USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 250 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 Set 1.1: A 19 ASN : amide:sc= -0.0552 K(o=0.2,f=-2.4) USER MOD Set 1.2: A 22 SER OG : rot 99:sc= 0.252 USER MOD Single : A 1 ALA N :NH3+ -172:sc= 0 (180deg=-0.069) USER MOD Single : A 3 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0161) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.734 USER MOD Single : A 13 HIS : no HD1:sc= -0.0397 X(o=-0.04,f=-0.0034) USER MOD Single : A 15 LYS NZ :NH3+ -178:sc= 0.966 (180deg=0.962) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -139:sc= -0.102 (180deg=-0.318) USER MOD Single : A 28 ASN : amide:sc= -2.3 X(o=-2.3,f=-2.4!) USER MOD Single : A 32 THR OG1 : rot 118:sc= 1.35 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.989 0.198 -3.488 1.00 43.42 N ATOM 2 CA ALA A 1 3.058 -0.016 -2.388 1.00 15.21 C ATOM 3 C ALA A 1 3.012 -1.486 -1.985 1.00 4.20 C ATOM 4 O ALA A 1 3.005 -1.815 -0.798 1.00 73.14 O ATOM 5 CB ALA A 1 1.668 0.471 -2.771 1.00 11.53 C ATOM 0 H1 ALA A 1 4.103 1.219 -3.652 1.00 43.42 H new ATOM 0 H2 ALA A 1 4.911 -0.220 -3.249 1.00 43.42 H new ATOM 0 H3 ALA A 1 3.618 -0.252 -4.349 1.00 43.42 H new ATOM 0 HA ALA A 1 3.410 0.558 -1.531 1.00 15.21 H new ATOM 0 HB1 ALA A 1 0.983 0.305 -1.940 1.00 11.53 H new ATOM 0 HB2 ALA A 1 1.706 1.535 -3.003 1.00 11.53 H new ATOM 0 HB3 ALA A 1 1.318 -0.078 -3.645 1.00 11.53 H new ATOM 11 N CYS A 2 2.982 -2.366 -2.980 1.00 32.44 N ATOM 12 CA CYS A 2 2.936 -3.802 -2.730 1.00 1.05 C ATOM 13 C CYS A 2 4.262 -4.461 -3.100 1.00 34.11 C ATOM 14 O CYS A 2 4.289 -5.571 -3.632 1.00 31.34 O ATOM 15 CB CYS A 2 1.796 -4.443 -3.523 1.00 71.01 C ATOM 16 SG CYS A 2 0.168 -3.677 -3.237 1.00 2.32 S ATOM 0 H CYS A 2 2.989 -2.110 -3.967 1.00 32.44 H new ATOM 0 HA CYS A 2 2.759 -3.955 -1.665 1.00 1.05 H new ATOM 0 HB2 CYS A 2 2.030 -4.386 -4.586 1.00 71.01 H new ATOM 0 HB3 CYS A 2 1.738 -5.501 -3.265 1.00 71.01 H new ATOM 21 N LYS A 3 5.360 -3.769 -2.815 1.00 72.51 N ATOM 22 CA LYS A 3 6.690 -4.286 -3.116 1.00 34.31 C ATOM 23 C LYS A 3 6.885 -5.672 -2.510 1.00 34.42 C ATOM 24 O LYS A 3 6.540 -5.908 -1.352 1.00 12.14 O ATOM 25 CB LYS A 3 7.762 -3.331 -2.587 1.00 21.31 C ATOM 26 CG LYS A 3 7.825 -2.012 -3.337 1.00 10.13 C ATOM 27 CD LYS A 3 8.418 -2.187 -4.725 1.00 34.02 C ATOM 28 CE LYS A 3 8.486 -0.864 -5.473 1.00 35.42 C ATOM 29 NZ LYS A 3 9.542 0.030 -4.924 1.00 23.41 N ATOM 0 H LYS A 3 5.355 -2.848 -2.376 1.00 72.51 H new ATOM 0 HA LYS A 3 6.785 -4.366 -4.199 1.00 34.31 H new ATOM 0 HB2 LYS A 3 7.570 -3.131 -1.533 1.00 21.31 H new ATOM 0 HB3 LYS A 3 8.734 -3.820 -2.647 1.00 21.31 H new ATOM 0 HG2 LYS A 3 6.823 -1.591 -3.419 1.00 10.13 H new ATOM 0 HG3 LYS A 3 8.425 -1.299 -2.771 1.00 10.13 H new ATOM 0 HD2 LYS A 3 9.418 -2.612 -4.643 1.00 34.02 H new ATOM 0 HD3 LYS A 3 7.816 -2.896 -5.292 1.00 34.02 H new ATOM 0 HE2 LYS A 3 8.683 -1.053 -6.528 1.00 35.42 H new ATOM 0 HE3 LYS A 3 7.520 -0.363 -5.414 1.00 35.42 H new ATOM 0 HZ1 LYS A 3 9.614 0.885 -5.512 1.00 23.41 H new ATOM 0 HZ2 LYS A 3 9.297 0.300 -3.950 1.00 23.41 H new ATOM 0 HZ3 LYS A 3 10.454 -0.469 -4.925 1.00 23.41 H new ATOM 43 N ASP A 4 7.440 -6.585 -3.299 1.00 21.21 N ATOM 44 CA ASP A 4 7.683 -7.948 -2.839 1.00 4.51 C ATOM 45 C ASP A 4 8.440 -7.947 -1.514 1.00 51.22 C ATOM 46 O ASP A 4 9.644 -7.692 -1.475 1.00 33.02 O ATOM 47 CB ASP A 4 8.472 -8.730 -3.890 1.00 75.51 C ATOM 48 CG ASP A 4 9.545 -7.890 -4.553 1.00 62.32 C ATOM 49 OD1 ASP A 4 10.667 -7.821 -4.007 1.00 75.13 O ATOM 50 OD2 ASP A 4 9.265 -7.303 -5.618 1.00 55.45 O ATOM 0 H ASP A 4 7.730 -6.406 -4.260 1.00 21.21 H new ATOM 0 HA ASP A 4 6.718 -8.431 -2.686 1.00 4.51 H new