USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 464 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.671 X(o=-0.67,f=-0.47) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.183 USER MOD Single : A 28 THR OG1 : rot 40:sc= 0.202 USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.51 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.152 K(o=-0.15,f=0.91) USER MOD Single : A 46 ASN : amide:sc= -0.0545 K(o=-0.055,f=-1.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot -45:sc= 0.83 USER MOD Single : A 53 ASN : amide:sc= -0.477 X(o=-0.48,f=-0.22) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 5 1.397 5.002 -11.250 1.00 62.02 N ATOM 60 CA PHE A 5 2.053 5.170 -12.542 1.00 20.12 C ATOM 61 C PHE A 5 1.945 6.614 -13.023 1.00 72.11 C ATOM 62 O PHE A 5 1.221 7.422 -12.440 1.00 43.14 O ATOM 63 CB PHE A 5 1.436 4.228 -13.577 1.00 72.34 C ATOM 64 CG PHE A 5 1.980 2.829 -13.515 1.00 45.34 C ATOM 65 CD1 PHE A 5 1.657 1.992 -12.460 1.00 70.21 C ATOM 66 CD2 PHE A 5 2.816 2.353 -14.512 1.00 64.52 C ATOM 67 CE1 PHE A 5 2.156 0.704 -12.400 1.00 42.22 C ATOM 68 CE2 PHE A 5 3.318 1.066 -14.458 1.00 23.11 C ATOM 69 CZ PHE A 5 2.989 0.241 -13.400 1.00 12.20 C ATOM 0 HA PHE A 5 3.108 4.924 -12.421 1.00 20.12 H new ATOM 0 HB2 PHE A 5 0.356 4.196 -13.429 1.00 72.34 H new ATOM 0 HB3 PHE A 5 1.610 4.633 -14.574 1.00 72.34 H new ATOM 0 HD1 PHE A 5 1.008 2.350 -11.675 1.00 70.21 H new ATOM 0 HD2 PHE A 5 3.078 2.994 -15.340 1.00 64.52 H new ATOM 0 HE1 PHE A 5 1.895 0.061 -11.573 1.00 42.22 H new ATOM 0 HE2 PHE A 5 3.967 0.706 -15.243 1.00 23.11 H new ATOM 0 HZ PHE A 5 3.382 -0.764 -13.355 1.00 12.20 H new ATOM 79 N CYS A 6 2.670 6.931 -14.090 1.00 51.34 N ATOM 80 CA CYS A 6 2.658 8.277 -14.651 1.00 72.01 C ATOM 81 C CYS A 6 2.263 8.249 -16.125 1.00 31.32 C ATOM 82 O CYS A 6 2.648 7.343 -16.865 1.00 35.04 O ATOM 83 CB CYS A 6 4.032 8.931 -14.492 1.00 60.54 C ATOM 84 SG CYS A 6 4.515 9.235 -12.763 1.00 1.34 S ATOM 0 H CYS A 6 3.274 6.274 -14.584 1.00 51.34 H new ATOM 0 HA CYS A 6 1.919 8.864 -14.106 1.00 72.01 H new ATOM 0 HB2 CYS A 6 4.782 8.294 -14.961 1.00 60.54 H new ATOM 0 HB3 CYS A 6 4.036 9.878 -15.031 1.00 60.54 H new ATOM 89 N VAL A 7 1.493 9.247 -16.545 1.00 13.53 N ATOM 90 CA VAL A 7 1.046 9.339 -17.930 1.00 25.43 C ATOM 91 C VAL A 7 1.408 10.690 -18.536 1.00 23.12 C ATOM 92 O VAL A 7 1.385 11.714 -17.853 1.00 43.43 O ATOM 93 CB VAL A 7 -0.475 9.128 -18.044 1.00 60.23 C ATOM 94 CG1 VAL A 7 -0.920 9.224 -19.496 1.00 2.14 C ATOM 95 CG2 VAL A 7 -0.873 7.788 -17.444 1.00 14.13 C ATOM 0 H VAL A 7 1.165 10.004 -15.945 1.00 13.53 H new ATOM 0 HA VAL A 7 1.557 8.549 -18.480 1.00 25.43 H new ATOM 0 HB VAL A 7 -0.977 9.916 -17.482 1.00 60.23 H new ATOM 0 HG11 VAL A 7 -1.998 9.072 -19.557 1.00 2.14 H new ATOM 0 HG12 VAL A 7 -0.669 10.209 -19.889 1.00 2.14 H new ATOM 0 HG13 VAL A 7 -0.412 8.459 -20.084 1.00 2.14 H new ATOM 0 HG21 VAL A 7 -1.951 7.655 -17.533 1.00 14.13 H new ATOM 0 HG22 VAL A 7 -0.363 6.985 -17.977 1.00 14.13 H new ATOM 0 HG23 VAL A 7 -0.590 7.762 -16.392 1.00 14.13 H new ATOM 105 N TYR A 8 1.742 10.685 -19.822 1.00 34.14 N ATOM 106 CA TYR A 8 2.110 11.910 -20.520 1.00 44.43 C ATOM 107 C TYR A 8 1.077 12.262 -21.586 1.00 61.13 C ATOM 108 O TYR A 8 0.630 11.399 -22.342 1.00 32.10 O ATOM 109 CB TYR A 8 3.491 11.761 -21.162 1.00 31.21 C ATOM 110 CG TYR A 8 4.398 12.948 -20.930 1.00 62.13 C ATOM 111 CD1 TYR A 8 4.642 13.421 -19.647 1.00 25.20 C ATOM 112 CD2 TYR A 8 5.012 13.596 -21.995 1.00 41.01 C ATOM 113 CE1 TYR A 8 5.470 14.506 -19.431 1.00 21.40 C ATOM 114 CE2 TYR A 8 5.842 14.681 -21.788 1.00 64.44 C ATOM 115 CZ TYR A 8 6.068 15.132 -20.505 1.00 32.13 C ATOM 116 OH TYR A 8 6.894 16.212 -20.294 1.00 21.15 O ATOM 0 H TYR A 8 1.765 9.846 -20.402 1.00 34.14 H new ATOM 0 HA TYR A 8 2.141 12.718 -19.789 1.00 44.43 H new ATOM 0 HB2 TYR A 8 3.971 10.865 -20.768 1.00 31.21 H new ATOM 0 HB3 TYR A 8 3.369 11.612 -22.235 1.00 31.21 H new ATOM 0 HD1 TYR A 8 4.177 12.932 -18.804 1.00 25.20 H new ATOM 0 HD2 TYR A 8 4.837 13.246 -23.002 1.00 41.01 H new ATOM 0 HE1 TYR A 8 5.648 14.862 -18.427 1.00 21.40 H new ATOM 0 HE2 TYR A 8 6.311 15.173 -22.627 1.00 64.44 H new ATOM 0 HH TYR A 8 7.235 16.536 -21.154 1.00 21.15 H new ATOM 126 N TYR A 9 0.703 13.535 -21.641 1.00 1.31 N ATOM 127 CA TYR A 9 -0.279 14.003 -22.612 1.00 64.54 C ATOM 128 C TYR A 9 0.284 15.149 -23.447 1.00 71.01 C ATOM 129 O TYR A 9 1.403 15.608 -23.218 1.00 63.40 O ATOM 130 CB TYR A 9 -1.556 14.453 -21.902 1.00 1.23 C ATOM 131 CG TYR A 9 -2.287 13.331 -21.200 1.00 61.24 C ATOM 132 CD1 TYR A 9 -3.048 12.416 -21.918 1.00 50.20 C ATOM 133 CD2 TYR A 9 -2.217 13.185 -19.820 1.00 55.34 C ATOM 134 CE1 TYR A 9 -3.718 11.389 -21.282 1.00 13.44 C ATOM 135 CE2 TYR A 9 -2.883 12.161 -19.176 1.00 31.32 C ATOM 136 CZ TYR A 9 -3.632 11.266 -19.911 1.00 33.44 C ATOM 137 OH TYR A 9 -4.298 10.245 -19.272 1.00 70.50 O ATOM 0 H TYR A 9 1.065 14.262 -21.024 1.00 1.31 H new ATOM 0 HA TYR A 9 -0.516 13.174 -23.279 1.00 64.54 H new ATOM 0 HB2 TYR A 9 -1.304 15.223 -21.173 1.00 1.23 H new ATOM 0 HB3 TYR A 9 -2.225 14.911 -22.631 1.00 1.23 H new ATOM 0 HD1 TYR A 9 -3.117 12.510 -22.992 1.00 50.20 H new ATOM 0 HD2 TYR A 9 -1.632 13.884 -19.241 1.00 55.34 H new ATOM 0 HE1 TYR A 9 -4.306 10.687 -21.855 1.00 13.44 H new ATOM 0 HE2 TYR A 9 -2.818 12.061 -18.103 1.00 31.32 H new ATOM 0 HH TYR A 9 -4.133 10.300 -18.308 1.00 70.50 H new ATOM 147 N ASP A 10 -0.501 15.607 -24.416 1.00 12.33 N ATOM 148 CA ASP A 10 -0.084 16.702 -25.285 1.00 20.52 C ATOM 149 C ASP A 10 -1.078 17.856 -25.220 1.00 15.51 C ATOM 150 O ASP A 10 -2.261 17.656 -24.944 1.00 44.42 O ATOM 151 CB ASP A 10 0.054 16.211 -26.727 1.00 1.40 C ATOM 152 CG ASP A 10 1.356 16.652 -27.366 1.00 43.21 C ATOM 153 OD1 ASP A 10 2.425 16.382 -26.780 1.00 64.15 O ATOM 154 OD2 ASP A 10 1.306 17.268 -28.451 1.00 43.35 O ATOM 0 H ASP A 10 -1.430 15.237 -24.620 1.00 12.33 H new ATOM 0 HA ASP A 10 0.884 17.061 -24.937 1.00 20.52 H new ATOM 0 HB2 ASP A 10 -0.006 15.123 -26.745 1.00 1.40 H new ATOM 0 HB3 ASP A 10 -0.782 16.586 -27.317 1.00 1.40 H new ATOM 159 N GLY A 11 -0.590 19.067 -25.475 1.00 71.41 N ATOM 160 CA GLY A 11 -1.449 20.236 -25.439 1.00 61.13 C ATOM 161 C GLY A 11 -2.693 20.068 -26.289 1.00 30.42 C ATOM 162 O GLY A 11 -2.635 20.169 -27.515 1.00 31.13 O ATOM 0 H GLY A 11 0.385 19.259 -25.706 1.00 71.41 H new ATOM 0 HA2 GLY A 11 -1.741 20.437 -24.408 1.00 61.13 H new ATOM 0 HA3 GLY A 11 -0.890 21.105 -25.787 1.00 61.13 H new ATOM 166 N HIS A 12 -3.822 19.808 -25.637 1.00 52.10 N ATOM 167 CA HIS A 12 -5.086 19.624 -26.341 1.00 53.01 C ATOM 168 C HIS A 12 -6.249 19.544 -25.357 1.00 75.30 C ATOM 169 O HIS A 12 -6.209 18.778 -24.393 1.00 71.11 O