USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 486 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 26 LYS NZ :NH3+ -106:sc= -1.94! (180deg=-4.18!) USER MOD Set 1.2: A 30 HIS :FLIP no HD1:sc= -6.41! C(o=-9.6!,f=-8.3!) USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.0654 (180deg=0) USER MOD Single : A 2 SER OG : rot 23:sc= 0.791 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0897 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -54:sc= 0.452 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -1.52 X(o=-1.5,f=-1.8!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc=-0.00235 X(o=-0.0024,f=-0.098) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.104) USER MOD Single : A 29 GLN : amide:sc= -2.06 K(o=-2.1,f=-8.6!) USER MOD Single : A 32 LYS NZ :NH3+ -143:sc= -1.02 (180deg=-2.65!) USER MOD Single : A 33 ASN : amide:sc= -1.09 X(o=-1.1,f=-0.82) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 137:sc= -1.42 (180deg=-3.53!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -29:sc= 0.597 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= -1.53! C(o=-1.5!,f=-6.9!) USER MOD Single : A 61 ASN : amide:sc= -0.366 K(o=-0.37,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.439 -4.072 13.817 1.00 0.00 N ATOM 2 CA GLY A 1 19.062 -2.799 14.130 1.00 0.00 C ATOM 3 C GLY A 1 18.063 -1.769 14.618 1.00 0.00 C ATOM 4 O GLY A 1 16.854 -2.000 14.580 1.00 0.00 O ATOM 0 H1 GLY A 1 18.863 -4.819 14.402 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.419 -4.017 14.012 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.588 -4.293 12.812 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.826 -2.950 14.893 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.568 -2.418 13.243 1.00 0.00 H new ATOM 8 N SER A 2 18.567 -0.630 15.080 1.00 0.00 N ATOM 9 CA SER A 2 17.711 0.438 15.584 1.00 0.00 C ATOM 10 C SER A 2 18.157 1.793 15.045 1.00 0.00 C ATOM 11 O SER A 2 19.293 2.214 15.260 1.00 0.00 O ATOM 12 CB SER A 2 17.726 0.454 17.113 1.00 0.00 C ATOM 13 OG SER A 2 18.957 0.955 17.606 1.00 0.00 O ATOM 0 H SER A 2 19.565 -0.422 15.116 1.00 0.00 H new ATOM 0 HA SER A 2 16.694 0.247 15.240 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.906 1.070 17.481 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.562 -0.555 17.492 1.00 0.00 H new ATOM 0 HG SER A 2 19.381 1.513 16.921 1.00 0.00 H new ATOM 19 N SER A 3 17.255 2.470 14.342 1.00 0.00 N ATOM 20 CA SER A 3 17.556 3.776 13.768 1.00 0.00 C ATOM 21 C SER A 3 16.618 4.842 14.324 1.00 0.00 C ATOM 22 O SER A 3 15.636 4.533 14.998 1.00 0.00 O ATOM 23 CB SER A 3 17.442 3.726 12.243 1.00 0.00 C ATOM 24 OG SER A 3 17.953 4.908 11.654 1.00 0.00 O ATOM 0 H SER A 3 16.309 2.136 14.156 1.00 0.00 H new ATOM 0 HA SER A 3 18.579 4.038 14.040 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.987 2.862 11.863 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.398 3.596 11.957 1.00 0.00 H new ATOM 0 HG SER A 3 17.870 4.850 10.679 1.00 0.00 H new ATOM 30 N GLY A 4 16.928 6.104 14.036 1.00 0.00 N ATOM 31 CA GLY A 4 16.104 7.198 14.515 1.00 0.00 C ATOM 32 C GLY A 4 16.442 8.514 13.843 1.00 0.00 C ATOM 33 O GLY A 4 17.457 9.135 14.155 1.00 0.00 O ATOM 0 H GLY A 4 17.735 6.387 13.480 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.054 6.963 14.339 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.231 7.300 15.593 1.00 0.00 H new ATOM 37 N SER A 5 15.589 8.939 12.916 1.00 0.00 N ATOM 38 CA SER A 5 15.805 10.189 12.194 1.00 0.00 C ATOM 39 C SER A 5 15.139 11.356 12.917 1.00 0.00 C ATOM 40 O SER A 5 14.047 11.786 12.548 1.00 0.00 O ATOM 41 CB SER A 5 15.261 10.078 10.769 1.00 0.00 C ATOM 42 OG SER A 5 15.503 11.268 10.037 1.00 0.00 O ATOM 0 H SER A 5 14.743 8.437 12.647 1.00 0.00 H new ATOM 0 HA SER A 5 16.878 10.376 12.152 1.00 0.00 H new ATOM 0 HB2 SER A 5 15.729 9.234 10.262 1.00 0.00 H new ATOM 0 HB3 SER A 5 14.190 9.877 10.800 1.00 0.00 H new ATOM 0 HG SER A 5 15.147 11.172 9.129 1.00 0.00 H new ATOM 48 N SER A 6 15.807 11.863 13.948 1.00 0.00 N ATOM 49 CA SER A 6 15.279 12.979 14.725 1.00 0.00 C ATOM 50 C SER A 6 13.913 12.635 15.310 1.00 0.00 C ATOM 51 O SER A 6 12.999 13.458 15.307 1.00 0.00 O ATOM 52 CB SER A 6 15.173 14.231 13.853 1.00 0.00 C ATOM 53 OG SER A 6 14.844 15.369 14.631 1.00 0.00 O ATOM 0 H SER A 6 16.714 11.520 14.265 1.00 0.00 H new ATOM 0 HA SER A 6 15.968 13.175 15.547 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.119 14.400 13.338 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.414 14.080 13.085 1.00 0.00 H new ATOM 0 HG SER A 6 14.034 15.186 15.151 1.00 0.00 H new ATOM 59 N GLY A 7 13.783 11.411 15.813 1.00 0.00 N ATOM 60 CA GLY A 7 12.526 10.977 16.395 1.00 0.00 C ATOM 61 C GLY A 7 12.216 9.526 16.092 1.00 0.00 C ATOM 62 O GLY A 7 12.415 9.062 14.968 1.00 0.00 O ATOM 0 H GLY A 7 14.526 10.712 15.828 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.561 11.120 17.475 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.719 11.604 16.017 1.00 0.00 H new ATOM 66 N ASP A 8 11.730 8.804 17.095 1.00 0.00 N ATOM 67 CA ASP A 8 11.393 7.394 16.931 1.00 0.00 C ATOM 68 C ASP A 8 9.943 7.231 16.486 1.00 0.00 C ATOM 69 O ASP A 8 9.229 6.354 16.974 1.00 0.00 O ATOM 70 CB ASP A 8 11.626 6.637 18.239 1.00 0.00 C ATOM 71 CG ASP A 8 13.073 6.217 18.415 1.00 0.00 C ATOM 72 OD1 ASP A 8 13.890 7.066 18.829 1.00 0.00 O ATOM 73 OD2 ASP A 8 13.388 5.040 18.137 1.00 0.00 O ATOM 0 H ASP A 8 11.560 9.172 18.031 1.00 0.00 H new ATOM 0 HA ASP A 8 12.040 6.978 16.159 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.329 7.267 19.078 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.989 5.753 18.262 1.00 0.00 H new ATOM 78 N ARG A 9 9.515 8.080 15.558 1.00 0.00 N ATOM 79 CA ARG A 9 8.150 8.031 15.048 1.00 0.00 C ATOM 80 C ARG A 9 8.139 8.000 13.523 1.00 0.00 C ATOM 81 O ARG A 9 9.063 8.493 12.877 1.00 0.00 O ATOM 82 CB ARG A 9 7.351 9.236 15.551 1.00 0.00 C ATOM 83 CG ARG A 9 7.015 9.168 17.032 1.00 0.00 C ATOM 84 CD ARG A 9 6.320 10.435 17.503 1.00 0.00 C ATOM 85 NE ARG A 9 4.871 10.359 17.336 1.00 0.00 N ATOM 86 CZ ARG A 9 4.030 11.283 17.786 1.00 0.00 C ATOM 87 NH1 ARG A 9 4.491 12.349 18.428 1.00 0.00 N ATOM 88 NH2 ARG A 9 2.724 11.144 17.595 1.00 0.00 N ATOM 0 H ARG A 9 10.094 8.810 15.144 1.00 0.00 H new ATOM 0 HA ARG A 9 7.685 7.116 15.415 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.920 10.145 15.357 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.426 9.312 14.980 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.373 8.308 17.222 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.929 9.017 17.607 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.555 10.608 18.553 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.705 11.288 16.945 1.00 0.00 H new ATOM 0 HE ARG A 9 4.484 9.552 16.847 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.494 12.460 18.577 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.842 13.057 18.772 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.365 10.327 17.102 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.079 11.855 17.941 1.00 0.00 H new ATOM 102 N GLN A 10 7.088 7.420 12.955 1.00 0.00 N ATOM 103 CA GLN A 10 6.958 7.325 11.505 1.00 0.00 C ATOM 104 C GLN A 10 5.503 7.109 11.102 1.00 0.00 C ATOM 105 O GLN A 10 4.814 6.255 11.660 1.00 0.00 O ATOM 106 CB GLN A 10 7.824 6.182 10.969 1.00 0.00 C ATOM 107 CG GLN A 10 7.486 4.828 11.570 1.00 0.00 C ATOM 108 CD GLN A 10 8.677 3.891 11.603 1.00 0.00 C ATOM 109 OE1 GLN A 10 8.993 3.237 10.609 1.00 0.00 O ATOM 110 NE2 GLN A 10 9.345 3.821 12.748 1.00 0.00 N ATOM 0 H GLN A 10 6.314 7.008 13.476 1.00 0.00 H new ATOM 0 HA GLN A 10 7.300 8.265 11.072 