ATOM 0 HB2 ASP A 4 8.933 -9.599 -3.421 1.00 75.51 H new ATOM 0 HB3 ASP A 4 7.786 -9.104 -4.650 1.00 75.51 H new ATOM 55 N VAL A 5 7.725 -8.233 -0.430 1.00 44.43 N ATOM 56 CA VAL A 5 8.329 -8.265 0.897 1.00 71.04 C ATOM 57 C VAL A 5 9.229 -9.484 1.061 1.00 22.32 C ATOM 58 O VAL A 5 10.416 -9.357 1.363 1.00 31.03 O ATOM 59 CB VAL A 5 7.256 -8.280 2.001 1.00 34.11 C ATOM 60 CG1 VAL A 5 7.889 -8.050 3.365 1.00 41.43 C ATOM 61 CG2 VAL A 5 6.186 -7.237 1.718 1.00 55.30 C ATOM 0 H VAL A 5 6.728 -8.446 -0.445 1.00 44.43 H new ATOM 0 HA VAL A 5 8.928 -7.359 0.995 1.00 71.04 H new ATOM 0 HB VAL A 5 6.781 -9.261 2.009 1.00 34.11 H new ATOM 0 HG11 VAL A 5 7.115 -8.064 4.132 1.00 41.43 H new ATOM 0 HG12 VAL A 5 8.614 -8.838 3.567 1.00 41.43 H new ATOM 0 HG13 VAL A 5 8.392 -7.083 3.374 1.00 41.43 H new ATOM 0 HG21 VAL A 5 5.436 -7.262 2.508 1.00 55.30 H new ATOM 0 HG22 VAL A 5 6.643 -6.248 1.682 1.00 55.30 H new ATOM 0 HG23 VAL A 5 5.712 -7.453 0.761 1.00 55.30 H new ATOM 71 N PHE A 6 8.657 -10.667 0.860 1.00 1.21 N ATOM 72 CA PHE A 6 9.408 -11.911 0.987 1.00 53.44 C ATOM 73 C PHE A 6 10.649 -11.889 0.100 1.00 62.32 C ATOM 74 O PHE A 6 10.755 -11.107 -0.845 1.00 1.43 O ATOM 75 CB PHE A 6 8.524 -13.104 0.618 1.00 61.14 C ATOM 76 CG PHE A 6 7.706 -13.622 1.766 1.00 62.10 C ATOM 77 CD1 PHE A 6 7.929 -14.891 2.275 1.00 31.33 C ATOM 78 CD2 PHE A 6 6.715 -12.840 2.337 1.00 42.25 C ATOM 79 CE1 PHE A 6 7.177 -15.371 3.331 1.00 1.44 C ATOM 80 CE2 PHE A 6 5.960 -13.314 3.393 1.00 5.52 C ATOM 81 CZ PHE A 6 6.193 -14.580 3.892 1.00 74.42 C ATOM 0 H PHE A 6 7.676 -10.790 0.609 1.00 1.21 H new ATOM 0 HA PHE A 6 9.726 -12.011 2.025 1.00 53.44 H new ATOM 0 HB2 PHE A 6 7.855 -12.814 -0.192 1.00 61.14 H new ATOM 0 HB3 PHE A 6 9.154 -13.909 0.239 1.00 61.14 H new ATOM 0 HD1 PHE A 6 8.699 -15.512 1.842 1.00 31.33 H new ATOM 0 HD2 PHE A 6 6.530 -11.848 1.952 1.00 42.25 H new ATOM 0 HE1 PHE A 6 7.359 -16.363 3.717 1.00 1.44 H new ATOM 0 HE2 PHE A 6 5.189 -12.695 3.827 1.00 5.52 H new ATOM 0 HZ PHE A 6 5.607 -14.951 4.720 1.00 74.42 H new ATOM 91 N PRO A 7 11.613 -12.769 0.410 1.00 33.33 N ATOM 92 CA PRO A 7 12.865 -12.872 -0.345 1.00 55.15 C ATOM 93 C PRO A 7 12.653 -13.447 -1.742 1.00 23.22 C ATOM 94 O PRO A 7 11.786 -14.295 -1.949 1.00 54.33 O ATOM 95 CB PRO A 7 13.713 -13.823 0.502 1.00 45.11 C ATOM 96 CG PRO A 7 12.725 -14.639 1.261 1.00 12.31 C ATOM 97 CD PRO A 7 11.554 -13.732 1.523 1.00 71.22 C ATOM 0 HA PRO A 7 13.326 -11.897 -0.506 1.00 55.15 H new ATOM 0 HB2 PRO A 7 14.348 -14.451 -0.124 1.00 45.11 H new ATOM 0 HB3 PRO A 7 14.372 -13.273 1.174 1.00 45.11 H new ATOM 0 HG2 PRO A 7 12.420 -15.515 0.688 1.00 12.31 H new ATOM 0 HG3 PRO A 7 13.154 -15.002 2.195 1.00 12.31 H new ATOM 0 HD2 PRO A 7 10.613 -14.282 1.529 1.00 71.22 H new ATOM 0 HD3 PRO A 7 11.639 -13.235 2.489 1.00 71.22 H new ATOM 105 N ALA A 8 13.452 -12.981 -2.696 1.00 24.11 N ATOM 106 CA ALA A 8 13.354 -13.451 -4.072 1.00 61.50 C ATOM 107 C ALA A 8 13.437 -14.973 -4.139 1.00 54.34 C ATOM 108 O ALA A 8 12.875 -15.595 -5.041 1.00 3.23 O ATOM 109 CB ALA A 8 14.447 -12.823 -4.924 1.00 23.52 C ATOM 0 H ALA A 8 14.175 -12.278 -2.541 1.00 24.11 H new ATOM 0 HA ALA A 8 12.384 -13.148 -4.465 1.00 61.50 H new ATOM 0 HB1 ALA A 8 14.361 -13.183 -5.949 1.00 23.52 H new ATOM 0 HB2 ALA A 8 14.341 -11.738 -4.910 1.00 23.52 H new ATOM 0 HB3 ALA A 8 15.423 -13.097 -4.524 1.00 23.52 H new ATOM 115 N ALA A 9 14.140 -15.566 -3.181 1.00 4.55 N ATOM 116 CA ALA A 9 14.295 -17.014 -3.131 1.00 30.12 C ATOM 117 C ALA A 9 12.978 -17.695 -2.774 1.00 10.23 C ATOM 118 O ALA A 9 12.707 -18.815 -3.209 1.00 3.41 O ATOM 119 CB ALA A 9 15.377 -17.395 -2.131 1.00 35.41 C ATOM 0 H ALA A 9 