USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 367 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 180:sc= 0 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -3.05! C(o=-3.1!,f=-4.3!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -3.01 K(o=-3,f=-5.9!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.484 X(o=-0.48,f=-0.092) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.15) 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= -0.409 X(o=-0.41,f=-0.043) USER MOD Single : A 31 LYS NZ :NH3+ -164:sc= -0.0125 (180deg=-0.175) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0225 USER MOD Single : A 53 LYS NZ :NH3+ -143:sc= -0.0404 (180deg=-1.09) USER MOD Single : A 56 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.115) USER MOD Single : A 57 SER OG : rot 180:sc= 0.0233 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 1.123 8.178 -3.635 1.00 5.35 N ATOM 39 CA VAL A 4 1.551 9.544 -3.912 1.00 45.52 C ATOM 40 C VAL A 4 0.372 10.509 -3.877 1.00 52.14 C ATOM 41 O VAL A 4 -0.777 10.108 -4.067 1.00 72.32 O ATOM 42 CB VAL A 4 2.245 9.649 -5.283 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.639 9.044 -5.224 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.407 8.971 -6.356 1.00 74.25 C ATOM 0 HA VAL A 4 2.262 9.815 -3.131 1.00 45.52 H new ATOM 0 HB VAL A 4 2.343 10.703 -5.541 1.00 42.22 H new ATOM 0 HG11 VAL A 4 4.114 9.127 -6.202 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.236 9.577 -4.484 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.568 7.993 -4.944 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.912 9.054 -7.319 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.276 7.918 -6.105 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.431 9.454 -6.415 1.00 74.25 H new ATOM 54 N ARG A 5 0.662 11.782 -3.632 1.00 24.13 N ATOM 55 CA ARG A 5 -0.376 12.805 -3.571 1.00 15.21 C ATOM 56 C ARG A 5 0.102 14.103 -4.217 1.00 32.42 C ATOM 57 O ARG A 5 1.300 14.383 -4.258 1.00 12.31 O ATOM 58 CB ARG A 5 -0.781 13.064 -2.119 1.00 13.41 C ATOM 59 CG ARG A 5 0.155 14.010 -1.385 1.00 5.20 C ATOM 60 CD ARG A 5 1.565 13.446 -1.302 1.00 11.11 C ATOM 61 NE ARG A 5 2.301 13.979 -0.159 1.00 23.40 N ATOM 62 CZ ARG A 5 2.003 13.694 1.105 1.00 63.22 C ATOM 63 NH1 ARG A 5 0.990 12.885 1.385 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.720 14.218 2.090 1.00 4.23 N ATOM 0 H ARG A 5 1.607 12.130 -3.472 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.243 12.442 -4.123 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.789 13.477 -2.100 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.816 12.114 -1.585 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.176 14.972 -1.897 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.225 14.192 -0.380 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.517 12.360 -1.228 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.103 13.679 -2.221 1.00 11.11 H new ATOM 0 HE ARG A 5 3.086 14.604 -0.340 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.437 12.480 0.630 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.764 12.668 2.356 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.500 14.840 1.878 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.491 13.999 3.060 1.00 4.23 H new ATOM 78 N ASP A 6 -0.843 14.890 -4.719 1.00 51.41 N ATOM 79 CA ASP A 6 -0.520 16.159 -5.362 1.00 61.20 C ATOM 80 C ASP A 6 -0.380 17.272 -4.328 1.00 34.20 C ATOM 81 O ASP A 6 -1.323 17.575 -3.598 1.00 22.31 O ATOM 82 CB ASP A 6 -1.596 16.525 -6.383 1.00 32.32 C ATOM 83 CG ASP A 6 -2.998 16.390 -5.821 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.450 17.322 -5.124 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.643 15.352 -6.078 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.839 14.672 -4.693 1.00 51.41 H new ATOM 0 HA ASP A 6 0.434 16.046 -5.877 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.440 17.550 -6.719 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.495 15.883 -7.258 1.00 32.32 H new ATOM 90 N ALA A 7 0.803 17.875 -4.272 1.00 44.54 N ATOM 91 CA ALA A 7 1.065 18.955 -3.329 1.00 31.34 C ATOM 92 C ALA A 7 2.182 19.864 -3.831 1.00 23.34 C ATOM 93 O ALA A 7 2.959 19.483 -4.707 1.00 10.40 O ATOM 94 CB ALA A 7 1.417 18.388 -1.962 1.00 73.55 C ATOM 0 H ALA A 7 1.595 17.634 -4.868 1.00 44.54 H new ATOM 0 HA ALA A 7 0.158 19.554 -3.239 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.610 19.206 -1.268 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.586 17.787 -1.593 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.307 17.764 -2.045 1.00 73.55 H new ATOM 100 N TYR A 8 2.257 21.066 -3.271 1.00 72.00 N ATOM 101 CA TYR A 8 3.278 22.030 -3.665 1.00 3.53 C ATOM 102 C TYR A 8 4.637 21.652 -3.084 1.00 63.13 C ATOM 103 O TYR A 8 4.860 21.760 -1.878 1.00 53.40 O ATOM 104 CB TYR A 8 2.887 23.435 -3.205 1.00 74.04 C ATOM 105 CG TYR A 8 2.106 24.215 -4.238 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.718 24.256 -4.204 1.00 12.54 C ATOM 107 CD2 TYR A 8 2.757 24.911 -5.250 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.000 24.967 -5.147 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.048 25.626 -6.196 1.00 31.13 C ATOM 110 CZ TYR A 8 0.670 25.650 -6.141 1.00 21.21 C ATOM 111 OH TYR A 8 -0.041 26.360 -7.081 1.00 41.15 O ATOM 0 H TYR A 8 1.623 21.396 -2.543 1.00 72.00 H new ATOM 0 HA TYR A 8 3.352 22.019 -4.752 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.293 23.358 -2.295 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.790 23.989 -2.950 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.190 23.723 -3.427 1.00 12.54 H new ATOM 0 HD2 TYR A 8 3.836 24.893 -5.298 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -1.079 24.988 -5.106 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.570 26.163 -6.974 1.00 31.13 H new ATOM 0 HH TYR A 8 0.580 26.784 -7.709 1.00 41.15 H new ATOM 121 N ILE A 9 5.541 21.209 -3.950 1.00 