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.710 6.128 9.886 1.00 0.00 H new ATOM 0 HB3 GLN A 10 8.872 6.407 11.168 1.00 0.00 H new ATOM 0 HG2 GLN A 10 7.111 4.968 12.584 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.683 4.369 10.993 1.00 0.00 H new ATOM 0 HE21 GLN A 10 9.048 4.381 13.547 1.00 0.00 H new ATOM 0 HE22 GLN A 10 10.156 3.207 12.829 1.00 0.00 H new ATOM 119 N PHE A 11 5.042 7.889 10.129 1.00 0.00 N ATOM 120 CA PHE A 11 3.669 7.783 9.652 1.00 0.00 C ATOM 121 C PHE A 11 3.606 7.948 8.136 1.00 0.00 C ATOM 122 O PHE A 11 3.978 8.990 7.598 1.00 0.00 O ATOM 123 CB PHE A 11 2.789 8.837 10.327 1.00 0.00 C ATOM 124 CG PHE A 11 2.289 8.422 11.681 1.00 0.00 C ATOM 125 CD1 PHE A 11 3.064 8.623 12.812 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.043 7.833 11.823 1.00 0.00 C ATOM 127 CE1 PHE A 11 2.606 8.243 14.059 1.00 0.00 C ATOM 128 CE2 PHE A 11 0.580 7.450 13.068 1.00 0.00 C ATOM 129 CZ PHE A 11 1.362 7.656 14.187 1.00 0.00 C ATOM 0 H PHE A 11 5.599 8.601 9.656 1.00 0.00 H new ATOM 0 HA PHE A 11 3.297 6.791 9.908 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.356 9.763 10.426 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.936 9.053 9.684 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.037 9.082 12.718 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.426 7.671 10.951 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.220 8.405 14.933 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.392 6.990 13.165 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.002 7.359 15.161 1.00 0.00 H new ATOM 139 N MET A 12 3.132 6.910 7.454 1.00 0.00 N ATOM 140 CA MET A 12 3.020 6.939 6.000 1.00 0.00 C ATOM 141 C MET A 12 2.199 5.757 5.495 1.00 0.00 C ATOM 142 O MET A 12 2.277 4.656 6.041 1.00 0.00 O ATOM 143 CB MET A 12 4.409 6.922 5.359 1.00 0.00 C ATOM 144 CG MET A 12 5.145 5.604 5.538 1.00 0.00 C ATOM 145 SD MET A 12 6.884 5.710 5.077 1.00 0.00 S ATOM 146 CE MET A 12 7.667 5.059 6.550 1.00 0.00 C ATOM 0 H MET A 12 2.820 6.040 7.884 1.00 0.00 H new ATOM 0 HA MET A 12 2.510 7.860 5.718 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.311 7.132 4.294 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.008 7.725 5.789 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.068 5.288 6.578 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.660 4.837 4.935 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.749 5.061 6.418 1.00 0.00 H new ATOM 0 HE2 MET A 12 7.405 5.681 7.406 1.00 0.00 H new ATOM 0 HE3 MET A 12 7.324 4.039 6.724 1.00 0.00 H new ATOM 156 N ASN A 13 1.414 5.991 4.449 1.00 0.00 N ATOM 157 CA ASN A 13 0.578 4.944 3.871 1.00 0.00 C ATOM 158 C ASN A 13 1.315 4.217 2.750 1.00 0.00 C ATOM 159 O ASN A 13 1.232 4.604 1.584 1.00 0.00 O ATOM 160 CB ASN A 13 -0.725 5.542 3.335 1.00 0.00 C ATOM 161 CG ASN A 13 -0.493 6.795 2.513 1.00 0.00 C ATOM 162 OD1 ASN A 13 0.539 6.937 1.856 1.00 0.00 O ATOM 163 ND2 ASN A 13 -1.453 7.710 2.547 1.00 0.00 N ATOM 0 H ASN A 13 1.339 6.896 3.984 1.00 0.00 H new ATOM 0 HA ASN A 13 0.345 4.224 4.656 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.237 4.799 2.723 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.384 5.776 4.171 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.353 8.574 2.015 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.291 7.549 3.106 1.00 0.00 H new ATOM 170 N VAL A 14 2.035 3.160 3.112 1.00 0.00 N ATOM 171 CA VAL A 14 2.786 2.377 2.138 1.00 0.00 C ATOM 172 C VAL A 14 1.852 1.697 1.144 1.00 0.00 C ATOM 173 O VAL A 14 2.122 1.668 -0.057 1.00 0.00 O ATOM 174 CB VAL A 14 3.652 1.306 2.827 1.00 0.00 C ATOM 175 CG1 VAL A 14 4.711 1.957 3.703 1.00 0.00 C ATOM 176 CG2 VAL A 14 2.783 0.360 3.642 1.00 0.00 C ATOM 0 H VAL A 14 2.114 2.826 4.073 1.00 0.00 H new ATOM 0 HA VAL A 14 3.436 3.072 1.606 1.00 0.00 H new ATOM 0 HB VAL A 14 4.159 0.724 2.057 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.313 1.184 4.181 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.353 2.589 3.089 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.227 2.565 4.467 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.412 -0.390 4.122 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.246 0.925 4.404 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.067 -0.134 2.985 1.00 0.00 H new ATOM 186 N TRP A 15 0.753 1.149 1.651 1.00 0.00 N ATOM 187 CA TRP A 15 -0.222 0.470 0.807 1.00 0.00 C ATOM 188 C TRP A 15 -0.679 1.372 -0.334 1.00 0.00 C ATOM 189 O TRP A 15 -1.305 2.408 -0.107 1.00 0.00 O ATOM 190 CB TRP A 15 -1.428 0.029 1.638 1.00 0.00 C ATOM 191 CG TRP A 15 -1.281 -1.347 2.215 1.00 0.00 C ATOM 192 CD1 TRP A 15 -0.971 -1.666 3.506 1.00 0.00 C ATOM 193 CD2 TRP A 15 -1.435 -2.589 1.519 1.00 0.00 C ATOM 194 NE1 TRP A 15 -0.924 -3.031 3.655 1.00 0.00 N ATOM 195 CE2 TRP A 15 -1.205 -3.620 2.451 1.00 0.00 C ATOM 196 CE3 TRP A 15 -1.746 -2.930 0.200 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -1.276 -4.966 2.104 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.816 -4.267 -0.143 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.583 -5.273 0.806 1.00 0.00 C ATOM 0 H TRP A 15 0.515 1.162 2.643 1.00 0.00 H new ATOM 0 HA TRP A 15 0.258 -0.410 0.379 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.581 0.741 2.449 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.321 0.060 1.014 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.789 -0.950 4.294 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.714 -3.526 4.522 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -1.928 -2.163 -0.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.095 -5.741 2.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -2.054 -4.542 -1.160 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.647 -6.309 0.507 1.00 0.00 H new ATOM 210 N THR A 16 -0.362 0.974 -1.562 1.00 0.00 N ATOM 211 CA THR A 16 -0.738 1.747 -2.738 1.00 0.00 C ATOM 212 C THR A 16 -1.708 0.970 -3.621 1.00 0.00 C ATOM 213 O THR A 16 -1.950 -0.216 -3.398 1.00 0.00 O ATOM 214 CB THR A 16 0.496 2.140 -3.572 1.00 0.00 C ATOM 215 OG1 THR A 16 1.293 0.981 -3.842 1.00 0.00 O ATOM 216 CG2 THR A 16 1.334 3.179 -2.843 1.00 0.00 C ATOM 0 H THR A 16 0.155 0.119 -1.768 1.00 0.00 H new ATOM 0 HA THR A 16 -1.226 2.652 -2.377 1.00 0.00 H new ATOM 0 HB THR A 16 0.150 2.570 -4.512 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.075 1.238 -4.374 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.200 3.441 -3.452 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.733 4.071 -2.664 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.671 2.771 -1.890 1.00 0.00 H new ATOM 224 N ASP A 17 -2.259 1.645 -4.623 1.00 0.00 N ATOM 225 CA ASP A 17 -3.201 1.016 -5.542 1.00 0.00 C ATOM 226 C ASP A 17 -2.573 -0.201 -6.217 1.00 0.00 C ATOM 227 O ASP A 17 -3.131 -1.297 -6.186 1.00 0.00 O ATOM 228 CB ASP A 17 -3.664 2.020 -6.599 1.00 0.00 C ATOM 229 CG ASP A 17 -4.674 3.010 -6.055 1.00 0.00 C ATOM 230 OD1 ASP A 17 -5.808 2.589 -5.743 1.00 0.00 O ATOM 231 OD2 ASP A 17 -4.332 4.206 -5.941 1.00 0.00 O ATOM 0 H ASP A 17 -2.070 2.628 -4.820 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.065 0.683 -4.966 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.800 2.562 -6.984 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.103 1.482 -7.439 1.00 0.00 H new ATOM 236 N HIS A 18 -1.410 0.003 -6.826 1.00 0.00 N ATOM 237 CA HIS A 18 -0.706 -1.076 -7.509 1.00 0.00 C ATOM 238 C HIS A 18 -0.621 -2.315 -6.624 1.00 0.00 C ATOM 239 O HIS A 18 -0.988 -3.413 -7.041 1.00 0.00 O ATOM 240 CB HIS A 18 0.699 -0.624 -7.909 1.00 0.00 C ATOM 241 CG HIS A 18 0.734 0.170 -9.179 1.00 0.00 C ATOM 242 ND1 HIS A 18 0.256 -0.310 -10.380 1.00 0.00 N ATOM 243 CD2 HIS A 18 1.193 