USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -3.62! C(o=-3.6!,f=-4.5!) USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.087 (180deg=0) USER MOD Single : A 8 TYR OH : rot 110:sc= -0.254 USER MOD Single : A 11 GLN : amide:sc= -2.25 K(o=-2.2,f=-3.9!) USER MOD Single : A 13 HIS : no HD1:sc= -0.1 X(o=-0.1,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.702 K(o=-0.7,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0429 X(o=-0.043,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.936 K(o=-0.94,f=-0.12) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -97:sc= 0.262 USER MOD Single : A 40 LYS NZ :NH3+ -173:sc= -0.017 (180deg=-0.17) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -52:sc= 0.502 USER MOD Single : A 45 SER OG : rot 180:sc= -0.485 USER MOD Single : A 47 ASN : amide:sc= 0.275 K(o=0.27,f=-2!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 153:sc= -0.133 (180deg=-0.686) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 165:sc= 0.869 (180deg=0.578) USER MOD Single : A 65 LYS NZ :NH3+ 167:sc= -0.0194 (180deg=-0.199) USER MOD Single : A 67 HIS : no HD1:sc= -0.0227 X(o=-0.023,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.800 -0.908 -0.537 1.00 65.20 N ATOM 2 CA GLY A 1 2.350 -0.466 -1.844 1.00 3.41 C ATOM 3 C GLY A 1 2.736 0.970 -2.136 1.00 71.31 C ATOM 4 O GLY A 1 3.198 1.687 -1.249 1.00 21.23 O ATOM 0 H1 GLY A 1 3.576 -1.591 -0.650 1.00 65.20 H new ATOM 0 H2 GLY A 1 3.136 -0.089 0.010 1.00 65.20 H new ATOM 0 H3 GLY A 1 2.011 -1.361 -0.033 1.00 65.20 H new ATOM 0 HA2 GLY A 1 2.774 -1.116 -2.610 1.00 3.41 H new ATOM 0 HA3 GLY A 1 1.266 -0.567 -1.905 1.00 3.41 H new ATOM 8 N GLU A 2 2.551 1.389 -3.385 1.00 21.04 N ATOM 9 CA GLU A 2 2.886 2.749 -3.791 1.00 40.32 C ATOM 10 C GLU A 2 1.870 3.747 -3.243 1.00 54.04 C ATOM 11 O GLU A 2 0.724 3.394 -2.969 1.00 10.34 O ATOM 12 CB GLU A 2 2.944 2.848 -5.316 1.00 1.11 C ATOM 13 CG GLU A 2 3.784 4.011 -5.819 1.00 53.43 C ATOM 14 CD GLU A 2 5.213 3.957 -5.317 1.00 3.41 C ATOM 15 OE1 GLU A 2 5.638 4.911 -4.630 1.00 62.15 O ATOM 16 OE2 GLU A 2 5.908 2.963 -5.611 1.00 65.32 O1- ATOM 0 H GLU A 2 2.172 0.807 -4.132 1.00 21.04 H new ATOM 0 HA GLU A 2 3.866 2.993 -3.380 1.00 40.32 H new ATOM 0 HB2 GLU A 2 3.348 1.919 -5.717 1.00 1.11 H new ATOM 0 HB3 GLU A 2 1.930 2.948 -5.704 1.00 1.11 H new ATOM 0 HG2 GLU A 2 3.785 4.009 -6.909 1.00 53.43 H new ATOM 0 HG3 GLU A 2 3.327 4.948 -5.503 1.00 53.43 H new ATOM 23 N GLU A 3 2.301 4.995 -3.085 1.00 31.33 N ATOM 24 CA GLU A 3 1.431 6.043 -2.568 1.00 74.33 C ATOM 25 C GLU A 3 1.982 7.425 -2.908 1.00 15.31 C ATOM 26 O GLU A 3 3.126 7.745 -2.586 1.00 33.44 O ATOM 27 CB GLU A 3 1.271 5.904 -1.053 1.00 41.00 C ATOM 28 CG GLU A 3 2.592 5.859 -0.303 1.00 12.42 C ATOM 29 CD GLU A 3 2.413 5.599 1.179 1.00 3.15 C ATOM 30 OE1 GLU A 3 3.252 4.876 1.759 1.00 24.20 O ATOM 31 OE2 GLU A 3 1.435 6.114 1.760 1.00 64.54 O1- ATOM 0 H GLU A 3 3.247 5.304 -3.308 1.00 31.33 H new ATOM 0 HA GLU A 3 0.455 5.934 -3.040 1.00 74.33 H new ATOM 0 HB2 GLU A 3 0.680 6.740 -0.680 1.00 41.00 H new ATOM 0 HB3 GLU A 3 0.709 4.995 -0.837 1.00 41.00 H new ATOM 0 HG2 GLU A 3 3.222 5.079 -0.731 1.00 12.42 H new ATOM 0 HG3 GLU A 3 3.116 6.805 -0.441 1.00 12.42 H new ATOM 38 N VAL A 4 1.159 8.240 -3.560 1.00 5.35 N ATOM 39 CA VAL A 4 1.563 9.588 -3.944 1.00 45.52 C ATOM 40 C VAL A 4 0.390 10.558 -3.857 1.00 52.14 C ATOM 41 O VAL A 4 -0.767 10.164 -3.999 1.00 72.32 O ATOM 42 CB VAL A 4 2.134 9.617 -5.374 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.528 9.008 -5.405 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.204 8.891 -6.333 1.00 74.25 C ATOM 0 H VAL A 4 0.209 7.991 -3.833 1.00 5.35 H new ATOM 0 HA VAL A 4 2.340 9.897 -3.245 1.00 45.52 H new ATOM 0 HB VAL A 4 2.211 10.656 -5.695 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.915 9.037 -6.423 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.188 9.576 -4.749 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.481 7.974 -5.064 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.623 8.921 -7.339 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.093 7.854 -6.017 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.228 9.377 -6.332 1.00 74.25 H new ATOM 54 N ARG A 5 0.698 11.830 -3.621 1.00 24.13 N ATOM 55 CA ARG A 5 -0.329 12.857 -3.513 1.00 15.21 C ATOM 56 C ARG A 5 0.132 14.158 -4.165 1.00 32.42 C ATOM 57 O ARG A 5 1.327 14.446 -4.222 1.00 12.31 O ATOM 58 CB ARG A 5 -0.681 13.107 -2.045 1.00 13.41 C ATOM 59 CG ARG A 5 0.290 14.038 -1.337 1.00 5.20 C ATOM 60 CD ARG A 5 1.696 13.460 -1.307 1.00 11.11 C ATOM 61 NE ARG A 5 2.466 13.952 -0.168 1.00 23.40 N ATOM 62 CZ ARG A 5 2.197 13.634 1.093 1.00 63.22 C ATOM 63 NH1 ARG A 5 1.182 12.827 1.376 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.943 14.122 2.076 1.00 4.23 N ATOM 0 H ARG A 5 1.651 12.173 -3.501 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.217 12.502 -4.036 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.684 13.530 -1.987 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.706 12.153 -1.518 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.303 15.004 -1.842 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.053 14.216 -0.318 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.640 12.372 -1.264 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.213 13.716 -2.232 1.00 11.11 H new ATOM 0 HE ARG A 5 3.254 14.574 -0.351 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.606 12.449 0.624 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.978 12.585 2.346 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.724 14.742 1.864 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.735 13.877 3.044 1.00 4.23 H new ATOM 78 N ASP A 6 -0.825 14.939 -4.656 1.00 51.41 N ATOM 79 CA ASP A 6 -0.517 16.208 -5.303 1.00 61.20 C ATOM 80 C ASP A 6 -0.359 17.320 -4.271 1.00 34.20 C ATOM 81 O ASP A 6 -1.280 17.608 -3.508 1.00 22.31 O ATOM 82 CB ASP A 6 -1.617 16.575 -6.302 1.00 32.32 C ATOM 83 CG ASP A 6 -2.976 16.707 -5.644 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.351 17.841 -5.279 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.665 15.677 -5.495 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.819 14.715 -4.618 1.00 51.41 H new ATOM 0 HA ASP A 6 0.427 16.096 -5.837 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.361 17.515 -6.791 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.666 15.813 -7.080 1.00 32.32 H new ATOM 90 N ALA A 7 0.816 17.942 -4.254 1.00 44.54 N ATOM 91 CA ALA A 7 1.095 19.023 -3.316 1.00 31.34 C ATOM 92 C ALA A 7 2.218 19.917 -3.829 1.00 23.34 C ATOM 93 O ALA A 7 2.983 19.527 -4.711 1.00 10.40 O ATOM 94 CB ALA A 7 1.450 18.457 -1.950 1.00 73.55 C ATOM 0 H ALA A 7 1.590 17.716 -4.879 1.00 44.54 H new ATOM 0 HA ALA A 7 0.196 19.632 -3.222 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.656 19.275 -1.260 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.616 17.865 -1.573 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.333 17.824 -2.037 1.00 73.55 H new ATOM 100 N TYR A 8 2.311 21.119 -3.272 1.00 72.00 N ATOM 101 CA TYR A 8 3.339 22.071 -3.675 1.00 3.53 C ATOM 102 C TYR A 8 4.700 21.677 -3.108 1.00 63.13 C ATOM 103 O TYR A 8 4.923 21.743 -1.898 1.00 53.40 O ATOM 104 CB TYR A 8 2.970 23.481 -3.209 1.00 74.04 C ATOM 105 CG TYR A 8 2.187 24.272 -4.235 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.805 24.379 -4.149 1.00 12.54 C ATOM 107 CD2 TYR A 8 2.831 24.909 -5.288 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.086 25.100 -5.084 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.122 25.632 -6.226 1.00 31.13 C ATOM 110 CZ TYR A 8 0.750 25.724 -6.120 1.00 21.21 