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=-0.00252 X(o=-0.0025,f=-0.013) 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= -0.0314 X(o=-0.031,f=-0.0029) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -2.2! C(o=-2.2!,f=-3.1!) 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=-0.097) 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 -1.172 2.560 -5.674 1.00 32.05 N ATOM 24 CA GLU A 3 -1.458 2.461 -7.100 1.00 13.10 C ATOM 25 C GLU A 3 -0.652 3.489 -7.889 1.00 73.10 C ATOM 26 O GLU A 3 -0.565 4.655 -7.503 1.00 65.30 O ATOM 27 CB GLU A 3 -2.953 2.662 -7.358 1.00 71.10 C ATOM 28 CG GLU A 3 -3.465 1.917 -8.579 1.00 73.12 C ATOM 29 CD GLU A 3 -4.974 1.984 -8.713 1.00 52.33 C ATOM 30 OE1 GLU A 3 -5.546 3.060 -8.438 1.00 51.14 O ATOM 31 OE2 GLU A 3 -5.583 0.962 -9.093 1.00 10.25 O ATOM 0 HA GLU A 3 -1.170 1.464 -7.434 1.00 13.10 H new ATOM 0 HB2 GLU A 3 -3.512 2.334 -6.482 1.00 71.10 H new ATOM 0 HB3 GLU A 3 -3.152 3.726 -7.482 1.00 71.10 H new ATOM 0 HG2 GLU A 3 -3.006 2.336 -9.474 1.00 73.12 H new ATOM 0 HG3 GLU A 3 -3.155 0.874 -8.520 1.00 73.12 H new ATOM 38 N PHE A 4 -0.065 3.048 -8.996 1.00 65.32 N ATOM 39 CA PHE A 4 0.736 3.928 -9.840 1.00 30.34 C ATOM 40 C PHE A 4 -0.013 4.283 -11.120 1.00 54.14 C ATOM 41 O PHE A 4 0.144 5.378 -11.661 1.00 21.01 O ATOM 42 CB PHE A 4 2.071 3.264 -10.184 1.00 32.32 C ATOM 43 CG PHE A 4 1.928 1.856 -10.689 1.00 13.35 C ATOM 44 CD1 PHE A 4 1.641 1.610 -12.022 1.00 3.04 C ATOM 45 CD2 PHE A 4 2.079 0.780 -9.830 1.00 30.44 C ATOM 46 CE1 PHE A 4 1.509 0.316 -12.489 1.00 43.14 C ATOM 47 CE2 PHE A 4 1.949 -0.516 -10.292 1.00 34.42 C ATOM 48 CZ PHE A 4 1.662 -0.748 -11.623 1.00 22.41 C ATOM 0 H PHE A 4 -0.129 2.086 -9.330 1.00 65.32 H new ATOM 0 HA PHE A 4 0.928 4.847 -9.285 1.00 30.34 H new ATOM 0 HB2 PHE A 4 2.581 3.862 -10.939 1.00 32.32 H new ATOM 0 HB3 PHE A 4 2.705 3.261 -9.298 1.00 32.32 H new ATOM 0 HD1 PHE A 4 1.519 2.439 -12.704 1.00 3.04 H new ATOM 0 HD2 PHE A 4 2.301 0.956 -8.788 1.00 30.44 H new ATOM 0 HE1 PHE A 4 1.286 0.137 -13.531 1.00 43.14 H new ATOM 0 HE2 PHE A 4 2.072 -1.347 -9.613 1.00 34.42 H new ATOM 0 HZ PHE A 4 1.557 -1.760 -11.986 1.00 22.41 H new ATOM 58 N ARG A 5 -0.828 3.349 -11.600 1.00 53.45 N ATOM 59 CA ARG A 5 -1.601 3.562 -12.818 1.00 41.54 C ATOM 60 C ARG A 5 -2.561 4.737 -12.655 1.00 3.42 C ATOM 61 O ARG A 5 -3.493 4.684 -11.853 1.00 34.35 O ATOM 62 CB ARG A 5 -2.383 2.298 -13.180 1.00 5.04 C ATOM 63 CG ARG A 5 -1.545 1.245 -13.887 1.00 3.24 C ATOM 64 CD ARG A 5 -2.415 0.274 -14.669 1.00 22.22 C ATOM 65 NE ARG A 5 -3.105 -0.670 -13.793 1.00 41.34 N ATOM 66 CZ ARG A 5 -2.533 -1.757 -13.289 1.00 20.24 C ATOM 67 NH1 ARG A 5 -1.268 -2.037 -13.571 1.00 0.33 N ATOM 68 NH2 ARG A 5 -3.227 -2.568 -12.499 1.00 44.44 N ATOM 0 H ARG A 5 -0.970 2.438 -11.164 1.00 53.45 H new ATOM 0 HA ARG A 5 -0.904 3.793 -13.624 1.00 41.54 H new ATOM 0 HB2 ARG A 5 -2.801 1.867 -12.271 1.00 5.04 H new ATOM 0 HB3 ARG A 5 -3.223 2.571 -13.819 1.00 5.04 H new ATOM 0 HG2 ARG A 5 -0.842 1.732 -14.563 1.00 3.24 H new ATOM 0 HG3 ARG A 5 -0.954 0.696 -13.154 1.00 3.24 H new ATOM 0 HD2 ARG A 5 -3.149 0.832 -15.250 1.00 22.22 H new ATOM 0 HD3 ARG A 5 -1.797 -0.275 -15.379 1.00 22.22 H new ATOM 0 HE ARG A 5 -4.079 -0.484 -13.556 1.00 41.34 H new ATOM 0 HH11 ARG A 5 -0.731 -1.416 -14.177 1.00 0.33 H new ATOM 0 HH12 ARG A 5 -0.832 -2.873 -13.182 1.00 0.33 H new ATOM 0 HH21 ARG A 5 -4.200 -2.356 -12.279 1.00 44.44 H new ATOM 0 HH22 ARG A 5 -2.787 -3.403 -12.112 1.00 44.44 H new ATOM 82 N HIS A 6 -2.325 5.798 -13.420 1.00 52.33 N ATOM 83 CA HIS A 6 -3.169 6.987 -13.360 1.00 62.33 C ATOM 84 C HIS A 6 -4.323 6.885 -14.353 1.00 65.45 C ATOM 85 O HIS A 6 -5.474 7.158 -14.013 1.00 24.22 O ATOM 86 CB HIS A 6 -2.342 8.240 -13.648 1.00 42.05 C ATOM 87 CG HIS A 6 -2.894 9.480 -13.017 1.00 12.55 C ATOM 88 ND1 HIS A 6 -2.133 10.339 -12.252 1.00 65.20 N ATOM 89 CD2 HIS A 6 -4.141 10.006 -13.040 1.00 52.35 C ATOM 90 CE1 HIS A 6 -2.888 11.338 -11.832 1.00 5.14 C ATOM 91 NE2 HIS A 6 -4.111 11.160 -12.297 1.00 1.23 N ATOM 0 H HIS A 6 -1.557 5.859 -14.088 1.00 52.33 H new ATOM 0 HA HIS A 6 -3.584 7.058 -12.354 1.00 62.33 H new ATOM 0 HB2 HIS A 6 -1.324 8.083 -13.292 1.00 42.05 H new ATOM 0 HB3 HIS A 6 -2.283 8.386 -14.727 1.00 42.05 H new ATOM 0 HD2 HIS A 6 -5.000 9.594 -13.549 1.00 52.35 H new ATOM 0 HE1 HIS A 6 -2.561 12.161 -11.213 1.00 5.14 H new ATOM 0 HE2 HIS A 6 -4.904 11.779 -12.131 1.00 1.23 H new ATOM 99 N ASP A 7 -4.006 6.491 -15.582 1.00 61.20 N ATOM 100 CA ASP A 7 -5.016 6.352 -16.625 1.00 10.43 C ATOM 101 C ASP A 7 -4.853 5.030 -17.367 1.00 32.30 C ATOM 102 O ASP A 7 -5.630 4.095 -17.169 1.00 2.53 O ATOM 103 CB ASP A 7 -4.926 7.519 -17.610 1.00 22.21 C ATOM 104 CG ASP A 7 -5.603 8.771 -17.088 1.00 43.01 C ATOM 105 OD1 ASP A 7 -5.293 9.182 -15.951 1.00 0.24 O ATOM 106 OD2 ASP A 7 -6.443 9.339 -17.817 1.00 42.40 O ATOM 0 H ASP A 7 -3.058 6.262 -15.880 1.00 61.20 H new ATOM 0 HA ASP A 7 -5.997 6.362 -16.150 1.00 10.43 H new ATOM 0 HB2 ASP A 7 -3.878 7.736 -17.817 1.00 22.21 H new ATOM 0 HB3 ASP A 7 -5.384 7.229 -18.555 1.00 22.21 H new ATOM 111 N SER A 8 -3.839 4.958 -18.223 1.00 41.32 N ATOM 112 CA SER A 8 -3.577 3.752 -18.999 1.00 70.21 C ATOM 113 C SER A 8 -4.836 3.289 -19.726 1.00 51.41 C ATOM 114 O SER A 8 -5.235 2.130 -19.625 1.00 23.03 O ATOM 115 CB SER A 8 -3.062 2.636 -18.088 1.00 44.01 C ATOM 116 OG SER A 8 -2.391 1.636 -18.836 1.00 3.44 O ATOM 0 H SER A 8 -3.185 5.721 -18.397 1.00 41.32 H new ATOM 0 HA SER A 8 -2.815 3.987 -19.742 1.00 70.21 H new ATOM 0 HB2 SER A 8 -2.384 3.054 -17.343 1.00 44.01 H new ATOM 0 HB3 SER A 8 -3.896 2.191 -17.546 1.00 44.01 H new ATOM 0 HG SER A 8 -2.070 0.935 -18.231 1.00 3.44 H new ATOM 122 N GLY A 9 -5.459 4.207 -20.460 1.00 63.34 N ATOM 123 CA GLY A 9 -6.666 3.875 -21.194 1.00 12.31 C ATOM 124 C GLY A 9 -6.778 4.636 -22.500 1.00 72.02 C ATOM 125 O GLY A 9 -7.869 5.051 -22.894 1.00 23.25 O ATOM 0 H GLY A 9 -5.149 5.174 -20.559 1.00 63.34 H new ATOM 0 HA2 GLY A 9 -6.680 2.804 -21.398 1.00 12.31 H new ATOM 0 HA3 GLY A 9 -7.536 4.093 -20.574 1.00 12.31 H new ATOM 129 N TYR A 10 -5.648 4.821 -23.174 1.00 14.33 N ATOM 130 CA TYR A 10 -5.624 5.541 -24.441 1.00 45.24 C ATOM 131 C TYR A 10 -4.963 4.703 -25.531 1.00 65.32 C ATOM 132 O TYR A 10 -4.387 3.651 -25.256 1.00 22.32 O ATOM 133 CB TYR A 10 -4.881 6.869 -24.283 1.00 51.23 C ATOM 134 CG TYR A 10 -5.330 7.934 -25.259 1.00 31.33 C ATOM 135 CD1 TYR A 10 -6.649 8.370 -25.282 1.00 51.31 C ATOM 136 CD2 TYR A 10 -4.436 8.502 -26.157 1.00 40.24 C ATOM 137 CE1 TYR A 10 -7.064 9.342 -26.172 1.00 11.11 C ATOM 138 CE2 TYR A 10 -4.842 9.476 -27.050 1.00 22.44 C ATOM 139 CZ TYR A 10 -6.157 9.892 -27.053 1.00 43.02 C ATOM 140 OH TYR A 10 -6.565 10.860 -27.941 1.00 52.45 O ATOM 0 H TYR A 10 -4.737 4.482 -22.864 1.00 14.33 H new ATOM 0 HA TYR A 10 -6.654 5.741 -24.736 1.00 45.24 H new ATOM 0 HB2 TYR A 10 -5.023 7.236 -23.267 1.00 51.23 H new ATOM 0 HB3 TYR A 10 -3.813 6.696 -24.413 1.00 51.23 H new ATOM 0 HD1 TYR A 10 -7.362 7.942 -24.593 1.00 51.31 H new ATOM 0 HD2 TYR A 10 -3.406 8.177 -26.158 1.00 40.24 H new ATOM 0 HE1 TYR A 10 -8.093 9.669 -26.178 1.00 11.11 H new ATOM 0 HE2 TYR A 10 -4.134 9.909 -27.741 1.00 22.44 H new ATOM 0 HH TYR A 10 -5.804 11.143 -28.490 1.00 52.45 H new ATOM 150 N GLU A 11 -5.050 5.178 -26.770 1.00 11.25 N ATOM 151 CA GLU A 11 -4.461 4.473 -27.901 1.00 62.34 C ATOM 152 C GLU A 11 -2.957 4.723 -27.976 1.00 14.32 C ATOM 153 O GLU A 11 -2.218 3.953 -28.588 1.00 23.30 O ATOM 154 CB GLU A 11 -5.127 4.911 -29.207 1.00 52.01 C ATOM 155 CG GLU A 11 -5.130 6.416 -29.414 1.00 5.31 C ATOM 156 CD GLU A 11 -5.355 6.806 -30.862 1.00 32.02 C ATOM 157 OE1 GLU A 11 -5.081 5.971 -31.750 1.00 11.53 O ATOM 158 OE2 GLU A 11 -5.805 7.945 -31.107 1.00 74.52 O ATOM 0 H GLU A 11 -5.523 6.048 -27.015 1.00 11.25 H new ATOM 0 HA GLU A 11 -4.628 3.406 -27.756 1.00 62.34 H new ATOM 0 HB2 GLU A 11 -4.612 4.439 -30.044 1.00 52.01 H new ATOM 0 HB3 GLU A 11 -6.155 4.549 -29.220 1.00 52.01 H new ATOM 0 HG2 GLU A 11 -5.909 6.862 -28.796 1.00 5.31 H new ATOM 0 HG3 GLU A 11 -4.179 6.827 -29.074 1.00 5.31 H new ATOM 165 N VAL A 12 -2.512 