USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 483 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 67 ASN : amide:sc= -1.97! X(o=-2!,f=-1.6) USER MOD Set 1.2: A 72 MET CE :methyl 156:sc= -0.037 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0237 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -5.34 K(o=-5.3,f=-3.8!) USER MOD Single : A 31 ASN : amide:sc= -2.98! C(o=-3!,f=-2.7!) USER MOD Single : A 33 SER OG : rot 130:sc= 0.882 USER MOD Single : A 35 LYS NZ :NH3+ -167:sc= -0.0327 (180deg=-0.203) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl -125:sc= -0.66 (180deg=-1.4) USER MOD Single : A 48 HIS : no HD1:sc= -0.352 X(o=-0.35,f=-0.58) USER MOD Single : A 57 ASN : amide:sc= -0.192 X(o=-0.19,f=-0.097) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 160:sc= -1.48 USER MOD Single : A 68 SER OG : rot 110:sc= 1.22 USER MOD Single : A 70 THR OG1 : rot 162:sc= 2.07 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N TYR A 12 -10.597 2.809 1.249 1.00 0.44 N ATOM 23 CA TYR A 12 -11.065 2.312 2.556 1.00 0.37 C ATOM 24 C TYR A 12 -9.987 1.541 3.327 1.00 0.37 C ATOM 25 O TYR A 12 -8.797 1.613 3.014 1.00 0.41 O ATOM 26 CB TYR A 12 -12.270 1.394 2.372 1.00 0.41 C ATOM 27 CG TYR A 12 -13.115 1.701 1.163 1.00 0.47 C ATOM 28 CD1 TYR A 12 -13.992 2.773 1.142 1.00 0.56 C ATOM 29 CD2 TYR A 12 -13.020 0.906 0.036 1.00 0.57 C ATOM 30 CE1 TYR A 12 -14.752 3.042 0.024 1.00 0.64 C ATOM 31 CE2 TYR A 12 -13.766 1.165 -1.083 1.00 0.67 C ATOM 32 CZ TYR A 12 -14.635 2.234 -1.092 1.00 0.66 C ATOM 33 OH TYR A 12 -15.382 2.500 -2.218 1.00 0.79 O ATOM 0 HA TYR A 12 -11.331 3.196 3.136 1.00 0.37 H new ATOM 0 HB2 TYR A 12 -11.918 0.365 2.301 1.00 0.41 H new ATOM 0 HB3 TYR A 12 -12.896 1.456 3.262 1.00 0.41 H new ATOM 0 HD1 TYR A 12 -14.081 3.406 2.013 1.00 0.56 H new ATOM 0 HD2 TYR A 12 -12.344 0.064 0.038 1.00 0.57 H new ATOM 0 HE1 TYR A 12 -15.435 3.879 0.020 1.00 0.64 H new ATOM 0 HE2 TYR A 12 -13.673 0.534 -1.955 1.00 0.67 H new ATOM 0 HH TYR A 12 -15.178 1.837 -2.910 1.00 0.79 H new ATOM 43 N ARG A 13 -10.427 0.823 4.357 1.00 0.38 N ATOM 44 CA ARG A 13 -9.590 -0.151 5.043 1.00 0.40 C ATOM 45 C ARG A 13 -10.430 -0.950 6.027 1.00 0.54 C ATOM 46 O ARG A 13 -11.269 -0.389 6.726 1.00 0.76 O ATOM 47 CB ARG A 13 -8.448 0.517 5.800 1.00 0.49 C ATOM 48 CG ARG A 13 -7.341 -0.449 6.178 1.00 0.61 C ATOM 49 CD ARG A 13 -6.779 -0.138 7.535 1.00 0.36 C ATOM 50 NE ARG A 13 -7.737 -0.401 8.614 1.00 0.97 N ATOM 51 CZ ARG A 13 -7.505 -0.129 9.900 1.00 0.99 C ATOM 52 NH1 ARG A 13 -6.354 0.417 10.272 1.00 1.29 N ATOM 53 NH2 ARG A 13 -8.424 -0.406 10.818 1.00 1.67 N ATOM 0 H ARG A 13 -11.370 0.901 4.737 1.00 0.38 H new ATOM 0 HA ARG A 13 -9.164 -0.807 4.284 1.00 0.40 H new ATOM 0 HB2 ARG A 13 -8.031 1.316 5.187 1.00 0.49 H new ATOM 0 HB3 ARG A 13 -8.842 0.981 6.704 1.00 0.49 H new ATOM 0 HG2 ARG A 13 -7.727 -1.468 6.168 1.00 0.61 H new ATOM 0 HG3 ARG A 13 -6.546 -0.402 5.434 1.00 0.61 H new ATOM 0 HD2 ARG A 13 -5.881 -0.734 7.698 1.00 0.36 H new ATOM 0 HD3 ARG A 13 -6.477 0.909 7.569 1.00 0.36 H new ATOM 0 HE ARG A 13 -8.635 -0.817 8.367 1.00 0.97 H new ATOM 0 HH11 ARG A 13 -5.642 0.631 9.574 1.00 1.29 H new ATOM 0 HH12 ARG A 13 -6.182 0.623 11.256 1.00 1.29 H new ATOM 0 HH21 ARG A 13 -9.310 -0.828 10.541 1.00 1.67 H new ATOM 0 HH22 ARG A 13 -8.243 -0.197 11.800 1.00 1.67 H new ATOM 67 N GLY A 14 -10.223 -2.258 6.063 1.00 0.54 N ATOM 68 CA GLY A 14 -10.893 -3.092 7.046 1.00 0.68 C ATOM 69 C GLY A 14 -12.319 -3.455 6.675 1.00 0.77 C ATOM 70 O GLY A 14 -12.821 -4.499 7.081 1.00 1.39 O ATOM 0 H GLY A 14 -9.602 -2.760 5.428 1.00 0.54 H new ATOM 0 HA2 GLY A 14 -10.319 -4.008 7.182 1.00 0.68 H new ATOM 0 HA3 GLY A 14 -10.898 -2.574 8.005 1.00 0.68 H new ATOM 74 N ARG A 15 -12.976 -2.597 5.904 1.00 0.70 N ATOM 75 CA ARG A 15 -14.370 -2.817 5.529 1.00 0.80 C ATOM 76 C ARG A 15 -14.496 -3.799 4.369 1.00 0.91 C ATOM 77 O ARG A 15 -15.167 -3.531 3.375 1.00 1.43 O ATOM 78 CB ARG A 15 -15.061 -1.476 5.211 1.00 0.84 C ATOM 79 CG ARG A 15 -14.291 -0.574 4.254 1.00 0.83 C ATOM 80 CD ARG A 15 -14.710 -0.767 2.802 1.00 0.65 C ATOM 81 NE ARG A 15 -16.082 -0.308 2.562 1.00 0.82 N ATOM 82 CZ ARG A 15 -16.984 -0.970 1.831 1.00 1.18 C ATOM 83 NH1 ARG A 15 -16.693 -2.156 1.315 1.00 1.85 N ATOM 84 NH2 ARG A 15 -18.189 -0.451 1.636 1.00 1.29 N ATOM 0 H ARG A 15 -12.567 -1.742 5.526 1.00 0.70 H new ATOM 0 HA ARG A 15 -14.878 -3.269 6.381 1.00 0.80 H new ATOM 0 HB2 ARG A 15 -16.043 -1.681 4.785 1.00 0.84 H new ATOM 0 HB3 ARG A 15 -15.225 -0.937 6.144 1.00 0.84 H new ATOM 0 HG2 ARG A 15 -14.446 0.467 4.538 1.00 0.83 H new ATOM 0 HG3 ARG A 15 -13.224 -0.775 4.350 1.00 0.83 H new ATOM 0 HD2 ARG A 15 -14.026 -0.222 2.151 1.00 0.65 H new ATOM 0 HD3 ARG A 15 -14.629 -1.821 2.538 1.00 0.65 H new ATOM 0 HE ARG A 15 -16.367 0.577 2.982 1.00 0.82 H new ATOM 0 HH11 ARG A 15 -15.775 -2.570 1.475 1.00 1.85 H new ATOM 0 HH12 ARG A 15 -17.387 -2.654 0.758 1.00 1.85 H new ATOM 0 HH21 ARG A 15 -18.427 0.453 2.044 1.00 1.29 H new ATOM 0 HH22 ARG A 15 -18.878 -0.956 1.078 1.00 1.29 H new ATOM 98 N GLY A 16 -13.866 -4.953 4.511 1.00 0.78 N ATOM 99 CA GLY A 16 -13.894 -5.933 3.452 1.00 0.88 C ATOM 100 C GLY A 16 -13.106 -5.464 2.258 1.00 0.76 C ATOM 101 O GLY A 16 -13.408 -5.827 1.122 1.00 1.05 O ATOM 0 H GLY A 16 -13.337 -5.227 5.339 1.00 0.78 H new ATOM 0 HA2 GLY A 16 -13.484 -6.876 3.814 1.00 0.88 H new ATOM 0 HA3 GLY A 16 -14.926 -6.126 3.158 1.00 0.88 H new ATOM 105 N VAL A 17 -12.105 -4.633 2.523 1.00 0.43 N ATOM 106 CA VAL A 17 -11.337 -4.001 1.459 1.00 0.29 C ATOM 107 C VAL A 17 -10.725 -4.984 0.502 1.00 0.25 C ATOM 108 O VAL A 17 -10.069 -5.953 0.883 1.00 0.33 O ATOM 109 CB VAL A 17 -10.236 -3.059 1.970 1.00 0.23 C ATOM 110 CG1 VAL A 17 -10.847 -1.718 2.276 1.00 0.27 C ATOM 111 CG2 VAL A 17 -9.531 -3.652 3.180 1.00 0.26 C ATOM 0 H VAL A 17 -11.807 -4.382 3.465 1.00 0.43 H new ATOM 0 HA VAL A 17 -12.081 -3.408 0.927 1.00 0.29 H new ATOM 0 HB VAL A 17 -9.475 -2.930 1.200 1.00 0.23 H new ATOM 0 HG11 VAL A 17 -10.074 -1.041 2.640 1.00 0.27 H new ATOM 0 HG12 VAL A 17 -11.293 -1.307 1.371 1.00 0.27 H new ATOM 0 HG13 VAL A 17 -11.616 -1.834 3.039 1.00 0.27 H new ATOM 0 HG21 VAL A 17 -8.756 -2.966 3.522 1.00 0.26 H new ATOM 0 HG22 VAL A 17 -10.254 -3.812 3.980 1.00 0.26 H new ATOM 0 HG23 VAL A 17 -9.077 -4.604 2.906 1.00 0.26 H new ATOM 121 N ALA A 18 -10.967 -4.701 -0.750 1.00 0.25 N ATOM 122 CA ALA A 18 -10.348 -5.419 -1.833 1.00 0.27 C ATOM 123 C ALA A 18 -9.345 -4.505 -2.497 1.00 0.23 C ATOM 124 O ALA A 18 -8.561 -4.936 -3.345 1.00 0.25 O ATOM 125 CB ALA A 18 -11.386 -5.910 -2.832 1.00 0.35 C ATOM 0 H ALA A 18 -11.603 -3.962 -1.049 1.00 0.25 H new ATOM 0 HA ALA A 18 -9.841 -6.302 -1.445 1.00 0.27 H new ATOM 0 HB1 ALA A 18 -10.888 -6.449 -3.639 1.00 0.35 H new ATOM 0 HB2 ALA A 18 -12.088 -6.576 -2.330 1.00 0.35 H new ATOM 0 HB3 ALA A 18 -11.926 -5.058 -3.244 1.00 0.35 H new ATOM 131 N LEU A 19 -9.394 -3.222 -2.091 1.00 0.21 N ATOM 132 CA LEU A 19 -8.453 -2.215 -2.548 1.00 0.20 C ATOM 133 C LEU A 19 -8.590 -2.053 -4.076 1.00 0.25 C ATOM 134 O LEU A 19 -9.364 -2.778 -4.706 1.00 0.49 O ATOM 135 CB LEU A 19 -7.071 -2.664 -2.059 1.00 0.20 C ATOM 136 CG LEU A 19 -5.869 -1.752 -2.229 1.00 0.28 C ATOM 137 CD1 LEU A 19 -5.351 -1.788 -3.622 1.00 0.99 C ATOM 138 CD2 LEU A 19 -6.163 -0.333 -1.805 1.00 1.14 C ATOM 0 H LEU A 19 -10.092 -2.867 -1.437 1.00 0.21 H new ATOM 0 HA LEU A 19 -8.639 -1.219 -2.145 1.00 0.20 H new ATOM 0 HB2 LEU A 19 -7.161 -2.886 -0.996 1.00 0.20 H new ATOM 0 HB3 LEU A 19 -6.839 -3.602 -2.562 1.00 0.20 H new ATOM 0 HG LEU A 19 -5.093 -2.135 -1.567 1.00 0.28 H new ATOM 0 HD11 LEU A 19 -4.491 -1.124 -3.708 1.00 0.99 H new ATOM 0 HD12 LEU A 19 -5.050 -2.805 -3.872 1.00 0.99 H new ATOM 0 HD13 LEU A 19 -6.132 -1.461 -4.309 1.00 0.99 H new ATOM 0 HD21 LEU A 19 -5.273 0.280 -1.945 1.00 1.14 H new ATOM 0 HD22 LEU A 19 -6.978 0.066 -2.409 1.00 1.14 H new ATOM 0 HD23 LEU A 19 -6.451 -0.320 -0.754 1.00 1.14 H new ATOM 150 N THR A 20 -7.935 -1.073 -4.674 1.00 0.37 N ATOM 151 CA THR A 20 -7.909 -0.997 -6.122 1.00 0.37 C ATOM 152 C THR A 20 -7.245 -2.259 -6.700 1.00 0.35 C ATOM 153 O THR A 20 -6.652 -3.055 -5.968 1.00 0.44 O ATOM 154 CB THR A 20 -7.229 0.295 -6.636 1.00 0.48 C ATOM 155 OG1 THR A 20 -7.214 0.321 -8.066 1.00 0.88 O ATOM 156 CG2 THR A 20 -5.815 0.441 -6.108 1.00 0.45 C ATOM 0 H THR A 20 -7.424 -0.334 -4.191 1.00 0.37 H new ATOM 0 HA THR A 20 -8.940 -0.951 -6.473 1.00 0.37 H new ATOM 0 HB THR A 20 -7.816 1.135 -6.264 1.00 0.48 H new ATOM 0 HG1 THR A 20 -6.782 1.145 -8.374 1.00 0.88 H new ATOM 0 HG21 THR A 20 -5.376 1.361 -6.494 1.00 0.45 H new ATOM 0 HG22 THR A 20 -5.835 0.477 -5.019 1.00 0.45 H new ATOM 0 HG23 THR A 20 -5.216 -0.410 -6.431 1.00 0.45 H new ATOM 164 N ASP A 21 -7.341 -2.439 -8.002 1.00 0.35 N ATOM 165 CA ASP A 21 -7.036 -3.730 -8.624 1.00 0.37 C ATOM 166 C ASP A 21 -5.577 -4.152 -8.456 1.00 0.32 C ATOM 167 O ASP A 21 -5.298 -5.230 -7.933 1.00 0.37 O ATOM 168 CB ASP A 21 -7.398 -3.694 -10.109 1.00 0.44 C ATOM 169 CG ASP A 21 -7.085 -4.992 -10.827 1.00 1.28 C ATOM 170 OD1 ASP A 21 -7.883 -5.946 -10.719 1.00 1.65 O ATOM 171 OD2 ASP A 21 -6.025 -5.077 -11.483 1.00 2.15 O ATOM 0 H ASP A 21 -7.627 -1.712 -8.658 1.00 0.35 H new ATOM 0 HA ASP A 21 -7.640 -4.475 -8.106 1.00 0.37 H new ATOM 0 HB2 ASP A 21 -8.461 -3.475 -10.213 1.00 0.44 H new ATOM 0 HB3 ASP A 21 -6.856 -2.880 -10.590 1.00 0.44 H new ATOM 176 N ASP A 22 -4.654 -3.309 -8.885 1.00 0.29 N ATOM 177 CA ASP A 22 -3.247 -3.698 -8.947 1.00 0.28 C ATOM 178 C ASP A 22 -2.611 -3.737 -7.557 1.00 0.22 C ATOM 179 O ASP A 22 -2.078 -4.764 -7.143 1.00 0.22 O ATOM 180 CB ASP A 22 -2.480 -2.735 -9.857 1.00 0.38 C ATOM 181 CG ASP A 22 -1.171 -3.315 -10.357 1.00 1.06 C ATOM 182 OD1 ASP A 22 -1.198 -4.276 -11.149 1.00 1.01 O ATOM 183 OD2 ASP A 22 -0.102 -2.821 -9.938 1.00 2.05 O ATOM 0 H ASP A 22 -4.846 -2.356 -9.195 1.00 0.29 H new ATOM 0 HA ASP A 22 -3.194 -4.705 -9.360 1.00 0.28 H new ATOM 0 HB2 ASP A 22 -3.105 -2.473 -10.710 1.00 0.38 H new ATOM 0 HB3 ASP A 22 -2.279 -1.812 -9.314 1.00 0.38 H new ATOM 188 N GLU A 23 -2.685 -2.609 -6.853 1.00 0.23 N ATOM 189 CA GLU A 23 -2.065 -2.452 -5.528 1.00 0.24 C ATOM 190 C GLU A 23 -2.319 -3.626 -4.581 1.00 0.17 C ATOM 191 O GLU A 23 -1.439 -3.999 -3.817 1.00 0.17 O ATOM 192 CB GLU A 23 -2.550 -1.192 -4.856 1.00 0.34 C ATOM 193 CG GLU A 23 -2.318 0.047 -5.685 1.00 0.60 C ATOM 194 CD GLU A 23 -0.855 0.288 -5.962 1.00 1.17 C ATOM 195 OE1 GLU A 23 -0.138 0.678 -5.022 1.00 1.66 O ATOM 196 OE2 GLU A 23 -0.431 0.133 -7.120 1.00 2.01 O ATOM 0 H GLU A 23 -3.175 -1.776 -7.180 1.00 0.23 H new ATOM 0 HA GLU A 23 -0.993 -2.406 -5.722 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -3.615 -1.287 -4.645 1.00 0.34 H new ATOM 0 HB3 GLU A 23 -2.044 -1.081 -3.897 1.00 0.34 H new ATOM 0 HG2 GLU A 23 -2.853 -0.046 -6.630 1.00 0.60 H new ATOM 0 HG3 GLU A 23 -2.734 0.911 -5.167 1.00 0.60 H new ATOM 203 N TYR A 24 -3.524 -4.184 -4.603 1.00 0.13 N ATOM 204 CA TYR A 24 -3.866 -5.283 -3.703 1.00 0.12 C ATOM 205 C TYR A 24 -3.005 -6.509 -4.016 1.00 0.12 C ATOM 206 O TYR A 24 -2.309 -7.036 -3.148 1.00 0.14 O ATOM 207 CB TYR A 24 -5.357 -5.604 -3.826 1.00 0.12 C ATOM 208 CG TYR A 24 -5.865 -6.658 -2.850 1.00 0.11 C ATOM 209 CD1 TYR A 24 -5.703 -8.011 -3.135 1.00 0.15 C ATOM 210 CD2 TYR A 24 -6.517 -6.314 -1.658 1.00 0.11 C ATOM 211 CE1 TYR A 24 -6.162 -8.987 -2.273 1.00 0.17 C ATOM 212 CE2 TYR A 24 -6.979 -7.294 -0.796 1.00 0.14 C ATOM 213 CZ TYR A 24 -6.797 -8.624 -1.108 1.00 0.15 C ATOM 214 OH TYR A 24 -7.256 -9.596 -0.250 1.00 0.22 O ATOM 0 H TYR A 24 -4.277 -3.897 -5.229 1.00 0.13 H new ATOM 0 HA TYR A 24 -3.663 -4.987 -2.674 1.00 0.12 H new ATOM 0 HB2 TYR A 24 -5.926 -4.686 -3.677 1.00 0.12 H new ATOM 0 HB3 TYR A 24 -5.559 -5.942 -4.842 1.00 0.12 H new ATOM 0 HD1 TYR A 24 -5.208 -8.303 -4.049 1.00 0.15 H new ATOM 0 HD2 TYR A 24 -6.661 -5.273 -1.409 1.00 0.11 H new ATOM 0 HE1 TYR A 24 -6.023 -10.031 -2.512 1.00 0.17 H new ATOM 0 HE2 TYR A 24 -7.481 -7.017 0.119 1.00 0.14 H new ATOM 0 HH TYR A 24 -7.679 -9.174 0.526 1.00 0.22 H new ATOM 224 N ASP A 25 -3.084 -6.968 -5.256 1.00 0.14 N ATOM 225 CA ASP A 25 -2.181 -8.012 -5.747 1.00 0.18 C ATOM 226 C ASP A 25 -0.727 -7.660 -5.436 1.00 0.16 C ATOM 227 O ASP A 25 0.060 -8.507 -5.002 1.00 0.17 O ATOM 228 CB ASP A 25 -2.346 -8.222 -7.254 1.00 0.25 C ATOM 229 CG ASP A 25 -3.167 -9.453 -7.577 1.00 1.04 C ATOM 230 OD1 ASP A 25 -2.663 -10.579 -7.388 1.00 1.58 O ATOM 231 OD2 ASP A 25 -4.324 -9.298 -8.026 1.00 1.80 O ATOM 0 H ASP A 25 -3.761 -6.638 -5.944 1.00 0.14 H new ATOM 0 HA ASP A 25 -2.442 -8.938 -5.235 1.00 0.18 H new ATOM 0 HB2 ASP A 25 -2.824 -7.345 -7.691 1.00 0.25 H new ATOM 0 HB3 ASP A 25 -1.363 -8.312 -7.716 1.00 0.25 H new ATOM 236 N GLU A 26 -0.389 -6.399 -5.627 1.00 0.15 N ATOM 237 CA GLU A 26 0.964 -5.925 -5.397 1.00 0.15 C ATOM 238 C GLU A 26 1.307 -5.856 -3.911 1.00 0.12 C ATOM 239 O GLU A 26 2.476 -5.803 -3.547 1.00 0.12 O ATOM 240 CB GLU A 26 1.158 -4.573 -6.059 1.00 0.22 C ATOM 241 CG GLU A 26 1.151 -4.651 -7.576 1.00 0.50 C ATOM 242 CD GLU A 26 2.202 -5.602 -8.117 1.00 0.65 C ATOM 243 OE1 GLU A 26 1.969 -6.828 -8.089 1.00 1.27 O ATOM 244 OE2 GLU A 26 3.271 -5.131 -8.564 1.00 0.59 O ATOM 0 H GLU A 26 -1.038 -5.679 -5.943 1.00 0.15 H new ATOM 0 HA GLU A 26 1.649 -6.645 -5.845 1.00 0.15 H new ATOM 0 HB2 GLU A 26 0.368 -3.897 -5.731 1.00 0.22 H new ATOM 0 HB3 GLU A 26 2.103 -4.144 -5.727 1.00 0.22 H new ATOM 0 HG2 GLU A 26 0.166 -4.973 -7.915 1.00 0.50 H new ATOM 0 HG3 GLU A 26 1.320 -3.656 -7.988 1.00 0.50 H new ATOM 251 N TRP A 27 0.293 -5.850 -3.055 1.00 0.11 N ATOM 252 CA TRP A 27 0.504 -5.952 -1.617 1.00 0.10 C ATOM 253 C TRP A 27 1.092 -7.309 -1.283 1.00 0.10 C ATOM 254 O TRP A 27 