USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 23 SER OG : rot 120:sc= 0.00151 USER MOD Set 1.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 26 HIS : no HD1:sc= 0.0551 K(o=0.56,f=-1.4) USER MOD Set 1.4: A 30 LYS NZ :NH3+ -118:sc= 0.501 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0472) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 18 SER OG : rot 41:sc= 0.175 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -116:sc= -0.0514 (180deg=-0.174) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 22.635 3.198 -2.340 1.00 0.00 N ATOM 19 CA CYS A 2 21.364 2.676 -2.824 1.00 0.00 C ATOM 20 C CYS A 2 21.382 1.146 -2.928 1.00 0.00 C ATOM 21 O CYS A 2 22.413 0.545 -3.239 1.00 0.00 O ATOM 22 CB CYS A 2 21.007 3.338 -4.161 1.00 0.00 C ATOM 23 SG CYS A 2 22.031 2.901 -5.593 1.00 0.00 S ATOM 0 HA CYS A 2 20.587 2.924 -2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.972 3.091 -4.396 1.00 0.00 H new ATOM 0 HB3 CYS A 2 21.054 4.419 -4.028 1.00 0.00 H new ATOM 28 N LYS A 3 20.225 0.531 -2.654 1.00 0.00 N ATOM 29 CA LYS A 3 20.035 -0.913 -2.689 1.00 0.00 C ATOM 30 C LYS A 3 19.898 -1.378 -4.140 1.00 0.00 C ATOM 31 O LYS A 3 18.965 -0.985 -4.840 1.00 0.00 O ATOM 32 CB LYS A 3 18.797 -1.295 -1.861 1.00 0.00 C ATOM 33 CG LYS A 3 19.012 -1.183 -0.343 1.00 0.00 C ATOM 34 CD LYS A 3 19.934 -2.272 0.227 1.00 0.00 C ATOM 35 CE LYS A 3 20.030 -2.176 1.754 1.00 0.00 C ATOM 36 NZ LYS A 3 20.692 -0.934 2.193 1.00 0.00 N ATOM 0 H LYS A 3 19.380 1.041 -2.397 1.00 0.00 H new ATOM 0 HA LYS A 3 20.901 -1.410 -2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.965 -0.653 -2.150 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.509 -2.318 -2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.434 -0.204 -0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.045 -1.237 0.158 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.557 -3.255 -0.055 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.928 -2.175 -0.209 1.00 0.00 H new ATOM 0 HE2 LYS A 3 19.029 -2.224 2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.582 -3.035 2.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.826 -0.958 3.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.617 -0.850 1.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 20.100 -0.117 1.940 1.00 0.00 H new ATOM 50 N GLY A 4 20.841 -2.222 -4.578 1.00 0.00 N ATOM 51 CA GLY A 4 20.882 -2.794 -5.915 1.00 0.00 C ATOM 52 C GLY A 4 19.802 -3.856 -6.131 1.00 0.00 C ATOM 53 O GLY A 4 19.042 -4.194 -5.223 1.00 0.00 O ATOM 0 H GLY A 4 21.615 -2.530 -3.989 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.758 -1.999 -6.651 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.863 -3.237 -6.087 1.00 0.00 H new ATOM 57 N PHE A 5 19.742 -4.365 -7.366 1.00 0.00 N ATOM 58 CA PHE A 5 18.758 -5.297 -7.861 1.00 0.00 C ATOM 59 C PHE A 5 18.785 -6.612 -7.075 1.00 0.00 C ATOM 60 O PHE A 5 19.804 -7.303 -7.038 1.00 0.00 O ATOM 61 CB PHE A 5 19.079 -5.501 -9.345 1.00 0.00 C ATOM 62 CG PHE A 5 18.160 -6.460 -10.056 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.767 -6.300 -9.953 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.701 -7.534 -10.787 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.910 -7.221 -10.568 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.844 -8.448 -11.414 1.00 0.00 C ATOM 67 CZ PHE A 5 16.455 -8.286 -11.298 1.00 0.00 C ATOM 0 H PHE A 5 20.426 -4.114 -8.079 1.00 0.00 H new ATOM 0 HA PHE A 5 17.746 -4.912 -7.736 