USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 281 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 6 HIS : no HD1:sc= -0.298 X(o=-0.3,f=-0.12) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc=-0.00427 X(o=-0.0043,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.479 K(o=-0.48,f=-4.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 -0.171 2.225 -6.349 1.00 40.35 N ATOM 24 CA GLU A 3 -0.901 2.023 -7.596 1.00 3.24 C ATOM 25 C GLU A 3 -0.181 2.694 -8.762 1.00 73.14 C ATOM 26 O GLU A 3 -0.187 3.919 -8.889 1.00 34.44 O ATOM 27 CB GLU A 3 -2.323 2.574 -7.475 1.00 11.13 C ATOM 28 CG GLU A 3 -3.217 1.755 -6.559 1.00 12.11 C ATOM 29 CD GLU A 3 -4.687 2.086 -6.730 1.00 10.53 C ATOM 30 OE1 GLU A 3 -5.007 2.952 -7.570 1.00 42.44 O ATOM 31 OE2 GLU A 3 -5.518 1.479 -6.022 1.00 24.20 O ATOM 0 HA GLU A 3 -0.950 0.951 -7.790 1.00 3.24 H new ATOM 0 HB2 GLU A 3 -2.277 3.598 -7.103 1.00 11.13 H new ATOM 0 HB3 GLU A 3 -2.773 2.615 -8.467 1.00 11.13 H new ATOM 0 HG2 GLU A 3 -3.062 0.695 -6.759 1.00 12.11 H new ATOM 0 HG3 GLU A 3 -2.927 1.930 -5.523 1.00 12.11 H new ATOM 38 N PHE A 4 0.439 1.882 -9.613 1.00 14.42 N ATOM 39 CA PHE A 4 1.164 2.396 -10.769 1.00 3.14 C ATOM 40 C PHE A 4 0.272 2.415 -12.006 1.00 43.14 C ATOM 41 O PHE A 4 0.759 2.502 -13.134 1.00 31.40 O ATOM 42 CB PHE A 4 2.408 1.546 -11.036 1.00 22.15 C ATOM 43 CG PHE A 4 2.097 0.190 -11.603 1.00 4.33 C ATOM 44 CD1 PHE A 4 1.746 -0.860 -10.770 1.00 10.33 C ATOM 45 CD2 PHE A 4 2.156 -0.034 -12.969 1.00 0.23 C ATOM 46 CE1 PHE A 4 1.460 -2.108 -11.289 1.00 63.21 C ATOM 47 CE2 PHE A 4 1.871 -1.280 -13.494 1.00 30.21 C ATOM 48 CZ PHE A 4 1.522 -2.318 -12.653 1.00 34.42 C ATOM 0 H PHE A 4 0.454 0.866 -9.523 1.00 14.42 H new ATOM 0 HA PHE A 4 1.471 3.418 -10.549 1.00 3.14 H new ATOM 0 HB2 PHE A 4 3.061 2.079 -11.727 1.00 22.15 H new ATOM 0 HB3 PHE A 4 2.961 1.424 -10.105 1.00 22.15 H new ATOM 0 HD1 PHE A 4 1.695 -0.701 -9.703 1.00 10.33 H new ATOM 0 HD2 PHE A 4 2.428 0.775 -13.631 1.00 0.23 H new ATOM 0 HE1 PHE A 4 1.188 -2.919 -10.629 1.00 63.21 H new ATOM 0 HE2 PHE A 4 1.921 -1.442 -14.561 1.00 30.21 H new ATOM 0 HZ PHE A 4 1.298 -3.293 -13.061 1.00 34.42 H new ATOM 58 N ARG A 5 -1.036 2.333 -11.787 1.00 21.00 N ATOM 59 CA ARG A 5 -1.996 2.339 -12.884 1.00 34.23 C ATOM 60 C ARG A 5 -3.213 3.192 -12.537 1.00 1.05 C ATOM 61 O ARG A 5 -3.811 3.035 -11.471 1.00 42.25 O ATOM 62 CB ARG A 5 -2.438 0.911 -13.211 1.00 10.13 C ATOM 63 CG ARG A 5 -2.849 0.106 -11.989 1.00 21.21 C ATOM 64 CD ARG A 5 -1.674 -0.666 -11.410 1.00 23.15 C ATOM 65 NE ARG A 5 -2.086 -1.947 -10.843 1.00 33.40 N ATOM 66 CZ ARG A 5 -2.740 -2.066 -9.692 1.00 43.15 C ATOM 67 NH1 ARG A 5 -3.053 -0.986 -8.990 1.00 54.01 N ATOM 68 NH2 ARG A 5 -3.081 -3.267 -9.243 1.00 10.44 N ATOM 0 H ARG A 5 -1.455 2.262 -10.860 1.00 21.00 H new ATOM 0 HA ARG A 5 -1.508 2.771 -13.758 1.00 34.23 H new ATOM 0 HB2 ARG A 5 -3.275 0.949 -13.909 1.00 10.13 H new ATOM 0 HB3 ARG A 5 -1.623 0.395 -13.719 1.00 10.13 H new ATOM 0 HG2 ARG A 5 -3.255 0.775 -11.231 1.00 21.21 H new ATOM 0 HG3 ARG A 5 -3.644 -0.589 -12.260 1.00 21.21 H new ATOM 0 HD2 ARG A 5 -0.933 -0.837 -12.191 1.00 23.15 H new ATOM 0 HD3 ARG A 5 -1.192 -0.066 -10.638 1.00 23.15 H new ATOM 0 HE ARG A 5 -1.859 -2.797 -11.359 1.00 33.40 H new ATOM 0 HH11 ARG A 5 -2.792 -0.062 -9.333 1.00 54.01 H new ATOM 0 HH12 ARG A 5 -3.555 -1.079 -8.107 1.00 54.01 H new ATOM 0 HH21 ARG A 5 -2.841 -4.100 -9.781 1.00 10.44 H new ATOM 0 HH22 ARG A 5 -3.583 -3.358 -8.360 1.00 10.44 H new ATOM 82 N HIS A 6 -3.574 4.096 -13.442 1.00 65.33 N ATOM 83 CA HIS A 6 -4.719 4.974 -13.232 1.00 2.11 C ATOM 84 C HIS A 6 -5.784 4.743 -14.299 1.00 71.15 C ATOM 85 O HIS A 6 -5.543 4.056 -15.292 1.00 71.40 O ATOM 86 CB HIS A 6 -4.275 6.437 -13.246 1.00 14.33 C ATOM 87 CG HIS A 6 -5.156 7.338 -12.435 1.00 72.43 C ATOM 88 ND1 HIS A 6 -5.069 7.439 -11.063 1.00 12.41 N ATOM 89 CD2 HIS A 6 -6.145 8.182 -12.812 1.00 21.12 C ATOM 90 CE1 HIS A 6 -5.968 8.306 -10.630 1.00 65.01 C ATOM 91 NE2 HIS A 6 -6.633 8.771 -11.672 1.00 12.44 N ATOM 0 H HIS A 6 -3.090 