USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 370 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 Single : A 1 ALA N :NH3+ 168:sc= -0.0244 (180deg=-0.217) USER MOD Single : A 3 LYS NZ :NH3+ -142:sc= -2.97! (180deg=-5.11!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -86:sc= 0.0377 USER MOD Single : A 15 GLN : amide:sc= -1.13 K(o=-1.1,f=-3.4!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.948 K(o=-0.95,f=-0.18) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00298 USER MOD Single : A 23 TYR OH : rot 134:sc= -0.295 USER MOD Single : A 24 MET CE :methyl 161:sc= -0.106 (180deg=-0.645) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -1.68 K(o=-1.7,f=-0.66) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -27.556 4.597 0.350 1.00 0.00 N ATOM 2 CA ALA A 1 -26.076 4.730 0.342 1.00 0.00 C ATOM 3 C ALA A 1 -25.547 4.876 -1.081 1.00 0.00 C ATOM 4 O ALA A 1 -24.428 4.460 -1.383 1.00 0.00 O ATOM 5 CB ALA A 1 -25.435 3.529 1.022 1.00 0.00 C ATOM 0 H1 ALA A 1 -27.873 4.298 1.294 1.00 0.00 H new ATOM 0 H2 ALA A 1 -27.988 5.513 0.114 1.00 0.00 H new ATOM 0 H3 ALA A 1 -27.845 3.887 -0.353 1.00 0.00 H new ATOM 0 HA ALA A 1 -25.814 5.632 0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -24.351 3.639 1.009 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -25.781 3.467 2.054 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -25.713 2.619 0.491 1.00 0.00 H new ATOM 11 N ASP A 2 -26.357 5.470 -1.951 1.00 0.00 N ATOM 12 CA ASP A 2 -25.971 5.671 -3.343 1.00 0.00 C ATOM 13 C ASP A 2 -25.666 7.140 -3.617 1.00 0.00 C ATOM 14 O ASP A 2 -24.735 7.464 -4.354 1.00 0.00 O ATOM 15 CB ASP A 2 -27.082 5.188 -4.278 1.00 0.00 C ATOM 16 CG ASP A 2 -27.401 3.716 -4.090 1.00 0.00 C ATOM 17 OD1 ASP A 2 -26.759 3.072 -3.233 1.00 0.00 O ATOM 18 OD2 ASP A 2 -28.295 3.209 -4.800 1.00 0.00 O ATOM 0 H ASP A 2 -27.286 5.821 -1.716 1.00 0.00 H new ATOM 0 HA ASP A 2 -25.068 5.089 -3.530 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -27.982 5.777 -4.102 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -26.784 5.363 -5.312 1.00 0.00 H new ATOM 23 N LYS A 3 -26.457 8.025 -3.018 1.00 0.00 N ATOM 24 CA LYS A 3 -26.274 9.461 -3.197 1.00 0.00 C ATOM 25 C LYS A 3 -26.183 10.162 -1.844 1.00 0.00 C ATOM 26 O LYS A 3 -26.531 9.586 -0.815 1.00 0.00 O ATOM 27 CB LYS A 3 -27.431 10.041 -4.015 1.00 0.00 C ATOM 28 CG LYS A 3 -27.257 11.510 -4.370 1.00 0.00 C ATOM 29 CD LYS A 3 -25.963 11.770 -5.132 1.00 0.00 C ATOM 30 CE LYS A 3 -25.991 11.178 -6.535 1.00 0.00 C ATOM 31 NZ LYS A 3 -25.972 9.689 -6.533 1.00 0.00 N ATOM 0 H LYS A 3 -27.231 7.772 -2.404 1.00 0.00 H new ATOM 0 HA LYS A 3 -25.341 9.627 -3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -27.538 9.465 -4.934 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -28.357 9.920 -3.453 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -28.104 11.839 -4.973 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -27.265 12.106 -3.457 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -25.791 12.844 -5.197 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -25.126 11.346 -4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -26.885 11.525 -7.053 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -25.133 11.547 -7.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -25.384 9.348 -7.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -25.578 9.348 -5.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -26.941 9.329 -6.644 1.00 0.00 H new ATOM 45 N SER A 4 -25.708 11.407 -1.854 1.00 0.00 N ATOM 46 CA SER A 4 -25.566 12.195 -0.629 1.00 0.00 C ATOM 47 C SER A 4 -24.419 11.674 0.230 1.00 0.00 C ATOM 48 O SER A 4 -23.458 12.395 0.498 1.00 0.00 O ATOM 49 CB SER A 4 -26.869 12.191 0.176 1.00 0.00 C ATOM 50 OG SER A 4 -27.950 12.682 -0.598 1.00 0.00 O ATOM 0 H SER A 4 -25.414 11.894 -2.701 1.00 0.00 H new ATOM 0 HA SER A 4 -25.339 13.220 -0.922 1.00 0.00 H new ATOM 0 HB2 SER A 4 -27.089 11.178 0.512 1.00 0.00 H new ATOM 0 HB3 SER A 4 -26.750 12.804 1.069 1.00 0.00 H new ATOM 0 HG SER A 4 -28.770 12.667 -0.061 1.00 0.00 H new ATOM 56 N ASP A 5 -24.522 10.421 0.663 1.00 0.00 N ATOM 57 CA ASP A 5 -23.488 9.809 1.494 1.00 0.00 C ATOM 58 C ASP A 5 -22.313 9.311 0.650 1.00 0.00 C ATOM 59 O ASP A 5 -21.840 8.188 0.831 1.00 0.00 O ATOM 60 CB ASP A 5 -24.077 8.651 2.302 1.00 0.00 C ATOM 61 CG ASP A 5 -25.200 9.097 3.218 1.00 0.00 C ATOM 62 OD1 ASP A 5 -24.947 9.951 4.094 1.00 0.00 O ATOM 63 OD2 ASP A 5 -26.331 8.593 3.059 1.00 0.00 O ATOM 0 H ASP A 5 -25.310 9.809 0.453 1.00 0.00 H new ATOM 0 HA ASP A 5 -23.114 10.573 2.176 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -24.450 7.888 1.619 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -23.289 8.189 2.896 1.00 0.00 H new ATOM 68 N LEU A 6 -21.845 10.150 -0.270 1.00 0.00 N ATOM 69 CA LEU A 6 -20.725 9.791 -1.137 1.00 0.00 C ATOM 70 C LEU A 6 -19.395 9.808 -0.377 1.00 0.00 C ATOM 71 O LEU A 6 -18.346 9.519 -0.950 1.00 0.00 O ATOM 72 CB LEU A 6 -20.643 10.739 -2.340 1.00 0.00 C ATOM 73 CG LEU A 6 -20.117 12.148 -2.042 1.00 0.00 C ATOM 74 CD1 LEU A 6 -20.007 12.955 -3.326 1.00 0.00 C ATOM 75 CD2 LEU A 6 -21.013 12.863 -1.043 1.00 0.00 C ATOM 0 H LEU A 6 -22.223 11.083 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 6 -20.905 8.776 -1.491 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.002 10.284 -3.095 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -21.637 10.827 -2.778 1.00 0.00 H new ATOM 0 HG LEU A 6 -19.125 12.053 -1.601 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -19.632 13.953 -3.098 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -19.320 12.457 -4.011 