USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 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=-0.15,f=-0.15) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.152 USER MOD Single : A 1 TYR N :NH3+ -114:sc= 0.075 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.214 K(o=-0.21,f=-2.1!) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0226 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.12 X(o=-0.12,f=-0.00086) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.0403 X(o=-0.04,f=-0.028) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -56:sc= 1.27 USER MOD Single : A 22 THR OG1 : rot 123:sc= 1.28 USER MOD Single : A 24 GLN : amide:sc= -0.538 X(o=-0.54,f=-0.044) 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= -0.121 K(o=-0.12,f=-0.8) USER MOD Single : A 34 THR OG1 : rot -95:sc= -1.68 USER MOD Single : A 36 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00779) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0432) USER MOD Single : A 48 SER OG : rot 57:sc= 0.829 USER MOD Single : A 50 GLN : amide:sc= -1.32 K(o=-1.3,f=-3.6!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 12.777 11.554 -0.730 1.00 44.13 N1+ ATOM 2 CA TYR A 1 11.719 10.551 -0.772 1.00 44.10 C ATOM 3 C TYR A 1 12.302 9.142 -0.712 1.00 54.30 C ATOM 4 O TYR A 1 13.462 8.923 -1.058 1.00 71.21 O ATOM 5 CB TYR A 1 10.882 10.716 -2.041 1.00 72.41 C ATOM 6 CG TYR A 1 9.647 9.844 -2.069 1.00 12.01 C ATOM 7 CD1 TYR A 1 8.476 10.246 -1.437 1.00 52.45 C ATOM 8 CD2 TYR A 1 9.650 8.619 -2.725 1.00 1.21 C ATOM 9 CE1 TYR A 1 7.345 9.453 -1.459 1.00 40.42 C ATOM 10 CE2 TYR A 1 8.524 7.821 -2.753 1.00 53.00 C ATOM 11 CZ TYR A 1 7.374 8.242 -2.119 1.00 75.53 C ATOM 12 OH TYR A 1 6.249 7.448 -2.143 1.00 43.43 O ATOM 0 H1 TYR A 1 12.704 12.099 0.153 1.00 44.13 H new ATOM 0 H2 TYR A 1 13.703 11.083 -0.771 1.00 44.13 H new ATOM 0 H3 TYR A 1 12.679 12.196 -1.542 1.00 44.13 H new ATOM 0 HA TYR A 1 11.079 10.697 0.098 1.00 44.10 H new ATOM 0 HB2 TYR A 1 10.582 11.760 -2.135 1.00 72.41 H new ATOM 0 HB3 TYR A 1 11.501 10.483 -2.907 1.00 72.41 H new ATOM 0 HD1 TYR A 1 8.450 11.194 -0.920 1.00 52.45 H new ATOM 0 HD2 TYR A 1 10.549 8.285 -3.222 1.00 1.21 H new ATOM 0 HE1 TYR A 1 6.443 9.779 -0.962 1.00 40.42 H new ATOM 0 HE2 TYR A 1 8.544 6.872 -3.269 1.00 53.00 H new ATOM 0 HH TYR A 1 6.436 6.630 -2.650 1.00 43.43 H new ATOM 21 N ARG A 2 11.486 8.190 -0.270 1.00 14.04 N ATOM 22 CA ARG A 2 11.919 6.802 -0.163 1.00 52.45 C ATOM 23 C ARG A 2 10.746 5.849 -0.381 1.00 0.32 C ATOM 24 O ARG A 2 9.606 6.281 -0.544 1.00 14.11 O ATOM 25 CB ARG A 2 12.549 6.546 1.206 1.00 5.11 C ATOM 26 CG ARG A 2 11.635 6.886 2.372 1.00 22.22 C ATOM 27 CD ARG A 2 10.773 5.697 2.768 1.00 23.11 C ATOM 28 NE ARG A 2 10.260 5.823 4.129 1.00 14.43 N ATOM 29 CZ ARG A 2 9.821 4.797 4.848 1.00 74.45 C ATOM 30 NH1 ARG A 2 9.833 3.572 4.337 1.00 1.21 N ATOM 31 NH2 ARG A 2 9.367 4.991 6.080 1.00 3.44 N ATOM 0 H ARG A 2 10.522 8.355 0.020 1.00 14.04 H new ATOM 0 HA ARG A 2 12.664 6.619 -0.938 1.00 52.45 H new ATOM 0 HB2 ARG A 2 12.835 5.496 1.274 1.00 5.11 H new ATOM 0 HB3 ARG A 2 13.464 7.132 1.290 1.00 5.11 H new ATOM 0 HG2 ARG A 2 12.234 7.203 3.225 1.00 22.22 H new ATOM 0 HG3 ARG A 2 10.996 7.727 2.102 1.00 22.22 H new ATOM 0 HD2 ARG A 2 9.938 5.607 2.073 1.00 23.11 H new ATOM 0 HD3 ARG A 2 11.358 4.781 2.684 1.00 23.11 H new ATOM 0 HE ARG A 2 10.238 6.751 4.551 1.00 14.43 H new ATOM 0 HH11 ARG A 2 10.180 3.418 3.390 1.00 1.21 H new ATOM 0 HH12 ARG A 2 9.495 2.785 4.891 1.00 1.21 H new ATOM 0 HH21 ARG A 2 9.355 5.931 6.477 1.00 3.44 H new ATOM 0 HH22 ARG A 2 9.030 4.201 6.630 1.00 3.44 H new ATOM 42 N GLN A 3 11.037 4.553 -0.384 1.00 3.14 N ATOM 43 CA GLN A 3 10.008 3.539 -0.584 1.00 4.44 C ATOM 44 C GLN A 3 10.157 2.407 0.427 1.00 52.23 C ATOM 45 O GLN A 3 11.158 2.322 1.137 1.00 45.52 O ATOM 46 CB GLN A 3 10.080 2.983 -2.006 1.00 74.33 C ATOM 47 CG GLN A 3 9.641 3.975 -3.071 1.00 31.22 C ATOM 48 CD GLN A 3 8.138 3.992 -3.269 1.00 4.52 C ATOM 49 OE1 GLN A 3 7.373 3.788 -2.327 1.00 22.13 O ATOM 50 NE2 GLN A 3 7.706 4.236 -4.501 1.00 45.42 N ATOM 0 H GLN A 3 11.977 4.180 -0.250 1.00 3.14 H new ATOM 0 HA GLN A 3 9.036 4.009 -0.435 1.00 4.44 H new ATOM 0 HB2 GLN A 3 11.103 2.670 -2.213 1.00 74.33 H new ATOM 0 HB3 GLN A 3 9.455 2.093 -2.071 1.00 74.33 H new ATOM 0 HG2 GLN A 3 9.978 4.974 -2.793 1.00 31.22 H new ATOM 0 HG3 GLN A 3 10.125 3.726 -4.015 1.00 31.22 H new ATOM 0 HE21 GLN A 3 8.375 4.400 -5.253 1.00 45.42 H new ATOM 0 HE22 GLN A 3 6.705 4.260 -4.695 1.00 45.42 H new ATOM 57 N SER A 4 9.152 1.538 0.486 1.00 71.02 N ATOM 58 CA SER A 4 9.169 0.412 1.413 1.00 55.33 C ATOM 59 C SER A 4 10.057 -0.711 0.886 1.00 30.44 C ATOM 60 O SER A 4 10.295 -0.817 -0.316 1.00 5.31 O ATOM 61 CB SER A 4 7.748 -0.109 1.640 1.00 60.52 C ATOM 62 OG SER A 4 7.751 -1.236 2.499 1.00 33.23 O ATOM 0 H SER A 4 8.317 1.592 -0.097 1.00 71.02 H new ATOM 0 HA SER A 4 9.577 0.759 2.362 1.00 55.33 H new ATOM 0 HB2 SER A 4 7.132 0.680 2.072 1.00 60.52 H new ATOM 0 HB3 SER A 4 7.298 -0.377 0.684 1.00 60.52 H new ATOM 0 HG SER A 4 6.832 -1.550 2.630 1.00 33.23 H new ATOM 67 N MET A 5 10.543 -1.549 1.796 1.00 13.15 N ATOM 68 CA MET A 5 11.404 -2.665 1.424 1.00 23.35 C ATOM 69 C MET A 5 11.211 -3.841 2.377 1.00 74.12 C ATOM 70 O MET A 5 10.727 -3.672 3.496 1.00 70.14 O ATOM 71 CB MET A 5 12.871 -2.229 1.426 1.00 15.41 C ATOM 72 CG MET A 5 13.231 -1.309 0.271 1.00 4.12 C ATOM 73 SD MET A 5 13.250 -2.163 -1.318 1.00 21.50 S ATOM 74 CE MET A 5 13.515 -0.790 -2.437 1.00 53.31 C ATOM 0 H MET A 5 10.355 -1.476 2.796 1.00 13.15 H new ATOM 0 HA MET A 5 11.129 -2.984 0.419 1.00 23.35 H new ATOM 0 HB2 MET A 5 13.090 -1.722 2.366 1.00 15.41 H new ATOM 0 HB3 MET A 5 13.505 -3.115 1.386 1.00 15.41 H new ATOM 0 HG2 MET A 5 12.515 -0.488 0.229 1.00 4.12 H new ATOM 0 HG3 MET A 5 14.211 -0.869 0.454 1.00 4.12 H new ATOM 0 HE1 MET A 5 13.551 -1.158 -3.462 1.00 53.31 H new ATOM 0 HE2 MET A 5 12.698 -0.075 -2.336 1.00 53.31 