USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 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 140:sc= 0 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.00653 K(o=-0.0065,f=-2.6!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.066 K(o=-0.066,f=-0.85) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 22.540 3.355 -2.259 1.00 0.00 N ATOM 19 CA CYS A 2 21.316 2.770 -2.790 1.00 0.00 C ATOM 20 C CYS A 2 21.400 1.240 -2.849 1.00 0.00 C ATOM 21 O CYS A 2 22.477 0.670 -3.037 1.00 0.00 O ATOM 22 CB CYS A 2 21.004 3.384 -4.162 1.00 0.00 C ATOM 23 SG CYS A 2 22.109 2.933 -5.526 1.00 0.00 S ATOM 0 HA CYS A 2 20.493 3.003 -2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.989 3.100 -4.439 1.00 0.00 H new ATOM 0 HB3 CYS A 2 21.015 4.469 -4.060 1.00 0.00 H new ATOM 28 N LYS A 3 20.242 0.589 -2.679 1.00 0.00 N ATOM 29 CA LYS A 3 20.100 -0.863 -2.697 1.00 0.00 C ATOM 30 C LYS A 3 19.965 -1.355 -4.141 1.00 0.00 C ATOM 31 O LYS A 3 19.041 -0.966 -4.854 1.00 0.00 O ATOM 32 CB LYS A 3 18.879 -1.266 -1.852 1.00 0.00 C ATOM 33 CG LYS A 3 19.098 -1.107 -0.338 1.00 0.00 C ATOM 34 CD LYS A 3 20.077 -2.123 0.262 1.00 0.00 C ATOM 35 CE LYS A 3 20.178 -1.901 1.772 1.00 0.00 C ATOM 36 NZ LYS A 3 21.120 -2.847 2.392 1.00 0.00 N ATOM 0 H LYS A 3 19.359 1.075 -2.522 1.00 0.00 H new ATOM 0 HA LYS A 3 20.986 -1.329 -2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.024 -0.660 -2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.626 -2.304 -2.067 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.467 -0.101 -0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.138 -1.200 0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.738 -3.138 0.054 1.00 0.00 H new ATOM 0 HD3 LYS A 3 21.059 -2.015 -0.199 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.503 -0.879 1.970 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.193 -2.016 2.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 21.166 -2.670 3.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 20.796 -3.821 2.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.065 -2.719 1.976 1.00 0.00 H new ATOM 50 N GLY A 4 20.895 -2.223 -4.567 1.00 0.00 N ATOM 51 CA GLY A 4 20.917 -2.804 -5.901 1.00 0.00 C ATOM 52 C GLY A 4 19.778 -3.800 -6.126 1.00 0.00 C ATOM 53 O GLY A 4 19.038 -4.145 -5.205 1.00 0.00 O ATOM 0 H GLY A 4 21.663 -2.541 -3.976 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.850 -2.007 -6.642 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.871 -3.307 -6.059 1.00 0.00 H new ATOM 57 N PHE A 5 19.651 -4.253 -7.378 1.00 0.00 N ATOM 58 CA PHE A 5 18.650 -5.172 -7.866 1.00 0.00 C ATOM 59 C PHE A 5 18.735 -6.521 -7.138 1.00 0.00 C ATOM 60 O PHE A 5 19.728 -7.239 -7.265 1.00 0.00 O ATOM 61 CB PHE A 5 18.909 -5.297 -9.372 1.00 0.00 C ATOM 62 CG PHE A 5 18.002 -6.250 -10.109 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.613 -6.231 -9.883 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.562 -7.171 -11.013 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.788 -7.152 -10.542 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.735 -8.083 -11.682 1.00 0.00 C ATOM 67 CZ PHE A 5 16.354 -8.070 -11.438 1.00 0.00 C ATOM 0 H PHE A 5 20.293 -3.961 -8.115 1.00 0.00 H new ATOM 0 HA PHE A 5 17.637 -4.815 -7.678 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.813 -4.309 -9.823 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.941 -5.616 -9.520 