USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 160:sc= -0.0594 (180deg=-0.574) USER MOD Single : A 10 SER OG : rot 180:sc= -0.07 USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.289) USER MOD Single : A 14 LYS NZ :NH3+ 164:sc= -0.0465 (180deg=-0.383) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 22 TYR OH : rot 166:sc= 0 USER MOD Single : A 25 MET CE :methyl 157:sc= -0.0903 (180deg=-0.679) USER MOD Single : A 30 HIS : no HD1:sc= -2.67! K(o=-2.7!,f=-2) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.810 2.299 4.458 1.00 0.00 N ATOM 13 CA CYS A 2 -7.751 2.079 3.479 1.00 0.00 C ATOM 14 C CYS A 2 -6.507 1.513 4.149 1.00 0.00 C ATOM 15 O CYS A 2 -6.393 1.515 5.376 1.00 0.00 O ATOM 16 CB CYS A 2 -7.394 3.396 2.789 1.00 0.00 C ATOM 17 SG CYS A 2 -6.674 4.540 3.995 1.00 0.00 S ATOM 0 HA CYS A 2 -8.114 1.363 2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.688 3.214 1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.285 3.837 2.342 1.00 0.00 H new ATOM 22 N ALA A 3 -5.570 1.030 3.338 1.00 0.00 N ATOM 23 CA ALA A 3 -4.336 0.469 3.870 1.00 0.00 C ATOM 24 C ALA A 3 -3.236 1.528 3.913 1.00 0.00 C ATOM 25 O ALA A 3 -2.756 1.981 2.874 1.00 0.00 O ATOM 26 CB ALA A 3 -3.883 -0.707 3.001 1.00 0.00 C ATOM 0 H ALA A 3 -5.642 1.016 2.321 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.525 0.121 4.885 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.959 -1.123 3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.656 -1.476 2.998 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.711 -0.361 1.982 1.00 0.00 H new ATOM 32 N LYS A 4 -2.841 1.911 5.123 1.00 0.00 N ATOM 33 CA LYS A 4 -1.792 2.913 5.309 1.00 0.00 C ATOM 34 C LYS A 4 -0.424 2.317 4.990 1.00 0.00 C ATOM 35 O LYS A 4 -0.317 1.162 4.589 1.00 0.00 O ATOM 36 CB LYS A 4 -1.800 3.417 6.753 1.00 0.00 C ATOM 37 CG LYS A 4 -3.079 4.209 7.015 1.00 0.00 C ATOM 38 CD LYS A 4 -3.083 4.708 8.461 1.00 0.00 C ATOM 39 CE LYS A 4 -4.339 5.543 8.707 1.00 0.00 C ATOM 40 NZ LYS A 4 -5.546 4.691 8.510 1.00 0.00 N ATOM 0 H LYS A 4 -3.230 1.544 5.991 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.986 3.745 4.632 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.734 2.575 7.442 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.928 4.046 6.934 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.144 5.053 6.328 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.952 3.582 6.833 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.054 3.863 9.149 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.192 5.306 8.653 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.327 5.948 9.719 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.364 6.392 8.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.360 5.127 8.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.748 4.604 7.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.374 3.747 8.911 1.00 0.00 H new ATOM 54 N GLU A 5 0.625 3.113 5.161 1.00 0.00 N ATOM 55 CA GLU A 5 1.974 2.644 4.881 1.00 0.00 C ATOM 56 C GLU A 5 2.307 1.407 5.713 1.00 0.00 C ATOM 57 O GLU A 5 2.150 1.404 6.935 1.00 0.00 O ATOM 58 CB GLU A 5 2.980 3.757 5.180 1.00 0.00 C ATOM 59 CG GLU A 5 4.386 3.294 4.797 1.00 0.00 C ATOM 60 CD GLU A 5 5.381 4.429 5.007 1.00 0.00 C ATOM 61 OE1 GLU A 5 4.960 5.482 5.456 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.549 4.231 4.709 1.00 0.00 O ATOM 0 H GLU A 5 0.568 4.077 5.489 1.00 0.00 H new ATOM 0 HA GLU A 5 2.032 2.373 3.827 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.718 4.657 4.623 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.947 4.016 6.238 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.671 2.432 5.400 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.402 