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= -0.117 X(o=-0.12,f=0) USER MOD Single : A 8 SER OG : rot 37:sc= 1.07 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0847 X(o=-0.085,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.035) USER MOD Single : A 15 GLN : amide:sc= -2.38! C(o=-2.4!,f=-2.7!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 30:sc= 0.427 USER MOD Single : A 27 ASN : amide:sc= -0.0552 K(o=-0.055,f=0.52) 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 4.667 2.555 -7.279 1.00 1.11 N ATOM 24 CA GLU A 3 3.347 2.374 -7.870 1.00 54.53 C ATOM 25 C GLU A 3 3.228 3.146 -9.182 1.00 33.33 C ATOM 26 O GLU A 3 3.753 4.251 -9.314 1.00 52.45 O ATOM 27 CB GLU A 3 2.260 2.833 -6.896 1.00 12.32 C ATOM 28 CG GLU A 3 2.100 1.923 -5.690 1.00 0.13 C ATOM 29 CD GLU A 3 0.766 2.108 -4.992 1.00 63.42 C ATOM 30 OE1 GLU A 3 -0.277 2.015 -5.672 1.00 31.12 O ATOM 31 OE2 GLU A 3 0.767 2.344 -3.766 1.00 13.41 O ATOM 0 HA GLU A 3 3.213 1.313 -8.079 1.00 54.53 H new ATOM 0 HB2 GLU A 3 2.494 3.840 -6.552 1.00 12.32 H new ATOM 0 HB3 GLU A 3 1.309 2.890 -7.426 1.00 12.32 H new ATOM 0 HG2 GLU A 3 2.199 0.885 -6.007 1.00 0.13 H new ATOM 0 HG3 GLU A 3 2.906 2.118 -4.983 1.00 0.13 H new ATOM 38 N PHE A 4 2.534 2.554 -10.149 1.00 23.24 N ATOM 39 CA PHE A 4 2.347 3.183 -11.451 1.00 1.35 C ATOM 40 C PHE A 4 0.885 3.563 -11.666 1.00 0.21 C ATOM 41 O PHE A 4 0.452 3.794 -12.795 1.00 64.32 O ATOM 42 CB PHE A 4 2.812 2.245 -12.566 1.00 75.41 C ATOM 43 CG PHE A 4 1.882 1.089 -12.803 1.00 12.01 C ATOM 44 CD1 PHE A 4 1.852 0.016 -11.926 1.00 55.34 C ATOM 45 CD2 PHE A 4 1.038 1.076 -13.902 1.00 32.44 C ATOM 46 CE1 PHE A 4 0.998 -1.049 -12.143 1.00 15.44 C ATOM 47 CE2 PHE A 4 0.181 0.014 -14.123 1.00 23.53 C ATOM 48 CZ PHE A 4 0.160 -1.049 -13.241 1.00 65.53 C ATOM 0 H PHE A 4 2.092 1.640 -10.055 1.00 23.24 H new ATOM 0 HA PHE A 4 2.948 4.092 -11.477 1.00 1.35 H new ATOM 0 HB2 PHE A 4 2.914 2.814 -13.490 1.00 75.41 H new ATOM 0 HB3 PHE A 4 3.801 1.860 -12.318 1.00 75.41 H new ATOM 0 HD1 PHE A 4 2.503 0.012 -11.064 1.00 55.34 H new ATOM 0 HD2 PHE A 4 1.050 1.905 -14.594 1.00 32.44 H new ATOM 0 HE1 PHE A 4 0.986 -1.881 -11.454 1.00 15.44 H new ATOM 0 HE2 PHE A 4 -0.471 0.015 -14.984 1.00 23.53 H new ATOM 0 HZ PHE A 4 -0.511 -1.879 -13.410 1.00 65.53 H new ATOM 58 N ARG A 5 0.129 3.626 -10.574 1.00 63.45 N ATOM 59 CA ARG A 5 -1.284 3.975 -10.643 1.00 54.41 C ATOM 60 C ARG A 5 -1.473 5.489 -10.594 1.00 60.14 C ATOM 61 O ARG A 5 -1.686 6.065 -9.527 1.00 24.53 O ATOM 62 CB ARG A 5 -2.051 3.318 -9.494 1.00 3.01 C ATOM 63 CG ARG A 5 -2.569 1.928 -9.824 1.00 71.10 C ATOM 64 CD ARG A 5 -3.912 1.662 -9.162 1.00 11.30 C ATOM 65 NE ARG A 5 -5.030 2.063 -10.012 1.00 71.20 N ATOM 66 CZ ARG A 5 -5.439 1.365 -11.066 1.00 21.02 C ATOM 67 NH1 ARG A 5 -4.825 0.237 -11.397 1.00 51.40 N ATOM 68 NH2 ARG A 5 -6.464 1.795 -11.790 1.00 71.54 N ATOM 0 H ARG A 5 0.472 3.440 -9.632 1.00 63.45 H new ATOM 0 HA ARG A 5 -1.677 3.607 -11.591 1.00 54.41 H new ATOM 0 HB2 ARG A 5 -1.400 3.256 -8.622 1.00 3.01 H new ATOM 0 HB3 ARG A 5 -2.892 3.954 -9.219 1.00 3.01 H new ATOM 0 HG2 ARG A 5 -2.667 1.822 -10.904 1.00 71.10 H new ATOM 0 HG3 ARG A 5 -1.846 1.182 -9.495 1.00 71.10 H new ATOM 0 HD2 ARG A 5 -3.997 0.601 -8.928 1.00 11.30 H new ATOM 0 HD3 ARG A 5 -3.963 2.202 -8.217 1.00 11.30 H new ATOM 0 HE ARG A 5 -5.524 2.926 -9.784 1.00 71.20 H new ATOM 0 HH11 ARG A 5 -4.037 -0.097 -10.842 1.00 51.40 H new ATOM 0 HH12 ARG A 5 -5.141 -0.297 -12.207 1.00 51.40 H new ATOM 0 HH21 ARG A 5 -6.939 2.662 -11.538 1.00 71.54 H new ATOM 0 HH22 ARG A 5 -6.778 1.259 -12.599 1.00 71.54 H new ATOM 82 N HIS A 6 -1.393 6.128 -11.757 1.00 70.23 N ATOM 83 CA HIS A 6 -1.555 7.575 -11.847 1.00 61.44 C ATOM 84 C HIS A 6 -2.655 7.937 -12.841 1.00 3.43 C ATOM 85 O HIS A 6 -2.939 7.182 -13.770 1.00 71.31 O ATOM 86 CB HIS A 6 -0.238 8.231 -12.264 1.00 15.42 C ATOM 87 CG HIS A 6 -0.132 9.669 -11.858 1.00 41.24 C ATOM 88 ND1 HIS A 6 0.543 10.085 -10.730 1.00 42.13 N ATOM 89 CD2 HIS A 6 -0.618 10.791 -12.439 1.00 14.11 C ATOM 90 CE1 HIS A 6 0.466 11.400 -10.634 1.00 0.45 C