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.184 -5.509 -9.204 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.627 -7.175 -11.191 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.723 -7.155 -10.361 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.158 -8.790 -12.380 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.717 -8.778 -11.948 1.00 0.00 H new ATOM 77 N GLY A 6 17.680 -6.836 -6.373 1.00 0.00 N ATOM 78 CA GLY A 6 17.529 -8.070 -5.610 1.00 0.00 C ATOM 79 C GLY A 6 17.654 -7.874 -4.094 1.00 0.00 C ATOM 80 O GLY A 6 17.224 -8.751 -3.344 1.00 0.00 O ATOM 0 H GLY A 6 16.881 -6.210 -6.269 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.556 -8.508 -5.832 1.00 0.00 H new ATOM 0 HA3 GLY A 6 18.283 -8.785 -5.939 1.00 0.00 H new ATOM 84 N LYS A 7 18.253 -6.759 -3.644 1.00 0.00 N ATOM 85 CA LYS A 7 18.492 -6.463 -2.235 1.00 0.00 C ATOM 86 C LYS A 7 17.199 -6.018 -1.548 1.00 0.00 C ATOM 87 O LYS A 7 16.478 -5.165 -2.067 1.00 0.00 O ATOM 88 CB LYS A 7 19.553 -5.360 -2.090 1.00 0.00 C ATOM 89 CG LYS A 7 20.946 -5.710 -2.639 1.00 0.00 C ATOM 90 CD LYS A 7 21.607 -6.859 -1.865 1.00 0.00 C ATOM 91 CE LYS A 7 23.044 -7.064 -2.345 1.00 0.00 C ATOM 92 NZ LYS A 7 23.712 -8.138 -1.592 1.00 0.00 N ATOM 0 H LYS A 7 18.589 -6.027 -4.269 1.00 0.00 H new ATOM 0 HA LYS A 7 18.852 -7.374 -1.757 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.195 -4.465 -2.599 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.650 -5.109 -1.034 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.861 -5.985 -3.690 1.00 0.00 H new ATOM 0 HG3 LYS A 7 21.585 -4.828 -2.591 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.601 -6.638 -0.798 1.00 0.00 H new ATOM 0 HD3 LYS A 7 21.035 -7.777 -2.004 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.043 -7.308 -3.407 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.603 -6.135 -2.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 24.685 -8.253 -1.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 23.733 -7.892 -0.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 23.191 -9.029 -1.721 1.00 0.00 H new ATOM 106 N SER A 8 16.938 -6.589 -0.363 1.00 0.00 N ATOM 107 CA SER A 8 15.794 -6.270 0.481 1.00 0.00 C ATOM 108 C SER A 8 15.852 -4.808 0.933 1.00 0.00 C ATOM 109 O SER A 8 16.840 -4.370 1.524 1.00 0.00 O ATOM 110 CB SER A 8 15.751 -7.217 1.684 1.00 0.00 C ATOM 111 OG SER A 8 15.515 -8.545 1.262 1.00 0.00 O ATOM 0 H SER A 8 17.540 -7.307 0.040 1.00 0.00 H new ATOM 0 HA SER A 8 14.879 -6.405 -0.096 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.694 -7.165 2.229 1.00 0.00 H new ATOM 0 HB3 SER A 8 14.967 -6.904 2.373 1.00 0.00 H new ATOM 0 HG SER A 8 15.492 -9.137 2.043 1.00 0.00 H new ATOM 117 N CYS A 9 14.789 -4.061 0.608 1.00 0.00 N ATOM 118 CA CYS A 9 14.703 -2.618 0.799 1.00 0.00 C ATOM 119 C CYS A 9 14.236 -2.225 2.206 1.00 0.00 C ATOM 120 O CYS A 9 13.746 -3.047 2.983 1.00 0.00 O ATOM 121 CB CYS A 9 13.727 -2.037 -0.230 1.00 0.00 C ATOM 122 SG CYS A 9 11.986 -2.430 0.103 1.00 0.00 S ATOM 0 H CYS A 9 13.946 -4.460 0.195 1.00 0.00 H new ATOM 0 HA CYS A 9 15.707 -2.215 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.846 -0.954 -0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.991 -2.412 -1.219 1.00 0.00 H new ATOM 127 N VAL A 10 14.319 -0.914 2.463 1.00 0.00 N ATOM 128 CA VAL A 10 13.513 -0.205 3.449 1.00 0.00 C ATOM 129 C VAL A 10 12.088 -0.081 2.880 1.00 0.00 C ATOM 130 O