14.612 -15.065 -2.428 1.00 4.55 H new ATOM 0 HA ALA A 9 14.594 -17.357 -4.121 1.00 30.12 H new ATOM 0 HB1 ALA A 9 15.482 -18.480 -2.104 1.00 35.41 H new ATOM 0 HB2 ALA A 9 16.324 -16.946 -2.431 1.00 35.41 H new ATOM 0 HB3 ALA A 9 15.101 -17.033 -1.141 1.00 35.41 H new ATOM 125 N THR A 10 12.161 -17.012 -1.978 1.00 12.03 N ATOM 126 CA THR A 10 10.873 -17.551 -1.561 1.00 31.55 C ATOM 127 C THR A 10 9.780 -17.206 -2.566 1.00 3.02 C ATOM 128 O THR A 10 8.764 -17.896 -2.655 1.00 41.43 O ATOM 129 CB THR A 10 10.464 -17.021 -0.173 1.00 65.22 C ATOM 130 OG1 THR A 10 11.365 -17.515 0.825 1.00 44.44 O ATOM 131 CG2 THR A 10 9.042 -17.439 0.169 1.00 64.51 C ATOM 0 H THR A 10 12.369 -16.084 -1.609 1.00 12.03 H new ATOM 0 HA THR A 10 10.986 -18.634 -1.509 1.00 31.55 H new ATOM 0 HB THR A 10 10.510 -15.932 -0.197 1.00 65.22 H new ATOM 0 HG1 THR A 10 11.099 -17.172 1.704 1.00 44.44 H new ATOM 0 HG21 THR A 10 8.776 -17.053 1.153 1.00 64.51 H new ATOM 0 HG22 THR A 10 8.355 -17.037 -0.576 1.00 64.51 H new ATOM 0 HG23 THR A 10 8.974 -18.527 0.175 1.00 64.51 H new ATOM 139 N CYS A 11 9.996 -16.135 -3.322 1.00 13.42 N ATOM 140 CA CYS A 11 9.029 -15.697 -4.322 1.00 5.01 C ATOM 141 C CYS A 11 9.292 -16.373 -5.664 1.00 61.14 C ATOM 142 O CYS A 11 8.364 -16.648 -6.425 1.00 33.02 O ATOM 143 CB CYS A 11 9.085 -14.177 -4.484 1.00 44.35 C ATOM 144 SG CYS A 11 8.373 -13.253 -3.085 1.00 44.43 S ATOM 0 H CYS A 11 10.832 -15.554 -3.261 1.00 13.42 H new ATOM 0 HA CYS A 11 8.034 -15.982 -3.980 1.00 5.01 H new ATOM 0 HB2 CYS A 11 10.124 -13.874 -4.614 1.00 44.35 H new ATOM 0 HB3 CYS A 11 8.556 -13.900 -5.396 1.00 44.35 H new ATOM 149 N ARG A 12 10.563 -16.638 -5.948 1.00 61.35 N ATOM 150 CA ARG A 12 10.948 -17.281 -7.199 1.00 24.20 C ATOM 151 C ARG A 12 10.359 -18.685 -7.293 1.00 34.43 C ATOM 152 O ARG A 12 9.996 -19.147 -8.375 1.00 52.12 O ATOM 153 CB ARG A 12 12.472 -17.348 -7.314 1.00 43.14 C ATOM 154 CG ARG A 12 13.121 -18.263 -6.289 1.00 64.11 C ATOM 155 CD ARG A 12 14.625 -18.355 -6.497 1.00 71.11 C ATOM 156 NE ARG A 12 14.969 -19.189 -7.646 1.00 34.34 N ATOM 157 CZ ARG A 12 16.148 -19.151 -8.255 1.00 41.53 C ATOM 158 NH1 ARG A 12 17.092 -18.323 -7.828 1.00 60.22 N ATOM 159 NH2 ARG A 12 16.385 -19.941 -9.294 1.00 44.14 N ATOM 0 H ARG A 12 11.343 -16.418 -5.329 1.00 61.35 H new ATOM 0 HA ARG A 12 10.553 -16.684 -8.021 1.00 24.20 H new ATOM 0 HB2 ARG A 12 12.738 -17.691 -8.314 1.00 43.14 H new ATOM 0 HB3 ARG A 12 12.881 -16.344 -7.202 1.00 43.14 H new ATOM 0 HG2 ARG A 12 12.913 -17.892 -5.285 1.00 64.11 H new ATOM 0 HG3 ARG A 12 12.682 -19.258 -6.358 1.00 64.11 H new ATOM 0 HD2 ARG A 12 15.033 -17.354 -6.640 1.00 71.11 H new ATOM 0 HD3 ARG A 12 15.091 -18.764 -5.600 1.00 71.11 H new ATOM 0 HE ARG A 12 14.264 -19.836 -8.000 1.00 34.34 H new ATOM 0 HH11 ARG A 12 16.913 -17.714 -7.030 1.00 60.22 H new ATOM 0 HH12 ARG A 12 17.997 -18.296 -8.298 1.00 60.22 H new ATOM 0 HH21 ARG A 12 15.661 -20.578 -9.626 1.00 44.14 H new ATOM 0 HH22 ARG A 12 17.291 -19.911 -9.761 1.00 44.14 H new ATOM 173 N HIS A 13 10.266 -19.360 -6.151 1.00 62.32 N ATOM 174 CA HIS A 13 9.720 -20.712 -6.104 1.00 64.14 C ATOM 175 C HIS A 13 8.281 -20.735 -6.610 1.00 42.23 C ATOM 176 O HIS A 13 7.897 -21.616 -7.379 1.00 2.30 O ATOM 177 CB HIS A 13 9.781 -21.260 -4.678 1.00 74.02 C ATOM 178 CG HIS A 13 9.820 -22.756 -4.612 1.00 51.23 C ATOM 179 ND1 HIS A 13 8.925 -23.500 -3.874 1.00 34.41 N ATOM 180 CD2 HIS A 13 10.653 -23.646 -5.200 1.00 20.21 C ATOM 181 CE1 HIS A 13 9.206 -24.784 -4.009 1.00 3.04 C ATOM 182 NE2 HIS A 13 10.251 -24.900 -4.809 1.00 12.43 N ATOM 0 H HIS A 13 10.562 -18.993 -5.246 1.00 62.32 H new ATOM 0 HA HIS A 13 10.325 -21.344 -6.754 1.00 64.14 