ATOM 91 NE2 HIS A 6 -0.233 11.853 -11.658 1.00 53.34 N ATOM 0 H HIS A 6 -1.217 5.667 -12.650 1.00 70.23 H new ATOM 0 HA HIS A 6 -1.842 7.947 -10.863 1.00 61.44 H new ATOM 0 HB2 HIS A 6 0.591 7.676 -11.825 1.00 15.42 H new ATOM 0 HB3 HIS A 6 -0.132 8.158 -13.346 1.00 15.42 H new ATOM 0 HD2 HIS A 6 -1.200 10.842 -13.347 1.00 14.11 H new ATOM 0 HE1 HIS A 6 0.901 12.003 -9.850 1.00 0.45 H new ATOM 0 HE2 HIS A 6 -0.452 12.833 -11.840 1.00 53.34 H new ATOM 99 N ASP A 7 -3.270 9.097 -12.637 1.00 44.24 N ATOM 100 CA ASP A 7 -4.338 9.560 -13.515 1.00 50.42 C ATOM 101 C ASP A 7 -3.896 9.525 -14.975 1.00 30.51 C ATOM 102 O ASP A 7 -3.052 10.314 -15.398 1.00 4.13 O ATOM 103 CB ASP A 7 -4.762 10.979 -13.133 1.00 15.13 C ATOM 104 CG ASP A 7 -5.141 11.095 -11.669 1.00 54.33 C ATOM 105 OD1 ASP A 7 -6.326 10.870 -11.344 1.00 24.01 O ATOM 106 OD2 ASP A 7 -4.254 11.412 -10.850 1.00 1.44 O ATOM 0 H ASP A 7 -3.047 9.733 -11.872 1.00 44.24 H new ATOM 0 HA ASP A 7 -5.189 8.889 -13.395 1.00 50.42 H new ATOM 0 HB2 ASP A 7 -3.947 11.670 -13.350 1.00 15.13 H new ATOM 0 HB3 ASP A 7 -5.609 11.281 -13.750 1.00 15.13 H new ATOM 111 N SER A 8 -4.472 8.602 -15.740 1.00 3.42 N ATOM 112 CA SER A 8 -4.134 8.460 -17.151 1.00 44.11 C ATOM 113 C SER A 8 -5.172 7.608 -17.875 1.00 44.01 C ATOM 114 O SER A 8 -5.617 6.583 -17.361 1.00 55.03 O ATOM 115 CB SER A 8 -2.746 7.834 -17.304 1.00 73.23 C ATOM 116 OG SER A 8 -1.734 8.825 -17.279 1.00 63.23 O ATOM 0 H SER A 8 -5.174 7.942 -15.406 1.00 3.42 H new ATOM 0 HA SER A 8 -4.128 9.453 -17.600 1.00 44.11 H new ATOM 0 HB2 SER A 8 -2.577 7.117 -16.501 1.00 73.23 H new ATOM 0 HB3 SER A 8 -2.695 7.281 -18.242 1.00 73.23 H new ATOM 0 HG SER A 8 -1.979 9.526 -16.640 1.00 63.23 H new ATOM 122 N GLY A 9 -5.552 8.041 -19.073 1.00 51.14 N ATOM 123 CA GLY A 9 -6.535 7.307 -19.850 1.00 4.53 C ATOM 124 C GLY A 9 -6.805 7.948 -21.196 1.00 53.34 C ATOM 125 O GLY A 9 -7.764 8.706 -21.350 1.00 22.21 O ATOM 0 H GLY A 9 -5.197 8.887 -19.520 1.00 51.14 H new ATOM 0 HA2 GLY A 9 -6.185 6.286 -20.001 1.00 4.53 H new ATOM 0 HA3 GLY A 9 -7.466 7.245 -19.287 1.00 4.53 H new ATOM 129 N TYR A 10 -5.959 7.646 -22.174 1.00 62.03 N ATOM 130 CA TYR A 10 -6.109 8.201 -23.514 1.00 41.22 C ATOM 131 C TYR A 10 -5.900 7.126 -24.576 1.00 61.11 C ATOM 132 O TYR A 10 -5.492 6.006 -24.269 1.00 13.43 O ATOM 133 CB TYR A 10 -5.117 9.345 -23.729 1.00 1.51 C ATOM 134 CG TYR A 10 -5.593 10.381 -24.722 1.00 41.23 C ATOM 135 CD1 TYR A 10 -6.706 11.169 -24.455 1.00 22.14 C ATOM 136 CD2 TYR A 10 -4.931 10.571 -25.929 1.00 2.42 C ATOM 137 CE1 TYR A 10 -7.145 12.116 -25.359 1.00 40.04 C ATOM 138 CE2 TYR A 10 -5.362 11.517 -26.839 1.00 1.12 C ATOM 139 CZ TYR A 10 -6.469 12.287 -26.550 1.00 34.32 C ATOM 140 OH TYR A 10 -6.903 13.229 -27.454 1.00 61.33 O ATOM 0 H TYR A 10 -5.162 7.020 -22.064 1.00 62.03 H new ATOM 0 HA TYR A 10 -7.124 8.586 -23.608 1.00 41.22 H new ATOM 0 HB2 TYR A 10 -4.924 9.832 -22.773 1.00 1.51 H new ATOM 0 HB3 TYR A 10 -4.169 8.932 -24.074 1.00 1.51 H new ATOM 0 HD1 TYR A 10 -7.237 11.038 -23.524 1.00 22.14 H new ATOM 0 HD2 TYR A 10 -4.065 9.969 -26.160 1.00 2.42 H new ATOM 0 HE1 TYR A 10 -8.012 12.719 -25.135 1.00 40.04 H new ATOM 0 HE2 TYR A 10 -4.835 11.653 -27.772 1.00 1.12 H new ATOM 0 HH TYR A 10 -6.317 13.223 -28.239 1.00 61.33 H new ATOM 150 N GLU A 11 -6.182 7.476 -25.827 1.00 40.21 N ATOM 151 CA GLU A 11 -6.025 6.541 -26.935 1.00 52.32 C ATOM 152 C GLU A 11 -4.562 6.436 -27.356 1.00 11.44 C ATOM 153 O GLU A 11 -4.189 5.556 -28.131 1.00 22.23 O ATOM 154 CB GLU A 11 -6.879 6.980 -28.126 1.00 54.14 C ATOM 155 CG GLU A 11 -6.634 8.417 -28.555 1.00 64.13 C ATOM 156 CD GLU A 11 -6.924 8.644 -30.026 1.00 43.51 C ATOM 157 OE1 GLU A 11 -6.646 7.732 -30.833 1.00 15.21 O ATOM 158 OE2 GLU A 11 -7.427 9.734 -30.371 1.00 33.15 O ATOM 0 H GLU A 11 -6.520 8.399 -26.098 1.00 40.21 H new ATOM 0 HA GLU A 11 -6.359 5.560 -26.599 1.00 52.32 H new ATOM 0 HB2 GLU A 11 -6.678 6.319 -28.969 1.00 54.14 H new ATOM 0 HB3 GLU A 11 -7.932 6.861 -27.871 1.00 54.14 H new ATOM 0 HG2 GLU A 11 -7.259 9.082 -27.959 1.00 64.13 H new ATOM 0 HG3 GLU A 11 -5.597 8.682 -28.348 1.00 64.13 H new ATOM 165 N VAL A 12 -3.738 7.342 -26.839 1.00 25.02 N ATOM 166 CA VAL A 12 -2.315 7.352 -27.159 1.00 52.13 C ATOM 167 C VAL A 12 -1.693 5.977 -26.943 1.00 74.01 C ATOM 168 O VAL A 12 -1.612 5.491 -25.815 1.00 34.34 O ATOM 169 CB VAL A 12 -1.555 8.387 -26.308 1.00 34.50 C ATOM 170 CG1 VAL A 12 -1.826 8.162 -24.828 1.00 3.40 C ATOM 171 CG2 VAL A 12 -0.064 8.325 -26.601 1.00 41.13 C ATOM 0 H VAL A 12 -4.031 8.078 -26.197 1.00 25.02 H new ATOM 0 HA VAL A 12 -2.229 7.625 -28.211 1.00 52.13 H new ATOM 0 HB VAL A 12 -1.912 9.382 -26.571 1.00 34.50 H new ATOM 0 HG11 VAL A 12 -1.281 8.902 -24.242 1.00 3.40 H new ATOM 0 HG12 VAL A 12 -2.894 8.261 -24.635 1.00 3.40 H new ATOM 0 HG13 VAL A 12 -1.497 7.162 -24.546 1.00 3.40 H new ATOM 0 HG21 VAL A 12 0.458 9.063 -25.991 1.00 41.13 H new ATOM 0 HG22 VAL A 12 0.312 7.329 -26.366 1.00 41.13 H new ATOM 0 HG23 VAL A 12 0.109 8.539 -27.656 1.00 41.13 H new ATOM 181 N HIS A 13 -1.255 5.354 -28.032 1.00 45.14 N ATOM 182 CA HIS A 13 -0.638 4.034 -27.962 1.00 51.01 C ATOM 183 C HIS A 13 0.815 4.136 -27.507 1.00 15.31 C ATOM 184 O HIS A 13 1.386 3.171 -26.998 1.00 52.23 O ATOM 185 CB HIS A 13 -0.711 3.341 -29.323 1.00 64.01 C ATOM 186 CG HIS A 13 -2.049 2.736 -29.616 1.00 62.34 C ATOM 187 ND1 HIS A 13 -2.298 1.964 -30.732 1.00 24.13 N ATOM 188 CD2 HIS A 13 -3.215 2.791 -28.931 1.00 62.12 C ATOM 189 CE1 HIS A 13 -3.559 1.572 -30.721 1.00 31.03 C ATOM 190 NE2 HIS A 13 -4.138 2.060 -29.638 1.00 64.03 N ATOM 0 H HIS A 13 -1.316 5.742 -28.973 1.00 45.14 H new ATOM 0 HA HIS A 13 -1.188 3.442 -27.231 1.00 51.01 H new ATOM 0 HB2 HIS A 13 -0.469 4.063 -30.103 1.00 64.01 H new ATOM 0 HB3 HIS A 13 0.049 2.560 -29.365 1.00 64.01 H new ATOM 0 HD2 HIS A 13 -3.388 3.313 -28.001 1.00 62.12 H new ATOM 0 HE1 HIS A 13 -4.036 0.957 -31.470 1.00 31.03 H new ATOM 0 HE2 HIS A 13 -5.112 1.917 -29.371 1.00 64.03 H new ATOM 198 N HIS A 14 1.407 5.312 -27.694 1.00 31.54 N ATOM 199 CA HIS A 14 2.793 5.540 -27.302 1.00 64.41 C ATOM 200 C HIS A 14 2.986 5.281 -25.811 1.00 4.31 C ATOM 201 O HIS A 14 4.088 4.961 -25.365 1.00 52.11 O ATOM 202 CB HIS A 14 3.213 6.970 -27.642 1.00 72.03 C ATOM 203 CG HIS A 14 3.608 7.154 -29.075 1.00 73.43 C ATOM 204 ND1 HIS A 14 3.633 8.384 -29.697 1.00 50.03 N ATOM 205 CD2 HIS A 14 3.996 6.254 -30.009 1.00 23.21 C ATOM 206 CE1 HIS A 14 4.018 8.233 -30.952 1.00 22.11 C ATOM 207 NE2 HIS A 14 4.245 6.950 -31.166 1.00 64.52 N ATOM 0 H HIS A 14 0.949 6.121 -28.114 1.00 31.54 H new ATOM 0 HA HIS A 14 3.421 4.843 -27.858 1.00 64.41 H new ATOM 0 HB2 HIS A 14 2.390 7.646 -27.411 1.00 72.03 H new ATOM 0 HB3 HIS A 14 4.049 7.256 -27.004 1.00 72.03 H new ATOM 0 HD2 HIS A 14 4.092 5.187 -29.870 1.00 23.21 H new ATOM 0 HE1 HIS A 14 4.128 9.024 -31.679 1.00 22.11 H new ATOM 0 HE2 HIS A 14 4.555 6.542 -32.048 1.00 64.52 H new ATOM 215 N GLN A 15 1.909 5.424 -25.046 1.00 74.42 N ATOM 216 CA GLN A 15 1.961 5.207 -23.605 1.00 71.13 C ATOM 217 C GLN A 15 2.012 3.718 -23.280 1.00 64.22 C ATOM 218 O GLN A 15 2.175 3.329 -22.123 1.00 64.04 O ATOM 219 CB GLN A 15 0.748 5.847 -22.928 1.00 2.34 C ATOM 220 CG GLN A 15 -0.475 4.945 -22.890 1.00 25.13 C ATOM 221 CD GLN A 15 -1.766 5.719 -22.713 1.00 21.05 C ATOM 222 OE1 GLN A 15 -1.804 6.734 -22.016 1.00 74.31 O ATOM 223 NE2 GLN A 15 -2.833 5.243 -23.344 1.00 0.23 N ATOM 0 H GLN A 15 0.990 5.689 -25.400 1.00 74.42 H new ATOM 0 HA GLN A 15 2.869 5.674 -23.225 1.00 71.13 H new ATOM 0 HB2 GLN A 15 1.016 6.125 -21.909 1.00 2.34 H new ATOM 0 HB3 GLN A 15 0.494 6.768 -23.453 1.00 2.34 H new ATOM 0 HG2 GLN A 15 -0.525 4.369 -23.814 1.00 25.13 H new ATOM 0 HG3 GLN A 15 -0.369 4.230 -22.074 1.00 25.13 H new ATOM 0 HE21 GLN A 15 -2.756 4.399 -23.911 1.00 0.23 H new ATOM 0 HE22 GLN A 15 -3.730 5.722 -23.262 1.00 0.23 H new ATOM 232 N LYS A 16 1.872 2.888 -24.308 1.00 70.31 N ATOM 233 CA LYS A 16 1.903 1.440 -24.133 1.00 42.54 C ATOM 234 C LYS A 16 3.144 1.013 -23.355 1.00 55.02 C ATOM 235 O LYS A 16 3.154 -0.038 -22.712 1.00 42.34 O ATOM 236 CB LYS A 16 1.876 0.741 -25.494 1.00 51.03 C ATOM 237 CG LYS A 16 1.970 -0.772 -25.402 