VAL A 10 11.956 0.362 1.736 1.00 0.00 O ATOM 131 CB VAL A 10 14.118 1.197 3.689 1.00 0.00 C ATOM 132 CG1 VAL A 10 13.163 2.146 4.433 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.428 1.087 4.486 1.00 0.00 C ATOM 0 H VAL A 10 14.972 -0.303 1.972 1.00 0.00 H new ATOM 0 HA VAL A 10 13.493 -0.739 4.399 1.00 0.00 H new ATOM 0 HB VAL A 10 14.305 1.619 2.701 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.646 3.113 4.571 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.251 2.275 3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.914 1.723 5.406 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.841 2.083 4.646 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.229 0.617 5.449 1.00 0.00 H new ATOM 0 HG23 VAL A 10 16.144 0.483 3.928 1.00 0.00 H new ATOM 143 N PRO A 11 11.029 -0.414 3.648 1.00 0.00 N ATOM 144 CA PRO A 11 9.647 -0.190 3.243 1.00 0.00 C ATOM 145 C PRO A 11 9.355 1.317 3.174 1.00 0.00 C ATOM 146 O PRO A 11 9.184 1.992 4.190 1.00 0.00 O ATOM 147 CB PRO A 11 8.784 -0.939 4.262 1.00 0.00 C ATOM 148 CG PRO A 11 9.650 -0.962 5.521 1.00 0.00 C ATOM 149 CD PRO A 11 11.076 -1.014 4.974 1.00 0.00 C ATOM 0 HA PRO A 11 9.431 -0.566 2.243 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.837 -0.429 4.437 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.545 -1.947 3.921 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.488 -0.076 6.135 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.428 -1.828 6.145 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.761 -0.469 5.623 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.435 -2.042 4.923 1.00 0.00 H new ATOM 157 N GLY A 12 9.354 1.822 1.937 1.00 0.00 N ATOM 158 CA GLY A 12 9.344 3.223 1.561 1.00 0.00 C ATOM 159 C GLY A 12 9.743 3.337 0.085 1.00 0.00 C ATOM 160 O GLY A 12 9.339 4.287 -0.584 1.00 0.00 O ATOM 0 H GLY A 12 9.361 1.212 1.120 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.354 3.650 1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.037 3.787 2.185 1.00 0.00 H new ATOM 164 N LYS A 13 10.534 2.358 -0.402 1.00 0.00 N ATOM 165 CA LYS A 13 11.099 2.232 -1.741 1.00 0.00 C ATOM 166 C LYS A 13 12.159 3.307 -2.014 1.00 0.00 C ATOM 167 O LYS A 13 12.638 3.436 -3.142 1.00 0.00 O ATOM 168 CB LYS A 13 10.015 2.183 -2.842 1.00 0.00 C ATOM 169 CG LYS A 13 8.738 1.404 -2.477 1.00 0.00 C ATOM 170 CD LYS A 13 7.862 1.160 -3.708 1.00 0.00 C ATOM 171 CE LYS A 13 6.591 0.410 -3.303 1.00 0.00 C ATOM 172 NZ LYS A 13 5.750 0.105 -4.471 1.00 0.00 N ATOM 0 H LYS A 13 10.811 1.575 0.190 1.00 0.00 H new ATOM 0 HA LYS A 13 11.606 1.268 -1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.736 3.205 -3.099 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.449 1.737 -3.736 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.009 0.449 -2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.172 1.960 -1.730 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.601 2.110 -4.173 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.414 0.583 -4.450 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.860 -0.516 -2.795 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.024 1.010 -2.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.897 -0.403 -4.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.474 0.991 -4.