USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 396 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 SER OG : rot 37:sc= 0.0419 USER MOD Single : A 5 THR OG1 : rot -82:sc= 0.536 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.0954 X(o=-0.095,f=0) USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.82,f=0) USER MOD Single : A 20 THR OG1 : rot 23:sc= 0.236 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.425 USER MOD Single : A 27 SER OG : rot -114:sc= 1.42 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0.671 K(o=0.67,f=-1.3) USER MOD Single : A 38 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0194) USER MOD Single : A 39 GLN : amide:sc= -0.0255 K(o=-0.026,f=-2.2) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.216 USER MOD Single : A 43 ASN : amide:sc= -0.732 K(o=-0.73,f=-8.7!) USER MOD Single : A 44 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.087) USER MOD Single : A 46 GLN : amide:sc= -0.568 K(o=-0.57,f=-4.6!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.5 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 3 -9.303 6.539 -4.808 1.00 61.44 N ATOM 31 CA SER A 3 -8.901 6.198 -6.182 1.00 40.41 C ATOM 32 C SER A 3 -8.122 4.878 -6.199 1.00 61.22 C ATOM 33 O SER A 3 -7.358 4.601 -5.275 1.00 54.13 O ATOM 34 CB SER A 3 -8.030 7.315 -6.782 1.00 4.53 C ATOM 35 OG SER A 3 -8.726 8.556 -6.821 1.00 21.44 O ATOM 0 HA SER A 3 -9.804 6.089 -6.782 1.00 40.41 H new ATOM 0 HB2 SER A 3 -7.120 7.425 -6.191 1.00 4.53 H new ATOM 0 HB3 SER A 3 -7.724 7.037 -7.790 1.00 4.53 H new ATOM 0 HG SER A 3 -9.290 8.640 -6.024 1.00 21.44 H new ATOM 41 N PRO A 4 -8.306 4.036 -7.239 1.00 72.01 N ATOM 42 CA PRO A 4 -7.563 2.769 -7.358 1.00 11.10 C ATOM 43 C PRO A 4 -6.045 2.999 -7.481 1.00 60.45 C ATOM 44 O PRO A 4 -5.564 3.572 -8.464 1.00 31.45 O ATOM 45 CB PRO A 4 -8.135 2.135 -8.642 1.00 15.31 C ATOM 46 CG PRO A 4 -8.735 3.270 -9.403 1.00 74.15 C ATOM 47 CD PRO A 4 -9.239 4.238 -8.365 1.00 12.23 C ATOM 0 HA PRO A 4 -7.680 2.136 -6.478 1.00 11.10 H new ATOM 0 HB2 PRO A 4 -7.353 1.642 -9.220 1.00 15.31 H new ATOM 0 HB3 PRO A 4 -8.884 1.378 -8.408 1.00 15.31 H new ATOM 0 HG2 PRO A 4 -7.996 3.741 -10.051 1.00 74.15 H new ATOM 0 HG3 PRO A 4 -9.547 2.926 -10.044 1.00 74.15 H new ATOM 0 HD2 PRO A 4 -9.217 5.266 -8.728 1.00 12.23 H new ATOM 0 HD3 PRO A 4 -10.269 4.023 -8.079 1.00 12.23 H new ATOM 55 N THR A 5 -5.294 2.541 -6.482 1.00 65.21 N ATOM 56 CA THR A 5 -3.846 2.787 -6.418 1.00 73.13 C ATOM 57 C THR A 5 -3.053 1.473 -6.357 1.00 41.12 C ATOM 58 O THR A 5 -3.355 0.588 -5.554 1.00 34.41 O ATOM 59 CB THR A 5 -3.478 3.648 -5.182 1.00 73.11 C ATOM 60 OG1 THR A 5 -4.212 4.881 -5.195 1.00 63.42 O ATOM 61 CG2 THR A 5 -1.984 3.957 -5.143 1.00 53.41 C ATOM 0 H THR A 5 -5.661 1.996 -5.702 1.00 65.21 H new ATOM 0 HA THR A 5 -3.580 3.324 -7.329 1.00 73.13 H new ATOM 0 HB THR A 5 -3.740 3.072 -4.294 1.00 73.11 H new ATOM 0 HG1 THR A 5 -3.762 5.523 -5.783 1.00 63.42 H new ATOM 0 HG21 THR A 5 -1.760 4.562 -4.264 1.00 53.41 H new ATOM 0 HG22 THR A 5 -1.421 3.025 -5.095 1.00 53.41 H new ATOM 0 HG23 THR A 5 -1.702 4.505 -6.042 1.00 53.41 H new ATOM 69 N VAL A 6 -2.039 1.350 -7.210 1.00 34.30 N ATOM 70 CA VAL A 6 -1.170 0.170 -7.220 1.00 61.34 C ATOM 71 C VAL A 6 0.137 0.430 -6.445 1.00 21.34 C ATOM 72 O VAL A 6 0.924 1.319 -6.789 1.00 70.42 O ATOM 73 CB VAL A 6 -0.844 -0.286 -8.669 1.00 23.31 C ATOM 74 CG1 VAL A 6 -0.194 0.838 -9.476 1.00 55.22 C ATOM 75 CG2 VAL A 6 0.039 -1.535 -8.662 1.00 73.13 C ATOM 0 H VAL A 6 -1.796 2.054 -7.907 1.00 34.30 H new ATOM 0 HA VAL A 6 -1.717 -0.631 -6.722 1.00 61.34 H new ATOM 0 HB VAL A 6 -1.786 -0.538 -9.156 1.00 23.31 H new ATOM 0 HG11 VAL A 6 0.021 0.485 -10.485 1.00 55.22 H new ATOM 0 HG12 VAL A 6 -0.873 1.689 -9.527 1.00 55.22 H new ATOM 0 HG13 VAL A 6 0.734 1.143 -8.993 1.00 55.22 H new ATOM 0 HG21 VAL A 6 0.253 -1.835 -9.688 1.00 73.13 H new ATOM 0 HG22 VAL A 6 0.973 -1.317 -8.145 1.00 73.13 H new ATOM 0 HG23 VAL A 6 -0.480 -2.344 -8.148 1.00 73.13 H new ATOM 85 N ILE A 7 0.343 -0.338 -5.378 1.00 20.04 N ATOM 86 CA ILE A 7 1.546 -0.224 -4.549 1.00 13.41 C ATOM 87 C ILE A 7 2.610 -1.257 -4.963 1.00 51.13 C ATOM 88 O ILE A 7 2.470 -2.451 -4.692 1.00 23.32 O ATOM 89 CB ILE A 7 1.206 -0.414 -3.046 1.00 40.31 C ATOM 90 CG1 ILE A 7 0.180 0.639 -2.593 1.00 34.33 C ATOM 91 CG2 ILE A 7 2.472 -0.346 -2.189 1.00 5.30 C ATOM 92 CD1 ILE A 7 -0.219 0.528 -1.135 1.00 14.23 C ATOM 0 H ILE A 7 -0.313 -1.053 -5.063 1.00 20.04 H new ATOM 0 HA ILE A 7 1.947 0.778 -4.702 1.00 13.41 H new ATOM 0 HB ILE A 7 0.766 -1.402 -2.914 1.00 40.31 H new ATOM 0 HG12 ILE A 7 0.592 1.632 -2.771 1.00 34.33 H new ATOM 0 HG13 ILE A 7 -0.713 0.549 -3.211 1.00 34.33 H new ATOM 0 HG21 ILE A 7 2.209 -0.482 -1.140 1.00 5.30 H new ATOM 0 HG22 ILE A 7 3.161 -1.133 -2.495 1.00 5.30 H new ATOM 0 HG23 ILE A 7 2.949 0.625 -2.321 1.00 5.30 H new ATOM 0 HD11 ILE A 7 -0.944 1.306 -0.896 1.00 14.23 H new ATOM 0 HD12 ILE A 7 -0.663 -0.451 -0.953 1.00 14.23 H new ATOM 0 HD13 ILE A 7 0.663 0.649 -0.506 1.00 14.23 H new ATOM 104 N THR A 8 3.658 -0.791 -5.638 1.00 65.12 N ATOM 105 CA THR A 8 4.777 -1.660 -6.035 1.00 21.35 C ATOM 106 C THR A 8 5.800 -1.779 -4.902 1.00 71.43 C ATOM 107 O THR A 8 6.353 -0.774 -4.451 1.00 45.43 O ATOM 108 CB THR A 8 5.515 -1.122 -7.288 1.00 34.21 C ATOM 109 OG1 THR A 8 4.590 -0.855 -8.353 1.00 34.31 O ATOM 110 CG2 THR A 8 6.569 -2.117 -7.773 1.00 1.13 C ATOM 0 H THR A 8 3.761 0.183 -5.924 1.00 65.12 H new ATOM 0 HA THR A 8 4.343 -2.633 -6.263 1.00 21.35 H new ATOM 0 HB THR A 8 6.008 -0.193 -7.001 1.00 34.21 H new ATOM 0 HG1 THR A 8 5.078 -0.515 -9.132 1.00 34.31 H new ATOM 0 HG21 THR A 8 