23.20 N ATOM 122 CA ILE A 9 6.879 20.816 -3.525 1.00 33.42 C ATOM 123 C ILE A 9 7.647 22.007 -2.960 1.00 11.44 C ATOM 124 O ILE A 9 7.435 23.146 -3.371 1.00 25.41 O ATOM 125 CB ILE A 9 7.683 20.206 -4.687 1.00 34.14 C ATOM 126 CG1 ILE A 9 8.923 19.486 -4.155 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.078 21.286 -5.683 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.767 18.851 -5.239 1.00 31.21 C ATOM 0 H ILE A 9 5.372 21.113 -4.951 1.00 23.20 H new ATOM 0 HA ILE A 9 6.755 20.063 -2.747 1.00 33.42 H new ATOM 0 HB ILE A 9 7.055 19.478 -5.200 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.535 20.197 -3.599 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.611 18.715 -3.451 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.646 20.839 -6.499 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.181 21.759 -6.082 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.691 22.036 -5.183 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.629 18.359 -4.788 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.171 18.116 -5.780 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.110 19.620 -5.931 1.00 31.21 H new ATOM 140 N ALA A 10 8.541 21.732 -2.016 1.00 23.32 N ATOM 141 CA ALA A 10 9.344 22.780 -1.396 1.00 32.12 C ATOM 142 C ALA A 10 10.717 22.253 -0.992 1.00 53.24 C ATOM 143 O ALA A 10 10.835 21.148 -0.462 1.00 73.00 O ATOM 144 CB ALA A 10 8.620 23.355 -0.188 1.00 34.32 C ATOM 0 H ALA A 10 8.728 20.793 -1.664 1.00 23.32 H new ATOM 0 HA ALA A 10 9.490 23.573 -2.129 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.231 24.136 0.265 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.666 23.778 -0.503 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.444 22.564 0.541 1.00 34.32 H new ATOM 150 N GLN A 11 11.749 23.049 -1.247 1.00 45.11 N ATOM 151 CA GLN A 11 13.114 22.660 -0.911 1.00 42.22 C ATOM 152 C GLN A 11 13.208 22.205 0.541 1.00 4.13 C ATOM 153 O GLN A 11 12.373 22.546 1.380 1.00 10.31 O ATOM 154 CB GLN A 11 14.074 23.826 -1.154 1.00 62.51 C ATOM 155 CG GLN A 11 13.541 25.164 -0.669 1.00 14.52 C ATOM 156 CD GLN A 11 14.590 26.257 -0.701 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.224 26.556 0.313 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.781 26.862 -1.868 1.00 51.20 N ATOM 0 H GLN A 11 11.667 23.967 -1.685 1.00 45.11 H new ATOM 0 HA GLN A 11 13.396 21.826 -1.554 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.019 23.618 -0.653 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.287 23.894 -2.221 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.695 25.460 -1.289 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.167 25.054 0.349 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.234 26.583 -2.683 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.475 27.605 -1.950 1.00 51.20 H new ATOM 167 N PRO A 12 14.247 21.414 0.848 1.00 25.12 N ATOM 168 CA PRO A 12 14.475 20.894 2.200 1.00 33.44 C ATOM 169 C PRO A 12 14.891 21.987 3.179 1.00 51.53 C ATOM 170 O PRO A 12 14.949 21.762 4.388 1.00 15.13 O ATOM 171 CB PRO A 12 15.613 19.888 2.006 1.00 64.03 C ATOM 172 CG PRO A 12 16.329 20.357 0.788 1.00 75.42 C ATOM 173 CD PRO A 12 15.281 20.968 -0.101 1.00 64.31 C ATOM 0 HA PRO A 12 13.571 20.459 2.627 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.275 19.868 2.871 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.229 18.876 1.875 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.097 21.087 1.044 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.831 19.529 0.287 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.681 21.800 -0.680 1.00 64.31 H new ATOM 0 HD3 PRO A 12 14.887 20.244 -0.814 1.00 64.31 H new ATOM 181 N HIS A 13 15.179 23.172 2.649 1.00 20.30 N ATOM 182 CA HIS A 13 15.589 24.300 3.477 1.00 41.11 C ATOM 183 C HIS A 13 14.394 25.182 3.824 1.00 63.24 C ATOM 184 O HIS A 13 14.523 26.398 3.951 1.00 43.00 O ATOM 185 CB HIS A 13 16.655 25.128 2.757 1.00 74.54 C ATOM 186 CG HIS A 13 17.784 25.551 3.644 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.936 24.811 3.803 1.00 54.22 N ATOM 188 CD2 HIS A 13 17.935 26.649 4.424 1.00 11.51 C ATOM 189 CE1 HIS A 13 19.746 25.433 4.641 1.00 12.20 C ATOM 190 NE2 HIS A 13 19.161 26.552 5.033 1.00 72.22 N ATOM 0 H HIS A 13 15.136 23.375 1.650 1.00 20.30 H new ATOM 0 HA HIS A 13 16.009 23.905 4.402 1.00 41.11 H new ATOM 0 HB2 HIS A 13 17.055 24.547 1.926 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.187 26.015 2.330 1.00 74.54 H new ATOM 0 HD2 HIS A 13 17.222 27.452 4.544 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.720 25.086 4.953 1.00 12.20 H new ATOM 0 HE2 HIS A 13 19.556 27.232 5.682 1.00 72.22 H new ATOM 198 N ASN A 14 13.230 24.559 3.977 1.00 44.24 N ATOM 199 CA ASN A 14 12.010 25.286 4.309 1.00 10.33 C ATOM 200 C ASN A 14 11.814 26.475 3.372 1.00 72.31 C ATOM 201 O ASN A 14 12.012 27.626 3.761 1.00 70.12 O ATOM 202 CB ASN A 14 12.059 25.769 5.759 1.00 64.32 C ATOM 203 CG ASN A 14 10.796 26.505 6.167 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.856 27.564 6.792 1.00 31.52 O ATOM 205 ND2 ASN A 14 9.645 25.945 5.812 1.00 73.01 N ATOM 0 H ASN A 14 13.106 23.552 3.876 1.00 44.24 H new ATOM 0 HA ASN A 14 11.167 24.606 4.187 1.00 10.33 H new ATOM 0 HB2 ASN A 14 12.207 24.914 6.419 1.00 64.32 H new ATOM 0 HB3 ASN A 14 12.918 26.427 5.891 1.00 64.32 H new ATOM 0 HD21 ASN A 14 8.762 26.394 6.057 1.00 73.01 H new ATOM 0 HD22 ASN A 14 9.644 25.066 5.294 1.00 73.01 H new ATOM 212 N CYS A 15 11.424 26.187 2.135 1.00 23.22 N ATOM 213 CA CYS A 15 11.201 27.231 1.142 1.00 52.52 C ATOM 214 C CYS A 15 10.616 26.644 -0.141 1.00 64.23 C ATOM 215 O CYS A 15 10.633 25.431 -0.347 1.00 41.43 O ATOM 216 CB CYS A 15 12.510 27.957 0.831 1.00 4.23 C ATOM 217 SG CYS A 15 12.519 29.713 1.317 1.00 14.13 S ATOM 0 H CYS A 15 11.256 25.240 1.796 1.00 23.22 H new ATOM 0 HA CYS A 15 10.487 27.944 1.555 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.327 