USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 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 14 ASN : amide:sc= -4.4 K(o=-3.7,f=-7.4!) USER MOD Set 1.2: A 46 LYS NZ :NH3+ 169:sc= 0.658 (180deg=0) USER MOD Set 2.1: A 2 SER OG : rot -167:sc= -1.62! USER MOD Set 2.2: A 13 TYR OH : rot 156:sc= -3.72 USER MOD Single : A 6 ASN :FLIP amide:sc= -1.91 F(o=-2.5,f=-1.9) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.105 USER MOD Single : A 11 ASN : amide:sc= -0.385 X(o=-0.39,f=-0.085) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 74:sc= 0.116 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -80:sc= -3.08! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 68:sc= 0.414 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0495 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= -2.52 USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 -4.763 2.667 -1.901 1.00 0.00 N ATOM 26 CA SER A 2 -3.409 2.976 -1.480 1.00 0.00 C ATOM 27 C SER A 2 -2.418 2.687 -2.598 1.00 0.00 C ATOM 28 O SER A 2 -2.763 2.070 -3.604 1.00 0.00 O ATOM 29 CB SER A 2 -3.044 2.176 -0.233 1.00 0.00 C ATOM 30 OG SER A 2 -2.752 3.034 0.855 1.00 0.00 O ATOM 0 HA SER A 2 -3.360 4.039 -1.242 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.868 1.514 0.033 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.182 1.543 -0.443 1.00 0.00 H new ATOM 0 HG SER A 2 -2.331 2.518 1.574 1.00 0.00 H new ATOM 36 N CYS A 3 -1.181 3.122 -2.402 1.00 0.00 N ATOM 37 CA CYS A 3 -0.127 2.899 -3.379 1.00 0.00 C ATOM 38 C CYS A 3 0.885 1.931 -2.798 1.00 0.00 C ATOM 39 O CYS A 3 1.029 1.851 -1.581 1.00 0.00 O ATOM 40 CB CYS A 3 0.551 4.219 -3.755 1.00 0.00 C ATOM 41 SG CYS A 3 -0.517 5.374 -4.679 1.00 0.00 S ATOM 0 H CYS A 3 -0.883 3.633 -1.571 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.559 2.476 -4.286 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.895 4.710 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.436 4.002 -4.354 1.00 0.00 H new ATOM 46 N CYS A 4 1.573 1.183 -3.650 1.00 0.00 N ATOM 47 CA CYS A 4 2.546 0.218 -3.157 1.00 0.00 C ATOM 48 C CYS A 4 3.772 0.138 -4.054 1.00 0.00 C ATOM 49 O CYS A 4 3.997 -0.881 -4.693 1.00 0.00 O ATOM 50 CB CYS A 4 1.894 -1.158 -3.025 1.00 0.00 C ATOM 51 SG CYS A 4 1.313 -1.545 -1.344 1.00 0.00 S ATOM 0 H CYS A 4 1.479 1.223 -4.665 1.00 0.00 H new ATOM 0 HA CYS A 4 2.882 0.556 -2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.050 -1.216 -3.712 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.610 -1.919 -3.335 1.00 0.00 H new ATOM 56 N PRO A 5 4.568 1.226 -4.104 1.00 0.00 N ATOM 57 CA PRO A 5 5.794 1.354 -4.913 1.00 0.00 C ATOM 58 C PRO A 5 6.637 0.080 -5.064 1.00 0.00 C ATOM 59 O PRO A 5 7.857 0.162 -5.201 1.00 0.00 O ATOM 60 CB PRO A 5 6.585 2.393 -4.131 1.00 0.00 C ATOM 61 CG PRO A 5 5.550 3.300 -3.567 1.00 0.00 C ATOM 62 CD PRO A 5 4.309 2.466 -3.363 1.00 0.00 C ATOM 0 HA PRO A 5 5.540 1.604 -5.943 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.179 1.930 -3.343 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.278 2.933 -4.776 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.886 3.732 -2.624 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.352 4.130 -4.245 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.135 2.267 -2.306 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.423 2.976 -3.741 1.00 0.00 H new ATOM 70 N ASN A 6 5.998 -1.078 -5.060 1.00 0.00 N ATOM 71 CA ASN A 6 6.695 -2.343 -5.215 1.00 0.00 C ATOM 72 C ASN A 6 5.702 -3.492 -5.123 1.00 0.00 C ATOM 73 O ASN A 6 4.978 -3.610 -4.136 1.00 0.00 O ATOM 74 CB ASN A 6 7.776 -2.499 -4.142 1.00 0.00 C ATOM 75 CG ASN A 6 9.158 -2.146 -4.655 1.00 0.00 C ATOM 76 OD1 ASN A 6 9.770 -1.132 -4.054 1.00 0.00 O flip ATOM 77 ND2 ASN A 6 9.670 -2.777 -5.580 1.00 0.00 N flip ATOM 0 H ASN A 6 4.988 -1.167 -4.950 1.00 0.00 H new ATOM 0 HA ASN A 6 7.176 -2.358 -6.193 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.534 -1.862 -3.292 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.778 -3.527 -3.780 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.163 -3.549 -6.013 1.00 0.00 H new ATOM 0 HD22 ASN A 6 10.601 -2.527 -5.914 1.00 0.00 H new ATOM 84 N THR A 7 5.664 -4.343 -6.145 1.00 0.00 N ATOM 85 CA THR A 7 4.749 -5.478 -6.134 1.00 0.00 C ATOM 86 C THR A 7 4.925 -6.257 -4.839 1.00 0.00 C ATOM 87 O THR A 7 3.957 -6.732 -4.239 1.00 0.00 O ATOM 88 CB THR A 7 4.988 -6.386 -7.343 1.00 0.00 C ATOM 89 OG1 THR A 7 4.454 -7.678 -7.114 1.00 0.00 O ATOM 90 CG2 THR A 7 6.451 -6.550 -7.696 1.00 0.00 C ATOM 0 H THR A 7 6.247 -4.270 -6.979 1.00 0.00 H new ATOM 0 HA THR A 7 3.726 -5.106 -6.195 1.00 0.00 H new ATOM 0 HB THR A 7 4.486 -5.891 -8.175 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.616 -8.243 -7.899 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.545 -7.206 -8.562 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.880 -5.576 -7.930 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.983 -6.987 -6.851 1.00 0.00 H new ATOM 98 N THR A 8 6.175 -6.348 -4.394 1.00 0.00 N ATOM 99 CA THR A 8 6.490 -7.029 -3.150 1.00 0.00 C ATOM 100 C THR A 8 5.787 -6.329 -1.996 1.00 0.00 C ATOM 101 O THR A 8 5.389 -6.963 -1.022 1.00 0.00 O ATOM 102 CB THR A 8 8.000 -7.054 -2.916 1.00 0.00 C ATOM 103 OG1 THR A 8 8.572 -5.789 -3.195 1.00 0.00 O ATOM 104 CG2 THR A 8 8.718 -8.081 -3.766 1.00 0.00 C ATOM 0 H THR A 8 6.983 -5.958 -4.879 1.00 0.00 H new ATOM 0 HA THR A 8 6.141 -8.060 -3.212 1.00 0.00 H new ATOM 0 HB THR A 8 8.127 -7.320 -1.867 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.539 -5.825 -3.038 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.786 -8.048 -3.552 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.333 -9.075 -3.538 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.552 -7.861 -4.821 1.00 0.00 H new ATOM 112 N GLY A 9 5.604 -5.015 -2.133 1.00 0.00 N ATOM 113 CA GLY A 9 4.914 -4.257 -1.115 1.00 0.00 C ATOM 114 C GLY A 9 3.424 -4.415 -1.267 1.00 0.00 C ATOM 115 O GLY A 9 2.689 -4.488 -0.284 1.00 0.00 O ATOM 0 H GLY A 9 5.923 -4.468 -2.933 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.224 -4.596 -0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.185 -3.204 -1.190 1.00 0.00 H new ATOM 119 N ARG A 10 2.985 -4.499 -2.519 1.00 0.00 N ATOM 120 CA ARG A 10 1.579 -4.684 -2.826 1.00 0.00 C ATOM 121 C ARG A 10 1.078 -5.969 -2.197 1.00 0.00 C ATOM 122 O ARG A 10 -0.063 -6.050 -1.751 1.00 0.00 O ATOM 123 CB ARG A 10 1.365 -4.719 -4.336 1.00 0.00 C ATOM 124 CG ARG A 10 0.198 -3.875 -4.781 1.00 0.00 C ATOM 125 CD ARG A 10 -1.052 -4.713 -4.953 1.00 0.00 C ATOM 126 NE ARG A 10 -1.745 -4.348 -6.170 1.00 0.00 N ATOM 127 CZ ARG A 10 -2.893 -4.889 -6.572 1.00 0.00 C ATOM 128 NH1 ARG A 10 -3.482 -5.828 -5.841 1.00 0.00 N ATOM 129 NH2 ARG A 10 -3.454 -4.488 -7.704 1.00 0.00 N ATOM 0 H ARG A 10 3.590 -4.441 -3.338 1.00 0.00 H new ATOM 0 HA ARG A 10 1.017 -3.845 -2.416 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.270 -4.371 -4.835 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.203 -5.750 -4.652 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.014 -3.089 -4.048 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.441 -3.382 -5.722 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.787 -5.770 -4.982 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.711 -4.573 -4.096 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.326 -3.628 -6.759 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.055 -6.137 -4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.362 -6.240 -6.153 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.006 -3.765 -8.267 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.334 -4.902 -8.012 1.00 0.00 H new ATOM 143 N ASN A 11 1.949 -6.967 -2.154 1.00 0.00 N ATOM 144 CA ASN A 11 1.608 -8.247 -1.570 1.00 0.00 C ATOM 145 C ASN A 11 1.408 -8.120 -0.070 1.00 0.00 C ATOM 146 O ASN A 11 0.306 -8.315 0.423 1.00 0.00 O ATOM 147 CB ASN A 11 2.709 -9.256 -1.873 1.00 0.00 C ATOM 148 CG ASN A 11 2.671 -9.748 -3.307 1.00 0.00 C ATOM 149 OD1 ASN A 11 1.639 -10.214 -3.790 1.00 0.00 O ATOM 150 ND2 ASN A 11 3.802 -9.645 -3.997 1.00 0.00 N ATOM 0 H ASN A 11 2.900 -6.910 -2.519 1.00 0.00 H new ATOM 0 HA ASN A 11 0.671 -8.593 -2.007 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.679 -8.800 -1.675 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.613 -10.107 -1.198 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.838 -9.959 -4.967 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.634 -9.252 -3.557 1.00 0.00 H new ATOM 157 N ILE A 12 2.471 -7.791 0.653 1.00 0.00 N ATOM 158 CA ILE A 12 2.376 -7.652 2.100 1.00 0.00 C ATOM 159 C ILE A 12 1.315 -6.641 2.492 1.00 0.00 C ATOM 160 O ILE A 12 0.552 -6.879 3.416 1.00 0.00 O ATOM 161 CB ILE A 12 3.725 -7.255 2.736 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.739 -8.382 2.562 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.553 -6.921 4.214 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.641 -8.187 1.371 1.00 0.00 C ATOM 0 H ILE A 12 3.399 -7.617 0.267 1.00 0.00 H new ATOM 0 HA ILE A 12 2.092 -8.633 2.482 1.00 0.00 H new ATOM 0 HB ILE A 12 4.095 -6.364 2.228 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.348 -8.457 3.463 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.208 -9.328 2.457 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.518 -6.644 4.639 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.857 -6.088 4.320 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.161 -7.791 4.740 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.339 -9.022 1.302 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.040 -8.141 0.463 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.198 -7.257 1.485 