7.071 -1.715 -8.653 1.00 1.13 H new ATOM 0 HG22 THR A 8 7.301 -2.286 -6.983 1.00 1.13 H new ATOM 0 HG23 THR A 8 6.088 -3.061 -8.030 1.00 1.13 H new ATOM 118 N LEU A 9 6.054 -3.002 -4.446 1.00 4.34 N ATOM 119 CA LEU A 9 7.043 -3.242 -3.387 1.00 63.22 C ATOM 120 C LEU A 9 8.458 -3.380 -3.974 1.00 71.43 C ATOM 121 O LEU A 9 8.624 -3.530 -5.187 1.00 13.31 O ATOM 122 CB LEU A 9 6.672 -4.500 -2.592 1.00 32.21 C ATOM 123 CG LEU A 9 5.232 -4.531 -2.055 1.00 35.42 C ATOM 124 CD1 LEU A 9 4.965 -5.826 -1.294 1.00 0.43 C ATOM 125 CD2 LEU A 9 4.959 -3.314 -1.173 1.00 60.43 C ATOM 0 H LEU A 9 5.592 -3.844 -4.789 1.00 4.34 H new ATOM 0 HA LEU A 9 7.038 -2.384 -2.715 1.00 63.22 H new ATOM 0 HB2 LEU A 9 6.825 -5.371 -3.229 1.00 32.21 H new ATOM 0 HB3 LEU A 9 7.359 -4.595 -1.751 1.00 32.21 H new ATOM 0 HG LEU A 9 4.550 -4.494 -2.905 1.00 35.42 H new ATOM 0 HD11 LEU A 9 3.940 -5.825 -0.923 1.00 0.43 H new ATOM 0 HD12 LEU A 9 5.109 -6.676 -1.961 1.00 0.43 H new ATOM 0 HD13 LEU A 9 5.655 -5.903 -0.453 1.00 0.43 H new ATOM 0 HD21 LEU A 9 3.934 -3.355 -0.803 1.00 60.43 H new ATOM 0 HD22 LEU A 9 5.650 -3.314 -0.330 1.00 60.43 H new ATOM 0 HD23 LEU A 9 5.098 -2.404 -1.756 1.00 60.43 H new ATOM 137 N ASN A 10 9.475 -3.340 -3.110 1.00 4.02 N ATOM 138 CA ASN A 10 10.882 -3.386 -3.548 1.00 45.51 C ATOM 139 C ASN A 10 11.187 -4.611 -4.432 1.00 24.03 C ATOM 140 O ASN A 10 11.934 -4.510 -5.407 1.00 23.34 O ATOM 141 CB ASN A 10 11.814 -3.377 -2.330 1.00 30.11 C ATOM 142 CG ASN A 10 13.283 -3.385 -2.723 1.00 11.20 C ATOM 143 OD1 ASN A 10 13.887 -2.340 -2.936 1.00 3.44 O ATOM 144 ND2 ASN A 10 13.867 -4.562 -2.828 1.00 33.14 N ATOM 0 H ASN A 10 9.355 -3.276 -2.099 1.00 4.02 H new ATOM 0 HA ASN A 10 11.056 -2.498 -4.155 1.00 45.51 H new ATOM 0 HB2 ASN A 10 11.608 -2.494 -1.725 1.00 30.11 H new ATOM 0 HB3 ASN A 10 11.603 -4.247 -1.708 1.00 30.11 H new ATOM 0 HD21 ASN A 10 14.850 -4.622 -3.093 1.00 33.14 H new ATOM 0 HD22 ASN A 10 13.336 -5.413 -2.644 1.00 33.14 H new ATOM 151 N ASP A 11 10.611 -5.763 -4.093 1.00 34.20 N ATOM 152 CA ASP A 11 10.846 -7.001 -4.851 1.00 30.21 C ATOM 153 C ASP A 11 10.164 -6.959 -6.232 1.00 71.44 C ATOM 154 O ASP A 11 10.577 -7.659 -7.160 1.00 50.55 O ATOM 155 CB ASP A 11 10.326 -8.204 -4.060 1.00 15.21 C ATOM 156 CG ASP A 11 8.807 -8.229 -3.974 1.00 41.15 C ATOM 157 OD1 ASP A 11 8.222 -7.246 -3.477 1.00 33.12 O ATOM 158 OD2 ASP A 11 8.195 -9.237 -4.392 1.00 65.51 O ATOM 0 H ASP A 11 9.978 -5.870 -3.300 1.00 34.20 H new ATOM 0 HA ASP A 11 11.921 -7.096 -5.006 1.00 30.21 H new ATOM 0 HB2 ASP A 11 10.676 -9.123 -4.530 1.00 15.21 H new ATOM 0 HB3 ASP A 11 10.744 -8.182 -3.054 1.00 15.21 H new ATOM 163 N GLY A 12 9.118 -6.144 -6.349 1.00 73.43 N ATOM 164 CA GLY A 12 8.353 -6.053 -7.591 1.00 40.10 C ATOM 165 C GLY A 12 6.890 -6.465 -7.431 1.00 31.22 C ATOM 166 O GLY A 12 6.103 -6.359 -8.374 1.00 65.54 O ATOM 0 H GLY A 12 8.781 -5.538 -5.601 1.00 73.43 H new ATOM 0 HA2 GLY A 12 8.396 -5.029 -7.962 1.00 40.10 H new ATOM 0 HA3 GLY A 12 8.821 -6.686 -8.345 1.00 40.10 H new ATOM 170 N ARG A 13 6.521 -6.939 -6.239 1.00 35.44 N ATOM 171 CA ARG A 13 5.137 -7.343 -5.960 1.00 2.41 C ATOM 172 C ARG A 13 4.195 -6.133 -5.948 1.00 34.54 C ATOM 173 O ARG A 13 4.422 -5.168 -5.222 1.00 61.14 O ATOM 174 CB ARG A 13 5.056 -8.076 -4.615 1.00 64.41 C ATOM 175 CG ARG A 13 3.653 -8.566 -4.271 1.00 14.34 C ATOM 176 CD ARG A 13 3.618 -9.322 -2.949 1.00 54.33 C ATOM 177 NE ARG A 13 2.271 -9.789 -2.623 1.00 14.33 N ATOM 178 CZ ARG A 13 2.015 -10.850 -1.905 1.00 44.02 C ATOM 179 NH1 ARG A 13 2.977 -11.582 -1.438 1.00 14.02 N ATOM 180 NH2 ARG A 13 0.790 -11.180 -1.644 1.00 4.54 N ATOM 0 H ARG A 13 7.159 -7.053 -5.451 1.00 35.44 H new ATOM 0 HA ARG A 13 4.821 -8.016 -6.757 1.00 2.41 H new ATOM 0 HB2 ARG A 13 5.735 -8.928 -4.634 1.00 64.41 H new ATOM 0 HB3 ARG A 13 5.403 -7.409 -3.826 1.00 64.41 H new ATOM 0 HG2 ARG A 13 2.975 -7.714 -4.219 1.00 14.34 H new ATOM 0 HG3 ARG A 13 3.290 -9.214 -5.069 1.00 14.34 H new ATOM 0 HD2 ARG A 13 4.295 -10.175 -3.000 1.00 54.33 H new ATOM 0 HD3 ARG A 13 3.981 -8.674 -2.151 1.00 54.33 H new ATOM 0 HE ARG A 13 1.480 -9.252 -2.979 1.00 14.33 H new ATOM 0 HH11 ARG A 13 3.947 -11.332 -1.630 1.00 14.02 H new ATOM 0 HH12 ARG A 13 2.764 -12.408 -0.879 1.00 14.02 H new ATOM 0 HH21 ARG A 13 0.022 -10.611 -1.999 1.00 4.54 H new ATOM 0 HH22 ARG A 13 0.594 -12.009 -1.083 1.00 4.54 H new ATOM 194 N GLU A 14 3.134 -6.192 -6.745 1.00 63.53 N ATOM 195 CA GLU A 14 2.175 -5.084 -6.839 1.00 61.11 C ATOM 196 C GLU A 14 0.889 -5.391 -6.055 1.00 25.43 C ATOM 197 O GLU A 14 0.284 -6.453 -6.216 1.00 61.21 O ATOM 198 CB GLU A 14 1.851 -4.809 -8.317 1.00 4.53 C ATOM 199 CG GLU A 14 3.054 -4.332 -9.126 1.00 71.20 C ATOM 200 CD GLU A 14 2.776 -4.248 -10.620 1.00 72.24 C ATOM 201 OE1 GLU A 14 1.901 -3.452 -11.026 1.00 63.52 O ATOM 202 OE2 GLU A 14 3.429 -4.979 -11.397 1.00 55.13 O ATOM 0 H GLU A 14 2.911 -6.992 -7.337 1.00 63.53 H new ATOM 0 HA GLU A 14 2.626 -4.196 -6.396 1.00 61.11 H new ATOM 0 HB2 GLU A 14 1.457 -5.719 -8.770 1.00 4.53 H new ATOM 0 HB3 GLU A 14 1.064 -4.057 -8.374 1.00 4.53 H new ATOM 0 HG2 GLU A 14 3.361 -3.351 -8.764 1.00 71.20 H new ATOM 0 HG3 GLU A 14 3.890 -5.010 -8.956 1.00 71.20 H new ATOM 209 N ILE A 15 0.478 -4.458 -5.201 1.00 21.00 N ATOM 210 CA ILE A 15 -0.756 -4.603 -4.418 1.00 4.34 C ATOM 211 C ILE A 15 -1.723 -3.442 -4.709 1.00 73.13 C ATOM 212 O ILE A 15 -1.436 -2.290 -4.388 1.00 71.30 O ATOM 213 CB ILE A 15 -0.461 -4.651 -2.894 1.00 14.44 C ATOM 214 CG1 ILE A 15 0.562 -5.757 -2.577 1.00 53.03 C ATOM 215 CG2 ILE A 15 -1.751 -4.874 -2.105 1.00 42.40 C ATOM 216 CD1 ILE A 15 0.958 -5.835 -1.114 1.00 13.15 C ATOM 0 H ILE A 