USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=12 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 26 ASN : amide:sc= -0.892 X(o=-0.82,f=-1.1) USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.0735 USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 32 HIS : no HE2:sc= -2.91! C(o=-2.9!,f=-5.3!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.62 K(o=-2.6,f=-5.1!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 14 ASN : amide:sc= -0.667 K(o=-0.67,f=0) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0606 X(o=-0.061,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 31 LYS NZ :NH3+ 164:sc= -0.022 (180deg=-0.227) USER MOD Single : A 53 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.323) USER MOD Single : A 56 LYS NZ :NH3+ -134:sc= -0.386 (180deg=-2.21!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.158) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 1.017 8.375 -3.512 1.00 5.35 N ATOM 39 CA VAL A 4 1.450 9.690 -3.966 1.00 45.52 C ATOM 40 C VAL A 4 0.303 10.693 -3.921 1.00 52.14 C ATOM 41 O VAL A 4 -0.867 10.312 -3.878 1.00 72.32 O ATOM 42 CB VAL A 4 2.010 9.632 -5.400 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.388 8.986 -5.409 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.055 8.882 -6.314 1.00 74.25 C ATOM 0 HA VAL A 4 2.239 10.015 -3.288 1.00 45.52 H new ATOM 0 HB VAL A 4 2.110 10.651 -5.774 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.768 8.954 -6.430 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.067 9.569 -4.787 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.317 7.972 -5.016 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.466 8.851 -7.323 1.00 74.25 H new ATOM 0 HG22 VAL A 4 0.921 7.865 -5.945 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.092 9.392 -6.331 1.00 74.25 H new ATOM 54 N ARG A 5 0.645 11.977 -3.933 1.00 24.13 N ATOM 55 CA ARG A 5 -0.356 13.035 -3.893 1.00 15.21 C ATOM 56 C ARG A 5 0.204 14.337 -4.459 1.00 32.42 C ATOM 57 O ARG A 5 1.345 14.706 -4.180 1.00 12.31 O ATOM 58 CB ARG A 5 -0.838 13.257 -2.458 1.00 13.41 C ATOM 59 CG ARG A 5 0.106 14.107 -1.623 1.00 5.20 C ATOM 60 CD ARG A 5 1.450 13.422 -1.431 1.00 11.11 C ATOM 61 NE ARG A 5 2.104 13.837 -0.193 1.00 23.40 N ATOM 62 CZ ARG A 5 1.705 13.450 1.014 1.00 63.22 C ATOM 63 NH1 ARG A 5 0.661 12.643 1.143 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.352 13.869 2.094 1.00 4.23 N ATOM 0 H ARG A 5 1.609 12.310 -3.970 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.200 12.724 -4.509 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.818 13.734 -2.483 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.967 12.289 -1.973 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.254 15.072 -2.108 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.345 14.305 -0.651 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.308 12.341 -1.421 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.098 13.651 -2.277 1.00 11.11 H new ATOM 0 HE ARG A 5 2.911 14.458 -0.258 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.162 12.318 0.315 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.357 12.347 2.070 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.156 14.489 1.998 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.045 13.571 3.020 1.00 4.23 H new ATOM 78 N ASP A 6 -0.605 15.025 -5.257 1.00 51.41 N ATOM 79 CA ASP A 6 -0.190 16.286 -5.863 1.00 61.20 C ATOM 80 C ASP A 6 -0.092 17.388 -4.812 1.00 34.20 C ATOM 81 O ASP A 6 -1.105 17.846 -4.283 1.00 22.31 O ATOM 82 CB ASP A 6 -1.173 16.696 -6.961 1.00 32.32 C ATOM 83 CG ASP A 6 -2.592 16.834 -6.446 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.012 17.975 -6.162 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.282 15.800 -6.325 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.551 14.732 -5.500 1.00 51.41 H new ATOM 0 HA ASP A 6 0.796 16.142 -6.304 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -0.854 17.643 -7.395 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.150 15.955 -7.760 1.00 32.32 H new ATOM 90 N ALA A 7 1.132 17.807 -4.514 1.00 44.54 N ATOM 91 CA ALA A 7 1.362 18.856 -3.529 1.00 31.34 C ATOM 92 C ALA A 7 2.481 19.792 -3.973 1.00 23.34 C ATOM 93 O ALA A 7 3.340 19.414 -4.770 1.00 10.40 O ATOM 94 CB ALA A 7 1.690 18.244 -2.174 1.00 73.55 C ATOM 0 H ALA A 7 1.981 17.436 -4.941 1.00 44.54 H new ATOM 0 HA ALA A 7 0.448 19.443 -3.440 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.860 19.039 -1.447 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.857 17.622 -1.844 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.588 17.632 -2.259 1.00 73.55 H new ATOM 100 N TYR A 8 2.465 21.014 -3.452 1.00 72.00 N ATOM 101 CA TYR A 8 3.477 22.005 -3.798 1.00 3.53 C ATOM 102 C TYR A 8 4.827 21.639 -3.189 1.00 63.13 C ATOM 103 O TYR A 8 5.036 21.777 -1.984 1.00 53.40 O ATOM 104 CB TYR A 8 3.048 23.392 -3.316 1.00 74.04 C ATOM 105 CG TYR A 8 2.342 24.209 -4.376 1.00 22.03 C ATOM 106 CD1 TYR A 8 1.001 24.543 -4.245 1.00 12.54 C ATOM 107 CD2 TYR A 8 3.019 24.646 -5.509 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.352 25.289 -5.210 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.379 25.393 -6.479 1.00 31.13 C ATOM 110 CZ TYR A 8 1.046 25.712 -6.325 1.00 21.21 C ATOM 111 OH TYR A 8 0.404 26.455 -7.288 1.00 41.15 O ATOM 0 H TYR A 8 1.763 21.342 -2.789 1.00 72.00 H new ATOM 0 HA TYR A 8 3.579 22.020 -4.883 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.388 23.281 -2.455 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.928 23.937 -2.975 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.455 24.214 -3.373 1.00 12.54 H new ATOM 0 HD2 TYR A 8 4.063 24.397 -5.633 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.692 25.539 -5.092 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.919 25.725 -7.353 1.00 31.13 H new ATOM 0 HH TYR A 8 1.034 26.673 -8.006 