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.990 13.034 -3.791 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -20.618 13.860 -0.849 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -22.020 12.945 -1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -21.044 12.297 -0.112 1.00 0.00 H new ATOM 87 N GLY A 7 -19.440 10.153 0.908 1.00 0.00 N ATOM 88 CA GLY A 7 -18.226 10.205 1.702 1.00 0.00 C ATOM 89 C GLY A 7 -17.593 8.843 1.903 1.00 0.00 C ATOM 90 O GLY A 7 -16.433 8.750 2.297 1.00 0.00 O ATOM 0 H GLY A 7 -20.293 10.397 1.411 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.508 10.865 1.216 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.453 10.642 2.675 1.00 0.00 H new ATOM 94 N TYR A 8 -18.347 7.784 1.628 1.00 0.00 N ATOM 95 CA TYR A 8 -17.831 6.429 1.781 1.00 0.00 C ATOM 96 C TYR A 8 -16.775 6.136 0.723 1.00 0.00 C ATOM 97 O TYR A 8 -15.677 5.675 1.034 1.00 0.00 O ATOM 98 CB TYR A 8 -18.968 5.409 1.688 1.00 0.00 C ATOM 99 CG TYR A 8 -20.003 5.554 2.780 1.00 0.00 C ATOM 100 CD1 TYR A 8 -19.649 5.433 4.118 1.00 0.00 C ATOM 101 CD2 TYR A 8 -21.333 5.811 2.474 1.00 0.00 C ATOM 102 CE1 TYR A 8 -20.591 5.564 5.120 1.00 0.00 C ATOM 103 CE2 TYR A 8 -22.282 5.944 3.470 1.00 0.00 C ATOM 104 CZ TYR A 8 -21.906 5.820 4.791 1.00 0.00 C ATOM 105 OH TYR A 8 -22.848 5.951 5.786 1.00 0.00 O ATOM 0 H TYR A 8 -19.311 7.837 1.300 1.00 0.00 H new ATOM 0 HA TYR A 8 -17.369 6.348 2.765 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -19.458 5.511 0.719 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -18.548 4.404 1.729 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -18.620 5.233 4.379 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -21.631 5.909 1.440 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -20.299 5.467 6.155 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -23.312 6.144 3.215 1.00 0.00 H new ATOM 0 HH TYR A 8 -23.724 6.130 5.385 1.00 0.00 H new ATOM 115 N THR A 9 -17.116 6.415 -0.527 1.00 0.00 N ATOM 116 CA THR A 9 -16.201 6.194 -1.640 1.00 0.00 C ATOM 117 C THR A 9 -15.191 7.332 -1.751 1.00 0.00 C ATOM 118 O THR A 9 -14.104 7.159 -2.303 1.00 0.00 O ATOM 119 CB THR A 9 -16.980 6.059 -2.949 1.00 0.00 C ATOM 120 OG1 THR A 9 -16.100 5.845 -4.038 1.00 0.00 O ATOM 121 CG2 THR A 9 -17.823 7.273 -3.271 1.00 0.00 C ATOM 0 H THR A 9 -18.023 6.796 -0.797 1.00 0.00 H new ATOM 0 HA THR A 9 -15.658 5.268 -1.451 1.00 0.00 H new ATOM 0 HB THR A 9 -17.642 5.205 -2.804 1.00 0.00 H new ATOM 0 HG1 THR A 9 -16.618 5.760 -4.865 1.00 0.00 H new ATOM 0 HG21 THR A 9 -18.349 7.111 -4.212 1.00 0.00 H new ATOM 0 HG22 THR A 9 -18.548 7.435 -2.473 1.00 0.00 H new ATOM 0 HG23 THR A 9 -17.180 8.149 -3.360 1.00 0.00 H new ATOM 129 N GLY A 10 -15.558 8.499 -1.225 1.00 0.00 N ATOM 130 CA GLY A 10 -14.674 9.649 -1.277 1.00 0.00 C ATOM 131 C GLY A 10 -13.416 9.471 -0.445 1.00 0.00 C ATOM 132 O GLY A 10 -12.485 10.270 -0.545 1.00 0.00 O ATOM 0 H GLY A 10 -16.452 8.667 -0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -14.393 9.838 -2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.212 10.530 -0.927 1.00 0.00 H new ATOM 136 N LEU A 11 -13.385 8.425 0.378 1.00 0.00 N ATOM 137 CA LEU A 11 -12.228 8.157 1.226 1.00 0.00 C ATOM 138 C LEU A 11 -11.059 7.584 0.424 1.00 0.00 C ATOM 139 O LEU A 11 -9.986 7.340 0.975 1.00 0.00 O ATOM 140 CB LEU A 11 -12.606 7.192 2.352 1.00 0.00 C ATOM 141 CG LEU A 11 -13.595 7.745 3.377 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.888 6.709 4.450 1.00 0.00 C ATOM 143 CD2 LEU A 11 -13.056 9.024 4.001 1.00 0.00 C ATOM 0 H LEU A 11 -14.145 7.752 0.475 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.909 9.108 1.654 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.031 6.291 1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.697 6.892 2.873 1.00 0.00 H new ATOM 0 HG LEU A 11 -14.528 7.979 2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -14.594 7.121 5.171 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.318 5.819 3.989 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.963 6.442 4.961 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -13.773 9.404 4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.110 8.815 4.500 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -12.899 9.770 3.222 1.00 0.00 H new ATOM 155 N THR A 12 -11.262 7.371 -0.875 1.00 0.00 N ATOM 156 CA THR A 12 -10.211 6.829 -1.729 1.00 0.00 C ATOM 157 C THR A 12 -9.083 7.839 -1.905 1.00 0.00 C ATOM 158 O THR A 12 -7.925 7.550 -1.604 1.00 0.00 O ATOM 159 CB THR A 12 -10.780 6.436 -3.093 1.00 0.00 C ATOM 160 OG1 THR A 12 -11.389 7.550 -3.722 1.00 0.00 O ATOM 161 CG2 THR A 12 -11.808 5.329 -3.017 1.00 0.00 C ATOM 0 H THR A 12 -12.141 7.565 -1.356 1.00 0.00 H new ATOM 0 HA THR A 12 -9.807 5.939 -1.246 1.00 0.00 H new ATOM 0 HB THR A 12 -9.928 6.076 -3.669 1.00 0.00 H new ATOM 0 HG1 THR A 12 -12.320 7.625 -3.424 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.170 5.100 -4.019 1.00 0.00 H new ATOM 0 HG22 THR A 12 -11.353 4.439 -2.583 1.00 0.00 H new ATOM 0 HG23 THR A 12 -12.643 5.650 -2.394 1.00 0.00 H new ATOM 169 N ASP A 13 -9.427 9.030 -2.386 1.00 0.00 N ATOM 170 CA ASP A 13 -8.438 10.082 -2.590 1.00 0.00 C ATOM 171 C ASP A 13 -7.776 10.446 -1.268 1.00 0.00 C ATOM 172 O ASP A 13 -6.560 10.636 -1.195 1.00 0.00 O ATOM 173 CB ASP A 13 -9.092 11.318 -3.208 1.00 0.00 C ATOM 174 CG ASP A 13 -9.726 11.024 -4.554 1.00 0.00 C ATOM 175 OD1 ASP A 13 -8.995 10.598 -5.474 1.00 0.00 O ATOM 176 OD2 ASP A 13 -10.952 11.221 -4.688 1.00 0.00 O ATOM 0 H ASP A 13 -10.380 9.290 -2.641 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.676 9.712 -3.276 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.852 