USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 302 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 Single : A 5 ASN : amide:sc= -0.433 K(o=-0.43,f=-3.3!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -168:sc=-0.00178 (180deg=-0.117) USER MOD Single : A 11 SER OG : rot 150:sc= -0.151 USER MOD Single : A 13 GLN : amide:sc= -0.585 X(o=-0.58,f=-0.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -157:sc= 1.3 (180deg=0.98) USER MOD Single : A 23 MET CE :methyl 158:sc= -1.85 (180deg=-2.38!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -135:sc= 0 (180deg=-0.963) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= -0.0195 (180deg=-0.266) USER MOD Single : A 34 HIS :FLIP no HD1:sc= -2.15 F(o=-2.9!,f=-2.1) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0119 USER MOD Single : A 38 LYS NZ :NH3+ -151:sc= 0.982 (180deg=0.453) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 3.227 7.359 -1.234 1.00 0.56 N ATOM 11 CA VAL A 2 2.776 6.502 -2.319 1.00 0.51 C ATOM 12 C VAL A 2 1.342 6.052 -2.081 1.00 0.37 C ATOM 13 O VAL A 2 1.093 5.068 -1.378 1.00 0.40 O ATOM 14 CB VAL A 2 3.679 5.259 -2.480 1.00 0.66 C ATOM 15 CG1 VAL A 2 3.265 4.439 -3.695 1.00 1.16 C ATOM 16 CG2 VAL A 2 5.141 5.664 -2.578 1.00 1.02 C ATOM 0 HA VAL A 2 2.831 7.089 -3.236 1.00 0.51 H new ATOM 0 HB VAL A 2 3.556 4.636 -1.594 1.00 0.66 H new ATOM 0 HG11 VAL A 2 3.916 3.570 -3.786 1.00 1.16 H new ATOM 0 HG12 VAL A 2 2.233 4.109 -3.577 1.00 1.16 H new ATOM 0 HG13 VAL A 2 3.349 5.051 -4.593 1.00 1.16 H new ATOM 0 HG21 VAL A 2 5.759 4.773 -2.691 1.00 1.02 H new ATOM 0 HG22 VAL A 2 5.281 6.314 -3.441 1.00 1.02 H new ATOM 0 HG23 VAL A 2 5.433 6.195 -1.672 1.00 1.02 H new ATOM 26 N ILE A 3 0.400 6.793 -2.636 1.00 0.38 N ATOM 27 CA ILE A 3 -0.992 6.444 -2.534 1.00 0.33 C ATOM 28 C ILE A 3 -1.496 5.862 -3.856 1.00 0.33 C ATOM 29 O ILE A 3 -1.443 6.513 -4.904 1.00 0.44 O ATOM 30 CB ILE A 3 -1.834 7.669 -2.116 1.00 0.46 C ATOM 31 CG1 ILE A 3 -3.306 7.307 -2.056 1.00 1.26 C ATOM 32 CG2 ILE A 3 -1.610 8.854 -3.047 1.00 1.18 C ATOM 33 CD1 ILE A 3 -3.623 6.242 -1.030 1.00 1.48 C ATOM 0 H ILE A 3 0.583 7.646 -3.165 1.00 0.38 H new ATOM 0 HA ILE A 3 -1.100 5.682 -1.762 1.00 0.33 H new ATOM 0 HB ILE A 3 -1.506 7.969 -1.121 1.00 0.46 H new ATOM 0 HG12 ILE A 3 -3.884 8.203 -1.829 1.00 1.26 H new ATOM 0 HG13 ILE A 3 -3.628 6.961 -3.038 1.00 1.26 H new ATOM 0 HG21 ILE A 3 -2.220 9.695 -2.719 1.00 1.18 H new ATOM 0 HG22 ILE A 3 -0.558 9.139 -3.026 1.00 1.18 H new ATOM 0 HG23 ILE A 3 -1.891 8.577 -4.063 1.00 1.18 H new ATOM 0 HD11 ILE A 3 -4.693 6.033 -1.041 1.00 1.48 H new ATOM 0 HD12 ILE A 3 -3.073 5.332 -1.268 1.00 1.48 H new ATOM 0 HD13 ILE A 3 -3.333 6.593 -0.040 1.00 1.48 H new ATOM 45 N ILE A 4 -1.958 4.622 -3.801 1.00 0.31 N ATOM 46 CA ILE A 4 -2.424 3.926 -4.992 1.00 0.35 C ATOM 47 C ILE A 4 -3.920 3.645 -4.905 1.00 0.31 C ATOM 48 O ILE A 4 -4.478 3.534 -3.811 1.00 0.29 O ATOM 49 CB ILE A 4 -1.652 2.606 -5.214 1.00 0.41 C ATOM 50 CG1 ILE A 4 -1.839 1.659 -4.027 1.00 0.37 C ATOM 51 CG2 ILE A 4 -0.179 2.901 -5.432 1.00 0.51 C ATOM 52 CD1 ILE A 4 -1.108 0.341 -4.176 1.00 0.47 C ATOM 0 H ILE A 4 -2.021 4.075 -2.942 1.00 0.31 H new ATOM 0 HA ILE A 4 -2.236 4.579 -5.844 1.00 0.35 H new ATOM 0 HB ILE A 4 -2.051 2.115 -6.102 1.00 0.41 H new ATOM 0 HG12 ILE A 4 -1.493 2.155 -3.120 1.00 0.37 H new ATOM 0 HG13 ILE A 4 -2.903 1.461 -3.896 1.00 0.37 H new ATOM 0 HG21 ILE A 4 0.360 1.967 -5.588 1.00 0.51 H new ATOM 0 HG22 ILE A 4 -0.061 3.538 -6.308 1.00 0.51 H new ATOM 0 HG23 ILE A 4 0.224 3.410 -4.556 1.00 0.51 H new ATOM 0 HD11 ILE A 4 -1.288 -0.277 -3.296 1.00 0.47 H new ATOM 0 HD12 ILE A 4 -1.470 -0.178 -5.064 1.00 0.47 H new ATOM 0 HD13 ILE A 4 -0.039 0.527 -4.276 1.00 0.47 H new ATOM 64 N ASN A 5 -4.560 3.523 -6.065 1.00 0.39 N ATOM 65 CA ASN A 5 -6.013 3.398 -6.145 1.00 0.43 C ATOM 66 C ASN A 5 -6.455 1.939 -6.066 1.00 0.41 C ATOM 67 O ASN A 5 -7.528 1.574 -6.554 1.00 0.72 O ATOM 68 CB ASN A 5 -6.537 4.021 -7.446 1.00 0.57 C ATOM 69 CG ASN A 5 -6.181 5.491 -7.597 1.00 1.30 C ATOM 70 OD1 