USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 495 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 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 58 SER OG : rot 102:sc= 0.0896 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= 0.00414 F(o=-2.7!,f=0.0041) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.0096) USER MOD Single : A 44 THR OG1 : rot -64:sc= 0.415 USER MOD Single : A 45 LYS NZ :NH3+ -139:sc= -1.38 (180deg=-3.85!) USER MOD Single : A 52 SER OG : rot 34:sc= 0.256 USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 10.246 6.499 -5.001 1.00 0.00 N ATOM 23 CA PHE A 2 8.910 6.230 -4.477 1.00 0.00 C ATOM 24 C PHE A 2 8.909 6.266 -2.951 1.00 0.00 C ATOM 25 O PHE A 2 9.964 6.375 -2.325 1.00 0.00 O ATOM 26 CB PHE A 2 8.411 4.876 -4.980 1.00 0.00 C ATOM 27 CG PHE A 2 8.486 4.733 -6.474 1.00 0.00 C ATOM 28 CD1 PHE A 2 7.484 5.247 -7.283 1.00 0.00 C ATOM 29 CD2 PHE A 2 9.561 4.093 -7.070 1.00 0.00 C ATOM 30 CE1 PHE A 2 7.552 5.122 -8.658 1.00 0.00 C ATOM 31 CE2 PHE A 2 9.634 3.966 -8.445 1.00 0.00 C ATOM 32 CZ PHE A 2 8.628 4.481 -9.239 1.00 0.00 C ATOM 0 HA PHE A 2 8.236 7.008 -4.835 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.000 4.084 -4.516 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.379 4.735 -4.660 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.641 5.751 -6.834 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.351 3.689 -6.454 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.764 5.525 -9.277 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.477 3.465 -8.898 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.683 4.382 -10.313 1.00 0.00 H new ATOM 42 N ASP A 3 7.722 6.173 -2.356 1.00 0.00 N ATOM 43 CA ASP A 3 7.593 6.210 -0.902 1.00 0.00 C ATOM 44 C ASP A 3 6.902 4.960 -0.361 1.00 0.00 C ATOM 45 O ASP A 3 5.712 4.747 -0.589 1.00 0.00 O ATOM 46 CB ASP A 3 6.816 7.455 -0.472 1.00 0.00 C ATOM 47 CG ASP A 3 7.530 8.739 -0.846 1.00 0.00 C ATOM 48 OD1 ASP A 3 8.429 9.161 -0.089 1.00 0.00 O ATOM 49 OD2 ASP A 3 7.191 9.323 -1.898 1.00 0.00 O ATOM 0 H ASP A 3 6.839 6.072 -2.856 1.00 0.00 H new ATOM 0 HA ASP A 3 8.600 6.244 -0.486 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.830 7.443 -0.936 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.662 7.429 0.607 1.00 0.00 H new ATOM 54 N ILE A 4 7.660 4.139 0.360 1.00 0.00 N ATOM 55 CA ILE A 4 7.132 2.921 0.957 1.00 0.00 C ATOM 56 C ILE A 4 6.498 3.216 2.315 1.00 0.00 C ATOM 57 O ILE A 4 7.188 3.585 3.265 1.00 0.00 O ATOM 58 CB ILE A 4 8.241 1.869 1.143 1.00 0.00 C ATOM 59 CG1 ILE A 4 9.032 1.696 -0.154 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.644 0.543 1.587 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.314 0.911 0.017 1.00 0.00 C ATOM 0 H ILE A 4 8.650 4.299 0.545 1.00 0.00 H new ATOM 0 HA ILE A 4 6.375 2.528 0.278 1.00 0.00 H new ATOM 0 HB ILE A 4 8.924 2.215 1.919 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.403 1.193 -0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.270 2.680 -0.558 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.440 -0.190 1.714 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.121 0.678 2.534 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.942 0.189 0.832 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.821 0.829 -0.944 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.963 1.424 0.727 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.083 -0.086 0.392 1.00 0.00 H new ATOM 73 N TYR A 5 5.182 3.049 2.396 1.00 0.00 N ATOM 74 CA TYR A 5 4.452 3.297 3.635 1.00 0.00 C ATOM 75 C TYR A 5 4.285 2.006 4.428 1.00 0.00 C ATOM 76 O TYR A 5 4.081 0.936 3.854 1.00 0.00 O ATOM 77 CB TYR A 5 3.078 3.893 3.329 1.00 0.00 C ATOM 78 CG TYR A 5 3.130 5.174 2.529 1.00 0.00 C ATOM 79 CD1 TYR A 5 3.174 5.149 1.142 1.00 0.00 C ATOM 80 CD2 TYR A 5 3.135 6.411 3.164 1.00 0.00 C ATOM 81 CE1 TYR A 5 3.221 6.319 0.408 1.00 0.00 C ATOM 82 CE2 TYR A 5 3.181 7.586 2.437 1.00 0.00 C ATOM 83 CZ TYR A 5 3.224 7.535 1.059 1.00 0.00 C ATOM 84 OH TYR A 5 3.271 8.701 0.331 1.00 0.00 O ATOM 0 H TYR A 5 4.598 2.743 1.618 1.00 0.00 H new ATOM 0 HA TYR A 5 5.026 4.005 4.233 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.488 3.158 2.781 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.558 4.084 4.268 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.171 4.199 0.628 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.102 6.455 4.243 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.255 6.281 -0.671 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.183 8.539 2.945 1.00 0.00 H new ATOM 0 HH TYR A 5 3.265 9.468 0.941 1.00 0.00 H new ATOM 94 N VAL A 6 4.373 2.113 5.749 1.00 0.00 N ATOM 95 CA VAL A 6 4.231 0.952 6.618 1.00 0.00 C ATOM 96 C VAL A 6 2.827 0.879 7.212 1.00 0.00 C ATOM 97 O VAL A 6 2.242 1.899 7.576 1.00 0.00 O ATOM 98 CB VAL A 6 5.268 0.974 7.759 1.00 0.00 C ATOM 99 CG1 VAL A 6 5.120 2.232 8.600 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.140 -0.272 8.623 1.00 0.00 C ATOM 0 H VAL A 6 4.542 2.991 6.241 1.00 0.00 H new ATOM 0 HA VAL A 6 4.404 0.070 6.002 1.00 0.00 H new ATOM 0 HB VAL A 6 6.263 0.981 7.315 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.862 2.225 9.398 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.271 3.110 7.972 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.121 2.264 9.034 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.880 -0.238 9.422 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.140 -0.314 9.055 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.308 -1.158 8.011 1.00 0.00 H new ATOM 110 N VAL A 7 2.294 -0.335 7.304 1.00 0.00 N ATOM 111 CA VAL A 7 0.959 -0.545 7.852 1.00 0.00 C ATOM 112 C VAL A 7 1.014 -0.744 9.364 1.00 0.00 C ATOM 113 O VAL A 7 1.485 -1.774 9.847 1.00 0.00 O ATOM 114 CB VAL A 7 0.273 -1.763 7.204 1.00 0.00 C ATOM 115 CG1 VAL A 7 -1.150 -1.918 7.718 1.00 0.00 C ATOM 116 CG2 VAL A 7 0.289 -1.639 5.688 1.00 0.00 C ATOM 0 H VAL A 7 2.766 -1.189 7.006 1.00 0.00 H new ATOM 0 HA VAL A 7 0.377 0.349 7.628 1.00 0.00 H new ATOM 0 HB VAL A 7 0.831 -2.658 7.481 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.615 -2.784 7.247 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.133 -2.058 8.799 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.723 -1.023 7.477 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.200 -2.508 5.247 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.242 -0.734 5.391 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.320 -1.586 5.338 1.00 0.00 H new ATOM 126 N THR A 8 0.529 0.248 10.105 1.00 0.00 N ATOM 127 CA THR A 8 0.528 0.182 11.562 1.00 0.00 C ATOM 128 C THR A 8 -0.894 0.185 12.116 1.00 0.00 C ATOM 129 O THR A 8 -1.096 0.283 13.327 1.00 0.00 O ATOM 130 CB THR A 8 1.301 1.364 12.177 1.00 0.00 C ATOM 131 OG1 THR A 8 0.665 2.600 11.831 1.00 0.00 O ATOM 132 CG2 THR A 8 2.742 1.377 11.690 1.00 0.00 C ATOM 0 H THR A 8 0.132 1.106 9.721 1.00 0.00 H new ATOM 0 HA THR A 8 1.020 -0.752 11.833 1.00 0.00 H new ATOM 0 HB THR A 8 1.299 1.247 13.261 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.162 3.346 12.227 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.269 2.220 12.137 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.232 0.448 11.979 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.758 1.473 10.604 1.00 0.00 H new ATOM 140 N ALA A 9 -1.874 0.075 11.226 1.00 0.00 N ATOM 141 CA ALA A 9 -3.273 0.069 11.632 1.00 0.00 C ATOM 142 C ALA A 9 -3.982 -1.197 11.164 1.00 0.00 C ATOM 143 O ALA A 9 -5.211 -1.254 11.150 1.00 0.00 O