USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 2 SER OG : rot 16:sc= 0.539 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -114:sc= -2.45! (180deg=-6.12!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 142:sc= -1.63 (180deg=-2.08!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.95 X(o=-0.95,f=-0.84) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0874 K(o=-0.087,f=-2.7!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.043 F(o=-1.2,f=-0.043) USER MOD Single : A 28 SER OG : rot 180:sc= -0.168 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.591 -1.548 -2.572 1.00 1.00 N ATOM 20 CA SER A 2 4.387 -2.779 -2.898 1.00 1.00 C ATOM 21 C SER A 2 5.891 -2.526 -2.815 1.00 1.00 C ATOM 22 O SER A 2 6.425 -1.727 -3.558 1.00 1.00 O ATOM 23 CB SER A 2 4.014 -3.243 -4.316 1.00 1.00 C ATOM 24 OG SER A 2 2.635 -3.574 -4.217 1.00 1.00 O ATOM 0 HA SER A 2 4.148 -3.549 -2.165 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.184 -2.456 -5.051 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.610 -4.102 -4.625 1.00 1.00 H new ATOM 0 HG SER A 2 2.264 -3.187 -3.397 1.00 1.00 H new ATOM 30 N CYS A 3 6.511 -3.228 -1.900 1.00 1.00 N ATOM 31 CA CYS A 3 7.994 -3.067 -1.711 1.00 1.00 C ATOM 32 C CYS A 3 8.716 -4.373 -2.045 1.00 1.00 C ATOM 33 O CYS A 3 8.086 -5.334 -2.443 1.00 1.00 O ATOM 34 CB CYS A 3 8.240 -2.659 -0.259 1.00 1.00 C ATOM 35 SG CYS A 3 7.547 -3.802 0.937 1.00 1.00 S ATOM 0 H CYS A 3 6.063 -3.901 -1.278 1.00 1.00 H new ATOM 0 HA CYS A 3 8.384 -2.300 -2.380 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.314 -2.577 -0.091 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.815 -1.669 -0.092 1.00 1.00 H new ATOM 40 N THR A 4 10.016 -4.383 -1.877 1.00 1.00 N ATOM 41 CA THR A 4 10.805 -5.621 -2.180 1.00 1.00 C ATOM 42 C THR A 4 11.480 -6.161 -0.921 1.00 1.00 C ATOM 43 O THR A 4 11.429 -7.347 -0.656 1.00 1.00 O ATOM 44 CB THR A 4 11.861 -5.276 -3.250 1.00 1.00 C ATOM 45 OG1 THR A 4 11.101 -4.795 -4.353 1.00 1.00 O ATOM 46 CG2 THR A 4 12.575 -6.541 -3.774 1.00 1.00 C ATOM 0 H THR A 4 10.565 -3.590 -1.544 1.00 1.00 H new ATOM 0 HA THR A 4 10.136 -6.397 -2.551 1.00 1.00 H new ATOM 0 HB THR A 4 12.600 -4.588 -2.839 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.705 -4.549 -5.084 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.312 -6.258 -4.526 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.076 -7.045 -2.947 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.842 -7.214 -4.219 1.00 1.00 H new ATOM 54 N GLY A 5 12.090 -5.266 -0.185 1.00 1.00 N ATOM 55 CA GLY A 5 12.793 -5.658 1.059 1.00 1.00 C ATOM 56 C GLY A 5 12.573 -4.648 2.186 1.00 1.00 C ATOM 57 O GLY A 5 11.984 -3.602 1.997 1.00 1.00 O ATOM 0 H GLY A 5 12.127 -4.270 -0.402 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.443 -6.640 1.379 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.860 -5.750 0.858 1.00 1.00 H new ATOM 61 N SER A 6 13.076 -5.020 3.339 1.00 1.00 N ATOM 62 CA SER A 6 12.968 -4.163 4.561 1.00 1.00 C ATOM 63 C SER A 6 13.874 -2.914 4.441 1.00 1.00 C ATOM 64 O SER A 6 13.993 -2.148 5.374 1.00 1.00 O ATOM 65 CB SER A 6 13.392 -4.990 5.778 1.00 1.00 C ATOM 66 OG SER A 6 12.433 -6.037 5.837 1.00 1.00 O ATOM 0 H SER A 6 13.568 -5.901 3.486 1.00 1.00 H new ATOM 0 HA SER A 6 11.937 -3.826 4.671 1.00 1.00 H new ATOM 0 HB2 SER A 6 14.403 -5.381 5.661 1.00 1.00 H new ATOM 0 HB3 SER A 6 13.385 -4.391 6.689 1.00 1.00 H new ATOM 0 HG SER A 6 12.634 -6.622 6.597 1.00 1.00 H new ATOM 72 N LYS A 7 14.470 -2.765 3.284 1.00 1.00 N ATOM 73 CA LYS A 7 15.393 -1.639 2.937 1.00 1.00 C ATOM 74 C LYS A 7 14.589 -0.755 1.998 1.00 1.00 C ATOM 75 O LYS A 7 14.692 0.441 2.022 1.00 1.00 O ATOM 76 CB LYS A 7 16.648 -2.166 2.217 1.00 1.00 C ATOM 77 CG LYS A 7 17.627 -2.880 3.195 1.00 1.00 C ATOM 78 CD LYS A 7 17.001 -4.087 3.939 1.00 1.00 C ATOM 79 CE LYS A 7 16.360 -5.060 2.937 1.00 1.00 C ATOM 80 NZ LYS A 7 15.915 -6.301 3.634 1.00 1.00 N ATOM 0 H LYS A 7 14.343 -3.425 2.517 1.00 1.00 H new ATOM 0 HA LYS A 7 15.737 -1.106 3.824 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.350 -2.860 1.431 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.162 -1.337 1.731 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.498 -3.222 2.636 1.00 1.00 H new ATOM 0 HG3 LYS A 7 17.983 -2.158 3.930 1.00 1.00 H new ATOM 0 HD2 LYS A 7 17.767 -4.603 4.517 1.00 1.00 H new ATOM 0 HD3 LYS A 7 16.250 -3.736 4.647 1.00 1.00 H new ATOM 0 HE2 LYS A 7 15.509 -4.583 2.450 1.00 1.00 H new ATOM 0 HE3 LYS A 7 17.076 -5.311 2.154 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 15.014 -6.623 3.228 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 16.634 -7.043 3.514 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 15.787 -6.103 4.647 1.00 1.00 H new ATOM 94 N ASP A 8 13.803 -1.412 1.182 1.00 1.00 N ATOM 95 CA ASP A 8 12.942 -0.681 0.214 1.00 1.00 C ATOM 96 C ASP A 8 12.000 0.054 1.176 1.00 1.00 C ATOM 97 O ASP A 8 11.705 1.217 0.993 1.00 1.00 O ATOM 98 CB ASP A 8 12.167 -1.683 -0.631 1.00 1.00 C ATOM 99 CG ASP A 8 11.449 -0.925 -1.763 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.152 -0.518 -2.672 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.243 -0.787 -1.653 1.00 1.00 O ATOM 0 H ASP A 8 13.723 -2.428 1.148 1.00 1.00 H new ATOM 0 HA ASP A 8 13.469 -0.032 -0.486 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.844 -2.430 -1.046 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.443 -2.216 -0.015 1.00 1.00 H new ATOM 106 N CYS A 9 11.581 -0.677 2.170 1.00 1.00 N ATOM 107 CA CYS A 9 10.668 -0.179 3.242 1.00 1.00 C ATOM 108 C CYS A 9 11.421 0.796 4.171 1.00 1.00 C ATOM 109 O CYS A 9 10.791 1.611 4.825 1.00 1.00 O ATOM 110 CB CYS A 9 10.152 -1.405 4.002 1.00 1.00 C ATOM 111 SG CYS A 9 8.794 -1.194 5.179 1.00 1.00 S ATOM 0 H CYS A 9 11.849 -1.654 2.289 1.00 1.00 H new ATOM 0 HA CYS A 9 9.828 0.374 2.823 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.837 -2.142 3.264 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.994 -1.836 4.544 1.00 1.00 H new ATOM 116 N TYR A 10 12.738 0.707 4.217 1.00 1.00 N ATOM 117 CA TYR A 10 13.528 1.646 5.085 1.00 1.00 C ATOM 118 C TYR A 10 13.516 3.091 4.553 1.00 1.00 C ATOM 119 O TYR A 10 13.611 4.024 5.323 1.00 1.00 O ATOM 120 CB TYR A 10 14.981 1.207 5.161 1.00 1.00 C ATOM 121 CG TYR A 10 15.307 0.158 6.253 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.479 -0.088 7.341 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.490 -0.541 6.157 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.828 -1.022 8.285 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.834 -1.480 7.105 1.00 1.00 C ATOM 126 CZ TYR A 10 16.004 -1.728 8.180 1.00 1.00 C ATOM 127 OH TYR A 10 16.348 -2.664 9.131 1.00 1.00 O ATOM 0 H TYR A 10 13.293 0.029 3.694 1.00 1.00 H new ATOM 0 HA TYR A 10 13.053 1.618 6.066 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.270 0.799 4.192 