1.00 0.00 H new ATOM 176 N TYR A 13 1.265 -5.521 1.789 1.00 0.00 N ATOM 177 CA TYR A 13 0.284 -4.497 2.088 1.00 0.00 C ATOM 178 C TYR A 13 -1.128 -5.032 1.891 1.00 0.00 C ATOM 179 O TYR A 13 -2.003 -4.850 2.744 1.00 0.00 O ATOM 180 CB TYR A 13 0.526 -3.283 1.197 1.00 0.00 C ATOM 181 CG TYR A 13 0.027 -1.985 1.781 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.332 -1.710 1.842 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.912 -1.031 2.265 1.00 0.00 C ATOM 184 CE1 TYR A 13 -1.796 -0.520 2.369 1.00 0.00 C ATOM 185 CE2 TYR A 13 0.455 0.160 2.792 1.00 0.00 C ATOM 186 CZ TYR A 13 -0.898 0.409 2.843 1.00 0.00 C ATOM 187 OH TYR A 13 -1.354 1.596 3.366 1.00 0.00 O ATOM 0 H TYR A 13 1.889 -5.301 1.013 1.00 0.00 H new ATOM 0 HA TYR A 13 0.388 -4.200 3.132 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.595 -3.195 1.003 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.040 -3.448 0.236 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.038 -2.438 1.471 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.974 -1.224 2.229 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.857 -0.320 2.409 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.156 0.893 3.163 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.683 1.962 3.980 1.00 0.00 H new ATOM 197 N ASN A 14 -1.342 -5.695 0.763 1.00 0.00 N ATOM 198 CA ASN A 14 -2.635 -6.256 0.442 1.00 0.00 C ATOM 199 C ASN A 14 -3.010 -7.378 1.408 1.00 0.00 C ATOM 200 O ASN A 14 -4.068 -7.325 2.041 1.00 0.00 O ATOM 201 CB ASN A 14 -2.635 -6.754 -0.997 1.00 0.00 C ATOM 202 CG ASN A 14 -2.856 -5.630 -1.999 1.00 0.00 C ATOM 203 OD1 ASN A 14 -3.648 -5.765 -2.930 1.00 0.00 O ATOM 204 ND2 ASN A 14 -2.152 -4.511 -1.814 1.00 0.00 N ATOM 0 H ASN A 14 -0.627 -5.855 0.054 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.388 -5.475 0.547 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.685 -7.245 -1.209 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.416 -7.505 -1.119 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.261 -3.728 -2.458 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.505 -4.439 -1.029 1.00 0.00 H new ATOM 211 N THR A 15 -2.152 -8.395 1.539 1.00 0.00 N ATOM 212 CA THR A 15 -2.456 -9.492 2.455 1.00 0.00 C ATOM 213 C THR A 15 -2.544 -8.972 3.881 1.00 0.00 C ATOM 214 O THR A 15 -3.427 -9.364 4.642 1.00 0.00 O ATOM 215 CB THR A 15 -1.424 -10.615 2.360 1.00 0.00 C ATOM 216 OG1 THR A 15 -1.527 -11.482 3.476 1.00 0.00 O ATOM 217 CG2 THR A 15 0.005 -10.130 2.296 1.00 0.00 C ATOM 0 H THR A 15 -1.268 -8.480 1.038 1.00 0.00 H new ATOM 0 HA THR A 15 -3.420 -9.910 2.164 1.00 0.00 H new ATOM 0 HB THR A 15 -1.653 -11.129 1.426 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.860 -12.196 3.398 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.677 -10.986 2.230 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.136 -9.497 1.418 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.235 -9.556 3.194 1.00 0.00 H new ATOM 225 N CYS A 16 -1.642 -8.063 4.233 1.00 0.00 N ATOM 226 CA CYS A 16 -1.644 -7.465 5.560 1.00 0.00 C ATOM 227 C CYS A 16 -3.040 -6.951 5.878 1.00 0.00 C ATOM 228 O CYS A 16 -3.635 -7.311 6.894 1.00 0.00 O ATOM 229 CB CYS A 16 -0.624 -6.327 5.612 1.00 0.00 C ATOM 230 SG CYS A 16 -0.867 -5.125 6.956 1.00 0.00 S ATOM 0 H CYS A 16 -0.902 -7.725 3.618 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.367 -8.212 6.304 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.372 -6.758 5.709 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.650 -5.794 4.661 1.00 0.00 H new ATOM 235 N ARG A 17 -3.568 -6.125 4.979 1.00 0.00 N ATOM 236 CA ARG A 17 -4.906 -5.583 5.145 1.00 0.00 C ATOM 237 C ARG A 17 -5.926 -6.715 5.191 1.00 0.00 C ATOM 238 O ARG A 17 -6.919 -6.645 5.915 1.00 0.00 O ATOM 239 CB ARG A 17 -5.236 -4.628 3.995 1.00 0.00 C ATOM 240 CG ARG A 17 -5.154 -3.160 4.379 1.00 0.00 C ATOM 241 CD ARG A 17 -6.503 -2.627 4.833 1.00 0.00 C ATOM 242 NE ARG A 17 -7.283 -2.092 3.718 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.463 -1.494 3.860 1.00 0.00 C ATOM 244 NH1 ARG A 17 -9.004 -1.352 5.064 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.106 -1.035 2.793 1.00 0.00 N ATOM 0 H ARG A 17 -3.089 -5.819 4.132 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.947 -5.030 6.084 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.551 -4.817 3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.241 -4.844 3.632 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.423 -3.032 5.178 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.800 -2.579 3.527 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.064 -3.426 5.318 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.352 -1.846 5.578 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.900 -2.182 2.777 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.515 -1.702 5.888 