ATOM 170 CB HIS A 12 -5.038 18.358 -27.196 1.00 72.44 C ATOM 171 CG HIS A 12 -4.811 18.626 -28.652 1.00 42.32 C ATOM 172 ND1 HIS A 12 -4.015 17.831 -29.449 1.00 72.51 N ATOM 173 CD2 HIS A 12 -5.282 19.609 -29.455 1.00 44.11 C ATOM 174 CE1 HIS A 12 -4.005 18.313 -30.679 1.00 0.12 C ATOM 175 NE2 HIS A 12 -4.766 19.392 -30.709 1.00 51.13 N ATOM 0 H HIS A 12 -3.887 19.720 -24.623 1.00 52.10 H new ATOM 0 HA HIS A 12 -5.241 20.486 -26.990 1.00 53.01 H new ATOM 0 HB2 HIS A 12 -4.243 17.710 -26.826 1.00 72.44 H new ATOM 0 HB3 HIS A 12 -5.975 17.814 -27.077 1.00 72.44 H new ATOM 0 HD2 HIS A 12 -5.941 20.414 -29.164 1.00 44.11 H new ATOM 0 HE1 HIS A 12 -3.466 17.896 -31.517 1.00 0.12 H new ATOM 0 HE2 HIS A 12 -4.942 19.970 -31.530 1.00 51.13 H new ATOM 183 N LEU A 13 -7.284 20.339 -25.606 1.00 32.33 N ATOM 184 CA LEU A 13 -8.459 20.358 -24.741 1.00 51.32 C ATOM 185 C LEU A 13 -8.983 18.946 -24.503 1.00 33.14 C ATOM 186 O LEU A 13 -8.683 18.012 -25.246 1.00 64.13 O ATOM 187 CB LEU A 13 -9.558 21.224 -25.360 1.00 43.40 C ATOM 188 CG LEU A 13 -9.724 22.623 -24.765 1.00 53.35 C ATOM 189 CD1 LEU A 13 -8.393 23.359 -24.751 1.00 14.12 C ATOM 190 CD2 LEU A 13 -10.764 23.414 -25.546 1.00 14.03 C ATOM 0 H LEU A 13 -7.334 20.978 -26.399 1.00 32.33 H new ATOM 0 HA LEU A 13 -8.166 20.784 -23.781 1.00 51.32 H new ATOM 0 HB2 LEU A 13 -9.355 21.326 -26.426 1.00 43.40 H new ATOM 0 HB3 LEU A 13 -10.506 20.695 -25.265 1.00 43.40 H new ATOM 0 HG LEU A 13 -10.070 22.521 -23.736 1.00 53.35 H new ATOM 0 HD11 LEU A 13 -8.531 24.352 -24.324 1.00 14.12 H new ATOM 0 HD12 LEU A 13 -7.675 22.802 -24.149 1.00 14.12 H new ATOM 0 HD13 LEU A 13 -8.017 23.451 -25.770 1.00 14.12 H new ATOM 0 HD21 LEU A 13 -10.869 24.407 -25.109 1.00 14.03 H new ATOM 0 HD22 LEU A 13 -10.446 23.506 -26.585 1.00 14.03 H new ATOM 0 HD23 LEU A 13 -11.722 22.896 -25.504 1.00 14.03 H new ATOM 202 N PRO A 14 -9.788 18.784 -23.442 1.00 10.42 N ATOM 203 CA PRO A 14 -10.374 17.489 -23.082 1.00 44.52 C ATOM 204 C PRO A 14 -11.434 17.036 -24.079 1.00 73.04 C ATOM 205 O PRO A 14 -11.913 15.904 -24.019 1.00 21.11 O ATOM 206 CB PRO A 14 -11.005 17.754 -21.713 1.00 61.40 C ATOM 207 CG PRO A 14 -11.283 19.217 -21.700 1.00 2.10 C ATOM 208 CD PRO A 14 -10.189 19.854 -22.512 1.00 22.40 C ATOM 0 HA PRO A 14 -9.630 16.692 -23.077 1.00 44.52 H new ATOM 0 HB2 PRO A 14 -11.920 17.176 -21.580 1.00 61.40 H new ATOM 0 HB3 PRO A 14 -10.330 17.472 -20.905 1.00 61.40 H new ATOM 0 HG2 PRO A 14 -12.262 19.432 -22.128 1.00 2.10 H new ATOM 0 HG3 PRO A 14 -11.289 19.604 -20.681 1.00 2.10 H new ATOM 0 HD2 PRO A 14 -10.545 20.736 -23.044 1.00 22.40 H new ATOM 0 HD3 PRO A 14 -9.357 20.174 -21.885 1.00 22.40 H new ATOM 216 N ALA A 15 -11.797 17.927 -24.997 1.00 20.24 N ATOM 217 CA ALA A 15 -12.799 17.617 -26.008 1.00 74.33 C ATOM 218 C ALA A 15 -12.241 16.664 -27.060 1.00 73.01 C ATOM 219 O ALA A 15 -12.945 15.779 -27.548 1.00 31.23 O ATOM 220 CB ALA A 15 -13.300 18.895 -26.664 1.00 74.11 C ATOM 0 H ALA A 15 -11.411 18.869 -25.060 1.00 20.24 H new ATOM 0 HA ALA A 15 -13.636 17.123 -25.515 1.00 74.33 H new ATOM 0 HB1 ALA A 15 -14.048 18.648 -27.417 1.00 74.11 H new ATOM 0 HB2 ALA A 15 -13.746 19.541 -25.908 1.00 74.11 H new ATOM 0 HB3 ALA A 15 -12.465 19.412 -27.137 1.00 74.11 H new ATOM 226 N THR A 16 -10.972 16.851 -27.407 1.00 64.12 N ATOM 227 CA THR A 16 -10.320 16.010 -28.403 1.00 24.53 C ATOM 228 C THR A 16 -8.901 15.651 -27.976 1.00 3.34 C ATOM 229 O THR A 16 -8.034 15.404 -28.814 1.00 2.10 O ATOM 230 CB THR A 16 -10.270 16.702 -29.778 1.00 32.31 C ATOM 231 OG1 THR A 16 -11.352 17.633 -29.897 1.00 23.41 O ATOM 232 CG2 THR A 16 -10.349 15.679 -30.901 1.00 44.15 C ATOM 0 H THR A 16 -10.375 17.578 -27.013 1.00 64.12 H new ATOM 0 HA THR A 16 -10.914 15.100 -28.484 1.00 24.53 H new ATOM 0 HB THR A 16 -9.322 17.234 -29.859 1.00 32.31 H new ATOM 0 HG1 THR A 16 -11.313 18.070 -30.773 1.00 23.41 H new ATOM 0 HG21 THR A 16 -10.312 16.191 -31.863 1.00 44.15 H new ATOM 0 HG22 THR A 16 -9.509 14.989 -30.824 1.00 44.15 H new ATOM 0 HG23 THR A 16 -11.283 15.123 -30.822 1.00 44.15 H new ATOM 240 N ARG A 17 -8.671 15.625 -26.667 1.00 23.51 N ATOM 241 CA ARG A 17 -7.356 15.297 -26.129 1.00 21.31 C ATOM 242 C ARG A 17 -6.839 13.987 -26.717 1.00 40.00 C ATOM 243 O ARG A 17 -7.605 13.196 -27.267 1.00 33.23 O ATOM 244 CB ARG A 17 -7.416 15.194 -24.604 1.00 15.53 C ATOM 245 CG ARG A 17 -8.227 14.009 -24.104 1.00 43.44 C ATOM 246 CD ARG A 17 -8.620 14.178 -22.645 1.00 45.41 C ATOM 247 NE ARG A 17 -10.066 14.110 -22.456 1.00 51.02 N ATOM 248 CZ ARG A 17 -10.647 13.980 -21.269 1.00 1.54 C ATOM 249 NH1 ARG A 17 -9.908 13.906 -20.170 1.00 50.12 N ATOM 250 NH2 ARG A 17 -11.970 13.926 -21.178 1.00 24.40 N ATOM 0 H ARG A 17 -9.378 15.827 -25.960 1.00 23.51 H new ATOM 0 HA ARG A 17 -6.669 16.097 -26.406 1.00 21.31 H new ATOM 0 HB2 ARG A 17 -6.401 15.119 -24.213 1.00 15.53 H new ATOM 0 HB3 ARG A 17 -7.845 16.112 -24.203 1.00 15.53 H new ATOM 0 HG2 ARG A 17 -9.124 13.898 -24.713 1.00 43.44 H new ATOM 0 HG3 ARG A 17 -7.647 13.094 -24.222 1.00 43.44 H new ATOM 0 HD2 ARG A 17 -8.140 13.403 -22.048 1.00 45.41 H new ATOM 0 HD3 ARG A 17 -8.251 15.136 -22.279 1.00 45.41 H new ATOM 0 HE ARG A 17 -10.663 14.165 -23.281 1.00 51.02 H new ATOM 0 HH11 ARG A 17 -8.891 13.949 -20.235 1.00 50.12 H new ATOM 0 HH12 ARG A 17 -10.357 13.806 -19.259 1.00 50.12 H new ATOM 0 HH21 ARG A 17 -12.542 13.984 -22.021 1.00 24.40 H new ATOM 0 HH22 ARG A 17 -12.415 13.826 -20.266 1.00 24.40 H new ATOM 264 N VAL A 18 -5.534 13.765 -26.598 1.00 3.12 N ATOM 265 CA VAL A 18 -4.914 12.552 -27.117 1.00 30.32 C ATOM 266 C VAL A 18 -3.784 12.080 -26.209 1.00 4.42 C ATOM 267 O VAL A 18 -2.869 12.842 -25.891 1.00 61.24 O ATOM 268 CB VAL A 18 -4.360 12.768 -28.538 1.00 32.23 C ATOM 269 CG1 VAL A 18 -3.707 11.495 -29.056 1.00 14.42 C ATOM 270 CG2 VAL A 18 -5.466 13.230 -29.475 1.00 65.33 C ATOM 0 H VAL A 18 -4.885 14.410 -26.146 1.00 3.12 H new ATOM 0 HA VAL A 18 -5.692 11.789 -27.151 1.00 30.32 H new ATOM 0 HB VAL A 18 -3.599 13.547 -28.499 1.00 32.23 H new ATOM 0 HG11 VAL A 18 -3.322 11.667 -30.061 1.00 14.42 H new ATOM 0 HG12 VAL A 18 -2.887 11.212 -28.396 1.00 14.42 H new ATOM 0 HG13 VAL A 18 -4.444 10.693 -29.082 1.00 14.42 H new ATOM 0 HG21 VAL A 18 -5.058 13.378 -30.475 1.00 65.33 H new ATOM 0 HG22 VAL A 18 -6.251 12.475 -29.512 1.00 65.33 H new ATOM 0 HG23 VAL A 18 -5.883 14.169 -29.111 1.00 65.33 H new ATOM 280 N LEU A 19 -3.852 10.820 -25.794 1.00 10.31 N ATOM 281 CA LEU A 19 -2.833 10.246 -24.922 1.00 35.41 C ATOM 282 C LEU A 19 -1.569 9.912 -25.707 1.00 73.15 C ATOM 283 O LEU A 19 -1.634 9.326 -26.789 1.00 31.10 O ATOM 284 CB LEU A 19 -3.370 8.987 -24.239 1.00 33.34 C ATOM 285 CG LEU A 19 -2.510 8.417 -23.110 1.00 71.11 C ATOM 286 CD1 LEU A 19 -3.387 7.890 -21.985 1.00 23.32 C ATOM 287 CD2 LEU A 19 -1.598 7.319 -23.637 1.00 60.32 C ATOM 0 H LEU A 19 -4.602 10.176 -26.047 1.00 10.31 H new ATOM 0 HA LEU A 19 -2.581 10.986 -24.162 1.00 35.41 H new ATOM 0 HB2 LEU A 19 -4.359 9.209 -23.839 1.00 33.34 H new ATOM 0 HB3 LEU A 19 -3.499 8.214 -24.996 1.00 33.34 H new ATOM 0 HG LEU A 19 -1.888 9.219 -22.713 1.00 71.11 H new ATOM 0 HD11 LEU A 19 -2.758 7.488 -21.191 1.00 23.32 H new ATOM 0 HD12 LEU A 19 -3.998 8.701 -21.589 1.00 23.32 H new ATOM 0 HD13 LEU A 19 -4.035 7.102 -22.368 1.00 23.32 H new ATOM 0 HD21 LEU A 19 -0.993 6.925 -22.820 1.00 60.32 H new ATOM 0 HD22 LEU A 19 -2.202 6.517 -24.061 1.00 60.32 H new ATOM 0 HD23 LEU A 19 -0.944 7.728 -24.408 1.00 60.32 H new ATOM 299 N LEU A 20 -0.420 10.287 -25.156 1.00 73.50 N ATOM 300 CA LEU A 20 0.860 10.025 -25.804 1.00 4.02 C ATOM 301 C LEU A 20 1.314 8.590 -25.554 1.00 1.40 C ATOM 302 O LEU A 20 1.436 7.796 -26.486 1.00 50.42 O ATOM 303 CB LEU A 20 1.921 11.003 -25.295 1.00 53.32 C ATOM 304 CG LEU A 20 1.617 12.488 -25.499 1.00 62.05 C ATOM 305 CD1 LEU A 20 2.546 13.344 -24.652 1.00 52.15 C ATOM 306 CD2 LEU A 20 1.739 12.860 -26.970 1.00 62.10 C ATOM 0 H LEU A 20 -0.349 10.773 -24.262 1.00 73.50 H new ATOM 0 HA LEU A 20 0.731 10.164 -26.877 1.00 4.02 H new ATOM 0 HB2 LEU A 20 2.069 10.826 -24.230 1.00 53.32 H new ATOM 0 HB3 LEU A 20 2.865 10.774 -25.790 1.00 53.32 H new ATOM 0 HG LEU A 20 0.592 12.677 -25.181 1.00 62.05 H new ATOM 0 HD11 LEU A 20 2.315 14.397 -24.810 1.00 52.15 H new ATOM 0 HD12 LEU A 20 2.410 13.097 -23.599 1.00 52.15 H new ATOM 0 HD13 LEU A 20 3.580 13.152 -24.939 1.00 52.15 H new ATOM 0 HD21 LEU A 20 1.519 13.920 -27.097 1.00 62.10 H new ATOM 0 HD22 LEU A 20 2.753 12.656 -27.314 1.00 62.10 H new ATOM 0 HD23 LEU A 20 1.032 12.271 -27.554 1.00 62.10 H new ATOM 318 N MET A 21 1.561 8.265 -24.289 1.00 53.02 N ATOM 319 CA MET A 21 1.998 6.924 -23.917 1.00 14.54 C ATOM 320 C MET A 21 2.189 6.815 -22.407 1.00 61.03 C ATOM 321 O MET A 21 2.399 7.818 -21.724 1.00 61.42 O ATOM 322 CB MET A 21 3.302 6.572 -24.635 1.00 35.22 C ATOM 323 CG MET A 21 3.211 5.307 -25.473 1.00 54.35 C ATOM 324 SD MET A 21 3.873 5.527 -27.136 1.00 53.41 S ATOM 325 CE MET A 21 5.384 4.572 -27.028 1.00 74.42 C ATOM 0 H MET A 21 1.466 8.911 -23.505 1.00 53.02 H new ATOM 0 HA MET A 21 1.224 6.219 -24.220 1.00 14.54 H new ATOM 0 HB2 MET A 21 3.590 7.404 -25.278 1.00 35.22 H new ATOM 0 HB3 MET A 21 4.094 6.452 -23.895 1.00 35.22 H new ATOM 0 HG2 MET A 21 3.754 4.505 -24.973 1.00 54.35 H new ATOM 0 HG3 MET A 21 2.169 4.994 -25.539 1.00 54.35 H new ATOM 0 HE1 MET A 21 5.908 4.611 -27.983 1.00 74.42 H new ATOM 0 HE2 MET A 21 6.021 4.986 -26.247 1.00 74.42 H new ATOM 0 HE3 MET A 21 5.143 3.536 -26.788 1.00 74.42 H new ATOM 335 N TYR A 22 2.115 5.592 -21.893 1.00 40.43 N ATOM 336 CA TYR A 22 2.278 5.353 -20.464 1.00 75.13 C ATOM 337 C TYR A 22 3.752 5.203 -20.101 1.00 52.31 C ATOM 338 O TYR A 22 4.524 4.585 -20.834 1.00 3.31 O ATOM 339 CB TYR A 22 1.508 4.099 -20.045 1.00 52.32 C ATOM 340 CG TYR A 22 0.011 4.301 -19.982 1.00 33.13 C ATOM 341 CD1 TYR A 22 -0.754 4.345 -21.141 1.00 32.24 C ATOM 342 CD2 TYR A 22 -0.639 4.446 -18.762 1.00 51.41 C ATOM 343 CE1 TYR A 22 -2.122 4.530 -21.087 1.00 71.31 C ATOM 344 CE2 TYR A 22 -2.007 4.630 -18.699 1.00 1.21 C ATOM 345 CZ TYR A 22 -2.744 4.672 -19.864 1.00 61.41 C ATOM 346 OH TYR A 22 -4.107 4.854 -19.807 1.00 5.45 O ATOM 0 H TYR A 22 1.943 4.751 -22.445 1.00 40.43 H new ATOM 0 HA TYR A 22 1.877 6.214 -19.929 1.00 75.13 H new ATOM 0 HB2 TYR A 22 1.729 3.296 -20.748 1.00 52.32 H new ATOM 0 HB3 TYR A 22 1.864 3.774 -19.067 1.00 52.32 H new ATOM 0 HD1 TYR A 22 -0.271 4.233 -22.100 1.00 32.24 H new ATOM 0 HD2 TYR A 22 -0.065 4.414 -17.848 1.00 51.41 H new ATOM 0 HE1 TYR A 22 -2.702 4.563 -21.998 1.00 71.31 H new ATOM 0 HE2 TYR A 22 -2.496 4.740 -17.743 1.00 1.21 H new ATOM 0 HH TYR A 22 -4.387 4.936 -18.871 1.00 5.45 H new ATOM 356 N VAL A 23 4.135 5.774 -18.963 1.00 60.23 N ATOM 357 CA VAL A 23 5.516 5.704 -18.500 1.00 33.50 C ATOM 358 C VAL A 23 5.603 5.033 -17.133 1.00 43.44 C ATOM 359 O VAL A 23 5.172 5.595 -16.127 1.00 35.15 O ATOM 360 CB VAL A 23 6.151 7.104 -18.414 1.00 50.04 C ATOM 361 CG1 VAL A 23 7.603 7.006 -17.971 1.00 73.13 C ATOM 362 CG2 VAL A 23 6.040 7.821 -19.751 1.00 43.33 C ATOM 0 H VAL A 23 3.509 6.290 -18.345 1.00 60.23 H new ATOM 0 HA VAL A 23 6.065 5.109 -19.230 1.00 33.50 H new ATOM 0 HB VAL A 23 5.608 7.686 -17.669 1.00 50.04 H new ATOM 0 HG11 VAL A 23 8.035 8.005 -17.916 1.00 73.13 H new ATOM 0 HG12 VAL A 23 7.653 6.535 -16.989 1.00 73.13 H new ATOM 0 HG13 VAL A 23 8.163 6.408 -18.690 1.00 73.13 H new ATOM 0 HG21 VAL A 23 6.494 8.809 -19.673 1.00 43.33 H new ATOM 0 HG22 VAL A 23 6.557 7.244 -20.517 1.00 43.33 H new ATOM 0 HG23 VAL A 23 4.989 7.925 -20.022 1.00 43.33 H new ATOM 372 N ARG A 24 6.165 3.829 -17.106 1.00 5.41 N ATOM 373 CA ARG A 24 6.309 3.082 -15.863 1.00 24.34 C ATOM 374 C ARG A 24 7.353 3.729 -14.957 1.00 20.22 C ATOM 375 O ARG A 24 8.413 4.152 -15.419 1.00 24.44 O ATOM 376 CB ARG A 24 6.702 1.633 -16.157 1.00 31.43 C ATOM 377 CG ARG A 24 5.824 0.964 -17.201 1.00 74.24 C ATOM 378 CD ARG A 24 5.992 -0.547 -17.186 1.00 33.53 C ATOM 379 NE ARG A 24 4.730 -1.241 -17.431 1.00 21.15 N ATOM 380 CZ ARG A 24 4.638 -2.552 -17.623 1.00 35.34 C ATOM 381 NH1 ARG A 24 5.727 -3.308 -17.598 1.00 52.30 N ATOM 382 NH2 ARG A 24 3.453 -3.110 -17.839 1.00 64.34 N ATOM 0 H ARG A 24 6.528 3.350 -17.931 1.00 5.41 H new ATOM 0 HA ARG A 24 5.348 3.094 -15.348 1.00 24.34 H new ATOM 0 HB2 ARG A 24 7.738 1.608 -16.496 1.00 31.43 H new ATOM 0 HB3 ARG A 24 6.655 1.058 -15.232 1.00 31.43 H new ATOM 0 HG2 ARG A 24 4.780 1.217 -17.016 1.00 74.24 H new ATOM 0 HG3 ARG A 24 6.075 1.349 -18.189 1.00 74.24 H new ATOM 0 HD2 ARG A 24 6.719 -0.838 -17.944 1.00 33.53 H new ATOM 0 HD3 ARG A 24 6.395 -0.857 -16.222 1.00 33.53 H new ATOM 0 HE ARG A 24 3.873 -0.689 -17.456 1.00 21.15 H new ATOM 0 HH11 ARG A 24 6.639 -2.883 -17.431 1.00 52.30 H new ATOM 0 HH12 ARG A 24 5.653 -4.314 -17.746 1.00 52.30 H new ATOM 0 HH21 ARG A 24 2.613 -2.532 -17.858 1.00 64.34 H new ATOM 0 HH22 ARG A 24 3.383 -4.117 -17.986 1.00 64.34 H new ATOM 396 N ILE A 25 7.045 3.803 -13.666 1.00 73.35 N ATOM 397 CA ILE A 25 7.956 4.397 -12.697 1.00 11.43 C ATOM 398 C ILE A 25 9.047 3.412 -12.291 1.00 15.01 C ATOM 399 O ILE A 25 9.206 3.097 -11.112 1.00 73.34 O ATOM 400 CB ILE A 25 7.208 4.866 -11.435 1.00 35.13 C ATOM 401 CG1 ILE A 25 5.949 5.645 -11.821 1.00 52.15 C ATOM 402 CG2 ILE A 25 8.119 5.719 -10.565 1.00 33.23 C ATOM 403 CD1 ILE A 25 5.142 6.118 -10.633 1.00 11.23 C ATOM 0 H ILE A 25 6.171 