ASN A 5 -5.123 5.944 -7.156 1.00 1.80 O ATOM 71 ND2 ASN A 5 -7.069 6.251 -8.213 1.00 1.92 N ATOM 0 H ASN A 5 -4.090 3.508 -6.970 1.00 0.39 H new ATOM 0 HA ASN A 5 -6.432 3.932 -5.292 1.00 0.43 H new ATOM 0 HB2 ASN A 5 -6.133 3.468 -8.294 1.00 0.57 H new ATOM 0 HB3 ASN A 5 -7.621 3.912 -7.482 1.00 0.57 H new ATOM 0 HD21 ASN A 5 -6.889 7.247 -8.336 1.00 1.92 H new ATOM 0 HD22 ASN A 5 -7.934 5.841 -8.565 1.00 1.92 H new ATOM 78 N VAL A 6 -5.624 1.110 -5.465 1.00 0.35 N ATOM 79 CA VAL A 6 -5.967 -0.282 -5.239 1.00 0.35 C ATOM 80 C VAL A 6 -6.842 -0.387 -3.999 1.00 0.33 C ATOM 81 O VAL A 6 -6.551 0.245 -2.984 1.00 0.34 O ATOM 82 CB VAL A 6 -4.700 -1.147 -5.054 1.00 0.40 C ATOM 83 CG1 VAL A 6 -5.061 -2.603 -4.800 1.00 0.45 C ATOM 84 CG2 VAL A 6 -3.794 -1.034 -6.268 1.00 0.46 C ATOM 0 H VAL A 6 -4.701 1.378 -5.122 1.00 0.35 H new ATOM 0 HA VAL A 6 -6.506 -0.652 -6.111 1.00 0.35 H new ATOM 0 HB VAL A 6 -4.165 -0.772 -4.181 1.00 0.40 H new ATOM 0 HG11 VAL A 6 -4.149 -3.187 -4.674 1.00 0.45 H new ATOM 0 HG12 VAL A 6 -5.666 -2.675 -3.897 1.00 0.45 H new ATOM 0 HG13 VAL A 6 -5.626 -2.991 -5.648 1.00 0.45 H new ATOM 0 HG21 VAL A 6 -2.907 -1.650 -6.119 1.00 0.46 H new ATOM 0 HG22 VAL A 6 -4.329 -1.376 -7.154 1.00 0.46 H new ATOM 0 HG23 VAL A 6 -3.495 0.005 -6.403 1.00 0.46 H new ATOM 94 N LYS A 7 -7.922 -1.156 -4.082 1.00 0.37 N ATOM 95 CA LYS A 7 -8.810 -1.300 -2.942 1.00 0.41 C ATOM 96 C LYS A 7 -8.201 -2.270 -1.942 1.00 0.40 C ATOM 97 O LYS A 7 -7.991 -3.448 -2.232 1.00 0.51 O ATOM 98 CB LYS A 7 -10.211 -1.776 -3.359 1.00 0.54 C ATOM 99 CG LYS A 7 -11.326 -1.287 -2.432 1.00 0.90 C ATOM 100 CD LYS A 7 -11.058 -1.639 -0.976 1.00 0.62 C ATOM 101 CE LYS A 7 -11.953 -0.859 -0.025 1.00 0.68 C ATOM 102 NZ LYS A 7 -13.355 -1.343 -0.054 1.00 1.28 N ATOM 0 H LYS A 7 -8.198 -1.680 -4.913 1.00 0.37 H new ATOM 0 HA LYS A 7 -8.926 -0.319 -2.481 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -10.416 -1.432 -4.373 1.00 0.54 H new ATOM 0 HB3 LYS A 7 -10.223 -2.866 -3.384 1.00 0.54 H new ATOM 0 HG2 LYS A 7 -11.430 -0.206 -2.530 1.00 0.90 H new ATOM 0 HG3 LYS A 7 -12.274 -1.728 -2.742 1.00 0.90 H new ATOM 0 HD2 LYS A 7 -11.215 -2.707 -0.827 1.00 0.62 H new ATOM 0 HD3 LYS A 7 -10.014 -1.434 -0.740 1.00 0.62 H new ATOM 0 HE2 LYS A 7 -11.562 -0.942 0.989 1.00 0.68 H new ATOM 0 HE3 LYS A 7 -11.929 0.198 -0.291 1.00 0.68 H new ATOM 0 HZ1 LYS A 7 -13.929 -0.784 0.609 1.00 1.28 H new ATOM 0 HZ2 LYS A 7 -13.738 -1.241 -1.016 1.00 1.28 H new ATOM 0 HZ3 LYS A 7 -13.382 -2.345 0.225 1.00 1.28 H new ATOM 116 N CYS A 8 -7.928 -1.756 -0.765 1.00 0.35 N ATOM 117 CA CYS A 8 -7.335 -2.532 0.301 1.00 0.38 C ATOM 118 C CYS A 8 -8.362 -3.429 0.997 1.00 0.33 C ATOM 119 O CYS A 8 -8.927 -3.065 2.020 1.00 0.35 O ATOM 120 CB CYS A 8 -6.700 -1.578 1.297 1.00 0.44 C ATOM 121 SG CYS A 8 -7.832 -0.284 1.906 1.00 0.74 S ATOM 0 H CYS A 8 -8.112 -0.783 -0.518 1.00 0.35 H new ATOM 0 HA CYS A 8 -6.579 -3.192 -0.125 1.00 0.38 H new ATOM 0 HB2 CYS A 8 -6.327 -2.150 2.147 1.00 0.44 H new ATOM 0 HB3 CYS A 8 -5.837 -1.102 0.830 1.00 0.44 H new ATOM 126 N LYS A 9 -8.591 -4.621 0.450 1.00 0.35 N ATOM 127 CA LYS A 9 -9.429 -5.619 1.125 1.00 0.37 C ATOM 128 C LYS A 9 -8.796 -5.991 2.467 1.00 0.30 C ATOM 129 O LYS A 9 -9.436 -6.562 3.345 1.00 0.39 O ATOM 130 CB LYS A 9 -9.603 -6.873 0.255 1.00 0.52 C ATOM 131 CG LYS A 9 -10.645 -6.741 -0.852 1.00 1.04 C ATOM 132 CD LYS A 9 -10.299 -5.642 -1.849 1.00 1.20 C ATOM 133 CE LYS A 9 -11.317 -5.565 -2.976 1.00 1.95 C ATOM 134 NZ LYS A 9 -11.297 -6.775 -3.840 1.00 2.62 N ATOM 0 H LYS A 9 -8.214 -4.921 -0.449 1.00 0.35 H new ATOM 0 HA LYS A 9 -10.416 -5.189 1.294 1.00 0.37 H new ATOM 0 HB2 LYS A 9 -8.643 -7.122 -0.196 1.00 0.52 H new ATOM 0 HB3 LYS A 9 -9.879 -7.709 0.898 1.00 0.52 H new ATOM 0 HG2 LYS A 9 -10.733 -7.691 -1.379 1.00 1.04 H new ATOM 0 HG3 LYS A 9 -11.618 -6.531 -0.408 1.00 1.04 H new ATOM 0 HD2 LYS A 9 -10.254 -4.683 -1.333 1.00 1.20 H new ATOM 0 HD3 LYS A 9 -9.309 -5.827 -2.265 1.00 1.20 H new ATOM 0 HE2 LYS A 9 -12.314 -5.440 -2.554 1.00 1.95 H new ATOM 0 HE3 LYS