1.00 61.15 C ATOM 238 CD LYS A 16 0.694 -1.377 -24.842 1.00 21.33 C ATOM 239 CE LYS A 16 0.971 -2.679 -24.105 1.00 63.15 C ATOM 240 NZ LYS A 16 -0.214 -3.581 -24.108 1.00 3.11 N ATOM 0 H LYS A 16 1.736 3.193 -25.272 1.00 70.31 H new ATOM 0 HA LYS A 16 1.020 1.148 -23.564 1.00 42.54 H new ATOM 0 HB2 LYS A 16 0.955 1.009 -26.012 1.00 51.03 H new ATOM 0 HB3 LYS A 16 2.703 1.112 -26.100 1.00 51.03 H new ATOM 0 HG2 LYS A 16 2.166 -1.186 -26.391 1.00 61.15 H new ATOM 0 HG3 LYS A 16 2.813 -1.047 -24.768 1.00 61.15 H new ATOM 0 HD2 LYS A 16 0.221 -0.667 -24.164 1.00 21.33 H new ATOM 0 HD3 LYS A 16 -0.010 -1.560 -25.654 1.00 21.33 H new ATOM 0 HE2 LYS A 16 1.815 -3.187 -24.571 1.00 63.15 H new ATOM 0 HE3 LYS A 16 1.258 -2.460 -23.077 1.00 63.15 H new ATOM 0 HZ1 LYS A 16 0.015 -4.457 -23.596 1.00 3.11 H new ATOM 0 HZ2 LYS A 16 -1.013 -3.106 -23.641 1.00 3.11 H new ATOM 0 HZ3 LYS A 16 -0.473 -3.811 -25.089 1.00 3.11 H new ATOM 254 N LEU A 17 4.186 1.834 -23.416 1.00 23.30 N ATOM 255 CA LEU A 17 5.432 1.541 -22.715 1.00 40.33 C ATOM 256 C LEU A 17 5.186 1.354 -21.222 1.00 14.03 C ATOM 257 O LEU A 17 5.993 0.744 -20.520 1.00 75.33 O ATOM 258 CB LEU A 17 6.443 2.667 -22.940 1.00 11.22 C ATOM 259 CG LEU A 17 7.525 2.820 -21.871 1.00 5.31 C ATOM 260 CD1 LEU A 17 8.811 3.351 -22.485 1.00 41.55 C ATOM 261 CD2 LEU A 17 7.047 3.737 -20.755 1.00 1.33 C ATOM 0 H LEU A 17 4.194 2.707 -23.943 1.00 23.30 H new ATOM 0 HA LEU A 17 5.836 0.612 -23.117 1.00 40.33 H new ATOM 0 HB2 LEU A 17 6.930 2.504 -23.901 1.00 11.22 H new ATOM 0 HB3 LEU A 17 5.898 3.608 -23.014 1.00 11.22 H new ATOM 0 HG LEU A 17 7.728 1.838 -21.445 1.00 5.31 H new ATOM 0 HD11 LEU A 17 9.570 3.453 -21.709 1.00 41.55 H new ATOM 0 HD12 LEU A 17 9.164 2.657 -23.248 1.00 41.55 H new ATOM 0 HD13 LEU A 17 8.623 4.324 -22.939 1.00 41.55 H new ATOM 0 HD21 LEU A 17 7.830 3.834 -20.003 1.00 1.33 H new ATOM 0 HD22 LEU A 17 6.815 4.720 -21.166 1.00 1.33 H new ATOM 0 HD23 LEU A 17 6.153 3.315 -20.295 1.00 1.33 H new ATOM 273 N VAL A 18 4.064 1.882 -20.741 1.00 71.44 N ATOM 274 CA VAL A 18 3.709 1.770 -19.332 1.00 30.13 C ATOM 275 C VAL A 18 3.684 0.312 -18.885 1.00 54.42 C ATOM 276 O VAL A 18 3.782 0.015 -17.695 1.00 21.24 O ATOM 277 CB VAL A 18 2.336 2.407 -19.047 1.00 32.45 C ATOM 278 CG1 VAL A 18 1.254 1.740 -19.882 1.00 71.14 C ATOM 279 CG2 VAL A 18 2.006 2.319 -17.564 1.00 72.21 C ATOM 0 H VAL A 18 3.386 2.391 -21.307 1.00 71.44 H new ATOM 0 HA VAL A 18 4.474 2.306 -18.769 1.00 30.13 H new ATOM 0 HB VAL A 18 2.379 3.460 -19.325 1.00 32.45 H new ATOM 0 HG11 VAL A 18 0.291 2.203 -19.667 1.00 71.14 H new ATOM 0 HG12 VAL A 18 1.486 1.859 -20.940 1.00 71.14 H new ATOM 0 HG13 VAL A 18 1.208 0.679 -19.638 1.00 71.14 H new ATOM 0 HG21 VAL A 18 1.033 2.774 -17.380 1.00 72.21 H new ATOM 0 HG22 VAL A 18 1.981 1.273 -17.258 1.00 72.21 H new ATOM 0 HG23 VAL A 18 2.767 2.847 -16.990 1.00 72.21 H new ATOM 289 N PHE A 19 3.551 -0.594 -19.848 1.00 44.54 N ATOM 290 CA PHE A 19 3.513 -2.021 -19.555 1.00 33.41 C ATOM 291 C PHE A 19 4.671 -2.421 -18.646 1.00 21.51 C ATOM 292 O PHE A 19 4.560 -3.359 -17.856 1.00 30.21 O ATOM 293 CB PHE A 19 3.564 -2.832 -20.852 1.00 12.13 C ATOM 294 CG PHE A 19 4.953 -3.003 -21.397 1.00 32.40 C ATOM 295 CD1 PHE A 19 5.615 -1.940 -21.990 1.00 75.32 C ATOM 296 CD2 PHE A 19 5.597 -4.227 -21.316 1.00 31.41 C ATOM 297 CE1 PHE A 19 6.892 -2.096 -22.493 1.00 43.25 C ATOM 298 CE2 PHE A 19 6.875 -4.389 -21.817 1.00 50.20 C ATOM 299 CZ PHE A 19 7.524 -3.321 -22.406 1.00 32.13 C ATOM 0 H PHE A 19 3.468 -0.365 -20.838 1.00 44.54 H new ATOM 0 HA PHE A 19 2.578 -2.235 -19.038 1.00 33.41 H new ATOM 0 HB2 PHE A 19 3.128 -3.815 -20.674 1.00 12.13 H new ATOM 0 HB3 PHE A 19 2.945 -2.341 -21.603 1.00 12.13 H new ATOM 0 HD1 PHE A 19 5.127 -0.979 -22.060 1.00 75.32 H new ATOM 0 HD2 PHE A 19 5.094 -5.065 -20.856 1.00 31.41 H new ATOM 0 HE1 PHE A 19 7.396 -1.260 -22.954 1.00 43.25 H new ATOM 0 HE2 PHE A 19 7.365 -5.349 -21.748 1.00 50.20 H new ATOM 0 HZ PHE A 19 8.523 -3.444 -22.797 1.00 32.13 H new ATOM 309 N PHE A 20 5.783 -1.704 -18.764 1.00 43.32 N ATOM 310 CA PHE A 20 