USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 192 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 34 CYS SG : rot -127:sc= 0.822 USER MOD Set 1.2: A 37 CYS SG : rot -170:sc= 0.712 USER MOD Set 1.3: A 50 HIS : no HD1:sc= 0.21 K(o=1.6,f=-2) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -0.0961 K(o=1.6,f=0.97) USER MOD Single : A 36 HIS : no HD1:sc= -0.0236 X(o=-0.024,f=-0.037) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0459) USER MOD Single : A 42 ASN : amide:sc= -1.6! C(o=-1.6!,f=-4!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 46 ASN :FLIP amide:sc= 0.452 F(o=-0.054,f=0.45) USER MOD Single : A 48 LYS NZ :NH3+ 164:sc= -0.0569 (180deg=-0.353) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 34 -2.426 3.887 1.008 1.00 1.69 N ATOM 79 CA CYS A 34 -1.204 4.666 1.108 1.00 1.29 C ATOM 80 C CYS A 34 -1.482 6.115 0.725 1.00 1.25 C ATOM 81 O CYS A 34 -1.672 6.424 -0.450 1.00 1.64 O ATOM 82 CB CYS A 34 -0.111 4.089 0.213 1.00 1.30 C ATOM 83 SG CYS A 34 1.537 4.674 0.654 1.00 1.39 S ATOM 0 HA CYS A 34 -0.854 4.625 2.140 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -0.134 3.001 0.275 1.00 1.30 H new ATOM 0 HB3 CYS A 34 -0.320 4.353 -0.824 1.00 1.30 H new ATOM 0 HG CYS A 34 2.123 5.157 -0.401 1.00 1.39 H new ATOM 88 N PRO A 35 -1.496 7.024 1.712 1.00 1.27 N ATOM 89 CA PRO A 35 -1.893 8.421 1.500 1.00 1.57 C ATOM 90 C PRO A 35 -0.880 9.209 0.674 1.00 1.54 C ATOM 91 O PRO A 35 -1.223 10.213 0.051 1.00 1.89 O ATOM 92 CB PRO A 35 -1.980 9.001 2.920 1.00 2.10 C ATOM 93 CG PRO A 35 -1.919 7.826 3.839 1.00 2.23 C ATOM 94 CD PRO A 35 -1.135 6.774 3.113 1.00 1.55 C ATOM 0 HA PRO A 35 -2.826 8.483 0.939 1.00 1.57 H new ATOM 0 HB2 PRO A 35 -1.159 9.692 3.112 1.00 2.10 H new ATOM 0 HB3 PRO A 35 -2.906 9.560 3.059 1.00 2.10 H new ATOM 0 HG2 PRO A 35 -1.438 8.091 4.780 1.00 2.23 H new ATOM 0 HG3 PRO A 35 -2.920 7.469 4.082 1.00 2.23 H new ATOM 0 HD2 PRO A 35 -0.063 6.878 3.281 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -1.412 5.769 3.431 1.00 1.55 H new ATOM 102 N HIS A 36 0.367 8.755 0.670 1.00 1.67 N ATOM 103 CA HIS A 36 1.426 9.476 -0.025 1.00 2.05 C ATOM 104 C HIS A 36 1.556 8.995 -1.468 1.00 1.57 C ATOM 105 O HIS A 36 2.290 9.578 -2.265 1.00 1.95 O ATOM 106 CB HIS A 36 2.755 9.317 0.716 1.00 2.81 C ATOM 107 CG HIS A 36 3.802 10.297 0.284 1.00 3.37 C ATOM 108 ND1 HIS A 36 4.954 9.931 -0.373 1.00 3.96 N ATOM 109 CD2 HIS A 36 3.867 11.642 0.427 1.00 3.98 C ATOM 110 CE1 HIS A 36 5.680 11.004 -0.613 1.00 4.68 C ATOM 111 NE2 HIS A 36 5.044 12.056 -0.141 1.00 4.73 N ATOM 0 H HIS A 36 0.668 7.899 1.136 1.00 1.67 H new ATOM 0 HA HIS A 36 1.163 10.534 -0.043 1.00 2.05 H new ATOM 0 HB2 HIS A 36 2.581 9.432 1.786 1.00 2.81 H new ATOM 0 HB3 HIS A 36 3.130 8.305 0.560 1.00 2.81 H new ATOM 0 HD2 HIS A 36 3.129 12.272 0.901 1.00 3.98 H new ATOM 0 HE1 HIS A 36 6.637 11.018 -1.113 1.00 