H new ATOM 0 HB2 HIS A 13 10.665 -20.860 -4.181 1.00 74.02 H new ATOM 0 HB3 HIS A 13 8.914 -20.903 -4.123 1.00 74.02 H new ATOM 0 HD2 HIS A 13 11.480 -23.414 -5.855 1.00 20.21 H new ATOM 0 HE1 HIS A 13 8.672 -25.600 -3.544 1.00 3.04 H new ATOM 0 HE2 HIS A 13 10.688 -25.778 -5.090 1.00 12.43 H new ATOM 190 N ALA A 14 7.490 -19.761 -6.173 1.00 11.31 N ATOM 191 CA ALA A 14 6.094 -19.668 -6.582 1.00 61.54 C ATOM 192 C ALA A 14 5.939 -19.958 -8.071 1.00 75.14 C ATOM 193 O ALA A 14 5.510 -21.044 -8.462 1.00 71.30 O ATOM 194 CB ALA A 14 5.536 -18.293 -6.249 1.00 41.33 C ATOM 0 H ALA A 14 7.792 -19.025 -5.535 1.00 11.31 H new ATOM 0 HA ALA A 14 5.529 -20.419 -6.031 1.00 61.54 H new ATOM 0 HB1 ALA A 14 4.493 -18.239 -6.560 1.00 41.33 H new ATOM 0 HB2 ALA A 14 5.603 -18.123 -5.174 1.00 41.33 H new ATOM 0 HB3 ALA A 14 6.111 -17.530 -6.773 1.00 41.33 H new ATOM 200 N LYS A 15 6.289 -18.980 -8.899 1.00 54.35 N ATOM 201 CA LYS A 15 6.189 -19.129 -10.346 1.00 52.14 C ATOM 202 C LYS A 15 6.687 -20.501 -10.788 1.00 31.54 C ATOM 203 O LYS A 15 6.053 -21.169 -11.605 1.00 44.34 O ATOM 204 CB LYS A 15 6.993 -18.033 -11.049 1.00 53.35 C ATOM 205 CG LYS A 15 6.148 -17.130 -11.932 1.00 61.44 C ATOM 206 CD LYS A 15 5.730 -15.866 -11.200 1.00 30.50 C ATOM 207 CE LYS A 15 6.683 -14.716 -11.486 1.00 13.34 C ATOM 208 NZ LYS A 15 5.961 -13.503 -11.962 1.00 20.32 N ATOM 0 H LYS A 15 6.645 -18.075 -8.592 1.00 54.35 H new ATOM 0 HA LYS A 15 5.139 -19.036 -10.623 1.00 52.14 H new ATOM 0 HB2 LYS A 15 7.496 -17.425 -10.298 1.00 53.35 H new ATOM 0 HB3 LYS A 15 7.770 -18.497 -11.656 1.00 53.35 H new ATOM 0 HG2 LYS A 15 6.711 -16.864 -12.826 1.00 61.44 H new ATOM 0 HG3 LYS A 15 5.261 -17.670 -12.263 1.00 61.44 H new ATOM 0 HD2 LYS A 15 4.720 -15.587 -11.501 1.00 30.50 H new ATOM 0 HD3 LYS A 15 5.701 -16.058 -10.127 1.00 30.50 H new ATOM 0 HE2 LYS A 15 7.242 -14.474 -10.582 1.00 13.34 H new ATOM 0 HE3 LYS A 15 7.410 -15.025 -12.238 1.00 13.34 H new ATOM 0 HZ1 LYS A 15 6.648 -12.753 -12.178 1.00 20.32 H new ATOM 0 HZ2 LYS A 15 5.420 -13.735 -12.819 1.00 20.32 H new ATOM 0 HZ3 LYS A 15 5.310 -13.173 -11.221 1.00 20.32 H new ATOM 222 N SER A 16 7.824 -20.917 -10.240 1.00 22.52 N ATOM 223 CA SER A 16 8.408 -22.210 -10.579 1.00 2.11 C ATOM 224 C SER A 16 7.329 -23.283 -10.685 1.00 14.24 C ATOM 225 O SER A 16 7.369 -24.135 -11.572 1.00 31.20 O ATOM 226 CB SER A 16 9.445 -22.616 -9.530 1.00 44.31 C ATOM 227 OG SER A 16 10.447 -23.442 -10.097 1.00 22.43 O ATOM 0 H SER A 16 8.359 -20.378 -9.559 1.00 22.52 H new ATOM 0 HA SER A 16 8.899 -22.116 -11.548 1.00 2.11 H new ATOM 0 HB2 SER A 16 9.903 -21.724 -9.103 1.00 44.31 H new ATOM 0 HB3 SER A 16 8.953 -23.144 -8.713 1.00 44.31 H new ATOM 0 HG SER A 16 11.099 -23.686 -9.407 1.00 22.43 H new ATOM 233 N VAL A 17 6.363 -23.234 -9.772 1.00 23.10 N ATOM 234 CA VAL A 17 5.271 -24.200 -9.762 1.00 24.33 C ATOM 235 C VAL A 17 3.918 -23.500 -9.783 1.00 14.32 C ATOM 236 O VAL A 17 2.912 -24.056 -9.342 1.00 43.45 O ATOM 237 CB VAL A 17 5.344 -25.116 -8.526 1.00 20.25 C ATOM 238 CG1 VAL A 17 6.662 -25.874 -8.499 1.00 65.21 C ATOM 239 CG2 VAL A 17 5.160 -24.306 -7.251 1.00 73.12 C ATOM 0 H VAL A 17 6.315 -22.536 -9.030 1.00 23.10 H new ATOM 0 HA VAL A 17 5.377 -24.807 -10.661 1.00 24.33 H new ATOM 0 HB VAL A 17 4.535 -25.844 -8.588 1.00 20.25 H new ATOM 0 HG11 VAL A 17 6.695 -26.516 -7.619 1.00 65.21 H new ATOM 0 HG12 VAL A 17 6.748 -26.486 -9.397 1.00 65.21 H new ATOM 0 HG13 VAL A 17 7.489 -25.165 -8.462 1.00 65.21 H new ATOM 0 HG21 VAL A 17 5.214 -24.969 -6.388 1.00 73.12 H new ATOM 0 HG22 VAL A 17 5.946 -23.554 -7.181 1.00 73.12 H new ATOM 0 HG23 VAL A 17 4.188 -23.814 -7.270 1.00 73.12 H new ATOM 