3.459 -13.268 1.00 73.35 H new ATOM 0 HA ILE A 25 8.412 5.260 -13.181 1.00 11.43 H new ATOM 0 HB ILE A 25 6.908 3.989 -10.862 1.00 35.13 H new ATOM 0 HG12 ILE A 25 6.236 6.508 -12.422 1.00 52.15 H new ATOM 0 HG13 ILE A 25 5.320 5.014 -12.449 1.00 52.15 H new ATOM 0 HG21 ILE A 25 7.576 6.043 -9.677 1.00 33.23 H new ATOM 0 HG22 ILE A 25 8.988 5.134 -10.265 1.00 33.23 H new ATOM 0 HG23 ILE A 25 8.447 6.593 -11.128 1.00 33.23 H new ATOM 0 HD11 ILE A 25 4.265 6.662 -10.983 1.00 11.23 H new ATOM 0 HD12 ILE A 25 4.824 5.258 -10.043 1.00 11.23 H new ATOM 0 HD13 ILE A 25 5.754 6.775 -10.016 1.00 11.23 H new ATOM 415 N GLY A 26 9.798 2.930 -13.276 1.00 75.45 N ATOM 416 CA GLY A 26 10.865 1.986 -13.002 1.00 4.12 C ATOM 417 C GLY A 26 12.191 2.422 -13.595 1.00 32.15 C ATOM 418 O GLY A 26 13.251 2.163 -13.023 1.00 53.33 O ATOM 0 H GLY A 26 9.686 3.177 -14.259 1.00 75.45 H new ATOM 0 HA2 GLY A 26 10.974 1.868 -11.924 1.00 4.12 H new ATOM 0 HA3 GLY A 26 10.594 1.010 -13.404 1.00 4.12 H new ATOM 422 N THR A 27 12.133 3.085 -14.746 1.00 23.43 N ATOM 423 CA THR A 27 13.338 3.555 -15.418 1.00 30.41 C ATOM 424 C THR A 27 13.062 4.824 -16.216 1.00 64.54 C ATOM 425 O THR A 27 11.917 5.261 -16.331 1.00 41.54 O ATOM 426 CB THR A 27 13.909 2.481 -16.363 1.00 61.31 C ATOM 427 OG1 THR A 27 15.198 2.884 -16.841 1.00 35.33 O ATOM 428 CG2 THR A 27 12.976 2.246 -17.542 1.00 25.23 C ATOM 0 H THR A 27 11.264 3.308 -15.232 1.00 23.43 H new ATOM 0 HA THR A 27 14.071 3.770 -14.640 1.00 30.41 H new ATOM 0 HB THR A 27 14.004 1.550 -15.804 1.00 61.31 H new ATOM 0 HG1 THR A 27 15.555 2.195 -17.440 1.00 35.33 H new ATOM 0 HG21 THR A 27 13.400 1.484 -18.195 1.00 25.23 H new ATOM 0 HG22 THR A 27 12.005 1.911 -17.177 1.00 25.23 H new ATOM 0 HG23 THR A 27 12.853 3.174 -18.100 1.00 25.23 H new ATOM 436 N THR A 28 14.120 5.411 -16.768 1.00 55.33 N ATOM 437 CA THR A 28 13.991 6.631 -17.556 1.00 64.31 C ATOM 438 C THR A 28 13.930 6.318 -19.047 1.00 14.31 C ATOM 439 O THR A 28 14.815 5.658 -19.590 1.00 3.44 O ATOM 440 CB THR A 28 15.164 7.595 -17.293 1.00 74.15 C ATOM 441 OG1 THR A 28 16.407 6.940 -17.566 1.00 24.34 O ATOM 442 CG2 THR A 28 15.148 8.086 -15.854 1.00 12.51 C ATOM 0 H THR A 28 15.075 5.062 -16.684 1.00 55.33 H new ATOM 0 HA THR A 28 13.061 7.109 -17.250 1.00 64.31 H new ATOM 0 HB THR A 28 15.055 8.455 -17.954 1.00 74.15 H new ATOM 0 HG1 THR A 28 16.315 6.385 -18.368 1.00 24.34 H new ATOM 0 HG21 THR A 28 15.985 8.765 -15.692 1.00 12.51 H new ATOM 0 HG22 THR A 28 14.212 8.610 -15.659 1.00 12.51 H new ATOM 0 HG23 THR A 28 15.235 7.235 -15.178 1.00 12.51 H new ATOM 450 N ALA A 29 12.878 6.797 -19.704 1.00 3.10 N ATOM 451 CA ALA A 29 12.703 6.571 -21.133 1.00 71.22 C ATOM 452 C ALA A 29 12.341 7.865 -21.854 1.00 12.25 C ATOM 453 O ALA A 29 12.130 8.902 -21.223 1.00 24.33 O ATOM 454 CB ALA A 29 11.635 5.514 -21.373 1.00 54.41 C ATOM 0 H ALA A 29 12.135 7.344 -19.269 1.00 3.10 H new ATOM 0 HA ALA A 29 13.650 6.214 -21.538 1.00 71.22 H new ATOM 0 HB1 ALA A 29 11.515 5.355 -22.445 1.00 54.41 H new ATOM 0 HB2 ALA A 29 11.935 4.579 -20.899 1.00 54.41 H new ATOM 0 HB3 ALA A 29 10.689 5.849 -20.947 1.00 54.41 H new ATOM 460 N THR A 30 12.270 7.799 -23.180 1.00 3.45 N ATOM 461 CA THR A 30 11.936 8.966 -23.986 1.00 14.41 C ATOM 462 C THR A 30 10.586 8.791 -24.673 1.00 65.05 C ATOM 463 O THR A 30 10.208 7.679 -25.044 1.00 1.30 O ATOM 464 CB THR A 30 13.012 9.239 -25.054 1.00 33.41 C ATOM 465 OG1 THR A 30 14.282 8.754 -24.604 1.00 72.54 O ATOM 466 CG2 THR A 30 13.110 10.726 -25.357 1.00 14.25 C ATOM 0 H THR A 30 12.439 6.949 -23.718 1.00 3.45 H new ATOM 0 HA THR A 30 11.887 9.816 -23.306 1.00 14.41 H new ATOM 0 HB THR A 30 12.726 8.717 -25.967 1.00 33.41 H new ATOM 0 HG1 THR A 30 14.961 8.930 -25.289 1.00 72.54 H new ATOM 0 HG21 THR A 30 13.876 10.893 -26.114 1.00 14.25 H new ATOM 0 HG22 THR A 30 12.150 11.086 -25.727 1.00 14.25 H new ATOM 0 HG23 THR A 30 13.374 11.266 -24.448 1.00 14.25 H new ATOM 474 N ILE A 31 9.865 9.894 -24.841 1.00 44.35 N ATOM 475 CA ILE A 31 8.559 9.862 -25.487 1.00 32.53 C ATOM 476 C ILE A 31 8.583 10.610 -26.815 1.00 13.10 C ATOM 477 O ILE A 31 9.145 11.701 -26.916 1.00 63.13 O ATOM 478 CB ILE A 31 7.470 10.473 -24.585 1.00 42.10 C ATOM 479 CG1 ILE A 31 7.400 9.724 -23.253 1.00 25.12 C ATOM 480 CG2 ILE A 31 6.121 10.442 -25.288 1.00 23.12 C ATOM 481 CD1 ILE A 31 6.685 10.493 -22.164 1.00 21.30 C ATOM 0 H ILE A 31 10.163 10.821 -24.539 1.00 44.35 H new ATOM 0 HA ILE A 31 8.323 8.814 -25.669 1.00 32.53 H new ATOM 0 HB ILE A 31 7.728 11.512 -24.382 1.00 42.10 H new ATOM 0 HG12 ILE A 31 6.893 8.772 -23.407 1.00 25.12 H new ATOM 0 HG13 ILE A 31 8.413 9.495 -22.920 1.00 25.12 H new ATOM 0 HG21 ILE A 31 5.362 10.877 -24.638 1.00 23.12 H new ATOM 0 HG22 ILE A 31 6.179 11.016 -26.213 1.00 23.12 H new ATOM 0 HG23 ILE A 31 5.854 9.410 -25.518 1.00 23.12 H new ATOM 0 HD11 ILE A 31 6.673 9.902 -21.249 1.00 21.30 H new ATOM 0 HD12 ILE A 31 7.205 11.434 -21.982 1.00 21.30 H new ATOM 0 HD13 ILE A 31 5.661 10.699 -22.476 1.00 21.30 H new ATOM 493 N THR A 32 7.966 10.018 -27.833 1.00 61.21 N ATOM 494 CA THR A 32 7.916 10.628 -29.156 1.00 14.14 C ATOM 495 C THR A 32 6.601 11.369 -29.369 1.00 54.03 C ATOM 496 O THR A 32 5.525 10.775 -29.303 1.00 11.22 O ATOM 497 CB THR A 32 8.085 9.575 -30.267 1.00 51.21 C ATOM 498 OG1 THR A 32 9.169 8.696 -29.948 1.00 21.01 O ATOM 499 CG2 THR A 32 8.345 10.242 -31.609 1.00 54.34 C ATOM 0 H THR A 32 7.494 9.116 -27.766 1.00 61.21 H new ATOM 0 HA THR A 32 8.743 11.337 -29.209 1.00 14.14 H new ATOM 0 HB THR A 32 7.161 9.001 -30.337 1.00 51.21 H new ATOM 0 HG1 THR A 32 9.269 8.028 -30.658 1.00 21.01 H new ATOM 0 HG21 THR A 32 8.461 9.479 -32.378 1.00 54.34 H new ATOM 0 HG22 THR A 32 7.505 10.888 -31.863 1.00 54.34 H new ATOM 0 HG23 THR A 32 9.256 10.838 -31.549 1.00 54.34 H new ATOM 507 N ALA A 33 6.695 12.669 -29.627 1.00 14.52 N ATOM 508 CA ALA A 33 5.512 13.491 -29.853 1.00 71.21 C ATOM 509 C ALA A 33 5.831 14.674 -30.761 1.00 13.03 C ATOM 510 O ALA A 33 6.837 15.359 -30.574 1.00 32.54 O ATOM 511 CB ALA A 33 4.946 13.978 -28.527 1.00 72.44 C ATOM 0 H ALA A 33 7.578 13.176 -29.685 1.00 14.52 H new ATOM 0 HA ALA A 33 4.762 12.876 -30.351 1.00 71.21 H new ATOM 0 HB1 ALA A 33 4.063 14.590 -28.711 1.00 72.44 H new ATOM 0 HB2 ALA A 33 4.671 13.121 -27.912 1.00 72.44 H new ATOM 0 HB3 ALA A 33 5.697 14.572 -28.007 1.00 72.44 H new ATOM 517 N ARG A 34 4.968 14.909 -31.744 1.00 62.32 N ATOM 518 CA ARG A 34 5.160 16.008 -32.682 1.00 54.41 C ATOM 519 C ARG A 34 6.557 15.965 -33.293 1.00 3.02 C ATOM 520 O ARG A 34 7.206 16.997 -33.458 1.00 0.21 O ATOM 521 CB ARG A 34 4.940 17.350 -31.980 1.00 74.41 C ATOM 522 CG ARG A 34 3.482 17.636 -31.657 1.00 42.23 