4.68 H new ATOM 0 HE2 HIS A 36 5.373 13.020 -0.190 1.00 4.73 H new ATOM 120 N CYS A 37 0.848 7.926 -1.797 1.00 0.99 N ATOM 121 CA CYS A 37 0.830 7.412 -3.156 1.00 0.65 C ATOM 122 C CYS A 37 -0.612 7.360 -3.658 1.00 0.71 C ATOM 123 O CYS A 37 -1.396 6.516 -3.222 1.00 1.17 O ATOM 124 CB CYS A 37 1.458 6.018 -3.208 1.00 0.87 C ATOM 125 SG CYS A 37 3.099 5.898 -2.450 1.00 1.15 S ATOM 0 H CYS A 37 0.277 7.396 -1.139 1.00 0.99 H new ATOM 0 HA CYS A 37 1.413 8.074 -3.797 1.00 0.65 H new ATOM 0 HB2 CYS A 37 0.790 5.315 -2.710 1.00 0.87 H new ATOM 0 HB3 CYS A 37 1.530 5.706 -4.250 1.00 0.87 H new ATOM 0 HG CYS A 37 3.623 4.742 -2.731 1.00 1.15 H new ATOM 130 N ASP A 38 -0.954 8.252 -4.580 1.00 0.86 N ATOM 131 CA ASP A 38 -2.340 8.405 -5.042 1.00 1.39 C ATOM 132 C ASP A 38 -2.770 7.297 -6.001 1.00 1.35 C ATOM 133 O ASP A 38 -3.731 7.460 -6.754 1.00 1.67 O ATOM 134 CB ASP A 38 -2.537 9.763 -5.724 1.00 1.93 C ATOM 135 CG ASP A 38 -2.674 10.903 -4.738 1.00 2.68 C ATOM 136 OD1 ASP A 38 -3.782 11.089 -4.193 1.00 3.17 O ATOM 137 OD2 ASP A 38 -1.684 11.630 -4.510 1.00 3.24 O ATOM 0 H ASP A 38 -0.292 8.886 -5.028 1.00 0.86 H new ATOM 0 HA ASP A 38 -2.966 8.339 -4.152 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -1.691 9.959 -6.383 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -3.427 9.723 -6.351 1.00 1.93 H new ATOM 142 N LYS A 39 -2.064 6.180 -5.983 1.00 1.12 N ATOM 143 CA LYS A 39 -2.391 5.058 -6.852 1.00 1.22 C ATOM 144 C LYS A 39 -3.611 4.302 -6.338 1.00 1.24 C ATOM 145 O LYS A 39 -3.847 4.225 -5.130 1.00 1.35 O ATOM 146 CB LYS A 39 -1.208 4.101 -6.963 1.00 1.34 C ATOM 147 CG LYS A 39 0.011 4.702 -7.641 1.00 1.42 C ATOM 148 CD LYS A 39 1.152 3.702 -7.726 1.00 1.58 C ATOM 149 CE LYS A 39 0.744 2.455 -8.497 1.00 2.13 C ATOM 150 NZ LYS A 39 1.875 1.507 -8.656 1.00 2.64 N ATOM 0 H LYS A 39 -1.259 6.024 -5.376 1.00 1.12 H new ATOM 0 HA LYS A 39 -2.620 5.462 -7.838 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -0.928 3.768 -5.964 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -1.520 3.216 -7.518 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -0.257 5.036 -8.643 1.00 1.42 H new ATOM 0 HG3 LYS A 39 0.338 5.583 -7.089 1.00 1.42 H new ATOM 0 HD2 LYS A 39 2.010 4.167 -8.212 1.00 1.58 H new ATOM 0 HD3 LYS A 39 1.468 3.423 -6.721 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -0.075 1.959 -7.977 1.00 2.13 H new ATOM 0 HE3 LYS A 39 0.370 2.742 -9.480 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 1.556 0.671 -9.186 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 2.647 1.972 -9.175 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 2.216 1.213 -7.719 1.00 2.64 H new ATOM 164 N LYS A 40 -4.379 3.745 -7.264 1.00 1.35 N ATOM 165 CA LYS A 40 -5.531 2.926 -6.916 1.00 1.51 C ATOM 166 C LYS A 40 -5.239 1.472 -7.255 1.00 1.39 C ATOM 167 O LYS A 40 -4.821 1.163 -8.373 1.00 1.52 O ATOM 168 