USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=12 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 28 HIS : no HD1:sc= 0 X(o=-0.14,f=-0.14) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.139 USER MOD Single : A 1 TYR N :NH3+ -141:sc= 1.46 (180deg=-0.136) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.84 X(o=-0.84,f=-0.52) USER MOD Single : A 7 ASN : amide:sc= -0.159 K(o=-0.16,f=-2!) USER MOD Single : A 9 GLN : amide:sc= -0.0247 X(o=-0.025,f=-0.025) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0996 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -160:sc= 1.42 USER MOD Single : A 24 GLN : amide:sc= -0.509 X(o=-0.51,f=-0.055) 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= -0.0747 K(o=-0.075,f=-1.7!) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.912 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 150:sc= -0.126 (180deg=-0.587) USER MOD Single : A 40 ASN : amide:sc= -0.692 K(o=-0.69,f=-3.4!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 52:sc= 0.486 USER MOD Single : A 50 GLN : amide:sc= -1.68 K(o=-1.7,f=-0.65) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 17.745 -2.775 -0.810 1.00 44.24 N1+ ATOM 2 CA TYR A 1 17.751 -2.891 -2.264 1.00 41.43 C ATOM 3 C TYR A 1 18.766 -3.934 -2.723 1.00 1.03 C ATOM 4 O TYR A 1 18.487 -4.739 -3.612 1.00 70.11 O ATOM 5 CB TYR A 1 18.070 -1.538 -2.903 1.00 52.33 C ATOM 6 CG TYR A 1 19.182 -0.786 -2.208 1.00 75.41 C ATOM 7 CD1 TYR A 1 18.920 0.021 -1.108 1.00 21.42 C ATOM 8 CD2 TYR A 1 20.496 -0.884 -2.651 1.00 30.35 C ATOM 9 CE1 TYR A 1 19.933 0.709 -0.470 1.00 13.32 C ATOM 10 CE2 TYR A 1 21.515 -0.199 -2.018 1.00 63.32 C ATOM 11 CZ TYR A 1 21.229 0.596 -0.929 1.00 14.21 C ATOM 12 OH TYR A 1 22.241 1.280 -0.295 1.00 73.31 O ATOM 0 H1 TYR A 1 16.768 -2.650 -0.476 1.00 44.24 H new ATOM 0 H2 TYR A 1 18.147 -3.638 -0.391 1.00 44.24 H new ATOM 0 H3 TYR A 1 18.316 -1.954 -0.525 1.00 44.24 H new ATOM 0 HA TYR A 1 16.759 -3.211 -2.582 1.00 41.43 H new ATOM 0 HB2 TYR A 1 18.345 -1.694 -3.946 1.00 52.33 H new ATOM 0 HB3 TYR A 1 17.170 -0.923 -2.900 1.00 52.33 H new ATOM 0 HD1 TYR A 1 17.907 0.112 -0.746 1.00 21.42 H new ATOM 0 HD2 TYR A 1 20.724 -1.506 -3.504 1.00 30.35 H new ATOM 0 HE1 TYR A 1 19.712 1.332 0.384 1.00 13.32 H new ATOM 0 HE2 TYR A 1 22.531 -0.286 -2.375 1.00 63.32 H new ATOM 0 HH TYR A 1 23.093 1.092 -0.741 1.00 73.31 H new ATOM 21 N ARG A 2 19.945 -3.915 -2.108 1.00 12.51 N ATOM 22 CA ARG A 2 21.001 -4.857 -2.453 1.00 24.14 C ATOM 23 C ARG A 2 21.857 -5.184 -1.232 1.00 34.31 C ATOM 24 O ARG A 2 22.208 -6.341 -1.001 1.00 53.23 O ATOM 25 CB ARG A 2 21.881 -4.286 -3.567 1.00 23.52 C ATOM 26 CG ARG A 2 22.427 -5.342 -4.513 1.00 62.53 C ATOM 27 CD ARG A 2 23.802 -5.825 -4.075 1.00 42.12 C ATOM 28 NE ARG A 2 23.723 -7.037 -3.265 1.00 21.03 N ATOM 29 CZ ARG A 2 24.767 -7.819 -3.009 1.00 15.41 C ATOM 30 NH1 ARG A 2 25.962 -7.516 -3.497 1.00 74.12 N ATOM 31 NH2 ARG A 2 24.616 -8.906 -2.263 1.00 53.11 N ATOM 0 H ARG A 2 20.192 -3.257 -1.369 1.00 12.51 H new ATOM 0 HA ARG A 2 20.532 -5.776 -2.805 1.00 24.14 H new ATOM 0 HB2 ARG A 2 21.303 -3.561 -4.140 1.00 23.52 H new ATOM 0 HB3 ARG A 2 22.715 -3.746 -3.119 1.00 23.52 H new ATOM 0 HG2 ARG A 2 21.739 -6.187 -4.553 1.00 62.53 H new ATOM 0 HG3 ARG A 2 22.488 -4.932 -5.521 1.00 62.53 H new ATOM 0 HD2 ARG A 2 24.416 -6.016 -4.955 1.00 42.12 H new ATOM 0 HD3 ARG A 2 24.298 -5.039 -3.505 1.00 42.12 H new ATOM 0 HE ARG A 2 22.818 -7.298 -2.874 1.00 21.03 H new ATOM 0 HH11 ARG A 2 26.082 -6.681 -4.070 1.00 74.12 H new ATOM 0 HH12 ARG A 2 26.761 -8.118 -3.299 1.00 74.12 H new ATOM 0 HH21 ARG A 2 23.698 -9.142 -1.886 1.00 53.11 H new ATOM 0 HH22 ARG A 2 25.418 -9.505 -2.067 1.00 53.11 H new ATOM 42 N GLN A 3 22.188 -4.158 -0.456 1.00 32.33 N ATOM 43 CA GLN A 3 23.002 -4.337 0.740 1.00 62.53 C ATOM 44 C GLN A 3 22.377 -5.367 1.676 1.00 63.31 C ATOM 45 O GLN A 3 22.956 -6.424 1.926 1.00 24.34 O ATOM 46 CB GLN A 3 23.173 -3.005 1.471 1.00 21.43 C ATOM 47 CG GLN A 3 23.651 -1.875 0.573 1.00 40.20 C ATOM 48 CD GLN A 3 24.325 -0.759 1.347 1.00 31.44 C ATOM 49 OE1 GLN A 3 23.895 -0.401 2.444 1.00 21.50 O ATOM 50 NE2 GLN A 3 25.389 -0.203 0.778 1.00 15.44 N ATOM 0 H GLN A 3 21.905 -3.194 -0.634 1.00 32.33 H new ATOM 0 HA GLN A 3 23.981 -4.702 0.430 1.00 62.53 H new ATOM 0 HB2 GLN A 3 22.221 -2.722 1.921 1.00 21.43 H new ATOM 0 HB3 GLN A 3 23.885 -3.136 2.286 1.00 21.43 H new ATOM 0 HG2 GLN A 3 24.348 -2.273 -0.165 1.00 40.20 H new ATOM 0 HG3 GLN A 3 22.802 -1.469 0.023 1.00 40.20 H new ATOM 0 HE21 GLN A 3 25.710 -0.531 -0.133 1.00 15.44 H new ATOM 0 HE22 GLN A 3 25.884 0.552 1.252 1.00 15.44 H new ATOM 57 N SER A 4 21.193 -5.052 2.188 1.00 21.23 N ATOM 58 CA SER A 4 20.491 -5.949 3.100 1.00 0.25 C ATOM 59 C SER A 4 19.701 -7.000 2.326 1.00 4.22 C ATOM 60 O SER A 4 19.645 -6.970 1.098 1.00 43.13 O ATOM 61 CB SER A 4 19.550 -5.153 4.007 1.00 65.11 C ATOM 62 OG SER A 4 19.606 -5.628 5.341 1.00 72.33 O ATOM 0 H SER A 4 20.699 -4.183 1.988 1.00 21.23 H new ATOM 0 HA SER A 4 21.234 -6.457 3.715 1.00 0.25 H new ATOM 0 HB2 SER A 4 19.821 -4.098 3.982 1.00 65.11 H new ATOM 0 HB3 SER A 4 18.529 -5.229 3.633 1.00 65.11 H new ATOM 0 HG SER A 4 18.997 -5.102 5.901 1.00 72.33 H new ATOM 67 N MET A 5 19.094 -7.929 3.056 1.00 60.40 N ATOM 68 CA MET A 5 18.307 -8.991 2.439 1.00 15.14 C ATOM 69 C MET A 5 16.814 -8.686 2.535 1.00 23.33 C ATOM 70 O MET A 5 16.166 -8.395 1.532 1.00 14.11 O ATOM 71 CB MET A 5 18.609 -10.333 3.107 1.00 35.14 C ATOM 72 CG MET A 5 19.938 -10.936 2.686 1.00 24.30 C ATOM 73 SD MET A 5 19.898 -11.608 1.013 1.00 25.42 S ATOM 74 CE MET A 5 21.620 -11.457 0.546 1.00 42.25 C ATOM 0 H MET A 5 19.131 -7.969 4.075 1.00 60.40 H new ATOM 0 HA MET A 5 18.582 -9.048 1.386 1.00 15.14 H new ATOM 0 HB2 MET A 5 18.606 -10.200 4.189 1.00 35.14 H new ATOM 0 HB3 MET A 5 17.810 -11.035 2.870 1.00 35.14 H new ATOM 0 HG2 MET A 5 20.714 -10.174 2.748 1.00 24.30 H new ATOM 0 HG3 MET A 5 20.211 -11.727 3.385 1.00 24.30 H new ATOM 0 HE1 MET A 5 21.756 -11.833 -0.468 1.00 