6.964 -1.984 -17.955 1.00 54.20 C ATOM 311 C PHE A 20 6.603 -2.055 -16.474 1.00 4.20 C ATOM 312 O PHE A 20 7.241 -2.771 -15.703 1.00 21.11 O ATOM 313 CB PHE A 20 8.030 -0.910 -18.181 1.00 53.32 C ATOM 314 CG PHE A 20 7.849 0.306 -17.318 1.00 32.34 C ATOM 315 CD1 PHE A 20 6.748 1.131 -17.482 1.00 33.22 C ATOM 316 CD2 PHE A 20 8.779 0.623 -16.341 1.00 63.03 C ATOM 317 CE1 PHE A 20 6.579 2.250 -16.689 1.00 4.21 C ATOM 318 CE2 PHE A 20 8.616 1.741 -15.545 1.00 61.01 C ATOM 319 CZ PHE A 20 7.514 2.555 -15.719 1.00 10.04 C ATOM 0 H PHE A 20 5.892 -0.924 -19.412 1.00 43.32 H new ATOM 0 HA PHE A 20 7.363 -2.951 -18.261 1.00 54.20 H new ATOM 0 HB2 PHE A 20 9.013 -1.339 -17.988 1.00 53.32 H new ATOM 0 HB3 PHE A 20 8.014 -0.608 -19.228 1.00 53.32 H new ATOM 0 HD1 PHE A 20 6.013 0.897 -18.238 1.00 33.22 H new ATOM 0 HD2 PHE A 20 9.642 -0.011 -16.200 1.00 63.03 H new ATOM 0 HE1 PHE A 20 5.717 2.885 -16.827 1.00 4.21 H new ATOM 0 HE2 PHE A 20 9.349 1.978 -14.788 1.00 61.01 H new ATOM 0 HZ PHE A 20 7.383 3.429 -15.098 1.00 10.04 H new ATOM 329 N ALA A 21 5.577 -1.306 -16.084 1.00 40.13 N ATOM 330 CA ALA A 21 5.130 -1.284 -14.697 1.00 23.40 C ATOM 331 C ALA A 21 4.011 -2.294 -14.465 1.00 1.31 C ATOM 332 O ALA A 21 3.814 -2.769 -13.347 1.00 65.21 O ATOM 333 CB ALA A 21 4.671 0.114 -14.312 1.00 53.11 C ATOM 0 H ALA A 21 5.039 -0.706 -16.710 1.00 40.13 H new ATOM 0 HA ALA A 21 5.973 -1.564 -14.065 1.00 23.40 H new ATOM 0 HB1 ALA A 21 4.340 0.115 -13.273 1.00 53.11 H new ATOM 0 HB2 ALA A 21 5.498 0.814 -14.430 1.00 53.11 H new ATOM 0 HB3 ALA A 21 3.845 0.416 -14.956 1.00 53.11 H new ATOM 339 N GLU A 22 3.281 -2.615 -15.528 1.00 35.31 N ATOM 340 CA GLU A 22 2.180 -3.567 -15.438 1.00 32.42 C ATOM 341 C GLU A 22 2.703 -4.999 -15.359 1.00 5.43 C ATOM 342 O GLU A 22 2.046 -5.882 -14.808 1.00 51.03 O ATOM 343 CB GLU A 22 1.248 -3.419 -16.643 1.00 23.53 C ATOM 344 CG GLU A 22 -0.106 -4.082 -16.450 1.00 65.03 C ATOM 345 CD GLU A 22 -0.770 -4.444 -17.764 1.00 63.44 C ATOM 346 OE1 GLU A 22 -0.378 -3.875 -18.805 1.00 20.44 O ATOM 347 OE2 GLU A 22 -1.682 -5.298 -17.752 1.00 45.21 O ATOM 0 H GLU A 22 3.432 -2.230 -16.461 1.00 35.31 H new ATOM 0 HA GLU A 22 1.622 -3.352 -14.527 1.00 32.42 H new ATOM 0 HB2 GLU A 22 1.098 -2.359 -16.848 1.00 23.53 H new ATOM 0 HB3 GLU A 22 1.732 -3.848 -17.521 1.00 23.53 H new ATOM 0 HG2 GLU A 22 0.017 -4.983 -15.849 1.00 65.03 H new ATOM 0 HG3 GLU A 22 -0.758 -3.412 -15.890 1.00 65.03 H new ATOM 354 N ASP A 23 3.890 -5.219 -15.913 1.00 24.31 N ATOM 355 CA ASP A 23 4.504 -6.542 -15.905 1.00 73.43 C ATOM 356 C ASP A 23 5.678 -6.592 -14.932 1.00 54.43 C ATOM 357 O ASP A 23 6.728 -7.155 -15.239 1.00 23.22 O ATOM 358 CB ASP A 23 4.974 -6.918 -17.311 1.00 44.22 C ATOM 359 CG ASP A 23 4.918 -8.412 -17.561 1.00 23.13 C ATOM 360 OD1 ASP A 23 3.803 -8.974 -17.554 1.00 13.24 O ATOM 361 OD2 ASP A 23 5.990 -9.020 -17.764 1.00 51.10 O ATOM 0 H ASP A 23 4.446 -4.499 -16.373 1.00 24.31 H new ATOM 0 HA ASP A 23 3.754 -7.261 -15.577 1.00 73.43 H new ATOM 0 HB2 ASP A 23 4.354 -6.406 -18.047 1.00 44.22 H new ATOM 0 HB3 ASP A 23 5.996 -6.567 -17.455 1.00 44.22 H new ATOM 366 N VAL A 24 5.492 -5.996 -13.758 1.00 70.52 N ATOM 367 CA VAL A 24 6.535 -5.972 -12.740 1.00 22.30 C ATOM 368 C VAL A 24 6.617 -7.306 -12.006 1.00 4.24 C ATOM 369 O VAL A 24 7.664 -7.668 -11.471 1.00 23.43 O ATOM 370 CB VAL A 24 6.293 -4.848 -11.715 1.00 62.40 C ATOM 371 CG1 VAL A 24 6.453 -3.485 -12.370 1.00 12.21 C ATOM 372 CG2 VAL A 24 4.915 -4.989 -11.086 1.00 41.03 C ATOM 0 H VAL A 24 4.629 -5.524 -13.489 1.00 70.52 H new ATOM 0 HA VAL A 24 7.477 -5.786 -13.256 1.00 22.30 H new ATOM 0 HB VAL A 24 7.038 -4.934 -10.924 1.00 62.40 H new ATOM 0 HG11 VAL A 24 6.278 -2.703 -11.631 1.00 12.21 H new ATOM 0 HG12 VAL A 24 7.463 -3.389 -12.768 1.00 12.21 H new ATOM 0 HG13 VAL A 24 5.732 -3.384 -13.181 1.00 12.21 H new ATOM 0 HG21 VAL A 24 4.761 -4.187 -10.364 1.00 41.03 H new ATOM 0 HG22 VAL A 24 4.153 -4.930 -11.863 1.00 41.03 H new ATOM 0 HG23 VAL A 24 4.843 -5.951 -10.580 1.00 41.03 H new ATOM 382 N GLY A 25 5.505 -8.033 -11.984 1.00 74.34 N ATOM 383 CA