A 9 -11.115 -4.684 -3.585 1.00 1.95 H new ATOM 0 HZ1 LYS A 9 -11.852 -6.596 -4.701 1.00 2.62 H new ATOM 0 HZ2 LYS A 9 -10.316 -6.999 -4.101 1.00 2.62 H new ATOM 0 HZ3 LYS A 9 -11.709 -7.578 -3.323 1.00 2.62 H new ATOM 148 N ILE A 10 -7.522 -5.625 2.574 1.00 0.25 N ATOM 149 CA ILE A 10 -6.687 -5.785 3.758 1.00 0.30 C ATOM 150 C ILE A 10 -5.414 -4.986 3.514 1.00 0.28 C ATOM 151 O ILE A 10 -5.215 -4.486 2.404 1.00 0.32 O ATOM 152 CB ILE A 10 -6.300 -7.254 4.079 1.00 0.47 C ATOM 153 CG1 ILE A 10 -5.990 -8.032 2.796 1.00 0.54 C ATOM 154 CG2 ILE A 10 -7.378 -7.951 4.898 1.00 0.59 C ATOM 155 CD1 ILE A 10 -5.521 -9.450 3.037 1.00 0.78 C ATOM 0 H ILE A 10 -7.021 -5.188 1.800 1.00 0.25 H new ATOM 0 HA ILE A 10 -7.261 -5.436 4.616 1.00 0.30 H new ATOM 0 HB ILE A 10 -5.395 -7.231 4.686 1.00 0.47 H new ATOM 0 HG12 ILE A 10 -6.884 -8.056 2.173 1.00 0.54 H new ATOM 0 HG13 ILE A 10 -5.224 -7.497 2.234 1.00 0.54 H new ATOM 0 HG21 ILE A 10 -7.072 -8.977 5.104 1.00 0.59 H new ATOM 0 HG22 ILE A 10 -7.521 -7.419 5.839 1.00 0.59 H new ATOM 0 HG23 ILE A 10 -8.314 -7.956 4.339 1.00 0.59 H new ATOM 0 HD11 ILE A 10 -5.322 -9.935 2.081 1.00 0.78 H new ATOM 0 HD12 ILE A 10 -4.609 -9.435 3.633 1.00 0.78 H new ATOM 0 HD13 ILE A 10 -6.294 -10.003 3.570 1.00 0.78 H new ATOM 167 N SER A 11 -4.547 -4.872 4.500 1.00 0.29 N ATOM 168 CA SER A 11 -3.312 -4.126 4.313 1.00 0.29 C ATOM 169 C SER A 11 -2.328 -4.933 3.467 1.00 0.29 C ATOM 170 O SER A 11 -1.475 -4.370 2.781 1.00 0.36 O ATOM 171 CB SER A 11 -2.709 -3.762 5.668 1.00 0.35 C ATOM 172 OG SER A 11 -3.600 -2.939 6.405 1.00 0.40 O ATOM 0 H SER A 11 -4.668 -5.279 5.427 1.00 0.29 H new ATOM 0 HA SER A 11 -3.531 -3.201 3.780 1.00 0.29 H new ATOM 0 HB2 SER A 11 -2.493 -4.669 6.232 1.00 0.35 H new ATOM 0 HB3 SER A 11 -1.761 -3.243 5.523 1.00 0.35 H new ATOM 0 HG SER A 11 -3.474 -3.097 7.364 1.00 0.40 H new ATOM 178 N ARG A 12 -2.480 -6.255 3.491 1.00 0.36 N ATOM 179 CA ARG A 12 -1.627 -7.142 2.706 1.00 0.45 C ATOM 180 C ARG A 12 -1.808 -6.895 1.208 1.00 0.44 C ATOM 181 O ARG A 12 -0.861 -7.018 0.432 1.00 0.52 O ATOM 182 CB ARG A 12 -1.928 -8.608 3.031 1.00 0.62 C ATOM 183 CG ARG A 12 -1.708 -8.968 4.492 1.00 0.88 C ATOM 184 CD ARG A 12 -0.261 -8.759 4.910 1.00 1.35 C ATOM 185 NE ARG A 12 -0.067 -8.987 6.343 1.00 1.99 N ATOM 186 CZ ARG A 12 1.115 -8.911 6.956 1.00 2.79 C ATOM 187 NH1 ARG A 12 2.211 -8.625 6.267 1.00 3.13 N ATOM 188 NH2 ARG A 12 1.202 -9.128 8.263 1.00 3.74 N ATOM 0 H ARG A 12 -3.187 -6.736 4.047 1.00 0.36 H new ATOM 0 HA ARG A 12 -0.592 -6.926 2.970 1.00 0.45 H new ATOM 0 HB2 ARG A 12 -2.962 -8.825 2.764 1.00 0.62 H new ATOM 0 HB3 ARG A 12 -1.298 -9.245 2.410 1.00 0.62 H new ATOM 0 HG2 ARG A 12 -2.360 -8.359 5.119 1.00 0.88 H new ATOM 0 HG3 ARG A 12 -1.988 -10.008 4.657 1.00 0.88 H new ATOM 0 HD2 ARG A 12 0.381 -9.435 4.345 1.00 1.35 H new ATOM 0 HD3 ARG A 12 0.046 -7.744 4.659 1.00 1.35 H new ATOM 0 HE ARG A 12 -0.885 -9.218 6.907 1.00 1.99 H new ATOM 0 HH11 ARG A 12 2.153 -8.462 5.262 1.00 3.13 H new ATOM 0 HH12 ARG A 12 3.112 -8.568 6.742 1.00 3.13 H new ATOM 0 HH21 ARG A 12 0.364 -9.353 8.799 1.00 3.74 H new ATOM 0 HH22 ARG A 12 2.107 -9.070 8.731 1.00 3.74 H new ATOM 202 N GLN A 13 -3.029 -6.520 0.818 1.00 0.43 N ATOM 203 CA GLN A 13 -3.345 -6.240 -0.586 1.00 0.58 C ATOM 204 C GLN A 13 -2.460 -5.131 -1.122 1.00 0.48 C ATOM 205 O GLN A 13 -2.121 -5.100 -2.304 1.00 0.62 O ATOM 206 CB GLN A 13 -4.808 -5.819 -0.739 1.00 0.78 C ATOM 207 CG GLN A 13 -5.806 -6.902 -0.379 1.00 0.79 C ATOM 208 CD GLN A 13 -5.679 -8.163 -1.224 1.00 1.32 C ATOM 209 OE1 GLN A 13 -5.931 -9.265 -0.740 1.00 2.20 O ATOM 210 NE2 GLN A 13 -5.313 -8.021 -2.489 1.00 1.58 N ATOM 0 H GLN A 13 -3.816 -6.403 1.456 1.00 0.43 H new ATOM 0 HA GLN A 13 -3.169 -7.155 -1.152 1.00 0.58 H new ATOM 0 HB2 GLN A 13 -4.992 -4.948 -0.110 1.00 0.78 H new ATOM 0 HB3 GLN A 13 -4.980 -5.510 -1.770 1.00 0.78 H new ATOM 0 HG2 GLN A 13 -5.679 -7.166 0.671 1.00 0.79 H new ATOM 0 HG3 GLN A 13 -6.815 -6.504 -0.488 1.00 0.79 H new ATOM 0 HE21 GLN A 13 -5.111 -7.093 -2.860 1.00 1.58 H