1.00 0.00 H new ATOM 0 HB2 PHE A 5 19.037 -4.535 -9.849 1.00 0.00 H new ATOM 0 HB3 PHE A 5 20.103 -5.864 -9.436 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.358 -5.467 -9.400 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.772 -7.653 -10.864 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.839 -7.112 -10.481 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.250 -9.272 -11.983 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.795 -8.993 -11.779 1.00 0.00 H new ATOM 77 N GLY A 6 17.647 -6.932 -6.446 1.00 0.00 N ATOM 78 CA GLY A 6 17.448 -8.133 -5.654 1.00 0.00 C ATOM 79 C GLY A 6 18.032 -8.016 -4.244 1.00 0.00 C ATOM 80 O GLY A 6 18.520 -9.015 -3.717 1.00 0.00 O ATOM 0 H GLY A 6 16.819 -6.338 -6.481 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.381 -8.344 -5.584 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.908 -8.980 -6.164 1.00 0.00 H new ATOM 84 N LYS A 7 17.951 -6.822 -3.634 1.00 0.00 N ATOM 85 CA LYS A 7 18.326 -6.572 -2.245 1.00 0.00 C ATOM 86 C LYS A 7 17.138 -6.007 -1.471 1.00 0.00 C ATOM 87 O LYS A 7 16.393 -5.171 -1.982 1.00 0.00 O ATOM 88 CB LYS A 7 19.520 -5.617 -2.151 1.00 0.00 C ATOM 89 CG LYS A 7 20.805 -6.223 -2.730 1.00 0.00 C ATOM 90 CD LYS A 7 21.988 -5.300 -2.432 1.00 0.00 C ATOM 91 CE LYS A 7 23.290 -5.921 -2.941 1.00 0.00 C ATOM 92 NZ LYS A 7 24.429 -5.011 -2.741 1.00 0.00 N ATOM 0 H LYS A 7 17.613 -5.986 -4.112 1.00 0.00 H new ATOM 0 HA LYS A 7 18.622 -7.523 -1.802 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.286 -4.695 -2.682 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.686 -5.350 -1.107 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.981 -7.208 -2.298 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.701 -6.361 -3.806 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.830 -4.331 -2.906 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.058 -5.122 -1.359 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.476 -6.860 -2.420 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.193 -6.158 -4.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 25.298 -5.459 -3.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 24.260 -4.125 -3.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 24.535 -4.805 -1.727 1.00 0.00 H new ATOM 106 N SER A 8 16.990 -6.480 -0.226 1.00 0.00 N ATOM 107 CA SER A 8 15.887 -6.143 0.664 1.00 0.00 C ATOM 108 C SER A 8 15.920 -4.651 1.004 1.00 0.00 C ATOM 109 O SER A 8 16.888 -4.159 1.586 1.00 0.00 O ATOM 110 CB SER A 8 15.959 -7.014 1.923 1.00 0.00 C ATOM 111 OG SER A 8 14.838 -6.773 2.748 1.00 0.00 O ATOM 0 H SER A 8 17.658 -7.126 0.195 1.00 0.00 H new ATOM 0 HA SER A 8 14.938 -6.344 0.167 1.00 0.00 H new ATOM 0 HB2 SER A 8 15.995 -8.067 1.644 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.876 -6.798 2.471 1.00 0.00 H new ATOM 0 HG SER A 8 14.894 -7.336 3.548 1.00 0.00 H new ATOM 117 N CYS A 9 14.857 -3.943 0.601 1.00 0.00 N ATOM 118 CA CYS A 9 14.736 -2.498 0.736 1.00 0.00 C ATOM 119 C CYS A 9 14.245 -2.079 2.126 1.00 0.00 C ATOM 120 O CYS A 9 13.770 -2.894 2.920 1.00 0.00 O ATOM 121 CB CYS A 9 13.771 -1.970 -0.333 1.00 0.00 C ATOM 122 SG CYS A 9 12.022 -2.342 -0.023 1.00 0.00 S ATOM 0 H CYS A 9 14.043 -4.375 0.163 1.00 0.00 H new ATOM 0 HA CYS A 9 15.729 -2.069 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.891 -0.889 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.053 -2.391 -1.298 1.00 0.00 H new ATOM 127 N VAL A 10 14.295 -0.763 2.353 