GLY A 25 5.472 -9.320 -11.313 1.00 51.53 C ATOM 384 C GLY A 25 4.203 -10.095 -11.608 1.00 64.31 C ATOM 385 O GLY A 25 3.153 -9.826 -11.025 1.00 42.33 O ATOM 0 H GLY A 25 4.626 -7.754 -12.419 1.00 74.34 H new ATOM 0 HA2 GLY A 25 6.335 -9.910 -11.623 1.00 51.53 H new ATOM 0 HA3 GLY A 25 5.559 -9.168 -10.237 1.00 51.53 H new ATOM 389 N SER A 26 4.300 -11.061 -12.517 1.00 14.52 N ATOM 390 CA SER A 26 3.149 -11.874 -12.892 1.00 63.33 C ATOM 391 C SER A 26 3.576 -13.045 -13.772 1.00 62.31 C ATOM 392 O SER A 26 4.177 -12.855 -14.829 1.00 20.14 O ATOM 393 CB SER A 26 2.112 -11.022 -13.626 1.00 45.32 C ATOM 394 OG SER A 26 2.630 -10.533 -14.852 1.00 15.44 O ATOM 0 H SER A 26 5.163 -11.299 -13.006 1.00 14.52 H new ATOM 0 HA SER A 26 2.703 -12.270 -11.980 1.00 63.33 H new ATOM 0 HB2 SER A 26 1.218 -11.615 -13.816 1.00 45.32 H new ATOM 0 HB3 SER A 26 1.811 -10.186 -12.995 1.00 45.32 H new ATOM 0 HG SER A 26 3.284 -11.170 -15.208 1.00 15.44 H new ATOM 400 N ASN A 27 3.261 -14.257 -13.327 1.00 72.42 N ATOM 401 CA ASN A 27 3.612 -15.461 -14.073 1.00 12.50 C ATOM 402 C ASN A 27 2.850 -16.671 -13.543 1.00 35.05 C ATOM 403 O ASN A 27 2.736 -16.866 -12.332 1.00 65.32 O ATOM 404 CB ASN A 27 5.118 -15.716 -13.990 1.00 1.10 C ATOM 405 CG ASN A 27 5.687 -15.380 -12.625 1.00 20.51 C ATOM 406 OD1 ASN A 27 5.080 -15.680 -11.596 1.00 63.15 O ATOM 407 ND2 ASN A 27 6.858 -14.755 -12.610 1.00 3.13 N ATOM 0 H ASN A 27 2.764 -14.432 -12.454 1.00 72.42 H new ATOM 0 HA ASN A 27 3.333 -15.307 -15.115 1.00 12.50 H new ATOM 0 HB2 ASN A 27 5.319 -16.763 -14.217 1.00 1.10 H new ATOM 0 HB3 ASN A 27 5.627 -15.122 -14.749 1.00 1.10 H new ATOM 0 HD21 ASN A 27 7.291 -14.504 -11.721 1.00 3.13 H new ATOM 0 HD22 ASN A 27 7.325 -14.526 -13.487 1.00 3.13 H new ATOM 414 N LYS A 28 2.328 -17.482 -14.457 1.00 23.12 N ATOM 415 CA LYS A 28 1.578 -18.675 -14.083 1.00 60.22 C ATOM 416 C LYS A 28 2.439 -19.926 -14.225 1.00 62.23 C ATOM 417 O LYS A 28 2.283 -20.888 -13.474 1.00 75.05 O ATOM 418 CB LYS A 28 0.323 -18.806 -14.950 1.00 3.24 C ATOM 419 CG LYS A 28 -0.886 -18.082 -14.382 1.00 64.32 C ATOM 420 CD LYS A 28 -0.914 -16.624 -14.809 1.00 24.14 C ATOM 421 CE LYS A 28 -1.631 -16.446 -16.138 1.00 10.32 C ATOM 422 NZ LYS A 28 -3.111 -16.449 -15.974 1.00 51.20 N ATOM 0 H LYS A 28 2.411 -17.335 -15.463 1.00 23.12 H new ATOM 0 HA LYS A 28 1.282 -18.575 -13.039 1.00 60.22 H new ATOM 0 HB2 LYS A 28 0.536 -18.415 -15.945 1.00 3.24 H new ATOM 0 HB3 LYS A 28 0.081 -19.862 -15.068 1.00 3.24 H new ATOM 0 HG2 LYS A 28 -1.798 -18.577 -14.716 1.00 64.32 H new ATOM 0 HG3 LYS A 28 -0.870 -18.143 -13.294 1.00 64.32 H new ATOM 0 HD2 LYS A 28 -1.412 -16.029 -14.043 1.00 24.14 H new ATOM 0 HD3 LYS A 28 0.106 -16.248 -14.891 1.00 24.14 H new ATOM 0 HE2 LYS A 28 -1.318 -15.508 -16.597 1.00 10.32 H new ATOM 0 HE3 LYS A 28 -1.339 -17.246 -16.818 1.00 10.32 H new ATOM 0 HZ1 LYS A 28 -3.563 -16.325 -16.902 1.00 51.20 H new ATOM 0 HZ2 LYS A 28 -3.413 -17.354 -15.560 1.00 51.20 H new ATOM 0 HZ3 LYS A 28 -3.392 -15.670 -15.345 1.00 51.20 H new ATOM 436 N GLY A 29 3.351 -19.905 -15.193 1.00 73.13 N ATOM 437 CA GLY A 29 4.224 -21.043 -15.415 1.00 10.23 C ATOM 438 C GLY A 29 5.484 -20.668 -16.169 1.00 60.35 C ATOM 439 O GLY A 29 5.492 -20.636 -17.400 1.00 2.14 O ATOM 0 H GLY A 29 3.501 -19.120 -15.827 1.00 73.13 H new ATOM 0 HA2 GLY A 29 4.496 -21.481 -14.455 1.00 10.23 H new ATOM 0 HA3 GLY A 29 3.684 -21.808 -15.973 1.00 10.23 H new ATOM 443 N ALA A 30 6.551 -20.383 -15.431 1.00 45.10 N ATOM 444 CA ALA A 30 7.823 -20.009 -16.038 1.00 53.13 C ATOM 445 C ALA A 30 8.769 -21.203 -16.110 1.00 51.52 C ATOM 446 O ALA A 30 9.990 -21.040 -16.106 1.00 15.24 O ATOM 447 CB ALA A 30 8.465 -18.870 -15.260 1.00 33.11 C ATOM 0 H ALA A 30 6.560 -20.404 -14.411 1.00 45.10 H new ATOM 0 HA ALA A 30 7.626 -19.673 -17.056 1.00 53.13 H new ATOM 0 HB1 ALA A 30 9.414 -18.601 -15.725 1.00 33.11 H new ATOM 0 HB2 ALA A 30 7.801 -18.006 -15.266 1.00 33.11 H new ATOM 0 HB3 ALA A 30 8.641 -19.186 -14.232 1.00 33.11 H new ATOM 453 N ILE A 31 8.198 -22.401 -16.176 1.00 5.32 N ATOM 454 CA ILE A 31 8.992 -23.621 -16.249 