1.418 -9.431 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.421 0.608 -11.316 1.00 0.00 C ATOM 245 NE2 HIS A 18 0.987 1.667 -10.765 1.00 0.00 N ATOM 0 H HIS A 18 -0.935 0.905 -6.861 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.268 -1.331 -8.408 1.00 0.00 H new ATOM 0 HB2 HIS A 18 1.122 -0.024 -7.103 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.336 -1.501 -8.021 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.639 2.093 -8.715 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.141 0.509 -12.354 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.231 2.529 -11.252 1.00 0.00 H new ATOM 253 N GLU A 19 -0.135 -2.131 -5.400 1.00 0.00 N ATOM 254 CA GLU A 19 -0.002 -3.235 -4.457 1.00 0.00 C ATOM 255 C GLU A 19 -1.334 -3.954 -4.269 1.00 0.00 C ATOM 256 O GLU A 19 -1.443 -5.158 -4.504 1.00 0.00 O ATOM 257 CB GLU A 19 0.510 -2.725 -3.109 1.00 0.00 C ATOM 258 CG GLU A 19 2.014 -2.512 -3.069 1.00 0.00 C ATOM 259 CD GLU A 19 2.498 -2.023 -1.718 1.00 0.00 C ATOM 260 OE1 GLU A 19 2.261 -2.724 -0.713 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.116 -0.938 -1.667 1.00 0.00 O ATOM 0 H GLU A 19 0.173 -1.228 -5.039 1.00 0.00 H new ATOM 0 HA GLU A 19 0.718 -3.943 -4.866 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.012 -1.784 -2.873 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.232 -3.437 -2.332 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.516 -3.448 -3.314 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.295 -1.789 -3.835 1.00 0.00 H new ATOM 268 N LYS A 20 -2.348 -3.207 -3.843 1.00 0.00 N ATOM 269 CA LYS A 20 -3.674 -3.771 -3.623 1.00 0.00 C ATOM 270 C LYS A 20 -4.048 -4.737 -4.742 1.00 0.00 C ATOM 271 O LYS A 20 -4.415 -5.885 -4.487 1.00 0.00 O ATOM 272 CB LYS A 20 -4.716 -2.654 -3.531 1.00 0.00 C ATOM 273 CG LYS A 20 -4.675 -1.890 -2.218 1.00 0.00 C ATOM 274 CD LYS A 20 -5.336 -0.528 -2.345 1.00 0.00 C ATOM 275 CE LYS A 20 -4.877 0.418 -1.247 1.00 0.00 C ATOM 276 NZ LYS A 20 -5.733 1.634 -1.168 1.00 0.00 N ATOM 0 H LYS A 20 -2.276 -2.209 -3.643 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.655 -4.322 -2.683 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.561 -1.955 -4.353 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.709 -3.084 -3.661 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.178 -2.469 -1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.640 -1.765 -1.901 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.102 -0.098 -3.319 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.419 -0.642 -2.299 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.895 -0.102 -0.289 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.844 0.713 -1.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.387 2.253 -0.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.696 2.144 -2.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.715 1.355 -0.968 1.00 0.00 H new ATOM 290 N GLU A 21 -3.949 -4.267 -5.982 1.00 0.00 N ATOM 291 CA GLU A 21 -4.276 -5.091 -7.139 1.00 0.00 C ATOM 292 C GLU A 21 -3.792 -6.525 -6.941 1.00 0.00 C ATOM 293 O GLU A 21 -4.569 -7.474 -7.048 1.00 0.00 O ATOM 294 CB GLU A 21 -3.652 -4.502 -8.406 1.00 0.00 C ATOM 295 CG GLU A 21 -4.182 -3.122 -8.760 1.00 0.00 C ATOM 296 CD GLU A 21 -4.007 -2.790 -10.229 1.00 0.00 C ATOM 297 OE1 GLU A 21 -2.850 -2.773 -10.700 1.00 0.00 O ATOM 298 OE2 GLU A 21 -5.026 -2.546 -10.909 1.00 0.00 O ATOM 0 H GLU A 21 -3.645 -3.320 -6.210 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.360 -5.103 -7.248 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.571 -4.445 -8.276 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.837 -5.178 -9.240 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.240 -3.066 -8.502 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.667 -2.373 -8.158 1.00 0.00 H new ATOM 305 N ILE A 22 -2.504 -6.673 -6.652 1.00 0.00 N ATOM 306 CA ILE A 22 -1.916 -7.990 -6.438 1.00 0.00 C ATOM 307 C ILE A 22 -2.560 -8.693 -5.247 1.00 0.00 C ATOM 308 O ILE A 22 -3.073 -9.805 -5.372 1.00 0.00 O ATOM 309 CB ILE A 22 -0.396 -7.898 -6.204 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.306 -7.396 -7.468 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.159 -9.250 -5.784 1.00 0.00 C ATOM 312 CD1 ILE A 22 0.456 -5.892 -7.521 1.00 0.00 C ATOM 0 H ILE A 22 -1.847 -5.898 -6.561 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.102 -8.568 -7.343 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.209 -7.186 -5.400 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.293 -7.854 -7.531 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.256 -7.728 -8.341 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.234 -9.168 -5.623 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.323 -9.570 -4.860 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.035 -9.982 -6.568 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.962 -5.609 -8.444 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.529 -5.427 -7.490 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.044 -5.555 -6.667 1.00 0.00 H new ATOM 324 N PHE A 23 -2.530 -8.035 -4.092 1.00 0.00 N ATOM 325 CA PHE A 23 -3.112 -8.595 -2.878 1.00 0.00 C ATOM 326 C PHE A 23 -4.433 -9.296 -3.182 1.00 0.00 C ATOM 327 O PHE A 23 -4.646 -10.444 -2.789 1.00 0.00 O ATOM 328 CB PHE A 23 -3.332 -7.495 -1.838 1.00 0.00 C ATOM 329 CG PHE A 23 -3.964 -7.990 -0.568 1.00 0.00 C ATOM 330 CD1 PHE A 23 -3.238 -8.757 0.329 1.00 0.00 C ATOM 331 CD2 PHE A 23 -5.283 -7.686 -0.271 1.00 0.00 C ATOM 332 CE1 PHE A 23 -3.816 -9.212 1.499 1.00 0.00 C ATOM 333 CE2 PHE A 23 -5.866 -8.139 0.897 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.132 -8.905 1.783 1.00 0.00 C ATOM 0 H PHE A 23 -2.109 -7.114 -3.972 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.415 -9.330 -2.476 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.374 -7.032 -1.602 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.963 -6.718 -2.270 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.209 -9.002 0.111 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.862 -7.089 -0.960 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.239 -9.807 2.191 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.895 -7.895 1.118 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.587 -9.263 2.695 1.00 0.00 H new ATOM 344 N LYS A 24 -5.319 -8.597 -3.883 1.00 0.00 N ATOM 345 CA LYS A 24 -6.620 -9.149 -4.241 1.00 0.00 C ATOM 346 C LYS A 24 -6.462 -10.417 -5.076 1.00 0.00 C ATOM 347 O LYS A 24 -7.043 -11.455 -4.760 1.00 0.00 O ATOM 348 CB LYS A 24 -7.441 -8.115 -5.014 1.00 0.00 C ATOM 349 CG LYS A 24 -8.731 -8.673 -5.592 1.00 0.00 C ATOM 350 CD LYS A 24 -9.714 -7.564 -5.931 1.00 0.00 C ATOM 351 CE LYS A 24 -11.128 -8.102 -6.089 1.00 0.00 C ATOM 352 NZ LYS A 24 -11.735 -8.462 -4.778 1.00 0.00 N ATOM 0 H LYS A 24 -5.159 -7.646 -4.215 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.144 -9.404 -3.320 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.679 -7.283 -4.351 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.833 -7.713 -5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.509 -9.251 -6.489 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.186 -9.358 -4.876 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.697 -6.808 -5.146 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.405 -7.072 -6.853 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.748 -7.354 -6.583 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.112 -8.980 -6.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.760 -8.596 -4.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.308 -9.344 -4.