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.909 -0.893 5.166 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.695 -1.141 1.865 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.011 -0.576 2.901 1.00 0.00 H new ATOM 259 N LEU A 18 -5.665 -7.764 4.414 1.00 0.00 N ATOM 260 CA LEU A 18 -6.548 -8.918 4.365 1.00 0.00 C ATOM 261 C LEU A 18 -6.643 -9.582 5.737 1.00 0.00 C ATOM 262 O LEU A 18 -7.599 -10.302 6.024 1.00 0.00 O ATOM 263 CB LEU A 18 -6.050 -9.908 3.294 1.00 0.00 C ATOM 264 CG LEU A 18 -5.446 -11.213 3.816 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.532 -12.140 4.347 1.00 0.00 C ATOM 266 CD2 LEU A 18 -4.641 -11.906 2.725 1.00 0.00 C ATOM 0 H LEU A 18 -4.846 -7.835 3.810 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.551 -8.591 4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.886 -10.154 2.639 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.302 -9.404 2.682 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.774 -10.969 4.639 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.078 -13.061 4.712 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.063 -11.649 5.163 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.234 -12.374 3.547 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.220 -12.832 3.116 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.292 -12.132 1.880 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.834 -11.251 2.396 1.00 0.00 H new ATOM 278 N GLY A 19 -5.649 -9.332 6.580 1.00 0.00 N ATOM 279 CA GLY A 19 -5.642 -9.909 7.908 1.00 0.00 C ATOM 280 C GLY A 19 -5.923 -8.881 8.983 1.00 0.00 C ATOM 281 O GLY A 19 -5.571 -9.079 10.146 1.00 0.00 O ATOM 0 H GLY A 19 -4.847 -8.739 6.366 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.389 -10.701 7.962 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.673 -10.372 8.095 1.00 0.00 H new ATOM 285 N GLY A 20 -6.559 -7.779 8.597 1.00 0.00 N ATOM 286 CA GLY A 20 -6.871 -6.737 9.553 1.00 0.00 C ATOM 287 C GLY A 20 -5.633 -6.010 10.038 1.00 0.00 C ATOM 288 O GLY A 20 -5.332 -6.005 11.231 1.00 0.00 O ATOM 0 H GLY A 20 -6.862 -7.591 7.641 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.554 -6.021 9.096 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.390 -7.174 10.406 1.00 0.00 H new ATOM 292 N GLY A 21 -4.920 -5.389 9.106 1.00 0.00 N ATOM 293 CA GLY A 21 -3.722 -4.655 9.444 1.00 0.00 C ATOM 294 C GLY A 21 -3.746 -3.261 8.863 1.00 0.00 C ATOM 295 O GLY A 21 -3.913 -3.085 7.656 1.00 0.00 O ATOM 0 H GLY A 21 -5.156 -5.383 8.114 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.623 -4.597 10.528 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.849 -5.191 9.072 1.00 0.00 H new ATOM 299 N SER A 22 -3.592 -2.267 9.727 1.00 0.00 N ATOM 300 CA SER A 22 -3.606 -0.867 9.311 1.00 0.00 C ATOM 301 C SER A 22 -2.821 -0.669 8.024 1.00 0.00 C ATOM 302 O SER A 22 -1.908 -1.431 7.718 1.00 0.00 O ATOM 303 CB SER A 22 -3.035 0.030 10.407 1.00 0.00 C ATOM 304 OG SER A 22 -2.904 -0.671 11.632 1.00 0.00 O ATOM 0 H SER A 22 -3.455 -2.404 10.728 1.00 0.00 H new ATOM 0 HA SER A 22 -4.644 -0.589 9.131 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.062 0.410 10.098 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.685 0.894 10.548 1.00 0.00 H new ATOM 0 HG SER A 22 -2.145 -1.289 11.576 1.00 0.00 H new ATOM 310 N ARG A 23 -3.188 0.358 7.278 1.00 0.00 N ATOM 311 CA ARG A 23 -2.527 0.661 6.020 1.00 0.00 C ATOM 312 C ARG A 23 -1.071 1.039 6.251 1.00 0.00 C ATOM 313 O ARG A 23 -0.187 0.667 5.479 1.00 0.00 O ATOM 314 CB ARG A 23 -3.263 1.794 5.307 1.00 0.00 C ATOM 315 CG ARG A 23 -4.008 1.347 4.059 1.00 0.00 C ATOM 316 CD ARG A 23 -5.480 1.724 4.120 1.00 0.00 C ATOM 317 NE ARG A 23 -6.017 2.048 2.800 1.00 0.00 N ATOM 318 CZ ARG A 23 -6.257 1.143 1.854 1.00 0.00 C ATOM 319 NH1 ARG A 23 -6.008 -0.140 2.076 1.00 0.00 N ATOM 320 NH2 ARG A 23 -6.746 1.524 0.681 1.00 0.00 N ATOM 0 H ARG A 23 -3.943 0.999 7.522 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.550 -0.230 5.392 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.972 2.248 6.000 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.545 2.567 5.034 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.552 1.802 3.180 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.913 0.267 3.945 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.048 0.899 4.550 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.608 2.579 4.783 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.220 3.026 2.591 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.631 -0.438 2.975 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.194 -0.829 1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.938 2.510 0.504 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.930 0.831 -0.044 1.00 0.00 H new ATOM 334 N GLU A 24 -0.839 1.790 7.314 1.00 0.00 N ATOM 335 CA GLU A 