1.926 -7.437 -0.383 1.00 0.11 O ATOM 255 CB TRP A 27 -0.811 -5.733 -0.860 1.00 0.10 C ATOM 256 CG TRP A 27 -0.955 -6.544 0.401 1.00 0.10 C ATOM 257 CD1 TRP A 27 -0.357 -6.328 1.618 1.00 0.10 C ATOM 258 CD2 TRP A 27 -1.770 -7.709 0.562 1.00 0.12 C ATOM 259 NE1 TRP A 27 -0.764 -7.281 2.514 1.00 0.11 N ATOM 260 CE2 TRP A 27 -1.633 -8.134 1.891 1.00 0.12 C ATOM 261 CE3 TRP A 27 -2.612 -8.430 -0.290 1.00 0.13 C ATOM 262 CZ2 TRP A 27 -2.303 -9.241 2.390 1.00 0.15 C ATOM 263 CZ3 TRP A 27 -3.277 -9.533 0.208 1.00 0.16 C ATOM 264 CH2 TRP A 27 -3.121 -9.927 1.539 1.00 0.16 C ATOM 0 H TRP A 27 -0.686 -5.775 -3.333 1.00 0.11 H new ATOM 0 HA TRP A 27 1.203 -5.176 -1.306 1.00 0.10 H new ATOM 0 HB2 TRP A 27 -0.897 -4.676 -0.608 1.00 0.10 H new ATOM 0 HB3 TRP A 27 -1.641 -5.971 -1.525 1.00 0.10 H new ATOM 0 HD1 TRP A 27 0.332 -5.526 1.836 1.00 0.10 H new ATOM 0 HE1 TRP A 27 -0.467 -7.344 3.488 1.00 0.11 H new ATOM 0 HE3 TRP A 27 -2.740 -8.130 -1.319 1.00 0.13 H new ATOM 0 HZ2 TRP A 27 -2.182 -9.550 3.418 1.00 0.15 H new ATOM 0 HZ3 TRP A 27 -3.928 -10.100 -0.442 1.00 0.16 H new ATOM 0 HH2 TRP A 27 -3.658 -10.791 1.902 1.00 0.16 H new ATOM 275 N ARG A 28 0.661 -8.316 -2.024 1.00 0.12 N ATOM 276 CA ARG A 28 1.191 -9.652 -1.851 1.00 0.13 C ATOM 277 C ARG A 28 2.670 -9.667 -2.235 1.00 0.13 C ATOM 278 O ARG A 28 3.470 -10.406 -1.657 1.00 0.15 O ATOM 279 CB ARG A 28 0.384 -10.663 -2.672 1.00 0.16 C ATOM 280 CG ARG A 28 -1.107 -10.621 -2.363 1.00 0.19 C ATOM 281 CD ARG A 28 -1.826 -11.883 -2.813 1.00 0.53 C ATOM 282 NE ARG A 28 -2.026 -11.928 -4.261 1.00 1.32 N ATOM 283 CZ ARG A 28 -2.320 -13.041 -4.935 1.00 1.90 C ATOM 284 NH1 ARG A 28 -2.343 -14.216 -4.315 1.00 1.88 N ATOM 285 NH2 ARG A 28 -2.588 -12.976 -6.231 1.00 2.63 N ATOM 0 H ARG A 28 -0.052 -8.231 -2.748 1.00 0.12 H new ATOM 0 HA ARG A 28 1.104 -9.944 -0.804 1.00 0.13 H new ATOM 0 HB2 ARG A 28 0.536 -10.466 -3.733 1.00 0.16 H new ATOM 0 HB3 ARG A 28 0.762 -11.666 -2.477 1.00 0.16 H new ATOM 0 HG2 ARG A 28 -1.250 -10.487 -1.291 1.00 0.19 H new ATOM 0 HG3 ARG A 28 -1.553 -9.757 -2.854 1.00 0.19 H new ATOM 0 HD2 ARG A 28 -1.251 -12.755 -2.502 1.00 0.53 H new ATOM 0 HD3 ARG A 28 -2.793 -11.944 -2.314 1.00 0.53 H new ATOM 0 HE ARG A 28 -1.935 -11.058 -4.786 1.00 1.32 H new ATOM 0 HH11 ARG A 28 -2.135 -14.271 -3.318 1.00 1.88 H new ATOM 0 HH12 ARG A 28 -2.569 -15.063 -4.836 1.00 1.88 H new ATOM 0 HH21 ARG A 28 -2.569 -12.076 -6.711 1.00 2.63 H new ATOM 0 HH22 ARG A 28 -2.813 -13.826 -6.748 1.00 2.63 H new ATOM 299 N GLU A 29 3.045 -8.820 -3.195 1.00 0.13 N ATOM 300 CA GLU A 29 4.459 -8.630 -3.511 1.00 0.14 C ATOM 301 C GLU A 29 5.131 -7.738 -2.466 1.00 0.12 C ATOM 302 O GLU A 29 6.297 -7.926 -2.146 1.00 0.13 O ATOM 303 CB GLU A 29 4.666 -8.038 -4.906 1.00 0.17 C ATOM 304 CG GLU A 29 6.140 -7.944 -5.284 1.00 0.22 C ATOM 305 CD GLU A 29 6.369 -7.676 -6.753 1.00 0.62 C ATOM 306 OE1 GLU A 29 5.739 -8.350 -7.597 1.00 0.84 O ATOM 307 OE2 GLU A 29 7.196 -6.799 -7.077 1.00 0.97 O ATOM 0 H GLU A 29 2.401 -8.264 -3.758 1.00 0.13 H new ATOM 0 HA GLU A 29 4.921 -9.617 -3.496 1.00 0.14 H new ATOM 0 HB2 GLU A 29 4.144 -8.652 -5.640 1.00 0.17 H new ATOM 0 HB3 GLU A 29 4.219 -7.045 -4.946 1.00 0.17 H new ATOM 0 HG2 GLU A 29 6.607 -7.150 -4.701 1.00 0.22 H new ATOM 0 HG3 GLU A 29 6.637 -8.875 -5.011 1.00 0.22 H new ATOM 314 N HIS A 30 4.397 -6.752 -1.955 1.00 0.12 N ATOM 315 CA HIS A 30 4.874 -5.934 -0.838 1.00 0.11 C ATOM 316 C HIS A 30 5.300 -6.838 0.313 1.00 0.12 C ATOM 317 O HIS A 30 6.308 -6.581 0.972 1.00 0.13 O ATOM 318 CB HIS A 30 3.780 -4.948 -0.386 1.00 0.11 C ATOM 319 CG HIS A 30 4.127 -4.112 0.821 1.00 0.11 C ATOM 320 ND1 HIS A 30 3.200 -3.751 1.777 1.00 0.11 N ATOM 321 CD2 HIS A 30 5.287 -3.531 1.199 1.00 0.14 C ATOM 322 CE1 HIS A 30 3.779 -2.981 2.685 1.00 0.11 C ATOM 323 NE2 HIS A 30 5.045 -2.834 2.356 1.00 0.13 N ATOM 0 H HIS A 30 3.469 -6.499 -2.295 1.00 0.12 H new ATOM 0 HA HIS A 30 5.736 -5.351 -1.163 1.00 0.11 H new ATOM 0 HB2 HIS A 30 3.550 -4.280 -1.216 1.00 0.11 H new ATOM 0 HB3 HIS A 30 2.873 -5.512 -0.169 1.00 0.11 H new ATOM 0 HD2 HIS A 30 6.233 -3.602 0.684 1.00 0.14 H new ATOM 0 HE1 HIS A 30 3.295 -2.548 3.548 1.00 0.11 H new ATOM 0 HE2 HIS A 30 5.734 -2.291 2.876 1.00 0.13 H new ATOM 332 N ASN A 31 4.516 -7.891 0.536 1.00 0.14 N ATOM 333 CA ASN A 31 4.851 -8.943 1.495 1.00 0.17 C ATOM 334 C ASN A 31 6.261 -9.463 1.228 1.00 0.16 C ATOM 335 O ASN A 31 7.113 -9.490 2.118 1.00 0.18 O ATOM 336 CB ASN A 31 3.841 -10.093 1.370 1.00 0.23 C ATOM 337 CG ASN A 31 4.078 -11.221 2.360 1.00 0.88 C ATOM 338 OD1 ASN A 31 4.921 -12.090 2.142 1.00 1.78 O ATOM 339 ND2 ASN A 31 3.294 -11.248 3.425 1.00 1.54 N ATOM 0 H ASN A 31 3.628 -8.039 0.056 1.00 0.14 H new ATOM 0 HA ASN A 31 4.810 -8.533 2.504 1.00 0.17 H new ATOM 0 HB2 ASN A 31 2.835 -9.699 1.515 1.00 0.23 H new ATOM 0 HB3 ASN A 31 3.884 -10.494 0.358 1.00 0.23 H new ATOM 0 HD21 ASN A 31 3.377 -12.008 4.100 1.00 1.54 H new ATOM 0 HD22 ASN A 31 2.607 -10.509 3.571 1.00 1.54 H new ATOM 346 N ALA A 32 6.488 -9.851 -0.015 1.00 0.17 N ATOM 347 CA ALA A 32 7.775 -10.375 -0.448 1.00 0.18 C ATOM 348 C ALA A 32 8.881 -9.319 -0.394 1.00 0.16 C ATOM 349 O ALA A 32 9.854 -9.469 0.340 1.00 0.19 O ATOM 350 CB ALA A 32 7.653 -10.917 -1.857 1.00 0.19 C ATOM 0 H ALA A 32 5.786 -9.812 -0.754 1.00 0.17 H new ATOM 0 HA ALA A 32 8.054 -11.173 0.240 1.00 0.18 H new ATOM 0 HB1 ALA A 32 8.617 -11.309 -2.181 1.00 0.19 H new ATOM 0 HB2 ALA A 32 6.911 -11.715 -1.877 1.00 0.19 H new ATOM 0 HB3 ALA A 32 7.343 -10.117 -2.529 1.00 0.19 H new ATOM 356 N SER A 33 8.705 -8.244 -1.156 1.00 0.13 N ATOM 357 CA SER A 33 9.757 -7.251 -1.365 1.00 0.14 C ATOM 358 C SER A 33 10.210 -6.588 -0.062 1.00 0.18 C ATOM 359 O SER A 33 11.377 -6.233 0.079 1.00 0.27 O ATOM 360 CB SER A 33 9.292 -6.191 -2.376 1.00 0.13 C ATOM 361 OG SER A 33 10.313 -5.249 -2.651 1.00 0.17 O ATOM 0 H SER A 33 7.834 -8.036 -1.645 1.00 0.13 H new ATOM 0 HA SER A 33 10.622 -7.779 -1.766 1.00 0.14 H new ATOM 0 HB2 SER A 33 8.988 -6.679 -3.302 1.00 0.13 H new ATOM 0 HB3 SER A 33 8.415 -5.674 -1.985 1.00 0.13 H new ATOM 0 HG SER A 33 10.418 -5.154 -3.621 1.00 0.17 H new ATOM 367 N ARG A 34 9.304 -6.427 0.893 1.00 0.19 N ATOM 368 CA ARG A 34 9.660 -5.791 2.157 1.00 0.23 C ATOM 369 C ARG A 34 9.990 -6.819 3.231 1.00 0.26 C ATOM 370 O ARG A 34 10.323 -6.458 4.360 1.00 0.31 O ATOM 371 CB ARG A 34 8.559 -4.848 2.616 1.00 0.22 C ATOM 372 CG ARG A 34 8.525 -3.541 1.837 1.00 0.23 C ATOM 373 CD ARG A 34 9.840 -2.786 1.941 1.00 0.27 C ATOM 374 NE ARG A 34 10.296 -2.656 3.325 1.00 0.34 N ATOM 375 CZ ARG A 34 11.484 -2.166 3.672 1.00 0.71 C ATOM 376 NH1 ARG A 34 12.329 -1.740 2.741 1.00 1.04 N ATOM 377 NH2 ARG A 34 11.827 -2.101 4.951 1.00 0.86 N ATOM 0 H ARG A 34 8.330 -6.723 0.821 1.00 0.19 H new ATOM 0 HA ARG A 34 10.562 -5.202 1.988 1.00 0.23 H new ATOM 0 HB2 ARG A 34 7.596 -5.348 2.516 1.00 0.22 