USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=8 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= -3.54! C(o=-3.5!,f=-4.7!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -3.06 K(o=-3.1,f=-5.6!) USER MOD Single : A 13 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.012) USER MOD Single : A 14 ASN : amide:sc= -0.328 X(o=-0.33,f=0) 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) 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= -0.363 X(o=-0.36,f=-0.0065) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -147:sc=-0.00603 (180deg=-1.32) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0.0783 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 0.994 8.341 -3.515 1.00 5.35 N ATOM 39 CA VAL A 4 1.423 9.666 -3.945 1.00 45.52 C ATOM 40 C VAL A 4 0.279 10.670 -3.858 1.00 52.14 C ATOM 41 O VAL A 4 -0.884 10.290 -3.715 1.00 72.32 O ATOM 42 CB VAL A 4 1.960 9.641 -5.389 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.336 8.994 -5.435 1.00 73.04 C ATOM 44 CG2 VAL A 4 0.989 8.913 -6.306 1.00 74.25 C ATOM 0 HA VAL A 4 2.224 9.973 -3.272 1.00 45.52 H new ATOM 0 HB VAL A 4 2.055 10.668 -5.741 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.700 8.985 -6.463 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.026 9.562 -4.811 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.270 7.971 -5.065 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.384 8.905 -7.322 1.00 74.25 H new ATOM 0 HG22 VAL A 4 0.860 7.888 -5.959 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.026 9.424 -6.295 1.00 74.25 H new ATOM 54 N ARG A 5 0.616 11.952 -3.946 1.00 24.13 N ATOM 55 CA ARG A 5 -0.383 13.011 -3.876 1.00 15.21 C ATOM 56 C ARG A 5 0.161 14.311 -4.461 1.00 32.42 C ATOM 57 O ARG A 5 1.338 14.633 -4.297 1.00 12.31 O ATOM 58 CB ARG A 5 -0.821 13.235 -2.428 1.00 13.41 C ATOM 59 CG ARG A 5 0.144 14.093 -1.626 1.00 5.20 C ATOM 60 CD ARG A 5 1.504 13.426 -1.491 1.00 11.11 C ATOM 61 NE ARG A 5 2.194 13.832 -0.270 1.00 23.40 N ATOM 62 CZ ARG A 5 1.794 13.489 0.949 1.00 63.22 C ATOM 63 NH1 ARG A 5 0.713 12.738 1.109 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.475 13.898 2.012 1.00 4.23 N ATOM 0 H ARG A 5 1.573 12.283 -4.066 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.246 12.700 -4.465 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.804 13.707 -2.423 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.929 12.268 -1.936 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.260 15.062 -2.111 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.271 14.280 -0.635 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.379 12.343 -1.493 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.119 13.678 -2.355 1.00 11.11 H new ATOM 0 HE ARG A 5 3.029 14.411 -0.358 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.186 12.422 0.295 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.408 12.476 2.046 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.307 14.476 1.893 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.167 13.634 2.948 1.00 4.23 H new ATOM 78 N ASP A 6 -0.703 15.055 -5.143 1.00 51.41 N ATOM 79 CA ASP A 6 -0.310 16.320 -5.752 1.00 61.20 C ATOM 80 C ASP A 6 -0.190 17.416 -4.698 1.00 34.20 C ATOM 81 O ASP A 6 -1.191 17.868 -4.142 1.00 22.31 O ATOM 82 CB ASP A 6 -1.322 16.732 -6.822 1.00 32.32 C ATOM 83 CG ASP A 6 -1.888 15.543 -7.573 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.051 15.172 -7.308 1.00 1.10 O ATOM 85 OD2 ASP A 6 -1.168 14.984 -8.426 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.681 14.803 -5.288 1.00 51.41 H new ATOM 0 HA ASP A 6 0.665 16.182 -6.220 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -2.137 17.284 -6.354 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -0.843 17.410 -7.529 1.00 32.32 H new ATOM 90 N ALA A 7 1.041 17.838 -4.427 1.00 44.54 N ATOM 91 CA ALA A 7 1.291 18.881 -3.441 1.00 31.34 C ATOM 92 C ALA A 7 2.411 19.811 -3.897 1.00 23.34 C ATOM 93 O ALA A 7 3.215 19.454 -4.758 1.00 10.40 O ATOM 94 CB ALA A 7 1.632 18.263 -2.093 1.00 73.55 C ATOM 0 H ALA A 7 1.880 17.473 -4.877 1.00 44.54 H new ATOM 0 HA ALA A 7 0.382 19.473 -3.337 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.816 19.054 -1.366 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.800 17.646 -1.755 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.525 17.645 -2.191 1.00 73.55 H new ATOM 100 N TYR A 8 2.457 21.004 -3.315 1.00 72.00 N ATOM 101 CA TYR A 8 3.477 21.986 -3.664 1.00 3.53 C ATOM 102 C TYR A 8 4.834 21.588 -3.092 1.00 63.13 C ATOM 103 O TYR A 8 5.066 21.690 -1.887 1.00 53.40 O ATOM 104 CB TYR A 8 3.079 23.370 -3.148 1.00 74.04 C ATOM 105 CG TYR A 8 2.418 24.239 -4.194 1.00 22.03 C ATOM 106 CD1 TYR A 8 1.086 24.616 -4.072 1.00 12.54 C ATOM 107 CD2 TYR A 8 3.125 24.683 -5.305 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.478 25.409 -5.025 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.525 25.478 -6.262 1.00 31.13 C ATOM 110 CZ TYR A 8 1.202 25.838 -6.118 1.00 21.21 C ATOM 111 OH TYR A 8 0.600 26.628 -7.071 1.00 41.15 O ATOM 0 H TYR A 8 1.800 21.315 -2.599 1.00 72.00 H new ATOM 0 HA TYR A 8 3.557 22.020 -4.751 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.400 23.252 -2.304 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.968 23.878 -2.774 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.516 24.283 -3.217 1.00 12.54 H new ATOM 0 HD2 TYR A 8 4.161 24.402 -5.422 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.559 25.692 -4.915 1.00 43.24 H new ATOM 0 HE2 TYR A 8 3.089 25.816 -7.119 1.00 31.13 H new ATOM 0 HH TYR A 8 1.248 26.844 -7.774 1.00 41.15 H new ATOM 121 N ILE A 9 5.727 21.136 -3.966 1.00 23.20 N ATOM 122 CA ILE A 9 7.062 20.725 -3.550 1.00 33.42 C ATOM 123 C ILE A 9 7.847 21.901 -2.981 1.00 11.44 C ATOM 124 O ILE A 9 7.649 23.046 -3.385 1.00 25.41 O ATOM 125 CB ILE A 9 7.853 20.113 -4.721 