42.25 H new ATOM 0 HE2 MET A 5 21.918 -10.409 0.588 1.00 42.25 H new ATOM 0 HE3 MET A 5 22.236 -12.037 1.234 1.00 42.25 H new ATOM 82 N ASN A 6 16.278 -8.756 3.749 1.00 74.03 N ATOM 83 CA ASN A 6 14.862 -8.489 3.976 1.00 61.24 C ATOM 84 C ASN A 6 14.594 -8.182 5.446 1.00 50.01 C ATOM 85 O ASN A 6 15.343 -8.605 6.325 1.00 64.52 O ATOM 86 CB ASN A 6 14.018 -9.685 3.531 1.00 63.13 C ATOM 87 CG ASN A 6 13.578 -9.576 2.083 1.00 33.44 C ATOM 88 OD1 ASN A 6 13.779 -10.497 1.291 1.00 33.34 O ATOM 89 ND2 ASN A 6 12.974 -8.447 1.732 1.00 23.35 N ATOM 0 H ASN A 6 16.802 -8.995 4.591 1.00 74.03 H new ATOM 0 HA ASN A 6 14.584 -7.616 3.385 1.00 61.24 H new ATOM 0 HB2 ASN A 6 14.592 -10.602 3.665 1.00 63.13 H new ATOM 0 HB3 ASN A 6 13.139 -9.763 4.170 1.00 63.13 H new ATOM 0 HD21 ASN A 6 12.655 -8.316 0.772 1.00 23.35 H new ATOM 0 HD22 ASN A 6 12.829 -7.710 2.422 1.00 23.35 H new ATOM 95 N ASN A 7 13.520 -7.443 5.704 1.00 50.11 N ATOM 96 CA ASN A 7 13.153 -7.080 7.068 1.00 3.32 C ATOM 97 C ASN A 7 12.956 -8.324 7.929 1.00 42.33 C ATOM 98 O ASN A 7 13.318 -8.341 9.105 1.00 64.30 O ATOM 99 CB ASN A 7 11.874 -6.239 7.068 1.00 41.35 C ATOM 100 CG ASN A 7 11.776 -5.334 8.280 1.00 62.11 C ATOM 101 OD1 ASN A 7 12.746 -5.159 9.018 1.00 70.14 O ATOM 102 ND2 ASN A 7 10.600 -4.755 8.492 1.00 21.14 N ATOM 0 H ASN A 7 12.889 -7.084 4.987 1.00 50.11 H new ATOM 0 HA ASN A 7 13.967 -6.492 7.492 1.00 3.32 H new ATOM 0 HB2 ASN A 7 11.841 -5.633 6.162 1.00 41.35 H new ATOM 0 HB3 ASN A 7 11.008 -6.900 7.041 1.00 41.35 H new ATOM 0 HD21 ASN A 7 10.473 -4.136 9.293 1.00 21.14 H new ATOM 0 HD22 ASN A 7 9.824 -4.929 7.854 1.00 21.14 H new ATOM 108 N PHE A 8 12.382 -9.363 7.334 1.00 73.32 N ATOM 109 CA PHE A 8 12.136 -10.612 8.046 1.00 65.04 C ATOM 110 C PHE A 8 12.197 -11.803 7.092 1.00 1.44 C ATOM 111 O PHE A 8 12.514 -11.650 5.913 1.00 71.30 O ATOM 112 CB PHE A 8 10.773 -10.569 8.740 1.00 72.30 C ATOM 113 CG PHE A 8 9.661 -10.100 7.847 1.00 74.23 C ATOM 114 CD1 PHE A 8 9.261 -10.859 6.758 1.00 33.32 C ATOM 115 CD2 PHE A 8 9.014 -8.900 8.096 1.00 42.00 C ATOM 116 CE1 PHE A 8 8.237 -10.430 5.936 1.00 72.14 C ATOM 117 CE2 PHE A 8 7.989 -8.466 7.276 1.00 21.20 C ATOM 118 CZ PHE A 8 7.601 -9.232 6.194 1.00 22.24 C ATOM 0 H PHE A 8 12.078 -9.366 6.360 1.00 73.32 H new ATOM 0 HA PHE A 8 12.915 -10.731 8.799 1.00 65.04 H new ATOM 0 HB2 PHE A 8 10.533 -11.564 9.114 1.00 72.30 H new ATOM 0 HB3 PHE A 8 10.836 -9.910 9.606 1.00 72.30 H new ATOM 0 HD1 PHE A 8 9.756 -11.796 6.550 1.00 33.32 H new ATOM 0 HD2 PHE A 8 9.314 -8.297 8.940 1.00 42.00 H new ATOM 0 HE1 PHE A 8 7.934 -11.032 5.092 1.00 72.14 H new ATOM 0 HE2 PHE A 8 7.492 -7.529 7.481 1.00 21.20 H new ATOM 0 HZ PHE A 8 6.802 -8.894 5.551 1.00 22.24 H new ATOM 127 N GLN A 9 11.890 -12.986 7.613 1.00 43.12 N ATOM 128 CA GLN A 9 11.911 -14.202 6.809 1.00 64.12 C ATOM 129 C GLN A 9 10.731 -14.237 5.843 1.00 32.54 C ATOM 130 O GLN A 9 10.907 -14.158 4.629 1.00 11.45 O ATOM 131 CB GLN A 9 11.882 -15.437 7.713 1.00 64.04 C ATOM 132 CG GLN A 9 12.749 -15.301 8.954 1.00 35.34 C ATOM 133 CD GLN A 9 14.177 -14.908 8.631 1.00 54.23 C ATOM 134 OE1 GLN A 9 14.661 -13.865 9.069 1.00 2.13 O ATOM 135 NE2 GLN A 9 14.860 -15.744 7.858 1.00 70.42 N ATOM 0 H GLN A 9 11.624 -13.128 8.587 1.00 43.12 H new ATOM 0 HA GLN A 9 12.833 -14.207 6.228 1.00 64.12 H new ATOM 0 HB2 GLN A 9 10.853 -15.630 8.018 1.00 64.04 H new ATOM 0 HB3 GLN A 9 12.213 -16.304 7.141 1.00 64.04 H new ATOM 0 HG2 GLN A 9 12.312 -14.554 9.617 1.00 35.34 H new ATOM 0 HG3 GLN A 9 12.751 -16.247 9.496 1.00 35.34 H new ATOM 0 HE21 GLN A 9 14.419 -16.598 7.517 1.00 70.42 H new ATOM 0 HE22 GLN A 9 15.825 -15.532 7.606 1.00 70.42 H new ATOM 142 N GLY A 10 9.526 -14.357 6.394 1.00 31.01 N ATOM 143 CA GLY A 10 8.334 -14.401 5.567 1.00 5.00 C ATOM 144 C GLY A 10 7.063 -14.509 6.386 1.00 25.44 C ATOM 145 O GLY A 10 6.499 -15.594 6.530 1.00 41.24 O ATOM 0 H GLY A 10 9.355 -14.424 7.397 1.00 31.01 H new ATOM 0 HA2 GLY A 10 8.290 -13.503 4.951 1.00 5.00 H new ATOM 0 HA3 GLY A 10 8.398 -15.251 4.888 1.00 5.00 H new ATOM 149 N LEU A 11 6.613 -13.382 6.927 1.00 55.13 N ATOM 150 CA LEU A 11 5.401 -13.355 7.738 1.00 72.11 C ATOM 151 C LEU A 11 4.304 -12.547 7.052 1.00 43.53 C ATOM 152 O LEU A 11 3.166 -13.001 6.935 1.00 60.14 O ATOM 153 CB LEU A 11 5.700 -12.762 9.116 1.00 15.03 C ATOM 154 CG LEU A 11 6.773 -11.674 9.161 1.00 3.30 C ATOM 155 CD1 LEU A 11 6.353 -10.547 10.091 1.00 32.14 C ATOM 156 CD2 LEU A 11 8.109 -12.259 9.598 1.00 54.03 C ATOM 0 H LEU A 11 7.069 -12.476 6.819 1.00 55.13 H new ATOM 0 HA LEU A 11 5.051 -14.380 7.858 1.00 72.11 H new ATOM 0 HB2 LEU A 11 4.776 -12.349 9.520 1.00 15.03 H new ATOM 0 HB3 LEU A 11 6.004 -13.572 9.779 1.00 15.03 H new ATOM 0 HG LEU A 11 6.889 -11.265 8.158 1.00 3.30 H new ATOM 0 HD11 LEU A 11 7.130 -9.782 10.110 1.00 32.14 H new ATOM 0 HD12 LEU A 11 5.421 -10.109 9.734 1.00 32.14 H new ATOM 0 HD13 LEU A 11 6.207 -10.941 11.097 1.00 32.14 H new ATOM 0 HD21 LEU A 11 8.861 -11.470 9.624 1.00 54.03 H new ATOM 0 HD22 LEU A 11 8.007 -12.696 10.591 1.00 54.03 H new ATOM 0 HD23 LEU A 11 8.417 -13.030 8.892 1.00 54.03 H new ATOM 167 N ARG A 12 4.655 -11.348 6.598 1.00 25.02 N ATOM 168 CA ARG A 12 3.701 -10.478 5.923 1.00 41.24 C ATOM 169 C ARG A 12 3.850 -10.581 4.407 1.00 4.44 C ATOM 170 O ARG A 12 3.227 -9.827 3.660 1.00 75.34 O ATOM 171 CB ARG A 12 3.898 -9.027 6.367 1.00 41.05 C ATOM 172 CG ARG A 12 3.445 -8.761 7.793 1.00 2.41 C ATOM 173 CD ARG A 12 3.320 -7.270 8.069 1.00 54.20 C ATOM 174 NE ARG A 12 2.019 -6.746 7.660 1.00 4.31 N ATOM 175 CZ ARG A 12 1.734 -5.449 7.604 1.00 63.44 C ATOM 176 NH1 ARG A 12 2.653 -4.551 7.929 1.00 31.22 N ATOM 177 NH2 ARG A 12 0.528 -5.050 7.223 1.00 61.23 N ATOM 0 H ARG A 12 5.593 -10.958 6.686 1.00 25.02 H new ATOM 0 HA ARG A 12 2.697 -10.801 6.196 1.00 41.24 H new ATOM 0 HB2 ARG A 12 4.953 -8.768 6.275 1.00 41.05 H new ATOM 0 HB3 ARG A 12 3.349 -8.371 5.692 1.00 41.05 H new ATOM 0 HG2 ARG A 12 2.485 -9.246 7.967 1.00 2.41 H new ATOM 0 HG3 ARG A 12 4.157 -9.203 8.490 