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.600 2.088 5.333 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.554 0.459 7.445 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.156 -0.351 5.328 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.170 -1.205 9.122 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.760 -2.026 7.006 1.00 1.00 H new ATOM 0 HH TYR A 10 17.210 -3.067 8.897 1.00 1.00 H new ATOM 137 N ALA A 11 13.405 3.240 3.258 1.00 1.00 N ATOM 138 CA ALA A 11 13.384 4.608 2.650 1.00 1.00 C ATOM 139 C ALA A 11 12.115 5.411 3.047 1.00 1.00 C ATOM 140 O ALA A 11 12.243 6.561 3.423 1.00 1.00 O ATOM 141 CB ALA A 11 13.470 4.462 1.116 1.00 1.00 C ATOM 0 H ALA A 11 13.328 2.472 2.592 1.00 1.00 H new ATOM 0 HA ALA A 11 14.238 5.169 3.030 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.456 5.450 0.655 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.395 3.951 0.850 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.619 3.882 0.757 1.00 1.00 H new ATOM 147 N PRO A 12 10.937 4.820 2.974 1.00 1.00 N ATOM 148 CA PRO A 12 9.674 5.477 3.391 1.00 1.00 C ATOM 149 C PRO A 12 9.765 5.495 4.910 1.00 1.00 C ATOM 150 O PRO A 12 9.537 6.524 5.498 1.00 1.00 O ATOM 151 CB PRO A 12 8.563 4.595 2.825 1.00 1.00 C ATOM 152 CG PRO A 12 9.188 3.200 2.921 1.00 1.00 C ATOM 153 CD PRO A 12 10.662 3.442 2.503 1.00 1.00 C ATOM 0 HA PRO A 12 9.489 6.493 3.042 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.644 4.672 3.406 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.313 4.861 1.798 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.117 2.796 3.931 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.693 2.490 2.258 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.334 2.719 2.966 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.792 3.354 1.424 1.00 1.00 H new ATOM 161 N CYS A 13 10.086 4.360 5.491 1.00 1.00 N ATOM 162 CA CYS A 13 10.219 4.274 7.005 1.00 1.00 C ATOM 163 C CYS A 13 10.861 5.554 7.569 1.00 1.00 C ATOM 164 O CYS A 13 10.367 6.227 8.458 1.00 1.00 O ATOM 165 CB CYS A 13 11.095 3.088 7.335 1.00 1.00 C ATOM 166 SG CYS A 13 11.986 2.949 8.904 1.00 1.00 S ATOM 0 H CYS A 13 10.263 3.487 4.994 1.00 1.00 H new ATOM 0 HA CYS A 13 9.230 4.162 7.450 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.465 2.202 7.254 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.842 3.022 6.544 1.00 1.00 H new ATOM 171 N ARG A 14 11.989 5.787 6.956 1.00 1.00 N ATOM 172 CA ARG A 14 12.854 6.962 7.267 1.00 1.00 C ATOM 173 C ARG A 14 12.080 8.243 6.962 1.00 1.00 C ATOM 174 O ARG A 14 11.857 9.042 7.852 1.00 1.00 O ATOM 175 CB ARG A 14 14.108 6.858 6.422 1.00 1.00 C ATOM 176 CG ARG A 14 15.055 7.977 6.667 1.00 1.00 C ATOM 177 CD ARG A 14 16.334 7.790 5.835 1.00 1.00 C ATOM 178 NE ARG A 14 17.240 8.944 6.125 1.00 1.00 N ATOM 179 CZ ARG A 14 18.419 8.734 6.645 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.518 8.576 7.936 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.457 8.688 5.855 1.00 1.00 N ATOM 0 H ARG A 14 12.361 5.185 6.222 1.00 1.00 H new ATOM 0 HA ARG A 14 13.137 6.981 8.320 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.607 5.912 6.633 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.832 6.845 5.368 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.582 8.925 6.410 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.307 8.023 7.727 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.821 6.849 6.089 