4.186 7.545 1.00 0.00 O ATOM 568 CG2 THR A 40 7.237 -4.487 7.966 1.00 0.00 C ATOM 0 H THR A 40 4.236 -6.083 5.924 1.00 0.00 H new ATOM 0 HA THR A 40 6.398 -4.193 5.428 1.00 0.00 H new ATOM 0 HB THR A 40 5.873 -6.132 7.705 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.823 -4.087 8.510 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.104 -4.469 9.048 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.125 -5.068 7.719 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.357 -3.468 7.598 1.00 0.00 H new ATOM 576 N GLN A 41 8.328 -5.513 4.867 1.00 0.00 N ATOM 577 CA GLN A 41 9.461 -6.277 4.372 1.00 0.00 C ATOM 578 C GLN A 41 10.770 -5.548 4.685 1.00 0.00 C ATOM 579 O GLN A 41 10.755 -4.402 5.131 1.00 0.00 O ATOM 580 CB GLN A 41 9.328 -6.544 2.871 1.00 0.00 C ATOM 581 CG GLN A 41 7.965 -7.155 2.542 1.00 0.00 C ATOM 582 CD GLN A 41 7.827 -8.551 3.153 1.00 0.00 C ATOM 583 OE1 GLN A 41 8.657 -9.004 3.923 1.00 0.00 O ATOM 584 NE2 GLN A 41 6.735 -9.205 2.767 1.00 0.00 N ATOM 0 H GLN A 41 8.456 -4.501 4.851 1.00 0.00 H new ATOM 0 HA GLN A 41 9.474 -7.241 4.880 1.00 0.00 H new ATOM 0 HB2 GLN A 41 9.456 -5.613 2.320 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.121 -7.218 2.546 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.172 -6.509 2.920 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.840 -7.214 1.461 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.080 -8.767 2.119 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.552 -10.145 3.119 1.00 0.00 H new ATOM 593 N ARG A 42 11.870 -6.243 4.438 1.00 0.00 N ATOM 594 CA ARG A 42 13.185 -5.677 4.689 1.00 0.00 C ATOM 595 C ARG A 42 13.690 -4.939 3.447 1.00 0.00 C ATOM 596 O ARG A 42 12.939 -4.732 2.495 1.00 0.00 O ATOM 597 CB ARG A 42 14.190 -6.765 5.072 1.00 0.00 C ATOM 598 CG ARG A 42 14.478 -7.687 3.885 1.00 0.00 C ATOM 599 CD ARG A 42 15.982 -7.909 3.715 1.00 0.00 C ATOM 600 NE ARG A 42 16.583 -8.314 5.006 1.00 0.00 N ATOM 601 CZ ARG A 42 17.740 -9.000 5.120 1.00 0.00 C ATOM 602 NH1 ARG A 42 18.433 -9.363 4.019 1.00 0.00 N ATOM 603 NH2 ARG A 42 18.184 -9.310 6.323 1.00 0.00 N ATOM 0 H ARG A 42 11.878 -7.193 4.067 1.00 0.00 H new ATOM 0 HA ARG A 42 13.092 -4.977 5.520 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.117 -6.305 5.413 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.799 -7.350 5.905 1.00 0.00 H new ATOM 0 HG2 ARG A 42 13.980 -8.645 4.035 1.00 0.00 H new ATOM 0 HG3 ARG A 42 14.066 -7.253 2.974 1.00 0.00 H new ATOM 0 HD2 ARG A 42 16.162 -8.678 2.964 1.00 0.00 H new ATOM 0 HD3 ARG A 42 16.455 -6.995 3.355 1.00 0.00 H new ATOM 0 HE ARG A 42 16.092 -8.059 5.863 1.00 0.00 H new ATOM 0 HH11 ARG A 42 18.083 -9.119 3.093 1.00 0.00 H new ATOM 0 HH12 ARG A 42 19.306 -9.881 4.114 1.00 0.00 H new ATOM 0 HH21 ARG A 42 17.655 -9.032 7.149 1.00 0.00 H new ATOM 0 HH22 ARG A 42 19.056 -9.828 6.427 1.00 0.00 H new ATOM 616 N ALA A 43 14.960 -4.563 3.497 1.00 0.00 N ATOM 617 CA ALA A 43 15.574 -3.853 2.389 1.00 0.00 C ATOM 618 C ALA A 43 15.750 -4.811 1.209 1.00 0.00 C ATOM 619 O ALA A 43 16.304 -5.899 1.366 1.00 0.00 O ATOM 620 CB ALA A 43 16.900 -3.241 2.846 1.00 0.00 C ATOM 0 H ALA A 43 15.580 -4.737 4.288 1.00 0.00 H new ATOM 0 HA ALA