USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 496 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 24 THR OG1 : rot 110:sc= 1.27 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.411 K(o=1.7,f=-7.1!) USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= -0.103 USER MOD Set 2.2: A 52 LYS NZ :NH3+ -133:sc= 0.0464 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -175:sc= -0.804 USER MOD Single : A 16 HIS : no HD1:sc= -6.92! C(o=-6.9!,f=-9.4!) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0456) USER MOD Single : A 26 GLN :FLIP amide:sc= -3.89! C(o=-6.8!,f=-3.9!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0426 F(o=-2.2!,f=-0.043) USER MOD Single : A 35 ASN : amide:sc= -0.877! C(o=-0.88!,f=-8.6!) USER MOD Single : A 41 THR OG1 : rot -75:sc= 1.27 USER MOD Single : A 42 LYS NZ :NH3+ -171:sc=-0.000734 (180deg=-0.0936) USER MOD Single : A 43 LYS NZ :NH3+ 162:sc= -0.0928 (180deg=-0.449) USER MOD Single : A 44 LYS NZ :NH3+ -167:sc= -0.0118 (180deg=-0.168) USER MOD Single : A 46 SER OG : rot 49:sc= 0.0463 USER MOD Single : A 50 ASN :FLIP amide:sc= -1.61 F(o=-7.1!,f=-1.6) USER MOD Single : A 53 GLN :FLIP amide:sc= -4.72! C(o=-9.6!,f=-4.7!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0765 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 77:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 9.833 -3.418 4.202 1.00 0.00 N ATOM 71 CA CYS A 6 8.803 -4.108 3.451 1.00 0.00 C ATOM 72 C CYS A 6 8.627 -5.541 3.952 1.00 0.00 C ATOM 73 O CYS A 6 9.567 -6.156 4.452 1.00 0.00 O ATOM 74 CB CYS A 6 9.184 -4.112 1.969 1.00 0.00 C ATOM 75 SG CYS A 6 10.616 -5.159 1.551 1.00 0.00 S ATOM 0 HA CYS A 6 7.855 -3.587 3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.325 -4.447 1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.398 -3.089 1.660 1.00 0.00 H new ATOM 80 N CYS A 7 7.420 -6.066 3.819 1.00 0.00 N ATOM 81 CA CYS A 7 7.104 -7.395 4.323 1.00 0.00 C ATOM 82 C CYS A 7 7.954 -8.469 3.652 1.00 0.00 C ATOM 83 O CYS A 7 7.866 -8.675 2.441 1.00 0.00 O ATOM 84 CB CYS A 7 5.628 -7.704 4.088 1.00 0.00 C ATOM 85 SG CYS A 7 4.493 -6.446 4.750 1.00 0.00 S ATOM 0 H CYS A 7 6.640 -5.591 3.365 1.00 0.00 H new ATOM 0 HA CYS A 7 7.323 -7.402 5.391 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.455 -7.807 3.017 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.392 -8.666 4.542 1.00 0.00 H new ATOM 90 N LEU A 8 8.763 -9.160 4.450 1.00 0.00 N ATOM 91 CA LEU A 8 9.579 -10.257 3.948 1.00 0.00 C ATOM 92 C LEU A 8 8.693 -11.437 3.553 1.00 0.00 C ATOM 93 O LEU A 8 9.119 -12.346 2.842 1.00 0.00 O ATOM 94 CB LEU A 8 10.594 -10.695 5.007 1.00 0.00 C ATOM 95 CG LEU A 8 11.537 -9.594 5.500 1.00 0.00 C ATOM 96 CD1 LEU A 8 12.458 -10.133 6.581 1.00 0.00 C ATOM 97 CD2 LEU A 8 12.355 -9.033 4.348 1.00 0.00 C ATOM 0 H LEU A 8 8.870 -8.978 5.448 1.00 0.00 H new ATOM 0 HA LEU A 8 10.120 -9.911 3.067 1.00 0.00 H new ATOM 0 HB2 LEU A 8 10.052 -11.097 5.863 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.193 -11.509 4.598 1.00 0.00 H new ATOM 0 HG LEU A 8 10.934 -8.789 5.920 1.00 0.00 H new ATOM 0 HD11 LEU A 8 13.123 -9.339 6.922 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.863 -10.493 7.420 1.00 0.00 H new ATOM 0 HD13 LEU A 8 13.051 -10.954 6.178 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.019 -8.252 4.719 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.948 -9.831 3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.686 -8.613 3.597 1.00 0.00 H new ATOM 109 N GLY A 9 7.456 -11.414 4.031 1.00 0.00 N ATOM 110 CA GLY A 9 6.502 -12.446 3.691 1.00 0.00 C ATOM 111 C GLY A 9 5.114 -11.884 3.451 1.00 0.00 C ATOM 112 O GLY A 9 4.311 -11.777 4.380 1.00 0.00 O ATOM 0 H GLY A 9 7.096 -10.691 4.654 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.840 -12.971 2.797 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.461 -13.180 4.495 1.00 0.00 H new ATOM 116 N TYR A 10 4.842 -11.488 2.215 1.00 0.00 N ATOM 117 CA TYR A 10 3.508 -11.041 1.839 1.00 0.00 C ATOM 118 C TYR A 10 2.553 -12.237 1.720 1.00 0.00 C ATOM 119 O TYR A 10 2.980 -13.375 1.522 1.00 0.00 O ATOM 120 CB TYR A 10 3.531 -10.168 0.565 1.00 0.00 C ATOM 121 CG TYR A 10 4.331 -10.706 -0.605 1.00 0.00 C ATOM 122 CD1 TYR A 10 4.880 -11.972 -0.580 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.523 -9.925 -1.739 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.610 -12.456 -1.648 1.00 0.00 C ATOM 125 CE2 TYR A 10 5.250 -10.397 -2.815 1.00 0.00 C ATOM 126 CZ TYR A 10 5.792 -11.666 -2.766 1.00 0.00 C ATOM 127 OH TYR A 10 6.519 -12.142 -3.834 1.00 0.00 O ATOM 0 H TYR A 10 5.525 -11.467 1.458 1.00 0.00 H new ATOM 0 HA TYR A 10 3.127 -10.399 2.633 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.503 -10.017 0.236 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.928 -9.188 0.829 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.736 -12.595 0.290 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.097 -8.933 -1.780 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.036 -13.447 -1.609 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.393 -9.778 -3.688 1.00 0.00 H new ATOM 0 HH TYR A 10 6.550 -11.461 -4.538 1.00 0.00 H new ATOM 137 N THR A 11 1.262 -11.963 1.848 1.00 0.00 N ATOM 138 CA THR A 11 0.261 -13.000 2.083 1.00 0.00 C ATOM 139 C THR A 11 -0.182 -13.706 0.800 1.00 0.00 C ATOM 140 O THR A 11 -0.046 -13.175 -0.295 1.00 0.00 O ATOM 141 CB THR A 11 -0.976 -12.391 2.774 1.00 0.00 C ATOM 142 OG1 THR A 11 -1.878 -13.422 3.180 1.00 0.00 O ATOM 143 CG2 THR A 11 -1.704 -11.429 1.843 1.00 0.00 C ATOM 0 H THR A 11 0.878 -11.020 1.792 1.00 0.00 H new ATOM 0 HA THR A 11 0.732 -13.746 2.723 1.00 0.00 H new ATOM 0 HB THR A 11 -0.629 -11.843 3.650 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.693 -13.018 3.546 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.572 -11.014 2.355 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.031 -10.621 1.556 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.030 -11.963 0.951 1.00 0.00 H new ATOM 151 N ASP A 12 -0.738 -14.902 0.962 1.00 0.00 N ATOM 152 CA ASP A 12 -1.283 -15.675 -0.148 1.00 0.00 C ATOM 153 C ASP A 12 -2.771 -15.886 0.093 1.00 0.00 C ATOM 154 O ASP A 12 -3.211 -16.951 0.536 1.00 0.00 O ATOM 155 CB ASP A 12 -0.559 -17.023 -0.277 1.00 0.00 C ATOM 156 CG ASP A 12 -0.986 -17.832 -1.494 1.00 0.00 C ATOM 157 OD1 ASP A 12 -2.054 -18.477 -1.446 1.00 0.00 O ATOM 158 OD2 ASP A 12 -0.232 -17.865 -2.488 1.00 0.00 O ATOM 0 H ASP A 12 -0.823 -15.363 1.868 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.135 -15.132 -1.081 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.515 -16.845 -0.328 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.742 -17.611 0.622 1.00 0.00 H new ATOM 163 N ARG A 13 -3.528 -14.826 -0.105 1.00 0.00 N ATOM 164 CA ARG A 13 -4.965 -14.846 0.130 1.00 0.00 C ATOM 165 C ARG A 13 -5.726 -14.258 -1.033 1.00 0.00 C ATOM 166 O ARG A 13 -5.148 -13.803 -2.013 1.00 0.00 O ATOM 167 CB ARG A 13 -5.330 -14.015 1.356 1.00 0.00 C ATOM 168 CG ARG A 13 -4.776 -14.536 2.672 1.00 0.00 C ATOM 169 CD ARG A 13 -5.407 -15.866 3.055 1.00 0.00 C ATOM 170 NE ARG A 13 -4.432 -16.950 3.099 1.00 0.00 N ATOM 171 CZ ARG A 13 -4.370 -17.853 4.077 1.00 0.00 C ATOM 172 NH1 ARG A 13 -5.247 -17.821 5.078 1.00 0.00 N ATOM 173 NH2 ARG A 13 -3.436 -18.793 4.046 1.00 0.00 N ATOM 0 H ARG A 13 -3.171 -13.928 -0.432 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.234 -15.893 0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.972 -12.997 1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.416 -13.963 1.431 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.695 -14.655 2.592 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.959 -13.805 3.460 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.885 -15.771 4.030 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.190 -16.114 2.338 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.758 -17.021 2.337 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.971 -17.103 5.099 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.195 -18.515 5.824 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.768 -18.823 3.276 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.385 -19.486 4.793 1.00 0.00 H new ATOM 187 N ILE A 14 -7.038 -14.276 -0.892 1.00 0.00 N ATOM 188 CA ILE A 14 -7.923 -13.446 -1.679 1.00 0.00 C ATOM 189 C ILE A 14 -8.737 -12.572 -0.722 1.00 0.00 C ATOM 190 O ILE A 14 -9.830 -12.945 -0.298 1.00 0.00 O ATOM 191 CB ILE A 14 -8.881 -14.281 -2.567 1.00 0.00 C ATOM 192 CG1 ILE A 14 -8.113 -15.042 -3.653 1.00 0.00 C ATOM 193 CG2 ILE A 14 -9.938 -13.385 -3.204 1.00 0.00 C ATOM 194 CD1 ILE A 14 -7.891 -14.233 -4.912 1.00 0.00 C ATOM 0 H ILE A 14 -7.521 -14.873 -0.221 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.318 -12.837 -2.350 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.375 -15.011 -1.925 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.147 -15.352 -3.255 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.660 -15.950 -3.906 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.601 -13.989 -3.824 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.518 -12.895 -2.422 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.451 -12.631 -3.822 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.342 -14.833 -5.638 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.854 -13.945 -5.334 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.317 -13.338 -4.673 1.00 0.00 H new ATOM 206 N LEU A 15 -8.168 -11.442 -0.314 1.00 0.00 N ATOM 207 CA LEU A 15 -8.900 -10.490 0.515 1.00 0.00 C ATOM 208 C LEU A 15 -9.720 -9.596 -0.387 1.00 0.00 C ATOM 209 O LEU A 15 -9.549 -9.610 -1.598 1.00 0.00 O ATOM 210 CB LEU A 15 -7.976 -9.627 1.386 1.00 0.00 C ATOM 211 CG LEU A 15 -7.182 -10.360 2.471 1.00 0.00 C ATOM 212 CD1 LEU A 15 -8.004 -11.469 3.116 1.00 0.00 C ATOM 213 CD2 LEU A 15 -5.885 -10.901 1.905 1.00 0.00 C ATOM 0 H LEU A 15 -7.213 -11.165 -0.541 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.537 -11.059 1.193 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.269 -9.116 0.732 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.580 -8.857 1.866 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.942 -9.640 3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.407 -11.966 3.881 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.896 -11.042 3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.297 -12.194 2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.334 -11.419 2.690 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.104 -11.597 1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.283 -10.077 1.522 1.00 0.00 H new ATOM 225 N HIS A 16 -10.634 -8.842 0.174 1.00 0.00 N ATOM 226 CA HIS A 16 -11.508 -8.036 -0.648 1.00 0.00 C ATOM 227 C HIS A 16 -11.613 -6.623 -0.131 1.00 0.00 C ATOM 228 O HIS A 16 -11.223 -6.342 1.000 1.00 0.00 O ATOM 229 CB HIS A 16 -12.898 -8.646 -0.681 1.00 0.00 C ATOM 230 CG HIS A 16 -12.968 -9.986 -1.318 1.00 0.00 C ATOM 231 ND1 HIS A 16 -14.031 -10.816 -1.130 1.00 0.00 N ATOM 232 CD2 HIS A 16 -12.131 -10.626 -2.170 1.00 0.00 C ATOM 233 CE1 HIS A 16 -13.868 -11.898 -1.829 1.00 0.00 C ATOM 234 NE2 HIS A 16 -12.723 -11.824 -2.476 1.00 0.00 N ATOM 0 H HIS A 16 -10.792 -8.768 1.179 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.080 -8.011 -1.650 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.271 -8.723 0.340 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.565 -7.969 -1.214 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.182 -10.263 -2.537 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.560 -12.726 -1.873 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -12.342 -12.537 -3.098 1.00 0.00 H new ATOM 243 N PRO A 17 -12.195 -5.721 -0.942 1.00 0.00 N ATOM 244 CA PRO A 17 -12.641 -4.409 -0.463 1.00 0.00 C ATOM 245 C PRO A 17 -13.674 -4.603 0.643 1.00 0.00 C ATOM 246 O PRO A 17 -13.881 -3.741 1.494 1.00 0.00 O ATOM 247 CB PRO A 17 -13.269 -3.752 -1.702 1.00 0.00 C ATOM 248 CG PRO A 17 -13.514 -4.868 -2.662 1.00 0.00 C ATOM 249 CD PRO A 17 -12.465 -5.903 -2.381 1.00 0.00 C ATOM 0 HA PRO A 17 -11.840 -3.800 -0.045 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.198 -3.242 -1.448 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -12.602 -3.004 -2.131 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.514 -5.282 -2.530 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -13.448 -4.517 -3.692 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -12.822 -6.909 -2.600 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.570 -5.744 -2.983 1.00 0.00 H new ATOM 257 N LYS A 18 -14.292 -5.786 0.603 1.00 0.00 N ATOM 258 CA LYS A 18 -15.170 -6.290 1.655 1.00 0.00 C ATOM 259 C LYS A 18 -14.519 -6.172 3.040 1.00 0.00 C ATOM 260 O LYS A 18 -15.211 -6.057 4.051 1.00 0.00 O ATOM 261 CB LYS A 18 -15.489 -7.776 1.374 1.00 0.00 C ATOM 262 CG LYS A 18 -16.315 -8.030 0.123 1.00 0.00 C ATOM 263 CD LYS A 18 -16.603 -9.508 -0.047 1.00 0.00 C ATOM 264 CE LYS A 18 -17.562 -9.780 -1.193 1.00 0.00 C ATOM 265 NZ LYS A 18 -18.950 -9.360 -0.869 1.00 0.00 N ATOM 0 H LYS A 18 -14.192 -6.432 -0.180 1.00 0.00 H new ATOM 0 HA LYS A 18 -16.080 -5.691 1.655 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.550 -8.324 1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -16.021 -8.186 2.232 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.253 -7.478 0.184 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.782 -7.657 -0.751 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -15.668 -10.040 -0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.024 -9.903 0.878 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -17.222 -9.251 -2.084 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.551 -10.844 -1.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -19.589 -9.655 -1.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.248 -9.805 0.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -18.985 -8.326 -0.768 1.00 0.00 H new ATOM 279 N PHE A 19 -13.187 -6.207 3.080 1.00 0.00 N ATOM 280 CA PHE A 19 -12.463 -6.258 4.345 1.00 0.00 C ATOM 281 C PHE A 19 -11.445 -5.126 4.467 1.00 0.00 C ATOM 282 O PHE A 19 -10.777 -5.002 5.492 1.00 0.00 O ATOM 283 CB PHE A 19 -11.735 -7.602 4.473 1.00 0.00 C ATOM 284 CG PHE A 19 -12.633 -8.801 4.329 1.00 0.00 C ATOM 285 CD1 PHE A 19 -13.274 -9.342 5.433 1.00 0.00 C ATOM 286 CD2 PHE A 19 -12.834 -9.390 3.088 1.00 0.00 C ATOM 287 CE1 PHE A 19 -14.099 -10.443 5.303 1.00 0.00 C ATOM 288 CE2 PHE A 19 -13.656 -10.491 2.952 1.00 0.00 C ATOM 289 CZ PHE A 19 -14.290 -11.019 4.061 1.00 0.00 C ATOM 0 H PHE A 19 -12.591 -6.201 2.252 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.195 -6.144 5.144 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.953 -7.654 3.715 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.241 -7.645 5.444 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -13.127 -8.898 6.406 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -12.341 -8.982 2.218 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -14.594 -10.853 6.171 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -13.803 -10.939 1.980 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.934 -11.880 3.957 1.00 0.00 H new ATOM 299 N ILE A 20 -11.333 -4.297 3.440 1.00 0.00 N ATOM 300 CA ILE A 20 -10.287 -3.280 3.404 1.00 0.00 C ATOM 301 C ILE A 20 -10.852 -1.885 3.663 1.00 0.00 C ATOM 302 O ILE A 20 -11.772 -1.440 2.978 1.00 0.00 O ATOM 303 CB ILE A 20 -9.527 -3.309 2.057 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.629 -4.546 1.998 1.00 0.00 C ATOM 305 CG2 ILE A 20 -8.698 -2.042 1.852 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.338 -5.020 0.603 1.00 0.00 C ATOM 0 H ILE A 20 -11.947 -4.306 2.626 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.584 -3.514 4.203 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.262 -3.354 1.253 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.687 -4.324 2.500 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.103 -5.354 2.554 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.178 -2.098 0.896 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.355 -1.172 1.857 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.968 -1.950 2.657 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.696 -5.900 0.644 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.272 -5.276 0.103 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.834 -4.229 0.048 1.00 0.00 H new ATOM 318 N VAL A 21 -10.292 -1.210 4.666 1.00 0.00 N ATOM 319 CA VAL A 21 -10.693 0.153 5.005 1.00 0.00 C ATOM 320 C VAL A 21 -9.506 1.112 4.914 1.00 0.00 C ATOM 321 O VAL A 21 -9.634 2.309 5.175 1.00 0.00 O ATOM 322 CB VAL A 21 -11.313 0.235 6.421 1.00 0.00 C ATOM 323 CG1 VAL A 21 -12.631 -0.521 6.478 1.00 0.00 C ATOM 324 CG2 VAL A 21 -10.353 -0.302 7.471 1.00 0.00 C ATOM 0 H VAL A 21 -9.555 -1.589 5.261 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.451 0.448 4.279 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.505 1.286 6.638 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -13.048 -0.450 7.482 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.330 -0.088 5.763 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.461 -1.569 6.230 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.815 -0.232 8.456 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.121 -1.344 7.252 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.435 0.285 7.458 1.00 0.00 H new ATOM 334 N GLY A 22 -8.349 0.578 4.542 1.00 0.00 N ATOM 335 CA GLY A 22 -7.164 1.397 4.396 1.00 0.00 C ATOM 336 C GLY A 22 -6.125 0.723 3.526 1.00 0.00 C ATOM 337 O GLY A 22 -6.148 -0.495 3.363 1.00 0.00 O ATOM 0 H GLY A 22 -8.212 -0.412 4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.437 2.358 3.960 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.739 1.602 5.379 1.00 0.00 H new ATOM 341 N PHE A 23 -5.216 1.504 2.966 1.00 0.00 N ATOM 342 CA PHE A 23 -4.207 0.987 2.062 1.00 0.00 C ATOM 343 C PHE A 23 -2.955 1.865 2.081 1.00 0.00 C ATOM 344 O PHE A 23 -3.034 3.094 2.064 1.00 0.00 O ATOM 345 CB PHE A 23 -4.822 0.903 0.680 1.00 0.00 C ATOM 346 CG PHE A 23 -3.852 1.062 -0.421 1.00 0.00 C ATOM 347 CD1 PHE A 23 -3.094 -0.003 -0.858 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.718 2.286 -1.025 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.214 0.155 -1.890 1.00 0.00 C ATOM 350 CE2 PHE A 23 -2.833 2.454 -2.059 1.00 0.00 C ATOM 351 CZ PHE A 23 -2.087 1.377 -2.488 1.00 0.00 C ATOM 0 H PHE A 23 -5.158 2.510 3.126 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.886 -0.006 2.376 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.321 -0.060 0.574 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.589 1.672 0.588 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.197 -0.967 -0.382 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.312 3.121 -0.685 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.622 -0.681 -2.232 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.722 3.419 -2.532 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.394 1.501 -3.307 1.00 0.00 H new ATOM 361 N THR A 24 -1.808 1.211 2.160 1.00 0.00 N ATOM 362 CA THR A 24 -0.519 1.880 2.151 1.00 0.00 C ATOM 363 C THR A 24 0.478 1.052 1.350 1.00 0.00 C ATOM 364 O THR A 24 0.836 -0.050 1.748 1.00 0.00 O ATOM 365 CB THR A 24 0.022 2.080 3.581 1.00 0.00 C ATOM 366 OG1 THR A 24 -0.969 2.736 4.380 1.00 0.00 O ATOM 367 CG2 THR A 24 1.301 2.907 3.581 1.00 0.00 C ATOM 0 H THR A 24 -1.745 0.196 2.233 1.00 0.00 H new ATOM 0 HA THR A 24 -0.651 2.861 1.694 1.00 0.00 H new ATOM 0 HB THR A 24 0.251 1.099 3.997 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.331 2.104 5.036 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.655 3.029 4.605 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.063 2.398 2.991 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.101 3.887 3.147 1.00 0.00 H new ATOM 375 N ARG A 25 0.907 1.563 0.217 1.00 0.00 N ATOM 376 CA ARG A 25 1.849 0.840 -0.620 1.00 0.00 C ATOM 377 C ARG A 25 3.271 1.004 -0.085 1.00 0.00 C ATOM 378 O ARG A 25 3.891 2.058 -0.244 1.00 0.00 O ATOM 379 CB ARG A 25 1.730 1.324 -2.064 1.00 0.00 C ATOM 380 CG ARG A 25 2.801 0.785 -3.002 1.00 0.00 C ATOM 381 CD ARG A 25 2.763 1.499 -4.345 1.00 0.00 C ATOM 382 NE ARG A 25 1.454 1.380 -4.992 1.00 0.00 N ATOM 383 CZ ARG A 25 1.103 2.035 -6.100 1.00 0.00 C ATOM 384 NH1 ARG A 25 1.952 2.874 -6.683 1.00 0.00 N ATOM 385 NH2 ARG A 25 -0.100 1.850 -6.625 1.00 0.00 N ATOM 0 H ARG A 25 0.622 2.472 -0.148 1.00 0.00 H new ATOM 0 HA ARG A 25 1.613 -0.224 -0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.751 1.039 -2.449 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.772 2.413 -2.073 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.784 0.911 -2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.653 -0.285 -3.151 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.003 2.553 -4.202 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.530 1.083 -4.999 1.00 0.00 H new ATOM 0 HE ARG A 25 0.767 0.756 -4.568 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.879 3.021 -6.284 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.677 3.371 -7.530 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.756 1.207 -6.182 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.369 2.350 -7.472 1.00 0.00 H new ATOM 399 N GLN A 26 3.763 -0.037 0.578 1.00 0.00 N ATOM 400 CA GLN A 26 5.082 -0.005 1.196 1.00 0.00 C ATOM 401 C GLN A 26 6.159 -0.108 0.130 1.00 0.00 C ATOM 402 O GLN A 26 6.152 -1.037 -0.678 1.00 0.00 O ATOM 403 CB GLN A 26 5.207 -1.146 2.206 1.00 0.00 C ATOM 404 CG GLN A 26 6.361 -0.983 3.169 1.00 0.00 C ATOM 405 CD GLN A 26 6.327 -1.985 4.308 1.00 0.00 C ATOM 406 OE1 GLN A 26 5.807 -3.172 4.042 1.00 0.00 O flip ATOM 407 NE2 GLN A 26 6.777 -1.697 5.414 1.00 0.00 N flip ATOM 0 H GLN A 26 3.264 -0.918 0.701 1.00 0.00 H new ATOM 0 HA GLN A 26 5.211 0.941 1.722 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.279 -1.220 2.774 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.326 -2.085 1.666 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.299 -1.091 2.625 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.345 0.027 3.580 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.170 -0.770 5.579 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.758 -2.385 6.167 1.00 0.00 H new ATOM 416 N LEU A 27 7.081 0.841 0.135 1.00 0.00 N ATOM 417 CA LEU A 27 8.047 0.976 -0.947 1.00 0.00 C ATOM 418 C LEU A 27 9.408 0.388 -0.594 1.00 0.00 C ATOM 419 O LEU A 27 9.770 0.264 0.572 1.00 0.00 O ATOM 420 CB LEU A 27 8.219 2.453 -1.309 1.00 0.00 C ATOM 421 CG LEU A 27 6.948 3.169 -1.763 1.00 0.00 C ATOM 422 CD1 LEU A 27 7.236 4.643 -2.001 1.00 0.00 C ATOM 423 CD2 LEU A 27 6.387 2.518 -3.024 1.00 0.00 C ATOM 0 H