H new ATOM 0 HE3 MET A 5 14.458 -0.300 -2.195 1.00 53.31 H new ATOM 82 N ASN A 6 11.592 -5.031 1.925 1.00 70.30 N ATOM 83 CA ASN A 6 11.460 -6.235 2.737 1.00 34.41 C ATOM 84 C ASN A 6 12.730 -7.077 2.674 1.00 64.42 C ATOM 85 O ASN A 6 13.451 -7.057 1.677 1.00 24.02 O ATOM 86 CB ASN A 6 10.262 -7.063 2.267 1.00 34.25 C ATOM 87 CG ASN A 6 8.945 -6.530 2.799 1.00 24.32 C ATOM 88 OD1 ASN A 6 8.052 -6.173 2.032 1.00 65.32 O ATOM 89 ND2 ASN A 6 8.821 -6.474 4.121 1.00 51.41 N ATOM 0 H ASN A 6 11.995 -5.187 1.001 1.00 70.30 H new ATOM 0 HA ASN A 6 11.300 -5.929 3.771 1.00 34.41 H new ATOM 0 HB2 ASN A 6 10.234 -7.070 1.177 1.00 34.25 H new ATOM 0 HB3 ASN A 6 10.389 -8.096 2.590 1.00 34.25 H new ATOM 0 HD21 ASN A 6 7.958 -6.124 4.538 1.00 51.41 H new ATOM 0 HD22 ASN A 6 9.588 -6.781 4.719 1.00 51.41 H new ATOM 95 N ASN A 7 12.998 -7.816 3.746 1.00 60.43 N ATOM 96 CA ASN A 7 14.181 -8.666 3.813 1.00 45.54 C ATOM 97 C ASN A 7 13.953 -9.846 4.750 1.00 74.32 C ATOM 98 O ASN A 7 13.994 -9.699 5.973 1.00 41.15 O ATOM 99 CB ASN A 7 15.391 -7.855 4.281 1.00 51.21 C ATOM 100 CG ASN A 7 16.680 -8.305 3.620 1.00 4.51 C ATOM 101 OD1 ASN A 7 17.308 -9.271 4.053 1.00 42.14 O ATOM 102 ND2 ASN A 7 17.081 -7.603 2.566 1.00 72.24 N ATOM 0 H ASN A 7 12.412 -7.843 4.580 1.00 60.43 H new ATOM 0 HA ASN A 7 14.375 -9.053 2.813 1.00 45.54 H new ATOM 0 HB2 ASN A 7 15.224 -6.800 4.064 1.00 51.21 H new ATOM 0 HB3 ASN A 7 15.490 -7.946 5.363 1.00 51.21 H new ATOM 0 HD21 ASN A 7 17.941 -7.858 2.081 1.00 72.24 H new ATOM 0 HD22 ASN A 7 16.528 -6.809 2.242 1.00 72.24 H new ATOM 108 N PHE A 8 13.711 -11.018 4.171 1.00 35.33 N ATOM 109 CA PHE A 8 13.475 -12.225 4.955 1.00 22.11 C ATOM 110 C PHE A 8 13.340 -13.444 4.049 1.00 62.04 C ATOM 111 O PHE A 8 13.506 -13.348 2.833 1.00 13.14 O ATOM 112 CB PHE A 8 12.214 -12.066 5.806 1.00 34.04 C ATOM 113 CG PHE A 8 11.046 -11.501 5.050 1.00 62.45 C ATOM 114 CD1 PHE A 8 10.483 -12.202 3.995 1.00 75.42 C ATOM 115 CD2 PHE A 8 10.511 -10.270 5.391 1.00 1.12 C ATOM 116 CE1 PHE A 8 9.408 -11.685 3.296 1.00 25.10 C ATOM 117 CE2 PHE A 8 9.437 -9.747 4.697 1.00 42.33 C ATOM 118 CZ PHE A 8 8.884 -10.456 3.648 1.00 60.31 C ATOM 0 H PHE A 8 13.673 -11.157 3.161 1.00 35.33 H new ATOM 0 HA PHE A 8 14.332 -12.376 5.611 1.00 22.11 H new ATOM 0 HB2 PHE A 8 11.936 -13.038 6.214 1.00 34.04 H new ATOM 0 HB3 PHE A 8 12.437 -11.417 6.653 1.00 34.04 H new ATOM 0 HD1 PHE A 8 10.889 -13.163 3.716 1.00 75.42 H new ATOM 0 HD2 PHE A 8 10.939 -9.711 6.210 1.00 1.12 H new ATOM 0 HE1 PHE A 8 8.978 -12.241 2.476 1.00 25.10 H new ATOM 0 HE2 PHE A 8 9.030 -8.786 4.974 1.00 42.33 H new ATOM 0 HZ PHE A 8 8.044 -10.050 3.104 1.00 60.31 H new ATOM 127 N GLN A 9 13.039 -14.591 4.651 1.00 62.23 N ATOM 128 CA GLN A 9 12.884 -15.831 3.898 1.00 15.33 C ATOM 129 C GLN A 9 11.611 -15.801 3.058 1.00 73.31 C ATOM 130 O GLN A 9 11.664 -15.851 1.831 1.00 63.34 O ATOM 131 CB GLN A 9 12.854 -17.029 4.848 1.00 13.34 C ATOM 132 CG GLN A 9 13.860 -16.929 5.984 1.00 14.41 C ATOM 133 CD GLN A 9 15.265 -16.641 5.495 1.00 4.41 C ATOM 134 OE1 GLN A 9 15.921 -15.710 5.966 1.00 35.20 O ATOM 135 NE2 GLN A 9 15.738 -17.438 4.545 1.00 73.04 N ATOM 0 H GLN A 9 12.898 -14.687 5.657 1.00 62.23 H new ATOM 0 HA GLN A 9 13.738 -15.929 3.228 1.00 15.33 H new ATOM 0 HB2 GLN A 9 11.853 -17.125 5.268 1.00 13.34 H new ATOM 0 HB3 GLN A 9 13.049 -17.938 4.279 1.00 13.34 H new ATOM 0 HG2 GLN A 9 13.550 -16.141 6.671 1.00 14.41 H new ATOM 0 HG3 GLN A 9 13.860 -17.862 6.548 1.00 14.41 H new ATOM 0 HE21 GLN A 9 15.162 -18.197 4.183 1.00 73.04 H new ATOM 0 HE22 GLN A 9 16.678 -17.291 4.177 1.00 73.04 H new ATOM 142 N GLY A 10 10.466 -15.720 3.731 1.00 44.14 N ATOM 143 CA GLY A 10 9.196 -15.686 3.029 1.00 11.10 C ATOM 144 C GLY A 10 8.012 -15.681 3.976 1.00 41.43 C ATOM 145 O GLY A 10 7.434 -16.730 4.267 1.00 5.42 O ATOM 0 H GLY A 10 10.396 -15.677 4.748 1.00 44.14 H new ATOM 0 HA2 GLY A 10 9.157 -14.798 2.398 1.00 11.10 H new ATOM 0 HA3 GLY A 10 9.126 -16.550 2.368 1.00 11.10 H new ATOM 149 N LEU A 11 7.648 -14.497 4.459 1.00 62.11 N ATOM 150 CA LEU A 11 6.525 -14.360 5.380 1.00 3.11 C ATOM 151 C LEU A 11 5.450 -13.450 4.795 1.00 1.34 C ATOM 152 O LEU A 11 4.269 -13.797 4.781 1.00 73.22 O ATOM 153 CB LEU A 11 7.006 -13.804 6.722 1.00 41.21 C ATOM 154 CG LEU A 11 7.980 -12.627 6.651 1.00 40.45 C ATOM 155 CD1 LEU A 11 7.287 -11.336 7.059 1.00 34.40 C ATOM 156 CD2 LEU A 11 9.194 -12.885 7.531 1.00 52.11 C ATOM 0 H LEU A 11 8.114 -13.619 4.228 1.00 62.11 H new ATOM 0 HA LEU A 11 6.092 -15.348 5.537 1.00 3.11 H new ATOM 0 HB2 LEU A 11 6.134 -13.494 7.297 1.00 41.21 H new ATOM 0 HB3 LEU A 11 7.483 -14.612 7.277 1.00 41.21 H new ATOM 0 HG LEU A 11 8.320 -12.523 5.621 1.00 40.45 H new ATOM 0 HD11 LEU A 11 7.995 -10.509 7.003 1.00 34.40 H new ATOM 0 HD12 LEU A 11 6.451 -11.144 6.387 1.00 34.40 H new ATOM 0 HD13 LEU A 11 6.918 -11.428 8.080 1.00 34.40 H new ATOM 0 HD21 LEU A 11 9.876 -12.037 7.468 1.00 52.11 H new ATOM 0 HD22 LEU A 11 8.873 -13.016 8.564 1.00 52.11 H new ATOM 0 HD23 LEU A 11 9.704 -13.787 7.192 1.00 52.11 H new ATOM 167 N ARG A 12 5.867 -12.284 4.313 1.00 13.31 N ATOM 168 CA ARG A 12 4.940 -11.323 3.726 1.00 74.52 C ATOM 169 C ARG A 12 4.936 -11.432 2.204 1.00 1.42 C ATOM 170 O ARG A 12 4.242 -10.680 1.520 1.00 5.54 O ATOM 171 CB ARG A 12 5.312 -9.900 4.146 1.00 31.42 C ATOM 172 CG ARG A 12 4.661 -9.459 5.446 1.00 32.30 C ATOM 173 CD ARG A 12 4.569 -7.943 5.538 1.00 63.34 C ATOM 174 NE ARG A 12 3.724 -7.512 6.647 1.00 51.44 N ATOM 175 CZ ARG A 12 3.165 -6.309 6.720 1.00 75.41 C ATOM 176 NH1 ARG A 12 3.361 -5.423 5.753 1.00 61.34 N ATOM 177 NH2 ARG A 12 2.407 -5.990 7.762 1.00 74.42 N ATOM 0 H ARG A 12 6.841 -11.981 4.317 1.00 13.31 H new ATOM 0 HA ARG A 12 3.939 -11.551 4.092 1.00 74.52 H new ATOM 0 HB2 ARG A 12 6.395 -9.833 4.251 1.00 31.42 H new ATOM 0 HB3 ARG A 12 5.025 -9.209 3.353 1.00 31.42 H new ATOM 0 HG2 ARG A 12 3.663 -9.890 5.519 1.00 32.30 H new ATOM 0 HG3 ARG A 12 5.235 -9.841 