H new ATOM 0 HB3 ARG A 34 8.695 -4.629 3.675 1.00 0.22 H new ATOM 0 HG2 ARG A 34 8.307 -3.748 0.789 1.00 0.23 H new ATOM 0 HG3 ARG A 34 7.716 -2.915 2.213 1.00 0.23 H new ATOM 0 HD2 ARG A 34 10.601 -3.303 1.357 1.00 0.27 H new ATOM 0 HD3 ARG A 34 9.723 -1.794 1.504 1.00 0.27 H new ATOM 0 HE ARG A 34 9.666 -2.959 4.068 1.00 0.34 H new ATOM 0 HH11 ARG A 34 12.069 -1.788 1.756 1.00 1.04 H new ATOM 0 HH12 ARG A 34 13.238 -1.365 3.011 1.00 1.04 H new ATOM 0 HH21 ARG A 34 11.180 -2.427 5.670 1.00 0.86 H new ATOM 0 HH22 ARG A 34 12.737 -1.725 5.216 1.00 0.86 H new ATOM 391 N LYS A 35 9.899 -8.098 2.865 1.00 0.26 N ATOM 392 CA LYS A 35 10.280 -9.206 3.747 1.00 0.30 C ATOM 393 C LYS A 35 9.433 -9.234 5.013 1.00 0.34 C ATOM 394 O LYS A 35 9.829 -9.804 6.031 1.00 0.58 O ATOM 395 CB LYS A 35 11.769 -9.149 4.107 1.00 0.33 C ATOM 396 CG LYS A 35 12.703 -9.639 3.006 1.00 0.54 C ATOM 397 CD LYS A 35 12.691 -8.724 1.792 1.00 1.10 C ATOM 398 CE LYS A 35 13.631 -9.221 0.707 1.00 0.95 C ATOM 399 NZ LYS A 35 15.047 -9.234 1.161 1.00 1.27 N ATOM 0 H LYS A 35 9.560 -8.397 1.951 1.00 0.26 H new ATOM 0 HA LYS A 35 10.095 -10.127 3.194 1.00 0.30 H new ATOM 0 HB2 LYS A 35 12.031 -8.121 4.357 1.00 0.33 H new ATOM 0 HB3 LYS A 35 11.937 -9.748 5.002 1.00 0.33 H new ATOM 0 HG2 LYS A 35 13.718 -9.707 3.397 1.00 0.54 H new ATOM 0 HG3 LYS A 35 12.409 -10.644 2.704 1.00 0.54 H new ATOM 0 HD2 LYS A 35 11.678 -8.659 1.395 1.00 1.10 H new ATOM 0 HD3 LYS A 35 12.981 -7.717 2.092 1.00 1.10 H new ATOM 0 HE2 LYS A 35 13.338 -10.227 0.406 1.00 0.95 H new ATOM 0 HE3 LYS A 35 13.538 -8.584 -0.173 1.00 0.95 H new ATOM 0 HZ1 LYS A 35 15.673 -9.364 0.341 1.00 1.27 H new ATOM 0 HZ2 LYS A 35 15.270 -8.332 1.628 1.00 1.27 H new ATOM 0 HZ3 LYS A 35 15.189 -10.015 1.832 1.00 1.27 H new ATOM 413 N LEU A 36 8.269 -8.620 4.943 1.00 0.26 N ATOM 414 CA LEU A 36 7.322 -8.624 6.037 1.00 0.31 C ATOM 415 C LEU A 36 6.217 -9.619 5.735 1.00 0.34 C ATOM 416 O LEU A 36 6.324 -10.418 4.807 1.00 0.36 O ATOM 417 CB LEU A 36 6.745 -7.209 6.244 1.00 0.32 C ATOM 418 CG LEU A 36 6.699 -6.342 4.989 1.00 0.26 C ATOM 419 CD1 LEU A 36 5.756 -6.936 3.969 1.00 0.26 C ATOM 420 CD2 LEU A 36 6.287 -4.925 5.325 1.00 0.30 C ATOM 0 H LEU A 36 7.953 -8.103 4.122 1.00 0.26 H new ATOM 0 HA LEU A 36 7.824 -8.921 6.958 1.00 0.31 H new ATOM 0 HB2 LEU A 36 5.734 -7.300 6.642 1.00 0.32 H new ATOM 0 HB3 LEU A 36 7.341 -6.697 7.000 1.00 0.32 H new ATOM 0 HG LEU A 36 7.701 -6.313 4.562 1.00 0.26 H new ATOM 0 HD11 LEU A 36 5.736 -6.304 3.081 1.00 0.26 H new ATOM 0 HD12 LEU A 36 6.097 -7.935 3.696 1.00 0.26 H new ATOM 0 HD13 LEU A 36 4.754 -6.998 4.393 1.00 0.26 H new ATOM 0 HD21 LEU A 36 6.262 -4.328 4.414 1.00 0.30 H new ATOM 0 HD22 LEU A 36 5.297 -4.932 5.781 1.00 0.30 H new ATOM 0 HD23 LEU A 36 7.005 -4.493 6.022 1.00 0.30 H new ATOM 432 N ASP A 37 5.170 -9.568 6.514 1.00 0.41 N ATOM 433 CA ASP A 37 4.020 -10.424 6.302 1.00 0.47 C ATOM 434 C ASP A 37 2.788 -9.671 6.748 1.00 0.51 C ATOM 435 O ASP A 37 1.947 -10.167 7.493 1.00 1.00 O ATOM 436 CB ASP A 37 4.167 -11.752 7.052 1.00 0.54 C ATOM 437 CG ASP A 37 3.145 -12.781 6.606 1.00 0.68 C ATOM 438 OD1 ASP A 37 3.217 -13.240 5.448 1.00 0.73 O ATOM 439 OD2 ASP A 37 2.266 -13.145 7.420 1.00 0.85 O ATOM 0 H ASP A 37 5.084 -8.937 7.311 1.00 0.41 H new ATOM 0 HA ASP A 37 3.936 -10.676 5.245 1.00 0.47 H new ATOM 0 HB2 ASP A 37 5.170 -12.147 6.893 1.00 0.54 H new ATOM 0 HB3 ASP A 37 4.059 -11.576 8.122 1.00 0.54 H new ATOM 444 N LEU A 38 2.728 -8.439 6.288 1.00 0.26 N ATOM 445 CA LEU A 38 1.688 -7.506 6.662 1.00 0.26 C ATOM 446 C LEU A 38 0.356 -7.897 6.028 1.00 0.26 C ATOM 447 O LEU A 38 0.324 -8.531 4.971 1.00 0.32 O ATOM 448 CB LEU A 38 2.101 -6.108 6.201 1.00 0.32 C ATOM 449 CG LEU A 38 1.611 -5.713 4.829 1.00 0.25 C ATOM 450 CD1 LEU A 38 1.652 -4.207 4.702 1.00 0.26 C ATOM 451 CD2 LEU A 38 2.444 -6.370 3.742 1.00 0.34 C ATOM 0 H LEU A 38 3.410 -8.053 5.635 1.00 0.26 H new ATOM 0 HA LEU A 38 1.559 -7.521 7.744 1.00 0.26 H new ATOM 0 HB2 LEU A 38 1.732 -5.381 6.924 1.00 0.32 H new ATOM 0 HB3 LEU A 38 3.189 -6.046 6.213 1.00 0.32 H new ATOM 0 HG LEU A 38 0.584 -6.057 4.704 1.00 0.25 H new ATOM 0 HD11 LEU A 38 1.299 -3.916 3.713 1.00 0.26 H new ATOM 0 HD12 LEU A 38 1.011 -3.760 5.462 1.00 0.26 H new ATOM 0 HD13 LEU A 38 2.675 -3.858 4.839 1.00 0.26 H new ATOM 0 HD21 LEU A 38 2.069 -6.068 2.764 1.00 0.34 H new ATOM 0 HD22 LEU A 38 3.484 -6.060 3.843 1.00 0.34 H new ATOM 0 HD23 LEU A 38 2.377 -7.454 3.837 1.00 0.34 H new ATOM 463 N SER A 39 -0.737 -7.525 6.669 1.00 0.22 N ATOM 464 CA SER A 39 -2.054 -7.772 6.115 1.00 0.21 C ATOM 465 C SER A 39 -2.442 -6.633 5.176 1.00 0.17 C ATOM 466 O SER A 39 -1.764 -5.600 5.151 1.00 0.25 O ATOM 467 CB SER A 39 -3.080 -7.919 7.233 1.00 0.29 C ATOM 468 OG SER A 39 -2.609 -8.801 8.241 1.00 0.64 O ATOM 0 H SER A 39 -0.738 -7.051 7.572 1.00 0.22 H new ATOM 0 HA SER A 39 -2.033 -8.702 5.548 1.00 0.21 H new ATOM 0 HB2 SER A 39 -3.291 -6.942 7.669 1.00 0.29 H new ATOM 0 HB3 SER A 39 -4.018 -8.295 6.824 1.00 0.29 H new ATOM 0 HG SER A 39 -3.283 -8.879 8.949 1.00 0.64 H new ATOM 474 N VAL A 40 -3.506 -6.804 4.406 1.00 0.18 N ATOM 475 CA VAL A 40 -3.835 -5.838 3.377 1.00 0.15 C ATOM 476 C VAL A 40 -4.173 -4.488 3.975 1.00 0.15 C ATOM 477 O VAL A 40 -3.687 -3.472 3.498 1.00 0.13 O ATOM 478 CB VAL A 40 -4.978 -6.333 2.454 1.00 0.17 C ATOM 479 CG1 VAL A 40 -6.343 -5.737 2.795 1.00 0.19 C ATOM 480 CG2 VAL A 40 -4.613 -6.034 1.029 1.00 0.17 C ATOM 0 H VAL A 40 -4.148 -7.594 4.475 1.00 0.18 H new ATOM 0 HA VAL A 40 -2.945 -5.723 2.759 1.00 0.15 H new ATOM 0 HB VAL A 40 -5.081 -7.407 2.609 1.00 0.17 H new ATOM 0 HG11 VAL A 40 -7.093 -6.129 2.108 1.00 0.19 H new ATOM 0 HG12 VAL A 40 -6.612 -6.005 3.817 1.00 0.19 H new ATOM 0 HG13 VAL A 40 -6.299 -4.652 2.704 1.00 0.19 H new ATOM 0 HG21 VAL A 40 -5.410 -6.378 0.369 1.00 0.17 H new ATOM 0 HG22 VAL A 40 -4.478 -4.959 0.906 1.00 0.17 H new ATOM 0 HG23 VAL A 40 -3.685 -6.547 0.776 1.00 0.17 H new ATOM 490 N GLU A 41 -4.981 -4.493 5.025 1.00 0.17 N ATOM 491 CA GLU A 41 -5.386 -3.256 5.672 1.00 0.17 C ATOM 492 C GLU A 41 -4.173 -2.376 5.940 1.00 0.14 C ATOM 493 O GLU A 41 -4.171 -1.195 5.600 1.00 0.14 O ATOM 494 CB GLU A 41 -6.113 -3.534 6.982 1.00 0.24 C ATOM 495 CG GLU A 41 -7.328 -4.428 6.843 1.00 0.30 C ATOM 496 CD GLU A 41 -7.919 -4.777 8.188 1.00 0.46 C ATOM 497 OE1 GLU A 41 -8.399 -3.857 8.882 1.00 0.82 O ATOM 498 OE2 GLU A 41 -7.892 -5.966 8.569 1.00 0.65 O ATOM 0 H GLU A 41 -5.368 -5.338 5.445 1.00 0.17 H new ATOM 0 HA GLU A 41 -6.068 -2.737 4.999 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -5.415 -3.995 7.681 1.00 0.24 H new ATOM 0 HB3 GLU A 41 -6.423 -2.585 7.421 1.00 0.24 H new ATOM 0 HG2 GLU A 41 -8.080 -3.928 6.233 1.00 0.30 H new ATOM 0 HG3 GLU A 41 -7.049 -5.342 6.319 1.00 0.30 H new ATOM 505 N ASP A 42 -3.148 -2.966 6.547 1.00 0.15 N ATOM 506 CA ASP A 42 -1.896 -2.272 6.800 1.00 0.16 C ATOM 507 C ASP A 42 -1.318 -1.674 5.519 1.00 0.13 C ATOM 508 O ASP A 42 -0.885 -0.523 5.510 1.00 0.16 O ATOM 509 CB ASP A 42 -0.879 -3.227 7.425 1.00 0.23 C ATOM 510 CG ASP A 42 -1.327 -3.770 8.766 1.00 0.43 C ATOM 511 OD1 ASP A 42 -1.161 -3.065 9.784 1.00 0.66 O ATOM 512 OD2 ASP A 42 -1.851 -4.902 8.810 1.00 0.57 O ATOM 0 H ASP A 42 -3.164 -3.932 6.874 1.00 0.15 H new ATOM 0 HA ASP A 42 -2.105 -1.457 7.493 1.00 0.16 H new ATOM 0 HB2 ASP A 42 -0.702 -4.058 6.743 1.00 0.23 H new ATOM 0 HB3 ASP A 42 0.071 -2.708 7.548 1.00 0.23 H new ATOM 517 N PHE A 43 -1.322 -2.454 4.436 1.00 0.11 N ATOM 518 CA PHE A 43 -0.843 -1.967 3.141 1.00 0.10 C ATOM 519 C PHE A 43 -1.671 -0.782 2.706 1.00 0.08 C ATOM 520 O PHE A 43 -1.143 0.275 2.359 1.00 0.09 O ATOM 521 CB PHE A 43 -0.932 -3.058 2.063 1.00 0.12 C ATOM 522 CG PHE A 43 -0.628 -2.583 0.651 1.00 0.11 C ATOM 523 CD1 PHE A 43 -1.589 -1.917 -0.106 1.00 0.20 C ATOM 524 CD2 PHE A 43 0.609 -2.815 0.075 1.00 0.11 C ATOM 525 CE1 PHE A 43 -1.321 -1.495 -1.390 1.00 0.23 C ATOM 526 CE2 PHE A 43 0.882 -2.396 -1.216 1.00 0.13 C ATOM 527 CZ PHE A 43 -0.084 -1.735 -1.947 1.00 0.17 C ATOM 0 H PHE A 43 -1.650 -3.420 4.429 1.00 0.11 H new ATOM 0 HA PHE A 43 0.202 -1.679 3.259 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -0.239 -3.860 2.319 1.00 0.12 H new ATOM 0 HB3 PHE A 43 -1.935 -3.485 2.080 1.00 0.12 H new ATOM 0 HD1 PHE A 43 -2.563 -1.728 0.322 1.00 0.20 H new ATOM 0 HD2 PHE A 43 1.372 -3.330 0.640 1.00 0.11 H new ATOM 0 HE1 PHE A 43 -2.079 -0.977 -1.959 1.00 0.23 H new ATOM 0 HE2 PHE A 43 1.852 -2.587 -1.651 1.00 0.13 H new ATOM 0 HZ PHE A 43 0.129 -1.407 -2.954 1.00 0.17 H new ATOM 537 N LEU A 44 -2.977 -0.995 2.706 1.00 0.09 N ATOM 538 CA LEU A 44 -3.931 -0.001 2.257 1.00 0.11 C ATOM 539 C LEU A 44 -3.744 1.280 3.041 1.00 0.11 C ATOM 540 O LEU A 44 -3.911 2.349 2.490 1.00 0.14 O ATOM 541 CB LEU A 44 -5.379 -0.525 2.395 1.00 0.13 C ATOM 542 CG LEU A 44 -5.612 -1.978 1.962 1.00 0.14 C ATOM 543 CD1 LEU A 44 -7.046 -2.196 1.557 1.00 0.17 C ATOM 544 CD2 LEU A 44 -4.701 -2.390 0.833 1.00 0.15 C ATOM 0 H LEU A 44 -3.404 -1.867 3.019 1.00 0.09 H new ATOM 0 HA LEU A 44 -3.753 0.204 1.201 1.00 0.11 H new ATOM 0 HB2 LEU A 44 -5.683 -0.424 3.437 1.00 0.13 H new ATOM 0 HB3 LEU A 44 -6.035 0.118 1.808 1.00 0.13 H new ATOM 0 HG LEU A 44 -5.381 -2.600 2.827 1.00 0.14 H new ATOM 0 HD11 LEU A 44 -7.185 -3.234 1.254 1.00 0.17 H new ATOM 0 HD12 LEU A 44 -7.700 -1.973 2.400 1.00 0.17 H new ATOM 0 HD13 LEU A 44 -7.292 -1.539 0.723 1.00 0.17 H new ATOM 0 HD21 LEU A 44 -4.903 -3.426 0.562 1.00 0.15 H new ATOM 0 HD22 LEU A 44 -4.878 -1.748 -0.030 1.00 0.15 H new ATOM 0 HD23 LEU A 44 -3.663 -2.294 1.150 1.00 0.15 H new ATOM 556 N MET A 45 -3.368 1.162 4.313 1.00 0.12 N ATOM 557 CA MET A 45 -3.024 2.329 5.133 1.00 0.14 C ATOM 558 C MET A 45 -1.775 3.015 4.601 1.00 0.11 C ATOM 559 O MET A 45 -1.790 4.206 4.302 1.00 0.12 O ATOM 560 CB MET A 45 -2.768 1.932 6.587 1.00 0.20 C ATOM 561 CG MET A 45 -3.965 1.317 7.273 1.00 0.32 C ATOM 562 SD MET A 45 -3.646 0.905 8.998 1.00 0.55 S ATOM 563 CE MET A 45 -3.469 2.542 9.704 1.00 1.27 C ATOM 0 H MET A 45 -3.293 0.270 4.802 1.00 0.12 H new ATOM 0 HA MET A 45 -3.874 3.010 5.085 1.00 0.14 H new ATOM 0 HB2 MET A 45 -1.939 1.224 6.620 1.00 0.20 H new ATOM 0 HB3 MET A 45 -2.456 2.815 7.145 1.00 0.20 H new ATOM 0 HG2 MET A 45 -4.805 2.010 7.219 1.00 0.32 H new ATOM 0 HG3 MET A 45 -4.261 0.415 6.738 1.00 0.32 H new ATOM 0 HE1 MET A 45 -2.511 2.614 10.220 1.00 1.27 H new ATOM 0 HE2 MET A 45 -3.511 3.287 8.910 1.00 1.27 H new ATOM 0 HE3 MET A 45 -4.277 2.722 10.413 1.00 1.27 H new ATOM 573 N LEU A 46 -0.690 2.251 4.523 1.00 0.10 N ATOM 574 CA LEU A 46 0.584 2.745 4.004 1.00 0.11 C ATOM 575 C LEU A 46 0.397 3.504 2.700 1.00 0.12 C ATOM 576 O LEU A 46 0.862 4.635 2.551 1.00 0.14 O ATOM 577 CB LEU A 46 1.559 1.587 3.773 1.00 0.12 C ATOM 578 CG LEU A 46 1.807 0.677 4.974 1.00 0.12 C ATOM 579 CD1 LEU A 46 2.983 -0.244 4.711 1.00 0.14 C ATOM 580 CD2 LEU A 46 2.046 1.501 6.220 1.00 0.12 C ATOM 0 H LEU A 46 -0.667 1.274 4.817 1.00 0.10 H new ATOM 0 HA LEU A 46 0.993 3.425 4.751 1.00 0.11 H new ATOM 0 HB2 LEU A 46 1.182 0.978 2.951 1.00 0.12 H new ATOM 0 HB3 LEU A 46 2.515 2.000 3.451 1.00 0.12 H new ATOM 0 HG LEU A 46 0.920 0.063 5.131 1.00 0.12 H new ATOM 0 HD11 LEU A 46 3.144 -0.885 5.578 1.00 0.14 H new ATOM 0 HD12 LEU A 46 2.773 -0.861 3.837 1.00 0.14 H new ATOM 0 HD13 LEU A 46 3.878 0.351 4.528 1.00 0.14 H new ATOM 0 HD21 LEU A 46 2.221 0.838 7.067 1.00 0.12 H new ATOM 0 HD22 LEU A 46 2.917 2.139 6.073 1.00 0.12 H new ATOM 0 HD23 LEU A 46 1.172 2.121 6.419 1.00 0.12 H new ATOM 592 N ARG A 47 -0.298 2.884 1.764 1.00 0.12 N ATOM 593 CA ARG A 47 -0.528 3.499 0.472 1.00 0.15 C ATOM 594 C ARG A 47 -1.528 4.649 0.592 1.00 0.15 C ATOM 595 O ARG A 47 -1.381 5.668 -0.063 1.00 0.20 O ATOM 596 CB ARG A 47 -1.005 2.460 -0.547 1.00 0.25 C ATOM 597 CG ARG A 47 -2.256 1.714 -0.146 1.00 0.91 C ATOM 598 CD ARG A 47 -3.324 1.797 -1.225 1.00 0.40 C ATOM 599 NE ARG A 47 -3.346 3.110 -1.879 1.00 1.16 N ATOM 600 CZ ARG A 47 -2.588 3.436 -2.931 1.00 1.30 C ATOM 601 NH1 ARG A 47 -1.848 2.517 -3.544 1.00 1.51 N ATOM 602 NH2 ARG A 47 -2.587 4.677 -3.377 1.00 2.08 N ATOM 0 H ARG A 47 -0.711 1.958 1.875 1.00 0.12 H new ATOM 0 HA ARG A 47 0.417 3.909 0.115 1.00 0.15 H new ATOM 0 HB2 ARG A 47 -1.185 2.960 -1.499 1.00 0.25 H new ATOM 0 HB3 ARG A 47 -0.205 1.739 -0.712 1.00 0.25 H new ATOM 0 HG2 ARG A 47 -2.012 0.669 0.046 1.00 0.91 H new ATOM 0 HG3 ARG A 47 -2.645 2.127 0.785 1.00 0.91 H new ATOM 0 HD2 ARG A 47 -3.145 1.023 -1.972 1.00 0.40 H new ATOM 0 HD3 ARG A 47 -4.300 1.595 -0.784 1.00 0.40 H new ATOM 0 HE ARG A 47 -3.979 3.818 -1.508 1.00 1.16 H new ATOM 0 HH11 ARG A 47 -1.855 1.552 -3.213 1.00 1.51 H new ATOM 0 HH12 ARG A 47 -1.273 2.777 -4.346 1.00 1.51 H new ATOM 0 HH21 ARG A 47 -3.163 5.384 -2.920 1.00 2.08 H new ATOM 0 HH22 ARG A 47 -2.010 4.930 -4.179 1.00 2.08 H new ATOM 616 N HIS A 48 -2.557 4.438 1.404 1.00 0.14 N ATOM 617 CA HIS A 48 -3.538 5.467 1.739 1.00 0.15 C ATOM 618 C HIS A 48 -2.851 6.765 2.104 1.00 0.17 C ATOM 619 O HIS A 48 -2.965 7.737 1.388 1.00 0.20 O ATOM 620 CB HIS A 48 -4.395 5.008 2.913 1.00 0.18 C ATOM 621 CG HIS A 48 -5.836 4.763 2.598 1.00 0.21 C ATOM 622 ND1 HIS A 48 -6.820 4.803 3.554 1.00 0.41 N ATOM 623 CD2 HIS A 48 -6.444 4.387 1.452 1.00 0.21 C ATOM 624 CE1 HIS A 48 -7.968 4.455 3.016 1.00 0.47 C ATOM 625 NE2 HIS A 48 -7.775 4.188 1.733 1.00 0.31 N ATOM 0 H HIS A 48 -2.737 3.540 1.853 1.00 0.14 H new ATOM 0 HA HIS A 48 -4.168 5.632 0.865 1.00 0.15 H new ATOM 0 HB2 HIS A 48 -3.967 4.090 3.316 1.00 0.18 H new ATOM 0 HB3 HIS A 48 -4.335 5.760 3.700 1.00 0.18 H new ATOM 0 HD2 HIS A 48 -5.970 4.265 0.489 1.00 0.21 H new ATOM 0 HE1 HIS A 48 -8.913 4.396 3.535 1.00 0.47 H new ATOM 0 HE2 HIS A 48 -8.489 3.887 1.070 1.00 