USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 338 hydrogens (2 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 34 THR OG1 : rot 150:sc= 0 USER MOD Set 1.2: A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 1 TYR OH : rot 110:sc= 0.071 USER MOD Set 2.2: A 28 HIS : no HD1:sc= -0.103 X(o=-0.16,f=-0.064) USER MOD Set 2.3: A 31 TYR OH : rot 150:sc= -0.133 USER MOD Set 3.1: A 3 GLN : amide:sc= 0.814 X(o=1.8,f=1.4) USER MOD Set 3.2: A 48 SER OG : rot -152:sc= 0.949 USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0868 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.733 X(o=-0.73,f=-0.45) USER MOD Single : A 7 ASN : amide:sc=-0.00585 X(o=-0.0058,f=-0.028) USER MOD Single : A 9 GLN : amide:sc= -0.0211 X(o=-0.021,f=-0.021) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -47:sc= 0.648 USER MOD Single : A 22 THR OG1 : rot 133:sc= 0.975 USER MOD Single : A 24 GLN : amide:sc= -0.522 X(o=-0.52,f=-0.045) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.52 K(o=-1.5,f=-2.1) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.162 X(o=-0.16,f=-0.13) USER MOD Single : A 45 SER OG : rot -17:sc= 0.202! USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN :FLIP amide:sc= -0.0825 F(o=-1.5,f=-0.083) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -8.301 10.653 -2.552 1.00 44.43 N1+ ATOM 2 CA TYR A 1 -8.447 9.245 -2.201 1.00 12.15 C ATOM 3 C TYR A 1 -7.591 8.895 -0.988 1.00 34.34 C ATOM 4 O TYR A 1 -6.364 8.982 -1.033 1.00 2.20 O ATOM 5 CB TYR A 1 -8.061 8.359 -3.385 1.00 25.21 C ATOM 6 CG TYR A 1 -7.989 6.888 -3.042 1.00 40.22 C ATOM 7 CD1 TYR A 1 -9.145 6.145 -2.837 1.00 42.11 C ATOM 8 CD2 TYR A 1 -6.765 6.241 -2.925 1.00 35.22 C ATOM 9 CE1 TYR A 1 -9.084 4.802 -2.523 1.00 73.41 C ATOM 10 CE2 TYR A 1 -6.695 4.897 -2.613 1.00 64.45 C ATOM 11 CZ TYR A 1 -7.857 4.182 -2.413 1.00 30.54 C ATOM 12 OH TYR A 1 -7.792 2.843 -2.101 1.00 64.53 O ATOM 0 H1 TYR A 1 -8.893 10.868 -3.380 1.00 44.43 H new ATOM 0 H2 TYR A 1 -8.601 11.244 -1.750 1.00 44.43 H new ATOM 0 H3 TYR A 1 -7.306 10.853 -2.777 1.00 44.43 H new ATOM 0 HA TYR A 1 -9.492 9.066 -1.949 1.00 12.15 H new ATOM 0 HB2 TYR A 1 -8.786 8.502 -4.186 1.00 25.21 H new ATOM 0 HB3 TYR A 1 -7.093 8.682 -3.769 1.00 25.21 H new ATOM 0 HD1 TYR A 1 -10.108 6.626 -2.925 1.00 42.11 H new ATOM 0 HD2 TYR A 1 -5.853 6.798 -3.081 1.00 35.22 H new ATOM 0 HE1 TYR A 1 -9.992 4.240 -2.364 1.00 73.41 H new ATOM 0 HE2 TYR A 1 -5.735 4.409 -2.526 1.00 64.45 H new ATOM 0 HH TYR A 1 -7.485 2.339 -2.883 1.00 64.53 H new ATOM 21 N ARG A 2 -8.248 8.497 0.097 1.00 22.31 N ATOM 22 CA ARG A 2 -7.548 8.133 1.323 1.00 13.04 C ATOM 23 C ARG A 2 -6.453 7.109 1.041 1.00 12.44 C ATOM 24 O ARG A 2 -6.381 6.550 -0.053 1.00 1.11 O ATOM 25 CB ARG A 2 -8.534 7.572 2.351 1.00 52.44 C ATOM 26 CG ARG A 2 -8.818 6.090 2.175 1.00 32.40 C ATOM 27 CD ARG A 2 -9.407 5.794 0.805 1.00 61.44 C ATOM 28 NE ARG A 2 -10.669 6.496 0.588 1.00 41.30 N ATOM 29 CZ ARG A 2 -11.800 6.187 1.214 1.00 5.42 C ATOM 30 NH1 ARG A 2 -11.824 5.194 2.092 1.00 4.24 N ATOM 31 NH2 ARG A 2 -12.907 6.873 0.963 1.00 20.24 N ATOM 0 H ARG A 2 -9.264 8.419 0.152 1.00 22.31 H new ATOM 0 HA ARG A 2 -7.084 9.033 1.727 1.00 13.04 H new ATOM 0 HB2 ARG A 2 -8.138 7.741 3.352 1.00 52.44 H new ATOM 0 HB3 ARG A 2 -9.471 8.124 2.282 1.00 52.44 H new ATOM 0 HG2 ARG A 2 -7.896 5.524 2.306 1.00 32.40 H new ATOM 0 HG3 ARG A 2 -9.509 5.757 2.949 1.00 32.40 H new ATOM 0 HD2 ARG A 2 -8.694 6.084 0.034 1.00 61.44 H new ATOM 0 HD3 ARG A 2 -9.567 4.721 0.704 1.00 61.44 H new ATOM 0 HE ARG A 2 -10.683 7.266 -0.081 1.00 41.30 H new ATOM 0 HH11 ARG A 2 -10.974 4.666 2.288 1.00 4.24 H new ATOM 0 HH12 ARG A 2 -12.693 4.958 2.572 1.00 4.24 H new ATOM 0 HH21 ARG A 2 -12.891 7.638 0.289 1.00 20.24 H new ATOM 0 HH22 ARG A 2 -13.774 6.635 1.444 1.00 20.24 H new ATOM 42 N GLN A 3 -5.604 6.869 2.036 1.00 55.42 N ATOM 43 CA GLN A 3 -4.512 5.914 1.893 1.00 75.02 C ATOM 44 C GLN A 3 -3.796 5.703 3.223 1.00 23.12 C ATOM 45 O GLN A 3 -4.081 6.385 4.207 1.00 43.52 O ATOM 46 CB GLN A 3 -3.519 6.397 0.835 1.00 64.50 C ATOM 47 CG GLN A 3 -3.182 7.875 0.947 1.00 35.30 C ATOM 48 CD GLN A 3 -2.064 8.291 0.011 1.00 52.20 C ATOM 49 OE1 GLN A 3 -0.979 8.670 0.452 1.00 11.43 O ATOM 50 NE2 GLN A 3 -2.324 8.223 -1.289 1.00 12.42 N ATOM 0 H GLN A 3 -5.652 7.322 2.948 1.00 55.42 H new ATOM 0 HA GLN A 3 -4.935 4.961 1.575 1.00 75.02 H new ATOM 0 HB2 GLN A 3 -2.601 5.816 0.919 1.00 64.50 H new ATOM 0 HB3 GLN A 3 -3.931 6.201 -0.155 1.00 64.50 H new ATOM 0 HG2 GLN A 3 -4.072 8.464 0.728 1.00 35.30 H new ATOM 0 HG3 GLN A 3 -2.894 8.101 1.974 1.00 35.30 H new ATOM 0 HE21 GLN A 3 -3.238 7.903 -1.610 1.00 12.42 H new ATOM 0 HE22 GLN A 3 -1.610 8.491 -1.967 1.00 12.42 H new ATOM 57 N SER A 4 -2.867 4.754 3.245 1.00 64.43 N ATOM 58 CA SER A 4 -2.111 4.451 4.455 1.00 35.44 C ATOM 59 C SER A 4 -0.919 5.390 4.602 1.00 72.41 C ATOM 60 O SER A 4 -0.589 6.140 3.683 1.00 34.25 O ATOM 61 CB SER A 4 -1.631 2.998 4.432 1.00 72.34 C ATOM 62 OG SER A 4 -1.843 2.411 3.159 1.00 40.22 O ATOM 0 H SER A 4 -2.619 4.181 2.438 1.00 64.43 H new ATOM 0 HA SER A 4 -2.771 4.595 5.310 1.00 35.44 H new ATOM 0 HB2 SER A 4 -0.571 2.958 4.683 1.00 72.34 H new ATOM 0 HB3 SER A 4 -2.160 2.425 5.193 1.00 72.34 H new ATOM 0 HG SER A 4 -1.527 1.484 3.170 1.00 40.22 H new ATOM 67 N MET A 5 -0.276 5.343 5.764 1.00 20.30 N ATOM 68 CA MET A 5 0.881 6.189 6.031 1.00 11.13 C ATOM 69 C MET A 5 2.166 5.366 6.045 1.00 54.01 C ATOM 70 O MET A 5 3.263 5.909 5.930 1.00 74.33 O ATOM 71 CB MET A 5 0.712 6.914 7.368 1.00 13.32 C ATOM 72 CG MET A 5 0.631 5.976 8.562 1.00 61.11 C ATOM 73 SD MET A 5 0.803 6.839 10.136 1.00 71.33 S ATOM 74 CE MET A 5 -0.808 6.546 10.860 1.00 34.34 C ATOM 0 H MET A 5 -0.536 4.728 6.535 1.00 20.30 H new ATOM 0 HA MET A 5 0.952 6.927 5.232 1.00 11.13 H new ATOM 0 HB2 MET A 5 1.549 7.598 7.510 1.00 13.32 H new ATOM 0 HB3 MET A 5 -0.193 7.521 7.331 1.00 13.32 H new ATOM 0 HG2 MET A 5 -0.324 5.451 8.542 