15 0.981 -3.587 -5.030 1.00 21.00 H new ATOM 0 HA ILE A 15 -1.216 -5.545 -4.715 1.00 4.34 H new ATOM 0 HB ILE A 15 -0.036 -3.693 -2.596 1.00 14.44 H new ATOM 0 HG12 ILE A 15 0.148 -6.718 -2.882 1.00 53.03 H new ATOM 0 HG13 ILE A 15 1.457 -5.591 -3.176 1.00 53.03 H new ATOM 0 HG21 ILE A 15 -1.525 -4.905 -1.039 1.00 42.40 H new ATOM 0 HG22 ILE A 15 -2.446 -4.058 -2.305 1.00 42.40 H new ATOM 0 HG23 ILE A 15 -2.204 -5.818 -2.407 1.00 42.40 H new ATOM 0 HD11 ILE A 15 1.681 -6.639 -0.975 1.00 13.15 H new ATOM 0 HD12 ILE A 15 1.404 -4.889 -0.807 1.00 13.15 H new ATOM 0 HD13 ILE A 15 0.074 -6.033 -0.508 1.00 13.15 H new ATOM 228 N GLN A 16 -2.861 -3.747 -5.326 1.00 2.22 N ATOM 229 CA GLN A 16 -3.824 -2.714 -5.730 1.00 31.32 C ATOM 230 C GLN A 16 -4.935 -2.509 -4.682 1.00 3.34 C ATOM 231 O GLN A 16 -5.582 -3.465 -4.240 1.00 0.01 O ATOM 232 CB GLN A 16 -4.431 -3.085 -7.092 1.00 22.45 C ATOM 233 CG GLN A 16 -3.402 -3.137 -8.219 1.00 44.04 C ATOM 234 CD GLN A 16 -3.986 -3.567 -9.557 1.00 23.34 C ATOM 235 OE1 GLN A 16 -4.972 -4.441 -9.533 1.00 33.24 O flip ATOM 236 NE2 GLN A 16 -3.538 -3.128 -10.612 1.00 15.11 N flip ATOM 0 H GLN A 16 -3.143 -4.699 -5.559 1.00 2.22 H new ATOM 0 HA GLN A 16 -3.288 -1.768 -5.810 1.00 31.32 H new ATOM 0 HB2 GLN A 16 -4.920 -4.056 -7.011 1.00 22.45 H new ATOM 0 HB3 GLN A 16 -5.203 -2.359 -7.348 1.00 22.45 H new ATOM 0 HG2 GLN A 16 -2.947 -2.153 -8.330 1.00 44.04 H new ATOM 0 HG3 GLN A 16 -2.605 -3.827 -7.941 1.00 44.04 H new ATOM 0 HE21 GLN A 16 -2.774 -2.452 -10.600 1.00 15.11 H new ATOM 0 HE22 GLN A 16 -3.930 -3.439 -11.501 1.00 15.11 H new ATOM 245 N ALA A 17 -5.152 -1.251 -4.296 1.00 33.45 N ATOM 246 CA ALA A 17 -6.173 -0.896 -3.301 1.00 74.12 C ATOM 247 C ALA A 17 -7.273 -0.003 -3.905 1.00 25.13 C ATOM 248 O ALA A 17 -7.083 0.604 -4.963 1.00 73.30 O ATOM 249 CB ALA A 17 -5.519 -0.200 -2.112 1.00 34.54 C ATOM 0 H ALA A 17 -4.631 -0.453 -4.659 1.00 33.45 H new ATOM 0 HA ALA A 17 -6.648 -1.818 -2.965 1.00 74.12 H new ATOM 0 HB1 ALA A 17 -6.282 0.060 -1.378 1.00 34.54 H new ATOM 0 HB2 ALA A 17 -4.789 -0.869 -1.655 1.00 34.54 H new ATOM 0 HB3 ALA A 17 -5.018 0.706 -2.452 1.00 34.54 H new ATOM 255 N VAL A 18 -8.421 0.070 -3.226 1.00 60.55 N ATOM 256 CA VAL A 18 -9.542 0.904 -3.678 1.00 31.35 C ATOM 257 C VAL A 18 -9.364 2.370 -3.250 1.00 43.04 C ATOM 258 O VAL A 18 -9.924 3.282 -3.866 1.00 10.11 O ATOM 259 CB VAL A 18 -10.901 0.381 -3.134 1.00 60.34 C ATOM 260 CG1 VAL A 18 -11.162 -1.049 -3.606 1.00 32.50 C ATOM 261 CG2 VAL A 18 -10.954 0.471 -1.607 1.00 13.45 C ATOM 0 H VAL A 18 -8.600 -0.438 -2.360 1.00 60.55 H new ATOM 0 HA VAL A 18 -9.548 0.847 -4.766 1.00 31.35 H new ATOM 0 HB VAL A 18 -11.690 1.018 -3.534 1.00 60.34 H new ATOM 0 HG11 VAL A 18 -12.119 -1.393 -3.213 1.00 32.50 H new ATOM 0 HG12 VAL A 18 -11.188 -1.074 -4.695 1.00 32.50 H new ATOM 0 HG13 VAL A 18 -10.366 -1.702 -3.247 1.00 32.50 H new ATOM 0 HG21 VAL A 18 -11.916 0.099 -1.254 1.00 13.45 H new ATOM 0 HG22 VAL A 18 -10.152 -0.131 -1.179 1.00 13.45 H new ATOM 0 HG23 VAL A 18 -10.832 1.510 -1.299 1.00 13.45 H new ATOM 271 N ASP A 19 -8.595 2.581 -2.182 1.00 13.11 N ATOM 272 CA ASP A 19 -8.307 3.925 -1.668 1.00 11.33 C ATOM 273 C ASP A 19 -6.793 4.195 -1.627 1.00 15.30 C ATOM 274 O ASP A 19 -5.981 3.272 -1.725 1.00 35.55 O ATOM 275 CB ASP A 19 -8.921 4.099 -0.269 1.00 15.40 C ATOM 276 CG ASP A 19 -8.399 3.087 0.742 1.00 42.43 C ATOM 277 OD1 ASP A 19 -8.693 1.885 0.590 1.00 41.03 O ATOM 278 OD2 ASP A 19 -7.729 3.490 1.716 1.00 32.40 O ATOM 0 H ASP A 19 -8.155 1.831 -1.649 1.00 13.11 H new ATOM 0 HA ASP A 19 -8.756 4.650 -2.346 1.00 11.33 H new ATOM 0 HB2 ASP A 19 -8.710 5.106 0.091 1.00 15.40 H new ATOM 0 HB3 ASP A 19 -10.005 4.007 -0.340 1.00 15.40 H new ATOM 283 N THR A 20 -6.423 5.464 -1.468 1.00 61.23 N ATOM 284 CA THR A 20 -5.008 5.856 -1.431 1.00 25.42 C ATOM 285 C THR A 20 -4.393 5.577 -0.053 1.00 1.44 C ATOM 286 O THR A 20 -4.928 6.016 0.970 1.00 43.14 O ATOM 287 CB THR A 20 -4.819 7.356 -1.773 1.00 24.42 C ATOM 288 OG1 THR A 20 -5.483 8.184 -0.800 1.00 71.00 O ATOM 289 CG2 THR A 20 -5.361 7.672 -3.164 1.00 61.41 C ATOM 0 H THR A 20 -7.078 6.239 -1.363 1.00 61.23 H new ATOM 0 HA THR A 20 -4.498 5.256 -2.185 1.00 25.42 H new ATOM 0 HB THR A 20 -3.750 7.567 -1.756 1.00 24.42 H new ATOM 0 HG1 THR A 20 -5.586 7.686 0.038 1.00 71.00 H new ATOM 0 HG21 THR A 20 -5.216 8.731 -3.379 1.00 61.41 H new ATOM 0 HG22 THR A 20 -4.830 7.075 -3.906 1.00 61.41 H new ATOM 0 HG23 THR A 20 -6.425 7.436 -3.202 1.00 61.41 H new ATOM 297 N PRO A 21 -3.250 4.857 -0.008 1.00 54.44 N ATOM 298 CA PRO A 21 -2.620 4.412 1.253 1.00 5.41 C ATOM 299 C PRO A 21 -2.414 5.546 2.278 1.00 63.24 C ATOM 300 O PRO A 21 -1.767 6.558 1.994 1.00 61.21 O ATOM 301 CB PRO A 21 -1.264 3.824 0.801 1.00 24.12 C ATOM 302 CG PRO A 21 -1.085 4.279 -0.613 1.00 34.23 C ATOM 303 CD PRO A 21 -2.472 4.417 -1.176 1.00 51.55 C ATOM 0 HA PRO A 21 -3.256 3.698 1.776 1.00 5.41 H new ATOM 0 HB2 PRO A 21 -0.451 4.180 1.434 1.00 24.12 H new ATOM 0 HB3 PRO A 21 -1.266 2.736 0.866 1.00 24.12 H new ATOM 0 HG2 PRO A 21 -0.550 5.228 -0.654 1.00 34.23 H new ATOM 0 HG3 PRO A 21 -0.500 3.558 -1.185 1.00 34.23 H new ATOM 0 HD2 PRO A 21 -2.510 5.145 -1.986 1.00 51.55 H new ATOM 0 HD3 PRO A 21 -2.842 3.474 -1.578 1.00 51.55 H new ATOM 311 N LYS A 22 -2.980 5.358 3.468 1.00 44.12 N ATOM 312 CA LYS A 22 -2.815 6.293 4.584 1.00 22.53 C ATOM 313 C LYS A 22 -1.544 5.955 5.379 1.00 44.20 C ATOM 314 O LYS A 22 -1.345 4.806 5.770 1.00 23.53 O ATOM 315 CB LYS A 22 -4.047 6.205 5.500 1.00 34.51 C ATOM 316 CG LYS A 22 -3.988 7.105 6.733 1.00 72.04 C ATOM 317 CD LYS A 22 -5.147 6.824 7.691 1.00 64.03 C ATOM 318 CE