C ATOM 111 OH TYR A 8 0.038 26.443 -7.054 1.00 41.15 O ATOM 0 H TYR A 8 1.687 21.457 -2.540 1.00 72.00 H new ATOM 0 HA TYR A 8 3.401 22.059 -4.763 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.384 23.410 -2.293 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.883 24.024 -2.963 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.284 23.891 -3.339 1.00 12.54 H new ATOM 0 HD2 TYR A 8 3.905 24.837 -5.374 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.988 25.174 -5.004 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.638 26.123 -7.038 1.00 31.13 H new ATOM 0 HH TYR A 8 0.222 27.399 -6.941 1.00 41.15 H new ATOM 121 N ILE A 9 5.606 21.269 -3.990 1.00 23.20 N ATOM 122 CA ILE A 9 6.945 20.866 -3.578 1.00 33.42 C ATOM 123 C ILE A 9 7.732 22.052 -3.031 1.00 11.44 C ATOM 124 O ILE A 9 7.528 23.191 -3.449 1.00 25.41 O ATOM 125 CB ILE A 9 7.728 20.239 -4.747 1.00 34.14 C ATOM 126 CG1 ILE A 9 8.975 19.521 -4.226 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.108 21.307 -5.762 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.795 18.868 -5.318 1.00 31.21 C ATOM 0 H ILE A 9 5.437 21.209 -4.994 1.00 23.20 H new ATOM 0 HA ILE A 9 6.823 20.121 -2.792 1.00 33.42 H new ATOM 0 HB ILE A 9 7.091 19.506 -5.242 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.600 20.236 -3.692 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.673 18.761 -3.505 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.661 20.849 -6.582 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.205 21.777 -6.151 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.731 22.061 -5.281 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.663 18.378 -4.877 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.186 18.128 -5.838 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.127 19.627 -6.026 1.00 31.21 H new ATOM 140 N ALA A 10 8.633 21.774 -2.095 1.00 23.32 N ATOM 141 CA ALA A 10 9.454 22.817 -1.492 1.00 32.12 C ATOM 142 C ALA A 10 10.824 22.278 -1.097 1.00 53.24 C ATOM 143 O ALA A 10 10.935 21.184 -0.545 1.00 73.00 O ATOM 144 CB ALA A 10 8.750 23.411 -0.281 1.00 34.32 C ATOM 0 H ALA A 10 8.813 20.836 -1.738 1.00 23.32 H new ATOM 0 HA ALA A 10 9.601 23.602 -2.234 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.375 24.188 0.158 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.798 23.842 -0.589 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.572 22.628 0.457 1.00 34.32 H new ATOM 150 N GLN A 11 11.866 23.052 -1.386 1.00 45.11 N ATOM 151 CA GLN A 11 13.230 22.650 -1.061 1.00 42.22 C ATOM 152 C GLN A 11 13.338 22.220 0.398 1.00 4.13 C ATOM 153 O GLN A 11 12.520 22.589 1.241 1.00 10.31 O ATOM 154 CB GLN A 11 14.202 23.797 -1.341 1.00 62.51 C ATOM 155 CG GLN A 11 13.698 25.151 -0.870 1.00 14.52 C ATOM 156 CD GLN A 11 14.761 26.229 -0.944 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.334 26.623 0.072 1.00 41.05 O ATOM 158 NE2 GLN A 11 15.031 26.712 -2.152 1.00 51.20 N ATOM 0 H GLN A 11 11.792 23.960 -1.844 1.00 45.11 H new ATOM 0 HA GLN A 11 13.491 21.800 -1.691 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.153 23.583 -0.853 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.396 23.844 -2.412 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.843 25.447 -1.478 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.344 25.065 0.157 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.531 26.356 -2.967 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.738 27.439 -2.264 1.00 51.20 H new ATOM 167 N PRO A 12 14.370 21.419 0.704 1.00 25.12 N ATOM 168 CA PRO A 12 14.608 20.921 2.062 1.00 33.44 C ATOM 169 C PRO A 12 15.055 22.025 3.014 1.00 51.53 C ATOM 170 O PRO A 12 15.151 21.815 4.224 1.00 15.13 O ATOM 171 CB PRO A 12 15.728 19.894 1.871 1.00 64.03 C ATOM 172 CG PRO A 12 16.434 20.329 0.634 1.00 75.42 C ATOM 173 CD PRO A 12 15.382 20.939 -0.251 1.00 64.31 C ATOM 0 HA PRO A 12 13.704 20.509 2.510 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.402 19.880 2.727 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.327 18.886 1.764 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.217 21.052 0.865 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.916 19.484 0.142 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.786 21.754 -0.852 1.00 64.31 H new ATOM 0 HD3 PRO A 12 14.966 20.207 -0.944 1.00 64.31 H new ATOM 181 N HIS A 13 15.329 23.203 2.461 1.00 20.30 N ATOM 182 CA HIS A 13 15.765 24.342 3.262 1.00 41.11 C ATOM 183 C HIS A 13 14.581 25.230 3.633 1.00 63.24 C ATOM 184 O HIS A 13 14.716 26.447 3.740 1.00 43.00 O ATOM 185 CB HIS A 13 16.810 25.157 2.500 1.00 74.54 C ATOM 186 CG HIS A 13 18.192 24.585 2.583 1.00 62.11 C ATOM 187 ND1 HIS A 13 19.300 25.338 2.909 1.00 54.22 N ATOM 188 CD2 HIS A 13 18.642 23.325 2.381 1.00 11.51 C ATOM 189 CE1 HIS A 13 20.372 24.567 2.903 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.000 23.339 2.587 1.00 72.22 N ATOM 0 H HIS A 13 15.257 23.394 1.462 1.00 20.30 H new ATOM 0 HA HIS A 13 16.212 23.960 4.180 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.515 25.223 1.453 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.822 26.174 2.892 1.00 74.54 H new ATOM 0 HD2 HIS A 13 18.044 22.468 2.108 1.00 11.51 H new ATOM 0 HE1 HIS A 13 21.381 24.886 3.119 1.00 12.20 H new ATOM 0 HE2 HIS A 13 20.620 22.533 2.509 1.00 72.22 H new ATOM 198 N ASN A 14 13.421 24.611 3.827 1.00 44.24 N ATOM 199 CA ASN A 14 12.213 25.346 4.185 1.00 10.33 C ATOM 200 C ASN A 14 11.993 26.523 3.240 1.00 72.31 C ATOM 201 O ASN A 14 12.211 27.678 3.607 1.00 70.12 O ATOM 202 CB ASN A 14 12.304 25.846 5.628 1.00 64.32 C ATOM 203 CG ASN A 14 10.962 25.824 6.334 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.856 25.380 7.477 1.00 31.52 O ATOM 205 ND2 ASN A 14 9.929 26.304 5.653 1.00 73.01 N ATOM 0 H ASN A 14 13.292 23.603 3.742 1.00 44.24 H new ATOM 0 HA ASN A 14 11.365 24.668 4.096 1.00 10.33 H new ATOM 0 HB2 ASN A 14 13.012 25.227 6.180 1.00 64.32 H new ATOM 0 HB3 ASN A 14 12.697 26.863 5.633 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.001 26.315 6.075 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.064 26.662 4.707 1.00 73.01 H new ATOM 212 N CYS A 15 11.559 26.223 2.021 1.00 23.22 N ATOM 213 CA CYS A 15 11.307 27.254 1.022 1.00 52.52 C ATOM 214 C CYS A 15 10.711 26.650 -0.246 1.00 64.23 C ATOM 215 O CYS A 15 10.803 25.444 -0.475 1.00 41.43 O ATOM 216 CB CYS A 15 12.604 27.994 0.686 1.00 4.23 C ATOM 217 SG CYS A 15 12.480 29.807 0.814 1.00 14.13 S ATOM 0 H CYS A 15 11.374 25.272 1.701 1.00 23.22 H new ATOM 0 HA CYS A 15 10.589 27.961 1.438 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.392 27.646 1.354 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.907 27.732 -0.328 1.00 4.23 H new ATOM 222 N VAL A 16 10.100 27.498 -1.068 1.00 5.22 N ATOM 223 CA VAL A 16 9.490 27.049 -2.313 1.00 34.21 C ATOM 224 C VAL A 16 10.515 26.994 -3.439 1.00 23.20 C ATOM 225 O VAL A 16 11.227 27.966 -3.692 1.00 3.23 O ATOM 226 CB VAL A 16 8.329 27.972 -2.734 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.198 27.904 -1.720 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.821 29.402 -2.902 1.00 65.42 C ATOM 0 H VAL A 16 10.015 28.499 -0.894 1.00 5.22 H new ATOM 0 HA VAL A 16 9.101 26.047 -2.131 1.00 34.21 H new ATOM 0 HB VAL A 16 7.944 27.629 -3.694 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.388 28.562 -2.034 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.829 26.880 -1.654 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.565 28.221 -0.744 1.00 44.15 H new ATOM 0 HG21 VAL A 16 7.989 30.040 -3.199 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.233 29.758 -1.958 