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.284 -0.488 -5.138 1.00 0.00 H new ATOM 186 N ASN A 14 12.520 4.063 -0.967 1.00 0.00 N ATOM 187 CA ASN A 14 13.440 5.181 -1.009 1.00 0.00 C ATOM 188 C ASN A 14 14.871 4.734 -1.325 1.00 0.00 C ATOM 189 O ASN A 14 15.611 5.476 -1.972 1.00 0.00 O ATOM 190 CB ASN A 14 13.372 5.971 0.309 1.00 0.00 C ATOM 191 CG ASN A 14 13.758 5.141 1.539 1.00 0.00 C ATOM 192 OD1 ASN A 14 12.957 4.350 2.034 1.00 0.00 O ATOM 193 ND2 ASN A 14 14.983 5.325 2.040 1.00 0.00 N ATOM 0 H ASN A 14 12.155 3.894 -0.030 1.00 0.00 H new ATOM 0 HA ASN A 14 13.135 5.839 -1.823 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.034 6.834 0.241 1.00 0.00 H new ATOM 0 HB3 ASN A 14 12.360 6.355 0.442 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.282 4.800 2.862 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.619 5.991 1.601 1.00 0.00 H new ATOM 200 N GLU A 15 15.254 3.537 -0.851 1.00 0.00 N ATOM 201 CA GLU A 15 16.602 3.000 -0.972 1.00 0.00 C ATOM 202 C GLU A 15 16.979 2.667 -2.415 1.00 0.00 C ATOM 203 O GLU A 15 18.058 3.068 -2.840 1.00 0.00 O ATOM 204 CB GLU A 15 16.754 1.748 -0.099 1.00 0.00 C ATOM 205 CG GLU A 15 16.958 2.068 1.385 1.00 0.00 C ATOM 206 CD GLU A 15 18.274 2.801 1.651 1.00 0.00 C ATOM 207 OE1 GLU A 15 19.330 2.136 1.556 1.00 0.00 O ATOM 208 OE2 GLU A 15 18.204 4.014 1.946 1.00 0.00 O ATOM 0 H GLU A 15 14.615 2.909 -0.364 1.00 0.00 H new ATOM 0 HA GLU A 15 17.282 3.780 -0.630 1.00 0.00 H new ATOM 0 HB2 GLU A 15 15.867 1.125 -0.211 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.601 1.163 -0.458 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.128 2.679 1.739 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.939 1.142 1.959 1.00 0.00 H new ATOM 215 N CYS A 16 16.135 1.905 -3.132 1.00 0.00 N ATOM 216 CA CYS A 16 16.486 1.246 -4.386 1.00 0.00 C ATOM 217 C CYS A 16 17.056 2.218 -5.432 1.00 0.00 C ATOM 218 O CYS A 16 16.549 3.330 -5.589 1.00 0.00 O ATOM 219 CB CYS A 16 15.270 0.496 -4.936 1.00 0.00 C ATOM 220 SG CYS A 16 14.561 -0.775 -3.854 1.00 0.00 S ATOM 0 H CYS A 16 15.172 1.731 -2.844 1.00 0.00 H new ATOM 0 HA CYS A 16 17.282 0.534 -4.170 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.492 1.224 -5.165 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.554 0.026 -5.878 1.00 0.00 H new ATOM 225 N CYS A 17 18.125 1.784 -6.122 1.00 0.00 N ATOM 226 CA CYS A 17 18.899 2.568 -7.090 1.00 0.00 C ATOM 227 C CYS A 17 18.076 2.997 -8.319 1.00 0.00 C ATOM 228 O CYS A 17 16.899 2.662 -8.453 1.00 0.00 O ATOM 229 CB CYS A 17 20.136 1.765 -7.540 1.00 0.00 C ATOM 230 SG CYS A 17 21.294 1.213 -6.258 1.00 0.00 S ATOM 0 H CYS A 17 18.486 0.836 -6.013 1.00 0.00 H new ATOM 0 HA CYS A 17 19.205 3.483 -6.584 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.786 0.884 -8.078 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.691 2.375 -8.253 1.00 0.00 H new ATOM 235 N SER A 18 18.721 3.756 -9.217 1.00 0.00 N ATOM 236 CA SER A 18 18.139 4.280 -10.448 1.00 0.00 C ATOM 237 C SER A 18 17.697 3.143 -11.378 1.00 0.00 C ATOM 238 O SER A 18 18.523 2.380 -11.878 1.00 0.00 O ATOM 239 CB SER A 18 19.151 5.190 -11.155 1.00 0.00 C ATOM 240 OG SER A 18 19.466 6.312 -10.358 1.00 0.00 O ATOM 0 H SER A 18 19.697 4.028 -9.096 1.00 0.00 H new ATOM 0 HA SER A 18 17.254 4.862 -10.191 1.00 0.00 H new ATOM 0 HB2 SER A 18 20.059 4.629 -11.374 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.743 5.521 -12.110 1.00 0.00 H new ATOM 0 HG SER A 18 20.114 6.876 -10.829 1.00 0.00 H new ATOM 246 N GLY A 19 16.377 3.054 -11.591 1.00 0.00 N ATOM 247 CA GLY A 