C ATOM 523 CD ARG A 34 3.236 19.125 -31.465 1.00 64.42 C ATOM 524 NE ARG A 34 2.049 19.580 -32.183 1.00 12.33 N ATOM 525 CZ ARG A 34 2.006 19.750 -33.499 1.00 52.34 C ATOM 526 NH1 ARG A 34 3.078 19.503 -34.239 1.00 5.15 N ATOM 527 NH2 ARG A 34 0.888 20.168 -34.080 1.00 31.14 N ATOM 0 H ARG A 34 4.129 14.353 -31.911 1.00 62.32 H new ATOM 0 HA ARG A 34 4.429 15.900 -33.483 1.00 54.41 H new ATOM 0 HB2 ARG A 34 5.518 17.366 -31.056 1.00 74.41 H new ATOM 0 HB3 ARG A 34 5.327 18.149 -32.612 1.00 74.41 H new ATOM 0 HG2 ARG A 34 2.850 17.262 -32.462 1.00 42.23 H new ATOM 0 HG3 ARG A 34 3.196 17.099 -30.752 1.00 42.23 H new ATOM 0 HD2 ARG A 34 3.121 19.340 -30.402 1.00 64.42 H new ATOM 0 HD3 ARG A 34 4.106 19.684 -31.811 1.00 64.42 H new ATOM 0 HE ARG A 34 1.206 19.778 -31.644 1.00 12.33 H new ATOM 0 HH11 ARG A 34 3.939 19.181 -33.798 1.00 5.15 H new ATOM 0 HH12 ARG A 34 3.041 19.635 -35.250 1.00 5.15 H new ATOM 0 HH21 ARG A 34 0.060 20.359 -33.515 1.00 31.14 H new ATOM 0 HH22 ARG A 34 0.857 20.298 -35.091 1.00 31.14 H new ATOM 541 N GLY A 35 7.015 14.762 -33.626 1.00 21.11 N ATOM 542 CA GLY A 35 8.333 14.606 -34.214 1.00 12.32 C ATOM 543 C GLY A 35 9.439 15.070 -33.287 1.00 44.25 C ATOM 544 O GLY A 35 10.506 15.486 -33.742 1.00 12.13 O ATOM 0 H GLY A 35 6.497 13.893 -33.499 1.00 21.11 H new ATOM 0 HA2 GLY A 35 8.492 13.558 -34.469 1.00 12.32 H new ATOM 0 HA3 GLY A 35 8.382 15.171 -35.145 1.00 12.32 H new ATOM 548 N HIS A 36 9.186 15.001 -31.984 1.00 62.23 N ATOM 549 CA HIS A 36 10.170 15.418 -30.991 1.00 55.42 C ATOM 550 C HIS A 36 10.304 14.374 -29.887 1.00 14.20 C ATOM 551 O HIS A 36 9.319 13.759 -29.479 1.00 51.33 O ATOM 552 CB HIS A 36 9.776 16.767 -30.389 1.00 13.35 C ATOM 553 CG HIS A 36 10.705 17.882 -30.758 1.00 13.51 C ATOM 554 ND1 HIS A 36 11.535 18.503 -29.848 1.00 54.23 N ATOM 555 CD2 HIS A 36 10.933 18.487 -31.947 1.00 44.01 C ATOM 556 CE1 HIS A 36 12.232 19.442 -30.462 1.00 2.54 C ATOM 557 NE2 HIS A 36 11.887 19.453 -31.736 1.00 75.13 N ATOM 0 H HIS A 36 8.308 14.660 -31.591 1.00 62.23 H new ATOM 0 HA HIS A 36 11.134 15.518 -31.490 1.00 55.42 H new ATOM 0 HB2 HIS A 36 8.768 17.021 -30.717 1.00 13.35 H new ATOM 0 HB3 HIS A 36 9.744 16.676 -29.303 1.00 13.35 H new ATOM 0 HD2 HIS A 36 10.454 18.254 -32.887 1.00 44.01 H new ATOM 0 HE1 HIS A 36 12.961 20.091 -30.000 1.00 2.54 H new ATOM 0 HE2 HIS A 36 12.267 20.077 -32.448 1.00 75.13 H new ATOM 565 N GLU A 37 11.529 14.179 -29.409 1.00 14.54 N ATOM 566 CA GLU A 37 11.790 13.208 -28.353 1.00 3.20 C ATOM 567 C GLU A 37 11.912 13.898 -26.997 1.00 70.11 C ATOM 568 O GLU A 37 12.744 14.787 -26.813 1.00 34.13 O ATOM 569 CB GLU A 37 13.069 12.425 -28.656 1.00 24.13 C ATOM 570 CG GLU A 37 14.298 13.304 -28.815 1.00 3.23 C ATOM 571 CD GLU A 37 15.099 12.968 -30.058 1.00 1.23 C ATOM 572 OE1 GLU A 37 14.669 13.358 -31.163 1.00 54.14 O ATOM 573 OE2 GLU A 37 16.155 12.316 -29.925 1.00 64.43 O ATOM 0 H GLU A 37 12.355 14.680 -29.736 1.00 14.54 H new ATOM 0 HA GLU A 37 10.949 12.516 -28.314 1.00 3.20 H new ATOM 0 HB2 GLU A 37 13.246 11.710 -27.853 1.00 24.13 H new ATOM 0 HB3 GLU A 37 12.924 11.849 -29.570 1.00 24.13 H new ATOM 0 HG2 GLU A 37 13.990 14.349 -28.857 1.00 3.23 H new ATOM 0 HG3 GLU A 37 14.934 13.195 -27.937 1.00 3.23 H new ATOM 580 N PHE A 38 11.076 13.482 -26.051 1.00 64.12 N ATOM 581 CA PHE A 38 11.088 14.060 -24.712 1.00 64.24 C ATOM 582 C PHE A 38 11.482 13.015 -23.672 1.00 73.34 C ATOM 583 O PHE A 38 10.732 12.076 -23.408 1.00 20.43 O ATOM 584 CB PHE A 38 9.715 14.642 -24.373 1.00 33.12 C ATOM 585 CG PHE A 38 9.214 15.629 -25.388 1.00 43.03 C ATOM 586 CD1 PHE A 38 9.924 16.788 -25.655 1.00 44.44 C ATOM 587 CD2 PHE A 38 8.033 15.398 -26.075 1.00 65.23 C ATOM 588 CE1 PHE A 38 9.467 17.699 -26.589 1.00 71.25 C ATOM 589 CE2 PHE A 38 7.571 16.304 -27.011 1.00 3.23 C ATOM 590 CZ PHE A 38 8.288 17.457 -27.267 1.00 62.42 C ATOM 0 H PHE A 38 10.382 12.747 -26.187 1.00 64.12 H new ATOM 0 HA PHE A 38 11.828 14.860 -24.695 1.00 64.24 H new ATOM 0 HB2 PHE A 38 8.996 13.828 -24.285 1.00 33.12 H new ATOM 0 HB3 PHE A 38 9.766 15.129 -23.399 1.00 33.12 H new ATOM 0 HD1 PHE A 38 10.846 16.982 -25.127 1.00 44.44 H new ATOM 0 HD2 PHE A 38 7.467 14.500 -25.877 1.00 65.23 H new ATOM 0 HE1 PHE A 38 10.031 18.598 -26.788 1.00 71.25 H new ATOM 0 HE2 PHE A 38 6.650 16.111 -27.542 1.00 3.23 H new ATOM 0 HZ PHE A 38 7.927 18.168 -27.996 1.00 62.42 H new ATOM 600 N GLU A 39 12.663 13.186 -23.087 1.00 40.13 N ATOM 601 CA GLU A 39 13.157 12.257 -22.078 1.00 15.04 C ATOM 602 C GLU A 39 12.806 12.742 -20.674 1.00 12.30 C ATOM 603 O GLU A 39 13.478 13.612 -20.119 1.00 62.34 O ATOM 604 CB GLU A 39 14.672 12.087 -22.206 1.00 73.44 C ATOM 605 CG GLU A 39 15.107 10.646 -22.414 1.00 74.41 C ATOM 606 CD GLU A 39 16.178 10.507 -23.478 1.00 41.31 C ATOM 607 OE1 GLU A 39 16.001 11.074 -24.576 1.00 42.44 O ATOM 608 OE2 GLU A 39 17.194 9.832 -23.212 1.00 21.54 O ATOM 0 H GLU A 39 13.295 13.959 -23.294 1.00 40.13 H new ATOM 0 HA GLU A 39 12.676 11.293 -22.243 1.00 15.04 H new ATOM 0 HB2 GLU A 39 15.027 12.689 -23.042 1.00 73.44 H new ATOM 0 HB3 GLU A 39 15.150 12.476 -21.307 1.00 73.44 H new ATOM 0 HG2 GLU A 39 15.481 10.244 -21.473 1.00 74.41 H new ATOM 0 HG3 GLU A 39 14.241 10.046 -22.695 1.00 74.41 H new ATOM 615 N VAL A 40 11.747 12.174 -20.105 1.00 42.10 N ATOM 616 CA VAL A 40 11.306 12.547 -18.766 1.00 43.54 C ATOM 617 C VAL A 40 11.818 11.559 -17.724 1.00 14.41 C ATOM 618 O VAL A 40 12.266 10.464 -18.061 1.00 3.34 O ATOM 619 CB VAL A 40 9.770 12.618 -18.681 1.00 1.22 C ATOM 620 CG1 VAL A 40 9.237 13.742 -19.557 1.00 25.40 C ATOM 621 CG2 VAL A 40 9.153 11.285 -19.075 1.00 60.13 C ATOM 0 H VAL A 40 11.179 11.454 -20.551 1.00 42.10 H new ATOM 0 HA VAL A 40 11.719 13.534 -18.559 1.00 43.54 H new ATOM 0 HB VAL A 40 9.490 12.831 -17.649 1.00 1.22 H new ATOM 0 HG11 VAL A 40 8.150 13.776 -19.484 1.00 25.40 H new ATOM 0 HG12 VAL A 40 9.653 14.692 -19.223 1.00 25.40 H new ATOM 0 HG13 VAL A 40 9.525 13.564 -20.593 1.00 25.40 H new ATOM 0 HG21 VAL A 40 8.067 11.353 -19.009 1.00 60.13 H new ATOM 0 HG22 VAL A 40 9.440 11.039 -20.097 1.00 60.13 H new ATOM 0 HG23 VAL A 40 9.509 10.506 -18.401 1.00 60.13 H new ATOM 631 N GLU A 41 11.746 11.955 -16.457 1.00 33.54 N ATOM 632 CA GLU A 41 12.202 11.103 -15.365 1.00 20.34 C ATOM 633 C GLU A 41 11.065 10.813 -14.389 1.00 71.10 C ATOM 634 O GLU A 41 10.400 11.728 -13.905 1.00 53.22 O ATOM 635 CB GLU A 41 13.367 11.764 -14.625 1.00 60.11 C ATOM 636 CG GLU A 41 13.760 11.048 -13.344 1.00 34.32 C ATOM 637 CD GLU A 41 15.249 11.122 -13.067 1.00 34.12 C ATOM 638 OE1 GLU A 41 15.738 12.223 -12.739 1.00 35.14 O ATOM 639 OE2 GLU A 41 15.925 10.078 -13.178 1.00 72.32 O ATOM 0 H GLU A 41 11.377 12.859 -16.162 1.00 33.54 H new ATOM 0 HA GLU A 41 12.541 10.159 -15.792 1.00 20.34 H new ATOM 0 HB2 GLU A 41 14.231 11.805 -15.288 1.00 60.11 H new ATOM 0 HB3 GLU A 41 13.098 12.793 -14.388 1.00 60.11 H new ATOM 0 HG2 GLU A 41 13.216 11.485 -12.506 1.00 34.32 H new ATOM 0 HG3 GLU A 41 13.458 10.003 -13.409 1.00 34.32 H new ATOM 646 N ALA A 42 10.848 9.533 -14.106 1.00 21.33 N ATOM 647 CA ALA A 42 9.793 9.122 -13.188 1.00 24.55 C ATOM 648 C ALA A 42 10.372 8.687 -11.845 1.00 44.43 C ATOM 649 O ALA A 42 11.220 7.797 -11.782 1.00 3.03 O ATOM 650 CB ALA A 42 8.971 7.997 -13.798 1.00 71.44 C ATOM 0 H ALA A 42 11.389 8.763 -14.499 1.00 21.33 H new ATOM 0 HA ALA A 42 9.143 9.980 -13.014 1.00 24.55 H new ATOM 0 HB1 ALA A 42 8.187 7.700 -13.101 1.00 71.44 H new ATOM 0 HB2 ALA A 42 8.519 8.340 -14.729 1.00 71.44 H new ATOM 0 HB3 ALA A 42 9.617 7.143 -14.002 1.00 71.44 H new ATOM 656 N LYS A 43 9.910 9.322 -10.774 1.00 11.24 N ATOM 657 CA LYS A 43 10.381 9.002 -9.431 1.00 72.14 C ATOM 658 C LYS A 43 9.247 8.449 -8.574 1.00 73.13 C ATOM 659 O LYS A 43 9.482 7.706 -7.621 1.00 12.52 O ATOM 660 CB LYS A 43 10.976 10.245 -8.767 1.00 44.43 C ATOM 661 CG LYS A 43 12.383 10.571 -9.238 1.00 5.24 C ATOM 662 CD LYS A 43 13.422 9.728 -8.516 1.00 53.31 C ATOM 663 CE LYS A 43 14.834 10.203 -8.820 1.00 43.04 C ATOM 664 NZ LYS A 43 15.579 10.560 -7.581 1.00 34.21 N ATOM 0 H LYS A 43 9.209 10.062 -10.809 1.00 11.24 H new ATOM 0 HA LYS A 43 11.154 8.238 -9.517 1.00 72.14 H new ATOM 0 HB2 LYS A 43 10.328 11.099 -8.966 1.00 44.43 H new ATOM 0 HB3 LYS A 43 10.988 10.099 -7.687 1.00 44.43 H new ATOM 0 HG2 LYS A 43 12.457 10.400 -10.312 1.00 5.24 H new ATOM 0 HG3 LYS A 43 12.589 11.628 -9.068 1.00 5.24 H new ATOM 0 HD2 LYS A 43 13.245 9.773 -7.441 1.00 53.31 H new ATOM 0 HD3 LYS A 43 13.316 8.685 -8.813 1.00 53.31 H new ATOM 0 HE2 LYS A 43 15.373 9.421 -9.355 1.00 43.04 H new ATOM 0 HE3 LYS A 43 14.791 11.069 -9.480 1.00 43.04 H new ATOM 0 HZ1 LYS A 43 16.537 10.879 -7.831 1.00 34.21 H new ATOM 0 HZ2 LYS A 43 15.079 11.324 -7.083 1.00 34.21 H new ATOM 0 HZ3 LYS A 43 15.642 9.727 -6.962 1.00 34.21 H new ATOM 678 N ASP A 44 8.017 8.814 -8.921 1.00 4.12 N ATOM 679 CA ASP A 44 6.846 8.352 -8.185 1.00 4.24 C ATOM 680 C ASP A 44 5.565 8.916 -8.792 1.00 5.24 C ATOM 681 O ASP A 44 5.588 9.512 -9.868 1.00 63.12 O ATOM 682 CB ASP A 44 6.950 8.758 -6.713 1.00 72.44 C ATOM 683 CG ASP A 44 6.692 7.596 -5.773 1.00 44.44 C ATOM 684 OD1 ASP A 44 7.361 6.552 -5.923 1.00 4.25 O ATOM 685 OD2 ASP A 44 5.822 7.732 -4.888 1.00 65.00 O ATOM 0 H ASP A 44 7.805 9.428 -9.707 1.00 4.12 H new ATOM 0 HA ASP A 44 6.810 7.265 -8.253 1.00 4.24 H new ATOM 0 HB2 ASP A 44 7.943 9.164 -6.520 1.00 72.44 H new ATOM 0 HB3 ASP A 44 6.235 9.554 -6.507 1.00 72.44 H new ATOM 690 N GLN A 45 4.451 8.723 -8.094 1.00 31.22 N ATOM 691 CA GLN A 45 3.161 9.211 -8.566 1.00 35.14 C ATOM 692 C GLN A 45 3.236 10.692 -8.922 1.00 13.05 C ATOM 693 O GLN A 45 2.519 11.166 -9.802 1.00 65.44 O ATOM 694 CB GLN A 45 2.085 8.984 -7.501 1.00 65.14 C ATOM 695 CG GLN A 45 2.338 9.745 -6.210 1.00 33.12 C ATOM 696 CD GLN A 45 2.240 8.860 -4.983 1.00 15.44 C ATOM 697 OE1 GLN A 45 3.187 8.155 -4.634 1.00 74.34 O ATOM 698 NE2 GLN A 45 1.090 8.894 -4.319 1.00 31.31 N ATOM 0 H GLN A 45 4.416 8.233 -7.200 1.00 31.22 H new ATOM 0 HA GLN A 45 2.897 8.653 -9.464 1.00 35.14 H new ATOM 0 HB2 GLN A 45 1.117 9.281 -7.905 1.00 65.14 H new ATOM 0 HB3 GLN A 45 2.024 7.919 -7.279 1.00 65.14 H new ATOM 0 HG2 GLN A 45 3.328 10.199 -6.248 1.00 33.12 H new ATOM 0 HG3 GLN A 45 1.618 10.559 -6.125 1.00 33.12 H new ATOM 0 HE21 GLN A 45 0.331 9.493 -4.644 1.00 31.31 H new ATOM 0 HE22 GLN A 45 0.966 8.321 -3.484 1.00 31.31 H new ATOM 707 N ASN A 46 4.108 11.418 -8.230 1.00 11.22 N ATOM 708 CA ASN A 46 4.276 12.846 -8.472 1.00 50.45 C ATOM 709 C ASN A 46 5.226 13.092 -9.641 1.00 74.42 C ATOM 710 O ASN A 46 6.422 13.312 -9.448 1.00 74.20 O ATOM 711 CB ASN A 46 4.806 13.539 -7.216 1.00 4.52 C ATOM 712 CG ASN A 46 4.589 15.040 -7.247 1.00 74.15 C ATOM 713 OD1 ASN A 46 3.795 15.547 -8.041 1.00 22.41 O ATOM 714 ND2 ASN A 46 5.294 15.758 -6.382 1.00 45.51 N ATOM 0 H ASN A 46 4.709 11.041 -7.497 1.00 11.22 H new ATOM 0 HA ASN A 46 3.301 13.263 -8.725 1.00 50.45 H new ATOM 0 HB2 ASN A 46 4.312 13.122 -6.339 1.00 4.52 H new ATOM 0 HB3 ASN A 46 5.871 13.331 -7.112 1.00 4.52 H new ATOM 0 HD21 ASN A 46 5.190 16.772 -6.357 1.00 45.51 H new ATOM 0 HD22 ASN A 46 5.940 15.296 -5.743 1.00 45.51 H new ATOM 721 N CYS A 47 4.685 13.052 -10.854 1.00 55.52 N ATOM 722 CA CYS A 47 5.482 13.270 -12.055 1.00 52.31 C ATOM 723 C CYS A 47 5.205 14.648 -12.650 1.00 13.25 C ATOM 724 O CYS A 47 4.054 15.073 -12.751 1.00 54.11 O ATOM 725 CB CYS A 47 5.185 12.186 -13.093 1.00 44.00 C ATOM 726 SG CYS A 47 5.988 10.587 -12.748 1.00 50.41 S ATOM 0 H CYS A 47 3.697 12.870 -11.031 1.00 55.52 H new ATOM 0 HA CYS A 47 6.534 13.219 -11.776 1.00 52.31 H new ATOM 0 HB2 CYS A 47 4.107 12.035 -13.147 1.00 44.00 H new ATOM 0 HB3 CYS A 47 5.507 12.538 -14.073 1.00 44.00 H new ATOM 731 N LYS A 48 6.268 15.342 -13.041 1.00 50.03 N ATOM 732 CA LYS A 48 6.141 16.671 -13.627 1.00 45.13 C ATOM 733 C LYS A 48 6.554 16.660 -15.096 1.00 21.13 C ATOM 734 O LYS A 48 6.767 15.599 -15.683 1.00 1.10 O ATOM 735 CB LYS A 48 6.998 17.676 -12.854 1.00 22.25 C ATOM 736 CG LYS A 48 8.492 17.466 -13.032 1.00 11.10 C ATOM 737 CD LYS A 48 9.281 18.076 -11.886 1.00 24.22 C ATOM 738 CE LYS A 48 10.139 17.034 -11.183 1.00 52.24 C ATOM 739 NZ LYS A 48 9.353 16.244 -10.196 1.00 23.25 N ATOM 0 H LYS A 48 7.228 15.006 -12.963 1.00 50.03 H new ATOM 0 HA LYS A 48 5.095 16.970 -13.564 1.00 45.13 H new ATOM 0 HB2 LYS A 48 6.740 18.685 -13.177 1.00 22.25 H new ATOM 0 HB3 LYS A 48 6.754 17.609 -11.794 1.00 22.25 H new ATOM 0 HG2 LYS A 48 8.705 16.399 -13.095 1.00 11.10 H new ATOM 0 HG3 LYS A 48 8.813 17.911 -13.974 1.00 11.10 H new ATOM 0 HD2 LYS A 48 9.916 18.876 -12.266 1.00 24.22 H new ATOM 0 HD3 LYS A 48 8.594 18.527 -11.170 1.00 24.22 H new ATOM 0 HE2 LYS A 48 10.573 16.362 -11.923 1.00 52.24 H new ATOM 0 HE3 LYS A 48 10.968 17.528 -10.676 1.00 52.24 H new ATOM 0 HZ1 LYS A 48 9.973 15.545 -9.738 1.00 23.25 H new ATOM 0 HZ2 LYS A 48 8.959 16.882 -9.475 1.00 23.25 H new ATOM 0 HZ3 LYS A 48 8.577 15.752 -10.684 1.00 23.25 H new ATOM 753 N VAL A 49 6.667 17.847 -15.683 1.00 74.03 N ATOM 754 CA VAL A 49 7.056 17.974 -17.083 1.00 25.55 C ATOM 755 C VAL A 49 8.444 18.591 -17.213 1.00 1.34 C ATOM 756 O VAL A 49 8.598 19.812 -17.161 1.00 24.13 O ATOM 757 CB VAL A 49 6.049 18.831 -17.871 1.00 13.24 C ATOM 758 CG1 VAL A 49 4.783 18.038 -18.159 1.00 41.32 C ATOM 759 CG2 VAL A 49 5.726 20.108 -17.109 1.00 31.21 C ATOM 0 H VAL A 49 6.495 18.735 -15.211 