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.594 29.433 -3.670 1.00 65.42 H new ATOM 238 N TYR A 17 10.585 25.852 -4.114 1.00 10.42 N ATOM 239 CA TYR A 17 11.525 25.669 -5.213 1.00 71.41 C ATOM 240 C TYR A 17 11.370 26.775 -6.252 1.00 4.35 C ATOM 241 O TYR A 17 10.347 26.864 -6.933 1.00 21.23 O ATOM 242 CB TYR A 17 11.315 24.303 -5.869 1.00 51.22 C ATOM 243 CG TYR A 17 12.189 23.214 -5.291 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.560 23.200 -5.517 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.643 22.197 -4.516 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.361 22.205 -4.991 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.436 21.199 -3.985 1.00 33.02 C ATOM 248 CZ TYR A 17 13.795 21.206 -4.225 1.00 74.11 C ATOM 249 OH TYR A 17 14.589 20.215 -3.698 1.00 13.03 O ATOM 0 H TYR A 17 10.001 25.039 -3.919 1.00 10.42 H new ATOM 0 HA TYR A 17 12.535 25.717 -4.806 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.270 24.014 -5.761 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.513 24.388 -6.937 1.00 51.22 H new ATOM 0 HD1 TYR A 17 14.007 23.981 -6.114 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.580 22.187 -4.326 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.425 22.209 -5.178 1.00 22.34 H new ATOM 0 HE2 TYR A 17 11.995 20.417 -3.385 1.00 33.02 H new ATOM 0 HH TYR A 17 14.095 19.736 -3.001 1.00 13.03 H new ATOM 259 N HIS A 18 12.392 27.617 -6.369 1.00 2.15 N ATOM 260 CA HIS A 18 12.371 28.718 -7.326 1.00 25.13 C ATOM 261 C HIS A 18 12.626 28.210 -8.742 1.00 34.34 C ATOM 262 O HIS A 18 13.741 27.809 -9.077 1.00 5.11 O ATOM 263 CB HIS A 18 13.418 29.767 -6.951 1.00 63.44 C ATOM 264 CG HIS A 18 13.549 30.868 -7.958 1.00 32.20 C ATOM 265 ND1 HIS A 18 12.796 32.023 -7.912 1.00 31.11 N ATOM 266 CD2 HIS A 18 14.352 30.987 -9.041 1.00 35.42 C ATOM 267 CE1 HIS A 18 13.130 32.803 -8.924 1.00 22.43 C ATOM 268 NE2 HIS A 18 14.072 32.198 -9.625 1.00 54.14 N ATOM 0 H HIS A 18 13.245 27.558 -5.813 1.00 2.15 H new ATOM 0 HA HIS A 18 11.382 29.176 -7.295 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.158 30.199 -5.984 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.385 29.278 -6.832 1.00 63.44 H new ATOM 0 HD2 HIS A 18 15.078 30.264 -9.382 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.705 33.772 -9.142 1.00 22.43 H new ATOM 0 HE2 HIS A 18 14.519 32.570 -10.463 1.00 54.14 H new ATOM 276 N CYS A 19 11.586 28.231 -9.570 1.00 2.52 N ATOM 277 CA CYS A 19 11.697 27.773 -10.948 1.00 24.10 C ATOM 278 C CYS A 19 11.682 28.952 -11.917 1.00 23.20 C ATOM 279 O CYS A 19 10.886 29.880 -11.770 1.00 71.55 O ATOM 280 CB CYS A 19 10.554 26.811 -11.282 1.00 20.25 C ATOM 281 SG CYS A 19 8.896 27.562 -11.176 1.00 31.33 S ATOM 0 H CYS A 19 10.657 28.561 -9.309 1.00 2.52 H new ATOM 0 HA CYS A 19 12.647 27.250 -11.054 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.702 26.423 -12.290 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.600 25.959 -10.603 1.00 20.25 H new ATOM 286 N PHE A 20 12.568 28.908 -12.906 1.00 1.22 N ATOM 287 CA PHE A 20 12.659 29.974 -13.898 1.00 62.03 C ATOM 288 C PHE A 20 11.514 29.880 -14.903 1.00 32.04 C ATOM 289 O PHE A 20 10.960 30.895 -15.325 1.00 51.42 O ATOM 290 CB PHE A 20 14.001 29.906 -14.630 1.00 3.44 C ATOM 291 CG PHE A 20 14.398 31.202 -15.275 1.00 32.03 C ATOM 292 CD1 PHE A 20 14.655 31.264 -16.635 1.00 33.41 C ATOM 293 CD2 PHE A 20 14.515 32.359 -14.522 1.00 62.53 C ATOM 294 CE1 PHE A 20 15.022 32.456 -17.232 1.00 64.35 C ATOM 295 CE2 PHE A 20 14.881 33.555 -15.113 1.00 62.42 C ATOM 296 CZ PHE A 20 15.134 33.602 -16.469 1.00 23.52 C ATOM 0 H PHE A 20 13.233 28.147 -13.042 1.00 1.22 H new ATOM 0 HA PHE A 20 12.585 30.928 -13.377 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.776 29.608 -13.924 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.950 29.130 -15.394 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.568 30.371 -17.236 1.00 33.41 H new ATOM 0 HD2 PHE A 20 14.318 32.327 -13.461 1.00 62.53 H new ATOM 0 HE1 PHE A 20 15.221 32.491 -18.293 1.00 64.35 H new ATOM 0 HE2 PHE A 20 14.969 34.450 -14.515 1.00 62.42 H new ATOM 0 HZ PHE A 20 15.419 34.534 -16.933 1.00 23.52 H new ATOM 306 N ARG A 21 11.165 28.654 -15.282 1.00 72.23 N ATOM 307 CA ARG A 21 10.089 28.427 -16.237 1.00 64.43 C ATOM 308 C ARG A 21 9.450 27.059 -16.021 1.00 41.34 C ATOM 309 O ARG A 21 10.005 26.207 -15.327 1.00 12.13 O ATOM 310 CB ARG A 21 10.618 28.535 -17.669 1.00 13.25 C ATOM 311 CG ARG A 21 11.817 27.644 -17.943 1.00 71.02 C ATOM 312 CD ARG A 21 12.141 27.587 -19.428 1.00 12.14 C ATOM 313 NE ARG A 21 13.560 27.341 -19.670 1.00 75.33 N ATOM 314 CZ ARG A 21 14.049 26.957 -20.844 1.00 53.01 C ATOM 315 NH1 ARG A 21 13.239 26.777 -21.877 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 15.353 26.753 -20.986 1.00 72.12 N ATOM 0 H ARG A 21 11.613 27.803 -14.941 1.00 72.23 H new ATOM 0 HA ARG A 21 9.329 29.192 -16.079 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.818 28.277 -18.363 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.892 29.571 -17.869 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.682 28.017 -17.395 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.616 26.638 -17.574 1.00 71.02 H new ATOM 0 HD2 ARG A 21 11.551 26.800 -19.898 1.00 12.14 H new ATOM 0 HD3 ARG A 21 11.851 28.526 -19.899 1.00 12.14 H new ATOM 0 HE ARG A 21 14.211 27.471 -18.896 1.00 75.33 H new ATOM 0 HH11 ARG A 21 12.237 26.933 -21.772 1.00 53.34 H new ATOM 0 HH12 ARG A 21 13.618 26.482 -22.777 1.00 53.34 H new ATOM 0 HH21 ARG A 21 15.980 26.891 -20.193 1.00 72.12 H new ATOM 0 HH22 ARG A 21 15.728 26.458 -21.888 1.00 72.12 H new ATOM 330 N ASP A 22 8.282 26.855 -16.620 1.00 32.34 N ATOM 331 CA ASP A 22 7.567 25.591 -16.494 1.00 53.30 C ATOM 332 C ASP A 22 8.476 24.416 -16.843 1.00 14.34 C ATOM 333 O ASP A 22 8.527 23.422 -16.119 1.00 45.40 O ATOM 334 CB ASP A 22 6.335 25.584 -17.400 1.00 24.22 C ATOM 335 CG ASP A 22 5.325 24.529 -16.995 1.00 74.52 C ATOM 336 OD1 ASP A 22 4.125 24.862 -16.898 1.00 72.24 O ATOM 337 OD2 ASP A 22 5.733 23.370 -16.775 1.00 53.43 O1- ATOM 0 H ASP A 22 7.810 27.550 -17.198 1.00 32.34 H new ATOM 0 HA ASP A 22 7.247 25.485 -15.458 1.00 53.30 H new ATOM 0 HB2 ASP A 22 5.862 26.566 -17.372 1.00 24.22 H new ATOM 0 HB3 ASP A 22 6.646 25.409 -18.430 1.00 24.22 H new ATOM 342 N SER A 23 9.192 24.538 -17.956 1.00 23.20 N ATOM 343 CA SER A 23 10.095 23.485 -18.404 1.00 72.40 C ATOM 344 C SER A 23 11.039 23.065 -17.280 1.00 44.53 C ATOM 345 O SER A 23 11.414 21.898 -17.173 1.00 32.24 O ATOM 346 CB SER A 23 10.903 23.957 -19.614 1.00 11.41 C ATOM 347 OG SER A 23 11.483 22.860 -20.299 1.00 23.33 O ATOM 0 H SER A 23 9.164 25.356 -18.564 1.00 23.20 H new ATOM 0 HA SER A 23 9.494 22.623 -18.692 1.00 72.40 H new ATOM 0 HB2 SER A 23 10.256 24.513 -20.293 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.686 24.641 -19.288 1.00 11.41 H new ATOM 0 HG SER A 23 11.993 23.188 -21.069 1.00 23.33 H new ATOM 353 N TYR A 24 11.419 24.027 -16.446 1.00 12.22 N ATOM 354 CA TYR A 24 12.322 23.760 -15.332 1.00 20.13 C ATOM 355 C TYR A 24 11.649 22.873 -14.288 1.00 30.23 C ATOM 356 O TYR A 24 12.132 21.784 -13.976 1.00 61.42 O ATOM 357 CB TYR A 24 12.775 25.071 -14.689 1.00 13.24 C ATOM 358 CG TYR A 24 13.945 24.910 -13.745 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.792 25.108 -12.379 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.203 24.562 -14.220 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.858 24.964 -11.512 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.274 24.413 -13.361 1.00 2.14 C ATOM 363 CZ TYR A 24 16.097 24.615 -12.007 1.00 35.33 C ATOM 364 OH TYR A 24 17.162 24.469 -11.149 1.00 25.32 