1.00 2.41 H new ATOM 0 HD2 ARG A 12 3.468 -7.084 9.133 1.00 54.20 H new ATOM 0 HD3 ARG A 12 4.109 -6.736 7.540 1.00 54.20 H new ATOM 0 HE ARG A 12 1.290 -7.412 7.404 1.00 4.31 H new ATOM 0 HH11 ARG A 12 3.581 -4.855 8.223 1.00 31.22 H new ATOM 0 HH12 ARG A 12 2.432 -3.556 7.885 1.00 31.22 H new ATOM 0 HH21 ARG A 12 -0.182 -5.739 6.973 1.00 61.23 H new ATOM 0 HH22 ARG A 12 0.310 -4.054 7.180 1.00 61.23 H new ATOM 188 N SER A 13 4.680 -11.518 3.961 1.00 21.42 N ATOM 189 CA SER A 13 4.915 -11.717 2.536 1.00 72.12 C ATOM 190 C SER A 13 3.606 -12.008 1.806 1.00 44.11 C ATOM 191 O SER A 13 3.078 -11.155 1.092 1.00 70.33 O ATOM 192 CB SER A 13 5.901 -12.865 2.315 1.00 54.13 C ATOM 193 OG SER A 13 5.675 -13.499 1.068 1.00 55.45 O ATOM 0 H SER A 13 5.201 -12.152 4.567 1.00 21.42 H new ATOM 0 HA SER A 13 5.341 -10.799 2.131 1.00 72.12 H new ATOM 0 HB2 SER A 13 6.922 -12.484 2.353 1.00 54.13 H new ATOM 0 HB3 SER A 13 5.802 -13.593 3.120 1.00 54.13 H new ATOM 0 HG SER A 13 6.319 -14.228 0.950 1.00 55.45 H new ATOM 198 N PHE A 14 3.089 -13.218 1.991 1.00 64.11 N ATOM 199 CA PHE A 14 1.844 -13.623 1.350 1.00 42.40 C ATOM 200 C PHE A 14 1.487 -15.061 1.715 1.00 3.42 C ATOM 201 O PHE A 14 2.363 -15.913 1.857 1.00 1.33 O ATOM 202 CB PHE A 14 1.959 -13.484 -0.170 1.00 32.31 C ATOM 203 CG PHE A 14 0.839 -14.147 -0.919 1.00 52.04 C ATOM 204 CD1 PHE A 14 0.753 -15.529 -0.984 1.00 24.33 C ATOM 205 CD2 PHE A 14 -0.130 -13.390 -1.558 1.00 3.11 C ATOM 206 CE1 PHE A 14 -0.276 -16.142 -1.672 1.00 43.43 C ATOM 207 CE2 PHE A 14 -1.161 -13.996 -2.249 1.00 33.22 C ATOM 208 CZ PHE A 14 -1.235 -15.375 -2.305 1.00 1.11 C ATOM 0 H PHE A 14 3.513 -13.935 2.580 1.00 64.11 H new ATOM 0 HA PHE A 14 1.050 -12.968 1.709 1.00 42.40 H new ATOM 0 HB2 PHE A 14 1.982 -12.426 -0.429 1.00 32.31 H new ATOM 0 HB3 PHE A 14 2.907 -13.913 -0.495 1.00 32.31 H new ATOM 0 HD1 PHE A 14 1.500 -16.134 -0.491 1.00 24.33 H new ATOM 0 HD2 PHE A 14 -0.078 -12.312 -1.515 1.00 3.11 H new ATOM 0 HE1 PHE A 14 -0.331 -17.220 -1.715 1.00 43.43 H new ATOM 0 HE2 PHE A 14 -1.908 -13.393 -2.745 1.00 33.22 H new ATOM 0 HZ PHE A 14 -2.041 -15.852 -2.843 1.00 1.11 H new ATOM 217 N GLY A 15 0.192 -15.323 1.865 1.00 21.25 N ATOM 218 CA GLY A 15 -0.259 -16.658 2.214 1.00 43.34 C ATOM 219 C GLY A 15 -1.745 -16.846 1.984 1.00 52.45 C ATOM 220 O GLY A 15 -2.364 -17.736 2.566 1.00 20.14 O ATOM 0 H GLY A 15 -0.552 -14.635 1.751 1.00 21.25 H new ATOM 0 HA2 GLY A 15 0.292 -17.390 1.624 1.00 43.34 H new ATOM 0 HA3 GLY A 15 -0.029 -16.854 3.261 1.00 43.34 H new ATOM 224 N CYS A 16 -2.321 -16.004 1.130 1.00 33.54 N ATOM 225 CA CYS A 16 -3.745 -16.080 0.826 1.00 2.41 C ATOM 226 C CYS A 16 -4.018 -15.636 -0.608 1.00 72.24 C ATOM 227 O CYS A 16 -3.721 -14.503 -0.986 1.00 41.11 O ATOM 228 CB CYS A 16 -4.543 -15.211 1.801 1.00 54.31 C ATOM 229 SG CYS A 16 -3.613 -13.795 2.468 1.00 71.11 S ATOM 0 H CYS A 16 -1.823 -15.262 0.637 1.00 33.54 H new ATOM 0 HA CYS A 16 -4.060 -17.118 0.933 1.00 2.41 H new ATOM 0 HB2 CYS A 16 -5.434 -14.840 1.295 1.00 54.31 H new ATOM 0 HB3 CYS A 16 -4.882 -15.832 2.630 1.00 54.31 H new ATOM 233 N ARG A 17 -4.587 -16.538 -1.403 1.00 13.14 N ATOM 234 CA ARG A 17 -4.899 -16.241 -2.795 1.00 74.00 C ATOM 235 C ARG A 17 -5.902 -15.095 -2.894 1.00 52.42 C ATOM 236 O ARG A 17 -5.586 -14.023 -3.411 1.00 15.33 O ATOM 237 CB ARG A 17 -5.459 -17.484 -3.491 1.00 1.52 C ATOM 238 CG ARG A 17 -4.908 -17.696 -4.891 1.00 54.34 C ATOM 239 CD ARG A 17 -5.253 -16.532 -5.808 1.00 72.11 C ATOM 240 NE ARG A 17 -5.527 -16.974 -7.173 1.00 3.44 N ATOM 241 CZ ARG A 17 -4.577 -17.244 -8.062 1.00 31.23 C ATOM 242 NH1 ARG A 17 -3.300 -17.119 -7.731 1.00 33.22 N ATOM 243 NH2 ARG A 17 -4.906 -17.640 -9.285 1.00 44.30 N ATOM 0 H ARG A 17 -4.841 -17.480 -1.106 1.00 13.14 H new ATOM 0 HA ARG A 17 -3.977 -15.939 -3.292 1.00 74.00 H new ATOM 0 HB2 ARG A 17 -5.235 -18.362 -2.885 1.00 1.52 H new ATOM 0 HB3 ARG A 17 -6.545 -17.402 -3.545 1.00 1.52 H new ATOM 0 HG2 ARG A 17 -3.826 -17.814 -4.843 1.00 54.34 H new ATOM 0 HG3 ARG A 17 -5.312 -18.620 -5.306 1.00 54.34 H new ATOM 0 HD2 ARG A 17 -6.124 -16.007 -5.415 1.00 72.11 H new ATOM 0 HD3 ARG A 17 -4.428 -15.820 -5.816 1.00 72.11 H new ATOM 0 HE ARG A 17 -6.500 -17.081 -7.459 1.00 3.44 H new ATOM 0 HH11 ARG A 17 -3.044 -16.815 -6.792 1.00 33.22 H new ATOM 0 HH12 ARG A 17 -2.573 -17.327 -8.416 1.00 33.22 H new ATOM 0 HH21 ARG A 17 -5.888 -17.737 -9.543 1.00 44.30 H new ATOM 0 HH22 ARG A 17 -4.177 -17.847 -9.967 1.00 44.30 H new ATOM 254 N PHE A 18 -7.113 -15.329 -2.396 1.00 64.01 N ATOM 255 CA PHE A 18 -8.162 -14.317 -2.431 1.00 2.10 C ATOM 256 C PHE A 18 -8.843 -14.194 -1.070 1.00 43.11 C ATOM 257 O PHE A 18 -8.999 -15.179 -0.351 1.00 73.03 O ATOM 258 CB PHE A 18 -9.197 -14.662 -3.502 1.00 55.44 C ATOM 259 CG PHE A 18 -8.845 -14.140 -4.867 1.00 34.43 C ATOM 260 CD1 PHE A 18 -8.622 -12.788 -5.069 1.00 74.32 C ATOM 261 CD2 PHE A 18 -8.739 -15.003 -5.946 1.00 0.00 C ATOM 262 CE1 PHE A 18 -8.298 -12.305 -6.323 1.00 5.31 C ATOM 263 CE2 PHE A 18 -8.414 -14.525 -7.202 1.00 70.41 C ATOM 264 CZ PHE A 18 -8.195 -13.175 -7.391 1.00 4.23 C ATOM 0 H PHE A 18 -7.391 -16.210 -1.964 1.00 64.01 H new ATOM 0 HA PHE A 18 -7.702 -13.360 -2.676 1.00 2.10 H new ATOM 0 HB2 PHE A 18 -9.308 -15.745 -3.553 1.00 55.44 H new ATOM 0 HB3 PHE A 18 -10.164 -14.257 -3.205 1.00 55.44 H new ATOM 0 HD1 PHE A 18 -8.702 -12.104 -4.237 1.00 74.32 H new ATOM 0 HD2 PHE A 18 -8.912 -16.060 -5.804 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.126 -11.249 -6.468 1.00 5.31 H new ATOM 0 HE2 PHE A 18 -8.331 -15.207 -8.035 1.00 70.41 H new ATOM 0 HZ PHE A 18 -7.944 -12.800 -8.372 1.00 4.23 H new ATOM 273 N GLY A 19 -9.244 -12.974 -0.725 1.00 32.34 N ATOM 274 CA GLY A 19 -9.902 -12.743 0.548 1.00 54.11 C ATOM 275 C GLY A 19 -9.194 -11.697 1.386 1.00 72.33 C ATOM 276 O GLY A 19 -9.197 -10.513 1.049 1.00 21.02 O ATOM 0 H GLY A 19 -9.125 -12.142 -1.304 1.00 32.34 H new ATOM 0 HA2 GLY A 19 -10.930 -12.427 0.370 1.00 54.11 H new ATOM 0 HA3 GLY A 19 -9.949 -13.679 1.104 1.00 