1.00 74.03 H new ATOM 0 HA VAL A 49 7.068 16.967 -17.501 1.00 25.55 H new ATOM 0 HB VAL A 49 6.501 19.107 -18.824 1.00 13.24 H new ATOM 0 HG11 VAL A 49 4.083 18.660 -18.717 1.00 41.32 H new ATOM 0 HG12 VAL A 49 5.033 17.155 -18.748 1.00 41.32 H new ATOM 0 HG13 VAL A 49 4.325 17.730 -17.219 1.00 41.32 H new ATOM 0 HG21 VAL A 49 5.013 20.702 -17.680 1.00 31.21 H new ATOM 0 HG22 VAL A 49 5.294 19.855 -16.141 1.00 31.21 H new ATOM 0 HG23 VAL A 49 6.640 20.683 -16.959 1.00 31.21 H new ATOM 769 N ILE A 50 9.451 17.741 -17.382 1.00 72.23 N ATOM 770 CA ILE A 50 10.826 18.204 -17.522 1.00 31.44 C ATOM 771 C ILE A 50 11.667 17.201 -18.304 1.00 71.31 C ATOM 772 O ILE A 50 11.404 15.998 -18.276 1.00 21.41 O ATOM 773 CB ILE A 50 11.481 18.445 -16.149 1.00 34.24 C ATOM 774 CG1 ILE A 50 12.829 19.147 -16.319 1.00 3.15 C ATOM 775 CG2 ILE A 50 11.653 17.128 -15.405 1.00 54.53 C ATOM 776 CD1 ILE A 50 13.318 19.830 -15.060 1.00 53.03 C ATOM 0 H ILE A 50 9.341 16.728 -17.425 1.00 72.23 H new ATOM 0 HA ILE A 50 10.787 19.146 -18.068 1.00 31.44 H new ATOM 0 HB ILE A 50 10.829 19.090 -15.560 1.00 34.24 H new ATOM 0 HG12 ILE A 50 13.572 18.416 -16.638 1.00 3.15 H new ATOM 0 HG13 ILE A 50 12.746 19.887 -17.115 1.00 3.15 H new ATOM 0 HG21 ILE A 50 12.117 17.315 -14.437 1.00 54.53 H new ATOM 0 HG22 ILE A 50 10.678 16.664 -15.256 1.00 54.53 H new ATOM 0 HG23 ILE A 50 12.287 16.461 -15.988 1.00 54.53 H new ATOM 0 HD11 ILE A 50 14.279 20.307 -15.254 1.00 53.03 H new ATOM 0 HD12 ILE A 50 12.595 20.584 -14.751 1.00 53.03 H new ATOM 0 HD13 ILE A 50 13.433 19.091 -14.267 1.00 53.03 H new ATOM 788 N LEU A 51 12.680 17.703 -19.001 1.00 3.02 N ATOM 789 CA LEU A 51 13.563 16.851 -19.790 1.00 73.04 C ATOM 790 C LEU A 51 14.941 16.748 -19.145 1.00 40.23 C ATOM 791 O LEU A 51 15.392 17.672 -18.467 1.00 30.22 O ATOM 792 CB LEU A 51 13.692 17.397 -21.213 1.00 44.33 C ATOM 793 CG LEU A 51 12.395 17.866 -21.873 1.00 41.12 C ATOM 794 CD1 LEU A 51 12.696 18.722 -23.094 1.00 21.41 C ATOM 795 CD2 LEU A 51 11.530 16.674 -22.255 1.00 60.12 C ATOM 0 H LEU A 51 12.911 18.696 -19.036 1.00 3.02 H new ATOM 0 HA LEU A 51 13.126 15.853 -19.828 1.00 73.04 H new ATOM 0 HB2 LEU A 51 14.391 18.233 -21.198 1.00 44.33 H new ATOM 0 HB3 LEU A 51 14.135 16.622 -21.839 1.00 44.33 H new ATOM 0 HG LEU A 51 11.844 18.474 -21.156 1.00 41.12 H new ATOM 0 HD11 LEU A 51 11.761 19.046 -23.550 1.00 21.41 H new ATOM 0 HD12 LEU A 51 13.275 19.595 -22.793 1.00 21.41 H new ATOM 0 HD13 LEU A 51 13.268 18.139 -23.815 1.00 21.41 H new ATOM 0 HD21 LEU A 51 10.611 17.027 -22.723 1.00 60.12 H new ATOM 0 HD22 LEU A 51 12.074 16.039 -22.955 1.00 60.12 H new ATOM 0 HD23 LEU A 51 11.285 16.101 -21.361 1.00 60.12 H new ATOM 807 N THR A 52 15.608 15.619 -19.363 1.00 21.00 N ATOM 808 CA THR A 52 16.935 15.396 -18.804 1.00 64.52 C ATOM 809 C THR A 52 18.020 15.939 -19.728 1.00 75.51 C ATOM 810 O THR A 52 19.209 15.730 -19.494 1.00 61.34 O ATOM 811 CB THR A 52 17.194 13.898 -18.552 1.00 42.14 C ATOM 812 OG1 THR A 52 18.436 13.725 -17.860 1.00 53.03 O ATOM 813 CG2 THR A 52 17.227 13.127 -19.863 1.00 74.41 C ATOM 0 H THR A 52 15.251 14.845 -19.923 1.00 21.00 H new ATOM 0 HA THR A 52 16.971 15.929 -17.854 1.00 64.52 H new ATOM 0 HB THR A 52 16.380 13.509 -17.940 1.00 42.14 H new ATOM 0 HG1 THR A 52 19.121 14.294 -18.270 1.00 53.03 H new ATOM 0 HG21 THR A 52 17.411 12.072 -19.660 1.00 74.41 H new ATOM 0 HG22 THR A 52 16.270 13.237 -20.374 1.00 74.41 H new ATOM 0 HG23 THR A 52 18.023 13.519 -20.496 1.00 74.41 H new ATOM 821 N ASN A 53 17.600 16.637 -20.778 1.00 42.12 N ATOM 822 CA ASN A 53 18.537 17.211 -21.738 1.00 33.31 C ATOM 823 C ASN A 53 18.818 18.675 -21.415 1.00 23.13 C ATOM 824 O ASN A 53 19.005 19.495 -22.313 1.00 22.14 O ATOM 825 CB ASN A 53 17.982 17.088 -23.159 1.00 24.13 C ATOM 826 CG ASN A 53 19.042 17.332 -24.216 1.00 21.22 C ATOM 827 OD1 ASN A 53 19.937 16.510 -24.415 1.00 74.21 O ATOM 828 ND2 ASN A 53 18.946 18.466 -24.899 1.00 53.31 N ATOM 0 H ASN A 53 16.618 16.819 -20.986 1.00 42.12 H new ATOM 0 HA ASN A 53 19.473 16.657 -21.671 1.00 33.31 H new ATOM 0 HB2 ASN A 53 17.558 16.093 -23.296 1.00 24.13 H new ATOM 0 HB3 ASN A 53 17.169 17.802 -23.292 1.00 24.13 H new ATOM 0 HD21 ASN A 53 19.631 18.685 -25.622 1.00 53.31 H new ATOM 0 HD22 ASN A 53 18.187 19.118 -24.700 1.00 53.31 H new ATOM 835 N GLY A 54 18.847 18.996 -20.125 1.00 24.34 N ATOM 836 CA GLY A 54 19.107 20.361 -19.705 1.00 62.53 C ATOM 837 C GLY A 54 18.063 21.333 -20.216 1.00 75.21 C ATOM 838 O GLY A 54 18.333 22.524 -20.367 1.00 42.34 O ATOM 0 H GLY A 54 18.695 18.335 -19.363 1.00 24.34 H new ATOM 0 HA2 GLY A 54 19.137 20.404 -18.616 1.00 62.53 H new ATOM 0 HA3 GLY A 54 20.090 20.667 -20.063 1.00 62.53 H new ATOM 842 N LYS A 55 16.865 20.824 -20.485 1.00 14.54 N ATOM 843 CA LYS A 55 15.774 21.655 -20.982 1.00 45.21 C ATOM 844 C LYS A 55 14.449 21.255 -20.341 1.00 44.12 C ATOM 845 O LYS A 55 14.294 20.129 -19.869 1.00 55.33 O ATOM 846 CB LYS A 55 15.672 21.540 -22.505 1.00 20.13 C ATOM 847 CG LYS A 55 15.692 22.880 -23.219 1.00 12.32 C ATOM 848 CD LYS A 55 17.098 23.450 -23.297 1.00 64.33 C ATOM 849 CE LYS A 55 17.107 24.825 -23.946 1.00 44.30 C ATOM 850 NZ LYS A 55 18.475 25.227 -24.376 1.00 64.33 N ATOM 0 H LYS A 55 16.625 19.840 -20.367 1.00 14.54 H new ATOM 0 HA LYS A 55 15.988 22.690 -20.715 1.00 45.21 H new ATOM 0 HB2 LYS A 55 16.498 20.930 -22.871 1.00 20.13 H new ATOM 0 HB3 LYS A 55 14.751 21.015 -22.760 1.00 20.13 H new ATOM 0 HG2 LYS A 55 15.290 22.763 -24.225 1.00 12.32 H new ATOM 0 HG3 LYS A 55 15.043 23.582 -22.696 1.00 12.32 H new ATOM 0 HD2 LYS A 55 17.521 23.517 -22.295 1.00 64.33 H new ATOM 0 HD3 LYS A 55 17.735 22.773 -23.867 1.00 64.33 H new ATOM 0 HE2 LYS A 55 16.441 24.824 -24.809 1.00 44.30 H new ATOM 0 HE3 LYS A 55 16.716 25.561 -23.243 1.00 44.30 H new ATOM 0 HZ1 LYS A 55 18.438 26.170 -24.813 1.00 64.33 H new ATOM 0 HZ2 LYS A 55 19.105 25.253 -23.549 1.00 64.33 H new ATOM 0 HZ3 LYS A 55 18.838 24.539 -25.066 1.00 64.33 H new ATOM 864 N GLN A 56 13.499 22.184 -20.330 1.00 34.24 N ATOM 865 CA GLN A 56 12.187 21.926 -19.747 1.00 50.21 C ATOM 866 C GLN A 56 11.111 21.883 -20.827 1.00 32.21 C ATOM 867 O GLN A 56 11.212 22.566 -21.846 1.00 21.44 O ATOM 868 CB GLN A 56 11.845 23.000 -18.713 1.00 2.03 C ATOM 869 CG GLN A 56 11.576 24.367 -19.321 1.00 4.01 C ATOM 870 CD GLN A 56 11.820 25.499 -18.343 1.00 2.23 C ATOM 871 OE1 GLN A 56 12.711 26.326 -18.541 1.00 63.53 O ATOM 872 NE2 GLN A 56 11.028 25.543 -17.278 1.00 55.33 N ATOM 0 H GLN A 56 13.612 23.121 -20.717 1.00 34.24 H new ATOM 0 HA GLN A 56 12.221 20.954 -19.254 1.00 50.21 H new ATOM 0 HB2 GLN A 56 10.967 22.683 -18.149 1.00 2.03 H new ATOM 0 HB3 GLN A 56 12.667 23.083 -18.002 