11.702 -2.528 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.343 12.102 -3.325 1.00 0.00 H new ATOM 181 N GLU A 14 -8.588 10.523 -0.219 1.00 0.00 N ATOM 182 CA GLU A 14 -8.088 10.845 1.108 1.00 0.00 C ATOM 183 C GLU A 14 -7.146 9.756 1.587 1.00 0.00 C ATOM 184 O GLU A 14 -6.139 10.022 2.244 1.00 0.00 O ATOM 185 CB GLU A 14 -9.247 11.014 2.094 1.00 0.00 C ATOM 186 CG GLU A 14 -8.800 11.354 3.506 1.00 0.00 C ATOM 187 CD GLU A 14 -9.964 11.517 4.466 1.00 0.00 C ATOM 188 OE1 GLU A 14 -11.124 11.362 4.026 1.00 0.00 O ATOM 189 OE2 GLU A 14 -9.716 11.800 5.656 1.00 0.00 O ATOM 0 H GLU A 14 -9.595 10.366 -0.264 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.542 11.787 1.054 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.909 11.801 1.732 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.830 10.093 2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -8.139 10.568 3.873 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.219 12.276 3.487 1.00 0.00 H new ATOM 196 N GLN A 15 -7.485 8.531 1.233 1.00 0.00 N ATOM 197 CA GLN A 15 -6.680 7.375 1.599 1.00 0.00 C ATOM 198 C GLN A 15 -5.285 7.489 0.999 1.00 0.00 C ATOM 199 O GLN A 15 -4.282 7.306 1.688 1.00 0.00 O ATOM 200 CB GLN A 15 -7.353 6.083 1.127 1.00 0.00 C ATOM 201 CG GLN A 15 -6.565 4.826 1.459 1.00 0.00 C ATOM 202 CD GLN A 15 -6.347 4.652 2.949 1.00 0.00 C ATOM 203 OE1 GLN A 15 -5.741 5.501 3.603 1.00 0.00 O ATOM 204 NE2 GLN A 15 -6.841 3.546 3.493 1.00 0.00 N ATOM 0 H GLN A 15 -8.318 8.307 0.688 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.593 7.346 2.685 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.341 6.012 1.581 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.501 6.134 0.048 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.094 3.956 1.069 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.599 4.864 0.956 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.337 2.869 2.912 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.725 3.373 4.492 1.00 0.00 H new ATOM 213 N ALA A 16 -5.236 7.803 -0.289 1.00 0.00 N ATOM 214 CA ALA A 16 -3.967 7.956 -0.989 1.00 0.00 C ATOM 215 C ALA A 16 -3.141 9.066 -0.368 1.00 0.00 C ATOM 216 O ALA A 16 -1.926 8.948 -0.208 1.00 0.00 O ATOM 217 CB ALA A 16 -4.203 8.226 -2.467 1.00 0.00 C ATOM 0 H ALA A 16 -6.060 7.957 -0.870 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.409 7.024 -0.894 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.245 8.338 -2.974 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.751 7.392 -2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.783 9.142 -2.582 1.00 0.00 H new ATOM 223 N GLN A 17 -3.822 10.139 -0.017 1.00 0.00 N ATOM 224 CA GLN A 17 -3.180 11.290 0.599 1.00 0.00 C ATOM 225 C GLN A 17 -2.569 10.910 1.944 1.00 0.00 C ATOM 226 O GLN A 17 -1.439 11.290 2.258 1.00 0.00 O ATOM 227 CB GLN A 17 -4.188 12.426 0.784 1.00 0.00 C ATOM 228 CG GLN A 17 -3.593 13.673 1.418 1.00 0.00 C ATOM 229 CD GLN A 17 -4.611 14.784 1.587 1.00 0.00 C ATOM 230 OE1 GLN A 17 -5.618 14.619 2.275 1.00 0.00 O ATOM 231 NE2 GLN A 17 -4.354 15.924 0.957 1.00 0.00 N ATOM 0 H GLN A 17 -4.828 10.240 -0.148 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.382 11.630 -0.062 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.609 12.688 -0.187 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.012 12.072 1.404 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.175 13.417 2.392 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.769 14.031 0.802 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.507 16.017 0.397 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.004 16.706 1.033 1.00 0.00 H new ATOM 240 N GLU A 18 -3.327 10.154 2.733 1.00 0.00 N ATOM 241 CA GLU A 18 -2.870 9.716 4.043 1.00 0.00 C ATOM 242 C GLU A 18 -1.628 8.841 3.916 1.00 0.00 C ATOM 243 O GLU A 18 -0.692 8.959 4.707 1.00 0.00 O ATOM 244 CB GLU A 18 -3.979 8.948 4.764 1.00 0.00 C ATOM 245 CG GLU A 18 -3.585 8.466 6.150 1.00 0.00 C ATOM 246 CD GLU A 18 -4.702 7.713 6.848 1.00 0.00 C ATOM 247 OE1 GLU A 18 -5.788 7.567 6.248 1.00 0.00 O ATOM 248 OE2 GLU A 18 -4.490 7.269 7.996 1.00 0.00 O ATOM 0 H GLU A 18 -4.263 9.833 2.485 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.614 10.600 4.627 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.857 9.588 4.847 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.267 8.089 4.158 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.711 7.819 6.070 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.294 9.322 6.759 1.00 0.00 H new ATOM 255 N LEU A 19 -1.623 7.970 2.913 1.00 0.00 N ATOM 256 CA LEU A 19 -0.492 7.081 2.683 1.00 0.00 C ATOM 257 C LEU A 19 0.721 7.872 2.208 1.00 0.00 C ATOM 258 O LEU A 19 1.854 7.566 2.573 1.00 0.00 O ATOM 259 CB LEU A 19 -0.854 6.009 1.652 1.00 0.00 C ATOM 260 CG LEU A 19 -1.993 5.075 2.064 1.00 0.00 C ATOM 261 CD1 LEU A 19 -2.274 4.061 0.966 1.00 0.00 C ATOM 262 CD2 LEU A 19 -1.658 4.370 3.369 1.00 0.00 C ATOM 0 H LEU A 19 -2.388 7.861 2.248 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.245 6.592 3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.127 6.501 0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.032 5.409 1.448 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.891 5.673 2.217 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.087 3.405 1.276 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.558 4.583 0.052 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.379 3.467 0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.479 3.710 3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.748 3.784 3.243 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.506 