A 43 14.935 -3.035 2.057 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.361 -2.708 2.014 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.717 -2.546 3.665 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.569 -4.033 3.185 1.00 0.00 H new ATOM 626 N GLY A 44 15.269 -4.373 0.055 1.00 0.00 N ATOM 627 CA GLY A 44 15.367 -5.179 -1.150 1.00 0.00 C ATOM 628 C GLY A 44 14.165 -6.117 -1.281 1.00 0.00 C ATOM 629 O GLY A 44 14.283 -7.320 -1.050 1.00 0.00 O ATOM 0 H GLY A 44 14.810 -3.471 -0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.423 -4.529 -2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 44 16.287 -5.762 -1.128 1.00 0.00 H new ATOM 633 N VAL A 45 13.035 -5.532 -1.651 1.00 0.00 N ATOM 634 CA VAL A 45 11.813 -6.300 -1.815 1.00 0.00 C ATOM 635 C VAL A 45 10.695 -5.374 -2.297 1.00 0.00 C ATOM 636 O VAL A 45 10.807 -4.153 -2.195 1.00 0.00 O ATOM 637 CB VAL A 45 11.470 -7.022 -0.510 1.00 0.00 C ATOM 638 CG1 VAL A 45 10.666 -6.115 0.424 1.00 0.00 C ATOM 639 CG2 VAL A 45 10.721 -8.327 -0.787 1.00 0.00 C ATOM 0 H VAL A 45 12.940 -4.534 -1.842 1.00 0.00 H new ATOM 0 HA VAL A 45 11.946 -7.072 -2.573 1.00 0.00 H new ATOM 0 HB VAL A 45 12.405 -7.272 -0.009 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.436 -6.653 1.344 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.251 -5.226 0.660 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.738 -5.819 -0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.489 -8.821 0.157 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.795 -8.109 -1.320 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.344 -8.982 -1.396 1.00 0.00 H new ATOM 649 N TRP A 46 9.641 -5.990 -2.812 1.00 0.00 N ATOM 650 CA TRP A 46 8.503 -5.236 -3.311 1.00 0.00 C ATOM 651 C TRP A 46 7.343 -5.428 -2.333 1.00 0.00 C ATOM 652 O TRP A 46 6.802 -6.527 -2.213 1.00 0.00 O ATOM 653 CB TRP A 46 8.154 -5.652 -4.742 1.00 0.00 C ATOM 654 CG TRP A 46 8.837 -4.808 -5.819 1.00 0.00 C ATOM 655 CD1 TRP A 46 9.951 -5.091 -6.508 1.00 0.00 C ATOM 656 CD2 TRP A 46 8.401 -3.521 -6.308 1.00 0.00 C ATOM 657 NE1 TRP A 46 10.264 -4.087 -7.400 1.00 0.00 N ATOM 658 CE2 TRP A 46 9.291 -3.102 -7.275 1.00 0.00 C ATOM 659 CE3 TRP A 46 7.291 -2.739 -5.945 1.00 0.00 C ATOM 660 CZ2 TRP A 46 9.164 -1.886 -7.959 1.00 0.00 C ATOM 661 CZ3 TRP A 46 7.177 -1.527 -6.637 1.00 0.00 C ATOM 662 CH2 TRP A 46 8.065 -1.090 -7.613 1.00 0.00 C ATOM 0 H TRP A 46 9.551 -7.003 -2.895 1.00 0.00 H new ATOM 0 HA TRP A 46 8.739 -4.173 -3.367 1.00 0.00 H new ATOM 0 HB2 TRP A 46 8.431 -6.697 -4.884 1.00 0.00 H new ATOM 0 HB3 TRP A 46 7.074 -5.588 -4.875 1.00 0.00 H new ATOM 0 HD1 TRP A 46 10.531 -5.993 -6.381 1.00 0.00 H new ATOM 0 HE1 TRP A 46 11.062 -4.070 -8.035 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.582 -3.049 -5.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.875 -1.579 -8.