4.240 -14.328 1.00 65.33 H new ATOM 0 HA HIS A 6 -5.150 4.742 -12.258 1.00 2.11 H new ATOM 0 HB2 HIS A 6 -3.255 6.502 -12.867 1.00 14.33 H new ATOM 0 HB3 HIS A 6 -4.256 6.792 -14.276 1.00 14.33 H new ATOM 0 HD2 HIS A 6 -6.486 8.359 -13.821 1.00 21.12 H new ATOM 0 HE1 HIS A 6 -6.131 8.586 -9.600 1.00 65.01 H new ATOM 0 HE2 HIS A 6 -7.387 9.457 -11.636 1.00 12.44 H new ATOM 99 N ASP A 7 -6.962 5.320 -14.088 1.00 45.50 N ATOM 100 CA ASP A 7 -8.064 5.178 -15.032 1.00 63.32 C ATOM 101 C ASP A 7 -7.628 5.572 -16.440 1.00 22.30 C ATOM 102 O ASP A 7 -8.161 5.069 -17.429 1.00 64.21 O ATOM 103 CB ASP A 7 -9.253 6.035 -14.594 1.00 64.45 C ATOM 104 CG ASP A 7 -10.131 5.330 -13.579 1.00 53.34 C ATOM 105 OD1 ASP A 7 -10.920 4.452 -13.986 1.00 63.41 O ATOM 106 OD2 ASP A 7 -10.031 5.658 -12.378 1.00 52.44 O ATOM 0 H ASP A 7 -7.178 5.891 -13.271 1.00 45.50 H new ATOM 0 HA ASP A 7 -8.366 4.131 -15.045 1.00 63.32 H new ATOM 0 HB2 ASP A 7 -8.887 6.969 -14.167 1.00 64.45 H new ATOM 0 HB3 ASP A 7 -9.850 6.297 -15.468 1.00 64.45 H new ATOM 111 N SER A 8 -6.656 6.475 -16.522 1.00 54.31 N ATOM 112 CA SER A 8 -6.152 6.941 -17.809 1.00 31.23 C ATOM 113 C SER A 8 -5.641 5.773 -18.647 1.00 32.32 C ATOM 114 O SER A 8 -4.940 4.895 -18.146 1.00 64.11 O ATOM 115 CB SER A 8 -5.033 7.963 -17.602 1.00 62.01 C ATOM 116 OG SER A 8 -3.861 7.342 -17.102 1.00 13.34 O ATOM 0 H SER A 8 -6.202 6.898 -15.713 1.00 54.31 H new ATOM 0 HA SER A 8 -6.974 7.417 -18.343 1.00 31.23 H new ATOM 0 HB2 SER A 8 -4.811 8.460 -18.546 1.00 62.01 H new ATOM 0 HB3 SER A 8 -5.365 8.734 -16.907 1.00 62.01 H new ATOM 0 HG SER A 8 -3.160 8.016 -16.980 1.00 13.34 H new ATOM 122 N GLY A 9 -5.999 5.770 -19.927 1.00 74.23 N ATOM 123 CA GLY A 9 -5.569 4.706 -20.815 1.00 73.34 C ATOM 124 C GLY A 9 -5.927 4.979 -22.263 1.00 64.20 C ATOM 125 O GLY A 9 -7.065 4.763 -22.680 1.00 42.30 O ATOM 0 H GLY A 9 -6.579 6.485 -20.365 1.00 74.23 H new ATOM 0 HA2 GLY A 9 -4.490 4.579 -20.729 1.00 73.34 H new ATOM 0 HA3 GLY A 9 -6.027 3.768 -20.501 1.00 73.34 H new ATOM 129 N TYR A 10 -4.953 5.456 -23.031 1.00 33.21 N ATOM 130 CA TYR A 10 -5.172 5.763 -24.439 1.00 60.14 C ATOM 131 C TYR A 10 -4.549 4.694 -25.333 1.00 13.50 C ATOM 132 O TYR A 10 -3.829 3.817 -24.859 1.00 5.11 O ATOM 133 CB TYR A 10 -4.586 7.134 -24.781 1.00 13.00 C ATOM 134 CG TYR A 10 -5.294 7.827 -25.924 1.00 24.13 C ATOM 135 CD1 TYR A 10 -6.615 8.238 -25.802 1.00 72.31 C ATOM 136 CD2 TYR A 10 -4.639 8.072 -27.125 1.00 34.30 C ATOM 137 CE1 TYR A 10 -7.265 8.870 -26.844 1.00 13.41 C ATOM 138 CE2 TYR A 10 -5.281 8.705 -28.172 1.00 12.14 C ATOM 139 CZ TYR A 10 -6.594 9.102 -28.026 1.00 71.04 C ATOM 140 OH TYR A 10 -7.238 9.733 -29.066 1.00 42.21 O ATOM 0 H TYR A 10 -4.005 5.638 -22.702 1.00 33.21 H new ATOM 0 HA TYR A 10 -6.247 5.780 -24.618 1.00 60.14 H new ATOM 0 HB2 TYR A 10 -4.632 7.770 -23.897 1.00 13.00 H new ATOM 0 HB3 TYR A 10 -3.533 7.017 -25.035 1.00 13.00 H new ATOM 0 HD1 TYR A 10 -7.143 8.060 -24.877 1.00 72.31 H new ATOM 0 HD2 TYR A 10 -3.611 7.762 -27.242 1.00 34.30 H new ATOM 0 HE1 TYR A 10 -8.293 9.181 -26.734 1.00 13.41 H new ATOM 0 HE2 TYR A 10 -4.758 8.888 -29.099 1.00 12.14 H new ATOM 0 HH TYR A 10 -6.625 9.820 -29.826 1.00 42.21 H new ATOM 150 N GLU A 11 -4.833 4.777 -26.629 1.00 54.10 N ATOM 151 CA GLU A 11 -4.302 3.818 -27.590 1.00 24.54 C ATOM 152 C GLU A 11 -2.855 4.148 -27.945 1.00 22.03 C ATOM 153 O GLU A 11 -2.162 3.353 -28.580 1.00 34.52 O ATOM 154 CB GLU A 11 -5.159 3.803 -28.857 1.00 63.30 C ATOM 155 CG GLU A 11 -5.355 5.177 -29.475 1.00 73.20 C ATOM 156 CD GLU A 11 -5.930 5.109 -30.877 1.00 12.35 C ATOM 157 OE1 GLU A 11 -5.147 4.927 -31.832 1.00 20.24 O ATOM 158 OE2 GLU A 11 -7.164 5.239 -31.018 1.00 34.04 O ATOM 0 H GLU A 11 -5.428 5.498 -27.037 1.00 54.10 H new ATOM 0 HA GLU A 11 -4.329 2.830 -27.131 1.00 24.54 H new ATOM 0 HB2 GLU A 11 -4.694 3.146 -29.592 1.00 63.30 H new ATOM 0 HB3 GLU A 11 -6.134 3.378 -28.621 1.00 63.30 H new ATOM 0 HG2 GLU A 11 -6.020 5.765 -28.842 1.00 73.20 H new ATOM 0 HG3 GLU A 11 -4.398 5.698 -29.503 1.00 73.20 H new ATOM 165 N VAL A 