CB LYS A 40 -6.784 3.403 -7.659 1.00 1.95 C ATOM 169 CG LYS A 40 -7.199 4.825 -7.309 1.00 2.36 C ATOM 170 CD LYS A 40 -8.499 5.216 -7.995 1.00 2.82 C ATOM 171 CE LYS A 40 -8.358 5.230 -9.509 1.00 3.15 C ATOM 172 NZ LYS A 40 -7.472 6.326 -9.985 1.00 3.47 N ATOM 0 H LYS A 40 -4.224 3.846 -8.267 1.00 1.35 H new ATOM 0 HA LYS A 40 -5.718 3.019 -5.846 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -6.605 3.340 -8.732 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -7.609 2.727 -7.433 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -7.316 4.915 -6.229 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -6.410 5.517 -7.603 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -9.285 4.517 -7.710 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -8.809 6.202 -7.650 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -7.959 4.272 -9.843 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -9.343 5.340 -9.962 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -7.501 6.369 -11.024 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -7.798 7.232 -9.592 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -6.497 6.144 -9.673 1.00 3.47 H new ATOM 186 N PHE A 41 -5.450 0.582 -6.297 1.00 1.36 N ATOM 187 CA PHE A 41 -5.103 -0.821 -6.469 1.00 1.38 C ATOM 188 C PHE A 41 -5.844 -1.692 -5.463 1.00 1.23 C ATOM 189 O PHE A 41 -6.549 -1.182 -4.590 1.00 1.33 O ATOM 190 CB PHE A 41 -3.587 -1.014 -6.318 1.00 1.59 C ATOM 191 CG PHE A 41 -2.990 -0.286 -5.142 1.00 1.50 C ATOM 192 CD1 PHE A 41 -3.152 -0.780 -3.857 1.00 1.77 C ATOM 193 CD2 PHE A 41 -2.261 0.876 -5.321 1.00 1.78 C ATOM 194 CE1 PHE A 41 -2.607 -0.120 -2.774 1.00 2.08 C ATOM 195 CE2 PHE A 41 -1.714 1.541 -4.239 1.00 2.12 C ATOM 196 CZ PHE A 41 -1.899 1.073 -2.981 1.00 2.17 C ATOM 0 H PHE A 41 -5.861 0.807 -5.391 1.00 1.36 H new ATOM 0 HA PHE A 41 -5.403 -1.126 -7.472 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -3.375 -2.079 -6.219 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -3.095 -0.675 -7.230 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -3.711 -1.691 -3.701 1.00 1.77 H new ATOM 0 HD2 PHE A 41 -2.117 1.268 -6.317 1.00 1.78 H new ATOM 0 HE1 PHE A 41 -2.725 -0.518 -1.777 1.00 2.08 H new ATOM 0 HE2 PHE A 41 -1.136 2.439 -4.398 1.00 2.12 H new ATOM 0 HZ PHE A 41 -1.501 1.618 -2.138 1.00 2.17 H new ATOM 206 N ASN A 42 -5.678 -3.001 -5.596 1.00 1.22 N ATOM 207 CA ASN A 42 -6.279 -3.960 -4.679 1.00 1.27 C ATOM 208 C ASN A 42 -5.706 -3.794 -3.274 1.00 1.10 C ATOM 209 O ASN A 42 -4.519 -4.033 -3.040 1.00 0.82 O ATOM 210 CB ASN A 42 -6.039 -5.384 -5.194 1.00 1.38 C ATOM 211 CG ASN A 42 -6.516 -6.460 -4.232 1.00 1.96 C ATOM 212 OD1 ASN A 42 -7.439 -6.246 -3.449 1.00 2.62 O ATOM 213 ND2 ASN A 42 -5.884 -7.623 -4.286 1.00 2.54 N ATOM 0 H ASN A 42 -5.125 -3.427 -6.340 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.352 -3.776 -4.628 