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 6.341 -0.887 -6.396 1.00 0.00 H new ATOM 0 HH2 TRP A 46 7.908 -0.140 -8.103 1.00 0.00 H new ATOM 673 N ALA A 47 6.994 -4.343 -1.658 1.00 0.00 N ATOM 674 CA ALA A 47 5.908 -4.379 -0.693 1.00 0.00 C ATOM 675 C ALA A 47 4.602 -3.985 -1.387 1.00 0.00 C ATOM 676 O ALA A 47 4.360 -2.806 -1.639 1.00 0.00 O ATOM 677 CB ALA A 47 6.241 -3.461 0.485 1.00 0.00 C ATOM 0 H ALA A 47 7.444 -3.433 -1.760 1.00 0.00 H new ATOM 0 HA ALA A 47 5.781 -5.386 -0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.426 -3.488 1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.161 -3.800 0.961 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.373 -2.441 0.125 1.00 0.00 H new ATOM 683 N LYS A 48 3.795 -4.996 -1.677 1.00 0.00 N ATOM 684 CA LYS A 48 2.521 -4.771 -2.337 1.00 0.00 C ATOM 685 C LYS A 48 1.384 -5.088 -1.363 1.00 0.00 C ATOM 686 O LYS A 48 1.217 -6.234 -0.951 1.00 0.00 O ATOM 687 CB LYS A 48 2.448 -5.560 -3.645 1.00 0.00 C ATOM 688 CG LYS A 48 3.817 -5.618 -4.327 1.00 0.00 C ATOM 689 CD LYS A 48 3.696 -5.324 -5.824 1.00 0.00 C ATOM 690 CE LYS A 48 3.851 -6.603 -6.649 1.00 0.00 C ATOM 691 NZ LYS A 48 2.578 -6.941 -7.324 1.00 0.00 N ATOM 0 H LYS A 48 4.000 -5.973 -1.467 1.00 0.00 H new ATOM 0 HA LYS A 48 2.418 -3.723 -2.618 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.094 -6.571 -3.445 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.724 -5.096 -4.314 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.489 -4.895 -3.864 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.259 -6.604 -4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.728 -4.868 -6.032 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.458 -4.602 -6.119 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.639 -6.471 -7.391 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.156 -7.425 -6.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.700 -7.812 -7.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.835 -7.087 -6.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.303 -6.162 -7.956 1.00 0.00 H new ATOM 704 N ALA A 49 0.632 -4.051 -1.024 1.00 0.00 N ATOM 705 CA ALA A 49 -0.484 -4.204 -0.107 1.00 0.00 C ATOM 706 C ALA A 49 -1.797 -4.049 -0.877 1.00 0.00 C ATOM 707 O ALA A 49 -1.871 -3.284 -1.836 1.00 0.00 O ATOM 708 CB ALA A 49 -0.353 -3.190 1.032 1.00 0.00 C ATOM 0 H ALA A 49 0.774 -3.101 -1.368 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.479 -5.198 0.340 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.191 -3.305 1.720 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.581 -3.362 1.566 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.356 -2.180 0.622 1.00 0.00 H new ATOM 714 N THR A 50 -2.801 -4.788 -0.427 1.00 0.00 N ATOM 715 CA THR A 50 -4.107 -4.743 -1.062 1.00 0.00 C ATOM 716 C THR A 50 -5.214 -4.884 -0.016 1.00 0.00 C ATOM 717 O THR A 50 -5.029 -5.550 1.002 1.00 0.00 O ATOM 718 CB THR A 50 -4.147 -5.828 -2.139 1.00 0.00 C ATOM 719 OG1 THR A 50 -4.058 -5.106 -3.364 1.00 0.00 O ATOM 720 CG2 THR A 50 -5.506 -6.527 -2.216 1.00 0.00 C ATOM 0 H THR A 50 -2.736 -5.421 0.370 1.00 0.00 H new ATOM 0 HA THR A 50 -4.279 -3.780 -1.544 1.00 0.00 H new ATOM 0 HB THR A 50 -3.370 -6.566 -1.939 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.075 -5.734 -4.116 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.480 -7.288 -2.996 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.728 -6.997 -1.258 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.279 -5.795 -2.449 1.00 0.00 H new ATOM 728 N VAL