1.00 61.11 H new ATOM 0 HG3 MET A 5 1.412 5.220 8.479 1.00 61.11 H new ATOM 0 HE1 MET A 5 -0.858 7.020 11.841 1.00 34.34 H new ATOM 0 HE2 MET A 5 -1.579 6.966 10.214 1.00 34.34 H new ATOM 0 HE3 MET A 5 -0.969 5.473 10.967 1.00 34.34 H new ATOM 82 N ASN A 6 2.019 4.052 6.188 1.00 51.04 N ATOM 83 CA ASN A 6 3.168 3.155 6.217 1.00 64.32 C ATOM 84 C ASN A 6 2.747 1.722 5.903 1.00 44.44 C ATOM 85 O ASN A 6 1.573 1.450 5.655 1.00 61.35 O ATOM 86 CB ASN A 6 3.849 3.208 7.586 1.00 11.03 C ATOM 87 CG ASN A 6 4.939 4.261 7.649 1.00 12.31 C ATOM 88 OD1 ASN A 6 4.972 5.083 8.565 1.00 41.53 O ATOM 89 ND2 ASN A 6 5.838 4.240 6.671 1.00 13.32 N ATOM 0 H ASN A 6 1.117 3.586 6.285 1.00 51.04 H new ATOM 0 HA ASN A 6 3.873 3.484 5.454 1.00 64.32 H new ATOM 0 HB2 ASN A 6 3.102 3.416 8.352 1.00 11.03 H new ATOM 0 HB3 ASN A 6 4.277 2.232 7.814 1.00 11.03 H new ATOM 0 HD21 ASN A 6 6.595 4.924 6.659 1.00 13.32 H new ATOM 0 HD22 ASN A 6 5.771 3.540 5.932 1.00 13.32 H new ATOM 95 N ASN A 7 3.714 0.811 5.915 1.00 63.42 N ATOM 96 CA ASN A 7 3.444 -0.594 5.631 1.00 64.11 C ATOM 97 C ASN A 7 4.605 -1.474 6.086 1.00 64.15 C ATOM 98 O ASN A 7 5.769 -1.172 5.819 1.00 74.42 O ATOM 99 CB ASN A 7 3.195 -0.795 4.134 1.00 1.43 C ATOM 100 CG ASN A 7 3.990 0.174 3.280 1.00 30.20 C ATOM 101 OD1 ASN A 7 3.464 1.185 2.815 1.00 13.23 O ATOM 102 ND2 ASN A 7 5.264 -0.133 3.070 1.00 43.12 N ATOM 0 H ASN A 7 4.691 1.020 6.118 1.00 63.42 H new ATOM 0 HA ASN A 7 2.551 -0.885 6.184 1.00 64.11 H new ATOM 0 HB2 ASN A 7 3.457 -1.817 3.859 1.00 1.43 H new ATOM 0 HB3 ASN A 7 2.132 -0.671 3.925 1.00 1.43 H new ATOM 0 HD21 ASN A 7 5.850 0.480 2.503 1.00 43.12 H new ATOM 0 HD22 ASN A 7 5.658 -0.982 3.476 1.00 43.12 H new ATOM 108 N PHE A 8 4.280 -2.563 6.774 1.00 75.04 N ATOM 109 CA PHE A 8 5.294 -3.487 7.267 1.00 22.30 C ATOM 110 C PHE A 8 6.136 -4.036 6.118 1.00 11.31 C ATOM 111 O PHE A 8 5.983 -3.618 4.970 1.00 73.44 O ATOM 112 CB PHE A 8 4.637 -4.641 8.028 1.00 2.45 C ATOM 113 CG PHE A 8 3.477 -5.257 7.299 1.00 4.43 C ATOM 114 CD1 PHE A 8 3.669 -5.911 6.094 1.00 72.42 C ATOM 115 CD2 PHE A 8 2.196 -5.179 7.820 1.00 34.10 C ATOM 116 CE1 PHE A 8 2.603 -6.480 5.421 1.00 42.41 C ATOM 117 CE2 PHE A 8 1.127 -5.745 7.152 1.00 71.15 C ATOM 118 CZ PHE A 8 1.331 -6.395 5.950 1.00 15.02 C ATOM 0 H PHE A 8 3.322 -2.827 7.003 1.00 75.04 H new ATOM 0 HA PHE A 8 5.949 -2.939 7.945 1.00 22.30 H new ATOM 0 HB2 PHE A 8 5.384 -5.411 8.221 1.00 2.45 H new ATOM 0 HB3 PHE A 8 4.295 -4.278 8.997 1.00 2.45 H new ATOM 0 HD1 PHE A 8 4.662 -5.978 5.675 1.00 72.42 H new ATOM 0 HD2 PHE A 8 2.031 -4.670 8.758 1.00 34.10 H new ATOM 0 HE1 PHE A 8 2.766 -6.990 4.483 1.00 42.41 H new ATOM 0 HE2 PHE A 8 0.133 -5.679 7.569 1.00 71.15 H new ATOM 0 HZ PHE A 8 0.496 -6.836 5.425 1.00 15.02 H new ATOM 127 N GLN A 9 7.023 -4.972 6.437 1.00 42.22 N ATOM 128 CA GLN A 9 7.890 -5.576 5.431 1.00 33.11 C ATOM 129 C GLN A 9 7.071 -6.337 4.393 1.00 41.21 C ATOM 130 O GLN A 9 7.011 -5.947 3.228 1.00 13.43 O ATOM 131 CB GLN A 9 8.897 -6.517 6.094 1.00 71.21 C ATOM 132 CG GLN A 9 9.525 -5.946 7.354 1.00 32.34 C ATOM 133 CD GLN A 9 10.094 -4.556 7.146 1.00 55.34 C ATOM 134 OE1 GLN A 9 10.885 -4.328 6.230 1.00 55.24 O ATOM 135 NE2 GLN A 9 9.692 -3.618 7.995 1.00 64.32 N ATOM 0 H GLN A 9 7.161 -5.329 7.383 1.00 42.22 H new ATOM 0 HA GLN A 9 8.430 -4.776 4.925 1.00 33.11 H new ATOM 0 HB2 GLN A 9 8.398 -7.455 6.339 1.00 71.21 H new ATOM 0 HB3 GLN A 9 9.686 -6.753 5.380 1.00 71.21 H new ATOM 0 HG2 GLN A 9 8.776 -5.913 8.145 1.00 32.34 H new ATOM 0 HG3 GLN A 9 10.318 -6.612 7.694 1.00 32.34 H new ATOM 0 HE21 GLN A 9 9.035 -3.852 8.740 1.00 64.32 H new ATOM 0 HE22 GLN A 9 10.040 -2.664 7.903 1.00 64.32 H new ATOM 142 N GLY A 10 6.442 -7.426 4.825 1.00 65.24 N ATOM 143 CA GLY A 10 5.637 -8.225 3.920 1.00 73.01 C ATOM 144 C GLY A 10 5.061 -9.456 4.591 1.00 42.12 C ATOM 145 O GLY A 10 4.906 -10.502 3.958 1.00 24.11 O ATOM 0 H GLY A 10 6.476 -7.769 5.785 1.00 65.24 H new ATOM 0 HA2 GLY A 10 4.824 -7.615 3.527 1.00 73.01 H new ATOM 0 HA3 GLY A 10 6.246 -8.530 3.069 1.00 73.01 H new ATOM 149 N LEU A 11 4.744 -9.335 5.875 1.00 12.12 N ATOM 150 CA LEU A 11 4.183 -10.448 6.633 1.00 72.15 C ATOM 151 C LEU A 11 2.892 -10.947 5.993 1.00 51.53 C ATOM 152 O LEU A 11 2.769 -12.124 5.655 1.00 32.43 O ATOM 153 CB LEU A 11 3.919 -10.024 8.079 1.00 73.42 C ATOM 154 CG LEU A 11 3.351 -8.618 8.273 1.00 32.50 C ATOM 155 CD1 LEU A 11 1.986 -8.681 8.941 1.00 25.32 C ATOM 156 CD2 LEU A 11 4.309 -7.764 9.091 1.00 60.34 C ATOM 0 H LEU A 11 4.866 -8.477 6.413 1.00 12.12 H new ATOM 0 HA LEU A 11 4.908 -11.262 6.626 1.00 72.15 H new ATOM 0 HB2 LEU A 11 3.227 -10.738 8.525 1.00 73.42 H new ATOM 0 HB3 LEU A 11 4.854 -10.096 8.634 1.00 73.42 H new ATOM 0 HG LEU A 11 3.232 -8.157 7.293 1.00 32.50 H new ATOM 0 HD11 LEU A 11 1.598 -7.671 9.071 1.00 25.32 H new ATOM 0 HD12 LEU A 11 1.302 -9.256 8.317 1.00 25.32 H new ATOM 0 HD13 LEU A 11 2.079 -9.162 9.915 1.00 25.32 H new ATOM 0 HD21 LEU A 11 3.888 -6.767 9.219 1.00 60.34 H new ATOM 0 HD22 LEU A 11 4.461 -8.222 10.068 1.00 60.34 H new ATOM 0 HD23 LEU A 11 5.265 -7.691 8.572 1.00 60.34 H new ATOM 167 N ARG A 12 1.932 -10.043 5.826 1.00 34.23 N ATOM 168 CA ARG A 12 0.650 -10.391 5.225 1.00 31.12 C ATOM 169 C ARG A 12 0.599 -9.956 3.764 1.00 62.05 C ATOM 170 O ARG A 12 -0.478 -9.821 3.183 1.00 13.11 O ATOM 171 CB ARG A 12 -0.495 -9.739 6.003 1.00 63.15 C ATOM 172 CG ARG A 12 -0.646 -10.265 7.420 1.00 21.41 C ATOM 173 CD ARG A 12 -1.451 -9.310 8.287 1.00 73.23 C ATOM 174 NE ARG A 12 -2.307 -10.019 9.235 1.00 52.15 N ATOM 175 CZ ARG A 12 -1.873 -10.519 10.385 1.00 22.43 C ATOM 176 NH1 ARG A 12 -0.599 -10.389 10.730 1.00 71.45 N ATOM 177 NH2 ARG A 12 -2.713 -11.152 11.194 1.00 11.23 N ATOM 0 H ARG A 12 2.018 -9.064 6.099 1.00 34.23 H new ATOM 0 HA ARG A 12 0.539 -11.474 5.267 1.00 31.12 H new ATOM 0 HB2 ARG A 12 -0.331 -8.662 6.040 1.00 63.15 H new ATOM 0 HB3 ARG A 12 -1.428 -9.901 5.463 1.00 63.15 H new ATOM 