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -6.549 -5.508 -6.149 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -4.974 -5.520 -5.382 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -6.159 -8.382 -3.663 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -5.123 -7.759 -4.951 1.00 2.54 H new ATOM 220 N GLN A 43 -6.563 -3.391 -2.345 1.00 1.58 N ATOM 221 CA GLN A 43 -6.150 -3.110 -0.976 1.00 1.83 C ATOM 222 C GLN A 43 -5.918 -4.392 -0.186 1.00 1.49 C ATOM 223 O GLN A 43 -5.456 -4.354 0.953 1.00 1.67 O ATOM 224 CB GLN A 43 -7.196 -2.238 -0.278 1.00 2.54 C ATOM 225 CG GLN A 43 -7.383 -0.882 -0.936 1.00 3.27 C ATOM 226 CD GLN A 43 -8.474 -0.053 -0.290 1.00 3.84 C ATOM 227 OE1 GLN A 43 -8.734 -0.162 0.909 1.00 4.35 O ATOM 228 NE2 GLN A 43 -9.125 0.777 -1.087 1.00 4.23 N ATOM 0 H GLN A 43 -7.558 -3.250 -2.517 1.00 1.58 H new ATOM 0 HA GLN A 43 -5.204 -2.571 -1.017 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -8.150 -2.764 -0.269 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -6.902 -2.092 0.762 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -6.443 -0.331 -0.893 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -7.620 -1.026 -1.990 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -8.877 0.836 -2.075 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -9.875 1.359 -0.714 1.00 4.23 H new ATOM 237 N VAL A 44 -6.236 -5.525 -0.790 1.00 1.21 N ATOM 238 CA VAL A 44 -6.006 -6.809 -0.147 1.00 1.03 C ATOM 239 C VAL A 44 -4.608 -7.330 -0.479 1.00 0.76 C ATOM 240 O VAL A 44 -3.810 -7.616 0.415 1.00 0.82 O ATOM 241 CB VAL A 44 -7.058 -7.855 -0.580 1.00 1.23 C ATOM 242 CG1 VAL A 44 -6.870 -9.163 0.179 1.00 1.48 C ATOM 243 CG2 VAL A 44 -8.464 -7.312 -0.379 1.00 1.81 C ATOM 0 H VAL A 44 -6.652 -5.583 -1.720 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.093 -6.655 0.929 1.00 1.03 H new ATOM 0 HB VAL A 44 -6.917 -8.060 -1.641 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -7.623 -9.882 -0.144 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -5.876 -9.562 -0.024 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -6.977 -8.982 1.248 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -9.192 -8.062 -0.689 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -8.615 -7.074 0.674 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -8.595 -6.410 -0.977 1.00 1.81 H new ATOM 253 N GLY A 45 -4.315 -7.455 -1.766 1.00 0.72 N ATOM 254 CA GLY A 45 -3.037 -7.998 -2.183 1.00 0.88 C ATOM 255 C GLY A 45 -1.969 -6.938 -2.380 1.00 0.98 C ATOM 256 O GLY A 45 -0.935 -6.949 -1.702 1.00 1.05 O ATOM 0 H GLY A 45 -4.939 -7.190 -2.529 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.694 -8.715 -1.437 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.170 -8.547 -3.115 1.00 0.88 H new ATOM 260 N ASN A 46 -2.223 -6.013 -3.299 1.00 1.16 N ATOM 261 CA ASN A 46 -1.229 -5.016 -3.676 1.00 