24 0.501 2.245 7.662 1.00 0.00 C ATOM 336 C GLU A 24 1.379 1.104 8.168 1.00 0.00 C ATOM 337 O GLU A 24 2.580 1.078 7.900 1.00 0.00 O ATOM 338 CB GLU A 24 0.421 3.357 8.708 1.00 0.00 C ATOM 339 CG GLU A 24 -0.818 4.227 8.568 1.00 0.00 C ATOM 340 CD GLU A 24 -0.676 5.566 9.262 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.452 6.100 9.297 1.00 0.00 O ATOM 342 OE2 GLU A 24 -1.693 6.082 9.771 1.00 0.00 O ATOM 0 H GLU A 24 -1.567 2.101 7.958 1.00 0.00 H new ATOM 0 HA GLU A 24 0.964 2.633 6.755 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.433 2.912 9.703 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.308 3.985 8.629 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.024 4.391 7.510 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.677 3.698 8.981 1.00 0.00 H new ATOM 349 N ARG A 25 0.789 0.167 8.905 1.00 0.00 N ATOM 350 CA ARG A 25 1.549 -0.955 9.441 1.00 0.00 C ATOM 351 C ARG A 25 2.229 -1.733 8.324 1.00 0.00 C ATOM 352 O ARG A 25 3.427 -2.010 8.387 1.00 0.00 O ATOM 353 CB ARG A 25 0.639 -1.881 10.250 1.00 0.00 C ATOM 354 CG ARG A 25 1.389 -2.981 10.983 1.00 0.00 C ATOM 355 CD ARG A 25 1.666 -2.598 12.428 1.00 0.00 C ATOM 356 NE ARG A 25 0.484 -2.753 13.273 1.00 0.00 N ATOM 357 CZ ARG A 25 0.526 -2.829 14.601 1.00 0.00 C ATOM 358 NH1 ARG A 25 1.688 -2.763 15.240 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.596 -2.969 15.293 1.00 0.00 N ATOM 0 H ARG A 25 -0.203 0.163 9.142 1.00 0.00 H new ATOM 0 HA ARG A 25 2.320 -0.556 10.101 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.082 -1.287 10.975 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.092 -2.335 9.580 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.806 -3.902 10.955 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.330 -3.184 10.472 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.474 -3.217 12.818 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.008 -1.564 12.470 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.427 -2.806 12.818 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.554 -2.653 14.713 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.714 -2.822 16.258 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.492 -3.019 14.808 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.564 -3.027 16.311 1.00 0.00 H new ATOM 373 N CYS A 26 1.465 -2.070 7.295 1.00 0.00 N ATOM 374 CA CYS A 26 2.008 -2.802 6.157 1.00 0.00 C ATOM 375 C CYS A 26 2.935 -1.898 5.359 1.00 0.00 C ATOM 376 O CYS A 26 3.946 -2.344 4.815 1.00 0.00 O ATOM 377 CB CYS A 26 0.901 -3.352 5.247 1.00 0.00 C ATOM 378 SG CYS A 26 -0.774 -3.354 5.973 1.00 0.00 S ATOM 0 H CYS A 26 0.472 -1.850 7.223 1.00 0.00 H new ATOM 0 HA CYS A 26 2.567 -3.653 6.546 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.881 -2.763 4.330 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.158 -4.373 4.965 1.00 0.00 H new ATOM 383 N ALA A 27 2.582 -0.618 5.302 1.00 0.00 N ATOM 384 CA ALA A 27 3.379 0.366 4.580 1.00 0.00 C ATOM 385 C ALA A 27 4.823 0.353 5.066 1.00 0.00 C ATOM 386 O ALA A 27 5.753 0.191 4.274 1.00 0.00 O ATOM 387 CB ALA A 27 2.778 1.755 4.740 1.00 0.00 C ATOM 0 H ALA A 27 1.747 -0.238 5.748 1.00 0.00 H new ATOM 0 HA ALA A 27 3.372 0.102 3.522 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.384 2.479 4.195 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.763 1.760 4.343 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.756 2.022 5.796 1.00 0.00 H new ATOM 393 N SER A 28 5.007 0.515 6.372 1.00 0.00 N ATOM 394 CA SER A 28 6.340 0.512 6.956 1.00 0.00 C ATOM 395 C SER A 28 6.944 -0.888 6.912 1.00 0.00 C ATOM 396 O SER A 28 8.163 -1.052 6.976 1.00 0.00 O ATOM 397 CB SER A 28 6.289 1.014 8.400 1.00 0.00 C ATOM 398 OG SER A 28 6.016 2.404 8.448 1.00 0.00 O ATOM 0 H SER A 28 4.251 0.650 7.043 1.00 0.00 H new ATOM 0 HA SER A 28 6.970 1.181 6.371 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.521 0.470 8.950 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.239 0.810 8.893 1.00 0.00 H new ATOM 0 HG SER A 28 5.987 2.700 9.382 1.00 0.00 H new ATOM 404 N LEU A 29 6.080 -1.894 6.812 1.00 0.00 N ATOM 405 CA LEU A 29 6.517 -3.283 6.771 1.00 0.00 C ATOM 406 C LEU A 29 7.223 -3.620 5.459 1.00 0.00 C ATOM 407 O LEU A 29 8.283 -4.247 5.464 1.00 0.00 O ATOM 408 CB LEU A 29 5.321 -4.216 6.974 1.00 0.00 C ATOM 409 CG LEU A 29 5.470 -5.221 8.118 1.00 0.00 C ATOM 410 CD1 LEU A 29 4.112 -5.544 8.723 1.00 0.00 C ATOM 411 CD2 LEU A 29 6.154 -6.488 7.629 1.00 0.00 C ATOM 0 H LEU A 29 5.069 -1.771 6.758 1.00 0.00 H new ATOM 0 HA LEU A 29 7.234 -3.426 7.579 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.434 -3.610 7.157 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.147 -4.765 6.049 1.00 0.00 H new ATOM 0 HG LEU A 29 6.093 -4.773 8.892 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.237 -6.260 9.535 