0.31 H new ATOM 634 N ARG A 49 -2.081 6.749 3.179 1.00 0.17 N ATOM 635 CA ARG A 49 -1.477 7.970 3.695 1.00 0.18 C ATOM 636 C ARG A 49 -0.661 8.664 2.612 1.00 0.22 C ATOM 637 O ARG A 49 -0.826 9.855 2.359 1.00 0.28 O ATOM 638 CB ARG A 49 -0.597 7.647 4.880 1.00 0.16 C ATOM 639 CG ARG A 49 -1.299 6.809 5.923 1.00 0.17 C ATOM 640 CD ARG A 49 -0.518 6.814 7.204 1.00 0.17 C ATOM 641 NE ARG A 49 -0.434 5.487 7.810 1.00 0.29 N ATOM 642 CZ ARG A 49 -0.635 5.244 9.102 1.00 0.52 C ATOM 643 NH1 ARG A 49 -1.016 6.217 9.917 1.00 0.69 N ATOM 644 NH2 ARG A 49 -0.458 4.020 9.577 1.00 0.68 N ATOM 0 H ARG A 49 -1.859 5.908 3.711 1.00 0.17 H new ATOM 0 HA ARG A 49 -2.272 8.644 4.013 1.00 0.18 H new ATOM 0 HB2 ARG A 49 0.291 7.118 4.533 1.00 0.16 H new ATOM 0 HB3 ARG A 49 -0.256 8.576 5.337 1.00 0.16 H new ATOM 0 HG2 ARG A 49 -2.302 7.199 6.098 1.00 0.17 H new ATOM 0 HG3 ARG A 49 -1.413 5.787 5.562 1.00 0.17 H new ATOM 0 HD2 ARG A 49 0.488 7.187 7.012 1.00 0.17 H new ATOM 0 HD3 ARG A 49 -0.984 7.503 7.908 1.00 0.17 H new ATOM 0 HE ARG A 49 -0.207 4.698 7.205 1.00 0.29 H new ATOM 0 HH11 ARG A 49 -1.157 7.160 9.555 1.00 0.69 H new ATOM 0 HH12 ARG A 49 -1.168 6.023 10.907 1.00 0.69 H new ATOM 0 HH21 ARG A 49 -0.168 3.267 8.952 1.00 0.68 H new ATOM 0 HH22 ARG A 49 -0.611 3.830 10.567 1.00 0.68 H new ATOM 658 N ALA A 50 0.208 7.888 1.990 1.00 0.24 N ATOM 659 CA ALA A 50 1.033 8.363 0.887 1.00 0.31 C ATOM 660 C ALA A 50 0.175 8.975 -0.222 1.00 0.35 C ATOM 661 O ALA A 50 0.412 10.105 -0.647 1.00 0.42 O ATOM 662 CB ALA A 50 1.889 7.230 0.341 1.00 0.34 C ATOM 0 H ALA A 50 0.364 6.910 2.233 1.00 0.24 H new ATOM 0 HA ALA A 50 1.691 9.144 1.268 1.00 0.31 H new ATOM 0 HB1 ALA A 50 2.500 7.600 -0.482 1.00 0.34 H new ATOM 0 HB2 ALA A 50 2.537 6.850 1.131 1.00 0.34 H new ATOM 0 HB3 ALA A 50 1.245 6.427 -0.017 1.00 0.34 H new ATOM 668 N ALA A 51 -0.809 8.217 -0.692 1.00 0.34 N ATOM 669 CA ALA A 51 -1.716 8.667 -1.735 1.00 0.43 C ATOM 670 C ALA A 51 -2.558 9.868 -1.319 1.00 0.41 C ATOM 671 O ALA A 51 -2.773 10.784 -2.114 1.00 0.47 O ATOM 672 CB ALA A 51 -2.626 7.519 -2.125 1.00 0.52 C ATOM 0 H ALA A 51 -0.999 7.272 -0.358 1.00 0.34 H new ATOM 0 HA ALA A 51 -1.107 8.989 -2.580 1.00 0.43 H new ATOM 0 HB1 ALA A 51 -3.311 7.847 -2.907 1.00 0.52 H new ATOM 0 HB2 ALA A 51 -2.025 6.688 -2.494 1.00 0.52 H new ATOM 0 HB3 ALA A 51 -3.197 7.196 -1.255 1.00 0.52 H new ATOM 678 N LEU A 52 -3.048 9.859 -0.089 1.00 0.36 N ATOM 679 CA LEU A 52 -3.993 10.874 0.348 1.00 0.39 C ATOM 680 C LEU A 52 -3.254 12.132 0.801 1.00 0.40 C ATOM 681 O LEU A 52 -3.300 13.159 0.123 1.00 0.46 O ATOM 682 CB LEU A 52 -4.902 10.328 1.457 1.00 0.39 C ATOM 683 CG LEU A 52 -5.406 8.898 1.232 1.00 0.36 C ATOM 684 CD1 LEU A 52 -6.248 8.421 2.395 1.00 0.39 C ATOM 685 CD2 LEU A 52 -6.185 8.795 -0.059 1.00 0.43 C ATOM 0 H LEU A 52 -2.809 9.165 0.620 1.00 0.36 H new ATOM 0 HA LEU A 52 -4.628 11.144 -0.496 1.00 0.39 H new ATOM 0 HB2 LEU A 52 -4.359 10.362 2.402 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.762 10.989 1.560 1.00 0.39 H new ATOM 0 HG LEU A 52 -4.531 8.251 1.160 1.00 0.36 H new ATOM 0 HD11 LEU A 52 -6.590 7.404 2.204 1.00 0.39 H new ATOM 0 HD12 LEU A 52 -5.652 8.438 3.307 1.00 0.39 H new ATOM 0 HD13 LEU A 52 -7.110 9.077 2.513 1.00 0.39 H new ATOM 0 HD21 LEU A 52 -6.531 7.770 -0.194 1.00 0.43 H new ATOM 0 HD22 LEU A 52 -7.043 9.466 -0.021 1.00 0.43 H new ATOM 0 HD23 LEU A 52 -5.543 9.075 -0.895 1.00 0.43 H new ATOM 697 N GLY A 53 -2.570 12.055 1.939 1.00 0.36 N ATOM 698 CA GLY A 53 -1.740 13.166 2.370 1.00 0.37 C ATOM 699 C GLY A 53 -1.268 13.039 3.809 1.00 0.36 C ATOM 700 O GLY A 53 -1.110 14.040 4.508 1.00 0.55 O ATOM 0 H GLY A 53 -2.575 11.250 2.566 1.00 0.36 H new ATOM 0 HA2 GLY A 53 -0.872 13.238 1.715 1.00 0.37 H new ATOM 0 HA3 GLY A 53 -2.301 14.094 2.259 1.00 0.37 H new ATOM 704 N ALA A 54 -1.027 11.814 4.255 1.00 0.30 N ATOM 705 CA ALA A 54 -0.559 11.574 5.615 1.00 0.27 C ATOM 706 C ALA A 54 0.855 11.006 5.592 1.00 0.23 C ATOM 707 O ALA A 54 1.188 10.178 4.747 1.00 0.24 O ATOM 708 CB ALA A 54 -1.514 10.649 6.352 1.00 0.29 C ATOM 0 H ALA A 54 -1.148 10.970 3.695 1.00 0.30 H new ATOM 0 HA ALA A 54 -0.534 12.522 6.152 1.00 0.27 H new ATOM 0 HB1 ALA A 54 -1.149 10.481 7.365 1.00 0.29 H new ATOM 0 HB2 ALA A 54 -2.503 11.105 6.394 1.00 0.29 H new ATOM 0 HB3 ALA A 54 -1.576 9.696 5.826 1.00 0.29 H new ATOM 714 N ASP A 55 1.689 11.461 6.514 1.00 0.24 N ATOM 715 CA ASP A 55 3.105 11.126 6.479 1.00 0.24 C ATOM 716 C ASP A 55 3.554 10.379 7.730 1.00 0.21 C ATOM 717 O ASP A 55 4.574 10.721 8.331 1.00 0.25 O ATOM 718 CB ASP A 55 3.949 12.394 6.314 1.00 0.33 C ATOM 719 CG ASP A 55 3.597 13.182 5.067 1.00 1.21 C ATOM 720 OD1 ASP A 55 3.940 12.731 3.953 1.00 1.93 O ATOM 721 OD2 ASP A 55 2.992 14.269 5.198 1.00 1.37 O ATOM 0 H ASP A 55 1.413 12.060 7.292 1.00 0.24 H new ATOM 0 HA ASP A 55 3.253 10.467 5.624 1.00 0.24 H new ATOM 0 HB2 ASP A 55 3.814 13.030 7.189 1.00 0.33 H new ATOM 0 HB3 ASP A 55 5.003 12.120 6.278 1.00 0.33 H new ATOM 726 N ASP A 56 2.791 9.378 8.134 1.00 0.19 N ATOM 727 CA ASP A 56 3.239 8.488 9.204 1.00 0.22 C ATOM 728 C ASP A 56 4.300 7.535 8.664 1.00 0.17 C ATOM 729 O ASP A 56 4.151 6.997 7.571 1.00 0.21 O ATOM 730 CB ASP A 56 2.080 7.694 9.801 1.00 0.30 C ATOM 731 CG ASP A 56 2.468 7.007 11.096 1.00 0.65 C ATOM 732 OD1 ASP A 56 3.115 5.941 11.036 1.00 0.93 O ATOM 733 OD2 ASP A 56 2.129 7.519 12.180 1.00 0.86 O ATOM 0 H ASP A 56 1.873 9.159 7.748 1.00 0.19 H new ATOM 0 HA ASP A 56 3.662 9.102 9.999 1.00 0.22 H new ATOM 0 HB2 ASP A 56 1.239 8.363 9.984 1.00 0.30 H new ATOM 0 HB3 ASP A 56 1.744 6.948 9.082 1.00 0.30 H new ATOM 738 N ASN A 57 5.382 7.378 9.422 1.00 0.23 N ATOM 739 CA ASN A 57 6.576 6.663 8.981 1.00 0.20 C ATOM 740 C ASN A 57 6.330 5.354 8.239 1.00 0.17 C ATOM 741 O ASN A 57 6.999 5.099 7.244 1.00 0.18 O ATOM 742 CB ASN A 57 7.504 6.392 10.153 1.00 0.25 C ATOM 743 CG ASN A 57 6.820 5.654 11.289 1.00 0.35 C ATOM 744 OD1 ASN A 57 6.235 6.269 12.182 1.00 0.70 O ATOM 745 ND2 ASN A 57 6.896 4.331 11.273 1.00 0.47 N ATOM 0 H ASN A 57 5.455 7.748 10.370 1.00 0.23 H new ATOM 0 HA ASN A 57 7.031 7.339 8.257 1.00 0.20 H new ATOM 0 HB2 ASN A 57 8.356 5.807 9.807 1.00 0.25 H new ATOM 0 HB3 ASN A 57 7.897 7.338 10.525 1.00 0.25 H new ATOM 0 HD21 ASN A 57 6.461 3.786 12.018 1.00 0.47 H new ATOM 0 HD22 ASN A 57 7.389 3.858 10.516 1.00 0.47 H new ATOM 752 N ASP A 58 5.407 4.518 8.696 1.00 0.18 N ATOM 753 CA ASP A 58 5.217 3.224 8.040 1.00 0.19 C ATOM 754 C ASP A 58 4.758 3.442 6.607 1.00 0.16 C ATOM 755 O ASP A 58 5.171 2.742 5.682 1.00 0.19 O ATOM 756 CB ASP A 58 4.249 2.305 8.820 1.00 0.22 C ATOM 757 CG ASP A 58 2.944 2.960 9.260 1.00 1.28 C ATOM 758 OD1 ASP A 58 2.442 3.839 8.515 1.00 2.31 O ATOM 759 OD2 ASP A 58 2.428 2.631 10.343 1.00 1.35 O ATOM 0 H ASP A 58 4.795 4.700 9.491 1.00 0.18 H new ATOM 0 HA ASP A 58 6.175 2.704 8.028 1.00 