1.00 21.11 C ATOM 455 C ILE A 31 9.828 -23.658 -17.524 1.00 13.10 C ATOM 456 O ILE A 31 10.869 -24.313 -17.577 1.00 20.01 O ATOM 457 CB ILE A 31 8.101 -24.876 -16.196 1.00 70.22 C ATOM 458 CG1 ILE A 31 6.978 -24.775 -17.230 1.00 52.42 C ATOM 459 CG2 ILE A 31 7.527 -25.060 -14.799 1.00 63.02 C ATOM 460 CD1 ILE A 31 6.398 -26.114 -17.626 1.00 33.53 C ATOM 0 H ILE A 31 7.189 -22.553 -16.180 1.00 5.32 H new ATOM 0 HA ILE A 31 9.654 -23.619 -15.383 1.00 21.11 H new ATOM 0 HB ILE A 31 8.712 -25.747 -16.434 1.00 70.22 H new ATOM 0 HG12 ILE A 31 6.182 -24.148 -16.829 1.00 52.42 H new ATOM 0 HG13 ILE A 31 7.359 -24.276 -18.121 1.00 52.42 H new ATOM 0 HG21 ILE A 31 6.900 -25.951 -14.778 1.00 63.02 H new ATOM 0 HG22 ILE A 31 8.341 -25.172 -14.083 1.00 63.02 H new ATOM 0 HG23 ILE A 31 6.928 -24.188 -14.534 1.00 63.02 H new ATOM 0 HD11 ILE A 31 5.608 -25.965 -18.362 1.00 33.53 H new ATOM 0 HD12 ILE A 31 7.182 -26.737 -18.057 1.00 33.53 H new ATOM 0 HD13 ILE A 31 5.986 -26.607 -16.745 1.00 33.53 H new ATOM 472 N ILE A 32 9.365 -22.949 -18.548 1.00 63.24 N ATOM 473 CA ILE A 32 10.072 -22.898 -19.822 1.00 72.53 C ATOM 474 C ILE A 32 10.480 -21.471 -20.168 1.00 5.52 C ATOM 475 O ILE A 32 11.504 -21.245 -20.812 1.00 21.21 O ATOM 476 CB ILE A 32 9.211 -23.465 -20.967 1.00 33.15 C ATOM 477 CG1 ILE A 32 8.808 -24.910 -20.664 1.00 11.24 C ATOM 478 CG2 ILE A 32 9.964 -23.385 -22.286 1.00 31.11 C ATOM 479 CD1 ILE A 32 7.653 -25.404 -21.506 1.00 61.52 C ATOM 0 H ILE A 32 8.504 -22.402 -18.521 1.00 63.24 H new ATOM 0 HA ILE A 32 10.966 -23.512 -19.711 1.00 72.53 H new ATOM 0 HB ILE A 32 8.305 -22.865 -21.052 1.00 33.15 H new ATOM 0 HG12 ILE A 32 9.668 -25.560 -20.825 1.00 11.24 H new ATOM 0 HG13 ILE A 32 8.540 -24.991 -19.611 1.00 11.24 H new ATOM 0 HG21 ILE A 32 9.342 -23.789 -23.085 1.00 31.11 H new ATOM 0 HG22 ILE A 32 10.205 -22.345 -22.505 1.00 31.11 H new ATOM 0 HG23 ILE A 32 10.885 -23.963 -22.215 1.00 31.11 H new ATOM 0 HD11 ILE A 32 7.422 -26.435 -21.238 1.00 61.52 H new ATOM 0 HD12 ILE A 32 6.779 -24.778 -21.328 1.00 61.52 H new ATOM 0 HD13 ILE A 32 7.925 -25.356 -22.560 1.00 61.52 H new ATOM 491 N GLY A 33 9.673 -20.508 -19.733 1.00 51.20 N ATOM 492 CA GLY A 33 9.968 -19.113 -20.004 1.00 61.13 C ATOM 493 C GLY A 33 10.834 -18.484 -18.931 1.00 33.24 C ATOM 494 O GLY A 33 10.395 -18.306 -17.794 1.00 35.34 O ATOM 0 H GLY A 33 8.820 -20.669 -19.198 1.00 51.20 H new ATOM 0 HA2 GLY A 33 10.472 -19.032 -20.967 1.00 61.13 H new ATOM 0 HA3 GLY A 33 9.034 -18.557 -20.085 1.00 61.13 H new ATOM 498 N LEU A 34 12.068 -18.148 -19.290 1.00 14.24 N ATOM 499 CA LEU A 34 12.999 -17.536 -18.348 1.00 33.34 C ATOM 500 C LEU A 34 12.630 -16.080 -18.085 1.00 52.33 C ATOM 501 O LEU A 34 12.587 -15.637 -16.938 1.00 21.11 O ATOM 502 CB LEU A 34 14.429 -17.623 -18.884 1.00 74.51 C ATOM 503 CG LEU A 34 15.537 -17.695 -17.833 1.00 13.12 C ATOM 504 CD1 LEU A 34 15.498 -16.470 -16.932 1.00 74.11 C ATOM 505 CD2 LEU A 34 15.410 -18.969 -17.010 1.00 11.41 C ATOM 0 H LEU A 34 12.447 -18.289 -20.226 1.00 14.24 H new ATOM 0 HA LEU A 34 12.936 -18.083 -17.407 1.00 33.34 H new ATOM 0 HB2 LEU A 34 14.503 -18.504 -19.522 1.00 74.51 H new ATOM 0 HB3 LEU A 34 14.612 -16.754 -19.517 1.00 74.51 H new ATOM 0 HG LEU A 34 16.498 -17.713 -18.347 1.00 13.12 H new ATOM 0 HD11 LEU A 34 16.294 -16.539 -16.190 1.00 74.11 H new ATOM 0 HD12 LEU A 34 15.639 -15.572 -17.533 1.00 74.11 H new ATOM 0 HD13 LEU A 34 14.534 -16.421 -16.426 1.00 74.11 H new ATOM 0 HD21 LEU A 34 16.207 -19.003 -16.267 1.00 11.41 H new ATOM 0 HD22 LEU A 34 14.443 -18.982 -16.506 1.00 11.41 H new ATOM 0 HD23 LEU A 34 15.489 -19.836 -17.666 1.00 11.41 H new ATOM 517 N MET A 35 12.362 -15.340 -19.157 1.00 20.33 N ATOM 518 CA MET A 35 11.993 -13.934 -19.042 1.00 20.24 C ATOM 519 C MET A 35 10.700 -13.648 -19.799 1.00 2.43 C ATOM 520 O MET A 35 10.425 -14.260 -20.831 1.00 11.42 O ATOM 521 CB MET A 35 13.118 -13.044 -19.574 1.00 73.43 C ATOM 522 CG MET A 35 14.270 -12.872 -18.598 1.00 43.04 C ATOM 523 SD MET A 35 14.013 -11.501 -17.455 1.00 64.52 S ATOM 524 CE MET A 35 15.702 -11.129 -16.989 1.00 