1.00 41.15 H new ATOM 121 N ILE A 9 5.742 21.173 -4.034 1.00 23.20 N ATOM 122 CA ILE A 9 7.074 20.789 -3.581 1.00 33.42 C ATOM 123 C ILE A 9 7.833 21.989 -3.027 1.00 11.44 C ATOM 124 O ILE A 9 7.735 23.097 -3.555 1.00 25.41 O ATOM 125 CB ILE A 9 7.895 20.158 -4.721 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.135 19.459 -4.158 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.291 21.217 -5.737 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.995 18.808 -5.219 1.00 31.21 C ATOM 0 H ILE A 9 5.585 21.052 -5.035 1.00 23.20 H new ATOM 0 HA ILE A 9 6.939 20.051 -2.790 1.00 33.42 H new ATOM 0 HB ILE A 9 7.279 19.413 -5.225 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.735 20.186 -3.611 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.821 18.701 -3.441 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.871 20.756 -6.536 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.394 21.673 -6.156 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.893 21.983 -5.248 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.855 18.332 -4.748 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.411 18.057 -5.751 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.339 19.565 -5.923 1.00 31.21 H new ATOM 140 N ALA A 10 8.591 21.761 -1.960 1.00 23.32 N ATOM 141 CA ALA A 10 9.372 22.823 -1.336 1.00 32.12 C ATOM 142 C ALA A 10 10.733 22.308 -0.879 1.00 53.24 C ATOM 143 O ALA A 10 10.837 21.218 -0.318 1.00 73.00 O ATOM 144 CB ALA A 10 8.609 23.417 -0.161 1.00 34.32 C ATOM 0 H ALA A 10 8.681 20.851 -1.509 1.00 23.32 H new ATOM 0 HA ALA A 10 9.539 23.603 -2.079 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.203 24.208 0.296 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.663 23.830 -0.513 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.413 22.639 0.577 1.00 34.32 H new ATOM 150 N GLN A 11 11.771 23.099 -1.124 1.00 45.11 N ATOM 151 CA GLN A 11 13.126 22.722 -0.739 1.00 42.22 C ATOM 152 C GLN A 11 13.176 22.293 0.724 1.00 4.13 C ATOM 153 O GLN A 11 12.315 22.645 1.530 1.00 10.31 O ATOM 154 CB GLN A 11 14.089 23.887 -0.974 1.00 62.51 C ATOM 155 CG GLN A 11 13.540 25.231 -0.527 1.00 14.52 C ATOM 156 CD GLN A 11 14.571 26.340 -0.605 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.212 26.678 0.391 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.737 26.910 -1.792 1.00 51.20 N ATOM 0 H GLN A 11 11.701 24.005 -1.587 1.00 45.11 H new ATOM 0 HA GLN A 11 13.431 21.878 -1.358 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.020 23.690 -0.443 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.332 23.938 -2.035 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.683 25.493 -1.147 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.178 25.148 0.498 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.184 26.597 -2.590 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.418 27.661 -1.907 1.00 51.20 H new ATOM 167 N PRO A 12 14.209 21.513 1.077 1.00 25.12 N ATOM 168 CA PRO A 12 14.397 21.019 2.444 1.00 33.44 C ATOM 169 C PRO A 12 14.778 22.130 3.416 1.00 51.53 C ATOM 170 O PRO A 12 14.818 21.923 4.628 1.00 15.13 O ATOM 171 CB PRO A 12 15.543 20.014 2.305 1.00 64.03 C ATOM 172 CG PRO A 12 16.297 20.465 1.101 1.00 75.42 C ATOM 173 CD PRO A 12 15.273 21.054 0.169 1.00 64.31 C ATOM 0 HA PRO A 12 13.482 20.589 2.850 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.177 20.011 3.192 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.167 18.999 2.179 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.053 21.204 1.368 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.818 19.631 0.632 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.687 21.877 -0.414 1.00 64.31 H new ATOM 0 HD3 PRO A 12 14.904 20.314 -0.541 1.00 64.31 H new ATOM 181 N HIS A 13 15.057 23.313 2.875 1.00 20.30 N ATOM 182 CA HIS A 13 15.435 24.458 3.694 1.00 41.11 C ATOM 183 C HIS A 13 14.221 25.330 4.001 1.00 63.24 C ATOM 184 O HIS A 13 14.334 26.549 4.120 1.00 43.00 O ATOM 185 CB HIS A 13 16.508 25.288 2.987 1.00 74.54 C ATOM 186 CG HIS A 13 17.892 24.742 3.152 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.166 23.392 3.224 1.00 54.22 N ATOM 188 CD2 HIS A 13 19.085 25.371 3.259 1.00 11.51 C ATOM 189 CE1 HIS A 13 19.467 23.215 3.368 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.048 24.402 3.392 1.00 72.22 N ATOM 0 H HIS A 13 15.028 23.502 1.873 1.00 20.30 H new ATOM 0 HA HIS A 13 15.839 24.083 4.634 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.272 25.342 1.924 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.480 26.307 3.372 1.00 74.54 H new ATOM 0 HD2 HIS A 13 19.249 26.438 3.243 1.00 11.51 H new ATOM 0 HE1 HIS A 13 19.970 22.263 3.452 1.00 12.20 H new ATOM 0 HE2 HIS A 13 21.049 24.570 3.493 1.00 72.22 H new ATOM 198 N ASN A 14 13.059 24.696 4.127 1.00 44.24 N ATOM 199 CA ASN A 14 11.824 25.414 4.417 1.00 10.33 C ATOM 200 C ASN A 14 11.643 26.593 3.465 1.00 72.31 C ATOM 201 O ASN A 14 11.817 27.750 3.851 1.00 70.12 O ATOM 202 CB ASN A 14 11.826 25.910 5.865 1.00 64.32 C ATOM 203 CG ASN A 14 10.448 25.863 6.495 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.288 25.422 7.633 1.00 31.52 O ATOM 205 ND2 ASN A 14 9.444 26.318 5.755 1.00 73.01 N ATOM 0 H ASN A 14 12.948 23.686 4.033 1.00 44.24 H new ATOM 0 HA ASN A 14 10.991 24.725 4.276 1.00 10.33 H new ATOM 0 HB2 ASN A 14 12.512 25.301 6.454 1.00 64.32 H new ATOM 0 HB3 ASN A 14 12.201 26.933 5.895 1.00 64.32 H new ATOM 0 HD21 ASN A 14 8.494 26.311 6.125 1.00 73.01 H new ATOM 0 HD22 ASN A 14 9.623 26.675 4.816 1.00 73.01 H new ATOM 212 N CYS A 15 11.291 26.292 2.220 1.00 23.22 N ATOM 213 CA CYS A 15 11.086 27.324 1.212 1.00 52.52 C ATOM 214 C CYS A 15 10.505 26.728 -0.067 1.00 64.23 C ATOM 215 O CYS A 15 10.588 25.520 -0.296 1.00 41.43 O ATOM 216 CB CYS A 15 12.405 28.034 0.902 1.00 4.23 C ATOM 217 SG CYS A 15 12.369 29.832 1.197 1.00 14.13 S ATOM 0 