54.11 H new ATOM 280 N THR A 20 -8.584 -12.136 2.483 1.00 2.50 N ATOM 281 CA THR A 20 -7.870 -11.229 3.373 1.00 2.34 C ATOM 282 C THR A 20 -6.759 -10.493 2.634 1.00 12.50 C ATOM 283 O THR A 20 -6.446 -9.344 2.946 1.00 3.24 O ATOM 284 CB THR A 20 -7.262 -11.982 4.571 1.00 21.24 C ATOM 285 OG1 THR A 20 -6.364 -11.124 5.285 1.00 14.44 O ATOM 286 CG2 THR A 20 -6.521 -13.227 4.108 1.00 22.43 C ATOM 0 H THR A 20 -8.570 -13.113 2.776 1.00 2.50 H new ATOM 0 HA THR A 20 -8.599 -10.506 3.739 1.00 2.34 H new ATOM 0 HB THR A 20 -8.075 -12.286 5.231 1.00 21.24 H new ATOM 0 HG1 THR A 20 -5.983 -11.610 6.046 1.00 14.44 H new ATOM 0 HG21 THR A 20 -6.100 -13.742 4.971 1.00 22.43 H new ATOM 0 HG22 THR A 20 -7.213 -13.891 3.591 1.00 22.43 H new ATOM 0 HG23 THR A 20 -5.718 -12.941 3.429 1.00 22.43 H new ATOM 294 N CYS A 21 -6.166 -11.161 1.650 1.00 3.12 N ATOM 295 CA CYS A 21 -5.090 -10.570 0.865 1.00 65.33 C ATOM 296 C CYS A 21 -5.068 -11.147 -0.548 1.00 2.21 C ATOM 297 O CYS A 21 -5.393 -12.316 -0.760 1.00 45.21 O ATOM 298 CB CYS A 21 -3.742 -10.811 1.546 1.00 23.43 C ATOM 299 SG CYS A 21 -3.045 -12.469 1.253 1.00 52.32 S ATOM 0 H CYS A 21 -6.413 -12.112 1.378 1.00 3.12 H new ATOM 0 HA CYS A 21 -5.269 -9.497 0.799 1.00 65.33 H new ATOM 0 HB2 CYS A 21 -3.031 -10.063 1.195 1.00 23.43 H new ATOM 0 HB3 CYS A 21 -3.858 -10.662 2.620 1.00 23.43 H new ATOM 303 N THR A 22 -4.682 -10.319 -1.513 1.00 42.33 N ATOM 304 CA THR A 22 -4.618 -10.744 -2.906 1.00 72.21 C ATOM 305 C THR A 22 -4.063 -9.637 -3.795 1.00 53.33 C ATOM 306 O THR A 22 -3.786 -8.532 -3.328 1.00 31.33 O ATOM 307 CB THR A 22 -6.005 -11.162 -3.430 1.00 43.13 C ATOM 308 OG1 THR A 22 -5.875 -11.799 -4.706 1.00 23.02 O ATOM 309 CG2 THR A 22 -6.923 -9.955 -3.551 1.00 71.24 C ATOM 0 H THR A 22 -4.409 -9.349 -1.355 1.00 42.33 H new ATOM 0 HA THR A 22 -3.949 -11.604 -2.943 1.00 72.21 H new ATOM 0 HB THR A 22 -6.443 -11.862 -2.718 1.00 43.13 H new ATOM 0 HG1 THR A 22 -6.738 -11.782 -5.169 1.00 23.02 H new ATOM 0 HG21 THR A 22 -7.897 -10.274 -3.923 1.00 71.24 H new ATOM 0 HG22 THR A 22 -7.043 -9.490 -2.573 1.00 71.24 H new ATOM 0 HG23 THR A 22 -6.488 -9.235 -4.244 1.00 71.24 H new ATOM 317 N VAL A 23 -3.905 -9.939 -5.080 1.00 40.40 N ATOM 318 CA VAL A 23 -3.386 -8.968 -6.036 1.00 22.44 C ATOM 319 C VAL A 23 -4.152 -7.652 -5.953 1.00 55.33 C ATOM 320 O VAL A 23 -3.591 -6.581 -6.182 1.00 73.14 O ATOM 321 CB VAL A 23 -3.461 -9.504 -7.477 1.00 63.02 C ATOM 322 CG1 VAL A 23 -2.768 -10.854 -7.582 1.00 5.31 C ATOM 323 CG2 VAL A 23 -4.908 -9.601 -7.934 1.00 41.53 C ATOM 0 H VAL A 23 -4.129 -10.849 -5.483 1.00 40.40 H new ATOM 0 HA VAL A 23 -2.342 -8.794 -5.776 1.00 22.44 H new ATOM 0 HB VAL A 23 -2.943 -8.805 -8.134 1.00 63.02 H new ATOM 0 HG11 VAL A 23 -2.831 -11.217 -8.608 1.00 5.31 H new ATOM 0 HG12 VAL A 23 -1.721 -10.748 -7.299 1.00 5.31 H new ATOM 0 HG13 VAL A 23 -3.254 -11.566 -6.915 1.00 5.31 H new ATOM 0 HG21 VAL A 23 -4.942 -9.982 -8.955 1.00 41.53 H new ATOM 0 HG22 VAL A 23 -5.453 -10.278 -7.276 1.00 41.53 H new ATOM 0 HG23 VAL A 23 -5.367 -8.613 -7.899 1.00 41.53 H new ATOM 333 N GLN A 24 -5.436 -7.742 -5.624 1.00 54.31 N ATOM 334 CA GLN A 24 -6.280 -6.558 -5.512 1.00 42.24 C ATOM 335 C GLN A 24 -5.871 -5.710 -4.313 1.00 42.50 C ATOM 336 O GLN A 24 -5.422 -4.573 -4.467 1.00 71.33 O ATOM 337 CB GLN A 24 -7.750 -6.963 -5.387 1.00 62.12 C ATOM 338 CG GLN A 24 -8.477 -7.033 -6.720 1.00 54.35 C ATOM 339 CD GLN A 24 -9.663 -7.978 -6.690 1.00 20.23 C ATOM 340 OE1 GLN A 24 -10.773 -7.611 -7.076 1.00 75.23 O ATOM 341 NE2 GLN A 24 -9.433 -9.202 -6.228 1.00 14.42 N ATOM 0 H GLN A 24 -5.915 -8.622 -5.430 1.00 54.31 H new ATOM 0 HA GLN A 24 -6.150 -5.963 -6.416 1.00 42.24 H new ATOM 0 HB2 GLN A 24 -7.810 -7.935 -4.898 1.00 62.12 H new ATOM 0 HB3 GLN A 24 -8.261 -6.249 -4.741 1.00 62.12 H new ATOM 0 HG2 GLN A 24 -8.819 -6.035 -6.996 1.00 54.35 H new ATOM 0 HG3 GLN A 24 -7.780 -7.356 -7.493 1.00 54.35 H new ATOM 0 HE21 GLN A 24 -8.497 -9.463 -5.919 1.00 14.42 H new ATOM 0 HE22 GLN A 24 -10.193 -9.881 -6.183 1.00 14.42 H new ATOM 348 N LYS A 25 -6.029 -6.267 -3.118 1.00 31.52 N ATOM 349 CA LYS A 25 -5.675 -5.564 -1.891 1.00 52.21 C ATOM 350 C LYS A 25 -4.245 -5.038 -1.959 1.00 11.12 C ATOM 351 O LYS A 25 -3.919 -4.016 -1.352 1.00 41.42 O ATOM 352 CB LYS A 25 -5.832 -6.490 -0.683 1.00 55.22 C ATOM 353 CG LYS A 25 -7.265 -6.608 -0.189 1.00 64.33 C ATOM 354 CD LYS A 25 -8.159 -7.264 -1.227 1.00 73.33 C ATOM 355 CE LYS A 25 -9.512 -7.637 -0.640 1.00 34.23 C ATOM 356 NZ LYS A 25 -10.364 -6.439 -0.403 1.00 63.11 N1+ ATOM 0 H LYS A 25 -6.401 -7.206 -2.973 1.00 31.52 H new ATOM 0 HA LYS A 25 -6.351 -4.716 -1.780 1.00 52.21 H new ATOM 0 HB2 LYS A 25 -5.464 -7.482 -0.946 1.00 55.22 H new ATOM 0 HB3 LYS A 25 -5.205 -6.123 0.130 1.00 55.22 H new ATOM 0 HG2 LYS A 25 -7.287 -7.191 0.732 1.00 64.33 H new ATOM 0 HG3 LYS A 25 -7.651 -5.617 0.051 1.00 64.33 H new ATOM 0 HD2 LYS A 25 -8.301 -6.585 -2.068 1.00 73.33 H new ATOM 0 HD3 LYS A 25 -7.671 -8.157 -1.617 1.00 73.33 H new ATOM 0 HE2 LYS A 25 -10.026 -8.320 -1.317 1.00 34.23 H new ATOM 0 HE3 LYS A 25 -9.366 -8.170 0.299 1.00 34.23 H new ATOM 0 HZ1 LYS A 25 -11.277 -6.736 -0.003 1.00 63.11 H new ATOM 0 HZ2 LYS A 25 -9.886 -5.799 0.263 1.00 63.11 H new ATOM 0 HZ3 LYS A 25 -10.525 -5.944 -1.303 1.00 63.11 H new ATOM 366 N LEU A 26 -3.396 -5.740 -2.700 1.00 21.24 N ATOM 367 CA LEU A 26 -2.000 -5.343 -2.848 1.00 12.11 C ATOM 368 C LEU A 26 -1.862 -4.198 -3.847 1.00 73.22 C ATOM 369 O LEU A 26 -1.237 -3.180 -3.557 1.00 11.44 O ATOM 370 CB LEU A 26 -1.155 -6.535 -3.301 1.00 1.20 C ATOM 371 CG LEU A 26 0.290 -6.223 -3.695 1.00 34.42 C ATOM 372 CD1 LEU A 26 1.112 -5.865 -2.466 1.00 73.50 C ATOM 373 CD2 LEU A 26 0.909 -7.403 -4.428 1.00 72.42 C ATOM 0 H LEU A 26 -3.649 -6.587 -3.208 1.00 21.24 H new ATOM 0 HA LEU A 26 -1.641 -4.999 -1.878 1.00 12.11 H new ATOM 0 HB2 LEU A 26 -1.140 -7.271 -2.497 1.00 1.20 H new ATOM 0 HB3 LEU A 26 -1.650 -7.003 -4.152 1.00 1.20 H new ATOM 0 HG LEU A 26 0.287 -5.365 -4.367 1.00 34.42 H new ATOM 0 HD11 