0 HG2 ARG A 12 -1.136 -11.238 7.397 1.00 21.41 H new ATOM 0 HG3 ARG A 12 0.340 -10.415 7.860 1.00 21.41 H new ATOM 0 HD2 ARG A 12 -0.771 -8.655 8.832 1.00 73.23 H new ATOM 0 HD3 ARG A 12 -2.065 -8.673 7.650 1.00 73.23 H new ATOM 0 HE ARG A 12 -3.293 -10.136 9.000 1.00 52.15 H new ATOM 0 HH11 ARG A 12 0.050 -9.904 10.111 1.00 71.45 H new ATOM 0 HH12 ARG A 12 -0.268 -10.774 11.615 1.00 71.45 H new ATOM 0 HH21 ARG A 12 -3.693 -11.255 10.932 1.00 11.23 H new ATOM 0 HH22 ARG A 12 -2.378 -11.536 12.078 1.00 11.23 H new ATOM 188 N SER A 13 1.770 -9.739 3.175 1.00 41.12 N ATOM 189 CA SER A 13 1.860 -9.316 1.782 1.00 14.15 C ATOM 190 C SER A 13 1.148 -10.306 0.867 1.00 33.42 C ATOM 191 O SER A 13 0.709 -9.954 -0.228 1.00 13.54 O ATOM 192 CB SER A 13 3.324 -9.177 1.362 1.00 53.22 C ATOM 193 OG SER A 13 3.509 -9.584 0.018 1.00 50.44 O ATOM 0 H SER A 13 2.671 -9.849 3.641 1.00 41.12 H new ATOM 0 HA SER A 13 1.370 -8.346 1.690 1.00 14.15 H new ATOM 0 HB2 SER A 13 3.642 -8.141 1.479 1.00 53.22 H new ATOM 0 HB3 SER A 13 3.953 -9.780 2.018 1.00 53.22 H new ATOM 0 HG SER A 13 4.453 -9.484 -0.227 1.00 50.44 H new ATOM 198 N PHE A 14 1.036 -11.550 1.323 1.00 24.30 N ATOM 199 CA PHE A 14 0.379 -12.593 0.546 1.00 60.42 C ATOM 200 C PHE A 14 0.315 -13.899 1.333 1.00 65.23 C ATOM 201 O PHE A 14 1.192 -14.191 2.145 1.00 45.02 O ATOM 202 CB PHE A 14 1.118 -12.818 -0.776 1.00 5.23 C ATOM 203 CG PHE A 14 0.471 -13.847 -1.657 1.00 23.44 C ATOM 204 CD1 PHE A 14 0.497 -15.189 -1.311 1.00 71.20 C ATOM 205 CD2 PHE A 14 -0.163 -13.474 -2.831 1.00 20.52 C ATOM 206 CE1 PHE A 14 -0.096 -16.139 -2.120 1.00 42.32 C ATOM 207 CE2 PHE A 14 -0.758 -14.420 -3.644 1.00 40.32 C ATOM 208 CZ PHE A 14 -0.726 -15.754 -3.288 1.00 64.22 C ATOM 0 H PHE A 14 1.392 -11.859 2.227 1.00 24.30 H new ATOM 0 HA PHE A 14 -0.639 -12.265 0.334 1.00 60.42 H new ATOM 0 HB2 PHE A 14 1.175 -11.873 -1.316 1.00 5.23 H new ATOM 0 HB3 PHE A 14 2.142 -13.126 -0.563 1.00 5.23 H new ATOM 0 HD1 PHE A 14 0.987 -15.496 -0.398 1.00 71.20 H new ATOM 0 HD2 PHE A 14 -0.193 -12.432 -3.114 1.00 20.52 H new ATOM 0 HE1 PHE A 14 -0.067 -17.182 -1.840 1.00 42.32 H new ATOM 0 HE2 PHE A 14 -1.248 -14.116 -4.557 1.00 40.32 H new ATOM 0 HZ PHE A 14 -1.192 -16.495 -3.921 1.00 64.22 H new ATOM 217 N GLY A 15 -0.731 -14.682 1.086 1.00 3.04 N ATOM 218 CA GLY A 15 -0.891 -15.947 1.781 1.00 51.34 C ATOM 219 C GLY A 15 -2.189 -16.644 1.422 1.00 3.24 C ATOM 220 O GLY A 15 -2.290 -17.867 1.510 1.00 64.43 O ATOM 0 H GLY A 15 -1.470 -14.463 0.418 1.00 3.04 H new ATOM 0 HA2 GLY A 15 -0.052 -16.600 1.539 1.00 51.34 H new ATOM 0 HA3 GLY A 15 -0.860 -15.774 2.857 1.00 51.34 H new ATOM 224 N CYS A 16 -3.186 -15.863 1.019 1.00 63.04 N ATOM 225 CA CYS A 16 -4.485 -16.412 0.648 1.00 22.00 C ATOM 226 C CYS A 16 -4.684 -16.363 -0.864 1.00 71.44 C ATOM 227 O CYS A 16 -5.352 -17.223 -1.440 1.00 0.13 O ATOM 228 CB CYS A 16 -5.607 -15.640 1.346 1.00 25.02 C ATOM 229 SG CYS A 16 -5.512 -13.833 1.128 1.00 34.32 S ATOM 0 H CYS A 16 -3.119 -14.848 0.941 1.00 63.04 H new ATOM 0 HA CYS A 16 -4.516 -17.454 0.968 1.00 22.00 H new ATOM 0 HB2 CYS A 16 -6.566 -15.991 0.966 1.00 25.02 H new ATOM 0 HB3 CYS A 16 -5.583 -15.869 2.411 1.00 25.02 H new ATOM 233 N ARG A 17 -4.100 -15.354 -1.500 1.00 13.34 N ATOM 234 CA ARG A 17 -4.215 -15.193 -2.945 1.00 40.12 C ATOM 235 C ARG A 17 -5.593 -14.663 -3.326 1.00 32.11 C ATOM 236 O ARG A 17 -5.860 -14.379 -4.493 1.00 52.41 O ATOM 237 CB ARG A 17 -3.956 -16.526 -3.650 1.00 14.14 C ATOM 238 CG ARG A 17 -3.484 -16.374 -5.086 1.00 43.41 C ATOM 239 CD ARG A 17 -4.580 -16.737 -6.075 1.00 75.33 C ATOM 240 NE ARG A 17 -4.038 -17.141 -7.370 1.00 15.35 N ATOM 241 CZ ARG A 17 -3.487 -18.329 -7.597 1.00 51.41 C ATOM 242 NH1 ARG A 17 -3.407 -19.224 -6.623 1.00 2.45 N ATOM 243 NH2 ARG A 17 -3.016 -18.622 -8.802 1.00 53.53 N ATOM 0 H ARG A 17 -3.542 -14.635 -1.038 1.00 13.34 H new ATOM 0 HA ARG A 17 -3.466 -14.469 -3.265 1.00 40.12 H new ATOM 0 HB2 ARG A 17 -3.208 -17.085 -3.088 1.00 14.14 H new ATOM 0 HB3 ARG A 17 -4.872 -17.117 -3.638 1.00 14.14 H new ATOM 0 HG2 ARG A 17 -3.163 -15.346 -5.258 1.00 43.41 H new ATOM 0 HG3 ARG A 17 -2.616 -17.011 -5.254 1.00 43.41 H new ATOM 0 HD2 ARG A 17 -5.183 -17.547 -5.666 1.00 75.33 H new ATOM 0 HD3 ARG A 17 -5.243 -15.883 -6.210 1.00 75.33 H new ATOM 0 HE ARG A 17 -4.085 -16.476 -8.142 1.00 15.35 H new ATOM 0 HH11 ARG A 17 -3.769 -19.002 -5.696 1.00 2.45 H new ATOM 0 HH12 ARG A 17 -2.984 -20.135 -6.801 1.00 2.45 H new ATOM 0 HH21 ARG A 17 -3.077 -17.936 -9.554 1.00 53.53 H new ATOM 0 HH22 ARG A 17 -2.593 -19.534 -8.976 1.00 53.53 H new ATOM 254 N PHE A 18 -6.466 -14.531 -2.332 1.00 73.23 N ATOM 255 CA PHE A 18 -7.819 -14.037 -2.563 1.00 63.34 C ATOM 256 C PHE A 18 -8.554 -13.827 -1.242 1.00 31.04 C ATOM 257 O PHE A 18 -8.814 -14.778 -0.506 1.00 70.30 O ATOM 258 CB PHE A 18 -8.599 -15.015 -3.444 1.00 43.14 C ATOM 259 CG PHE A 18 -8.536 -14.684 -4.908 1.00 71.10 C ATOM 260 CD1 PHE A 18 -8.869 -13.418 -5.361 1.00 35.25 C ATOM 261 CD2 PHE A 18 -8.143 -15.639 -5.832 1.00 32.44 C ATOM 262 CE1 PHE A 18 -8.812 -13.109 -6.707 1.00 20.52 C ATOM 263 CE2 PHE A 18 -8.084 -15.338 -7.179 1.00 3.13 C ATOM 264 CZ PHE A 18 -8.420 -14.071 -7.617 1.00 32.25 C ATOM 0 H PHE A 18 -6.261 -14.759 -1.359 1.00 73.23 H new ATOM 0 HA PHE A 18 -7.746 -13.077 -3.075 1.00 63.34 H new ATOM 0 HB2 PHE A 18 -8.209 -16.021 -3.290 1.00 43.14 H new ATOM 0 HB3 PHE A 18 -9.642 -15.025 -3.127 1.00 43.14 H new ATOM 0 HD1 PHE A 18 -9.177 -12.663 -4.653 1.00 35.25 H new ATOM 0 HD2 PHE A 18 -7.880 -16.631 -5.495 1.00 32.44 H new ATOM 0 HE1 PHE A 18 -9.073 -12.118 -7.046 1.00 20.52 H new ATOM 0 HE2 PHE A 18 -7.776 -16.092 -7.889 1.00 3.13 H new ATOM 0 HZ PHE A 18 -8.376 -13.834 -8.670 1.00 32.25 H new ATOM 273 N GLY A 19 -8.886 -12.574 -0.949 1.00 5.35 N ATOM 274 CA GLY A 19 -9.587 -12.261 0.283 1.00 41.43 C ATOM 275 C GLY A 19 -8.994 -11.064 0.999 1.00 51.41 C ATOM 276 O GLY A 19 -9.174 -9.922 0.572 1.00 60.02 O