1.00 0.00 N ATOM 128 CA VAL A 10 13.464 -0.060 3.322 1.00 0.00 C ATOM 129 C VAL A 10 12.030 -0.067 2.770 1.00 0.00 C ATOM 130 O VAL A 10 11.855 0.349 1.623 1.00 0.00 O ATOM 131 CB VAL A 10 13.980 1.386 3.488 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.974 2.288 4.222 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.303 1.386 4.265 1.00 0.00 C ATOM 0 H VAL A 10 14.933 -0.145 1.852 1.00 0.00 H new ATOM 0 HA VAL A 10 13.495 -0.540 4.300 1.00 0.00 H new ATOM 0 HB VAL A 10 14.124 1.787 2.485 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.385 3.293 4.312 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.042 2.327 3.659 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.781 1.884 5.216 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.659 2.410 4.377 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.146 0.946 5.250 1.00 0.00 H new ATOM 0 HG23 VAL A 10 16.045 0.801 3.721 1.00 0.00 H new ATOM 143 N PRO A 11 11.014 -0.505 3.546 1.00 0.00 N ATOM 144 CA PRO A 11 9.621 -0.541 3.115 1.00 0.00 C ATOM 145 C PRO A 11 9.059 0.882 2.969 1.00 0.00 C ATOM 146 O PRO A 11 8.528 1.472 3.911 1.00 0.00 O ATOM 147 CB PRO A 11 8.883 -1.387 4.157 1.00 0.00 C ATOM 148 CG PRO A 11 9.709 -1.191 5.427 1.00 0.00 C ATOM 149 CD PRO A 11 11.133 -1.039 4.896 1.00 0.00 C ATOM 0 HA PRO A 11 9.500 -0.987 2.128 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.855 -1.051 4.291 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.840 -2.436 3.864 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.390 -0.309 5.983 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.619 -2.043 6.101 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.714 -0.368 5.529 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.650 -1.999 4.890 1.00 0.00 H new ATOM 157 N GLY A 12 9.205 1.410 1.750 1.00 0.00 N ATOM 158 CA GLY A 12 8.787 2.738 1.330 1.00 0.00 C ATOM 159 C GLY A 12 9.556 3.244 0.101 1.00 0.00 C ATOM 160 O GLY A 12 9.427 4.425 -0.223 1.00 0.00 O ATOM 0 H GLY A 12 9.644 0.887 0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.721 2.724 1.105 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.929 3.436 2.155 1.00 0.00 H new ATOM 164 N LYS A 13 10.329 2.374 -0.580 1.00 0.00 N ATOM 165 CA LYS A 13 11.114 2.651 -1.782 1.00 0.00 C ATOM 166 C LYS A 13 12.149 3.765 -1.552 1.00 0.00 C ATOM 167 O LYS A 13 12.519 4.476 -2.487 1.00 0.00 O ATOM 168 CB LYS A 13 10.180 2.932 -2.981 1.00 0.00 C ATOM 169 CG LYS A 13 9.154 1.820 -3.262 1.00 0.00 C ATOM 170 CD LYS A 13 8.129 2.284 -4.308 1.00 0.00 C ATOM 171 CE LYS A 13 7.179 1.159 -4.733 1.00 0.00 C ATOM 172 NZ LYS A 13 6.341 0.677 -3.620 1.00 0.00 N ATOM 0 H LYS A 13 10.422 1.403 -0.281 1.00 0.00 H new ATOM 0 HA LYS A 13 11.695 1.761 -2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.646 3.865 -2.799 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.789 3.082 -3.873 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.666 0.926 -3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.642 1.548 -2.339 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.548 3.112 -3.902 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.654 2.663 -5.185 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.537 1.515 -5.539 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.761 0.328 -5.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.717 -0.083 -3.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.950 0.312 -2.