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.113 19.414 -4.205 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.215 21.188 -5.735 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.924 18.748 -5.294 1.00 31.21 C ATOM 0 H ILE A 9 5.550 21.045 -4.966 1.00 23.20 H new ATOM 0 HA ILE A 9 6.932 19.969 -2.775 1.00 33.42 H new ATOM 0 HB ILE A 9 7.225 19.371 -5.215 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.739 20.144 -3.692 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.827 18.665 -3.467 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.774 20.740 -6.557 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.304 21.645 -6.122 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.827 21.951 -5.254 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.802 18.273 -4.855 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.314 17.994 -5.792 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.241 19.496 -6.021 1.00 31.21 H new ATOM 140 N ALA A 10 8.740 21.610 -2.040 1.00 23.32 N ATOM 141 CA ALA A 10 9.558 22.643 -1.418 1.00 32.12 C ATOM 142 C ALA A 10 10.931 22.100 -1.036 1.00 53.24 C ATOM 143 O ALA A 10 11.045 20.997 -0.503 1.00 73.00 O ATOM 144 CB ALA A 10 8.853 23.208 -0.193 1.00 34.32 C ATOM 0 H ALA A 10 8.915 20.667 -1.692 1.00 23.32 H new ATOM 0 HA ALA A 10 9.701 23.444 -2.143 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.475 23.979 0.262 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.898 23.641 -0.490 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.680 22.409 0.528 1.00 34.32 H new ATOM 150 N GLN A 11 11.970 22.882 -1.314 1.00 45.11 N ATOM 151 CA GLN A 11 13.335 22.477 -1.000 1.00 42.22 C ATOM 152 C GLN A 11 13.448 22.019 0.450 1.00 4.13 C ATOM 153 O GLN A 11 12.633 22.372 1.303 1.00 10.31 O ATOM 154 CB GLN A 11 14.304 23.633 -1.259 1.00 62.51 C ATOM 155 CG GLN A 11 13.799 24.975 -0.754 1.00 14.52 C ATOM 156 CD GLN A 11 14.849 26.064 -0.843 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.530 26.367 0.138 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.987 26.660 -2.021 1.00 51.20 N ATOM 0 H GLN A 11 11.892 23.798 -1.755 1.00 45.11 H new ATOM 0 HA GLN A 11 13.597 21.640 -1.647 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.258 23.410 -0.781 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.493 23.705 -2.330 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.924 25.271 -1.333 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.476 24.871 0.282 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.402 26.377 -2.807 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.678 27.400 -2.140 1.00 51.20 H new ATOM 167 N PRO A 12 14.480 21.213 0.738 1.00 25.12 N ATOM 168 CA PRO A 12 14.724 20.689 2.085 1.00 33.44 C ATOM 169 C PRO A 12 15.174 21.774 3.057 1.00 51.53 C ATOM 170 O PRO A 12 15.257 21.545 4.264 1.00 15.13 O ATOM 171 CB PRO A 12 15.842 19.666 1.871 1.00 64.03 C ATOM 172 CG PRO A 12 16.545 20.125 0.640 1.00 75.42 C ATOM 173 CD PRO A 12 15.490 20.751 -0.230 1.00 64.31 C ATOM 0 HA PRO A 12 13.821 20.268 2.528 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.519 19.635 2.725 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.440 18.661 1.746 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.328 20.844 0.883 1.00 75.42 H new ATOM 0 HG3 PRO A 12 17.026 19.290 0.131 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.891 21.577 -0.817 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.072 20.032 -0.935 1.00 64.31 H new ATOM 181 N HIS A 13 15.462 22.957 2.523 1.00 20.30 N ATOM 182 CA HIS A 13 15.903 24.079 3.344 1.00 41.11 C ATOM 183 C HIS A 13 14.725 24.973 3.720 1.00 63.24 C ATOM 184 O HIS A 13 14.871 26.189 3.843 1.00 43.00 O ATOM 185 CB HIS A 13 16.962 24.896 2.604 1.00 74.54 C ATOM 186 CG HIS A 13 18.333 24.297 2.667 1.00 62.11 C ATOM 187 ND1 HIS A 13 19.258 24.424 1.652 1.00 54.22 N ATOM 188 CD2 HIS A 13 18.936 23.564 3.633 1.00 11.51 C ATOM 189 CE1 HIS A 13 20.369 23.794 1.991 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.200 23.264 3.189 1.00 72.22 N ATOM 0 H HIS A 13 15.398 23.163 1.526 1.00 20.30 H new ATOM 0 HA HIS A 13 16.339 23.678 4.259 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.667 24.997 1.560 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.994 25.901 3.025 1.00 74.54 H new ATOM 0 HD2 HIS A 13 18.503 23.270 4.578 1.00 11.51 H new ATOM 0 HE1 HIS A 13 21.264 23.724 1.390 1.00 12.20 H new ATOM 0 HE2 HIS A 13 20.895 22.721 3.701 1.00 72.22 H new ATOM 198 N ASN A 14 13.558 24.362 3.900 1.00 44.24 N ATOM 199 CA ASN A 14 12.355 25.103 4.260 1.00 10.33 C ATOM 200 C ASN A 14 12.152 26.296 3.330 1.00 72.31 C ATOM 201 O ASN A 14 12.373 27.444 3.717 1.00 70.12 O ATOM 202 CB ASN A 14 12.441 25.582 5.710 1.00 64.32 C ATOM 203 CG ASN A 14 11.099 26.039 6.249 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.979 27.132 6.803 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.081 25.202 6.087 1.00 73.01 N ATOM 0 H ASN A 14 13.420 23.356 3.802 1.00 44.24 H new ATOM 0 HA ASN A 14 11.501 24.434 4.155 1.00 10.33 H new ATOM 0 HB2 ASN A 14 12.824 24.775 6.334 1.00 64.32 H new ATOM 0 HB3 ASN A 14 13.155 26.403 5.777 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.154 25.455 6.428 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.226 24.306 5.622 1.00 73.01 H new ATOM 212 N CYS A 15 11.730 26.016 2.102 1.00 23.22 N ATOM 213 CA CYS A 15 11.496 27.064 1.115 1.00 52.52 C ATOM 214 C CYS A 15 10.849 26.493 -0.143 1.00 64.23 C ATOM 215 O CYS A 15 10.868 25.283 -0.369 1.00 41.43 O ATOM 216 CB CYS A 15 12.812 27.757 0.756 1.00 4.23 C ATOM 217 SG CYS A 15 12.893 29.506 1.261 1.00 14.13 S ATOM 0 H CYS A 15 11.543 25.071 1.766 1.00 23.22 H new ATOM 0 HA CYS A 15 10.815 27.795 1.552 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.635 27.216 1.224 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.961 27.694 -0.322 1.00 