H CYS A 15 11.142 25.340 1.885 1.00 23.22 H new ATOM 0 HA CYS A 15 10.376 28.048 1.610 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.195 27.593 1.510 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.667 27.853 -0.141 1.00 4.23 H new ATOM 0 HG CYS A 15 13.529 30.342 0.909 1.00 14.13 H new ATOM 222 N VAL A 16 9.917 27.582 -0.899 1.00 5.22 N ATOM 223 CA VAL A 16 9.325 27.141 -2.155 1.00 34.21 C ATOM 224 C VAL A 16 10.377 27.035 -3.253 1.00 23.20 C ATOM 225 O VAL A 16 11.108 27.988 -3.521 1.00 3.23 O ATOM 226 CB VAL A 16 8.211 28.100 -2.618 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.020 28.032 -1.674 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.742 29.523 -2.718 1.00 65.42 C ATOM 0 H VAL A 16 9.838 28.584 -0.725 1.00 5.22 H new ATOM 0 HA VAL A 16 8.895 26.156 -1.972 1.00 34.21 H new ATOM 0 HB VAL A 16 7.877 27.790 -3.608 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.244 28.716 -2.017 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.626 27.016 -1.657 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.335 28.316 -0.670 1.00 44.15 H new ATOM 0 HG21 VAL A 16 7.943 30.187 -3.046 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.104 29.846 -1.742 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.560 29.556 -3.438 1.00 65.42 H new ATOM 238 N TYR A 17 10.448 25.868 -3.885 1.00 10.42 N ATOM 239 CA TYR A 17 11.414 25.636 -4.953 1.00 71.41 C ATOM 240 C TYR A 17 11.305 26.711 -6.030 1.00 4.35 C ATOM 241 O TYR A 17 10.399 26.683 -6.863 1.00 21.23 O ATOM 242 CB TYR A 17 11.196 24.254 -5.573 1.00 51.22 C ATOM 243 CG TYR A 17 12.062 23.175 -4.965 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.430 23.136 -5.206 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.513 22.195 -4.148 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.224 22.150 -4.654 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.300 21.206 -3.590 1.00 33.02 C ATOM 248 CZ TYR A 17 13.655 21.188 -3.845 1.00 74.11 C ATOM 249 OH TYR A 17 14.444 20.205 -3.292 1.00 13.03 O ATOM 0 H TYR A 17 9.849 25.069 -3.677 1.00 10.42 H new ATOM 0 HA TYR A 17 12.414 25.681 -4.521 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.149 23.975 -5.459 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.396 24.309 -6.643 1.00 51.22 H new ATOM 0 HD1 TYR A 17 13.880 23.889 -5.836 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.452 22.206 -3.945 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.285 22.132 -4.855 1.00 22.34 H new ATOM 0 HE2 TYR A 17 11.856 20.451 -2.958 1.00 33.02 H new ATOM 0 HH TYR A 17 13.889 19.608 -2.748 1.00 13.03 H new ATOM 259 N HIS A 18 12.236 27.660 -6.005 1.00 2.15 N ATOM 260 CA HIS A 18 12.247 28.746 -6.978 1.00 25.13 C ATOM 261 C HIS A 18 12.655 28.236 -8.357 1.00 34.34 C ATOM 262 O HIS A 18 13.814 27.888 -8.584 1.00 5.11 O ATOM 263 CB HIS A 18 13.201 29.853 -6.528 1.00 63.44 C ATOM 264 CG HIS A 18 12.843 31.206 -7.061 1.00 32.20 C ATOM 265 ND1 HIS A 18 13.753 32.035 -7.683 1.00 31.11 N ATOM 266 CD2 HIS A 18 11.666 31.873 -7.065 1.00 35.42 C ATOM 267 CE1 HIS A 18 13.151 33.154 -8.044 1.00 22.43 C ATOM 268 NE2 HIS A 18 11.883 33.081 -7.680 1.00 54.14 N ATOM 0 H HIS A 18 12.992 27.698 -5.322 1.00 2.15 H new ATOM 0 HA HIS A 18 11.237 29.152 -7.044 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.211 29.892 -5.439 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.212 29.602 -6.848 1.00 63.44 H new ATOM 0 HD2 HIS A 18 10.729 31.520 -6.659 1.00 35.42 H new ATOM 0 HE1 HIS A 18 13.616 33.987 -8.550 1.00 22.43 H new ATOM 0 HE2 HIS A 18 11.180 33.804 -7.831 1.00 54.14 H new ATOM 276 N CYS A 19 11.694 28.191 -9.274 1.00 2.52 N ATOM 277 CA CYS A 19 11.952 27.722 -10.630 1.00 24.10 C ATOM 278 C CYS A 19 11.966 28.887 -11.615 1.00 23.20 C ATOM 279 O CYS A 19 11.128 29.786 -11.542 1.00 71.55 O ATOM 280 CB CYS A 19 10.894 26.699 -11.048 1.00 20.25 C ATOM 281 SG CYS A 19 9.204 27.372 -11.136 1.00 31.33 S ATOM 0 H CYS A 19 10.729 28.474 -9.102 1.00 2.52 H new ATOM 0 HA CYS A 19 12.933 27.247 -10.643 1.00 24.10 H new ATOM 0 HB2 CYS A 19 11.163 26.292 -12.023 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.907 25.869 -10.341 1.00 20.25 H new ATOM 286 N PHE A 20 12.924 28.864 -12.536 1.00 1.22 N ATOM 287 CA PHE A 20 13.048 29.918 -13.536 1.00 62.03 C ATOM 288 C PHE A 20 11.842 29.925 -14.472 1.00 32.04 C ATOM 289 O PHE A 20 11.290 30.980 -14.781 1.00 51.42 O ATOM 290 CB PHE A 20 14.333 29.734 -14.345 1.00 3.44 C ATOM 291 CG PHE A 20 15.534 30.384 -13.718 1.00 32.03 C ATOM 292 CD1 PHE A 20 16.392 31.164 -14.476 1.00 33.41 C ATOM 293 CD2 PHE A 20 15.804 30.215 -12.369 1.00 62.53 C ATOM 294 CE1 PHE A 20 17.497 31.762 -13.901 1.00 64.35 C ATOM 295 CE2 PHE A 20 16.908 30.811 -11.789 1.00 62.42 C ATOM 296 CZ PHE A 20 17.755 31.586 -12.556 1.00 23.52 C ATOM 0 H PHE A 20 13.625 28.127 -12.610 1.00 1.22 H new ATOM 0 HA PHE A 20 13.088 30.875 -13.015 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.528 28.668 -14.465 1.00 3.44 H new ATOM 0 HB3 PHE A 20 14.187 30.146 -15.343 1.00 3.44 H new ATOM 0 HD1 PHE A 20 16.195 31.306 -15.528 1.00 33.41 H new ATOM 0 HD2 PHE A 20 15.144 29.611 -11.764 1.00 62.53 H new ATOM 0 HE1 PHE A 20 18.159 32.367 -14.503 1.00 64.35 H new ATOM 0 HE2 PHE A 20 17.108 30.671 -10.737 1.00 62.42 H new ATOM 0 HZ PHE A 20 18.618 32.054 -12.105 1.00 23.52 H new ATOM 306 N ARG A 21 11.441 28.740 -14.918 1.00 72.23 N ATOM 307 CA ARG A 21 10.302 28.609 -15.819 1.00 64.43 C ATOM 308 C ARG A 21 9.644 27.240 -15.668 1.00 41.34 C ATOM 309 O ARG A 21 10.176 26.355 -14.998 1.00 12.13 O ATOM 310 CB ARG A 21 10.746 28.815 -17.270 1.00 13.25 C ATOM 311 CG ARG A 21 11.981 28.015 -17.648 1.00 71.02 C ATOM 312 CD ARG A 21 12.242 28.070 -19.146 1.00 12.14 C ATOM 313 NE ARG A 21 13.317 27.165 -19.547 1.00 75.33 N ATOM 314 CZ ARG A 21 13.989 27.283 -20.686 1.00 53.01 C ATOM 315 NH1 ARG A 21 13.701 28.263 -21.531 