2.973 3.755 1.00 0.00 H new ATOM 69 N GLY A 6 2.779 0.362 5.036 1.00 0.00 N ATOM 70 CA GLY A 6 3.141 -0.883 5.704 1.00 0.00 C ATOM 71 C GLY A 6 1.941 -1.818 5.831 1.00 0.00 C ATOM 72 O GLY A 6 2.073 -2.945 6.313 1.00 0.00 O ATOM 0 H GLY A 6 2.919 0.354 4.026 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.934 -1.380 5.145 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.539 -0.663 6.695 1.00 0.00 H new ATOM 76 N GLU A 7 0.769 -1.347 5.408 1.00 0.00 N ATOM 77 CA GLU A 7 -0.440 -2.165 5.494 1.00 0.00 C ATOM 78 C GLU A 7 -0.556 -3.075 4.279 1.00 0.00 C ATOM 79 O GLU A 7 -0.037 -2.764 3.209 1.00 0.00 O ATOM 80 CB GLU A 7 -1.677 -1.277 5.596 1.00 0.00 C ATOM 81 CG GLU A 7 -1.551 -0.374 6.825 1.00 0.00 C ATOM 82 CD GLU A 7 -1.552 -1.215 8.097 1.00 0.00 C ATOM 83 OE1 GLU A 7 -2.020 -2.340 8.039 1.00 0.00 O ATOM 84 OE2 GLU A 7 -1.089 -0.721 9.111 1.00 0.00 O ATOM 0 H GLU A 7 0.631 -0.419 5.009 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.372 -2.782 6.390 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.780 -0.672 4.695 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.574 -1.891 5.672 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.631 0.208 6.765 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.377 0.337 6.849 1.00 0.00 H new ATOM 91 N VAL A 8 -1.229 -4.209 4.452 1.00 0.00 N ATOM 92 CA VAL A 8 -1.384 -5.157 3.360 1.00 0.00 C ATOM 93 C VAL A 8 -2.313 -4.605 2.284 1.00 0.00 C ATOM 94 O VAL A 8 -3.442 -4.194 2.569 1.00 0.00 O ATOM 95 CB VAL A 8 -1.935 -6.482 3.886 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.107 -7.460 2.721 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.957 -7.069 4.905 1.00 0.00 C ATOM 0 H VAL A 8 -1.670 -4.489 5.328 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.402 -5.324 2.917 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.900 -6.313 4.363 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.500 -8.406 3.095 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.802 -7.041 1.993 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.142 -7.631 2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.348 -8.014 5.282 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.008 -7.240 4.427 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.833 -6.372 5.734 1.00 0.00 H new ATOM 107 N CYS A 9 -1.837 -4.611 1.038 1.00 0.00 N ATOM 108 CA CYS A 9 -2.648 -4.110 -0.068 1.00 0.00 C ATOM 109 C CYS A 9 -3.024 -5.246 -1.011 1.00 0.00 C ATOM 110 O CYS A 9 -2.813 -6.416 -0.696 1.00 0.00 O ATOM 111 CB CYS A 9 -1.884 -3.029 -0.834 1.00 0.00 C ATOM 112 SG CYS A 9 -0.203 -3.597 -1.176 1.00 0.00 S ATOM 0 H CYS A 9 -0.912 -4.951 0.774 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.561 -3.678 0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.398 -2.800 -1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.856 -2.108 -0.251 1.00 0.00 H new ATOM 117 N SER A 10 -3.599 -4.889 -2.156 1.00 0.00 N ATOM 118 CA SER A 10 -4.012 -5.881 -3.151 1.00 0.00 C ATOM 119 C SER A 10 -5.138 -6.760 -2.614 1.00 0.00 C ATOM 120 O SER A 10 -6.246 -6.283 -2.366 1.00 0.00 O ATOM 121 CB SER A 10 -2.822 -6.755 -3.563 1.00 0.00 C ATOM 122 OG SER A 10 -3.199 -7.580 -4.656 1.00 0.00 O ATOM 0 H SER A 10 -3.790 -3.923 -2.420 1.00 0.00 H new ATOM 0 HA SER A 10 -4.379 -5.344 -4.025 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.975 -6.128 -3.842 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.500 -7.370 -2.723 1.00 0.00 H new ATOM 0 HG SER A 10 -2.439 -8.138 -4.922 1.00 0.00 H new ATOM 128 N TRP A 11 -4.853 -8.046 -2.447 1.00 0.00 N ATOM 129 CA TRP A 11 -5.856 -8.981 -1.957 1.00 0.00 C ATOM 130 C TRP A 11 -6.438 -8.474 -0.642 1.00 0.00 C ATOM 131 O TRP A 11 -7.599 -8.733 -0.325 1.00 