5.111 4.154 1.00 0.00 H new ATOM 274 N HIS A 20 0.472 8.894 1.395 1.00 0.00 N ATOM 275 CA HIS A 20 1.544 9.735 0.877 1.00 0.00 C ATOM 276 C HIS A 20 2.278 10.435 2.015 1.00 0.00 C ATOM 277 O HIS A 20 3.503 10.359 2.123 1.00 0.00 O ATOM 278 CB HIS A 20 0.980 10.771 -0.098 1.00 0.00 C ATOM 279 CG HIS A 20 2.025 11.648 -0.715 1.00 0.00 C ATOM 280 ND1 HIS A 20 1.729 12.665 -1.598 1.00 0.00 N ATOM 281 CD2 HIS A 20 3.373 11.656 -0.576 1.00 0.00 C ATOM 282 CE1 HIS A 20 2.847 13.259 -1.975 1.00 0.00 C ATOM 283 NE2 HIS A 20 3.858 12.666 -1.368 1.00 0.00 N ATOM 0 H HIS A 20 -0.462 9.159 1.081 1.00 0.00 H new ATOM 0 HA HIS A 20 2.253 9.098 0.348 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.438 10.254 -0.890 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.258 11.396 0.427 1.00 0.00 H new ATOM 0 HD2 HIS A 20 3.957 10.991 0.043 1.00 0.00 H new ATOM 0 HE1 HIS A 20 2.921 14.088 -2.663 1.00 0.00 H new ATOM 0 HE2 HIS A 20 4.841 12.918 -1.471 1.00 0.00 H new ATOM 292 N SER A 21 1.516 11.116 2.861 1.00 0.00 N ATOM 293 CA SER A 21 2.083 11.837 3.997 1.00 0.00 C ATOM 294 C SER A 21 2.793 10.881 4.951 1.00 0.00 C ATOM 295 O SER A 21 3.889 11.169 5.432 1.00 0.00 O ATOM 296 CB SER A 21 0.988 12.601 4.743 1.00 0.00 C ATOM 297 OG SER A 21 -0.006 11.717 5.232 1.00 0.00 O ATOM 0 H SER A 21 0.501 11.185 2.783 1.00 0.00 H new ATOM 0 HA SER A 21 2.815 12.548 3.613 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.427 13.155 5.573 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.532 13.333 4.077 1.00 0.00 H new ATOM 0 HG SER A 21 -0.694 12.229 5.706 1.00 0.00 H new ATOM 303 N VAL A 22 2.164 9.742 5.217 1.00 0.00 N ATOM 304 CA VAL A 22 2.739 8.742 6.110 1.00 0.00 C ATOM 305 C VAL A 22 3.974 8.113 5.489 1.00 0.00 C ATOM 306 O VAL A 22 4.952 7.844 6.182 1.00 0.00 O ATOM 307 CB VAL A 22 1.721 7.639 6.465 1.00 0.00 C ATOM 308 CG1 VAL A 22 2.333 6.624 7.423 1.00 0.00 C ATOM 309 CG2 VAL A 22 0.462 8.251 7.061 1.00 0.00 C ATOM 0 H VAL A 22 1.256 9.488 4.827 1.00 0.00 H new ATOM 0 HA VAL A 22 3.019 9.258 7.029 1.00 0.00 H new ATOM 0 HB VAL A 22 1.449 7.115 5.548 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.596 5.856 7.659 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.203 6.161 6.956 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.638 7.128 8.340 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.246 7.460 7.306 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.718 8.802 7.966 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.011 8.931 6.338 1.00 0.00 H new ATOM 319 N TYR A 23 3.934 7.881 4.183 1.00 0.00 N ATOM 320 CA TYR A 23 5.074 7.292 3.502 1.00 0.00 C ATOM 321 C TYR A 23 6.285 8.200 3.663 1.00 0.00 C ATOM 322 O TYR A 23 7.366 7.748 4.034 1.00 0.00 O ATOM 323 CB TYR A 23 4.758 7.079 2.018 1.00 0.00 C ATOM 324 CG TYR A 23 5.872 6.409 1.242 1.00 0.00 C ATOM 325 CD1 TYR A 23 7.089 7.048 1.031 1.00 0.00 C ATOM 326 CD2 TYR A 23 5.706 5.131 0.723 1.00 0.00 C ATOM 327 CE1 TYR A 23 8.106 6.434 0.326 1.00 0.00 C ATOM 328 CE2 TYR A 23 6.719 4.510 0.016 1.00 0.00 C ATOM 329 CZ TYR A 23 7.915 5.166 -0.180 1.00 0.00 C ATOM 330 OH TYR A 23 8.926 4.551 -0.882 1.00 0.00 O ATOM 0 H TYR A 23 3.136 8.089 3.583 1.00 0.00 H new ATOM 0 HA TYR A 23 5.294 6.321 3.945 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.855 6.475 1.932 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.540 8.044 1.561 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.242 8.042 1.425 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.770 4.614 0.874 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.045 6.944 0.172 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.574 3.516 -0.381 1.00 0.00 H new ATOM 0 HH TYR A 23 9.027 3.628 -0.569 1.00 0.00 H new ATOM 340 N MET A 24 6.089 9.494 3.414 1.00 0.00 N ATOM 341 CA MET A 24 7.166 10.463 3.568 1.00 0.00 C ATOM 342 C MET A 24 7.481 10.672 5.033 1.00 0.00 C ATOM 343 O MET A 24 8.640 10.625 5.447 1.00 0.00 O ATOM 344 CB MET A 24 6.815 11.790 2.892 1.00 0.00 C ATOM 345 CG MET A 24 7.906 12.841 3.014 1.00 0.00 C ATOM 346 SD MET A 24 9.463 12.316 2.271 1.00 0.00 S ATOM 347 CE MET A 24 8.958 12.055 0.574 1.00 0.00 C ATOM 0 H MET A 24 5.201 9.891 3.107 1.00 0.00 H new ATOM 0 HA MET A 24 8.054 10.066 3.077 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.613 11.608 1.836 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.896 12.180 3.330 1.00 0.00 H new ATOM 0 HG2 MET A 24 7.573 13.762 2.536 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.069 13.069 4.067 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.836 12.060 -0.072 1.00 0.00 H new ATOM 0 HE2 MET A 24 8.450 11.094 0.489 1.00 0.00 H new ATOM 0 HE3 MET A 24 8.280 12.852 0.270 1.00 0.00 H new ATOM 357 N SER A 25 6.438 10.867 5.819 1.00 0.00 N ATOM 358 CA SER A 25 6.589 11.040 7.251 1.00 0.00 C ATOM 359 C SER A 25 7.331 9.837 7.805 1.00 0.00 C ATOM 360 O SER A 25 8.118 9.944 8.745 1.00 0.00 O ATOM 361 CB SER A 25 5.225 11.183 7.927 1.00 0.00 C ATOM 362 OG SER A 25 5.364 11.356 9.326 1.00 0.00 O ATOM 0 H SER A 25 5.474 10.910 5.488 1.00 0.00 H new ATOM 0 HA SER A 25 7.154 11.950 7.452 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.693 12.035 7.503 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.621 10.298 7.725 1.00 0.00 H new ATOM 0 HG SER A 25 4.478 11.447 9.734 1.00 0.00 H new ATOM 368 N GLY A 26 7.064 8.686 7.195 1.00 0.00 N ATOM 369 CA GLY A 26 7.701 7.452 7.614 1.00 0.00 C ATOM 370 C GLY A 26 8.365 6.722 6.461 1.00 0.00 C ATOM 371 O GLY A 26 8.072 5.554 6.208 1.00 0.00 O ATOM 0 H GLY A 26 6.415 8.587 6.415 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.446 7.673 8.378 