1.54 C ATOM 262 C ASN A 46 -0.875 -4.114 -2.508 1.00 1.33 C ATOM 263 O ASN A 46 0.295 -3.834 -2.281 1.00 1.31 O ATOM 264 CB ASN A 46 -1.719 -4.172 -4.852 1.00 2.04 C ATOM 265 CG ASN A 46 -0.640 -3.246 -5.375 1.00 2.90 C ATOM 266 OD1 ASN A 46 0.158 -3.737 -6.306 1.00 3.26 O flip ATOM 267 ND2 ASN A 46 -0.510 -2.103 -4.941 1.00 3.74 N flip ATOM 0 H ASN A 46 -3.110 -5.933 -3.797 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.331 -5.556 -3.978 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -2.053 -4.829 -5.655 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -2.582 -3.584 -4.541 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -1.144 -1.755 -4.222 1.00 3.74 H new ATOM 0 HD22 ASN A 46 0.232 -1.502 -5.300 1.00 3.74 H new ATOM 274 N LEU A 47 -1.884 -3.676 -1.759 1.00 1.27 N ATOM 275 CA LEU A 47 -1.659 -2.780 -0.624 1.00 1.23 C ATOM 276 C LEU A 47 -0.709 -3.409 0.393 1.00 0.93 C ATOM 277 O LEU A 47 0.135 -2.725 0.970 1.00 0.89 O ATOM 278 CB LEU A 47 -2.979 -2.425 0.061 1.00 1.43 C ATOM 279 CG LEU A 47 -2.848 -1.506 1.280 1.00 1.47 C ATOM 280 CD1 LEU A 47 -2.371 -0.123 0.865 1.00 1.64 C ATOM 281 CD2 LEU A 47 -4.169 -1.414 2.021 1.00 1.72 C ATOM 0 H LEU A 47 -2.861 -3.924 -1.915 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.205 -1.869 -1.013 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.632 -1.946 -0.668 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.470 -3.347 0.371 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.104 -1.935 1.952 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -2.285 0.512 1.747 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -1.398 -0.204 0.380 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -3.087 0.316 0.170 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -4.057 -0.757 2.884 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -4.932 -1.012 1.355 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.468 -2.407 2.357 1.00 1.72 H new ATOM 293 N LYS A 48 -0.847 -4.711 0.601 1.00 0.78 N ATOM 294 CA LYS A 48 0.008 -5.424 1.541 1.00 0.59 C ATOM 295 C LYS A 48 1.466 -5.344 1.099 1.00 0.52 C ATOM 296 O LYS A 48 2.355 -5.057 1.898 1.00 0.49 O ATOM 297 CB LYS A 48 -0.443 -6.882 1.670 1.00 0.61 C ATOM 298 CG LYS A 48 0.319 -7.668 2.725 1.00 1.23 C ATOM 299 CD LYS A 48 -0.304 -9.035 2.961 1.00 1.75 C ATOM 300 CE LYS A 48 0.405 -9.793 4.073 1.00 2.36 C ATOM 301 NZ LYS A 48 0.417 -9.034 5.350 1.00 2.79 N ATOM 0 H LYS A 48 -1.541 -5.294 0.133 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.078 -4.952 2.520 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -1.506 -6.904 1.911 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -0.324 -7.376 0.706 1.00 0.61 H new ATOM 0 HG2 LYS A 48 1.356 -7.789 2.411 1.00 1.23 H new ATOM 0 HG3 LYS A 48 0.332 -7.107 3.659 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -1.357 -8.916 3.216 