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.096 7.749 4.772 1.00 1.00 H new ATOM 0 HE ARG A 14 16.937 9.895 5.916 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.683 8.617 8.520 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.430 8.411 8.361 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.339 8.815 4.850 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.386 8.525 6.243 1.00 1.00 H new ATOM 195 N LYS A 15 11.702 8.384 5.713 1.00 1.00 N ATOM 196 CA LYS A 15 10.931 9.579 5.242 1.00 1.00 C ATOM 197 C LYS A 15 9.851 9.997 6.257 1.00 1.00 C ATOM 198 O LYS A 15 9.685 11.166 6.550 1.00 1.00 O ATOM 199 CB LYS A 15 10.279 9.235 3.878 1.00 1.00 C ATOM 200 CG LYS A 15 9.504 10.445 3.277 1.00 1.00 C ATOM 201 CD LYS A 15 10.414 11.683 3.044 1.00 1.00 C ATOM 202 CE LYS A 15 11.547 11.357 2.051 1.00 1.00 C ATOM 203 NZ LYS A 15 12.373 12.573 1.807 1.00 1.00 N ATOM 0 H LYS A 15 11.902 7.702 4.982 1.00 1.00 H new ATOM 0 HA LYS A 15 11.615 10.421 5.136 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.051 8.916 3.178 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.596 8.395 4.005 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.052 10.148 2.331 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.689 10.719 3.947 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.817 12.511 2.661 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.840 12.009 3.993 1.00 1.00 H new ATOM 0 HE2 LYS A 15 12.171 10.556 2.448 1.00 1.00 H new ATOM 0 HE3 LYS A 15 11.127 10.998 1.112 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 13.135 12.346 1.137 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 11.775 13.325 1.410 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 12.787 12.898 2.704 1.00 1.00 H new ATOM 217 N GLN A 16 9.157 9.007 6.754 1.00 1.00 N ATOM 218 CA GLN A 16 8.068 9.220 7.747 1.00 1.00 C ATOM 219 C GLN A 16 8.653 9.644 9.093 1.00 1.00 C ATOM 220 O GLN A 16 8.426 10.752 9.542 1.00 1.00 O ATOM 221 CB GLN A 16 7.273 7.909 7.923 1.00 1.00 C ATOM 222 CG GLN A 16 6.663 7.473 6.586 1.00 1.00 C ATOM 223 CD GLN A 16 6.027 6.092 6.760 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.948 5.950 7.299 1.00 1.00 O ATOM 225 NE2 GLN A 16 6.672 5.044 6.322 1.00 1.00 N ATOM 0 H GLN A 16 9.307 8.030 6.503 1.00 1.00 H new ATOM 0 HA GLN A 16 7.408 10.008 7.385 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.929 7.126 8.304 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.484 8.051 8.662 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.914 8.195 6.260 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.431 7.440 5.814 1.00 1.00 H new ATOM 0 HE21 GLN A 16 7.579 5.156 5.868 1.00 1.00 H new ATOM 0 HE22 GLN A 16 6.269 4.114 6.434 1.00 1.00 H new ATOM 234 N THR A 17 9.389 8.738 9.692 1.00 1.00 N ATOM 235 CA THR A 17 10.012 9.008 11.008 1.00 1.00 C ATOM 236 C THR A 17 11.416 8.409 11.184 1.00 1.00 C ATOM 237 O THR A 17 12.303 9.076 11.679 1.00 1.00 O ATOM 238 CB THR A 17 9.031 8.475 12.090 1.00 1.00 C ATOM 239 OG1 THR A 17 9.665 8.739 13.336 1.00 1.00 O ATOM 240 CG2 THR A 17 8.861 6.938 12.031 1.00 1.00 C ATOM 0 H THR A 17 9.582 7.812 9.311 1.00 1.00 H new ATOM 0 HA THR A 17 10.174 10.082 11.100 1.00 1.00 H new ATOM 0 HB THR A 17 8.057 8.943 11.947 1.00 1.00 H new ATOM 0 HG1 THR A 17 9.093 8.426 14.067 1.00 1.00 H new ATOM 0 HG21 THR A 17 8.166 6.619 12.808 1.00 1.00 H new ATOM 0 HG22 THR A 17 8.470 6.652 11.054 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.827 