4.23 H new ATOM 0 HG CYS A 15 14.043 30.004 0.917 1.00 14.13 H new ATOM 222 N VAL A 16 10.276 27.372 -0.959 1.00 5.22 N ATOM 223 CA VAL A 16 9.624 26.956 -2.195 1.00 34.21 C ATOM 224 C VAL A 16 10.621 26.890 -3.347 1.00 23.20 C ATOM 225 O VAL A 16 11.334 27.856 -3.621 1.00 3.23 O ATOM 226 CB VAL A 16 8.480 27.914 -2.576 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.341 27.811 -1.573 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.991 29.344 -2.669 1.00 65.42 C ATOM 0 H VAL A 16 10.250 28.377 -0.786 1.00 5.22 H new ATOM 0 HA VAL A 16 9.212 25.963 -2.017 1.00 34.21 H new ATOM 0 HB VAL A 16 8.098 27.624 -3.555 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.542 28.495 -1.858 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.958 26.791 -1.561 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.706 28.074 -0.580 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.169 30.007 -2.939 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.400 29.647 -1.705 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.770 29.403 -3.429 1.00 65.42 H new ATOM 238 N TYR A 17 10.666 25.744 -4.017 1.00 10.42 N ATOM 239 CA TYR A 17 11.577 25.551 -5.139 1.00 71.41 C ATOM 240 C TYR A 17 11.420 26.666 -6.168 1.00 4.35 C ATOM 241 O TYR A 17 10.460 26.685 -6.939 1.00 21.23 O ATOM 242 CB TYR A 17 11.326 24.194 -5.799 1.00 51.22 C ATOM 243 CG TYR A 17 12.271 23.109 -5.333 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.591 23.077 -5.767 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.845 22.117 -4.460 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.458 22.088 -5.345 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.705 21.125 -4.031 1.00 33.02 C ATOM 248 CZ TYR A 17 14.011 21.115 -4.476 1.00 74.11 C ATOM 249 OH TYR A 17 14.871 20.127 -4.052 1.00 13.03 O ATOM 0 H TYR A 17 10.083 24.935 -3.803 1.00 10.42 H new ATOM 0 HA TYR A 17 12.596 25.578 -4.754 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.301 23.884 -5.594 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.416 24.303 -6.880 1.00 51.22 H new ATOM 0 HD1 TYR A 17 13.945 23.839 -6.446 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.823 22.121 -4.110 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.480 22.077 -5.694 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.357 20.361 -3.351 1.00 33.02 H new ATOM 0 HH TYR A 17 14.399 19.522 -3.443 1.00 13.03 H new ATOM 259 N HIS A 18 12.371 27.595 -6.174 1.00 2.15 N ATOM 260 CA HIS A 18 12.340 28.714 -7.109 1.00 25.13 C ATOM 261 C HIS A 18 12.699 28.255 -8.519 1.00 34.34 C ATOM 262 O HIS A 18 13.859 27.965 -8.811 1.00 5.11 O ATOM 263 CB HIS A 18 13.304 29.811 -6.656 1.00 63.44 C ATOM 264 CG HIS A 18 13.415 30.948 -7.624 1.00 32.20 C ATOM 265 ND1 HIS A 18 12.470 31.948 -7.724 1.00 31.11 N ATOM 266 CD2 HIS A 18 14.369 31.242 -8.539 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.837 32.806 -8.659 1.00 22.43 C ATOM 268 NE2 HIS A 18 13.987 32.400 -9.169 1.00 54.14 N ATOM 0 H HIS A 18 13.172 27.595 -5.542 1.00 2.15 H new ATOM 0 HA HIS A 18 11.326 29.115 -7.124 1.00 25.13 H new ATOM 0 HB2 HIS A 18 12.975 30.197 -5.691 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.292 29.376 -6.505 1.00 63.44 H new ATOM 0 HD2 HIS A 18 15.264 30.671 -8.736 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.291 33.689 -8.956 1.00 22.43 H new ATOM 0 HE2 HIS A 18 14.506 32.871 -9.910 1.00 54.14 H new ATOM 276 N CYS A 19 11.697 28.191 -9.388 1.00 2.52 N ATOM 277 CA CYS A 19 11.906 27.766 -10.767 1.00 24.10 C ATOM 278 C CYS A 19 11.821 28.954 -11.721 1.00 23.20 C ATOM 279 O CYS A 19 10.937 29.802 -11.596 1.00 71.55 O ATOM 280 CB CYS A 19 10.873 26.708 -11.159 1.00 20.25 C ATOM 281 SG CYS A 19 9.153 27.309 -11.151 1.00 31.33 S ATOM 0 H CYS A 19 10.731 28.428 -9.162 1.00 2.52 H new ATOM 0 HA CYS A 19 12.904 27.334 -10.840 1.00 24.10 H new ATOM 0 HB2 CYS A 19 11.111 26.334 -12.155 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.955 25.864 -10.474 1.00 20.25 H new ATOM 286 N PHE A 20 12.745 29.007 -12.675 1.00 1.22 N ATOM 287 CA PHE A 20 12.776 30.091 -13.650 1.00 62.03 C ATOM 288 C PHE A 20 11.593 29.992 -14.610 1.00 32.04 C ATOM 289 O PHE A 20 10.992 31.002 -14.976 1.00 51.42 O ATOM 290 CB PHE A 20 14.088 30.062 -14.435 1.00 3.44 C ATOM 291 CG PHE A 20 14.491 31.402 -14.981 1.00 32.03 C ATOM 292 CD1 PHE A 20 14.614 31.601 -16.346 1.00 33.41 C ATOM 293 CD2 PHE A 20 14.746 32.464 -14.127 1.00 62.53 C ATOM 294 CE1 PHE A 20 14.983 32.833 -16.851 1.00 64.35 C ATOM 295 CE2 PHE A 20 15.116 33.698 -14.627 1.00 62.42 C ATOM 296 CZ PHE A 20 15.236 33.883 -15.990 1.00 23.52 C ATOM 0 H PHE A 20 13.482 28.312 -12.794 1.00 1.22 H new ATOM 0 HA PHE A 20 12.705 31.035 -13.110 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.881 29.689 -13.787 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.993 29.356 -15.260 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.419 30.783 -17.024 1.00 33.41 H new ATOM 0 HD2 PHE A 20 14.655 32.325 -13.060 1.00 62.53 H new ATOM 0 HE1 PHE A 20 15.074 32.975 -17.918 1.00 64.35 H new ATOM 0 HE2 PHE A 20 15.311 34.518 -13.952 1.00 62.42 H new ATOM 0 HZ PHE A 20 15.527 34.846 -16.382 1.00 23.52 H new ATOM 306 N ARG A 21 11.267 28.769 -15.013 1.00 72.23 N ATOM 307 CA ARG A 21 10.158 28.538 -15.931 1.00 64.43 C ATOM 308 C ARG A 21 9.571 27.143 -15.734 1.00 41.34 C ATOM 309 O ARG A 21 10.167 26.296 -15.069 1.00 12.13 O ATOM 310 CB ARG A 21 10.624 28.707 -17.379 1.00 13.25 C ATOM 311 CG ARG A 21 11.752 27.766 -17.770 1.00 71.02 C ATOM 312 CD ARG A 21 12.098 27.894 -19.245 1.00 12.14 C ATOM 313 NE ARG A 21 13.044 28.979 -19.493 1.00 75.33 N ATOM 314 CZ ARG A 21 13.429 29.355 -20.707 1.00 53.01 C ATOM 315 NH1 ARG A 21 12.951 28.738 -21.779 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 14.293 30.352 -20.852 1.00 72.12 N ATOM 0 H ARG A 21 11.755 27.923 -14.719 1.00 72.23 H new ATOM 0 HA