0.00 O ATOM 132 CB TRP A 11 -5.227 -10.355 -1.742 1.00 0.00 C ATOM 133 CG TRP A 11 -4.369 -10.325 -0.520 1.00 0.00 C ATOM 134 CD1 TRP A 11 -3.067 -9.952 -0.481 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.729 -10.693 0.842 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.611 -10.060 0.822 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.602 -10.514 1.674 1.00 0.00 C ATOM 138 CE3 TRP A 11 -5.920 -11.154 1.425 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -3.653 -10.789 3.043 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -5.978 -11.433 2.800 1.00 0.00 C ATOM 141 CH2 TRP A 11 -4.846 -11.250 3.607 1.00 0.00 C ATOM 0 H TRP A 11 -3.942 -8.462 -2.642 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.653 -9.063 -2.696 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -6.006 -11.110 -1.634 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.631 -10.634 -2.611 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.481 -9.624 -1.327 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.661 -9.833 1.117 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.798 -11.295 0.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.778 -10.647 3.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.898 -11.790 3.238 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.896 -11.465 4.664 1.00 0.00 H new ATOM 152 N GLY A 12 -5.627 -7.740 0.113 1.00 0.00 N ATOM 153 CA GLY A 12 -6.080 -7.188 1.384 1.00 0.00 C ATOM 154 C GLY A 12 -6.964 -5.969 1.145 1.00 0.00 C ATOM 155 O GLY A 12 -8.189 -6.085 1.078 1.00 0.00 O ATOM 0 H GLY A 12 -4.662 -7.515 -0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.634 -7.944 1.940 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.221 -6.909 1.994 1.00 0.00 H new ATOM 159 N LYS A 13 -6.339 -4.802 1.015 1.00 0.00 N ATOM 160 CA LYS A 13 -7.090 -3.570 0.776 1.00 0.00 C ATOM 161 C LYS A 13 -6.393 -2.702 -0.276 1.00 0.00 C ATOM 162 O LYS A 13 -5.430 -3.133 -0.923 1.00 0.00 O ATOM 163 CB LYS A 13 -7.231 -2.788 2.085 1.00 0.00 C ATOM 164 CG LYS A 13 -8.713 -2.685 2.480 1.00 0.00 C ATOM 165 CD LYS A 13 -9.289 -4.078 2.760 1.00 0.00 C ATOM 166 CE LYS A 13 -10.294 -3.992 3.915 1.00 0.00 C ATOM 167 NZ LYS A 13 -11.365 -3.015 3.569 1.00 0.00 N ATOM 0 H LYS A 13 -5.328 -4.682 1.070 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.079 -3.835 0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.669 -3.284 2.876 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.807 -1.791 1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.817 -2.057 3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.277 -2.205 1.680 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.777 -4.468 1.867 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.487 -4.771 3.013 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.729 -4.973 4.106 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.788 -3.684 4.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.169 -3.137 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.994 -2.047 3.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.681 -3.178 2.592 1.00 0.00 H new ATOM 181 N LYS A 14 -6.885 -1.473 -0.441 1.00 0.00 N ATOM 182 CA LYS A 14 -6.311 -0.541 -1.398 1.00 0.00 C ATOM 183 C LYS A 14 -5.563 0.553 -0.661 1.00 0.00 C ATOM 184 O LYS A 14 -6.109 1.228 0.212 1.00 0.00 O ATOM 185 CB LYS A 14 -7.417 0.069 -2.264 1.00 0.00 C ATOM 186 CG LYS A 14 -8.611 0.455 -1.385 1.00 0.00 C ATOM 187 CD LYS A 14 -9.692 1.111 -2.248 1.00 0.00 C ATOM 188 CE LYS A 14 -10.954 1.331 -1.408 1.00 0.00 C ATOM 189 NZ LYS A 14 -10.636 2.234 -0.266 1.00 0.00 N ATOM 0 H LYS A 14 -7.681 -1.105 0.079 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.615 -1.075 -2.044 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.039 0.948 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.730 -0.645 -3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.013 -0.430 -0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.291 1.141 -0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.332 2.063 -2.639 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.920 0.479 -3.107 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.742 1.767 -2.022 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.329 0.377 -1.