LEU A 27 7.182 1.532 0.878 1.00 0.00 H new ATOM 0 HA LEU A 27 7.653 0.416 -1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.621 2.977 -0.442 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.963 2.531 -2.102 1.00 0.00 H new ATOM 0 HG LEU A 27 6.198 3.084 -0.976 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.324 5.144 -2.324 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.592 5.098 -1.077 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.999 4.745 -2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.482 3.042 -3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.127 2.573 -3.822 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.150 1.474 -2.820 1.00 0.00 H new ATOM 435 N ALA A 28 10.160 0.030 -1.622 1.00 0.00 N ATOM 436 CA ALA A 28 11.545 -0.378 -1.461 1.00 0.00 C ATOM 437 C ALA A 28 12.436 0.850 -1.336 1.00 0.00 C ATOM 438 O ALA A 28 13.454 0.839 -0.649 1.00 0.00 O ATOM 439 CB ALA A 28 11.972 -1.214 -2.652 1.00 0.00 C ATOM 0 H ALA A 28 9.829 0.014 -2.587 1.00 0.00 H new ATOM 0 HA ALA A 28 11.641 -0.975 -0.554 1.00 0.00 H new ATOM 0 HB1 ALA A 28 13.011 -1.519 -2.529 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.340 -2.099 -2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 28 11.872 -0.626 -3.564 1.00 0.00 H new ATOM 445 N ASN A 29 12.000 1.915 -1.992 1.00 0.00 N ATOM 446 CA ASN A 29 12.749 3.173 -2.089 1.00 0.00 C ATOM 447 C ASN A 29 13.240 3.684 -0.734 1.00 0.00 C ATOM 448 O ASN A 29 14.320 4.274 -0.645 1.00 0.00 O ATOM 449 CB ASN A 29 11.885 4.259 -2.745 1.00 0.00 C ATOM 450 CG ASN A 29 11.426 3.894 -4.146 1.00 0.00 C ATOM 451 OD1 ASN A 29 10.223 3.342 -4.261 1.00 0.00 O flip ATOM 452 ND2 ASN A 29 12.135 4.123 -5.120 1.00 0.00 N flip ATOM 0 H ASN A 29 11.105 1.937 -2.481 1.00 0.00 H new ATOM 0 HA ASN A 29 13.625 2.958 -2.701 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.011 4.445 -2.121 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.452 5.189 -2.786 1.00 0.00 H new ATOM 0 HD21 ASN A 29 13.054 4.548 -4.994 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.806 3.888 -6.057 1.00 0.00 H new ATOM 459 N GLU A 30 12.460 3.452 0.315 1.00 0.00 N ATOM 460 CA GLU A 30 12.757 4.036 1.620 1.00 0.00 C ATOM 461 C GLU A 30 13.450 3.038 2.555 1.00 0.00 C ATOM 462 O GLU A 30 13.345 3.142 3.779 1.00 0.00 O ATOM 463 CB GLU A 30 11.473 4.576 2.258 1.00 0.00 C ATOM 464 CG GLU A 30 10.766 5.615 1.399 1.00 0.00 C ATOM 465 CD GLU A 30 9.686 6.369 2.150 1.00 0.00 C ATOM 466 OE1 GLU A 30 8.678 5.752 2.545 1.00 0.00 O ATOM 467 OE2 GLU A 30 9.833 7.596 2.335 1.00 0.00 O ATOM 0 H GLU A 30 11.624 2.869 0.290 1.00 0.00 H new ATOM 0 HA GLU A 30 13.453 4.860 1.463 1.00 0.00 H new ATOM 0 HB2 GLU A 30 10.792 3.746 2.446 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.714 5.017 3.225 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.501 6.325 1.020 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.323 5.122 0.534 1.00 0.00 H new ATOM 474 N GLY A 31 14.169 2.077 1.977 1.00 0.00 N ATOM 475 CA GLY A 31 14.997 1.196 2.780 1.00 0.00 C ATOM 476 C GLY A 31 14.972 -0.245 2.324 1.00 0.00 C ATOM 477 O GLY A 31 16.015 -0.899 2.241 1.00 0.00 O ATOM 0 H GLY A 31 14.192 1.895 0.974 1.00 0.00 H new ATOM 0 HA2 GLY A 31 16.025 1.557 2.757 1.00 0.00 H new ATOM 0 HA3 GLY A 31 14.665 1.245 3.817 1.00 0.00 H new ATOM 481 N CYS A 32 13.784 -0.751 2.032 1.00 0.00 N ATOM 482 CA CYS A 32 13.630 -2.157 1.698 1.00 0.00 C ATOM 483 C CYS A 32 14.003 -2.443 0.244 1.00 0.00 C ATOM 484 O CYS A 32 14.607 -1.609 -0.432 1.00 0.00 O ATOM 485 CB CYS A 32 12.216 -2.622 1.973 1.00 0.00 C ATOM 486 SG CYS A 32 12.153 -4.339 2.577 1.00 0.00 S ATOM 0 H CYS A 32 12.918 -0.213 2.020 1.00 0.00 H new ATOM 0 HA CYS A 32 14.318 -2.714 2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.757 -1.964 2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.626 -2.539 1.061 1.00 0.00 H new ATOM 491 N ASP A 33 13.649 -3.630 -0.232 1.00 0.00 N ATOM 492 CA ASP A 33 14.011 -4.042 -1.584 1.00 0.00 C ATOM 493 C ASP A 33 12.787 -4.397 -2.410 1.00 0.00 C ATOM 494 O ASP A 33 12.797 -4.265 -3.635 1.00 0.00 O ATOM 495 CB ASP A 33 14.963 -5.236 -1.553 1.00 0.00 C ATOM 496 CG ASP A 33 16.319 -4.888 -0.982 1.00 0.00 C ATOM 497 OD1 ASP A 33 16.481 -4.920 0.257 1.00 0.00 O ATOM 498 OD2 ASP A 33 17.234 -4.583 -1.776 1.00 0.00 O ATOM 0 H ASP A 33 13.115 -4.322 0.294 1.00 0.00 H new ATOM 0 HA ASP A 33 14.510 -3.193 -2.051 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.518 -6.035 -0.960 1.00 0.00 H new ATOM 0 HB3 ASP A 33 15.088 -5.622 -2.565 1.00 0.00 H new ATOM 503 N ILE A 34 11.733 -4.854 -1.748 1.00 0.00 N ATOM 504 CA ILE A 34 10.491 -5.176 -2.437 1.00 0.00 C ATOM 505 C ILE A 34 9.411 -4.182 -2.033 1.00 0.00 C ATOM 506 O ILE A 34 9.599 -3.396 -1.099 1.00 0.00 O ATOM 507 CB ILE A 34 10.012 -6.626 -2.145 1.00 0.00 C ATOM 508 CG1 ILE A 34 9.114 -6.689 -0.903 1.00 0.00 C ATOM 509 CG2 ILE A 34 11.210 -7.538 -1.958 1.00 0.00 C ATOM 510 CD1 ILE A 34 8.532 -8.064 -0.639 1.00 0.00 C ATOM 0 H ILE A 34 11.713 -5.010 -0.740 1.00 0.00 H new ATOM 0 HA ILE A 34 10.681 -5.108 -3.508 1.00 0.00 H new ATOM 0 HB ILE A 34 9.424 -6.959 -3.000 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.691 -6.375 -0.033 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.298 -5.975 -1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 34 10.867 -8.552 -1.754 1.00 0.00 H new ATOM 0 HG22 ILE A 34 11.814 -7.535 -2.865 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.811 -7.183 -1.121 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.909 -8.030 0.255 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.927 -8.373 -1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.341 -8.779 -0.490 1.00 0.00 H new ATOM 522 N ASN A 35 8.288 -4.204 -2.727 1.00 0.00 N ATOM 523 CA ASN A 35 7.178 -3.330 -2.389 1.00 0.00 C ATOM 524 C ASN A 35 5.989 -4.171 -1.962 1.00 0.00 C ATOM 525 O ASN A 35 5.548 -5.046 -2.699 1.00 0.00 O ATOM 526 CB ASN A 35 6.789 -2.439 -3.574 1.00 0.00 C ATOM 527 CG ASN A 35 7.946 -1.634 -4.120 1.00 0.00 C ATOM 528 OD1 ASN A 35 8.260 -0.550 -3.628 1.00 0.00 O ATOM 529 ND2 ASN A 35 8.580 -2.150 -5.158 1.00 0.00 N ATOM 0 H ASN A 35 8.120 -4.815 -3.526 1.00 0.00 H new ATOM 0 HA ASN A 35 7.487 -2.680 -1.570 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.381 -3.062 -4.370 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.996 -1.759 -3.264 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.360 -1.647 -5.581 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.289 -3.051 -5.537 1.00 0.00 H new ATOM 536 N ALA A 36 5.485 -3.929 -0.764 1.00 0.00 N ATOM 537 CA ALA A 36 4.365 -4.698 -0.253 1.00 0.00 C ATOM 538 C ALA A 36 3.138 -3.813 -0.070 1.00 0.00 C ATOM 539 O ALA A 36 3.183 -2.819 0.651 1.00 0.00 O ATOM 540 CB ALA A 36 4.732 -5.373 1.060 1.00 0.00 C ATOM 0 H ALA A 36 5.832 -3.209 -0.130 1.00 0.00 H new ATOM 0 HA ALA A 36 4.125 -5.470 -0.984 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.879 -5.944 1.426 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.576 -6.044 0.901 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.004 -4.615 1.795 1.00 0.00 H new ATOM 546 N ILE A 37 2.056 -4.170 -0.739 1.00 0.00 N ATOM 547 CA ILE A 37 0.794 -3.458 -0.612 1.00 0.00 C ATOM 548 C ILE A 37 0.184 -3.698 0.770 1.00 0.00 C ATOM 549 O ILE A 37 -0.335 -4.768 1.046 1.00 0.00 O ATOM 550 CB ILE A 37 -0.198 -3.932 -1.695 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.363 -3.679 -3.100 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.542 -3.258 -1.515 1.00 0.00 C ATOM 553 CD1 ILE A 37 0.615 -2.219 -3.412 1.00 0.00 C ATOM 0 H