A 51 -6.340 -4.247 -0.302 1.00 0.00 N ATOM 729 CA VAL A 51 -7.476 -4.293 0.602 1.00 0.00 C ATOM 730 C VAL A 51 -8.696 -3.678 -0.087 1.00 0.00 C ATOM 731 O VAL A 51 -8.561 -2.751 -0.885 1.00 0.00 O ATOM 732 CB VAL A 51 -7.124 -3.604 1.921 1.00 0.00 C ATOM 733 CG1 VAL A 51 -6.618 -4.616 2.951 1.00 0.00 C ATOM 734 CG2 VAL A 51 -6.101 -2.488 1.701 1.00 0.00 C ATOM 0 H VAL A 51 -6.490 -3.696 -1.147 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.727 -5.325 0.847 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.034 -3.152 2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.375 -4.099 3.880 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.392 -5.359 3.141 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.726 -5.111 2.567 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.868 -2.015 2.655 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.191 -2.908 1.273 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.514 -1.745 1.018 1.00 0.00 H new ATOM 744 N GLY A 52 -9.859 -4.218 0.245 1.00 0.00 N ATOM 745 CA GLY A 52 -11.101 -3.734 -0.332 1.00 0.00 C ATOM 746 C GLY A 52 -11.352 -4.365 -1.703 1.00 0.00 C ATOM 747 O GLY A 52 -10.585 -5.219 -2.147 1.00 0.00 O ATOM 0 H GLY A 52 -9.967 -4.987 0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.931 -3.965 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.063 -2.649 -0.429 1.00 0.00 H new ATOM 751 N ARG A 53 -12.428 -3.921 -2.336 1.00 0.00 N ATOM 752 CA ARG A 53 -12.789 -4.432 -3.647 1.00 0.00 C ATOM 753 C ARG A 53 -14.311 -4.479 -3.798 1.00 0.00 C ATOM 754 O ARG A 53 -14.969 -5.345 -3.223 1.00 0.00 O ATOM 755 CB ARG A 53 -12.218 -5.834 -3.868 1.00 0.00 C ATOM 756 CG ARG A 53 -13.004 -6.583 -4.947 1.00 0.00 C ATOM 757 CD ARG A 53 -12.402 -7.965 -5.204 1.00 0.00 C ATOM 758 NE ARG A 53 -12.276 -8.200 -6.660 1.00 0.00 N ATOM 759 CZ ARG A 53 -12.095 -9.417 -7.217 1.00 0.00 C ATOM 760 NH1 ARG A 53 -12.016 -10.520 -6.444 1.00 0.00 N ATOM 761 NH2 ARG A 53 -11.996 -9.510 -8.530 1.00 0.00 N ATOM 0 H ARG A 53 -13.061 -3.213 -1.965 1.00 0.00 H new ATOM 0 HA ARG A 53 -12.367 -3.758 -4.393 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.170 -5.762 -4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -12.250 -6.395 -2.934 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -14.044 -6.687 -4.638 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.003 -6.004 -5.871 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -11.423 -8.038 -4.730 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.032 -8.734 -4.756 1.00 0.00 H new ATOM 0 HE ARG A 53 -12.329 -7.393 -7.281 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -12.093 -10.439 -5.430 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -11.879 -11.435 -6.873 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -12.056 -8.671 -9.107 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -11.859 -10.421 -8.968 1.00 0.00 H new ATOM 774 N ASN A 54 -14.826 -3.537 -4.574 1.00 0.00 N ATOM 775 CA ASN A 54 -16.258 -3.460 -4.807 1.00 0.00 C ATOM 776 C ASN A 54 -16.536 -2.439 -5.912 1.00 0.00 C ATOM 777 O ASN A 54 -16.877 -2.810 -7.034 1.00 0.00 O ATOM 778 CB ASN A 54 -16.998 -3.006 -3.547 1.00 0.00 C ATOM 779 CG ASN