USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 265 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 8 CYS SG : rot -70:sc= -28.4! USER MOD Set 1.2: A 37 CYS SG : rot -135:sc= -44.8! USER MOD Single : A 1 GLU N :NH3+ -159:sc= -7.2! (180deg=-7.81!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -8.79! C(o=-8.8!,f=-15!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -65:sc= 0.288 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -16! C(o=-16!,f=-27!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -27:sc= 0.447 USER MOD Single : A 42 ASN :FLIP amide:sc= -31.5! C(o=-40!,f=-32!) USER MOD Single : A 44 HIS : no HE2:sc= -70.4! C(o=-70!,f=-71!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 7.728 -5.458 -2.496 1.00 0.00 N ATOM 2 CA GLU A 1 8.779 -4.521 -2.141 1.00 0.00 C ATOM 3 C GLU A 1 10.083 -4.892 -2.850 1.00 0.00 C ATOM 4 O GLU A 1 10.263 -6.034 -3.267 1.00 0.00 O ATOM 5 CB GLU A 1 8.976 -4.468 -0.624 1.00 0.00 C ATOM 6 CG GLU A 1 10.444 -4.217 -0.271 1.00 0.00 C ATOM 7 CD GLU A 1 10.757 -2.720 -0.263 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.036 -2.139 -1.323 1.00 0.00 O ATOM 9 OE2 GLU A 1 10.704 -2.158 0.897 1.00 0.00 O ATOM 0 H1 GLU A 1 6.800 -5.023 -2.318 1.00 0.00 H new ATOM 0 H2 GLU A 1 7.807 -5.703 -3.504 1.00 0.00 H new ATOM 0 H3 GLU A 1 7.822 -6.320 -1.921 1.00 0.00 H new ATOM 0 HA GLU A 1 8.479 -3.526 -2.471 1.00 0.00 H new ATOM 0 HB2 GLU A 1 8.356 -3.678 -0.200 1.00 0.00 H new ATOM 0 HB3 GLU A 1 8.646 -5.406 -0.178 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.665 -4.644 0.707 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.087 -4.723 -0.992 1.00 0.00 H new ATOM 15 N CYS A 2 10.958 -3.903 -2.966 1.00 0.00 N ATOM 16 CA CYS A 2 12.240 -4.111 -3.618 1.00 0.00 C ATOM 17 C CYS A 2 12.699 -5.543 -3.331 1.00 0.00 C ATOM 18 O CYS A 2 12.908 -6.328 -4.253 1.00 0.00 O ATOM 19 CB CYS A 2 13.277 -3.079 -3.170 1.00 0.00 C ATOM 20 SG CYS A 2 14.118 -2.196 -4.534 1.00 0.00 S ATOM 0 H CYS A 2 10.804 -2.956 -2.620 1.00 0.00 H new ATOM 0 HA CYS A 2 12.130 -3.975 -4.694 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.787 -2.346 -2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.030 -3.581 -2.562 1.00 0.00 H new ATOM 24 N GLU A 3 12.842 -5.837 -2.046 1.00 0.00 N ATOM 25 CA GLU A 3 13.271 -7.160 -1.626 1.00 0.00 C ATOM 26 C GLU A 3 12.092 -7.943 -1.046 1.00 0.00 C ATOM 27 O GLU A 3 11.944 -9.136 -1.309 1.00 0.00 O ATOM 28 CB GLU A 3 14.418 -7.069 -0.617 1.00 0.00 C ATOM 29 CG GLU A 3 15.616 -7.906 -1.070 1.00 0.00 C ATOM 30 CD GLU A 3 16.792 -7.748 -0.104 1.00 0.00 C ATOM 31 OE1 GLU A 3 16.690 -7.000 0.880 1.00 0.00 O ATOM 32 OE2 GLU A 3 17.840 -8.438 -0.403 1.00 0.00 O ATOM 0 H GLU A 3 12.668 -5.182 -1.283 1.00 0.00 H new ATOM 0 HA GLU A 3 13.641 -7.695 -2.501 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.721 -6.029 -0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.077 -7.415 0.359 1.00 0.00 H new ATOM 0 HG2 GLU A 3 15.329 -8.956 -1.130 1.00 0.00 H new ATOM 0 HG3 GLU A 3 15.920 -7.601 -2.071 1.00 0.00 H new ATOM 38 N SER A 4 11.281 -7.240 -0.270 1.00 0.00 N ATOM 39 CA SER A 4 10.118 -7.853 0.350 1.00 0.00 C ATOM 40 C SER A 4 9.604 -6.971 1.488 1.00 0.00 C ATOM 41 O SER A 4 8.433 -7.047 1.858 1.00 0.00 O ATOM 42 CB SER A 4 10.447 -9.254 0.871 1.00 0.00 C ATOM 43 OG SER A 4 9.513 -9.691 1.853 1.00 0.00 O ATOM 0 H SER A 4 11.406 -6.251 -0.056 1.00 0.00 H new ATOM 0 HA SER A 4 9.338 -7.949 -0.406 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.454 -9.958 0.039 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.450 -9.256 1.298 1.00 0.00 H new ATOM 0 HG SER A 4 9.757 -10.590 2.159 1.00 0.00 H new ATOM 48 N GLY A 5 10.505 -6.152 2.013 1.00 0.00 N ATOM 49 CA GLY A 5 10.156 -5.256 3.102 1.00 0.00 C ATOM 50 C GLY A 5 9.007 -4.328 2.702 1.00 0.00 C ATOM 51 O GLY A 5 9.129 -3.555 1.753 1.00 0.00 O ATOM 0 H GLY A 5 11.475 -6.091 1.704 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.870 -5.837 3.979 1.00 0.00 H new ATOM 0 HA3 GLY A 5 11.026 -4.663 3.383 1.00 0.00 H new ATOM 55 N PRO A 6 7.887 -4.439 3.466 1.00 0.00 N ATOM 56 CA PRO A 6 6.717 -3.619 3.201 1.00 0.00 C ATOM 57 C PRO A 6 6.937 -2.180 3.672 1.00 0.00 C ATOM 58 O PRO A 6 7.904 -1.895 4.376 1.00 0.00 O ATOM 59 CB PRO A 6 5.577 -4.314 3.929 1.00 0.00 C ATOM 60 CG PRO A 6 6.232 -5.230 4.951 1.00 0.00 C ATOM 61 CD PRO A 6 7.706 -5.344 4.597 1.00 0.00 C ATOM 0 HA PRO A 6 6.498 -3.530 2.137 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.925 -3.589 4.416 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.959 -4.883 3.234 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.111 -4.828 5.957 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.760 -6.212 4.941 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.338 -5.058 5.438 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.971 -6.367 4.332 1.00 0.00 H new ATOM 66 N CYS A 7 6.024 -1.312 3.262 1.00 0.00 N ATOM 67 CA CYS A 7 6.106 0.091 3.633 1.00 0.00 C ATOM 68 C CYS A 7 6.529 0.890 2.399 1.00 0.00 C ATOM 69 O CYS A 7 6.064 2.009 2.190 1.00 0.00 O ATOM 70 CB CYS A 7 7.060 0.310 4.808 1.00 0.00 C ATOM 71 SG CYS A 7 6.561 -0.512 6.365 1.00 0.00 S ATOM 0 H CYS A 7 5.224 -1.553 2.677 1.00 0.00 H new ATOM 0 HA CYS A 7 5.130 