ATOM 144 CB ALA A 9 -3.981 1.303 11.092 1.00 0.00 C ATOM 0 H ALA A 9 -1.725 -0.011 10.221 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.308 0.087 12.721 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.026 1.288 11.402 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.500 2.199 11.483 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.925 1.307 10.003 1.00 0.00 H new ATOM 150 N ASP A 10 -3.195 -2.207 10.792 1.00 0.00 N ATOM 151 CA ASP A 10 -3.734 -3.487 10.324 1.00 0.00 C ATOM 152 C ASP A 10 -4.462 -3.326 8.990 1.00 0.00 C ATOM 153 O ASP A 10 -3.958 -3.741 7.947 1.00 0.00 O ATOM 154 CB ASP A 10 -4.677 -4.090 11.368 1.00 0.00 C ATOM 155 CG ASP A 10 -5.174 -5.466 10.973 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.180 -5.545 10.237 1.00 0.00 O ATOM 157 OD2 ASP A 10 -4.558 -6.465 11.400 1.00 0.00 O ATOM 0 H ASP A 10 -2.176 -2.164 10.806 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.894 -4.165 10.175 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.160 -4.155 12.326 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.530 -3.426 11.510 1.00 0.00 H new ATOM 162 N TYR A 11 -5.654 -2.732 9.038 1.00 0.00 N ATOM 163 CA TYR A 11 -6.457 -2.510 7.838 1.00 0.00 C ATOM 164 C TYR A 11 -6.869 -3.833 7.202 1.00 0.00 C ATOM 165 O TYR A 11 -6.182 -4.355 6.323 1.00 0.00 O ATOM 166 CB TYR A 11 -5.687 -1.653 6.829 1.00 0.00 C ATOM 167 CG TYR A 11 -6.512 -1.221 5.638 1.00 0.00 C ATOM 168 CD1 TYR A 11 -7.383 -0.143 5.725 1.00 0.00 C ATOM 169 CD2 TYR A 11 -6.415 -1.889 4.425 1.00 0.00 C ATOM 170 CE1 TYR A 11 -8.135 0.258 4.637 1.00 0.00 C ATOM 171 CE2 TYR A 11 -7.164 -1.497 3.333 1.00 0.00 C ATOM 172 CZ TYR A 11 -8.022 -0.423 3.443 1.00 0.00 C ATOM 173 OH TYR A 11 -8.767 -0.027 2.356 1.00 0.00 O ATOM 0 H TYR A 11 -6.085 -2.395 9.899 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.362 -1.978 8.132 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.306 -0.766 7.336 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.822 -2.214 6.475 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.474 0.391 6.659 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.743 -2.729 4.334 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.807 1.099 4.721 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.078 -2.029 2.397 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.569 -0.610 1.594 1.00 0.00 H new ATOM 183 N LEU A 12 -7.993 -4.376 7.662 1.00 0.00 N ATOM 184 CA LEU A 12 -8.508 -5.637 7.141 1.00 0.00 C ATOM 185 C LEU A 12 -9.874 -5.427 6.483 1.00 0.00 C ATOM 186 O LEU A 12 -10.790 -4.897 7.112 1.00 0.00 O ATOM 187 CB LEU A 12 -8.622 -6.666 8.268 1.00 0.00 C ATOM 188 CG LEU A 12 -9.087 -8.058 7.834 1.00 0.00 C ATOM 189 CD1 LEU A 12 -8.030 -8.729 6.971 1.00 0.00 C ATOM 190 CD2 LEU A 12 -9.407 -8.914 9.050 1.00 0.00 C ATOM 0 H LEU A 12 -8.565 -3.960 8.397 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.813 -6.010 6.389 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.650 -6.760 8.753 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.316 -6.285 9.017 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.995 -7.949 7.241 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.378 -9.718 6.672 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.848 -8.124 6.083 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.105 -8.827 7.539 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.736 -9.901 8.724 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.515 -9.015 9.669 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.199 -8.441 9.630 1.00 0.00 H new ATOM 202 N PRO A 13 -10.036 -5.840 5.209 1.00 0.00 N ATOM 203 CA PRO A 13 -11.304 -5.678 4.488 1.00 0.00 C ATOM 204 C PRO A 13 -12.439 -6.483 5.114 1.00 0.00 C ATOM 205 O PRO A 13 -12.229 -7.592 5.605 1.00 0.00 O ATOM 206 CB PRO A 13 -10.999 -6.205 3.078 1.00 0.00 C ATOM 207 CG PRO A 13 -9.513 -6.232 2.979 1.00 0.00 C ATOM 208 CD PRO A 13 -9.014 -6.488 4.371 1.00 0.00 C ATOM 0 HA PRO A 13 -11.641 -4.641 4.505 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.421 -7.199 2.930 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.432 -5.558 2.315 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.181 -7.013 2.295 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.130 -5.287 2.594 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.935 -7.554 4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -8.026 -6.057 4.532 1.00 0.00 H new ATOM 216 N LEU A 14 -13.641 -5.916 5.092 1.00 0.00 N ATOM 217 CA LEU A 14 -14.812 -6.583 5.649 1.00 0.00 C ATOM 218 C LEU A 14 -15.835 -6.875 4.558 1.00 0.00 C ATOM 219 O LEU A 14 -16.635 -6.012 4.195 1.00 0.00 O ATOM 220 CB LEU A 14 -15.451 -5.726 6.744 1.00 0.00 C ATOM 221 CG LEU A 14 -14.609 -5.551 8.010 1.00 0.00 C ATOM 222 CD1 LEU A 14 -15.318 -4.641 9.000 1.00 0.00 C ATOM 223 CD2 LEU A 14 -14.312 -6.901 8.646 1.00 0.00 C ATOM 0 H LEU A 14 -13.829 -4.996 4.694 1.00 0.00 H new ATOM 0 HA LEU A 14 -14.485 -7.527 6.086 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.667 -4.740 6.332 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -16.406 -6.172 7.021 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.663 -5.087 7.731 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.705 -4.528 9.894 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -15.479 -3.664 8.545 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -16.279 -5.078 9.272 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.712 -6.756 9.545 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -15.248 -7.393 8.910 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.762 -7.523 7.940 1.00 0.00 H new ATOM 235 N GLY A 15 -15.800 -8.097 4.038 1.00 0.00 N ATOM 236 CA GLY A 15 -16.726 -8.484 2.992 1.00 0.00 C ATOM 237 C GLY A 15 -16.034 -8.726 1.666 1.00 0.00 C ATOM 238 O GLY A 15 -14.969 -9.343 1.617 1.00 0.00 O ATOM 0 H GLY A 15 -15.146 -8.826 4.323 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -17.253 -9.389 3.294 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -17.477 -7.704 2.869 1.00 0.00 H new ATOM 242 N ALA A 16 -16.639 -8.236 0.587 1.00 0.00 N ATOM 243 CA ALA A 16 -16.075 -8.399 -0.748 1.00 0.00 C ATOM 244 C ALA A 16 -15.775 -7.046 -1.385 1.00 0.00 C ATOM 245 O ALA A 16 -16.665 -6.395 -1.932 1.00 0.00 O ATOM 246 CB ALA A 16 -17.024 -9.202 -1.626 1.00 0.00 C ATOM 0 H ALA A 16 -17.520 -7.723 0.612 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.135 -8.943 -0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -16.591 -9.316 -2.620 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.184 -10.186 -1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.978 -8.680 -1.704 1.00 0.00 H new ATOM 252 N GLU A 17 -14.516 -6.626 -1.305 1.00 0.00 N ATOM 253 CA GLU A 17 -14.097 -5.349 -1.871 1.00 0.00 C ATOM 254 C GLU A 17 -13.458 -5.541 -3.242 1.00 0.00 C ATOM 255 O GLU A 17 -12.717 -6.499 -3.464 1.00 0.00 O ATOM 256 CB GLU A 17 -13.115 -4.645 -0.931 1.00 0.00 C ATOM 257 CG GLU A 17 -13.757 -4.111 0.340 1.00 0.00 C ATOM 258 CD GLU A 17 -14.442 -5.194 1.153 1.00 0.00 C ATOM 259 OE1 GLU A 17 -13.731 -6.015 1.768 1.00 0.00 O ATOM 260 OE2 GLU A 17 -15.691 -5.218 1.175 1.00 0.00 O ATOM 0 H GLU A 17 -13.768 -7.152 -0.853 1.00 0.00 H new ATOM 0 HA GLU A 17 -14.984 -4.727 -1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.322 -5.342 -0.661 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.645 -3.819 -1.464 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.994 -3.631 0.953 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -14.486 -3.344 0.079 1.00 