A 54 -17.619 -4.198 -2.817 1.00 0.00 C ATOM 780 OD1 ASN A 54 -18.289 -5.029 -3.610 1.00 0.00 O flip ATOM 781 ND2 ASN A 54 -17.498 -4.354 -1.613 1.00 0.00 N flip ATOM 0 H ASN A 54 -14.277 -2.821 -5.049 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.607 -4.453 -5.092 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -16.307 -2.487 -2.882 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.778 -2.293 -3.816 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -16.970 -3.678 -1.062 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -17.925 -5.161 -1.158 1.00 0.00 H new ATOM 788 N LEU A 55 -16.381 -1.172 -5.556 1.00 0.00 N ATOM 789 CA LEU A 55 -16.612 -0.094 -6.503 1.00 0.00 C ATOM 790 C LEU A 55 -16.857 1.208 -5.738 1.00 0.00 C ATOM 791 O LEU A 55 -17.574 1.219 -4.739 1.00 0.00 O ATOM 792 CB LEU A 55 -17.740 -0.462 -7.469 1.00 0.00 C ATOM 793 CG LEU A 55 -18.460 0.711 -8.137 1.00 0.00 C ATOM 794 CD1 LEU A 55 -17.858 1.014 -9.510 1.00 0.00 C ATOM 795 CD2 LEU A 55 -19.967 0.456 -8.215 1.00 0.00 C ATOM 0 H LEU A 55 -16.098 -0.868 -4.624 1.00 0.00 H new ATOM 0 HA LEU A 55 -15.730 0.063 -7.124 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -17.329 -1.102 -8.249 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.477 -1.054 -6.927 1.00 0.00 H new ATOM 0 HG LEU A 55 -18.315 1.597 -7.520 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -18.388 1.852 -9.963 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -16.804 1.270 -9.397 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -17.952 0.137 -10.150 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -20.455 1.305 -8.694 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -20.154 -0.446 -8.798 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -20.367 0.328 -7.209 1.00 0.00 H new ATOM 807 N THR A 56 -16.247 2.273 -6.236 1.00 0.00 N ATOM 808 CA THR A 56 -16.390 3.577 -5.612 1.00 0.00 C ATOM 809 C THR A 56 -16.197 3.468 -4.098 1.00 0.00 C ATOM 810 O THR A 56 -17.118 3.089 -3.377 1.00 0.00 O ATOM 811 CB THR A 56 -17.753 4.146 -6.011 1.00 0.00 C ATOM 812 OG1 THR A 56 -18.660 3.072 -5.775 1.00 0.00 O ATOM 813 CG2 THR A 56 -17.863 4.402 -7.515 1.00 0.00 C ATOM 0 H THR A 56 -15.652 2.260 -7.065 1.00 0.00 H new ATOM 0 HA THR A 56 -15.620 4.267 -5.958 1.00 0.00 H new ATOM 0 HB THR A 56 -17.930 5.076 -5.470 1.00 0.00 H new ATOM 0 HG1 THR A 56 -18.412 2.610 -4.947 1.00 0.00 H new ATOM 0 HG21 THR A 56 -18.849 4.805 -7.744 1.00 0.00 H new ATOM 0 HG22 THR A 56 -17.099 5.117 -7.819 1.00 0.00 H new ATOM 0 HG23 THR A 56 -17.719 3.466 -8.055 1.00 0.00 H new ATOM 821 N GLU A 57 -14.993 3.807 -3.662 1.00 0.00 N ATOM 822 CA GLU A 57 -14.667 3.752 -2.247 1.00 0.00 C ATOM 823 C GLU A 57 -13.360 4.500 -1.973 1.00 0.00 C ATOM 824 O GLU A 57 -12.547 4.686 -2.877 1.00 0.00 O ATOM 825 CB GLU A 57 -14.582 2.304 -1.760 1.00 0.00 C ATOM 826 CG GLU A 57 -13.595 1.498 -2.608 1.00 0.00 C ATOM 827 CD GLU A 57 -14.228 1.081 -3.937 1.00 0.00 C ATOM 828 OE1 GLU A 57 -15.204 0.316 -3.947 1.00 0.00 O ATOM 829 OE2 GLU A 57 -13.670 1.583 -4.987 1.00 0.00 O ATOM 0 H GLU A 57 -14.231 4.121 -4.263 1.00 0.00 H new ATOM 0 HA GLU A 57 -15.466 4.242 -1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -14.270 