249 N GLY A 18 3.899 -22.274 -10.299 1.00 22.32 N ATOM 250 CA GLY A 18 2.663 -21.517 -10.368 1.00 61.23 C ATOM 251 C GLY A 18 1.893 -21.544 -9.063 1.00 54.02 C ATOM 252 O GLY A 18 0.736 -21.961 -9.026 1.00 53.33 O ATOM 0 H GLY A 18 4.718 -21.792 -10.670 1.00 22.32 H new ATOM 0 HA2 GLY A 18 2.888 -20.484 -10.632 1.00 61.23 H new ATOM 0 HA3 GLY A 18 2.037 -21.921 -11.164 1.00 61.23 H new ATOM 256 N ASN A 19 2.536 -21.100 -7.989 1.00 2.44 N ATOM 257 CA ASN A 19 1.904 -21.077 -6.674 1.00 43.54 C ATOM 258 C ASN A 19 1.196 -19.747 -6.435 1.00 10.34 C ATOM 259 O ASN A 19 0.798 -19.436 -5.311 1.00 71.34 O ATOM 260 CB ASN A 19 2.946 -21.317 -5.580 1.00 45.41 C ATOM 261 CG ASN A 19 2.584 -22.484 -4.682 1.00 52.34 C ATOM 262 OD1 ASN A 19 1.418 -22.678 -4.339 1.00 73.43 O ATOM 263 ND2 ASN A 19 3.585 -23.267 -4.297 1.00 53.02 N ATOM 0 H ASN A 19 3.494 -20.751 -8.002 1.00 2.44 H new ATOM 0 HA ASN A 19 1.162 -21.875 -6.640 1.00 43.54 H new ATOM 0 HB2 ASN A 19 3.916 -21.504 -6.041 1.00 45.41 H new ATOM 0 HB3 ASN A 19 3.049 -20.416 -4.976 1.00 45.41 H new ATOM 0 HD21 ASN A 19 3.403 -24.068 -3.692 1.00 53.02 H new ATOM 0 HD22 ASN A 19 4.536 -23.068 -4.606 1.00 53.02 H new ATOM 270 N CYS A 20 1.041 -18.965 -7.498 1.00 3.11 N ATOM 271 CA CYS A 20 0.381 -17.668 -7.405 1.00 21.51 C ATOM 272 C CYS A 20 -0.988 -17.801 -6.743 1.00 64.33 C ATOM 273 O CYS A 20 -1.470 -16.870 -6.099 1.00 31.10 O ATOM 274 CB CYS A 20 0.230 -17.049 -8.796 1.00 15.04 C ATOM 275 SG CYS A 20 -0.285 -15.301 -8.779 1.00 63.41 S ATOM 0 H CYS A 20 1.364 -19.207 -8.435 1.00 3.11 H new ATOM 0 HA CYS A 20 1.000 -17.015 -6.790 1.00 21.51 H new ATOM 0 HB2 CYS A 20 1.180 -17.132 -9.324 1.00 15.04 H new ATOM 0 HB3 CYS A 20 -0.501 -17.627 -9.362 1.00 15.04 H new ATOM 280 N SER A 21 -1.608 -18.966 -6.907 1.00 44.44 N ATOM 281 CA SER A 21 -2.922 -19.220 -6.330 1.00 10.24 C ATOM 282 C SER A 21 -2.896 -19.031 -4.816 1.00 23.12 C ATOM 283 O SER A 21 -3.884 -18.611 -4.214 1.00 72.42 O ATOM 284 CB SER A 21 -3.387 -20.637 -6.670 1.00 42.03 C ATOM 285 OG SER A 21 -3.467 -20.824 -8.073 1.00 22.24 O ATOM 0 H SER A 21 -1.221 -19.748 -7.435 1.00 44.44 H new ATOM 0 HA SER A 21 -3.623 -18.503 -6.757 1.00 10.24 H new ATOM 0 HB2 SER A 21 -2.695 -21.363 -6.242 1.00 42.03 H new ATOM 0 HB3 SER A 21 -4.362 -20.821 -6.219 1.00 42.03 H new ATOM 0 HG SER A 21 -3.765 -21.738 -8.265 1.00 22.24 H new ATOM 291 N SER A 22 -1.757 -19.345 -4.206 1.00 43.35 N ATOM 292 CA SER A 22 -1.601 -19.214 -2.763 1.00 12.15 C ATOM 293 C SER A 22 -1.795 -17.766 -2.324 1.00 53.51 C ATOM 294 O SER A 22 -2.230 -16.922 -3.108 1.00 31.33 O ATOM 295 CB SER A 22 -0.220 -19.709 -2.330 1.00 45.32 C ATOM 296 OG SER A 22 0.080 -20.963 -2.918 1.00 11.11 O ATOM 0 H SER A 22 -0.929 -19.692 -4.690 1.00 43.35 H new ATOM 0 HA SER A 22 -2.365 -19.826 -2.284 1.00 12.15 H new ATOM 0 HB2 SER A 22 0.537 -18.979 -2.616 1.00 45.32 H new ATOM 0 HB3 SER A 22 -0.185 -19.795 -1.244 1.00 45.32 H new ATOM 0 HG SER A 22 0.649 -20.828 -3.704 1.00 11.11 H new ATOM 302 N GLU A 23 -1.469 -17.486 -1.066 1.00 55.20 N ATOM 303 CA GLU A 23 -1.609 -16.140 -0.523 1.00 2.22 C ATOM 304 C GLU A 23 -0.281 -15.639 0.038 1.00 63.21 C ATOM 305 O GLU A 23 0.024 -14.448 -0.026 1.00 63.14 O ATOM 306 CB GLU A 23 -2.678 -16.116 0.571 1.00 13.42 C ATOM 307 CG GLU A 23 -3.447 -14.807 0.642 1.00 75.14 C ATOM 308 CD GLU A 23 -4.396 -14.751 1.823 1.00 13.01 C ATOM 309 OE1 GLU A 23 -4.141 -15.452 2.824 1.00 62.41 O ATOM 310 OE2 GLU A 23 -5.395 -14.005 1.746 1.00 1.42 O ATOM 0 H GLU A 23 -1.107 -18.173 -0.404 1.00 55.20 H new ATOM 0 HA GLU A 23 -1.914 -15.479 -1.334 1.00 2.22 H new ATOM 0 HB2 GLU A 23 -3.380 -16.931 0.399 1.00 13.42 H new ATOM 0 HB3 