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.562 -7.698 -4.094 1.00 0.00 H new ATOM 366 N ASP A 25 -5.673 -10.323 -6.140 1.00 0.00 N ATOM 367 CA ASP A 25 -5.436 -11.464 -7.018 1.00 0.00 C ATOM 368 C ASP A 25 -4.931 -12.665 -6.226 1.00 0.00 C ATOM 369 O ASP A 25 -5.506 -13.752 -6.292 1.00 0.00 O ATOM 370 CB ASP A 25 -4.428 -11.094 -8.107 1.00 0.00 C ATOM 371 CG ASP A 25 -4.984 -10.087 -9.095 1.00 0.00 C ATOM 372 OD1 ASP A 25 -5.601 -9.097 -8.648 1.00 0.00 O ATOM 373 OD2 ASP A 25 -4.803 -10.289 -10.314 1.00 0.00 O ATOM 0 H ASP A 25 -5.187 -9.470 -6.416 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.383 -11.734 -7.486 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.530 -10.685 -7.643 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.128 -11.995 -8.642 1.00 0.00 H new ATOM 378 N LYS A 26 -3.852 -12.462 -5.478 1.00 0.00 N ATOM 379 CA LYS A 26 -3.268 -13.528 -4.672 1.00 0.00 C ATOM 380 C LYS A 26 -4.313 -14.148 -3.750 1.00 0.00 C ATOM 381 O LYS A 26 -4.605 -15.340 -3.839 1.00 0.00 O ATOM 382 CB LYS A 26 -2.099 -12.988 -3.845 1.00 0.00 C ATOM 383 CG LYS A 26 -0.820 -12.809 -4.645 1.00 0.00 C ATOM 384 CD LYS A 26 0.043 -14.059 -4.603 1.00 0.00 C ATOM 385 CE LYS A 26 -0.406 -15.082 -5.634 1.00 0.00 C ATOM 386 NZ LYS A 26 -1.418 -16.022 -5.078 1.00 0.00 N ATOM 0 H LYS A 26 -3.364 -11.569 -5.413 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.901 -14.301 -5.348 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.384 -12.029 -3.411 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.907 -13.668 -3.015 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.067 -12.571 -5.680 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.257 -11.964 -4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.083 -13.790 -4.785 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.003 -14.500 -3.607 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.825 -14.567 -6.498 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.458 -15.645 -5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.976 -16.949 -4.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.784 -15.646 -4.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.201 -16.128 -5.754 1.00 0.00 H new ATOM 400 N PHE A 27 -4.875 -13.330 -2.866 1.00 0.00 N ATOM 401 CA PHE A 27 -5.888 -13.797 -1.927 1.00 0.00 C ATOM 402 C PHE A 27 -6.786 -14.847 -2.576 1.00 0.00 C ATOM 403 O PHE A 27 -6.975 -15.938 -2.035 1.00 0.00 O ATOM 404 CB PHE A 27 -6.734 -12.623 -1.430 1.00 0.00 C ATOM 405 CG PHE A 27 -7.595 -12.964 -0.247 1.00 0.00 C ATOM 406 CD1 PHE A 27 -7.026 -13.226 0.989 1.00 0.00 C ATOM 407 CD2 PHE A 27 -8.974 -13.023 -0.372 1.00 0.00 C ATOM 408 CE1 PHE A 27 -7.816 -13.540 2.079 1.00 0.00 C ATOM 409 CE2 PHE A 27 -9.769 -13.335 0.715 1.00 0.00 C ATOM 410 CZ PHE A 27 -9.189 -13.594 1.941 1.00 0.00 C ATOM 0 H PHE A 27 -4.646 -12.340 -2.780 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.379 -14.253 -1.078 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.074 -11.797 -1.163 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.370 -12.273 -2.243 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -5.953 -13.184 1.102 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.433 -12.823 -1.329 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -7.360 -13.743 3.037 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -10.843 -13.376 0.605 1.00 0.00 H new ATOM 0 HZ PHE A 27 -9.809 -13.839 2.791 1.00 0.00 H new ATOM 420 N ILE A 28 -7.338 -14.509 -3.736 1.00 0.00 N ATOM 421 CA ILE A 28 -8.215 -15.422 -4.459 1.00 0.00 C ATOM 422 C ILE A 28 -7.578 -16.800 -4.601 1.00 0.00 C ATOM 423 O ILE A 28 -8.108 -17.793 -4.103 1.00 0.00 O ATOM 424 CB ILE A 28 -8.560 -14.882 -5.859 1.00 0.00 C ATOM 425 CG1 ILE A 28 -9.236 -13.514 -5.749 1.00 0.00 C ATOM 426 CG2 ILE A 28 -9.456 -15.863 -6.600 1.00 0.00 C ATOM 427 CD1 ILE A 28 -9.180 -12.707 -7.028 1.00 0.00 C ATOM 0 H ILE A 28 -7.194 -13.610 -4.195 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.132 -15.506 -3.875 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.636 -14.766 -6.425 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.278 -13.655 -5.463 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.760 -12.946 -4.950 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -9.691 -15.467 -7.588 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.941 -16.818 -6.705 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.379 -16.008 -6.039 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.678 -11.750 -6.876 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.140 -12.535 -7.304 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.681 -13.255 -7.826 1.00 0.00 H new ATOM 439 N GLN A 29 -6.438 -16.853 -5.281 1.00 0.00 N ATOM 440 CA GLN A 29 -5.728 -18.108 -5.488 1.00 0.00 C ATOM 441 C GLN A 29 -5.431 -18.792 -4.157 1.00 0.00 C ATOM 442 O GLN A 29 -5.725 -19.973 -3.974 1.00 0.00 O ATOM 443 CB GLN A 29 -4.425 -17.863 -6.250 1.00 0.00 C ATOM 444 CG GLN A 29 -4.622 -17.665 -7.744 1.00 0.00 C ATOM 445 CD GLN A 29 -5.035 -16.249 -8.095 1.00 0.00 C ATOM 446 OE1 GLN A 29 -6.098 -15.780 -7.686 1.00 0.00 O ATOM 447 NE2 GLN A 29 -4.194 -15.557 -8.856 1.00 0.00 N ATOM 0 H GLN A 29 -5.986 -16.040 -5.699 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.368 -18.764 -6.078 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.932 -16.983 -5.837 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.755 -18.708 -6.089 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.696 -17.909 -8.264 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.381 -18.360 -8.102 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.324 -15.984 -9.173 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.419 -14.599 -9.123 1.00 0.00 H new ATOM 456 N HIS A 30 -4.847 -18.040 -3.229 1.00 0.00 N ATOM 457 CA HIS A 30 -4.510 -18.573 -1.914 1.00 0.00 C ATOM 458 C HIS A 30 -5.250 -17.816 -0.815 1.00 0.00 C ATOM 459 O HIS A 30 -4.750 -16.840 -0.254 1.00 0.00 O ATOM 460 CB HIS A 30 -3.002 -18.492 -1.678 1.00 0.00 C ATOM 461 CG HIS A 30 -2.195 -19.233 -2.699 1.00 0.00 C ATOM 462 ND1 HIS A 30 -1.976 -18.976 -4.010 1.00 0.00 N flip ATOM 463 CD2 HIS A 30 -1.501 -20.389 -2.415 1.00 0.00 C flip ATOM 464 CE1 HIS A 30 -1.161 -19.972 -4.489 1.00 0.00 C flip ATOM 465 NE2 HIS A 30 -0.888 -20.812 -3.507 1.00 0.00 N flip ATOM 0 H HIS A 30 -4.598 -17.060 -3.364 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.819 -19.618 -1.883 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.698 -17.445 -1.677 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.775 -18.890 -0.689 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.464 -20.874 -1.451 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.802 -20.055 -5.504 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.304 -21.645 -3.579 1.00 0.00 H new ATOM 473 N PRO A 31 -6.472 -18.271 -0.500 1.00 0.00 N ATOM 474 CA PRO A 31 -7.307 -17.652 0.533 1.00 0.00 C ATOM 475 C PRO A 31 -6.754 -17.875 1.936 1.00 0.00 C ATOM 476 O PRO A 31 -6.405 -18.997 2.306 1.00 0.00 O ATOM 477 CB PRO A 31 -8.655 -18.358 0.370 1.00 0.00 C ATOM 478 CG PRO A 31 -8.322 -19.674 -0.243 1.00 0.00 C ATOM 479 CD PRO A 31 -7.131 -19.429 -1.128 1.00 0.00 C ATOM 0 HA PRO A 31 -7.361 -16.569 0.419 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.155 -18.484 1.331 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.328 -17.784 -0.267 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.093 -20.415 0.523 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.163 -20.060 -0.819 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.472 -20.296 -1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.430 -19.214 -2.154 1.00 0.00 H new ATOM 487 N LYS A 32 -6.677 -16.802 2.715 1.00 0.00 N ATOM 488 CA LYS A 32 -6.169 -16.879 4.079 1.00 0.00 C ATOM 489 C LYS A 32 -4.701 -17.295 4.090 1.00 0.00 C ATOM 490 O LYS A 32 -4.267 -18.055 4.955 1.00 0.00 O ATOM 491 CB LYS A 32 -6.996 -17.874 4.898 1.00 0.00 C ATOM 492 CG LYS A 32 -8.465 -17.500 5.004 1.00 0.00 C ATOM 493 CD LYS A 32 -9.125 -18.167 6.199 1.00 0.00 C ATOM 494 CE LYS A 32 -8.861 -17.397 7.484 1.00 0.00 C ATOM 495 NZ LYS A 32 -7.535 -17.736 8.071 1.00 0.00 N ATOM 0 H LYS A 32 -6.961 -15.866 2.424 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.253 -15.889 4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -6.913 -18.862 4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.574 -17.946 5.901 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.560 -16.418 5.092 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.983 -17.793 4.091 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.200 -18.237 6.030 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.751 -19.186 6.301 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.906 -16.327 7.282 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.646 -17.618 8.