2.285 -0.716 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -15.568 1.842 -1.806 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.702 2.093 -2.797 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -13.277 0.612 -2.059 1.00 0.00 H new ATOM 837 N LYS A 58 -13.200 4.908 -0.723 1.00 0.00 N ATOM 838 CA LYS A 58 -12.006 5.632 -0.320 1.00 0.00 C ATOM 839 C LYS A 58 -10.954 4.637 0.175 1.00 0.00 C ATOM 840 O LYS A 58 -11.236 3.447 0.311 1.00 0.00 O ATOM 841 CB LYS A 58 -12.357 6.715 0.703 1.00 0.00 C ATOM 842 CG LYS A 58 -13.240 7.796 0.076 1.00 0.00 C ATOM 843 CD LYS A 58 -12.435 8.671 -0.887 1.00 0.00 C ATOM 844 CE LYS A 58 -13.194 8.885 -2.198 1.00 0.00 C ATOM 845 NZ LYS A 58 -12.470 9.842 -3.066 1.00 0.00 N ATOM 0 H LYS A 58 -13.877 4.751 0.024 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.573 6.157 -1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.873 6.265 1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.443 7.166 1.089 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -14.069 7.330 -0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -13.674 8.416 0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -12.227 9.634 -0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.473 8.202 -1.092 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -13.313 7.933 -2.716 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -14.195 9.261 -1.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -12.999 9.976 -3.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.379 10.755 -2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.524 9.468 -3.281 1.00 0.00 H new ATOM 858 N ALA A 59 -9.764 5.161 0.430 1.00 0.00 N ATOM 859 CA ALA A 59 -8.669 4.333 0.906 1.00 0.00 C ATOM 860 C ALA A 59 -7.553 5.232 1.443 1.00 0.00 C ATOM 861 O ALA A 59 -7.382 6.359 0.981 1.00 0.00 O ATOM 862 CB ALA A 59 -8.190 3.421 -0.225 1.00 0.00 C ATOM 0 H ALA A 59 -9.534 6.148 0.316 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.999 3.692 1.724 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.369 2.800 0.132 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -9.012 2.784 -0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -7.848 4.029 -1.062 1.00 0.00 H new ATOM 868 N SER A 60 -6.822 4.699 2.411 1.00 0.00 N ATOM 869 CA SER A 60 -5.728 5.438 3.016 1.00 0.00 C ATOM 870 C SER A 60 -4.405 4.709 2.772 1.00 0.00 C ATOM 871 O SER A 60 -4.219 3.583 3.231 1.00 0.00 O ATOM 872 CB SER A 60 -5.957 5.633 4.516 1.00 0.00 C ATOM 873 OG SER A 60 -7.091 4.906 4.981 1.00 0.00 O ATOM 0 H SER A 60 -6.966 3.764 2.791 1.00 0.00 H new ATOM 0 HA SER A 60 -5.684 6.423 2.552 1.00 0.00 H new ATOM 0 HB2 SER A 60 -5.071 5.311 5.063 1.00 0.00 H new ATOM 0 HB3 SER A 60 -6.095 6.693 4.727 1.00 0.00 H new ATOM 0 HG SER A 60 -7.203 5.055 5.943 1.00 0.00 H new ATOM 879 N PHE A 61 -3.521 5.380 2.048 1.00 0.00 N ATOM 880 CA PHE A 61 -2.221 4.810 1.737 1.00 0.00 C ATOM 881 C PHE A 61 -1.129 5.422 2.616 1.00 0.00 C ATOM 882 O PHE A 61 -0.979 6.637 2.721 1.00 0.00 O ATOM 883 CB PHE A 61 -1.926 5.141 0.273 1.00 0.00 C ATOM 884 CG PHE A 61 -3.070 4.803 -0.685 1.00 0.00 C ATOM 885 CD1 PHE A 61 -3.208 3.535 -1.159 1.00 0.00 C ATOM 886 CD2 PHE