27.446 1.341 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.707 27.886 -0.239 1.00 4.23 H new ATOM 0 HG CYS A 15 13.668 30.241 1.016 1.00 14.13 H new ATOM 222 N VAL A 16 10.098 27.516 -1.001 1.00 5.22 N ATOM 223 CA VAL A 16 9.508 27.087 -2.263 1.00 34.21 C ATOM 224 C VAL A 16 10.551 27.058 -3.374 1.00 23.20 C ATOM 225 O VAL A 16 11.303 28.014 -3.559 1.00 3.23 O ATOM 226 CB VAL A 16 8.349 28.010 -2.684 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.236 27.978 -1.648 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.850 29.431 -2.896 1.00 65.42 C ATOM 0 H VAL A 16 10.075 28.524 -0.846 1.00 5.22 H new ATOM 0 HA VAL A 16 9.121 26.080 -2.106 1.00 34.21 H new ATOM 0 HB VAL A 16 7.944 27.647 -3.628 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.426 28.636 -1.963 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.859 26.960 -1.550 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.624 28.315 -0.687 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.018 30.070 -3.193 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.283 29.806 -1.969 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.609 29.436 -3.678 1.00 65.42 H new ATOM 238 N TYR A 17 10.590 25.955 -4.114 1.00 10.42 N ATOM 239 CA TYR A 17 11.541 25.801 -5.207 1.00 71.41 C ATOM 240 C TYR A 17 11.356 26.898 -6.250 1.00 4.35 C ATOM 241 O TYR A 17 10.426 26.854 -7.056 1.00 21.23 O ATOM 242 CB TYR A 17 11.380 24.427 -5.861 1.00 51.22 C ATOM 243 CG TYR A 17 12.289 23.368 -5.278 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.661 23.409 -5.488 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.773 22.327 -4.515 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.494 22.443 -4.958 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.599 21.357 -3.979 1.00 33.02 C ATOM 248 CZ TYR A 17 13.959 21.419 -4.204 1.00 74.11 C ATOM 249 OH TYR A 17 14.785 20.457 -3.673 1.00 13.03 O ATOM 0 H TYR A 17 9.973 25.154 -3.976 1.00 10.42 H new ATOM 0 HA TYR A 17 12.546 25.884 -4.794 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.345 24.103 -5.756 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.579 24.517 -6.929 1.00 51.22 H new ATOM 0 HD1 TYR A 17 14.084 24.210 -6.076 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.709 22.275 -4.338 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.559 22.489 -5.133 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.182 20.555 -3.387 1.00 33.02 H new ATOM 0 HH TYR A 17 14.250 19.809 -3.168 1.00 13.03 H new ATOM 259 N HIS A 18 12.250 27.882 -6.230 1.00 2.15 N ATOM 260 CA HIS A 18 12.187 28.992 -7.174 1.00 25.13 C ATOM 261 C HIS A 18 12.577 28.535 -8.575 1.00 34.34 C ATOM 262 O HIS A 18 13.753 28.296 -8.857 1.00 5.11 O ATOM 263 CB HIS A 18 13.104 30.127 -6.721 1.00 63.44 C ATOM 264 CG HIS A 18 12.786 31.445 -7.357 1.00 32.20 C ATOM 265 ND1 HIS A 18 13.139 31.760 -8.652 1.00 31.11 N ATOM 266 CD2 HIS A 18 12.143 32.531 -6.869 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.726 32.983 -8.934 1.00 22.43 C ATOM 268 NE2 HIS A 18 12.119 33.473 -7.868 1.00 54.14 N ATOM 0 H HIS A 18 13.026 27.933 -5.570 1.00 2.15 H new ATOM 0 HA HIS A 18 11.160 29.355 -7.202 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.034 30.229 -5.638 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.136 29.862 -6.950 1.00 63.44 H new ATOM 0 HD2 HIS A 18 11.726 32.637 -5.878 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.862 33.495 -9.875 1.00 22.43 H new ATOM 0 HE2 HIS A 18 11.700 34.401 -7.798 1.00 54.14 H new ATOM 276 N CYS A 19 11.586 28.414 -9.452 1.00 2.52 N ATOM 277 CA CYS A 19 11.825 27.984 -10.824 1.00 24.10 C ATOM 278 C CYS A 19 11.677 29.154 -11.793 1.00 23.20 C ATOM 279 O CYS A 19 10.790 29.994 -11.640 1.00 71.55 O ATOM 280 CB CYS A 19 10.854 26.866 -11.206 1.00 20.25 C ATOM 281 SG CYS A 19 9.118 27.399 -11.339 1.00 31.33 S ATOM 0 H CYS A 19 10.608 28.608 -9.236 1.00 2.52 H new ATOM 0 HA CYS A 19 12.846 27.607 -10.889 1.00 24.10 H new ATOM 0 HB2 CYS A 19 11.166 26.439 -12.159 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.922 26.071 -10.463 1.00 20.25 H new ATOM 286 N PHE A 20 12.552 29.201 -12.792 1.00 1.22 N ATOM 287 CA PHE A 20 12.520 30.267 -13.787 1.00 62.03 C ATOM 288 C PHE A 20 11.326 30.103 -14.722 1.00 32.04 C ATOM 289 O PHE A 20 10.671 31.079 -15.087 1.00 51.42 O ATOM 290 CB PHE A 20 13.819 30.278 -14.596 1.00 3.44 C ATOM 291 CG PHE A 20 14.896 31.130 -13.990 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.611 32.026 -14.770 1.00 33.41 C ATOM 293 CD2 PHE A 20 15.194 31.037 -12.640 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.603 32.811 -14.214 1.00 64.35 C ATOM 295 CE2 PHE A 20 16.186 31.820 -12.079 1.00 62.42 C ATOM 296 CZ PHE A 20 16.890 32.709 -12.867 1.00 23.52 C ATOM 0 H PHE A 20 13.292 28.513 -12.934 1.00 1.22 H new ATOM 0 HA PHE A 20 12.419 31.217 -13.262 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.186 29.256 -14.692 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.607 30.637 -15.603 1.00 3.44 H new ATOM 0 HD1 PHE A 20 15.390 32.111 -15.824 1.00 33.41 H new ATOM 0 HD2 PHE A 20 14.645 30.345 -12.019 1.00 62.53 H new ATOM 0 HE1 PHE A 20 17.154 33.504 -14.833 1.00 64.35 H new ATOM 0 HE2 PHE A 20 16.410 31.736 -11.026 1.00 62.42 H new ATOM 0 HZ PHE A 20 17.664 33.323 -12.431 1.00 23.52 H new ATOM 306 N ARG A 21 11.050 28.861 -15.108 1.00 72.23 N ATOM 307 CA ARG A 21 9.937 28.567 -16.001 1.00 64.43 C ATOM 308 C ARG A 21 9.423 27.147 -15.783 1.00 41.34 C ATOM 309 O ARG A 21 10.109 26.313 -15.191 1.00 12.13 O ATOM 310 CB ARG A 21 10.365 28.748 -17.459 1.00 13.25 C ATOM 311 CG ARG A 21 11.531 27.861 -17.866 1.00 71.02 C ATOM 312 CD ARG A 21 11.947 28.115 -19.306 1.00 12.14 C ATOM 313 NE ARG A 21 12.781 29.308 -19.434 1.00 75.33 N ATOM 314 CZ ARG A 21 13.391 29.660 -20.560 1.00 53.01 C ATOM 315 NH1 ARG A 21 13.261 28.917 -21.650 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 14.133 