0.00 H new ATOM 267 N GLN A 18 -13.751 -4.625 -4.160 1.00 0.00 N ATOM 268 CA GLN A 18 -13.207 -4.694 -5.512 1.00 0.00 C ATOM 269 C GLN A 18 -12.015 -3.757 -5.671 1.00 0.00 C ATOM 270 O GLN A 18 -11.962 -2.694 -5.050 1.00 0.00 O ATOM 271 CB GLN A 18 -14.286 -4.340 -6.538 1.00 0.00 C ATOM 272 CG GLN A 18 -15.500 -5.252 -6.486 1.00 0.00 C ATOM 273 CD GLN A 18 -16.519 -4.927 -7.560 1.00 0.00 C ATOM 274 OE1 GLN A 18 -17.424 -4.119 -7.349 1.00 0.00 O ATOM 275 NE2 GLN A 18 -16.376 -5.556 -8.721 1.00 0.00 N ATOM 0 H GLN A 18 -14.362 -3.826 -3.992 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.869 -5.715 -5.686 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -14.608 -3.312 -6.374 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -13.853 -4.383 -7.537 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -15.177 -6.287 -6.598 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -15.971 -5.169 -5.506 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -15.611 -6.218 -8.852 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -17.031 -5.377 -9.482 1.00 0.00 H new ATOM 284 N ASP A 19 -11.060 -4.161 -6.505 1.00 0.00 N ATOM 285 CA ASP A 19 -9.864 -3.362 -6.754 1.00 0.00 C ATOM 286 C ASP A 19 -9.100 -3.094 -5.460 1.00 0.00 C ATOM 287 O ASP A 19 -8.271 -2.186 -5.393 1.00 0.00 O ATOM 288 CB ASP A 19 -10.239 -2.037 -7.424 1.00 0.00 C ATOM 289 CG ASP A 19 -10.886 -2.237 -8.781 1.00 0.00 C ATOM 290 OD1 ASP A 19 -12.126 -2.376 -8.832 1.00 0.00 O ATOM 291 OD2 ASP A 19 -10.154 -2.255 -9.792 1.00 0.00 O ATOM 0 H ASP A 19 -11.092 -5.040 -7.021 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.216 -3.929 -7.422 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.922 -1.486 -6.777 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.344 -1.425 -7.538 1.00 0.00 H new ATOM 296 N ALA A 20 -9.381 -3.893 -4.435 1.00 0.00 N ATOM 297 CA ALA A 20 -8.719 -3.743 -3.146 1.00 0.00 C ATOM 298 C ALA A 20 -7.752 -4.893 -2.888 1.00 0.00 C ATOM 299 O ALA A 20 -7.940 -5.998 -3.397 1.00 0.00 O ATOM 300 CB ALA A 20 -9.751 -3.659 -2.031 1.00 0.00 C ATOM 0 H ALA A 20 -10.063 -4.651 -4.473 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.144 -2.817 -3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.243 -3.547 -1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.400 -2.800 -2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.350 -4.570 -2.020 1.00 0.00 H new ATOM 306 N ILE A 21 -6.720 -4.625 -2.097 1.00 0.00 N ATOM 307 CA ILE A 21 -5.725 -5.640 -1.772 1.00 0.00 C ATOM 308 C ILE A 21 -5.591 -5.813 -0.262 1.00 0.00 C ATOM 309 O ILE A 21 -5.504 -4.835 0.481 1.00 0.00 O ATOM 310 CB ILE A 21 -4.345 -5.296 -2.372 1.00 0.00 C ATOM 311 CG1 ILE A 21 -3.326 -6.385 -2.022 1.00 0.00 C ATOM 312 CG2 ILE A 21 -3.871 -3.935 -1.876 1.00 0.00 C ATOM 313 CD1 ILE A 21 -1.990 -6.214 -2.711 1.00 0.00 C ATOM 0 H ILE A 21 -6.550 -3.715 -1.669 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.073 -6.575 -2.211 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.440 -5.249 -3.457 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.170 -6.391 -0.943 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.741 -7.357 -2.289 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.897 -3.709 -2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.587 -3.169 -2.174 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.790 -3.952 -0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.321 -7.022 -2.414 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.132 -6.239 -3.791 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.553 -5.258 -2.425 1.00 0.00 H new ATOM 325 N THR A 22 -5.579 -7.065 0.183 1.00 0.00 N ATOM 326 CA THR A 22 -5.457 -7.368 1.604 1.00 0.00 C ATOM 327 C THR A 22 -4.119 -6.888 2.157 1.00 0.00 C ATOM 328 O THR A 22 -3.116 -6.859 1.444 1.00 0.00 O ATOM 329 CB THR A 22 -5.594 -8.879 1.872 1.00 0.00 C ATOM 330 OG1 THR A 22 -5.541 -9.132 3.281 1.00 0.00 O ATOM 331 CG2 THR A 22 -4.491 -9.658 1.169 1.00 0.00 C ATOM 0 H THR A 22 -5.652 -7.885 -0.419 1.00 0.00 H new ATOM 0 HA THR A 22 -6.267 -6.841 2.108 1.00 0.00 H new ATOM 0 HB THR A 22 -6.555 -9.210 1.479 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.630 -10.094 3.444 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.610 -10.722 1.374 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.552 -9.486 0.094 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.520 -9.324 1.535 1.00 0.00 H new ATOM 339 N LEU A 23 -4.113 -6.510 3.430 1.00 0.00 N ATOM 340 CA LEU A 23 -2.898 -6.034 4.081 1.00 0.00 C ATOM 341 C LEU A 23 -2.818 -6.533 5.519 1.00 0.00 C ATOM 342 O LEU A 23 -3.826 -6.915 6.113 1.00 0.00 O ATOM 343 CB LEU A 23 -2.841 -4.504 4.060 1.00 0.00 C ATOM 344 CG LEU A 23 -2.620 -3.877 2.682 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.705 -2.361 2.771 1.00 0.00 C ATOM 346 CD2 LEU A 23 -1.274 -4.300 2.110 1.00 0.00 C ATOM 0 H LEU A 23 -4.936 -6.524 4.032 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.046 -6.430 3.527 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.773 -4.116 4.472 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.039 -4.178 4.722 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.404 -4.231 2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.546 -1.929 1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.690 -2.073 3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.940 -1.993 3.455 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.136 -3.844 1.130 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.476 -3.974 2.778 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.245 -5.385 2.012 1.00 0.00 H new ATOM 358 N ARG A 24 -1.610 -6.524 6.070 1.00 0.00 N ATOM 359 CA ARG A 24 -1.387 -6.971 7.438 1.00 0.00 C ATOM 360 C ARG A 24 -0.483 -5.994 8.182 1.00 0.00 C ATOM 361 O ARG A 24 0.477 -5.471 7.617 1.00 0.00 O ATOM 362 CB ARG A 24 -0.770 -8.371 7.442 1.00 0.00 C ATOM 363 CG ARG A 24 -1.629 -9.411 6.742 1.00 0.00 C ATOM 364 CD ARG A 24 -0.952 -10.771 6.712 1.00 0.00 C ATOM 365 NE ARG A 24 -1.736 -11.754 5.968 1.00 0.00 N ATOM 366 CZ ARG A 24 -1.333 -12.998 5.732 1.00 0.00 C ATOM 367 NH1 ARG A 24 -0.156 -13.415 6.179 1.00 0.00 N ATOM 368 NH2 ARG A 24 -2.108 -13.830 5.048 1.00 0.00 N ATOM 0 H ARG A 24 -0.768 -6.211 5.588 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.349 -7.008 7.950 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.206 -8.331 6.958 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.602 -8.683 8.473 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.589 -9.493 7.252 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.837 -9.085 5.723 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.035 -10.675 6.259 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.801 -11.124 7.732 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.647 -11.468 5.608 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.443 -12.780 6.706 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.150 -14.371 5.996 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.015 -13.515 4.703 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.797 -14.785 4.868 1.00 0.00 H new ATOM 382 N GLU A 25 -0.801 -5.748 9.449 1.00 0.00 N ATOM 383 CA GLU A 25 -0.022 -4.830 10.272 1.00 0.00 C ATOM 384 C GLU A 25 1.454 -5.216 10.280 1.00 0.00 C ATOM 385 O GLU A 25 1.851 -6.180 10.933 1.00 0.00 O ATOM 386 CB GLU A 25 -0.565 -4.807 11.703 1.00 0.00 C ATOM 387 CG GLU A 25 0.196 -3.874 12.629 1.00 0.00 C ATOM 388 CD GLU A 25 -0.333 -3.903 14.050 1.00 0.00 C ATOM 389 OE1 GLU A 25 0.065 -4.809 