ILE A 37 2.026 -4.959 -1.384 1.00 0.00 H new ATOM 0 HA ILE A 37 0.988 -2.393 -0.740 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.340 -5.007 -1.583 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.297 -4.230 -3.211 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.334 -4.082 -3.835 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.229 -3.604 -2.287 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.945 -3.506 -0.533 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.421 -2.178 -1.595 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.011 -2.126 -4.423 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.320 -1.664 -3.336 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.336 -1.814 -2.702 1.00 0.00 H new ATOM 565 N ILE A 38 0.260 -2.711 1.642 1.00 0.00 N ATOM 566 CA ILE A 38 -0.276 -2.862 2.984 1.00 0.00 C ATOM 567 C ILE A 38 -1.759 -2.519 2.997 1.00 0.00 C ATOM 568 O ILE A 38 -2.138 -1.346 3.039 1.00 0.00 O ATOM 569 CB ILE A 38 0.455 -1.958 4.001 1.00 0.00 C ATOM 570 CG1 ILE A 38 1.977 -2.126 3.897 1.00 0.00 C ATOM 571 CG2 ILE A 38 -0.017 -2.256 5.419 1.00 0.00 C ATOM 572 CD1 ILE A 38 2.470 -3.526 4.187 1.00 0.00 C ATOM 0 H ILE A 38 0.683 -1.803 1.449 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.126 -3.901 3.276 1.00 0.00 H new ATOM 0 HB ILE A 38 0.212 -0.922 3.763 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.294 -1.842 2.894 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.455 -1.434 4.590 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.509 -1.609 6.121 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.089 -2.074 5.491 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.191 -3.298 5.660 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.555 -3.557 4.091 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.187 -3.809 5.201 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.023 -4.223 3.478 1.00 0.00 H new ATOM 584 N PHE A 39 -2.600 -3.536 2.926 1.00 0.00 N ATOM 585 CA PHE A 39 -4.031 -3.334 3.055 1.00 0.00 C ATOM 586 C PHE A 39 -4.409 -3.343 4.527 1.00 0.00 C ATOM 587 O PHE A 39 -4.131 -4.301 5.250 1.00 0.00 O ATOM 588 CB PHE A 39 -4.836 -4.401 2.301 1.00 0.00 C ATOM 589 CG PHE A 39 -4.866 -4.229 0.804 1.00 0.00 C ATOM 590 CD1 PHE A 39 -4.948 -2.969 0.218 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.823 -5.340 -0.022 1.00 0.00 C ATOM 592 CE1 PHE A 39 -4.978 -2.833 -1.160 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.853 -5.207 -1.392 1.00 0.00 C ATOM 594 CZ PHE A 39 -4.929 -3.957 -1.962 1.00 0.00 C ATOM 0 H PHE A 39 -2.318 -4.505 2.780 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.275 -2.370 2.609 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.419 -5.381 2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -5.860 -4.394 2.674 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.989 -2.090 0.844 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.765 -6.326 0.415 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.040 -1.851 -1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.817 -6.085 -2.020 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.950 -3.854 -3.037 1.00 0.00 H new ATOM 604 N HIS A 40 -5.026 -2.267 4.972 1.00 0.00 N ATOM 605 CA HIS A 40 -5.429 -2.136 6.361 1.00 0.00 C ATOM 606 C HIS A 40 -6.860 -2.613 6.484 1.00 0.00 C ATOM 607 O HIS A 40 -7.789 -1.949 6.014 1.00 0.00 O ATOM 608 CB HIS A 40 -5.308 -0.682 6.840 1.00 0.00 C ATOM 609 CG HIS A 40 -3.960 -0.070 6.604 1.00 0.00 C ATOM 610 ND1 HIS A 40 -3.155 0.428 7.603 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.291 0.149 5.449 1.00 0.00 C ATOM 612 CE1 HIS A 40 -2.056 0.931 7.066 1.00 0.00 C ATOM 613 NE2 HIS A 40 -2.115 0.770 5.763 1.00 0.00 N ATOM 0 H HIS A 40 -5.261 -1.464 4.388 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.773 -2.739 6.988 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -6.062 -0.080 6.333 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.532 -0.642 7.906 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -3.372 0.412 8.600 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.626 -0.119 4.458 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.246 1.396 7.608 1.00 0.00 H new ATOM 622 N THR A 41 -7.030 -3.782 7.073 1.00 0.00 N ATOM 623 CA THR A 41 -8.335 -4.415 7.136 1.00 0.00 C ATOM 624 C THR A 41 -9.215 -3.802 8.210 1.00 0.00 C ATOM 625 O THR A 41 -8.736 -3.108 9.109 1.00 0.00 O ATOM 626 CB THR A 41 -8.212 -5.930 7.376 1.00 0.00 C ATOM 627 OG1 THR A 41 -7.390 -6.184 8.524 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.624 -6.622 6.156 1.00 0.00 C ATOM 0 H THR A 41 -6.280 -4.313 7.515 1.00 0.00 H new ATOM 0 HA THR A 41 -8.806 -4.244 6.168 1.00 0.00 H new ATOM 0 HB THR A 41 -9.210 -6.330 7.555 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.450 -6.028 8.294 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.546 -7.692 6.347 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.271 -6.454 5.295 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.633 -6.217 5.950 1.00 0.00 H new ATOM 636 N LYS A 42 -10.513 -4.069 8.101 1.00 0.00 N ATOM 637 CA LYS A 42 -11.483 -3.673 9.113 1.00 0.00 C ATOM 638 C LYS A 42 -11.205 -4.438 10.407 1.00 0.00 C ATOM 639 O LYS A 42 -11.787 -4.170 11.455 1.00 0.00 O ATOM 640 CB LYS A 42 -12.895 -3.969 8.600 1.00 0.00 C ATOM 641 CG LYS A 42 -14.007 -3.368 9.439 1.00 0.00 C ATOM 642 CD LYS A 42 -15.373 -3.684 8.847 1.00 0.00 C ATOM 643 CE LYS A 42 -16.493 -3.022 9.629 1.00 0.00 C ATOM 644 NZ LYS A 42 -16.554 -3.492 11.037 1.00 0.00 N ATOM 0 H LYS A 42 -10.920 -4.566 7.309 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.401 -2.605 9.316 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.983 -3.595 7.580 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -13.033 -5.049 8.556 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -13.950 -3.756 10.456 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -13.876 -2.288 9.502 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -15.406 -3.349 7.810 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -15.524 -4.763 8.838 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -16.353 -1.941 9.615 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -17.445 -3.226 9.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -17.420 -3.132 11.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -16.561 -4.532 11.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -15.724 -3.142 11.556 1.00 0.00 H new ATOM 658 N LYS A 43 -10.285 -5.390 10.305 1.00 0.00 N ATOM 659 CA LYS A 43 -9.870 -6.195 11.434 1.00 0.00 C ATOM 660 C LYS A 43 -8.671 -5.545 12.139 1.00 0.00 C ATOM 661 O LYS A 43 -8.123 -6.092 13.101 1.00 0.00 O ATOM 662 CB LYS A 43 -9.533 -7.614 10.949 1.00 0.00 C ATOM 663 CG LYS A 43 -9.163 -8.585 12.056 1.00 0.00 C ATOM 664 CD LYS A 43 -10.266 -8.699 13.098 1.00 0.00 C ATOM 665 CE LYS A 43 -9.853 -9.608 14.240 1.00 0.00 C ATOM 666 NZ LYS A 43 -8.643 -9.097 14.937 1.00 0.00 N ATOM 0 H LYS A 43 -9.809 -5.621 9.433 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.682 -6.259 12.158 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -10.390 -8.012 10.405 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -8.706 -7.556 10.242 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -8.965 -9.567 11.627 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -8.242 -8.255 12.536 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.506 -7.709 13.487 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.172 -9.086 12.631 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -10.674 -9.695 14.952 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -9.657 -10.609 13.