O ATOM 0 H TYR A 24 11.116 24.998 -16.520 1.00 12.22 H new ATOM 0 HA TYR A 24 13.194 23.235 -15.721 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.047 25.776 -15.474 1.00 13.24 H new ATOM 0 HB3 TYR A 24 11.937 25.507 -14.145 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.823 25.379 -11.988 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.346 24.405 -15.279 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.722 25.124 -10.453 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.245 24.140 -13.747 1.00 2.14 H new ATOM 0 HH TYR A 24 17.961 24.220 -11.659 1.00 25.32 H new ATOM 374 N CYS A 25 10.531 23.349 -13.750 1.00 2.20 N ATOM 375 CA CYS A 25 9.790 22.602 -12.740 1.00 1.24 C ATOM 376 C CYS A 25 9.350 21.245 -13.282 1.00 44.44 C ATOM 377 O CYS A 25 9.322 20.254 -12.553 1.00 64.14 O ATOM 378 CB CYS A 25 8.569 23.400 -12.280 1.00 55.10 C ATOM 379 SG CYS A 25 7.449 22.478 -11.179 1.00 3.34 S ATOM 0 H CYS A 25 10.118 24.249 -13.996 1.00 2.20 H new ATOM 0 HA CYS A 25 10.450 22.437 -11.888 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.909 24.299 -11.765 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.011 23.727 -13.157 1.00 55.10 H new ATOM 384 N ASN A 26 9.007 21.209 -14.565 1.00 22.11 N ATOM 385 CA ASN A 26 8.567 19.973 -15.205 1.00 51.12 C ATOM 386 C ASN A 26 9.609 18.872 -15.031 1.00 34.54 C ATOM 387 O ASN A 26 9.318 17.810 -14.482 1.00 70.34 O ATOM 388 CB ASN A 26 8.303 20.212 -16.692 1.00 71.33 C ATOM 389 CG ASN A 26 7.606 19.036 -17.351 1.00 10.33 C ATOM 390 OD1 ASN A 26 6.418 19.101 -17.665 1.00 1.52 O ATOM 391 ND2 ASN A 26 8.346 17.953 -17.563 1.00 31.15 N ATOM 0 H ASN A 26 9.025 22.021 -15.183 1.00 22.11 H new ATOM 0 HA ASN A 26 7.642 19.652 -14.726 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.692 21.107 -16.811 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.248 20.402 -17.200 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.932 17.131 -18.003 1.00 31.15 H new ATOM 0 HD22 ASN A 26 9.328 17.944 -17.286 1.00 31.15 H new ATOM 398 N ASP A 27 10.822 19.132 -15.504 1.00 73.45 N ATOM 399 CA ASP A 27 11.908 18.165 -15.402 1.00 23.42 C ATOM 400 C ASP A 27 12.387 18.036 -13.959 1.00 71.33 C ATOM 401 O ASP A 27 12.754 16.950 -13.509 1.00 41.22 O ATOM 402 CB ASP A 27 13.073 18.573 -16.304 1.00 52.13 C ATOM 403 CG ASP A 27 13.283 17.606 -17.451 1.00 4.11 C ATOM 404 OD1 ASP A 27 13.543 18.072 -18.581 1.00 74.13 O ATOM 405 OD2 ASP A 27 13.190 16.383 -17.220 1.00 31.31 O1- ATOM 0 H ASP A 27 11.078 20.006 -15.963 1.00 73.45 H new ATOM 0 HA ASP A 27 11.529 17.197 -15.729 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.888 19.570 -16.703 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.985 18.631 -15.710 1.00 52.13 H new ATOM 410 N LEU A 28 12.380 19.153 -13.238 1.00 23.52 N ATOM 411 CA LEU A 28 12.815 19.166 -11.845 1.00 55.10 C ATOM 412 C LEU A 28 12.020 18.162 -11.017 1.00 23.14 C ATOM 413 O LEU A 28 12.554 17.531 -10.104 1.00 42.44 O ATOM 414 CB LEU A 28 12.658 20.568 -11.255 1.00 32.10 C ATOM 415 CG LEU A 28 12.552 20.649 -9.732 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.749 19.975 -9.078 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.440 22.097 -9.280 1.00 72.21 C ATOM 0 H LEU A 28 12.078 20.060 -13.594 1.00 23.52 H new ATOM 0 HA LEU A 28 13.867 18.881 -11.816 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.509 21.171 -11.572 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.766 21.024 -11.686 1.00 32.10 H new ATOM 0 HG LEU A 28 11.649 20.123 -9.421 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.657 20.042 -7.994 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.784 18.927 -9.375 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.665 20.473 -9.396 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.365 22.134 -8.193 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.323 22.648 -9.602 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.551 22.548 -9.720 1.00 72.21 H new ATOM 429 N CYS A 29 10.738 18.018 -11.341 1.00 51.22 N ATOM 430 CA CYS A 29 9.869 17.090 -10.629 1.00 63.43 C ATOM 431 C CYS A 29 10.218 15.645 -10.972 1.00 20.21 C ATOM 432 O CYS A 29 10.133 14.756 -10.123 1.00 33.23 O ATOM 433 CB CYS A 29 8.404 17.367 -10.971 1.00 20.01 C ATOM 434 SG CYS A 29 7.695 18.801 -10.101 1.00 33.41 S ATOM 0 H CYS A 29 10.279 18.533 -12.092 1.00 51.22 H new ATOM 0 HA CYS A 29 10.020 17.237 -9.560 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.317 17.528 -12.045 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.813 16.483 -10.733 1.00 20.01 H new ATOM 439 N ILE A 30 10.614 15.417 -12.220 1.00 12.34 N ATOM 440 CA ILE A 30 10.977 14.081 -12.674 1.00 45.22 C ATOM 441 C ILE A 30 12.044 13.466 -11.774 1.00 64.52 C ATOM 442 O ILE A 30 11.873 12.361 -11.257 1.00 13.44 O ATOM 443 CB ILE A 30 11.495 14.101 -14.125 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.456 14.736 -15.052 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.834 12.691 -14.586 1.00 54.53 C ATOM 446 CD1 ILE A 30 9.111 14.043 -15.016 1.00 15.13 C ATOM 0 H ILE A 30 10.691 16.141 -12.935 1.00 12.34 H new ATOM 0 HA ILE A 30 10.072 13.475 -12.628 1.00 45.22 H new ATOM 0 HB ILE A 30 12.403 14.702 -14.163 1.00 64.42 H new ATOM 0 HG12 ILE A 30 10.324 15.782 -14.775 1.00 10.24 H new ATOM 0 HG13 ILE A 30 10.836 14.722 -16.074 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.198 12.722 -15.613 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.605 12.272 -13.939 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.941 12.067 -14.536 1.00 54.53 H new ATOM 0 HD11 ILE A 30 8.424 14.546 -15.697 1.00 15.13 H new ATOM 0 HD12 ILE A 30 9.229 13.004 -15.322 1.00 15.13 H new ATOM 0 HD13 ILE A 30 8.710 14.080 -14.003 1.00 15.13 H new ATOM 458 N LYS A 31 13.143 14.188 -11.590 1.00 23.12 N ATOM 459 CA LYS A 31 14.237 13.716 -10.750 1.00 75.12 C ATOM 460 C LYS A 31 13.724 13.288 -9.379 1.00 3.30 C ATOM 461 O LYS A 31 14.123 12.248 -8.854 1.00 63.15 O ATOM 462 CB LYS A 31 15.295 14.812 -10.591 1.00 61.44 C ATOM 463 CG LYS A 31 16.628 14.299 -10.076 1.00 15.25 C ATOM 464 CD LYS A 31 17.794 15.019 -10.733 1.00 20.24 C ATOM 465 CE LYS A 31 18.366 16.098 -9.826 1.00 64.52 C ATOM 466 NZ LYS A 31 19.284 17.011 -10.561 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.300 15.103 -12.012 1.00 23.12 H new ATOM 0 HA LYS A 31 14.688 12.851 -11.236 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.450 15.299 -11.554 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.919 15.572 -9.907 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.678 14.434 -8.996 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.706 13.229 -10.267 1.00 15.25 H new ATOM 0 HD2 LYS A 31 18.574 14.299 -10.981 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.465 15.467 -11.670 1.00 20.24 H new ATOM 0 HE2 LYS A 31 17.551 16.676 -9.390 1.00 64.52 H new ATOM 0 HE3 LYS A 31 18.903 15.631 -9.000 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 19.653 17.732 -9.908 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 20.076 16.464 -10.955 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 18.766 17.476 -11.334 1.00 24.12 H new ATOM 480 N HIS A 32 12.838 14.095 -8.804 1.00 44.41 N ATOM 481 CA HIS A 32 12.270 13.797 -7.494 1.00 31.42 C ATOM 482 C HIS A 32 11.448 12.513 -7.538 1.00 3.24 C ATOM 483 O HIS A 32 11.342 11.798 -6.544 1.00 61.32 O ATOM 484 CB HIS A 32 11.398 14.959 -7.018 1.00 45.40 C ATOM 485 CG HIS A 32 12.183 16.136 -6.527 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.041 16.660 -5.259 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.125 16.890 -7.140 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.859 17.686 -5.114 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.528 17.847 -6.242 1.00 13.13 N ATOM 0 H HIS A 32 12.498 14.960 -9.224 1.00 44.41 H new ATOM 0 HA HIS A 32 13.092 13.657 -6.791 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.754 15.279 -7.837 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.746 14.609 -6.218 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.491 16.763 -8.148 1.00 34.41 H new ATOM 0 HE1 HIS A 32 12.964 18.291 -4.225 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.230 18.566 -6.417 1.00 13.13 H new ATOM 497 N GLY A 33 10.866 12.228 -8.699 1.00 33.31 N ATOM 498 CA GLY A 33 10.060 11.030 -8.851 1.00 61.22 C ATOM 499 C GLY A 33 8.605 11.343 -9.137 1.00 53.41 C ATOM 500 O GLY A 33 7.712 10.603 -8.727 1.00 65.43 O ATOM 0 H GLY A 33 10.938 12.805 -9.537 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.464 10.424 -9.662 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.128 10.432 -7.942 1.00 61.22 H new ATOM 504 N ALA A 34 8.366 12.444 -9.842 1.00 30.25 N ATOM 505 CA ALA A 34 7.009 12.853 -10.183 1.00 10.41 C ATOM 506 C ALA A 34 6.740 12.676 -11.674 1.00 5.44 C ATOM 507 O ALA A 34 7.669 12.526 -12.467 1.00 62.42 O ATOM 508 CB ALA A 34 6.774 14.298 -9.771 1.00 71.43 C ATOM 0 H ALA A 34 9.094 13.069 -10.188 1.00 30.25 H new ATOM 0 HA ALA A 34 6.316 12.213 -9.637 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.757 14.590 -10.032 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.915 14.397 -8.695 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.481 14.944 -10.291 1.00 71.43 H new ATOM 514 N GLU A 35 5.464 12.691 -12.047 1.00 44.45 N ATOM 515 CA GLU A 35 5.075 12.531 -13.443 1.00 40.10 C ATOM 516 C GLU A 35 5.426 13.776 -14.253 1.00 65.31 C ATOM 517 O GLU A 35 5.948 13.680 -15.363 1.00 72.03 O ATOM 518 CB GLU A 35 3.575 12.248 -13.547 1.00 4.44 C ATOM 519 CG GLU A 35 3.082 12.096 -14.977 1.00 71.32 C ATOM 520 CD GLU A 35 2.770 13.429 -15.629 1.00 53.52 C ATOM 521 OE1 GLU A 35 2.292 14.340 -14.922 1.00 70.20 O ATOM 522 OE2 GLU A 35 3.006 13.561 -16.849 1.00 34.44 O1- ATOM 0 H GLU A 35 4.683 12.812 -11.402 1.00 44.45 H new ATOM 0 HA GLU A 35 5.627 11.685 -13.853 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.346 11.337 -12.994 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.027 13.058 -13.067 1.00 4.44 H new ATOM 0 HG2 GLU A 35 3.838 11.576 -15.565 1.00 71.32 H new ATOM 0 HG3 GLU A 35 2.188 11.473 -14.985 1.00 71.32 H new ATOM 529 N SER A 36 5.136 14.944 -13.688 1.00 34.42 N ATOM 530 CA SER A 36 5.416 16.208 -14.358 1.00 13.32 C ATOM 531 C SER A 36 5.457 17.357 -13.355 1.00 32.22 C ATOM 532 O SER A 36 5.315 17.150 -12.151 1.00 5.00 O ATOM 533 CB SER A 36 4.359 16.488 -15.428 1.00 42.31 C ATOM 534 OG SER A 36 3.217 17.112 -14.866 1.00 73.25 O ATOM 0 H SER A 36 4.707 15.041 -12.768 1.00 34.42 H new ATOM 0 HA SER A 36 6.393 16.129 -14.835 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.782 17.127 -16.203 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.067 15.554 -15.909 1.00 42.31 H new ATOM 0 HG SER A 36 2.528 16.437 -14.692 1.00 73.25 H new ATOM 540 N GLY A 37 5.655 18.570 -13.862 1.00 23.42 N ATOM 541 CA GLY A 37 5.712 19.735 -12.998 1.00 64.32 C ATOM 542 C GLY A 37 5.489 21.030 -13.756 1.00 62.21 C ATOM 543 O GLY A 37 5.930 21.172 -14.896 1.00 53.32 O ATOM 0 H GLY A 37 5.777 18.767 -14.855 1.00 23.42 H new ATOM 0 HA2 GLY A 37 4.959 19.641 -12.216 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.683 19.770 -12.503 1.00 64.32 H new ATOM 547 N GLU A 38 4.804 21.975 -13.120 1.00 4.13 N ATOM 548 CA GLU A 38 4.523 23.263 -13.743 1.00 53.53 C ATOM 549 C GLU A 38 4.653 24.396 -12.730 1.00 45.35 C ATOM 550 O GLU A 38 4.507 24.188 -11.525 1.00 50.04 O ATOM 551 CB GLU A 38 3.118 23.265 -14.351 1.00 5.33 C ATOM 552 CG GLU A 38 2.009 23.366 -13.317 1.00 62.52 C ATOM 553 CD GLU A 38 0.653 22.983 -13.877 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.244 23.578 -14.896 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.002 22.089 -13.298 1.00 42.11 O1- ATOM 0 H GLU A 38 4.434 21.873 -12.175 1.00 4.13 H new ATOM 0 HA GLU A 38 5.254 23.422 -14.536 1.00 53.53 H new ATOM 0 HB2 GLU A 38 3.033 24.100 -15.046 1.00 5.33 H new ATOM 0 HB3 GLU A 38 2.981 22.353 -14.931 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.245 22.719 -12.472 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.965 24.386 -12.935 1.00 62.52 H new ATOM 562 N CYS A 39 4.929 25.598 -13.227 1.00 32.53 N ATOM 563 CA CYS A 39 5.080 26.765 -12.368 1.00 61.25 C ATOM 564 C CYS A 39 3.722 27.387 -12.052 1.00 34.24 C ATOM 565 O CYS A 39 2.802 27.345 -12.869 1.00 51.12 O ATOM 566 CB CYS A 39 5.984 27.803 -13.037 1.00 4.32 C ATOM 567 SG CYS A 39 7.764 27.457 -12.866 1.00 13.33 S ATOM 0 H CYS A 39 5.053 25.788 -14.221 1.00 32.53 H new ATOM 0 HA CYS A 39 5.539 26.441 -11.434 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.735 27.857 -14.097 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.772 28.783 -12.610 1.00 4.32 H new ATOM 572 N LYS A 40 3.605 27.963 -10.861 1.00 74.44 N ATOM 573 CA LYS A 40 2.363 28.595 -10.434 1.00 0.41 C ATOM 574 C LYS A 40 2.642 29.771 -9.504 1.00 34.15 C ATOM 575 O LYS A 40 3.253 29.608 -8.448 1.00 54.44 O ATOM 576 CB LYS A 40 1.463 27.576 -9.730 1.00 33.12 C ATOM 577 CG LYS A 40 0.474 26.894 -10.660 1.00 31.42 C ATOM 578 CD LYS A 40 0.151 25.485 -10.193 1.00 72.11 C ATOM 579 CE LYS A 40 -0.703 24.743 -11.209 1.00 60.31 C ATOM 580 NZ LYS A 40 -1.959 25.480 -11.523 1.00 41.34 N1+ ATOM 0 H LYS A 40 4.357 28.005 -10.173 1.00 74.44 H new ATOM 0 HA LYS A 40 1.852 28.970 -11.321 1.00 0.41 H new ATOM 0 HB2 LYS A 40 2.087 26.818 -9.258 1.00 33.12 H new ATOM 0 HB3 LYS A 40 0.914 28.078 -8.934 1.00 33.12 H new ATOM 0 HG2 LYS A 40 -0.443 27.481 -10.711 1.00 31.42 H new ATOM 0 HG3 LYS A 40 0.886 26.859 -11.668 1.00 31.42 H new ATOM 0 HD2 LYS A 40 1.077 24.935 -10.024 1.00 72.11 H new ATOM 0 HD3 LYS A 40 -0.373 25.528 -9.238 1.00 72.11 H new ATOM 0 HE2 LYS A 40 -0.131 24.594 -12.125 1.00 60.31 H new ATOM 0 HE3 LYS A 40 -0.949 23.754 -10.823 1.00 60.31 H new ATOM 0 HZ1 LYS A 40 -2.567 24.889 -12.126 1.00 41.34 H new ATOM 0 HZ2 LYS A 40 -2.460 25.704 -10.640 1.00 41.34 H new ATOM 0 HZ3 LYS A 40 -1.728 26.362 -12.023 1.00 41.34 H new ATOM 594 N TRP A 41 2.188 30.955 -9.901 1.00 11.14 N ATOM 595 CA TRP A 41 2.388 32.157 -9.101 1.00 64.02 C ATOM 596 C TRP A 41 1.351 32.249 -7.986 1.00 52.23 C ATOM 597 O TRP A 41 0.258 32.778 -8.184 1.00 43.31 O ATOM 598 CB TRP A 41 2.314 33.402 -9.987 1.00 63.31 C ATOM 599 CG TRP A 41 3.070 34.571 -9.433 1.00 33.10 C ATOM 600 CD1 TRP A 41 4.379 34.590 -9.043 1.00 73.51 C ATOM 601 CD2 TRP A 41 2.564 35.891 -9.206 1.00 23.44 C ATOM 602 NE1 TRP A 41 4.717 35.842 -8.587 1.00 24.45 N ATOM 603 CE2 TRP A 41 3.620 36.659 -8.678 1.00 60.45 C ATOM 604 CE3 TRP A 41 1.320 36.500 -9.399 1.00 64.33 C ATOM 605 CZ2 TRP A 41 3.469 38.001 -8.341 1.00 62.14 C ATOM 606 CZ3 TRP A 41 1.172 37.832 -9.064 1.00 54.04 C ATOM 607 CH2 TRP A 41 2.241 38.571 -8.540 1.00 14.44 C ATOM 0 H TRP A 41 1.679 31.108 -10.772 1.00 11.14 H new ATOM 0 HA TRP A 41 3.377 32.100 -8.647 1.00 64.02 H new ATOM 0 HB2 TRP A 41 2.706 33.160 -10.975 1.00 63.31 H new ATOM 0 HB3 TRP A 41 1.269 33.684 -10.119 1.00 63.31 H new ATOM 0 HD1 TRP A 41 5.050 33.745 -9.087 1.00 73.51 H new ATOM 0 HE1 TRP A 41 5.635 36.118 -8.238 1.00 24.45 H new ATOM 0 HE3 TRP A 41 0.490 35.939 -9.803 1.00 64.33 H new ATOM 0 HZ2 TRP A 41 4.292 38.572 -7.937 1.00 62.14 H new ATOM 0 HZ3 TRP A 41 0.216 38.312 -9.209 1.00 54.04 H new ATOM 0 HH2 TRP A 41 2.093 39.611 -8.288 1.00 14.44 H new ATOM 618 N PHE A 42 1.701 31.730 -6.814 1.00 22.34 N ATOM 619 CA PHE A 42 0.801 