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.660 -4.631 9.110 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.465 -5.973 7.957 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.251 -7.191 8.456 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.558 -6.940 6.836 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.143 -6.242 7.244 1.00 0.00 H new ATOM 423 N SER A 30 6.630 -3.222 4.335 1.00 0.00 N ATOM 424 CA SER A 30 7.218 -3.516 3.033 1.00 0.00 C ATOM 425 C SER A 30 7.906 -2.293 2.425 1.00 0.00 C ATOM 426 O SER A 30 9.132 -2.183 2.454 1.00 0.00 O ATOM 427 CB SER A 30 6.157 -4.062 2.075 1.00 0.00 C ATOM 428 OG SER A 30 6.618 -5.238 1.435 1.00 0.00 O ATOM 0 H SER A 30 5.754 -2.701 4.300 1.00 0.00 H new ATOM 0 HA SER A 30 7.982 -4.278 3.188 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.240 -4.276 2.624 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.912 -3.307 1.328 1.00 0.00 H new ATOM 0 HG SER A 30 7.211 -4.996 0.693 1.00 0.00 H new ATOM 434 N GLY A 31 7.115 -1.382 1.869 1.00 0.00 N ATOM 435 CA GLY A 31 7.670 -0.190 1.257 1.00 0.00 C ATOM 436 C GLY A 31 6.717 0.436 0.259 1.00 0.00 C ATOM 437 O GLY A 31 7.123 0.872 -0.817 1.00 0.00 O ATOM 0 H GLY A 31 6.098 -1.448 1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.910 0.537 2.033 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.605 -0.442 0.756 1.00 0.00 H new ATOM 441 N CYS A 32 5.445 0.470 0.627 1.00 0.00 N ATOM 442 CA CYS A 32 4.399 1.031 -0.212 1.00 0.00 C ATOM 443 C CYS A 32 4.312 2.549 -0.024 1.00 0.00 C ATOM 444 O CYS A 32 5.239 3.169 0.497 1.00 0.00 O ATOM 445 CB CYS A 32 3.076 0.378 0.173 1.00 0.00 C ATOM 446 SG CYS A 32 2.991 -1.395 -0.220 1.00 0.00 S ATOM 0 H CYS A 32 5.109 0.108 1.519 1.00 0.00 H new ATOM 0 HA CYS A 32 4.624 0.837 -1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.913 0.512 1.242 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.264 0.894 -0.340 1.00 0.00 H new ATOM 451 N LYS A 33 3.194 3.145 -0.448 1.00 0.00 N ATOM 452 CA LYS A 33 3.001 4.581 -0.319 1.00 0.00 C ATOM 453 C LYS A 33 1.554 4.901 0.041 1.00 0.00 C ATOM 454 O LYS A 33 0.622 4.508 -0.665 1.00 0.00 O ATOM 455 CB LYS A 33 3.387 5.289 -1.619 1.00 0.00 C ATOM 456 CG LYS A 33 4.128 6.597 -1.404 1.00 0.00 C ATOM 457 CD LYS A 33 3.180 7.704 -0.971 1.00 0.00 C ATOM 458 CE LYS A 33 3.306 8.001 0.513 1.00 0.00 C ATOM 459 NZ LYS A 33 3.533 9.450 0.771 1.00 0.00 N ATOM 0 H LYS A 33 2.414 2.651 -0.882 1.00 0.00 H new ATOM 0 HA LYS A 33 3.645 4.940 0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.010 4.622 -2.215 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.484 5.484 -2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.900 6.460 -0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.633 6.887 -2.325 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.391 8.608 -1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.154 7.415 -1.199 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.400 7.678 1.026 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.131 7.424 0.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.614 9.612 1.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.411 9.753 0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.733 9.999 0.396 1.00 0.00 H new ATOM 473 N ILE A 34 1.374 5.609 1.150 1.00 0.00 N ATOM 474 CA ILE A 34 0.047 5.980 1.612 1.00 0.00 C ATOM 475 C ILE A 34 -0.301 7.409 1.201 1.00 0.00 C ATOM 476 O ILE A 34 0.348 8.365 1.624 1.00 0.00 O ATOM 477 CB ILE A 34 -0.068 5.837 3.146 1.00 0.00 C ATOM 478 CG1 ILE A 34 -1.533 5.882 3.573 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.736 6.915 3.858 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.183 4.518 3.618 1.00 0.00 C ATOM 0 H ILE A 34 2.134 5.937 1.746 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.661 5.298 1.141 1.00 0.00 H new ATOM 0 HB ILE A 34 0.347 4.870 3.431 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.603 6.343 4.558 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.086 6.518 2.883 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.637 6.790 4.936 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.786 6.831 3.578 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.362 7.898 3.571 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.223 4.621 3.928 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.143 4.063 2.628 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.653 3.885 4.330 1.00 0.00 H new ATOM 492 N ILE A 35 -1.329 7.548 0.369 1.00 0.00 N ATOM 493 CA ILE A 35 -1.758 8.856 -0.097 1.00 0.00 C ATOM 494 C ILE A 35 -2.580 9.577 0.965 1.00 0.00 C ATOM 495 O ILE A 35 -2.754 9.075 2.076 1.00 0.00 O ATOM 496 CB ILE A 35 -2.590 8.740 -1.388 1.00 0.00 C ATOM 497 CG1 ILE A 35 -3.678 7.664 -1.233 1.00 0.00 C ATOM 498 CG2 ILE A 35 -1.682 8.451 -2.577 1.00 0.00 C ATOM 499 CD1 ILE A 35 -3.400 6.375 -1.981 1.00 0.00 C ATOM 