0.438 3.973 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.050 -0.048 4.526 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.149 1.381 4.991 1.00 0.00 H new ATOM 75 N CYS A 8 7.408 0.285 1.613 1.00 0.00 N ATOM 76 CA CYS A 8 7.898 0.925 0.405 1.00 0.00 C ATOM 77 C CYS A 8 6.750 0.994 -0.603 1.00 0.00 C ATOM 78 O CYS A 8 5.882 0.123 -0.621 1.00 0.00 O ATOM 79 CB CYS A 8 9.117 0.197 -0.166 1.00 0.00 C ATOM 80 SG CYS A 8 8.762 -0.881 -1.602 1.00 0.00 S ATOM 0 H CYS A 8 7.793 -0.643 1.790 1.00 0.00 H new ATOM 0 HA CYS A 8 8.236 1.935 0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.860 0.938 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.564 -0.408 0.623 1.00 0.00 H new ATOM 0 HG CYS A 8 8.083 -1.918 -1.209 1.00 0.00 H new ATOM 84 N ARG A 9 6.782 2.039 -1.417 1.00 0.00 N ATOM 85 CA ARG A 9 5.754 2.233 -2.426 1.00 0.00 C ATOM 86 C ARG A 9 6.249 1.746 -3.789 1.00 0.00 C ATOM 87 O ARG A 9 5.545 1.870 -4.790 1.00 0.00 O ATOM 88 CB ARG A 9 5.358 3.707 -2.531 1.00 0.00 C ATOM 89 CG ARG A 9 6.311 4.466 -3.456 1.00 0.00 C ATOM 90 CD ARG A 9 7.750 4.389 -2.942 1.00 0.00 C ATOM 91 NE ARG A 9 7.871 5.124 -1.663 1.00 0.00 N ATOM 92 CZ ARG A 9 8.588 6.258 -1.506 1.00 0.00 C ATOM 93 NH1 ARG A 9 9.256 6.796 -2.548 1.00 0.00 N ATOM 94 NH2 ARG A 9 8.627 6.830 -0.317 1.00 0.00 N ATOM 0 H ARG A 9 7.503 2.760 -1.399 1.00 0.00 H new ATOM 0 HA ARG A 9 4.881 1.654 -2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.338 3.787 -2.908 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.368 4.161 -1.540 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.257 4.049 -4.461 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.001 5.509 -3.527 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.039 3.348 -2.801 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.432 4.812 -3.680 1.00 0.00 H new ATOM 0 HE ARG A 9 7.382 4.751 -0.849 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.222 6.346 -3.463 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.795 7.653 -2.421 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.121 6.415 0.465 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.164 7.687 -0.181 1.00 0.00 H new ATOM 104 N ASN A 10 7.458 1.203 -3.784 1.00 0.00 N ATOM 105 CA ASN A 10 8.056 0.698 -5.008 1.00 0.00 C ATOM 106 C ASN A 10 9.423 0.090 -4.690 1.00 0.00 C ATOM 107 O ASN A 10 9.917 -0.759 -5.431 1.00 0.00 O ATOM 108 CB ASN A 10 8.263 1.822 -6.025 1.00 0.00 C ATOM 109 CG ASN A 10 9.348 2.793 -5.554 1.00 0.00 C ATOM 110 OD1 ASN A 10 10.459 2.411 -5.222 1.00 0.00 O ATOM 111 ND2 ASN A 10 8.966 4.067 -5.544 1.00 0.00 N ATOM 0 H ASN A 10 8.039 1.102 -2.952 1.00 0.00 H new ATOM 0 HA ASN A 10 7.383 -0.049 -5.429 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.543 1.398 -6.989 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.327 2.361 -6.173 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.618 4.793 -5.246 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.021 4.318 -5.834 1.00 0.00 H new ATOM 117 N CYS A 11 9.996 0.547 -3.586 1.00 0.00 N ATOM 118 CA CYS A 11 11.296 0.059 -3.160 1.00 0.00 C ATOM 119 C CYS A 11 11.671 0.764 -1.856 1.00 0.00 C ATOM 120 O CYS A 11 12.430 0.227 -1.051 1.00 0.00 O ATOM 121 CB CYS A 11 12.359 0.259 -4.243 1.00 0.00 C ATOM 122 SG CYS A 11 12.658 -1.202 -5.304 1.00 0.00 S ATOM 0 H CYS A 11 9.583 1.250 -2.974 1.00 0.00 H new ATOM 0 HA CYS A 11 11.244 -1.016 -2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.060 1.095 -4.876 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.297 0.541 -3.764 1.00 0.00 H new ATOM 126 N LYS A 12 11.122 1.959 -1.688 1.00 0.00 N ATOM 127 CA LYS A 12 11.389 2.744 -0.495 1.00 0.00 C ATOM 128 C LYS A 12 10.066 3.078 0.198 1.00 0.00 C ATOM 129 O LYS A 12 9.084 3.413 -0.462 1.00 0.00 O ATOM 130 CB LYS A 12 12.230 3.975 -0.840 1.00 0.00 C ATOM 131 CG LYS A 12 11.340 5.189 -1.108 1.00 0.00 C ATOM 132 CD LYS A 12 12.179 6.414 -1.480 1.00 0.00 C ATOM 133 CE LYS A 12 12.599 7.190 -0.231 1.00 0.00 C ATOM 134 NZ LYS A 12 13.703 8.124 -0.547 1.00 0.00 N ATOM 0 H LYS A 12 10.494 2.402 -2.358 1.00 0.00 H new ATOM 0 HA LYS A 12 11.984 2.168 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.913 4.195 -0.020 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.842 3.767 -1.718 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.643 4.962 -1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.742 5.408 -0.223 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.065 6.099 -2.032 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.606 7.064 -2.141 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.747 7.745 0.163 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.914 6.495 0.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.976 8.643 0.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.520 7.588 -0.