GLU A 23 -2.204 -16.302 1.535 1.00 13.42 H new ATOM 0 HG2 GLU A 23 -2.742 -13.979 0.708 1.00 75.14 H new ATOM 0 HG3 GLU A 23 -4.012 -14.672 -0.280 1.00 75.14 H new ATOM 317 N LYS A 24 0.506 -16.558 0.589 1.00 52.43 N ATOM 318 CA LYS A 24 1.802 -16.212 1.161 1.00 72.12 C ATOM 319 C LYS A 24 2.609 -15.348 0.197 1.00 12.35 C ATOM 320 O LYS A 24 3.341 -14.451 0.617 1.00 14.12 O ATOM 321 CB LYS A 24 2.586 -17.481 1.503 1.00 33.11 C ATOM 322 CG LYS A 24 3.849 -17.218 2.304 1.00 10.04 C ATOM 323 CD LYS A 24 4.461 -18.509 2.820 1.00 24.50 C ATOM 324 CE LYS A 24 5.021 -18.339 4.224 1.00 35.53 C ATOM 325 NZ LYS A 24 5.924 -19.462 4.601 1.00 12.23 N ATOM 0 H LYS A 24 0.269 -17.548 0.651 1.00 52.43 H new ATOM 0 HA LYS A 24 1.628 -15.642 2.074 1.00 72.12 H new ATOM 0 HB2 LYS A 24 1.942 -18.155 2.067 1.00 33.11 H new ATOM 0 HB3 LYS A 24 2.852 -17.994 0.579 1.00 33.11 H new ATOM 0 HG2 LYS A 24 4.574 -16.694 1.681 1.00 10.04 H new ATOM 0 HG3 LYS A 24 3.618 -16.562 3.144 1.00 10.04 H new ATOM 0 HD2 LYS A 24 3.706 -19.296 2.821 1.00 24.50 H new ATOM 0 HD3 LYS A 24 5.256 -18.831 2.147 1.00 24.50 H new ATOM 0 HE2 LYS A 24 5.567 -17.398 4.286 1.00 35.53 H new ATOM 0 HE3 LYS A 24 4.199 -18.278 4.938 1.00 35.53 H new ATOM 0 HZ1 LYS A 24 6.285 -19.309 5.564 1.00 12.23 H new ATOM 0 HZ2 LYS A 24 5.397 -20.358 4.567 1.00 12.23 H new ATOM 0 HZ3 LYS A 24 6.722 -19.504 3.935 1.00 12.23 H new ATOM 339 N TYR A 25 2.469 -15.622 -1.095 1.00 5.03 N ATOM 340 CA TYR A 25 3.186 -14.870 -2.117 1.00 45.34 C ATOM 341 C TYR A 25 2.214 -14.153 -3.049 1.00 13.11 C ATOM 342 O TYR A 25 2.396 -14.139 -4.266 1.00 65.54 O ATOM 343 CB TYR A 25 4.091 -15.801 -2.926 1.00 21.54 C ATOM 344 CG TYR A 25 4.046 -17.240 -2.463 1.00 24.22 C ATOM 345 CD1 TYR A 25 4.928 -17.707 -1.496 1.00 33.43 C ATOM 346 CD2 TYR A 25 3.122 -18.132 -2.992 1.00 72.22 C ATOM 347 CE1 TYR A 25 4.891 -19.021 -1.071 1.00 32.34 C ATOM 348 CE2 TYR A 25 3.077 -19.448 -2.572 1.00 53.50 C ATOM 349 CZ TYR A 25 3.963 -19.887 -1.612 1.00 25.35 C ATOM 350 OH TYR A 25 3.923 -21.197 -1.190 1.00 14.53 O ATOM 0 H TYR A 25 1.866 -16.359 -1.459 1.00 5.03 H new ATOM 0 HA TYR A 25 3.800 -14.122 -1.616 1.00 45.34 H new ATOM 0 HB2 TYR A 25 3.800 -15.756 -3.975 1.00 21.54 H new ATOM 0 HB3 TYR A 25 5.118 -15.440 -2.865 1.00 21.54 H new ATOM 0 HD1 TYR A 25 5.655 -17.031 -1.070 1.00 33.43 H new ATOM 0 HD2 TYR A 25 2.427 -17.791 -3.745 1.00 72.22 H new ATOM 0 HE1 TYR A 25 5.585 -19.368 -0.320 1.00 32.34 H new ATOM 0 HE2 TYR A 25 2.352 -20.128 -2.994 1.00 53.50 H new ATOM 0 HH TYR A 25 3.212 -21.673 -1.668 1.00 14.53 H new ATOM 360 N LYS A 26 1.179 -13.557 -2.467 1.00 55.22 N ATOM 361 CA LYS A 26 0.176 -12.835 -3.242 1.00 70.31 C ATOM 362 C LYS A 26 -0.150 -11.493 -2.594 1.00 73.43 C ATOM 363 O LYS A 26 -0.428 -10.512 -3.284 1.00 34.12 O ATOM 364 CB LYS A 26 -1.098 -13.674 -3.373 1.00 3.51 C ATOM 365 CG LYS A 26 -2.097 -13.110 -4.368 1.00 13.21 C ATOM 366 CD LYS A 26 -3.141 -14.144 -4.756 1.00 42.35 C ATOM 367 CE LYS A 26 -4.146 -13.576 -5.747 1.00 64.34 C ATOM 368 NZ LYS A 26 -3.535 -13.347 -7.086 1.00 74.54 N ATOM 0 H LYS A 26 1.012 -13.560 -1.461 1.00 55.22 H new ATOM 0 HA LYS A 26 0.585 -12.649 -4.235 1.00 70.31 H new ATOM 0 HB2 LYS A 26 -0.827 -14.685 -3.676 1.00 3.51 H new ATOM 0 HB3 LYS A 26 -1.575 -13.751 -2.396 1.00 3.51 H new ATOM 0 HG2 LYS A 26 -2.589 -12.239 -3.937 1.00 13.21 H new ATOM 0 HG3 LYS A 26 -1.571 -12.770 -5.260 1.00 13.21 H new ATOM 0 HD2 LYS A 26 -2.649 -15.013 -5.193 1.00 42.35 H new ATOM 0 HD3 LYS A 26 -3.663 -14.488 -3.863 1.00 42.35 H new ATOM 0 HE2 LYS A 26 -4.988 -14.262 -5.844 1.00 64.34 H new ATOM 0 HE3 LYS A 26 -4.543 -12.636 -5.363 1.00 64.34 H new ATOM 0 HZ1 