12 -2.405 5.328 -27.530 1.00 43.14 N ATOM 166 CA VAL A 12 -1.041 5.765 -27.804 1.00 23.15 C ATOM 167 C VAL A 12 -0.029 4.705 -27.381 1.00 13.31 C ATOM 168 O VAL A 12 0.119 4.411 -26.194 1.00 73.04 O ATOM 169 CB VAL A 12 -0.718 7.085 -27.078 1.00 72.12 C ATOM 170 CG1 VAL A 12 -1.013 6.963 -25.591 1.00 52.10 C ATOM 171 CG2 VAL A 12 0.732 7.480 -27.312 1.00 1.12 C ATOM 0 H VAL A 12 -2.965 5.998 -27.003 1.00 43.14 H new ATOM 0 HA VAL A 12 -0.969 5.923 -28.880 1.00 23.15 H new ATOM 0 HB VAL A 12 -1.355 7.870 -27.487 1.00 72.12 H new ATOM 0 HG11 VAL A 12 -0.779 7.905 -25.095 1.00 52.10 H new ATOM 0 HG12 VAL A 12 -2.068 6.730 -25.447 1.00 52.10 H new ATOM 0 HG13 VAL A 12 -0.404 6.167 -25.163 1.00 52.10 H new ATOM 0 HG21 VAL A 12 0.943 8.415 -26.792 1.00 1.12 H new ATOM 0 HG22 VAL A 12 1.388 6.697 -26.932 1.00 1.12 H new ATOM 0 HG23 VAL A 12 0.905 7.612 -28.380 1.00 1.12 H new ATOM 181 N HIS A 13 0.666 4.135 -28.360 1.00 31.21 N ATOM 182 CA HIS A 13 1.665 3.108 -28.089 1.00 65.45 C ATOM 183 C HIS A 13 2.871 3.700 -27.365 1.00 72.34 C ATOM 184 O HIS A 13 3.616 2.986 -26.694 1.00 5.15 O ATOM 185 CB HIS A 13 2.113 2.446 -29.393 1.00 43.22 C ATOM 186 CG HIS A 13 1.264 1.280 -29.796 1.00 22.13 C ATOM 187 ND1 HIS A 13 1.768 0.009 -29.975 1.00 73.15 N ATOM 188 CD2 HIS A 13 -0.062 1.197 -30.052 1.00 14.22 C ATOM 189 CE1 HIS A 13 0.788 -0.805 -30.326 1.00 40.25 C ATOM 190 NE2 HIS A 13 -0.333 -0.109 -30.379 1.00 51.45 N ATOM 0 H HIS A 13 0.556 4.367 -29.347 1.00 31.21 H new ATOM 0 HA HIS A 13 1.211 2.355 -27.445 1.00 65.45 H new ATOM 0 HB2 HIS A 13 2.099 3.188 -30.191 1.00 43.22 H new ATOM 0 HB3 HIS A 13 3.145 2.113 -29.286 1.00 43.22 H new ATOM 0 HD2 HIS A 13 -0.775 2.007 -30.007 1.00 14.22 H new ATOM 0 HE1 HIS A 13 0.887 -1.860 -30.534 1.00 40.25 H new ATOM 0 HE2 HIS A 13 -1.251 -0.481 -30.623 1.00 51.45 H new ATOM 198 N HIS A 14 3.056 5.008 -27.507 1.00 44.33 N ATOM 199 CA HIS A 14 4.172 5.696 -26.867 1.00 13.23 C ATOM 200 C HIS A 14 4.129 5.508 -25.353 1.00 52.32 C ATOM 201 O HIS A 14 5.155 5.592 -24.679 1.00 62.35 O ATOM 202 CB HIS A 14 4.143 7.186 -27.208 1.00 44.24 C ATOM 203 CG HIS A 14 5.495 7.831 -27.189 1.00 61.14 C ATOM 204 ND1 HIS A 14 5.814 8.887 -26.362 1.00 31.32 N ATOM 205 CD2 HIS A 14 6.614 7.562 -27.902 1.00 2.20 C ATOM 206 CE1 HIS A 14 7.070 9.241 -26.567 1.00 71.23 C ATOM 207 NE2 HIS A 14 7.578 8.452 -27.497 1.00 3.20 N ATOM 0 H HIS A 14 2.448 5.613 -28.059 1.00 44.33 H new ATOM 0 HA HIS A 14 5.098 5.263 -27.244 1.00 13.23 H new ATOM 0 HB2 HIS A 14 3.701 7.316 -28.196 1.00 44.24 H new ATOM 0 HB3 HIS A 14 3.494 7.700 -26.499 1.00 44.24 H new ATOM 0 HD2 HIS A 14 6.727 6.791 -28.650 1.00 2.20 H new ATOM 0 HE1 HIS A 14 7.592 10.039 -26.061 1.00 71.23 H new ATOM 0 HE2 HIS A 14 8.532 8.497 -27.856 1.00 3.20 H new ATOM 215 N GLN A 15 2.935 5.255 -24.827 1.00 11.42 N ATOM 216 CA GLN A 15 2.759 5.058 -23.393 1.00 22.51 C ATOM 217 C GLN A 15 3.256 3.680 -22.969 1.00 24.54 C ATOM 218 O GLN A 15 3.301 3.363 -21.780 1.00 25.33 O ATOM 219 CB GLN A 15 1.287 5.222 -23.011 1.00 22.34 C ATOM 220 CG GLN A 15 0.476 3.943 -23.149 1.00 4.20 C ATOM 221 CD GLN A 15 -1.018 4.198 -23.157 1.00 20.11 C ATOM 222 OE1 GLN A 15 -1.464 5.345 -23.183 1.00 43.44 O ATOM 223 NE2 GLN A 15 -1.802 3.126 -23.134 1.00 45.12 N ATOM 0 H GLN A 15 2.076 5.182 -25.372 1.00 11.42 H new ATOM 0 HA GLN A 15 3.348 5.813 -22.873 1.00 22.51 H new ATOM 0 HB2 GLN A 15 1.225 5.573 -21.981 1.00 22.34 H new ATOM 0 HB3 GLN A 15 0.841 5.994 -23.638 1.00 22.34 H new ATOM 0 HG2 GLN A 15 0.759 3.435 -24.071 1.00 4.20 H new ATOM 0 HG3 GLN A 15 0.722 3.271 -22.327 1.00 4.20 H new ATOM 0 HE21 GLN A 15 -1.390 2.193 -23.113 1.00 45.12 H new ATOM 0 HE22 GLN A 15 -2.816 3.236 -23.138 1.00 45.12 H new ATOM 232 N LYS A 16 3.629 2.863 -23.948 1.00 73.13 N ATOM 233 CA LYS A 16 4.124 1.518 -23.678 1.00 12.42 C ATOM 234 C LYS A 16 5.246 1.549 -22.646 1.00 3.55 C ATOM 235 O LYS A 16 5.489 0.564 -21.947 1.00 14.31 O ATOM 236 CB LYS A 16 4.622 0.867 -24.970 1.00 23.34 C ATOM 237 CG LYS A 16 5.079 -0.571 -24.789 1.00 10.42 C ATOM 238 CD LYS A 16 