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.957 6.800 8.073 1.00 0.00 H new ATOM 375 N LEU A 27 9.263 7.412 5.760 1.00 0.00 N ATOM 376 CA LEU A 27 9.975 6.825 4.627 1.00 0.00 C ATOM 377 C LEU A 27 10.510 5.430 4.955 1.00 0.00 C ATOM 378 O LEU A 27 10.692 4.603 4.062 1.00 0.00 O ATOM 379 CB LEU A 27 11.119 7.744 4.185 1.00 0.00 C ATOM 380 CG LEU A 27 12.114 8.138 5.282 1.00 0.00 C ATOM 381 CD1 LEU A 27 12.933 6.937 5.732 1.00 0.00 C ATOM 382 CD2 LEU A 27 13.025 9.254 4.794 1.00 0.00 C ATOM 0 H LEU A 27 9.515 8.380 5.958 1.00 0.00 H new ATOM 0 HA LEU A 27 9.264 6.721 3.808 1.00 0.00 H new ATOM 0 HB2 LEU A 27 11.667 7.251 3.382 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.689 8.654 3.766 1.00 0.00 H new ATOM 0 HG LEU A 27 11.549 8.500 6.141 1.00 0.00 H new ATOM 0 HD11 LEU A 27 13.631 7.244 6.511 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.267 6.169 6.124 1.00 0.00 H new ATOM 0 HD13 LEU A 27 13.489 6.537 4.884 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.726 9.523 5.584 1.00 0.00 H new ATOM 0 HD22 LEU A 27 13.578 8.915 3.918 1.00 0.00 H new ATOM 0 HD23 LEU A 27 12.425 10.125 4.530 1.00 0.00 H new ATOM 394 N TRP A 28 10.761 5.173 6.237 1.00 0.00 N ATOM 395 CA TRP A 28 11.274 3.875 6.666 1.00 0.00 C ATOM 396 C TRP A 28 10.391 2.738 6.159 1.00 0.00 C ATOM 397 O TRP A 28 10.849 1.606 6.001 1.00 0.00 O ATOM 398 CB TRP A 28 11.378 3.809 8.193 1.00 0.00 C ATOM 399 CG TRP A 28 10.059 3.956 8.892 1.00 0.00 C ATOM 400 CD1 TRP A 28 9.284 5.077 8.957 1.00 0.00 C ATOM 401 CD2 TRP A 28 9.358 2.941 9.620 1.00 0.00 C ATOM 402 NE1 TRP A 28 8.147 4.823 9.685 1.00 0.00 N ATOM 403 CE2 TRP A 28 8.169 3.519 10.102 1.00 0.00 C ATOM 404 CE3 TRP A 28 9.622 1.599 9.913 1.00 0.00 C ATOM 405 CZ2 TRP A 28 7.245 2.802 10.859 1.00 0.00 C ATOM 406 CZ3 TRP A 28 8.705 0.889 10.664 1.00 0.00 C ATOM 407 CH2 TRP A 28 7.529 1.492 11.129 1.00 0.00 C ATOM 0 H TRP A 28 10.618 5.843 6.993 1.00 0.00 H new ATOM 0 HA TRP A 28 12.270 3.758 6.238 1.00 0.00 H new ATOM 0 HB2 TRP A 28 11.826 2.857 8.477 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.052 4.594 8.537 1.00 0.00 H new ATOM 0 HD1 TRP A 28 9.529 6.026 8.502 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.407 5.496 9.883 1.00 0.00 H new ATOM 0 HE3 TRP A 28 10.526 1.126 9.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 6.338 3.264 11.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 8.898 -0.148 10.896 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.832 0.910 11.713 1.00 0.00 H new ATOM 418 N LEU A 29 9.125 3.047 5.900 1.00 0.00 N ATOM 419 CA LEU A 29 8.180 2.052 5.407 1.00 0.00 C ATOM 420 C LEU A 29 8.637 1.488 4.065 1.00 0.00 C ATOM 421 O LEU A 29 8.385 0.325 3.750 1.00 0.00 O ATOM 422 CB LEU A 29 6.785 2.663 5.269 1.00 0.00 C ATOM 423 CG LEU A 29 6.159 3.155 6.575 1.00 0.00 C ATOM 424 CD1 LEU A 29 4.787 3.758 6.316 1.00 0.00 C ATOM 425 CD2 LEU A 29 6.063 2.017 7.579 1.00 0.00 C ATOM 0 H LEU A 29 8.730 3.979 6.023 1.00 0.00 H new ATOM 0 HA LEU A 29 8.140 1.237 6.130 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.839 3.500 4.573 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.123 1.920 4.824 1.00 0.00 H new ATOM 0 HG LEU A 29 6.800 3.931 6.994 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.357 4.102 7.257 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.883 4.600 5.631 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.136 3.004 5.874 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.615 2.384 8.503 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.444 1.220 7.167 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.061 1.631 7.788 1.00 0.00 H new ATOM 437 N PHE A 30 9.313 2.321 3.280 1.00 0.00 N ATOM 438 CA PHE A 30 9.809 1.906 1.972 1.00 0.00 C ATOM 439 C PHE A 30 10.771 0.731 2.112 1.00 0.00 C ATOM 440 O PHE A 30 10.781 -0.185 1.290 1.00 0.00 O ATOM 441 CB PHE A 30 10.511 3.077 1.276 1.00 0.00 C ATOM 442 CG PHE A 30 10.908 2.805 -0.155 1.00 0.00 C ATOM 443 CD1 PHE A 30 10.479 1.660 -0.814 1.00 0.00 C ATOM 444 CD2 PHE A 30 11.707 3.704 -0.840 1.00 0.00 C ATOM 445 CE1 PHE A 30 10.844 1.421 -2.126 1.00 0.00 C ATOM 446 CE2 PHE A 30 12.075 3.470 -2.152 1.00 0.00 C ATOM 447 CZ PHE A 30 11.643 2.327 -2.794 1.00 0.00 C ATOM 0 H PHE A 30 9.530 3.287 3.526 1.00 0.00 H new ATOM 0 HA PHE A 30 8.959 1.591 1.366 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.852 3.945 1.299 1.00 0.00 H new ATOM 0 HB3 PHE A 30 11.403 3.339 1.844 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.853 0.948 -0.296 1.00 0.00 H new ATOM 0 HD2 PHE A 30 12.048 4.600 -0.343 1.00 0.00 H new ATOM 0 HE1 PHE A 30 10.504 0.527 -2.627 1.00 0.00 H new ATOM 0 HE2 PHE A 30 12.699 4.180 -2.674 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.930 2.142 -3.819 1.00 0.00 H new ATOM 457 N SER A 31 11.580 0.764 3.164 1.00 0.00 N ATOM 458 CA SER A 31 12.549 -0.295 3.420 1.00 0.00 C ATOM 459 C SER A 31 11.848 -1.626 3.676 1.00 0.00 C ATOM 460 O SER A 31 12.277 -2.669 3.182 1.00 0.00 O ATOM 461 CB SER A 31 13.429 0.069 4.617 1.00 0.00 C ATOM 462 OG SER A 31 14.140 1.272 4.381 1.00 0.00 O ATOM 0 H SER A 31 11.584 1.514 3.855 1.00 0.00 H new ATOM 0 HA SER A 31 13.176 -0.400 2.535 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.810 0.178 5.508 1.00 0.00 H new ATOM 0 HB3 SER A 31 14.132 -0.740 4.814 1.00 0.00 H new ATOM 0 HG SER A 31 14.694 1.483 5.162 1.00 0.00 H new ATOM 468 N ALA A 32 10.752 -1.580 4.426 1.00 0.00 N ATOM 469 CA ALA A 32 9.976 -2.779 4.717 1.00 0.00 C ATOM 470 C ALA A 32 9.310 -3.247 3.443 1.00 0.00 C ATOM 471 O ALA A 32 9.239 -4.436 3.137 1.00 0.00 O ATOM 472 CB ALA A 32 8.943 -2.506 5.800 1.00 0.00 C ATOM 0 H ALA