LYS A 26 -3.878 -12.445 -7.474 1.00 74.54 H new ATOM 0 HZ2 LYS A 26 -2.500 -13.313 -6.994 1.00 74.54 H new ATOM 0 HZ3 LYS A 26 -3.801 -14.122 -7.726 1.00 74.54 H new ATOM 382 N ARG A 27 -0.113 -11.458 -1.266 1.00 41.24 N ATOM 383 CA ARG A 27 -0.404 -10.236 -0.526 1.00 53.03 C ATOM 384 C ARG A 27 0.864 -9.415 -0.311 1.00 31.44 C ATOM 385 O ARG A 27 0.838 -8.187 -0.372 1.00 11.01 O ATOM 386 CB ARG A 27 -1.043 -10.572 0.823 1.00 50.53 C ATOM 387 CG ARG A 27 -0.241 -11.566 1.646 1.00 5.40 C ATOM 388 CD ARG A 27 -0.850 -11.768 3.024 1.00 10.35 C ATOM 389 NE ARG A 27 -1.132 -10.499 3.690 1.00 44.51 N ATOM 390 CZ ARG A 27 -0.216 -9.792 4.343 1.00 22.34 C ATOM 391 NH1 ARG A 27 1.034 -10.229 4.418 1.00 32.14 N ATOM 392 NH2 ARG A 27 -0.549 -8.646 4.923 1.00 32.32 N ATOM 0 H ARG A 27 0.116 -12.261 -0.681 1.00 41.24 H new ATOM 0 HA ARG A 27 -1.104 -9.643 -1.114 1.00 53.03 H new ATOM 0 HB2 ARG A 27 -1.165 -9.653 1.397 1.00 50.53 H new ATOM 0 HB3 ARG A 27 -2.041 -10.976 0.652 1.00 50.53 H new ATOM 0 HG2 ARG A 27 -0.197 -12.521 1.123 1.00 5.40 H new ATOM 0 HG3 ARG A 27 0.785 -11.211 1.749 1.00 5.40 H new ATOM 0 HD2 ARG A 27 -1.772 -12.342 2.932 1.00 10.35 H new ATOM 0 HD3 ARG A 27 -0.169 -12.356 3.639 1.00 10.35 H new ATOM 0 HE ARG A 27 -2.084 -10.136 3.652 1.00 44.51 H new ATOM 0 HH11 ARG A 27 1.294 -11.110 3.974 1.00 32.14 H new ATOM 0 HH12 ARG A 27 1.735 -9.684 4.920 1.00 32.14 H new ATOM 0 HH21 ARG A 27 -1.509 -8.307 4.868 1.00 32.32 H new ATOM 0 HH22 ARG A 27 0.155 -8.104 5.424 1.00 32.32 H new ATOM 406 N ASN A 28 1.972 -10.104 -0.057 1.00 42.15 N ATOM 407 CA ASN A 28 3.250 -9.439 0.168 1.00 3.15 C ATOM 408 C ASN A 28 4.109 -9.469 -1.092 1.00 4.30 C ATOM 409 O ASN A 28 4.883 -8.546 -1.352 1.00 33.24 O ATOM 410 CB ASN A 28 3.998 -10.106 1.325 1.00 43.52 C ATOM 411 CG ASN A 28 3.933 -11.619 1.259 1.00 22.24 C ATOM 412 OD1 ASN A 28 4.613 -12.246 0.447 1.00 71.32 O ATOM 413 ND2 ASN A 28 3.112 -12.214 2.117 1.00 1.53 N ATOM 0 H ASN A 28 2.010 -11.122 -0.002 1.00 42.15 H new ATOM 0 HA ASN A 28 3.050 -8.399 0.424 1.00 3.15 H new ATOM 0 HB2 ASN A 28 5.041 -9.789 1.311 1.00 43.52 H new ATOM 0 HB3 ASN A 28 3.575 -9.768 2.271 1.00 43.52 H new ATOM 0 HD21 ASN A 28 3.027 -13.230 2.120 1.00 1.53 H new ATOM 0 HD22 ASN A 28 2.567 -11.655 2.773 1.00 1.53 H new ATOM 420 N CYS A 29 3.968 -10.535 -1.873 1.00 11.43 N ATOM 421 CA CYS A 29 4.730 -10.686 -3.106 1.00 72.14 C ATOM 422 C CYS A 29 3.839 -10.467 -4.326 1.00 62.20 C ATOM 423 O CYS A 29 3.953 -11.176 -5.326 1.00 11.14 O ATOM 424 CB CYS A 29 5.367 -12.075 -3.169 1.00 63.54 C ATOM 425 SG CYS A 29 7.095 -12.075 -3.747 1.00 72.45 S ATOM 0 H CYS A 29 3.332 -11.307 -1.673 1.00 11.43 H new ATOM 0 HA CYS A 29 5.517 -9.932 -3.112 1.00 72.14 H new ATOM 0 HB2 CYS A 29 5.327 -12.527 -2.178 1.00 63.54 H new ATOM 0 HB3 CYS A 29 4.774 -12.705 -3.831 1.00 63.54 H new ATOM 430 N ALA A 30 2.953 -9.481 -4.235 1.00 43.44 N ATOM 431 CA ALA A 30 2.045 -9.166 -5.331 1.00 61.54 C ATOM 432 C ALA A 30 2.810 -8.939 -6.631 1.00 5.05 C ATOM 433 O ALA A 30 2.321 -9.259 -7.714 1.00 40.12 O ATOM 434 CB ALA A 30 1.208 -7.943 -4.989 1.00 33.23 C ATOM 0 H ALA A 30 2.845 -8.886 -3.413 1.00 43.44 H new ATOM 0 HA ALA A 30 1.381 -10.018 -5.475 1.00 61.54 H new ATOM 0 HB1 ALA A 30 0.535 -7.720 -5.817 1.00 33.23 H new ATOM 0 HB2 ALA A 30 0.624 -8.141 -4.090 1.00 33.23 H new ATOM 0 HB3 ALA A 30 1.864 -7.090 -4.815 1.00 33.23 H new ATOM 440 N ILE A 31 4.012 -8.384 -6.514 1.00 63.44 N ATOM 441 CA ILE A 31 4.845 -8.115 -7.680 1.00 54.23 C ATOM 442 C ILE A 31 5.259 -9.410 -8.371 1.00 55.54 C ATOM 443 O ILE A 31 5.481 -9.437 -9.582 1.00 72.04 O ATOM 444 CB ILE A 31 6.109 -7.323 -7.298 1.00 61.03 C ATOM 445 