3.936 -1.467 -24.343 1.00 72.04 C ATOM 239 CE LYS A 16 4.071 -1.856 -22.879 1.00 73.43 C ATOM 240 NZ LYS A 16 3.508 -3.209 -22.611 1.00 1.22 N ATOM 0 H LYS A 16 3.598 3.109 -24.937 1.00 73.13 H new ATOM 0 HA LYS A 16 3.300 0.928 -23.276 1.00 12.42 H new ATOM 0 HB2 LYS A 16 3.824 0.895 -25.712 1.00 23.34 H new ATOM 0 HB3 LYS A 16 5.449 1.455 -25.368 1.00 23.34 H new ATOM 0 HG2 LYS A 16 5.490 -0.944 -25.727 1.00 10.42 H new ATOM 0 HG3 LYS A 16 5.881 -0.609 -24.052 1.00 10.42 H new ATOM 0 HD2 LYS A 16 2.988 -0.953 -24.498 1.00 72.04 H new ATOM 0 HD3 LYS A 16 3.915 -2.366 -24.959 1.00 72.04 H new ATOM 0 HE2 LYS A 16 5.123 -1.837 -22.594 1.00 73.43 H new ATOM 0 HE3 LYS A 16 3.559 -1.120 -22.259 1.00 73.43 H new ATOM 0 HZ1 LYS A 16 3.619 -3.438 -21.603 1.00 1.22 H new ATOM 0 HZ2 LYS A 16 2.498 -3.220 -22.859 1.00 1.22 H new ATOM 0 HZ3 LYS A 16 4.013 -3.915 -23.184 1.00 1.22 H new ATOM 254 N LEU A 17 5.928 2.686 -22.553 1.00 54.12 N ATOM 255 CA LEU A 17 7.024 2.846 -21.604 1.00 41.14 C ATOM 256 C LEU A 17 6.556 2.570 -20.179 1.00 54.32 C ATOM 257 O LEU A 17 7.361 2.278 -19.295 1.00 41.13 O ATOM 258 CB LEU A 17 7.604 4.258 -21.698 1.00 41.45 C ATOM 259 CG LEU A 17 8.323 4.773 -20.451 1.00 12.31 C ATOM 260 CD1 LEU A 17 9.441 5.729 -20.836 1.00 3.35 C ATOM 261 CD2 LEU A 17 7.338 5.452 -19.510 1.00 41.42 C ATOM 0 H LEU A 17 5.741 3.511 -23.124 1.00 54.12 H new ATOM 0 HA LEU A 17 7.800 2.123 -21.858 1.00 41.14 H new ATOM 0 HB2 LEU A 17 8.303 4.287 -22.534 1.00 41.45 H new ATOM 0 HB3 LEU A 17 6.794 4.947 -21.936 1.00 41.45 H new ATOM 0 HG LEU A 17 8.764 3.922 -19.931 1.00 12.31 H new ATOM 0 HD11 LEU A 17 9.941 6.085 -19.936 1.00 3.35 H new ATOM 0 HD12 LEU A 17 10.160 5.211 -21.470 1.00 3.35 H new ATOM 0 HD13 LEU A 17 9.024 6.577 -21.379 1.00 3.35 H new ATOM 0 HD21 LEU A 17 7.867 5.812 -18.628 1.00 41.42 H new ATOM 0 HD22 LEU A 17 6.868 6.293 -20.020 1.00 41.42 H new ATOM 0 HD23 LEU A 17 6.572 4.738 -19.207 1.00 41.42 H new ATOM 273 N VAL A 18 5.247 2.663 -19.963 1.00 42.15 N ATOM 274 CA VAL A 18 4.670 2.420 -18.647 1.00 5.45 C ATOM 275 C VAL A 18 5.061 1.044 -18.121 1.00 30.32 C ATOM 276 O VAL A 18 5.009 0.789 -16.917 1.00 73.04 O ATOM 277 CB VAL A 18 3.134 2.529 -18.678 1.00 4.12 C ATOM 278 CG1 VAL A 18 2.548 1.531 -19.665 1.00 23.13 C ATOM 279 CG2 VAL A 18 2.557 2.317 -17.286 1.00 43.34 C ATOM 0 H VAL A 18 4.567 2.905 -20.683 1.00 42.15 H new ATOM 0 HA VAL A 18 5.067 3.186 -17.981 1.00 5.45 H new ATOM 0 HB VAL A 18 2.864 3.532 -19.009 1.00 4.12 H new ATOM 0 HG11 VAL A 18 1.462 1.622 -19.673 1.00 23.13 H new ATOM 0 HG12 VAL A 18 2.937 1.735 -20.663 1.00 23.13 H new ATOM 0 HG13 VAL A 18 2.825 0.520 -19.367 1.00 23.13 H new ATOM 0 HG21 VAL A 18 1.471 2.397 -17.326 1.00 43.34 H new ATOM 0 HG22 VAL A 18 2.834 1.327 -16.924 1.00 43.34 H new ATOM 0 HG23 VAL A 18 2.952 3.075 -16.609 1.00 43.34 H new ATOM 289 N PHE A 19 5.453 0.158 -19.031 1.00 1.31 N ATOM 290 CA PHE A 19 5.853 -1.194 -18.659 1.00 74.14 C ATOM 291 C PHE A 19 6.864 -1.168 -17.517 1.00 41.02 C ATOM 292 O PHE A 19 6.925 -2.092 -16.706 1.00 22.02 O ATOM 293 CB PHE A 19 6.448 -1.923 -19.866 1.00 51.51 C ATOM 294 CG PHE A 19 7.891 -1.589 -20.116 1.00 12.21 C ATOM 295 CD1 PHE A 19 8.251 -0.355 -20.634 1.00 73.32 C ATOM 296 CD2 PHE A 19 8.887 -2.509 -19.833 1.00 4.01 C ATOM 297 CE1 PHE A 19 9.578 -0.045 -20.865 1.00 13.21 C ATOM 298 CE2 PHE A 19 10.216 -2.204 -20.061 1.00 71.00 C ATOM 299 CZ PHE A 19 10.561 -0.971 -20.579 1.00 5.02 C ATOM 0 H PHE A 19 5.502 0.352 -20.031 1.00 1.31 H new ATOM 0 HA PHE A 19 4.965 -1.729 -18.322 1.00 74.14 H new ATOM 0 HB2 PHE A 19 6.353 -2.998 -19.714 1.00 51.51 H new ATOM 0 HB3 PHE A 19 5.867 -1.674 -20.754 1.00 51.51 H new ATOM 0 HD1 PHE A 19 7.486 0.373 -20.860 1.00 73.32 H new ATOM 0 HD2 PHE A 19 8.622 -3.475 -19.430 1.00 4.01 H new ATOM 0 HE1 PHE A 19 9.845 0.920 -21.269 1.00 13.21 H new ATOM 0 HE2 PHE A 19 10.984 -2.929 -19.834 1.00 71.00 H new ATOM 0 HZ PHE A 19 11.598 -0.732 -20.760 1.00 5.02 H new ATOM 309 N PHE A 20 7.657 -0.103 -17.461 1.00 53.20 N ATOM 310 CA PHE A 20 8.667 0.044 -16.420 