30.760 -20.596 1.00 72.12 N ATOM 0 H ARG A 21 11.583 28.042 -14.815 1.00 72.23 H new ATOM 0 HA ARG A 21 9.130 29.264 -15.776 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.515 28.536 -18.107 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.638 29.791 -17.622 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.377 28.044 -17.204 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.253 26.814 -17.746 1.00 71.02 H new ATOM 0 HD2 ARG A 21 12.492 27.250 -19.684 1.00 12.14 H new ATOM 0 HD3 ARG A 21 11.057 28.227 -19.926 1.00 12.14 H new ATOM 0 HE ARG A 21 12.901 29.903 -18.614 1.00 75.33 H new ATOM 0 HH11 ARG A 21 12.691 28.072 -21.626 1.00 53.34 H new ATOM 0 HH12 ARG A 21 13.731 29.191 -22.513 1.00 53.34 H new ATOM 0 HH21 ARG A 21 14.234 31.334 -19.759 1.00 72.12 H new ATOM 0 HH22 ARG A 21 14.602 31.031 -21.460 1.00 72.12 H new ATOM 330 N ASP A 22 8.214 26.881 -16.263 1.00 32.34 N ATOM 331 CA ASP A 22 7.609 25.562 -16.121 1.00 53.30 C ATOM 332 C ASP A 22 8.553 24.473 -16.618 1.00 14.34 C ATOM 333 O ASP A 22 8.613 23.382 -16.052 1.00 45.40 O ATOM 334 CB ASP A 22 6.288 25.498 -16.889 1.00 24.22 C ATOM 335 CG ASP A 22 6.491 25.253 -18.372 1.00 74.52 C ATOM 336 OD1 ASP A 22 6.435 24.077 -18.791 1.00 72.24 O ATOM 337 OD2 ASP A 22 6.708 26.234 -19.112 1.00 53.43 O1- ATOM 0 H ASP A 22 7.633 27.561 -16.754 1.00 32.34 H new ATOM 0 HA ASP A 22 7.414 25.392 -15.062 1.00 53.30 H new ATOM 0 HB2 ASP A 22 5.668 24.703 -16.474 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.744 26.432 -16.749 1.00 24.22 H new ATOM 342 N SER A 23 9.291 24.778 -17.683 1.00 23.20 N ATOM 343 CA SER A 23 10.231 23.823 -18.259 1.00 72.40 C ATOM 344 C SER A 23 11.201 23.308 -17.201 1.00 44.53 C ATOM 345 O SER A 23 11.657 22.165 -17.264 1.00 32.24 O ATOM 346 CB SER A 23 11.007 24.471 -19.408 1.00 11.41 C ATOM 347 OG SER A 23 10.127 25.063 -20.348 1.00 23.33 O ATOM 0 H SER A 23 9.256 25.677 -18.163 1.00 23.20 H new ATOM 0 HA SER A 23 9.662 22.977 -18.645 1.00 72.40 H new ATOM 0 HB2 SER A 23 11.684 25.228 -19.012 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.623 23.721 -19.904 1.00 11.41 H new ATOM 0 HG SER A 23 10.647 25.472 -21.071 1.00 23.33 H new ATOM 353 N TYR A 24 11.512 24.159 -16.229 1.00 12.22 N ATOM 354 CA TYR A 24 12.431 23.791 -15.158 1.00 20.13 C ATOM 355 C TYR A 24 11.747 22.878 -14.144 1.00 30.23 C ATOM 356 O TYR A 24 12.197 21.760 -13.895 1.00 61.42 O ATOM 357 CB TYR A 24 12.958 25.045 -14.457 1.00 13.24 C ATOM 358 CG TYR A 24 13.938 24.750 -13.345 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.503 24.560 -12.041 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.302 24.660 -13.600 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.395 24.291 -11.021 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.202 24.390 -12.588 1.00 2.14 C ATOM 363 CZ TYR A 24 15.743 24.207 -11.299 1.00 35.33 C ATOM 364 OH TYR A 24 16.635 23.938 -10.287 1.00 25.32 O ATOM 0 H TYR A 24 11.142 25.107 -16.161 1.00 12.22 H new ATOM 0 HA TYR A 24 13.268 23.251 -15.601 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.440 25.687 -15.194 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.116 25.604 -14.049 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.448 24.624 -11.820 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.664 24.804 -14.607 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.039 24.147 -10.012 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.258 24.322 -12.804 1.00 2.14 H new ATOM 0 HH TYR A 24 17.544 23.912 -10.651 1.00 25.32 H new ATOM 374 N CYS A 25 10.656 23.365 -13.561 1.00 2.20 N ATOM 375 CA CYS A 25 9.909 22.596 -12.574 1.00 1.24 C ATOM 376 C CYS A 25 9.483 21.246 -13.145 1.00 44.44 C ATOM 377 O CYS A 25 9.445 20.244 -12.434 1.00 64.14 O ATOM 378 CB CYS A 25 8.678 23.378 -12.112 1.00 55.10 C ATOM 379 SG CYS A 25 7.564 22.436 -11.021 1.00 3.34 S ATOM 0 H CYS A 25 10.270 24.289 -13.756 1.00 2.20 H new ATOM 0 HA CYS A 25 10.561 22.420 -11.719 1.00 1.24 H new ATOM 0 HB2 CYS A 25 9.007 24.276 -11.589 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.119 23.706 -12.989 1.00 55.10 H new ATOM 384 N ASN A 26 9.161 21.231 -14.435 1.00 22.11 N ATOM 385 CA ASN A 26 8.737 20.006 -15.103 1.00 51.12 C ATOM 386 C ASN A 26 9.775 18.902 -14.925 1.00 34.54 C ATOM 387 O ASN A 26 9.469 17.822 -14.422 1.00 70.34 O ATOM 388 CB ASN A 26 8.503 20.266 -16.591 1.00 71.33 C ATOM 389 CG ASN A 26 8.489 18.987 -17.408 1.00 10.33 C ATOM 390 OD1 ASN A 26 9.096 18.912 -18.475 1.00 1.52 O ATOM 391 ND2 ASN A 26 7.791 17.974 -16.906 1.00 31.15 N ATOM 0 H ASN A 26 9.186 22.053 -15.038 1.00 22.11 H new ATOM 0 HA ASN A 26 7.802 19.679 -14.647 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.554 20.787 -16.721 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.284 20.926 -16.969 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.743 17.088 -17.410 1.00 31.15 H new ATOM 0 HD22 ASN A 26 7.303 18.082 -16.017 1.00 31.15 H new ATOM 398 N ASP A 27 11.006 19.182 -15.341 1.00 73.45 N ATOM 399 CA ASP A 27 12.091 18.215 -15.228 1.00 23.42 C ATOM 400 C ASP A 27 12.536 18.066 -13.776 1.00 71.33 C ATOM 401 O ASP A 27 12.877 16.969 -13.330 1.00 41.22 O ATOM 402 CB ASP A 27 13.276 18.640 -16.096 1.00 52.13 C ATOM 403 CG ASP A 27 13.990 17.458 -16.720 1.00 4.11 C ATOM 404 OD1 ASP A 27 13.681 17.124 -17.883 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.860 16.867 -16.045 1.00 31.31 O1- ATOM 0 H ASP A 27 11.277 20.072 -15.760 1.00 73.45 H new ATOM 0 HA ASP A 27 11.723 17.251 -15.578 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.925 19.306 -16.884 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.981 19.208 -15.490 1.00 52.13 H new ATOM 410 N LEU A 28 12.530 19.174 -13.044 1.00 23.52 N ATOM 411 CA LEU A 28 12.934 19.168 -11.642 1.00 55.10 C ATOM 412 C LEU A 28 12.090 18.186 -10.837 1.00 23.14 C ATOM 413 O LEU A 28 12.580 17.548 -9.904 1.00 42.44 O ATOM 414 CB LEU A 28 