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.608 -17.751 9.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.234 -18.672 7.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.835 -17.022 7.784 1.00 0.00 H new ATOM 509 N ASN A 33 -3.941 -16.790 3.124 1.00 0.00 N ATOM 510 CA ASN A 33 -2.521 -17.108 3.023 1.00 0.00 C ATOM 511 C ASN A 33 -1.671 -15.846 3.140 1.00 0.00 C ATOM 512 O ASN A 33 -0.695 -15.672 2.411 1.00 0.00 O ATOM 513 CB ASN A 33 -2.228 -17.812 1.697 1.00 0.00 C ATOM 514 CG ASN A 33 -2.439 -19.312 1.780 1.00 0.00 C ATOM 515 OD1 ASN A 33 -3.572 -19.792 1.775 1.00 0.00 O ATOM 516 ND2 ASN A 33 -1.344 -20.059 1.857 1.00 0.00 N ATOM 0 H ASN A 33 -4.284 -16.159 2.400 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.264 -17.775 3.846 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.872 -17.400 0.920 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.199 -17.608 1.400 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.422 -21.074 1.915 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.424 -19.618 1.858 1.00 0.00 H new ATOM 523 N PHE A 34 -2.050 -14.969 4.063 1.00 0.00 N ATOM 524 CA PHE A 34 -1.323 -13.721 4.276 1.00 0.00 C ATOM 525 C PHE A 34 0.180 -13.936 4.123 1.00 0.00 C ATOM 526 O PHE A 34 0.885 -13.092 3.572 1.00 0.00 O ATOM 527 CB PHE A 34 -1.631 -13.158 5.665 1.00 0.00 C ATOM 528 CG PHE A 34 -3.099 -13.109 5.980 1.00 0.00 C ATOM 529 CD1 PHE A 34 -3.859 -12.005 5.630 1.00 0.00 C ATOM 530 CD2 PHE A 34 -3.718 -14.167 6.626 1.00 0.00 C ATOM 531 CE1 PHE A 34 -5.210 -11.957 5.918 1.00 0.00 C ATOM 532 CE2 PHE A 34 -5.068 -14.125 6.917 1.00 0.00 C ATOM 533 CZ PHE A 34 -5.815 -13.017 6.563 1.00 0.00 C ATOM 0 H PHE A 34 -2.855 -15.098 4.675 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.649 -13.005 3.521 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.127 -13.767 6.415 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.218 -12.152 5.741 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.391 -11.172 5.126 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -3.139 -15.035 6.905 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.792 -11.091 5.639 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.539 -14.956 7.420 1.00 0.00 H new ATOM 0 HZ PHE A 34 -6.870 -12.981 6.791 1.00 0.00 H new ATOM 543 N GLY A 35 0.663 -15.071 4.618 1.00 0.00 N ATOM 544 CA GLY A 35 2.079 -15.377 4.527 1.00 0.00 C ATOM 545 C GLY A 35 2.559 -15.483 3.094 1.00 0.00 C ATOM 546 O GLY A 35 3.326 -14.641 2.623 1.00 0.00 O ATOM 0 H GLY A 35 0.099 -15.784 5.080 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.648 -14.603 5.041 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.278 -16.316 5.044 1.00 0.00 H new ATOM 550 N LEU A 36 2.110 -16.521 2.396 1.00 0.00 N ATOM 551 CA LEU A 36 2.500 -16.736 1.007 1.00 0.00 C ATOM 552 C LEU A 36 2.280 -15.474 0.179 1.00 0.00 C ATOM 553 O LEU A 36 3.134 -15.087 -0.619 1.00 0.00 O ATOM 554 CB LEU A 36 1.706 -17.897 0.408 1.00 0.00 C ATOM 555 CG LEU A 36 1.849 -18.101 -1.101 1.00 0.00 C ATOM 556 CD1 LEU A 36 3.218 -18.674 -1.434 1.00 0.00 C ATOM 557 CD2 LEU A 36 0.747 -19.010 -1.623 1.00 0.00 C ATOM 0 H LEU A 36 1.475 -17.227 2.770 1.00 0.00 H new ATOM 0 HA LEU A 36 3.562 -16.982 0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.011 -18.816 0.909 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.651 -17.745 0.635 1.00 0.00 H new ATOM 0 HG LEU A 36 1.754 -17.132 -1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.302 -18.813 -2.512 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.993 -17.986 -1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.342 -19.635 -0.934 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.865 -19.144 -2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.809 -19.979 -1.128 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.224 -18.560 -1.418 1.00 0.00 H new ATOM 569 N ILE A 37 1.131 -14.837 0.375 1.00 0.00 N ATOM 570 CA ILE A 37 0.801 -13.616 -0.352 1.00 0.00 C ATOM 571 C ILE A 37 1.881 -12.556 -0.167 1.00 0.00 C ATOM 572 O ILE A 37 2.491 -12.101 -1.134 1.00 0.00 O ATOM 573 CB ILE A 37 -0.553 -13.038 0.103 1.00 0.00 C ATOM 574 CG1 ILE A 37 -1.652 -14.094 -0.028 1.00 0.00 C ATOM 575 CG2 ILE A 37 -0.900 -11.800 -0.710 1.00 0.00 C ATOM 576 CD1 ILE A 37 -2.884 -13.790 0.795 1.00 0.00 C ATOM 0 H ILE A 37 0.413 -15.145 1.030 1.00 0.00 H new ATOM 0 HA ILE A 37 0.737 -13.885 -1.406 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.475 -12.750 1.151 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.938 -14.181 -1.076 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.252 -15.062 0.275 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.859 -11.403 -0.377 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.127 -11.045 -0.571 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.963 -12.064 -1.766 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.621 -14.581 0.653 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.612 -13.732 1.849 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.308 -12.838 0.477 1.00 0.00 H new ATOM 588 N ALA A 38 2.114 -12.170 1.083 1.00 0.00 N ATOM 589 CA ALA A 38 3.124 -11.165 1.396 1.00 0.00 C ATOM 590 C ALA A 38 4.390 -11.386 0.576 1.00 0.00 C ATOM 591 O ALA A 38 4.848 -10.490 -0.130 1.00 0.00 O ATOM 592 CB ALA A 38 3.445 -11.187 2.884 1.00 0.00 C ATOM 0 H ALA A 38 1.618 -12.537 1.895 1.00 0.00 H new ATOM 0 HA ALA A 38 2.721 -10.186 1.136 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.200 -10.432 3.105 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.541 -10.973 3.454 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.824 -12.171 3.160 1.00 0.00 H new ATOM 598 N SER A 39 4.952 -12.587 0.676 1.00 0.00 N ATOM 599 CA SER A 39 6.169 -12.924 -0.053 1.00 0.00 C ATOM 600 C SER A 39 6.133 -12.349 -1.466 1.00 0.00 C ATOM 601 O SER A 39 7.128 -11.814 -1.956 1.00 0.00 O ATOM 602 CB SER A 39 6.348 -14.443 -0.114 1.00 0.00 C ATOM 603 OG SER A 39 7.432 -14.795 -0.955 1.00 0.00 O ATOM 0 H SER A 39 4.584 -13.342 1.254 1.00 0.00 H new ATOM 0 HA SER A 39 7.014 -12.486 0.478 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.521 -14.833 0.889 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.432 -14.906 -0.483 1.00 0.00 H new ATOM 0 HG SER A 39 7.526 -15.770 -0.976 1.00 0.00 H new ATOM 609 N TYR A 40 4.979 -12.462 -2.114 1.00 0.00 N ATOM 610 CA TYR A 40 4.813 -11.955 -3.471 1.00 0.00 C ATOM 611 C TYR A 40 4.839 -10.430 -3.490 1.00 0.00 C ATOM 612 O TYR A 40 5.535 -9.819 -4.302 1.00 0.00 O ATOM 613 CB TYR A 