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.519 2.602 0.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.113 1.704 0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.054 3.027 -0.602 1.00 0.00 H new ATOM 203 N CYS A 15 -4.301 0.711 -1.011 1.00 0.00 N ATOM 204 CA CYS A 15 -3.470 1.709 -0.372 1.00 0.00 C ATOM 205 C CYS A 15 -4.155 3.072 -0.434 1.00 0.00 C ATOM 206 O CYS A 15 -4.609 3.499 -1.492 1.00 0.00 O ATOM 207 CB CYS A 15 -2.126 1.762 -1.085 1.00 0.00 C ATOM 208 SG CYS A 15 -0.833 2.204 0.097 1.00 0.00 S ATOM 0 H CYS A 15 -3.832 0.163 -1.732 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.316 1.447 0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.904 0.796 -1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.160 2.493 -1.893 1.00 0.00 H new ATOM 213 N CYS A 16 -4.243 3.741 0.708 1.00 0.00 N ATOM 214 CA CYS A 16 -4.894 5.045 0.768 1.00 0.00 C ATOM 215 C CYS A 16 -4.411 5.944 -0.363 1.00 0.00 C ATOM 216 O CYS A 16 -5.216 6.473 -1.132 1.00 0.00 O ATOM 217 CB CYS A 16 -4.604 5.699 2.120 1.00 0.00 C ATOM 218 SG CYS A 16 -6.164 6.166 2.908 1.00 0.00 S ATOM 0 H CYS A 16 -3.876 3.407 1.599 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.969 4.905 0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.053 5.009 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.975 6.579 1.984 1.00 0.00 H new ATOM 223 N ASP A 17 -3.099 6.103 -0.462 1.00 0.00 N ATOM 224 CA ASP A 17 -2.510 6.935 -1.509 1.00 0.00 C ATOM 225 C ASP A 17 -1.671 6.085 -2.461 1.00 0.00 C ATOM 226 O ASP A 17 -0.471 5.935 -2.276 1.00 0.00 O ATOM 227 CB ASP A 17 -1.634 8.018 -0.877 1.00 0.00 C ATOM 228 CG ASP A 17 -2.509 9.084 -0.222 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.704 9.075 -0.466 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.969 9.893 0.512 1.00 0.00 O ATOM 0 H ASP A 17 -2.422 5.670 0.166 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.315 7.403 -2.076 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.972 7.573 -0.134 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.000 8.474 -1.638 1.00 0.00 H new ATOM 235 N LEU A 18 -2.317 5.541 -3.482 1.00 0.00 N ATOM 236 CA LEU A 18 -1.626 4.707 -4.462 1.00 0.00 C ATOM 237 C LEU A 18 -0.666 5.547 -5.298 1.00 0.00 C ATOM 238 O LEU A 18 0.226 5.016 -5.958 1.00 0.00 O ATOM 239 CB LEU A 18 -2.658 4.030 -5.372 1.00 0.00 C ATOM 240 CG LEU A 18 -3.420 2.957 -4.581 1.00 0.00 C ATOM 241 CD1 LEU A 18 -4.774 2.699 -5.239 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.633 1.638 -4.573 1.00 0.00 C ATOM 0 H LEU A 18 -3.315 5.660 -3.656 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.049 3.947 -3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.355 4.772 -5.762 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.160 3.578 -6.230 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.553 3.314 -3.560 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.313 1.937 -4.676 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.355 3.621 -5.250 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.622 2.354 -6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.186 0.888 -4.008 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.493 1.292 -5.597 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.660 1.798 -4.108 1.00 0.00 H new ATOM 254 N ASP A 19 -0.860 6.861 -5.271 1.00 0.00 N ATOM 255 CA ASP A 19 -0.006 7.760 -6.034 1.00 0.00 C ATOM 256 C ASP A 19 1.361 7.903 -5.374 1.00 0.00 C ATOM 257 O ASP A 19 2.389 7.895 -6.050 1.00 0.00 O ATOM 258 CB ASP A 19 -0.663 9.137 -6.134 1.00 0.00 C ATOM 259 CG ASP A 19 0.071 9.992 -7.161 1.00 0.00 C ATOM 260 OD1 ASP A 19 0.872 9.441 -7.897 1.00 0.00 O ATOM 261 OD2 ASP A 19 -0.179 11.186 -7.196 1.00 0.00 O ATOM 0 H ASP A 19 -1.594 7.323 -4.734 1.00 0.00 H new ATOM 0 HA ASP A 19 0.128 7.339 -7.030 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.710 9.030 -6.419 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.647 9.628 -5.161 1.00 0.00 H new ATOM 266 N ASN A 20 1.368 8.027 -4.050 1.00 0.00 N ATOM 267 CA ASN A 20 2.623 8.168 -3.321 1.00 0.00 C ATOM 268 C ASN A 20 3.103 6.814 -2.811 1.00 0.00 C ATOM 269 O ASN A 20 4.253 6.672 -2.399 1.00 0.00 O ATOM 270 CB ASN A 20 2.434 9.122 -2.140 1.00 0.00 C ATOM 271 CG ASN A 20 2.026 10.496 -2.633 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.597 11.017 -3.592 1.00 0.00 O ATOM 273 ND2 ASN A 20 1.051 11.112 -2.029 1.00 0.00 N ATOM 0 H ASN A 20 0.531 8.033 -3.467 1.00 0.00 H new ATOM 0 HA ASN A 20 3.373 8.573 -4.001 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.673 8.730 -1.465 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.360 9.193 -1.570 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.754 12.034 -2.349 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.584 10.673 -1.236 1.00 0.00 H new ATOM 280 N PHE A 21 2.215 5.822 -2.848 1.00 0.00 N ATOM 281 CA PHE A 21 2.551 4.478 -2.390 1.00 0.00 C ATOM 282 C PHE A 21 2.181 3.450 -3.451 1.00 0.00 C ATOM 283 O PHE A 21 1.285 3.682 -4.267 1.00 0.00 O ATOM 284 CB PHE A 21 1.810 4.164 -1.090 1.00 0.00 C ATOM 285 CG PHE A 21 2.263 5.117 -0.009 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.774 6.426 0.015 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.150 4.683 0.982 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.172 7.305 1.026 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.549 5.561 1.995 1.00 0.00 C ATOM 290 CZ PHE A 21 3.061 6.873 2.015 1.00 0.00 C ATOM 0 H PHE A 21 1.260 5.925 -3.190 1.00 0.00 H new ATOM 0 HA PHE A 21 3.625 4.432 -2.210 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.734 4.254 -1.241 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.005 3.135 -0.787 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.087 6.759 -0.749 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.526 3.671 0.965 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.793 8.316 1.043 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.233 5.227 2.761 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.372 7.552 2.795 1.00 0.00 H new ATOM 300 N TYR A 22 2.870 2.313 -3.435 1.00 0.00 N ATOM 301 CA TYR A 22 2.604 1.257 -4.402 1.00 0.00 C ATOM 302 C TYR A 22 2.410 -0.070 -3.684 1.00 0.00 C ATOM 303 O TYR A 22 2.843 -0.231 -2.537 1.00 0.00 O ATOM 304 CB TYR A 22 3.768 1.134 -5.382 1.00 0.00 C ATOM 305 CG TYR A 22 4.947 0.514 -4.708 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.087 -0.878 -4.678 1.00 0.00 C ATOM 307 CD2 TYR A 22 5.935 1.332 -4.167 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.207 -1.441 -4.106 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.055 0.765 -3.587 1.00 0.00 C ATOM 310 CZ TYR A 22 7.200 -0.628 -3.557 1.00 0.00 C ATOM 311 OH TYR A 22 8.311 -1.193 -2.978 1.00 0.00 O ATOM 0 H TYR A 22 3.612 2.101 -2.767 1.00 0.00 H new ATOM 0 HA TYR A 22 1.697 1.510 -4.950 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.470 0.529 -6.238 