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.764 1.462 -3.255 1.00 0.00 H new ATOM 186 N ASN A 14 12.613 3.909 -0.301 1.00 0.00 N ATOM 187 CA ASN A 14 13.499 4.985 0.124 1.00 0.00 C ATOM 188 C ASN A 14 14.964 4.749 -0.270 1.00 0.00 C ATOM 189 O ASN A 14 15.751 5.694 -0.201 1.00 0.00 O ATOM 190 CB ASN A 14 13.374 5.205 1.641 1.00 0.00 C ATOM 191 CG ASN A 14 11.946 5.561 2.059 1.00 0.00 C ATOM 192 OD1 ASN A 14 11.235 4.733 2.623 1.00 0.00 O ATOM 193 ND2 ASN A 14 11.520 6.798 1.782 1.00 0.00 N ATOM 0 H ASN A 14 12.374 3.264 0.452 1.00 0.00 H new ATOM 0 HA ASN A 14 13.181 5.885 -0.402 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.689 4.302 2.164 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.050 6.003 1.947 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.575 7.082 2.040 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.140 7.458 1.312 1.00 0.00 H new ATOM 200 N GLU A 15 15.330 3.516 -0.665 1.00 0.00 N ATOM 201 CA GLU A 15 16.719 3.110 -0.877 1.00 0.00 C ATOM 202 C GLU A 15 17.024 2.654 -2.303 1.00 0.00 C ATOM 203 O GLU A 15 18.132 2.927 -2.755 1.00 0.00 O ATOM 204 CB GLU A 15 17.124 2.017 0.121 1.00 0.00 C ATOM 205 CG GLU A 15 17.256 2.525 1.563 1.00 0.00 C ATOM 206 CD GLU A 15 18.346 3.589 1.712 1.00 0.00 C ATOM 207 OE1 GLU A 15 17.975 4.758 1.958 1.00 0.00 O ATOM 208 OE2 GLU A 15 19.532 3.216 1.574 1.00 0.00 O ATOM 0 H GLU A 15 14.658 2.771 -0.846 1.00 0.00 H new ATOM 0 HA GLU A 15 17.314 4.007 -0.708 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.384 1.217 0.092 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.074 1.584 -0.192 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.302 2.939 1.888 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.480 1.686 2.221 1.00 0.00 H new ATOM 215 N CYS A 16 16.110 1.946 -2.989 1.00 0.00 N ATOM 216 CA CYS A 16 16.401 1.298 -4.269 1.00 0.00 C ATOM 217 C CYS A 16 16.936 2.291 -5.311 1.00 0.00 C ATOM 218 O CYS A 16 16.427 3.408 -5.420 1.00 0.00 O ATOM 219 CB CYS A 16 15.159 0.576 -4.798 1.00 0.00 C ATOM 220 SG CYS A 16 14.506 -0.745 -3.746 1.00 0.00 S ATOM 0 H CYS A 16 15.151 1.810 -2.668 1.00 0.00 H new ATOM 0 HA CYS A 16 17.187 0.564 -4.091 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.372 1.314 -4.953 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.396 0.153 -5.774 1.00 0.00 H new ATOM 225 N CYS A 17 17.981 1.874 -6.045 1.00 0.00 N ATOM 226 CA CYS A 17 18.733 2.696 -6.996 1.00 0.00 C ATOM 227 C CYS A 17 17.869 3.233 -8.148 1.00 0.00 C ATOM 228 O CYS A 17 16.713 2.844 -8.316 1.00 0.00 O ATOM 229 CB CYS A 17 19.919 1.894 -7.560 1.00 0.00 C ATOM 230 SG CYS A 17 21.120 1.244 -6.364 1.00 0.00 S ATOM 0 H CYS A 17 18.335 0.919 -5.987 1.00 0.00 H new ATOM 0 HA CYS A 17 19.094 3.564 -6.443 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.520 1.054 -8.129 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.454 2.531 -8.265 1.00 0.00 H new ATOM 235 N SER A 18 18.453 4.150 -8.933 1.00 0.00 N ATOM 236 CA SER A 18 17.825 4.797 -10.081 1.00 0.00 C ATOM 237 C SER A 18 17.606 3.798 -11.228 1.00 0.00 C ATOM 238 O SER A 18 18.535 3.454 -11.959 1.00 0.00 O ATOM 239 CB SER A 18 18.647 6.023 -10.509 1.00 0.00 C ATOM 240 OG SER A 18 19.998 5.708 -10.788 1.00 0.00 O ATOM 0 H SER A 18 19.409 4.469 -8.776 1.00 0.00 H new ATOM 0 HA SER A 18 16.835 5.153 -9.794 1.00 0.00 H new ATOM 0 HB2 SER A 18 18.192 6.468 -11.394 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.609 6.773 -9.719 1.00 0.00 H new ATOM 0 HG SER A 18 20.042 4.857 -11.272 1.00 