LYS A 22 -6.504 7.071 7.040 1.00 71.30 C ATOM 319 NZ LYS A 22 -7.628 6.671 7.930 1.00 74.41 N ATOM 0 H LYS A 22 -3.567 4.553 3.688 1.00 44.12 H new ATOM 0 HA LYS A 22 -2.719 7.307 4.195 1.00 22.53 H new ATOM 0 HB2 LYS A 22 -4.934 6.463 4.920 1.00 34.51 H new ATOM 0 HB3 LYS A 22 -4.168 5.172 5.826 1.00 34.51 H new ATOM 0 HG2 LYS A 22 -3.041 6.952 7.251 1.00 72.04 H new ATOM 0 HG3 LYS A 22 -4.016 8.150 6.423 1.00 72.04 H new ATOM 0 HD2 LYS A 22 -5.092 5.790 8.032 1.00 64.03 H new ATOM 0 HD3 LYS A 22 -5.049 7.456 8.573 1.00 64.03 H new ATOM 0 HE2 LYS A 22 -6.599 8.127 6.788 1.00 71.30 H new ATOM 0 HE3 LYS A 22 -6.565 6.514 6.105 1.00 71.30 H new ATOM 0 HZ1 LYS A 22 -8.533 6.855 7.451 1.00 74.41 H new ATOM 0 HZ2 LYS A 22 -7.553 5.657 8.150 1.00 74.41 H new ATOM 0 HZ3 LYS A 22 -7.585 7.221 8.812 1.00 74.41 H new ATOM 333 N TYR A 23 -0.690 6.943 5.626 1.00 52.14 N ATOM 334 CA TYR A 23 0.583 6.692 6.312 1.00 22.31 C ATOM 335 C TYR A 23 0.419 6.634 7.840 1.00 30.23 C ATOM 336 O TYR A 23 -0.243 7.477 8.451 1.00 33.23 O ATOM 337 CB TYR A 23 1.624 7.760 5.946 1.00 42.04 C ATOM 338 CG TYR A 23 2.965 7.549 6.632 1.00 61.14 C ATOM 339 CD1 TYR A 23 3.773 6.465 6.300 1.00 32.25 C ATOM 340 CD2 TYR A 23 3.414 8.419 7.623 1.00 60.20 C ATOM 341 CE1 TYR A 23 4.986 6.258 6.928 1.00 13.04 C ATOM 342 CE2 TYR A 23 4.628 8.219 8.252 1.00 72.41 C ATOM 343 CZ TYR A 23 5.408 7.136 7.904 1.00 34.32 C ATOM 344 OH TYR A 23 6.613 6.927 8.534 1.00 62.00 O ATOM 0 H TYR A 23 -0.849 7.917 5.367 1.00 52.14 H new ATOM 0 HA TYR A 23 0.932 5.716 5.973 1.00 22.31 H new ATOM 0 HB2 TYR A 23 1.772 7.759 4.866 1.00 42.04 H new ATOM 0 HB3 TYR A 23 1.237 8.743 6.214 1.00 42.04 H new ATOM 0 HD1 TYR A 23 3.446 5.773 5.538 1.00 32.25 H new ATOM 0 HD2 TYR A 23 2.803 9.264 7.904 1.00 60.20 H new ATOM 0 HE1 TYR A 23 5.601 5.413 6.656 1.00 13.04 H new ATOM 0 HE2 TYR A 23 4.965 8.908 9.013 1.00 72.41 H new ATOM 0 HH TYR A 23 6.764 7.635 9.194 1.00 62.00 H new ATOM 354 N ASP A 24 1.034 5.622 8.443 1.00 3.24 N ATOM 355 CA ASP A 24 1.069 5.464 9.894 1.00 60.45 C ATOM 356 C ASP A 24 2.399 5.987 10.463 1.00 12.52 C ATOM 357 O ASP A 24 3.445 5.358 10.309 1.00 24.12 O ATOM 358 CB ASP A 24 0.864 3.986 10.255 1.00 62.54 C ATOM 359 CG ASP A 24 1.135 3.700 11.719 1.00 42.54 C ATOM 360 OD1 ASP A 24 0.480 4.318 12.579 1.00 2.54 O ATOM 361 OD2 ASP A 24 2.008 2.857 12.013 1.00 64.32 O ATOM 0 H ASP A 24 1.525 4.885 7.937 1.00 3.24 H new ATOM 0 HA ASP A 24 0.264 6.050 10.337 1.00 60.45 H new ATOM 0 HB2 ASP A 24 -0.159 3.696 10.015 1.00 62.54 H new ATOM 0 HB3 ASP A 24 1.522 3.371 9.641 1.00 62.54 H new ATOM 366 N GLU A 25 2.356 7.148 11.114 1.00 42.00 N ATOM 367 CA GLU A 25 3.567 7.771 11.662 1.00 64.54 C ATOM 368 C GLU A 25 4.047 7.064 12.941 1.00 21.41 C ATOM 369 O GLU A 25 5.210 7.178 13.329 1.00 64.35 O ATOM 370 CB GLU A 25 3.315 9.260 11.944 1.00 35.23 C ATOM 371 CG GLU A 25 4.553 10.019 12.418 1.00 74.41 C ATOM 372 CD GLU A 25 4.270 11.480 12.730 1.00 71.45 C ATOM 373 OE1 GLU A 25 4.384 12.322 11.818 1.00 60.12 O ATOM 374 OE2 GLU A 25 3.937 11.794 13.895 1.00 63.35 O ATOM 0 H GLU A 25 1.500 7.678 11.276 1.00 42.00 H new ATOM 0 HA GLU A 25 4.355 7.672 10.915 1.00 64.54 H new ATOM 0 HB2 GLU A 25 2.936 9.732 11.037 1.00 35.23 H new ATOM 0 HB3 GLU A 25 2.535 9.349 12.700 1.00 35.23 H new ATOM 0 HG2 GLU A 25 4.951 9.533 13.309 1.00 74.41 H new ATOM 0 HG3 GLU A 25 5.325 9.960 11.651 1.00 74.41 H new ATOM 381 N GLU A 26 3.152 6.324 13.587 1.00 71.23 N ATOM 382 CA GLU A 26 3.478 5.653 14.846 1.00 64.22 C ATOM 383 C GLU A 26 4.477 4.501 14.646 1.00 4.42 C ATOM 384 O GLU A 26 5.537 4.472 15.279 1.00 71.24 O ATOM 385 CB GLU A 26 2.198 5.133 15.515 1.00 73.34 C ATOM 386 CG GLU A 26 1.201 6.232 15.876 1.00 21.32 C ATOM 387 CD GLU A 26 1.791 7.280 16.809 1.00 34.32 C ATOM 388 OE1 GLU A 26 1.898 7.007 18.025 1.00 71.14 O ATOM 389 OE2 GLU A 26 2.152 8.380 16.334 1.00 24.41 O ATOM 0 H GLU A 26 2.197 6.172 13.263 1.00 71.23 H new ATOM 0 HA GLU A 26 3.954 6.389 15.494 1.00 64.22 H new ATOM 0 HB2 GLU A 26 1.713 4.421 14.847 1.00 73.34 H new ATOM 0 HB3 GLU A 26 2.468 4.588 16.420 1.00 73.34 H new ATOM 0 HG2 GLU A 26 0.856 6.718 14.963 1.00 21.32 H new ATOM 0 HG3 GLU A 26 0.327 5.783 16.348 1.00 21.32 H new ATOM 396 N SER A 27 4.148 3.563 13.758 1.00 53.20 N ATOM 397 CA SER A 27 4.994 2.379 13.537 1.00 2.14 C ATOM 398 C SER A 27 5.585 2.327 12.117 1.00 2.22 C ATOM 399 O SER A 27 6.400 1.453 11.814 1.00 31.53 O ATOM 400 CB SER A 27 4.196 1.099 13.813 1.00 71.20 C ATOM 401 OG SER A 27 5.014 -0.059 13.702 1.00 31.22 O ATOM 0 H SER A 27 3.308 3.595 13.181 1.00 53.20 H new ATOM 0 HA SER A 27 5.829 2.454 14.233 1.00 2.14 H new ATOM 0 HB2 SER A 27 3.764 1.146 14.813 1.00 71.20 H new ATOM 0 HB3 SER A 27 3.366 1.028 13.110 1.00 71.20 H new ATOM 0 HG SER A 27 4.715 -0.599 12.941 1.00 31.22 H new ATOM 407 N GLY A 28 5.172 3.243 11.241 1.00 13.44 N ATOM 408 CA GLY A 28 5.768 3.309 9.907 1.00 52.34 C ATOM 409 C GLY A 28 5.020 2.503 8.842 1.00 63.33 C ATOM 410 O GLY A 28 5.542 2.279 7.751 1.00 12.40 O ATOM 0 H GLY A 28 4.445 3.934 11.424 1.00 13.44 H new ATOM 0 HA2 GLY A 28 5.812 4.352 9.593 1.00 52.34 H new ATOM 0 HA3 GLY A 28 6.796 2.950 9.963 1.00 52.34 H new ATOM 414 N PHE A 29 3.805 2.056 9.153 1.00 55.45 N ATOM 415 CA PHE A 29 3.025 1.230 8.217 1.00 31.35 C ATOM 416 C PHE A 29 2.136 2.079 7.290 1.00 51.23 C ATOM 417 O PHE A 29 2.027 3.292 7.445 1.00 72.44 O ATOM 418 CB PHE A 29 2.136 0.236 8.980 1.00 41.55 C ATOM 419 CG PHE A 29 2.886 -0.780 9.804 1.00 10.31 C ATOM 420 CD1 PHE A 29 3.796 -1.641 9.210 1.00 3.02 C ATOM 421 CD2 PHE A 29 2.669 -0.885 11.172 1.00 71.23 C ATOM 422 CE1 PHE A 29 4.470 -2.587 9.957 1.00 