new ATOM 0 HE22 GLN A 13 -5.233 -8.840 -3.092 1.00 1.58 H new ATOM 219 N CYS A 14 -2.086 -4.235 -0.231 1.00 0.36 N ATOM 220 CA CYS A 14 -1.325 -3.057 -0.591 1.00 0.44 C ATOM 221 C CYS A 14 0.162 -3.288 -0.398 1.00 0.31 C ATOM 222 O CYS A 14 0.972 -2.954 -1.256 1.00 0.30 O ATOM 223 CB CYS A 14 -1.774 -1.898 0.288 1.00 0.66 C ATOM 224 SG CYS A 14 -3.582 -1.775 0.437 1.00 1.18 S ATOM 0 H CYS A 14 -2.302 -4.304 0.764 1.00 0.36 H new ATOM 0 HA CYS A 14 -1.501 -2.831 -1.643 1.00 0.44 H new ATOM 0 HB2 CYS A 14 -1.341 -2.014 1.281 1.00 0.66 H new ATOM 0 HB3 CYS A 14 -1.385 -0.966 -0.123 1.00 0.66 H new ATOM 229 N LEU A 15 0.512 -3.885 0.725 1.00 0.29 N ATOM 230 CA LEU A 15 1.902 -4.007 1.116 1.00 0.27 C ATOM 231 C LEU A 15 2.643 -5.062 0.297 1.00 0.25 C ATOM 232 O LEU A 15 3.866 -4.996 0.160 1.00 0.27 O ATOM 233 CB LEU A 15 1.992 -4.324 2.602 1.00 0.37 C ATOM 234 CG LEU A 15 3.406 -4.336 3.166 1.00 0.73 C ATOM 235 CD1 LEU A 15 4.029 -2.952 3.065 1.00 1.08 C ATOM 236 CD2 LEU A 15 3.402 -4.824 4.606 1.00 1.31 C ATOM 0 H LEU A 15 -0.150 -4.294 1.384 1.00 0.29 H new ATOM 0 HA LEU A 15 2.388 -3.052 0.916 1.00 0.27 H new ATOM 0 HB2 LEU A 15 1.402 -3.591 3.152 1.00 0.37 H new ATOM 0 HB3 LEU A 15 1.536 -5.298 2.780 1.00 0.37 H new ATOM 0 HG LEU A 15 4.009 -5.026 2.576 1.00 0.73 H new ATOM 0 HD11 LEU A 15 5.040 -2.977 3.472 1.00 1.08 H new ATOM 0 HD12 LEU A 15 4.067 -2.645 2.020 1.00 1.08 H new ATOM 0 HD13 LEU A 15 3.428 -2.240 3.630 1.00 1.08 H new ATOM 0 HD21 LEU A 15 4.421 -4.826 4.992 1.00 1.31 H new ATOM 0 HD22 LEU A 15 2.785 -4.161 5.213 1.00 1.31 H new ATOM 0 HD23 LEU A 15 2.997 -5.835 4.646 1.00 1.31 H new ATOM 248 N LYS A 16 1.917 -6.032 -0.249 1.00 0.32 N ATOM 249 CA LYS A 16 2.543 -7.063 -1.068 1.00 0.41 C ATOM 250 C LYS A 16 3.191 -6.455 -2.324 1.00 0.38 C ATOM 251 O LYS A 16 4.378 -6.681 -2.565 1.00 0.42 O ATOM 252 CB LYS A 16 1.546 -8.183 -1.418 1.00 0.52 C ATOM 253 CG LYS A 16 2.096 -9.237 -2.371 1.00 0.70 C ATOM 254 CD LYS A 16 3.351 -9.904 -1.825 1.00 0.86 C ATOM 255 CE LYS A 16 3.098 -10.593 -0.494 1.00 1.60 C ATOM 256 NZ LYS A 16 4.338 -11.205 0.047 1.00 2.13 N ATOM 0 H LYS A 16 0.907 -6.126 -0.141 1.00 0.32 H new ATOM 0 HA LYS A 16 3.341 -7.519 -0.482 1.00 0.41 H new ATOM 0 HB2 LYS A 16 1.230 -8.673 -0.497 1.00 0.52 H new ATOM 0 HB3 LYS A 16 0.657 -7.736 -1.863 1.00 0.52 H new ATOM 0 HG2 LYS A 16 1.333 -9.994 -2.553 1.00 0.70 H new ATOM 0 HG3 LYS A 16 2.321 -8.774 -3.332 1.00 0.70 H new ATOM 0 HD2 LYS A 16 3.717 -10.634 -2.547 1.00 0.86 H new ATOM 0 HD3 LYS A 16 4.135 -9.156 -1.703 1.00 0.86 H new ATOM 0 HE2 LYS A 16 2.705 -9.871 0.222 1.00 1.60 H new ATOM 0 HE3 LYS A 16 2.337 -11.363 -0.621 1.00 1.60 H new ATOM 0 HZ1 LYS A 16 4.130 -11.666 0.955 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 4.698 -11.912 -0.626 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 5.056 -10.466 0.191 1.00 2.13 H new ATOM 270 N PRO A 17 2.458 -5.655 -3.137 1.00 0.37 N ATOM 271 CA PRO A 17 3.049 -4.981 -4.295 1.00 0.40 C ATOM 272 C PRO A 17 3.926 -3.798 -3.886 1.00 0.31 C ATOM 273 O PRO A 17 4.753 -3.324 -4.665 1.00 0.34 O ATOM 274 CB PRO A 17 1.838 -4.485 -5.104 1.00 0.49 C ATOM 275 CG PRO A 17 0.641 -5.104 -4.464 1.00 0.53 C ATOM 276 CD PRO A 17 1.021 -5.357 -3.038 1.00 0.41 C ATOM 0 HA PRO A 17 3.699 -5.652 -4.856 1.00 0.40 H new ATOM 0 HB2 PRO A 17 1.773 -3.397 -5.084 1.00 0.49 H new ATOM 0 HB3 PRO A 17 1.919 -4.780 -6.150 1.00 0.49 H new ATOM 0 HG2 PRO A 17 -0.222 -4.441 -4.526 1.00 0.53 H new ATOM 0 HG3 PRO A 17 0.366 -6.032 -4.965 1.00 0.53 H new ATOM 0 HD2 PRO A 17 0.830 -4.489 -2.407 1.00 0.41 H new ATOM 0 HD3 PRO A 17 0.463 -6.190 -2.611 1.00 0.41 H new ATOM 284 N CYS A 18 3.750 -3.321 -2.660 1.00 0.26 N ATOM 285 CA CYS A 18 4.491 -2.157 -2.206 1.00 0.23 C ATOM 286 C CYS A 18 5.887 -2.536 -1.723 1.00 0.19 C ATOM 287 O CYS A 18 6.870 -2.029 -2.257 1.00 0.21 O ATOM 288 CB CYS A 18 3.710 -1.387 -1.138 1.00 0.27 C ATOM 289 SG CYS A 18 2.329 -0.407 -1.826 1.00 0.36 S ATOM 0 H CYS A 18 3.109 -3.717 -1.972 1.00 0.26 H new ATOM 0 HA CYS A 18 4.619 -1.492 -3.060 