6.290 1.00 32.30 H new ATOM 0 HD2 ARG A 12 5.569 -7.526 5.661 1.00 63.34 H new ATOM 0 HD3 ARG A 12 4.171 -7.547 4.604 1.00 63.34 H new ATOM 0 HE ARG A 12 3.553 -8.170 7.407 1.00 51.44 H new ATOM 0 HH11 ARG A 12 3.942 -5.664 4.950 1.00 61.34 H new ATOM 0 HH12 ARG A 12 2.930 -4.500 5.812 1.00 61.34 H new ATOM 0 HH21 ARG A 12 2.253 -6.669 8.508 1.00 74.42 H new ATOM 0 HH22 ARG A 12 1.978 -5.066 7.817 1.00 74.42 H new ATOM 188 N SER A 13 5.717 -12.372 1.681 1.00 10.25 N ATOM 189 CA SER A 13 5.807 -12.576 0.240 1.00 42.31 C ATOM 190 C SER A 13 4.442 -12.922 -0.346 1.00 32.11 C ATOM 191 O SER A 13 3.937 -12.226 -1.228 1.00 73.41 O ATOM 192 CB SER A 13 6.808 -13.689 -0.077 1.00 2.50 C ATOM 193 OG SER A 13 6.347 -14.500 -1.144 1.00 3.14 O ATOM 0 H SER A 13 6.296 -13.004 2.234 1.00 10.25 H new ATOM 0 HA SER A 13 6.152 -11.647 -0.213 1.00 42.31 H new ATOM 0 HB2 SER A 13 7.772 -13.252 -0.338 1.00 2.50 H new ATOM 0 HB3 SER A 13 6.966 -14.304 0.809 1.00 2.50 H new ATOM 0 HG SER A 13 7.005 -15.203 -1.329 1.00 3.14 H new ATOM 198 N PHE A 14 3.849 -14.004 0.150 1.00 41.40 N ATOM 199 CA PHE A 14 2.542 -14.444 -0.324 1.00 52.54 C ATOM 200 C PHE A 14 2.087 -15.696 0.420 1.00 23.02 C ATOM 201 O PHE A 14 2.891 -16.576 0.725 1.00 34.25 O ATOM 202 CB PHE A 14 2.589 -14.720 -1.829 1.00 32.21 C ATOM 203 CG PHE A 14 1.306 -15.278 -2.375 1.00 41.13 C ATOM 204 CD1 PHE A 14 0.889 -16.554 -2.033 1.00 61.10 C ATOM 205 CD2 PHE A 14 0.518 -14.528 -3.233 1.00 11.52 C ATOM 206 CE1 PHE A 14 -0.291 -17.071 -2.534 1.00 50.42 C ATOM 207 CE2 PHE A 14 -0.664 -15.038 -3.736 1.00 45.23 C ATOM 208 CZ PHE A 14 -1.068 -16.312 -3.388 1.00 4.11 C ATOM 0 H PHE A 14 4.253 -14.591 0.879 1.00 41.40 H new ATOM 0 HA PHE A 14 1.825 -13.647 -0.130 1.00 52.54 H new ATOM 0 HB2 PHE A 14 2.826 -13.794 -2.353 1.00 32.21 H new ATOM 0 HB3 PHE A 14 3.398 -15.420 -2.037 1.00 32.21 H new ATOM 0 HD1 PHE A 14 1.493 -17.152 -1.367 1.00 61.10 H new ATOM 0 HD2 PHE A 14 0.831 -13.533 -3.512 1.00 11.52 H new ATOM 0 HE1 PHE A 14 -0.605 -18.067 -2.258 1.00 50.42 H new ATOM 0 HE2 PHE A 14 -1.271 -14.441 -4.400 1.00 45.23 H new ATOM 0 HZ PHE A 14 -1.989 -16.714 -3.783 1.00 4.11 H new ATOM 217 N GLY A 15 0.792 -15.768 0.709 1.00 14.11 N ATOM 218 CA GLY A 15 0.251 -16.915 1.415 1.00 23.43 C ATOM 219 C GLY A 15 -1.231 -16.775 1.701 1.00 45.54 C ATOM 220 O GLY A 15 -1.741 -17.343 2.666 1.00 21.43 O ATOM 0 H GLY A 15 0.107 -15.052 0.467 1.00 14.11 H new ATOM 0 HA2 GLY A 15 0.420 -17.815 0.823 1.00 23.43 H new ATOM 0 HA3 GLY A 15 0.788 -17.046 2.354 1.00 23.43 H new ATOM 224 N CYS A 16 -1.924 -16.015 0.860 1.00 54.20 N ATOM 225 CA CYS A 16 -3.356 -15.800 1.026 1.00 13.44 C ATOM 226 C CYS A 16 -4.106 -16.103 -0.268 1.00 33.11 C ATOM 227 O CYS A 16 -5.127 -16.790 -0.258 1.00 61.42 O ATOM 228 CB CYS A 16 -3.630 -14.358 1.461 1.00 24.54 C ATOM 229 SG CYS A 16 -2.591 -13.119 0.620 1.00 14.24 S ATOM 0 H CYS A 16 -1.517 -15.537 0.056 1.00 54.20 H new ATOM 0 HA CYS A 16 -3.712 -16.480 1.800 1.00 13.44 H new ATOM 0 HB2 CYS A 16 -4.678 -14.126 1.273 1.00 24.54 H new ATOM 0 HB3 CYS A 16 -3.474 -14.278 2.537 1.00 24.54 H new ATOM 233 N ARG A 17 -3.593 -15.584 -1.379 1.00 20.42 N ATOM 234 CA ARG A 17 -4.214 -15.799 -2.680 1.00 4.12 C ATOM 235 C ARG A 17 -5.480 -14.961 -2.822 1.00 35.12 C ATOM 236 O ARG A 17 -5.578 -14.109 -3.706 1.00 1.14 O ATOM 237 CB ARG A 17 -4.545 -17.280 -2.873 1.00 1.04 C ATOM 238 CG ARG A 17 -4.295 -17.780 -4.287 1.00 15.12 C ATOM 239 CD ARG A 17 -5.596 -17.929 -5.061 1.00 62.24 C ATOM 240 NE ARG A 17 -5.436 -18.776 -6.241 1.00 11.21 N ATOM 241 CZ ARG A 17 -4.766 -18.405 -7.325 1.00 43.24 C ATOM 242 NH1 ARG A 17 -4.196 -17.209 -7.381 1.00 3.52 N ATOM 243 NH2 ARG A 17 -4.664 -19.231 -8.359 1.00 61.22 N ATOM 0 H ARG A 17 -2.749 -15.012 -1.404 1.00 20.42 H new ATOM 0 HA ARG A 17 -3.506 -15.490 -3.449 1.00 4.12 H new ATOM 0 HB2 ARG A 17 -3.949 -17.871 -2.177 1.00 1.04 H new ATOM 0 HB3 ARG A 17 -5.592 -17.446 -2.617 1.00 1.04 H new ATOM 0 HG2 ARG A 17 -3.637 -17.086 -4.809 1.00 15.12 H new ATOM 0 HG3 ARG A 17 -3.780 -18.740 -4.249 1.00 15.12 H new ATOM 0 HD2 ARG A 17 -6.359 -18.355 -4.409 1.00 62.24 H new ATOM 0 HD3 ARG A 17 -5.951 -16.945 -5.366 1.00 62.24 H new ATOM 0 HE ARG A 17 -5.862 -19.703 -6.231 1.00 11.21 H new ATOM 0 HH11 ARG A 17 -4.272 -16.570 -6.589 1.00 3.52 H new ATOM 0 HH12 ARG A 17 -3.682 -16.928 -8.216 1.00 3.52 H new ATOM 0 HH21 ARG A 17 -5.101 -20.152 -8.321 1.00 61.22 H new ATOM 0 HH22 ARG A 17 -4.149 -18.945 -9.192 1.00 61.22 H new ATOM 254 N PHE A 18 -6.449 -15.209 -1.947 1.00 61.34 N ATOM 255 CA PHE A 18 -7.711 -14.479 -1.975 1.00 42.03 C ATOM 256 C PHE A 18 -8.377 -14.488 -0.602 1.00 43.02 C ATOM 257 O PHE A 18 -8.322 -15.483 0.119 1.00 54.42 O ATOM 258 CB PHE A 18 -8.654 -15.089 -3.015 1.00 3.44 C ATOM 259 CG PHE A 18 -8.394 -14.608 -4.414 1.00 0.40 C ATOM 260 CD1 PHE A 18 -8.474 -13.260 -4.724 1.00 51.20 C ATOM 261 CD2 PHE A 18 -8.071 -15.504 -5.420 1.00 52.14 C ATOM 262 CE1 PHE A 18 -8.236 -12.814 -6.011 1.00 43.10 C ATOM 263 CE2 PHE A 18 -7.831 -15.065 -6.708 1.00 4.13 C ATOM 264 CZ PHE A 18 -7.914 -13.718 -7.004 1.00 1.31 C ATOM 0 H PHE A 18 -6.384 -15.910 -1.209 1.00 61.34 H new ATOM 0 HA PHE A 18 -7.497 -13.446 -2.248 1.00 42.03 H new ATOM 0 HB2 PHE A 18 -8.558 -16.174 -2.989 1.00 3.44 H new ATOM 0 HB3 PHE A 18 -9.683 -14.853 -2.743 1.00 3.44 H new ATOM 0 HD1 PHE A 18 -8.725 -12.549 -3.951 1.00 51.20 H new ATOM 0 HD2 PHE A 18 -8.006 -16.558 -5.195 1.00 52.14 H new ATOM 0 HE1 PHE A 18 -8.302 -11.760 -6.239 1.00 43.10 H new ATOM 0 HE2 PHE A 18 -7.579 -15.774 -7.483 1.00 4.13 H new ATOM 0 HZ PHE A 18 -7.727 -13.373 -8.010 1.00 1.31 H new ATOM 273 N GLY A 19 -9.004 -13.370 -0.247 1.00 24.11 N ATOM 274 CA GLY A 19 -9.669 -13.270 1.038 1.00 0.32 C ATOM 275 C GLY A 19 -8.941 -12.350 1.998 1.00 10.34 C ATOM 276 O GLY A 19 -8.047 -12.781 2.727 1.00 65.44 O ATOM 0 H GLY A 19 -9.063 -12.533 -0.827 1.00 24.11 H new ATOM 0 HA2 GLY A 19 -10.685 -12.905 0.890 1.00 0.32 H new ATOM 