5.807 -27.348 1.00 53.44 N ATOM 166 CA VAL A 12 -1.098 6.161 -27.342 1.00 63.43 C ATOM 167 C VAL A 12 -0.238 4.979 -26.907 1.00 12.10 C ATOM 168 O VAL A 12 -0.321 4.525 -25.765 1.00 62.44 O ATOM 169 CB VAL A 12 -0.821 7.354 -26.409 1.00 12.12 C ATOM 170 CG1 VAL A 12 -1.350 7.072 -25.011 1.00 3.24 C ATOM 171 CG2 VAL A 12 0.667 7.668 -26.372 1.00 71.51 C ATOM 0 H VAL A 12 -3.111 6.455 -26.837 1.00 53.44 H new ATOM 0 HA VAL A 12 -0.838 6.441 -28.363 1.00 63.43 H new ATOM 0 HB VAL A 12 -1.343 8.227 -26.800 1.00 12.12 H new ATOM 0 HG11 VAL A 12 -1.145 7.926 -24.365 1.00 3.24 H new ATOM 0 HG12 VAL A 12 -2.426 6.901 -25.057 1.00 3.24 H new ATOM 0 HG13 VAL A 12 -0.859 6.186 -24.608 1.00 3.24 H new ATOM 0 HG21 VAL A 12 0.844 8.514 -25.708 1.00 71.51 H new ATOM 0 HG22 VAL A 12 1.213 6.799 -26.006 1.00 71.51 H new ATOM 0 HG23 VAL A 12 1.011 7.917 -27.376 1.00 71.51 H new ATOM 181 N HIS A 13 0.588 4.485 -27.824 1.00 52.51 N ATOM 182 CA HIS A 13 1.465 3.356 -27.535 1.00 13.43 C ATOM 183 C HIS A 13 2.733 3.821 -26.826 1.00 3.40 C ATOM 184 O HIS A 13 3.413 3.033 -26.168 1.00 4.51 O ATOM 185 CB HIS A 13 1.828 2.622 -28.825 1.00 72.54 C ATOM 186 CG HIS A 13 0.975 1.419 -29.090 1.00 62.10 C ATOM 187 ND1 HIS A 13 1.472 0.246 -29.619 1.00 14.12 N ATOM 188 CD2 HIS A 13 -0.348 1.211 -28.894 1.00 41.32 C ATOM 189 CE1 HIS A 13 0.490 -0.630 -29.738 1.00 64.33 C ATOM 190 NE2 HIS A 13 -0.624 -0.070 -29.305 1.00 53.40 N ATOM 0 H HIS A 13 0.668 4.849 -28.773 1.00 52.51 H new ATOM 0 HA HIS A 13 0.931 2.672 -26.875 1.00 13.43 H new ATOM 0 HB2 HIS A 13 1.739 3.312 -29.664 1.00 72.54 H new ATOM 0 HB3 HIS A 13 2.872 2.313 -28.776 1.00 72.54 H new ATOM 0 HD2 HIS A 13 -1.055 1.920 -28.490 1.00 41.32 H new ATOM 0 HE1 HIS A 13 0.583 -1.634 -30.124 1.00 64.33 H new ATOM 0 HE2 HIS A 13 -1.541 -0.516 -29.280 1.00 53.40 H new ATOM 198 N HIS A 14 3.047 5.106 -26.966 1.00 34.34 N ATOM 199 CA HIS A 14 4.234 5.676 -26.339 1.00 31.52 C ATOM 200 C HIS A 14 4.169 5.531 -24.821 1.00 43.42 C ATOM 201 O HIS A 14 5.197 5.543 -24.144 1.00 33.32 O ATOM 202 CB HIS A 14 4.378 7.150 -26.717 1.00 24.10 C ATOM 203 CG HIS A 14 5.799 7.623 -26.751 1.00 11.22 C ATOM 204 ND1 HIS A 14 6.398 8.283 -25.698 1.00 72.32 N ATOM 205 CD2 HIS A 14 6.741 7.528 -27.718 1.00 21.21 C ATOM 206 CE1 HIS A 14 7.646 8.574 -26.017 1.00 62.01 C ATOM 207 NE2 HIS A 14 7.880 8.126 -27.238 1.00 12.34 N ATOM 0 H HIS A 14 2.496 5.771 -27.508 1.00 34.34 H new ATOM 0 HA HIS A 14 5.105 5.129 -26.701 1.00 31.52 H new ATOM 0 HB2 HIS A 14 3.926 7.312 -27.696 1.00 24.10 H new ATOM 0 HB3 HIS A 14 3.819 7.756 -26.004 1.00 24.10 H new ATOM 0 HD2 HIS A 14 6.619 7.067 -28.687 1.00 21.21 H new ATOM 0 HE1 HIS A 14 8.355 9.090 -25.387 1.00 62.01 H new ATOM 0 HE2 HIS A 14 8.763 8.211 -27.742 1.00 12.34 H new ATOM 215 N GLN A 15 2.956 5.397 -24.296 1.00 21.25 N ATOM 216 CA GLN A 15 2.759 5.252 -22.858 1.00 53.21 C ATOM 217 C GLN A 15 3.136 3.849 -22.395 1.00 72.34 C ATOM 218 O GLN A 15 3.151 3.561 -21.198 1.00 74.14 O ATOM 219 CB GLN A 15 1.304 5.550 -22.489 1.00 44.12 C ATOM 220 CG GLN A 15 0.388 4.343 -22.604 1.00 71.25 C ATOM 221 CD GLN A 15 -1.072 4.729 -22.735 1.00 73.21 C ATOM 222 OE1 GLN A 15 -1.485 5.801 -22.291 1.00 31.50 O ATOM 223 NE2 GLN A 15 -1.863 3.855 -23.347 1.00 54.42 N ATOM 0 H GLN A 15 2.095 5.386 -24.844 1.00 21.25 H new ATOM 0 HA GLN A 15 3.409 5.967 -22.354 1.00 53.21 H new ATOM 0 HB2 GLN A 15 1.267 5.928 -21.467 1.00 44.12 H new ATOM 0 HB3 GLN A 15 0.929 6.343 -23.136 1.00 44.12 H new ATOM 0 HG2 GLN A 15 0.682 3.750 -23.470 1.00 71.25 H new ATOM 0 HG3 GLN A 15 0.515 3.710 -21.726 1.00 71.25 H new ATOM 0 HE21 GLN A 15 -1.478 2.979 -23.700 1.00 54.42 H new ATOM 0 HE22 GLN A 15 -2.855 4.060 -23.464 1.00 54.42 H new ATOM 232 N LYS A 16 3.440 2.978 -23.352 1.00 31.35 N ATOM 233 CA LYS A 16 3.818 1.604 -23.043 1.00 62.34 C ATOM 234 C LYS A 16 4.937 1.567 -22.007 1.00 63.35 C ATOM 235 O LYS A 16 5.094 0.583 -21.283 1.00 22.00 O ATOM 236 CB LYS A 16 4.262 0.878 -24.315 1.00 62.33 C ATOM 237 CG LYS A 16 4.609 -0.584 -24.092 1.00 5.14 C ATOM 238 CD LYS A 16 3.397 -1.383 -23.645 1.00 31.21 C ATOM 239 CE LYS A 16 3.457 -1.704 -22.159 1.00 51.53 C ATOM 240 NZ LYS A 16 2.810 -3.008 -21.847 1.00 23.05 N ATOM 0 H LYS A 16 3.432 3.199 -24.348 1.00 31.35 H new ATOM 0 HA LYS A 16 2.946 1.098 -22.628 1.00 62.34 H new ATOM 0 HB2 LYS A 16 3.467 0.945 -25.058 1.00 62.33 H new ATOM 0 HB3 LYS A 16 5.130 1.389 -24.731 1.00 62.33 H new ATOM 0 HG2 LYS A 16 5.006 -1.009 -25.014 1.00 5.14 H new ATOM 0 HG3 LYS A 16 5.395 -0.662 -23.340 1.00 5.14 H new ATOM 0 HD2 LYS A 16 2.489 -0.819 -23.860 1.00 31.21 H new ATOM 0 HD3 LYS A 16 3.340 -2.310 -24.216 1.00 31.21 H new ATOM 0 HE2 LYS A 16 4.497 -1.728 -21.834 1.00 51.53 H new ATOM 0 HE3 LYS A 16 2.965 -0.911 -21.596 1.00 51.53 H new ATOM 0 HZ1 LYS A 16 2.872 -3.190 -20.825 1.00 23.05 H new ATOM 0 HZ2 LYS A 16 1.811 -2.977 -22.133 1.00 23.05 H new ATOM 0 HZ3 LYS A 16 3.295 -3.769 -22.364 1.00 23.05 H new ATOM 254 N LEU A 17 5.712 2.644 -21.941 1.00 54.13 N ATOM 255 CA LEU A 17 6.816 2.736 -20.992 1.00 73.52 C ATOM 256 C LEU A 17 6.323 2.538 -19.562 1.00 75.04 C ATOM 257 O LEU A 17 7.098 2.202 -18.668 1.00 5.14 O ATOM 258 CB LEU A 17 7.513 4.091 -21.120 1.00 65.34 C ATOM 259 CG LEU A 17 8.269 4.577 -19.883 1.00 35.22 C ATOM 260 CD1 LEU A 17 9.465 5.424 -20.286 1.00 42.11 C ATOM 261 CD2 LEU A 17 7.341 5.362 -18.967 1.00 23.15 C ATOM 0 H LEU A 17 5.596 3.466 -22.534 1.00 54.13 H new ATOM 0 HA LEU A 17 7.529 1.944 -21.224 1.00 73.52 H new ATOM 0 HB2 LEU A 17 8.215 4.039 -21.953 1.00 65.34 H new ATOM 0 HB3 LEU A 17 6.764 4.839 -21.381 1.00 65.34 H new ATOM 0 HG LEU A 17 8.635 3.706 -19.339 1.00 35.22 H new ATOM 0 HD11 LEU A 17 9.990 5.761 -19.392 1.00 42.11 H new ATOM 0 HD12 LEU A 17 10.140 4.830 -20.902 1.00 42.11 H new ATOM 0 HD13 LEU A 17 9.123 6.290 -20.853 1.00 42.11 H new ATOM 0 HD21 LEU A 17 7.895 5.701 -18.091 1.00 23.15 H new ATOM 0 HD22 LEU A 17 6.946 6.225 -19.503 1.00 23.15 H new ATOM 0 HD23 LEU A 17 6.517 4.723 -18.650 1.00 23.15 H new ATOM 273 N VAL A 18 5.026 2.747 -19.355 1.00 22.22 N ATOM 274 CA VAL A 18 4.428 2.588 -18.035 1.00 2.55 C ATOM 275 C VAL A 18 4.700 1.198 -17.471 1.00 50.12 C ATOM 276 O VAL A 18 4.623 0.981 -16.262 1.00 24.42 O ATOM 277 CB VAL A 18 2.907 2.825 -18.075 1.00 51.54 C ATOM 278 CG1 VAL A 18 2.241 1.855 -19.039 1.00 32.24 C ATOM 279 CG2 VAL A 18 2.311 2.700 -16.681 1.00 72.45 C ATOM 0 H VAL A 18 4.370 3.027 -20.084 1.00 22.22 H new ATOM 0 HA VAL A 18 4.888 3.335 -17.388 1.00 2.55 H new ATOM 0 HB VAL A 18 2.724 3.838 -18.433 1.00 51.54 H new ATOM 0 HG11 VAL A 18 1.166 2.037 -19.054 1.00 32.24 H new ATOM 0 HG12 VAL A 18 2.648 2.000 -20.040 1.00 32.24 H new ATOM 0 HG13 VAL A 18 2.431 0.832 -18.715 1.00 32.24 H new ATOM 0 HG21 VAL A 18 1.235 2.871 -16.728 1.00 72.45 H new ATOM 0 HG22 VAL A 18 2.503 1.700 -16.292 1.00 72.45 H new ATOM 0 HG23 VAL A 18 2.767 3.440 -16.023 1.00 72.45 H new ATOM 289 N PHE A 19 5.018 0.259 -18.356 1.00 44.10 N ATOM 290 CA PHE A 19 5.302 -1.112 -17.947 1.00 54.25 C ATOM 291 C PHE A 19 6.309 -1.141 -16.802 1.00 10.22 C ATOM 292 O PHE A 19 6.290 -2.045 -15.966 1.00 14.52 O ATOM 293 CB PHE A 19 5.836 -1.919 -19.132 1.00 60.41 C ATOM 294 CG PHE A 19 7.302 -1.715 -19.384 1.00 45.33 C ATOM 295 CD1 PHE A 19 7.766 -0.530 -19.933 1.00 72.15 C ATOM 296 CD2 PHE A 19 8.218 -2.707 -19.073 1.00 34.44 C ATOM 297 CE1 PHE A 19 9.115 -0.338 -20.167 1.00 33.35 C ATOM 298 CE2 PHE A 19 9.568 -2.521 -19.303 1.00 34.10 C ATOM 299 CZ PHE A 19 10.017 -1.336 -19.852 1.00 14.23 C ATOM 0 H PHE A 19 5.086 0.422 -19.361 1.00 44.10 H new ATOM 0 HA PHE A 19 4.372 -1.561 -17.600 1.00 54.25 H new ATOM 0 HB2 PHE A 19 5.650 -2.978 -18.953 1.00 60.41 H new ATOM 0 HB3 PHE A 19 5.280 -1.645 -20.028 1.00 60.41 H new ATOM 0 HD1 PHE A 19 7.065 0.253 -20.181 1.00 72.15 H new ATOM 0 HD2 PHE A 19 7.873 -3.637 -18.646 1.00 34.44 H new ATOM 0 HE1 PHE A 19 9.463 0.590 -20.595 1.00 33.35 H new ATOM 0 HE2 PHE A 19 10.271 -3.302 -19.054 1.00 34.10 H new ATOM 0 HZ PHE A 19 11.071 -1.190 -20.035 1.00 14.23 H new ATOM 309 N PHE A 20 7.189 -0.146 -16.770 1.00 41.44 N ATOM 310 CA PHE A 20 8.206 -0.057 -15.729 1.00 11.20 C ATOM 311 C PHE A 20 7.577 -0.174 -14.344 1.00 22.14 C ATOM 312 O PHE A 20 8.208 -0.656 -13.403 1.00 12.41 O ATOM 313 CB PHE A 20 8.971 1.264 -15.844 1.00 75.54 C ATOM 314 CG PHE A 20 8.297 2.409 -15.145 1.00 52.52 C ATOM 315 CD1 PHE A 20 7.074 2.887 -15.589 1.00 61.33 C ATOM 316 CD2 PHE A 20 8.886 3.009 -14.044 1.00 13.13 C ATOM 317 CE1 PHE A 20 6.452 3.942 -14.948 1.00 65.42 C ATOM 318 CE2 PHE A 20 8.269 4.064 -13.398 1.00 55.12 C ATOM 319 CZ PHE A 20 7.050 4.530 -13.851 1.00 12.24 C ATOM 0 H PHE A 20 7.218 0.611 -17.454 1.00 41.44 H new ATOM 0 HA PHE A 20 8.902 -0.885 -15.864 1.00 11.20 H new ATOM 0 HB2 PHE A 20 9.971 1.133 -15.429 1.00 75.54 H new ATOM 0 HB3 PHE A 20 9.093 1.513 -16.898 1.00 75.54 H new ATOM 0 HD1 PHE A 20 6.602 2.430 -16.446 1.00 61.33 H new ATOM 0 HD2 PHE A 20 9.839 2.648 -13.686 1.00 13.13 H new ATOM 0 HE1 PHE A 20 5.500 4.306 -15.305 1.00 65.42 H new ATOM 0 HE2 PHE A 20 8.739 4.523 -12.541 1.00 55.12 H new ATOM 0 HZ PHE A 20 6.565 5.353 -13.348 1.00 12.24 H new ATOM 329 N ALA A 21 6.330 0.271 -14.227 1.00 23.53 N ATOM 330 CA ALA A 21 5.615 0.215 -12.958 1.00 21.41 C ATOM 331 C ALA A 21 4.769 -1.051 -12.860 1.00 5.44 C ATOM 332 O ALA A 21 4.457 -1.515 -11.764 1.00 13.22 O ATOM 333 CB ALA A 21 4.742 1.449 -12.789 1.00 44.50 C ATOM 0 H ALA A 21 5.794 0.674 -14.996 1.00 23.53 H new ATOM 0 HA ALA A 21 6.352 0.192 -12.155 1.00 21.41 H new ATOM 0 HB1 ALA A 21 4.214 1.394 -11.837 1.00 44.50 H new ATOM 0 HB2 ALA A 21 5.367 2.342 -12.806 1.00 44.50 H new ATOM 0 HB3 ALA A 21 4.019 1.497 -13.603 1.00 44.50 H new ATOM 339 N GLU A 22 4.403 -1.603 -14.012 1.00 15.31 N ATOM 340 CA GLU A 22 3.591 -2.814 -14.054 1.00 4.31 C ATOM 341 C GLU A 22 4.448 -4.051 -13.800 1.00 34.11 C ATOM 342 O GLU A 22 3.927 -5.147 -13.591 1.00 60.00 O ATOM 343 CB GLU A 22 2.887 -2.936 -15.407 1.00 24.01 C ATOM 344 CG GLU A 22 1.663 -3.836 -15.377 1.00 44.21 C ATOM 345 CD GLU A 22 1.393 -4.498 -16.714 1.00 40.54 C ATOM 346 OE1 GLU A 22 1.840 -3.956 -17.746 1.00 44.44 O ATOM 347 OE2 GLU A 22 0.734 -5.558 -16.728 1.00 72.21 O ATOM 0 H GLU A 22 4.655 -1.232 -14.928 1.00 15.31 H new ATOM 0 HA GLU A 22 2.840 -2.745 -13.267 1.00 4.31 H new ATOM 0 HB2 GLU A 22 2.589 -1.943 -15.743 1.00 24.01 H new ATOM 0 HB3 GLU A 22 3.594 -3.322 -16.141 1.00 24.01 H new ATOM 0 HG2 GLU A 22 1.800 -4.605 -14.616 1.00 44.21 H new ATOM 0 HG3 GLU A 22 0.792 -3.249 -15.084 1.00 44.21 H new ATOM 354 N ASP A 23 5.763 -3.867 -13.820 1.00 60.12 N ATOM 355 CA ASP A 23 6.693 -4.967 -13.592 1.00 35.41 C ATOM 356 C ASP A 23 7.134 -5.012 -12.132 1.00 42.44 C ATOM 357 O ASP A 23 8.240 -5.453 -11.821 1.00 4.13 O ATOM 358 CB ASP A 23 7.913 -4.829 -14.503 1.00 62.41 C ATOM 359 CG ASP A 23 7.599 -5.166 -15.947 1.00 74.53 C ATOM 360 OD1 ASP A 23 6.429 -5.004 -16.354 1.00 33.24 O ATOM 361 OD2 ASP A 23 8.522 -5.592 -16.672 1.00 5.33 O ATOM 0 H ASP A 23 6.210 -2.966 -13.992 1.00 60.12 H new ATOM 0 HA ASP A 23 6.179 -5.899 -13.826 1.00 35.41 H new ATOM 0 HB2 ASP A 23 8.292 -3.809 -14.445 1.00 62.41 H new ATOM 0 HB3 ASP A 23 8.707 -5.485 -14.144 1.00 62.41 H new ATOM 366 N VAL A 24 6.262 -4.550 -11.241 1.00 63.43 N ATOM 367 CA VAL A 24 6.562 -4.537 -9.814 1.00 60.15 C ATOM 368 C VAL A 24 6.892 -5.937 -9.309 1.00 61.23 C ATOM 369 O VAL A 24 7.646 -6.101 -8.351 1.00 61.01 O ATOM 370 CB VAL A 24 5.383 -3.973 -8.999 1.00 25.54 C ATOM 371 CG1 VAL A 24 5.295 -2.464 -9.161 1.00 51.32 C ATOM 372 CG2 VAL A 24 4.081 -4.640 -9.415 1.00 31.14 C ATOM 0 H VAL A 24 5.343 -4.180 -11.482 1.00 63.43 H new ATOM 0 HA VAL A 24 7.430 -3.892 -9.678 1.00 60.15 H new ATOM 0 HB VAL A 24 5.555 -4.191 -7.945 1.00 25.54 H new ATOM 0 HG11 VAL A 24 4.456 -2.084 -8.578 1.00 51.32 H new ATOM 0 HG12 VAL A 24 6.219 -2.006 -8.809 1.00 51.32 H new ATOM 0 HG13 VAL A 24 5.147 -2.219 -10.213 1.00 51.32 H new ATOM 0 HG21 VAL A 24 3.259 -4.230 -8.829 1.00 31.14 H new ATOM 0 HG22 VAL A 24 3.900 -4.455 -10.474 1.00 31.14 H new ATOM 0 HG23 VAL A 24 4.150 -5.714 -9.241 1.00 31.14 H new ATOM 382 N GLY A 25 6.322 -6.946 -9.962 1.00 12.33 N ATOM 383 CA GLY A 25 