ARG A 21 9.382 29.273 -15.717 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.777 28.542 -18.046 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.952 29.736 -17.528 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.634 27.984 -17.168 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.462 26.738 -17.551 1.00 71.02 H new ATOM 0 HD2 ARG A 21 12.522 26.955 -19.601 1.00 12.14 H new ATOM 0 HD3 ARG A 21 11.187 28.069 -19.817 1.00 12.14 H new ATOM 0 HE ARG A 21 13.430 29.475 -18.690 1.00 75.33 H new ATOM 0 HH11 ARG A 21 12.286 27.972 -21.672 1.00 53.34 H new ATOM 0 HH12 ARG A 21 13.249 29.029 -22.710 1.00 53.34 H new ATOM 0 HH21 ARG A 21 14.662 30.830 -20.030 1.00 72.12 H new ATOM 0 HH22 ARG A 21 14.588 30.640 -21.785 1.00 72.12 H new ATOM 330 N ASP A 22 8.399 26.913 -16.316 1.00 32.34 N ATOM 331 CA ASP A 22 7.731 25.621 -16.205 1.00 53.30 C ATOM 332 C ASP A 22 8.671 24.487 -16.603 1.00 14.34 C ATOM 333 O ASP A 22 8.636 23.405 -16.018 1.00 45.40 O ATOM 334 CB ASP A 22 6.479 25.594 -17.082 1.00 24.22 C ATOM 335 CG ASP A 22 6.796 25.302 -18.536 1.00 74.52 C ATOM 336 OD1 ASP A 22 6.238 24.326 -19.081 1.00 72.24 O ATOM 337 OD2 ASP A 22 7.601 26.049 -19.129 1.00 53.43 O1- ATOM 0 H ASP A 22 7.892 27.604 -16.869 1.00 32.34 H new ATOM 0 HA ASP A 22 7.439 25.478 -15.164 1.00 53.30 H new ATOM 0 HB2 ASP A 22 5.791 24.838 -16.704 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.968 26.554 -17.010 1.00 24.22 H new ATOM 342 N SER A 23 9.509 24.744 -17.602 1.00 23.20 N ATOM 343 CA SER A 23 10.455 23.743 -18.082 1.00 72.40 C ATOM 344 C SER A 23 11.378 23.284 -16.957 1.00 44.53 C ATOM 345 O SER A 23 11.832 22.140 -16.938 1.00 32.24 O ATOM 346 CB SER A 23 11.283 24.306 -19.239 1.00 11.41 C ATOM 347 OG SER A 23 11.958 23.272 -19.934 1.00 23.33 O ATOM 0 H SER A 23 9.552 25.636 -18.095 1.00 23.20 H new ATOM 0 HA SER A 23 9.887 22.883 -18.436 1.00 72.40 H new ATOM 0 HB2 SER A 23 10.632 24.846 -19.927 1.00 11.41 H new ATOM 0 HB3 SER A 23 12.008 25.024 -18.856 1.00 11.41 H new ATOM 0 HG SER A 23 12.479 23.658 -20.669 1.00 23.33 H new ATOM 353 N TYR A 24 11.652 24.186 -16.021 1.00 12.22 N ATOM 354 CA TYR A 24 12.523 23.876 -14.893 1.00 20.13 C ATOM 355 C TYR A 24 11.831 22.934 -13.913 1.00 30.23 C ATOM 356 O TYR A 24 12.319 21.838 -13.637 1.00 61.42 O ATOM 357 CB TYR A 24 12.939 25.161 -14.175 1.00 13.24 C ATOM 358 CG TYR A 24 13.904 24.932 -13.034 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.443 24.649 -11.754 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.277 25.000 -13.235 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.321 24.439 -10.709 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.162 24.791 -12.196 1.00 2.14 C ATOM 363 CZ TYR A 24 15.679 24.511 -10.934 1.00 35.33 C ATOM 364 OH TYR A 24 16.558 24.303 -9.896 1.00 25.32 O ATOM 0 H TYR A 24 11.284 25.137 -16.021 1.00 12.22 H new ATOM 0 HA TYR A 24 13.413 23.379 -15.280 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.396 25.838 -14.896 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.048 25.658 -13.792 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.380 24.592 -11.573 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.659 25.220 -14.221 1.00 64.34 H new ATOM 0 HE1 TYR A 24 13.946 24.219 -9.720 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.226 24.846 -12.370 1.00 2.14 H new ATOM 0 HH TYR A 24 17.478 24.388 -10.224 1.00 25.32 H new ATOM 374 N CYS A 25 10.689 23.369 -13.390 1.00 2.20 N ATOM 375 CA CYS A 25 9.928 22.567 -12.440 1.00 1.24 C ATOM 376 C CYS A 25 9.488 21.249 -13.072 1.00 44.44 C ATOM 377 O CYS A 25 9.414 20.221 -12.400 1.00 64.14 O ATOM 378 CB CYS A 25 8.704 23.344 -11.950 1.00 55.10 C ATOM 379 SG CYS A 25 7.562 22.362 -10.925 1.00 3.34 S ATOM 0 H CYS A 25 10.270 24.273 -13.609 1.00 2.20 H new ATOM 0 HA CYS A 25 10.573 22.345 -11.590 1.00 1.24 H new ATOM 0 HB2 CYS A 25 9.041 24.207 -11.375 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.161 23.728 -12.814 1.00 55.10 H new ATOM 384 N ASN A 26 9.197 21.288 -14.368 1.00 22.11 N ATOM 385 CA ASN A 26 8.764 20.098 -15.091 1.00 51.12 C ATOM 386 C ASN A 26 9.788 18.975 -14.952 1.00 34.54 C ATOM 387 O ASN A 26 9.469 17.885 -14.477 1.00 70.34 O ATOM 388 CB ASN A 26 8.546 20.425 -16.570 1.00 71.33 C ATOM 389 CG ASN A 26 8.521 19.182 -17.439 1.00 10.33 C ATOM 390 OD1 ASN A 26 9.163 19.132 -18.488 1.00 1.52 O ATOM 391 ND2 ASN A 26 7.777 18.172 -17.004 1.00 31.15 N ATOM 0 H ASN A 26 9.253 22.131 -14.939 1.00 22.11 H new ATOM 0 HA ASN A 26 7.822 19.763 -14.658 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.606 20.965 -16.685 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.339 21.089 -16.913 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.721 17.310 -17.546 1.00 31.15 H new ATOM 0 HD22 ASN A 26 7.262 18.258 -16.128 1.00 31.15 H new ATOM 398 N ASP A 27 11.019 19.250 -15.370 1.00 73.45 N ATOM 399 CA ASP A 27 12.091 18.264 -15.292 1.00 23.42 C ATOM 400 C ASP A 27 12.549 18.073 -13.849 1.00 71.33 C ATOM 401 O ASP A 27 12.895 16.965 -13.438 1.00 41.22 O ATOM 402 CB ASP A 27 13.272 18.693 -16.163 1.00 52.13 C ATOM 403 CG ASP A 27 13.945 17.519 -16.846 1.00 4.11 C ATOM 404 OD1 ASP A 27 14.371 17.674 -18.010 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.046 16.445 -16.217 1.00 31.31 O1- ATOM 0 H ASP A 27 11.299 20.147 -15.766 1.00 73.45 H new ATOM 0 HA ASP A 27 11.705 17.314 -15.661 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.925 19.399 -16.918 1.00 52.13 H new ATOM 0 HB3 ASP A 27 14.002 19.218 -15.547 1.00 52.13 H new ATOM 410 N LEU A 28 12.550 19.160 -13.086 1.00 23.52 N ATOM 411 CA LEU A 28 12.967 19.114 -11.688 1.00 55.10 C ATOM 412 C LEU A 28 12.120 18.119 -10.901 1.00 23.14 C ATOM 413 O LEU A 28 12.607 17.469 -9.975 1.00 42.44 O ATOM 414 CB LEU A 28 12.860 20.503 -11.057 1.00 32.10 C ATOM 415 CG LEU A 28 12.795 20.543 -9.530 