0 H ILE A 35 -1.878 6.769 0.006 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.857 9.433 -0.303 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.091 9.690 -1.573 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.797 7.436 -0.174 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.627 8.073 -1.580 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.283 8.371 -3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -0.961 9.261 -2.690 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.151 7.514 -2.410 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.218 5.674 -1.815 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.312 6.585 -3.047 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.469 5.938 -1.619 1.00 0.00 H new ATOM 511 N SER A 36 -3.086 10.757 0.619 1.00 0.00 N ATOM 512 CA SER A 36 -3.892 11.547 1.544 1.00 0.00 C ATOM 513 C SER A 36 -5.274 11.825 0.960 1.00 0.00 C ATOM 514 O SER A 36 -5.968 12.746 1.392 1.00 0.00 O ATOM 515 CB SER A 36 -3.188 12.866 1.869 1.00 0.00 C ATOM 516 OG SER A 36 -2.353 12.733 3.006 1.00 0.00 O ATOM 0 H SER A 36 -2.952 11.187 -0.296 1.00 0.00 H new ATOM 0 HA SER A 36 -4.014 10.973 2.462 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.593 13.185 1.013 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.931 13.643 2.049 1.00 0.00 H new ATOM 0 HG SER A 36 -1.914 13.589 3.191 1.00 0.00 H new ATOM 522 N ALA A 37 -5.667 11.021 -0.022 1.00 0.00 N ATOM 523 CA ALA A 37 -6.962 11.170 -0.672 1.00 0.00 C ATOM 524 C ALA A 37 -7.107 10.162 -1.803 1.00 0.00 C ATOM 525 O ALA A 37 -8.123 9.475 -1.914 1.00 0.00 O ATOM 526 CB ALA A 37 -7.137 12.588 -1.199 1.00 0.00 C ATOM 0 H ALA A 37 -5.102 10.254 -0.387 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.741 10.979 0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.110 12.679 -1.681 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -7.074 13.294 -0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.352 12.807 -1.923 1.00 0.00 H new ATOM 532 N SER A 38 -6.076 10.078 -2.636 1.00 0.00 N ATOM 533 CA SER A 38 -6.065 9.151 -3.764 1.00 0.00 C ATOM 534 C SER A 38 -4.905 9.456 -4.707 1.00 0.00 C ATOM 535 O SER A 38 -4.338 8.552 -5.322 1.00 0.00 O ATOM 536 CB SER A 38 -7.389 9.215 -4.532 1.00 0.00 C ATOM 537 OG SER A 38 -8.180 8.066 -4.282 1.00 0.00 O ATOM 0 H SER A 38 -5.232 10.644 -2.551 1.00 0.00 H new ATOM 0 HA SER A 38 -5.937 8.144 -3.366 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.939 10.110 -4.240 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.190 9.298 -5.600 1.00 0.00 H new ATOM 0 HG SER A 38 -8.475 8.069 -3.348 1.00 0.00 H new ATOM 543 N THR A 39 -4.561 10.734 -4.820 1.00 0.00 N ATOM 544 CA THR A 39 -3.472 11.158 -5.691 1.00 0.00 C ATOM 545 C THR A 39 -2.152 10.519 -5.271 1.00 0.00 C ATOM 546 O THR A 39 -1.695 10.696 -4.142 1.00 0.00 O ATOM 547 CB THR A 39 -3.341 12.680 -5.673 1.00 0.00 C ATOM 548 OG1 THR A 39 -4.595 13.289 -5.421 1.00 0.00 O ATOM 549 CG2 THR A 39 -2.805 13.252 -6.968 1.00 0.00 C ATOM 0 H THR A 39 -5.021 11.494 -4.319 1.00 0.00 H new ATOM 0 HA THR A 39 -3.705 10.830 -6.704 1.00 0.00 H new ATOM 0 HB THR A 39 -2.629 12.898 -4.877 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.490 14.263 -5.412 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.737 14.337 -6.886 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.815 12.841 -7.165 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.476 12.991 -7.786 1.00 0.00 H new ATOM 557 N CYS A 40 -1.544 9.778 -6.191 1.00 0.00 N ATOM 558 CA CYS A 40 -0.273 9.113 -5.926 1.00 0.00 C ATOM 559 C CYS A 40 0.891 9.959 -6.439 1.00 0.00 C ATOM 560 O CYS A 40 0.807 10.544 -7.519 1.00 0.00 O ATOM 561 CB CYS A 40 -0.255 7.730 -6.585 1.00 0.00 C ATOM 562 SG CYS A 40 0.794 6.507 -5.736 1.00 0.00 S ATOM 0 H CYS A 40 -1.912 9.622 -7.129 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.162 8.991 -4.849 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.275 7.348 -6.629 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.090 7.835 -7.614 1.00 0.00 H new ATOM 567 N PRO A 41 1.995 10.044 -5.667 1.00 0.00 N ATOM 568 CA PRO A 41 3.175 10.830 -6.039 1.00 0.00 C ATOM 569 C PRO A 41 3.478 10.792 -7.545 1.00 0.00 C ATOM 570 O PRO A 41 2.897 11.560 -8.312 1.00 0.00 O ATOM 571 CB PRO A 41 4.284 10.170 -5.216 1.00 0.00 C ATOM 572 CG PRO A 41 3.602 9.700 -3.977 1.00 0.00 C ATOM 573 CD PRO A 41 2.174 9.389 -4.354 1.00 0.00 C ATOM 0 HA PRO A 41 3.050 11.894 -5.837 1.00 0.00 H new ATOM 0 HB2 PRO A 41 4.739 9.341 -5.757 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.081 10.877 -4.986 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.097 8.816 -3.576 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.639 10.465 -3.202 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.004 8.314 -4.419 1.00 0.00 H new ATOM 0 HD3 PRO A 41 1.473 9.779 -3.616 