1.00 1.21 C ATOM 311 C PHE A 20 8.057 -0.163 -15.037 1.00 20.13 C ATOM 312 O PHE A 20 8.730 -0.615 -14.111 1.00 62.11 O ATOM 313 CB PHE A 20 9.316 1.427 -16.501 1.00 43.43 C ATOM 314 CG PHE A 20 8.551 2.493 -15.770 1.00 31.21 C ATOM 315 CD1 PHE A 20 7.291 2.877 -16.199 1.00 51.52 C ATOM 316 CD2 PHE A 20 9.091 3.109 -14.653 1.00 1.23 C ATOM 317 CE1 PHE A 20 6.585 3.858 -15.528 1.00 50.13 C ATOM 318 CE2 PHE A 20 8.390 4.090 -13.977 1.00 55.25 C ATOM 319 CZ PHE A 20 7.134 4.464 -14.415 1.00 43.44 C ATOM 0 H PHE A 20 7.619 0.671 -18.124 1.00 53.20 H new ATOM 0 HA PHE A 20 9.430 -0.718 -16.579 1.00 1.21 H new ATOM 0 HB2 PHE A 20 10.325 1.370 -16.092 1.00 43.43 H new ATOM 0 HB3 PHE A 20 9.412 1.714 -17.548 1.00 43.43 H new ATOM 0 HD1 PHE A 20 6.855 2.405 -17.067 1.00 51.52 H new ATOM 0 HD2 PHE A 20 10.072 2.819 -14.306 1.00 1.23 H new ATOM 0 HE1 PHE A 20 5.605 4.150 -15.874 1.00 50.13 H new ATOM 0 HE2 PHE A 20 8.823 4.563 -13.108 1.00 55.25 H new ATOM 0 HZ PHE A 20 6.583 5.229 -13.888 1.00 43.44 H new ATOM 329 N ALA A 21 6.778 0.172 -14.905 1.00 33.33 N ATOM 330 CA ALA A 21 6.076 0.021 -13.636 1.00 53.42 C ATOM 331 C ALA A 21 5.358 -1.322 -13.562 1.00 12.12 C ATOM 332 O ALA A 21 5.107 -1.842 -12.475 1.00 54.22 O ATOM 333 CB ALA A 21 5.087 1.162 -13.442 1.00 23.34 C ATOM 0 H ALA A 21 6.207 0.550 -15.661 1.00 33.33 H new ATOM 0 HA ALA A 21 6.814 0.053 -12.834 1.00 53.42 H new ATOM 0 HB1 ALA A 21 4.570 1.037 -12.491 1.00 23.34 H new ATOM 0 HB2 ALA A 21 5.622 2.111 -13.442 1.00 23.34 H new ATOM 0 HB3 ALA A 21 4.360 1.155 -14.254 1.00 23.34 H new ATOM 339 N GLU A 22 5.030 -1.878 -14.724 1.00 51.31 N ATOM 340 CA GLU A 22 4.339 -3.160 -14.789 1.00 21.21 C ATOM 341 C GLU A 22 5.306 -4.313 -14.534 1.00 43.31 C ATOM 342 O GLU A 22 4.906 -5.383 -14.076 1.00 64.21 O ATOM 343 CB GLU A 22 3.668 -3.335 -16.153 1.00 23.00 C ATOM 344 CG GLU A 22 2.611 -4.426 -16.176 1.00 12.11 C ATOM 345 CD GLU A 22 2.409 -5.014 -17.559 1.00 23.10 C ATOM 346 OE1 GLU A 22 2.652 -4.295 -18.551 1.00 34.50 O ATOM 347 OE2 GLU A 22 2.009 -6.194 -17.649 1.00 3.23 O ATOM 0 H GLU A 22 5.232 -1.461 -15.633 1.00 51.31 H new ATOM 0 HA GLU A 22 3.574 -3.171 -14.012 1.00 21.21 H new ATOM 0 HB2 GLU A 22 3.210 -2.391 -16.447 1.00 23.00 H new ATOM 0 HB3 GLU A 22 4.431 -3.564 -16.897 1.00 23.00 H new ATOM 0 HG2 GLU A 22 2.898 -5.220 -15.486 1.00 12.11 H new ATOM 0 HG3 GLU A 22 1.666 -4.019 -15.817 1.00 12.11 H new ATOM 354 N ASP A 23 6.580 -4.085 -14.835 1.00 22.33 N ATOM 355 CA ASP A 23 7.606 -5.103 -14.638 1.00 74.53 C ATOM 356 C ASP A 23 8.408 -4.829 -13.370 1.00 70.12 C ATOM 357 O ASP A 23 9.616 -5.063 -13.324 1.00 73.43 O ATOM 358 CB ASP A 23 8.541 -5.156 -15.847 1.00 50.53 C ATOM 359 CG ASP A 23 9.209 -6.507 -16.004 1.00 63.24 C ATOM 360 OD1 ASP A 23 8.552 -7.530 -15.720 1.00 24.12 O ATOM 361 OD2 ASP A 23 10.390 -6.542 -16.411 1.00 72.12 O ATOM 0 H ASP A 23 6.927 -3.205 -15.216 1.00 22.33 H new ATOM 0 HA ASP A 23 7.110 -6.067 -14.530 1.00 74.53 H new ATOM 0 HB2 ASP A 23 7.975 -4.927 -16.750 1.00 50.53 H new ATOM 0 HB3 ASP A 23 9.305 -4.386 -15.745 1.00 50.53 H new ATOM 366 N VAL A 24 7.729 -4.330 -12.342 1.00 54.15 N ATOM 367 CA VAL A 24 8.378 -4.023 -11.073 1.00 73.35 C ATOM 368 C VAL A 24 8.593 -5.286 -10.247 1.00 62.22 C ATOM 369 O VAL A 24 9.516 -5.361 -9.437 1.00 14.54 O ATOM 370 CB VAL A 24 7.552 -3.018 -10.249 1.00 33.21 C ATOM 371 CG1 VAL A 24 7.547 -1.653 -10.920 1.00 30.11 C ATOM 372 CG2 VAL A 24 6.133 -3.530 -10.052 1.00 53.24 C ATOM 0 H VAL A 24 6.729 -4.130 -12.363 1.00 54.15 H new ATOM 0 HA VAL A 24 9.345 -3.579 -11.311 1.00 73.35 H new ATOM 0 HB VAL A 24 8.015 -2.912 -9.268 1.00 33.21 H new ATOM 0 HG11 VAL A 24 6.958 -0.956 -10.323 1.00 30.11 H new ATOM 0 HG12 VAL A 24 8.570 -1.285 -11.004 1.00 30.11 H new ATOM 0 HG13 VAL A 24 7.109 -1.738 -11.915 1.00 30.11 H new ATOM 0 HG21 VAL A 24 5.563 -2.807 -9.468 1.00 53.24 H new ATOM 0 HG22 VAL A 24 5.657 -3.667 -11.023 1.00 53.24 H new ATOM 0 HG23 VAL A 24 6.160 -4.483 -9.524 1.00 53.24 H new ATOM 382 N GLY A 25 7.735 -6.279 -10.459 1.00 34.30 N ATOM 383 CA GLY A 