31.752 -5.668 1.00 23.11 C ATOM 620 C PHE A 42 0.970 33.040 -4.868 1.00 2.33 C ATOM 621 O PHE A 42 0.004 33.585 -4.333 1.00 21.33 O ATOM 622 CB PHE A 42 1.056 30.541 -4.768 1.00 32.53 C ATOM 623 CG PHE A 42 -0.019 30.319 -3.743 1.00 33.22 C ATOM 624 CD1 PHE A 42 -1.264 29.838 -4.119 1.00 4.01 C ATOM 625 CD2 PHE A 42 0.213 30.589 -2.404 1.00 64.42 C ATOM 626 CE1 PHE A 42 -2.256 29.634 -3.178 1.00 3.24 C ATOM 627 CE2 PHE A 42 -0.774 30.387 -1.459 1.00 3.15 C ATOM 628 CZ PHE A 42 -2.010 29.907 -1.846 1.00 12.43 C ATOM 0 H PHE A 42 2.603 31.289 -6.633 1.00 22.34 H new ATOM 0 HA PHE A 42 -0.222 31.709 -6.041 1.00 23.11 H new ATOM 0 HB2 PHE A 42 1.145 29.649 -5.389 1.00 32.53 H new ATOM 0 HB3 PHE A 42 2.011 30.671 -4.259 1.00 32.53 H new ATOM 0 HD1 PHE A 42 -1.461 29.620 -5.158 1.00 4.01 H new ATOM 0 HD2 PHE A 42 1.178 30.962 -2.095 1.00 64.42 H new ATOM 0 HE1 PHE A 42 -3.223 29.262 -3.484 1.00 3.24 H new ATOM 0 HE2 PHE A 42 -0.580 30.604 -0.419 1.00 3.15 H new ATOM 0 HZ PHE A 42 -2.783 29.745 -1.109 1.00 12.43 H new ATOM 638 N THR A 43 2.206 33.522 -4.789 1.00 0.40 N ATOM 639 CA THR A 43 2.504 34.745 -4.054 1.00 3.31 C ATOM 640 C THR A 43 3.455 35.641 -4.838 1.00 42.43 C ATOM 641 O THR A 43 3.897 35.286 -5.932 1.00 52.05 O ATOM 642 CB THR A 43 3.127 34.435 -2.679 1.00 20.14 C ATOM 643 OG1 THR A 43 2.847 33.081 -2.308 1.00 11.50 O ATOM 644 CG2 THR A 43 2.588 35.380 -1.615 1.00 0.54 C ATOM 0 H THR A 43 3.017 33.084 -5.225 1.00 0.40 H new ATOM 0 HA THR A 43 1.557 35.265 -3.909 1.00 3.31 H new ATOM 0 HB THR A 43 4.205 34.575 -2.754 1.00 20.14 H new ATOM 0 HG1 THR A 43 3.248 32.892 -1.434 1.00 11.50 H new ATOM 0 HG21 THR A 43 3.042 35.142 -0.653 1.00 0.54 H new ATOM 0 HG22 THR A 43 2.829 36.408 -1.886 1.00 0.54 H new ATOM 0 HG23 THR A 43 1.506 35.268 -1.543 1.00 0.54 H new ATOM 652 N SER A 44 3.766 36.804 -4.275 1.00 51.44 N ATOM 653 CA SER A 44 4.663 37.753 -4.925 1.00 64.51 C ATOM 654 C SER A 44 6.115 37.469 -4.554 1.00 75.51 C ATOM 655 O SER A 44 6.962 38.362 -4.586 1.00 22.43 O ATOM 656 CB SER A 44 4.295 39.185 -4.532 1.00 74.13 C ATOM 657 OG SER A 44 4.983 40.127 -5.336 1.00 61.13 O ATOM 0 H SER A 44 3.410 37.112 -3.370 1.00 51.44 H new ATOM 0 HA SER A 44 4.553 37.640 -6.004 1.00 64.51 H new ATOM 0 HB2 SER A 44 3.220 39.329 -4.637 1.00 74.13 H new ATOM 0 HB3 SER A 44 4.538 39.351 -3.483 1.00 74.13 H new ATOM 0 HG SER A 44 5.943 39.930 -5.322 1.00 61.13 H new ATOM 663 N SER A 45 6.397 36.218 -4.201 1.00 45.35 N ATOM 664 CA SER A 45 7.745 35.816 -3.821 1.00 0.01 C ATOM 665 C SER A 45 8.398 34.991 -4.924 1.00 34.51 C ATOM 666 O SER A 45 9.413 34.331 -4.704 1.00 23.41 O ATOM 667 CB SER A 45 7.712 35.012 -2.519 1.00 21.54 C ATOM 668 OG SER A 45 6.495 34.298 -2.391 1.00 11.45 O ATOM 0 H SER A 45 5.709 35.466 -4.171 1.00 45.35 H new ATOM 0 HA SER A 45 8.337 36.719 -3.668 1.00 0.01 H new ATOM 0 HB2 SER A 45 8.550 34.315 -2.497 1.00 21.54 H new ATOM 0 HB3 SER A 45 7.834 35.684 -1.670 1.00 21.54 H new ATOM 0 HG SER A 45 6.500 33.791 -1.552 1.00 11.45 H new ATOM 674 N GLY A 46 7.808 35.034 -6.116 1.00 44.41 N ATOM 675 CA GLY A 46 8.345 34.287 -7.237 1.00 53.01 C ATOM 676 C GLY A 46 7.493 33.086 -7.594 1.00 25.54 C ATOM 677 O GLY A 46 6.760 32.565 -6.755 1.00 14.43 O ATOM 0 H GLY A 46 6.968 35.573 -6.324 1.00 44.41 H new ATOM 0 HA2 GLY A 46 8.423 34.944 -8.103 1.00 53.01 H new ATOM 0 HA3 GLY A 46 9.355 33.954 -6.997 1.00 53.01 H new ATOM 681 N ASN A 47 7.588 32.645 -8.845 1.00 43.43 N ATOM 682 CA ASN A 47 6.817 31.498 -9.313 1.00 33.34 C ATOM 683 C ASN A 47 7.298 30.213 -8.646 1.00 12.33 C ATOM 684 O ASN A 47 8.472 29.856 -8.736 1.00 34.21 O ATOM 685 CB ASN A 47 6.926 31.370 -10.833 1.00 35.43 C ATOM 686 CG ASN A 47 6.807 32.709 -11.537 1.00 50.12 C ATOM 687 OD1 ASN A 47 7.742 33.510 -11.532 1.00 74.10 O ATOM 688 ND2 ASN A 47 5.653 32.956 -12.146 1.00 73.15 N ATOM 0 H ASN A 47 8.191 33.064 -9.553 1.00 43.43 H new ATOM 0 HA ASN A 47 5.773 31.658 -9.044 1.00 33.34 H new ATOM 0 HB2 ASN A 47 7.882 30.912 -11.089 1.00 35.43 H new ATOM 0 HB3 ASN A 47 6.145 30.702 -11.195 1.00 35.43 H new ATOM 0 HD21 ASN A 47 5.514 33.840 -12.636 1.00 73.15 H new ATOM 0 HD22 ASN A 47 4.906 32.262 -12.124 1.00 73.15 H new ATOM 695 N ALA A 48 6.380 29.520 -7.979 1.00 25.22 N ATOM 696 CA ALA A 48 6.709 28.273 -7.300 1.00 20.31 C ATOM 697 C ALA A 48 6.608 27.087 -8.253 1.00 62.03 C ATOM 698 O ALA A 48 6.000 27.183 -9.320 1.00 5.43 O ATOM 699 CB ALA A 48 5.795 28.069 -6.101 1.00 11.11 C ATOM 0 H ALA A 48 5.403 29.801 -7.895 1.00 25.22 H new ATOM 0 HA ALA A 48 7.739 28.338 -6.951 1.00 20.31 H new ATOM 0 HB1 ALA A 48 6.051 27.134 -5.603 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.919 28.898 -5.404 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.759 28.029 -6.436 1.00 11.11 H new ATOM 705 N CYS A 49 7.208 25.968 -7.863 1.00 64.13 N ATOM 706 CA CYS A 49 7.187 24.761 -8.682 1.00 15.45 C ATOM 707 C CYS A 49 6.165 23.761 -8.151 1.00 75.41 C ATOM 708 O CYS A 49 6.237 23.338 -6.997 1.00 63.42 O ATOM 709 CB CYS A 49 8.576 24.120 -8.716 1.00 71.42 C ATOM 710 SG CYS A 49 8.621 22.490 -9.529 1.00 55.34 S ATOM 0 H CYS A 49 7.716 25.871 -6.984 1.00 64.13 H new ATOM 0 HA CYS A 49 6.899 25.043 -9.695 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.262 24.791 -9.233 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.942 24.015 -7.694 1.00 71.42 H new ATOM 715 N TRP A 50 5.215 23.387 -9.001 1.00 1.42 N ATOM 716 CA TRP A 50 4.179 22.436 -8.617 1.00 74.15 C ATOM 717 C TRP A 50 4.515 21.035 -9.115 1.00 11.11 C ATOM 718 O TRP A 50 4.983 20.860 -10.240 1.00 1.23 O ATOM 719 CB TRP A 50 2.823 22.876 -9.173 1.00 4.25 C ATOM 720 CG TRP A 50 1.772 21.811 -9.090 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.538 20.819 -9.999 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.813 21.632 -8.042 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.491 20.034 -9.579 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.030 20.512 -8.382 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.541 22.309 -6.850 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.006 20.056 -7.571 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.488 21.855 -6.047 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.251 20.737 -6.409 1.00 20.44 C ATOM 0 H TRP A 50 5.141 23.728 -9.960 1.00 1.42 H new ATOM 0 HA TRP A 50 4.128 22.412 -7.528 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.483 23.755 -8.626 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.945 23.175 -10.214 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.094 20.673 -10.913 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.118 19.226 -10.078 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.124 23.171 -6.562 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.596 19.195 -7.849 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.708 22.371 -5.124 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.048 20.406 -5.759 1.00 20.44 H new ATOM 739 N CYS A 51 4.273 20.038 -8.271 1.00 52.11 N ATOM 740 CA CYS A 51 4.550 18.651 -8.625 1.00 24.11 C ATOM 741 C CYS A 51 3.290 17.798 -8.513 1.00 3.13 C ATOM 742 O CYS A 51 2.533 17.914 -7.549 1.00 42.43 O ATOM 743 CB CYS A 51 5.645 18.081 -7.722 1.00 64.12 C ATOM 744 SG CYS A 51 7.329 18.619 -8.164 1.00 12.42 S ATOM 0 H CYS A 51 3.885 20.165 -7.336 1.00 52.11 H new ATOM 0 HA CYS A 51 4.892 18.629 -9.660 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.440 18.373 -6.692 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.601 16.992 -7.759 1.00 64.12 H new ATOM 749 N VAL A 52 3.071 16.942 -9.506 1.00 54.44 N ATOM 750 CA VAL A 52 1.903 16.069 -9.520 1.00 1.41 C ATOM 751 C VAL A 52 2.242 14.691 -8.966 1.00 