6.568 -8.320 -9.565 1.00 13.35 C ATOM 384 C GLY A 25 7.717 -8.947 -10.328 1.00 70.13 C ATOM 385 O GLY A 25 8.050 -8.512 -11.430 1.00 52.45 O ATOM 0 H GLY A 25 5.695 -6.836 -10.759 1.00 12.33 H new ATOM 0 HA2 GLY A 25 6.784 -8.353 -8.497 1.00 13.35 H new ATOM 0 HA3 GLY A 25 5.665 -8.909 -9.726 1.00 13.35 H new ATOM 389 N SER A 26 8.326 -9.972 -9.741 1.00 62.10 N ATOM 390 CA SER A 26 9.449 -10.657 -10.371 1.00 72.11 C ATOM 391 C SER A 26 9.017 -12.011 -10.927 1.00 12.34 C ATOM 392 O SER A 26 8.135 -12.668 -10.374 1.00 44.33 O ATOM 393 CB SER A 26 10.588 -10.845 -9.367 1.00 35.12 C ATOM 394 OG SER A 26 11.138 -9.598 -8.981 1.00 3.21 O ATOM 0 H SER A 26 8.061 -10.347 -8.830 1.00 62.10 H new ATOM 0 HA SER A 26 9.801 -10.040 -11.198 1.00 72.11 H new ATOM 0 HB2 SER A 26 10.218 -11.371 -8.487 1.00 35.12 H new ATOM 0 HB3 SER A 26 11.366 -11.469 -9.807 1.00 35.12 H new ATOM 0 HG SER A 26 11.863 -9.745 -8.338 1.00 3.21 H new ATOM 400 N ASN A 27 9.645 -12.421 -12.024 1.00 11.22 N ATOM 401 CA ASN A 27 9.326 -13.696 -12.656 1.00 12.13 C ATOM 402 C ASN A 27 10.188 -14.817 -12.084 1.00 62.12 C ATOM 403 O ASN A 27 11.352 -14.971 -12.455 1.00 2.14 O ATOM 404 CB ASN A 27 9.528 -13.603 -14.170 1.00 33.15 C ATOM 405 CG ASN A 27 8.617 -12.575 -14.812 1.00 74.34 C ATOM 406 OD1 ASN A 27 8.845 -11.371 -14.701 1.00 42.20 O ATOM 407 ND2 ASN A 27 7.577 -13.048 -15.490 1.00 32.12 N ATOM 0 H ASN A 27 10.378 -11.889 -12.494 1.00 11.22 H new ATOM 0 HA ASN A 27 8.280 -13.925 -12.449 1.00 12.13 H new ATOM 0 HB2 ASN A 27 10.566 -13.346 -14.380 1.00 33.15 H new ATOM 0 HB3 ASN A 27 9.344 -14.579 -14.619 1.00 33.15 H new ATOM 0 HD21 ASN A 27 6.929 -12.404 -15.944 1.00 32.12 H new ATOM 0 HD22 ASN A 27 7.426 -14.055 -15.556 1.00 32.12 H new ATOM 414 N LYS A 28 9.609 -15.599 -11.180 1.00 32.15 N ATOM 415 CA LYS A 28 10.322 -16.708 -10.557 1.00 31.10 C ATOM 416 C LYS A 28 10.275 -17.950 -11.441 1.00 75.21 C ATOM 417 O LYS A 28 11.310 -18.515 -11.790 1.00 70.24 O ATOM 418 CB LYS A 28 9.720 -17.022 -9.185 1.00 64.33 C ATOM 419 CG LYS A 28 10.125 -16.036 -8.104 1.00 14.35 C ATOM 420 CD LYS A 28 9.959 -16.631 -6.715 1.00 73.24 C ATOM 421 CE LYS A 28 8.492 -16.819 -6.361 1.00 75.54 C ATOM 422 NZ LYS A 28 8.304 -17.120 -4.915 1.00 61.51 N ATOM 0 H LYS A 28 8.647 -15.485 -10.862 1.00 32.15 H new ATOM 0 HA LYS A 28 11.364 -16.413 -10.431 1.00 31.10 H new ATOM 0 HB2 LYS A 28 8.633 -17.031 -9.268 1.00 64.33 H new ATOM 0 HB3 LYS A 28 10.025 -18.024 -8.884 1.00 64.33 H new ATOM 0 HG2 LYS A 28 11.163 -15.739 -8.252 1.00 14.35 H new ATOM 0 HG3 LYS A 28 9.520 -15.133 -8.189 1.00 14.35 H new ATOM 0 HD2 LYS A 28 10.472 -17.591 -6.666 1.00 73.24 H new ATOM 0 HD3 LYS A 28 10.431 -15.979 -5.980 1.00 73.24 H new ATOM 0 HE2 LYS A 28 7.938 -15.917 -6.619 1.00 75.54 H new ATOM 0 HE3 LYS A 28 8.076 -17.630 -6.958 1.00 75.54 H new ATOM 0 HZ1 LYS A 28 7.291 -17.241 -4.715 1.00 61.51 H new ATOM 0 HZ2 LYS A 28 8.812 -17.995 -4.674 1.00 61.51 H new ATOM 0 HZ3 LYS A 28 8.678 -16.334 -4.345 1.00 61.51 H new ATOM 436 N GLY A 29 9.065 -18.369 -11.801 1.00 20.40 N ATOM 437 CA GLY A 29 8.906 -19.541 -12.642 1.00 50.05 C ATOM 438 C GLY A 29 7.935 -19.308 -13.783 1.00 61.11 C ATOM 439 O GLY A 29 6.726 -19.471 -13.621 1.00 62.20 O ATOM 0 H GLY A 29 8.193 -17.918 -11.525 1.00 20.40 H new ATOM 0 HA2 GLY A 29 9.876 -19.828 -13.047 1.00 50.05 H new ATOM 0 HA3 GLY A 29 8.555 -20.375 -12.035 1.00 50.05 H new ATOM 443 N ALA A 30 8.465 -18.924 -14.940 1.00 12.02 N ATOM 444 CA ALA A 30 7.637 -18.668 -16.112 1.00 33.52 C ATOM 445 C ALA A 30 7.908 -19.692 -17.209 1.00 51.23 C ATOM 446 O ALA A 30 7.999 -19.343 -18.387 1.00 25.32 O ATOM 447 CB ALA A 30 7.877 -17.259 -16.631 1.00 4.41 C ATOM 0 H ALA A 30 9.464 -18.783 -15.090 1.00 12.02 H new ATOM 0 HA ALA A 30 6.592 -18.760 -15.815 1.00 33.52 H new ATOM 0 HB1 ALA A 30 7.252 -17.082 -17.506 1.00 4.41 H new ATOM 0 HB2 ALA A 30 7.626 -16.537 -15.854 1.00 4.41 H new ATOM 0 HB3 ALA A 30 8.926 -17.146 -16.905 1.00 4.41 H new ATOM 453 N ILE A 31 8.036 -20.954 -16.816 1.00 30.41 N ATOM 454 CA ILE A 31 8.296 -22.028 -17.767 