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.390 8.799 -1.274 1.00 0.00 H new ATOM 143 N PHE A 13 10.084 2.975 1.518 1.00 0.00 N ATOM 144 CA PHE A 13 8.898 3.262 2.307 1.00 0.00 C ATOM 145 C PHE A 13 8.300 4.617 1.926 1.00 0.00 C ATOM 146 O PHE A 13 9.033 5.574 1.673 1.00 0.00 O ATOM 147 CB PHE A 13 9.335 3.304 3.773 1.00 0.00 C ATOM 148 CG PHE A 13 8.321 3.969 4.706 1.00 0.00 C ATOM 149 CD1 PHE A 13 6.995 3.692 4.577 1.00 0.00 C ATOM 150 CD2 PHE A 13 8.744 4.835 5.664 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.053 4.309 5.443 1.00 0.00 C ATOM 152 CE2 PHE A 13 7.803 5.453 6.531 1.00 0.00 C ATOM 153 CZ PHE A 13 6.477 5.176 6.401 1.00 0.00 C ATOM 0 H PHE A 13 10.901 2.697 2.062 1.00 0.00 H new ATOM 0 HA PHE A 13 8.140 2.499 2.130 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.516 2.286 4.117 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.283 3.838 3.844 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.659 3.003 3.816 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.797 5.054 5.767 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.000 4.090 5.341 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.140 6.141 7.292 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.761 5.645 7.059 1.00 0.00 H new ATOM 162 N LEU A 14 6.977 4.658 1.897 1.00 0.00 N ATOM 163 CA LEU A 14 6.273 5.881 1.551 1.00 0.00 C ATOM 164 C LEU A 14 5.823 6.585 2.832 1.00 0.00 C ATOM 165 O LEU A 14 6.438 7.562 3.256 1.00 0.00 O ATOM 166 CB LEU A 14 5.130 5.584 0.577 1.00 0.00 C ATOM 167 CG LEU A 14 4.508 6.798 -0.116 1.00 0.00 C ATOM 168 CD1 LEU A 14 3.942 7.784 0.907 1.00 0.00 C ATOM 169 CD2 LEU A 14 5.511 7.464 -1.060 1.00 0.00 C ATOM 0 H LEU A 14 6.373 3.863 2.108 1.00 0.00 H new ATOM 0 HA LEU A 14 6.937 6.568 1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.500 4.903 -0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.344 5.058 1.119 1.00 0.00 H new ATOM 0 HG LEU A 14 3.673 6.452 -0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.506 8.637 0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.174 7.290 1.502 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.742 8.128 1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.044 8.324 -1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.381 7.794 -0.492 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.824 6.749 -1.821 1.00 0.00 H new ATOM 180 N LYS A 15 4.752 6.062 3.412 1.00 0.00 N ATOM 181 CA LYS A 15 4.212 6.628 4.636 1.00 0.00 C ATOM 182 C LYS A 15 2.918 5.899 5.003 1.00 0.00 C ATOM 183 O LYS A 15 1.876 6.132 4.391 1.00 0.00 O ATOM 184 CB LYS A 15 4.047 8.143 4.499 1.00 0.00 C ATOM 185 CG LYS A 15 2.870 8.645 5.338 1.00 0.00 C ATOM 186 CD LYS A 15 2.828 10.174 5.363 1.00 0.00 C ATOM 187 CE LYS A 15 1.766 10.677 6.344 1.00 0.00 C ATOM 188 NZ LYS A 15 2.384 11.021 7.644 1.00 0.00 N ATOM 0 H LYS A 15 4.244 5.252 3.056 1.00 0.00 H new ATOM 0 HA LYS A 15 4.907 6.480 5.463 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.963 8.642 4.816 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.888 8.402 3.452 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.936 8.259 4.929 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.955 8.263 6.355 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.805 10.564 5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.613 10.552 4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.265 11.552 5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.004 9.911 6.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.650 11.360 8.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.842 10.178 8.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.095 11.767 7.504 1.00 0.00 H new ATOM 197 N GLU A 16 3.027 5.032 5.999 1.00 0.00 N ATOM 198 CA GLU A 16 1.878 4.269 6.455 1.00 0.00 C ATOM 199 C GLU A 16 0.580 4.946 6.010 1.00 0.00 C ATOM 200 O GLU A 16 0.416 6.152 6.181 1.00 0.00 O ATOM 201 CB GLU A 16 1.908 4.085 7.974 1.00 0.00 C ATOM 202 CG GLU A 16 2.790 2.897 8.364 1.00 0.00 C ATOM 203 CD GLU A 16 2.807 2.703 9.882 1.00 0.00 C ATOM 204 OE1 GLU A 16 3.853 2.891 10.519 1.00 0.00 O ATOM 205 OE2 GLU A 16 1.681 2.344 10.397 1.00 0.00 O ATOM 0 H GLU A 16 3.893 4.841 6.503 1.00 0.00 H new ATOM 0 HA GLU A 16 1.922 3.279 6.002 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.284 4.992 8.447 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.895 3.928 8.345 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.421 1.992 7.882 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.806 3.059 8.003 1.00 0.00 H new ATOM 211 N GLY A 17 -0.309 4.139 5.448 1.00 0.00 N ATOM 212 CA GLY A 17 -1.587 4.645 4.978 1.00 0.00 C ATOM 213 C GLY A 17 -1.558 4.891 3.468 1.00 0.00 C ATOM 214 O GLY A 17 -2.394 5.619 2.938 1.00 0.00 O ATOM 0 H GLY A 17 -0.169 3.138 5.308 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.375 3.932 5.219 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.828 5.573 5.497 1.00 0.00 H new ATOM 218 N THR A 18 -0.584 4.269 2.818 1.00 0.00 N ATOM 219 CA THR A 18 -0.434 4.411 1.380 1.00 0.00 C ATOM 220 C THR A 18 -1.485 3.571 0.650 1.00 0.00 C ATOM 221 O THR A 18 -1.743 3.787 -0.533 1.00 0.00 O ATOM 222 CB THR A 18 1.003 4.037 1.015 1.00 0.00 C ATOM 223 OG1 THR A 18 1.676 3.975 2.271 1.00 0.00 O ATOM 224 CG2 THR A 18 1.726 5.155 0.261 1.00 0.00 C ATOM 0 H THR A 18 0.109 3.666 3.261 1.00 0.00 H new ATOM 0 HA THR A 18 -0.607 5.440 1.063 1.00 0.00 H new ATOM 0 HB THR A 18 0.999 3.132 0.407 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.692 4.866 2.678 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.742 4.838 0.026 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.192 5.375 -0.663 