12.808 20.572 -11.048 1.00 32.10 C ATOM 415 CG LEU A 28 12.689 20.649 -9.526 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.864 19.948 -8.862 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.602 22.098 -9.070 1.00 72.21 C ATOM 0 H LEU A 28 12.250 20.089 -13.398 1.00 23.52 H new ATOM 0 HA LEU A 28 13.976 18.851 -11.591 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.678 21.154 -11.354 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.933 21.053 -11.486 1.00 32.10 H new ATOM 0 HG LEU A 28 11.773 20.140 -9.226 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.762 20.013 -7.779 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.880 18.900 -9.162 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.794 20.427 -9.168 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.518 22.133 -7.984 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.500 22.632 -9.382 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.726 22.568 -9.517 1.00 72.21 H new ATOM 429 N CYS A 29 10.818 18.066 -11.205 1.00 51.22 N ATOM 430 CA CYS A 29 9.906 17.160 -10.518 1.00 63.43 C ATOM 431 C CYS A 29 10.252 15.705 -10.823 1.00 20.21 C ATOM 432 O CYS A 29 10.120 14.833 -9.963 1.00 33.23 O ATOM 433 CB CYS A 29 8.461 17.448 -10.931 1.00 20.01 C ATOM 434 SG CYS A 29 7.668 18.784 -9.979 1.00 33.41 S ATOM 0 H CYS A 29 10.396 18.585 -11.975 1.00 51.22 H new ATOM 0 HA CYS A 29 10.011 17.324 -9.445 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.442 17.710 -11.989 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.873 16.537 -10.817 1.00 20.01 H new ATOM 439 N ILE A 30 10.695 15.453 -12.050 1.00 12.34 N ATOM 440 CA ILE A 30 11.061 14.105 -12.466 1.00 45.22 C ATOM 441 C ILE A 30 12.192 13.551 -11.605 1.00 64.52 C ATOM 442 O ILE A 30 12.138 12.409 -11.149 1.00 13.44 O ATOM 443 CB ILE A 30 11.493 14.070 -13.944 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.399 14.669 -14.832 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.807 12.644 -14.371 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.842 14.908 -16.258 1.00 15.13 C ATOM 0 H ILE A 30 10.809 16.164 -12.773 1.00 12.34 H new ATOM 0 HA ILE A 30 10.174 13.484 -12.340 1.00 45.22 H new ATOM 0 HB ILE A 30 12.396 14.669 -14.057 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.538 14.001 -14.835 1.00 10.24 H new ATOM 0 HG13 ILE A 30 10.068 15.613 -14.400 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.111 12.636 -15.418 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.616 12.250 -13.756 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.920 12.023 -14.246 1.00 54.53 H new ATOM 0 HD11 ILE A 30 10.017 15.333 -16.829 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.684 15.601 -16.266 1.00 15.13 H new ATOM 0 HD13 ILE A 30 11.145 13.963 -16.708 1.00 15.13 H new ATOM 458 N LYS A 31 13.215 14.369 -11.385 1.00 23.12 N ATOM 459 CA LYS A 31 14.359 13.964 -10.576 1.00 75.12 C ATOM 460 C LYS A 31 13.910 13.495 -9.195 1.00 3.30 C ATOM 461 O LYS A 31 14.485 12.568 -8.626 1.00 63.15 O ATOM 462 CB LYS A 31 15.346 15.125 -10.435 1.00 61.44 C ATOM 463 CG LYS A 31 16.688 14.714 -9.853 1.00 15.25 C ATOM 464 CD LYS A 31 17.840 15.389 -10.578 1.00 20.24 C ATOM 465 CE LYS A 31 19.136 15.284 -9.788 1.00 64.52 C ATOM 466 NZ LYS A 31 19.118 16.149 -8.576 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.276 15.317 -11.756 1.00 23.12 H new ATOM 0 HA LYS A 31 14.853 13.133 -11.080 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.507 15.576 -11.414 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.903 15.892 -9.800 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.721 14.973 -8.795 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.799 13.632 -9.920 1.00 15.25 H new ATOM 0 HD2 LYS A 31 17.972 14.931 -11.558 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.600 16.439 -10.747 1.00 20.24 H new ATOM 0 HE2 LYS A 31 19.298 14.248 -9.492 1.00 64.52 H new ATOM 0 HE3 LYS A 31 19.974 15.568 -10.425 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 20.087 16.265 -8.218 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 18.726 17.081 -8.820 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 18.528 15.706 -7.842 1.00 24.12 H new ATOM 480 N HIS A 32 12.878 14.142 -8.663 1.00 44.41 N ATOM 481 CA HIS A 32 12.350 13.789 -7.350 1.00 31.42 C ATOM 482 C HIS A 32 11.551 12.491 -7.416 1.00 3.24 C ATOM 483 O HIS A 32 11.487 11.740 -6.444 1.00 61.32 O ATOM 484 CB HIS A 32 11.470 14.917 -6.809 1.00 45.40 C ATOM 485 CG HIS A 32 12.246 16.100 -6.317 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.076 16.642 -5.062 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.202 16.844 -6.921 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.893 17.670 -4.914 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.588 17.812 -6.027 1.00 13.13 N ATOM 0 H HIS A 32 12.391 14.913 -9.120 1.00 44.41 H new ATOM 0 HA HIS A 32 13.193 13.642 -6.675 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.787 15.242 -7.594 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.858 14.530 -5.994 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.589 16.703 -7.919 1.00 34.41 H new ATOM 0 HE1 HIS A 32 12.978 18.288 -4.033 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.297 18.525 -6.196 1.00 13.13 H new ATOM 497 N GLY A 33 10.941 12.236 -8.570 1.00 33.31 N ATOM 498 CA GLY A 33 10.154 11.029 -8.740 1.00 61.22 C ATOM 499 C GLY A 33 8.700 11.324 -9.048 1.00 53.41 C ATOM 500 O GLY A 33 7.810 10.572 -8.654 1.00 65.43 O ATOM 0 H GLY A 33 10.978 12.843 -9.389 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.579 10.432 -9.547 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.215 10.428 -7.833 1.00 61.22 H new ATOM 504 N ALA A 34 8.457 12.424 -9.755 1.00 30.25 N ATOM 505 CA ALA A 34 7.101 12.817 -10.115 1.00 10.41 C ATOM 506 C ALA A 34 6.860 12.647 -11.612 1.00 5.44 C ATOM 507 O ALA A 34 7.804 12.526 -12.392 1.00 62.42 O ATOM 