1.00 0.23 H new ATOM 0 HB2 CYS A 18 3.318 -2.092 -0.405 1.00 0.27 H new ATOM 0 HB3 CYS A 18 4.391 -0.721 -0.608 1.00 0.27 H new ATOM 294 N LYS A 19 5.994 -3.441 -0.752 1.00 0.21 N ATOM 295 CA LYS A 19 7.309 -3.858 -0.254 1.00 0.26 C ATOM 296 C LYS A 19 8.166 -4.404 -1.384 1.00 0.30 C ATOM 297 O LYS A 19 9.369 -4.147 -1.435 1.00 0.38 O ATOM 298 CB LYS A 19 7.206 -4.922 0.843 1.00 0.37 C ATOM 299 CG LYS A 19 7.051 -4.370 2.249 1.00 0.59 C ATOM 300 CD LYS A 19 7.307 -5.464 3.281 1.00 0.77 C ATOM 301 CE LYS A 19 6.909 -5.049 4.691 1.00 1.16 C ATOM 302 NZ LYS A 19 7.640 -3.847 5.169 1.00 1.65 N ATOM 0 H LYS A 19 5.201 -3.895 -0.299 1.00 0.21 H new ATOM 0 HA LYS A 19 7.772 -2.967 0.171 1.00 0.26 H new ATOM 0 HB2 LYS A 19 6.356 -5.568 0.625 1.00 0.37 H new ATOM 0 HB3 LYS A 19 8.098 -5.547 0.809 1.00 0.37 H new ATOM 0 HG2 LYS A 19 7.748 -3.546 2.402 1.00 0.59 H new ATOM 0 HG3 LYS A 19 6.047 -3.966 2.379 1.00 0.59 H new ATOM 0 HD2 LYS A 19 6.752 -6.359 3.000 1.00 0.77 H new ATOM 0 HD3 LYS A 19 8.365 -5.728 3.270 1.00 0.77 H new ATOM 0 HE2 LYS A 19 5.838 -4.850 4.717 1.00 1.16 H new ATOM 0 HE3 LYS A 19 7.096 -5.877 5.374 1.00 1.16 H new ATOM 0 HZ1 LYS A 19 7.642 -3.833 6.209 1.00 1.65 H new ATOM 0 HZ2 LYS A 19 8.620 -3.875 4.821 1.00 1.65 H new ATOM 0 HZ3 LYS A 19 7.171 -2.990 4.812 1.00 1.65 H new ATOM 316 N ASP A 20 7.531 -5.135 -2.294 1.00 0.32 N ATOM 317 CA ASP A 20 8.232 -5.758 -3.412 1.00 0.41 C ATOM 318 C ASP A 20 8.800 -4.706 -4.361 1.00 0.38 C ATOM 319 O ASP A 20 9.850 -4.906 -4.969 1.00 0.48 O ATOM 320 CB ASP A 20 7.287 -6.689 -4.174 1.00 0.50 C ATOM 321 CG ASP A 20 8.009 -7.528 -5.208 1.00 0.75 C ATOM 322 OD1 ASP A 20 8.501 -8.625 -4.862 1.00 0.87 O ATOM 323 OD2 ASP A 20 8.083 -7.095 -6.377 1.00 1.03 O ATOM 0 H ASP A 20 6.526 -5.311 -2.279 1.00 0.32 H new ATOM 0 HA ASP A 20 9.062 -6.338 -3.008 1.00 0.41 H new ATOM 0 HB2 ASP A 20 6.781 -7.346 -3.467 1.00 0.50 H new ATOM 0 HB3 ASP A 20 6.516 -6.096 -4.666 1.00 0.50 H new ATOM 328 N ALA A 21 8.107 -3.583 -4.480 1.00 0.33 N ATOM 329 CA ALA A 21 8.548 -2.503 -5.350 1.00 0.38 C ATOM 330 C ALA A 21 9.434 -1.514 -4.598 1.00 0.40 C ATOM 331 O ALA A 21 10.081 -0.658 -5.207 1.00 0.70 O ATOM 332 CB ALA A 21 7.352 -1.786 -5.952 1.00 0.42 C ATOM 0 H ALA A 21 7.236 -3.396 -3.984 1.00 0.33 H new ATOM 0 HA ALA A 21 9.139 -2.941 -6.154 1.00 0.38 H new ATOM 0 HB1 ALA A 21 7.699 -0.981 -6.600 1.00 0.42 H new ATOM 0 HB2 ALA A 21 6.760 -2.492 -6.535 1.00 0.42 H new ATOM 0 HB3 ALA A 21 6.738 -1.370 -5.154 1.00 0.42 H new ATOM 338 N GLY A 22 9.460 -1.637 -3.280 1.00 0.42 N ATOM 339 CA GLY A 22 10.279 -0.758 -2.470 1.00 0.47 C ATOM 340 C GLY A 22 9.466 0.203 -1.636 1.00 0.44 C ATOM 341 O GLY A 22 9.758 1.396 -1.593 1.00 0.81 O ATOM 0 H GLY A 22 8.928 -2.331 -2.755 1.00 0.42 H new ATOM 0 HA2 GLY A 22 10.907 -1.359 -1.813 1.00 0.47 H new ATOM 0 HA3 GLY A 22 10.947 -0.192 -3.119 1.00 0.47 H new ATOM 345 N MET A 23 8.435 -0.311 -0.990 1.00 0.47 N ATOM 346 CA MET A 23 7.687 0.449 -0.007 1.00 0.43 C ATOM 347 C MET A 23 7.626 -0.296 1.298 1.00 0.45 C ATOM 348 O MET A 23 6.942 -1.305 1.439 1.00 0.67 O ATOM 349 CB MET A 23 6.268 0.764 -0.465 1.00 0.62 C ATOM 350 CG MET A 23 6.195 1.778 -1.590 1.00 1.16 C ATOM 351 SD MET A 23 6.634 1.086 -3.200 1.00 1.80 S ATOM 352 CE MET A 23 6.550 2.547 -4.235 1.00 2.07 C ATOM 0 H MET A 23 8.095 -1.262 -1.131 1.00 0.47 H new ATOM 0 HA MET A 23 8.217 1.393 0.121 1.00 0.43 H new ATOM 0 HB2 MET A 23 5.788 -0.159 -0.790 1.00 0.62 H new ATOM 0 HB3 MET A 23 5.697 1.138 0.385 1.00 0.62 H new ATOM 0 HG2 MET A 23 5.185 2.184 -1.639 1.00 1.16 H new ATOM 0 HG3 MET A 23 6.862 2.610 -1.365 1.00 1.16 H new ATOM 0 HE1 MET A 23 7.149 2.392 -5.132 1.00 2.07 H new ATOM 0 HE2 MET A 23 5.514 2.733 -4.518 1.00 2.07 H new ATOM 0 HE3 MET A 23 6.936 3.405 -3.685 1.00 2.07 H new ATOM 362 N ARG A 24 8.391 0.219 2.231 1.00 0.39 N ATOM 363 CA ARG A 24 8.397 -0.229 3.596 1.00 0.54 C ATOM 364 C ARG A 24 6.986 -0.374 4.160 1.00 0.59 C ATOM 365 O ARG A 24 6.619 -1.435 4.653 1.00 0.81 O ATOM 366 CB ARG A 24 9.168 0.775 4.432 1.00 