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.997 19.834 -8.926 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.718 21.981 -9.037 1.00 72.21 C ATOM 0 H LEU A 28 12.267 20.084 -13.411 1.00 23.52 H new ATOM 0 HA LEU A 28 14.006 18.786 -11.655 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.717 21.094 -11.380 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.969 20.992 -11.452 1.00 32.10 H new ATOM 0 HG LEU A 28 11.893 20.022 -9.210 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.934 19.873 -7.839 1.00 54.24 H new ATOM 0 HD12 LEU A 28 14.008 18.794 -9.252 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.912 20.326 -9.254 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.672 21.990 -7.948 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.602 22.527 -9.368 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.825 22.457 -9.442 1.00 72.21 H new ATOM 429 N CYS A 29 10.851 18.002 -11.276 1.00 51.22 N ATOM 430 CA CYS A 29 9.936 17.085 -10.607 1.00 63.43 C ATOM 431 C CYS A 29 10.254 15.638 -10.971 1.00 20.21 C ATOM 432 O CYS A 29 10.153 14.740 -10.134 1.00 33.23 O ATOM 433 CB CYS A 29 8.489 17.411 -10.981 1.00 20.01 C ATOM 434 SG CYS A 29 7.806 18.862 -10.116 1.00 33.41 S ATOM 0 H CYS A 29 10.432 18.531 -12.041 1.00 51.22 H new ATOM 0 HA CYS A 29 10.062 17.207 -9.531 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.433 17.582 -12.056 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.865 16.544 -10.763 1.00 20.01 H new ATOM 439 N ILE A 30 10.637 15.420 -12.225 1.00 12.34 N ATOM 440 CA ILE A 30 10.970 14.082 -12.699 1.00 45.22 C ATOM 441 C ILE A 30 12.094 13.469 -11.871 1.00 64.52 C ATOM 442 O ILE A 30 12.029 12.303 -11.482 1.00 13.44 O ATOM 443 CB ILE A 30 11.390 14.099 -14.181 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.291 14.733 -15.037 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.695 12.688 -14.661 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.724 15.022 -16.458 1.00 15.13 C ATOM 0 H ILE A 30 10.724 16.152 -12.930 1.00 12.34 H new ATOM 0 HA ILE A 30 10.071 13.476 -12.591 1.00 45.22 H new ATOM 0 HB ILE A 30 12.294 14.699 -14.281 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.428 14.068 -15.057 1.00 10.24 H new ATOM 0 HG13 ILE A 30 9.967 15.662 -14.568 1.00 10.24 H new ATOM 0 HG21 ILE A 30 11.990 12.716 -15.710 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.507 12.269 -14.067 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.807 12.066 -14.551 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.896 15.470 -17.007 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.568 15.712 -16.448 1.00 15.13 H new ATOM 0 HD13 ILE A 30 11.021 14.093 -16.944 1.00 15.13 H new ATOM 458 N LYS A 31 13.125 14.264 -11.603 1.00 23.12 N ATOM 459 CA LYS A 31 14.264 13.802 -10.818 1.00 75.12 C ATOM 460 C LYS A 31 13.816 13.316 -9.444 1.00 3.30 C ATOM 461 O LYS A 31 14.325 12.320 -8.930 1.00 63.15 O ATOM 462 CB LYS A 31 15.292 14.925 -10.664 1.00 61.44 C ATOM 463 CG LYS A 31 16.471 14.553 -9.781 1.00 15.25 C ATOM 464 CD LYS A 31 16.217 14.921 -8.329 1.00 20.24 C ATOM 465 CE LYS A 31 17.518 15.045 -7.550 1.00 64.52 C ATOM 466 NZ LYS A 31 18.140 16.387 -7.720 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.195 15.232 -11.918 1.00 23.12 H new ATOM 0 HA LYS A 31 14.724 12.967 -11.347 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.662 15.206 -11.650 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.799 15.803 -10.247 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.661 13.483 -9.858 1.00 15.25 H new ATOM 0 HG3 LYS A 31 17.367 15.062 -10.135 1.00 15.25 H new ATOM 0 HD2 LYS A 31 15.672 15.864 -8.281 1.00 20.24 H new ATOM 0 HD3 LYS A 31 15.585 14.163 -7.866 1.00 20.24 H new ATOM 0 HE2 LYS A 31 17.327 14.865 -6.492 1.00 64.52 H new ATOM 0 HE3 LYS A 31 18.216 14.277 -7.883 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 19.024 16.432 -7.174 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 18.346 16.549 -8.726 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 17.485 17.119 -7.379 1.00 24.12 H new ATOM 480 N HIS A 32 12.859 14.026 -8.853 1.00 44.41 N ATOM 481 CA HIS A 32 12.341 13.665 -7.538 1.00 31.42 C ATOM 482 C HIS A 32 11.514 12.385 -7.613 1.00 3.24 C ATOM 483 O HIS A 32 11.446 11.621 -6.651 1.00 61.32 O ATOM 484 CB HIS A 32 11.491 14.803 -6.972 1.00 45.40 C ATOM 485 CG HIS A 32 12.298 15.960 -6.469 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.132 16.503 -5.212 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.283 16.676 -7.059 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.978 17.505 -5.053 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.689 17.630 -6.159 1.00 13.13 N ATOM 0 H HIS A 32 12.427 14.854 -9.264 1.00 44.41 H new ATOM 0 HA HIS A 32 13.189 13.491 -6.876 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.809 15.155 -7.746 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.878 14.417 -6.158 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.677 16.525 -8.053 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.072 18.118 -4.169 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.421 18.323 -6.319 1.00 13.13 H new ATOM 497 N GLY A 33 10.885 12.158 -8.762 1.00 33.31 N ATOM 498 CA GLY A 33 10.071 10.970 -8.940 1.00 61.22 C ATOM 499 C GLY A 33 8.614 11.300 -9.199 1.00 53.41 C ATOM 500 O GLY A 33 7.721 10.559 -8.790 1.00 65.43 O ATOM 0 H GLY A 33 10.925 12.776 -9.573 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.462 10.387 -9.774 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.146 10.345 -8.050 1.00 61.22 H new ATOM 504 N ALA A 34 8.373 12.416 -9.879 1.00 30.25 N ATOM 505 CA ALA A 34 7.015 12.842 -10.192 1.00 10.41 C ATOM 506 C ALA A 34 6.730 12.714 -11.685 1.00 5.44 C ATOM 507 O ALA A 34 7.650 12.600 -12.494 1.00 62.42 O ATOM 508 CB ALA A 34 6.792 14.275 -9.731 1.00 71.43 C ATOM 0 H ALA A 34 9.101 13.042 -10.224 