508 CB ALA A 34 6.840 14.256 -9.697 1.00 71.43 C ATOM 0 H ALA A 34 9.183 13.058 -10.089 1.00 30.25 H new ATOM 0 HA ALA A 34 6.407 12.165 -9.585 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.823 14.536 -9.972 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.963 14.349 -8.618 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.547 14.915 -10.201 1.00 71.43 H new ATOM 514 N GLU A 35 5.590 12.639 -12.005 1.00 44.45 N ATOM 515 CA GLU A 35 5.227 12.483 -13.408 1.00 40.10 C ATOM 516 C GLU A 35 5.598 13.727 -14.208 1.00 65.31 C ATOM 517 O GLU A 35 6.129 13.631 -15.315 1.00 72.03 O ATOM 518 CB GLU A 35 3.728 12.206 -13.541 1.00 4.44 C ATOM 519 CG GLU A 35 3.226 12.251 -14.975 1.00 71.32 C ATOM 520 CD GLU A 35 1.772 11.837 -15.097 1.00 53.52 C ATOM 521 OE1 GLU A 35 1.406 11.259 -16.142 1.00 70.20 O ATOM 522 OE2 GLU A 35 1.001 12.091 -14.148 1.00 34.44 O1- ATOM 0 H GLU A 35 4.796 12.739 -11.372 1.00 44.45 H new ATOM 0 HA GLU A 35 5.783 11.636 -13.809 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.509 11.225 -13.119 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.178 12.938 -12.949 1.00 4.44 H new ATOM 0 HG2 GLU A 35 3.346 13.261 -15.367 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.840 11.595 -15.592 1.00 71.32 H new ATOM 529 N SER A 36 5.315 14.896 -13.642 1.00 34.42 N ATOM 530 CA SER A 36 5.615 16.159 -14.303 1.00 13.32 C ATOM 531 C SER A 36 5.603 17.312 -13.304 1.00 32.22 C ATOM 532 O SER A 36 5.399 17.109 -12.108 1.00 5.00 O ATOM 533 CB SER A 36 4.604 16.428 -15.419 1.00 42.31 C ATOM 534 OG SER A 36 3.297 16.044 -15.028 1.00 73.25 O ATOM 0 H SER A 36 4.878 14.994 -12.726 1.00 34.42 H new ATOM 0 HA SER A 36 6.613 16.085 -14.735 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.614 17.488 -15.675 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.894 15.881 -16.316 1.00 42.31 H new ATOM 0 HG SER A 36 2.670 16.228 -15.758 1.00 73.25 H new ATOM 540 N GLY A 37 5.825 18.524 -13.805 1.00 23.42 N ATOM 541 CA GLY A 37 5.836 19.692 -12.943 1.00 64.32 C ATOM 542 C GLY A 37 5.594 20.978 -13.707 1.00 62.21 C ATOM 543 O GLY A 37 6.026 21.118 -14.851 1.00 53.32 O ATOM 0 H GLY A 37 5.997 18.718 -14.792 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.071 19.580 -12.175 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.796 19.753 -12.430 1.00 64.32 H new ATOM 547 N GLU A 38 4.901 21.920 -13.075 1.00 4.13 N ATOM 548 CA GLU A 38 4.601 23.200 -13.704 1.00 53.53 C ATOM 549 C GLU A 38 4.717 24.342 -12.699 1.00 45.35 C ATOM 550 O GLU A 38 4.548 24.144 -11.495 1.00 50.04 O ATOM 551 CB GLU A 38 3.194 23.180 -14.309 1.00 5.33 C ATOM 552 CG GLU A 38 2.094 22.983 -13.280 1.00 62.52 C ATOM 553 CD GLU A 38 0.733 22.767 -13.916 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.592 23.047 -15.124 1.00 32.51 O ATOM 555 OE2 GLU A 38 -0.188 22.317 -13.203 1.00 42.11 O1- ATOM 0 H GLU A 38 4.537 21.820 -12.127 1.00 4.13 H new ATOM 0 HA GLU A 38 5.329 23.363 -14.499 1.00 53.53 H new ATOM 0 HB2 GLU A 38 3.022 24.117 -14.838 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.136 22.381 -15.048 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.338 22.126 -12.652 1.00 62.52 H new ATOM 0 HG3 GLU A 38 2.052 23.855 -12.627 1.00 62.52 H new ATOM 562 N CYS A 39 5.007 25.537 -13.201 1.00 32.53 N ATOM 563 CA CYS A 39 5.147 26.712 -12.348 1.00 61.25 C ATOM 564 C CYS A 39 3.786 27.337 -12.056 1.00 34.24 C ATOM 565 O CYS A 39 2.889 27.321 -12.898 1.00 51.12 O ATOM 566 CB CYS A 39 6.062 27.743 -13.012 1.00 4.32 C ATOM 567 SG CYS A 39 7.838 27.360 -12.874 1.00 13.33 S ATOM 0 H CYS A 39 5.150 25.718 -14.195 1.00 32.53 H new ATOM 0 HA CYS A 39 5.592 26.395 -11.405 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.799 27.820 -14.067 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.876 28.719 -12.565 1.00 4.32 H new ATOM 695 N ALA A 48 6.229 29.489 -7.916 1.00 25.22 N ATOM 696 CA ALA A 48 6.541 28.248 -7.218 1.00 20.31 C ATOM 697 C ALA A 48 6.497 27.057 -8.170 1.00 62.03 C ATOM 698 O ALA A 48 5.932 27.141 -9.260 1.00 5.43 O ATOM 699 CB ALA A 48 5.577 28.037 -6.060 1.00 11.11 C ATOM 0 HA ALA A 48 7.554 28.327 -6.823 1.00 20.31 H new ATOM 0 HB1 ALA A 48 5.822 27.107 -5.548 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.661 28.869 -5.361 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.557 27.984 -6.441 1.00 11.11 H new ATOM 705 N CYS A 49 7.097 25.948 -7.750 1.00 64.13 N ATOM 706 CA CYS A 49 7.128 24.740 -8.565 1.00 15.45 C ATOM 707 C CYS A 49 6.104 23.722 -8.068 1.00 75.41 C ATOM 708 O CYS A 49 6.150 23.290 -6.917 1.00 63.42 O ATOM 709 CB CYS A 49 8.527 24.121 -8.545 1.00 71.42 C ATOM 710 SG CYS A 49 8.632 22.492 -9.352 1.00 55.34 S ATOM 0 H CYS A 49 7.568 25.861 -6.850 1.00 64.13 H new ATOM 0 HA CYS A 49 6.874 25.016 -9.588 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.221 24.803 -9.036 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.854 24.023 -7.510 1.00 71.42 H new ATOM 715 N TRP A 50 5.181 23.345 -8.945 1.00 1.42 N ATOM 716 CA TRP A 50 4.144 22.380 -8.597 1.00 74.15 C ATOM 717 C TRP A 50 4.521 20.982 -9.076 1.00 11.11 C ATOM 718 O TRP A 50 5.074 20.816 -10.163 1.00 1.23 O ATOM 719 CB TRP A 50 2.804 22.797 -9.204 1.00 4.25 C ATOM 720 CG TRP A 50 1.771 21.711 -9.165 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.582 20.728 -10.093 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.786 21.503 -8.148 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.537 19.919 -9.714 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.032 20.374 -8.523 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.467 22.159 -6.956 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.018 19.889 -7.749 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.576 21.676 -6.189 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.309 20.550 -6.587 1.00 20.44 C ATOM 0 H TRP A 50 5.129 23.693 -9.903 1.00 1.42 H new ATOM 0 HA TRP A 50 4.051 22.360 -7.511 