0 HA3 GLY A 19 -9.748 -14.263 1.481 1.00 0.32 H new ATOM 280 N THR A 20 -9.322 -11.076 1.998 1.00 35.01 N ATOM 281 CA THR A 20 -8.698 -10.092 2.874 1.00 60.24 C ATOM 282 C THR A 20 -7.203 -9.980 2.597 1.00 62.44 C ATOM 283 O THR A 20 -6.444 -9.474 3.424 1.00 51.40 O ATOM 284 CB THR A 20 -8.908 -10.446 4.358 1.00 71.20 C ATOM 285 OG1 THR A 20 -7.861 -11.314 4.808 1.00 10.34 O ATOM 286 CG2 THR A 20 -10.256 -11.119 4.568 1.00 41.24 C ATOM 0 H THR A 20 -10.060 -10.702 1.401 1.00 35.01 H new ATOM 0 HA THR A 20 -9.177 -9.135 2.666 1.00 60.24 H new ATOM 0 HB THR A 20 -8.887 -9.522 4.936 1.00 71.20 H new ATOM 0 HG1 THR A 20 -7.823 -12.106 4.233 1.00 10.34 H new ATOM 0 HG21 THR A 20 -10.382 -11.360 5.624 1.00 41.24 H new ATOM 0 HG22 THR A 20 -11.052 -10.445 4.252 1.00 41.24 H new ATOM 0 HG23 THR A 20 -10.301 -12.035 3.979 1.00 41.24 H new ATOM 294 N CYS A 21 -6.785 -10.456 1.428 1.00 3.15 N ATOM 295 CA CYS A 21 -5.381 -10.409 1.042 1.00 44.12 C ATOM 296 C CYS A 21 -5.180 -11.001 -0.351 1.00 1.50 C ATOM 297 O CYS A 21 -5.299 -12.211 -0.547 1.00 60.00 O ATOM 298 CB CYS A 21 -4.524 -11.168 2.058 1.00 52.43 C ATOM 299 SG CYS A 21 -2.785 -11.378 1.556 1.00 34.22 S ATOM 0 H CYS A 21 -7.400 -10.879 0.732 1.00 3.15 H new ATOM 0 HA CYS A 21 -5.071 -9.364 1.023 1.00 44.12 H new ATOM 0 HB2 CYS A 21 -4.555 -10.639 3.010 1.00 52.43 H new ATOM 0 HB3 CYS A 21 -4.964 -12.151 2.226 1.00 52.43 H new ATOM 303 N THR A 22 -4.874 -10.139 -1.316 1.00 44.30 N ATOM 304 CA THR A 22 -4.657 -10.575 -2.690 1.00 32.12 C ATOM 305 C THR A 22 -4.126 -9.435 -3.551 1.00 15.35 C ATOM 306 O THR A 22 -3.942 -8.316 -3.073 1.00 25.23 O ATOM 307 CB THR A 22 -5.955 -11.117 -3.319 1.00 32.54 C ATOM 308 OG1 THR A 22 -5.674 -11.700 -4.595 1.00 52.45 O ATOM 309 CG2 THR A 22 -6.984 -10.008 -3.476 1.00 20.42 C ATOM 0 H THR A 22 -4.771 -9.135 -1.171 1.00 44.30 H new ATOM 0 HA THR A 22 -3.917 -11.375 -2.655 1.00 32.12 H new ATOM 0 HB THR A 22 -6.365 -11.879 -2.655 1.00 32.54 H new ATOM 0 HG1 THR A 22 -5.973 -12.633 -4.601 1.00 52.45 H new ATOM 0 HG21 THR A 22 -7.892 -10.414 -3.922 1.00 20.42 H new ATOM 0 HG22 THR A 22 -7.217 -9.587 -2.498 1.00 20.42 H new ATOM 0 HG23 THR A 22 -6.581 -9.227 -4.121 1.00 20.42 H new ATOM 317 N VAL A 23 -3.883 -9.726 -4.825 1.00 54.45 N ATOM 318 CA VAL A 23 -3.376 -8.724 -5.754 1.00 3.41 C ATOM 319 C VAL A 23 -4.287 -7.502 -5.798 1.00 32.51 C ATOM 320 O VAL A 23 -3.831 -6.383 -6.030 1.00 43.22 O ATOM 321 CB VAL A 23 -3.236 -9.297 -7.178 1.00 10.34 C ATOM 322 CG1 VAL A 23 -2.476 -10.614 -7.151 1.00 13.24 C ATOM 323 CG2 VAL A 23 -4.605 -9.475 -7.816 1.00 31.12 C ATOM 0 H VAL A 23 -4.029 -10.648 -5.237 1.00 54.45 H new ATOM 0 HA VAL A 23 -2.392 -8.427 -5.391 1.00 3.41 H new ATOM 0 HB VAL A 23 -2.668 -8.590 -7.782 1.00 10.34 H new ATOM 0 HG11 VAL A 23 -2.387 -11.004 -8.165 1.00 13.24 H new ATOM 0 HG12 VAL A 23 -1.481 -10.452 -6.736 1.00 13.24 H new ATOM 0 HG13 VAL A 23 -3.014 -11.332 -6.532 1.00 13.24 H new ATOM 0 HG21 VAL A 23 -4.488 -9.880 -8.821 1.00 31.12 H new ATOM 0 HG22 VAL A 23 -5.200 -10.162 -7.215 1.00 31.12 H new ATOM 0 HG23 VAL A 23 -5.109 -8.510 -7.870 1.00 31.12 H new ATOM 333 N GLN A 24 -5.578 -7.725 -5.571 1.00 2.02 N ATOM 334 CA GLN A 24 -6.554 -6.642 -5.585 1.00 24.30 C ATOM 335 C GLN A 24 -6.361 -5.721 -4.384 1.00 64.22 C ATOM 336 O GLN A 24 -6.431 -4.498 -4.509 1.00 64.32 O ATOM 337 CB GLN A 24 -7.974 -7.207 -5.586 1.00 73.21 C ATOM 338 CG GLN A 24 -8.497 -7.540 -6.974 1.00 4.45 C ATOM 339 CD GLN A 24 -9.653 -8.519 -6.944 1.00 51.34 C ATOM 340 OE1 GLN A 24 -10.704 -8.274 -7.539 1.00 2.33 O ATOM 341 NE2 GLN A 24 -9.466 -9.635 -6.251 1.00 14.12 N ATOM 0 H GLN A 24 -5.972 -8.645 -5.375 1.00 2.02 H new ATOM 0 HA GLN A 24 -6.402 -6.061 -6.494 1.00 24.30 H new ATOM 0 HB2 GLN A 24 -7.998 -8.108 -4.972 1.00 73.21 H new ATOM 0 HB3 GLN A 24 -8.643 -6.485 -5.118 1.00 73.21 H new ATOM 0 HG2 GLN A 24 -8.816 -6.622 -7.467 1.00 4.45 H new ATOM 0 HG3 GLN A 24 -7.687 -7.958 -7.572 1.00 4.45 H new ATOM 0 HE21 GLN A 24 -8.579 -9.796 -5.774 1.00 14.12 H new ATOM 0 HE22 GLN A 24 -10.209 -10.331 -6.196 1.00 14.12 H new ATOM 348 N LYS A 25 -6.118 -6.316 -3.222 1.00 35.31 N ATOM 349 CA LYS A 25 -5.915 -5.550 -1.997 1.00 42.14 C ATOM 350 C LYS A 25 -4.498 -4.991 -1.935 1.00 22.10 C ATOM 351 O LYS A 25 -4.237 -4.006 -1.242 1.00 1.11 O ATOM 352 CB LYS A 25 -6.183 -6.427 -0.772 1.00 33.10 C ATOM 353 CG LYS A 25 -7.647 -6.480 -0.371 1.00 65.25 C ATOM 354 CD LYS A 25 -8.524 -6.943 -1.522 1.00 43.30 C ATOM 355 CE LYS A 25 -9.862 -7.469 -1.028 1.00 20.32 C ATOM 356 NZ LYS A 25 -10.774 -7.813 -2.153 1.00 52.52 N1+ ATOM 0 H LYS A 25 -6.057 -7.327 -3.102 1.00 35.31 H new ATOM 0 HA LYS A 25 -6.617 -4.716 -1.999 1.00 42.14 H new ATOM 0 HB2 LYS A 25 -5.834 -7.439 -0.977 1.00 33.10 H new ATOM 0 HB3 LYS A 25 -5.598 -6.052 0.068 1.00 33.10 H new ATOM 0 HG2 LYS A 25 -7.769 -7.156 0.475 1.00 65.25 H new ATOM 0 HG3 LYS A 25 -7.970 -5.493 -0.040 1.00 65.25 H new ATOM 0 HD2 LYS A 25 -8.690 -6.114 -2.210 1.00 43.30 H new ATOM 0 HD3 LYS A 25 -8.009 -7.724 -2.081 1.00 43.30 H new ATOM 0 HE2 LYS A 25 -9.699 -8.352 -0.410 1.00 20.32 H new ATOM 0 HE3 LYS A 25 -10.335 -6.719 -0.394 1.00 20.32 H new ATOM 0 HZ1 LYS A 25 -11.675 -8.168 -1.773 1.00 52.52 H new ATOM 0 HZ2 LYS A 25 -10.951 -6.965 -2.728 1.00 52.52 H new ATOM 0 HZ3 LYS A 25 -10.334 -8.547 -2.744 1.00 52.52 H new ATOM 366 N LEU A 26 -3.585 -5.623 -2.664 1.00 62.42 N ATOM 367 CA LEU A 26 -2.192 -5.187 -2.693 1.00 55.02 C ATOM 368 C LEU A 26 -1.994 -4.067 -3.709 1.00 61.41 C ATOM 369 O LEU A 26 -1.249 -3.118 -3.464 1.00 64.21 O ATOM 370 CB LEU A 26 -1.276 -6.365 -3.029 1.00 41.15 C ATOM 371 CG LEU A 26 0.144 -6.006 -3.470 1.00 71.15 C ATOM 372 CD1 LEU A 26 0.924 -5.398 -2.315 1.00 12.11 C ATOM 373 CD2 LEU A 26 0.861 -7.234 -4.012 1.00 13.02 C ATOM 0 H LEU A 26 -3.783 -6.439 -3.243 1.00 62.42 H new ATOM 0 HA LEU A 26 -1.935 -4.805 -1.705 1.00 55.02 H new ATOM 0 HB2 LEU A 26 -1.211 -7.010 -2.153 1.00 41.15 H new ATOM 0 HB3 LEU