40 3.500 -12.462 -4.070 1.00 0.00 C ATOM 614 CG TYR A 40 3.592 -13.859 -4.636 1.00 0.00 C ATOM 615 CD1 TYR A 40 3.978 -14.073 -5.954 1.00 0.00 C ATOM 616 CD2 TYR A 40 3.293 -14.969 -3.855 1.00 0.00 C ATOM 617 CE1 TYR A 40 4.064 -15.349 -6.477 1.00 0.00 C ATOM 618 CE2 TYR A 40 3.377 -16.249 -4.368 1.00 0.00 C ATOM 619 CZ TYR A 40 3.762 -16.434 -5.680 1.00 0.00 C ATOM 620 OH TYR A 40 3.846 -17.707 -6.195 1.00 0.00 O ATOM 0 H TYR A 40 4.145 -12.900 -1.722 1.00 0.00 H new ATOM 0 HA TYR A 40 5.645 -12.321 -4.073 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.728 -12.441 -3.301 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.183 -11.780 -4.859 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.215 -13.226 -6.581 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.989 -14.828 -2.828 1.00 0.00 H new ATOM 0 HE1 TYR A 40 4.366 -15.496 -7.503 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.143 -17.100 -3.746 1.00 0.00 H new ATOM 0 HH TYR A 40 3.602 -18.357 -5.503 1.00 0.00 H new ATOM 630 N LEU A 41 4.075 -9.820 -2.590 1.00 0.00 N ATOM 631 CA LEU A 41 4.009 -8.365 -2.501 1.00 0.00 C ATOM 632 C LEU A 41 5.408 -7.760 -2.451 1.00 0.00 C ATOM 633 O LEU A 41 6.385 -8.452 -2.171 1.00 0.00 O ATOM 634 CB LEU A 41 3.215 -7.946 -1.263 1.00 0.00 C ATOM 635 CG LEU A 41 1.696 -8.094 -1.358 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.101 -8.389 0.011 1.00 0.00 C ATOM 637 CD2 LEU A 41 1.073 -6.839 -1.953 1.00 0.00 C ATOM 0 H LEU A 41 3.492 -10.310 -1.911 1.00 0.00 H new ATOM 0 HA LEU A 41 3.503 -7.993 -3.392 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.565 -8.535 -0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.445 -6.903 -1.044 1.00 0.00 H new ATOM 0 HG LEU A 41 1.473 -8.933 -2.017 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.019 -8.491 -0.077 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.523 -9.316 0.399 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.334 -7.571 0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.008 -6.963 -2.013 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.306 -5.982 -1.321 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.475 -6.672 -2.952 1.00 0.00 H new ATOM 649 N GLU A 42 5.495 -6.460 -2.722 1.00 0.00 N ATOM 650 CA GLU A 42 6.774 -5.761 -2.706 1.00 0.00 C ATOM 651 C GLU A 42 7.402 -5.807 -1.316 1.00 0.00 C ATOM 652 O GLU A 42 8.340 -6.567 -1.072 1.00 0.00 O ATOM 653 CB GLU A 42 6.591 -4.307 -3.147 1.00 0.00 C ATOM 654 CG GLU A 42 6.812 -4.090 -4.635 1.00 0.00 C ATOM 655 CD GLU A 42 5.801 -4.832 -5.488 1.00 0.00 C ATOM 656 OE1 GLU A 42 4.598 -4.506 -5.401 1.00 0.00 O ATOM 657 OE2 GLU A 42 6.213 -5.736 -6.244 1.00 0.00 O ATOM 0 H GLU A 42 4.695 -5.871 -2.955 1.00 0.00 H new ATOM 0 HA GLU A 42 7.443 -6.264 -3.405 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.584 -3.981 -2.886 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.284 -3.677 -2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.756 -3.024 -4.855 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.817 -4.418 -4.901 1.00 0.00 H new ATOM 664 N ARG A 43 6.879 -4.988 -0.409 1.00 0.00 N ATOM 665 CA ARG A 43 7.389 -4.934 0.956 1.00 0.00 C ATOM 666 C ARG A 43 6.244 -4.926 1.964 1.00 0.00 C ATOM 667 O ARG A 43 5.942 -3.898 2.570 1.00 0.00 O ATOM 668 CB ARG A 43 8.260 -3.691 1.148 1.00 0.00 C ATOM 669 CG ARG A 43 9.736 -3.935 0.882 1.00 0.00 C ATOM 670 CD ARG A 43 10.588 -2.768 1.356 1.00 0.00 C ATOM 671 NE ARG A 43 10.668 -2.704 2.813 1.00 0.00 N ATOM 672 CZ ARG A 43 11.065 -1.627 3.480 1.00 0.00 C ATOM 673 NH1 ARG A 43 11.416 -0.530 2.825 1.00 0.00 N ATOM 674 NH2 ARG A 43 11.111 -1.646 4.806 1.00 0.00 N ATOM 0 H ARG A 43 6.103 -4.353 -0.595 1.00 0.00 H new ATOM 0 HA ARG A 43 7.994 -5.824 1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 43 7.905 -2.903 0.484 1.00 0.00 H new ATOM 0 HB3 ARG A 43 8.139 -3.327 2.168 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.052 -4.847 1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 43 9.893 -4.092 -0.185 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.592 -2.861 0.942 1.00 0.00 H new ATOM 0 HD3 ARG A 43 10.170 -1.836 0.975 1.00 0.00 H new ATOM 0 HE ARG A 43 10.404 -3.532 3.347 1.00 0.00 H new ATOM 0 HH11 ARG A 43 11.382 -0.512 1.806 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.721 0.296 3.340 1.00 0.00 H new ATOM 0 HH21 ARG A 43 10.841 -2.489 5.314 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.416 -0.818 5.318 1.00 0.00 H new ATOM 688 N LYS A 44 5.608 -6.080 2.139 1.00 0.00 N ATOM 689 CA LYS A 44 4.497 -6.208 3.073 1.00 0.00 C ATOM 690 C LYS A 44 4.818 -7.223 4.166 1.00 0.00 C ATOM 691 O LYS A 44 5.791 -7.971 4.064 1.00 0.00 O ATOM 692 CB LYS A 44 3.225 -6.627 2.332 1.00 0.00 C ATOM 693 CG LYS A 44 2.733 -5.592 1.335 1.00 0.00 C ATOM 694 CD LYS A 44 1.705 -4.663 1.958 1.00 0.00 C ATOM 695 CE LYS A 44 2.364 -3.618 2.846 1.00 0.00 C ATOM 696 NZ LYS A 44 2.436 -4.062 4.265 1.00 0.00 N ATOM 0 H LYS A 44 5.844 -6.941 1.645 1.00 0.00 H new ATOM 0 HA LYS A 44 4.335 -5.236 3.540 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.412 -7.564 1.808 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.437 -6.821 3.060 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.577 -5.008 0.968 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.295 -6.095 0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.137 -4.167 1.171 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.995 -5.246 2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.369 -3.411 2.479 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.804 -2.685 2.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.371 -3.826 4.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.698 -3.580 4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.289 -5.090 4.315 1.00 0.00 H new ATOM 710 N SER A 45 3.995 -7.245 5.209 1.00 0.00 N ATOM 711 CA SER A 45 4.193 -8.167 6.321 1.00 0.00 C ATOM 712 C SER A 45 2.914 -8.943 6.619 1.00 0.00 C ATOM 713 O SER A 45 1.812 -8.483 6.320 1.00 0.00 O ATOM 714 CB SER A 45 4.644 -7.405 7.568 1.00 0.00 C ATOM 715 OG SER A 45 5.728 -6.541 7.275 1.00 0.00 O ATOM 0 H SER A 45 3.184 -6.634 5.307 1.00 0.00 H new ATOM 0 HA SER A 45 4.969 -8.878 6.038 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.810 -6.826 7.965 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.938 -8.112 8.343 1.00 0.00 H new ATOM 0 HG SER A 45 5.996 -6.065 8.089 1.00 0.00 H new ATOM 721 N VAL A 46 3.069 -10.122 7.211 1.00 0.00 N ATOM 722 CA VAL A 46 1.927 -10.962 7.551 1.00 0.00 C ATOM 723 C VAL A 46 0.907 -10.194 8.383 1.00 0.00 C ATOM 724 O VAL A 46 -0.262 -10.069 8.017 1.00 0.00 O ATOM 725 CB VAL A 46 2.365 -12.217 8.330 1.00 0.00 C ATOM 726 CG1 VAL A 46 1.278 -12.651 9.300 1.00 0.00 C ATOM 727 CG2 VAL A 46 2.715 -13.344 7.369 1.00 0.00 C ATOM 0 H VAL A 46 3.974 -10.517 7.465 1.00 0.00 H new ATOM 0 HA VAL A 46 1.469 -11.267 6.610 1.00 0.00 H new ATOM 0 HB VAL A 46 3.256 -11.972 8.908 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.606 -13.539 9.841 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.081 -11.847 10.009 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.367 -12.879 8.747 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.022 -14.223 7.936 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.843 -13.590 6.763 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.531 -13.028 6.719 1.00 0.00 H new ATOM 737 N PRO A 47 1.357 -9.663 9.530 1.00 0.00 N ATOM 738 CA PRO A 47 0.500 -8.896 10.437 1.00 0.00 C ATOM 739 C PRO A 47 0.103 -7.543 9.855 1.00 0.00 C ATOM 740 O PRO A 47 -0.728 -6.832 10.421 1.00 0.00 O ATOM 741 CB PRO A 47 1.376 -8.707 11.678 1.00 0.00 C ATOM 742 CG PRO A 