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.426 23.668 -8.668 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.961 23.102 -10.238 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.167 20.604 -10.992 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.193 19.112 -10.234 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.026 23.028 -6.640 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.583 19.021 -8.055 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.831 22.175 -5.266 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.119 20.197 -5.965 1.00 20.44 H new ATOM 739 N CYS A 51 4.218 19.979 -8.258 1.00 52.11 N ATOM 740 CA CYS A 51 4.524 18.595 -8.598 1.00 24.11 C ATOM 741 C CYS A 51 3.270 17.729 -8.529 1.00 3.13 C ATOM 742 O CYS A 51 2.475 17.838 -7.595 1.00 42.43 O ATOM 743 CB CYS A 51 5.592 18.041 -7.655 1.00 64.12 C ATOM 744 SG CYS A 51 7.285 18.587 -8.046 1.00 12.42 S ATOM 0 H CYS A 51 3.760 20.100 -7.354 1.00 52.11 H new ATOM 0 HA CYS A 51 4.904 18.573 -9.619 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.352 18.341 -6.635 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.557 16.952 -7.684 1.00 64.12 H new ATOM 749 N VAL A 52 3.098 16.865 -9.527 1.00 54.44 N ATOM 750 CA VAL A 52 1.942 15.979 -9.579 1.00 1.41 C ATOM 751 C VAL A 52 2.278 14.603 -9.013 1.00 35.23 C ATOM 752 O VAL A 52 3.405 14.124 -9.143 1.00 32.43 O ATOM 753 CB VAL A 52 1.426 15.816 -11.021 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.535 15.314 -11.933 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.229 14.876 -11.055 1.00 52.22 C ATOM 0 H VAL A 52 3.745 16.761 -10.309 1.00 54.44 H new ATOM 0 HA VAL A 52 1.163 16.438 -8.971 1.00 1.41 H new ATOM 0 HB VAL A 52 1.104 16.792 -11.385 1.00 54.13 H new ATOM 0 HG11 VAL A 52 2.151 15.205 -12.947 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.358 16.028 -11.932 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.892 14.348 -11.575 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.123 14.772 -12.081 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.523 13.899 -10.671 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.571 15.283 -10.437 1.00 52.22 H new ATOM 765 N LYS A 53 1.294 13.972 -8.384 1.00 51.52 N ATOM 766 CA LYS A 53 1.482 12.650 -7.799 1.00 13.22 C ATOM 767 C LYS A 53 2.855 12.536 -7.145 1.00 64.34 C ATOM 768 O LYS A 53 3.555 11.535 -7.316 1.00 33.52 O ATOM 769 CB LYS A 53 1.324 11.568 -8.869 1.00 33.14 C ATOM 770 CG LYS A 53 2.357 11.654 -9.980 1.00 4.22 C ATOM 771 CD LYS A 53 2.475 10.341 -10.735 1.00 55.13 C ATOM 772 CE LYS A 53 3.876 9.761 -10.626 1.00 4.23 C ATOM 773 NZ LYS A 53 4.264 9.012 -11.855 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.356 14.355 -8.266 1.00 51.52 H new ATOM 0 HA LYS A 53 0.720 12.508 -7.033 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.393 10.588 -8.396 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.328 11.643 -9.304 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.082 12.449 -10.673 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.326 11.920 -9.557 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.752 9.627 -10.340 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.226 10.500 -11.784 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.590 10.566 -10.451 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.928 9.096 -9.764 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.827 8.179 -11.590 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.408 8.705 -12.359 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.828 9.629 -12.474 1.00 64.11 H new ATOM 787 N LEU A 54 3.236 13.564 -6.396 1.00 73.42 N ATOM 788 CA LEU A 54 4.525 13.578 -5.714 1.00 32.35 C ATOM 789 C LEU A 54 4.522 12.628 -4.520 1.00 41.42 C ATOM 790 O LEU A 54 3.588 12.604 -3.717 1.00 13.33 O ATOM 791 CB LEU A 54 4.865 14.996 -5.251 1.00 4.33 C ATOM 792 CG LEU A 54 6.353 15.331 -5.147 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.030 15.174 -6.500 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.546 16.742 -4.613 1.00 71.44 C ATOM 0 H LEU A 54 2.670 14.399 -6.245 1.00 73.42 H new ATOM 0 HA LEU A 54 5.284 13.241 -6.420 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.402 15.702 -5.940 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.408 15.157 -4.275 1.00 4.33 H new ATOM 0 HG LEU A 54 6.815 14.634 -4.448 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.089 15.416 -6.407 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.922 14.145 -6.844 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.565 15.848 -7.220 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.611 16.963 -4.546 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.069 17.454 -5.287 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.096 16.821 -3.623 1.00 71.44 H new ATOM 806 N PRO A 55 5.591 11.827 -4.398 1.00 2.22 N ATOM 807 CA PRO A 55 5.736 10.862 -3.303 1.00 52.23 C ATOM 808 C PRO A 55 5.968 11.542 -1.959 1.00 61.32 C ATOM 809 O PRO A 55 6.604 12.595 -1.884 1.00 73.55 O ATOM 810 CB PRO A 55 6.966 10.047 -3.710 1.00 12.32 C ATOM 811 CG PRO A 55 7.750 10.957 -4.590 1.00 4.22 C ATOM 812 CD PRO A 55 6.741 11.802 -5.317 1.00 52.32 C ATOM 0 HA PRO A 55 4.836 10.262 -3.166 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.546 9.743 -2.838 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.681 9.136 -4.236 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.429 11.577 -4.004 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.362 10.390 -5.292 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.122 12.805 -5.511 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.475 11.370 -6.282 1.00 52.32 H new ATOM 820 N LYS A 56 5.449 10.936 -0.896 1.00 71.02 N ATOM 821 CA LYS A 56 5.601 11.481 0.447 1.00 11.21 C ATOM 822 C LYS A 56 7.076 11.615 0.817 1.00 14.11 C ATOM 823 O LYS A 56 7.457 12.508 1.573 1.00 22.21 O ATOM 824 CB LYS A 56 4.888 