A 26 -1.744 -6.949 -3.821 1.00 41.15 H new ATOM 0 HG LEU A 26 0.080 -5.266 -4.268 1.00 71.15 H new ATOM 0 HD11 LEU A 26 1.932 -5.149 -2.648 1.00 12.11 H new ATOM 0 HD12 LEU A 26 0.421 -4.494 -1.972 1.00 12.11 H new ATOM 0 HD13 LEU A 26 0.979 -6.115 -1.496 1.00 12.11 H new ATOM 0 HD21 LEU A 26 1.870 -6.960 -4.321 1.00 13.02 H new ATOM 0 HD22 LEU A 26 0.914 -7.997 -3.235 1.00 13.02 H new ATOM 0 HD23 LEU A 26 0.313 -7.626 -4.869 1.00 13.02 H new ATOM 384 N ALA A 27 -2.667 -4.183 -4.850 1.00 24.34 N ATOM 385 CA ALA A 27 -2.567 -3.178 -5.901 1.00 33.43 C ATOM 386 C ALA A 27 -3.086 -1.827 -5.420 1.00 40.20 C ATOM 387 O ALA A 27 -2.824 -0.794 -6.037 1.00 65.25 O ATOM 388 CB ALA A 27 -3.332 -3.629 -7.136 1.00 63.40 C ATOM 0 H ALA A 27 -3.287 -4.963 -5.069 1.00 24.34 H new ATOM 0 HA ALA A 27 -1.515 -3.062 -6.160 1.00 33.43 H new ATOM 0 HB1 ALA A 27 -3.249 -2.869 -7.913 1.00 63.40 H new ATOM 0 HB2 ALA A 27 -2.914 -4.568 -7.500 1.00 63.40 H new ATOM 0 HB3 ALA A 27 -4.382 -3.774 -6.881 1.00 63.40 H new ATOM 394 N HIS A 28 -3.824 -1.841 -4.314 1.00 52.21 N ATOM 395 CA HIS A 28 -4.380 -0.616 -3.751 1.00 21.03 C ATOM 396 C HIS A 28 -3.281 0.410 -3.490 1.00 43.13 C ATOM 397 O HIS A 28 -3.536 1.613 -3.470 1.00 35.34 O ATOM 398 CB HIS A 28 -5.127 -0.921 -2.452 1.00 75.00 C ATOM 399 CG HIS A 28 -6.582 -0.568 -2.501 1.00 72.00 C ATOM 400 ND1 HIS A 28 -7.125 0.487 -1.798 1.00 70.20 N ATOM 401 CD2 HIS A 28 -7.609 -1.135 -3.178 1.00 21.35 C ATOM 402 CE1 HIS A 28 -8.423 0.551 -2.037 1.00 5.53 C ATOM 403 NE2 HIS A 28 -8.741 -0.422 -2.872 1.00 12.51 N ATOM 0 H HIS A 28 -4.050 -2.687 -3.791 1.00 52.21 H new ATOM 0 HA HIS A 28 -5.079 -0.197 -4.475 1.00 21.03 H new ATOM 0 HB2 HIS A 28 -5.026 -1.982 -2.225 1.00 75.00 H new ATOM 0 HB3 HIS A 28 -4.656 -0.374 -1.635 1.00 75.00 H new ATOM 0 HD2 HIS A 28 -7.548 -1.989 -3.836 1.00 21.35 H new ATOM 0 HE1 HIS A 28 -9.107 1.275 -1.621 1.00 5.53 H new ATOM 0 HE2 HIS A 28 -9.676 -0.613 -3.231 1.00 12.51 H new ATOM 410 N GLN A 29 -2.060 -0.076 -3.291 1.00 1.21 N ATOM 411 CA GLN A 29 -0.923 0.800 -3.031 1.00 75.41 C ATOM 412 C GLN A 29 -0.070 0.970 -4.283 1.00 45.52 C ATOM 413 O GLN A 29 0.743 1.891 -4.371 1.00 53.22 O ATOM 414 CB GLN A 29 -0.072 0.238 -1.892 1.00 5.04 C ATOM 415 CG GLN A 29 0.449 -1.166 -2.155 1.00 45.04 C ATOM 416 CD GLN A 29 1.776 -1.434 -1.474 1.00 4.31 C ATOM 417 OE1 GLN A 29 2.830 -1.015 -1.955 1.00 62.23 O ATOM 418 NE2 GLN A 29 1.733 -2.134 -0.347 1.00 62.43 N ATOM 0 H GLN A 29 -1.833 -1.070 -3.305 1.00 1.21 H new ATOM 0 HA GLN A 29 -1.307 1.778 -2.741 1.00 75.41 H new ATOM 0 HB2 GLN A 29 0.774 0.904 -1.719 1.00 5.04 H new ATOM 0 HB3 GLN A 29 -0.664 0.231 -0.977 1.00 5.04 H new ATOM 0 HG2 GLN A 29 -0.286 -1.893 -1.809 1.00 45.04 H new ATOM 0 HG3 GLN A 29 0.560 -1.313 -3.229 1.00 45.04 H new ATOM 0 HE21 GLN A 29 0.838 -2.462 0.016 1.00 62.43 H new ATOM 0 HE22 GLN A 29 2.595 -2.344 0.156 1.00 62.43 H new ATOM 425 N ILE A 30 -0.260 0.078 -5.249 1.00 52.31 N ATOM 426 CA ILE A 30 0.491 0.132 -6.497 1.00 3.22 C ATOM 427 C ILE A 30 0.291 1.468 -7.203 1.00 13.42 C ATOM 428 O ILE A 30 1.191 1.967 -7.878 1.00 52.52 O ATOM 429 CB ILE A 30 0.083 -1.006 -7.450 1.00 60.01 C ATOM 430 CG1 ILE A 30 0.891 -2.270 -7.147 1.00 4.30 C ATOM 431 CG2 ILE A 30 0.278 -0.580 -8.898 1.00 74.43 C ATOM 432 CD1 ILE A 30 1.001 -2.577 -5.670 1.00 43.30 C ATOM 0 H ILE A 30 -0.928 -0.691 -5.191 1.00 52.31 H new ATOM 0 HA ILE A 30 1.543 0.016 -6.236 1.00 3.22 H new ATOM 0 HB ILE A 30 -0.973 -1.228 -7.296 1.00 60.01 H new ATOM 0 HG12 ILE A 30 0.428 -3.117 -7.652 1.00 4.30 H new ATOM 0 HG13 ILE A 30 1.893 -2.160 -7.563 1.00 4.30 H new ATOM 0 HG21 ILE A 30 -0.015 -1.395 -9.560 1.00 74.43 H new ATOM 0 HG22 ILE A 30 -0.338 0.295 -9.106 1.00 74.43 H new ATOM 0 HG23 ILE A 30 1.326 -0.334 -9.067 1.00 74.43 H new ATOM 0 HD11 ILE A 30 1.587 -3.486 -5.530 1.00 43.30 H new ATOM 0 HD12 ILE A 30 1.492 -1.747 -5.161 1.00 43.30 H new ATOM 0 HD13 ILE A 30 0.004 -2.720 -5.253 1.00 43.30 H new ATOM 443 N TYR A 31 -0.896 2.044 -7.041 1.00 72.34 N ATOM 444 CA TYR A 31 -1.217 3.323 -7.664 1.00 21.44 C ATOM 445 C TYR A 31 -1.250 4.440 -6.626 1.00 11.55 C ATOM 446 O TYR A 31 -1.769 5.526 -6.885 1.00 62.33 O ATOM 447 CB TYR A 31 -2.563 3.240 -8.385 1.00 24.23 C ATOM 448 CG TYR A 31 -3.691 2.746 -7.507 1.00 22.24 C ATOM 449 CD1 TYR A 31 -4.329 3.600 -6.617 1.00 73.01 C ATOM 450 CD2 TYR A 31 -4.117 1.425 -7.568 1.00 31.52 C ATOM 451 CE1 TYR A 31 -5.360 3.153 -5.813 1.00 2.55 C ATOM 452 CE2 TYR A 31 -5.147 0.969 -6.768 1.00 0.41 C ATOM 453 CZ TYR A 31 -5.765 1.837 -5.891 1.00 71.13 C ATOM 454 OH TYR A 31 -6.791 1.389 -5.093 1.00 75.24 O ATOM 0 H TYR A 31 -1.651 1.645 -6.484 1.00 72.34 H new ATOM 0 HA TYR A 31 -0.438 3.550 -8.391 1.00 21.44 H new ATOM 0 HB2 TYR A 31 -2.820 4.226 -8.772 1.00 24.23 H new ATOM 0 HB3 TYR A 31 -2.465 2.576 -9.244 1.00 24.23 H new ATOM 0 HD1 TYR A 31 -4.014 4.631 -6.552 1.00 73.01 H new ATOM 0 HD2 TYR A 31 -3.635 0.743 -8.253 1.00 31.52 H new ATOM 0 HE1 TYR A 31 -5.846 3.831 -5.127 1.00 2.55 H new ATOM 0 HE2 TYR A 31 -5.467 -0.061 -6.829 1.00 0.41 H new ATOM 0 HH TYR A 31 -7.114 0.526 -5.428 1.00 75.24 H new ATOM 463 N GLN A 32 -0.693 4.165 -5.451 1.00 72.23 N ATOM 464 CA GLN A 32 -0.660 5.147 -4.374 1.00 23.25 C ATOM 465 C GLN A 32 0.669 5.896 -4.360 1.00 54.34 C ATOM 466 O GLN A 32 0.723 7.078 -4.022 1.00 13.13 O ATOM 467 CB GLN A 32 -0.886 4.462 -3.024 1.00 52.41 C ATOM 468 CG GLN A 32 -2.353 4.254 -2.687 1.00 73.20 C ATOM 469 CD GLN A 32 -2.896 5.322 -1.758 1.00 33.22 C ATOM 470 OE1 GLN A 32 -2.223 5.742 -0.816 1.00 5.23 O ATOM 471 NE2 GLN A 32 -4.119 5.767 -2.018 1.00 52.23 N ATOM 0 H GLN A 32 -0.259 3.271 -5.221 1.00 72.23 H new ATOM 0 HA GLN A 32 -1.460 5.866 -4.548 1.00 23.25 H new ATOM 0 HB2 GLN A 32 -0.382 3.496 -3.027 1.00 52.41 H new ATOM 0 HB3 GLN A 32 -0.423 5.061 -2.240 1.00 52.41 H new ATOM 0 HG2 GLN A 32 -2.936 4.248 -3.608 1.00 73.20 H new ATOM 0 HG3 GLN A 32 -2.480 3.276 -2.223 1.00 73.20 H new ATOM 0 HE21 