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -0.263 -9.617 2.040 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -0.088 -10.753 4.227 1.00 2.36 H new ATOM 0 HE3 LYS A 48 1.430 -10.006 3.769 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 0.657 -9.675 6.133 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 1.125 -8.274 5.296 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -0.523 -8.621 5.517 1.00 2.79 H new ATOM 315 N ALA A 49 1.699 -5.572 -0.187 1.00 0.63 N ATOM 316 CA ALA A 49 3.046 -5.482 -0.740 1.00 0.71 C ATOM 317 C ALA A 49 3.498 -4.028 -0.823 1.00 0.73 C ATOM 318 O ALA A 49 4.682 -3.721 -0.690 1.00 0.74 O ATOM 319 CB ALA A 49 3.094 -6.131 -2.116 1.00 0.91 C ATOM 0 H ALA A 49 0.978 -5.819 -0.864 1.00 0.63 H new ATOM 0 HA ALA A 49 3.727 -6.015 -0.077 1.00 0.71 H new ATOM 0 HB1 ALA A 49 4.104 -6.057 -2.518 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.812 -7.181 -2.033 1.00 0.91 H new ATOM 0 HB3 ALA A 49 2.400 -5.620 -2.784 1.00 0.91 H new ATOM 325 N HIS A 50 2.536 -3.142 -1.035 1.00 0.79 N ATOM 326 CA HIS A 50 2.790 -1.711 -1.133 1.00 0.87 C ATOM 327 C HIS A 50 3.324 -1.169 0.190 1.00 0.71 C ATOM 328 O HIS A 50 4.280 -0.393 0.220 1.00 0.67 O ATOM 329 CB HIS A 50 1.492 -0.992 -1.518 1.00 1.09 C ATOM 330 CG HIS A 50 1.662 0.448 -1.898 1.00 1.12 C ATOM 331 ND1 HIS A 50 1.682 0.895 -3.199 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.783 1.551 -1.120 1.00 1.04 C ATOM 333 CE1 HIS A 50 1.811 2.223 -3.178 1.00 1.39 C ATOM 334 NE2 HIS A 50 1.878 2.677 -1.938 1.00 1.12 N ATOM 0 H HIS A 50 1.554 -3.395 -1.144 1.00 0.79 H new ATOM 0 HA HIS A 50 3.544 -1.533 -1.900 1.00 0.87 H new ATOM 0 HB2 HIS A 50 1.033 -1.522 -2.353 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.797 -1.053 -0.681 1.00 1.09 H new ATOM 0 HD2 HIS A 50 1.803 1.557 -0.040 1.00 1.04 H new ATOM 0 HE1 HIS A 50 1.855 2.846 -4.059 1.00 1.39 H new ATOM 0 HE2 HIS A 50 1.978 3.648 -1.641 1.00 1.12 H new ATOM 342 N LEU A 51 2.701 -1.581 1.282 1.00 0.67 N ATOM 343 CA LEU A 51 3.141 -1.165 2.607 1.00 0.63 C ATOM 344 C LEU A 51 4.438 -1.872 2.981 1.00 0.48 C ATOM 345 O LEU A 51 5.279 -1.314 3.688 1.00 0.52 O ATOM 346 CB LEU A 51 2.060 -1.454 3.650 1.00 0.72 C ATOM 347 CG LEU A 51 0.744 -0.699 3.446 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.261 -1.079 4.521 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.984 0.805 3.447 1.00 1.18 C ATOM 0 H LEU A 51 1.891 -2.201 1.279 1.00 0.67 H new ATOM 0 HA LEU A 51 3.321 -0.090 2.587 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.851 -2.524 3.648 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.453 -1.208 4.636 1.00 0.72 H new ATOM 0 HG LEU A 51 0.334 -0.981 2.476 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.190 -0.533 4.360 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.457 -2.150 4.474 1.00 1.39 H new ATOM 0 HD13 LEU A 51 0.143 -0.827 