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.760 6.050 0.882 1.00 0.00 H new ATOM 232 N ILE A 19 -2.062 2.632 1.385 1.00 0.00 N ATOM 233 CA ILE A 19 -3.078 1.760 0.821 1.00 0.00 C ATOM 234 C ILE A 19 -2.722 1.440 -0.631 1.00 0.00 C ATOM 235 O ILE A 19 -2.318 2.326 -1.384 1.00 0.00 O ATOM 236 CB ILE A 19 -4.468 2.376 0.993 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.392 1.973 -0.158 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.378 3.896 1.149 1.00 0.00 C ATOM 239 CD1 ILE A 19 -6.088 3.196 -0.758 1.00 0.00 C ATOM 0 H ILE A 19 -1.845 2.456 2.366 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.106 0.812 1.358 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.905 1.983 1.911 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.816 1.463 -0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.139 1.265 0.202 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.379 4.309 1.270 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.778 4.137 2.027 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.913 4.326 0.262 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.738 2.881 -1.574 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.683 3.690 0.010 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.339 3.890 -1.139 1.00 0.00 H new ATOM 250 N CYS A 20 -2.884 0.173 -0.982 1.00 0.00 N ATOM 251 CA CYS A 20 -2.584 -0.274 -2.332 1.00 0.00 C ATOM 252 C CYS A 20 -3.272 0.674 -3.316 1.00 0.00 C ATOM 253 O CYS A 20 -2.677 1.657 -3.754 1.00 0.00 O ATOM 254 CB CYS A 20 -3.004 -1.729 -2.551 1.00 0.00 C ATOM 255 SG CYS A 20 -3.488 -2.137 -4.268 1.00 0.00 S ATOM 0 H CYS A 20 -3.219 -0.558 -0.355 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.507 -0.247 -2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.180 -2.379 -2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.840 -1.955 -1.889 1.00 0.00 H new ATOM 259 N LYS A 21 -4.515 0.344 -3.634 1.00 0.00 N ATOM 260 CA LYS A 21 -5.290 1.154 -4.558 1.00 0.00 C ATOM 261 C LYS A 21 -6.731 1.259 -4.053 1.00 0.00 C ATOM 262 O LYS A 21 -7.569 0.418 -4.378 1.00 0.00 O ATOM 263 CB LYS A 21 -5.176 0.601 -5.980 1.00 0.00 C ATOM 264 CG LYS A 21 -3.823 0.957 -6.600 1.00 0.00 C ATOM 265 CD LYS A 21 -3.393 -0.100 -7.620 1.00 0.00 C ATOM 266 CE LYS A 21 -2.578 0.532 -8.751 1.00 0.00 C ATOM 267 NZ LYS A 21 -3.436 0.784 -9.930 1.00 0.00 N ATOM 0 H LYS A 21 -5.004 -0.473 -3.268 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.892 2.168 -4.602 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.299 -0.482 -5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.980 1.004 -6.596 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.886 1.931 -7.085 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.070 1.039 -5.816 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.800 -0.869 -7.125 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.274 -0.593 -8.032 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.135 1.468 -8.409 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.755 -0.128 -9.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.867 1.213 -10.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.838 -0.115 -10.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.206 1.431 -9.667 1.00 0.00 H new ATOM 276 N ARG A 22 -6.975 2.297 -3.267 1.00 0.00 N ATOM 277 CA ARG A 22 -8.299 2.523 -2.715 1.00 0.00 C ATOM 278 C ARG A 22 -9.372 2.177 -3.749 1.00 0.00 C ATOM 279 O ARG A 22 -9.840 3.050 -4.478 1.00 0.00 O ATOM 280 CB ARG A 22 -8.473 3.979 -2.276 1.00 0.00 C ATOM 281 CG ARG A 22 -9.924 4.432 -2.445 1.00 0.00 C ATOM 282 CD ARG A 22 -10.813 3.841 -1.348 1.00 0.00 C ATOM 283 NE ARG A 22 -10.200 4.068 -0.021 1.00 0.00 N ATOM 284 CZ ARG A 22 -10.871 4.528 1.055 1.00 0.00 C ATOM 285 NH1 ARG A 22 -12.188 4.816 0.970 1.00 0.00 N ATOM 286 NH2 ARG A 22 -10.221 4.693 2.192 1.00 0.00 N ATOM 0 H ARG A 22 -6.277 2.991 -2.999 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.409 1.878 -1.843 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.174 4.087 -1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.817 4.621 -2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.975 5.520 -2.413 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.294 4.124 -3.423 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.802 4.299 -1.384 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.950 2.773 -1.516 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.207 3.864 0.087 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.683 4.686 0.087 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.688 5.163 1.788 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.226 4.474 2.247 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.713 5.040 3.015 1.00 0.00 H new ATOM 296 N ALA A 23 -9.731 0.902 -3.780 1.00 0.00 N ATOM 297 CA ALA A 23 -10.740 0.430 -4.713 1.00 0.00 C ATOM 298 C ALA A 23 -12.110 0.962 -4.286 1.00 0.00 C ATOM 299 O ALA A 23 -12.653 1.867 -4.919 1.00 0.00 O ATOM 300 CB ALA A 23 -10.701 -1.098 -4.778 1.00 0.00 C ATOM 0 H ALA A 23 -9.341 0.181 -3.173 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.540 0.803 -5.717 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.458 -1.452 -5.478 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.716 -1.423 -5.114 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.901 -1.509 -3.789 1.00 0.00 H new ATOM 306 N ARG A 24 -12.630 0.376 -3.219 1.00 0.00 N ATOM 307 CA ARG A 24 -13.927 0.779 -2.701 1.00 0.00 C ATOM 308 C ARG A 24 -14.225 2.229 -3.087 1.00 0.00 C ATOM 309 O ARG A 24 -15.380 2.594 -3.301 1.00 0.00 O ATOM 310 CB ARG A 24 -13.979 0.643 -1.178 1.00 0.00 C ATOM 311 CG ARG A 24 -13.630 1.968 -0.497 1.00 0.00 C ATOM 312 CD ARG A 24 -13.719 1.842 1.026 1.00 0.00 C ATOM 313 NE ARG A 24 -12.461 1.277 1.561 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.139 1.253 2.873 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.983 1.764 3.793 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.988 0.723 3.239 1.00 0.00 N ATOM 0 H ARG A 24 -12.177 -0.375 -2.698 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.678 0.121 -3.139 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.975 0.324 -0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.283 -0.131 -0.854 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.623 2.273 -0.782 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.309 2.748 -0.841 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.906 2.820 1.470 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.559 1.203 1.298 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.795 0.881 0.898 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.871 2.172 3.500 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.733 1.742 4.782 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.357 0.339 2.536 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.729 0.697 4.225 1.00 0.00 H new ATOM 326 N GLY A 25 -13.163 3.018 -3.165 1.00 0.00 N ATOM 327 CA GLY A 25 -13.296 4.421 -3.521 1.00 0.00 C ATOM 328 C GLY A 25 -12.263 4.818 -4.576 1.00 0.00 C ATOM 329 O GLY A 25 -12.333 4.368 -5.720 1.00 0.00 O ATOM 0 H GLY A 25 -12.206 2.712 -2.988 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.300 4.610 -3.901 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.170 5.039 -2.632 1.00 0.00 H new ATOM 333 N ASP A 26 -11.328 5.658 -4.157 1.00 0.00 N ATOM 334 CA ASP A 26 -10.282 6.121 -5.052 1.00 0.00 C ATOM 335 C ASP A 26 -8.930 5.599 -4.565 1.00 0.00 C ATOM 336 O ASP A 26 -8.411 6.061 -3.550 1.00 0.00 O ATOM 337 CB ASP A 26 -10.216 7.650 -5.079 1.00 0.00 C ATOM 338 CG ASP A 26 -10.621 8.292 -6.406 1.00 0.00 C ATOM 339 OD1 ASP A 26 -10.539 7.663 -7.472 1.00 0.00 O ATOM 340 OD2 ASP A 26 -11.042 9.509 -6.319 1.00 0.00 O ATOM 0 H ASP A 26 -11.273 6.030 -3.209 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.508 5.752 -6.052 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.862 8.040 -4.292 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.199 7.959 -4.839 1.00 0.00 H new ATOM 345 N ASP A 27 -8.398 4.640 -5.310 1.00 0.00 N ATOM 346 CA ASP A 27 -7.116 4.049 -4.965 1.00 0.00 C ATOM 347 C ASP A 27 -6.188 5.137 -4.420 1.00 0.00 C ATOM 348 O ASP A 27 -6.250 6.286 -4.855 1.00 0.00 O ATOM 349 CB ASP A 27 -6.448 3.430 -6.194 1.00 0.00 C ATOM 350 CG ASP A 27 -5.655 4.409 -7.063 1.00 0.00 C ATOM 351 OD1 ASP A 27 -4.452 4.621 -6.851 1.00 0.00 O ATOM 352 OD2 ASP A 27 -6.333 4.974 -8.003 1.00 0.00 O ATOM 0 H ASP A 27 -8.831 4.258 -6.151 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.291 3.273 -4.220 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.778 2.637 -5.863 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.217 2.962 -6.809 1.00 0.00 H new ATOM 357 N MET A 28 -5.349 4.736 -3.476 1.00 0.00 N ATOM 358 CA MET A 28 -4.410 5.662 -2.867 1.00 0.00 C ATOM 359 C MET A 28 -2.984 5.397 -3.355 1.00 0.00 C ATOM 360 O MET A 28 -2.620 5.790 -4.463 1.00 0.00 O ATOM 361 CB MET A 28 -4.464 5.517 -1.345 1.00 0.00 C ATOM 362 CG MET A 28 -5.826 5.951 -0.801 1.00 0.00 C ATOM 363 SD MET A 28 -6.103 7.679 -1.154 1.00 0.00 S ATOM 364 CE MET A 28 -5.299 8.417 0.259 1.00 0.00 C ATOM 0 H MET A 28 -5.300 3.782 -3.118 1.00 0.00 H new ATOM 0 HA MET A 28 -4.690 6.675 -3.154 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.271 4.481 -1.068 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.678 6.120 -0.891 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.615 5.349 -1.251 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.868 5.780 0.275 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.379 9.502 0.197 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.779 8.069 1.174 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.247 8.130 0.270 1.00 0.00 H new ATOM 372 N ASP A 29 -2.217 4.730 -2.506 1.00 0.00 N ATOM 373 CA ASP A 29 -0.838 4.408 -2.836 1.00 0.00 C ATOM 374 C ASP A 29 -0.570 2.938 -2.506 1.00 0.00 C ATOM 375 O ASP A 29 -1.128 2.044 -3.140 1.00 0.00 O ATOM 376 CB ASP A 29 0.137 5.261 -2.024 1.00 0.00 C ATOM 377 CG ASP A 29 0.134 6.751 -2.369 1.00 0.00 C ATOM 378 OD1 ASP A 29 0.062 7.613 -1.479 1.00 0.00 O ATOM 379 OD2 ASP A 29 0.212 7.020 -3.628 1.00 0.00 O ATOM 0 H ASP A 29 -2.524 4.403 -1.590 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.690 4.606 -3.898 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.099 5.148 -0.966 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.145 4.872 -2.169 1.00 0.00 H new ATOM 384 N ASP A 30 0.284 2.734 -1.514 1.00 0.00 N