35.23 C ATOM 752 O VAL A 52 3.360 14.201 -9.125 1.00 32.43 O ATOM 753 CB VAL A 52 1.336 15.913 -10.943 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.401 15.377 -11.887 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.115 15.004 -10.933 1.00 52.22 C ATOM 0 H VAL A 52 3.687 16.834 -10.312 1.00 54.44 H new ATOM 0 HA VAL A 52 1.150 16.537 -8.887 1.00 1.41 H new ATOM 0 HB VAL A 52 1.028 16.895 -11.302 1.00 54.13 H new ATOM 0 HG11 VAL A 52 1.981 15.274 -12.888 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.243 16.069 -11.916 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.743 14.404 -11.535 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.273 14.905 -11.947 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.396 14.021 -10.554 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.654 15.434 -10.291 1.00 52.22 H new ATOM 765 N LYS A 53 1.267 14.066 -8.313 1.00 51.52 N ATOM 766 CA LYS A 53 1.459 12.741 -7.735 1.00 13.22 C ATOM 767 C LYS A 53 2.847 12.614 -7.114 1.00 64.34 C ATOM 768 O LYS A 53 3.535 11.610 -7.305 1.00 33.52 O ATOM 769 CB LYS A 53 1.267 11.662 -8.804 1.00 33.14 C ATOM 770 CG LYS A 53 2.276 11.743 -9.937 1.00 4.22 C ATOM 771 CD LYS A 53 2.360 10.434 -10.704 1.00 55.13 C ATOM 772 CE LYS A 53 3.780 9.891 -10.725 1.00 4.23 C ATOM 773 NZ LYS A 53 3.811 8.410 -10.577 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.335 14.457 -8.171 1.00 51.52 H new ATOM 0 HA LYS A 53 0.715 12.603 -6.951 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.338 10.681 -8.335 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.262 11.746 -9.217 1.00 33.14 H new ATOM 0 HG2 LYS A 53 1.996 12.547 -10.618 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.257 11.993 -9.534 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.695 9.700 -10.248 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.013 10.587 -11.726 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.262 10.172 -11.661 1.00 4.23 H new ATOM 0 HE3 LYS A 53 4.355 10.348 -9.920 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.797 8.080 -10.596 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.374 8.142 -9.672 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 3.284 7.972 -11.359 1.00 64.11 H new ATOM 787 N LEU A 54 3.252 13.637 -6.369 1.00 73.42 N ATOM 788 CA LEU A 54 4.558 13.639 -5.718 1.00 32.35 C ATOM 789 C LEU A 54 4.578 12.677 -4.534 1.00 41.42 C ATOM 790 O LEU A 54 3.663 12.648 -3.710 1.00 13.33 O ATOM 791 CB LEU A 54 4.911 15.051 -5.247 1.00 4.33 C ATOM 792 CG LEU A 54 6.404 15.380 -5.176 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.050 15.224 -6.544 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.613 16.790 -4.642 1.00 71.44 C ATOM 0 H LEU A 54 2.695 14.475 -6.201 1.00 73.42 H new ATOM 0 HA LEU A 54 5.300 13.307 -6.445 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.433 15.766 -5.916 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.478 15.202 -4.258 1.00 4.33 H new ATOM 0 HG LEU A 54 6.880 14.679 -4.491 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.111 15.462 -6.474 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.930 14.197 -6.888 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.572 15.901 -7.252 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.680 17.008 -4.598 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.124 17.506 -5.303 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.185 16.868 -3.642 1.00 71.44 H new ATOM 806 N PRO A 55 5.646 11.870 -4.445 1.00 2.22 N ATOM 807 CA PRO A 55 5.813 10.893 -3.365 1.00 52.23 C ATOM 808 C PRO A 55 6.079 11.558 -2.019 1.00 61.32 C ATOM 809 O PRO A 55 6.752 12.586 -1.945 1.00 73.55 O ATOM 810 CB PRO A 55 7.029 10.078 -3.809 1.00 12.32 C ATOM 811 CG PRO A 55 7.796 10.995 -4.698 1.00 4.22 C ATOM 812 CD PRO A 55 6.773 11.851 -5.392 1.00 52.32 C ATOM 0 HA PRO A 55 4.915 10.295 -3.214 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.628 9.763 -2.954 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.728 9.174 -4.338 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.490 11.607 -4.122 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.389 10.433 -5.420 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.153 12.854 -5.585 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.482 11.430 -6.354 1.00 52.32 H new ATOM 820 N LYS A 56 5.549 10.964 -0.955 1.00 71.02 N ATOM 821 CA LYS A 56 5.731 11.496 0.390 1.00 11.21 C ATOM 822 C LYS A 56 7.213 11.625 0.728 1.00 14.11 C ATOM 823 O LYS A 56 7.613 12.512 1.481 1.00 22.21 O ATOM 824 CB LYS A 56 5.039 10.596 1.415 1.00 30.52 C ATOM 825 CG LYS A 56 3.541 10.464 1.196 1.00 75.11 C ATOM 826 CD LYS A 56 3.041 9.082 1.583 1.00 40.13 C ATOM 827 CE LYS A 56 2.754 8.991 3.074 1.00 75.31 C ATOM 828 NZ LYS A 56 1.690 9.945 3.494 1.00 44.22 N1+ ATOM 0 H LYS A 56 4.989 10.113 -0.999 1.00 71.02 H new ATOM 0 HA LYS A 56 5.281 12.488 0.425 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.492 9.605 1.380 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.218 10.993 2.414 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.018 11.219 1.784 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.307 10.657 0.149 1.00 75.11 H new ATOM 0 HD2 LYS A 56 2.135 8.851 1.022 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.785 8.334 1.308 1.00 40.13 H new ATOM 0 HE2 LYS A 56 2.449 7.975 3.324 1.00 75.31 H new ATOM 0 HE3 LYS A 56 3.667 9.197 3.633 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 1.206 9.576 4.337 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 2.118 10.867 3.716 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.002 10.060 2.722 1.00 44.22 H new ATOM 842 N SER A 57 8.023 10.733 0.166 1.00 2.13 N ATOM 843 CA SER A 57 9.461 10.744 0.411 1.00 33.33 C ATOM 844 C SER A 57 10.044 12.129 0.150 1.00 62.13 C ATOM 845 O SER A 57 10.963 12.568 0.841 1.00 23.33 O ATOM 846 CB SER A 57 10.158 9.710 -0.474 1.00 1.10 C ATOM 847 OG SER A 57 9.680 8.403 -0.204 1.00 53.21 O ATOM 0 H SER A 57 7.708 9.994 -0.462 1.00 2.13 H new ATOM 0 HA SER A 57 9.629 10.488 1.457 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.990 9.953 -1.523 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.234 9.749 -0.306 1.00 1.10 H new ATOM 0 HG SER A 57 10.140 7.760 -0.784 1.00 53.21 H new ATOM 853 N GLU A 58 9.503 12.813 -0.854 1.00 1.11 N ATOM 854 CA GLU A 58 9.970 14.149 -1.207 1.00 12.11 C ATOM 855 C GLU A 58 9.406 15.194 -0.248 1.00 61.31 C ATOM 856 O GLU A 58 8.354 15.009 0.363 1.00 74.24 O ATOM 857 CB GLU A 58 9.570 14.490 -2.643 1.00 23.11 C ATOM 858 CG GLU A 58 10.241 13.613 -3.686 1.00 44.10 C ATOM 859 CD GLU A 58 11.734 13.858 -3.783 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.250 14.696 -3.013 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.388 13.212 -4.629 1.00 73.13 O1- ATOM 0 H GLU A 58 8.742 12.464 -1.437 1.00 1.11 H new ATOM 0 HA GLU A 58 11.057 14.158 -1.128 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.489 14.395 -2.742 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.818 15.532 -2.843 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.064 12.565 -3.442 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.783 13.796 -4.658 1.00 44.10 H new ATOM 868 N PRO A 59 10.124 16.319 -0.112 1.00 2.13 N ATOM 869 CA PRO A 59 9.715 17.417 0.771 1.00 51.42 C ATOM 870 C PRO A 59 8.483 18.149 0.253 1.00 2.41 C ATOM 871 O PRO A 59 8.134 18.041 -0.923 1.00 14.50 O ATOM 872 CB PRO A 59 10.932 18.346 0.766 1.00 51.43 C ATOM 873 CG PRO A 59 11.618 18.066 -0.525 1.00 64.20 C ATOM 874 CD PRO A 59 11.388 16.608 -0.808 1.00 62.41 C ATOM 0 HA PRO A 59 9.437 17.061 1.763 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.632 