24.12 C ATOM 423 CE2 PHE A 29 3.341 -1.830 11.922 1.00 63.50 C ATOM 424 CZ PHE A 29 4.246 -2.678 11.316 1.00 63.44 C ATOM 0 H PHE A 29 3.337 2.247 10.039 1.00 55.45 H new ATOM 0 HA PHE A 29 3.748 0.692 7.604 1.00 31.35 H new ATOM 0 HB2 PHE A 29 1.470 0.796 9.637 1.00 41.55 H new ATOM 0 HB3 PHE A 29 1.507 -0.291 8.263 1.00 41.55 H new ATOM 0 HD1 PHE A 29 3.980 -1.571 8.148 1.00 3.02 H new ATOM 0 HD2 PHE A 29 1.967 -0.221 11.654 1.00 71.23 H new ATOM 0 HE1 PHE A 29 5.171 -3.255 9.479 1.00 24.12 H new ATOM 0 HE2 PHE A 29 3.158 -1.906 12.984 1.00 63.50 H new ATOM 0 HZ PHE A 29 4.778 -3.411 11.904 1.00 63.44 H new ATOM 434 N TYR A 30 1.527 1.424 6.304 1.00 62.43 N ATOM 435 CA TYR A 30 0.514 2.054 5.443 1.00 43.01 C ATOM 436 C TYR A 30 -0.834 1.325 5.555 1.00 32.03 C ATOM 437 O TYR A 30 -0.890 0.101 5.466 1.00 42.44 O ATOM 438 CB TYR A 30 0.967 2.048 3.974 1.00 41.23 C ATOM 439 CG TYR A 30 2.025 3.085 3.641 1.00 72.43 C ATOM 440 CD1 TYR A 30 1.663 4.382 3.284 1.00 24.11 C ATOM 441 CD2 TYR A 30 3.379 2.768 3.669 1.00 43.34 C ATOM 442 CE1 TYR A 30 2.618 5.329 2.970 1.00 73.32 C ATOM 443 CE2 TYR A 30 4.335 3.711 3.354 1.00 42.32 C ATOM 444 CZ TYR A 30 3.952 4.987 3.005 1.00 33.21 C ATOM 445 OH TYR A 30 4.907 5.924 2.691 1.00 21.24 O ATOM 0 H TYR A 30 1.716 0.448 6.076 1.00 62.43 H new ATOM 0 HA TYR A 30 0.394 3.083 5.781 1.00 43.01 H new ATOM 0 HB2 TYR A 30 1.355 1.059 3.730 1.00 41.23 H new ATOM 0 HB3 TYR A 30 0.098 2.215 3.338 1.00 41.23 H new ATOM 0 HD1 TYR A 30 0.618 4.652 3.252 1.00 24.11 H new ATOM 0 HD2 TYR A 30 3.686 1.769 3.941 1.00 43.34 H new ATOM 0 HE1 TYR A 30 2.321 6.331 2.699 1.00 73.32 H new ATOM 0 HE2 TYR A 30 5.382 3.449 3.381 1.00 42.32 H new ATOM 0 HH TYR A 30 5.797 5.521 2.766 1.00 21.24 H new ATOM 455 N GLU A 31 -1.915 2.084 5.739 1.00 31.20 N ATOM 456 CA GLU A 31 -3.271 1.520 5.776 1.00 10.13 C ATOM 457 C GLU A 31 -3.976 1.708 4.426 1.00 64.14 C ATOM 458 O GLU A 31 -4.166 2.834 3.966 1.00 1.15 O ATOM 459 CB GLU A 31 -4.114 2.189 6.871 1.00 33.14 C ATOM 460 CG GLU A 31 -3.570 2.012 8.283 1.00 21.43 C ATOM 461 CD GLU A 31 -4.553 2.493 9.342 1.00 4.33 C ATOM 462 OE1 GLU A 31 -4.611 3.712 9.605 1.00 53.02 O ATOM 463 OE2 GLU A 31 -5.293 1.654 9.895 1.00 71.11 O ATOM 0 H GLU A 31 -1.880 3.096 5.866 1.00 31.20 H new ATOM 0 HA GLU A 31 -3.174 0.456 5.992 1.00 10.13 H new ATOM 0 HB2 GLU A 31 -4.188 3.255 6.655 1.00 33.14 H new ATOM 0 HB3 GLU A 31 -5.125 1.785 6.831 1.00 33.14 H new ATOM 0 HG2 GLU A 31 -3.341 0.960 8.453 1.00 21.43 H new ATOM 0 HG3 GLU A 31 -2.634 2.562 8.382 1.00 21.43 H new ATOM 470 N PHE A 32 -4.361 0.602 3.802 1.00 65.14 N ATOM 471 CA PHE A 32 -5.062 0.638 2.514 1.00 12.34 C ATOM 472 C PHE A 32 -5.982 -0.580 2.356 1.00 71.04 C ATOM 473 O PHE A 32 -5.625 -1.694 2.753 1.00 44.55 O ATOM 474 CB PHE A 32 -4.049 0.686 1.360 1.00 43.30 C ATOM 475 CG PHE A 32 -3.055 -0.452 1.374 1.00 65.32 C ATOM 476 CD1 PHE A 32 -1.951 -0.418 2.216 1.00 1.53 C ATOM 477 CD2 PHE A 32 -3.227 -1.554 0.549 1.00 2.04 C ATOM 478 CE1 PHE A 32 -1.044 -1.463 2.235 1.00 62.25 C ATOM 479 CE2 PHE A 32 -2.323 -2.599 0.566 1.00 53.51 C ATOM 480 CZ PHE A 32 -1.231 -2.553 1.407 1.00 72.12 C ATOM 0 H PHE A 32 -4.201 -0.338 4.165 1.00 65.14 H new ATOM 0 HA PHE A 32 -5.677 1.538 2.487 1.00 12.34 H new ATOM 0 HB2 PHE A 32 -4.589 0.672 0.414 1.00 43.30 H new ATOM 0 HB3 PHE A 32 -3.507 1.630 1.404 1.00 43.30 H new ATOM 0 HD1 PHE A 32 -1.799 0.433 2.863 1.00 1.53 H new ATOM 0 HD2 PHE A 32 -4.078 -1.596 -0.115 1.00 2.04 H new ATOM 0 HE1 PHE A 32 -0.191 -1.427 2.896 1.00 62.25 H new ATOM 0 HE2 PHE A 32 -2.472 -3.452 -0.080 1.00 53.51 H new ATOM 0 HZ PHE A 32 -0.523 -3.368 1.418 1.00 72.12 H new ATOM 490 N LYS A 33 -7.168 -0.369 1.788 1.00 71.14 N ATOM 491 CA LYS A 33 -8.110 -1.465 1.556 1.00 43.25 C ATOM 492 C LYS A 33 -7.931 -2.044 0.147 1.00 64.43 C ATOM 493 O LYS A 33 -8.275 -1.405 -0.847 1.00 25.44 O ATOM 494 CB LYS A 33 -9.553 -0.981 1.751 1.00 60.33 C ATOM 495 CG LYS A 33 -10.602 -2.080 1.585 1.00 12.11 C ATOM 496 CD LYS A 33 -12.027 -1.539 1.692 1.00 11.11 C ATOM 497 CE LYS A 33 -12.308 -0.925 3.059 1.00 1.42 C ATOM 498 NZ LYS A 33 -13.698 -0.406 3.156 1.00 14.12 N ATOM 0 H LYS A 33 -7.499 0.546 1.481 1.00 71.14 H new ATOM 0 HA LYS A 33 -7.904 -2.252 2.281 1.00 43.25 H new ATOM 0 HB2 LYS A 33 -9.649 -0.548 2.747 1.00 60.33 H new ATOM 0 HB3 LYS A 33 -9.759 -0.185 1.036 1.00 60.33 H new ATOM 0 HG2 LYS A 33 -10.470 -2.562 0.616 1.00 12.11 H new ATOM 0 HG3 LYS A 33 -10.448 -2.845 2.346 1.00 12.11 H new ATOM 0 HD2 LYS A 33 -12.188 -0.788 0.918 1.00 11.11 H new ATOM 0 HD3 LYS A 33 -12.735 -2.346 1.505 1.00 11.11 H new ATOM 0 HE2 LYS A 33 -12.145 -1.674 3.834 1.00 1.42 H new ATOM 0 HE3 LYS A 33 -11.603 -0.114 3.245 1.00 1.42 H new ATOM 0 HZ1 LYS A 33 -13.851 0.004 4.100 1.00 14.12 H new ATOM 0 HZ2 LYS A 33 -13.846 0.326 2.433 1.00 14.12 H new ATOM 0 HZ3 LYS A 33 -14.371 -1.184 3.004 1.00 14.12 H new ATOM 512 N GLN A 34 -7.395 -3.259 0.069 1.00 20.33 N ATOM 513 CA GLN A 34 -7.142 -3.917 -1.218 1.00 20.34 C ATOM 514 C GLN A 34 -8.449 -4.149 -1.996 1.00 32.45 C ATOM 515 O GLN A 34 -9.534 -4.156 -1.414 1.00 41.24 O ATOM 516 CB GLN A 34 -6.421 -5.249 -0.984 1.00 32.44 C ATOM 517 CG GLN A 34 -5.108 -5.105 -0.221 1.00 5.41 C ATOM 518 CD GLN A 34 -4.518 -6.441 0.189 1.00 5.12 C ATOM 519 OE1 GLN A 34 -3.714 -7.032 -0.524 1.00 72.30 O ATOM 520 NE2 GLN A 34 -4.921 -6.937 1.339 1.00 13.52 N ATOM 0 H GLN A 34 -7.125 -3.813 0.882 1.00 20.33 H new ATOM 0 HA GLN A 34 -6.510 -3.262 -1.818 1.00 20.34 H new ATOM 0 HB2 GLN A 34 -7.081 -5.918 -0.432 1.00 32.44 H new ATOM 0 HB3 GLN A 34 -6.223 -5.720 -1.947 1.00 32.44 H new ATOM 0 HG2 GLN A 34 -4.389 -4.570 -0.842 