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.035 2.119 -5.765 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.320 -1.509 -5.102 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.827 2.406 -4.200 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.317 -2.515 -4.082 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.818 1.396 -3.157 1.00 0.00 H new ATOM 0 HH TYR A 22 9.001 -0.507 -2.856 1.00 0.00 H new ATOM 321 N CYS A 23 1.761 -1.010 -4.360 1.00 0.00 N ATOM 322 CA CYS A 23 1.512 -2.316 -3.771 1.00 0.00 C ATOM 323 C CYS A 23 2.495 -3.350 -4.351 1.00 0.00 C ATOM 324 O CYS A 23 2.381 -3.718 -5.521 1.00 0.00 O ATOM 325 CB CYS A 23 0.083 -2.762 -4.059 1.00 0.00 C ATOM 326 SG CYS A 23 -0.272 -4.247 -3.089 1.00 0.00 S ATOM 0 H CYS A 23 1.401 -0.893 -5.307 1.00 0.00 H new ATOM 0 HA CYS A 23 1.654 -2.243 -2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.619 -1.968 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.041 -2.967 -5.122 1.00 0.00 H new ATOM 331 N PRO A 24 3.451 -3.824 -3.577 1.00 0.00 N ATOM 332 CA PRO A 24 4.450 -4.836 -4.051 1.00 0.00 C ATOM 333 C PRO A 24 3.794 -6.087 -4.627 1.00 0.00 C ATOM 334 O PRO A 24 2.596 -6.308 -4.459 1.00 0.00 O ATOM 335 CB PRO A 24 5.243 -5.197 -2.791 1.00 0.00 C ATOM 336 CG PRO A 24 5.065 -4.048 -1.866 1.00 0.00 C ATOM 337 CD PRO A 24 3.705 -3.446 -2.174 1.00 0.00 C ATOM 0 HA PRO A 24 5.063 -4.433 -4.857 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.873 -6.120 -2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.296 -5.355 -3.022 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.117 -4.376 -0.828 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.855 -3.311 -2.008 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.936 -3.840 -1.510 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.711 -2.363 -2.048 1.00 0.00 H new ATOM 345 N MET A 25 4.593 -6.898 -5.314 1.00 0.00 N ATOM 346 CA MET A 25 4.084 -8.132 -5.910 1.00 0.00 C ATOM 347 C MET A 25 4.672 -9.339 -5.187 1.00 0.00 C ATOM 348 O MET A 25 5.714 -9.865 -5.579 1.00 0.00 O ATOM 349 CB MET A 25 4.457 -8.188 -7.394 1.00 0.00 C ATOM 350 CG MET A 25 3.844 -9.438 -8.030 1.00 0.00 C ATOM 351 SD MET A 25 4.213 -9.456 -9.805 1.00 0.00 S ATOM 352 CE MET A 25 5.985 -9.809 -9.689 1.00 0.00 C ATOM 0 H MET A 25 5.586 -6.727 -5.472 1.00 0.00 H new ATOM 0 HA MET A 25 2.998 -8.150 -5.813 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.097 -7.294 -7.904 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.541 -8.205 -7.507 1.00 0.00 H new ATOM 0 HG2 MET A 25 4.244 -10.334 -7.555 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.766 -9.448 -7.872 1.00 0.00 H new ATOM 0 HE1 MET A 25 6.328 -10.257 -10.621 1.00 0.00 H new ATOM 0 HE2 MET A 25 6.530 -8.882 -9.510 1.00 0.00 H new ATOM 0 HE3 MET A 25 6.165 -10.500 -8.866 1.00 0.00 H new ATOM 362 N GLU A 26 3.995 -9.777 -4.128 1.00 0.00 N ATOM 363 CA GLU A 26 4.457 -10.920 -3.356 1.00 0.00 C ATOM 364 C GLU A 26 3.288 -11.568 -2.625 1.00 0.00 C ATOM 365 O GLU A 26 2.126 -11.262 -2.893 1.00 0.00 O ATOM 366 CB GLU A 26 5.518 -10.481 -2.347 1.00 0.00 C ATOM 367 CG GLU A 26 6.649 -11.513 -2.312 1.00 0.00 C ATOM 368 CD GLU A 26 7.656 -11.145 -1.229 1.00 0.00 C ATOM 369 OE1 GLU A 26 8.552 -10.369 -1.517 1.00 0.00 O ATOM 370 OE2 GLU A 26 7.518 -11.646 -0.124 1.00 0.00 O ATOM 0 H GLU A 26 3.129 -9.358 -3.789 1.00 0.00 H new ATOM 0 HA GLU A 26 4.896 -11.647 -4.040 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.913 -9.503 -2.621 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.073 -10.379 -1.357 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.241 -12.505 -2.119 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.144 -11.555 -3.282 1.00 0.00 H new ATOM 377 N PHE A 27 3.603 -12.472 -1.705 1.00 0.00 N ATOM 378 CA PHE A 27 2.576 -13.169 -0.942 1.00 0.00 C ATOM 379 C PHE A 27 1.755 -12.182 -0.113 1.00 0.00 C ATOM 380 O PHE A 27 0.526 -12.244 -0.094 1.00 0.00 O ATOM 381 CB PHE A 27 3.223 -14.202 -0.014 1.00 0.00 C ATOM 382 CG PHE A 27 2.146 -15.036 0.636 1.00 0.00 C ATOM 383 CD1 PHE A 27 1.476 -16.007 -0.116 1.00 0.00 C ATOM 384 CD2 PHE A 27 1.818 -14.848 1.985 1.00 0.00 C ATOM 385 CE1 PHE A 27 0.479 -16.791 0.475 1.00 0.00 C ATOM 386 CE2 PHE A 27 0.819 -15.632 2.578 1.00 0.00 C ATOM 387 CZ PHE A 27 0.150 -16.603 1.822 1.00 0.00 C ATOM 0 H PHE A 27 4.559 -12.739 -1.470 1.00 0.00 H new ATOM 0 HA PHE A 27 1.913 -13.675 -1.644 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.901 -14.841 -0.580 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.819 -13.700 0.748 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.729 -16.152 -1.156 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.335 -14.100 2.568 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.036 -17.540 -0.108 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.565 -15.487 3.618 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.620 -17.207 2.279 1.00 0.00 H new ATOM 397 N ILE A 28 2.447 -11.276 0.576 1.00 0.00 N ATOM 398 CA ILE A 28 1.783 -10.283 1.412 1.00 0.00 C ATOM 399 C ILE A 28 2.376 -8.894 1.190 1.00 0.00 C ATOM 400 O ILE A 28 3.131 -8.394 2.017 1.00 0.00 O ATOM 401 CB ILE A 28 1.914 -10.670 2.884 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.352 -11.126 3.171 1.00 0.00 C ATOM 403 CG2 ILE A 28 0.939 -11.804 3.201 1.00 0.00 C ATOM 404 CD1 ILE A 28 3.566 -11.260 4.682 1.00 0.00 C ATOM 0 H ILE A 28 3.465 -11.211 0.571 1.00 0.00 H new ATOM 0 HA ILE A 28 0.729 -10.255 1.135 1.00 0.00 H new ATOM 0 HB ILE A 28 1.680 -9.808 3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.544 -12.081 2.682 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.060 -10.408 2.757 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.032 -12.081 4.251 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.080 -11.474 3.002 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.169 -12.667 2.577 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.588 -11.584 4.877 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.393 -10.296 5.161 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.869 -11.995 5.084 1.00 0.00 H new ATOM 416 N PRO A 29 2.044 -8.267 0.095 1.00 0.00 N ATOM 417 CA PRO A 29 2.552 -6.903 -0.243 1.00 0.00 C ATOM 418 C PRO A 29 2.187 -5.879 0.810 1.00 0.00 C ATOM 419 O PRO A 29 1.116 -5.956 1.401 1.00 0.00 O ATOM 420 CB PRO A 29 1.830 -6.559 -1.540 1.00 0.00 C ATOM 421 CG PRO A 29 1.437 -7.864 -2.131 1.00 0.00 C ATOM 422 CD PRO A 29 1.149 -8.785 -0.948 1.00 0.00 C ATOM 0 HA PRO A 29 3.640 -6.892 -0.316 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.957 -5.935 -1.350 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.479 -6.002 -2.215 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.558 -7.757 -2.766 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.235 -8.267 -2.755 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.103 -8.737 -0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.365 -9.827 -1.185 1.00 0.00 H new ATOM 430 N HIS A 30 3.069 -4.907 1.020 1.00 0.00 N ATOM 431 CA HIS A 30 2.801 -3.857 1.997 1.00 0.00 C ATOM 432 C HIS A 30 2.994 -2.481 1.371 1.00 0.00 C ATOM 433 O HIS A 30 3.959 -2.247 0.640 1.00 0.00 O ATOM 434 CB HIS A 30 3.718 -4.008 3.211 1.00 0.00 C ATOM 435 CG HIS A 30 3.482 -5.345 3.857 1.00 0.00 C ATOM 436 ND1 HIS A 30 4.287 -6.448 3.615 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.527 -5.763 4.745 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.803 -7.468 4.346 