ATOM 385 CA ASP A 30 0.633 1.389 -1.091 1.00 0.00 C ATOM 386 C ASP A 30 1.352 1.452 0.258 1.00 0.00 C ATOM 387 O ASP A 30 2.409 2.070 0.374 1.00 0.00 O ATOM 388 CB ASP A 30 1.574 0.723 -2.097 1.00 0.00 C ATOM 389 CG ASP A 30 2.716 1.609 -2.600 1.00 0.00 C ATOM 390 OD1 ASP A 30 3.334 1.327 -3.636 1.00 0.00 O ATOM 391 OD2 ASP A 30 2.967 2.641 -1.868 1.00 0.00 O ATOM 0 H ASP A 30 0.745 3.478 -0.991 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.287 0.809 -1.018 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.001 -0.168 -1.637 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.988 0.390 -2.954 1.00 0.00 H new ATOM 396 N TYR A 31 0.748 0.807 1.245 1.00 0.00 N ATOM 397 CA TYR A 31 1.317 0.782 2.581 1.00 0.00 C ATOM 398 C TYR A 31 1.818 -0.619 2.939 1.00 0.00 C ATOM 399 O TYR A 31 1.202 -1.616 2.565 1.00 0.00 O ATOM 400 CB TYR A 31 0.178 1.161 3.532 1.00 0.00 C ATOM 401 CG TYR A 31 -0.161 0.080 4.559 1.00 0.00 C ATOM 402 CD1 TYR A 31 0.495 0.052 5.773 1.00 0.00 C ATOM 403 CD2 TYR A 31 -1.123 -0.867 4.273 1.00 0.00 C ATOM 404 CE1 TYR A 31 0.176 -0.966 6.741 1.00 0.00 C ATOM 405 CE2 TYR A 31 -1.442 -1.885 5.240 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.776 -1.884 6.426 1.00 0.00 C ATOM 407 OH TYR A 31 -1.079 -2.846 7.340 1.00 0.00 O ATOM 0 H TYR A 31 -0.130 0.298 1.146 1.00 0.00 H new ATOM 0 HA TYR A 31 2.164 1.464 2.649 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.448 2.076 4.059 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.713 1.382 2.945 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.248 0.793 5.997 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.637 -0.845 3.323 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.681 -0.999 7.695 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.193 -2.632 5.029 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.777 -3.432 6.979 1.00 0.00 H new ATOM 416 N CYS A 32 2.930 -0.650 3.658 1.00 0.00 N ATOM 417 CA CYS A 32 3.520 -1.911 4.071 1.00 0.00 C ATOM 418 C CYS A 32 2.438 -2.746 4.759 1.00 0.00 C ATOM 419 O CYS A 32 1.768 -2.267 5.673 1.00 0.00 O ATOM 420 CB CYS A 32 4.737 -1.698 4.973 1.00 0.00 C ATOM 421 SG CYS A 32 4.534 -0.396 6.242 1.00 0.00 S ATOM 0 H CYS A 32 3.438 0.179 3.965 1.00 0.00 H new ATOM 0 HA CYS A 32 3.888 -2.446 3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.971 -2.638 5.472 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.595 -1.447 4.349 1.00 0.00 H new ATOM 425 N ASN A 33 2.303 -3.979 4.296 1.00 0.00 N ATOM 426 CA ASN A 33 1.314 -4.885 4.856 1.00 0.00 C ATOM 427 C ASN A 33 2.021 -5.950 5.695 1.00 0.00 C ATOM 428 O ASN A 33 1.472 -7.024 5.933 1.00 0.00 O ATOM 429 CB ASN A 33 0.531 -5.597 3.751 1.00 0.00 C ATOM 430 CG ASN A 33 1.471 -6.370 2.823 1.00 0.00 C ATOM 431 OD1 ASN A 33 2.671 -6.441 3.033 1.00 0.00 O ATOM 432 ND2 ASN A 33 0.861 -6.943 1.790 1.00 0.00 N ATOM 0 H ASN A 33 2.862 -4.373 3.539 1.00 0.00 H new ATOM 0 HA ASN A 33 0.626 -4.298 5.465 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.191 -6.282 4.196 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.036 -4.867 3.174 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.401 -7.482 1.113 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.147 -6.844 1.674 1.00 0.00 H new ATOM 438 N GLY A 34 3.231 -5.615 6.120 1.00 0.00 N ATOM 439 CA GLY A 34 4.019 -6.530 6.928 1.00 0.00 C ATOM 440 C GLY A 34 4.375 -7.791 6.139 1.00 0.00 C ATOM 441 O GLY A 34 4.655 -8.836 6.725 1.00 0.00 O ATOM 0 H GLY A 34 3.684 -4.723 5.920 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.932 -6.034 7.259 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.461 -6.803 7.824 1.00 0.00 H new ATOM 445 N LYS A 35 4.353 -7.653 4.822 1.00 0.00 N ATOM 446 CA LYS A 35 4.670 -8.768 3.946 1.00 0.00 C ATOM 447 C LYS A 35 5.393 -8.246 2.703 1.00 0.00 C ATOM 448 O LYS A 35 6.426 -8.785 2.309 1.00 0.00 O ATOM 449 CB LYS A 35 3.409 -9.576 3.630 1.00 0.00 C ATOM 450 CG LYS A 35 3.184 -9.672 2.120 1.00 0.00 C ATOM 451 CD LYS A 35 2.075 -10.673 1.794 1.00 0.00 C ATOM 452 CE LYS A 35 0.796 -10.347 2.567 1.00 0.00 C ATOM 453 NZ LYS A 35 -0.258 -11.343 2.272 1.00 0.00 N ATOM 0 H LYS A 35 4.120 -6.785 4.340 1.00 0.00 H new ATOM 0 HA LYS A 35 5.349 -9.461 4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.499 -10.577 4.052 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.545 -9.107 4.101 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.921 -8.691 1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.109 -9.976 1.629 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.871 -10.658 0.723 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.406 -11.681 2.042 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.004 -10.335 3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.447 -9.350 2.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.119 -11.106 2.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.468 -11.335 1.