14.813 1.00 0.00 O ATOM 390 OE2 GLU A 25 -1.144 -3.020 14.399 1.00 0.00 O ATOM 0 H GLU A 25 -1.595 -6.173 9.929 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.112 -3.833 9.840 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.613 -4.507 11.680 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.531 -5.817 12.111 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.250 -4.151 12.632 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.135 -2.856 12.243 1.00 0.00 H new ATOM 397 N GLY A 26 2.262 -4.455 9.544 1.00 0.00 N ATOM 398 CA GLY A 26 3.685 -4.729 9.479 1.00 0.00 C ATOM 399 C GLY A 26 4.174 -4.937 8.059 1.00 0.00 C ATOM 400 O GLY A 26 5.254 -5.488 7.843 1.00 0.00 O ATOM 0 H GLY A 26 1.955 -3.654 8.992 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.232 -3.901 9.930 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.908 -5.617 10.070 1.00 0.00 H new ATOM 404 N GLN A 27 3.380 -4.495 7.089 1.00 0.00 N ATOM 405 CA GLN A 27 3.728 -4.634 5.688 1.00 0.00 C ATOM 406 C GLN A 27 4.259 -3.321 5.119 1.00 0.00 C ATOM 407 O GLN A 27 3.949 -2.243 5.626 1.00 0.00 O ATOM 408 CB GLN A 27 2.497 -5.080 4.908 1.00 0.00 C ATOM 409 CG GLN A 27 2.556 -6.524 4.435 1.00 0.00 C ATOM 410 CD GLN A 27 3.790 -6.839 3.603 1.00 0.00 C ATOM 411 OE1 GLN A 27 4.245 -5.874 2.810 1.00 0.00 O flip ATOM 412 NE2 GLN A 27 4.322 -7.947 3.666 1.00 0.00 N flip ATOM 0 H GLN A 27 2.485 -4.035 7.255 1.00 0.00 H new ATOM 0 HA GLN A 27 4.516 -5.381 5.596 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.615 -4.949 5.535 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.372 -4.429 4.042 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.534 -7.184 5.303 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.665 -6.742 3.846 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.942 -8.661 4.288 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.143 -8.152 3.097 1.00 0.00 H new ATOM 421 N TYR A 28 5.061 -3.423 4.063 1.00 0.00 N ATOM 422 CA TYR A 28 5.633 -2.247 3.415 1.00 0.00 C ATOM 423 C TYR A 28 5.238 -2.213 1.940 1.00 0.00 C ATOM 424 O TYR A 28 5.206 -3.251 1.279 1.00 0.00 O ATOM 425 CB TYR A 28 7.157 -2.257 3.544 1.00 0.00 C ATOM 426 CG TYR A 28 7.655 -2.693 4.904 1.00 0.00 C ATOM 427 CD1 TYR A 28 7.679 -1.808 5.974 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.104 -3.990 5.114 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.136 -2.204 7.217 1.00 0.00 C ATOM 430 CE2 TYR A 28 8.564 -4.394 6.353 1.00 0.00 C ATOM 431 CZ TYR A 28 8.577 -3.498 7.401 1.00 0.00 C ATOM 432 OH TYR A 28 9.034 -3.896 8.636 1.00 0.00 O ATOM 0 H TYR A 28 5.330 -4.310 3.637 1.00 0.00 H new ATOM 0 HA TYR A 28 5.243 -1.356 3.908 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.571 -2.922 2.786 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.536 -1.257 3.333 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.335 -0.794 5.833 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.094 -4.695 4.296 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.148 -1.504 8.040 1.00 0.00 H new ATOM 0 HE2 TYR A 28 8.911 -5.406 6.500 1.00 0.00 H new ATOM 0 HH TYR A 28 9.306 -4.837 8.597 1.00 0.00 H new ATOM 442 N VAL A 29 4.938 -1.022 1.425 1.00 0.00 N ATOM 443 CA VAL A 29 4.543 -0.885 0.026 1.00 0.00 C ATOM 444 C VAL A 29 4.764 0.535 -0.500 1.00 0.00 C ATOM 445 O VAL A 29 4.228 1.500 0.041 1.00 0.00 O ATOM 446 CB VAL A 29 3.059 -1.267 -0.155 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.197 -0.575 0.890 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.579 -0.927 -1.558 1.00 0.00 C ATOM 0 H VAL A 29 4.961 -0.147 1.949 1.00 0.00 H new ATOM 0 HA VAL A 29 5.175 -1.563 -0.548 1.00 0.00 H new ATOM 0 HB VAL A 29 2.966 -2.344 -0.018 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.154 -0.857 0.746 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.520 -0.877 1.886 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.298 0.505 0.788 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.530 -1.206 -1.661 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.689 0.144 -1.731 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.174 -1.475 -2.289 1.00 0.00 H new ATOM 458 N GLU A 30 5.547 0.645 -1.572 1.00 0.00 N ATOM 459 CA GLU A 30 5.829 1.931 -2.201 1.00 0.00 C ATOM 460 C GLU A 30 4.620 2.424 -2.989 1.00 0.00 C ATOM 461 O GLU A 30 3.799 1.629 -3.447 1.00 0.00 O ATOM 462 CB GLU A 30 7.037 1.804 -3.132 1.00 0.00 C ATOM 463 CG GLU A 30 6.819 0.829 -4.279 1.00 0.00 C ATOM 464 CD GLU A 30 8.059 0.641 -5.131 1.00 0.00 C ATOM 465 OE1 GLU A 30 8.313 1.496 -6.005 1.00 0.00 O ATOM 466 OE2 GLU A 30 8.775 -0.362 -4.926 1.00 0.00 O ATOM 0 H GLU A 30 6.000 -0.149 -2.025 1.00 0.00 H new ATOM 0 HA GLU A 30 6.051 2.655 -1.417 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.276 2.786 -3.541 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.901 1.482 -2.551 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.510 -0.136 -3.877 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.003 1.189 -4.906 1.00 0.00 H new ATOM 473 N VAL A 31 4.513 3.741 -3.144 1.00 0.00 N ATOM 474 CA VAL A 31 3.402 4.336 -3.875 1.00 0.00 C ATOM 475 C VAL A 31 3.776 4.612 -5.329 1.00 0.00 C ATOM 476 O VAL A 31 4.907 4.995 -5.626 1.00 0.00 O ATOM 477 CB VAL A 31 2.933 5.649 -3.217 1.00 0.00 C ATOM 478 CG1 VAL A 31 4.047 6.686 -3.231 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.688 6.182 -3.913 1.00 0.00 C ATOM 0 H VAL A 31 5.183 4.415 -2.773 1.00 0.00 H new ATOM 0 HA VAL A 31 2.587 3.613 -3.847 1.00 0.00 H new ATOM 0 HB VAL A 31 2.679 5.440 -2.178 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.695 7.605 -2.762 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.907 6.304 -2.680 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.338 6.893 -4.261 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.372 7.109 -3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.912 6.373 -4.962 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.888 5.446 -3.841 1.00 0.00 H new ATOM 489 N LEU A 32 2.818 4.412 -6.230 1.00 0.00 N ATOM 490 CA LEU A 32 3.039 4.646 -7.653 1.00 0.00 C ATOM 491 C LEU A 32 2.460 5.992 -8.075 1.00 0.00 C ATOM 492 O LEU A 32 3.194 6.963 -8.265 1.00 0.00 O ATOM 493 CB LEU A 32 2.405 3.531 -8.487 1.00 0.00 C ATOM 494 CG LEU A 32 3.028 2.147 -8.309 1.00 0.00 C ATOM 495 CD1 LEU A 32 2.258 1.112 -9.115 1.00 0.00 C ATOM 496 CD2 LEU A 32 4.493 2.166 -8.724 1.00 0.00 C ATOM 0 H LEU A 32 1.879 4.088 -5.999 1.00 0.00 H new ATOM 0 HA LEU A 32 4.115 4.653 -7.828 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.346 3.470 -8.236 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.468 3.807 -9.540 1.00 0.00 H new ATOM 0 HG LEU A 32 2.973 1.874 -7.255 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.714 0.131 -8.978 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.223 1.082 -8.774 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.285 1.380 -10.171 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.922 1.173 -8.591 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.571 2.458 -9.771 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.037 2.881 -8.107 1.00 0.00 H new ATOM 508 N ASP A 33 1.139 6.041 -8.220 1.00 0.00 N ATOM 509 CA ASP A 33 0.456 7.264 -8.623 1.00 0.00 C ATOM 510 C ASP A 33 -0.528 7.717 -7.548 1.00 0.00 C ATOM 511 O ASP A 33 -0.885 6.947 -6.655 1.00 0.00 O ATOM 512 CB ASP A 33 -0.279 7.050 -9.946 1.00 0.00 C ATOM 513 CG ASP A 33 0.639 6.542 -11.041 1.00 0.00 C ATOM 514 OD1 ASP A 33 1.288 7.376 -11.707 1.00 0.00 O ATOM 515 OD2 ASP A 33 0.710 5.310 -11.233 