6.459 12.189 1.00 1.00 H new ATOM 248 N GLY A 18 11.568 7.172 10.776 1.00 1.00 N ATOM 249 CA GLY A 18 12.884 6.480 10.909 1.00 1.00 C ATOM 250 C GLY A 18 12.652 5.354 11.908 1.00 1.00 C ATOM 251 O GLY A 18 13.116 5.393 13.031 1.00 1.00 O ATOM 0 H GLY A 18 10.829 6.610 10.353 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.221 6.090 9.949 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.654 7.166 11.262 1.00 1.00 H new ATOM 255 N CYS A 19 11.923 4.373 11.442 1.00 1.00 N ATOM 256 CA CYS A 19 11.587 3.182 12.277 1.00 1.00 C ATOM 257 C CYS A 19 12.870 2.348 12.503 1.00 1.00 C ATOM 258 O CYS A 19 13.696 2.277 11.613 1.00 1.00 O ATOM 259 CB CYS A 19 10.525 2.369 11.520 1.00 1.00 C ATOM 260 SG CYS A 19 11.081 1.525 10.015 1.00 1.00 S ATOM 0 H CYS A 19 11.539 4.348 10.498 1.00 1.00 H new ATOM 0 HA CYS A 19 11.196 3.473 13.252 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.117 1.622 12.201 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.707 3.038 11.254 1.00 1.00 H new ATOM 265 N PRO A 20 13.018 1.741 13.666 1.00 1.00 N ATOM 266 CA PRO A 20 14.223 0.929 14.014 1.00 1.00 C ATOM 267 C PRO A 20 14.467 -0.150 12.965 1.00 1.00 C ATOM 268 O PRO A 20 15.454 -0.125 12.254 1.00 1.00 O ATOM 269 CB PRO A 20 13.911 0.392 15.428 1.00 1.00 C ATOM 270 CG PRO A 20 12.360 0.425 15.491 1.00 1.00 C ATOM 271 CD PRO A 20 12.031 1.747 14.785 1.00 1.00 C ATOM 0 HA PRO A 20 15.156 1.492 14.020 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.298 -0.617 15.569 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.358 1.015 16.202 1.00 1.00 H new ATOM 0 HG2 PRO A 20 11.914 -0.430 14.982 1.00 1.00 H new ATOM 0 HG3 PRO A 20 11.994 0.411 16.518 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.003 1.775 14.425 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.162 2.607 15.442 1.00 1.00 H new ATOM 279 N ASN A 21 13.540 -1.071 12.912 1.00 1.00 N ATOM 280 CA ASN A 21 13.591 -2.204 11.965 1.00 1.00 C ATOM 281 C ASN A 21 12.263 -2.187 11.211 1.00 1.00 C ATOM 282 O ASN A 21 11.241 -1.881 11.791 1.00 1.00 O ATOM 283 CB ASN A 21 13.751 -3.525 12.738 1.00 1.00 C ATOM 284 CG ASN A 21 15.086 -3.526 13.495 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.313 -2.736 14.390 1.00 1.00 O ATOM 286 ND2 ASN A 21 15.998 -4.401 13.166 1.00 1.00 N ATOM 0 H ASN A 21 12.719 -1.075 13.517 1.00 1.00 H new ATOM 0 HA ASN A 21 14.435 -2.119 11.280 1.00 1.00 H new ATOM 0 HB2 ASN A 21 12.925 -3.649 13.438 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.713 -4.368 12.048 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.891 -4.417 13.659 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.817 -5.069 12.416 1.00 1.00 H new ATOM 293 N ALA A 22 12.308 -2.511 9.948 1.00 1.00 N ATOM 294 CA ALA A 22 11.066 -2.527 9.117 1.00 1.00 C ATOM 295 C ALA A 22 10.879 -3.913 8.499 1.00 1.00 C ATOM 296 O ALA A 22 11.789 -4.720 8.487 1.00 1.00 O ATOM 297 CB ALA A 22 11.204 -1.483 8.002 1.00 1.00 C ATOM 0 H ALA A 22 13.160 -2.768 9.449 1.00 1.00 H new ATOM 0 HA ALA A 22 10.202 -2.294 9.739 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.303 -1.485 7.388 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.340 -0.496 8.443 1.00 1.00 H new ATOM 0 HB3 ALA A 22 12.067 -1.725 7.381 1.00 1.00 H new ATOM 303 N LYS A 23 9.690 -4.135 8.011 1.00 1.00 N ATOM 304 CA LYS A 23 9.339 -5.437 7.366 1.00 1.00 C ATOM 305 C LYS A 23 8.732 -5.067 6.008 1.00 1.00 C ATOM 306 O LYS A 23 