ATOM 0 H GLY A 19 -8.682 -11.770 -1.542 1.00 5.35 H new ATOM 0 HA2 GLY A 19 -10.636 -12.065 0.061 1.00 41.43 H new ATOM 0 HA3 GLY A 19 -9.558 -13.127 0.944 1.00 41.43 H new ATOM 280 N THR A 20 -8.285 -11.322 2.094 1.00 32.32 N ATOM 281 CA THR A 20 -7.666 -10.257 2.873 1.00 73.11 C ATOM 282 C THR A 20 -6.163 -10.201 2.631 1.00 51.15 C ATOM 283 O THR A 20 -5.397 -9.797 3.506 1.00 13.32 O ATOM 284 CB THR A 20 -7.927 -10.440 4.381 1.00 43.34 C ATOM 285 OG1 THR A 20 -7.512 -9.270 5.094 1.00 3.25 O ATOM 286 CG2 THR A 20 -7.184 -11.655 4.913 1.00 22.54 C ATOM 0 H THR A 20 -8.125 -12.260 2.461 1.00 32.32 H new ATOM 0 HA THR A 20 -8.118 -9.321 2.545 1.00 73.11 H new ATOM 0 HB THR A 20 -8.996 -10.594 4.528 1.00 43.34 H new ATOM 0 HG1 THR A 20 -6.617 -9.005 4.794 1.00 3.25 H new ATOM 0 HG21 THR A 20 -7.383 -11.765 5.979 1.00 22.54 H new ATOM 0 HG22 THR A 20 -7.522 -12.548 4.387 1.00 22.54 H new ATOM 0 HG23 THR A 20 -6.113 -11.525 4.755 1.00 22.54 H new ATOM 294 N CYS A 21 -5.745 -10.610 1.438 1.00 42.13 N ATOM 295 CA CYS A 21 -4.331 -10.607 1.080 1.00 55.23 C ATOM 296 C CYS A 21 -4.129 -11.118 -0.345 1.00 35.43 C ATOM 297 O CYS A 21 -3.536 -12.175 -0.560 1.00 32.34 O ATOM 298 CB CYS A 21 -3.533 -11.469 2.060 1.00 32.11 C ATOM 299 SG CYS A 21 -4.348 -13.036 2.506 1.00 74.20 S ATOM 0 H CYS A 21 -6.365 -10.948 0.702 1.00 42.13 H new ATOM 0 HA CYS A 21 -3.971 -9.580 1.134 1.00 55.23 H new ATOM 0 HB2 CYS A 21 -2.559 -11.690 1.623 1.00 32.11 H new ATOM 0 HB3 CYS A 21 -3.352 -10.895 2.968 1.00 32.11 H new ATOM 303 N THR A 22 -4.628 -10.358 -1.315 1.00 65.23 N ATOM 304 CA THR A 22 -4.504 -10.733 -2.718 1.00 74.42 C ATOM 305 C THR A 22 -4.051 -9.550 -3.566 1.00 30.13 C ATOM 306 O THR A 22 -3.776 -8.469 -3.044 1.00 71.22 O ATOM 307 CB THR A 22 -5.835 -11.270 -3.276 1.00 54.32 C ATOM 308 OG1 THR A 22 -5.630 -11.839 -4.574 1.00 23.41 O ATOM 309 CG2 THR A 22 -6.872 -10.161 -3.362 1.00 51.44 C ATOM 0 H THR A 22 -5.121 -9.480 -1.155 1.00 65.23 H new ATOM 0 HA THR A 22 -3.753 -11.521 -2.769 1.00 74.42 H new ATOM 0 HB THR A 22 -6.203 -12.039 -2.597 1.00 54.32 H new ATOM 0 HG1 THR A 22 -6.076 -12.710 -4.624 1.00 23.41 H new ATOM 0 HG21 THR A 22 -7.804 -10.564 -3.759 1.00 51.44 H new ATOM 0 HG22 THR A 22 -7.049 -9.750 -2.368 1.00 51.44 H new ATOM 0 HG23 THR A 22 -6.508 -9.373 -4.021 1.00 51.44 H new ATOM 317 N VAL A 23 -3.976 -9.761 -4.877 1.00 33.35 N ATOM 318 CA VAL A 23 -3.558 -8.710 -5.797 1.00 24.25 C ATOM 319 C VAL A 23 -4.525 -7.532 -5.761 1.00 3.15 C ATOM 320 O VAL A 23 -4.131 -6.387 -5.980 1.00 63.04 O ATOM 321 CB VAL A 23 -3.460 -9.236 -7.241 1.00 22.02 C ATOM 322 CG1 VAL A 23 -2.659 -10.528 -7.286 1.00 40.22 C ATOM 323 CG2 VAL A 23 -4.848 -9.439 -7.829 1.00 12.21 C ATOM 0 H VAL A 23 -4.199 -10.650 -5.325 1.00 33.35 H new ATOM 0 HA VAL A 23 -2.572 -8.377 -5.472 1.00 24.25 H new ATOM 0 HB VAL A 23 -2.939 -8.493 -7.845 1.00 22.02 H new ATOM 0 HG11 VAL A 23 -2.601 -10.884 -8.314 1.00 40.22 H new ATOM 0 HG12 VAL A 23 -1.653 -10.346 -6.907 1.00 40.22 H new ATOM 0 HG13 VAL A 23 -3.148 -11.281 -6.668 1.00 40.22 H new ATOM 0 HG21 VAL A 23 -4.760 -9.811 -8.850 1.00 12.21 H new ATOM 0 HG22 VAL A 23 -5.397 -10.162 -7.225 1.00 12.21 H new ATOM 0 HG23 VAL A 23 -5.384 -8.490 -7.834 1.00 12.21 H new ATOM 333 N GLN A 24 -5.791 -7.821 -5.483 1.00 12.11 N ATOM 334 CA GLN A 24 -6.815 -6.785 -5.418 1.00 1.23 C ATOM 335 C GLN A 24 -6.597 -5.879 -4.210 1.00 51.32 C ATOM 336 O GLN A 24 -6.859 -4.677 -4.267 1.00 53.43 O ATOM 337 CB GLN A 24 -8.207 -7.416 -5.353 1.00 4.11 C ATOM 338 CG GLN A 24 -8.801 -7.722 -6.718 1.00 24.32 C ATOM 339 CD GLN A 24 -9.853 -8.812 -6.666 1.00 43.11 C ATOM 340 OE1 GLN A 24 -10.965 -8.643 -7.166 1.00 44.21 O ATOM 341 NE2 GLN A 24 -9.506 -9.941 -6.058 1.00 43.32 N ATOM 0 H GLN A 24 -6.133 -8.764 -5.299 1.00 12.11 H new ATOM 0 HA GLN A 24 -6.741 -6.180 -6.321 1.00 1.23 H new ATOM 0 HB2 GLN A 24 -8.152 -8.338 -4.775 1.00 4.11 H new ATOM 0 HB3 GLN A 24 -8.877 -6.744 -4.817 1.00 4.11 H new ATOM 0 HG2 GLN A 24 -9.244 -6.815 -7.129 1.00 24.32 H new ATOM 0 HG3 GLN A 24 -8.004 -8.024 -7.397 1.00 24.32 H new ATOM 0 HE21 GLN A 24 -8.573 -10.039 -5.657 1.00 43.32 H new ATOM 0 HE22 GLN A 24 -10.172 -10.710 -5.992 1.00 43.32 H new ATOM 348 N LYS A 25 -6.116 -6.463 -3.118 1.00 51.22 N ATOM 349 CA LYS A 25 -5.862 -5.709 -1.896 1.00 63.50 C ATOM 350 C LYS A 25 -4.450 -5.132 -1.897 1.00 32.32 C ATOM 351 O LYS A 25 -4.174 -4.138 -1.224 1.00 52.02 O ATOM 352 CB LYS A 25 -6.058 -6.604 -0.671 1.00 34.45 C ATOM 353 CG LYS A 25 -7.507 -6.721 -0.229 1.00 41.11 C ATOM 354 CD LYS A 25 -8.384 -7.282 -1.336 1.00 2.23 C ATOM 355 CE LYS A 25 -9.822 -7.458 -0.872 1.00 71.21 C ATOM 356 NZ LYS A 25 -10.611 -6.205 -1.022 1.00 13.40 N1+ ATOM 0 H LYS A 25 -5.894 -7.457 -3.054 1.00 51.22 H new ATOM 0 HA LYS A 25 -6.573 -4.884 -1.853 1.00 63.50 H new ATOM 0 HB2 LYS A 25 -5.673 -7.599 -0.893 1.00 34.45 H new ATOM 0 HB3 LYS A 25 -5.466 -6.210 0.155 1.00 34.45 H new ATOM 0 HG2 LYS A 25 -7.570 -7.365 0.648 1.00 41.11 H new ATOM 0 HG3 LYS A 25 -7.878 -5.740 0.069 1.00 41.11 H new ATOM 0 HD2 LYS A 25 -8.357 -6.614 -2.197 1.00 2.23 H new ATOM 0 HD3 LYS A 25 -7.987 -8.242 -1.665 1.00 2.23 H new ATOM 0 HE2 LYS A 25 -10.294 -8.255 -1.447 1.00 71.21 H new ATOM 0 HE3 LYS A 25 -9.831 -7.770 0.172 1.00 71.21 H new ATOM 0 HZ1 LYS A 25 -11.585 -6.367 -0.695 1.00 13.40 H new ATOM 0 HZ2 LYS A 25 -10.176 -5.451 -0.454 1.00 13.40 H new ATOM 0 HZ3 LYS A 25 -10.624 -5.921 -2.022 1.00 13.40 H new ATOM 366 N LEU A 26 -3.560 -5.761 -2.656 1.00 24.14 N ATOM 367 CA LEU A 26 -2.175 -5.309 -2.746 1.00 22.15 C ATOM 368 C LEU A 26 -2.037 -4.172 -3.753 1.00 71.41 C ATOM 369 O LEU A 26 -1.289 -3.221 -3.533 1.00 63.42 O ATOM 370 CB LEU A 26 -1.263 -6.471 -3.141 1.00 62.52 C ATOM 371 CG LEU A 26 0.183 -6.105 -3.478 1.00 20.24 C ATOM 372 CD1 LEU A 26 1.015 -6.000 -2.209 1.00 22.15 C ATOM 373 CD2 LEU A 26 0.785 -7.129 -4.428 1.00 45.02 C ATOM 0 H LEU A 26 -3.772 -6.585 -3.218 1.00 24.14 H new ATOM 