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.730 -7.105 5.055 1.00 0.00 N ATOM 0 H HIS A 30 3.963 -4.824 0.535 1.00 0.00 H new ATOM 0 HA HIS A 30 1.765 -3.953 2.323 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.761 -3.919 2.905 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.526 -3.208 3.926 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.736 -5.145 5.144 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.230 -8.460 4.358 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.179 -7.686 5.687 1.00 0.00 H new ATOM 447 N CYS A 31 2.070 -1.567 1.665 1.00 0.00 N ATOM 448 CA CYS A 31 2.153 -0.215 1.120 1.00 0.00 C ATOM 449 C CYS A 31 3.550 0.353 1.324 1.00 0.00 C ATOM 450 O CYS A 31 4.060 0.378 2.442 1.00 0.00 O ATOM 451 CB CYS A 31 1.143 0.694 1.818 1.00 0.00 C ATOM 452 SG CYS A 31 -0.493 0.473 1.083 1.00 0.00 S ATOM 0 H CYS A 31 1.266 -1.736 2.269 1.00 0.00 H new ATOM 0 HA CYS A 31 1.932 -0.262 0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.107 0.463 2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.454 1.735 1.728 1.00 0.00 H new ATOM 457 N LYS A 32 4.159 0.809 0.231 1.00 0.00 N ATOM 458 CA LYS A 32 5.503 1.374 0.298 1.00 0.00 C ATOM 459 C LYS A 32 5.579 2.685 -0.471 1.00 0.00 C ATOM 460 O LYS A 32 5.100 2.780 -1.597 1.00 0.00 O ATOM 461 CB LYS A 32 6.509 0.382 -0.283 1.00 0.00 C ATOM 462 CG LYS A 32 7.936 0.969 -0.296 1.00 0.00 C ATOM 463 CD LYS A 32 8.395 1.282 1.133 1.00 0.00 C ATOM 464 CE LYS A 32 9.899 1.559 1.150 1.00 0.00 C ATOM 465 NZ LYS A 32 10.319 1.852 2.547 1.00 0.00 N ATOM 0 H LYS A 32 3.747 0.798 -0.702 1.00 0.00 H new ATOM 0 HA LYS A 32 5.741 1.570 1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.497 -0.536 0.304 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.214 0.115 -1.298 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.624 0.261 -0.759 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.958 1.876 -0.899 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.853 2.146 1.517 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.164 0.444 1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.445 0.698 0.765 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.134 2.402 0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.341 2.042 2.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.804 2.685 2.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.106 1.034 3.153 1.00 0.00 H new ATOM 479 N LYS A 33 6.191 3.689 0.150 1.00 0.00 N ATOM 480 CA LYS A 33 6.334 4.997 -0.476 1.00 0.00 C ATOM 481 C LYS A 33 7.402 4.975 -1.566 1.00 0.00 C ATOM 482 O LYS A 33 8.482 4.417 -1.385 1.00 0.00 O ATOM 483 CB LYS A 33 6.705 6.035 0.580 1.00 0.00 C ATOM 484 CG LYS A 33 6.557 7.434 -0.019 1.00 0.00 C ATOM 485 CD LYS A 33 6.929 8.498 1.023 1.00 0.00 C ATOM 486 CE LYS A 33 5.781 8.694 2.021 1.00 0.00 C ATOM 487 NZ LYS A 33 6.075 9.879 2.879 1.00 0.00 N ATOM 0 H LYS A 33 6.595 3.621 1.084 1.00 0.00 H new ATOM 0 HA LYS A 33 5.381 5.259 -0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.061 5.930 1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.729 5.877 0.919 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.198 7.532 -0.895 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.532 7.587 -0.356 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.833 8.197 1.553 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.151 9.442 0.525 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.841 8.839 1.489 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.663 7.803 2.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.299 10.017 3.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.964 9.722 3.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.167 10.726 2.282 1.00 0.00 H new