A 61 -3.950 5.769 -1.062 1.00 0.00 C ATOM 887 CE1 PHE A 61 -4.269 3.221 -2.048 1.00 0.00 C ATOM 888 CE2 PHE A 61 -5.012 5.454 -1.951 1.00 0.00 C ATOM 889 CZ PHE A 61 -5.149 4.187 -2.425 1.00 0.00 C ATOM 0 H PHE A 61 -3.680 6.313 1.668 1.00 0.00 H new ATOM 0 HA PHE A 61 -2.234 3.735 1.916 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.699 6.204 0.190 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -1.033 4.599 -0.038 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.510 2.767 -0.859 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.841 6.775 -0.685 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.378 2.215 -2.425 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -5.711 6.221 -2.251 1.00 0.00 H new ATOM 0 HZ PHE A 61 -5.957 3.948 -3.101 1.00 0.00 H new ATOM 899 N TYR A 62 -0.359 4.538 3.255 1.00 0.00 N ATOM 900 CA TYR A 62 0.720 4.957 4.128 1.00 0.00 C ATOM 901 C TYR A 62 1.995 4.209 3.769 1.00 0.00 C ATOM 902 O TYR A 62 1.946 3.174 3.108 1.00 0.00 O ATOM 903 CB TYR A 62 0.329 4.693 5.580 1.00 0.00 C ATOM 904 CG TYR A 62 -1.031 5.238 5.946 1.00 0.00 C ATOM 905 CD1 TYR A 62 -1.303 6.603 5.795 1.00 0.00 C ATOM 906 CD2 TYR A 62 -2.021 4.378 6.437 1.00 0.00 C ATOM 907 CE1 TYR A 62 -2.563 7.108 6.136 1.00 0.00 C ATOM 908 CE2 TYR A 62 -3.281 4.882 6.777 1.00 0.00 C ATOM 909 CZ TYR A 62 -3.553 6.248 6.627 1.00 0.00 C ATOM 910 OH TYR A 62 -4.781 6.739 6.959 1.00 0.00 O ATOM 0 H TYR A 62 -0.470 3.527 3.178 1.00 0.00 H new ATOM 0 HA TYR A 62 0.902 6.024 4.002 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.342 3.618 5.762 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.078 5.136 6.236 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -0.540 7.267 5.415 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.812 3.325 6.553 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.772 8.161 6.020 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -4.044 4.218 7.155 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.349 6.009 7.282 1.00 0.00 H new ATOM 920 N TYR A 63 3.141 4.737 4.206 1.00 0.00 N ATOM 921 CA TYR A 63 4.421 4.118 3.927 1.00 0.00 C ATOM 922 C TYR A 63 5.466 4.627 4.911 1.00 0.00 C ATOM 923 O TYR A 63 5.165 5.540 5.677 1.00 0.00 O ATOM 924 CB TYR A 63 4.833 4.430 2.492 1.00 0.00 C ATOM 925 CG TYR A 63 4.426 5.810 2.034 1.00 0.00 C ATOM 926 CD1 TYR A 63 4.311 6.850 2.964 1.00 0.00 C ATOM 927 CD2 TYR A 63 4.163 6.050 0.680 1.00 0.00 C ATOM 928 CE1 TYR A 63 3.932 8.130 2.540 1.00 0.00 C ATOM 929 CE2 TYR A 63 3.785 7.329 0.256 1.00 0.00 C ATOM 930 CZ TYR A 63 3.669 8.369 1.186 1.00 0.00 C ATOM 931 OH TYR A 63 3.301 9.616 0.772 1.00 0.00 O ATOM 0 H TYR A 63 3.199 5.594 4.755 1.00 0.00 H new ATOM 0 HA TYR A 63 4.339 3.037 4.041 1.00 0.00 H new ATOM 0 HB2 TYR A 63 5.915 4.331 2.404 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.390 3.690 1.826 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.515 6.665 4.008 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.252 5.248 -0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.843 8.932 3.257 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.583 7.514 -0.789 1.00 0.00 H new ATOM 0 HH TYR A 63 3.157 9.610 -0.197 1.00 0.00 