25 7.848 -7.527 -9.726 1.00 41.14 C ATOM 384 C GLY A 25 8.496 -8.624 -10.547 1.00 62.22 C ATOM 385 O GLY A 25 8.216 -8.766 -11.737 1.00 60.24 O ATOM 0 H GLY A 25 6.964 -6.242 -11.125 1.00 34.30 H new ATOM 0 HA2 GLY A 25 8.432 -7.362 -8.821 1.00 41.14 H new ATOM 0 HA3 GLY A 25 6.856 -7.851 -9.411 1.00 41.14 H new ATOM 389 N SER A 26 9.366 -9.402 -9.911 1.00 5.42 N ATOM 390 CA SER A 26 10.061 -10.489 -10.591 1.00 54.53 C ATOM 391 C SER A 26 9.343 -11.816 -10.367 1.00 23.13 C ATOM 392 O SER A 26 8.761 -12.048 -9.308 1.00 50.02 O ATOM 393 CB SER A 26 11.506 -10.587 -10.098 1.00 54.23 C ATOM 394 OG SER A 26 12.343 -11.166 -11.084 1.00 75.13 O ATOM 0 H SER A 26 9.607 -9.300 -8.925 1.00 5.42 H new ATOM 0 HA SER A 26 10.064 -10.273 -11.659 1.00 54.53 H new ATOM 0 HB2 SER A 26 11.874 -9.594 -9.842 1.00 54.23 H new ATOM 0 HB3 SER A 26 11.543 -11.186 -9.188 1.00 54.23 H new ATOM 0 HG SER A 26 13.261 -11.216 -10.745 1.00 75.13 H new ATOM 400 N ASN A 27 9.391 -12.685 -11.372 1.00 15.52 N ATOM 401 CA ASN A 27 8.745 -13.989 -11.285 1.00 70.44 C ATOM 402 C ASN A 27 9.756 -15.074 -10.927 1.00 3.01 C ATOM 403 O ASN A 27 10.939 -14.795 -10.730 1.00 63.25 O ATOM 404 CB ASN A 27 8.061 -14.332 -12.611 1.00 2.04 C ATOM 405 CG ASN A 27 6.954 -13.356 -12.959 1.00 41.02 C ATOM 406 OD1 ASN A 27 6.209 -12.909 -12.088 1.00 15.33 O ATOM 407 ND2 ASN A 27 6.842 -13.021 -14.239 1.00 61.34 N ATOM 0 H ASN A 27 9.870 -12.509 -12.255 1.00 15.52 H new ATOM 0 HA ASN A 27 7.993 -13.943 -10.497 1.00 70.44 H new ATOM 0 HB2 ASN A 27 8.803 -14.335 -13.409 1.00 2.04 H new ATOM 0 HB3 ASN A 27 7.649 -15.340 -12.554 1.00 2.04 H new ATOM 0 HD21 ASN A 27 6.116 -12.368 -14.534 1.00 61.34 H new ATOM 0 HD22 ASN A 27 7.482 -13.416 -14.928 1.00 61.34 H new ATOM 414 N LYS A 28 9.283 -16.313 -10.844 1.00 14.43 N ATOM 415 CA LYS A 28 10.144 -17.441 -10.511 1.00 1.11 C ATOM 416 C LYS A 28 10.426 -18.293 -11.744 1.00 51.35 C ATOM 417 O LYS A 28 11.578 -18.594 -12.052 1.00 62.34 O ATOM 418 CB LYS A 28 9.497 -18.300 -9.422 1.00 54.32 C ATOM 419 CG LYS A 28 9.792 -17.819 -8.012 1.00 43.11 C ATOM 420 CD LYS A 28 9.072 -16.517 -7.704 1.00 75.21 C ATOM 421 CE LYS A 28 8.931 -16.299 -6.205 1.00 41.14 C ATOM 422 NZ LYS A 28 7.909 -15.263 -5.889 1.00 72.41 N ATOM 0 H LYS A 28 8.307 -16.561 -11.003 1.00 14.43 H new ATOM 0 HA LYS A 28 11.090 -17.046 -10.140 1.00 1.11 H new ATOM 0 HB2 LYS A 28 8.418 -18.312 -9.574 1.00 54.32 H new ATOM 0 HB3 LYS A 28 9.845 -19.327 -9.527 1.00 54.32 H new ATOM 0 HG2 LYS A 28 9.488 -18.582 -7.295 1.00 43.11 H new ATOM 0 HG3 LYS A 28 10.866 -17.679 -7.892 1.00 43.11 H new ATOM 0 HD2 LYS A 28 9.620 -15.684 -8.144 1.00 75.21 H new ATOM 0 HD3 LYS A 28 8.085 -16.528 -8.166 1.00 75.21 H new ATOM 0 HE2 LYS A 28 8.656 -17.239 -5.726 1.00 41.14 H new ATOM 0 HE3 LYS A 28 9.893 -15.999 -5.790 1.00 41.14 H new ATOM 0 HZ1 LYS A 28 7.843 -15.144 -4.858 1.00 72.41 H new ATOM 0 HZ2 LYS A 28 8.184 -14.360 -6.325 1.00 72.41 H new ATOM 0 HZ3 LYS A 28 6.985 -15.561 -6.263 1.00 72.41 H new ATOM 436 N GLY A 29 9.365 -18.676 -12.448 1.00 61.53 N ATOM 437 CA GLY A 29 9.520 -19.489 -13.641 1.00 44.50 C ATOM 438 C GLY A 29 8.742 -18.941 -14.821 1.00 3.42 C ATOM 439 O GLY A 29 9.311 -18.678 -15.880 1.00 61.31 O ATOM 0 H GLY A 29 8.401 -18.438 -12.214 1.00 61.53 H new ATOM 0 HA2 GLY A 29 10.577 -19.548 -13.902 1.00 44.50 H new ATOM 0 HA3 GLY A 29 9.187 -20.505 -13.430 1.00 44.50 H new ATOM 443 N ALA A 30 7.437 -18.769 -14.639 1.00 1.35 N ATOM 444 CA ALA A 30 6.580 -18.248 -15.696 1.00 60.35 C ATOM 445 C ALA A 30 6.662 -19.117 -16.947 1.00 31.53 C ATOM 446 O ALA A 30 6.625 -18.612 -18.069 1.00 5.21 O ATOM 447 CB ALA A 30 6.959 -16.812 -16.024 1.00 43.33 C ATOM 0 H ALA A 30 6.950 -18.983 -13.769 1.00 1.35 H new ATOM 0 HA ALA A 30 5.551 -18.268 -15.338 1.00 60.35 H new ATOM 0 HB1 ALA A 30 6.310 -16.436 -16.815 1.00 43.33 H new ATOM 0 HB2 ALA A 30 6.843 -16.193 -15.135 1.00 43.33 H new ATOM 0 HB3 ALA A 30 7.996 -16.777 -16.358 1.00 43.33 H new ATOM 453 N ILE A 31 6.773 -20.426 -16.746 1.00 22.25 N ATOM 454 CA ILE A 31 6.860 -21.365 -17.857 