5.502 1.00 1.39 H new ATOM 0 HD21 LEU A 51 0.037 1.325 3.301 1.00 1.18 H new ATOM 0 HD22 LEU A 51 1.418 1.104 4.401 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.669 1.065 2.640 1.00 1.18 H new ATOM 361 N LYS A 52 4.597 -3.094 2.485 1.00 0.42 N ATOM 362 CA LYS A 52 5.796 -3.878 2.750 1.00 0.43 C ATOM 363 C LYS A 52 7.021 -3.234 2.107 1.00 0.46 C ATOM 364 O LYS A 52 8.058 -3.095 2.747 1.00 0.56 O ATOM 365 CB LYS A 52 5.620 -5.316 2.244 1.00 0.55 C ATOM 366 CG LYS A 52 6.848 -6.194 2.434 1.00 1.02 C ATOM 367 CD LYS A 52 7.212 -6.342 3.904 1.00 1.66 C ATOM 368 CE LYS A 52 8.477 -7.169 4.074 1.00 2.14 C ATOM 369 NZ LYS A 52 8.855 -7.353 5.497 1.00 2.82 N ATOM 0 H LYS A 52 3.909 -3.563 1.896 1.00 0.42 H new ATOM 0 HA LYS A 52 5.952 -3.905 3.828 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.776 -5.772 2.762 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.366 -5.289 1.184 1.00 0.55 H new ATOM 0 HG2 LYS A 52 6.662 -7.178 2.004 1.00 1.02 H new ATOM 0 HG3 LYS A 52 7.690 -5.764 1.892 1.00 1.02 H new ATOM 0 HD2 LYS A 52 7.356 -5.357 4.347 1.00 1.66 H new ATOM 0 HD3 LYS A 52 6.389 -6.816 4.440 1.00 1.66 H new ATOM 0 HE2 LYS A 52 8.332 -8.145 3.612 1.00 2.14 H new ATOM 0 HE3 LYS A 52 9.297 -6.684 3.544 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 9.723 -7.923 5.555 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 9.021 -6.424 5.935 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 8.086 -7.841 6.000 1.00 2.82 H new ATOM 383 N ILE A 53 6.894 -2.819 0.849 1.00 0.49 N ATOM 384 CA ILE A 53 8.015 -2.225 0.124 1.00 0.58 C ATOM 385 C ILE A 53 8.312 -0.809 0.634 1.00 0.56 C ATOM 386 O ILE A 53 9.360 -0.231 0.340 1.00 0.66 O ATOM 387 CB ILE A 53 7.755 -2.204 -1.403 1.00 0.74 C ATOM 388 CG1 ILE A 53 9.055 -1.901 -2.162 1.00 1.49 C ATOM 389 CG2 ILE A 53 6.674 -1.192 -1.759 1.00 1.56 C ATOM 390 CD1 ILE A 53 8.907 -1.925 -3.669 1.00 2.10 C ATOM 0 H ILE A 53 6.029 -2.883 0.312 1.00 0.49 H new ATOM 0 HA ILE A 53 8.889 -2.850 0.309 1.00 0.58 H new ATOM 0 HB ILE A 53 7.401 -3.190 -1.703 1.00 0.74 H new ATOM 0 HG12 ILE A 53 9.421 -0.920 -1.859 1.00 1.49 H new ATOM 0 HG13 ILE A 53 9.812 -2.628 -1.870 1.00 1.49 H new ATOM 0 HG21 ILE A 53 6.511 -1.198 -2.837 1.00 1.56 H new ATOM 0 HG22 ILE A 53 5.747 -1.456 -1.251 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.989 -0.197 -1.445 1.00 1.56 H new ATOM 0 HD11 ILE A 53 9.868 -1.702 -4.133 1.00 2.10 H new ATOM 0 HD12 ILE A 53 8.572 -2.913 -3.986 1.00 2.10 H new ATOM 0 HD13 ILE A 53 8.174 -1.178 -3.975 1.00 2.10 H new ATOM 402 N HIS A 54 7.379 -0.246 1.396 1.00 0.54 N ATOM 403 CA HIS A 54 7.616 1.029 2.063 1.00 0.63 C ATOM 404 C HIS A 54 8.539 0.835 3.258 1.00 0.66 C ATOM 405 O HIS A 54 9.336 1.717 3.593 1.00 0.80 O ATOM 406 CB HIS A 54 6.302 1.659 2.524 1.00 0.75 C ATOM 407 CG HIS A 54 5.781 2.721 1.605 1.00 0.92 C ATOM 408 ND1 HIS A 54 5.776 4.064 