8.194 -3.985 5.871 1.00 1.00 O ATOM 307 CB LYS A 23 8.336 -6.171 8.286 1.00 1.00 C ATOM 308 CG LYS A 23 7.833 -7.502 7.656 1.00 1.00 C ATOM 309 CD LYS A 23 8.992 -8.485 7.332 1.00 1.00 C ATOM 310 CE LYS A 23 9.761 -8.877 8.611 1.00 1.00 C ATOM 311 NZ LYS A 23 10.833 -9.854 8.272 1.00 1.00 N ATOM 0 H LYS A 23 8.929 -3.456 8.032 1.00 1.00 H new ATOM 0 HA LYS A 23 10.187 -6.105 7.219 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.810 -6.380 9.245 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.485 -5.520 8.486 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.135 -7.983 8.341 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.282 -7.282 6.742 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.592 -9.380 6.856 1.00 1.00 H new ATOM 0 HD3 LYS A 23 9.676 -8.024 6.620 1.00 1.00 H new ATOM 0 HE2 LYS A 23 10.196 -7.990 9.072 1.00 1.00 H new ATOM 0 HE3 LYS A 23 9.077 -9.311 9.340 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.349 -10.116 9.136 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.407 -10.705 7.851 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 11.492 -9.424 7.592 1.00 1.00 H new ATOM 325 N CYS A 24 8.827 -5.944 5.043 1.00 1.00 N ATOM 326 CA CYS A 24 8.250 -5.634 3.695 1.00 1.00 C ATOM 327 C CYS A 24 7.419 -6.743 3.037 1.00 1.00 C ATOM 328 O CYS A 24 7.667 -7.914 3.243 1.00 1.00 O ATOM 329 CB CYS A 24 9.392 -5.272 2.747 1.00 1.00 C ATOM 330 SG CYS A 24 8.922 -5.276 1.004 1.00 1.00 S ATOM 0 H CYS A 24 9.275 -6.856 5.126 1.00 1.00 H new ATOM 0 HA CYS A 24 7.552 -4.816 3.872 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.770 -4.284 3.009 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.211 -5.976 2.894 1.00 1.00 H new ATOM 335 N ILE A 25 6.455 -6.297 2.261 1.00 1.00 N ATOM 336 CA ILE A 25 5.531 -7.186 1.511 1.00 1.00 C ATOM 337 C ILE A 25 5.522 -6.664 0.051 1.00 1.00 C ATOM 338 O ILE A 25 5.636 -5.472 -0.174 1.00 1.00 O ATOM 339 CB ILE A 25 4.088 -7.105 2.108 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.081 -7.248 3.665 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.204 -8.197 1.463 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.574 -8.629 4.150 1.00 1.00 C ATOM 0 H ILE A 25 6.271 -5.304 2.117 1.00 1.00 H new ATOM 0 HA ILE A 25 5.854 -8.225 1.569 1.00 1.00 H new ATOM 0 HB ILE A 25 3.686 -6.118 1.879 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.712 -6.471 4.098 1.00 1.00 H new ATOM 0 HG13 ILE A 25 3.069 -7.080 4.035 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.198 -8.142 1.878 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.161 -8.041 0.385 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.629 -9.179 1.671 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.545 -8.664 5.239 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.929 -9.409 3.745 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.597 -8.791 3.809 1.00 1.00 H new ATOM 354 N ASN A 26 5.355 -7.559 -0.878 1.00 1.00 N ATOM 355 CA ASN A 26 5.334 -7.131 -2.316 1.00 1.00 C ATOM 356 C ASN A 26 3.991 -6.494 -2.695 1.00 1.00 C ATOM 357 O ASN A 26 3.667 -6.325 -3.854 1.00 1.00 O ATOM 358 CB ASN A 26 5.620 -8.375 -3.186 1.00 1.00 C ATOM 359 CG ASN A 26 7.033 -8.933 -2.914 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.841 -8.328 -2.082 1.00 1.00 O flip ATOM 361 ND2 ASN A 26 7.417 -9.942 -3.470 1.00 1.00 N flip ATOM 0 H ASN A 26 5.233 -8.558 -0.715 1.00 1.00 H new ATOM 0 HA ASN A 26 6.096 -6.370 -2.483 