A 32 10.382 -0.726 4.843 1.00 0.00 H new ATOM 0 HA ALA A 32 10.638 -3.560 5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.376 -3.415 6.000 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.447 -2.185 6.711 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.264 -1.722 5.466 1.00 0.00 H new ATOM 478 N VAL A 33 8.844 -2.265 2.701 1.00 0.00 N ATOM 479 CA VAL A 33 8.191 -2.475 1.432 1.00 0.00 C ATOM 480 C VAL A 33 9.123 -3.190 0.454 1.00 0.00 C ATOM 481 O VAL A 33 8.730 -4.153 -0.205 1.00 0.00 O ATOM 482 CB VAL A 33 7.770 -1.107 0.869 1.00 0.00 C ATOM 483 CG1 VAL A 33 7.533 -1.165 -0.636 1.00 0.00 C ATOM 484 CG2 VAL A 33 6.525 -0.605 1.583 1.00 0.00 C ATOM 0 H VAL A 33 8.911 -1.283 2.969 1.00 0.00 H new ATOM 0 HA VAL A 33 7.313 -3.106 1.572 1.00 0.00 H new ATOM 0 HB VAL A 33 8.588 -0.409 1.046 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.237 -0.180 -0.996 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.450 -1.474 -1.137 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.742 -1.883 -0.852 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.238 0.364 1.175 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.711 -1.316 1.438 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.733 -0.503 2.648 1.00 0.00 H new ATOM 494 N ALA A 34 10.358 -2.705 0.363 1.00 0.00 N ATOM 495 CA ALA A 34 11.349 -3.287 -0.534 1.00 0.00 C ATOM 496 C ALA A 34 11.740 -4.701 -0.111 1.00 0.00 C ATOM 497 O ALA A 34 11.766 -5.616 -0.935 1.00 0.00 O ATOM 498 CB ALA A 34 12.581 -2.399 -0.602 1.00 0.00 C ATOM 0 H ALA A 34 10.696 -1.908 0.902 1.00 0.00 H new ATOM 0 HA ALA A 34 10.897 -3.354 -1.524 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.314 -2.844 -1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.299 -1.414 -0.973 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.015 -2.301 0.393 1.00 0.00 H new ATOM 504 N ILE A 35 12.050 -4.880 1.170 1.00 0.00 N ATOM 505 CA ILE A 35 12.449 -6.190 1.678 1.00 0.00 C ATOM 506 C ILE A 35 11.331 -7.205 1.504 1.00 0.00 C ATOM 507 O ILE A 35 11.541 -8.299 0.979 1.00 0.00 O ATOM 508 CB ILE A 35 12.855 -6.124 3.165 1.00 0.00 C ATOM 509 CG1 ILE A 35 13.411 -7.473 3.627 1.00 0.00 C ATOM 510 CG2 ILE A 35 11.686 -5.700 4.039 1.00 0.00 C ATOM 511 CD1 ILE A 35 13.845 -7.484 5.077 1.00 0.00 C ATOM 0 H ILE A 35 12.033 -4.140 1.872 1.00 0.00 H new ATOM 0 HA ILE A 35 13.315 -6.506 1.096 1.00 0.00 H new ATOM 0 HB ILE A 35 13.636 -5.371 3.266 1.00 0.00 H new ATOM 0 HG12 ILE A 35 12.651 -8.240 3.478 1.00 0.00 H new ATOM 0 HG13 ILE A 35 14.261 -7.740 3.000 1.00 0.00 H new ATOM 0 HG21 ILE A 35 12.005 -5.663 5.081 1.00 0.00 H new ATOM 0 HG22 ILE A 35 11.340 -4.713 3.730 1.00 0.00 H new ATOM 0 HG23 ILE A 35 10.873 -6.419 3.934 1.00 0.00 H new ATOM 0 HD11 ILE A 35 14.228 -8.471 5.335 1.00 0.00 H new ATOM 0 HD12 ILE A 35 14.627 -6.740 5.228 1.00 0.00 H new ATOM 0 HD13 ILE A 35 12.992 -7.248 5.714 1.00 0.00 H new ATOM 523 N VAL A 36 10.143 -6.829 1.946 1.00 0.00 N ATOM 524 CA VAL A 36 8.976 -7.699 1.840 1.00 0.00 C ATOM 525 C VAL A 36 8.711 -8.078 0.385 1.00 0.00 C ATOM 526 O VAL A 36 8.425 -9.234 0.076 1.00 0.00 O ATOM 527 CB VAL A 36 7.714 -7.036 2.431 1.00 0.00 C ATOM 528 CG1 VAL A 36 6.503 -7.945 2.282 1.00 0.00 C ATOM 529 CG2 VAL A 36 7.936 -6.677 3.893 1.00 0.00 C ATOM 0 H VAL A 36 9.957 -5.926 2.383 1.00 0.00 H new ATOM 0 HA VAL A 36 9.198 -8.598 2.415 1.00 0.00 H new ATOM 0 HB VAL A 36 7.520 -6.119 1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.626 -7.455 2.706 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.329 -8.149 1.226 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.685 -8.882 2.808 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.036 -6.210 4.294 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.159 -7.581 4.460 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.772 -5.982 3.974 1.00 0.00 H new ATOM 539 N ALA A 37 8.805 -7.096 -0.505 1.00 0.00 N ATOM 540 CA ALA A 37 8.572 -7.330 -1.925 1.00 0.00 C ATOM 541 C ALA A 37 9.551 -8.356 -2.489 1.00 0.00 C ATOM 542 O ALA A 37 9.148 -9.301 -3.167 1.00 0.00 O ATOM 543 CB ALA A 37 8.669 -6.024 -2.698 1.00 0.00 C ATOM 0 H ALA A 37 9.040 -6.132 -0.269 1.00 0.00 H new ATOM 0 HA ALA A 37 7.566 -7.734 -2.037 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.493 -6.214 -3.757 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.921 -5.324 -2.325 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.663 -5.596 -2.567 1.00 0.00 H new ATOM 549 N HIS A 38 10.837 -8.166 -2.210 1.00 0.00 N ATOM 550 CA HIS A 38 11.863 -9.081 -2.698 1.00 0.00 C ATOM 551 C HIS A 38 11.614 -10.501 -2.200 1.00 0.00 C ATOM 552 O HIS A 38 11.593 -11.450 -2.987 1.00 0.00 O ATOM 553 CB HIS A 38 13.254 -8.613 -2.263 1.00 0.00 C ATOM 554 CG HIS A 38 13.664 -7.305 -2.865 1.00 0.00 C ATOM 555 ND1 HIS A 38 13.721 -7.086 -4.225 1.00 0.00 N ATOM 556 CD2 HIS A 38 14.046 -6.142 -2.283 1.00 0.00 C ATOM 557 CE1 HIS A 38 14.120 -5.848 -4.455 1.00 0.00 C ATOM 558 NE2 HIS A 38 14.322 -5.255 -3.294 1.00 0.00 N ATOM 0 H HIS A 38 11.192 -7.390 -1.651 1.00 0.00 H new ATOM 0 HA HIS A 38 11.814 -9.083 -3.787 1.00 0.00 H new ATOM 0 HB2 HIS A 38 13.275 -8.525 -1.177 1.00 0.00 H new ATOM 0 HB3 HIS A 38 13.985 -9.374 -2.536 1.00 0.00 H new ATOM 0 HD2 HIS A 38 14.119 -5.949 -1.223 1.00 0.00 H new ATOM 0 HE1 HIS A 38 14.257 -5.398 -5.427 1.00 0.00 H new ATOM 0 HE2 HIS A 38 14.633 -4.292 -3.168 1.00 0.00 H new ATOM 567 N LEU A 39 11.422 -10.644 -0.893 1.00 0.00 N ATOM 568 CA LEU A 39 11.174 -11.954 -0.308 1.00 0.00 C ATOM 569 C LEU A 39 9.847 -12.517 -0.802 1.00 0.00 C ATOM 570 O LEU A 39 9.722 -13.718 -1.041 1.00 0.00 O ATOM 571 CB LEU A 39 11.198 -11.877 