1.00 44.21 C ATOM 455 C ILE A 31 7.137 -22.190 -18.744 1.00 34.23 C ATOM 456 O ILE A 31 7.319 -22.659 -19.867 1.00 64.54 O ATOM 457 CB ILE A 31 8.541 -23.369 -17.050 1.00 15.31 C ATOM 458 CG1 ILE A 31 7.366 -23.700 -16.127 1.00 54.15 C ATOM 459 CG2 ILE A 31 9.841 -23.319 -16.263 1.00 24.14 C ATOM 460 CD1 ILE A 31 7.498 -25.040 -15.438 1.00 55.03 C ATOM 0 H ILE A 31 7.964 -21.259 -15.845 1.00 30.41 H new ATOM 0 HA ILE A 31 9.195 -21.751 -18.317 1.00 44.21 H new ATOM 0 HB ILE A 31 8.623 -24.156 -17.800 1.00 15.31 H new ATOM 0 HG12 ILE A 31 7.277 -22.919 -15.372 1.00 54.15 H new ATOM 0 HG13 ILE A 31 6.444 -23.688 -16.708 1.00 54.15 H new ATOM 0 HG21 ILE A 31 10.000 -24.274 -15.762 1.00 24.14 H new ATOM 0 HG22 ILE A 31 10.670 -23.123 -16.943 1.00 24.14 H new ATOM 0 HG23 ILE A 31 9.786 -22.524 -15.519 1.00 24.14 H new ATOM 0 HD11 ILE A 31 6.630 -25.208 -14.800 1.00 55.03 H new ATOM 0 HD12 ILE A 31 7.557 -25.830 -16.187 1.00 55.03 H new ATOM 0 HD13 ILE A 31 8.402 -25.049 -14.830 1.00 55.03 H new ATOM 472 N ILE A 32 5.944 -21.798 -18.308 1.00 42.32 N ATOM 473 CA ILE A 32 4.755 -21.897 -19.145 1.00 61.12 C ATOM 474 C ILE A 32 4.703 -20.763 -20.163 1.00 62.14 C ATOM 475 O ILE A 32 4.114 -20.903 -21.234 1.00 43.15 O ATOM 476 CB ILE A 32 3.468 -21.872 -18.300 1.00 31.22 C ATOM 477 CG1 ILE A 32 3.489 -23.000 -17.266 1.00 72.11 C ATOM 478 CG2 ILE A 32 2.244 -21.990 -19.195 1.00 53.24 C ATOM 479 CD1 ILE A 32 2.437 -22.852 -16.189 1.00 73.44 C ATOM 0 H ILE A 32 5.776 -21.409 -17.380 1.00 42.32 H new ATOM 0 HA ILE A 32 4.817 -22.850 -19.670 1.00 61.12 H new ATOM 0 HB ILE A 32 3.417 -20.920 -17.771 1.00 31.22 H new ATOM 0 HG12 ILE A 32 3.344 -23.952 -17.776 1.00 72.11 H new ATOM 0 HG13 ILE A 32 4.473 -23.035 -16.799 1.00 72.11 H new ATOM 0 HG21 ILE A 32 1.342 -21.971 -18.583 1.00 53.24 H new ATOM 0 HG22 ILE A 32 2.224 -21.156 -19.896 1.00 53.24 H new ATOM 0 HG23 ILE A 32 2.287 -22.928 -19.748 1.00 53.24 H new ATOM 0 HD11 ILE A 32 2.511 -23.686 -15.491 1.00 73.44 H new ATOM 0 HD12 ILE A 32 2.594 -21.916 -15.653 1.00 73.44 H new ATOM 0 HD13 ILE A 32 1.447 -22.847 -16.645 1.00 73.44 H new ATOM 491 N GLY A 33 5.326 -19.639 -19.822 1.00 11.03 N ATOM 492 CA GLY A 33 5.340 -18.497 -20.717 1.00 63.23 C ATOM 493 C GLY A 33 6.617 -18.414 -21.530 1.00 4.23 C ATOM 494 O GLY A 33 7.678 -18.081 -21.000 1.00 25.10 O ATOM 0 H GLY A 33 5.821 -19.499 -18.941 1.00 11.03 H new ATOM 0 HA2 GLY A 33 4.486 -18.558 -21.392 1.00 63.23 H new ATOM 0 HA3 GLY A 33 5.223 -17.582 -20.136 1.00 63.23 H new ATOM 498 N LEU A 34 6.517 -18.718 -22.819 1.00 3.20 N ATOM 499 CA LEU A 34 7.674 -18.677 -23.707 1.00 22.23 C ATOM 500 C LEU A 34 8.102 -17.239 -23.979 1.00 14.52 C ATOM 501 O LEU A 34 9.293 -16.938 -24.050 1.00 53.43 O ATOM 502 CB LEU A 34 7.355 -19.385 -25.025 1.00 3.41 C ATOM 503 CG LEU A 34 8.557 -19.900 -25.818 1.00 31.54 C ATOM 504 CD1 LEU A 34 8.113 -20.915 -26.860 1.00 30.22 C ATOM 505 CD2 LEU A 34 9.297 -18.745 -26.476 1.00 71.54 C ATOM 0 H LEU A 34 5.647 -18.996 -23.273 1.00 3.20 H new ATOM 0 HA LEU A 34 8.498 -19.194 -23.214 1.00 22.23 H new ATOM 0 HB2 LEU A 34 6.698 -20.228 -24.812 1.00 3.41 H new ATOM 0 HB3 LEU A 34 6.795 -18.696 -25.658 1.00 3.41 H new ATOM 0 HG LEU A 34 9.239 -20.394 -25.127 1.00 31.54 H new ATOM 0 HD11 LEU A 34 8.981 -21.271 -27.415 1.00 30.22 H new ATOM 0 HD12 LEU A 34 7.629 -21.757 -26.365 1.00 30.22 H new ATOM 0 HD13 LEU A 34 7.410 -20.446 -27.548 1.00 30.22 H new ATOM 0 HD21 LEU A 34 10.149 -19.131 -27.036 1.00 71.54 H new ATOM 0 HD22 LEU A 34 8.624 -18.221 -27.155 1.00 71.54 H new ATOM 0 HD23 LEU A 34 9.649 -18.055 -25.710 1.00 71.54 H new ATOM 517 N MET A 35 7.121 -16.354 -24.128 1.00 3.43 N ATOM 518 CA MET A 35 7.397 -14.945 -24.388 1.00 75.44 C ATOM 519 C MET A 35 6.459 -14.050 -23.584 1.00 71.34 C ATOM 520 O MET A 35 5.342 -14.446 -23.249 1.00 64.13 O ATOM 521 CB MET A 35 7.253 -14.644 -25.881 1.00 42.53 C ATOM 522 CG MET A 35 5.821 -14.728 -26.384 1.00 10.14 C ATOM 523 SD MET A 35 5.690 -14.443 -28.159 1.00 54.31 S ATOM 524 CE MET A 35 5.604 -16.125 -28.767 1.00 21.41 C ATOM 