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.564 -9.548 15.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.798 -9.319 14.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.720 -8.067 15.055 1.00 0.00 H new ATOM 680 N LYS A 44 -8.278 -4.368 11.642 1.00 0.00 N ATOM 681 CA LYS A 44 -7.165 -3.591 12.204 1.00 0.00 C ATOM 682 C LYS A 44 -5.834 -4.296 11.967 1.00 0.00 C ATOM 683 O LYS A 44 -4.829 -3.983 12.606 1.00 0.00 O ATOM 684 CB LYS A 44 -7.367 -3.334 13.705 1.00 0.00 C ATOM 685 CG LYS A 44 -8.588 -2.489 14.020 1.00 0.00 C ATOM 686 CD LYS A 44 -8.728 -2.247 15.515 1.00 0.00 C ATOM 687 CE LYS A 44 -9.956 -1.407 15.829 1.00 0.00 C ATOM 688 NZ LYS A 44 -9.872 -0.052 15.222 1.00 0.00 N ATOM 0 H LYS A 44 -8.722 -3.925 10.838 1.00 0.00 H new ATOM 0 HA LYS A 44 -7.146 -2.629 11.691 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.455 -4.291 14.220 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.481 -2.839 14.102 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.514 -1.533 13.501 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.483 -2.987 13.646 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.796 -3.203 16.035 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -7.836 -1.744 15.889 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.847 -1.915 15.460 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -10.066 -1.314 16.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -10.607 0.558 15.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.935 0.357 15.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.015 -0.123 14.194 1.00 0.00 H new ATOM 702 N LEU A 45 -5.827 -5.232 11.031 1.00 0.00 N ATOM 703 CA LEU A 45 -4.618 -5.968 10.709 1.00 0.00 C ATOM 704 C LEU A 45 -4.058 -5.513 9.374 1.00 0.00 C ATOM 705 O LEU A 45 -4.769 -5.492 8.366 1.00 0.00 O ATOM 706 CB LEU A 45 -4.890 -7.475 10.684 1.00 0.00 C ATOM 707 CG LEU A 45 -5.298 -8.079 12.026 1.00 0.00 C ATOM 708 CD1 LEU A 45 -5.564 -9.572 11.884 1.00 0.00 C ATOM 709 CD2 LEU A 45 -4.226 -7.824 13.076 1.00 0.00 C ATOM 0 H LEU A 45 -6.645 -5.499 10.482 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.880 -5.764 11.485 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.678 -7.675 9.958 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.994 -7.985 10.330 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.219 -7.597 12.352 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.853 -9.984 12.851 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.369 -9.732 11.166 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.661 -10.071 11.533 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.535 -8.262 14.025 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.288 -8.277 12.756 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.086 -6.750 13.200 1.00 0.00 H new ATOM 721 N SER A 46 -2.797 -5.129 9.380 1.00 0.00 N ATOM 722 CA SER A 46 -2.111 -4.729 8.168 1.00 0.00 C ATOM 723 C SER A 46 -1.727 -5.954 7.336 1.00 0.00 C ATOM 724 O SER A 46 -0.850 -6.731 7.715 1.00 0.00 O ATOM 725 CB SER A 46 -0.884 -3.894 8.536 1.00 0.00 C ATOM 726 OG SER A 46 -0.222 -4.438 9.671 1.00 0.00 O ATOM 0 H SER A 46 -2.221 -5.086 10.221 1.00 0.00 H new ATOM 0 HA SER A 46 -2.776 -4.120 7.556 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.196 -3.859 7.691 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.187 -2.868 8.744 1.00 0.00 H new ATOM 0 HG SER A 46 -0.083 -5.399 9.539 1.00 0.00 H new ATOM 732 N VAL A 47 -2.411 -6.145 6.221 1.00 0.00 N ATOM 733 CA VAL A 47 -2.157 -7.288 5.361 1.00 0.00 C ATOM 734 C VAL A 47 -1.126 -6.940 4.295 1.00 0.00 C ATOM 735 O VAL A 47 -1.237 -5.911 3.626 1.00 0.00 O ATOM 736 CB VAL A 47 -3.457 -7.771 4.689 1.00 0.00 C ATOM 737 CG1 VAL A 47 -3.192 -8.941 3.761 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.485 -8.149 5.742 1.00 0.00 C ATOM 0 H VAL A 47 -3.148 -5.522 5.890 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.766 -8.092 5.984 1.00 0.00 H new ATOM 0 HB VAL A 47 -3.853 -6.952 4.089 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.127 -9.260 3.301 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.491 -8.637 2.984 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.767 -9.768 4.330 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.398 -8.488 5.253 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.089 -8.950 6.367 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.707 -7.281 6.362 1.00 0.00 H new ATOM 748 N CYS A 48 -0.125 -7.794 4.134 1.00 0.00 N ATOM 749 CA CYS A 48 0.904 -7.558 3.146 1.00 0.00 C ATOM 750 C CYS A 48 0.475 -8.166 1.828 1.00 0.00 C ATOM 751 O CYS A 48 0.702 -9.342 1.561 1.00 0.00 O ATOM 752 CB CYS A 48 2.242 -8.141 3.594 1.00 0.00 C ATOM 753 SG CYS A 48 2.824 -7.510 5.203 1.00 0.00 S ATOM 0 H CYS A 48 -0.008 -8.651 4.675 1.00 0.00 H new ATOM 0 HA CYS A 48 1.039 -6.483 3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.153 -9.226 3.651 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.994 -7.922 2.836 1.00 0.00 H new ATOM 758 N ALA A 49 -0.189 -7.363 1.033 1.00 0.00 N ATOM 759 CA ALA A 49 -0.743 -7.802 -0.224 1.00 0.00 C ATOM 760 C ALA A 49 0.336 -7.897 -1.290 1.00 0.00 C ATOM 761 O ALA A 49 1.239 -7.061 -1.350 1.00 0.00 O ATOM 762 CB ALA A 49 -1.834 -6.842 -0.645 1.00 0.00 C ATOM 0 H ALA A 49 -0.361 -6.380 1.242 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.167 -8.799 -0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.258 -7.167 -1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.616 -6.824 0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.415 -5.842 -0.758 1.00 0.00 H new ATOM 768 N ASN A 50 0.242 -8.922 -2.120 1.00 0.00 N ATOM 769 CA ASN A 50 1.209 -9.126 -3.188 1.00 0.00 C ATOM 770 C ASN A 50 0.846 -8.264 -4.382 1.00 0.00 C ATOM 771 O ASN A 50 -0.297 -8.264 -4.823 1.00 0.00 O ATOM 772 CB ASN A 50 1.246 -10.591 -3.644 1.00 0.00 C ATOM 773 CG ASN A 50 1.712 -11.571 -2.589 1.00 0.00 C ATOM 774 OD1 ASN A 50 1.431 -11.293 -1.326 1.00 0.00 O flip ATOM 775 ND2 ASN A 50 2.334 -12.581 -2.911 1.00 0.00 N flip ATOM 0 H ASN A 50 -0.494 -9.627 -2.076 1.00 0.00 H new ATOM 0 HA ASN A 50 2.189 -8.852 -2.798 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.248 -10.880 -3.973 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.903 -10.671 -4.510 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.534 -12.765 -3.894 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.650 -13.235 -2.195 1.00 0.00 H new ATOM 782 N PRO A 51 1.802 -7.511 -4.926 1.00 0.00 N ATOM 783 CA PRO A 51 1.587 -6.752 -6.157 1.00 0.00 C ATOM 784 C PRO A 51 1.498 -7.665 -7.389 1.00 0.00 C ATOM 785 O PRO A 51 1.347 -7.200 -8.519 1.00 0.00 O ATOM 786 CB PRO A 51 2.811 -5.831 -6.246 1.00 0.00 C ATOM 787 CG PRO A 51 3.482 -5.924 -4.914 1.00 0.00 C ATOM 788 CD PRO A 51 3.137 -7.279 -4.364 1.00 0.00 C ATOM 0 HA PRO A 51 0.644 -6.206 -6.138 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.481 -6.146 -7.045 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.515 -4.805 -6.465 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.561 -5.807 -5.013 1.00 0.00 H new ATOM 0 HG3 PRO A 51 3.136 -5.134 -4.248 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.850 -8.040 -4.680 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.127 -7.285 -3.274 1.00 0.00 H new ATOM 796 N LYS A 52 1.566 -8.970 -7.144 1.00 0.00 N ATOM 797 CA LYS A 52 1.571 -9.974 -8.205 1.00 0.00 C ATOM 798 C LYS A 52 0.163 -10.434 -8.559 1.00 0.00 C ATOM 799 O LYS A 52 -0.087 -10.933 -9.656 1.00 0.00 O ATOM 800 CB LYS A 52 2.385 -11.186 -7.751 1.00 0.00 C ATOM 801 CG LYS A 52 3.867 -10.897 -7.589 1.00 0.00 C ATOM 802 CD LYS A 52 4.667 -12.172 -7.377 1.00 0.00 C ATOM 803 CE LYS A 52 4.329 -12.847 -6.053 1.00 0.00 C ATOM 804 NZ LYS A 52 5.127 -14.083 -5.846 1.00 0.00 N ATOM 0 H LYS A 52 1.619 -9.362 -6.204 1.00 0.00 H new ATOM 0 HA LYS A 52 2.014 -9.518 -9.090 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.988 -11.545 -6.802 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.257 -11.991 -8.475 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.236 -10.379 -8.474 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.017 -10.228 -6.742 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.470 -12.863 -8.196 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.732 -11.940 -7.404 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.514 -12.153 -5.233 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.267 -13.092 -6.