0.19 H new ATOM 0 HB2 ASP A 58 4.012 1.442 8.198 1.00 0.22 H new ATOM 0 HB3 ASP A 58 4.764 1.929 9.704 1.00 0.22 H new ATOM 764 N ALA A 59 3.925 4.443 6.459 1.00 0.13 N ATOM 765 CA ALA A 59 3.449 4.877 5.163 1.00 0.11 C ATOM 766 C ALA A 59 4.546 5.540 4.347 1.00 0.12 C ATOM 767 O ALA A 59 4.593 5.383 3.127 1.00 0.13 O ATOM 768 CB ALA A 59 2.280 5.813 5.323 1.00 0.10 C ATOM 0 H ALA A 59 3.554 4.985 7.239 1.00 0.13 H new ATOM 0 HA ALA A 59 3.127 3.989 4.619 1.00 0.11 H new ATOM 0 HB1 ALA A 59 1.932 6.132 4.340 1.00 0.10 H new ATOM 0 HB2 ALA A 59 1.472 5.300 5.845 1.00 0.10 H new ATOM 0 HB3 ALA A 59 2.589 6.685 5.899 1.00 0.10 H new ATOM 774 N VAL A 60 5.443 6.272 5.000 1.00 0.14 N ATOM 775 CA VAL A 60 6.465 6.991 4.256 1.00 0.17 C ATOM 776 C VAL A 60 7.554 6.031 3.796 1.00 0.18 C ATOM 777 O VAL A 60 8.106 6.184 2.708 1.00 0.20 O ATOM 778 CB VAL A 60 7.102 8.164 5.043 1.00 0.21 C ATOM 779 CG1 VAL A 60 6.053 8.927 5.828 1.00 0.22 C ATOM 780 CG2 VAL A 60 8.235 7.702 5.938 1.00 0.25 C ATOM 0 H VAL A 60 5.483 6.381 6.013 1.00 0.14 H new ATOM 0 HA VAL A 60 5.958 7.431 3.397 1.00 0.17 H new ATOM 0 HB VAL A 60 7.536 8.845 4.311 1.00 0.21 H new ATOM 0 HG11 VAL A 60 6.528 9.744 6.371 1.00 0.22 H new ATOM 0 HG12 VAL A 60 5.308 9.331 5.143 1.00 0.22 H new ATOM 0 HG13 VAL A 60 5.568 8.255 6.536 1.00 0.22 H new ATOM 0 HG21 VAL A 60 8.651 8.558 6.470 1.00 0.25 H new ATOM 0 HG22 VAL A 60 7.857 6.976 6.658 1.00 0.25 H new ATOM 0 HG23 VAL A 60 9.013 7.239 5.331 1.00 0.25 H new ATOM 790 N LYS A 61 7.860 5.039 4.632 1.00 0.19 N ATOM 791 CA LYS A 61 8.810 4.010 4.277 1.00 0.22 C ATOM 792 C LYS A 61 8.195 3.044 3.277 1.00 0.20 C ATOM 793 O LYS A 61 8.900 2.319 2.571 1.00 0.28 O ATOM 794 CB LYS A 61 9.254 3.300 5.539 1.00 0.29 C ATOM 795 CG LYS A 61 9.954 4.238 6.509 1.00 0.37 C ATOM 796 CD LYS A 61 9.957 3.683 7.921 1.00 0.49 C ATOM 797 CE LYS A 61 10.220 2.191 7.921 1.00 1.13 C ATOM 798 NZ LYS A 61 10.315 1.639 9.298 1.00 1.71 N ATOM 0 H LYS A 61 7.456 4.935 5.563 1.00 0.19 H new ATOM 0 HA LYS A 61 9.683 4.455 3.799 1.00 0.22 H new ATOM 0 HB2 LYS A 61 8.387 2.855 6.028 1.00 0.29 H new ATOM 0 HB3 LYS A 61 9.926 2.483 5.277 1.00 0.29 H new ATOM 0 HG2 LYS A 61 10.980 4.402 6.180 1.00 0.37 H new ATOM 0 HG3 LYS A 61 9.457 5.208 6.500 1.00 0.37 H new ATOM 0 HD2 LYS A 61 10.720 4.190 8.512 1.00 0.49 H new ATOM 0 HD3 LYS A 61 8.998 3.886 8.397 1.00 0.49 H new ATOM 0 HE2 LYS A 61 9.421 1.683 7.382 1.00 1.13 H new ATOM 0 HE3 LYS A 61 11.147 1.987 7.385 1.00 1.13 H new ATOM 0 HZ1 LYS A 61 10.495 0.616 9.250 1.00 1.71 H new ATOM 0 HZ2 LYS A 61 11.094 2.105 9.806 1.00 1.71 H new ATOM 0 HZ3 LYS A 61 9.422 1.810 9.803 1.00 1.71 H new ATOM 812 N PHE A 62 6.871 3.035 3.229 1.00 0.14 N ATOM 813 CA PHE A 62 6.160 2.364 2.163 1.00 0.13 C ATOM 814 C PHE A 62 6.350 3.148 0.886 1.00 0.13 C ATOM 815 O PHE A 62 6.752 2.603 -0.134 1.00 0.15 O ATOM 816 CB PHE A 62 4.672 2.259 2.484 1.00 0.14 C ATOM 817 CG PHE A 62 3.856 1.671 1.367 1.00 0.14 C ATOM 818 CD1 PHE A 62 3.732 0.296 1.222 1.00 0.16 C ATOM 819 CD2 PHE A 62 3.213 2.496 0.465 1.00 0.15 C ATOM 820 CE1 PHE A 62 2.980 -0.238 0.197 1.00 0.18 C ATOM 821 CE2 PHE A 62 2.460 1.967 -0.561 1.00 0.16 C ATOM 822 CZ PHE A 62 2.359 0.574 -0.695 1.00 0.17 C ATOM 0 H PHE A 62 6.271 3.487 3.919 1.00 0.14 H new ATOM 0 HA PHE A 62 6.555 1.354 2.050 1.00 0.13 H new ATOM 0 HB2 PHE A 62 4.544 1.648 3.377 1.00 0.14 H new ATOM 0 HB3 PHE A 62 4.289 3.252 2.719 1.00 0.14 H new ATOM 0 HD1 PHE A 62 4.230 -0.362 1.919 1.00 0.16 H new ATOM 0 HD2 PHE A 62 3.301 3.568 0.565 1.00 0.15 H new ATOM 0 HE1 PHE A 62 2.885 -1.310 0.104 1.00 0.18 H new ATOM 0 HE2 PHE A 62 1.952 2.619 -1.256 1.00 0.16 H new ATOM 0 HZ PHE A 62 1.788 0.149 -1.507 1.00 0.17 H new ATOM 832 N ARG A 63 6.046 4.435 0.962 1.00 0.12 N ATOM 833 CA ARG A 63 6.219 5.353 -0.148 1.00 0.15 C ATOM 834 C ARG A 63 7.619 5.244 -0.741 1.00 0.14 C ATOM 835 O ARG A 63 7.768 4.926 -1.916 1.00 0.16 O ATOM 836 CB ARG A 63 5.938 6.775 0.367 1.00 0.21 C ATOM 837 CG ARG A 63 6.244 7.914 -0.598 1.00 0.42 C ATOM 838 CD ARG A 63 7.717 8.302 -0.565 1.00 0.39 C ATOM 839 NE ARG A 63 7.941 9.637 -1.110 1.00 0.76 N ATOM 840 CZ ARG A 63 8.838 9.923 -2.058 1.00 1.06 C ATOM 841 NH1 ARG A 63 9.605 8.968 -2.564 1.00 1.44 N ATOM 842 NH2 ARG A 63 8.969 11.171 -2.497 1.00 1.37 N ATOM 0 H ARG A 63 5.670 4.873 1.803 1.00 0.12 H new ATOM 0 HA ARG A 63 5.524 5.105 -0.950 1.00 0.15 H new ATOM 0 HB2 ARG A 63 4.886 6.836 0.646 1.00 0.21 H new ATOM 0 HB3 ARG A 63 6.519 6.931 1.276 1.00 0.21 H new ATOM 0 HG2 ARG A 63 5.969 7.617 -1.610 1.00 0.42 H new ATOM 0 HG3 ARG A 63 5.634 8.781 -0.343 1.00 0.42 H new ATOM 0 HD2 ARG A 63 8.079 8.264 0.462 1.00 0.39 H new ATOM 0 HD3 ARG A 63 8.297 7.576 -1.135 1.00 0.39 H new ATOM 0 HE ARG A 63 7.375 10.402 -0.743 1.00 0.76 H new ATOM 0 HH11 ARG A 63 9.512 8.009 -2.230 1.00 1.44 H new ATOM 0 HH12 ARG A 63 10.288 9.192 -3.288 1.00 1.44 H new ATOM 0 HH21 ARG A 63 8.384 11.912 -2.110 1.00 1.37 H new ATOM 0 HH22 ARG A 63 9.654 11.388 -3.221 1.00 1.37 H new ATOM 856 N SER A 64 8.629 5.522 0.073 1.00 0.13 N ATOM 857 CA SER A 64 10.024 5.447 -0.360 1.00 0.16 C ATOM 858 C SER A 64 10.337 4.155 -1.126 1.00 0.17 C ATOM 859 O SER A 64 10.995 4.188 -2.166 1.00 0.28 O ATOM 860 CB SER A 64 10.957 5.597 0.842 1.00 0.21 C ATOM 861 OG SER A 64 10.615 4.691 1.874 1.00 1.30 O ATOM 0 H SER A 64 8.509 5.804 1.046 1.00 0.13 H new ATOM 0 HA SER A 64 10.190 6.271 -1.054 1.00 0.16 H new ATOM 0 HB2 SER A 64 11.987 5.424 0.530 1.00 0.21 H new ATOM 0 HB3 SER A 64 10.906 6.618 1.220 1.00 0.21 H new ATOM 0 HG SER A 64 11.382 4.573 2.473 1.00 1.30 H new ATOM 867 N TRP A 65 9.865 3.023 -0.620 1.00 0.13 N ATOM 868 CA TRP A 65 10.093 1.743 -1.282 1.00 0.14 C ATOM 869 C TRP A 65 9.241 1.607 -2.543 1.00 0.13 C ATOM 870 O TRP A 65 9.767 1.401 -3.634 1.00 0.15 O ATOM 871 CB TRP A 65 9.828 0.587 -0.306 1.00 0.17 C ATOM 872 CG TRP A 65 9.565 -0.737 -0.970 1.00 0.17 C ATOM 873 CD1 TRP A 65 10.473 -1.628 -1.457 1.00 0.20 C ATOM 874 CD2 TRP A 65 8.288 -1.308 -1.205 1.00 0.16 C ATOM 875 NE1 TRP A 65 9.822 -2.725 -1.977 1.00 0.19 N ATOM 876 CE2 TRP A 65 8.476 -2.544 -1.838 1.00 0.16 C ATOM 877 CE3 TRP A 65 7.005 -0.881 -0.936 1.00 0.19 C ATOM 878 CZ2 TRP A 65 7.410 -3.359 -2.210 1.00 0.17 C ATOM 879 CZ3 TRP A 65 5.946 -1.683 -1.298 1.00 0.23 C ATOM 880 CH2 TRP A 65 6.153 -2.913 -1.932 1.00 0.21 C ATOM 0 H TRP A 65 9.324 2.964 0.243 1.00 0.13 H new ATOM 0 HA TRP A 65 11.137 1.701 -1.593 1.00 0.14 H new ATOM 0 HB2 TRP A 65 10.687 0.483 0.357 1.00 0.17 H new ATOM 0 HB3 TRP A 65 8.972 0.843 0.318 1.00 0.17 H new ATOM 0 HD1 TRP A 65 11.545 -1.494 -1.438 1.00 0.20 H new ATOM 0 HE1 TRP A 65 10.272 -3.539 -2.397 1.00 0.19 H new ATOM 0 HE3 TRP A 65 6.833 0.068 -0.449 1.00 0.19 H new ATOM 0 HZ2 TRP A 65 7.573 -4.308 -2.700 1.00 0.17 H new ATOM 0 HZ3 TRP A 65 4.938 -1.357 -1.089 1.00 0.23 H new ATOM 0 HH2 