0.61 C ATOM 367 CG ARG A 24 9.546 0.198 5.765 1.00 0.94 C ATOM 368 CD ARG A 24 9.202 1.124 6.920 1.00 1.28 C ATOM 369 NE ARG A 24 9.872 2.419 6.828 1.00 1.86 N ATOM 370 CZ ARG A 24 10.315 3.097 7.885 1.00 2.50 C ATOM 371 NH1 ARG A 24 10.197 2.587 9.104 1.00 2.78 N ATOM 372 NH2 ARG A 24 10.878 4.282 7.727 1.00 3.36 N ATOM 0 H ARG A 24 9.043 0.983 2.053 1.00 0.39 H new ATOM 0 HA ARG A 24 8.867 -1.212 3.629 1.00 0.54 H new ATOM 0 HB2 ARG A 24 10.067 1.082 3.898 1.00 0.61 H new ATOM 0 HB3 ARG A 24 8.563 1.670 4.579 1.00 0.61 H new ATOM 0 HG2 ARG A 24 9.035 -0.755 5.903 1.00 0.94 H new ATOM 0 HG3 ARG A 24 10.616 -0.010 5.777 1.00 0.94 H new ATOM 0 HD2 ARG A 24 8.123 1.279 6.946 1.00 1.28 H new ATOM 0 HD3 ARG A 24 9.477 0.644 7.859 1.00 1.28 H new ATOM 0 HE ARG A 24 10.008 2.826 5.903 1.00 1.86 H new ATOM 0 HH11 ARG A 24 9.766 1.672 9.234 1.00 2.78 H new ATOM 0 HH12 ARG A 24 10.538 3.110 9.911 1.00 2.78 H new ATOM 0 HH21 ARG A 24 10.974 4.680 6.793 1.00 3.36 H new ATOM 0 HH22 ARG A 24 11.216 4.798 8.539 1.00 3.36 H new ATOM 386 N PHE A 25 6.208 0.696 4.092 1.00 0.42 N ATOM 387 CA PHE A 25 4.858 0.684 4.644 1.00 0.46 C ATOM 388 C PHE A 25 3.822 0.457 3.557 1.00 0.42 C ATOM 389 O PHE A 25 4.081 0.695 2.376 1.00 0.51 O ATOM 390 CB PHE A 25 4.545 1.991 5.380 1.00 0.54 C ATOM 391 CG PHE A 25 5.253 2.138 6.695 1.00 0.72 C ATOM 392 CD1 PHE A 25 5.020 1.240 7.724 1.00 0.98 C ATOM 393 CD2 PHE A 25 6.137 3.182 6.909 1.00 0.84 C ATOM 394 CE1 PHE A 25 5.655 1.379 8.942 1.00 1.25 C ATOM 395 CE2 PHE A 25 6.776 3.326 8.125 1.00 1.09 C ATOM 396 CZ PHE A 25 6.537 2.423 9.143 1.00 1.26 C ATOM 0 H PHE A 25 6.484 1.579 3.663 1.00 0.42 H new ATOM 0 HA PHE A 25 4.813 -0.141 5.355 1.00 0.46 H new ATOM 0 HB2 PHE A 25 4.814 2.830 4.739 1.00 0.54 H new ATOM 0 HB3 PHE A 25 3.470 2.052 5.549 1.00 0.54 H new ATOM 0 HD1 PHE A 25 4.333 0.421 7.571 1.00 0.98 H new ATOM 0 HD2 PHE A 25 6.329 3.891 6.117 1.00 0.84 H new ATOM 0 HE1 PHE A 25 5.463 0.673 9.736 1.00 1.25 H new ATOM 0 HE2 PHE A 25 7.463 4.145 8.280 1.00 1.09 H new ATOM 0 HZ PHE A 25 7.038 2.533 10.093 1.00 1.26 H new ATOM 406 N GLY A 26 2.654 0.003 3.979 1.00 0.49 N ATOM 407 CA GLY A 26 1.556 -0.253 3.072 1.00 0.48 C ATOM 408 C GLY A 26 0.306 -0.590 3.849 1.00 0.50 C ATOM 409 O GLY A 26 0.069 -1.750 4.188 1.00 0.74 O ATOM 0 H GLY A 26 2.444 -0.197 4.957 1.00 0.49 H new ATOM 0 HA2 GLY A 26 1.380 0.622 2.447 1.00 0.48 H new ATOM 0 HA3 GLY A 26 1.811 -1.076 2.404 1.00 0.48 H new ATOM 413 N LYS A 27 -0.489 0.423 4.150 1.00 0.35 N ATOM 414 CA LYS A 27 -1.607 0.261 5.060 1.00 0.38 C ATOM 415 C LYS A 27 -2.910 0.639 4.375 1.00 0.28 C ATOM 416 O LYS A 27 -2.970 1.617 3.625 1.00 0.28 O ATOM 417 CB LYS A 27 -1.395 1.131 6.306 1.00 0.53 C ATOM 418 CG LYS A 27 -2.360 0.824 7.438 1.00 1.26 C ATOM 419 CD LYS A 27 -2.054 -0.519 8.081 1.00 1.75 C ATOM 420 CE LYS A 27 -3.063 -0.859 9.163 1.00 2.33 C ATOM 421 NZ LYS A 27 -2.683 -2.085 9.909 1.00 2.91 N ATOM 0 H LYS A 27 -0.380 1.366 3.777 1.00 0.35 H new ATOM 0 HA LYS A 27 -1.665 -0.785 5.360 1.00 0.38 H new ATOM 0 HB2 LYS A 27 -0.374 0.995 6.664 1.00 0.53 H new ATOM 0 HB3 LYS A 27 -1.498 2.180 6.027 1.00 0.53 H new ATOM 0 HG2 LYS A 27 -2.302 1.611 8.190 1.00 1.26 H new ATOM 0 HG3 LYS A 27 -3.381 0.822 7.057 1.00 1.26 H new ATOM 0 HD2 LYS A 27 -2.059 -1.298 7.319 1.00 1.75 H new ATOM 0 HD3 LYS A 27 -1.052 -0.499 8.509 1.00 1.75 H new ATOM 0 HE2 LYS A 27 -3.146 -0.023 9.857 1.00 2.33 H new ATOM 0 HE3 LYS A 27 -4.046 -0.998 8.712 1.00 2.33 H new ATOM 0 HZ1 LYS A 27 -3.397 -2.283 10.639 1.00 2.91 H new ATOM 0 HZ2 LYS A 27 -2.628 -2.889 9.251 1.00 2.91 H new ATOM 0 HZ3 LYS A 27 -1.757 -1.944 10.361 1.00 2.91 H new ATOM 435 N CYS A 28 -3.945 -0.148 4.624 1.00 0.28 N ATOM 436 CA CYS A 28 -5.266 0.151 4.106 1.00 0.27 C ATOM 437 C CYS A 28 -5.837 1.366 4.818 1.00 0.29 C ATOM 438 O CYS A 28 -5.943 1.381 6.044 1.00 0.40 O ATOM 439 CB CYS A 28 -6.193 -1.047 4.285 1.00 0.38 C ATOM 440 SG CYS A 28 -7.930 -0.688 3.885 1.00 0.76 S ATOM 0 H CYS A 28 -3.893 -1.000 5.183 1.00 0.28 H new ATOM 0 HA CYS A 28 -5.184 0.368 