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.500 -14.853 -5.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.589 -14.351 -6.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.851 -13.911 -5.119 1.00 0.00 H new ATOM 818 N GLN A 53 -0.754 -10.241 -7.632 1.00 0.00 N ATOM 819 CA GLN A 53 -2.075 -10.842 -7.721 1.00 0.00 C ATOM 820 C GLN A 53 -3.121 -9.825 -8.160 1.00 0.00 C ATOM 821 O GLN A 53 -3.089 -8.663 -7.757 1.00 0.00 O ATOM 822 CB GLN A 53 -2.430 -11.470 -6.373 1.00 0.00 C ATOM 823 CG GLN A 53 -1.905 -10.675 -5.191 1.00 0.00 C ATOM 824 CD GLN A 53 -1.992 -11.409 -3.876 1.00 0.00 C ATOM 825 OE1 GLN A 53 -2.134 -10.653 -2.804 1.00 0.00 O flip ATOM 826 NE2 GLN A 53 -1.938 -12.632 -3.818 1.00 0.00 N flip ATOM 0 H GLN A 53 -0.609 -9.668 -6.801 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.063 -11.622 -8.483 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -3.514 -11.557 -6.293 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.026 -12.481 -6.332 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.865 -10.407 -5.379 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.466 -9.743 -5.114 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.828 -13.179 -4.672 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.003 -13.103 -2.916 1.00 0.00 H new ATOM 835 N THR A 54 -4.056 -10.281 -8.979 1.00 0.00 N ATOM 836 CA THR A 54 -5.016 -9.398 -9.622 1.00 0.00 C ATOM 837 C THR A 54 -6.088 -8.893 -8.668 1.00 0.00 C ATOM 838 O THR A 54 -6.615 -7.803 -8.870 1.00 0.00 O ATOM 839 CB THR A 54 -5.683 -10.081 -10.826 1.00 0.00 C ATOM 840 OG1 THR A 54 -5.847 -11.479 -10.565 1.00 0.00 O ATOM 841 CG2 THR A 54 -4.862 -9.881 -12.090 1.00 0.00 C ATOM 0 H THR A 54 -4.170 -11.267 -9.215 1.00 0.00 H new ATOM 0 HA THR A 54 -4.443 -8.536 -9.964 1.00 0.00 H new ATOM 0 HB THR A 54 -6.661 -9.625 -10.979 1.00 0.00 H new ATOM 0 HG1 THR A 54 -6.274 -11.908 -11.336 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.356 -10.374 -12.927 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.771 -8.815 -12.300 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.870 -10.310 -11.951 1.00 0.00 H new ATOM 849 N TRP A 55 -6.419 -9.669 -7.637 1.00 0.00 N ATOM 850 CA TRP A 55 -7.374 -9.200 -6.646 1.00 0.00 C ATOM 851 C TRP A 55 -6.818 -7.974 -5.953 1.00 0.00 C ATOM 852 O TRP A 55 -7.550 -7.052 -5.611 1.00 0.00 O ATOM 853 CB TRP A 55 -7.746 -10.298 -5.654 1.00 0.00 C ATOM 854 CG TRP A 55 -6.680 -10.638 -4.682 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.735 -11.575 -4.795 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.478 -10.034 -3.445 1.00 0.00 C ATOM 857 NE1 TRP A 55 -4.954 -11.594 -3.688 1.00 0.00 N ATOM 858 CE2 TRP A 55 -5.394 -10.647 -2.832 1.00 0.00 C ATOM 859 CE3 TRP A 55 -7.121 -9.025 -2.811 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -4.944 -10.265 -1.577 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.700 -8.649 -1.597 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.621 -9.252 -0.975 1.00 0.00 C ATOM 0 H TRP A 55 -6.047 -10.604 -7.471 1.00 0.00 H new ATOM 0 HA TRP A 55 -8.299 -8.924 -7.152 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.635 -9.987 -5.105 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.013 -11.197 -6.210 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.611 -12.226 -5.648 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -4.165 -12.220 -3.528 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.961 -8.531 -3.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -4.101 -10.747 -1.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -7.219 -7.850 -1.087 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.312 -8.913 0.003 1.00 0.00 H new ATOM 873 N VAL A 56 -5.504 -7.961 -5.795 1.00 0.00 N ATOM 874 CA VAL A 56 -4.809 -6.812 -5.260 1.00 0.00 C ATOM 875 C VAL A 56 -4.813 -5.675 -6.266 1.00 0.00 C ATOM 876 O VAL A 56 -5.144 -4.541 -5.923 1.00 0.00 O ATOM 877 CB VAL A 56 -3.362 -7.173 -4.878 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.478 -5.945 -4.837 1.00 0.00 C ATOM 879 CG2 VAL A 56 -3.344 -7.859 -3.537 1.00 0.00 C ATOM 0 H VAL A 56 -4.896 -8.745 -6.034 1.00 0.00 H new ATOM 0 HA VAL A 56 -5.333 -6.490 -4.360 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.970 -7.846 -5.641 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.464 -6.236 -4.564 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.468 -5.471 -5.818 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.865 -5.243 -4.099 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.318 -8.112 -3.272 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.760 -7.192 -2.782 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.941 -8.769 -3.586 1.00 0.00 H new ATOM 889 N LYS A 57 -4.464 -6.000 -7.510 1.00 0.00 N ATOM 890 CA LYS A 57 -4.413 -5.012 -8.586 1.00 0.00 C ATOM 891 C LYS A 57 -5.761 -4.318 -8.750 1.00 0.00 C ATOM 892 O LYS A 57 -5.825 -3.120 -9.030 1.00 0.00 O ATOM 893 CB LYS A 57 -3.982 -5.666 -9.903 1.00 0.00 C ATOM 894 CG LYS A 57 -2.581 -6.257 -9.846 1.00 0.00 C ATOM 895 CD LYS A 57 -2.167 -6.885 -11.169 1.00 0.00 C ATOM 896 CE LYS A 57 -0.719 -7.357 -11.137 1.00 0.00 C ATOM 897 NZ LYS A 57 -0.316 -8.020 -12.409 1.00 0.00 N ATOM 0 H LYS A 57 -4.211 -6.945 -7.798 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.672 -4.259 -8.318 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.691 -6.453 -10.160 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.025 -4.925 -10.701 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.870 -5.476 -9.578 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.538 -7.010 -9.059 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.820 -7.728 -11.392 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.296 -6.160 -11.973 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.065 -6.505 -10.950 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.583 -8.052 -10.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.676 -8.325 -12.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.922 -8.848 -12.