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.876 -9.145 -2.980 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.526 -8.114 -4.240 1.00 1.00 H new ATOM 0 HD21 ASN A 26 6.803 -10.430 -4.123 1.00 1.00 H new ATOM 0 HD22 ASN A 26 8.353 -10.302 -3.284 1.00 1.00 H new ATOM 368 N LYS A 27 3.273 -6.161 -1.657 1.00 1.00 N ATOM 369 CA LYS A 27 1.944 -5.527 -1.710 1.00 1.00 C ATOM 370 C LYS A 27 2.080 -4.156 -1.035 1.00 1.00 C ATOM 371 O LYS A 27 1.539 -3.174 -1.506 1.00 1.00 O ATOM 372 CB LYS A 27 0.931 -6.350 -0.926 1.00 1.00 C ATOM 373 CG LYS A 27 0.853 -7.853 -1.316 1.00 1.00 C ATOM 374 CD LYS A 27 0.115 -8.162 -2.651 1.00 1.00 C ATOM 375 CE LYS A 27 0.966 -7.871 -3.901 1.00 1.00 C ATOM 376 NZ LYS A 27 0.732 -6.492 -4.419 1.00 1.00 N ATOM 0 H LYS A 27 3.594 -6.322 -0.702 1.00 1.00 H new ATOM 0 HA LYS A 27 1.605 -5.447 -2.743 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.172 -6.279 0.135 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.055 -5.905 -1.059 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.867 -8.246 -1.383 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.354 -8.394 -0.512 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -0.182 -9.211 -2.659 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -0.800 -7.571 -2.697 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.022 -7.995 -3.659 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.730 -8.597 -4.679 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.279 -6.544 -5.354 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.112 -5.975 -3.763 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.641 -5.993 -4.502 1.00 1.00 H new ATOM 390 N SER A 28 2.808 -4.151 0.043 1.00 1.00 N ATOM 391 CA SER A 28 3.029 -2.895 0.820 1.00 1.00 C ATOM 392 C SER A 28 4.212 -3.047 1.779 1.00 1.00 C ATOM 393 O SER A 28 4.742 -4.125 1.961 1.00 1.00 O ATOM 394 CB SER A 28 1.734 -2.571 1.600 1.00 1.00 C ATOM 395 OG SER A 28 1.957 -1.287 2.168 1.00 1.00 O ATOM 0 H SER A 28 3.268 -4.976 0.428 1.00 1.00 H new ATOM 0 HA SER A 28 3.266 -2.079 0.138 1.00 1.00 H new ATOM 0 HB2 SER A 28 0.867 -2.565 0.940 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.542 -3.316 2.372 1.00 1.00 H new ATOM 0 HG SER A 28 1.168 -1.014 2.681 1.00 1.00 H new ATOM 401 N CYS A 29 4.586 -1.945 2.370 1.00 1.00 N ATOM 402 CA CYS A 29 5.710 -1.925 3.337 1.00 1.00 C ATOM 403 C CYS A 29 5.131 -1.855 4.743 1.00 1.00 C ATOM 404 O CYS A 29 4.038 -1.364 4.953 1.00 1.00 O ATOM 405 CB CYS A 29 6.602 -0.718 3.040 1.00 1.00 C ATOM 406 SG CYS A 29 7.512 0.117 4.355 1.00 1.00 S ATOM 0 H CYS A 29 4.146 -1.038 2.216 1.00 1.00 H new ATOM 0 HA CYS A 29 6.319 -2.825 3.252 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.335 -1.038 2.299 1.00 1.00 H new ATOM 0 HB3 CYS A 29 5.973 0.033 2.562 1.00 1.00 H new ATOM 411 N LYS A 30 5.909 -2.362 5.660 1.00 1.00 N ATOM 412 CA LYS A 30 5.516 -2.395 7.102 1.00 1.00 C ATOM 413 C LYS A 30 6.564 -1.654 7.944 1.00 1.00 C ATOM 414 O LYS A 30 7.754 -1.884 7.824 1.00 1.00 O ATOM 415 CB LYS A 30 5.391 -3.885 7.490 1.00 1.00 C ATOM 416 CG LYS A 30 5.016 -4.159 8.976 1.00 1.00 C ATOM 417 CD LYS A 30 3.524 -3.847 9.299 1.00 1.00 C ATOM 418 CE LYS A 30 3.305 -2.383 9.710 1.00 1.00 C ATOM 419 NZ LYS A 30 1.869 -2.158 10.030 1.00 1.00 N ATOM 0 H LYS A 30 6.825 -2.766 5.466 1.00 1.00 H new ATOM 0 HA LYS A 30 4.567 -1.890 7.283 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.638 -4.347 6.852 