CG1 ILE A 31 5.727 -6.001 -6.629 1.00 31.55 C ATOM 446 CG2 ILE A 31 6.968 -7.071 -8.529 1.00 12.34 C ATOM 447 CD1 ILE A 31 4.790 -5.152 -7.458 1.00 74.44 C ATOM 0 H ILE A 31 4.430 -8.112 -5.624 1.00 63.44 H new ATOM 0 HA ILE A 31 4.245 -7.517 -8.365 1.00 54.23 H new ATOM 0 HB ILE A 31 6.689 -7.913 -6.588 1.00 61.03 H new ATOM 0 HG12 ILE A 31 5.258 -6.212 -5.668 1.00 31.55 H new ATOM 0 HG13 ILE A 31 6.634 -5.432 -6.424 1.00 31.55 H new ATOM 0 HG21 ILE A 31 7.858 -6.510 -8.243 1.00 12.34 H new ATOM 0 HG22 ILE A 31 7.265 -8.024 -8.967 1.00 12.34 H new ATOM 0 HG23 ILE A 31 6.397 -6.498 -9.260 1.00 12.34 H new ATOM 0 HD11 ILE A 31 4.563 -4.231 -6.921 1.00 74.44 H new ATOM 0 HD12 ILE A 31 5.264 -4.910 -8.409 1.00 74.44 H new ATOM 0 HD13 ILE A 31 3.867 -5.702 -7.642 1.00 74.44 H new ATOM 459 N THR A 32 5.359 -10.483 -7.594 1.00 31.31 N ATOM 460 CA THR A 32 5.745 -11.782 -8.130 1.00 62.14 C ATOM 461 C THR A 32 4.526 -12.570 -8.594 1.00 34.42 C ATOM 462 O THR A 32 4.612 -13.382 -9.515 1.00 72.45 O ATOM 463 CB THR A 32 6.514 -12.615 -7.087 1.00 45.54 C ATOM 464 OG1 THR A 32 7.748 -11.966 -6.756 1.00 35.31 O ATOM 465 CG2 THR A 32 6.797 -14.014 -7.613 1.00 54.11 C ATOM 0 H THR A 32 5.178 -10.478 -6.590 1.00 31.31 H new ATOM 0 HA THR A 32 6.396 -11.590 -8.983 1.00 62.14 H new ATOM 0 HB THR A 32 5.896 -12.698 -6.193 1.00 45.54 H new ATOM 0 HG1 THR A 32 7.749 -11.731 -5.805 1.00 35.31 H new ATOM 0 HG21 THR A 32 7.341 -14.583 -6.859 1.00 54.11 H new ATOM 0 HG22 THR A 32 5.856 -14.516 -7.837 1.00 54.11 H new ATOM 0 HG23 THR A 32 7.398 -13.947 -8.520 1.00 54.11 H new ATOM 473 N CYS A 33 3.389 -12.326 -7.950 1.00 2.12 N ATOM 474 CA CYS A 33 2.151 -13.013 -8.296 1.00 14.43 C ATOM 475 C CYS A 33 1.489 -12.363 -9.508 1.00 32.23 C ATOM 476 O CYS A 33 1.391 -12.969 -10.574 1.00 20.11 O ATOM 477 CB CYS A 33 1.187 -13.001 -7.107 1.00 42.43 C ATOM 478 SG CYS A 33 -0.049 -14.339 -7.138 1.00 43.54 S ATOM 0 H CYS A 33 3.300 -11.657 -7.185 1.00 2.12 H new ATOM 0 HA CYS A 33 2.395 -14.045 -8.547 1.00 14.43 H new ATOM 0 HB2 CYS A 33 1.763 -13.075 -6.185 1.00 42.43 H new ATOM 0 HB3 CYS A 33 0.669 -12.042 -7.083 1.00 42.43 H new ATOM 483 N GLY A 34 1.036 -11.125 -9.335 1.00 53.02 N ATOM 484 CA GLY A 34 0.389 -10.413 -10.422 1.00 62.53 C ATOM 485 C GLY A 34 -0.979 -9.887 -10.038 1.00 11.43 C ATOM 486 O GLY A 34 -1.881 -9.816 -10.872 1.00 12.24 O ATOM 0 H GLY A 34 1.105 -10.602 -8.462 1.00 53.02 H new ATOM 0 HA2 GLY A 34 1.020 -9.581 -10.734 1.00 62.53 H new ATOM 0 HA3 GLY A 34 0.291 -11.078 -11.280 1.00 62.53 H new ATOM 490 N ALA A 35 -1.135 -9.517 -8.770 1.00 65.45 N ATOM 491 CA ALA A 35 -2.402 -8.994 -8.277 1.00 74.33 C ATOM 492 C ALA A 35 -2.364 -7.474 -8.170 1.00 14.41 C ATOM 493 O ALA A 35 -2.975 -6.769 -8.974 1.00 13.33 O ATOM 494 CB ALA A 35 -2.739 -9.612 -6.928 1.00 75.23 C ATOM 0 H ALA A 35 -0.399 -9.570 -8.066 1.00 65.45 H new ATOM 0 HA ALA A 35 -3.180 -9.262 -8.992 1.00 74.33 H new ATOM 0 HB1 ALA A 35 -3.688 -9.212 -6.572 1.00 75.23 H new ATOM 0 HB2 ALA A 35 -2.818 -10.694 -7.033 1.00 75.23 H new ATOM 0 HB3 ALA A 35 -1.953 -9.373 -6.212 1.00 75.23 H new ATOM 500 N CYS A 36 -1.644 -6.973 -7.172 1.00 23.52 N ATOM 501 CA CYS A 36 -1.527 -5.536 -6.958 1.00 25.10 C ATOM 502 C CYS A 36 -1.056 -4.834 -8.228 1.00 51.34 C ATOM 503 O CYS A 36 0.076 -5.027 -8.673 1.00 14.41 O ATOM 504 CB CYS A 36 -0.554 -5.247 -5.813 1.00 31.44 C ATOM 505 SG CYS A 36 -0.723 -3.581 -5.096 1.00 34.33 S ATOM 0 H CYS A 36 -1.132 -7.542 -6.498 1.00 23.52 H new ATOM 0 HA CYS A 36 -2.513 -5.152 -6.695 1.00 25.10 H new ATOM 0 HB2 CYS A 36 -0.705 -5.986 -5.027 1.00 31.44 H new ATOM 0 HB3 CYS A 36 0.466 -5.373 -6.177 1.00 31.44 H new TER 510 CYS A 36