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.420 -7.350 -13.198 1.00 0.00 H new ATOM 911 N TYR A 58 -6.831 -5.076 -8.567 1.00 0.00 N ATOM 912 CA TYR A 58 -8.171 -4.527 -8.613 1.00 0.00 C ATOM 913 C TYR A 58 -8.400 -3.553 -7.456 1.00 0.00 C ATOM 914 O TYR A 58 -8.860 -2.426 -7.661 1.00 0.00 O ATOM 915 CB TYR A 58 -9.202 -5.663 -8.578 1.00 0.00 C ATOM 916 CG TYR A 58 -10.579 -5.238 -8.110 1.00 0.00 C ATOM 917 CD1 TYR A 58 -11.301 -4.262 -8.786 1.00 0.00 C ATOM 918 CD2 TYR A 58 -11.151 -5.813 -6.984 1.00 0.00 C ATOM 919 CE1 TYR A 58 -12.553 -3.872 -8.352 1.00 0.00 C ATOM 920 CE2 TYR A 58 -12.404 -5.429 -6.546 1.00 0.00 C ATOM 921 CZ TYR A 58 -13.101 -4.461 -7.231 1.00 0.00 C ATOM 922 OH TYR A 58 -14.347 -4.075 -6.790 1.00 0.00 O ATOM 0 H TYR A 58 -6.793 -6.079 -8.384 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.290 -3.973 -9.544 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.286 -6.093 -9.576 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.835 -6.452 -7.921 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.876 -3.801 -9.665 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.608 -6.573 -6.441 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -13.100 -3.110 -8.887 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.835 -5.888 -5.668 1.00 0.00 H new ATOM 0 HH TYR A 58 -14.585 -4.589 -5.990 1.00 0.00 H new ATOM 932 N ILE A 59 -8.063 -3.988 -6.246 1.00 0.00 N ATOM 933 CA ILE A 59 -8.320 -3.194 -5.055 1.00 0.00 C ATOM 934 C ILE A 59 -7.452 -1.937 -5.036 1.00 0.00 C ATOM 935 O ILE A 59 -7.953 -0.836 -4.816 1.00 0.00 O ATOM 936 CB ILE A 59 -8.091 -4.008 -3.765 1.00 0.00 C ATOM 937 CG1 ILE A 59 -8.971 -5.257 -3.778 1.00 0.00 C ATOM 938 CG2 ILE A 59 -8.401 -3.156 -2.540 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.805 -6.141 -2.568 1.00 0.00 C ATOM 0 H ILE A 59 -7.612 -4.885 -6.067 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.369 -2.899 -5.090 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.045 -4.312 -3.719 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -10.015 -4.952 -3.851 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.745 -5.838 -4.672 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.235 -3.743 -1.637 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.749 -2.283 -2.530 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.441 -2.832 -2.576 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.464 -7.005 -2.655 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.771 -6.479 -2.503 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -9.060 -5.579 -1.669 1.00 0.00 H new ATOM 951 N VAL A 60 -6.155 -2.096 -5.294 1.00 0.00 N ATOM 952 CA VAL A 60 -5.230 -0.966 -5.273 1.00 0.00 C ATOM 953 C VAL A 60 -5.602 0.059 -6.345 1.00 0.00 C ATOM 954 O VAL A 60 -5.377 1.259 -6.176 1.00 0.00 O ATOM 955 CB VAL A 60 -3.757 -1.421 -5.455 1.00 0.00 C ATOM 956 CG1 VAL A 60 -3.548 -2.100 -6.797 1.00 0.00 C ATOM 957 CG2 VAL A 60 -2.798 -0.250 -5.312 1.00 0.00 C ATOM 0 H VAL A 60 -5.723 -2.992 -5.519 1.00 0.00 H new ATOM 0 HA VAL A 60 -5.315 -0.499 -4.292 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.545 -2.143 -4.667 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.506 -2.406 -6.892 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -4.191 -2.977 -6.865 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.796 -1.405 -7.599 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.774 -0.600 -5.444 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -3.026 0.501 -6.068 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.906 0.190 -4.320 1.00 0.00 H new ATOM 967 N ARG A 61 -6.190 -0.413 -7.437 1.00 0.00 N ATOM 968 CA ARG A 61 -6.644 0.474 -8.497 1.00 0.00 C ATOM 969 C ARG A 61 -7.756 1.379 -7.979 1.00 0.00 C ATOM 970 O ARG A 61 -7.741 2.593 -8.208 1.00 0.00 O ATOM 971 CB ARG A 61 -7.127 -0.339 -9.699 1.00 0.00 C ATOM 972 CG ARG A 61 -7.490 0.499 -10.913 1.00 0.00 C ATOM 973 CD ARG A 61 -7.846 -0.388 -12.093 1.00 0.00 C ATOM 974 NE ARG A 61 -6.742 -1.274 -12.467 1.00 0.00 N ATOM 975 CZ ARG A 61 -6.897 -2.517 -12.929 1.00 0.00 C ATOM 976 NH1 ARG A 61 -8.109 -3.054 -13.034 1.00 0.00 N ATOM 977 NH2 ARG A 61 -5.830 -3.221 -13.277 1.00 0.00 N ATOM 0 H ARG A 61 -6.363 -1.403 -7.610 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.810 1.097 -8.818 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.348 -1.048 -9.981 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.998 -0.924 -9.402 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.332 1.149 -10.674 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -6.653 1.146 -11.178 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.723 -0.986 -11.845 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.116 0.235 -12.946 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.791 -0.918 -12.368 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.931 -2.515 -12.760 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.217 -4.004 -13.388 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -4.899 -2.813 -13.191 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -5.939 -4.171 -13.631 1.00 0.00 H new ATOM 991 N LEU A 62 -8.705 0.791 -7.259 1.00 0.00 N ATOM 992 CA LEU A 62 -9.803 1.556 -6.680 1.00 0.00 C ATOM 993 C LEU A 62 -9.309 2.441 -5.540 1.00 0.00 C ATOM 994 O LEU A 62 -9.858 3.512 -5.292 1.00 0.00 O ATOM 995 CB LEU A 62 -10.922 0.637 -6.188 1.00 0.00 C ATOM 996 CG LEU A 62 -11.683 -0.105 -7.288 1.00 0.00 C ATOM 997 CD1 LEU A 62 -12.883 -0.834 -6.705 1.00 0.00 C ATOM 998 CD2 LEU A 62 -12.121 0.851 -8.390 1.00 0.00 C ATOM 0 H LEU A 62 -8.736 -0.209 -7.063 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.207 2.194 -7.466 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -10.494 -0.097 -5.505 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -11.633 1.231 -5.613 1.00 0.00 H new ATOM 0 HG LEU A 62 -11.010 -0.841 -7.728 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -13.413 -1.357 -7.501 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -12.544 -1.555 -5.961 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -13.553 -0.114 -6.235 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -12.660 0.297 -9.159 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -12.773 1.616 -7.970 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -11.244 1.324 -8.831 1.00 0.00 H new ATOM 1010 N LEU A 63 -8.273 1.979 -4.850 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.667 2.747 -3.771 1.00 0.00 C ATOM 1012 C LEU A 63 -6.954 3.985 -4.298 1.00 0.00 C ATOM 1013 O LEU A 63 -6.956 5.034 -3.655 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.684 1.892 -2.983 1.00 0.00 C ATOM 1015 CG LEU A 63 -7.218 1.325 -1.671 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -7.757 2.436 -0.784 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -8.279 0.274 -1.927 1.00 0.00 C ATOM 0 H LEU A 63 -7.835 1.074 -5.020 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.474 3.066 -3.112 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.362 1.063 -3.614 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.799 2.491 -2.767 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.391 0.845 -1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.133 2.009 0.146 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.959 3.144 -0.562 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.567 2.952 -1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.643 -0.114 -0.976 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -9.107 0.720 -2.478 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -7.851 -0.540 -2.511 1.00 0.00 H new ATOM 1029 N SER A 64 -6.332 3.851 -5.460 1.00 0.00 N ATOM 1030 CA SER A 64 -5.596 4.952 -6.051 1.00 0.00 C ATOM 1031 C SER A 64 -6.549 5.983 -6.636 1.00 0.00 C ATOM 1032 O SER A 64 -6.359 7.188 -6.464 1.00 0.00 O ATOM 1033 CB SER A 64 -4.657 4.433 -7.137 1.00 0.00 C ATOM 1034 OG SER A 64 -3.810 3.415 -6.625 1.00 0.00 O ATOM 0 H SER A 64 -6.324 2.992 -6.009 1.00 0.00 H new ATOM 0 HA SER A 64 -5.007 5.431 -5.269 1.00 0.00 H new ATOM 0 HB2 SER A 64 -5.239 4.043 -7.972 1.00 0.00 H new ATOM 0 HB3 SER A 64 -4.054 5.254 -7.525 1.00 0.00 H new ATOM 0 HG SER A 64 -4.314 2.578 -6.550 1.00 0.00 H new