3.041 1.00 0.27 H new ATOM 0 HB2 CYS A 28 -5.844 -1.863 3.653 1.00 0.38 H new ATOM 0 HB3 CYS A 28 -6.130 -1.394 5.317 1.00 0.38 H new ATOM 445 N MET A 29 -6.185 2.386 4.051 1.00 0.29 N ATOM 446 CA MET A 29 -6.678 3.628 4.621 1.00 0.37 C ATOM 447 C MET A 29 -7.860 4.159 3.829 1.00 0.48 C ATOM 448 O MET A 29 -7.691 4.699 2.736 1.00 0.52 O ATOM 449 CB MET A 29 -5.572 4.686 4.669 1.00 0.43 C ATOM 450 CG MET A 29 -4.542 4.448 5.764 1.00 0.67 C ATOM 451 SD MET A 29 -5.247 4.595 7.420 1.00 1.60 S ATOM 452 CE MET A 29 -3.810 4.253 8.436 1.00 2.08 C ATOM 0 H MET A 29 -6.135 2.378 3.032 1.00 0.29 H new ATOM 0 HA MET A 29 -7.005 3.414 5.639 1.00 0.37 H new ATOM 0 HB2 MET A 29 -5.064 4.712 3.705 1.00 0.43 H new ATOM 0 HB3 MET A 29 -6.026 5.666 4.816 1.00 0.43 H new ATOM 0 HG2 MET A 29 -4.111 3.454 5.643 1.00 0.67 H new ATOM 0 HG3 MET A 29 -3.728 5.164 5.654 1.00 0.67 H new ATOM 0 HE1 MET A 29 -4.084 3.563 9.234 1.00 2.08 H new ATOM 0 HE2 MET A 29 -3.028 3.805 7.822 1.00 2.08 H new ATOM 0 HE3 MET A 29 -3.442 5.182 8.871 1.00 2.08 H new ATOM 462 N ASN A 30 -9.057 3.958 4.370 1.00 0.70 N ATOM 463 CA ASN A 30 -10.280 4.543 3.817 1.00 0.91 C ATOM 464 C ASN A 30 -10.587 4.002 2.428 1.00 0.85 C ATOM 465 O ASN A 30 -11.377 4.579 1.682 1.00 1.57 O ATOM 466 CB ASN A 30 -10.178 6.073 3.777 1.00 1.12 C ATOM 467 CG ASN A 30 -10.045 6.678 5.161 1.00 1.86 C ATOM 468 OD1 ASN A 30 -8.936 6.861 5.671 1.00 2.69 O ATOM 469 ND2 ASN A 30 -11.171 6.974 5.787 1.00 2.32 N ATOM 0 H ASN A 30 -9.210 3.387 5.202 1.00 0.70 H new ATOM 0 HA ASN A 30 -11.101 4.259 4.475 1.00 0.91 H new ATOM 0 HB2 ASN A 30 -9.318 6.362 3.173 1.00 1.12 H new ATOM 0 HB3 ASN A 30 -11.063 6.481 3.288 1.00 1.12 H new ATOM 0 HD21 ASN A 30 -11.143 7.369 6.727 1.00 2.32 H new ATOM 0 HD22 ASN A 30 -12.068 6.807 5.330 1.00 2.32 H new ATOM 476 N GLY A 31 -9.955 2.894 2.081 1.00 0.48 N ATOM 477 CA GLY A 31 -10.235 2.251 0.815 1.00 0.49 C ATOM 478 C GLY A 31 -9.042 2.254 -0.106 1.00 0.35 C ATOM 479 O GLY A 31 -8.945 1.423 -1.006 1.00 0.42 O ATOM 0 H GLY A 31 -9.252 2.427 2.654 1.00 0.48 H new ATOM 0 HA2 GLY A 31 -10.550 1.223 0.994 1.00 0.49 H new ATOM 0 HA3 GLY A 31 -11.068 2.759 0.329 1.00 0.49 H new ATOM 483 N LYS A 32 -8.129 3.184 0.131 1.00 0.32 N ATOM 484 CA LYS A 32 -6.930 3.301 -0.678 1.00 0.26 C ATOM 485 C LYS A 32 -5.733 2.719 0.050 1.00 0.22 C ATOM 486 O LYS A 32 -5.749 2.552 1.272 1.00 0.25 O ATOM 487 CB LYS A 32 -6.651 4.760 -1.020 1.00 0.36 C ATOM 488 CG LYS A 32 -7.699 5.392 -1.916 1.00 0.87 C ATOM 489 CD LYS A 32 -7.292 6.794 -2.337 1.00 1.25 C ATOM 490 CE LYS A 32 -8.398 7.494 -3.107 1.00 1.57 C ATOM 491 NZ LYS A 32 -9.592 7.740 -2.254 1.00 1.91 N ATOM 0 H LYS A 32 -8.199 3.871 0.882 1.00 0.32 H new ATOM 0 HA LYS A 32 -7.095 2.742 -1.599 1.00 0.26 H new ATOM 0 HB2 LYS A 32 -6.584 5.333 -0.095 1.00 0.36 H new ATOM 0 HB3 LYS A 32 -5.679 4.829 -1.509 1.00 0.36 H new ATOM 0 HG2 LYS A 32 -7.846 4.772 -2.801 1.00 0.87 H new ATOM 0 HG3 LYS A 32 -8.654 5.430 -1.392 1.00 0.87 H new ATOM 0 HD2 LYS A 32 -7.037 7.379 -1.454 1.00 1.25 H new ATOM 0 HD3 LYS A 32 -6.395 6.742 -2.955 1.00 1.25 H new ATOM 0 HE2 LYS A 32 -8.027 8.442 -3.496 1.00 1.57 H new ATOM 0 HE3 LYS A 32 -8.683 6.887 -3.966 1.00 1.57 H new ATOM 0 HZ1 LYS A 32 -10.207 8.443 -2.712 1.00 1.91 H new ATOM 0 HZ2 LYS A 32 -10.117 6.851 -2.127 1.00 1.91 H new ATOM 0 HZ3 LYS A 32 -9.288 8.098 -1.326 1.00 1.91 H new ATOM 505 N CYS A 33 -4.693 2.425 -0.702 1.00 0.22 N ATOM 506 CA CYS A 33 -3.491 1.854 -0.135 1.00 0.24 C ATOM 507 C CYS A 33 -2.427 2.919 0.078 1.00 0.24 C ATOM 508 O CYS A 33 -1.870 3.464 -0.879 1.00 0.34 O ATOM 509 CB CYS A 33 -2.964 0.750 -1.038 1.00 0.31 C ATOM 510 SG CYS A 33 -4.089 -0.671 -1.176 1.00 0.76 S ATOM 0 H CYS A 33 -4.657 2.573 -1.711 1.00 0.22 H new ATOM 0 HA CYS A 33 -3.739 1.429 0.838 1.00 0.24 H new ATOM 0 HB2 CYS A 33 -2.784 1.159 -2.032 1.00 0.31 H new ATOM 0 HB3 CYS A 33 -2.003 0.407 -0.656 1.00 0.31 H new ATOM 515 N HIS A 34 -2.174 3.228 1.337 1.00 0.20 N ATOM 516 CA HIS A 34 -1.148 4.185 1.700 1.00 0.22 C ATOM 517 C HIS A 34 0.175 