1.00 5.41 H new ATOM 0 HG3 GLN A 34 -5.275 -4.498 0.669 1.00 5.41 H new ATOM 0 HE21 GLN A 34 -5.591 -6.422 1.910 1.00 13.52 H new ATOM 0 HE22 GLN A 34 -4.564 -7.837 1.660 1.00 13.52 H new ATOM 529 N LEU A 35 -8.337 -4.350 -3.308 1.00 22.21 N ATOM 530 CA LEU A 35 -9.516 -4.541 -4.170 1.00 24.15 C ATOM 531 C LEU A 35 -10.418 -5.696 -3.688 1.00 62.40 C ATOM 532 O LEU A 35 -11.633 -5.681 -3.903 1.00 44.34 O ATOM 533 CB LEU A 35 -9.078 -4.793 -5.622 1.00 24.12 C ATOM 534 CG LEU A 35 -8.250 -3.669 -6.269 1.00 0.01 C ATOM 535 CD1 LEU A 35 -7.907 -4.013 -7.714 1.00 22.44 C ATOM 536 CD2 LEU A 35 -8.985 -2.333 -6.201 1.00 65.32 C ATOM 0 H LEU A 35 -7.446 -4.386 -3.803 1.00 22.21 H new ATOM 0 HA LEU A 35 -10.102 -3.624 -4.115 1.00 24.15 H new ATOM 0 HB2 LEU A 35 -8.495 -5.714 -5.653 1.00 24.12 H new ATOM 0 HB3 LEU A 35 -9.969 -4.959 -6.228 1.00 24.12 H new ATOM 0 HG LEU A 35 -7.322 -3.575 -5.705 1.00 0.01 H new ATOM 0 HD11 LEU A 35 -7.322 -3.204 -8.151 1.00 22.44 H new ATOM 0 HD12 LEU A 35 -7.328 -4.936 -7.741 1.00 22.44 H new ATOM 0 HD13 LEU A 35 -8.826 -4.145 -8.285 1.00 22.44 H new ATOM 0 HD21 LEU A 35 -8.375 -1.558 -6.666 1.00 65.32 H new ATOM 0 HD22 LEU A 35 -9.935 -2.413 -6.729 1.00 65.32 H new ATOM 0 HD23 LEU A 35 -9.170 -2.072 -5.159 1.00 65.32 H new ATOM 548 N ASP A 36 -9.820 -6.692 -3.035 1.00 21.31 N ATOM 549 CA ASP A 36 -10.568 -7.852 -2.522 1.00 12.32 C ATOM 550 C ASP A 36 -11.383 -7.498 -1.261 1.00 50.25 C ATOM 551 O ASP A 36 -12.240 -8.270 -0.822 1.00 30.20 O ATOM 552 CB ASP A 36 -9.595 -8.989 -2.208 1.00 13.32 C ATOM 553 CG ASP A 36 -8.614 -9.227 -3.341 1.00 12.24 C ATOM 554 OD1 ASP A 36 -8.916 -10.035 -4.239 1.00 63.41 O ATOM 555 OD2 ASP A 36 -7.542 -8.583 -3.348 1.00 52.22 O ATOM 0 H ASP A 36 -8.818 -6.724 -2.846 1.00 21.31 H new ATOM 0 HA ASP A 36 -11.272 -8.165 -3.293 1.00 12.32 H new ATOM 0 HB2 ASP A 36 -9.046 -8.755 -1.296 1.00 13.32 H new ATOM 0 HB3 ASP A 36 -10.156 -9.904 -2.016 1.00 13.32 H new ATOM 560 N GLY A 37 -11.112 -6.327 -0.688 1.00 62.03 N ATOM 561 CA GLY A 37 -11.813 -5.888 0.515 1.00 73.23 C ATOM 562 C GLY A 37 -10.941 -5.901 1.769 1.00 15.15 C ATOM 563 O GLY A 37 -11.247 -5.217 2.747 1.00 32.35 O ATOM 0 H GLY A 37 -10.415 -5.668 -1.036 1.00 62.03 H new ATOM 0 HA2 GLY A 37 -12.192 -4.878 0.357 1.00 73.23 H new ATOM 0 HA3 GLY A 37 -12.678 -6.532 0.677 1.00 73.23 H new ATOM 567 N LYS A 38 -9.853 -6.669 1.744 1.00 34.33 N ATOM 568 CA LYS A 38 -8.957 -6.785 2.905 1.00 43.31 C ATOM 569 C LYS A 38 -8.070 -5.542 3.082 1.00 1.42 C ATOM 570 O LYS A 38 -7.145 -5.311 2.303 1.00 53.52 O ATOM 571 CB LYS A 38 -8.063 -8.030 2.769 1.00 21.23 C ATOM 572 CG LYS A 38 -8.814 -9.353 2.886 1.00 2.21 C ATOM 573 CD LYS A 38 -7.899 -10.552 2.635 1.00 35.13 C ATOM 574 CE LYS A 38 -6.704 -10.581 3.587 1.00 64.42 C ATOM 575 NZ LYS A 38 -7.118 -10.699 5.011 1.00 30.32 N ATOM 0 H LYS A 38 -9.567 -7.222 0.936 1.00 34.33 H new ATOM 0 HA LYS A 38 -9.592 -6.876 3.787 1.00 43.31 H new ATOM 0 HB2 LYS A 38 -7.556 -7.996 1.805 1.00 21.23 H new ATOM 0 HB3 LYS A 38 -7.290 -7.994 3.537 1.00 21.23 H new ATOM 0 HG2 LYS A 38 -9.254 -9.434 3.880 1.00 2.21 H new ATOM 0 HG3 LYS A 38 -9.637 -9.368 2.171 1.00 2.21 H new ATOM 0 HD2 LYS A 38 -8.472 -11.473 2.747 1.00 35.13 H new ATOM 0 HD3 LYS A 38 -7.540 -10.523 1.606 1.00 35.13 H new ATOM 0 HE2 LYS A 38 -6.057 -11.419 3.329 1.00 64.42 H new ATOM 0 HE3 LYS A 38 -6.116 -9.672 3.456 1.00 64.42 H new ATOM 0 HZ1 LYS A 38 -6.274 -10.783 5.612 1.00 30.32 H new ATOM 0 HZ2 LYS A 38 -7.657 -9.853 5.287 1.00 30.32 H new ATOM 0 HZ3 LYS A 38 -7.713 -11.543 5.131 1.00 30.32 H new ATOM 589 N GLN A 39 -8.356 -4.741 4.106 1.00 2.03 N ATOM 590 CA GLN A 39 -7.480 -3.623 4.469 1.00 24.51 C ATOM 591 C GLN A 39 -6.364 -4.098 5.405 1.00 34.33 C ATOM 592 O GLN A 39 -6.623 -4.626 6.488 1.00 75.51 O ATOM 593 CB GLN A 39 -8.282 -2.479 5.115 1.00 51.31 C ATOM 594 CG GLN A 39 -7.413 -1.340 5.649 1.00 15.10 C ATOM 595 CD GLN A 39 -8.200 -0.069 5.939 1.00 10.55 C ATOM 596 OE1 GLN A 39 -9.184 0.237 5.270 1.00 32.55 O ATOM 597 NE2 GLN A 39 -7.782 0.679 6.939 1.00 74.54 N ATOM 0 H GLN A 39 -9.181 -4.842 4.697 1.00 2.03 H new ATOM 0 HA GLN A 39 -7.025 -3.239 3.556 1.00 24.51 H new ATOM 0 HB2 GLN A 39 -8.980 -2.077 4.380 1.00 51.31 H new ATOM 0 HB3 GLN A 39 -8.878 -2.883 5.933 1.00 51.31 H new ATOM 0 HG2 GLN A 39 -6.916 -1.668 6.562 1.00 15.10 H new ATOM 0 HG3 GLN A 39 -6.631 -1.118 4.923 1.00 15.10 H new ATOM 0 HE21 GLN A 39 -6.962 0.399 7.477 1.00 74.54 H new ATOM 0 HE22 GLN A 39 -8.279 1.538 7.176 1.00 74.54 H new ATOM 606 N THR A 40 -5.119 -3.916 4.978 1.00 54.32 N ATOM 607 CA THR A 40 -3.957 -4.393 5.738 1.00 0.05 C ATOM 608 C THR A 40 -2.870 -3.323 5.811 1.00 31.12 C ATOM 609 O THR A 40 -2.910 -2.333 5.076 1.00 70.35 O ATOM 610 CB THR A 40 -3.359 -5.683 5.117 1.00 62.43 C ATOM 611 OG1 THR A 40 -2.259 -6.158 5.911 1.00 42.21 O ATOM 612 CG2 THR A 40 -2.891 -5.443 3.682 1.00 34.12 C ATOM 0 H THR A 40 -4.883 -3.440 4.107 1.00 54.32 H new ATOM 0 HA THR A 40 -4.311 -4.618 6.744 1.00 0.05 H new ATOM 0 HB THR A 40 -4.146 -6.437 5.101 1.00 62.43 H new ATOM 0 HG1 THR A 40 -1.893 -6.973 5.508 1.00 42.21 H new ATOM 0 HG21 THR A 40 -2.477 -6.366 3.275 1.00 34.12 H new ATOM 0 HG22 THR A 40 -3.736 -5.124 3.072 1.00 34.12 H new ATOM 0 HG23 THR A 40 -2.125 -4.667 3.674 1.00 34.12 H new ATOM 620 N ARG A 41 -1.909 -3.518 6.709 1.00 12.21 N ATOM 621 CA ARG A 41 -0.799 -2.576 6.878 1.00 31.44 C ATOM 622 C ARG A 41 0.531 -3.187 6.407 1.00 1.14 C ATOM 623 O ARG A 41 0.807 -4.366 6.643 1.00 45.11 O ATOM 624 CB ARG A 41 -0.673 -2.148 8.349 1.00 12.52 C ATOM 625 CG ARG A 41 -1.943 -1.546 8.942 1.00 30.15 C ATOM 626 CD ARG A 41 -1.720 -1.075 