1.00 0.00 O ATOM 0 H ASP A 33 0.520 5.246 -8.064 1.00 0.00 H new ATOM 0 HA ASP A 33 1.207 8.043 -8.755 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.091 6.338 -9.797 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.733 7.989 -10.263 1.00 0.00 H new ATOM 520 N ALA A 34 -0.962 8.970 -7.641 1.00 0.00 N ATOM 521 CA ALA A 34 -1.906 9.527 -6.679 1.00 0.00 C ATOM 522 C ALA A 34 -3.344 9.204 -7.072 1.00 0.00 C ATOM 523 O ALA A 34 -3.923 8.231 -6.592 1.00 0.00 O ATOM 524 CB ALA A 34 -1.713 11.031 -6.555 1.00 0.00 C ATOM 0 H ALA A 34 -0.675 9.619 -8.373 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.710 9.069 -5.709 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.425 11.431 -5.833 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.698 11.241 -6.218 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.877 11.500 -7.525 1.00 0.00 H new ATOM 530 N ALA A 35 -3.908 10.027 -7.954 1.00 0.00 N ATOM 531 CA ALA A 35 -5.279 9.840 -8.424 1.00 0.00 C ATOM 532 C ALA A 35 -6.274 9.852 -7.267 1.00 0.00 C ATOM 533 O ALA A 35 -6.401 8.870 -6.535 1.00 0.00 O ATOM 534 CB ALA A 35 -5.396 8.544 -9.211 1.00 0.00 C ATOM 0 H ALA A 35 -3.434 10.834 -8.359 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.523 10.676 -9.080 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.423 8.418 -9.555 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.727 8.579 -10.071 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.122 7.704 -8.572 1.00 0.00 H new ATOM 540 N HIS A 36 -6.979 10.972 -7.115 1.00 0.00 N ATOM 541 CA HIS A 36 -7.974 11.132 -6.055 1.00 0.00 C ATOM 542 C HIS A 36 -7.324 11.087 -4.670 1.00 0.00 C ATOM 543 O HIS A 36 -6.788 10.056 -4.265 1.00 0.00 O ATOM 544 CB HIS A 36 -9.050 10.047 -6.159 1.00 0.00 C ATOM 545 CG HIS A 36 -9.755 10.024 -7.480 1.00 0.00 C ATOM 546 ND1 HIS A 36 -9.953 8.869 -8.207 1.00 0.00 N ATOM 547 CD2 HIS A 36 -10.313 11.023 -8.205 1.00 0.00 C ATOM 548 CE1 HIS A 36 -10.602 9.158 -9.320 1.00 0.00 C ATOM 549 NE2 HIS A 36 -10.832 10.457 -9.343 1.00 0.00 N ATOM 0 H HIS A 36 -6.878 11.789 -7.718 1.00 0.00 H new ATOM 0 HA HIS A 36 -8.438 12.110 -6.185 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -8.590 9.074 -5.985 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -9.784 10.199 -5.368 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.344 12.069 -7.938 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -10.895 8.451 -10.082 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -11.317 10.960 -10.086 1.00 0.00 H new ATOM 558 N PRO A 37 -7.363 12.208 -3.920 1.00 0.00 N ATOM 559 CA PRO A 37 -6.775 12.285 -2.574 1.00 0.00 C ATOM 560 C PRO A 37 -7.316 11.211 -1.634 1.00 0.00 C ATOM 561 O PRO A 37 -6.663 10.845 -0.657 1.00 0.00 O ATOM 562 CB PRO A 37 -7.197 13.674 -2.090 1.00 0.00 C ATOM 563 CG PRO A 37 -7.380 14.455 -3.326 1.00 0.00 C ATOM 564 CD PRO A 37 -7.969 13.497 -4.319 1.00 0.00 C ATOM 0 HA PRO A 37 -5.697 12.126 -2.592 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -8.118 13.629 -1.509 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.436 14.119 -1.448 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -8.042 15.305 -3.159 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -6.431 14.856 -3.682 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.057 13.469 -4.260 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.712 13.766 -5.344 1.00 0.00 H new ATOM 572 N LEU A 38 -8.511 10.711 -1.935 1.00 0.00 N ATOM 573 CA LEU A 38 -9.139 9.680 -1.113 1.00 0.00 C ATOM 574 C LEU A 38 -8.239 8.455 -0.991 1.00 0.00 C ATOM 575 O LEU A 38 -7.889 8.037 0.114 1.00 0.00 O ATOM 576 CB LEU A 38 -10.494 9.272 -1.700 1.00 0.00 C ATOM 577 CG LEU A 38 -11.618 10.298 -1.530 1.00 0.00 C ATOM 578 CD1 LEU A 38 -11.390 11.500 -2.432 1.00 0.00 C ATOM 579 CD2 LEU A 38 -12.967 9.659 -1.821 1.00 0.00 C ATOM 0 H LEU A 38 -9.064 11.002 -2.741 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.295 10.098 -0.118 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.365 9.072 -2.764 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -10.805 8.336 -1.235 1.00 0.00 H new ATOM 0 HG LEU A 38 -11.614 10.644 -0.496 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.200 12.216 -2.295 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -10.441 11.972 -2.176 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.365 11.175 -3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -13.756 10.401 -1.696 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -12.979 9.285 -2.845 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -13.134 8.832 -1.131 1.00 0.00 H new ATOM 591 N ARG A 39 -7.868 7.883 -2.131 1.00 0.00 N ATOM 592 CA ARG A 39 -7.009 6.706 -2.151 1.00 0.00 C ATOM 593 C ARG A 39 -5.955 6.821 -3.248 1.00 0.00 C ATOM 594 O ARG A 39 -6.242 7.292 -4.349 1.00 0.00 O ATOM 595 CB ARG A 39 -7.847 5.441 -2.358 1.00 0.00 C ATOM 596 CG ARG A 39 -8.541 5.381 -3.709 1.00 0.00 C ATOM 597 CD ARG A 39 -9.444 4.162 -3.817 1.00 0.00 C ATOM 598 NE ARG A 39 -9.971 3.987 -5.168 1.00 0.00 N ATOM 599 CZ ARG A 39 -11.176 3.490 -5.433 1.00 0.00 C ATOM 600 NH1 ARG A 39 -11.986 3.137 -4.444 1.00 0.00 N ATOM 601 NH2 ARG A 39 -11.573 3.350 -6.691 1.00 0.00 N ATOM 0 H ARG A 39 -8.149 8.216 -3.053 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.499 6.641 -1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.203 4.568 -2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.598 5.381 -1.571 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.130 6.286 -3.857 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.794 5.353 -4.502 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -8.886 3.271 -3.528 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.272 4.261 -3.115 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.381 4.262 -5.953 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.686 3.246 -3.475 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.909 2.756 -4.652 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.954 3.623 -7.454 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.497 2.969 -6.895 1.00 0.00 H new ATOM 615 N TRP A 40 -4.735 6.392 -2.940 1.00 0.00 N ATOM 616 CA TRP A 40 -3.640 6.449 -3.902 1.00 0.00 C ATOM 617 C TRP A 40 -3.243 5.049 -4.363 1.00 0.00 C ATOM 618 O TRP A 40 -3.423 4.071 -3.638 1.00 0.00 O ATOM 619 CB TRP A 40 -2.431 7.168 -3.294 1.00 0.00 C ATOM 620 CG TRP A 40 -2.700 8.600 -2.934 1.00 0.00 C ATOM 621 CD1 TRP A 40 -3.633 9.428 -3.494 1.00 0.00 C ATOM 622 CD2 TRP A 40 -2.021 9.377 -1.939 1.00 0.00 C ATOM 623 NE1 TRP A 40 -3.579 10.668 -2.904 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.598 10.663 -1.949 1.00 0.00 C ATOM 625 CE3 TRP A 40 -0.984 9.112 -1.040 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -2.172 11.676 -1.093 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -0.562 10.120 -0.193 1.00 0.00 C ATOM 628 CH2 TRP A 40 -1.155 11.388 -0.225 1.00 0.00 C ATOM 0 H TRP A 40 -4.480 6.002 -2.033 1.00 0.00 H new ATOM 0 HA TRP A 40 -3.984 7.010 -4.771 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.112 6.632 -2.400 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.603 7.130 -4.002 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.313 9.148 -4.285 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -4.173 11.463 -3.139 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.521 8.137 -1.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.629 12.654 -1.