47 2.774 -8.796 11.172 1.00 0.00 C ATOM 743 CD PRO A 47 2.738 -9.773 10.028 1.00 0.00 C ATOM 0 HA PRO A 47 -0.442 -9.407 10.637 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.187 -7.744 12.153 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.176 -9.475 12.425 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.132 -7.821 10.842 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.452 -9.136 11.955 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.465 -9.516 9.257 1.00 0.00 H new ATOM 0 HD3 PRO A 47 2.967 -10.786 10.358 1.00 0.00 H new ATOM 751 N ASP A 48 0.701 -7.194 8.721 1.00 0.00 N ATOM 752 CA ASP A 48 0.408 -5.927 8.060 1.00 0.00 C ATOM 753 C ASP A 48 -0.805 -6.060 7.144 1.00 0.00 C ATOM 754 O ASP A 48 -1.680 -5.193 7.128 1.00 0.00 O ATOM 755 CB ASP A 48 1.621 -5.455 7.257 1.00 0.00 C ATOM 756 CG ASP A 48 2.632 -4.720 8.113 1.00 0.00 C ATOM 757 OD1 ASP A 48 2.929 -5.202 9.227 1.00 0.00 O ATOM 758 OD2 ASP A 48 3.128 -3.663 7.670 1.00 0.00 O ATOM 0 H ASP A 48 1.392 -7.771 8.240 1.00 0.00 H new ATOM 0 HA ASP A 48 0.181 -5.188 8.828 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.101 -6.315 6.791 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.287 -4.801 6.452 1.00 0.00 H new ATOM 763 N CYS A 49 -0.849 -7.148 6.384 1.00 0.00 N ATOM 764 CA CYS A 49 -1.954 -7.393 5.463 1.00 0.00 C ATOM 765 C CYS A 49 -3.280 -7.471 6.214 1.00 0.00 C ATOM 766 O CYS A 49 -4.284 -6.906 5.782 1.00 0.00 O ATOM 767 CB CYS A 49 -1.718 -8.688 4.683 1.00 0.00 C ATOM 768 SG CYS A 49 -0.443 -8.557 3.407 1.00 0.00 S ATOM 0 H CYS A 49 -0.133 -7.875 6.387 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.003 -6.560 4.762 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.438 -9.475 5.383 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.654 -8.995 4.216 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.314 -9.701 2.803 1.00 0.00 H new ATOM 774 N VAL A 50 -3.275 -8.178 7.340 1.00 0.00 N ATOM 775 CA VAL A 50 -4.477 -8.333 8.150 1.00 0.00 C ATOM 776 C VAL A 50 -5.153 -6.987 8.391 1.00 0.00 C ATOM 777 O VAL A 50 -6.358 -6.839 8.182 1.00 0.00 O ATOM 778 CB VAL A 50 -4.158 -8.984 9.509 1.00 0.00 C ATOM 779 CG1 VAL A 50 -5.415 -9.087 10.360 1.00 0.00 C ATOM 780 CG2 VAL A 50 -3.528 -10.354 9.306 1.00 0.00 C ATOM 0 H VAL A 50 -2.452 -8.652 7.712 1.00 0.00 H new ATOM 0 HA VAL A 50 -5.153 -8.983 7.594 1.00 0.00 H new ATOM 0 HB VAL A 50 -3.442 -8.354 10.037 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.170 -9.549 11.316 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.820 -8.090 10.532 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -6.156 -9.696 9.842 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -3.309 -10.801 10.276 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -4.219 -10.995 8.759 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -2.604 -10.249 8.737 1.00 0.00 H new ATOM 790 N LEU A 51 -4.371 -6.008 8.832 1.00 0.00 N ATOM 791 CA LEU A 51 -4.893 -4.673 9.101 1.00 0.00 C ATOM 792 C LEU A 51 -5.724 -4.167 7.926 1.00 0.00 C ATOM 793 O LEU A 51 -6.903 -3.848 8.079 1.00 0.00 O ATOM 794 CB LEU A 51 -3.745 -3.702 9.385 1.00 0.00 C ATOM 795 CG LEU A 51 -3.262 -3.640 10.835 1.00 0.00 C ATOM 796 CD1 LEU A 51 -1.910 -2.949 10.918 1.00 0.00 C ATOM 797 CD2 LEU A 51 -4.284 -2.925 11.707 1.00 0.00 C ATOM 0 H LEU A 51 -3.372 -6.114 9.011 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.536 -4.731 9.979 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.900 -3.975 8.753 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.058 -2.702 9.084 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.149 -4.659 11.205 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.582 -2.914 11.957 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.181 -3.503 10.326 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.996 -1.934 10.530 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.924 -2.890 12.735 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.430 -1.909 11.339 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.232 -3.463 11.672 1.00 0.00 H new ATOM 809 N TYR A 52 -5.101 -4.095 6.755 1.00 0.00 N ATOM 810 CA TYR A 52 -5.782 -3.627 5.554 1.00 0.00 C ATOM 811 C TYR A 52 -7.130 -4.322 5.387 1.00 0.00 C ATOM 812 O TYR A 52 -8.168 -3.670 5.273 1.00 0.00 O ATOM 813 CB TYR A 52 -4.912 -3.873 4.320 1.00 0.00 C ATOM 814 CG TYR A 52 -5.638 -3.649 3.013 1.00 0.00 C ATOM 815 CD1 TYR A 52 -6.334 -4.682 2.397 1.00 0.00 C ATOM 816 CD2 TYR A 52 -5.630 -2.405 2.395 1.00 0.00 C ATOM 817 CE1 TYR A 52 -6.999 -4.483 1.202 1.00 0.00 C ATOM 818 CE2 TYR A 52 -6.292 -2.195 1.201 1.00 0.00 C ATOM 819 CZ TYR A 52 -6.975 -3.237 0.608 1.00 0.00 C ATOM 820 OH TYR A 52 -7.636 -3.034 -0.581 1.00 0.00 O ATOM 0 H TYR A 52 -4.125 -4.355 6.612 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.956 -2.556 5.659 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -4.044 -3.215 4.361 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.538 -4.897 4.348 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -6.356 -5.657 2.860 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -5.097 -1.587 2.856 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -7.534 -5.297 0.736 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -6.275 -1.221 0.734 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.521 -2.103 -0.864 1.00 0.00 H new ATOM 830 N TYR A 53 -7.105 -5.650 5.372 1.00 0.00 N ATOM 831 CA TYR A 53 -8.324 -6.436 5.217 1.00 0.00 C ATOM 832 C TYR A 53 -9.410 -5.951 6.172 1.00 0.00 C ATOM 833 O TYR A 53 -10.580 -5.851 5.800 1.00 0.00 O ATOM 834 CB TYR A 53 -8.036 -7.918 5.465 1.00 0.00 C ATOM 835 CG TYR A 53 -9.090 -8.842 4.900 1.00 0.00 C ATOM 836 CD1 TYR A 53 -9.093 -9.187 3.554 1.00 0.00 C ATOM 837 CD2 TYR A 53 -10.084 -9.372 5.714 1.00 0.00 C ATOM 838 CE1 TYR A 53 -10.055 -10.031 3.034 1.00 0.00 C ATOM 839 CE2 TYR A 53 -11.050 -10.219 5.203 1.00 0.00 C ATOM 840 CZ TYR A 53 -11.031 -10.545 3.863 1.00 0.00 C ATOM 841 OH TYR A 53 -11.991 -11.386 3.349 1.00 0.00 O ATOM 0 H TYR A 53 -6.254 -6.205 5.465 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.680 -6.308 4.195 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -7.071 -8.170 5.026 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.953 -8.089 6.538 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -8.329 -8.788 2.903 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -10.102 -9.118 6.764 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -10.043 -10.287 1.985 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -11.815 -10.623 5.849 1.00 0.00 H new ATOM 0 HH TYR A 53 -12.603 -11.660 4.064 1.00 0.00 H new ATOM 851 N TYR A 54 -9.014 -5.650 7.403 1.00 0.00 N ATOM 852 CA TYR A 54 -9.953 -5.176 8.414 1.00 0.00 C ATOM 853 C TYR A 54 -10.523 -3.814 8.032 1.00 0.00 C ATOM 854 O TYR A 54 -11.735 -3.599 8.077 1.00 0.00 O ATOM 855 CB TYR A 54 -9.267 -5.090 9.778 1.00 0.00 C ATOM 856 CG TYR A 54 -9.360 -6.366 10.584 1.00 0.00 C ATOM 857 CD1 TYR A 54 -8.819 -7.554 10.108 1.00 0.00 C ATOM 858 CD2 TYR A 54 -9.991 -6.385 11.822 1.00 0.00 C ATOM 859 CE1 TYR A 54 -8.903 -8.722 10.841 1.00 0.00 C ATOM 860 CE2 TYR A 54 -10.078 -7.547 12.563 1.00 0.00 C ATOM 861 CZ TYR A 54 -9.533 -8.714 12.068 1.00 0.00 C ATOM 862 OH TYR A 54 -9.619 -9.875 12.801 1.00 0.00 O ATOM 0 H TYR A 54 -8.049 -5.726 7.726 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.775 -5.890 8.473 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.217 -4.838 9.632 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -9.713 -4.276 10.349 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -8.324 -7.565 9.148 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -10.421 -5.474 12.212 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -8.478 -9.637 10.455 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.570 -7.542 13.525 1.00 0.00 H new ATOM 0 HH TYR A 54 -10.092 -9.697 13.641 1.00 0.00 H new ATOM 872 N LEU A 55 -9.640 -2.895 7.656 1.00 0.00 N ATOM 873 CA LEU A 55 -10.054 -1.552 7.265 1.00 0.00 C ATOM 874 C LEU A 55 -11.053 -1.603 6.114 1.00 0.00 C ATOM 875 O LEU A 55 -12.073 -0.913 6.131 1.00 0.00 O ATOM 876 CB LEU A 55 -8.835 -0.719 6.861 1.00 0.00 C ATOM 877 CG LEU A 55 -7.697 -0.657 7.880 1.00 0.00 C ATOM 878 CD1 LEU A 55 -6.511 0.106 7.310 1.00 0.00 C ATOM 879 CD2 LEU A 55 -8.175 -0.015 9.174 1.00 0.00 C ATOM 0 H LEU A 55 -8.634 -3.055 7.614 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.539 -1.084 8.122 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.439 -1.120 5.928 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -9.167 0.298 6.655 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.376 -1.675 8.100 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -5.711 0.140 8.049 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.153 -0.396 6.411 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.818 1.122 7.061 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.352 0.021 9.888 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.524 0.998 8.971 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -8.992 -0.603 9.592 1.00 0.00 H new ATOM 891 N THR A 56 -10.756 -2.427 5.114 1.00 0.00 N ATOM 892 CA THR A 56 -11.628 -2.570 3.955 1.00 0.00 C ATOM 893 C THR A 56 -12.969 -3.178 4.349 1.00 0.00 C ATOM 894 O THR A 56 -14.026 -2.697 3.937 1.00 0.00 O ATOM 895 CB THR A 56 -10.979 -3.447 2.868 1.00 0.00 C ATOM 896 OG1 THR A 56 -10.689 -4.747 3.395 1.00 0.00 O ATOM 897 CG2 THR A 56 -9.699 -2.808 2.350 1.00 0.00 C ATOM 0 H THR A 56 -9.917 -3.006 5.084 1.00 0.00 H new ATOM 0 HA THR A 56 -11.789 -1.569 3.555 1.00 0.00 H new ATOM 0 HB THR A 56 -11.682 -3.539 2.040 1.00 0.00 H new ATOM 0 HG1 THR A 56 -10.525 -4.680 4.359 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.259 -3.445 1.583 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.927 -1.831 1.923 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.993 -2.689 3.172 1.00 0.00 H new ATOM 905 N LYS A 57 -12.922 -4.238 5.148 1.00 0.00 N ATOM 906 CA LYS A 57 -14.133 -4.912 5.600 1.00 0.00 C ATOM 907 C LYS A 57 -15.241 -3.903 5.890 1.00 0.00 C ATOM 908 O LYS A 57 -16.395 -4.108 5.515 1.00 0.00 O ATOM 909 CB LYS A 57 -13.844 -5.741 6.853 1.00 0.00 C ATOM 910 CG LYS A 57 -13.369 -7.152 6.552 1.00 0.00 C ATOM 911 CD LYS A 57 -13.494 -8.055 7.768 1.00 0.00 C ATOM 912 CE LYS A 57 -14.905 -8.602 7.913 1.00 0.00 C ATOM 913 NZ LYS A 57 -14.943 -9.814 8.778 1.00 0.00 N ATOM 0 H LYS A 57 -12.056 -4.650 5.497 1.00 0.00 H new ATOM 0 HA LYS A 57 -14.468 -5.575 4.803 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -13.087 -5.231 7.449 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -14.747 -5.793 7.461 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -13.953 -7.565 5.729 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -12.330 -7.125 6.224 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -12.789 -8.882 7.682 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -13.225 -7.498 8.665 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -15.551 -7.833 8.336 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -15.303 -8.846 6.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -15.922 -10.157 8.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -14.347 -10.557 8.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -14.587 -9.576 9.726 1.00 0.00 H new ATOM 927 N LYS A 58 -14.881 -2.813 6.558 1.00 0.00 N ATOM 928 CA LYS A 58 -15.843 -1.770 6.896 1.00 0.00 C ATOM 929 C LYS A 58 -17.187 -2.376 7.288 1.00 0.00 C ATOM 930 O LYS A 58 -18.241 -1.880 6.893 1.00 0.00 O ATOM 931 CB LYS A 58 -16.028 -0.816 5.714 1.00 0.00 C ATOM 932 CG LYS A 58 -15.066 0.359 5.725 1.00 0.00 C ATOM 933 CD LYS A 58 -15.458 1.391 6.770 1.00 0.00 C ATOM 934 CE LYS A 58 -16.594 2.276 6.280 1.00 0.00 C ATOM 935 NZ LYS A 58 -17.355 2.878 7.410 1.00 0.00 N ATOM 0 H LYS A 58 -13.930 -2.628 6.876 1.00 0.00 H new ATOM 0 HA LYS A 58 -15.453 -1.213 7.748 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -15.899 -1.372 4.785 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -17.050 -0.438 5.719 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -14.056 0.002 5.926 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -15.049 0.826 4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -15.759 0.885 7.687 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -14.594 2.009 7.015 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -16.191 3.069 5.650 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -17.270 1.688 5.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -18.120 3.474 7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -17.761 2.122 7.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -16.716 3.459 7.988 1.00 0.00 H new ATOM 949 N ASN A 59 -17.141 -3.450 8.070 1.00 0.00 N ATOM 950 CA ASN A 59 -18.355 -4.122 8.517 1.00 0.00 C ATOM 951 C ASN A 59 -18.890 -3.487 9.797 1.00 0.00 C ATOM 952 O ASN A 59 -18.438 -3.806 10.896 1.00 0.00 O ATOM 953 CB ASN A 59 -18.083 -5.610 8.749 1.00 0.00 C ATOM 954 CG ASN A 59 -19.310 -6.352 9.244 1.00 0.00 C ATOM 955 OD1 ASN A 59 -20.290 -5.740 9.667 1.00 0.00 O ATOM 956 ND2 ASN A 59 -19.260 -7.678 9.193 1.00 0.00 N ATOM 0 H ASN A 59 -16.276 -3.873 8.407 1.00 0.00 H new ATOM 0 HA ASN A 59 -19.108 -4.013 7.736 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -17.738 -6.063 7.819 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -17.278 -5.720 9.475 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -20.055 -8.231 9.512 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -18.426 -8.144 8.834 1.00 0.00 H new ATOM 963 N GLU A 60 -19.855 -2.585 9.645 1.00 0.00 N ATOM 964 CA GLU A 60 -20.450 -1.904 10.788 1.00 0.00 C ATOM 965 C GLU A 60 -21.101 -2.905 11.739 1.00 0.00 C ATOM 966 O GLU A 60 -21.389 -4.040 11.360 1.00 0.00 O ATOM 967 CB GLU A 60 -21.487 -0.882 10.319 1.00 0.00 C ATOM 968 CG GLU A 60 -21.629 0.312 11.247 1.00 0.00 C ATOM 969 CD GLU A 60 -20.413 1.217 11.224 1.00 0.00 C ATOM 970 OE1 GLU A 60 -19.325 0.738 10.841 1.00 0.00 O ATOM 971 OE2 GLU A 60 -20.548 2.403 11.589 1.00 0.00 O ATOM 0 H GLU A 60 -20.241 -2.309 8.742 1.00 0.00 H new ATOM 0 HA GLU A 60 -19.655 -1.384 11.322 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -21.212 -0.528 9.325 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -22.454 -1.376 10.225 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -22.510 0.887 10.961 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -21.795 -0.041 12.265 1.00 0.00 H new ATOM 978 N ASN A 61 -21.330 -2.476 12.976 1.00 0.00 N ATOM 979 CA ASN A 61 -21.945 -3.334 13.981 1.00 0.00 C ATOM 980 C ASN A 61 -23.029 -2.582 14.749 1.00 0.00 C ATOM 981 O ASN A 61 -22.823 -1.448 15.181 1.00 0.00 O ATOM 982 CB ASN A 61 -20.886 -3.857 14.953 1.00 0.00 C ATOM 983 CG ASN A 61 -21.475 -4.761 16.019 1.00 0.00 C ATOM 984 OD1 ASN A 61 -22.651 -5.122 15.963 1.00 0.00 O ATOM 985 ND2 ASN A 61 -20.658 -5.132 16.998 1.00 0.00 N ATOM 0 H ASN A 61 -21.099 -1.539 13.306 1.00 0.00 H new ATOM 0 HA ASN A 61 -22.406 -4.178 13.468 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -20.125 -4.404 14.397 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -20.387 -3.014 15.431 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -20.998 -5.740 17.743 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -19.691 -4.809 17.005 1.00 0.00 H new TER 992 ASN A 61