19 15.717 2.074 -12.445 1.00 0.00 C ATOM 248 C GLY A 19 15.197 0.871 -11.653 1.00 0.00 C ATOM 249 O GLY A 19 15.070 -0.212 -12.222 1.00 0.00 O ATOM 0 H GLY A 19 15.717 3.694 -11.150 1.00 0.00 H new ATOM 0 HA2 GLY A 19 14.886 2.550 -12.966 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.416 1.730 -13.207 1.00 0.00 H new ATOM 253 N LEU A 20 14.892 1.074 -10.361 1.00 0.00 N ATOM 254 CA LEU A 20 14.387 0.067 -9.433 1.00 0.00 C ATOM 255 C LEU A 20 13.274 0.668 -8.566 1.00 0.00 C ATOM 256 O LEU A 20 13.145 1.886 -8.431 1.00 0.00 O ATOM 257 CB LEU A 20 15.515 -0.462 -8.528 1.00 0.00 C ATOM 258 CG LEU A 20 16.695 -1.145 -9.243 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.845 -1.359 -8.253 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.294 -2.495 -9.847 1.00 0.00 C ATOM 0 H LEU A 20 14.998 1.988 -9.922 1.00 0.00 H new ATOM 0 HA LEU A 20 13.990 -0.764 -10.015 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.904 0.371 -7.943 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.084 -1.172 -7.823 1.00 0.00 H new ATOM 0 HG LEU A 20 17.010 -0.490 -10.056 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.678 -1.843 -8.762 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.170 -0.396 -7.859 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.506 -1.991 -7.432 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.156 -2.943 -10.342 1.00 0.00 H new ATOM 0 HD22 LEU A 20 15.945 -3.158 -9.056 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.496 -2.346 -10.574 1.00 0.00 H new ATOM 272 N THR A 21 12.475 -0.228 -7.976 1.00 0.00 N ATOM 273 CA THR A 21 11.340 0.069 -7.111 1.00 0.00 C ATOM 274 C THR A 21 11.040 -1.190 -6.295 1.00 0.00 C ATOM 275 O THR A 21 10.989 -2.289 -6.849 1.00 0.00 O ATOM 276 CB THR A 21 10.125 0.539 -7.942 1.00 0.00 C ATOM 277 OG1 THR A 21 9.102 0.968 -7.068 1.00 0.00 O ATOM 278 CG2 THR A 21 9.543 -0.513 -8.901 1.00 0.00 C ATOM 0 H THR A 21 12.615 -1.231 -8.099 1.00 0.00 H new ATOM 0 HA THR A 21 11.571 0.890 -6.432 1.00 0.00 H new ATOM 0 HB THR A 21 10.499 1.347 -8.571 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.330 1.269 -7.591 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.695 -0.087 -9.438 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.308 -0.818 -9.615 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.212 -1.381 -8.331 1.00 0.00 H new ATOM 286 N CYS A 22 10.876 -1.040 -4.975 1.00 0.00 N ATOM 287 CA CYS A 22 10.723 -2.188 -4.097 1.00 0.00 C ATOM 288 C CYS A 22 9.345 -2.841 -4.250 1.00 0.00 C ATOM 289 O CYS A 22 8.315 -2.170 -4.202 1.00 0.00 O ATOM 290 CB CYS A 22 11.008 -1.805 -2.651 1.00 0.00 C ATOM 291 SG CYS A 22 11.324 -3.250 -1.619 1.00 0.00 S ATOM 0 H CYS A 22 10.847 -0.137 -4.501 1.00 0.00 H new ATOM 0 HA CYS A 22 11.459 -2.935 -4.395 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.870 -1.139 -2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.160 -1.251 -2.249 1.00 0.00 H new ATOM 296 N SER A 23 9.359 -4.167 -4.429 1.00 0.00 N ATOM 297 CA SER A 23 8.201 -5.038 -4.553 1.00 0.00 C ATOM 298 C SER A 23 7.316 -4.959 -3.306 1.00 0.00 C ATOM 299 O SER A 23 7.815 -4.986 -2.181 1.00 0.00 O ATOM 300 CB SER A 23 8.704 -6.473 -4.764 1.00 0.00 C ATOM 301 OG SER A 23 7.630 -7.351 -5.021 1.00 0.00 O ATOM 0 H SER A 23 10.236 -4.685 -4.494 1.00 0.00 H new ATOM 0 HA SER A 23 7.594 -4.722 -5.401 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.406 -6.497 -5.597 