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.239 9.926 0.505 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.802 12.154 0.449 1.00 0.00 H new ATOM 639 N LEU A 41 -2.701 4.965 -5.576 1.00 0.00 N ATOM 640 CA LEU A 41 -2.279 3.686 -6.142 1.00 0.00 C ATOM 641 C LEU A 41 -0.927 3.261 -5.578 1.00 0.00 C ATOM 642 O LEU A 41 0.021 4.045 -5.560 1.00 0.00 O ATOM 643 CB LEU A 41 -2.202 3.786 -7.669 1.00 0.00 C ATOM 644 CG LEU A 41 -1.771 2.503 -8.388 1.00 0.00 C ATOM 645 CD1 LEU A 41 -2.749 1.373 -8.103 1.00 0.00 C ATOM 646 CD2 LEU A 41 -1.657 2.745 -9.886 1.00 0.00 C ATOM 0 H LEU A 41 -2.544 5.767 -6.186 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.017 2.932 -5.869 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.180 4.084 -8.047 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.504 4.581 -7.930 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.791 2.211 -8.010 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.425 0.471 -8.623 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.781 1.182 -7.030 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.743 1.655 -8.451 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.350 1.824 -10.381 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.623 3.063 -10.278 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.916 3.522 -10.074 1.00 0.00 H new ATOM 658 N VAL A 42 -0.847 2.015 -5.114 1.00 0.00 N ATOM 659 CA VAL A 42 0.390 1.486 -4.545 1.00 0.00 C ATOM 660 C VAL A 42 0.591 0.017 -4.916 1.00 0.00 C ATOM 661 O VAL A 42 -0.371 -0.746 -5.011 1.00 0.00 O ATOM 662 CB VAL A 42 0.403 1.617 -3.006 1.00 0.00 C ATOM 663 CG1 VAL A 42 0.261 3.071 -2.584 1.00 0.00 C ATOM 664 CG2 VAL A 42 -0.700 0.770 -2.385 1.00 0.00 C ATOM 0 H VAL A 42 -1.624 1.354 -5.121 1.00 0.00 H new ATOM 0 HA VAL A 42 1.204 2.078 -4.964 1.00 0.00 H new ATOM 0 HB VAL A 42 1.364 1.250 -2.644 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.273 3.137 -1.496 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.089 3.651 -2.992 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.681 3.469 -2.961 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.674 0.876 -1.301 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.668 1.103 -2.759 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.549 -0.276 -2.651 1.00 0.00 H new ATOM 674 N ARG A 43 1.848 -0.370 -5.124 1.00 0.00 N ATOM 675 CA ARG A 43 2.179 -1.750 -5.470 1.00 0.00 C ATOM 676 C ARG A 43 3.148 -2.341 -4.449 1.00 0.00 C ATOM 677 O ARG A 43 4.219 -1.787 -4.201 1.00 0.00 O ATOM 678 CB ARG A 43 2.782 -1.828 -6.877 1.00 0.00 C ATOM 679 CG ARG A 43 4.075 -1.045 -7.038 1.00 0.00 C ATOM 680 CD ARG A 43 4.762 -1.366 -8.356 1.00 0.00 C ATOM 681 NE ARG A 43 5.306 -2.722 -8.373 1.00 0.00 N ATOM 682 CZ ARG A 43 6.034 -3.213 -9.372 1.00 0.00 C ATOM 683 NH1 ARG A 43 6.296 -2.466 -10.435 1.00 0.00 N ATOM 684 NH2 ARG A 43 6.500 -4.452 -9.307 1.00 0.00 N ATOM 0 H ARG A 43 2.653 0.253 -5.059 1.00 0.00 H new ATOM 0 HA ARG A 43 1.258 -2.332 -5.456 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.969 -2.873 -7.124 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.052 -1.456 -7.596 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.863 0.023 -6.988 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.747 -1.276 -6.211 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.050 -1.251 -9.173 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.566 -0.651 -8.530 1.00 0.00 H new ATOM 0 HE ARG A 43 5.117 -3.326 -7.573 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.939 -1.512 -10.488 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.855 -2.845 -11.200 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.300 -5.030 -8.490 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.058 -4.828 -10.074 1.00 0.00 H new ATOM 698 N THR A 44 2.761 -3.462 -3.850 1.00 0.00 N ATOM 699 CA THR A 44 3.597 -4.116 -2.851 1.00 0.00 C ATOM 700 C THR A 44 4.880 -4.658 -3.470 1.00 0.00 C ATOM 701 O THR A 44 4.848 -5.330 -4.501 1.00 0.00 O ATOM 702 CB THR A 44 2.853 -5.271 -2.157 1.00 0.00 C ATOM 703 OG1 THR A 44 2.546 -6.299 -3.107 1.00 0.00 O ATOM 704 CG2 THR A 44 1.571 -4.776 -1.506 1.00 0.00 C ATOM 0 H THR A 44 1.877 -3.935 -4.038 1.00 0.00 H new ATOM 0 HA THR A 44 3.846 -3.356 -2.110 1.00 0.00 H new ATOM 0 HB THR A 44 3.502 -5.677 -1.381 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.928 -5.947 -3.781 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.063 -5.610 -1.022 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.811 -4.016 -0.762 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.919 -4.346 -2.267 1.00 0.00 H new ATOM 712 N LYS A 45 6.008 -4.360 -2.833 1.00 0.00 N ATOM 713 CA LYS A 45 7.304 -4.819 -3.316 1.00 0.00 C ATOM 714 C LYS A 45 7.398 -6.345 -3.237 1.00 0.00 C ATOM 715 O LYS A 45 7.386 -6.912 -2.145 1.00 0.00 O ATOM 716 CB LYS A 45 8.428 -4.183 -2.498 1.00 0.00 C ATOM 717 CG LYS A 45 8.397 -2.663 -2.511 1.00 0.00 C ATOM 718 CD LYS A 45 9.434 -2.066 -1.570 1.00 0.00 C ATOM 719 CE LYS A 45 10.841 -2.145 -2.148 1.00 0.00 C ATOM 720 NZ LYS A 45 11.383 -3.532 -2.120 1.00 0.00 N ATOM 0 H LYS A 45 6.050 -3.802 -1.980 1.00 0.00 H new ATOM 0 HA LYS A 45 7.409 -4.517 -4.358 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.360 -4.532 -1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.388 -4.523 -2.887 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.578 -2.305 -3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.404 -2.318 -2.223 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.183 -1.025 -1.368 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.404 -2.592 -0.616 1.00 0.00 H new ATOM 0 HE2 LYS A 45 10.831 -1.781 -3.175 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.502 -1.487 -1.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.384 -3.508 -1.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.844 -4.102 -1.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.300 -3.956 -3.066 1.00 0.00 H new ATOM 734 N PRO A 46 7.492 -7.033 -4.393 1.00 0.00 N ATOM 735 CA PRO A 46 7.579 -8.496 -4.430 1.00 0.00 C ATOM 736 C PRO A 46 8.949 -9.013 -4.011 1.00 0.00 C ATOM 737 O PRO A 46 9.835 -8.241 -3.646 1.00 0.00 O ATOM 738 CB PRO A 46 7.319 -8.823 -5.900 1.00 0.00 C ATOM 739 CG PRO A 46 7.804 -7.625 -6.640 1.00 0.00 C ATOM 740 CD PRO A 46 7.522 -6.445 -5.749 1.00 0.00 C ATOM 0 HA PRO A 46 6.878 -8.961 -3.737 1.00 0.00 H new ATOM 0 HB2 PRO A 46 7.853 -9.722 -6.207 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.260 -9.002 -6.085 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.869 -7.705 -6.856 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.291 -7.523 -7.596 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.295 -5.682 -5.838 1.00 0.00 H new ATOM 0 HD3 PRO A 46 6.574 -5.970 -6.001 1.00 0.00 H new ATOM 806 N PRO A 51 4.629 -13.062 -6.150 1.00 0.00 N ATOM 807 CA PRO A 51 4.049 -12.284 -7.251 1.00 0.00 C ATOM 808 C PRO A 51 3.750 -10.845 -6.844 1.00 0.00 C ATOM 809 O PRO A 51 3.369 -10.579 -5.703 1.00 0.00 O ATOM 810 CB PRO A 51 2.750 -13.031 -7.574 1.00 0.00 C ATOM 811 CG PRO A 51 2.439 -13.801 -6.338 1.00 0.00 C ATOM 812 CD PRO A 51 3.765 -14.193 -5.768 1.00 0.00 C ATOM 0 HA PRO A 51 4.730 -12.206 -8.098 1.00 0.00 H new ATOM 0 HB2 PRO A 51 1.946 -12.338 -7.822 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.876 -13.692 -8.431 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.871 -13.196 -5.631 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.834 -14.679 -6.564 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.719 -14.320 -4.686 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.123 -15.135 -6.185 1.00 0.00 H new ATOM 820 N SER A 