LEU A 26 2.137 -5.646 -2.765 1.00 73.50 H new ATOM 0 HD12 LEU A 26 0.680 -4.989 -1.982 1.00 73.50 H new ATOM 0 HD13 LEU A 26 1.108 -6.703 -1.769 1.00 73.50 H new ATOM 0 HD21 LEU A 26 1.937 -7.163 -4.701 1.00 72.42 H new ATOM 0 HD22 LEU A 26 0.900 -8.279 -3.780 1.00 72.42 H new ATOM 0 HD23 LEU A 26 0.334 -7.613 -5.330 1.00 72.42 H new ATOM 384 N ALA A 27 -2.454 -4.374 -5.025 1.00 0.20 N ATOM 385 CA ALA A 27 -2.401 -3.354 -6.065 1.00 74.55 C ATOM 386 C ALA A 27 -2.979 -2.034 -5.569 1.00 5.24 C ATOM 387 O ALA A 27 -2.706 -0.974 -6.135 1.00 41.31 O ATOM 388 CB ALA A 27 -3.146 -3.826 -7.305 1.00 13.33 C ATOM 0 H ALA A 27 -2.975 -5.212 -5.282 1.00 0.20 H new ATOM 0 HA ALA A 27 -1.355 -3.188 -6.324 1.00 74.55 H new ATOM 0 HB1 ALA A 27 -3.098 -3.055 -8.074 1.00 13.33 H new ATOM 0 HB2 ALA A 27 -2.686 -4.740 -7.680 1.00 13.33 H new ATOM 0 HB3 ALA A 27 -4.188 -4.021 -7.051 1.00 13.33 H new ATOM 394 N HIS A 28 -3.778 -2.103 -4.509 1.00 4.12 N ATOM 395 CA HIS A 28 -4.393 -0.911 -3.936 1.00 70.22 C ATOM 396 C HIS A 28 -3.345 0.161 -3.653 1.00 63.55 C ATOM 397 O HIS A 28 -3.643 1.354 -3.670 1.00 74.24 O ATOM 398 CB HIS A 28 -5.139 -1.264 -2.649 1.00 63.33 C ATOM 399 CG HIS A 28 -6.606 -0.970 -2.707 1.00 10.12 C ATOM 400 ND1 HIS A 28 -7.184 0.103 -2.060 1.00 71.44 N ATOM 401 CD2 HIS A 28 -7.614 -1.613 -3.340 1.00 75.44 C ATOM 402 CE1 HIS A 28 -8.484 0.105 -2.292 1.00 75.45 C ATOM 403 NE2 HIS A 28 -8.771 -0.926 -3.067 1.00 34.22 N ATOM 0 H HIS A 28 -4.015 -2.972 -4.030 1.00 4.12 H new ATOM 0 HA HIS A 28 -5.103 -0.516 -4.662 1.00 70.22 H new ATOM 0 HB2 HIS A 28 -4.997 -2.324 -2.436 1.00 63.33 H new ATOM 0 HB3 HIS A 28 -4.698 -0.710 -1.820 1.00 63.33 H new ATOM 0 HD2 HIS A 28 -7.525 -2.502 -3.947 1.00 75.44 H new ATOM 0 HE1 HIS A 28 -9.192 0.827 -1.913 1.00 75.45 H new ATOM 0 HE2 HIS A 28 -9.701 -1.172 -3.407 1.00 34.22 H new ATOM 410 N GLN A 29 -2.116 -0.275 -3.392 1.00 30.04 N ATOM 411 CA GLN A 29 -1.024 0.647 -3.104 1.00 0.22 C ATOM 412 C GLN A 29 -0.149 0.855 -4.334 1.00 44.23 C ATOM 413 O GLN A 29 0.578 1.846 -4.431 1.00 34.55 O ATOM 414 CB GLN A 29 -0.178 0.121 -1.943 1.00 3.11 C ATOM 415 CG GLN A 29 0.450 -1.236 -2.214 1.00 72.21 C ATOM 416 CD GLN A 29 1.784 -1.413 -1.516 1.00 42.35 C ATOM 417 OE1 GLN A 29 2.842 -1.302 -2.136 1.00 52.23 O ATOM 418 NE2 GLN A 29 1.741 -1.689 -0.218 1.00 1.41 N ATOM 0 H GLN A 29 -1.852 -1.260 -3.374 1.00 30.04 H new ATOM 0 HA GLN A 29 -1.456 1.607 -2.823 1.00 0.22 H new ATOM 0 HB2 GLN A 29 0.611 0.840 -1.725 1.00 3.11 H new ATOM 0 HB3 GLN A 29 -0.802 0.052 -1.052 1.00 3.11 H new ATOM 0 HG2 GLN A 29 -0.233 -2.020 -1.887 1.00 72.21 H new ATOM 0 HG3 GLN A 29 0.587 -1.360 -3.288 1.00 72.21 H new ATOM 0 HE21 GLN A 29 0.842 -1.772 0.256 1.00 1.41 H new ATOM 0 HE22 GLN A 29 2.607 -1.818 0.305 1.00 1.41 H new ATOM 425 N ILE A 30 -0.221 -0.084 -5.272 1.00 13.41 N ATOM 426 CA ILE A 30 0.565 -0.001 -6.497 1.00 33.54 C ATOM 427 C ILE A 30 0.333 1.325 -7.212 1.00 71.20 C ATOM 428 O ILE A 30 1.238 1.867 -7.848 1.00 75.20 O ATOM 429 CB ILE A 30 0.230 -1.156 -7.459 1.00 13.13 C ATOM 430 CG1 ILE A 30 1.106 -2.373 -7.155 1.00 44.11 C ATOM 431 CG2 ILE A 30 0.412 -0.712 -8.903 1.00 65.52 C ATOM 432 CD1 ILE A 30 1.228 -2.677 -5.678 1.00 11.55 C ATOM 0 H ILE A 30 -0.815 -0.910 -5.207 1.00 13.41 H new ATOM 0 HA ILE A 30 1.613 -0.074 -6.205 1.00 33.54 H new ATOM 0 HB ILE A 30 -0.813 -1.438 -7.315 1.00 13.13 H new ATOM 0 HG12 ILE A 30 0.693 -3.244 -7.664 1.00 44.11 H new ATOM 0 HG13 ILE A 30 2.101 -2.206 -7.567 1.00 44.11 H new ATOM 0 HG21 ILE A 30 0.172 -1.539 -9.571 1.00 65.52 H new ATOM 0 HG22 ILE A 30 -0.251 0.128 -9.112 1.00 65.52 H new ATOM 0 HG23 ILE A 30 1.446 -0.406 -9.062 1.00 65.52 H new ATOM 0 HD11 ILE A 30 1.863 -3.552 -5.538 1.00 11.55 H new ATOM 0 HD12 ILE A 30 1.670 -1.822 -5.166 1.00 11.55 H new ATOM 0 HD13 ILE A 30 0.239 -2.876 -5.265 1.00 11.55 H new ATOM 443 N TYR A 31 -0.885 1.844 -7.101 1.00 11.42 N ATOM 444 CA TYR A 31 -1.237 3.109 -7.738 1.00 32.50 C ATOM 445 C TYR A 31 -1.366 4.222 -6.703 1.00 13.24 C ATOM 446 O TYR A 31 -1.935 5.278 -6.980 1.00 45.04 O ATOM 447 CB TYR A 31 -2.547 2.964 -8.515 1.00 53.40 C ATOM 448 CG TYR A 31 -3.693 2.439 -7.679 1.00 3.44 C ATOM 449 CD1 TYR A 31 -4.409 3.283 -6.840 1.00 35.24 C ATOM 450 CD2 TYR A 31 -4.058 1.100 -7.730 1.00 13.20 C ATOM 451 CE1 TYR A 31 -5.456 2.808 -6.073 1.00 12.20 C ATOM 452 CE2 TYR A 31 -5.105 0.617 -6.969 1.00 75.43 C ATOM 453 CZ TYR A 31 -5.801 1.474 -6.142 1.00 62.32 C ATOM 454 OH TYR A 31 -6.843 0.997 -5.382 1.00 15.01 O ATOM 0 H TYR A 31 -1.644 1.409 -6.577 1.00 11.42 H new ATOM 0 HA TYR A 31 -0.438 3.374 -8.431 1.00 32.50 H new ATOM 0 HB2 TYR A 31 -2.824 3.934 -8.928 1.00 53.40 H new ATOM 0 HB3 TYR A 31 -2.387 2.293 -9.359 1.00 53.40 H new ATOM 0 HD1 TYR A 31 -4.143 4.328 -6.786 1.00 35.24 H new ATOM 0 HD2 TYR A 31 -3.515 0.425 -8.375 1.00 13.20 H new ATOM 0 HE1 TYR A 31 -6.001 3.477 -5.424 1.00 12.20 H new ATOM 0 HE2 TYR A 31 -5.377 -0.427 -7.021 1.00 75.43 H new ATOM 0 HH TYR A 31 -7.113 0.115 -5.713 1.00 15.01 H new ATOM 463 N GLN A 32 -0.835 3.977 -5.510 1.00 41.21 N ATOM 464 CA GLN A 32 -0.891 4.958 -4.433 1.00 23.54 C ATOM 465 C GLN A 32 0.399 5.771 -4.370 1.00 34.41 C ATOM 466 O GLN A 32 0.388 6.943 -3.991 1.00 73.32 O ATOM 467 CB GLN A 32 -1.136 4.263 -3.092 1.00 64.14 C ATOM 468 CG GLN A 32 -2.596 3.922 -2.842 1.00 23.11 C ATOM 469 CD GLN A 32 -3.390 5.106 -2.326 1.00 50.23 C ATOM 470 OE1 GLN A 32 -2.833 6.167 -2.044 1.00 12.12 O ATOM 471 NE2 GLN A 32 -4.700 4.930 -2.202 1.00 31.23 N ATOM 0 H GLN A 32 -0.361 3.108 -5.265 1.00 41.21 H new ATOM 0 HA GLN A 32 -1.718 5.638 -4.638 1.00 23.54 H new ATOM 0 HB2 GLN A 32 -0.546 3.347 -3.053 1.00 64.14 H new ATOM 0 HB3 GLN A 32 -0.779 4.907 -2.288 1.00 64.14 H new ATOM 0 HG2 GLN A 32 -3.045 3.563 -3.768 1.00 23.11 H new ATOM 0 HG3 GLN A 32 -2.657 3.106 -2.121 1.00 23.11 H new ATOM 0 HE21 GLN A 32 -5.120 4.033 -2.448 1.00 31.23 H new ATOM 0 HE22 GLN A 32 -5.287 5.691 -1.861 1.00 31.23 H new ATOM 478 N PHE A 33 1.507 5.141 -4.743 1.00 44.53 N ATOM 479 