1.00 30.25 H new ATOM 0 HA ALA A 34 6.324 12.189 -9.659 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.774 14.580 -9.971 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.945 14.339 -8.654 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.497 14.934 -10.237 1.00 71.43 H new ATOM 514 N GLU A 35 5.449 12.733 -12.042 1.00 44.45 N ATOM 515 CA GLU A 35 5.044 12.617 -13.438 1.00 40.10 C ATOM 516 C GLU A 35 5.475 13.847 -14.233 1.00 65.31 C ATOM 517 O GLU A 35 6.034 13.729 -15.323 1.00 72.03 O ATOM 518 CB GLU A 35 3.528 12.437 -13.539 1.00 4.44 C ATOM 519 CG GLU A 35 3.113 11.125 -14.184 1.00 71.32 C ATOM 520 CD GLU A 35 1.640 10.822 -13.994 1.00 53.52 C ATOM 521 OE1 GLU A 35 1.293 9.631 -13.847 1.00 70.20 O ATOM 522 OE2 GLU A 35 0.833 11.775 -13.993 1.00 34.44 O1- ATOM 0 H GLU A 35 4.675 12.828 -11.384 1.00 44.45 H new ATOM 0 HA GLU A 35 5.536 11.741 -13.861 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.096 12.493 -12.540 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.110 13.263 -14.114 1.00 4.44 H new ATOM 0 HG2 GLU A 35 3.338 11.161 -15.250 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.705 10.313 -13.761 1.00 71.32 H new ATOM 529 N SER A 36 5.210 15.025 -13.678 1.00 34.42 N ATOM 530 CA SER A 36 5.566 16.277 -14.337 1.00 13.32 C ATOM 531 C SER A 36 5.589 17.429 -13.337 1.00 32.22 C ATOM 532 O SER A 36 5.399 17.230 -12.138 1.00 5.00 O ATOM 533 CB SER A 36 4.577 16.584 -15.464 1.00 42.31 C ATOM 534 OG SER A 36 3.277 16.816 -14.952 1.00 73.25 O ATOM 0 H SER A 36 4.751 15.139 -12.775 1.00 34.42 H new ATOM 0 HA SER A 36 6.564 16.166 -14.760 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.914 17.459 -16.019 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.551 15.751 -16.167 1.00 42.31 H new ATOM 0 HG SER A 36 2.664 17.012 -15.691 1.00 73.25 H new ATOM 540 N GLY A 37 5.823 18.637 -13.841 1.00 23.42 N ATOM 541 CA GLY A 37 5.867 19.804 -12.980 1.00 64.32 C ATOM 542 C GLY A 37 5.578 21.090 -13.730 1.00 62.21 C ATOM 543 O GLY A 37 5.971 21.242 -14.886 1.00 53.32 O ATOM 0 H GLY A 37 5.983 18.828 -14.830 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.141 19.685 -12.175 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.850 19.872 -12.515 1.00 64.32 H new ATOM 547 N GLU A 38 4.888 22.015 -13.071 1.00 4.13 N ATOM 548 CA GLU A 38 4.545 23.293 -13.686 1.00 53.53 C ATOM 549 C GLU A 38 4.581 24.418 -12.656 1.00 45.35 C ATOM 550 O GLU A 38 4.251 24.217 -11.487 1.00 50.04 O ATOM 551 CB GLU A 38 3.159 23.219 -14.329 1.00 5.33 C ATOM 552 CG GLU A 38 2.025 23.133 -13.321 1.00 62.52 C ATOM 553 CD GLU A 38 0.769 22.518 -13.908 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.051 23.226 -14.645 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.503 21.330 -13.630 1.00 42.11 O1- ATOM 0 H GLU A 38 4.556 21.904 -12.113 1.00 4.13 H new ATOM 0 HA GLU A 38 5.284 23.506 -14.458 1.00 53.53 H new ATOM 0 HB2 GLU A 38 3.011 24.098 -14.956 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.118 22.349 -14.985 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.349 22.541 -12.465 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.797 24.132 -12.950 1.00 62.52 H new ATOM 562 N CYS A 39 4.984 25.605 -13.099 1.00 32.53 N ATOM 563 CA CYS A 39 5.065 26.763 -12.218 1.00 61.25 C ATOM 564 C CYS A 39 3.699 27.428 -12.066 1.00 34.24 C ATOM 565 O CYS A 39 2.979 27.623 -13.046 1.00 51.12 O ATOM 566 CB CYS A 39 6.078 27.773 -12.760 1.00 4.32 C ATOM 567 SG CYS A 39 7.812 27.228 -12.633 1.00 13.33 S ATOM 0 H CYS A 39 5.260 25.789 -14.064 1.00 32.53 H new ATOM 0 HA CYS A 39 5.394 26.419 -11.237 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.848 27.977 -13.806 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.963 28.713 -12.220 1.00 4.32 H new ATOM 695 N ALA A 48 6.404 29.402 -7.601 1.00 25.22 N ATOM 696 CA ALA A 48 6.651 28.129 -6.935 1.00 20.31 C ATOM 697 C ALA A 48 6.587 26.971 -7.925 1.00 62.03 C ATOM 698 O ALA A 48 6.054 27.110 -9.026 1.00 5.43 O ATOM 699 CB ALA A 48 5.650 27.920 -5.809 1.00 11.11 C ATOM 0 HA ALA A 48 7.655 28.156 -6.512 1.00 20.31 H new ATOM 0 HB1 ALA A 48 5.846 26.966 -5.320 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.746 28.726 -5.082 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.639 27.918 -6.217 1.00 11.11 H new ATOM 705 N CYS A 49 7.133 25.827 -7.526 1.00 64.13 N ATOM 706 CA CYS A 49 7.140 24.644 -8.377 1.00 15.45 C ATOM 707 C CYS A 49 6.091 23.636 -7.915 1.00 75.41 C ATOM 708 O CYS A 49 6.129 23.162 -6.780 1.00 63.42 O ATOM 709 CB CYS A 49 8.525 23.994 -8.372 1.00 71.42 C ATOM 710 SG CYS A 49 8.592 22.381 -9.218 1.00 55.34 S ATOM 0 H CYS A 49 7.577 25.695 -6.617 1.00 64.13 H new ATOM 0 HA CYS A 49 6.897 24.956 -9.393 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.234 24.671 -8.847 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.850 23.865 -7.340 1.00 71.42 H new ATOM 715 N TRP A 50 5.158 23.313 -8.803 1.00 1.42 N ATOM 716 CA TRP A 50 4.099 22.361 -8.487 1.00 74.15 C ATOM 717 C TRP A 50 4.382 21.003 -9.119 1.00 11.11 C ATOM 718 O TRP A 50 4.565 20.897 -10.332 1.00 1.23 O ATOM 719 CB TRP A 50 2.748 22.891 -8.971 1.00 4.25 C ATOM 720 CG TRP A 50 1.641 21.887 -8.858 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.298 20.937 -9.777 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.731 21.735 -7.763 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.230 20.203 -9.320 1.00 15.21 N ATOM 724 CE2 TRP A 50 -0.136 20.672 -8.086 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.565 22.390 -6.540 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.152 20.255 -7.231 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.445 21.975 -5.693 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.292 20.915 -6.041 1.00 20.44 C ATOM 0 H TRP A 50 5.113 23.696 -9.747 1.00 1.42 H new ATOM 0 HA TRP A 50 4.066 22.237 -7.405 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.485 