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 14.954 26.421 -20.981 1.00 72.12 N ATOM 0 H ARG A 21 11.887 27.857 -14.671 1.00 72.23 H new ATOM 0 HA ARG A 21 9.573 29.375 -15.556 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.927 28.539 -17.934 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.945 29.874 -17.433 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.847 28.404 -17.112 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.854 26.978 -17.337 1.00 71.02 H new ATOM 0 HD2 ARG A 21 11.330 27.810 -19.683 1.00 12.14 H new ATOM 0 HD3 ARG A 21 12.501 29.090 -19.432 1.00 12.14 H new ATOM 0 HE ARG A 21 13.565 26.401 -18.918 1.00 75.33 H new ATOM 0 HH11 ARG A 21 12.962 28.929 -21.307 1.00 53.34 H new ATOM 0 HH12 ARG A 21 14.219 28.351 -22.405 1.00 53.34 H new ATOM 0 HH21 ARG A 21 15.180 25.667 -20.332 1.00 72.12 H new ATOM 0 HH22 ARG A 21 15.470 26.513 -21.856 1.00 72.12 H new ATOM 330 N ASP A 22 8.485 27.075 -16.295 1.00 32.34 N ATOM 331 CA ASP A 22 7.754 25.814 -16.231 1.00 53.30 C ATOM 332 C ASP A 22 8.656 24.643 -16.606 1.00 14.34 C ATOM 333 O ASP A 22 8.690 23.626 -15.913 1.00 45.40 O ATOM 334 CB ASP A 22 6.539 25.857 -17.160 1.00 24.22 C ATOM 335 CG ASP A 22 6.922 26.136 -18.600 1.00 74.52 C ATOM 336 OD1 ASP A 22 6.983 25.173 -19.394 1.00 72.24 O ATOM 337 OD2 ASP A 22 7.158 27.315 -18.933 1.00 53.43 O1- ATOM 0 H ASP A 22 8.031 27.798 -16.853 1.00 32.34 H new ATOM 0 HA ASP A 22 7.413 25.672 -15.206 1.00 53.30 H new ATOM 0 HB2 ASP A 22 6.010 24.906 -17.106 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.848 26.626 -16.815 1.00 24.22 H new ATOM 342 N SER A 23 9.383 24.793 -17.709 1.00 23.20 N ATOM 343 CA SER A 23 10.282 23.746 -18.179 1.00 72.40 C ATOM 344 C SER A 23 11.209 23.281 -17.059 1.00 44.53 C ATOM 345 O SER A 23 11.619 22.121 -17.018 1.00 32.24 O ATOM 346 CB SER A 23 11.108 24.247 -19.365 1.00 11.41 C ATOM 347 OG SER A 23 12.222 23.406 -19.604 1.00 23.33 O ATOM 0 H SER A 23 9.367 25.629 -18.293 1.00 23.20 H new ATOM 0 HA SER A 23 9.676 22.899 -18.500 1.00 72.40 H new ATOM 0 HB2 SER A 23 10.482 24.288 -20.256 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.451 25.263 -19.169 1.00 11.41 H new ATOM 0 HG SER A 23 12.732 23.748 -20.368 1.00 23.33 H new ATOM 353 N TYR A 24 11.536 24.196 -16.154 1.00 12.22 N ATOM 354 CA TYR A 24 12.416 23.884 -15.035 1.00 20.13 C ATOM 355 C TYR A 24 11.744 22.914 -14.067 1.00 30.23 C ATOM 356 O TYR A 24 12.253 21.823 -13.809 1.00 61.42 O ATOM 357 CB TYR A 24 12.814 25.164 -14.298 1.00 13.24 C ATOM 358 CG TYR A 24 13.989 24.986 -13.364 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.795 24.752 -12.008 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.293 25.051 -13.837 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.866 24.589 -11.151 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.371 24.887 -12.988 1.00 2.14 C ATOM 363 CZ TYR A 24 16.153 24.657 -11.646 1.00 35.33 C ATOM 364 OH TYR A 24 17.222 24.495 -10.796 1.00 25.32 O ATOM 0 H TYR A 24 11.205 25.160 -16.174 1.00 12.22 H new ATOM 0 HA TYR A 24 13.313 23.409 -15.433 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.057 25.934 -15.030 1.00 13.24 H new ATOM 0 HB3 TYR A 24 11.959 25.525 -13.727 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.790 24.697 -11.617 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.468 25.233 -14.887 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.698 24.409 -10.099 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.379 24.939 -13.373 1.00 2.14 H new ATOM 0 HH TYR A 24 18.057 24.570 -11.303 1.00 25.32 H new ATOM 374 N CYS A 25 10.596 23.320 -13.535 1.00 2.20 N ATOM 375 CA CYS A 25 9.852 22.489 -12.596 1.00 1.24 C ATOM 376 C CYS A 25 9.395 21.193 -13.259 1.00 44.44 C ATOM 377 O CYS A 25 9.333 20.145 -12.620 1.00 64.14 O ATOM 378 CB CYS A 25 8.642 23.253 -12.056 1.00 55.10 C ATOM 379 SG CYS A 25 7.509 22.238 -11.053 1.00 3.34 S ATOM 0 H CYS A 25 10.161 24.220 -13.738 1.00 2.20 H new ATOM 0 HA CYS A 25 10.515 22.238 -11.768 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.994 24.090 -11.453 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.088 23.675 -12.895 1.00 55.10 H new ATOM 384 N ASN A 26 9.076 21.276 -14.547 1.00 22.11 N ATOM 385 CA ASN A 26 8.625 20.110 -15.298 1.00 51.12 C ATOM 386 C ASN A 26 9.642 18.977 -15.207 1.00 34.54 C ATOM 387 O ASN A 26 9.316 17.872 -14.772 1.00 70.34 O ATOM 388 CB ASN A 26 8.390 20.482 -16.764 1.00 71.33 C ATOM 389 CG ASN A 26 7.796 19.337 -17.563 1.00 10.33 C ATOM 390 OD1 ASN A 26 6.599 19.323 -17.852 1.00 1.52 O ATOM 391 ND2 ASN A 26 8.632 18.371 -17.923 1.00 31.15 N ATOM 0 H ASN A 26 9.121 22.137 -15.091 1.00 22.11 H new ATOM 0 HA ASN A 26 7.687 19.768 -14.861 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.722 21.342 -16.815 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.335 20.785 -17.215 1.00 71.33 H new ATOM 0 HD21 ASN A 26 8.290 17.575 -18.462 1.00 31.15 H new ATOM 0 HD22 ASN A 26 9.616 18.425 -17.661 1.00 31.15 H new ATOM 398 N ASP A 27 10.873 19.259 -15.617 1.00 73.45 N ATOM 399 CA ASP A 27 11.938 18.264 -15.580 1.00 23.42 C ATOM 400 C ASP A 27 12.426 18.043 -14.151 1.00 71.33 C ATOM 401 O ASP A 27 12.751 16.920 -13.761 1.00 41.22 O ATOM 402 CB ASP A 27 13.104 18.700 -16.468 1.00 52.13 C ATOM 403 CG ASP A 27 13.776 17.529 -17.158 1.00 4.11 C ATOM 404 OD1 ASP A 27 13.067 16.745 -17.823 1.00 74.13 O ATOM 405 OD2 ASP A 27 15.012 17.395 -17.032 1.00 31.31 O1- ATOM 0 H ASP A 27 11.158 20.169 -15.979 1.00 73.45 H new ATOM 0 HA ASP A 27 11.536 17.324 -15.957 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.742 19.402 -17.219 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.838 19.232 -15.863 1.00 52.13 H new ATOM 410 N LEU A 28 12.474 19.120 -13.376 1.00 23.52 N ATOM 411 CA LEU A 28 12.924 19.045 -11.990 1.00 55.10 C ATOM 412 C LEU A 28 12.085 18.045 -11.200 1.00 23.14 C ATOM 413 O LEU A 28 