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.071 -12.290 2.550 1.00 0.00 H new ATOM 462 N THR A 36 4.822 -7.202 2.120 1.00 0.00 N ATOM 463 CA THR A 36 5.399 -6.601 0.930 1.00 0.00 C ATOM 464 C THR A 36 4.965 -5.139 0.807 1.00 0.00 C ATOM 465 O THR A 36 3.995 -4.720 1.436 1.00 0.00 O ATOM 466 CB THR A 36 4.999 -7.456 -0.274 1.00 0.00 C ATOM 467 OG1 THR A 36 5.593 -8.725 -0.010 1.00 0.00 O ATOM 468 CG2 THR A 36 5.668 -6.994 -1.570 1.00 0.00 C ATOM 0 H THR A 36 3.966 -6.757 2.450 1.00 0.00 H new ATOM 0 HA THR A 36 6.487 -6.581 0.986 1.00 0.00 H new ATOM 0 HB THR A 36 3.916 -7.428 -0.395 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.386 -8.604 0.553 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.350 -7.635 -2.392 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.381 -5.964 -1.781 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.751 -7.054 -1.462 1.00 0.00 H new ATOM 476 N CYS A 37 5.706 -4.402 -0.008 1.00 0.00 N ATOM 477 CA CYS A 37 5.411 -2.995 -0.221 1.00 0.00 C ATOM 478 C CYS A 37 4.969 -2.813 -1.675 1.00 0.00 C ATOM 479 O CYS A 37 5.693 -2.228 -2.478 1.00 0.00 O ATOM 480 CB CYS A 37 6.607 -2.106 0.127 1.00 0.00 C ATOM 481 SG CYS A 37 7.646 -1.624 -1.299 1.00 0.00 S ATOM 0 H CYS A 37 6.510 -4.753 -0.529 1.00 0.00 H new ATOM 0 HA CYS A 37 4.606 -2.685 0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.240 -1.202 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.231 -2.628 0.853 1.00 0.00 H new ATOM 0 HG CYS A 37 8.901 -1.764 -0.989 1.00 0.00 H new ATOM 485 N ASP A 38 3.783 -3.325 -1.968 1.00 0.00 N ATOM 486 CA ASP A 38 3.236 -3.226 -3.310 1.00 0.00 C ATOM 487 C ASP A 38 1.723 -3.009 -3.225 1.00 0.00 C ATOM 488 O ASP A 38 0.945 -3.876 -3.619 1.00 0.00 O ATOM 489 CB ASP A 38 3.485 -4.509 -4.103 1.00 0.00 C ATOM 490 CG ASP A 38 2.744 -5.744 -3.586 1.00 0.00 C ATOM 491 OD1 ASP A 38 2.442 -5.853 -2.389 1.00 0.00 O ATOM 492 OD2 ASP A 38 2.469 -6.629 -4.483 1.00 0.00 O ATOM 0 H ASP A 38 3.185 -3.810 -1.299 1.00 0.00 H new ATOM 0 HA ASP A 38 3.725 -2.391 -3.812 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.196 -4.339 -5.140 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.555 -4.718 -4.100 1.00 0.00 H new ATOM 497 N CYS A 39 1.352 -1.847 -2.708 1.00 0.00 N ATOM 498 CA CYS A 39 -0.053 -1.506 -2.566 1.00 0.00 C ATOM 499 C CYS A 39 -0.649 -2.375 -1.457 1.00 0.00 C ATOM 500 O CYS A 39 -1.819 -2.751 -1.518 1.00 0.00 O ATOM 501 CB CYS A 39 -0.811 -1.666 -3.885 1.00 0.00 C ATOM 502 SG CYS A 39 -1.716 -3.247 -4.063 1.00 0.00 S ATOM 0 H CYS A 39 2.000 -1.130 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.148 -0.455 -2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.521 -0.844 -3.982 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.103 -1.574 -4.708 1.00 0.00 H new ATOM 506 N PRO A 40 0.204 -2.676 -0.441 1.00 0.00 N ATOM 507 CA PRO A 40 -0.226 -3.494 0.680 1.00 0.00 C ATOM 508 C PRO A 40 -1.125 -2.696 1.626 1.00 0.00 C ATOM 509 O PRO A 40 -0.854 -2.616 2.824 1.00 0.00 O ATOM 510 CB PRO A 40 1.061 -3.966 1.339 1.00 0.00 C ATOM 511 CG PRO A 40 2.149 -3.025 0.849 1.00 0.00 C ATOM 512 CD PRO A 40 1.596 -2.248 -0.335 1.00 0.00 C ATOM 0 HA PRO A 40 -0.835 -4.344 0.372 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.978 -3.935 2.425 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.284 -4.997 1.066 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.451 -2.344 1.645 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.036 -3.587 0.556 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.668 -1.173 -0.172 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.149 -2.470 -1.248 1.00 0.00 H new ATOM 517 N ARG A 41 -2.176 -2.128 1.054 1.00 0.00 N ATOM 518 CA ARG A 41 -3.116 -1.340 1.833 1.00 0.00 C ATOM 519 C ARG A 41 -4.282 -0.883 0.952 1.00 0.00 C ATOM 520 O ARG A 41 -4.489 0.314 0.764 1.00 0.00 O ATOM 521 CB ARG A 41 -2.436 -0.113 2.442 1.00 0.00 C ATOM 522 CG ARG A 41 -3.382 0.624 3.391 1.00 0.00 C ATOM 523 CD ARG A 41 -2.609 1.280 4.538 1.00 0.00 C ATOM 524 NE ARG A 41 -3.544 1.997 5.433 1.00 0.00 N ATOM 525 CZ ARG A 41 -3.931 1.541 6.643 1.00 0.00 C ATOM 526 NH1 ARG A 41 -3.468 0.364 7.112 1.00 0.00 N ATOM 527 NH2 ARG A 41 -4.771 2.265 7.361 1.00 0.00 N ATOM 0 H ARG A 41 -2.398 -2.198 0.061 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.489 -1.971 2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.540 -0.420 2.982 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.115 0.561 1.648 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.936 1.384 2.840 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.115 -0.075 3.795 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.063 0.522 5.100 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.870 1.975 4.139 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.919 2.891 5.116 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.820 -0.189 6.551 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.766 0.027 8.028 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.117 3.154 6.999 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.074 1.935 8.278 1.00 0.00 H new ATOM 537 N ASN A 42 -5.010 -1.862 0.437 1.00 0.00 N ATOM 538 CA ASN A 42 -6.150 -1.576 -0.419 1.00 0.00 C ATOM 539 C ASN A 42 -7.345 -2.419 0.031 1.00 0.00 C ATOM 540 O ASN A 42 -7.958 -3.114 -0.778 1.00 0.00 O ATOM 541 CB ASN A 42 -5.846 -1.927 -1.877 1.00 0.00 C ATOM 542 CG ASN A 42 -5.155 -3.287 -1.981 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.254 -3.511 -1.026 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -5.419 -4.081 -2.868 