0 H MET A 35 6.129 -16.587 -24.073 1.00 3.43 H new ATOM 0 HA MET A 35 8.421 -14.737 -24.079 1.00 75.44 H new ATOM 0 HB2 MET A 35 7.641 -13.645 -26.081 1.00 42.53 H new ATOM 0 HB3 MET A 35 7.869 -15.344 -26.445 1.00 42.53 H new ATOM 0 HG2 MET A 35 5.414 -15.711 -26.147 1.00 10.14 H new ATOM 0 HG3 MET A 35 5.211 -13.995 -25.856 1.00 10.14 H new ATOM 0 HE1 MET A 35 5.520 -16.115 -29.854 1.00 21.41 H new ATOM 0 HE2 MET A 35 6.507 -16.663 -28.478 1.00 21.41 H new ATOM 0 HE3 MET A 35 4.733 -16.622 -28.340 1.00 21.41 H new ATOM 534 N VAL A 36 6.920 -12.842 -23.277 1.00 50.15 N ATOM 535 CA VAL A 36 6.122 -11.890 -22.513 1.00 70.54 C ATOM 536 C VAL A 36 6.174 -10.501 -23.140 1.00 23.53 C ATOM 537 O VAL A 36 7.111 -10.171 -23.866 1.00 32.31 O ATOM 538 CB VAL A 36 6.602 -11.801 -21.052 1.00 73.35 C ATOM 539 CG1 VAL A 36 6.432 -13.141 -20.352 1.00 3.20 C ATOM 540 CG2 VAL A 36 8.050 -11.340 -20.995 1.00 10.40 C ATOM 0 H VAL A 36 7.842 -12.499 -23.546 1.00 50.15 H new ATOM 0 HA VAL A 36 5.095 -12.254 -22.528 1.00 70.54 H new ATOM 0 HB VAL A 36 5.990 -11.065 -20.530 1.00 73.35 H new ATOM 0 HG11 VAL A 36 6.776 -13.059 -19.321 1.00 3.20 H new ATOM 0 HG12 VAL A 36 5.380 -13.426 -20.362 1.00 3.20 H new ATOM 0 HG13 VAL A 36 7.018 -13.900 -20.871 1.00 3.20 H new ATOM 0 HG21 VAL A 36 8.373 -11.283 -19.956 1.00 10.40 H new ATOM 0 HG22 VAL A 36 8.679 -12.050 -21.532 1.00 10.40 H new ATOM 0 HG23 VAL A 36 8.137 -10.357 -21.457 1.00 10.40 H new ATOM 550 N GLY A 37 5.161 -9.690 -22.853 1.00 33.14 N ATOM 551 CA GLY A 37 5.110 -8.345 -23.395 1.00 64.24 C ATOM 552 C GLY A 37 5.886 -7.351 -22.554 1.00 71.01 C ATOM 553 O GLY A 37 6.251 -6.277 -23.029 1.00 45.23 O ATOM 0 H GLY A 37 4.374 -9.941 -22.254 1.00 33.14 H new ATOM 0 HA2 GLY A 37 5.511 -8.350 -24.409 1.00 64.24 H new ATOM 0 HA3 GLY A 37 4.071 -8.024 -23.465 1.00 64.24 H new ATOM 557 N GLY A 38 6.137 -7.709 -21.298 1.00 73.13 N ATOM 558 CA GLY A 38 6.871 -6.829 -20.408 1.00 54.43 C ATOM 559 C GLY A 38 8.249 -6.487 -20.938 1.00 24.24 C ATOM 560 O GLY A 38 8.841 -5.481 -20.546 1.00 23.41 O ATOM 0 H GLY A 38 5.845 -8.593 -20.881 1.00 73.13 H new ATOM 0 HA2 GLY A 38 6.303 -5.910 -20.261 1.00 54.43 H new ATOM 0 HA3 GLY A 38 6.968 -7.303 -19.432 1.00 54.43 H new ATOM 564 N VAL A 39 8.764 -7.328 -21.830 1.00 12.42 N ATOM 565 CA VAL A 39 10.082 -7.110 -22.413 1.00 62.23 C ATOM 566 C VAL A 39 9.972 -6.634 -23.858 1.00 23.54 C ATOM 567 O VAL A 39 10.853 -5.937 -24.362 1.00 31.33 O ATOM 568 CB VAL A 39 10.933 -8.393 -22.370 1.00 64.24 C ATOM 569 CG1 VAL A 39 11.212 -8.801 -20.932 1.00 21.41 C ATOM 570 CG2 VAL A 39 10.242 -9.517 -23.128 1.00 13.34 C ATOM 0 H VAL A 39 8.288 -8.166 -22.164 1.00 12.42 H new ATOM 0 HA VAL A 39 10.569 -6.339 -21.816 1.00 62.23 H new ATOM 0 HB VAL A 39 11.887 -8.191 -22.856 1.00 64.24 H new ATOM 0 HG11 VAL A 39 11.814 -9.709 -20.922 1.00 21.41 H new ATOM 0 HG12 VAL A 39 11.752 -8.001 -20.425 1.00 21.41 H new ATOM 0 HG13 VAL A 39 10.269 -8.985 -20.417 1.00 21.41 H new ATOM 0 HG21 VAL A 39 10.858 -10.416 -23.087 1.00 13.34 H new ATOM 0 HG22 VAL A 39 9.273 -9.720 -22.673 1.00 13.34 H new ATOM 0 HG23 VAL A 39 10.100 -9.221 -24.168 1.00 13.34 H new ATOM 580 N VAL A 40 8.884 -7.016 -24.519 1.00 42.43 N ATOM 581 CA VAL A 40 8.657 -6.627 -25.906 1.00 44.30 C ATOM 582 C VAL A 40 7.294 -5.965 -26.075 1.00 64.13 C ATOM 583 O VAL A 40 6.274 -6.501 -25.643 1.00 25.52 O ATOM 584 CB VAL A 40 8.748 -7.840 -26.851 1.00 50.41 C ATOM 585 CG1 VAL A 40 7.709 -8.886 -26.479 1.00 15.34 C ATOM 586 CG2 VAL A 40 8.580 -7.401 -28.298 1.00 2.21 C ATOM 0 H VAL A 40 8.146 -7.594 -24.117 1.00 42.43 H new ATOM 0 HA VAL A 40 9.439 -5.914 -26.167 1.00 44.30 H new ATOM 0 HB VAL A 40 9.735 -8.289 -26.743 1.00 50.41 H new ATOM 0 HG11 VAL A 40 7.789 -9.735 -27.158 1.00 15.34 H new ATOM 0 HG12 VAL A 40 7.880 -9.221 -25.456 1.00 15.34 H new ATOM 0 HG13 VAL A 40 6.712 -8.452 -26.556 1.00 15.34 H new ATOM 0 HG21 VAL A 40 8.647 -8.270 -28.952 1.00 2.21 H new ATOM 0 HG22 VAL A 40 7.607 -6.927 -28.424 1.00 2.21 H new ATOM 0 HG23 VAL A 40 9.366 -6.691 -28.556 1.00 2.21 H new