12.587 17.375 -10.296 1.00 42.44 O ATOM 414 CB LEU A 28 12.847 20.424 -11.333 1.00 32.10 C ATOM 415 CG LEU A 28 12.811 20.438 -9.804 1.00 52.54 C ATOM 416 CD1 LEU A 28 14.050 19.765 -9.234 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.691 21.865 -9.287 1.00 72.21 C ATOM 0 H LEU A 28 12.207 20.055 -13.683 1.00 23.52 H new ATOM 0 HA LEU A 28 13.960 18.706 -11.987 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.706 21.009 -11.662 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.955 20.931 -11.702 1.00 32.10 H new ATOM 0 HG LEU A 28 11.936 19.878 -9.475 1.00 52.54 H new ATOM 0 HD11 LEU A 28 14.006 19.785 -8.145 1.00 54.24 H new ATOM 0 HD12 LEU A 28 14.093 18.731 -9.577 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.940 20.296 -9.571 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.667 21.856 -8.197 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.547 22.448 -9.626 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.773 22.314 -9.667 1.00 72.21 H new ATOM 429 N CYS A 29 10.806 17.948 -11.546 1.00 51.22 N ATOM 430 CA CYS A 29 9.898 17.030 -10.871 1.00 63.43 C ATOM 431 C CYS A 29 10.215 15.583 -11.239 1.00 20.21 C ATOM 432 O CYS A 29 10.138 14.687 -10.398 1.00 33.23 O ATOM 433 CB CYS A 29 8.448 17.353 -11.235 1.00 20.01 C ATOM 434 SG CYS A 29 7.734 18.734 -10.286 1.00 33.41 S ATOM 0 H CYS A 29 10.375 18.495 -12.291 1.00 51.22 H new ATOM 0 HA CYS A 29 10.032 17.152 -9.796 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.396 17.591 -12.297 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.838 16.464 -11.077 1.00 20.01 H new ATOM 439 N ILE A 30 10.573 15.363 -12.500 1.00 12.34 N ATOM 440 CA ILE A 30 10.902 14.026 -12.977 1.00 45.22 C ATOM 441 C ILE A 30 12.061 13.430 -12.186 1.00 64.52 C ATOM 442 O ILE A 30 12.076 12.235 -11.889 1.00 13.44 O ATOM 443 CB ILE A 30 11.270 14.039 -14.473 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.152 14.688 -15.291 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.538 12.623 -14.964 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.472 14.809 -16.764 1.00 15.13 C ATOM 0 H ILE A 30 10.642 16.093 -13.209 1.00 12.34 H new ATOM 0 HA ILE A 30 10.013 13.411 -12.834 1.00 45.22 H new ATOM 0 HB ILE A 30 12.178 14.627 -14.603 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.240 14.103 -15.173 1.00 10.24 H new ATOM 0 HG13 ILE A 30 9.948 15.681 -14.889 1.00 10.24 H new ATOM 0 HG21 ILE A 30 11.797 12.648 -16.023 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.364 12.192 -14.398 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.645 12.014 -14.823 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.635 15.278 -17.281 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.366 15.419 -16.893 1.00 15.13 H new ATOM 0 HD13 ILE A 30 10.646 13.817 -17.181 1.00 15.13 H new ATOM 458 N LYS A 31 13.032 14.271 -11.845 1.00 23.12 N ATOM 459 CA LYS A 31 14.196 13.829 -11.084 1.00 75.12 C ATOM 460 C LYS A 31 13.786 13.346 -9.696 1.00 3.30 C ATOM 461 O LYS A 31 14.291 12.336 -9.205 1.00 63.15 O ATOM 462 CB LYS A 31 15.212 14.967 -10.960 1.00 61.44 C ATOM 463 CG LYS A 31 16.625 14.490 -10.669 1.00 15.25 C ATOM 464 CD LYS A 31 17.485 14.497 -11.921 1.00 20.24 C ATOM 465 CE LYS A 31 18.818 13.805 -11.684 1.00 64.52 C ATOM 466 NZ LYS A 31 18.653 12.341 -11.469 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.036 15.263 -12.083 1.00 23.12 H new ATOM 0 HA LYS A 31 14.655 12.997 -11.619 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.215 15.543 -11.885 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.894 15.642 -10.165 1.00 61.44 H new ATOM 0 HG2 LYS A 31 17.078 15.131 -9.912 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.592 13.482 -10.255 1.00 15.25 H new ATOM 0 HD2 LYS A 31 16.954 13.998 -12.732 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.659 15.525 -12.239 1.00 20.24 H new ATOM 0 HE2 LYS A 31 19.472 13.975 -12.539 1.00 64.52 H new ATOM 0 HE3 LYS A 31 19.307 14.247 -10.816 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 19.572 11.868 -11.581 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 18.290 12.170 -10.510 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 17.981 11.961 -12.166 1.00 24.12 H new ATOM 480 N HIS A 32 12.867 14.072 -9.068 1.00 44.41 N ATOM 481 CA HIS A 32 12.389 13.717 -7.738 1.00 31.42 C ATOM 482 C HIS A 32 11.564 12.433 -7.782 1.00 3.24 C ATOM 483 O HIS A 32 11.526 11.675 -6.814 1.00 61.32 O ATOM 484 CB HIS A 32 11.551 14.854 -7.152 1.00 45.40 C ATOM 485 CG HIS A 32 12.366 16.035 -6.718 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.215 16.641 -5.488 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.344 16.719 -7.356 1.00 34.41 C ATOM 488 CE1 HIS A 32 13.064 17.649 -5.391 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.761 17.717 -6.511 1.00 13.13 N ATOM 0 H HIS A 32 12.438 14.911 -9.460 1.00 44.41 H new ATOM 0 HA HIS A 32 13.257 13.550 -7.100 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.823 15.178 -7.895 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.988 14.477 -6.298 1.00 45.40 H new ATOM 0 HD1 HIS A 32 11.552 16.356 -4.767 1.00 51.01 H new ATOM 0 HD2 HIS A 32 13.725 16.517 -8.346 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.170 18.306 -4.540 1.00 32.10 H new ATOM 497 N GLY A 33 10.905 12.198 -8.912 1.00 33.31 N ATOM 498 CA GLY A 33 10.089 11.007 -9.061 1.00 61.22 C ATOM 499 C GLY A 33 8.629 11.330 -9.305 1.00 53.41 C ATOM 500 O GLY A 33 7.743 10.582 -8.894 1.00 65.43 O ATOM 0 H GLY A 33 10.921 12.811 -9.727 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.469 10.411 -9.891 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.177 10.396 -8.163 1.00 61.22 H new ATOM 504 N ALA A 34 8.377 12.450 -9.976 1.00 30.25 N ATOM 505 CA ALA A 34 7.014 12.871 -10.274 1.00 10.41 C ATOM 506 C ALA A 34 6.719 12.761 -11.767 1.00 5.44 C ATOM 507 O ALA A 34 7.635 12.740 -12.588 