CA PHE A 33 2.805 5.806 -4.727 1.00 62.23 C ATOM 480 C PHE A 33 3.086 6.484 -6.066 1.00 21.22 C ATOM 481 O PHE A 33 4.061 7.222 -6.209 1.00 22.14 O ATOM 482 CB PHE A 33 3.914 4.799 -4.411 1.00 50.42 C ATOM 483 CG PHE A 33 4.194 3.844 -5.536 1.00 41.12 C ATOM 484 CD1 PHE A 33 5.064 4.193 -6.558 1.00 75.44 C ATOM 485 CD2 PHE A 33 3.589 2.598 -5.572 1.00 65.14 C ATOM 486 CE1 PHE A 33 5.323 3.314 -7.594 1.00 2.44 C ATOM 487 CE2 PHE A 33 3.845 1.717 -6.606 1.00 23.13 C ATOM 488 CZ PHE A 33 4.714 2.075 -7.618 1.00 13.14 C ATOM 0 H PHE A 33 1.533 4.172 -5.060 1.00 44.53 H new ATOM 0 HA PHE A 33 2.784 6.570 -3.950 1.00 62.23 H new ATOM 0 HB2 PHE A 33 4.828 5.341 -4.169 1.00 50.42 H new ATOM 0 HB3 PHE A 33 3.636 4.231 -3.523 1.00 50.42 H new ATOM 0 HD1 PHE A 33 5.544 5.160 -6.545 1.00 75.44 H new ATOM 0 HD2 PHE A 33 2.909 2.312 -4.783 1.00 65.14 H new ATOM 0 HE1 PHE A 33 6.002 3.597 -8.385 1.00 2.44 H new ATOM 0 HE2 PHE A 33 3.366 0.749 -6.622 1.00 23.13 H new ATOM 0 HZ PHE A 33 4.917 1.388 -8.426 1.00 13.14 H new ATOM 497 N THR A 34 2.223 6.228 -7.044 1.00 20.42 N ATOM 498 CA THR A 34 2.377 6.811 -8.371 1.00 54.01 C ATOM 499 C THR A 34 1.131 7.591 -8.776 1.00 25.12 C ATOM 500 O THR A 34 1.167 8.816 -8.896 1.00 12.52 O ATOM 501 CB THR A 34 2.658 5.730 -9.430 1.00 63.24 C ATOM 502 OG1 THR A 34 2.019 6.075 -10.665 1.00 21.34 O ATOM 503 CG2 THR A 34 2.165 4.370 -8.960 1.00 61.13 C ATOM 0 H THR A 34 1.410 5.621 -6.942 1.00 20.42 H new ATOM 0 HA THR A 34 3.228 7.490 -8.321 1.00 54.01 H new ATOM 0 HB THR A 34 3.736 5.675 -9.583 1.00 63.24 H new ATOM 0 HG1 THR A 34 2.204 5.383 -11.334 1.00 21.34 H new ATOM 0 HG21 THR A 34 2.375 3.623 -9.725 1.00 61.13 H new ATOM 0 HG22 THR A 34 2.676 4.097 -8.037 1.00 61.13 H new ATOM 0 HG23 THR A 34 1.091 4.414 -8.781 1.00 61.13 H new ATOM 511 N ASP A 35 0.033 6.875 -8.985 1.00 13.11 N ATOM 512 CA ASP A 35 -1.225 7.502 -9.375 1.00 51.45 C ATOM 513 C ASP A 35 -1.026 8.418 -10.578 1.00 50.20 C ATOM 514 O ASP A 35 -0.767 9.612 -10.427 1.00 52.22 O ATOM 515 CB ASP A 35 -1.808 8.296 -8.205 1.00 55.43 C ATOM 516 CG ASP A 35 -3.300 8.531 -8.352 1.00 23.21 C ATOM 517 OD1 ASP A 35 -4.025 7.563 -8.662 1.00 70.14 O ATOM 518 OD2 ASP A 35 -3.740 9.683 -8.156 1.00 53.31 O ATOM 0 H ASP A 35 -0.012 5.860 -8.891 1.00 13.11 H new ATOM 0 HA ASP A 35 -1.924 6.713 -9.653 1.00 51.45 H new ATOM 0 HB2 ASP A 35 -1.617 7.760 -7.275 1.00 55.43 H new ATOM 0 HB3 ASP A 35 -1.297 9.256 -8.131 1.00 55.43 H new ATOM 522 N LYS A 36 -1.147 7.851 -11.774 1.00 72.13 N ATOM 523 CA LYS A 36 -0.980 8.615 -13.004 1.00 61.13 C ATOM 524 C LYS A 36 -2.331 8.910 -13.649 1.00 31.30 C ATOM 525 O LYS A 36 -3.256 8.102 -13.570 1.00 12.31 O ATOM 526 CB LYS A 36 -0.091 7.850 -13.987 1.00 60.35 C ATOM 527 CG LYS A 36 1.272 7.490 -13.422 1.00 73.11 C ATOM 528 CD LYS A 36 1.953 8.697 -12.798 1.00 62.44 C ATOM 529 CE LYS A 36 3.432 8.745 -13.149 1.00 1.44 C ATOM 530 NZ LYS A 36 4.287 8.875 -11.937 1.00 12.34 N1+ ATOM 0 H LYS A 36 -1.360 6.864 -11.917 1.00 72.13 H new ATOM 0 HA LYS A 36 -0.502 9.562 -12.752 1.00 61.13 H new ATOM 0 HB2 LYS A 36 -0.602 6.936 -14.290 1.00 60.35 H new ATOM 0 HB3 LYS A 36 0.045 8.452 -14.885 1.00 60.35 H new ATOM 0 HG2 LYS A 36 1.161 6.706 -12.673 1.00 73.11 H new ATOM 0 HG3 LYS A 36 1.901 7.086 -14.215 1.00 73.11 H new ATOM 0 HD2 LYS A 36 1.466 9.609 -13.143 1.00 62.44 H new ATOM 0 HD3 LYS A 36 1.836 8.663 -11.715 1.00 62.44 H new ATOM 0 HE2 LYS A 36 3.706 7.840 -13.691 1.00 1.44 H new ATOM 0 HE3 LYS A 36 3.619 9.586 -13.817 1.00 1.44 H new ATOM 0 HZ1 LYS A 36 5.287 8.904 -12.219 1.00 12.34 H new ATOM 0 HZ2 LYS A 36 4.044 9.752 -11.433 1.00 12.34 H new ATOM 0 HZ3 LYS A 36 4.128 8.060 -11.311 1.00 12.34 H new ATOM 540 N ASP A 37 -2.436 10.071 -14.286 1.00 42.03 N ATOM 541 CA ASP A 37 -3.673 10.471 -14.946 1.00 44.04 C ATOM 542 C ASP A 37 -3.389 11.047 -16.330 1.00 63.13 C ATOM 543 O ASP A 37 -2.268 10.962 -16.831 1.00 45.11 O ATOM 544 CB ASP A 37 -4.420 11.500 -14.096 1.00 0.40 C ATOM 545 CG ASP A 37 -3.921 12.913 -14.325 1.00 42.44 C ATOM 546 OD1 ASP A 37 -2.719 13.164 -14.096 1.00 74.04 O ATOM 547 OD2 ASP A 37 -4.733 13.769 -14.736 1.00 12.22 O ATOM 0 H ASP A 37 -1.680 10.751 -14.359 1.00 42.03 H new ATOM 0 HA ASP A 37 -4.297 9.585 -15.062 1.00 44.04 H new ATOM 0 HB2 ASP A 37 -5.485 11.452 -14.325 1.00 0.40 H new ATOM 0 HB3 ASP A 37 -4.309 11.245 -13.042 1.00 0.40 H new ATOM 551 N LYS A 38 -4.411 11.633 -16.944 1.00 33.15 N ATOM 552 CA LYS A 38 -4.273 12.223 -18.269 1.00 21.02 C ATOM 553 C LYS A 38 -5.451 13.142 -18.581 1.00 24.34 C ATOM 554 O LYS A 38 -6.430 13.185 -17.837 1.00 45.51 O ATOM 555 CB LYS A 38 -4.174 11.126 -19.331 1.00 70.10 C ATOM 556 CG LYS A 38 -3.236 11.469 -20.476 1.00 32.15 C ATOM 557 CD LYS A 38 -3.814 11.048 -21.815 1.00 71.05 C ATOM 558 CE LYS A 38 -4.277 12.249 -22.626 1.00 64.34 C ATOM 559 NZ LYS A 38 -3.150 13.167 -22.948 1.00 40.31 N1+ ATOM 0 H LYS A 38 -5.346 11.712 -16.544 1.00 33.15 H new ATOM 0 HA LYS A 38 -3.358 12.816 -18.281 1.00 21.02 H new ATOM 0 HB2 LYS A 38 -3.835 10.204 -18.858 1.00 70.10 H new ATOM 0 HB3 LYS A 38 -5.168 10.931 -19.733 1.00 70.10 H new ATOM 0 HG2 LYS A 38 -3.045 12.542 -20.482 1.00 32.15 H new ATOM 0 HG3 LYS A 38 -2.276 10.976 -20.322 1.00 32.15 H new ATOM 0 HD2 LYS A 38 -3.063 10.495 -22.379 1.00 71.05 H new ATOM 0 HD3 LYS A 38 -4.653 10.372 -21.653 1.00 71.05 H new ATOM 0 HE2 LYS A 38 -4.742 11.906 -23.550 1.00 64.34 H new ATOM 0 HE3 LYS A 38 -5.040 12.792 -22.068 1.00 64.34 H new ATOM 0 HZ1 LYS A 38 -3.339 13.646 -23.852 1.00 40.31 H new ATOM 0 HZ2 LYS A 38 -3.054 13.877 -22.194 1.00 40.31 H new ATOM 0 HZ3 LYS A 38 -2.268 12.621 -23.024 1.00 40.31 H new ATOM 569 N ASP A 39 -5.348 13.874 -19.685 1.00 63.21 N ATOM 570 CA ASP A 39 -6.404 14.790 -20.097 1.00 15.02 C ATOM 571 C ASP A 39 -7.378 14.104 -21.049 1.00 74.13 C ATOM 572 O ASP A 39 -7.742 14.658 -22.085 1.00 12.21 O ATOM 573 CB ASP A 39 -5.804 16.028 -20.765 1.00 14.24 C ATOM 574 CG ASP A 39 -6.835 17.113 -21.006 1.00 42.32 C ATOM 575 OD1 ASP A 39 -7.646 17.375 -20.093 