52 3.924 -9.919 -7.783 1.00 0.00 N ATOM 821 CA SER A 52 3.678 -8.505 -7.520 1.00 0.00 C ATOM 822 C SER A 52 2.198 -8.167 -7.669 1.00 0.00 C ATOM 823 O SER A 52 1.605 -8.387 -8.724 1.00 0.00 O ATOM 824 CB SER A 52 4.505 -7.638 -8.470 1.00 0.00 C ATOM 825 OG SER A 52 4.158 -7.889 -9.821 1.00 0.00 O ATOM 0 H SER A 52 4.235 -10.123 -8.733 1.00 0.00 H new ATOM 0 HA SER A 52 3.976 -8.299 -6.492 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.344 -6.585 -8.239 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.566 -7.839 -8.320 1.00 0.00 H new ATOM 0 HG SER A 52 3.203 -8.101 -9.880 1.00 0.00 H new ATOM 831 N ARG A 53 1.611 -7.625 -6.605 1.00 0.00 N ATOM 832 CA ARG A 53 0.201 -7.250 -6.612 1.00 0.00 C ATOM 833 C ARG A 53 0.031 -5.788 -6.209 1.00 0.00 C ATOM 834 O ARG A 53 0.606 -5.338 -5.219 1.00 0.00 O ATOM 835 CB ARG A 53 -0.595 -8.145 -5.659 1.00 0.00 C ATOM 836 CG ARG A 53 -0.608 -9.615 -6.057 1.00 0.00 C ATOM 837 CD ARG A 53 -1.594 -9.883 -7.183 1.00 0.00 C ATOM 838 NE ARG A 53 -1.164 -9.293 -8.447 1.00 0.00 N ATOM 839 CZ ARG A 53 -1.938 -9.206 -9.524 1.00 0.00 C ATOM 840 NH1 ARG A 53 -3.183 -9.662 -9.491 1.00 0.00 N ATOM 841 NH2 ARG A 53 -1.467 -8.658 -10.636 1.00 0.00 N ATOM 0 H ARG A 53 2.092 -7.436 -5.726 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.180 -7.382 -7.625 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -0.177 -8.054 -4.657 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.622 -7.783 -5.610 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.392 -9.917 -6.369 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -0.869 -10.224 -5.192 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -1.715 -10.959 -7.309 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.571 -9.482 -6.911 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.214 -8.926 -8.507 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.550 -10.081 -8.637 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.773 -9.593 -10.320 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.511 -8.303 -10.665 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.061 -8.591 -11.463 1.00 0.00 H new ATOM 855 N GLN A 54 -0.762 -5.052 -6.982 1.00 0.00 N ATOM 856 CA GLN A 54 -1.005 -3.642 -6.702 1.00 0.00 C ATOM 857 C GLN A 54 -2.489 -3.380 -6.456 1.00 0.00 C ATOM 858 O GLN A 54 -3.344 -3.832 -7.218 1.00 0.00 O ATOM 859 CB GLN A 54 -0.501 -2.775 -7.857 1.00 0.00 C ATOM 860 CG GLN A 54 -1.049 -3.183 -9.214 1.00 0.00 C ATOM 861 CD GLN A 54 -0.582 -2.267 -10.329 1.00 0.00 C ATOM 862 OE1 GLN A 54 0.503 -1.689 -10.261 1.00 0.00 O ATOM 863 NE2 GLN A 54 -1.403 -2.130 -11.365 1.00 0.00 N ATOM 0 H GLN A 54 -1.246 -5.409 -7.806 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.457 -3.379 -5.797 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.770 -1.737 -7.664 1.00 0.00 H new ATOM 0 HB3 GLN A 54 0.588 -2.822 -7.886 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.740 -4.205 -9.434 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.138 -3.180 -9.178 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.293 -2.628 -11.380 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -1.143 -1.527 -12.145 1.00 0.00 H new ATOM 872 N GLY A 55 -2.785 -2.647 -5.387 1.00 0.00 N ATOM 873 CA GLY A 55 -4.165 -2.335 -5.056 1.00 0.00 C ATOM 874 C GLY A 55 -4.309 -0.985 -4.380 1.00 0.00 C ATOM 875 O GLY A 55 -3.346 -0.456 -3.823 1.00 0.00 O ATOM 0 H GLY A 55 -2.093 -2.263 -4.743 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.765 -2.348 -5.966 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.562 -3.110 -4.401 1.00 0.00 H new ATOM 879 N TRP A 56 -5.517 -0.428 -4.427 1.00 0.00 N ATOM 880 CA TRP A 56 -5.784 0.870 -3.814 1.00 0.00 C ATOM 881 C TRP A 56 -6.048 0.718 -2.319 1.00 0.00 C ATOM 882 O TRP A 56 -6.880 -0.089 -1.904 1.00 0.00 O ATOM 883 CB TRP A 56 -6.982 1.541 -4.491 1.00 0.00 C ATOM 884 CG TRP A 56 -6.834 1.665 -5.978 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.071 0.694 -6.909 1.00 0.00 C ATOM 886 CD2 TRP A 56 -6.416 2.826 -6.706 1.00 0.00 C ATOM 887 NE1 TRP A 56 -6.823 1.180 -8.170 1.00 0.00 N ATOM 888 CE2 TRP A 56 -6.421 2.486 -8.072 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.038 4.121 -6.335 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -6.063 3.393 -9.067 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -5.682 5.020 -7.324 1.00 0.00 C ATOM 892 CH2 TRP A 56 -5.698 4.652 -8.675 1.00 0.00 C ATOM 0 H TRP A 56 -6.324 -0.854 -4.882 1.00 0.00 H new ATOM 0 HA TRP A 56 -4.903 1.498 -3.948 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -7.883 0.968 -4.270 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.122 2.534 -4.063 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -7.404 -0.309 -6.687 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -6.922 0.654 -9.038 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.024 4.413 -5.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -6.073 3.113 -10.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -5.387 6.022 -7.050 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -5.416 5.378 -9.424 1.00 0.00 H new ATOM 903 N VAL A 57 -5.336 1.503 -1.515 1.00 0.00 N ATOM 904 CA VAL A 57 -5.492 1.451 -0.066 1.00 0.00 C ATOM 905 C VAL A 57 -5.722 2.843 0.516 1.00 0.00 C ATOM 906 O VAL A 57 -5.585 3.848 -0.180 1.00 0.00 O ATOM 907 CB VAL A 57 -4.258 0.820 0.607 1.00 0.00 C ATOM 908 CG1 VAL A 57 -4.015 -0.580 0.064 1.00 0.00 C ATOM 909 CG2 VAL A 57 -3.029 1.696 0.410 1.00 0.00 C ATOM 0 H VAL A 57 -4.647 2.181 -1.842 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.365 0.831 0.136 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.451 0.745 1.677 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.140 -1.012 0.550 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.886 -1.204 0.264 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.845 -0.529 -1.011 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.170 1.231 0.893 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.829 1.808 -0.656 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.207 2.677 0.851 1.00 0.00 H new ATOM 919 N SER A 58 -6.072 2.889 1.798 1.00 0.00 N ATOM 920 CA SER A 58 -6.322 4.154 2.479 1.00 0.00 C ATOM 921 C SER A 58 -5.015 4.761 2.989 1.00 0.00 C ATOM 922 O SER A 58 -4.408 4.234 3.921 1.00 0.00 O ATOM 923 CB SER A 58 -7.288 3.944 3.646 1.00 0.00 C ATOM 924 OG SER A 58 -8.528 3.426 3.197 1.00 0.00 O ATOM 0 H SER A 58 -6.189 2.064 2.386 1.00 0.00 H new ATOM 0 HA SER A 58 -6.770 4.844 1.764 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.845 3.259 4.369 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.451 4.890 4.161 1.00 0.00 H new ATOM 0 HG SER A 58 -8.565 2.464 3.378 1.00 0.00 H new ATOM 930 N PRO A 59 -4.560 5.882 2.390 1.00 0.00 N ATOM 931 CA PRO A 59 -3.316 6.542 2.801 1.00 0.00 C ATOM 932 C PRO A 59 -3.436 7.217 4.163 1.00 0.00 C ATOM 933 O PRO A 59 -2.450 7.708 4.711 1.00 0.00 O ATOM 934 CB PRO A 59 -3.090 7.587 1.706 1.00 0.00 C ATOM 935 CG PRO A 59 -4.452 7.886 1.185 1.00 0.00 C ATOM 936 CD PRO A 59 -5.218 6.595 1.275 1.00 0.00 C ATOM 0 HA PRO A 59 -2.497 5.831 2.909 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.613 8.482 2.105 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.440 7.203 0.920 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.933 8.668 1.773 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.407 8.243 0.156 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.275 6.768 1.477 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -5.160 6.028 0.346 