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.338 -4.380 7.275 1.00 1.00 H new ATOM 0 HG2 LYS A 30 5.221 -5.204 9.209 1.00 1.00 H new ATOM 0 HG3 LYS A 30 5.655 -3.557 9.622 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.912 -4.071 8.425 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.185 -4.501 10.102 1.00 1.00 H new ATOM 0 HE2 LYS A 30 3.922 -2.143 10.576 1.00 1.00 H new ATOM 0 HE3 LYS A 30 3.616 -1.719 8.903 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 1.726 -1.166 10.307 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.289 -2.370 9.193 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 1.586 -2.781 10.814 1.00 1.00 H new ATOM 433 N CYS A 31 6.050 -0.790 8.779 1.00 1.00 N ATOM 434 CA CYS A 31 6.876 0.035 9.700 1.00 1.00 C ATOM 435 C CYS A 31 6.714 -0.387 11.157 1.00 1.00 C ATOM 436 O CYS A 31 5.829 -1.139 11.511 1.00 1.00 O ATOM 437 CB CYS A 31 6.428 1.496 9.640 1.00 1.00 C ATOM 438 SG CYS A 31 6.890 2.664 8.342 1.00 1.00 S ATOM 0 H CYS A 31 5.048 -0.618 8.860 1.00 1.00 H new ATOM 0 HA CYS A 31 7.909 -0.099 9.379 1.00 1.00 H new ATOM 0 HB2 CYS A 31 5.338 1.477 9.653 1.00 1.00 H new ATOM 0 HB3 CYS A 31 6.750 1.947 10.579 1.00 1.00 H new ATOM 443 N TYR A 32 7.617 0.112 11.948 1.00 1.00 N ATOM 444 CA TYR A 32 7.682 -0.111 13.381 1.00 1.00 C ATOM 445 C TYR A 32 7.314 1.279 13.783 1.00 1.00 C ATOM 446 O TYR A 32 6.157 1.588 13.991 1.00 1.00 O ATOM 447 CB TYR A 32 9.107 -0.557 13.588 1.00 1.00 C ATOM 448 CG TYR A 32 9.154 -2.029 14.016 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.696 -3.002 13.145 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.645 -2.411 15.247 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.727 -4.331 13.499 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.675 -3.743 15.600 1.00 1.00 C ATOM 453 CZ TYR A 32 9.216 -4.712 14.727 1.00 1.00 C ATOM 454 OH TYR A 32 9.250 -6.045 15.087 1.00 1.00 O ATOM 0 H TYR A 32 8.366 0.714 11.607 1.00 1.00 H new ATOM 0 HA TYR A 32 7.077 -0.841 13.918 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.674 -0.422 12.667 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.582 0.064 14.348 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.310 -2.715 12.178 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.007 -1.663 15.937 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.365 -5.079 12.809 1.00 1.00 H new ATOM 0 HE2 TYR A 32 10.060 -4.032 16.567 1.00 1.00 H new ATOM 0 HH TYR A 32 9.627 -6.131 15.987 1.00 1.00 H new ATOM 464 N GLY A 33 8.329 2.073 13.882 1.00 1.00 N ATOM 465 CA GLY A 33 8.248 3.462 14.225 1.00 1.00 C ATOM 466 C GLY A 33 7.012 4.188 13.665 1.00 1.00 C ATOM 467 O GLY A 33 6.287 4.867 14.366 1.00 1.00 O ATOM 0 H GLY A 33 9.286 1.759 13.719 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.247 3.555 15.311 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.144 3.965 13.863 1.00 1.00 H new ATOM 471 N CYS A 34 6.850 3.982 12.378 1.00 1.00 N ATOM 472 CA CYS A 34 5.742 4.557 11.571 1.00 1.00 C ATOM 473 C CYS A 34 4.627 3.526 11.329 1.00 1.00 C ATOM 474 O CYS A 34 4.644 2.429 11.850 1.00 1.00 O ATOM 475 CB CYS A 34 6.341 5.054 10.218 1.00 1.00 C ATOM 476 SG CYS A 34 7.710 4.122 9.476 1.00 1.00 S ATOM 0 H CYS A 34 7.485 3.402 11.830 1.00 1.00 H new ATOM 0 HA CYS A 34 5.288 5.387 12.112 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.530 5.087 9.490 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.680 6.080 10.364 1.00 1.00 H new