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.247 -6.806 -3.880 1.00 0.00 H new ATOM 0 HG SER A 23 7.889 -7.989 -5.719 1.00 0.00 H new ATOM 307 N ASN A 24 5.997 -4.885 -3.521 1.00 0.00 N ATOM 308 CA ASN A 24 4.997 -5.015 -2.467 1.00 0.00 C ATOM 309 C ASN A 24 5.022 -6.423 -1.850 1.00 0.00 C ATOM 310 O ASN A 24 4.933 -6.553 -0.630 1.00 0.00 O ATOM 311 CB ASN A 24 3.604 -4.643 -3.009 1.00 0.00 C ATOM 312 CG ASN A 24 3.109 -5.551 -4.141 1.00 0.00 C ATOM 313 OD1 ASN A 24 3.550 -5.426 -5.283 1.00 0.00 O ATOM 314 ND2 ASN A 24 2.182 -6.463 -3.831 1.00 0.00 N ATOM 0 H ASN A 24 5.594 -4.731 -4.445 1.00 0.00 H new ATOM 0 HA ASN A 24 5.238 -4.318 -1.665 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.886 -4.678 -2.190 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.629 -3.614 -3.368 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.817 -7.084 -4.553 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.840 -6.537 -2.873 1.00 0.00 H new ATOM 321 N LYS A 25 5.131 -7.460 -2.696 1.00 0.00 N ATOM 322 CA LYS A 25 5.077 -8.866 -2.320 1.00 0.00 C ATOM 323 C LYS A 25 6.384 -9.283 -1.629 1.00 0.00 C ATOM 324 O LYS A 25 6.381 -9.518 -0.420 1.00 0.00 O ATOM 325 CB LYS A 25 4.741 -9.689 -3.582 1.00 0.00 C ATOM 326 CG LYS A 25 4.293 -11.139 -3.328 1.00 0.00 C ATOM 327 CD LYS A 25 5.418 -12.084 -2.886 1.00 0.00 C ATOM 328 CE LYS A 25 4.935 -13.535 -2.921 1.00 0.00 C ATOM 329 NZ LYS A 25 6.008 -14.464 -2.532 1.00 0.00 N ATOM 0 H LYS A 25 5.264 -7.327 -3.699 1.00 0.00 H new ATOM 0 HA LYS A 25 4.292 -9.054 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.952 -9.174 -4.131 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.619 -9.706 -4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.516 -11.137 -2.564 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.843 -11.532 -4.240 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.281 -11.965 -3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.744 -11.826 -1.878 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.086 -13.654 -2.248 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.584 -13.780 -3.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.651 -15.440 -2.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.808 -14.365 -3.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.325 -14.244 -1.566 1.00 0.00 H new ATOM 343 N HIS A 26 7.481 -9.396 -2.395 1.00 0.00 N ATOM 344 CA HIS A 26 8.764 -9.934 -1.944 1.00 0.00 C ATOM 345 C HIS A 26 9.506 -9.021 -0.958 1.00 0.00 C ATOM 346 O HIS A 26 10.305 -9.520 -0.166 1.00 0.00 O ATOM 347 CB HIS A 26 9.663 -10.193 -3.158 1.00 0.00 C ATOM 348 CG HIS A 26 9.104 -11.199 -4.132 1.00 0.00 C ATOM 349 ND1 HIS A 26 9.073 -12.564 -3.963 1.00 0.00 N ATOM 350 CD2 HIS A 26 8.543 -10.931 -5.352 1.00 0.00 C ATOM 351 CE1 HIS A 26 8.505 -13.098 -5.059 1.00 0.00 C ATOM 352 NE2 HIS A 26 8.162 -12.142 -5.938 1.00 0.00 N ATOM 0 H HIS A 26 7.495 -9.106 -3.373 1.00 0.00 H new ATOM 0 HA HIS A 26 8.540 -10.858 -1.411 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.831 -9.251 -3.680 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.635 -10.542 -2.809 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.416 -9.951 -5.788 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.346 -14.155 -5.212 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.716 -12.273 -6.846 1.00 0.00 H new ATOM 360 N LYS A 27 9.273 -7.702 -1.039 1.00 0.00 N ATOM 361 CA LYS A 27 10.072 -6.654 -0.413 1.00 0.00 C ATOM 362 C LYS A 27 11.557 -6.792 -0.777 1.00 0.00 C ATOM 363 O LYS A 27 12.411 -7.013 0.082 1.00 0.00 O ATOM 364 CB LYS A 27 9.770 -6.541 1.094 1.00 0.00 C ATOM 365 CG LYS A 27 10.257 -5.192 1.656 1.00 0.00 C ATOM 366 CD LYS A 27 9.989 -5.021 3.156 1.00 0.00 C ATOM 367 CE LYS A 27 10.823 -5.997 3.991 1.00 0.00 C ATOM 368 NZ LYS A 27 10.605 -5.791 5.432 1.00 0.00 N ATOM 0 H LYS A 27 8.486 -7.327 -1.568 1.00 0.00 H new ATOM 0 HA LYS A 27 9.778 -5.688 -0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.698 -6.643 1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.256 -7.358 1.628 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.327 -5.097 1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.768 -4.383 1.113 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.219 -3.998 3.453 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.930 -5.181 3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.562 -7.021 3.725 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.880 -5.866 3.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.184 -6.467 5.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.877 -4.821 5.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.600 -5.940 5.656 1.00 0.00 H new ATOM 382 N TRP A 28 11.843 -6.619 -2.075 1.00 0.00 N ATOM 383 CA TRP A 28 13.167 -6.298 -2.590 1.00 0.00 C ATOM 384 C TRP A 28 13.073 -5.411 -3.822 1.00 0.00 C ATOM 385 O TRP A 28 12.036 -5.314 -4.474 1.00 0.00 O ATOM 386 CB TRP A 28 13.988 -7.552 -2.909 1.00 0.00 C ATOM 387 CG TRP A 28 13.410 -8.549 -3.869 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.923 -8.337 -5.114 1.00 0.00 C ATOM 389 CD2 TRP A 28 13.300 -9.980 -3.658 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.485 -9.525 -5.659 1.00 0.00 N ATOM 391 CE2 TRP A 28 12.697 -10.583 -4.798 1.00 0.00 C ATOM 392 CE3 TRP A 28 13.670 -10.815 -2.590 1.00 0.00 C ATOM 393 CZ2 TRP A 28 12.448 -11.963 -4.862 1.00 0.00 C ATOM 394 CZ3 TRP A 28 13.422 -12.199 -2.638 1.00 0.00 C ATOM 395 CH2 TRP A 28 12.808 -12.772 -3.769 1.00 0.00 C ATOM 0 H TRP A 28 11.138 -6.702 -2.808 1.00 0.00 H new ATOM 0 HA TRP A 28 13.685 -5.756 -1.799 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.951 -7.229 -3.304 1.00 0.00 H new ATOM 0 HB3 TRP A 28 14.186 -8.069 -1.970 1.00 0.00 H new ATOM 0 HD1 TRP A 28 12.883 -7.377 -5.608 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.058 -9.611 -6.581 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.151 -10.389 -1.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 11.987 -12.397 -5.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 13.704 -12.825 -1.804 1.00 0.00 H new ATOM 0 HH2 TRP A 28 12.613 -13.834 -3.797 1.00 0.00 H new ATOM 406 N CYS A 29 14.213 -4.801 -4.143 1.00 0.00 N ATOM 407 CA CYS A 29 14.389 -3.933 -5.295 1.00 0.00 C ATOM 408 C CYS A 29 14.238 -4.745 -6.586 1.00 0.00 C ATOM 409 O CYS A 29 14.954 -5.723 -6.794 1.00 0.00 O ATOM 410 CB CYS A 29 15.761 -3.262 -5.205 1.00 0.00 C ATOM 411 SG CYS A 29 16.005 -2.215 -3.741 1.00 0.00 S ATOM 0 H CYS A 29 15.063 -4.904 -3.588 1.00 0.00 H new ATOM 0 HA CYS A 29 13.625 -3.156 -5.305 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.529 -4.036 -5.213 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.912 -2.655 -6.097 1.00 0.00 H new ATOM 416 N LYS A 30 13.281 -4.340 -7.431 1.00 0.00 N ATOM 417 CA LYS A 30 12.999 -4.945 -8.732 1.00 0.00 C ATOM 418 C LYS A 30 12.780 -3.863 -9.794 1.00 0.00 C ATOM 419 O LYS A 30 12.431 -2.731 -9.470 1.00 0.00 O ATOM 420 CB LYS A 30 11.820 -5.930 -8.652 1.00 0.00 C ATOM 421 CG LYS A 30 10.493 -5.292 -8.204 1.00 0.00 C ATOM 422 CD LYS A 30 9.291 -6.234 -8.354 1.00 0.00 C ATOM 423 CE LYS A 30 8.955 -6.497 -9.825 1.00 0.00 C ATOM 424 NZ LYS A 30 7.769 -7.358 -9.959 1.00 0.00 N ATOM 0 H LYS A 30 12.664 -3.557 -7.218 1.00 0.00 H new ATOM 0 HA LYS A 30 13.869 -5.528 -9.034 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.677 -6.389 -9.631 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.077 -6.731 -7.959 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.578 -4.985 -7.162 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.315 -4.390 -8.789 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.506 -7.179 -7.855 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.424 -5.800 -7.855 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.778 -5.550 -10.334 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.806 -6.969 -10.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.568 -7.517 -10.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.948 -8.270 -9.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.952 -6.896 -9.512 1.00 0.00 H new ATOM 438 N VAL A 31 13.014 -4.222 -11.063 1.00 0.00 N ATOM 439 CA VAL A 31 13.132 -3.289 -12.181 1.00 0.00 C ATOM 440 C VAL A 31 11.841 -2.479 -12.382 1.00 0.00 C ATOM 441 O VAL A 31 10.795 -3.032 -12.723 1.00 0.00 O ATOM 442 CB VAL A 31 13.572 -4.022 -13.468 1.00 0.00 C ATOM 443 CG1 VAL A 31 13.950 -2.998 -14.549 1.00 0.00 C ATOM 444 CG2 VAL A 31 14.784 -4.945 -13.243 1.00 0.00 C ATOM 0 H VAL A 31 13.129 -5.196 -11.343 1.00 0.00 H new ATOM 0 HA VAL A 31 13.913 -2.569 -11.937 1.00 0.00 H new ATOM 0 HB VAL A 31 12.726 -4.634 -13.779 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.259 -3.521 -15.454 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.088 -2.368 -14.771 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.771 -2.377 -14.191 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.048 -5.433 -14.181 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.630 -4.355 -12.890 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.533 -5.701 -12.499 1.00 0.00 H new ATOM 454 N LEU A 32 11.953 -1.158 -12.176 1.00 0.00 N ATOM 455 CA LEU A 32 10.918 -0.164 -12.446 1.00 0.00 C ATOM 456 C LEU A 32 10.627 -0.073 -13.944 1.00 0.00 C ATOM 457 O LEU A 32 9.477 -0.178 -14.368 1.00 0.00 O ATOM 458 CB LEU A 32 11.376 1.197 -11.877 1.00 0.00 C ATOM 459 CG LEU A 32 10.479 2.406 -12.213 1.00 0.00 C ATOM 460 CD1 LEU A 32 9.060 2.259 -11.642 1.00 0.00 C ATOM 461 CD2 LEU A 32 11.128 3.683 -11.658 1.00 0.00 C ATOM 0 H LEU A 32 12.805 -0.742 -11.801 1.00 0.00 H new ATOM 0 HA LEU A 32 9.989 -0.460 -11.960 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.444 1.111 -10.793 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.381 1.402 -12.244 1.00 0.00 H new ATOM 0 HG LEU A 32 10.387 2.461 -13.298 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.469 3.136 -11.906 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.591 1.367 -12.057 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.112 2.170 -10.557 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.499 4.542 -11.892 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.236 3.596 -10.577 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.110 3.818 -12.111 1.00 0.00 H new