1.224 1.00 0.00 C ATOM 572 CG LEU A 39 10.126 -10.992 1.867 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.763 -11.674 1.827 1.00 0.00 C ATOM 574 CD2 LEU A 39 10.512 -10.644 3.300 1.00 0.00 C ATOM 0 H LEU A 39 11.433 -9.874 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 39 11.970 -12.628 -0.625 1.00 0.00 H new ATOM 0 HB2 LEU A 39 11.094 -12.887 1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 39 12.177 -11.512 1.535 1.00 0.00 H new ATOM 0 HG LEU A 39 10.057 -10.067 1.294 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.018 -11.026 2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.483 -11.867 0.791 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.812 -12.617 2.372 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.740 -10.015 3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 39 10.612 -11.560 3.883 1.00 0.00 H new ATOM 0 HD23 LEU A 39 11.461 -10.108 3.301 1.00 0.00 H new ATOM 586 N ALA A 40 8.860 -11.640 -0.974 1.00 0.00 N ATOM 587 CA ALA A 40 7.552 -12.063 -1.455 1.00 0.00 C ATOM 588 C ALA A 40 7.687 -12.764 -2.798 1.00 0.00 C ATOM 589 O ALA A 40 7.147 -13.854 -3.005 1.00 0.00 O ATOM 590 CB ALA A 40 6.617 -10.867 -1.568 1.00 0.00 C ATOM 0 H ALA A 40 8.942 -10.640 -0.788 1.00 0.00 H new ATOM 0 HA ALA A 40 7.126 -12.766 -0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.643 -11.199 -1.929 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.502 -10.401 -0.589 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.035 -10.143 -2.267 1.00 0.00 H new ATOM 596 N VAL A 41 8.431 -12.140 -3.706 1.00 0.00 N ATOM 597 CA VAL A 41 8.655 -12.716 -5.021 1.00 0.00 C ATOM 598 C VAL A 41 9.417 -14.019 -4.896 1.00 0.00 C ATOM 599 O VAL A 41 9.108 -14.998 -5.569 1.00 0.00 O ATOM 600 CB VAL A 41 9.421 -11.752 -5.948 1.00 0.00 C ATOM 601 CG1 VAL A 41 9.579 -12.349 -7.339 1.00 0.00 C ATOM 602 CG2 VAL A 41 8.715 -10.405 -6.015 1.00 0.00 C ATOM 0 H VAL A 41 8.886 -11.240 -3.553 1.00 0.00 H new ATOM 0 HA VAL A 41 7.678 -12.903 -5.467 1.00 0.00 H new ATOM 0 HB VAL A 41 10.417 -11.598 -5.534 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.123 -11.650 -7.975 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.133 -13.285 -7.272 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.595 -12.539 -7.767 1.00 0.00 H new ATOM 0 HG21 VAL A 41 9.269 -9.736 -6.674 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.706 -10.542 -6.403 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.664 -9.971 -5.017 1.00 0.00 H new ATOM 612 N TYR A 42 10.396 -14.032 -4.005 1.00 0.00 N ATOM 613 CA TYR A 42 11.180 -15.230 -3.768 1.00 0.00 C ATOM 614 C TYR A 42 10.263 -16.373 -3.348 1.00 0.00 C ATOM 615 O TYR A 42 10.555 -17.543 -3.600 1.00 0.00 O ATOM 616 CB TYR A 42 12.235 -14.977 -2.687 1.00 0.00 C ATOM 617 CG TYR A 42 13.248 -13.905 -3.041 1.00 0.00 C ATOM 618 CD1 TYR A 42 13.216 -13.251 -4.271 1.00 0.00 C ATOM 619 CD2 TYR A 42 14.243 -13.547 -2.139 1.00 0.00 C ATOM 620 CE1 TYR A 42 14.143 -12.277 -4.587 1.00 0.00 C ATOM 621 CE2 TYR A 42 15.174 -12.574 -2.449 1.00 0.00 C ATOM 622 CZ TYR A 42 15.120 -11.942 -3.674 1.00 0.00 C ATOM 623 OH TYR A 42 16.045 -10.972 -3.985 1.00 0.00 O ATOM 0 H TYR A 42 10.665 -13.229 -3.437 1.00 0.00 H new ATOM 0 HA TYR A 42 11.691 -15.502 -4.691 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.731 -14.693 -1.763 1.00 0.00 H new ATOM 0 HB3 TYR A 42 12.764 -15.909 -2.488 1.00 0.00 H new ATOM 0 HD1 TYR A 42 12.453 -13.510 -4.990 1.00 0.00 H new ATOM 0 HD2 TYR A 42 14.289 -14.038 -1.178 1.00 0.00 H new ATOM 0 HE1 TYR A 42 14.103 -11.780 -5.545 1.00 0.00 H new ATOM 0 HE2 TYR A 42 15.940 -12.310 -1.735 1.00 0.00 H new ATOM 0 HH TYR A 42 16.663 -10.856 -3.233 1.00 0.00 H new ATOM 633 N ILE A 43 9.155 -16.024 -2.693 1.00 0.00 N ATOM 634 CA ILE A 43 8.200 -17.027 -2.226 1.00 0.00 C ATOM 635 C ILE A 43 7.299 -17.536 -3.352 1.00 0.00 C ATOM 636 O ILE A 43 7.077 -18.741 -3.471 1.00 0.00 O ATOM 637 CB ILE A 43 7.322 -16.477 -1.079 1.00 0.00 C ATOM 638 CG1 ILE A 43 8.183 -16.170 0.147 1.00 0.00 C ATOM 639 CG2 ILE A 43 6.222 -17.468 -0.716 1.00 0.00 C ATOM 640 CD1 ILE A 43 8.878 -17.386 0.717 1.00 0.00 C ATOM 0 H ILE A 43 8.899 -15.061 -2.475 1.00 0.00 H new ATOM 0 HA ILE A 43 8.794 -17.863 -1.856 1.00 0.00 H new ATOM 0 HB ILE A 43 6.853 -15.554 -1.420 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.933 -15.426 -0.123 1.00 0.00 H new ATOM 0 HG13 ILE A 43 7.556 -15.725 0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.617 -17.060 0.093 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.591 -17.646 -1.587 1.00 0.00 H new ATOM 0 HG23 ILE A 43 6.671 -18.408 -0.395 1.00 0.00 H new ATOM 0 HD11 ILE A 43 9.470 -17.093 1.584 1.00 0.00 H new ATOM 0 HD12 ILE A 43 8.133 -18.123 1.018 1.00 0.00 H new ATOM 0 HD13 ILE A 43 9.532 -17.819 -0.040 1.00 0.00 H new ATOM 652 N TRP A 44 6.771 -16.629 -4.175 1.00 0.00 N ATOM 653 CA TRP A 44 5.892 -17.041 -5.268 1.00 0.00 C ATOM 654 C TRP A 44 6.666 -17.309 -6.557 1.00 0.00 C ATOM 655 O TRP A 44 6.090 -17.753 -7.551 1.00 0.00 O ATOM 656 CB TRP A 44 4.779 -16.013 -5.513 1.00 0.00 C ATOM 657 CG TRP A 44 5.248 -14.690 -6.043 1.00 0.00 C ATOM 658 CD1 TRP A 44 5.985 -14.467 -7.173 1.00 0.00 C ATOM 659 CD2 TRP A 44 4.979 -13.401 -5.479 1.00 0.00 C ATOM 660 NE1 TRP A 44 6.200 -13.119 -7.336 1.00 0.00 N ATOM 661 CE2 TRP A 44 5.592 -12.445 -6.310 1.00 0.00 C ATOM 662 CE3 TRP A 44 4.284 -12.963 -4.348 1.00 0.00 C ATOM 663 CZ2 TRP A 44 5.530 -11.078 -6.046 1.00 0.00 C ATOM 664 CZ3 TRP A 44 4.222 -11.608 -4.087 1.00 0.00 C ATOM 665 CH2 TRP A 44 4.840 -10.679 -4.933 1.00 0.00 C ATOM 0 H TRP A 44 6.932 -15.624 -4.108 1.00 0.00 H new ATOM 0 HA TRP A 44 5.430 -17.978 -4.959 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.062 -16.436 -6.216 1.00 0.00 H new ATOM 0 HB3 TRP A 44 4.247 -15.845 -4.577 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.345 -15.237 -7.839 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.727 -12.690 -8.097 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.804 -13.672 -3.