H new ATOM 941 N ASN A 64 6.652 4.038 4.873 1.00 0.00 N ATOM 942 CA ASN A 64 7.720 4.448 5.770 1.00 0.00 C ATOM 943 C ASN A 64 8.974 3.624 5.473 1.00 0.00 C ATOM 944 O ASN A 64 8.968 2.777 4.582 1.00 0.00 O ATOM 945 CB ASN A 64 7.333 4.212 7.231 1.00 0.00 C ATOM 946 CG ASN A 64 6.679 5.457 7.833 1.00 0.00 C ATOM 947 OD1 ASN A 64 5.585 5.417 8.371 1.00 0.00 O ATOM 948 ND2 ASN A 64 7.408 6.563 7.713 1.00 0.00 N ATOM 0 H ASN A 64 6.897 3.280 4.236 1.00 0.00 H new ATOM 0 HA ASN A 64 7.903 5.511 5.613 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.646 3.368 7.297 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.219 3.948 7.808 1.00 0.00 H new ATOM 0 HD21 ASN A 64 7.058 7.447 8.083 1.00 0.00 H new ATOM 0 HD22 ASN A 64 8.317 6.527 7.251 1.00 0.00 H new ATOM 955 N PHE A 65 10.020 3.900 6.238 1.00 0.00 N ATOM 956 CA PHE A 65 11.278 3.195 6.069 1.00 0.00 C ATOM 957 C PHE A 65 12.135 3.291 7.333 1.00 0.00 C ATOM 958 O PHE A 65 12.047 4.268 8.074 1.00 0.00 O ATOM 959 CB PHE A 65 12.018 3.871 4.913 1.00 0.00 C ATOM 960 CG PHE A 65 11.117 4.708 4.002 1.00 0.00 C ATOM 961 CD1 PHE A 65 10.477 4.122 2.955 1.00 0.00 C ATOM 962 CD2 PHE A 65 10.956 6.037 4.240 1.00 0.00 C ATOM 963 CE1 PHE A 65 9.641 4.899 2.110 1.00 0.00 C ATOM 964 CE2 PHE A 65 10.120 6.814 3.395 1.00 0.00 C ATOM 965 CZ PHE A 65 9.480 6.228 2.348 1.00 0.00 C ATOM 0 H PHE A 65 10.021 4.603 6.977 1.00 0.00 H new ATOM 0 HA PHE A 65 11.089 2.140 5.870 1.00 0.00 H new ATOM 0 HB2 PHE A 65 12.800 4.511 5.321 1.00 0.00 H new ATOM 0 HB3 PHE A 65 12.512 3.106 4.314 1.00 0.00 H new ATOM 0 HD1 PHE A 65 10.604 3.066 2.766 1.00 0.00 H new ATOM 0 HD2 PHE A 65 11.464 6.502 5.072 1.00 0.00 H new ATOM 0 HE1 PHE A 65 9.133 4.434 1.278 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.993 7.870 3.584 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.844 6.818 1.705 1.00 0.00 H new ATOM 975 N TRP A 66 12.946 2.263 7.539 1.00 0.00 N ATOM 976 CA TRP A 66 13.818 2.219 8.701 1.00 0.00 C ATOM 977 C TRP A 66 14.825 1.087 8.493 1.00 0.00 C ATOM 978 O TRP A 66 15.962 1.170 8.956 1.00 0.00 O ATOM 979 CB TRP A 66 13.007 2.069 9.990 1.00 0.00 C ATOM 980 CG TRP A 66 12.336 0.703 10.147 1.00 0.00 C ATOM 981 CD1 TRP A 66 12.875 -0.431 10.615 1.00 0.00 C ATOM 982 CD2 TRP A 66 10.971 0.372 9.816 1.00 0.00 C ATOM 983 NE1 TRP A 66 11.960 -1.465 10.609 1.00 0.00 N ATOM 984 CE2 TRP A 66 10.766 -0.961 10.108 1.00 0.00 C ATOM 985 CE3 TRP A 66 9.944 1.173 9.287 1.00 0.00 C ATOM 986 CZ2 TRP A 66 9.542 -1.610 9.905 1.00 0.00 C ATOM 987 CZ3 TRP A 66 8.727 0.509 9.090 1.00 0.00 C ATOM 988 CH2 TRP A 66 8.504 -0.833 9.378 1.00 0.00 C ATOM 0 H TRP A 66 13.017 1.455 6.921 1.00 0.00 H new ATOM 0 HA TRP A 66 14.365 3.156 8.809 1.00 0.00 H new ATOM 0 HB2 TRP A 66 13.664 2.240 10.843 1.00 0.00 H new ATOM 0 HB3 TRP A 66 12.241 2.844 10.018 1.00 0.00 H new ATOM 0 HD1 TRP A 66 13.896 -0.524 10.954 1.00 0.00 H new ATOM 0 HE1 TRP A 66 12.129 -2.423 10.916 1.00 0.00 H new ATOM 0 HE3 TRP A 66 10.083 2.218 9.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 9.406 -2.655 10.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 7.904 1.079 8.686 1.00 0.00 H new ATOM 0 HH2 TRP A 66 7.535 -1.273 9.196 1.00 0.00 H new