GLN A 32 -4.641 5.391 -2.809 1.00 52.23 H new ATOM 0 HE22 GLN A 32 -4.537 6.485 -1.426 1.00 52.23 H new ATOM 478 N PHE A 33 1.738 5.200 -4.732 1.00 32.14 N ATOM 479 CA PHE A 33 3.068 5.799 -4.761 1.00 60.53 C ATOM 480 C PHE A 33 3.328 6.479 -6.103 1.00 12.15 C ATOM 481 O PHE A 33 4.327 7.177 -6.274 1.00 52.44 O ATOM 482 CB PHE A 33 4.136 4.734 -4.502 1.00 34.14 C ATOM 483 CG PHE A 33 4.331 3.788 -5.650 1.00 62.33 C ATOM 484 CD1 PHE A 33 5.183 4.111 -6.694 1.00 73.44 C ATOM 485 CD2 PHE A 33 3.662 2.574 -5.686 1.00 1.10 C ATOM 486 CE1 PHE A 33 5.363 3.241 -7.754 1.00 21.34 C ATOM 487 CE2 PHE A 33 3.839 1.700 -6.743 1.00 24.32 C ATOM 488 CZ PHE A 33 4.692 2.033 -7.777 1.00 54.31 C ATOM 0 H PHE A 33 1.710 4.221 -5.017 1.00 32.14 H new ATOM 0 HA PHE A 33 3.117 6.552 -3.975 1.00 60.53 H new ATOM 0 HB2 PHE A 33 5.083 5.227 -4.283 1.00 34.14 H new ATOM 0 HB3 PHE A 33 3.861 4.164 -3.615 1.00 34.14 H new ATOM 0 HD1 PHE A 33 5.712 5.052 -6.680 1.00 73.44 H new ATOM 0 HD2 PHE A 33 2.995 2.308 -4.879 1.00 1.10 H new ATOM 0 HE1 PHE A 33 6.028 3.505 -8.563 1.00 21.34 H new ATOM 0 HE2 PHE A 33 3.311 0.758 -6.760 1.00 24.32 H new ATOM 0 HZ PHE A 33 4.834 1.351 -8.602 1.00 54.31 H new ATOM 497 N THR A 34 2.420 6.270 -7.051 1.00 62.52 N ATOM 498 CA THR A 34 2.551 6.859 -8.377 1.00 52.40 C ATOM 499 C THR A 34 1.332 7.707 -8.724 1.00 4.02 C ATOM 500 O THR A 34 1.447 8.911 -8.955 1.00 25.14 O ATOM 501 CB THR A 34 2.734 5.778 -9.459 1.00 60.51 C ATOM 502 OG1 THR A 34 2.050 6.162 -10.656 1.00 73.34 O ATOM 503 CG2 THR A 34 2.206 4.435 -8.975 1.00 64.32 C ATOM 0 H THR A 34 1.586 5.697 -6.925 1.00 62.52 H new ATOM 0 HA THR A 34 3.438 7.492 -8.354 1.00 52.40 H new ATOM 0 HB THR A 34 3.799 5.679 -9.667 1.00 60.51 H new ATOM 0 HG1 THR A 34 1.159 5.754 -10.669 1.00 73.34 H new ATOM 0 HG21 THR A 34 2.346 3.687 -9.755 1.00 64.32 H new ATOM 0 HG22 THR A 34 2.749 4.132 -8.080 1.00 64.32 H new ATOM 0 HG23 THR A 34 1.145 4.524 -8.743 1.00 64.32 H new ATOM 511 N ASP A 35 0.166 7.073 -8.758 1.00 44.44 N ATOM 512 CA ASP A 35 -1.074 7.770 -9.076 1.00 74.43 C ATOM 513 C ASP A 35 -0.928 8.586 -10.356 1.00 63.45 C ATOM 514 O ASP A 35 -1.157 9.795 -10.366 1.00 62.31 O ATOM 515 CB ASP A 35 -1.481 8.684 -7.919 1.00 13.02 C ATOM 516 CG ASP A 35 -2.975 8.937 -7.878 1.00 54.30 C ATOM 517 OD1 ASP A 35 -3.512 9.477 -8.867 1.00 51.04 O ATOM 518 OD2 ASP A 35 -3.607 8.596 -6.857 1.00 53.12 O ATOM 0 H ASP A 35 0.053 6.077 -8.569 1.00 44.44 H new ATOM 0 HA ASP A 35 -1.852 7.022 -9.231 1.00 74.43 H new ATOM 0 HB2 ASP A 35 -1.166 8.235 -6.977 1.00 13.02 H new ATOM 0 HB3 ASP A 35 -0.957 9.635 -8.010 1.00 13.02 H new ATOM 522 N LYS A 36 -0.542 7.916 -11.438 1.00 72.31 N ATOM 523 CA LYS A 36 -0.364 8.577 -12.725 1.00 70.15 C ATOM 524 C LYS A 36 -1.615 9.360 -13.111 1.00 65.32 C ATOM 525 O LYS A 36 -2.686 9.162 -12.536 1.00 44.41 O ATOM 526 CB LYS A 36 -0.040 7.546 -13.809 1.00 1.41 C ATOM 527 CG LYS A 36 1.196 6.716 -13.509 1.00 72.35 C ATOM 528 CD LYS A 36 2.383 7.593 -13.149 1.00 64.12 C ATOM 529 CE LYS A 36 3.699 6.854 -13.333 1.00 65.54 C ATOM 530 NZ LYS A 36 4.095 6.774 -14.767 1.00 63.34 N1+ ATOM 0 H LYS A 36 -0.347 6.915 -11.448 1.00 72.31 H new ATOM 0 HA LYS A 36 0.468 9.276 -12.636 1.00 70.15 H new ATOM 0 HB2 LYS A 36 -0.894 6.880 -13.932 1.00 1.41 H new ATOM 0 HB3 LYS A 36 0.101 8.062 -14.759 1.00 1.41 H new ATOM 0 HG2 LYS A 36 0.985 6.032 -12.687 1.00 72.35 H new ATOM 0 HG3 LYS A 36 1.444 6.105 -14.377 1.00 72.35 H new ATOM 0 HD2 LYS A 36 2.377 8.488 -13.771 1.00 64.12 H new ATOM 0 HD3 LYS A 36 2.292 7.923 -12.114 1.00 64.12 H new ATOM 0 HE2 LYS A 36 4.482 7.360 -12.768 1.00 65.54 H new ATOM 0 HE3 LYS A 36 3.611 5.848 -12.924 1.00 65.54 H new ATOM 0 HZ1 LYS A 36 5.029 6.323 -14.845 1.00 63.34 H new ATOM 0 HZ2 LYS A 36 3.394 6.211 -15.290 1.00 63.34 H new ATOM 0 HZ3 LYS A 36 4.139 7.732 -15.169 1.00 63.34 H new ATOM 540 N ASP A 37 -1.472 10.248 -14.090 1.00 74.10 N ATOM 541 CA ASP A 37 -2.591 11.059 -14.555 1.00 22.34 C ATOM 542 C ASP A 37 -3.419 10.302 -15.589 1.00 0.24 C ATOM 543 O ASP A 37 -2.884 9.781 -16.567 1.00 61.03 O ATOM 544 CB ASP A 37 -2.082 12.372 -15.152 1.00 53.04 C ATOM 545 CG ASP A 37 -1.753 13.403 -14.091 1.00 63.32 C ATOM 546 OD1 ASP A 37 -1.161 13.022 -13.059 1.00 2.14 O ATOM 547 OD2 ASP A 37 -2.087 14.589 -14.291 1.00 2.04 O ATOM 0 H ASP A 37 -0.593 10.424 -14.576 1.00 74.10 H new ATOM 0 HA ASP A 37 -3.228 11.281 -13.699 1.00 22.34 H new ATOM 0 HB2 ASP A 37 -1.193 12.175 -15.750 1.00 53.04 H new ATOM 0 HB3 ASP A 37 -2.836 12.777 -15.826 1.00 53.04 H new ATOM 551 N LYS A 38 -4.727 10.244 -15.364 1.00 12.25 N ATOM 552 CA LYS A 38 -5.630 9.551 -16.275 1.00 11.14 C ATOM 553 C LYS A 38 -5.902 10.393 -17.518 1.00 23.15 C ATOM 554 O LYS A 38 -5.923 11.622 -17.453 1.00 23.22 O ATOM 555 CB LYS A 38 -6.948 9.225 -15.569 1.00 32.31 C ATOM 556 CG LYS A 38 -7.790 8.191 -16.298 1.00 4.21 C ATOM 557 CD LYS A 38 -7.074 6.854 -16.388 1.00 43.34 C ATOM 558 CE LYS A 38 -6.982 6.368 -17.827 1.00 71.12 C ATOM 559 NZ LYS A 38 -5.617 5.875 -18.160 1.00 53.21 N1+ ATOM 0 H LYS A 38 -5.186 10.669 -14.558 1.00 12.25 H new ATOM 0 HA LYS A 38 -5.151 8.622 -16.585 1.00 11.14 H new ATOM 0 HB2 LYS A 38 -6.732 8.862 -14.564 1.00 32.31 H new ATOM 0 HB3 LYS A 38 -7.528 10.141 -15.459 1.00 32.31 H new ATOM 0 HG2 LYS A 38 -8.740 8.062 -15.779 1.00 4.21 H new ATOM 0 HG3 LYS A 38 -8.021 8.550 -17.301 1.00 4.21 H new ATOM 0 HD2 LYS A 38 -6.072 6.948 -15.969 1.00 43.34 H new ATOM 0 HD3 LYS A 38 -7.603 6.115 -15.786 1.00 43.34 H new ATOM 0 HE2 LYS A 38 -7.706 5.569 -17.987 1.00 71.12 H new ATOM 0 HE3 LYS A 38 -7.249 7.181 -18.502 1.00 71.12 H new ATOM 0 HZ1 LYS A 38 -5.596 5.553 -19.149 1.00 53.21 H new ATOM 0 HZ2 LYS A 38 -4.929 6.644 -18.032 1.00 53.21 H new ATOM 0 HZ3 LYS A 38 -5.371 5.083 -17.533 1.00 53.21 H new ATOM 569 N ASP A 39 -6.110 9.724 -18.646 1.00 41.11 N ATOM 570 CA ASP A 39 -6.383 10.411 -19.903 1.00 1.24 C ATOM 571 C ASP A 39 -7.602 11.318 -19.773 1.00 14.13 C ATOM 572 O