23.777 -8.393 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.840 23.204 -10.011 1.00 4.25 H new ATOM 0 HD1 TRP A 50 1.794 20.785 -10.724 1.00 34.40 H new ATOM 0 HE1 TRP A 50 -0.218 19.434 -9.819 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.215 23.206 -6.261 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.807 19.439 -7.498 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.584 22.477 -4.747 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.071 20.613 -5.356 1.00 20.44 H new ATOM 739 N CYS A 51 4.416 19.965 -8.289 1.00 52.11 N ATOM 740 CA CYS A 51 4.677 18.613 -8.766 1.00 24.11 C ATOM 741 C CYS A 51 3.399 17.778 -8.760 1.00 3.13 C ATOM 742 O CYS A 51 2.498 18.008 -7.953 1.00 42.43 O ATOM 743 CB CYS A 51 5.743 17.940 -7.899 1.00 64.12 C ATOM 744 SG CYS A 51 7.435 18.545 -8.199 1.00 12.42 S ATOM 0 H CYS A 51 4.266 20.035 -7.283 1.00 52.11 H new ATOM 0 HA CYS A 51 5.042 18.680 -9.791 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.494 18.095 -6.849 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.716 16.865 -8.077 1.00 64.12 H new ATOM 749 N VAL A 52 3.329 16.807 -9.665 1.00 54.44 N ATOM 750 CA VAL A 52 2.163 15.936 -9.764 1.00 1.41 C ATOM 751 C VAL A 52 2.439 14.575 -9.135 1.00 35.23 C ATOM 752 O VAL A 52 3.552 14.055 -9.216 1.00 32.43 O ATOM 753 CB VAL A 52 1.736 15.735 -11.229 1.00 54.13 C ATOM 754 CG1 VAL A 52 0.547 14.790 -11.314 1.00 63.20 C ATOM 755 CG2 VAL A 52 1.411 17.072 -11.878 1.00 52.22 C ATOM 0 H VAL A 52 4.066 16.603 -10.340 1.00 54.44 H new ATOM 0 HA VAL A 52 1.354 16.426 -9.222 1.00 1.41 H new ATOM 0 HB VAL A 52 2.567 15.286 -11.772 1.00 54.13 H new ATOM 0 HG11 VAL A 52 0.259 14.660 -12.357 1.00 63.20 H new ATOM 0 HG12 VAL A 52 0.819 13.824 -10.890 1.00 63.20 H new ATOM 0 HG13 VAL A 52 -0.291 15.208 -10.756 1.00 63.20 H new ATOM 0 HG21 VAL A 52 1.111 16.910 -12.913 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.597 17.552 -11.335 1.00 52.22 H new ATOM 0 HG23 VAL A 52 2.292 17.713 -11.851 1.00 52.22 H new ATOM 765 N LYS A 53 1.418 14.002 -8.507 1.00 51.52 N ATOM 766 CA LYS A 53 1.548 12.700 -7.864 1.00 13.22 C ATOM 767 C LYS A 53 2.903 12.565 -7.177 1.00 64.34 C ATOM 768 O LYS A 53 3.550 11.519 -7.256 1.00 33.52 O ATOM 769 CB LYS A 53 1.373 11.581 -8.894 1.00 33.14 C ATOM 770 CG LYS A 53 2.454 11.561 -9.961 1.00 4.22 C ATOM 771 CD LYS A 53 2.572 10.192 -10.610 1.00 55.13 C ATOM 772 CE LYS A 53 3.955 9.594 -10.402 1.00 4.23 C ATOM 773 NZ LYS A 53 4.430 8.863 -11.609 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.490 14.419 -8.430 1.00 51.52 H new ATOM 0 HA LYS A 53 0.767 12.616 -7.108 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.366 10.621 -8.378 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.401 11.691 -9.375 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.229 12.307 -10.723 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.410 11.838 -9.517 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.819 9.524 -10.192 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.367 10.275 -11.677 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.661 10.388 -10.157 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.932 8.914 -9.551 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 5.019 8.057 -11.317 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.612 8.516 -12.149 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.992 9.504 -12.205 1.00 64.11 H new ATOM 787 N LEU A 54 3.328 13.628 -6.502 1.00 73.42 N ATOM 788 CA LEU A 54 4.606 13.627 -5.799 1.00 32.35 C ATOM 789 C LEU A 54 4.581 12.654 -4.625 1.00 41.42 C ATOM 790 O LEU A 54 3.650 12.637 -3.820 1.00 13.33 O ATOM 791 CB LEU A 54 4.937 15.036 -5.302 1.00 4.33 C ATOM 792 CG LEU A 54 6.423 15.365 -5.159 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.136 15.205 -6.493 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.607 16.776 -4.620 1.00 71.44 C ATOM 0 H LEU A 54 2.806 14.501 -6.427 1.00 73.42 H new ATOM 0 HA LEU A 54 5.377 13.304 -6.498 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.490 15.756 -5.988 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.459 15.180 -4.333 1.00 4.33 H new ATOM 0 HG LEU A 54 6.864 14.666 -4.449 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.193 15.443 -6.372 1.00 41.40 H new ATOM 0 HD12 LEU A 54 7.033 14.177 -6.839 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.693 15.880 -7.225 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.671 16.993 -4.525 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.151 17.490 -5.306 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.131 16.857 -3.643 1.00 71.44 H new ATOM 806 N PRO A 55 5.630 11.824 -4.523 1.00 2.22 N ATOM 807 CA PRO A 55 5.754 10.834 -3.449 1.00 52.23 C ATOM 808 C PRO A 55 6.007 11.480 -2.091 1.00 61.32 C ATOM 809 O PRO A 55 6.678 12.508 -1.996 1.00 73.55 O ATOM 810 CB PRO A 55 6.961 9.996 -3.876 1.00 12.32 C ATOM 811 CG PRO A 55 7.766 10.905 -4.740 1.00 4.22 C ATOM 812 CD PRO A 55 6.776 11.789 -5.447 1.00 52.32 C ATOM 0 HA PRO A 55 4.840 10.255 -3.322 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.535 9.659 -3.013 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.651 9.104 -4.420 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.461 11.496 -4.144 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.362 10.338 -5.455 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.181 12.786 -5.623 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.496 11.382 -6.419 1.00 52.32 H new ATOM 820 N LYS A 56 5.467 10.871 -1.041 1.00 71.02 N ATOM 821 CA LYS A 56 5.636 11.385 0.313 1.00 11.21 C ATOM 822 C LYS A 56 7.114 11.489 0.675 1.00 14.11 C ATOM 823 O LYS A 56 7.514 12.366 1.440 1.00 22.21 O ATOM 824 CB LYS A 56 4.916 10.481 1.317 1.00 30.52 C ATOM 825 CG LYS A 56 3.403 10.603 1.269 1.00 75.11 C ATOM 826 CD LYS A 56 2.726 9.337 1.766 1.00 40.13 