1.00 0.00 H new ATOM 581 N SER A 42 4.381 9.908 -7.973 1.00 0.00 N ATOM 582 CA SER A 42 4.728 9.802 -9.384 1.00 0.00 C ATOM 583 C SER A 42 3.574 9.205 -10.179 1.00 0.00 C ATOM 584 O SER A 42 2.916 9.897 -10.956 1.00 0.00 O ATOM 585 CB SER A 42 5.982 8.944 -9.561 1.00 0.00 C ATOM 586 OG SER A 42 7.136 9.626 -9.099 1.00 0.00 O ATOM 0 H SER A 42 4.881 9.260 -7.364 1.00 0.00 H new ATOM 0 HA SER A 42 4.929 10.805 -9.761 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.866 8.008 -9.015 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.105 8.686 -10.613 1.00 0.00 H new ATOM 0 HG SER A 42 7.924 9.056 -9.221 1.00 0.00 H new ATOM 592 N ASP A 43 3.332 7.915 -9.974 1.00 0.00 N ATOM 593 CA ASP A 43 2.257 7.214 -10.663 1.00 0.00 C ATOM 594 C ASP A 43 2.235 5.740 -10.269 1.00 0.00 C ATOM 595 O ASP A 43 2.069 4.861 -11.116 1.00 0.00 O ATOM 596 CB ASP A 43 2.418 7.352 -12.182 1.00 0.00 C ATOM 597 CG ASP A 43 1.502 8.409 -12.766 1.00 0.00 C ATOM 598 OD1 ASP A 43 0.270 8.202 -12.751 1.00 0.00 O ATOM 599 OD2 ASP A 43 2.015 9.445 -13.239 1.00 0.00 O ATOM 0 H ASP A 43 3.869 7.332 -9.333 1.00 0.00 H new ATOM 0 HA ASP A 43 1.310 7.665 -10.367 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.453 7.604 -12.414 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.210 6.393 -12.655 1.00 0.00 H new ATOM 604 N TYR A 44 2.407 5.474 -8.976 1.00 0.00 N ATOM 605 CA TYR A 44 2.408 4.107 -8.474 1.00 0.00 C ATOM 606 C TYR A 44 1.099 3.787 -7.754 1.00 0.00 C ATOM 607 O TYR A 44 1.048 3.765 -6.525 1.00 0.00 O ATOM 608 CB TYR A 44 3.585 3.894 -7.521 1.00 0.00 C ATOM 609 CG TYR A 44 4.155 2.502 -7.560 1.00 0.00 C ATOM 610 CD1 TYR A 44 3.447 1.428 -7.042 1.00 0.00 C ATOM 611 CD2 TYR A 44 5.413 2.263 -8.100 1.00 0.00 C ATOM 612 CE1 TYR A 44 3.977 0.155 -7.056 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.947 0.990 -8.119 1.00 0.00 C ATOM 614 CZ TYR A 44 5.224 -0.058 -7.592 1.00 0.00 C ATOM 615 OH TYR A 44 5.755 -1.330 -7.610 1.00 0.00 O ATOM 0 H TYR A 44 2.547 6.187 -8.260 1.00 0.00 H new ATOM 0 HA TYR A 44 2.508 3.436 -9.327 1.00 0.00 H new ATOM 0 HB2 TYR A 44 4.373 4.606 -7.767 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.261 4.116 -6.504 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.466 1.591 -6.621 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.981 3.085 -8.511 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.414 -0.671 -6.647 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.925 0.817 -8.544 1.00 0.00 H new ATOM 0 HH TYR A 44 6.643 -1.308 -8.024 1.00 0.00 H new ATOM 625 N PRO A 45 0.018 3.528 -8.509 1.00 0.00 N ATOM 626 CA PRO A 45 -1.292 3.210 -7.931 1.00 0.00 C ATOM 627 C PRO A 45 -1.217 2.108 -6.881 1.00 0.00 C ATOM 628 O PRO A 45 -1.953 2.128 -5.897 1.00 0.00 O ATOM 629 CB PRO A 45 -2.129 2.752 -9.138 1.00 0.00 C ATOM 630 CG PRO A 45 -1.163 2.590 -10.265 1.00 0.00 C ATOM 631 CD PRO A 45 -0.020 3.518 -9.975 1.00 0.00 C ATOM 0 HA PRO A 45 -1.717 4.067 -7.409 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -2.642 1.814 -8.925 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.896 3.486 -9.383 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.818 1.558 -10.337 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.632 2.836 -11.218 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.915 3.156 -10.403 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -0.192 4.514 -10.383 1.00 0.00 H new ATOM 639 N LYS A 46 -0.327 1.149 -7.099 1.00 0.00 N ATOM 640 CA LYS A 46 -0.150 0.040 -6.182 1.00 0.00 C ATOM 641 C LYS A 46 1.077 -0.775 -6.566 1.00 0.00 C ATOM 642 O LYS A 46 1.493 -0.689 -7.740 1.00 0.00 O ATOM 643 CB LYS A 46 -1.383 -0.847 -6.184 1.00 0.00 C ATOM 644 CG LYS A 46 -2.225 -0.718 -4.924 1.00 0.00 C ATOM 645 CD LYS A 46 -2.709 -2.071 -4.431 1.00 0.00 C ATOM 646 CE LYS A 46 -3.819 -1.925 -3.402 1.00 0.00 C ATOM 647 NZ LYS A 46 -4.765 -3.073 -3.438 1.00 0.00 N ATOM 648 OXT LYS A 46 1.606 -1.498 -5.698 1.00 0.00 O ATOM 0 H LYS A 46 0.287 1.121 -7.913 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.005 0.441 -5.179 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.998 -0.599 -7.049 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -1.073 -1.886 -6.300 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.639 -0.234 -4.143 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.082 -0.075 -5.123 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.069 -2.659 -5.275 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.875 -2.619 -3.993 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.383 -1.846 -2.406 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.365 -0.999 -3.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.392 -3.032 -2.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.336 -3.026 -4.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.230 -3.965 -3.424 1.00 0.00 H new