10.34 C ATOM 0 H MET A 35 12.394 -15.691 -20.114 1.00 20.33 H new ATOM 0 HA MET A 35 11.832 -13.711 -17.987 1.00 20.24 H new ATOM 0 HB2 MET A 35 13.499 -13.470 -20.502 1.00 73.43 H new ATOM 0 HB3 MET A 35 12.710 -12.063 -19.818 1.00 73.43 H new ATOM 0 HG2 MET A 35 14.401 -13.793 -18.031 1.00 43.04 H new ATOM 0 HG3 MET A 35 15.192 -12.707 -19.156 1.00 43.04 H new ATOM 0 HE1 MET A 35 15.710 -10.299 -16.283 1.00 10.34 H new ATOM 0 HE2 MET A 35 16.153 -12.006 -16.524 1.00 10.34 H new ATOM 0 HE3 MET A 35 16.273 -10.856 -17.877 1.00 10.34 H new ATOM 534 N VAL A 36 9.910 -12.714 -19.279 1.00 53.31 N ATOM 535 CA VAL A 36 8.646 -12.346 -19.907 1.00 2.33 C ATOM 536 C VAL A 36 8.799 -11.087 -20.753 1.00 41.10 C ATOM 537 O VAL A 36 9.477 -10.139 -20.358 1.00 73.10 O ATOM 538 CB VAL A 36 7.544 -12.114 -18.856 1.00 1.00 C ATOM 539 CG1 VAL A 36 6.195 -11.917 -19.531 1.00 44.21 C ATOM 540 CG2 VAL A 36 7.493 -13.274 -17.873 1.00 61.13 C ATOM 0 H VAL A 36 10.123 -12.198 -18.425 1.00 53.31 H new ATOM 0 HA VAL A 36 8.357 -13.179 -20.548 1.00 2.33 H new ATOM 0 HB VAL A 36 7.781 -11.207 -18.300 1.00 1.00 H new ATOM 0 HG11 VAL A 36 5.429 -11.755 -18.773 1.00 44.21 H new ATOM 0 HG12 VAL A 36 6.242 -11.051 -20.191 1.00 44.21 H new ATOM 0 HG13 VAL A 36 5.947 -12.804 -20.113 1.00 44.21 H new ATOM 0 HG21 VAL A 36 6.709 -13.093 -17.138 1.00 61.13 H new ATOM 0 HG22 VAL A 36 7.280 -14.198 -18.411 1.00 61.13 H new ATOM 0 HG23 VAL A 36 8.453 -13.363 -17.365 1.00 61.13 H new ATOM 550 N GLY A 37 8.163 -11.084 -21.921 1.00 22.42 N ATOM 551 CA GLY A 37 8.241 -9.936 -22.805 1.00 74.52 C ATOM 552 C GLY A 37 7.845 -8.646 -22.116 1.00 2.32 C ATOM 553 O GLY A 37 8.439 -7.596 -22.359 1.00 63.44 O ATOM 0 H GLY A 37 7.595 -11.856 -22.270 1.00 22.42 H new ATOM 0 HA2 GLY A 37 9.258 -9.843 -23.186 1.00 74.52 H new ATOM 0 HA3 GLY A 37 7.592 -10.099 -23.665 1.00 74.52 H new ATOM 557 N GLY A 38 6.837 -8.722 -21.253 1.00 34.34 N ATOM 558 CA GLY A 38 6.379 -7.544 -20.541 1.00 15.44 C ATOM 559 C GLY A 38 7.456 -6.942 -19.661 1.00 25.21 C ATOM 560 O GLY A 38 7.389 -5.767 -19.299 1.00 30.51 O ATOM 0 H GLY A 38 6.329 -9.579 -21.034 1.00 34.34 H new ATOM 0 HA2 GLY A 38 6.042 -6.797 -21.260 1.00 15.44 H new ATOM 0 HA3 GLY A 38 5.518 -7.807 -19.927 1.00 15.44 H new ATOM 564 N VAL A 39 8.454 -7.750 -19.314 1.00 51.40 N ATOM 565 CA VAL A 39 9.551 -7.291 -18.470 1.00 51.44 C ATOM 566 C VAL A 39 10.733 -6.824 -19.312 1.00 65.41 C ATOM 567 O VAL A 39 11.385 -5.831 -18.990 1.00 42.22 O ATOM 568 CB VAL A 39 10.023 -8.399 -17.511 1.00 61.31 C ATOM 569 CG1 VAL A 39 11.185 -7.910 -16.661 1.00 25.45 C ATOM 570 CG2 VAL A 39 8.872 -8.871 -16.635 1.00 62.13 C ATOM 0 H VAL A 39 8.525 -8.725 -19.604 1.00 51.40 H new ATOM 0 HA VAL A 39 9.172 -6.453 -17.885 1.00 51.44 H new ATOM 0 HB VAL A 39 10.369 -9.246 -18.104 1.00 61.31 H new ATOM 0 HG11 VAL A 39 11.505 -8.707 -15.989 1.00 25.45 H new ATOM 0 HG12 VAL A 39 12.015 -7.626 -17.308 1.00 25.45 H new ATOM 0 HG13 VAL A 39 10.869 -7.047 -16.075 1.00 25.45 H new ATOM 0 HG21 VAL A 39 9.223 -9.654 -15.963 1.00 62.13 H new ATOM 0 HG22 VAL A 39 8.493 -8.033 -16.049 1.00 62.13 H new ATOM 0 HG23 VAL A 39 8.073 -9.264 -17.264 1.00 62.13 H new ATOM 580 N VAL A 40 11.005 -7.548 -20.393 1.00 64.52 N ATOM 581 CA VAL A 40 12.109 -7.208 -21.283 1.00 60.53 C ATOM 582 C VAL A 40 11.617 -6.990 -22.710 1.00 2.23 C ATOM 583 O VAL A 40 11.066 -7.897 -23.333 1.00 14.40 O ATOM 584 CB VAL A 40 13.187 -8.309 -21.287 1.00 12.23 C ATOM 585 CG1 VAL A 40 14.408 -7.858 -22.073 1.00 3.32 C ATOM 586 CG2 VAL A 40 13.568 -8.685 -19.863 1.00 0.12 C ATOM 0 H VAL A 40 10.476 -8.374 -20.674 1.00 64.52 H new ATOM 0 HA VAL A 40 12.546 -6.283 -20.906 1.00 60.53 H new ATOM 0 HB VAL A 40 12.777 -9.193 -21.775 1.00 12.23 H new ATOM 0 HG11 VAL A 40 15.158 -8.648 -22.065 1.00 3.32 H new ATOM 0 HG12 VAL A 40 14.119 -7.643 -23.102 1.00 3.32 H new ATOM 0 HG13 VAL A 40 14.823 -6.959 -21.617 1.00 3.32 H new ATOM 0 HG21 VAL A 40 14.330 -9.464 -19.884 1.00 0.12 H new ATOM 0 HG22 VAL A 40 13.959 -7.808 -19.347 1.00 0.12 H new ATOM 0 HG23 VAL A 40 12.688 -9.053 -19.336 1.00 0.12 H new