0.00 H new ATOM 246 N GLY A 19 16.356 3.333 -11.352 1.00 0.00 N ATOM 247 CA GLY A 19 15.916 2.312 -12.297 1.00 0.00 C ATOM 248 C GLY A 19 15.050 1.263 -11.595 1.00 0.00 C ATOM 249 O GLY A 19 14.157 0.686 -12.213 1.00 0.00 O ATOM 0 H GLY A 19 15.594 3.677 -10.768 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.350 2.776 -13.105 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.783 1.831 -12.750 1.00 0.00 H new ATOM 253 N LEU A 20 15.345 1.017 -10.312 1.00 0.00 N ATOM 254 CA LEU A 20 14.691 0.052 -9.444 1.00 0.00 C ATOM 255 C LEU A 20 13.550 0.700 -8.654 1.00 0.00 C ATOM 256 O LEU A 20 13.543 1.905 -8.394 1.00 0.00 O ATOM 257 CB LEU A 20 15.720 -0.513 -8.453 1.00 0.00 C ATOM 258 CG LEU A 20 16.951 -1.167 -9.105 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.999 -1.465 -8.030 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.589 -2.454 -9.854 1.00 0.00 C ATOM 0 H LEU A 20 16.091 1.520 -9.832 1.00 0.00 H new ATOM 0 HA LEU A 20 14.277 -0.742 -10.066 1.00 0.00 H new ATOM 0 HB2 LEU A 20 16.057 0.293 -7.801 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.227 -1.250 -7.820 1.00 0.00 H new ATOM 0 HG LEU A 20 17.355 -0.467 -9.837 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.871 -1.928 -8.491 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.296 -0.536 -7.544 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.577 -2.144 -7.289 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.488 -2.881 -10.298 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.153 -3.170 -9.157 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.868 -2.227 -10.640 1.00 0.00 H new ATOM 272 N THR A 21 12.613 -0.158 -8.243 1.00 0.00 N ATOM 273 CA THR A 21 11.496 0.138 -7.354 1.00 0.00 C ATOM 274 C THR A 21 11.224 -1.092 -6.480 1.00 0.00 C ATOM 275 O THR A 21 11.207 -2.218 -6.982 1.00 0.00 O ATOM 276 CB THR A 21 10.264 0.565 -8.179 1.00 0.00 C ATOM 277 OG1 THR A 21 9.256 1.026 -7.306 1.00 0.00 O ATOM 278 CG2 THR A 21 9.669 -0.539 -9.069 1.00 0.00 C ATOM 0 H THR A 21 12.617 -1.133 -8.541 1.00 0.00 H new ATOM 0 HA THR A 21 11.736 0.973 -6.696 1.00 0.00 H new ATOM 0 HB THR A 21 10.618 1.346 -8.851 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.472 1.300 -7.827 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.808 -0.146 -9.610 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.422 -0.877 -9.781 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.355 -1.378 -8.448 1.00 0.00 H new ATOM 286 N CYS A 22 11.027 -0.886 -5.169 1.00 0.00 N ATOM 287 CA CYS A 22 10.795 -1.989 -4.249 1.00 0.00 C ATOM 288 C CYS A 22 9.380 -2.549 -4.394 1.00 0.00 C ATOM 289 O CYS A 22 8.399 -1.827 -4.216 1.00 0.00 O ATOM 290 CB CYS A 22 11.069 -1.592 -2.800 1.00 0.00 C ATOM 291 SG CYS A 22 11.325 -3.063 -1.779 1.00 0.00 S ATOM 0 H CYS A 22 11.025 0.035 -4.731 1.00 0.00 H new ATOM 0 HA CYS A 22 11.502 -2.774 -4.516 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.949 -0.951 -2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.232 -1.013 -2.411 1.00 0.00 H new ATOM 296 N SER A 23 9.297 -3.856 -4.677 1.00 0.00 N ATOM 297 CA SER A 23 8.071 -4.638 -4.621 1.00 0.00 C ATOM 298 C SER A 23 7.485 -4.607 -3.208 1.00 0.00 C ATOM 299 O SER A 23 8.221 -4.675 -2.225 1.00 0.00 O ATOM 300 CB SER A 23 8.399 -6.076 -5.025 1.00 0.00 C ATOM 301 OG SER A 23 7.224 -6.854 -5.122 1.00 0.00 O ATOM 0 H SER A 23 10.108 -4.407 -4.958 1.00 0.00 H new ATOM 0 HA SER A 23 7.331 -4.218 -5.302 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.922 -6.079 -5.982 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.073 -6.519 -4.292 1.00 0.00 H new ATOM 0 HG SER A 23 7.135 -7.200 -6.035 1.00 0.00 H new ATOM 307 N ASN A 24 6.154 -4.518 -3.116 1.00 0.00 N ATOM 308 CA ASN A 24 5.426 -4.650 -1.861 1.00 0.00 C ATOM 309 C ASN A 24 5.417 -6.115 -1.399 1.00 0.00 C ATOM 310 O ASN A 24 5.699 -6.382 -0.231 1.00 0.00 O ATOM 311 CB ASN A 24 4.002 -4.097 -2.026 1.00 0.00 C ATOM 312 CG ASN A 24 4.010 -2.610 -2.389 1.00 0.00 C ATOM 313 OD1 ASN A 24 3.748 -2.245 -3.534 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.320 -1.747 -1.416 1.00 0.00 N ATOM 0 H ASN A 24 5.551 -4.351 -3.921 1.00 0.00 H new ATOM 0 HA ASN A 24 5.927 -4.068 -1.088 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.481 -4.658 -2.802 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.446 -4.242 -1.100 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.345 -0.746 -1.611 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.531 -2.089 -0.479 1.00 0.00 H new ATOM 321 N LYS A 25 5.087 -7.046 -2.310 1.00 0.00 N ATOM 322 CA LYS A 25 4.949 -8.474 -2.040 1.00 0.00 C ATOM 323 C LYS A 25 6.322 -9.097 -1.745 1.00 0.00 C ATOM 324 O LYS A 25 6.557 -9.536 -0.619 1.00 0.00 O ATOM 325 CB LYS A 25 4.212 -9.139 -3.223 1.00 0.00 C ATOM 326 CG LYS A 25 3.517 -10.474 -2.888 1.00 0.00 C ATOM 327 CD LYS A 25 4.420 -11.652 -2.492 1.00 0.00 C ATOM 328 CE LYS A 25 5.436 -11.989 -3.585 1.00 0.00 C ATOM 329 NZ LYS A 25 6.325 -13.089 -3.179 1.00 0.00 N ATOM 0 H LYS A 25 4.904 -6.810 -3.285 1.00 0.00 H new ATOM 0 HA LYS A 25 4.347 -8.641 -1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.465 -8.443 -3.604 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.927 -9.310 -4.027 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.816 -10.295 -2.072 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.928 -10.775 -3.754 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.947 -11.410 -1.569 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.804 -12.528 -2.287 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.910 -12.264 -4.499 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.031 -11.105 -3.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.000 -13.290 -3.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.845 -12.816 -2.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.759 -13.939 -2.985 1.00 0.00 H new ATOM 343 N HIS A 26 7.215 -9.133 -2.748 1.00 0.00 N ATOM 344 CA HIS A 26 8.541 -9.747 -2.669 1.00 0.00 C ATOM 345 C HIS A 26 9.461 -9.040 -1.662 1.00 0.00 C ATOM 346 O HIS A 26 10.363 -9.680 -1.120 1.00 0.00 O ATOM 347 CB HIS A 26 9.197 -9.771 -4.058 1.00 0.00 C ATOM 348 CG HIS A 26 8.410 -10.534 -5.094 1.00 0.00 C ATOM 349 ND1 HIS A 26 7.302 -10.085 -5.778 1.00 0.00 N ATOM 350 CD2 HIS A 26 8.661 -11.807 -5.532 1.00 0.00 C ATOM 351 CE1 HIS A 26 6.902 -11.069 -6.601 1.00 0.00 C ATOM 352 NE2 HIS A 26 7.699 -12.144 -6.490 1.00 0.00 N ATOM 0 H HIS A 26 7.023 -8.722 -3.662 1.00 0.00 H new ATOM 0 HA HIS A 26 8.400 -10.767 -2.312 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.333 -8.746 -4.402 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.190 -10.213 -3.972 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.466 -12.443 -5.195 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.052 -11.004 -7.264 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.619 -13.024 -6.999 1.00 0.00 H new ATOM 360 N LYS A 27 9.225 -7.741 -1.418 1.00 0.00 