ASP A 39 -7.749 12.287 -20.516 1.00 0.02 O ATOM 573 CB ASP A 39 -6.604 9.396 -21.026 1.00 34.21 C ATOM 574 CG ASP A 39 -7.075 10.048 -22.311 1.00 32.15 C ATOM 575 OD1 ASP A 39 -6.589 11.155 -22.628 1.00 54.23 O ATOM 576 OD2 ASP A 39 -7.929 9.452 -23.000 1.00 10.44 O ATOM 0 H ASP A 39 -6.095 8.707 -18.716 1.00 41.11 H new ATOM 0 HA ASP A 39 -5.518 11.028 -20.147 1.00 1.24 H new ATOM 0 HB2 ASP A 39 -5.675 8.859 -21.214 1.00 34.21 H new ATOM 0 HB3 ASP A 39 -7.340 8.658 -20.705 1.00 34.21 H new ATOM 580 N ASN A 40 -8.474 10.996 -18.823 1.00 13.20 N ATOM 581 CA ASN A 40 -9.683 11.781 -18.597 1.00 24.04 C ATOM 582 C ASN A 40 -9.849 12.109 -17.115 1.00 63.22 C ATOM 583 O ASN A 40 -10.701 11.537 -16.434 1.00 25.01 O ATOM 584 CB ASN A 40 -10.911 11.024 -19.104 1.00 22.44 C ATOM 585 CG ASN A 40 -11.113 11.185 -20.598 1.00 3.02 C ATOM 586 OD1 ASN A 40 -11.158 12.302 -21.113 1.00 73.13 O ATOM 587 ND2 ASN A 40 -11.236 10.065 -21.303 1.00 3.54 N ATOM 0 H ASN A 40 -8.366 10.198 -18.198 1.00 13.20 H new ATOM 0 HA ASN A 40 -9.588 12.716 -19.150 1.00 24.04 H new ATOM 0 HB2 ASN A 40 -10.806 9.965 -18.866 1.00 22.44 H new ATOM 0 HB3 ASN A 40 -11.797 11.382 -18.580 1.00 22.44 H new ATOM 0 HD21 ASN A 40 -11.374 10.110 -22.313 1.00 3.54 H new ATOM 0 HD22 ASN A 40 -11.192 9.160 -20.834 1.00 3.54 H new ATOM 593 N VAL A 41 -9.030 13.033 -16.623 1.00 52.15 N ATOM 594 CA VAL A 41 -9.087 13.438 -15.224 1.00 50.15 C ATOM 595 C VAL A 41 -9.335 14.937 -15.095 1.00 63.13 C ATOM 596 O VAL A 41 -8.851 15.728 -15.904 1.00 62.15 O ATOM 597 CB VAL A 41 -7.786 13.078 -14.482 1.00 51.32 C ATOM 598 CG1 VAL A 41 -6.583 13.682 -15.191 1.00 61.54 C ATOM 599 CG2 VAL A 41 -7.852 13.544 -13.036 1.00 15.34 C ATOM 0 H VAL A 41 -8.319 13.515 -17.173 1.00 52.15 H new ATOM 0 HA VAL A 41 -9.917 12.895 -14.771 1.00 50.15 H new ATOM 0 HB VAL A 41 -7.673 11.994 -14.486 1.00 51.32 H new ATOM 0 HG11 VAL A 41 -5.673 13.417 -14.653 1.00 61.54 H new ATOM 0 HG12 VAL A 41 -6.528 13.295 -16.209 1.00 61.54 H new ATOM 0 HG13 VAL A 41 -6.685 14.767 -15.220 1.00 61.54 H new ATOM 0 HG21 VAL A 41 -6.925 13.282 -12.526 1.00 15.34 H new ATOM 0 HG22 VAL A 41 -7.988 14.625 -13.008 1.00 15.34 H new ATOM 0 HG23 VAL A 41 -8.691 13.060 -12.536 1.00 15.34 H new ATOM 609 N ALA A 42 -10.092 15.320 -14.073 1.00 51.31 N ATOM 610 CA ALA A 42 -10.402 16.725 -13.836 1.00 11.43 C ATOM 611 C ALA A 42 -9.266 17.421 -13.094 1.00 20.33 C ATOM 612 O ALA A 42 -8.425 16.783 -12.459 1.00 3.33 O ATOM 613 CB ALA A 42 -11.702 16.855 -13.057 1.00 60.44 C ATOM 0 H ALA A 42 -10.502 14.677 -13.395 1.00 51.31 H new ATOM 0 HA ALA A 42 -10.521 17.213 -14.803 1.00 11.43 H new ATOM 0 HB1 ALA A 42 -11.921 17.909 -12.887 1.00 60.44 H new ATOM 0 HB2 ALA A 42 -12.514 16.403 -13.626 1.00 60.44 H new ATOM 0 HB3 ALA A 42 -11.604 16.346 -12.098 1.00 60.44 H new ATOM 619 N PRO A 43 -9.238 18.759 -13.173 1.00 31.14 N ATOM 620 CA PRO A 43 -8.209 19.570 -12.514 1.00 73.32 C ATOM 621 C PRO A 43 -8.353 19.566 -10.996 1.00 63.32 C ATOM 622 O PRO A 43 -7.366 19.687 -10.269 1.00 64.04 O ATOM 623 CB PRO A 43 -8.455 20.975 -13.070 1.00 72.22 C ATOM 624 CG PRO A 43 -9.895 20.983 -13.457 1.00 63.21 C ATOM 625 CD PRO A 43 -10.208 19.584 -13.912 1.00 54.13 C ATOM 0 HA PRO A 43 -7.206 19.190 -12.706 1.00 73.32 H new ATOM 0 HB2 PRO A 43 -8.242 21.739 -12.323 1.00 72.22 H new ATOM 0 HB3 PRO A 43 -7.814 21.179 -13.927 1.00 72.22 H new ATOM 0 HG2 PRO A 43 -10.524 21.269 -12.614 1.00 63.21 H new ATOM 0 HG3 PRO A 43 -10.081 21.704 -14.253 1.00 63.21 H new ATOM 0 HD2 PRO A 43 -11.235 19.305 -13.676 1.00 54.13 H new ATOM 0 HD3 PRO A 43 -10.088 19.476 -14.990 1.00 54.13 H new ATOM 630 N ARG A 44 -9.586 19.424 -10.523 1.00 14.32 N ATOM 631 CA ARG A 44 -9.857 19.404 -9.090 1.00 52.33 C ATOM 632 C ARG A 44 -8.972 18.383 -8.383 1.00 32.31 C ATOM 633 O ARG A 44 -8.396 18.667 -7.334 1.00 25.42 O ATOM 634 CB ARG A 44 -11.331 19.083 -8.833 1.00 33.42 C ATOM 635 CG ARG A 44 -11.929 19.856 -7.669 1.00 0.12 C ATOM 636 CD ARG A 44 -11.192 19.566 -6.371 1.00 62.20 C ATOM 637 NE ARG A 44 -10.161 20.562 -6.093 1.00 32.33 N ATOM 638 CZ ARG A 44 -10.419 21.772 -5.610 1.00 20.04 C ATOM 639 NH1 ARG A 44 -11.668 22.135 -5.352 1.00 60.34 N ATOM 640 NH2 ARG A 44 -9.427 22.623 -5.382 1.00 2.12 N ATOM 0 H ARG A 44 -10.414 19.321 -11.110 1.00 14.32 H new ATOM 0 HA ARG A 44 -9.632 20.392 -8.689 1.00 52.33 H new ATOM 0 HB2 ARG A 44 -11.904 19.300 -9.735 1.00 33.42 H new ATOM 0 HB3 ARG A 44 -11.433 18.015 -8.640 1.00 33.42 H new ATOM 0 HG2 ARG A 44 -11.888 20.924 -7.881 1.00 0.12 H new ATOM 0 HG3 ARG A 44 -12.981 19.593 -7.558 1.00 0.12 H new ATOM 0 HD2 ARG A 44 -11.905 19.542 -5.547 1.00 62.20 H new ATOM 0 HD3 ARG A 44 -10.736 18.578 -6.426 1.00 62.20 H new ATOM 0 HE ARG A 44 -9.189 20.315 -6.280 1.00 32.33 H new ATOM 0 HH11 ARG A 44 -12.434 21.484 -5.524 1.00 60.34 H new ATOM 0 HH12 ARG A 44 -11.863 23.065 -4.981 1.00 60.34 H new ATOM 0 HH21 ARG A 44 -8.464 22.348 -5.578 1.00 2.12 H new ATOM 0 HH22 ARG A 44 -9.627 23.552 -5.011 1.00 2.12 H new ATOM 651 N SER A 45 -8.869 17.192 -8.966 1.00 22.25 N ATOM 652 CA SER A 45 -8.057 16.127 -8.389 1.00 43.55 C ATOM 653 C SER A 45 -6.644 16.620 -8.095 1.00 34.24 C ATOM 654 O SER A 45 -6.134 17.518 -8.765 1.00 63.11 O ATOM 655 CB SER A 45 -8.004 14.927 -9.338 1.00 15.44 C ATOM 656 OG SER A 45 -7.459 13.790 -8.692 1.00 42.21 O ATOM 0 H SER A 45 -9.337 16.941 -9.837 1.00 22.25 H new ATOM 0 HA SER A 45 -8.518 15.819 -7.450 1.00 43.55 H new ATOM 0 HB2 SER A 45 -9.007 14.699 -9.697 1.00 15.44 H new ATOM 0 HB3 SER A 45 -7.402 15.176 -10.212 1.00 15.44 H new ATOM 0 HG SER A 45 -7.438 13.037 -9.319 1.00 42.21 H new ATOM 661 N LYS A 46 -6.016 16.026 -7.086 1.00 23.40 N ATOM 662 CA LYS A 46 -4.660 16.401 -6.701 1.00 11.00 C ATOM 663 C LYS A 46 -3.726 16.376 -7.906 1.00 0.54 C ATOM 664 O LYS A 46 -3.617 15.363 -8.598 1.00 4.43 O ATOM 665 CB LYS A 46 -4.136 15.457 -5.617 1.00 35.50 C ATOM 666 CG LYS A 46 -4.627 15.801 -4.221 1.00 62.52 C ATOM 667 CD LYS