C ATOM 827 CE LYS A 56 1.324 9.621 2.285 1.00 75.31 C ATOM 828 NZ LYS A 56 0.734 8.435 2.965 1.00 44.22 N1+ ATOM 0 H LYS A 56 4.908 10.020 -1.102 1.00 71.02 H new ATOM 0 HA LYS A 56 5.199 12.383 0.353 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.195 9.445 1.125 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.260 10.723 2.323 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.086 11.450 1.878 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.086 10.809 0.247 1.00 75.11 H new ATOM 0 HD2 LYS A 56 2.675 8.609 0.957 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.325 8.890 2.559 1.00 40.13 H new ATOM 0 HE2 LYS A 56 1.357 10.459 2.981 1.00 75.31 H new ATOM 0 HE3 LYS A 56 0.683 9.920 1.456 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 -0.221 8.669 3.304 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 0.679 7.642 2.294 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.332 8.165 3.772 1.00 44.22 H new ATOM 842 N SER A 57 7.920 10.590 0.119 1.00 2.13 N ATOM 843 CA SER A 57 9.353 10.580 0.386 1.00 33.33 C ATOM 844 C SER A 57 9.961 11.958 0.139 1.00 62.13 C ATOM 845 O SER A 57 10.868 12.384 0.853 1.00 23.33 O ATOM 846 CB SER A 57 10.049 9.538 -0.492 1.00 1.10 C ATOM 847 OG SER A 57 9.201 8.431 -0.739 1.00 53.21 O ATOM 0 H SER A 57 7.605 9.859 -0.519 1.00 2.13 H new ATOM 0 HA SER A 57 9.501 10.319 1.434 1.00 33.33 H new ATOM 0 HB2 SER A 57 10.343 9.993 -1.438 1.00 1.10 H new ATOM 0 HB3 SER A 57 10.963 9.198 -0.004 1.00 1.10 H new ATOM 0 HG SER A 57 9.668 7.780 -1.304 1.00 53.21 H new ATOM 853 N GLU A 58 9.454 12.648 -0.877 1.00 1.11 N ATOM 854 CA GLU A 58 9.948 13.977 -1.219 1.00 12.11 C ATOM 855 C GLU A 58 9.400 15.025 -0.255 1.00 61.31 C ATOM 856 O GLU A 58 8.342 14.855 0.351 1.00 74.24 O ATOM 857 CB GLU A 58 9.559 14.336 -2.655 1.00 23.11 C ATOM 858 CG GLU A 58 10.217 13.453 -3.702 1.00 44.10 C ATOM 859 CD GLU A 58 11.709 13.698 -3.819 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.240 14.505 -3.027 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.344 13.084 -4.700 1.00 73.13 O1- ATOM 0 H GLU A 58 8.702 12.310 -1.477 1.00 1.11 H new ATOM 0 HA GLU A 58 11.035 13.965 -1.137 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.476 14.263 -2.758 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.828 15.375 -2.847 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.043 12.407 -3.450 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.747 13.631 -4.669 1.00 44.10 H new ATOM 868 N PRO A 59 10.137 16.136 -0.109 1.00 2.13 N ATOM 869 CA PRO A 59 9.745 17.235 0.779 1.00 51.42 C ATOM 870 C PRO A 59 8.527 17.993 0.262 1.00 2.41 C ATOM 871 O PRO A 59 8.190 17.911 -0.919 1.00 14.50 O ATOM 872 CB PRO A 59 10.978 18.143 0.785 1.00 51.43 C ATOM 873 CG PRO A 59 11.663 17.859 -0.507 1.00 64.20 C ATOM 874 CD PRO A 59 11.409 16.406 -0.801 1.00 62.41 C ATOM 0 HA PRO A 59 9.457 16.877 1.768 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.696 19.193 0.861 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.627 17.925 1.633 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.272 18.492 -1.303 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.732 18.061 -0.435 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.331 16.220 -1.872 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.213 15.773 -0.425 1.00 62.41 H new ATOM 882 N ILE A 60 7.873 18.729 1.154 1.00 53.33 N ATOM 883 CA ILE A 60 6.693 19.503 0.786 1.00 20.21 C ATOM 884 C ILE A 60 6.574 20.762 1.637 1.00 2.51 C ATOM 885 O ILE A 60 7.050 20.805 2.772 1.00 30.11 O ATOM 886 CB ILE A 60 5.405 18.671 0.936 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.351 18.021 2.321 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.327 17.614 -0.155 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.094 17.214 2.560 1.00 71.21 C ATOM 0 H ILE A 60 8.139 18.806 2.136 1.00 53.33 H new ATOM 0 HA ILE A 60 6.814 19.785 -0.260 1.00 20.21 H new ATOM 0 HB ILE A 60 4.547 19.335 0.833 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.218 17.372 2.443 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.424 18.798 3.082 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.412 17.035 -0.035 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.325 18.098 -1.131 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.189 16.951 -0.081 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.123 16.782 3.561 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.223 17.863 2.470 1.00 71.21 H new ATOM 0 HD13 ILE A 60 4.029 16.415 1.822 1.00 71.21 H new ATOM 901 N LYS A 61 5.934 21.786 1.083 1.00 32.50 N ATOM 902 CA LYS A 61 5.749 23.047 1.792 1.00 54.02 C ATOM 903 C LYS A 61 5.136 22.812 3.169 1.00 22.45 C ATOM 904 O LYS A 61 4.147 22.092 3.304 1.00 4.10 O ATOM 905 CB LYS A 61 4.856 23.986 0.978 1.00 71.21 C ATOM 906 CG LYS A 61 4.596 25.319 1.658 1.00 71.34 C ATOM 907 CD LYS A 61 5.887 26.082 1.903 1.00 5.13 C ATOM 908 CE LYS A 61 5.622 27.436 2.541 1.00 15.45 C ATOM 909 NZ LYS A 61 6.819 28.320 2.484 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.534 21.768 0.145 1.00 32.50 H new ATOM 0 HA LYS A 61 6.728 23.509 1.924 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.321 24.167 0.009 1.00 71.21 H new ATOM 0 HB3 LYS A 61 3.903 23.493 0.787 1.00 71.21 H new ATOM 0 HG2 LYS A 61 3.929 25.920 1.040 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.086 25.151 2.607 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.540 25.496 2.549 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.414 26.220 0.959 1.00 5.13 H new ATOM 0 HE2 LYS A 61 4.788 27.920 2.032 1.00 15.45 H new ATOM 0 HE3 LYS A 61 5.323 27.296 3.580 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 6.597 29.233 2.929 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 7.607 27.870 2.991 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 7.089 28.475 1.492 1.00 73.54 H new