1.00 62.42 O ATOM 508 CB ALA A 34 6.784 14.296 -9.793 1.00 71.43 C ATOM 0 H ALA A 34 9.099 13.081 -10.323 1.00 30.25 H new ATOM 0 HA ALA A 34 6.331 12.206 -9.745 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.762 14.597 -10.022 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.944 14.347 -8.716 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.481 14.967 -10.296 1.00 71.43 H new ATOM 514 N GLU A 35 5.437 12.690 -12.108 1.00 44.45 N ATOM 515 CA GLU A 35 5.024 12.581 -13.503 1.00 40.10 C ATOM 516 C GLU A 35 5.473 13.802 -14.301 1.00 65.31 C ATOM 517 O GLU A 35 6.052 13.673 -15.380 1.00 72.03 O ATOM 518 CB GLU A 35 3.504 12.427 -13.598 1.00 4.44 C ATOM 519 CG GLU A 35 3.064 11.137 -14.267 1.00 71.32 C ATOM 520 CD GLU A 35 3.637 10.977 -15.662 1.00 53.52 C ATOM 521 OE1 GLU A 35 3.289 11.791 -16.543 1.00 70.20 O ATOM 522 OE2 GLU A 35 4.435 10.040 -15.872 1.00 34.44 O1- ATOM 0 H GLU A 35 4.667 12.706 -11.439 1.00 44.45 H new ATOM 0 HA GLU A 35 5.499 11.696 -13.927 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.080 12.469 -12.595 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.096 13.272 -14.153 1.00 4.44 H new ATOM 0 HG2 GLU A 35 3.372 10.291 -13.653 1.00 71.32 H new ATOM 0 HG3 GLU A 35 1.976 11.113 -14.321 1.00 71.32 H new ATOM 529 N SER A 36 5.202 14.987 -13.763 1.00 34.42 N ATOM 530 CA SER A 36 5.574 16.230 -14.425 1.00 13.32 C ATOM 531 C SER A 36 5.597 17.389 -13.433 1.00 32.22 C ATOM 532 O SER A 36 5.469 17.190 -12.225 1.00 5.00 O ATOM 533 CB SER A 36 4.597 16.538 -15.563 1.00 42.31 C ATOM 534 OG SER A 36 5.170 17.438 -16.496 1.00 73.25 O ATOM 0 H SER A 36 4.726 15.111 -12.870 1.00 34.42 H new ATOM 0 HA SER A 36 6.576 16.107 -14.837 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.319 15.613 -16.068 1.00 42.31 H new ATOM 0 HB3 SER A 36 3.681 16.966 -15.155 1.00 42.31 H new ATOM 0 HG SER A 36 4.528 17.618 -17.214 1.00 73.25 H new ATOM 540 N GLY A 37 5.760 18.603 -13.952 1.00 23.42 N ATOM 541 CA GLY A 37 5.797 19.776 -13.099 1.00 64.32 C ATOM 542 C GLY A 37 5.485 21.052 -13.854 1.00 62.21 C ATOM 543 O GLY A 37 5.783 21.165 -15.043 1.00 53.32 O ATOM 0 H GLY A 37 5.867 18.794 -14.948 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.080 19.654 -12.287 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.784 19.859 -12.643 1.00 64.32 H new ATOM 547 N GLU A 38 4.881 22.014 -13.164 1.00 4.13 N ATOM 548 CA GLU A 38 4.527 23.287 -13.778 1.00 53.53 C ATOM 549 C GLU A 38 4.579 24.419 -12.756 1.00 45.35 C ATOM 550 O GLU A 38 4.139 24.263 -11.616 1.00 50.04 O ATOM 551 CB GLU A 38 3.128 23.208 -14.397 1.00 5.33 C ATOM 552 CG GLU A 38 2.026 22.973 -13.378 1.00 62.52 C ATOM 553 CD GLU A 38 0.794 22.333 -13.990 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.149 22.984 -14.839 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.475 21.184 -13.620 1.00 42.11 O1- ATOM 0 H GLU A 38 4.627 21.935 -12.179 1.00 4.13 H new ATOM 0 HA GLU A 38 5.254 23.497 -14.563 1.00 53.53 H new ATOM 0 HB2 GLU A 38 2.924 24.135 -14.934 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.110 22.403 -15.132 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.404 22.335 -12.580 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.749 23.923 -12.922 1.00 62.52 H new ATOM 562 N CYS A 39 5.122 25.559 -13.172 1.00 32.53 N ATOM 563 CA CYS A 39 5.234 26.718 -12.293 1.00 61.25 C ATOM 564 C CYS A 39 3.876 27.381 -12.092 1.00 34.24 C ATOM 565 O CYS A 39 3.034 27.386 -12.991 1.00 51.12 O ATOM 566 CB CYS A 39 6.226 27.728 -12.873 1.00 4.32 C ATOM 567 SG CYS A 39 7.971 27.224 -12.729 1.00 13.33 S ATOM 0 H CYS A 39 5.491 25.705 -14.112 1.00 32.53 H new ATOM 0 HA CYS A 39 5.598 26.375 -11.324 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.991 27.889 -13.925 1.00 4.32 H new ATOM 0 HB3 CYS A 39 6.092 28.684 -12.367 1.00 4.32 H new ATOM 695 N ALA A 48 6.297 29.303 -7.730 1.00 25.22 N ATOM 696 CA ALA A 48 6.558 28.033 -7.062 1.00 20.31 C ATOM 697 C ALA A 48 6.485 26.870 -8.046 1.00 62.03 C ATOM 698 O ALA A 48 5.941 27.004 -9.143 1.00 5.43 O ATOM 699 CB ALA A 48 5.573 27.824 -5.921 1.00 11.11 C ATOM 0 HA ALA A 48 7.568 28.067 -6.654 1.00 20.31 H new ATOM 0 HB1 ALA A 48 5.780 26.872 -5.432 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.676 28.634 -5.198 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.557 27.816 -6.315 1.00 11.11 H new ATOM 705 N CYS A 49 7.037 25.729 -7.648 1.00 64.13 N ATOM 706 CA CYS A 49 7.037 24.542 -8.495 1.00 15.45 C ATOM 707 C CYS A 49 5.965 23.554 -8.044 1.00 75.41 C ATOM 708 O CYS A 49 5.978 23.085 -6.906 1.00 63.42 O ATOM 709 CB CYS A 49 8.410 23.870 -8.467 1.00 71.42 C ATOM 710 SG CYS A 49 8.468 22.260 -9.319 1.00 55.34 S ATOM 0 H CYS A 49 7.491 25.601 -6.743 1.00 64.13 H new ATOM 0 HA CYS A 49 6.814 24.853 -9.515 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.139 24.538 -8.926 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.713 23.731 -7.429 1.00 71.42 H new ATOM 715 N TRP A 50 5.039 23.242 -8.945 1.00 1.42 N ATOM 716 CA TRP A 50 3.961 22.309 -8.640 1.00 74.15 C ATOM 717 C TRP A 50 4.230 20.944 -9.264 1.00 11.11 C ATOM 718 O TRP A 50 4.303 20.812 -10.486 1.00 1.23 O ATOM 719 CB TRP A 50 2.625 22.859 -9.145 1.00 4.25 C ATOM 720 CG TRP A 50 1.504 21.869 -9.058 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.131 20.968 -10.013 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.609 21.682 -7.955 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.059 20.231 -9.572 1.00 15.21 N ATOM 724 CE2 TRP A 50 -0.280 20.649 -8.312 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.474 22.284 -6.702 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.289 20.209 -7.460 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.528 21.846 -5.857 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.399 20.817 -6.239 1.00 20.44 C ATOM 0 H TRP A 50 5.014 23.621 -9.891 1.00 1.42 H new ATOM 0 HA TRP A 50 3.912 