10.378 1.00 4.04 C ATOM 627 NE ARG A 41 -1.184 -2.137 11.230 1.00 44.44 N ATOM 628 CZ ARG A 41 -0.760 -1.960 12.454 1.00 15.12 C ATOM 629 NH1 ARG A 41 -0.792 -0.788 13.007 1.00 63.33 N ATOM 630 NH2 ARG A 41 -0.301 -2.962 13.131 1.00 4.33 N ATOM 0 H ARG A 41 -1.874 -4.322 7.335 1.00 12.21 H new ATOM 0 HA ARG A 41 -1.017 -1.702 6.264 1.00 31.44 H new ATOM 0 HB2 ARG A 41 -0.385 -3.015 8.943 1.00 12.52 H new ATOM 0 HB3 ARG A 41 0.134 -1.420 8.435 1.00 12.52 H new ATOM 0 HG2 ARG A 41 -2.270 -0.706 8.329 1.00 30.15 H new ATOM 0 HG3 ARG A 41 -2.743 -2.286 8.921 1.00 30.15 H new ATOM 0 HD2 ARG A 41 -1.033 -0.229 10.379 1.00 4.04 H new ATOM 0 HD3 ARG A 41 -2.663 -0.720 10.793 1.00 4.04 H new ATOM 0 HE ARG A 41 -1.138 -3.079 10.843 1.00 44.44 H new ATOM 0 HH11 ARG A 41 -1.152 0.012 12.486 1.00 63.33 H new ATOM 0 HH12 ARG A 41 -0.458 -0.666 13.963 1.00 63.33 H new ATOM 0 HH21 ARG A 41 -0.270 -3.891 12.710 1.00 4.33 H new ATOM 0 HH22 ARG A 41 0.030 -2.824 14.086 1.00 4.33 H new ATOM 644 N ILE A 42 1.348 -2.378 5.733 1.00 43.20 N ATOM 645 CA ILE A 42 2.702 -2.792 5.337 1.00 45.04 C ATOM 646 C ILE A 42 3.725 -1.681 5.639 1.00 22.22 C ATOM 647 O ILE A 42 3.406 -0.494 5.556 1.00 14.41 O ATOM 648 CB ILE A 42 2.764 -3.179 3.833 1.00 31.04 C ATOM 649 CG1 ILE A 42 4.113 -3.843 3.505 1.00 10.02 C ATOM 650 CG2 ILE A 42 2.533 -1.955 2.946 1.00 41.32 C ATOM 651 CD1 ILE A 42 4.200 -4.393 2.096 1.00 40.41 C ATOM 0 H ILE A 42 1.099 -1.431 5.448 1.00 43.20 H new ATOM 0 HA ILE A 42 2.956 -3.674 5.925 1.00 45.04 H new ATOM 0 HB ILE A 42 1.968 -3.896 3.631 1.00 31.04 H new ATOM 0 HG12 ILE A 42 4.910 -3.114 3.650 1.00 10.02 H new ATOM 0 HG13 ILE A 42 4.290 -4.653 4.212 1.00 10.02 H new ATOM 0 HG21 ILE A 42 2.581 -2.251 1.898 1.00 41.32 H new ATOM 0 HG22 ILE A 42 1.551 -1.531 3.159 1.00 41.32 H new ATOM 0 HG23 ILE A 42 3.302 -1.209 3.148 1.00 41.32 H new ATOM 0 HD11 ILE A 42 5.180 -4.845 1.942 1.00 40.41 H new ATOM 0 HD12 ILE A 42 3.426 -5.147 1.951 1.00 40.41 H new ATOM 0 HD13 ILE A 42 4.057 -3.584 1.380 1.00 40.41 H new ATOM 663 N ASN A 43 4.943 -2.076 6.004 1.00 12.24 N ATOM 664 CA ASN A 43 5.979 -1.124 6.422 1.00 53.01 C ATOM 665 C ASN A 43 6.470 -0.243 5.254 1.00 51.30 C ATOM 666 O ASN A 43 6.557 -0.686 4.104 1.00 22.50 O ATOM 667 CB ASN A 43 7.149 -1.892 7.047 1.00 51.30 C ATOM 668 CG ASN A 43 8.058 -1.017 7.897 1.00 33.14 C ATOM 669 OD1 ASN A 43 8.233 0.171 7.643 1.00 32.40 O ATOM 670 ND2 ASN A 43 8.646 -1.604 8.917 1.00 55.44 N ATOM 0 H ASN A 43 5.241 -3.051 6.020 1.00 12.24 H new ATOM 0 HA ASN A 43 5.542 -0.451 7.159 1.00 53.01 H new ATOM 0 HB2 ASN A 43 6.756 -2.701 7.663 1.00 51.30 H new ATOM 0 HB3 ASN A 43 7.738 -2.352 6.253 1.00 51.30 H new ATOM 0 HD21 ASN A 43 9.268 -1.070 9.524 1.00 55.44 H new ATOM 0 HD22 ASN A 43 8.480 -2.593 9.101 1.00 55.44 H new ATOM 677 N LYS A 44 6.805 1.006 5.577 1.00 61.10 N ATOM 678 CA LYS A 44 7.227 2.003 4.584 1.00 64.11 C ATOM 679 C LYS A 44 8.529 1.623 3.855 1.00 32.15 C ATOM 680 O LYS A 44 8.823 2.157 2.784 1.00 45.31 O ATOM 681 CB LYS A 44 7.399 3.369 5.266 1.00 72.03 C ATOM 682 CG LYS A 44 8.370 3.353 6.449 1.00 34.22 C ATOM 683 CD LYS A 44 8.519 4.732 7.089 1.00 72.41 C ATOM 684 CE LYS A 44 9.354 4.678 8.366 1.00 63.33 C ATOM 685 NZ LYS A 44 10.708 4.116 8.127 1.00 61.44 N ATOM 0 H LYS A 44 6.793 1.359 6.534 1.00 61.10 H new ATOM 0 HA LYS A 44 6.443 2.046 3.828 1.00 64.11 H new ATOM 0 HB2 LYS A 44 7.752 4.090 4.529 1.00 72.03 H new ATOM 0 HB3 LYS A 44 6.426 3.717 5.612 1.00 72.03 H new ATOM 0 HG2 LYS A 44 8.018 2.643 7.197 1.00 34.22 H new ATOM 0 HG3 LYS A 44 9.346 3.003 6.112 1.00 34.22 H new ATOM 0 HD2 LYS A 44 8.986 5.414 6.378 1.00 72.41 H new ATOM 0 HD3 LYS A 44 7.532 5.135 7.317 1.00 72.41 H new ATOM 0 HE2 LYS A 44 9.447 5.682 8.780 1.00 63.33 H new ATOM 0 HE3 LYS A 44 8.837 4.073 9.111 1.00 63.33 H new ATOM 0 HZ1 LYS A 44 11.274 4.192 8.996 1.00 61.44 H new ATOM 0 HZ2 LYS A 44 10.626 3.116 7.854 1.00 61.44 H new ATOM 0 HZ3 LYS A 44 11.174 4.646 7.363 1.00 61.44 H new ATOM 699 N ASP A 45 9.307 0.711 4.426 1.00 61.32 N ATOM 700 CA ASP A 45 10.587 0.313 3.826 1.00 12.43 C ATOM 701 C ASP A 45 10.401 -0.724 2.699 1.00 33.31 C ATOM 702 O ASP A 45 11.324 -0.983 1.924 1.00 41.23 O ATOM 703 CB ASP A 45 11.544 -0.214 4.907 1.00 52.44 C ATOM 704 CG ASP A 45 11.010 -1.411 5.683 1.00 50.12 C ATOM 705 OD1 ASP A 45 9.872 -1.847 5.429 1.00 1.04 O ATOM 706 OD2 ASP A 45 11.741 -1.918 6.565 1.00 61.43 O ATOM 0 H ASP A 45 9.081 0.232 5.298 1.00 61.32 H new ATOM 0 HA ASP A 45 11.028 1.200 3.371 1.00 12.43 H new ATOM 0 HB2 ASP A 45 12.488 -0.491 4.437 1.00 52.44 H new ATOM 0 HB3 ASP A 45 11.762 0.592 5.608 1.00 52.44 H new ATOM 711 N GLN A 46 9.203 -1.305 2.612 1.00 44.12 N ATOM 712 CA GLN A 46 8.889 -2.304 1.582 1.00 43.44 C ATOM 713 C GLN A 46 8.307 -1.662 0.315 1.00 52.53 C ATOM 714 O GLN A 46 8.453 -2.198 -0.786 1.00 22.22 O ATOM 715 CB GLN A 46 7.888 -3.330 2.136 1.00 72.44 C ATOM 716 CG GLN A 46 8.383 -4.068 3.375 1.00 73.22 C ATOM 717 CD GLN A 46 9.495 -5.066 3.090 1.00 2.31 C ATOM 718 OE1 GLN A 46 10.258 -4.923 2.141 1.00 51.02 O ATOM 719 NE2 GLN A 46 9.607 -6.078 3.925 1.00 0.41 N ATOM 0 H GLN A 46 8.429 -1.101 3.245 1.00 44.12 H new ATOM 0 HA GLN A 46 9.823 -2.797 1.312 1.00 43.44 H new ATOM 0 HB2 GLN A 46 6.955 -2.820 2.377 1.00 72.44 H new ATOM 0 HB3 GLN A 46 7.661 -4.058 1.358 1.00 72.44 H new ATOM 0 HG2 GLN A 46 8.739 -3.339 4.103 1.00 73.22 H new ATOM 0 HG3 GLN A 46 7.545 -4.593 3.833 1.00 73.22 H new ATOM 0 HE21 GLN A 46 8.957 -6.170 4.705 1.00 0.41 H new ATOM 0 HE22 GLN A 46 10.344 -6.770 3.791 1.00 0.41 H new ATOM 728 N VAL A 47 7.644 -0.514 0.469 1.00 12.40 N ATOM 729 CA VAL A 47 6.999 0.156 -0.666 1.00 65.33 C ATOM 730 C VAL A 47 8.018 0.890 -1.562 1.00 54.25 C ATOM 731 O VAL A 47 8.695 1.824 -1.132 1.00 64.21 O ATOM 732 CB VAL A 47 5.895 1.148 -0.200 1.00 5.43 C ATOM 733 CG1 VAL A 47 6.448 2.175 0.788 1.00 75.02 C ATOM 734 CG2 VAL A 47 5.244 1.843 -1.399 1.00 30.34 C ATOM 0 H VAL A 47 7.539 -0.030 1.361 1.00 12.40 H new ATOM 0 HA VAL A 47 6.531 -0.632 -1.256 1.00 65.33 H new ATOM 0 HB VAL A 47 5.129 0.570 0.317 1.00 5.43 H new ATOM 0 HG11 VAL A 47 5.650 2.852 1.093 1.00 75.02 H new ATOM 0 HG12 VAL A 47 6.843 1.661 1.664 1.00 75.02 H new ATOM 0 HG13 VAL A 47 7.246 2.745 0.312 1.00 75.02 H new ATOM 0 HG21 VAL A 47 4.476 2.531 -1.047 1.00 30.34 H new ATOM 0 HG22 VAL A 47 6.001 2.397 -1.954 1.00 30.34 H new ATOM 0 HG23 VAL A 47 4.791 1.096 -2.051 1.00 30.34 H new ATOM 744 N ARG A 48 8.133 0.439 -2.807 1.00 65.44 N ATOM 745 CA ARG A 48 9.021 1.068 -3.791 1.00 33.43 C ATOM 746 C ARG A 48 8.357 2.301 -4.438 1.00 11.12 C ATOM 747 O ARG A 48 8.819 3.432 -4.266 1.00 44.21 O ATOM 748 CB ARG A 48 9.414 0.044 -4.870 1.00 34.21 C ATOM 749 CG ARG A 48 10.379 0.592 -5.916 1.00 24.45 C ATOM 750 CD ARG A 48 10.692 -0.435 -6.998 1.00 63.25 C ATOM 751 NE ARG A 48 11.572 0.113 -8.024 1.00 31.20 N ATOM 752 CZ ARG A 48 12.042 -0.566 -9.033 1.00 11.12 C ATOM 753 NH1 ARG A 48 11.752 -1.817 -9.191 1.00 21.14 N ATOM 754 NH2 ARG A 48 12.813 0.013 -9.885 1.00 11.24 N ATOM 0 H ARG A 48 7.620 -0.366 -3.165 1.00 65.44 H new ATOM 0 HA ARG A 48 9.918 1.407 -3.273 1.00 33.43 H new ATOM 0 HB2 ARG A 48 9.869 -0.822 -4.388 1.00 34.21 H new ATOM 0 HB3 ARG A 48 8.512 -0.307 -5.370 1.00 34.21 H new ATOM 0 HG2 ARG A 48 9.949 1.482 -6.375 1.00 24.45 H new ATOM 0 HG3 ARG A 48 11.305 0.900 -5.429 1.00 24.45 H new ATOM 0 HD2 ARG A 48 11.161 -1.309 -6.546 1.00 63.25 H new ATOM 0 HD3 ARG A 48 9.764 -0.774 -7.458 1.00 63.25 H new ATOM 0 HE ARG A 48 11.838 1.095 -7.947 1.00 31.20 H new ATOM 0 HH11 ARG A 48 11.146 -2.289 -8.520 1.00 21.14 H new ATOM 0 HH12 ARG A 48 12.129 -2.331 -9.987 1.00 21.14 H new ATOM 0 HH21 ARG A 48 13.053 0.997 -9.769 1.00 11.24 H new ATOM 0 HH22 ARG A 48 13.184 -0.513 -10.677 1.00 11.24 H new ATOM 768 N THR A 49 7.269 2.073 -5.180 1.00 71.34 N ATOM 769 CA THR A 49 6.558 3.162 -5.882 1.00 64.33 C ATOM 770 C THR A 49 5.041 3.084 -5.671 1.00 1.41 C ATOM 771 O THR A 49 4.437 2.017 -5.809 1.00 4.11 O ATOM 772 CB THR A 49 6.811 3.140 -7.414 1.00 43.32 C ATOM 773 OG1 THR A 49 6.350 1.899 -7.973 1.00 11.42 O ATOM 774 CG2 THR A 49 8.288 3.329 -7.745 1.00 22.31 C ATOM 0 H THR A 49 6.857 1.149 -5.314 1.00 71.34 H new ATOM 0 HA THR A 49 6.954 4.082 -5.453 1.00 64.33 H new ATOM 0 HB THR A 49 6.256 3.971 -7.850 1.00 43.32 H new ATOM 0 HG1 THR A 49 6.512 1.895 -8.939 1.00 11.42 H new ATOM 0 HG21 THR A 49 8.424 3.308 -8.826 1.00 22.31 H new ATOM 0 HG22 THR A 49 8.628 4.288 -7.355 1.00 22.31 H new ATOM 0 HG23 THR A 49 8.868 2.526 -7.290 1.00 22.31 H new ATOM 782 N VAL A 50 4.429 4.220 -5.356 1.00 14.52 N ATOM 783 CA VAL A 50 2.967 4.321 -5.244 1.00 22.31 C ATOM 784 C VAL A 50 2.383 5.012 -6.490 1.00 74.40 C ATOM 785 O VAL A 50 2.607 6.203 -6.707 1.00 3.22 O ATOM 786 CB VAL A 50 2.553 5.117 -3.977 1.00 3.21 C ATOM 787 CG1 VAL A 50 1.032 5.215 -3.856 1.00 54.10 C ATOM 788 CG2 VAL A 50 3.153 4.480 -2.722 1.00 61.21 C ATOM 0 H VAL A 50 4.922 5.094 -5.171 1.00 14.52 H new ATOM 0 HA VAL A 50 2.571 3.308 -5.165 1.00 22.31 H new ATOM 0 HB VAL A 50 2.946 6.129 -4.074 1.00 3.21 H new ATOM 0 HG11 VAL A 50 0.774 5.778 -2.959 1.00 54.10 H new ATOM 0 HG12 VAL A 50 0.629 5.723 -4.732 1.00 54.10 H new ATOM 0 HG13 VAL A 50 0.607 4.213 -3.791 1.00 54.10 H new ATOM 0 HG21 VAL A 50 2.852 5.052 -1.844 1.00 61.21 H new ATOM 0 HG22 VAL A 50 2.795 3.455 -2.628 1.00 61.21 H new ATOM 0 HG23 VAL A 50 4.240 4.479 -2.799 1.00 61.21 H new ATOM 798 N LYS A 51 1.654 4.260 -7.315 1.00 64.22 N ATOM 799 CA LYS A 51 1.088 4.804 -8.562 1.00 33.12 C ATOM 800 C LYS A 51 -0.439 4.660 -8.601 1.00 13.02 C ATOM 801 O LYS A 51 -0.991 3.677 -8.115 1.00 12.50 O ATOM 802 CB LYS A 51 1.682 4.081 -9.775 1.00 52.23 C ATOM 803 CG LYS A 51 3.197 4.216 -9.917 1.00 44.23 C ATOM 804 CD LYS A 51 3.716 3.414 -11.109 1.00 53.12 C ATOM 805 CE LYS A 51 3.433 1.924 -10.946 1.00 61.14 C ATOM 806 NZ LYS A 51 3.665 1.167 -12.204 1.00 53.11 N ATOM 0 H LYS A 51 1.439 3.277 -7.149 1.00 64.22 H new ATOM 0 HA LYS A 51 1.341 5.864 -8.595 1.00 33.12 H new ATOM 0 HB2 LYS A 51 1.429 3.023 -9.710 1.00 52.23 H new ATOM 0 HB3 LYS A 51 1.210 4.467 -10.678 1.00 52.23 H new ATOM 0 HG2 LYS A 51 3.461 5.266 -10.040 1.00 44.23 H new ATOM 0 HG3 LYS A 51 3.682 3.870 -9.004 1.00 44.23 H new ATOM 0 HD2 LYS A 51 3.248 3.776 -12.024 1.00 53.12 H new ATOM 0 HD3 LYS A 51 4.789 3.572 -11.216 1.00 53.12 H new ATOM 0 HE2 LYS A 51 4.068 1.519 -10.158 1.00 61.14 H new ATOM 0 HE3 LYS A 51 2.400 1.785 -10.626 1.00 61.14 H new ATOM 0 HZ1 LYS A 51 3.460 0.160 -12.046 1.00 53.11 H new ATOM 0 HZ2 LYS A 51 3.041 1.534 -12.950 1.00 53.11 H new ATOM 0 HZ3 LYS A 51 4.657 1.277 -12.497 1.00 53.11 H new ATOM 820 N ASP A 52 -1.115 5.634 -9.200 1.00 62.54 N ATOM 821 CA ASP A 52 -2.571 5.574 -9.353 1.00 63.30 C ATOM 822 C ASP A 52 -2.957 4.985 -10.722 1.00 64.12 C ATOM 823 O ASP A 52 -2.418 5.382 -11.756 1.00 11.01 O ATOM 824 CB ASP A 52 -3.171 6.970 -9.196 1.00 22.41 C ATOM 825 CG ASP A 52 -2.786 7.612 -7.875 1.00 42.13 C ATOM 826 OD1 ASP A 52 -3.278 7.156 -6.822 1.00 21.31 O ATOM 827 OD2 ASP A 52 -1.989 8.577 -7.889 1.00 4.03 O ATOM 0 H ASP A 52 -0.684 6.473 -9.588 1.00 62.54 H new ATOM 0 HA ASP A 52 -2.970 4.922 -8.576 1.00 63.30 H new ATOM 0 HB2 ASP A 52 -2.835 7.603 -10.018 1.00 22.41 H new ATOM 0 HB3 ASP A 52 -4.257 6.907 -9.265 1.00 22.41 H new