0 HA LEU A 26 -1.875 -4.938 -1.766 1.00 22.15 H new ATOM 0 HB2 LEU A 26 -1.253 -7.193 -2.324 1.00 62.52 H new ATOM 0 HB3 LEU A 26 -1.700 -6.973 -4.004 1.00 62.52 H new ATOM 0 HG LEU A 26 0.186 -5.134 -3.973 1.00 20.24 H new ATOM 0 HD11 LEU A 26 2.041 -5.739 -2.467 1.00 22.15 H new ATOM 0 HD12 LEU A 26 0.596 -5.229 -1.562 1.00 22.15 H new ATOM 0 HD13 LEU A 26 1.005 -6.957 -1.687 1.00 22.15 H new ATOM 0 HD21 LEU A 26 1.814 -6.852 -4.657 1.00 45.02 H new ATOM 0 HD22 LEU A 26 0.769 -8.113 -3.960 1.00 45.02 H new ATOM 0 HD23 LEU A 26 0.203 -7.156 -5.349 1.00 45.02 H new ATOM 384 N ALA A 27 -2.766 -4.278 -4.860 1.00 34.52 N ATOM 385 CA ALA A 27 -2.729 -3.257 -5.899 1.00 61.44 C ATOM 386 C ALA A 27 -3.222 -1.916 -5.370 1.00 10.11 C ATOM 387 O ALA A 27 -2.989 -0.873 -5.980 1.00 50.53 O ATOM 388 CB ALA A 27 -3.561 -3.693 -7.096 1.00 52.23 C ATOM 0 H ALA A 27 -3.389 -5.061 -5.060 1.00 34.52 H new ATOM 0 HA ALA A 27 -1.693 -3.133 -6.215 1.00 61.44 H new ATOM 0 HB1 ALA A 27 -3.525 -2.921 -7.865 1.00 52.23 H new ATOM 0 HB2 ALA A 27 -3.161 -4.624 -7.497 1.00 52.23 H new ATOM 0 HB3 ALA A 27 -4.594 -3.847 -6.784 1.00 52.23 H new ATOM 394 N HIS A 28 -3.905 -1.950 -4.230 1.00 40.21 N ATOM 395 CA HIS A 28 -4.432 -0.734 -3.618 1.00 61.24 C ATOM 396 C HIS A 28 -3.321 0.287 -3.394 1.00 63.10 C ATOM 397 O HIS A 28 -3.573 1.490 -3.342 1.00 54.14 O ATOM 398 CB HIS A 28 -5.115 -1.062 -2.290 1.00 22.10 C ATOM 399 CG HIS A 28 -6.605 -1.175 -2.394 1.00 73.34 C ATOM 400 ND1 HIS A 28 -7.457 -0.879 -1.353 1.00 31.33 N ATOM 401 CD2 HIS A 28 -7.393 -1.555 -3.427 1.00 10.30 C ATOM 402 CE1 HIS A 28 -8.706 -1.072 -1.739 1.00 41.31 C ATOM 403 NE2 HIS A 28 -8.694 -1.482 -2.994 1.00 40.41 N ATOM 0 H HIS A 28 -4.107 -2.805 -3.711 1.00 40.21 H new ATOM 0 HA HIS A 28 -5.166 -0.302 -4.299 1.00 61.24 H new ATOM 0 HB2 HIS A 28 -4.714 -2.000 -1.907 1.00 22.10 H new ATOM 0 HB3 HIS A 28 -4.867 -0.289 -1.563 1.00 22.10 H new ATOM 0 HD2 HIS A 28 -7.060 -1.859 -4.409 1.00 10.30 H new ATOM 0 HE1 HIS A 28 -9.586 -0.920 -1.132 1.00 41.31 H new ATOM 0 HE2 HIS A 28 -9.518 -1.708 -3.552 1.00 40.41 H new ATOM 410 N GLN A 29 -2.092 -0.203 -3.261 1.00 1.53 N ATOM 411 CA GLN A 29 -0.944 0.668 -3.041 1.00 22.01 C ATOM 412 C GLN A 29 -0.151 0.860 -4.329 1.00 40.24 C ATOM 413 O GLN A 29 0.621 1.810 -4.458 1.00 41.14 O ATOM 414 CB GLN A 29 -0.038 0.088 -1.952 1.00 64.15 C ATOM 415 CG GLN A 29 0.499 -1.296 -2.282 1.00 52.33 C ATOM 416 CD GLN A 29 1.863 -1.553 -1.672 1.00 54.34 C ATOM 417 OE1 GLN A 29 2.891 -1.378 -2.327 1.00 0.41 O ATOM 418 NE2 GLN A 29 1.879 -1.971 -0.412 1.00 43.14 N ATOM 0 H GLN A 29 -1.867 -1.197 -3.302 1.00 1.53 H new ATOM 0 HA GLN A 29 -1.315 1.640 -2.716 1.00 22.01 H new ATOM 0 HB2 GLN A 29 0.801 0.765 -1.790 1.00 64.15 H new ATOM 0 HB3 GLN A 29 -0.594 0.039 -1.016 1.00 64.15 H new ATOM 0 HG2 GLN A 29 -0.203 -2.049 -1.924 1.00 52.33 H new ATOM 0 HG3 GLN A 29 0.562 -1.409 -3.364 1.00 52.33 H new ATOM 0 HE21 GLN A 29 1.003 -2.102 0.093 1.00 43.14 H new ATOM 0 HE22 GLN A 29 2.768 -2.161 0.051 1.00 43.14 H new ATOM 425 N ILE A 30 -0.347 -0.048 -5.280 1.00 22.24 N ATOM 426 CA ILE A 30 0.350 0.022 -6.558 1.00 61.11 C ATOM 427 C ILE A 30 0.147 1.381 -7.220 1.00 21.24 C ATOM 428 O ILE A 30 1.029 1.879 -7.920 1.00 32.12 O ATOM 429 CB ILE A 30 -0.128 -1.082 -7.520 1.00 41.44 C ATOM 430 CG1 ILE A 30 0.700 -2.353 -7.324 1.00 31.44 C ATOM 431 CG2 ILE A 30 -0.037 -0.603 -8.962 1.00 14.31 C ATOM 432 CD1 ILE A 30 0.953 -2.691 -5.870 1.00 11.40 C ATOM 0 H ILE A 30 -0.983 -0.840 -5.189 1.00 22.24 H new ATOM 0 HA ILE A 30 1.410 -0.123 -6.349 1.00 61.11 H new ATOM 0 HB ILE A 30 -1.170 -1.311 -7.297 1.00 41.44 H new ATOM 0 HG12 ILE A 30 0.186 -3.189 -7.799 1.00 31.44 H new ATOM 0 HG13 ILE A 30 1.657 -2.236 -7.833 1.00 31.44 H new ATOM 0 HG21 ILE A 30 -0.378 -1.394 -9.630 1.00 14.31 H new ATOM 0 HG22 ILE A 30 -0.665 0.279 -9.093 1.00 14.31 H new ATOM 0 HG23 ILE A 30 0.997 -0.350 -9.197 1.00 14.31 H new ATOM 0 HD11 ILE A 30 1.546 -3.604 -5.806 1.00 11.40 H new ATOM 0 HD12 ILE A 30 1.494 -1.873 -5.395 1.00 11.40 H new ATOM 0 HD13 ILE A 30 0.001 -2.840 -5.360 1.00 11.40 H new ATOM 443 N TYR A 31 -1.018 1.976 -6.992 1.00 75.14 N ATOM 444 CA TYR A 31 -1.338 3.277 -7.567 1.00 61.12 C ATOM 445 C TYR A 31 -1.295 4.368 -6.502 1.00 2.34 C ATOM 446 O TYR A 31 -1.816 5.465 -6.701 1.00 74.52 O ATOM 447 CB TYR A 31 -2.719 3.243 -8.224 1.00 43.50 C ATOM 448 CG TYR A 31 -3.811 2.736 -7.310 1.00 55.22 C ATOM 449 CD1 TYR A 31 -4.402 3.574 -6.370 1.00 62.44 C ATOM 450 CD2 TYR A 31 -4.253 1.422 -7.384 1.00 63.34 C ATOM 451 CE1 TYR A 31 -5.399 3.115 -5.533 1.00 75.31 C ATOM 452 CE2 TYR A 31 -5.252 0.954 -6.552 1.00 45.54 C ATOM 453 CZ TYR A 31 -5.822 1.805 -5.628 1.00 64.21 C ATOM 454 OH TYR A 31 -6.816 1.344 -4.795 1.00 62.44 O ATOM 0 H TYR A 31 -1.757 1.578 -6.413 1.00 75.14 H new ATOM 0 HA TYR A 31 -0.589 3.505 -8.325 1.00 61.12 H new ATOM 0 HB2 TYR A 31 -2.976 4.247 -8.562 1.00 43.50 H new ATOM 0 HB3 TYR A 31 -2.675 2.610 -9.110 1.00 43.50 H new ATOM 0 HD1 TYR A 31 -4.075 4.601 -6.294 1.00 62.44 H new ATOM 0 HD2 TYR A 31 -3.808 0.753 -8.105 1.00 63.34 H new ATOM 0 HE1 TYR A 31 -5.846 3.778 -4.807 1.00 75.31 H new ATOM 0 HE2 TYR A 31 -5.584 -0.071 -6.625 1.00 45.54 H new ATOM 0 HH TYR A 31 -7.321 0.637 -5.248 1.00 62.44 H new ATOM 463 N GLN A 32 -0.669 4.058 -5.371 1.00 50.14 N ATOM 464 CA GLN A 32 -0.558 5.012 -4.274 1.00 73.44 C ATOM 465 C GLN A 32 0.791 5.722 -4.305 1.00 1.11 C ATOM 466 O GLN A 32 0.910 6.870 -3.876 1.00 41.11 O ATOM 467 CB GLN A 32 -0.742 4.301 -2.933 1.00 31.45 C ATOM 468 CG GLN A 32 -2.197 4.139 -2.524 1.00 74.14 C ATOM 469 CD GLN A 32 -2.360 3.351 -1.240 1.00 52.12 C ATOM 470 OE1 GLN A 32 -1.391 3.107 -0.521 1.00 24.22 O ATOM 471 NE2 GLN A 32 -3.590 2.947 -0.943 1.00 0.52 N ATOM 0 H GLN A 32 -0.231 3.154 -5.191 1.00 50.14 H new ATOM 0 HA GLN A 32 -1.344 5.758 -4.393 1.00 73.44 H new ATOM 0 HB2 GLN A 32 -0.277 3.317 -2.986 1.00 31.45 H new ATOM 0 HB3 GLN A 32 -0.216 4.861 -2.159 1.00 31.45 H new ATOM 0 HG2 GLN A 32 -2.647 5.124 -2.400 1.00 74.14 H new ATOM 0 HG3 GLN A 32 -2.741 3.638 -3.324 1.00 74.14 H new ATOM 0 HE21 GLN A 32 -4.365 3.171 -1.567 1.00 0.52 H new ATOM 0 HE22 GLN A 32 -3.759 2.413 -0.091 1.00 0.52 H new ATOM 478 N PHE A 33 1.806 5.033 -4.815 1.00 43.35 N ATOM 479 CA PHE A 33 3.147 5.598 -4.901 1.00 45.44 C ATOM 480 C PHE A 33 3.368 6.272 -6.253 1.00 63.23 C ATOM 481 O PHE A 33 4.310 7.047 -6.428 1.00 75.32 O ATOM 482 CB PHE A 33 4.198 4.507 -4.685 1.00 4.50 C ATOM 483 CG PHE A 33 4.328 3.561 -5.844 1.00 52.04 C ATOM 484 CD1 PHE A 33 5.165 3.856 -6.907 1.00 4.45 C ATOM 485 CD2 PHE A 33 3.611 2.375 -5.871 1.00 13.43 C ATOM 486 CE1 PHE A 33 5.287 2.987 -7.975 1.00 24.24 C ATOM 487 CE2 PHE A 33 3.728 1.502 -6.936 1.00 1.15 C ATOM 488 CZ PHE A 33 4.566 1.810 -7.990 1.00 23.30 C ATOM 0 H PHE A 33 1.725 4.082 -5.175 1.00 43.35 H new ATOM 0 HA PHE A 33 3.248 6.350 -4.119 1.00 45.44 H new ATOM 0 HB2 PHE A 33 5.164 4.976 -4.499 1.00 4.50 H new ATOM 0 HB3 PHE A 33 3.942 3.939 -3.790 1.00 4.50 H new ATOM 0 HD1 PHE A 33 5.730 4.777 -6.902 1.00 4.45 H new ATOM 0 HD2 PHE A 33 2.953 2.130 -5.050 1.00 13.43 H new ATOM 0 HE1 PHE A 33 5.945 3.229 -8.796 1.00 24.24 H new ATOM 0 HE2 PHE A 33 3.165 0.580 -6.944 1.00 1.15 H new ATOM 0 HZ PHE A 33 4.657 1.131 -8.825 1.00 23.30 H new ATOM 497 N THR A 34 2.494 5.970 -7.209 1.00 23.35 N ATOM 498 CA THR A 34 2.593 6.543 -8.544 1.00 23.40 C ATOM 499 C THR A 34 1.329 7.312 -8.908 1.00 73.31 C ATOM 500 O THR A 34 1.395 8.405 -9.470 1.00 12.42 O ATOM 501 CB THR A 34 2.843 5.455 -9.605 1.00 71.03 C ATOM 502 OG1 THR A 34 2.675 6.002 -10.918 1.00 51.20 O ATOM 503 CG2 THR A 34 1.890 4.283 -9.414 1.00 5.43 C ATOM 0 H THR A 34 1.709 5.331 -7.082 1.00 23.35 H new ATOM 0 HA THR A 34 3.440 7.229 -8.531 1.00 23.40 H new ATOM 0 HB THR A 34 3.865 5.095 -9.489 1.00 71.03 H new ATOM 0 HG1 THR A 34 3.258 5.528 -11.547 1.00 51.20 H new ATOM 0 HG21 THR A 34 2.086 3.527 -10.175 1.00 5.43 H new ATOM 0 HG22 THR A 34 2.040 3.850 -8.425 1.00 5.43 H new ATOM 0 HG23 THR A 34 0.861 4.632 -9.505 1.00 5.43 H new ATOM 511 N ASP A 35 0.177 6.733 -8.585 1.00 14.34 N ATOM 512 CA ASP A 35 -1.104 7.365 -8.876 1.00 52.31 C ATOM 513 C ASP A 35 -1.188 7.772 -10.344 1.00 2.41 C ATOM 514 O ASP A 35 -1.472 8.927 -10.664 1.00 52.11 O ATOM 515 CB ASP A 35 -1.309 8.590 -7.982 1.00 23.42 C ATOM 516 CG ASP A 35 -2.698 9.179 -8.117 1.00 13.04 C ATOM 517 OD1 ASP A 35 -3.682 8.434 -7.920 1.00 22.30 O ATOM 518 OD2 ASP A 35 -2.804 10.386 -8.417 1.00 13.43 O ATOM 0 H ASP A 35 0.105 5.827 -8.122 1.00 14.34 H new ATOM 0 HA ASP A 35 -1.892 6.641 -8.672 1.00 52.31 H new ATOM 0 HB2 ASP A 35 -1.135 8.311 -6.943 1.00 23.42 H new ATOM 0 HB3 ASP A 35 -0.569 9.349 -8.236 1.00 23.42 H new ATOM 522 N LYS A 36 -0.939 6.818 -11.233 1.00 25.44 N ATOM 523 CA LYS A 36 -0.984 7.075 -12.667 1.00 15.31 C ATOM 524 C LYS A 36 -2.352 7.611 -13.079 1.00 55.23 C ATOM 525 O LYS A 36 -3.243 7.772 -12.246 1.00 72.10 O ATOM 526 CB LYS A 36 -0.670 5.796 -13.447 1.00 14.23 C ATOM 527 CG LYS A 36 0.790 5.669 -13.844 1.00 23.10 C ATOM 528 CD LYS A 36 1.325 4.274 -13.565 1.00 10.20 C ATOM 529 CE LYS A 36 2.496 3.935 -14.474 1.00 75.30 C ATOM 530 NZ LYS A 36 3.787 4.435 -13.927 1.00 70.23 N1+ ATOM 0 H LYS A 36 -0.703 5.857 -10.985 1.00 25.44 H new ATOM 0 HA LYS A 36 -0.231 7.828 -12.900 1.00 15.31 H new ATOM 0 HB2 LYS A 36 -0.950 4.934 -12.842 1.00 14.23 H new ATOM 0 HB3 LYS A 36 -1.286 5.768 -14.346 1.00 14.23 H new ATOM 0 HG2 LYS A 36 0.901 5.897 -14.904 1.00 23.10 H new ATOM 0 HG3 LYS A 36 1.382 6.403 -13.297 1.00 23.10 H new ATOM 0 HD2 LYS A 36 1.639 4.205 -12.524 1.00 10.20 H new ATOM 0 HD3 LYS A 36 0.529 3.543 -13.707 1.00 10.20 H new ATOM 0 HE2 LYS A 36 2.552 2.854 -14.606 1.00 75.30 H new ATOM 0 HE3 LYS A 36 2.327 4.368 -15.460 1.00 75.30 H new ATOM 0 HZ1 LYS A 36 4.560 4.184 -14.576 1.00 70.23 H new ATOM 0 HZ2 LYS A 36 3.743 5.469 -13.825 1.00 70.23 H new ATOM 0 HZ3 LYS A 36 3.961 4.002 -12.997 1.00 70.23 H new ATOM 540 N ASP A 37 -2.511 7.884 -14.370 1.00 32.13 N ATOM 541 CA ASP A 37 -3.771 8.400 -14.893 1.00 71.12 C ATOM 542 C ASP A 37 -4.103 9.754 -14.274 1.00 32.41 C ATOM 543 O ASP A 37 -4.883 9.841 -13.326 1.00 34.02 O ATOM 544 CB ASP A 37 -4.904 7.409 -14.621 1.00 13.11 C ATOM 545 CG ASP A 37 -5.194 6.519 -15.814 1.00 24.34 C ATOM 546 OD1 ASP A 37 -4.336 5.673 -16.145 1.00 33.44 O ATOM 547 OD2 ASP A 37 -6.278 6.667 -16.414 1.00 44.25 O ATOM 0 H ASP A 37 -1.783 7.757 -15.073 1.00 32.13 H new ATOM 0 HA ASP A 37 -3.663 8.530 -15.970 1.00 71.12 H new ATOM 0 HB2 ASP A 37 -4.642 6.789 -13.764 1.00 13.11 H new ATOM 0 HB3 ASP A 37 -5.807 7.958 -14.353 1.00 13.11 H new ATOM 551 N LYS A 38 -3.504 10.809 -14.816 1.00 34.44 N ATOM 552 CA LYS A 38 -3.735 12.160 -14.318 1.00 11.02 C ATOM 553 C LYS A 38 -5.177 12.592 -14.567 1.00 24.05 C ATOM 554 O LYS A 38 -5.806 12.162 -15.533 1.00 21.41 O ATOM 555 CB LYS A 38 -2.774 13.144 -14.989 1.00 10.43 C ATOM 556 CG LYS A 38 -3.089 14.600 -14.691 1.00 51.31 C ATOM 557 CD LYS A 38 -1.830 15.450 -14.671 1.00 24.41 C ATOM 558 CE LYS A 38 -1.113 15.419 -16.012 1.00 35.43 C ATOM 559 NZ LYS A 38 -0.079 16.485 -16.113 1.00 53.52 N1+ ATOM 0 H LYS A 38 -2.855 10.754 -15.601 1.00 34.44 H new ATOM 0 HA LYS A 38 -3.554 12.160 -13.243 1.00 11.02 H new ATOM 0 HB2 LYS A 38 -1.757 12.926 -14.662 1.00 10.43 H new ATOM 0 HB3 LYS A 38 -2.802 12.988 -16.067 1.00 10.43 H new ATOM 0 HG2 LYS A 38 -3.777 14.986 -15.443 1.00 51.31 H new ATOM 0 HG3 LYS A 38 -3.595 14.674 -13.728 1.00 51.31 H new ATOM 0 HD2 LYS A 38 -2.089 16.479 -14.420 1.00 24.41 H new ATOM 0 HD3 LYS A 38 -1.159 15.090 -13.891 1.00 24.41 H new ATOM 0 HE2 LYS A 38 -0.645 14.445 -16.151 1.00 35.43 H new ATOM 0 HE3 LYS A 38 -1.840 15.541 -16.815 1.00 35.43 H new ATOM 0 HZ1 LYS A 38 0.387 16.430 -17.041 1.00 53.52 H new ATOM 0 HZ2 LYS A 38 -0.529 17.416 -16.006 1.00 53.52 H new ATOM 0 HZ3 LYS A 38 0.629 16.354 -15.362 1.00 53.52 H