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 6.009 -10.360 -6.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 3.688 -11.259 -3.216 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.771 -9.626 -4.703 1.00 0.00 H new ATOM 676 N ARG A 45 7.971 -17.042 -6.546 1.00 0.00 N ATOM 677 CA ARG A 45 8.801 -17.264 -7.725 1.00 0.00 C ATOM 678 C ARG A 45 8.679 -18.706 -8.218 1.00 0.00 C ATOM 679 O ARG A 45 8.425 -18.940 -9.399 1.00 0.00 O ATOM 680 CB ARG A 45 10.266 -16.925 -7.429 1.00 0.00 C ATOM 681 CG ARG A 45 11.197 -17.170 -8.605 1.00 0.00 C ATOM 682 CD ARG A 45 12.638 -16.831 -8.255 1.00 0.00 C ATOM 683 NE ARG A 45 12.794 -15.431 -7.871 1.00 0.00 N ATOM 684 CZ ARG A 45 13.955 -14.884 -7.516 1.00 0.00 C ATOM 685 NH1 ARG A 45 15.062 -15.616 -7.495 1.00 0.00 N ATOM 686 NH2 ARG A 45 14.009 -13.602 -7.182 1.00 0.00 N ATOM 0 H ARG A 45 8.473 -16.674 -5.738 1.00 0.00 H new ATOM 0 HA ARG A 45 8.444 -16.602 -8.514 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.335 -15.878 -7.133 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.603 -17.519 -6.580 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.132 -18.214 -8.911 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.877 -16.568 -9.456 1.00 0.00 H new ATOM 0 HD2 ARG A 45 12.972 -17.470 -7.438 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.279 -17.046 -9.110 1.00 0.00 H new ATOM 0 HE ARG A 45 11.965 -14.837 -7.875 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.026 -16.603 -7.752 1.00 0.00 H new ATOM 0 HH12 ARG A 45 15.949 -15.192 -7.222 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.161 -13.035 -7.197 1.00 0.00 H new ATOM 0 HH22 ARG A 45 14.898 -13.183 -6.910 1.00 0.00 H new ATOM 700 N PRO A 46 8.849 -19.698 -7.322 1.00 0.00 N ATOM 701 CA PRO A 46 8.747 -21.111 -7.686 1.00 0.00 C ATOM 702 C PRO A 46 7.301 -21.601 -7.727 1.00 0.00 C ATOM 703 O PRO A 46 7.039 -22.766 -8.030 1.00 0.00 O ATOM 704 CB PRO A 46 9.509 -21.801 -6.560 1.00 0.00 C ATOM 705 CG PRO A 46 9.262 -20.939 -5.369 1.00 0.00 C ATOM 706 CD PRO A 46 9.150 -19.525 -5.885 1.00 0.00 C ATOM 0 HA PRO A 46 9.139 -21.311 -8.683 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.147 -22.817 -6.398 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.573 -21.874 -6.785 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.349 -21.239 -4.855 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.076 -21.027 -4.650 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.360 -18.974 -5.374 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.075 -18.969 -5.734 1.00 0.00 H new ATOM 714 N TRP A 47 6.365 -20.708 -7.414 1.00 0.00 N ATOM 715 CA TRP A 47 4.947 -21.050 -7.409 1.00 0.00 C ATOM 716 C TRP A 47 4.328 -20.816 -8.775 1.00 0.00 C ATOM 717 O TRP A 47 3.515 -21.607 -9.252 1.00 0.00 O ATOM 718 CB TRP A 47 4.214 -20.215 -6.363 1.00 0.00 C ATOM 719 CG TRP A 47 2.763 -20.563 -6.228 1.00 0.00 C ATOM 720 CD1 TRP A 47 1.806 -20.487 -7.199 1.00 0.00 C ATOM 721 CD2 TRP A 47 2.103 -21.041 -5.050 1.00 0.00 C ATOM 722 NE1 TRP A 47 0.592 -20.889 -6.698 1.00 0.00 N ATOM 723 CE2 TRP A 47 0.748 -21.235 -5.381 1.00 0.00 C ATOM 724 CE3 TRP A 47 2.526 -21.326 -3.749 1.00 0.00 C ATOM 725 CZ2 TRP A 47 -0.185 -21.699 -4.456 1.00 0.00 C ATOM 726 CZ3 TRP A 47 1.599 -21.787 -2.832 1.00 0.00 C ATOM 727 CH2 TRP A 47 0.257 -21.970 -3.190 1.00 0.00 C ATOM 0 H TRP A 47 6.565 -19.740 -7.160 1.00 0.00 H new ATOM 0 HA TRP A 47 4.852 -22.108 -7.163 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.702 -20.347 -5.397 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.304 -19.160 -6.624 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.979 -20.159 -8.213 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.283 -20.924 -7.221 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.559 -21.189 -3.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.220 -21.840 -4.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.915 -22.010 -1.823 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.443 -22.332 -2.452 1.00 0.00 H new ATOM 738 N PHE A 48 4.721 -19.713 -9.384 1.00 0.00 N ATOM 739 CA PHE A 48 4.221 -19.324 -10.702 1.00 0.00 C ATOM 740 C PHE A 48 2.766 -18.877 -10.618 1.00 0.00 C ATOM 741 O PHE A 48 2.513 -17.661 -10.752 1.00 0.00 O ATOM 742 CB PHE A 48 4.352 -20.481 -11.703 1.00 0.00 C ATOM 743 CG PHE A 48 5.765 -20.960 -11.927 1.00 0.00 C ATOM 744 CD1 PHE A 48 6.843 -20.345 -11.307 1.00 0.00 C ATOM 745 CD2 PHE A 48 6.009 -22.033 -12.770 1.00 0.00 C ATOM 746 CE1 PHE A 48 8.133 -20.793 -11.522 1.00 0.00 C ATOM 747 CE2 PHE A 48 7.297 -22.484 -12.989 1.00 0.00 C ATOM 748 CZ PHE A 48 8.360 -21.863 -12.364 1.00 0.00 C ATOM 749 OXT PHE A 48 1.892 -19.746 -10.419 1.00 0.00 O ATOM 0 H PHE A 48 5.394 -19.058 -8.985 1.00 0.00 H new ATOM 0 HA PHE A 48 4.827 -18.489 -11.052 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.750 -21.319 -11.351 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.933 -20.166 -12.659 1.00 0.00 H new ATOM 0 HD1 PHE A 48 6.672 -19.506 -10.648 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.182 -22.523 -13.262 1.00 0.00 H new ATOM 0 HE1 PHE A 48 8.963 -20.306 -11.031 1.00 0.00 H new ATOM 0 HE2 PHE A 48 7.472 -23.321 -13.648 1.00 0.00 H new ATOM 0 HZ PHE A 48 9.367 -22.214 -12.534 1.00 0.00 H new TER 759 PHE A 48