10.588 1.466 1.00 30.52 C ATOM 825 CG LYS A 56 3.429 10.329 1.130 1.00 75.11 C ATOM 826 CD LYS A 56 2.839 9.242 2.014 1.00 40.13 C ATOM 827 CE LYS A 56 1.319 9.257 1.975 1.00 75.31 C ATOM 828 NZ LYS A 56 0.799 9.155 0.583 1.00 44.22 N1+ ATOM 0 H LYS A 56 4.919 10.066 -0.940 1.00 71.02 H new ATOM 0 HA LYS A 56 5.149 12.473 0.463 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.412 9.635 1.531 1.00 30.52 H new ATOM 0 HB3 LYS A 56 4.949 11.053 2.450 1.00 30.52 H new ATOM 0 HG2 LYS A 56 2.857 11.249 1.252 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.342 10.036 0.084 1.00 75.11 H new ATOM 0 HD2 LYS A 56 3.203 8.268 1.687 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.179 9.381 3.040 1.00 40.13 H new ATOM 0 HE2 LYS A 56 0.932 8.429 2.569 1.00 75.31 H new ATOM 0 HE3 LYS A 56 0.953 10.176 2.433 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 -0.226 8.981 0.607 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 0.988 10.043 0.076 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.272 8.369 0.093 1.00 44.22 H new ATOM 842 N SER A 57 7.899 10.721 0.278 1.00 2.13 N ATOM 843 CA SER A 57 9.330 10.738 0.553 1.00 33.33 C ATOM 844 C SER A 57 9.917 12.122 0.294 1.00 62.13 C ATOM 845 O SER A 57 10.819 12.567 1.004 1.00 23.33 O ATOM 846 CB SER A 57 10.049 9.698 -0.308 1.00 1.10 C ATOM 847 OG SER A 57 9.299 8.498 -0.392 1.00 53.21 O ATOM 0 H SER A 57 7.599 9.976 -0.351 1.00 2.13 H new ATOM 0 HA SER A 57 9.475 10.492 1.605 1.00 33.33 H new ATOM 0 HB2 SER A 57 10.212 10.099 -1.308 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.031 9.488 0.115 1.00 1.10 H new ATOM 0 HG SER A 57 9.779 7.850 -0.949 1.00 53.21 H new ATOM 853 N GLU A 58 9.398 12.796 -0.726 1.00 1.11 N ATOM 854 CA GLU A 58 9.871 14.130 -1.079 1.00 12.11 C ATOM 855 C GLU A 58 9.295 15.180 -0.134 1.00 61.31 C ATOM 856 O GLU A 58 8.234 14.999 0.463 1.00 74.24 O ATOM 857 CB GLU A 58 9.490 14.464 -2.523 1.00 23.11 C ATOM 858 CG GLU A 58 10.175 13.582 -3.554 1.00 44.10 C ATOM 859 CD GLU A 58 11.670 13.820 -3.625 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.171 14.670 -2.859 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.339 13.159 -4.446 1.00 73.13 O1- ATOM 0 H GLU A 58 8.650 12.441 -1.323 1.00 1.11 H new ATOM 0 HA GLU A 58 10.957 14.139 -0.985 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.410 14.369 -2.636 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.741 15.505 -2.724 1.00 23.11 H new ATOM 0 HG2 GLU A 58 9.989 12.536 -3.312 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.735 13.766 -4.534 1.00 44.10 H new ATOM 868 N PRO A 59 10.012 16.305 0.007 1.00 2.13 N ATOM 869 CA PRO A 59 9.592 17.406 0.879 1.00 51.42 C ATOM 870 C PRO A 59 8.367 18.137 0.341 1.00 2.41 C ATOM 871 O PRO A 59 8.024 18.010 -0.835 1.00 14.50 O ATOM 872 CB PRO A 59 10.809 18.335 0.887 1.00 51.43 C ATOM 873 CG PRO A 59 11.513 18.049 -0.395 1.00 64.20 C ATOM 874 CD PRO A 59 11.286 16.589 -0.674 1.00 62.41 C ATOM 0 HA PRO A 59 9.300 17.054 1.869 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.508 19.381 0.949 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.452 18.137 1.744 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.120 18.667 -1.203 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.577 18.270 -0.314 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.223 16.390 -1.744 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.097 15.974 -0.282 1.00 62.41 H new ATOM 882 N ILE A 60 7.712 18.903 1.207 1.00 53.33 N ATOM 883 CA ILE A 60 6.527 19.655 0.816 1.00 20.21 C ATOM 884 C ILE A 60 6.402 20.943 1.624 1.00 2.51 C ATOM 885 O ILE A 60 6.851 21.017 2.768 1.00 30.11 O ATOM 886 CB ILE A 60 5.244 18.822 1.000 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.188 18.239 2.414 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.181 17.712 -0.039 1.00 52.22 C ATOM 889 CD1 ILE A 60 3.919 17.466 2.699 1.00 71.21 C ATOM 0 H ILE A 60 7.982 19.019 2.184 1.00 53.33 H new ATOM 0 HA ILE A 60 6.644 19.900 -0.240 1.00 20.21 H new ATOM 0 HB ILE A 60 4.381 19.473 0.861 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.045 17.582 2.562 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.280 19.050 3.137 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.269 17.132 0.103 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.181 18.148 -1.038 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.047 17.060 0.072 1.00 52.22 H new ATOM 0 HD11 ILE A 60 3.948 17.082 3.719 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.058 18.125 2.584 1.00 71.21 H new ATOM 0 HD13 ILE A 60 3.835 16.634 2.000 1.00 71.21 H new ATOM 901 N LYS A 61 5.788 21.955 1.022 1.00 32.50 N ATOM 902 CA LYS A 61 5.600 23.240 1.685 1.00 54.02 C ATOM 903 C LYS A 61 4.953 23.058 3.054 1.00 22.45 C ATOM 904 O LYS A 61 3.941 22.370 3.187 1.00 4.10 O ATOM 905 CB LYS A 61 4.736 24.162 0.820 1.00 71.21 C ATOM 906 CG LYS A 61 5.439 25.443 0.407 1.00 71.34 C ATOM 907 CD LYS A 61 5.931 26.223 1.614 1.00 5.13 C ATOM 908 CE LYS A 61 5.712 27.718 1.439 1.00 15.45 C ATOM 909 NZ LYS A 61 4.762 28.262 2.448 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.412 21.910 0.075 1.00 32.50 H new ATOM 0 HA LYS A 61 6.581 23.695 1.824 1.00 54.02 H new ATOM 0 HB2 LYS A 61 4.427 23.622 -0.075 1.00 71.21 H new ATOM 0 HB3 LYS A 61 3.829 24.416 1.368 1.00 71.21 H new ATOM 0 HG2 LYS A 61 6.282 25.204 -0.241 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.756 26.063 -0.174 1.00 71.34 H new ATOM 0 HD2 LYS A 61 5.409 25.880 2.507 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.992 26.025 1.769 1.00 5.13 H new ATOM 0 HE2 LYS A 61 6.667 28.237 1.523 1.00 15.45 H new ATOM 0 HE3 LYS A 61 5.329 27.914 0.437 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 4.640 29.283 2.295 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 3.843 27.785 2.352 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 5.139 28.098 3.403 1.00 73.54 H new