22.190 -7.558 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.363 23.745 -8.567 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.740 23.177 -10.181 1.00 4.25 H new ATOM 0 HD1 TRP A 50 1.609 20.852 -10.975 1.00 34.40 H new ATOM 0 HE1 TRP A 50 -0.409 19.492 -10.097 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.141 23.078 -6.399 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.961 19.416 -7.752 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.642 22.305 -4.886 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.172 20.497 -5.556 1.00 20.44 H new ATOM 739 N CYS A 51 4.376 19.930 -8.417 1.00 52.11 N ATOM 740 CA CYS A 51 4.636 18.575 -8.884 1.00 24.11 C ATOM 741 C CYS A 51 3.369 17.726 -8.829 1.00 3.13 C ATOM 742 O CYS A 51 2.523 17.911 -7.954 1.00 42.43 O ATOM 743 CB CYS A 51 5.735 17.925 -8.041 1.00 64.12 C ATOM 744 SG CYS A 51 7.391 18.642 -8.296 1.00 12.42 S ATOM 0 H CYS A 51 4.318 20.022 -7.403 1.00 52.11 H new ATOM 0 HA CYS A 51 4.968 18.633 -9.921 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.471 18.014 -6.987 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.773 16.860 -8.271 1.00 64.12 H new ATOM 749 N VAL A 52 3.246 16.795 -9.769 1.00 54.44 N ATOM 750 CA VAL A 52 2.083 15.917 -9.828 1.00 1.41 C ATOM 751 C VAL A 52 2.385 14.563 -9.198 1.00 35.23 C ATOM 752 O VAL A 52 3.506 14.061 -9.285 1.00 32.43 O ATOM 753 CB VAL A 52 1.614 15.703 -11.279 1.00 54.13 C ATOM 754 CG1 VAL A 52 0.388 14.803 -11.317 1.00 63.20 C ATOM 755 CG2 VAL A 52 1.326 17.038 -11.949 1.00 52.22 C ATOM 0 H VAL A 52 3.937 16.629 -10.500 1.00 54.44 H new ATOM 0 HA VAL A 52 1.288 16.407 -9.266 1.00 1.41 H new ATOM 0 HB VAL A 52 2.414 15.211 -11.832 1.00 54.13 H new ATOM 0 HG11 VAL A 52 0.071 14.663 -12.351 1.00 63.20 H new ATOM 0 HG12 VAL A 52 0.633 13.836 -10.879 1.00 63.20 H new ATOM 0 HG13 VAL A 52 -0.420 15.264 -10.749 1.00 63.20 H new ATOM 0 HG21 VAL A 52 0.996 16.867 -12.974 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.544 17.560 -11.398 1.00 52.22 H new ATOM 0 HG23 VAL A 52 2.232 17.644 -11.956 1.00 52.22 H new ATOM 765 N LYS A 53 1.377 13.974 -8.562 1.00 51.52 N ATOM 766 CA LYS A 53 1.533 12.676 -7.918 1.00 13.22 C ATOM 767 C LYS A 53 2.893 12.565 -7.238 1.00 64.34 C ATOM 768 O LYS A 53 3.555 11.529 -7.315 1.00 33.52 O ATOM 769 CB LYS A 53 1.370 11.552 -8.943 1.00 33.14 C ATOM 770 CG LYS A 53 2.451 11.539 -10.009 1.00 4.22 C ATOM 771 CD LYS A 53 2.603 10.163 -10.634 1.00 55.13 C ATOM 772 CE LYS A 53 3.981 9.578 -10.370 1.00 4.23 C ATOM 773 NZ LYS A 53 4.467 8.762 -11.517 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.443 14.376 -8.479 1.00 51.52 H new ATOM 0 HA LYS A 53 0.758 12.581 -7.157 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.373 10.594 -8.423 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.397 11.650 -9.425 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.208 12.266 -10.784 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.400 11.847 -9.570 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.841 9.495 -10.234 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.435 10.230 -11.709 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.687 10.385 -10.174 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.947 8.960 -9.473 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 5.252 8.156 -11.204 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.692 8.167 -11.873 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.797 9.392 -12.276 1.00 64.11 H new ATOM 787 N LEU A 54 3.307 13.638 -6.572 1.00 73.42 N ATOM 788 CA LEU A 54 4.589 13.661 -5.878 1.00 32.35 C ATOM 789 C LEU A 54 4.596 12.673 -4.715 1.00 41.42 C ATOM 790 O LEU A 54 3.674 12.628 -3.901 1.00 13.33 O ATOM 791 CB LEU A 54 4.888 15.070 -5.366 1.00 4.33 C ATOM 792 CG LEU A 54 6.368 15.435 -5.231 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.074 15.300 -6.571 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.521 16.848 -4.685 1.00 71.44 C ATOM 0 H LEU A 54 2.773 14.504 -6.498 1.00 73.42 H new ATOM 0 HA LEU A 54 5.363 13.366 -6.586 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.417 15.787 -6.039 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.415 15.189 -4.391 1.00 4.33 H new ATOM 0 HG LEU A 54 6.831 14.743 -4.528 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.125 15.563 -6.456 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.994 14.271 -6.922 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.609 15.968 -7.296 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.580 17.091 -4.595 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.043 17.554 -5.364 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.050 16.912 -3.704 1.00 71.44 H new ATOM 806 N PRO A 55 5.662 11.862 -4.634 1.00 2.22 N ATOM 807 CA PRO A 55 5.816 10.862 -3.573 1.00 52.23 C ATOM 808 C PRO A 55 6.072 11.497 -2.210 1.00 61.32 C ATOM 809 O PRO A 55 6.761 12.513 -2.105 1.00 73.55 O ATOM 810 CB PRO A 55 7.036 10.053 -4.023 1.00 12.32 C ATOM 811 CG PRO A 55 7.813 10.988 -4.885 1.00 4.22 C ATOM 812 CD PRO A 55 6.798 11.860 -5.570 1.00 52.32 C ATOM 0 HA PRO A 55 4.914 10.264 -3.443 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.626 9.718 -3.170 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.738 9.161 -4.574 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.503 11.586 -4.289 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.412 10.441 -5.613 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.181 12.866 -5.739 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.516 11.459 -6.544 1.00 52.32 H new ATOM 820 N LYS A 56 5.513 10.893 -1.167 1.00 71.02 N ATOM 821 CA LYS A 56 5.682 11.397 0.190 1.00 11.21 C ATOM 822 C LYS A 56 7.160 11.539 0.539 1.00 14.11 C ATOM 823 O LYS A 56 7.542 12.407 1.323 1.00 22.21 O ATOM 824 CB LYS A 56 4.997 10.464 1.192 1.00 30.52 C ATOM 825 CG LYS A 56 3.489 10.631 1.247 