19.392 0.836 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.587 18.145 1.614 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.214 18.687 -1.324 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.683 18.287 -0.457 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.311 16.414 -1.878 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.204 15.992 -0.430 1.00 62.41 H new ATOM 882 N ILE A 60 7.828 18.894 1.136 1.00 53.33 N ATOM 883 CA ILE A 60 6.635 19.646 0.766 1.00 20.21 C ATOM 884 C ILE A 60 6.507 20.918 1.597 1.00 2.51 C ATOM 885 O ILE A 60 6.945 20.969 2.746 1.00 30.11 O ATOM 886 CB ILE A 60 5.360 18.801 0.943 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.320 18.186 2.344 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.292 17.714 -0.120 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.063 17.390 2.619 1.00 71.21 C ATOM 0 H ILE A 60 8.103 18.993 2.113 1.00 53.33 H new ATOM 0 HA ILE A 60 6.743 19.911 -0.286 1.00 20.21 H new ATOM 0 HB ILE A 60 4.493 19.451 0.826 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.186 17.537 2.472 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.406 18.982 3.084 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.385 17.126 0.019 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.279 18.172 -1.109 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.163 17.064 -0.032 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.103 16.984 3.630 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.193 18.039 2.523 1.00 71.21 H new ATOM 0 HD13 ILE A 60 3.986 16.572 1.902 1.00 71.21 H new ATOM 901 N LYS A 61 5.903 21.945 1.008 1.00 32.50 N ATOM 902 CA LYS A 61 5.713 23.217 1.692 1.00 54.02 C ATOM 903 C LYS A 61 5.002 23.016 3.027 1.00 22.45 C ATOM 904 O LYS A 61 3.908 22.456 3.080 1.00 4.10 O ATOM 905 CB LYS A 61 4.910 24.178 0.814 1.00 71.21 C ATOM 906 CG LYS A 61 4.569 25.490 1.501 1.00 71.34 C ATOM 907 CD LYS A 61 5.816 26.302 1.805 1.00 5.13 C ATOM 908 CE LYS A 61 5.467 27.680 2.344 1.00 15.45 C ATOM 909 NZ LYS A 61 4.658 27.599 3.591 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.536 21.920 0.056 1.00 32.50 H new ATOM 0 HA LYS A 61 6.696 23.647 1.885 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.478 24.389 -0.092 1.00 71.21 H new ATOM 0 HB3 LYS A 61 3.986 23.689 0.505 1.00 71.21 H new ATOM 0 HG2 LYS A 61 3.901 26.072 0.865 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.031 25.287 2.427 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.429 25.770 2.533 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.414 26.405 0.899 1.00 5.13 H new ATOM 0 HE2 LYS A 61 6.384 28.236 2.541 1.00 15.45 H new ATOM 0 HE3 LYS A 61 4.914 28.236 1.588 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 4.654 28.526 4.063 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 3.682 27.327 3.355 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 5.071 26.888 4.227 1.00 73.54 H new ATOM 923 N VAL A 62 5.631 23.479 4.103 1.00 2.00 N ATOM 924 CA VAL A 62 5.057 23.353 5.437 1.00 61.53 C ATOM 925 C VAL A 62 4.775 24.722 6.046 1.00 73.22 C ATOM 926 O VAL A 62 5.382 25.729 5.679 1.00 43.52 O ATOM 927 CB VAL A 62 5.990 22.567 6.377 1.00 74.52 C ATOM 928 CG1 VAL A 62 5.899 21.076 6.095 1.00 73.21 C ATOM 929 CG2 VAL A 62 7.423 23.058 6.238 1.00 54.44 C ATOM 0 H VAL A 62 6.538 23.945 4.076 1.00 2.00 H new ATOM 0 HA VAL A 62 4.120 22.808 5.328 1.00 61.53 H new ATOM 0 HB VAL A 62 5.670 22.738 7.405 1.00 74.52 H new ATOM 0 HG11 VAL A 62 6.565 20.537 6.769 1.00 73.21 H new ATOM 0 HG12 VAL A 62 4.874 20.738 6.251 1.00 73.21 H new ATOM 0 HG13 VAL A 62 6.192 20.882 5.063 1.00 73.21 H new ATOM 0 HG21 VAL A 62 8.068 22.492 6.909 1.00 54.44 H new ATOM 0 HG22 VAL A 62 7.757 22.919 5.210 1.00 54.44 H new ATOM 0 HG23 VAL A 62 7.472 24.116 6.495 1.00 54.44 H new ATOM 939 N PRO A 63 3.833 24.763 7.000 1.00 61.51 N ATOM 940 CA PRO A 63 3.449 26.003 7.681 1.00 21.53 C ATOM 941 C PRO A 63 4.547 26.519 8.606 1.00 73.24 C ATOM 942 O PRO A 63 5.026 25.798 9.479 1.00 41.53 O ATOM 943 CB PRO A 63 2.216 25.596 8.491 1.00 74.12 C ATOM 944 CG PRO A 63 2.372 24.130 8.710 1.00 15.31 C ATOM 945 CD PRO A 63 3.069 23.601 7.487 1.00 63.10 C ATOM 0 HA PRO A 63 3.264 26.815 6.977 1.00 21.53 H new ATOM 0 HB2 PRO A 63 2.169 26.135 9.437 1.00 74.12 H new ATOM 0 HB3 PRO A 63 1.296 25.820 7.951 1.00 74.12 H new ATOM 0 HG2 PRO A 63 2.955 23.929 9.609 1.00 15.31 H new ATOM 0 HG3 PRO A 63 1.403 23.650 8.845 1.00 15.31 H new ATOM 0 HD2 PRO A 63 3.723 22.763 7.728 1.00 63.10 H new ATOM 0 HD3 PRO A 63 2.358 23.246 6.741 1.00 63.10 H new ATOM 953 N GLY A 64 4.939 27.774 8.409 1.00 23.13 N ATOM 954 CA GLY A 64 5.977 28.365 9.233 1.00 11.10 C ATOM 955 C GLY A 64 6.485 29.679 8.673 1.00 34.11 C ATOM 956 O GLY A 64 5.780 30.688 8.700 1.00 32.33 O ATOM 0 H GLY A 64 4.556 28.392 7.693 1.00 23.13 H new ATOM 0 HA2 GLY A 64 5.589 28.528 10.239 1.00 11.10 H new ATOM 0 HA3 GLY A 64 6.808 27.666 9.321 1.00 11.10 H new ATOM 960 N LYS A 65 7.712 29.669 8.164 1.00 42.31 N ATOM 961 CA LYS A 65 8.314 30.868 7.595 1.00 23.03 C ATOM 962 C LYS A 65 9.607 30.530 6.858 1.00 62.50 C ATOM 963 O LYS A 65 10.447 29.789 7.367 1.00 5.15 O ATOM 964 CB LYS A 65 8.596 31.894 8.695 1.00 60.32 C ATOM 965 CG LYS A 65 8.686 33.322 8.186 1.00 40.14 C ATOM 966 CD LYS A 65 8.605 34.326 9.324 1.00 53.31 C ATOM 967 CE LYS A 65 9.827 34.247 10.226 1.00 23.22 C ATOM 968 NZ LYS A 65 11.066 34.678 9.520 1.00 71.43 N1+ ATOM 0 H LYS A 65 8.309 28.843 8.134 1.00 42.31 H new ATOM 0 HA LYS A 65 7.609 31.294 6.881 1.00 23.03 H new ATOM 0 HB2 LYS A 65 7.809 31.834 9.447 1.00 60.32 H new ATOM 0 HB3 LYS A 65 9.531 31.634 9.191 1.00 60.32 H new ATOM 0 HG2 LYS A 65 9.623 33.458 7.645 1.00 40.14 H new ATOM 0 HG3 LYS A 65 7.879 33.508 7.477 1.00 40.14 H new ATOM 0 HD2 LYS A 65 8.517 35.333 8.916 1.00 53.31 H new ATOM 0 HD3 LYS A 65 7.706 34.140 9.911 1.00 53.31 H new ATOM 0 HE2 LYS A 65 9.672 34.875 11.104 1.00 23.22 H new ATOM 0 HE3 LYS A 65 9.949 33.224 10.583 1.00 23.22 H new ATOM 0 HZ1 LYS A 65 11.828 34.822 10.213 1.00 71.43 H new ATOM 0 HZ2 LYS A 65 11.351 33.945 8.839 1.00 71.43 H new ATOM 0 HZ3 LYS A 65 10.885 35.569 9.014 1.00 71.43 H new ATOM 982 N CYS A 66 9.760 31.080 5.658 1.00 13.03 N ATOM 983 CA CYS A 66 10.949 30.838 4.851 1.00 2.42 C ATOM 984 C CYS A 66 12.115 31.699 5.330 1.00 75.11 C ATOM 985 O CYS A 66 11.936 32.866 5.682 1.00 61.03 O ATOM 986 CB CYS A 66 10.659 31.128 3.377 1.00 55.55 C ATOM 987 SG CYS A 66 12.129 31.063 2.303 1.00 51.12 S ATOM 0 H CYS A 66 9.074 31.697 5.223 1.00 13.03 H new ATOM 0 HA CYS A 66 11.225 29.789 4.960 1.00 2.42 H new ATOM 0 HB2 CYS A 66 9.925 30.409 3.014 1.00 55.55 H new ATOM 0 HB3 CYS A 66 10.205 32.116 3.295 1.00 55.55 H new ATOM 992 N HIS A 67 13.309 31.115 5.340 1.00 0.03 N ATOM 993 CA HIS A 67 14.505 31.829 5.775 1.00 61.43 C ATOM 994 C HIS A 67 14.300 32.441 7.157 1.00 44.01 C ATOM 995 O HIS A 67 14.047 33.641 7.283 1.00 74.20 O ATOM 996 CB HIS A 67 14.867 32.920 4.769 1.00 61.53 C ATOM 997 CG HIS A 67 15.504 32.395 3.518 1.00 41.11 C ATOM 998 ND1 HIS A 67 16.074 33.211 2.564 1.00 2.41 N ATOM 999 CD2 HIS A 67 15.658 31.128 3.068 1.00 62.21 C ATOM 1000 CE1 HIS A 67 16.551 32.469 1.581 1.00 4.43 C ATOM 1001 NE2 HIS A 67 16.312 31.200 1.863 1.00 3.04 N ATOM 0 H HIS A 67 13.474 30.150 5.052 1.00 0.03 H new ATOM 0 HA HIS A 67 15.325 31.113 5.833 1.00 61.43 H new ATOM 0 HB2 HIS A 67 13.965 33.472 4.504 1.00 61.53 H new ATOM 0 HB3 HIS A 67 15.546 33.629 5.243 1.00 61.53 H new ATOM 0 HD2 HIS A 67 15.328 30.228 3.565 1.00 62.21 H new ATOM 0 HE1 HIS A 67 17.051 32.837 0.697 1.00 4.43 H new ATOM 0 HE2 HIS A 67 16.571 30.404 1.280 1.00 3.04 H new TER 1009 HIS A 67