A 46 -3.707 16.798 -3.536 1.00 3.10 C ATOM 668 CE LYS A 46 -2.526 16.103 -2.875 1.00 54.50 C ATOM 669 NZ LYS A 46 -2.921 15.420 -1.613 1.00 32.10 N1+ ATOM 0 H LYS A 46 -6.424 15.282 -6.520 1.00 23.40 H new ATOM 0 HA LYS A 46 -4.689 17.417 -6.307 1.00 11.00 H new ATOM 0 HB2 LYS A 46 -4.437 14.438 -5.858 1.00 35.50 H new ATOM 0 HB3 LYS A 46 -3.046 15.477 -5.625 1.00 35.50 H new ATOM 0 HG2 LYS A 46 -5.634 16.215 -4.280 1.00 62.52 H new ATOM 0 HG3 LYS A 46 -4.690 14.892 -3.622 1.00 62.52 H new ATOM 0 HD2 LYS A 46 -3.343 17.521 -4.267 1.00 3.10 H new ATOM 0 HD3 LYS A 46 -4.268 17.357 -2.787 1.00 3.10 H new ATOM 0 HE2 LYS A 46 -2.101 15.374 -3.565 1.00 54.50 H new ATOM 0 HE3 LYS A 46 -1.746 16.834 -2.663 1.00 54.50 H new ATOM 0 HZ1 LYS A 46 -2.069 15.105 -1.107 1.00 32.10 H new ATOM 0 HZ2 LYS A 46 -3.455 16.081 -1.013 1.00 32.10 H new ATOM 0 HZ3 LYS A 46 -3.516 14.596 -1.835 1.00 32.10 H new ATOM 679 N ILE A 47 -3.053 17.496 -8.150 1.00 1.43 N ATOM 680 CA ILE A 47 -2.126 17.601 -9.270 1.00 43.53 C ATOM 681 C ILE A 47 -0.693 17.334 -8.824 1.00 41.43 C ATOM 682 O ILE A 47 -0.378 17.404 -7.636 1.00 45.34 O ATOM 683 CB ILE A 47 -2.195 18.991 -9.930 1.00 51.22 C ATOM 684 CG1 ILE A 47 -3.639 19.498 -9.951 1.00 43.35 C ATOM 685 CG2 ILE A 47 -1.627 18.937 -11.340 1.00 2.13 C ATOM 686 CD1 ILE A 47 -3.786 20.877 -10.557 1.00 73.23 C ATOM 0 H ILE A 47 -3.133 18.343 -7.587 1.00 1.43 H new ATOM 0 HA ILE A 47 -2.425 16.847 -9.998 1.00 43.53 H new ATOM 0 HB ILE A 47 -1.594 19.686 -9.344 1.00 51.22 H new ATOM 0 HG12 ILE A 47 -4.254 18.795 -10.513 1.00 43.35 H new ATOM 0 HG13 ILE A 47 -4.025 19.515 -8.932 1.00 43.35 H new ATOM 0 HG21 ILE A 47 -1.683 19.927 -11.793 1.00 2.13 H new ATOM 0 HG22 ILE A 47 -0.587 18.614 -11.301 1.00 2.13 H new ATOM 0 HG23 ILE A 47 -2.204 18.231 -11.938 1.00 2.13 H new ATOM 0 HD11 ILE A 47 -4.835 21.172 -10.539 1.00 73.23 H new ATOM 0 HD12 ILE A 47 -3.198 21.592 -9.982 1.00 73.23 H new ATOM 0 HD13 ILE A 47 -3.431 20.861 -11.587 1.00 73.23 H new ATOM 697 N SER A 48 0.173 17.029 -9.785 1.00 62.14 N ATOM 698 CA SER A 48 1.574 16.748 -9.492 1.00 30.22 C ATOM 699 C SER A 48 2.484 17.365 -10.550 1.00 34.14 C ATOM 700 O SER A 48 3.125 16.668 -11.337 1.00 55.31 O ATOM 701 CB SER A 48 1.810 15.239 -9.418 1.00 55.25 C ATOM 702 OG SER A 48 1.606 14.628 -10.681 1.00 25.42 O ATOM 0 H SER A 48 -0.071 16.970 -10.774 1.00 62.14 H new ATOM 0 HA SER A 48 1.813 17.193 -8.526 1.00 30.22 H new ATOM 0 HB2 SER A 48 2.826 15.043 -9.076 1.00 55.25 H new ATOM 0 HB3 SER A 48 1.136 14.798 -8.684 1.00 55.25 H new ATOM 0 HG SER A 48 2.199 15.040 -11.343 1.00 25.42 H new ATOM 707 N PRO A 49 2.544 18.705 -10.569 1.00 0.35 N ATOM 708 CA PRO A 49 3.372 19.447 -11.523 1.00 64.22 C ATOM 709 C PRO A 49 4.863 19.287 -11.245 1.00 32.54 C ATOM 710 O PRO A 49 5.661 19.112 -12.165 1.00 31.03 O ATOM 711 CB PRO A 49 2.943 20.901 -11.312 1.00 73.33 C ATOM 712 CG PRO A 49 2.429 20.944 -9.915 1.00 1.54 C ATOM 713 CD PRO A 49 1.807 19.599 -9.659 1.00 60.20 C ATOM 0 HA PRO A 49 3.233 19.091 -12.544 1.00 64.22 H new ATOM 0 HB2 PRO A 49 3.781 21.585 -11.447 1.00 73.33 H new ATOM 0 HB3 PRO A 49 2.174 21.195 -12.026 1.00 73.33 H new ATOM 0 HG2 PRO A 49 3.235 21.141 -9.209 1.00 1.54 H new ATOM 0 HG3 PRO A 49 1.696 21.742 -9.793 1.00 1.54 H new ATOM 0 HD2 PRO A 49 1.920 19.295 -8.618 1.00 60.20 H new ATOM 0 HD3 PRO A 49 0.739 19.602 -9.876 1.00 60.20 H new ATOM 718 N GLN A 50 5.231 19.347 -9.968 1.00 61.23 N ATOM 719 CA GLN A 50 6.627 19.209 -9.569 1.00 71.13 C ATOM 720 C GLN A 50 7.500 20.242 -10.274 1.00 32.12 C ATOM 721 O GLN A 50 8.700 20.039 -10.451 1.00 73.04 O ATOM 722 CB GLN A 50 7.131 17.799 -9.883 1.00 24.43 C ATOM 723 CG GLN A 50 6.849 16.792 -8.779 1.00 52.55 C ATOM 724 CD GLN A 50 5.506 16.108 -8.945 1.00 22.33 C ATOM 725 OE1 GLN A 50 4.674 16.122 -8.038 1.00 74.41 O ATOM 726 NE2 GLN A 50 5.289 15.503 -10.107 1.00 33.33 N ATOM 0 H GLN A 50 4.583 19.490 -9.194 1.00 61.23 H new ATOM 0 HA GLN A 50 6.690 19.380 -8.494 1.00 71.13 H new ATOM 0 HB2 GLN A 50 6.666 17.453 -10.806 1.00 24.43 H new ATOM 0 HB3 GLN A 50 8.205 17.838 -10.062 1.00 24.43 H new ATOM 0 HG2 GLN A 50 7.637 16.039 -8.768 1.00 52.55 H new ATOM 0 HG3 GLN A 50 6.878 17.298 -7.814 1.00 52.55 H new ATOM 0 HE21 GLN A 50 6.007 15.517 -10.831 1.00 33.33 H new ATOM 0 HE22 GLN A 50 4.404 15.025 -10.276 1.00 33.33 H new ATOM 733 N GLY A 51 6.888 21.353 -10.672 1.00 42.14 N ATOM 734 CA GLY A 51 7.624 22.402 -11.354 1.00 3.15 C ATOM 735 C GLY A 51 8.027 23.527 -10.420 1.00 50.13 C ATOM 736 O GLY A 51 7.870 24.703 -10.751 1.00 14.13 O ATOM 0 H GLY A 51 5.896 21.546 -10.534 1.00 42.14 H new ATOM 0 HA2 GLY A 51 8.517 21.977 -11.812 1.00 3.15 H new ATOM 0 HA3 GLY A 51 7.013 22.805 -12.161 1.00 3.15 H new ATOM 740 N TYR A 52 8.546 23.167 -9.252 1.00 55.40 N ATOM 741 CA TYR A 52 8.967 24.155 -8.267 1.00 24.32 C ATOM 742 C TYR A 52 10.489 24.195 -8.152 1.00 10.50 C ATOM 743 O TYR A 52 11.005 24.560 -7.097 1.00 62.41 O ATOM 744 CB TYR A 52 8.350 23.842 -6.902 1.00 44.44 C ATOM 745 CG TYR A 52 6.865 23.564 -6.960 1.00 24.33 C ATOM 746 CD1 TYR A 52 6.387 22.299 -7.279 1.00 25.05 C ATOM 747 CD2 TYR A 52 5.940 24.565 -6.693 1.00 2.53 C ATOM 748 CE1 TYR A 52 5.031 22.040 -7.332 1.00 42.34 C ATOM 749 CE2 TYR A 52 4.582 24.316 -6.743 1.00 44.43 C ATOM 750 CZ TYR A 52 4.133 23.052 -7.064 1.00 30.12 C ATOM 751 OH TYR A 52 2.782 22.798 -7.115 1.00 73.11 O ATOM 0 H TYR A 52 8.685 22.198 -8.964 1.00 55.40 H new ATOM 0 HA TYR A 52 8.619 25.133 -8.600 1.00 24.32 H new ATOM 0 HB2 TYR A 52 8.857 22.978 -6.473 1.00 44.44 H new ATOM 0 HB3 TYR A 52 8.528 24.682 -6.231 1.00 44.44 H new ATOM 0 HD1 TYR A 52 7.088 21.504 -7.489 1.00 25.05 H new ATOM 0 HD2 TYR A 52 6.289 25.556 -6.442 1.00 2.53 H new ATOM 0 HE1 TYR A 52 4.676 21.051 -7.582 1.00 42.34 H new ATOM 0 HE2 TYR A 52 3.876 25.106 -6.532 1.00 44.43 H new ATOM 0 HH TYR A 52 2.287 23.616 -6.900 1.00 73.11 H new HETATM 760 N NH2 A 53 11.164 23.824 -9.229 1.00 63.43 N TER 763 NH2 A 53