1.910 1.00 1.31 N ATOM 409 CD2 HIS A 54 5.211 2.615 0.381 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.207 4.718 0.883 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.844 3.885 -0.071 1.00 1.21 N ATOM 0 H HIS A 54 6.458 -0.650 1.566 1.00 0.54 H new ATOM 0 HA HIS A 54 8.090 1.700 1.347 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.550 0.876 2.621 1.00 0.75 H new ATOM 0 HB3 HIS A 54 6.445 2.089 3.515 1.00 0.75 H new ATOM 0 HD2 HIS A 54 5.063 1.693 -0.161 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.066 5.788 0.845 1.00 1.44 H new ATOM 0 HE2 HIS A 54 4.390 4.118 -0.954 1.00 1.21 H new ATOM 419 N ILE A 55 8.423 -0.323 3.893 1.00 0.63 N ATOM 420 CA ILE A 55 9.237 -0.651 5.055 1.00 0.78 C ATOM 421 C ILE A 55 10.538 -1.320 4.622 1.00 0.81 C ATOM 422 O ILE A 55 11.625 -0.932 5.054 1.00 1.03 O ATOM 423 CB ILE A 55 8.481 -1.592 6.024 1.00 0.86 C ATOM 424 CG1 ILE A 55 7.130 -0.985 6.419 1.00 1.20 C ATOM 425 CG2 ILE A 55 9.321 -1.877 7.265 1.00 1.81 C ATOM 426 CD1 ILE A 55 7.243 0.346 7.126 1.00 1.40 C ATOM 0 H ILE A 55 7.768 -1.056 3.620 1.00 0.63 H new ATOM 0 HA ILE A 55 9.458 0.282 5.573 1.00 0.78 H new ATOM 0 HB ILE A 55 8.299 -2.536 5.510 1.00 0.86 H new ATOM 0 HG12 ILE A 55 6.523 -0.859 5.523 1.00 1.20 H new ATOM 0 HG13 ILE A 55 6.602 -1.686 7.066 1.00 1.20 H new ATOM 0 HG21 ILE A 55 8.771 -2.540 7.932 1.00 1.81 H new ATOM 0 HG22 ILE A 55 10.256 -2.353 6.970 1.00 1.81 H new ATOM 0 HG23 ILE A 55 9.537 -0.941 7.781 1.00 1.81 H new ATOM 0 HD11 ILE A 55 6.247 0.712 7.374 1.00 1.40 H new ATOM 0 HD12 ILE A 55 7.823 0.224 8.041 1.00 1.40 H new ATOM 0 HD13 ILE A 55 7.741 1.063 6.474 1.00 1.40 H new ATOM 438 N ALA A 56 10.418 -2.321 3.765 1.00 0.85 N ATOM 439 CA ALA A 56 11.570 -3.065 3.284 1.00 0.97 C ATOM 440 C ALA A 56 11.995 -2.564 1.913 1.00 1.02 C ATOM 441 O ALA A 56 11.219 -2.608 0.958 1.00 1.50 O ATOM 442 CB ALA A 56 11.246 -4.550 3.227 1.00 1.46 C ATOM 0 H ALA A 56 9.526 -2.639 3.386 1.00 0.85 H new ATOM 0 HA ALA A 56 12.397 -2.911 3.977 1.00 0.97 H new ATOM 0 HB1 ALA A 56 12.116 -5.099 2.865 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.983 -4.904 4.224 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.407 -4.714 2.551 1.00 1.46 H new ATOM 448 N ASP A 57 13.227 -2.082 1.821 1.00 1.01 N ATOM 449 CA ASP A 57 13.753 -1.556 0.567 1.00 1.41 C ATOM 450 C ASP A 57 13.949 -2.677 -0.439 1.00 1.54 C ATOM 451 O ASP A 57 14.448 -3.753 -0.095 1.00 1.46 O ATOM 452 CB ASP A 57 15.087 -0.839 0.791 1.00 1.80 C ATOM 453 CG ASP A 57 14.996 0.278 1.808 1.00 2.22 C ATOM 454 OD1 ASP A 57 15.138 0.007 3.017 1.00 2.82 O ATOM 455 OD2 ASP A 57 14.756 1.435 1.403 1.00 2.62 O ATOM 0 H ASP A 57 13.883 -2.044 2.601 1.00 1.01 H new ATOM 0 HA ASP A 57 13.028 -0.841 0.177 1.00 1.41 H new ATOM 0 HB2 ASP A 57 15.831 -1.564 1.121 1.00 1.80 H new ATOM 0 HB3 ASP A 57 15.438 -0.432 -0.157 1.00 1.80 H new