new ATOM 569 N ASP A 39 -5.693 13.446 -13.689 1.00 72.25 N ATOM 570 CA ASP A 39 -7.060 13.937 -13.815 1.00 1.05 C ATOM 571 C ASP A 39 -7.108 15.454 -13.655 1.00 33.14 C ATOM 572 O ASP A 39 -7.917 15.982 -12.892 1.00 22.11 O ATOM 573 CB ASP A 39 -7.963 13.273 -12.774 1.00 23.13 C ATOM 574 CG ASP A 39 -8.497 11.934 -13.240 1.00 41.25 C ATOM 575 OD1 ASP A 39 -9.155 11.895 -14.301 1.00 35.01 O ATOM 576 OD2 ASP A 39 -8.255 10.925 -12.546 1.00 73.33 O ATOM 0 H ASP A 39 -5.186 13.812 -12.883 1.00 72.25 H new ATOM 0 HA ASP A 39 -7.421 13.682 -14.811 1.00 1.05 H new ATOM 0 HB2 ASP A 39 -7.405 13.136 -11.848 1.00 23.13 H new ATOM 0 HB3 ASP A 39 -8.799 13.935 -12.547 1.00 23.13 H new ATOM 580 N ASN A 40 -6.236 16.149 -14.379 1.00 33.44 N ATOM 581 CA ASN A 40 -6.179 17.605 -14.316 1.00 32.54 C ATOM 582 C ASN A 40 -5.873 18.075 -12.897 1.00 35.12 C ATOM 583 O ASN A 40 -6.389 19.098 -12.446 1.00 22.12 O ATOM 584 CB ASN A 40 -7.501 18.209 -14.791 1.00 53.14 C ATOM 585 CG ASN A 40 -8.106 17.438 -15.949 1.00 12.54 C ATOM 586 OD1 ASN A 40 -7.594 17.474 -17.068 1.00 63.44 O ATOM 587 ND2 ASN A 40 -9.201 16.736 -15.684 1.00 11.10 N ATOM 0 H ASN A 40 -5.560 15.727 -15.016 1.00 33.44 H new ATOM 0 HA ASN A 40 -5.377 17.942 -14.973 1.00 32.54 H new ATOM 0 HB2 ASN A 40 -8.208 18.227 -13.961 1.00 53.14 H new ATOM 0 HB3 ASN A 40 -7.337 19.243 -15.093 1.00 53.14 H new ATOM 0 HD21 ASN A 40 -9.653 16.197 -16.423 1.00 11.10 H new ATOM 0 HD22 ASN A 40 -9.591 16.735 -14.741 1.00 11.10 H new ATOM 593 N VAL A 41 -5.030 17.323 -12.197 1.00 71.40 N ATOM 594 CA VAL A 41 -4.653 17.663 -10.831 1.00 61.41 C ATOM 595 C VAL A 41 -3.761 18.899 -10.799 1.00 20.43 C ATOM 596 O VAL A 41 -2.933 19.102 -11.686 1.00 44.31 O ATOM 597 CB VAL A 41 -3.920 16.496 -10.143 1.00 32.10 C ATOM 598 CG1 VAL A 41 -2.726 16.052 -10.973 1.00 73.31 C ATOM 599 CG2 VAL A 41 -3.486 16.893 -8.740 1.00 74.43 C ATOM 0 H VAL A 41 -4.595 16.473 -12.555 1.00 71.40 H new ATOM 0 HA VAL A 41 -5.576 17.870 -10.290 1.00 61.41 H new ATOM 0 HB VAL A 41 -4.608 15.655 -10.062 1.00 32.10 H new ATOM 0 HG11 VAL A 41 -2.221 15.227 -10.471 1.00 73.31 H new ATOM 0 HG12 VAL A 41 -3.067 15.725 -11.955 1.00 73.31 H new ATOM 0 HG13 VAL A 41 -2.033 16.885 -11.088 1.00 73.31 H new ATOM 0 HG21 VAL A 41 -2.970 16.057 -8.269 1.00 74.43 H new ATOM 0 HG22 VAL A 41 -2.814 17.749 -8.796 1.00 74.43 H new ATOM 0 HG23 VAL A 41 -4.363 17.158 -8.149 1.00 74.43 H new ATOM 609 N ALA A 42 -3.936 19.721 -9.769 1.00 65.04 N ATOM 610 CA ALA A 42 -3.143 20.935 -9.619 1.00 14.33 C ATOM 611 C ALA A 42 -1.780 20.631 -9.007 1.00 74.23 C ATOM 612 O ALA A 42 -1.574 19.592 -8.380 1.00 3.53 O ATOM 613 CB ALA A 42 -3.891 21.951 -8.768 1.00 11.23 C ATOM 0 H ALA A 42 -4.619 19.568 -9.027 1.00 65.04 H new ATOM 0 HA ALA A 42 -2.979 21.357 -10.611 1.00 14.33 H new ATOM 0 HB1 ALA A 42 -3.288 22.853 -8.664 1.00 11.23 H new ATOM 0 HB2 ALA A 42 -4.837 22.201 -9.248 1.00 11.23 H new ATOM 0 HB3 ALA A 42 -4.084 21.528 -7.782 1.00 11.23 H new ATOM 619 N PRO A 43 -0.827 21.556 -9.193 1.00 71.11 N ATOM 620 CA PRO A 43 0.533 21.408 -8.666 1.00 73.04 C ATOM 621 C PRO A 43 0.582 21.522 -7.147 1.00 15.12 C ATOM 622 O PRO A 43 1.320 20.792 -6.484 1.00 12.42 O ATOM 623 CB PRO A 43 1.292 22.569 -9.314 1.00 50.03 C ATOM 624 CG PRO A 43 0.246 23.588 -9.608 1.00 2.14 C ATOM 625 CD PRO A 43 -1.004 22.818 -9.931 1.00 12.15 C ATOM 0 HA PRO A 43 0.953 20.427 -8.891 1.00 73.04 H new ATOM 0 HB2 PRO A 43 2.055 22.966 -8.644 1.00 50.03 H new ATOM 0 HB3 PRO A 43 1.801 22.251 -10.224 1.00 50.03 H new ATOM 0 HG2 PRO A 43 0.090 24.245 -8.752 1.00 2.14 H new ATOM 0 HG3 PRO A 43 0.542 24.220 -10.445 1.00 2.14 H new ATOM 0 HD2 PRO A 43 -1.899 23.350 -9.608 1.00 12.15 H new ATOM 0 HD3 PRO A 43 -1.105 22.646 -11.003 1.00 12.15 H new ATOM 630 N ARG A 44 -0.209 22.441 -6.601 1.00 62.54 N ATOM 631 CA ARG A 44 -0.254 22.649 -5.159 1.00 54.41 C ATOM 632 C ARG A 44 -0.610 21.355 -4.433 1.00 62.43 C ATOM 633 O ARG A 44 -0.273 21.176 -3.262 1.00 73.43 O ATOM 634 CB ARG A 44 -1.272 23.736 -4.812 1.00 14.42 C ATOM 635 CG ARG A 44 -1.059 24.355 -3.439 1.00 72.12 C ATOM 636 CD ARG A 44 -1.883 23.646 -2.376 1.00 24.22 C ATOM 637 NE ARG A 44 -3.221 24.217 -2.248 1.00 61.33 N ATOM 638 CZ ARG A 44 -3.990 24.057 -1.177 1.00 0.14 C ATOM 639 NH1 ARG A 44 -3.554 23.347 -0.145 1.00 1.43 N ATOM 640 NH2 ARG A 44 -5.196 24.607 -1.136 1.00 3.22 N ATOM 0 H ARG A 44 -0.826 23.052 -7.135 1.00 62.54 H new ATOM 0 HA ARG A 44 0.736 22.968 -4.832 1.00 54.41 H new ATOM 0 HB2 ARG A 44 -1.224 24.521 -5.567 1.00 14.42 H new ATOM 0 HB3 ARG A 44 -2.275 23.311 -4.858 1.00 14.42 H new ATOM 0 HG2 ARG A 44 -0.002 24.305 -3.176 1.00 72.12 H new ATOM 0 HG3 ARG A 44 -1.331 25.410 -3.468 1.00 72.12 H new ATOM 0 HD2 ARG A 44 -1.963 22.588 -2.626 1.00 24.22 H new ATOM 0 HD3 ARG A 44 -1.369 23.709 -1.417 1.00 24.22 H new ATOM 0 HE ARG A 44 -3.585 24.769 -3.024 1.00 61.33 H new ATOM 0 HH11 ARG A 44 -2.627 22.923 -0.173 1.00 1.43 H new ATOM 0 HH12 ARG A 44 -4.146 23.225 0.677 1.00 1.43 H new ATOM 0 HH21 ARG A 44 -5.534 25.154 -1.928 1.00 3.22 H new ATOM 0 HH22 ARG A 44 -5.785 24.483 -0.313 1.00 3.22 H new ATOM 651 N SER A 45 -1.291 20.455 -5.136 1.00 2.25 N ATOM 652 CA SER A 45 -1.696 19.179 -4.558 1.00 10.44 C ATOM 653 C SER A 45 -0.504 18.469 -3.923 1.00 51.04 C ATOM 654 O SER A 45 0.502 18.208 -4.584 1.00 4.11 O ATOM 655 CB SER A 45 -2.327 18.287 -5.628 1.00 43.24 C ATOM 656 OG SER A 45 -1.351 17.468 -6.248 1.00 63.11 O ATOM 0 H SER A 45 -1.574 20.586 -6.107 1.00 2.25 H new ATOM 0 HA SER A 45 -2.434 19.377 -3.781 1.00 10.44 H new ATOM 0 HB2 SER A 45 -3.098 17.662 -5.177 1.00 43.24 H new ATOM 0 HB3 SER A 45 -2.818 18.906 -6.379 1.00 43.24 H new ATOM 0 HG SER A 45 -0.458 17.826 -6.063 1.00 63.11 H new ATOM 661 N LYS A 46 -0.625 18.156 -2.638 1.00 5.43 N ATOM 662 CA LYS A 46 0.440 17.475 -1.912 1.00 73.43 C ATOM 663 C LYS A 46 0.345 15.964 -2.099 1.00 72.45 C ATOM 664 O LYS A 46 -0.731 15.379 -1.966 1.00 32.14 O ATOM 665 