1.00 52.23 C ATOM 455 C ILE A 31 5.667 -21.216 -18.796 1.00 65.42 C ATOM 456 O ILE A 31 5.761 -21.516 -19.987 1.00 22.32 O ATOM 457 CB ILE A 31 6.930 -22.821 -17.361 1.00 13.14 C ATOM 458 CG1 ILE A 31 5.686 -23.162 -16.538 1.00 32.33 C ATOM 459 CG2 ILE A 31 8.191 -23.040 -16.539 1.00 64.44 C ATOM 460 CD1 ILE A 31 5.607 -24.619 -16.137 1.00 5.33 C ATOM 0 H ILE A 31 6.805 -20.860 -15.824 1.00 22.25 H new ATOM 0 HA ILE A 31 7.777 -21.131 -18.397 1.00 52.23 H new ATOM 0 HB ILE A 31 6.964 -23.483 -18.226 1.00 13.14 H new ATOM 0 HG12 ILE A 31 5.674 -22.545 -15.639 1.00 32.33 H new ATOM 0 HG13 ILE A 31 4.797 -22.903 -17.114 1.00 32.33 H new ATOM 0 HG21 ILE A 31 8.226 -24.074 -16.195 1.00 64.44 H new ATOM 0 HG22 ILE A 31 9.067 -22.832 -17.154 1.00 64.44 H new ATOM 0 HG23 ILE A 31 8.185 -22.372 -15.678 1.00 64.44 H new ATOM 0 HD11 ILE A 31 4.700 -24.788 -15.556 1.00 5.33 H new ATOM 0 HD12 ILE A 31 5.587 -25.242 -17.031 1.00 5.33 H new ATOM 0 HD13 ILE A 31 6.477 -24.878 -15.534 1.00 5.33 H new ATOM 472 N ILE A 32 4.548 -20.750 -18.253 1.00 20.41 N ATOM 473 CA ILE A 32 3.338 -20.559 -19.043 1.00 21.32 C ATOM 474 C ILE A 32 3.505 -19.415 -20.036 1.00 44.25 C ATOM 475 O ILE A 32 2.970 -19.456 -21.143 1.00 73.32 O ATOM 476 CB ILE A 32 2.120 -20.271 -18.146 1.00 33.42 C ATOM 477 CG1 ILE A 32 1.950 -21.382 -17.107 1.00 2.32 C ATOM 478 CG2 ILE A 32 0.862 -20.132 -18.990 1.00 13.22 C ATOM 479 CD1 ILE A 32 0.921 -21.064 -16.045 1.00 53.31 C ATOM 0 H ILE A 32 4.454 -20.498 -17.269 1.00 20.41 H new ATOM 0 HA ILE A 32 3.167 -21.488 -19.587 1.00 21.32 H new ATOM 0 HB ILE A 32 2.288 -19.331 -17.621 1.00 33.42 H new ATOM 0 HG12 ILE A 32 1.663 -22.303 -17.615 1.00 2.32 H new ATOM 0 HG13 ILE A 32 2.910 -21.569 -16.626 1.00 2.32 H new ATOM 0 HG21 ILE A 32 0.010 -19.929 -18.342 1.00 13.22 H new ATOM 0 HG22 ILE A 32 0.986 -19.310 -19.695 1.00 13.22 H new ATOM 0 HG23 ILE A 32 0.688 -21.058 -19.539 1.00 13.22 H new ATOM 0 HD11 ILE A 32 0.854 -21.895 -15.343 1.00 53.31 H new ATOM 0 HD12 ILE A 32 1.217 -20.161 -15.511 1.00 53.31 H new ATOM 0 HD13 ILE A 32 -0.050 -20.906 -16.515 1.00 53.31 H new ATOM 491 N GLY A 33 4.255 -18.393 -19.634 1.00 12.05 N ATOM 492 CA GLY A 33 4.481 -17.252 -20.501 1.00 3.32 C ATOM 493 C GLY A 33 5.750 -17.388 -21.319 1.00 3.24 C ATOM 494 O GLY A 33 6.846 -17.113 -20.828 1.00 44.13 O ATOM 0 H GLY A 33 4.710 -18.335 -18.723 1.00 12.05 H new ATOM 0 HA2 GLY A 33 3.630 -17.136 -21.172 1.00 3.32 H new ATOM 0 HA3 GLY A 33 4.537 -16.346 -19.897 1.00 3.32 H new ATOM 498 N LEU A 34 5.604 -17.815 -22.568 1.00 40.51 N ATOM 499 CA LEU A 34 6.748 -17.989 -23.456 1.00 43.51 C ATOM 500 C LEU A 34 7.479 -16.667 -23.667 1.00 45.35 C ATOM 501 O LEU A 34 8.707 -16.609 -23.610 1.00 24.34 O ATOM 502 CB LEU A 34 6.293 -18.553 -24.803 1.00 33.44 C ATOM 503 CG LEU A 34 7.315 -19.409 -25.552 1.00 52.42 C ATOM 504 CD1 LEU A 34 8.559 -18.595 -25.872 1.00 25.33 C ATOM 505 CD2 LEU A 34 7.676 -20.643 -24.739 1.00 4.01 C ATOM 0 H LEU A 34 4.704 -18.047 -22.989 1.00 40.51 H new ATOM 0 HA LEU A 34 7.436 -18.693 -22.988 1.00 43.51 H new ATOM 0 HB2 LEU A 34 5.397 -19.152 -24.639 1.00 33.44 H new ATOM 0 HB3 LEU A 34 6.006 -17.720 -25.445 1.00 33.44 H new ATOM 0 HG LEU A 34 6.869 -19.736 -26.491 1.00 52.42 H new ATOM 0 HD11 LEU A 34 9.276 -19.220 -26.405 1.00 25.33 H new ATOM 0 HD12 LEU A 34 8.286 -17.743 -26.495 1.00 25.33 H new ATOM 0 HD13 LEU A 34 9.008 -18.237 -24.945 1.00 25.33 H new ATOM 0 HD21 LEU A 34 8.404 -21.240 -25.288 1.00 4.01 H new ATOM 0 HD22 LEU A 34 8.103 -20.337 -23.784 1.00 4.01 H new ATOM 0 HD23 LEU A 34 6.779 -21.237 -24.562 1.00 4.01 H new ATOM 517 N MET A 35 6.716 -15.606 -23.911 1.00 20.44 N ATOM 518 CA MET A 35 7.292 -14.284 -24.127 1.00 33.10 C ATOM 519 C MET A 35 6.567 -13.232 -23.293 1.00 73.42 C ATOM 520 O MET A 35 5.384 -13.379 -22.983 1.00 4.23 O ATOM 521 CB MET A 35 7.225 -13.912 -25.609 1.00 52.43 C ATOM 522 CG MET A 35 5.807 -13.817 -26.149 1.00 12.44 C ATOM 523 SD MET A 35 5.197 -15.391 -26.780 1.00 60.43 S ATOM 524 CE MET A 35 5.512 -15.198 -28.533 1.00 32.01 C ATOM 0 H MET A 35 