1.00 5.34 O ATOM 576 OD2 ASP A 39 -6.832 17.700 -22.108 1.00 22.34 O ATOM 0 H ASP A 39 -4.543 13.850 -20.311 1.00 63.21 H new ATOM 0 HA ASP A 39 -6.951 15.098 -19.206 1.00 15.02 H new ATOM 0 HB2 ASP A 39 -5.004 16.423 -20.139 1.00 14.24 H new ATOM 0 HB3 ASP A 39 -5.353 15.742 -21.715 1.00 14.24 H new ATOM 580 N ASN A 40 -7.795 12.893 -20.691 1.00 63.41 N ATOM 581 CA ASN A 40 -8.725 12.130 -21.515 1.00 70.22 C ATOM 582 C ASN A 40 -10.044 11.909 -20.782 1.00 71.44 C ATOM 583 O ASN A 40 -10.760 10.942 -21.049 1.00 22.53 O ATOM 584 CB ASN A 40 -8.110 10.783 -21.901 1.00 42.35 C ATOM 585 CG ASN A 40 -7.236 10.879 -23.136 1.00 52.34 C ATOM 586 OD1 ASN A 40 -7.107 11.946 -23.738 1.00 13.23 O ATOM 587 ND2 ASN A 40 -6.631 9.761 -23.522 1.00 3.25 N ATOM 0 H ASN A 40 -7.503 12.420 -19.836 1.00 63.41 H new ATOM 0 HA ASN A 40 -8.925 12.703 -22.421 1.00 70.22 H new ATOM 0 HB2 ASN A 40 -7.517 10.406 -21.068 1.00 42.35 H new ATOM 0 HB3 ASN A 40 -8.907 10.060 -22.078 1.00 42.35 H new ATOM 0 HD21 ASN A 40 -6.031 9.764 -24.347 1.00 3.25 H new ATOM 0 HD22 ASN A 40 -6.766 8.899 -22.993 1.00 3.25 H new ATOM 593 N VAL A 41 -10.361 12.810 -19.859 1.00 60.43 N ATOM 594 CA VAL A 41 -11.595 12.714 -19.088 1.00 52.41 C ATOM 595 C VAL A 41 -12.197 14.093 -18.842 1.00 32.04 C ATOM 596 O VAL A 41 -11.475 15.073 -18.661 1.00 11.31 O ATOM 597 CB VAL A 41 -11.360 12.019 -17.735 1.00 21.00 C ATOM 598 CG1 VAL A 41 -10.270 12.733 -16.950 1.00 42.41 C ATOM 599 CG2 VAL A 41 -12.652 11.958 -16.935 1.00 12.33 C ATOM 0 H VAL A 41 -9.780 13.616 -19.626 1.00 60.43 H new ATOM 0 HA VAL A 41 -12.291 12.117 -19.677 1.00 52.41 H new ATOM 0 HB VAL A 41 -11.029 10.998 -17.924 1.00 21.00 H new ATOM 0 HG11 VAL A 41 -10.118 12.227 -15.996 1.00 42.41 H new ATOM 0 HG12 VAL A 41 -9.342 12.718 -17.521 1.00 42.41 H new ATOM 0 HG13 VAL A 41 -10.569 13.766 -16.770 1.00 42.41 H new ATOM 0 HG21 VAL A 41 -12.467 11.463 -15.982 1.00 12.33 H new ATOM 0 HG22 VAL A 41 -13.016 12.969 -16.754 1.00 12.33 H new ATOM 0 HG23 VAL A 41 -13.401 11.397 -17.495 1.00 12.33 H new ATOM 609 N ALA A 42 -13.525 14.160 -18.834 1.00 23.43 N ATOM 610 CA ALA A 42 -14.224 15.419 -18.606 1.00 65.31 C ATOM 611 C ALA A 42 -15.554 15.187 -17.898 1.00 32.33 C ATOM 612 O ALA A 42 -16.105 14.086 -17.904 1.00 42.10 O ATOM 613 CB ALA A 42 -14.446 16.145 -19.924 1.00 4.13 C ATOM 0 H ALA A 42 -14.137 13.358 -18.983 1.00 23.43 H new ATOM 0 HA ALA A 42 -13.602 16.040 -17.962 1.00 65.31 H new ATOM 0 HB1 ALA A 42 -14.969 17.083 -19.739 1.00 4.13 H new ATOM 0 HB2 ALA A 42 -13.484 16.352 -20.392 1.00 4.13 H new ATOM 0 HB3 ALA A 42 -15.045 15.521 -20.587 1.00 4.13 H new ATOM 619 N PRO A 43 -16.084 16.247 -17.269 1.00 44.55 N ATOM 620 CA PRO A 43 -17.356 16.184 -16.545 1.00 31.41 C ATOM 621 C PRO A 43 -18.549 16.018 -17.480 1.00 3.03 C ATOM 622 O PRO A 43 -19.640 15.646 -17.049 1.00 74.34 O ATOM 623 CB PRO A 43 -17.423 17.534 -15.826 1.00 23.12 C ATOM 624 CG PRO A 43 -16.581 18.444 -16.652 1.00 51.22 C ATOM 625 CD PRO A 43 -15.482 17.590 -17.220 1.00 25.43 C ATOM 0 HA PRO A 43 -17.400 15.326 -15.874 1.00 31.41 H new ATOM 0 HB2 PRO A 43 -18.449 17.896 -15.758 1.00 23.12 H new ATOM 0 HB3 PRO A 43 -17.043 17.459 -14.807 1.00 23.12 H new ATOM 0 HG2 PRO A 43 -17.168 18.904 -17.447 1.00 51.22 H new ATOM 0 HG3 PRO A 43 -16.173 19.254 -16.047 1.00 51.22 H new ATOM 0 HD2 PRO A 43 -15.179 17.931 -18.210 1.00 25.43 H new ATOM 0 HD3 PRO A 43 -14.592 17.609 -16.590 1.00 25.43 H new ATOM 630 N ARG A 44 -18.334 16.297 -18.761 1.00 40.01 N ATOM 631 CA ARG A 44 -19.392 16.179 -19.757 1.00 1.12 C ATOM 632 C ARG A 44 -19.304 14.843 -20.488 1.00 15.12 C ATOM 633 O ARG A 44 -20.308 14.326 -20.979 1.00 74.11 O ATOM 634 CB ARG A 44 -19.304 17.329 -20.763 1.00 12.34 C ATOM 635 CG ARG A 44 -20.660 17.839 -21.225 1.00 33.34 C ATOM 636 CD ARG A 44 -20.670 18.120 -22.718 1.00 1.10 C ATOM 637 NE ARG A 44 -20.399 19.525 -23.012 1.00 11.13 N ATOM 638 CZ ARG A 44 -20.446 20.042 -24.234 1.00 42.41 C ATOM 639 NH1 ARG A 44 -20.753 19.275 -25.272 1.00 3.05 N ATOM 640 NH2 ARG A 44 -20.187 21.330 -24.421 1.00 4.30 N ATOM 0 H ARG A 44 -17.436 16.606 -19.134 1.00 40.01 H new ATOM 0 HA ARG A 44 -20.350 16.229 -19.240 1.00 1.12 H new ATOM 0 HB2 ARG A 44 -18.750 18.153 -20.313 1.00 12.34 H new ATOM 0 HB3 ARG A 44 -18.734 16.998 -21.631 1.00 12.34 H new ATOM 0 HG2 ARG A 44 -21.427 17.102 -20.987 1.00 33.34 H new ATOM 0 HG3 ARG A 44 -20.912 18.749 -20.681 1.00 33.34 H new ATOM 0 HD2 ARG A 44 -19.923 17.496 -23.209 1.00 1.10 H new ATOM 0 HD3 ARG A 44 -21.639 17.843 -23.133 1.00 1.10 H new ATOM 0 HE ARG A 44 -20.161 20.143 -22.236 1.00 11.13 H new ATOM 0 HH11 ARG A 44 -20.954 18.285 -25.133 1.00 3.05 H new ATOM 0 HH12 ARG A 44 -20.788 19.676 -26.209 1.00 3.05 H new ATOM 0 HH21 ARG A 44 -19.952 21.924 -23.626 1.00 4.30 H new ATOM 0 HH22 ARG A 44 -20.223 21.726 -25.360 1.00 4.30 H new ATOM 651 N SER A 45 -18.098 14.289 -20.555 1.00 31.21 N ATOM 652 CA SER A 45 -17.879 13.014 -21.229 1.00 42.53 C ATOM 653 C SER A 45 -18.343 11.852 -20.358 1.00 32.52 C ATOM 654 O SER A 45 -18.842 10.844 -20.859 1.00 72.14 O ATOM 655 CB SER A 45 -16.399 12.846 -21.578 1.00 54.44 C ATOM 656 OG SER A 45 -16.220 11.855 -22.575 1.00 52.31 O ATOM 0 H SER A 45 -17.258 14.703 -20.151 1.00 31.21 H new ATOM 0 HA SER A 45 -18.465 13.012 -22.148 1.00 42.53 H new ATOM 0 HB2 SER A 45 -15.994 13.796 -21.928 1.00 54.44 H new ATOM 0 HB3 SER A 45 -15.840 12.572 -20.683 1.00 54.44 H new ATOM 0 HG SER A 45 -15.266 11.767 -22.782 1.00 52.31 H new ATOM 661 N LYS A 46 -18.176 11.999 -19.047 1.00 53.52 N ATOM 662 CA LYS A 46 -18.578 10.964 -18.104 1.00 34.44 C ATOM 663 C LYS A 46 -20.094 10.941 -17.933 1.00 51.21 C ATOM 664 O LYS A 46 -20.754 9.967 -18.294 1.00 54.45 O ATOM 665 CB LYS A 46 -17.906 11.191 -16.748 1.00 24.41 C ATOM 666 CG LYS A 46 -17.966 9.984 -15.828 1.00 15.01 C ATOM 667 CD LYS A 46 -17.014 8.890 -16.279 1.00 53.14 C ATOM 668 CE LYS A 46 -16.738 7.895 -15.163 1.00 74.20 C ATOM 669 NZ LYS A 46 -17.753 6.806 -15.127 1.00 50.35 N1+ ATOM 0 H LYS A 46 -17.765 