CB LYS A 46 0.372 17.819 -0.423 1.00 4.23 C ATOM 666 CG LYS A 46 1.681 17.592 0.315 1.00 55.41 C ATOM 667 CD LYS A 46 2.549 18.839 0.307 1.00 0.05 C ATOM 668 CE LYS A 46 3.429 18.913 1.546 1.00 64.25 C ATOM 669 NZ LYS A 46 2.775 19.672 2.647 1.00 44.22 N1+ ATOM 0 H LYS A 46 -1.451 18.363 -2.077 1.00 5.43 H new ATOM 0 HA LYS A 46 1.394 17.815 -2.314 1.00 73.43 H new ATOM 0 HB2 LYS A 46 0.079 18.863 -0.313 1.00 4.23 H new ATOM 0 HB3 LYS A 46 -0.408 17.218 0.045 1.00 4.23 H new ATOM 0 HG2 LYS A 46 1.473 17.299 1.344 1.00 55.41 H new ATOM 0 HG3 LYS A 46 2.223 16.767 -0.148 1.00 55.41 H new ATOM 0 HD2 LYS A 46 3.174 18.843 -0.586 1.00 0.05 H new ATOM 0 HD3 LYS A 46 1.915 19.724 0.256 1.00 0.05 H new ATOM 0 HE2 LYS A 46 3.660 17.904 1.888 1.00 64.25 H new ATOM 0 HE3 LYS A 46 4.376 19.388 1.291 1.00 64.25 H new ATOM 0 HZ1 LYS A 46 3.407 19.699 3.473 1.00 44.22 H new ATOM 0 HZ2 LYS A 46 2.577 20.643 2.330 1.00 44.22 H new ATOM 0 HZ3 LYS A 46 1.883 19.205 2.909 1.00 44.22 H new ATOM 679 N ILE A 47 1.475 15.338 -2.407 1.00 61.22 N ATOM 680 CA ILE A 47 1.518 13.894 -2.609 1.00 45.44 C ATOM 681 C ILE A 47 2.482 13.231 -1.632 1.00 62.40 C ATOM 682 O ILE A 47 3.335 13.892 -1.040 1.00 32.15 O ATOM 683 CB ILE A 47 1.939 13.540 -4.048 1.00 41.04 C ATOM 684 CG1 ILE A 47 1.345 14.543 -5.039 1.00 1.12 C ATOM 685 CG2 ILE A 47 1.504 12.124 -4.394 1.00 40.45 C ATOM 686 CD1 ILE A 47 -0.164 14.634 -4.975 1.00 61.21 C ATOM 0 H ILE A 47 2.373 15.807 -2.522 1.00 61.22 H new ATOM 0 HA ILE A 47 0.510 13.520 -2.431 1.00 45.44 H new ATOM 0 HB ILE A 47 3.026 13.592 -4.116 1.00 41.04 H new ATOM 0 HG12 ILE A 47 1.769 15.528 -4.845 1.00 1.12 H new ATOM 0 HG13 ILE A 47 1.642 14.262 -6.050 1.00 1.12 H new ATOM 0 HG21 ILE A 47 1.809 11.889 -5.414 1.00 40.45 H new ATOM 0 HG22 ILE A 47 1.971 11.421 -3.704 1.00 40.45 H new ATOM 0 HG23 ILE A 47 0.420 12.046 -4.312 1.00 40.45 H new ATOM 0 HD11 ILE A 47 -0.516 15.364 -5.704 1.00 61.21 H new ATOM 0 HD12 ILE A 47 -0.597 13.659 -5.199 1.00 61.21 H new ATOM 0 HD13 ILE A 47 -0.468 14.945 -3.975 1.00 61.21 H new ATOM 697 N SER A 48 2.340 11.919 -1.469 1.00 5.34 N ATOM 698 CA SER A 48 3.197 11.165 -0.561 1.00 50.22 C ATOM 699 C SER A 48 3.985 10.100 -1.317 1.00 42.12 C ATOM 700 O SER A 48 3.752 8.899 -1.174 1.00 2.41 O ATOM 701 CB SER A 48 2.360 10.511 0.540 1.00 54.44 C ATOM 702 OG SER A 48 1.392 9.633 -0.010 1.00 44.13 O ATOM 0 H SER A 48 1.640 11.357 -1.953 1.00 5.34 H new ATOM 0 HA SER A 48 3.903 11.860 -0.106 1.00 50.22 H new ATOM 0 HB2 SER A 48 3.012 9.960 1.218 1.00 54.44 H new ATOM 0 HB3 SER A 48 1.864 11.281 1.130 1.00 54.44 H new ATOM 0 HG SER A 48 0.622 9.575 0.594 1.00 44.13 H new ATOM 707 N PRO A 49 4.943 10.548 -2.143 1.00 54.21 N ATOM 708 CA PRO A 49 5.786 9.650 -2.938 1.00 50.50 C ATOM 709 C PRO A 49 6.763 8.858 -2.077 1.00 41.31 C ATOM 710 O PRO A 49 7.342 7.871 -2.529 1.00 73.41 O ATOM 711 CB PRO A 49 6.542 10.604 -3.866 1.00 40.14 C ATOM 712 CG PRO A 49 6.563 11.904 -3.139 1.00 14.04 C ATOM 713 CD PRO A 49 5.276 11.965 -2.364 1.00 13.51 C ATOM 0 HA PRO A 49 5.198 8.898 -3.464 1.00 50.50 H new ATOM 0 HB2 PRO A 49 7.552 10.245 -4.065 1.00 40.14 H new ATOM 0 HB3 PRO A 49 6.042 10.698 -4.830 1.00 40.14 H new ATOM 0 HG2 PRO A 49 7.423 11.965 -2.472 1.00 14.04 H new ATOM 0 HG3 PRO A 49 6.640 12.739 -3.835 1.00 14.04 H new ATOM 0 HD2 PRO A 49 5.399 12.500 -1.423 1.00 13.51 H new ATOM 0 HD3 PRO A 49 4.494 12.479 -2.923 1.00 13.51 H new ATOM 718 N GLN A 50 6.942 9.298 -0.836 1.00 15.24 N ATOM 719 CA GLN A 50 7.849 8.629 0.088 1.00 2.41 C ATOM 720 C GLN A 50 7.545 7.137 0.166 1.00 20.04 C ATOM 721 O GLN A 50 8.452 6.313 0.278 1.00 42.22 O ATOM 722 CB GLN A 50 7.747 9.256 1.481 1.00 61.34 C ATOM 723 CG GLN A 50 8.413 10.618 1.584 1.00 3.33 C ATOM 724 CD GLN A 50 7.448 11.761 1.337 1.00 62.33 C ATOM 725 OE1 GLN A 50 7.382 12.222 0.094 1.00 53.22 O flip ATOM 726 NE2 GLN A 50 6.768 12.223 2.254 1.00 51.25 N flip ATOM 0 H GLN A 50 6.471 10.115 -0.447 1.00 15.24 H new ATOM 0 HA GLN A 50 8.865 8.755 -0.286 1.00 2.41 H new ATOM 0 HB2 GLN A 50 6.695 9.354 1.751 1.00 61.34 H new ATOM 0 HB3 GLN A 50 8.201 8.583 2.208 1.00 61.34 H new ATOM 0 HG2 GLN A 50 8.854 10.728 2.575 1.00 3.33 H new ATOM 0 HG3 GLN A 50 9.229 10.674 0.863 1.00 3.33 H new ATOM 0 HE21 GLN A 50 6.851 11.838 3.195 1.00 51.25 H new ATOM 0 HE22 GLN A 50 6.122 12.991 2.073 1.00 51.25 H new ATOM 733 N GLY A 51 6.261 6.796 0.107 1.00 63.32 N ATOM 734 CA GLY A 51 5.861 5.402 0.173 1.00 52.21 C ATOM 735 C GLY A 51 6.201 4.640 -1.093 1.00 42.42 C ATOM 736 O GLY A 51 5.488 4.733 -2.092 1.00 52.53 O ATOM 0 H GLY A 51 5.492 7.459 0.015 1.00 63.32 H new ATOM 0 HA2 GLY A 51 6.351 4.926 1.022 1.00 52.21 H new ATOM 0 HA3 GLY A 51 4.787 5.343 0.351 1.00 52.21 H new ATOM 740 N TYR A 52 7.294 3.887 -1.051 1.00 71.23 N ATOM 741 CA TYR A 52 7.730 3.110 -2.205 1.00 71.24 C ATOM 742 C TYR A 52 7.326 1.645 -2.060 1.00 32.14 C ATOM 743 O TYR A 52 6.872 1.248 -0.989 1.00 21.54 O ATOM 744 CB TYR A 52 9.246 3.217 -2.376 1.00 32.11 C ATOM 745 CG TYR A 52 9.714 4.599 -2.772 1.00 10.25 C ATOM 746 CD1 TYR A 52 9.616 5.037 -4.087 1.00 25.14 C ATOM 747 CD2 TYR A 52 10.255 5.467 -1.830 1.00 14.50 C ATOM 748 CE1 TYR A 52 10.044 6.299 -4.453 1.00 35.10 C ATOM 749 CE2 TYR A 52 10.683 6.731 -2.187 1.00 33.11 C ATOM 750 CZ TYR A 52 10.576 7.142 -3.500 1.00 15.44 C ATOM 751 OH TYR A 52 11.002 8.400 -3.859 1.00 33.31 O ATOM 0 H TYR A 52 7.894 3.798 -0.231 1.00 71.23 H new ATOM 0 HA TYR A 52 7.242 3.518 -3.090 1.00 71.24 H new ATOM 0 HB2 TYR A 52 9.730 2.933 -1.442 1.00 32.11 H new ATOM 0 HB3 TYR A 52 9.569 2.502 -3.133 1.00 32.11 H new ATOM 0 HD1 TYR A 52 9.198 4.380 -4.836 1.00 25.14 H new ATOM 0 HD2 TYR A 52 10.342 5.148 -0.802 1.00 14.50 H new ATOM 0 HE1 TYR A 52 9.962 6.623 -5.480 1.00 35.10 H new ATOM 0 HE2 TYR A 52 11.099 7.394 -1.443 1.00 33.11 H new ATOM 0 HH TYR A 52 11.349 8.866 -3.070 1.00 33.31 H new HETATM 760 N NH2 A 53 7.499 0.883 -3.131 1.00 20.23 N TER 763 NH2 A 53