5.698 -15.636 -23.964 1.00 20.44 H new ATOM 0 HA MET A 35 8.336 -14.314 -23.814 1.00 33.10 H new ATOM 0 HB2 MET A 35 7.726 -12.956 -25.758 1.00 52.43 H new ATOM 0 HB3 MET A 35 7.776 -14.654 -26.187 1.00 52.43 H new ATOM 0 HG2 MET A 35 5.144 -13.466 -25.358 1.00 12.44 H new ATOM 0 HG3 MET A 35 5.775 -13.074 -26.946 1.00 12.44 H new ATOM 0 HE1 MET A 35 5.187 -16.094 -29.062 1.00 32.01 H new ATOM 0 HE2 MET A 35 4.962 -14.335 -28.909 1.00 32.01 H new ATOM 0 HE3 MET A 35 6.579 -15.047 -28.696 1.00 32.01 H new ATOM 534 N VAL A 36 7.283 -12.172 -22.933 1.00 71.02 N ATOM 535 CA VAL A 36 6.707 -11.096 -22.136 1.00 3.50 C ATOM 536 C VAL A 36 7.207 -9.735 -22.607 1.00 45.33 C ATOM 537 O VAL A 36 8.323 -9.612 -23.112 1.00 73.20 O ATOM 538 CB VAL A 36 7.041 -11.264 -20.642 1.00 11.53 C ATOM 539 CG1 VAL A 36 6.454 -12.560 -20.106 1.00 31.42 C ATOM 540 CG2 VAL A 36 8.546 -11.220 -20.424 1.00 51.11 C ATOM 0 H VAL A 36 8.263 -12.035 -23.181 1.00 71.02 H new ATOM 0 HA VAL A 36 5.626 -11.148 -22.267 1.00 3.50 H new ATOM 0 HB VAL A 36 6.593 -10.436 -20.092 1.00 11.53 H new ATOM 0 HG11 VAL A 36 6.700 -12.661 -19.049 1.00 31.42 H new ATOM 0 HG12 VAL A 36 5.371 -12.546 -20.226 1.00 31.42 H new ATOM 0 HG13 VAL A 36 6.869 -13.403 -20.658 1.00 31.42 H new ATOM 0 HG21 VAL A 36 8.764 -11.340 -19.363 1.00 51.11 H new ATOM 0 HG22 VAL A 36 9.019 -12.026 -20.985 1.00 51.11 H new ATOM 0 HG23 VAL A 36 8.936 -10.262 -20.768 1.00 51.11 H new ATOM 550 N GLY A 37 6.374 -8.713 -22.438 1.00 51.43 N ATOM 551 CA GLY A 37 6.749 -7.373 -22.851 1.00 63.02 C ATOM 552 C GLY A 37 7.429 -6.594 -21.743 1.00 2.21 C ATOM 553 O GLY A 37 8.122 -5.611 -22.001 1.00 2.43 O ATOM 0 H GLY A 37 5.446 -8.789 -22.022 1.00 51.43 H new ATOM 0 HA2 GLY A 37 7.417 -7.434 -23.710 1.00 63.02 H new ATOM 0 HA3 GLY A 37 5.859 -6.834 -23.177 1.00 63.02 H new ATOM 557 N GLY A 38 7.229 -7.033 -20.504 1.00 23.11 N ATOM 558 CA GLY A 38 7.834 -6.357 -19.371 1.00 34.33 C ATOM 559 C GLY A 38 9.344 -6.291 -19.474 1.00 4.34 C ATOM 560 O GLY A 38 9.981 -5.451 -18.838 1.00 11.54 O ATOM 0 H GLY A 38 6.659 -7.844 -20.265 1.00 23.11 H new ATOM 0 HA2 GLY A 38 7.433 -5.346 -19.299 1.00 34.33 H new ATOM 0 HA3 GLY A 38 7.558 -6.875 -18.453 1.00 34.33 H new ATOM 564 N VAL A 39 9.921 -7.180 -20.276 1.00 22.03 N ATOM 565 CA VAL A 39 11.367 -7.219 -20.459 1.00 61.43 C ATOM 566 C VAL A 39 11.772 -6.564 -21.775 1.00 21.31 C ATOM 567 O VAL A 39 12.890 -6.069 -21.916 1.00 43.01 O ATOM 568 CB VAL A 39 11.897 -8.665 -20.434 1.00 71.51 C ATOM 569 CG1 VAL A 39 11.563 -9.334 -19.109 1.00 2.41 C ATOM 570 CG2 VAL A 39 11.329 -9.461 -21.600 1.00 13.04 C ATOM 0 H VAL A 39 9.409 -7.883 -20.809 1.00 22.03 H new ATOM 0 HA VAL A 39 11.806 -6.664 -19.630 1.00 61.43 H new ATOM 0 HB VAL A 39 12.982 -8.637 -20.536 1.00 71.51 H new ATOM 0 HG11 VAL A 39 11.945 -10.355 -19.110 1.00 2.41 H new ATOM 0 HG12 VAL A 39 12.022 -8.775 -18.293 1.00 2.41 H new ATOM 0 HG13 VAL A 39 10.482 -9.352 -18.973 1.00 2.41 H new ATOM 0 HG21 VAL A 39 11.714 -10.480 -21.567 1.00 13.04 H new ATOM 0 HG22 VAL A 39 10.241 -9.482 -21.531 1.00 13.04 H new ATOM 0 HG23 VAL A 39 11.624 -8.992 -22.539 1.00 13.04 H new ATOM 580 N VAL A 40 10.855 -6.565 -22.737 1.00 13.41 N ATOM 581 CA VAL A 40 11.115 -5.969 -24.042 1.00 1.42 C ATOM 582 C VAL A 40 10.554 -4.553 -24.121 1.00 65.13 C ATOM 583 O VAL A 40 9.354 -4.340 -23.954 1.00 51.40 O ATOM 584 CB VAL A 40 10.507 -6.814 -25.176 1.00 71.35 C ATOM 585 CG1 VAL A 40 10.848 -6.214 -26.532 1.00 13.32 C ATOM 586 CG2 VAL A 40 10.990 -8.254 -25.085 1.00 42.23 C ATOM 0 H VAL A 40 9.925 -6.972 -22.637 1.00 13.41 H new ATOM 0 HA VAL A 40 12.198 -5.935 -24.165 1.00 1.42 H new ATOM 0 HB VAL A 40 9.423 -6.810 -25.066 1.00 71.35 H new ATOM 0 HG11 VAL A 40 10.410 -6.825 -27.321 1.00 13.32 H new ATOM 0 HG12 VAL A 40 10.448 -5.202 -26.593 1.00 13.32 H new ATOM 0 HG13 VAL A 40 11.931 -6.185 -26.655 1.00 13.32 H new ATOM 0 HG21 VAL A 40 10.550 -8.837 -25.894 1.00 42.23 H new ATOM 0 HG22 VAL A 40 12.077 -8.279 -25.168 1.00 42.23 H new ATOM 0 HG23 VAL A 40 10.690 -8.679 -24.127 1.00 42.23 H new