1.00 0.00 H new ATOM 944 N ALA A 60 -4.649 7.236 4.704 1.00 0.00 N ATOM 945 CA ALA A 60 -4.898 7.853 6.001 1.00 0.00 C ATOM 946 C ALA A 60 -4.307 7.017 7.132 1.00 0.00 C ATOM 947 O ALA A 60 -4.118 7.507 8.245 1.00 0.00 O ATOM 948 CB ALA A 60 -6.391 8.052 6.214 1.00 0.00 C ATOM 0 H ALA A 60 -5.475 6.831 4.264 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.408 8.826 6.011 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -6.561 8.514 7.187 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -6.787 8.699 5.431 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -6.896 7.087 6.177 1.00 0.00 H new ATOM 954 N TYR A 61 -4.019 5.752 6.839 1.00 0.00 N ATOM 955 CA TYR A 61 -3.447 4.849 7.831 1.00 0.00 C ATOM 956 C TYR A 61 -2.010 4.487 7.471 1.00 0.00 C ATOM 957 O TYR A 61 -1.414 3.594 8.074 1.00 0.00 O ATOM 958 CB TYR A 61 -4.294 3.580 7.944 1.00 0.00 C ATOM 959 CG TYR A 61 -5.732 3.845 8.326 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.101 3.995 9.657 1.00 0.00 C ATOM 961 CD2 TYR A 61 -6.722 3.941 7.356 1.00 0.00 C ATOM 962 CE1 TYR A 61 -7.415 4.236 10.010 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.039 4.182 7.702 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.379 4.328 9.029 1.00 0.00 C ATOM 965 OH TYR A 61 -9.689 4.568 9.379 1.00 0.00 O ATOM 0 H TYR A 61 -4.172 5.330 5.923 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.443 5.360 8.794 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.271 3.052 6.991 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -3.846 2.919 8.685 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -5.349 3.922 10.428 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.459 3.826 6.315 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -7.685 4.352 11.049 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.797 4.255 6.936 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.242 4.605 8.571 1.00 0.00 H new ATOM 975 N LEU A 62 -1.460 5.190 6.486 1.00 0.00 N ATOM 976 CA LEU A 62 -0.092 4.948 6.040 1.00 0.00 C ATOM 977 C LEU A 62 0.854 6.022 6.567 1.00 0.00 C ATOM 978 O LEU A 62 0.476 7.186 6.697 1.00 0.00 O ATOM 979 CB LEU A 62 -0.038 4.909 4.510 1.00 0.00 C ATOM 980 CG LEU A 62 -0.232 3.525 3.879 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.506 2.867 4.393 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.268 3.638 2.363 1.00 0.00 C ATOM 0 H LEU A 62 -1.942 5.933 5.980 1.00 0.00 H new ATOM 0 HA LEU A 62 0.230 3.985 6.437 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.805 5.578 4.119 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.925 5.305 4.187 1.00 0.00 H new ATOM 0 HG LEU A 62 0.612 2.898 4.165 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.621 1.887 3.931 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.445 2.753 5.475 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.364 3.490 4.141 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.406 2.648 1.928 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.094 4.284 2.066 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.671 4.063 2.007 1.00 0.00 H new ATOM 994 N ASP A 63 2.085 5.621 6.869 1.00 0.00 N ATOM 995 CA ASP A 63 3.090 6.548 7.379 1.00 0.00 C ATOM 996 C ASP A 63 4.272 6.646 6.420 1.00 0.00 C ATOM 997 O ASP A 63 4.952 5.655 6.155 1.00 0.00 O ATOM 998 CB ASP A 63 3.575 6.101 8.759 1.00 0.00 C ATOM 999 CG ASP A 63 4.498 7.117 9.403 1.00 0.00 C ATOM 1000 OD1 ASP A 63 5.714 7.074 9.125 1.00 0.00 O ATOM 1001 OD2 ASP A 63 4.003 7.958 10.183 1.00 0.00 O ATOM 0 H ASP A 63 2.411 4.660 6.769 1.00 0.00 H new ATOM 0 HA ASP A 63 2.630 7.532 7.466 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.715 5.933 9.407 1.00 0.00 H new ATOM 0 HB3 ASP A 63 4.096 5.148 8.667 1.00 0.00 H new ATOM 1006 N ARG A 64 4.508 7.847 5.901 1.00 0.00 N ATOM 1007 CA ARG A 64 5.605 8.076 4.968 1.00 0.00 C ATOM 1008 C ARG A 64 6.953 7.819 5.632 1.00 0.00 C ATOM 1009 O ARG A 64 7.343 8.524 6.562 1.00 0.00 O ATOM 1010 CB ARG A 64 5.552 9.506 4.427 1.00 0.00 C ATOM 1011 CG ARG A 64 6.622 9.806 3.390 1.00 0.00 C ATOM 1012 CD ARG A 64 6.503 11.225 2.861 1.00 0.00 C ATOM 1013 NE ARG A 64 7.506 11.513 1.838 1.00 0.00 N ATOM 1014 CZ ARG A 64 7.304 12.349 0.824 1.00 0.00 C ATOM 1015 NH1 ARG A 64 6.140 12.972 0.695 1.00 0.00 N ATOM 1016 NH2 ARG A 64 8.266 12.561 -0.064 1.00 0.00 N ATOM 0 H ARG A 64 3.954 8.677 6.111 1.00 0.00 H new ATOM 0 HA ARG A 64 5.493 7.377 4.139 1.00 0.00 H new ATOM 0 HB2 ARG A 64 4.571 9.682 3.986 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.658 10.204 5.258 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.608 9.663 3.832 1.00 0.00 H new ATOM 0 HG3 ARG A 64 6.537 9.100 2.564 1.00 0.00 H new ATOM 0 HD2 ARG A 64 5.507 11.374 2.444 1.00 0.00 H new ATOM 0 HD3 ARG A 64 6.613 11.930 3.685 1.00 0.00 H new ATOM 0 HE ARG A 64 8.411 11.047 1.906 1.00 0.00 H new ATOM 0 HH11 ARG A 64 5.397 12.810 1.375 1.00 0.00 H new ATOM 0 HH12 ARG A 64 5.988 13.613 -0.084 1.00 0.00 H new ATOM 0 HH21 ARG A 64 9.162 12.083 0.031 1.00 0.00 H new ATOM 0 HH22 ARG A 64 8.110 13.203 -0.842 1.00 0.00 H new ATOM 1030 N ARG A 65 7.660 6.803 5.144 1.00 0.00 N ATOM 1031 CA ARG A 65 8.967 6.450 5.684 1.00 0.00 C ATOM 1032 C ARG A 65 9.961 6.163 4.563 1.00 0.00 C ATOM 1033 O ARG A 65 9.680 5.379 3.654 1.00 0.00 O ATOM 1034 CB ARG A 65 8.856 5.234 6.606 1.00 0.00 C ATOM 1035 CG ARG A 65 8.067 5.505 7.877 1.00 0.00 C ATOM 1036 CD ARG A 65 8.051 4.290 8.791 1.00 0.00 C ATOM 1037 NE ARG A 65 7.354 4.561 10.046 1.00 0.00 N ATOM 1038 CZ ARG A 65 7.349 3.729 11.084 1.00 0.00 C ATOM 1039 NH1 ARG A 65 7.995 2.573 11.016 1.00 0.00 N ATOM 1040 NH2 ARG A 65 6.696 4.053 12.191 1.00 0.00 N ATOM 0 H ARG A 65 7.348 6.210 4.375 1.00 0.00 H new ATOM 0 HA ARG A 65 9.332 7.300 6.261 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.382 4.417 6.061 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.858 4.899 6.875 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.504 6.353 8.404 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.045 5.782 7.620 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.567 3.458 8.280 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.075 3.982 9.004 1.00 0.00 H new ATOM 0 HE ARG A 65 6.842 5.439 10.131 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.498 2.319 10.166 1.00 0.00 H new ATOM 0 HH12 ARG A 65 7.989 1.938 11.814 1.00 0.00 H new ATOM 0 HH21 ARG A 65 6.197 4.941 12.247 1.00 0.00 H new ATOM 0 HH22 ARG A 65 6.693 3.415 12.986 1.00 0.00 H new ATOM 1054 N LEU A 66 11.122 6.806 4.635 1.00 0.00 N ATOM 1055 CA LEU A 66 12.164 6.622 3.632 1.00 0.00 C ATOM 1056 C LEU A 66 13.512 6.354 4.294 1.00 0.00 C ATOM 1057 O LEU A 66 13.810 6.893 5.360 1.00 0.00 O ATOM 1058 CB LEU A 66 12.245 7.839 2.687 1.00 0.00 C ATOM 1059 CG LEU A 66 12.782 9.161 3.274 1.00 0.00 C ATOM 1060 CD1 LEU A 66 12.188 9.455 4.643 1.00 0.00 C ATOM 1061 CD2 LEU A 66 14.305 9.155 3.335 1.00 0.00 C ATOM 0 H LEU A 66 11.365 7.460 5.379 1.00 0.00 H new ATOM 0 HA LEU A 66 11.903 5.751 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.875 7.566 1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.246 8.027 2.294 1.00 0.00 H new ATOM 0 HG LEU A 66 12.470 9.961 2.603 1.00 0.00 H new ATOM 0 HD11 LEU A 66 12.592 10.394 5.021 1.00 0.00 H new ATOM 0 HD12 LEU A 66 11.104 9.534 4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.442 8.648 5.331 1.00 0.00 H new ATOM 0 HD21 LEU A 66 14.656 10.099 3.753 1.00 0.00 H new ATOM 0 HD22 LEU A 66 14.641 8.332 3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.709 9.030 2.330 1.00 0.00 H new