N ATOM 361 CA LYS A 27 9.978 -6.880 -0.511 1.00 0.00 C ATOM 362 C LYS A 27 11.480 -6.880 -0.829 1.00 0.00 C ATOM 363 O LYS A 27 12.322 -7.083 0.046 1.00 0.00 O ATOM 364 CB LYS A 27 9.585 -7.191 0.949 1.00 0.00 C ATOM 365 CG LYS A 27 10.016 -6.141 1.994 1.00 0.00 C ATOM 366 CD LYS A 27 9.664 -4.686 1.649 1.00 0.00 C ATOM 367 CE LYS A 27 8.172 -4.485 1.367 1.00 0.00 C ATOM 368 NZ LYS A 27 7.884 -3.099 0.964 1.00 0.00 N ATOM 0 H LYS A 27 8.462 -7.243 -1.876 1.00 0.00 H new ATOM 0 HA LYS A 27 9.704 -5.836 -0.666 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.502 -7.303 0.999 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.018 -8.152 1.226 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.554 -6.392 2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.095 -6.213 2.133 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.963 -4.040 2.474 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.239 -4.375 0.776 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.854 -5.168 0.580 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.595 -4.734 2.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.269 -2.652 1.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.774 -2.566 0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.404 -3.098 0.041 1.00 0.00 H new ATOM 382 N TRP A 28 11.794 -6.616 -2.107 1.00 0.00 N ATOM 383 CA TRP A 28 13.137 -6.324 -2.589 1.00 0.00 C ATOM 384 C TRP A 28 13.085 -5.373 -3.791 1.00 0.00 C ATOM 385 O TRP A 28 12.041 -5.198 -4.420 1.00 0.00 O ATOM 386 CB TRP A 28 13.910 -7.622 -2.891 1.00 0.00 C ATOM 387 CG TRP A 28 13.520 -8.500 -4.051 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.498 -8.336 -4.924 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.195 -9.720 -4.488 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.495 -9.351 -5.854 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.527 -10.236 -5.638 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.321 -10.435 -4.026 1.00 0.00 C ATOM 393 CZ2 TRP A 28 13.953 -11.400 -6.296 1.00 0.00 C ATOM 394 CZ3 TRP A 28 15.760 -11.602 -4.679 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.079 -12.085 -5.810 1.00 0.00 C ATOM 0 H TRP A 28 11.094 -6.601 -2.849 1.00 0.00 H new ATOM 0 HA TRP A 28 13.688 -5.811 -1.801 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.955 -7.346 -3.035 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.864 -8.238 -1.993 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.786 -7.524 -4.895 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.814 -9.437 -6.608 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.855 -10.081 -3.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.423 -11.764 -7.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.626 -12.130 -4.309 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.421 -12.982 -6.305 1.00 0.00 H new ATOM 406 N CYS A 29 14.230 -4.756 -4.104 1.00 0.00 N ATOM 407 CA CYS A 29 14.394 -3.891 -5.263 1.00 0.00 C ATOM 408 C CYS A 29 14.303 -4.721 -6.545 1.00 0.00 C ATOM 409 O CYS A 29 14.945 -5.764 -6.659 1.00 0.00 O ATOM 410 CB CYS A 29 15.737 -3.167 -5.174 1.00 0.00 C ATOM 411 SG CYS A 29 15.974 -2.159 -3.686 1.00 0.00 S ATOM 0 H CYS A 29 15.079 -4.849 -3.546 1.00 0.00 H new ATOM 0 HA CYS A 29 13.599 -3.145 -5.282 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.535 -3.908 -5.222 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.844 -2.526 -6.049 1.00 0.00 H new ATOM 416 N LYS A 30 13.484 -4.259 -7.496 1.00 0.00 N ATOM 417 CA LYS A 30 13.323 -4.878 -8.807 1.00 0.00 C ATOM 418 C LYS A 30 13.084 -3.822 -9.884 1.00 0.00 C ATOM 419 O LYS A 30 12.502 -2.773 -9.618 1.00 0.00 O ATOM 420 CB LYS A 30 12.227 -5.952 -8.794 1.00 0.00 C ATOM 421 CG LYS A 30 10.843 -5.460 -8.338 1.00 0.00 C ATOM 422 CD LYS A 30 9.755 -6.511 -8.598 1.00 0.00 C ATOM 423 CE LYS A 30 10.024 -7.829 -7.866 1.00 0.00 C ATOM 424 NZ LYS A 30 8.989 -8.828 -8.171 1.00 0.00 N ATOM 0 H LYS A 30 12.906 -3.428 -7.369 1.00 0.00 H new ATOM 0 HA LYS A 30 14.254 -5.387 -9.054 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.136 -6.369 -9.797 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.542 -6.764 -8.138 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.873 -5.222 -7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.593 -4.539 -8.864 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.790 -6.115 -8.283 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.687 -6.702 -9.669 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.002 -8.215 -8.154 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.056 -7.651 -6.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.490 -9.089 -7.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.311 -8.429 -8.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.433 -9.674 -8.581 1.00 0.00 H new ATOM 438 N VAL A 31 13.555 -4.117 -11.103 1.00 0.00 N ATOM 439 CA VAL A 31 13.559 -3.189 -12.229 1.00 0.00 C ATOM 440 C VAL A 31 12.119 -2.793 -12.581 1.00 0.00 C ATOM 441 O VAL A 31 11.304 -3.644 -12.940 1.00 0.00 O ATOM 442 CB VAL A 31 14.310 -3.785 -13.444 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.572 -2.682 -14.482 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.670 -4.410 -13.083 1.00 0.00 C ATOM 0 H VAL A 31 13.951 -5.028 -11.333 1.00 0.00 H new ATOM 0 HA VAL A 31 14.098 -2.286 -11.942 1.00 0.00 H new ATOM 0 HB VAL A 31 13.666 -4.574 -13.834 1.00 0.00 H new ATOM 0 HG11 VAL A 31 15.101 -3.105 -15.336 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.623 -2.262 -14.814 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.179 -1.896 -14.032 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.138 -4.807 -13.984 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.315 -3.649 -12.644 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.521 -5.217 -12.366 1.00 0.00 H new ATOM 454 N LEU A 32 11.834 -1.488 -12.459 1.00 0.00 N ATOM 455 CA LEU A 32 10.560 -0.851 -12.786 1.00 0.00 C ATOM 456 C LEU A 32 10.128 -1.178 -14.217 1.00 0.00 C ATOM 457 O LEU A 32 8.999 -1.612 -14.444 1.00 0.00 O ATOM 458 CB LEU A 32 10.694 0.665 -12.533 1.00 0.00 C ATOM 459 CG LEU A 32 9.533 1.542 -13.050 1.00 0.00 C ATOM 460 CD1 LEU A 32 8.196 1.218 -12.364 1.00 0.00 C ATOM 461 CD2 LEU A 32 9.874 3.023 -12.829 1.00 0.00 C ATOM 0 H LEU A 32 12.523 -0.820 -12.112 1.00 0.00 H new ATOM 0 HA LEU A 32 9.769 -1.241 -12.145 1.00 0.00 H new ATOM 0 HB2 LEU A 32 10.795 0.827 -11.460 1.00 0.00 H new ATOM 0 HB3 LEU A 32 11.618 1.010 -12.996 1.00 0.00 H new ATOM 0 HG LEU A 32 9.413 1.329 -14.112 1.00 0.00 H new ATOM 0 HD11 LEU A 32 7.415 1.864 -12.766 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.935 0.176 -12.549 1.00 0.00 H new ATOM 0 HD13 LEU A 32 8.288 1.384 -11.291 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.055 3.643 -13.194 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.023 3.207 -11.765 1.00 0.00 H new ATOM 0 HD23 LEU A 32 10.786 3.271 -13.371 1.00 0.00 H new