1.00 2.03 H new ATOM 0 HG2 GLN A 56 12.213 24.503 -20.195 1.00 4.01 H new ATOM 0 HG3 GLN A 56 10.544 24.409 -19.669 1.00 4.01 H new ATOM 0 HE21 GLN A 56 10.302 24.838 -17.153 1.00 55.33 H new ATOM 0 HE22 GLN A 56 11.146 26.282 -16.585 1.00 55.33 H new ATOM 881 N ALA A 57 10.081 21.075 -20.597 1.00 31.03 N ATOM 882 CA ALA A 57 8.985 20.944 -21.549 1.00 22.20 C ATOM 883 C ALA A 57 8.407 22.307 -21.912 1.00 42.41 C ATOM 884 O ALA A 57 8.587 23.295 -21.199 1.00 32.44 O ATOM 885 CB ALA A 57 7.899 20.042 -20.982 1.00 73.25 C ATOM 0 H ALA A 57 9.983 20.501 -19.759 1.00 31.03 H new ATOM 0 HA ALA A 57 9.379 20.492 -22.459 1.00 22.20 H new ATOM 0 HB1 ALA A 57 7.087 19.953 -21.703 1.00 73.25 H new ATOM 0 HB2 ALA A 57 8.315 19.055 -20.780 1.00 73.25 H new ATOM 0 HB3 ALA A 57 7.516 20.471 -20.056 1.00 73.25 H new ATOM 891 N PRO A 58 7.697 22.366 -23.048 1.00 51.43 N ATOM 892 CA PRO A 58 7.078 23.604 -23.532 1.00 3.32 C ATOM 893 C PRO A 58 5.907 24.045 -22.661 1.00 54.32 C ATOM 894 O PRO A 58 5.673 23.487 -21.589 1.00 40.21 O ATOM 895 CB PRO A 58 6.592 23.233 -24.935 1.00 11.30 C ATOM 896 CG PRO A 58 6.396 21.757 -24.890 1.00 12.21 C ATOM 897 CD PRO A 58 7.442 21.229 -23.948 1.00 64.13 C ATOM 0 HA PRO A 58 7.775 24.442 -23.516 1.00 3.32 H new ATOM 0 HB2 PRO A 58 5.664 23.748 -25.182 1.00 11.30 H new ATOM 0 HB3 PRO A 58 7.323 23.512 -25.694 1.00 11.30 H new ATOM 0 HG2 PRO A 58 5.394 21.507 -24.541 1.00 12.21 H new ATOM 0 HG3 PRO A 58 6.507 21.318 -25.882 1.00 12.21 H new ATOM 0 HD2 PRO A 58 7.086 20.356 -23.401 1.00 64.13 H new ATOM 0 HD3 PRO A 58 8.345 20.927 -24.479 1.00 64.13 H new ATOM 905 N ASP A 59 5.173 25.049 -23.129 1.00 40.11 N ATOM 906 CA ASP A 59 4.024 25.564 -22.393 1.00 50.15 C ATOM 907 C ASP A 59 2.779 24.730 -22.678 1.00 15.40 C ATOM 908 O ASP A 59 1.772 24.842 -21.978 1.00 60.21 O ATOM 909 CB ASP A 59 3.769 27.026 -22.762 1.00 41.40 C ATOM 910 CG ASP A 59 4.365 27.990 -21.755 1.00 23.24 C ATOM 911 OD1 ASP A 59 5.501 27.743 -21.298 1.00 72.50 O ATOM 912 OD2 ASP A 59 3.696 28.991 -21.422 1.00 70.41 O ATOM 0 H ASP A 59 5.353 25.522 -24.014 1.00 40.11 H new ATOM 0 HA ASP A 59 4.247 25.500 -21.328 1.00 50.15 H new ATOM 0 HB2 ASP A 59 4.190 27.228 -23.747 1.00 41.40 H new ATOM 0 HB3 ASP A 59 2.695 27.198 -22.833 1.00 41.40 H new ATOM 917 N TRP A 60 2.854 23.897 -23.709 1.00 70.02 N ATOM 918 CA TRP A 60 1.732 23.045 -24.087 1.00 11.21 C ATOM 919 C TRP A 60 1.990 21.596 -23.688 1.00 52.40 C ATOM 920 O TRP A 60 1.424 20.671 -24.272 1.00 14.15 O ATOM 921 CB TRP A 60 1.481 23.135 -25.593 1.00 13.50 C ATOM 922 CG TRP A 60 2.723 22.966 -26.414 1.00 4.24 C ATOM 923 CD1 TRP A 60 3.610 23.942 -26.769 1.00 3.24 C ATOM 924 CD2 TRP A 60 3.215 21.748 -26.983 1.00 2.02 C ATOM 925 NE1 TRP A 60 4.624 23.404 -27.524 1.00 71.04 N ATOM 926 CE2 TRP A 60 4.405 22.060 -27.669 1.00 61.43 C ATOM 927 CE3 TRP A 60 2.768 20.424 -26.978 1.00 15.33 C ATOM 928 CZ2 TRP A 60 5.149 21.095 -28.344 1.00 4.25 C ATOM 929 CZ3 TRP A 60 3.507 19.468 -27.648 1.00 2.44 C ATOM 930 CH2 TRP A 60 4.688 19.807 -28.322 1.00 53.22 C ATOM 0 H TRP A 60 3.680 23.793 -24.299 1.00 70.02 H new ATOM 0 HA TRP A 60 0.847 23.396 -23.557 1.00 11.21 H new ATOM 0 HB2 TRP A 60 0.758 22.371 -25.880 1.00 13.50 H new ATOM 0 HB3 TRP A 60 1.032 24.101 -25.822 1.00 13.50 H new ATOM 0 HD1 TRP A 60 3.527 24.984 -26.496 1.00 3.24 H new ATOM 0 HE1 TRP A 60 5.412 23.922 -27.913 1.00 71.04 H new ATOM 0 HE3 TRP A 60 1.860 20.153 -26.459 1.00 15.33 H new ATOM 0 HZ2 TRP A 60 6.058 21.354 -28.866 1.00 4.25 H new ATOM 0 HZ3 TRP A 60 3.169 18.442 -27.652 1.00 2.44 H new ATOM 0 HH2 TRP A 60 5.245 19.036 -28.834 1.00 53.22 H new ATOM 941 N LEU A 61 2.847 21.405 -22.691 1.00 50.43 N ATOM 942 CA LEU A 61 3.180 20.068 -22.214 1.00 73.40 C ATOM 943 C LEU A 61 2.706 19.868 -20.778 1.00 12.31 C ATOM 944 O LEU A 61 2.813 20.770 -19.948 1.00 13.42 O ATOM 945 CB LEU A 61 4.689 19.834 -22.302 1.00 72.12 C ATOM 946 CG LEU A 61 5.136 18.652 -23.163 1.00 52.14 C ATOM 947 CD1 LEU A 61 4.413 17.382 -22.743 1.00 72.13 C ATOM 948 CD2 LEU A 61 4.893 18.944 -24.637 1.00 34.10 C ATOM 0 H LEU A 61 3.324 22.160 -22.197 1.00 50.43 H new ATOM 0 HA LEU A 61 2.669 19.345 -22.850 1.00 73.40 H new ATOM 0 HB2 LEU A 61 5.155 20.739 -22.693 1.00 72.12 H new ATOM 0 HB3 LEU A 61 5.073 19.688 -21.292 1.00 72.12 H new ATOM 0 HG LEU A 61 6.205 18.503 -23.014 1.00 52.14 H new ATOM 0 HD11 LEU A 61 4.744 16.552 -23.367 1.00 72.13 H new ATOM 0 HD12 LEU A 61 4.638 17.164 -21.699 1.00 72.13 H new ATOM 0 HD13 LEU A 61 3.338 17.519 -22.862 1.00 72.13 H new ATOM 0 HD21 LEU A 61 5.217 18.092 -25.235 1.00 34.10 H new ATOM 0 HD22 LEU A 61 3.830 19.120 -24.803 1.00 34.10 H new ATOM 0 HD23 LEU A 61 5.458 19.829 -24.931 1.00 34.10 H new ATOM 960 N ALA A 62 2.184 18.680 -20.492 1.00 52.01 N ATOM 961 CA ALA A 62 1.698 18.361 -19.155 1.00 72.35 C ATOM 962 C ALA A 62 1.867 16.876 -18.850 1.00 2.42 C ATOM 963 O ALA A 62 2.208 16.087 -19.730 1.00 22.21 O ATOM 964 CB ALA A 62 0.239 18.768 -19.013 1.00 74.43 C ATOM 0 H ALA A 62 2.087 17.922 -21.168 1.00 52.01 H new ATOM 0 HA ALA A 62 2.292 18.923 -18.435 1.00 72.35 H new ATOM 0 HB1 ALA A 62 -0.111 18.524 -18.010 1.00 74.43 H new ATOM 0 HB2 ALA A 62 0.143 19.841 -19.180 1.00 74.43 H new ATOM 0 HB3 ALA A 62 -0.362 18.231 -19.747 1.00 74.43 H new ATOM 970 N ALA A 63 1.627 16.504 -17.597 1.00 24.12 N ATOM 971 CA ALA A 63 1.752 15.114 -17.176 1.00 3.02 C ATOM 972 C ALA A 63 0.933 14.846 -15.918 1.00 24.32 C ATOM 973 O ALA A 63 1.164 15.457 -14.875 1.00 32.32 O ATOM 974 CB ALA A 63 3.214 14.763 -16.941 1.00 41.02 C ATOM 0 H ALA A 63 1.345 17.146 -16.856 1.00 24.12 H new ATOM 0 HA ALA A 63 1.362 14.482 -17.974 1.00 3.02 H new ATOM 0 HB1 ALA A 63 3.292 13.722 -16.627 1.00 41.02 H new ATOM 0 HB2 ALA A 63 3.776 14.907 -17.864 1.00 41.02 H new ATOM 0 HB3 ALA A 63 3.623 15.408 -16.163 1.00 41.02 H new ATOM 980 N GLU A 64 -0.023 13.929 -16.024 1.00 55.03 N ATOM 981 CA GLU A 64 -0.877 13.582 -14.894 1.00 53.13 C ATOM 982 C GLU A 64 -0.716 12.111 -14.522 1.00 52.01 C ATOM 983 O GLU A 64 -0.246 11.293 -15.313 1.00 30.54 O ATOM 984 CB GLU A 64 -2.342 13.879 -15.223 1.00 61.11 C ATOM 985 CG GLU A 64 -2.812 15.239 -14.736 1.00 5.31 C ATOM 986 CD GLU A 64 -3.962 15.142 -13.753 1.00 71.30 C ATOM 987 OE1 GLU A 64 -4.919 14.389 -14.031 1.00 43.04 O ATOM 988 OE2 GLU A 64 -3.905 15.818 -12.705 1.00 11.42 O ATOM 0 H GLU A 64 -0.226 13.413 -16.880 1.00 55.03 H new ATOM 0 HA GLU A 64 -0.573 14.190 -14.042 1.00 53.13 H new ATOM 0 HB2 GLU A 64 -2.482 13.821 -16.302 1.00 61.11 H new ATOM 0 HB3 GLU A 64 -2.969 13.107 -14.778 1.00 61.11 H new ATOM 0 HG2 GLU A 64 -1.979 15.759 -14.264 1.00 5.31 H new ATOM 0 HG3 GLU A 64 -3.120 15.840 -15.591 1.00 5.31 H new