3.480 1.953 1.00 0.22 C ATOM 518 O HIS A 34 0.359 2.841 2.989 1.00 0.29 O ATOM 519 CB HIS A 34 -1.571 4.965 2.941 1.00 0.30 C ATOM 520 CG HIS A 34 -2.224 6.269 2.627 1.00 0.46 C ATOM 521 ND1 HIS A 34 -3.495 6.556 2.275 1.00 1.28 N flip ATOM 522 CD2 HIS A 34 -1.549 7.467 2.645 1.00 0.74 C flip ATOM 523 CE1 HIS A 34 -3.565 7.909 2.081 1.00 1.23 C flip ATOM 524 NE2 HIS A 34 -2.378 8.437 2.314 1.00 0.68 N flip ATOM 0 H HIS A 34 -2.671 2.825 2.131 1.00 0.20 H new ATOM 0 HA HIS A 34 -1.017 4.881 0.871 1.00 0.22 H new ATOM 0 HB2 HIS A 34 -2.258 4.355 3.528 1.00 0.30 H new ATOM 0 HB3 HIS A 34 -0.695 5.146 3.563 1.00 0.30 H new ATOM 0 HD2 HIS A 34 -0.505 7.593 2.891 1.00 0.74 H new ATOM 0 HE1 HIS A 34 -4.448 8.456 1.785 1.00 1.23 H new ATOM 0 HE2 HIS A 34 -2.142 9.427 2.249 1.00 0.68 H new ATOM 533 N CYS A 35 1.083 3.581 0.998 1.00 0.23 N ATOM 534 CA CYS A 35 2.384 2.957 1.119 1.00 0.28 C ATOM 535 C CYS A 35 3.481 4.005 1.288 1.00 0.27 C ATOM 536 O CYS A 35 3.368 5.135 0.810 1.00 0.43 O ATOM 537 CB CYS A 35 2.669 2.075 -0.100 1.00 0.38 C ATOM 538 SG CYS A 35 1.577 0.618 -0.241 1.00 0.53 S ATOM 0 H CYS A 35 0.940 4.092 0.127 1.00 0.23 H new ATOM 0 HA CYS A 35 2.377 2.329 2.010 1.00 0.28 H new ATOM 0 HB2 CYS A 35 2.569 2.678 -1.002 1.00 0.38 H new ATOM 0 HB3 CYS A 35 3.704 1.736 -0.055 1.00 0.38 H new ATOM 543 N THR A 36 4.531 3.624 1.991 1.00 0.29 N ATOM 544 CA THR A 36 5.667 4.497 2.232 1.00 0.33 C ATOM 545 C THR A 36 6.939 3.773 1.806 1.00 0.30 C ATOM 546 O THR A 36 7.132 2.619 2.174 1.00 0.31 O ATOM 547 CB THR A 36 5.743 4.873 3.727 1.00 0.43 C ATOM 548 OG1 THR A 36 4.439 5.255 4.187 1.00 0.56 O ATOM 549 CG2 THR A 36 6.717 6.014 3.968 1.00 0.52 C ATOM 0 H THR A 36 4.621 2.699 2.412 1.00 0.29 H new ATOM 0 HA THR A 36 5.555 5.415 1.655 1.00 0.33 H new ATOM 0 HB THR A 36 6.100 4.003 4.278 1.00 0.43 H new ATOM 0 HG1 THR A 36 4.484 5.493 5.137 1.00 0.56 H new ATOM 0 HG21 THR A 36 6.744 6.251 5.032 1.00 0.52 H new ATOM 0 HG22 THR A 36 7.713 5.719 3.637 1.00 0.52 H new ATOM 0 HG23 THR A 36 6.394 6.892 3.409 1.00 0.52 H new ATOM 557 N PRO A 37 7.815 4.436 1.026 1.00 0.39 N ATOM 558 CA PRO A 37 8.964 3.791 0.374 1.00 0.46 C ATOM 559 C PRO A 37 9.929 3.150 1.361 1.00 0.50 C ATOM 560 O PRO A 37 10.147 3.654 2.463 1.00 0.76 O ATOM 561 CB PRO A 37 9.658 4.936 -0.376 1.00 0.65 C ATOM 562 CG PRO A 37 8.636 6.014 -0.469 1.00 0.71 C ATOM 563 CD PRO A 37 7.789 5.880 0.763 1.00 0.53 C ATOM 0 HA PRO A 37 8.638 2.975 -0.271 1.00 0.46 H new ATOM 0 HB2 PRO A 37 10.544 5.278 0.159 1.00 0.65 H new ATOM 0 HB3 PRO A 37 9.986 4.617 -1.365 1.00 0.65 H new ATOM 0 HG2 PRO A 37 9.106 6.996 -0.515 1.00 0.71 H new ATOM 0 HG3 PRO A 37 8.034 5.906 -1.371 1.00 0.71 H new ATOM 0 HD2 PRO A 37 8.198 6.450 1.598 1.00 0.53 H new ATOM 0 HD3 PRO A 37 6.774 6.242 0.597 1.00 0.53 H new ATOM 571 N LYS A 38 10.476 2.018 0.955 1.00 0.45 N ATOM 572 CA LYS A 38 11.421 1.276 1.760 1.00 0.55 C ATOM 573 C LYS A 38 12.819 1.856 1.595 1.00 0.89 C ATOM 574 O LYS A 38 13.548 1.398 0.696 1.00 1.39 O ATOM 575 CB LYS A 38 11.396 -0.184 1.326 1.00 0.81 C ATOM 576 CG LYS A 38 11.687 -1.170 2.438 1.00 1.15 C ATOM 577 CD LYS A 38 11.158 -2.545 2.077 1.00 1.15 C ATOM 578 CE LYS A 38 11.940 -3.164 0.924 1.00 1.61 C ATOM 579 NZ LYS A 38 11.431 -4.514 0.555 1.00 2.19 N ATOM 580 OXT LYS A 38 13.167 2.788 2.340 1.00 1.65 O ATOM 0 H LYS A 38 10.274 1.588 0.052 1.00 0.45 H new ATOM 0 HA LYS A 38 11.146 1.347 2.812 1.00 0.55 H new ATOM 0 HB2 LYS A 38 10.416 -0.409 0.904 1.00 0.81 H new ATOM 0 HB3 LYS A 38 12.126 -0.327 0.530 1.00 0.81 H new ATOM 0 HG2 LYS A 38 12.761 -1.222 2.615 1.00 1.15 H new ATOM 0 HG3 LYS A 38 11.227 -0.828 3.365 1.00 1.15 H new ATOM 0 HD2 LYS A 38 11.216 -3.198 2.948 1.00 1.15 H new ATOM 0 HD3 LYS A 38 10.105 -2.470 1.804 1.00 1.15 H new ATOM 0 HE2 LYS A 38 11.883 -2.507 0.056 1.00 1.61 H new ATOM 0 HE3 LYS A 38 12.992 -3.238 1.200 1.00 1.61 H new ATOM 0 HZ1 LYS A 38 12.209 -5.084 0.166 1.00 2.19 H new ATOM 0 HZ2 LYS A 38 11.047 -4.983 1.400 1.00 2.19 H new ATOM 0 HZ3 LYS A 38 10.681 -4.419 -0.159 1.00 2.19 H new