12.826 -18.615 1.00 53.52 H new ATOM 0 HA LYS A 46 -18.260 10.001 -18.504 1.00 34.44 H new ATOM 0 HB2 LYS A 46 -16.863 11.462 -16.910 1.00 24.41 H new ATOM 0 HB3 LYS A 46 -18.382 12.038 -16.254 1.00 24.41 H new ATOM 0 HG2 LYS A 46 -17.717 10.288 -14.811 1.00 15.01 H new ATOM 0 HG3 LYS A 46 -18.984 9.594 -15.804 1.00 15.01 H new ATOM 0 HD2 LYS A 46 -17.439 8.368 -17.136 1.00 53.14 H new ATOM 0 HD3 LYS A 46 -16.076 9.336 -16.610 1.00 53.14 H new ATOM 0 HE2 LYS A 46 -15.747 7.463 -15.299 1.00 74.20 H new ATOM 0 HE3 LYS A 46 -16.730 8.416 -14.206 1.00 74.20 H new ATOM 0 HZ1 LYS A 46 -17.530 6.149 -14.353 1.00 50.35 H new ATOM 0 HZ2 LYS A 46 -18.696 7.216 -14.972 1.00 50.35 H new ATOM 0 HZ3 LYS A 46 -17.743 6.292 -16.031 1.00 50.35 H new ATOM 679 N ILE A 47 -20.639 12.021 -17.382 1.00 22.14 N ATOM 680 CA ILE A 47 -22.077 12.125 -17.167 1.00 71.22 C ATOM 681 C ILE A 47 -22.623 13.433 -17.728 1.00 2.41 C ATOM 682 O ILE A 47 -21.873 14.379 -17.967 1.00 11.44 O ATOM 683 CB ILE A 47 -22.430 12.034 -15.670 1.00 41.13 C ATOM 684 CG1 ILE A 47 -21.521 11.022 -14.970 1.00 73.22 C ATOM 685 CG2 ILE A 47 -23.892 11.653 -15.493 1.00 50.54 C ATOM 686 CD1 ILE A 47 -21.786 10.899 -13.485 1.00 44.14 C ATOM 0 H ILE A 47 -20.107 12.836 -17.077 1.00 22.14 H new ATOM 0 HA ILE A 47 -22.536 11.287 -17.692 1.00 71.22 H new ATOM 0 HB ILE A 47 -22.272 13.011 -15.214 1.00 41.13 H new ATOM 0 HG12 ILE A 47 -21.651 10.045 -15.436 1.00 73.22 H new ATOM 0 HG13 ILE A 47 -20.482 11.313 -15.123 1.00 73.22 H new ATOM 0 HG21 ILE A 47 -24.126 11.593 -14.430 1.00 50.54 H new ATOM 0 HG22 ILE A 47 -24.524 12.407 -15.962 1.00 50.54 H new ATOM 0 HG23 ILE A 47 -24.075 10.685 -15.960 1.00 50.54 H new ATOM 0 HD11 ILE A 47 -21.106 10.165 -13.054 1.00 44.14 H new ATOM 0 HD12 ILE A 47 -21.628 11.865 -13.006 1.00 44.14 H new ATOM 0 HD13 ILE A 47 -22.815 10.578 -13.324 1.00 44.14 H new ATOM 697 N SER A 48 -23.935 13.480 -17.936 1.00 73.41 N ATOM 698 CA SER A 48 -24.583 14.672 -18.471 1.00 50.11 C ATOM 699 C SER A 48 -25.758 15.092 -17.594 1.00 13.14 C ATOM 700 O SER A 48 -26.922 15.002 -17.986 1.00 24.13 O ATOM 701 CB SER A 48 -25.064 14.417 -19.900 1.00 53.44 C ATOM 702 OG SER A 48 -26.007 13.360 -19.941 1.00 0.12 O ATOM 0 H SER A 48 -24.570 12.706 -17.742 1.00 73.41 H new ATOM 0 HA SER A 48 -23.852 15.481 -18.479 1.00 50.11 H new ATOM 0 HB2 SER A 48 -25.513 15.325 -20.303 1.00 53.44 H new ATOM 0 HB3 SER A 48 -24.213 14.173 -20.535 1.00 53.44 H new ATOM 0 HG SER A 48 -26.720 13.532 -19.291 1.00 0.12 H new ATOM 707 N PRO A 49 -25.448 15.562 -16.376 1.00 50.54 N ATOM 708 CA PRO A 49 -26.464 16.007 -15.417 1.00 64.34 C ATOM 709 C PRO A 49 -27.144 17.301 -15.851 1.00 60.51 C ATOM 710 O PRO A 49 -28.108 17.744 -15.227 1.00 64.12 O ATOM 711 CB PRO A 49 -25.664 16.228 -14.131 1.00 42.30 C ATOM 712 CG PRO A 49 -24.275 16.509 -14.592 1.00 44.35 C ATOM 713 CD PRO A 49 -24.082 15.697 -15.843 1.00 45.23 C ATOM 0 HA PRO A 49 -27.272 15.283 -15.314 1.00 64.34 H new ATOM 0 HB2 PRO A 49 -26.065 17.061 -13.553 1.00 42.30 H new ATOM 0 HB3 PRO A 49 -25.697 15.348 -13.488 1.00 42.30 H new ATOM 0 HG2 PRO A 49 -24.137 17.572 -14.791 1.00 44.35 H new ATOM 0 HG3 PRO A 49 -23.547 16.231 -13.830 1.00 44.35 H new ATOM 0 HD2 PRO A 49 -23.422 16.200 -16.550 1.00 45.23 H new ATOM 0 HD3 PRO A 49 -23.637 14.726 -15.627 1.00 45.23 H new ATOM 718 N GLN A 50 -26.637 17.899 -16.924 1.00 4.32 N ATOM 719 CA GLN A 50 -27.197 19.143 -17.440 1.00 71.32 C ATOM 720 C GLN A 50 -28.709 19.031 -17.604 1.00 10.40 C ATOM 721 O GLN A 50 -29.453 19.936 -17.227 1.00 4.12 O ATOM 722 CB GLN A 50 -26.552 19.500 -18.780 1.00 24.21 C ATOM 723 CG GLN A 50 -25.033 19.441 -18.759 1.00 73.14 C ATOM 724 CD GLN A 50 -24.451 19.874 -17.428 1.00 20.23 C ATOM 725 OE1 GLN A 50 -24.608 21.022 -17.012 1.00 2.14 O ATOM 726 NE2 GLN A 50 -23.773 18.954 -16.751 1.00 70.10 N ATOM 0 H GLN A 50 -25.841 17.543 -17.453 1.00 4.32 H new ATOM 0 HA GLN A 50 -26.985 19.934 -16.721 1.00 71.32 H new ATOM 0 HB2 GLN A 50 -26.923 18.819 -19.545 1.00 24.21 H new ATOM 0 HB3 GLN A 50 -26.864 20.504 -19.068 1.00 24.21 H new ATOM 0 HG2 GLN A 50 -24.710 18.424 -18.979 1.00 73.14 H new ATOM 0 HG3 GLN A 50 -24.637 20.079 -19.549 1.00 73.14 H new ATOM 0 HE21 GLN A 50 -23.667 18.014 -17.133 1.00 70.10 H new ATOM 0 HE22 GLN A 50 -23.358 19.187 -15.849 1.00 70.10 H new ATOM 733 N GLY A 51 -29.158 17.915 -18.170 1.00 14.42 N ATOM 734 CA GLY A 51 -30.580 17.707 -18.374 1.00 1.02 C ATOM 735 C GLY A 51 -31.300 17.333 -17.094 1.00 54.33 C ATOM 736 O GLY A 51 -31.222 16.192 -16.639 1.00 1.22 O ATOM 0 H GLY A 51 -28.563 17.151 -18.491 1.00 14.42 H new ATOM 0 HA2 GLY A 51 -31.022 18.615 -18.784 1.00 1.02 H new ATOM 0 HA3 GLY A 51 -30.727 16.920 -19.113 1.00 1.02 H new ATOM 740 N TYR A 52 -32.004 18.297 -16.511 1.00 13.43 N ATOM 741 CA TYR A 52 -32.740 18.065 -15.274 1.00 4.44 C ATOM 742 C TYR A 52 -34.158 17.584 -15.564 1.00 50.23 C ATOM 743 O TYR A 52 -34.552 17.535 -16.728 1.00 43.05 O ATOM 744 CB TYR A 52 -32.784 19.344 -14.435 1.00 74.32 C ATOM 745 CG TYR A 52 -31.417 19.882 -14.077 1.00 72.31 C ATOM 746 CD1 TYR A 52 -30.699 19.354 -13.011 1.00 3.44 C ATOM 747 CD2 TYR A 52 -30.844 20.916 -14.807 1.00 22.31 C ATOM 748 CE1 TYR A 52 -29.449 19.844 -12.681 1.00 15.11 C ATOM 749 CE2 TYR A 52 -29.594 21.410 -14.485 1.00 73.51 C ATOM 750 CZ TYR A 52 -28.901 20.871 -13.420 1.00 52.23 C ATOM 751 OH TYR A 52 -27.657 21.360 -13.096 1.00 30.32 O ATOM 0 H TYR A 52 -32.080 19.247 -16.875 1.00 13.43 H new ATOM 0 HA TYR A 52 -32.221 17.288 -14.713 1.00 4.44 H new ATOM 0 HB2 TYR A 52 -33.334 20.109 -14.983 1.00 74.32 H new ATOM 0 HB3 TYR A 52 -33.339 19.148 -13.518 1.00 74.32 H new ATOM 0 HD1 TYR A 52 -31.124 18.548 -12.431 1.00 3.44 H new ATOM 0 HD2 TYR A 52 -31.384 21.341 -15.640 1.00 22.31 H new ATOM 0 HE1 TYR A 52 -28.904 19.424 -11.848 1.00 15.11 H new ATOM 0 HE2 TYR A 52 -29.162 22.213 -15.063 1.00 73.51 H new ATOM 0 HH TYR A 52 -27.417 22.080 -13.716 1.00 30.32 H new HETATM 760 N NH2 A 53 -34.886 17.245 -14.511 1.00 30.31 N TER 763 NH2 A 53