1.00 75.11 C ATOM 826 CD LYS A 56 2.820 9.440 1.912 1.00 40.13 C ATOM 827 CE LYS A 56 3.005 9.469 3.422 1.00 75.31 C ATOM 828 NZ LYS A 56 4.345 8.962 3.826 1.00 44.22 N1+ ATOM 0 H LYS A 56 4.939 10.053 -1.236 1.00 71.02 H new ATOM 0 HA LYS A 56 5.219 12.382 0.245 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.230 9.431 0.932 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.410 10.644 2.184 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.243 11.541 1.795 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.098 10.752 0.237 1.00 75.11 H new ATOM 0 HD2 LYS A 56 1.756 9.439 1.675 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.237 8.516 1.511 1.00 40.13 H new ATOM 0 HE2 LYS A 56 2.878 10.489 3.784 1.00 75.31 H new ATOM 0 HE3 LYS A 56 2.230 8.865 3.894 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 4.240 8.297 4.619 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 4.789 8.475 3.022 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 4.944 9.760 4.120 1.00 44.22 H new ATOM 842 N SER A 57 7.986 10.681 -0.050 1.00 2.13 N ATOM 843 CA SER A 57 9.423 10.709 0.200 1.00 33.33 C ATOM 844 C SER A 57 9.984 12.111 -0.014 1.00 62.13 C ATOM 845 O SER A 57 10.891 12.544 0.695 1.00 23.33 O ATOM 846 CB SER A 57 10.141 9.714 -0.713 1.00 1.10 C ATOM 847 OG SER A 57 10.318 8.465 -0.068 1.00 53.21 O ATOM 0 H SER A 57 7.686 9.958 -0.704 1.00 2.13 H new ATOM 0 HA SER A 57 9.592 10.424 1.238 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.566 9.576 -1.629 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.111 10.117 -1.004 1.00 1.10 H new ATOM 0 HG SER A 57 10.778 7.846 -0.673 1.00 53.21 H new ATOM 853 N GLU A 58 9.437 12.816 -1.000 1.00 1.11 N ATOM 854 CA GLU A 58 9.884 14.169 -1.310 1.00 12.11 C ATOM 855 C GLU A 58 9.290 15.176 -0.329 1.00 61.31 C ATOM 856 O GLU A 58 8.226 14.961 0.252 1.00 74.24 O ATOM 857 CB GLU A 58 9.494 14.544 -2.742 1.00 23.11 C ATOM 858 CG GLU A 58 10.172 13.690 -3.800 1.00 44.10 C ATOM 859 CD GLU A 58 11.667 13.936 -3.879 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.144 14.898 -3.241 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.359 13.167 -4.578 1.00 73.13 O1- ATOM 0 H GLU A 58 8.685 12.473 -1.597 1.00 1.11 H new ATOM 0 HA GLU A 58 10.970 14.195 -1.218 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.413 14.453 -2.851 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.745 15.590 -2.916 1.00 23.11 H new ATOM 0 HG2 GLU A 58 9.992 12.637 -3.582 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.722 13.896 -4.771 1.00 44.10 H new ATOM 868 N PRO A 59 9.992 16.303 -0.140 1.00 2.13 N ATOM 869 CA PRO A 59 9.555 17.365 0.770 1.00 51.42 C ATOM 870 C PRO A 59 8.326 18.103 0.249 1.00 2.41 C ATOM 871 O PRO A 59 7.970 17.984 -0.923 1.00 14.50 O ATOM 872 CB PRO A 59 10.761 18.306 0.823 1.00 51.43 C ATOM 873 CG PRO A 59 11.477 18.077 -0.463 1.00 64.20 C ATOM 874 CD PRO A 59 11.269 16.626 -0.799 1.00 62.41 C ATOM 0 HA PRO A 59 9.261 16.973 1.744 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.448 19.345 0.922 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.400 18.083 1.677 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.082 18.720 -1.249 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.538 18.307 -0.365 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.217 16.466 -1.876 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.083 16.006 -0.424 1.00 62.41 H new ATOM 882 N ILE A 60 7.683 18.865 1.128 1.00 53.33 N ATOM 883 CA ILE A 60 6.495 19.623 0.756 1.00 20.21 C ATOM 884 C ILE A 60 6.381 20.904 1.575 1.00 2.51 C ATOM 885 O ILE A 60 6.915 20.997 2.681 1.00 30.11 O ATOM 886 CB ILE A 60 5.213 18.791 0.945 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.161 18.208 2.358 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.144 17.681 -0.094 1.00 52.22 C ATOM 889 CD1 ILE A 60 3.882 17.459 2.658 1.00 71.21 C ATOM 0 H ILE A 60 7.965 18.974 2.102 1.00 53.33 H new ATOM 0 HA ILE A 60 6.601 19.877 -0.299 1.00 20.21 H new ATOM 0 HB ILE A 60 4.351 19.444 0.809 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.007 17.535 2.495 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.276 19.016 3.080 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.232 17.102 0.053 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.140 18.117 -1.093 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.010 17.028 0.013 1.00 52.22 H new ATOM 0 HD11 ILE A 60 3.916 17.074 3.677 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.032 18.134 2.553 1.00 71.21 H new ATOM 0 HD13 ILE A 60 3.774 16.629 1.960 1.00 71.21 H new ATOM 901 N LYS A 61 5.680 21.891 1.027 1.00 32.50 N ATOM 902 CA LYS A 61 5.493 23.167 1.707 1.00 54.02 C ATOM 903 C LYS A 61 4.968 22.956 3.124 1.00 22.45 C ATOM 904 O LYS A 61 3.924 22.334 3.324 1.00 4.10 O ATOM 905 CB LYS A 61 4.523 24.050 0.919 1.00 71.21 C ATOM 906 CG LYS A 61 4.315 25.424 1.534 1.00 71.34 C ATOM 907 CD LYS A 61 5.631 26.162 1.707 1.00 5.13 C ATOM 908 CE LYS A 61 5.484 27.644 1.402 1.00 15.45 C ATOM 909 NZ LYS A 61 4.394 28.269 2.202 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.232 21.831 0.113 1.00 32.50 H new ATOM 0 HA LYS A 61 6.461 23.664 1.767 1.00 54.02 H new ATOM 0 HB2 LYS A 61 4.897 24.169 -0.098 1.00 71.21 H new ATOM 0 HB3 LYS A 61 3.560 23.544 0.847 1.00 71.21 H new ATOM 0 HG2 LYS A 61 3.649 26.010 0.901 1.00 71.34 H new ATOM 0 HG3 LYS A 61 3.825 25.320 2.502 1.00 71.34 H new ATOM 0 HD2 LYS A 61 5.990 26.034 2.728 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.383 25.727 1.048 1.00 5.13 H new ATOM 0 HE2 LYS A 61 6.425 28.153 1.610 1.00 15.45 H new ATOM 0 HE3 LYS A 61 5.278 27.778 0.340 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 4.455 29.304 2.122 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 3.472 27.948 1.843 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 4.493 27.992 3.200 1.00 73.54 H new