TRP A 65 5.302 -3.519 -2.206 1.00 0.21 H new ATOM 891 N TRP A 66 7.941 1.775 -2.389 1.00 0.12 N ATOM 892 CA TRP A 66 6.975 1.486 -3.442 1.00 0.13 C ATOM 893 C TRP A 66 7.075 2.492 -4.582 1.00 0.12 C ATOM 894 O TRP A 66 6.756 2.173 -5.723 1.00 0.19 O ATOM 895 CB TRP A 66 5.569 1.501 -2.834 1.00 0.16 C ATOM 896 CG TRP A 66 4.493 0.894 -3.682 1.00 0.19 C ATOM 897 CD1 TRP A 66 3.288 1.451 -3.961 1.00 0.23 C ATOM 898 CD2 TRP A 66 4.501 -0.381 -4.336 1.00 0.24 C ATOM 899 NE1 TRP A 66 2.545 0.613 -4.743 1.00 0.26 N ATOM 900 CE2 TRP A 66 3.267 -0.511 -4.993 1.00 0.27 C ATOM 901 CE3 TRP A 66 5.422 -1.421 -4.437 1.00 0.30 C ATOM 902 CZ2 TRP A 66 2.932 -1.627 -5.735 1.00 0.34 C ATOM 903 CZ3 TRP A 66 5.089 -2.538 -5.175 1.00 0.38 C ATOM 904 CH2 TRP A 66 3.856 -2.634 -5.820 1.00 0.39 C ATOM 0 H TRP A 66 7.519 2.118 -1.526 1.00 0.12 H new ATOM 0 HA TRP A 66 7.190 0.503 -3.862 1.00 0.13 H new ATOM 0 HB2 TRP A 66 5.598 0.972 -1.881 1.00 0.16 H new ATOM 0 HB3 TRP A 66 5.297 2.534 -2.617 1.00 0.16 H new ATOM 0 HD1 TRP A 66 2.962 2.420 -3.614 1.00 0.23 H new ATOM 0 HE1 TRP A 66 1.602 0.800 -5.084 1.00 0.26 H new ATOM 0 HE3 TRP A 66 6.381 -1.354 -3.945 1.00 0.30 H new ATOM 0 HZ2 TRP A 66 1.975 -1.703 -6.230 1.00 0.34 H new ATOM 0 HZ3 TRP A 66 5.795 -3.352 -5.255 1.00 0.38 H new ATOM 0 HH2 TRP A 66 3.626 -3.518 -6.396 1.00 0.39 H new ATOM 915 N ASN A 67 7.557 3.689 -4.282 1.00 0.17 N ATOM 916 CA ASN A 67 7.595 4.760 -5.269 1.00 0.17 C ATOM 917 C ASN A 67 8.931 4.827 -5.974 1.00 0.18 C ATOM 918 O ASN A 67 9.156 5.683 -6.825 1.00 0.22 O ATOM 919 CB ASN A 67 7.304 6.104 -4.630 1.00 0.20 C ATOM 920 CG ASN A 67 5.826 6.317 -4.419 1.00 0.23 C ATOM 921 OD1 ASN A 67 5.132 6.874 -5.268 1.00 0.31 O ATOM 922 ND2 ASN A 67 5.328 5.852 -3.294 1.00 0.38 N ATOM 0 H ASN A 67 7.926 3.944 -3.366 1.00 0.17 H new ATOM 0 HA ASN A 67 6.822 4.533 -6.003 1.00 0.17 H new ATOM 0 HB2 ASN A 67 7.821 6.171 -3.673 1.00 0.20 H new ATOM 0 HB3 ASN A 67 7.699 6.900 -5.262 1.00 0.20 H new ATOM 0 HD21 ASN A 67 4.331 5.947 -3.100 1.00 0.38 H new ATOM 0 HD22 ASN A 67 5.939 5.396 -2.616 1.00 0.38 H new ATOM 929 N SER A 68 9.828 3.941 -5.614 1.00 0.18 N ATOM 930 CA SER A 68 11.091 3.856 -6.319 1.00 0.22 C ATOM 931 C SER A 68 10.975 2.835 -7.434 1.00 0.22 C ATOM 932 O SER A 68 11.789 2.783 -8.358 1.00 0.24 O ATOM 933 CB SER A 68 12.231 3.489 -5.371 1.00 0.25 C ATOM 934 OG SER A 68 12.417 4.487 -4.379 1.00 0.85 O ATOM 0 H SER A 68 9.713 3.276 -4.849 1.00 0.18 H new ATOM 0 HA SER A 68 11.322 4.833 -6.744 1.00 0.22 H new ATOM 0 HB2 SER A 68 12.016 2.533 -4.893 1.00 0.25 H new ATOM 0 HB3 SER A 68 13.153 3.361 -5.939 1.00 0.25 H new ATOM 0 HG SER A 68 12.134 4.139 -3.508 1.00 0.85 H new ATOM 940 N ARG A 69 9.937 2.030 -7.324 1.00 0.20 N ATOM 941 CA ARG A 69 9.708 0.931 -8.227 1.00 0.22 C ATOM 942 C ARG A 69 8.427 1.147 -9.023 1.00 0.24 C ATOM 943 O ARG A 69 8.447 1.340 -10.236 1.00 0.27 O ATOM 944 CB ARG A 69 9.650 -0.372 -7.441 1.00 0.22 C ATOM 945 CG ARG A 69 9.262 -0.215 -5.979 1.00 0.29 C ATOM 946 CD ARG A 69 8.858 -1.549 -5.392 1.00 0.22 C ATOM 947 NE ARG A 69 8.014 -2.287 -6.322 1.00 0.84 N ATOM 948 CZ ARG A 69 7.948 -3.614 -6.378 1.00 0.99 C ATOM 949 NH1 ARG A 69 8.712 -4.359 -5.586 1.00 0.97 N ATOM 950 NH2 ARG A 69 7.125 -4.195 -7.238 1.00 1.70 N ATOM 0 H ARG A 69 9.226 2.125 -6.599 1.00 0.20 H new ATOM 0 HA ARG A 69 10.533 0.875 -8.938 1.00 0.22 H new ATOM 0 HB2 ARG A 69 8.936 -1.040 -7.923 1.00 0.22 H new ATOM 0 HB3 ARG A 69 10.625 -0.856 -7.494 1.00 0.22 H new ATOM 0 HG2 ARG A 69 10.100 0.198 -5.417 1.00 0.29 H new ATOM 0 HG3 ARG A 69 8.438 0.493 -5.889 1.00 0.29 H new ATOM 0 HD2 ARG A 69 9.748 -2.134 -5.159 1.00 0.22 H new ATOM 0 HD3 ARG A 69 8.324 -1.393 -4.455 1.00 0.22 H new ATOM 0 HE ARG A 69 7.437 -1.752 -6.971 1.00 0.84 H new ATOM 0 HH11 ARG A 69 9.354 -3.913 -4.930 1.00 0.97 H new ATOM 0 HH12 ARG A 69 8.657 -5.376 -5.634 1.00 0.97 H new ATOM 0 HH21 ARG A 69 6.545 -3.625 -7.854 1.00 1.70 H new ATOM 0 HH22 ARG A 69 7.071 -5.213 -7.284 1.00 1.70 H new ATOM 964 N THR A 70 7.322 1.133 -8.305 1.00 0.24 N ATOM 965 CA THR A 70 5.994 1.203 -8.898 1.00 0.26 C ATOM 966 C THR A 70 5.458 2.621 -8.938 1.00 0.25 C ATOM 967 O THR A 70 5.166 3.159 -10.006 1.00 0.29 O ATOM 968 CB THR A 70 5.024 0.379 -8.055 1.00 0.27 C ATOM 969 OG1 THR A 70 5.638 -0.866 -7.705 1.00 0.33 O ATOM 970 CG2 THR A 70 3.728 0.133 -8.798 1.00 0.31 C ATOM 0 H THR A 70 7.316 1.072 -7.287 1.00 0.24 H new ATOM 0 HA THR A 70 6.078 0.824 -9.917 1.00 0.26 H new ATOM 0 HB THR A 70 4.788 0.938 -7.149 1.00 0.27 H new ATOM 0 HG1 THR A 70 5.164 -1.262 -6.944 1.00 0.33 H new ATOM 0 HG21 THR A 70 3.057 -0.456 -8.173 1.00 0.31 H new ATOM 0 HG22 THR A 70 3.258 1.087 -9.036 1.00 0.31 H new ATOM 0 HG23 THR A 70 3.935 -0.410 -9.720 1.00 0.31 H new ATOM 978 N LYS A 71 5.323 3.188 -7.743 1.00 0.24 N ATOM 979 CA LYS A 71 4.690 4.484 -7.525 1.00 0.27 C ATOM 980 C LYS A 71 3.183 4.336 -7.588 1.00 0.30 C ATOM 981 O LYS A 71 2.456 5.264 -7.937 1.00 0.52 O ATOM 982 CB LYS A 71 5.184 5.536 -8.496 1.00 0.32 C ATOM 983 CG LYS A 71 6.697 5.654 -8.503 1.00 0.35 C ATOM 984 CD LYS A 71 7.192 6.947 -9.120 1.00 0.46 C ATOM 985 CE LYS A 71 6.656 8.160 -8.373 1.00 0.93 C ATOM 986 NZ LYS A 71 7.262 9.427 -8.855 1.00 1.20 N ATOM 0 H LYS A 71 5.657 2.752 -6.884 1.00 0.24 H new ATOM 0 HA LYS A 71 4.970 4.832 -6.531 1.00 0.27 H new ATOM 0 HB2 LYS A 71 4.837 5.291 -9.500 1.00 0.32 H new ATOM 0 HB3 LYS A 71 4.749 6.500 -8.235 1.00 0.32 H new ATOM 0 HG2 LYS A 71 7.065 5.583 -7.480 1.00 0.35 H new ATOM 0 HG3 LYS A 71 7.118 4.812 -9.052 1.00 0.35 H new ATOM 0 HD2 LYS A 71 8.282 6.963 -9.109 1.00 0.46 H new ATOM 0 HD3 LYS A 71 6.883 6.995 -10.164 1.00 0.46 H new ATOM 0 HE2 LYS A 71 5.574 8.209 -8.491 1.00 0.93 H new ATOM 0 HE3 LYS A 71 6.855 8.046 -7.307 1.00 0.93 H new ATOM 0 HZ1 LYS A 71 6.868 10.226 -8.319 1.00 1.20 H new ATOM 0 HZ2 LYS A 71 8.292 9.393 -8.719 1.00 1.20 H new ATOM 0 HZ3 LYS A 71 7.050 9.551 -9.866 1.00 1.20 H new ATOM 1000 N MET A 72 2.749 3.135 -7.214 1.00 0.31 N ATOM 1001 CA MET A 72 1.343 2.771 -7.052 1.00 0.32 C ATOM 1002 C MET A 72 0.445 3.139 -8.216 1.00 0.39 C ATOM 1003 O MET A 72 0.873 3.475 -9.322 1.00 0.72 O ATOM 1004 CB MET A 72 0.717 3.359 -5.774 1.00 0.35 C ATOM 1005 CG MET A 72 1.534 4.399 -5.051 1.00 0.40 C ATOM 1006 SD MET A 72 0.532 5.441 -3.975 1.00 1.11 S ATOM 1007 CE MET A 72 1.774 6.548 -3.316 1.00 1.20 C ATOM 0 H MET A 72 3.385 2.364 -7.009 1.00 0.31 H new ATOM 0 HA MET A 72 1.389 1.684 -6.991 1.00 0.32 H new ATOM 0 HB2 MET A 72 -0.245 3.800 -6.035 1.00 0.35 H new ATOM 0 HB3 MET A 72 0.516 2.540 -5.083 1.00 0.35 H new ATOM 0 HG2 MET A 72 2.303 3.904 -4.458 1.00 0.40 H new ATOM 0 HG3 MET A 72 2.048 5.025 -5.781 1.00 0.40 H new ATOM 0 HE1 MET A 72 1.301 7.476 -2.996 1.00 1.20 H new ATOM 0 HE2 MET A 72 2.265 6.078 -2.464 1.00 1.20 H new ATOM 0 HE3 MET A 72 2.514 6.765 -4.087 1.00 1.20 H new