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.833 -2.854 0.595 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.370 -0.511 -0.343 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.772 -1.941 -2.452 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.210 -1.158 -2.315 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.121 -3.847 -3.570 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.938 -4.979 -2.908 1.00 0.00 H new ATOM 550 N PRO A 43 -7.648 -2.327 1.353 1.00 0.00 N ATOM 551 CA PRO A 43 -8.759 -3.073 1.920 1.00 0.00 C ATOM 552 C PRO A 43 -10.097 -2.441 1.533 1.00 0.00 C ATOM 553 O PRO A 43 -11.031 -2.419 2.334 1.00 0.00 O ATOM 554 CB PRO A 43 -8.510 -3.070 3.418 1.00 0.00 C ATOM 555 CG PRO A 43 -7.531 -1.936 3.677 1.00 0.00 C ATOM 556 CD PRO A 43 -6.944 -1.515 2.340 1.00 0.00 C ATOM 0 HA PRO A 43 -8.818 -4.094 1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.439 -2.917 3.968 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.098 -4.024 3.747 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.037 -1.096 4.154 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.742 -2.260 4.356 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.096 -0.451 2.158 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.869 -1.694 2.306 1.00 0.00 H new ATOM 561 N HIS A 44 -10.148 -1.942 0.308 1.00 0.00 N ATOM 562 CA HIS A 44 -11.357 -1.311 -0.194 1.00 0.00 C ATOM 563 C HIS A 44 -12.215 -2.351 -0.920 1.00 0.00 C ATOM 564 O HIS A 44 -12.410 -3.458 -0.421 1.00 0.00 O ATOM 565 CB HIS A 44 -11.016 -0.106 -1.073 1.00 0.00 C ATOM 566 CG HIS A 44 -9.804 0.667 -0.611 1.00 0.00 C ATOM 567 ND1 HIS A 44 -8.926 0.185 0.344 1.00 0.00 N ATOM 568 CD2 HIS A 44 -9.332 1.891 -0.985 1.00 0.00 C ATOM 569 CE1 HIS A 44 -7.974 1.087 0.530 1.00 0.00 C ATOM 570 NE2 HIS A 44 -8.228 2.144 -0.294 1.00 0.00 N ATOM 0 H HIS A 44 -9.371 -1.961 -0.353 1.00 0.00 H new ATOM 0 HA HIS A 44 -11.943 -0.925 0.640 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -10.848 -0.450 -2.094 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.874 0.566 -1.100 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -8.999 -0.712 0.823 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.781 2.544 -1.719 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.143 1.001 1.214 1.00 0.00 H new ATOM 577 N LYS A 45 -12.705 -1.956 -2.086 1.00 0.00 N ATOM 578 CA LYS A 45 -13.537 -2.839 -2.885 1.00 0.00 C ATOM 579 C LYS A 45 -13.271 -4.290 -2.479 1.00 0.00 C ATOM 580 O LYS A 45 -14.015 -4.862 -1.684 1.00 0.00 O ATOM 581 CB LYS A 45 -13.327 -2.569 -4.376 1.00 0.00 C ATOM 582 CG LYS A 45 -13.982 -1.251 -4.793 1.00 0.00 C ATOM 583 CD LYS A 45 -15.500 -1.406 -4.913 1.00 0.00 C ATOM 584 CE LYS A 45 -15.900 -1.784 -6.340 1.00 0.00 C ATOM 585 NZ LYS A 45 -16.914 -2.861 -6.327 1.00 0.00 N ATOM 0 H LYS A 45 -12.542 -1.037 -2.496 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.592 -2.643 -2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.260 -2.534 -4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.746 -3.388 -4.960 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.749 -0.478 -4.061 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.570 -0.922 -5.747 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.847 -2.172 -4.219 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.988 -0.474 -4.629 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -16.296 -0.910 -6.856 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.021 -2.111 -6.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -17.174 -3.105 -7.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -16.523 -3.700 -5.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -17.759 -2.536 -5.815 1.00 0.00 H new ATOM 594 N GLY A 46 -12.207 -4.843 -3.043 1.00 0.00 N ATOM 595 CA GLY A 46 -11.833 -6.215 -2.749 1.00 0.00 C ATOM 596 C GLY A 46 -10.315 -6.355 -2.619 1.00 0.00 C ATOM 597 O GLY A 46 -9.791 -7.468 -2.578 1.00 0.00 O ATOM 0 H GLY A 46 -11.592 -4.365 -3.702 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.312 -6.536 -1.824 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.196 -6.872 -3.540 1.00 0.00 H new ATOM 601 N PRO A 47 -9.634 -5.180 -2.557 1.00 0.00 N ATOM 602 CA PRO A 47 -8.186 -5.160 -2.433 1.00 0.00 C ATOM 603 C PRO A 47 -7.753 -5.527 -1.011 1.00 0.00 C ATOM 604 O PRO A 47 -8.545 -6.057 -0.234 1.00 0.00 O ATOM 605 CB PRO A 47 -7.776 -3.753 -2.834 1.00 0.00 C ATOM 606 CG PRO A 47 -9.032 -2.903 -2.720 1.00 0.00 C ATOM 607 CD PRO A 47 -10.221 -3.843 -2.603 1.00 0.00 C ATOM 0 HA PRO A 47 -7.699 -5.899 -3.069 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.988 -3.375 -2.182 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.384 -3.736 -3.851 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.974 -2.251 -1.849 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.138 -2.260 -3.593 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.803 -3.635 -1.705 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.896 -3.736 -3.452 1.00 0.00 H new ATOM 612 N ALA A 48 -6.497 -5.229 -0.715 1.00 0.00 N ATOM 613 CA ALA A 48 -5.949 -5.520 0.599 1.00 0.00 C ATOM 614 C ALA A 48 -4.626 -6.275 0.440 1.00 0.00 C ATOM 615 O ALA A 48 -4.618 -7.498 0.313 1.00 0.00 O ATOM 616 CB ALA A 48 -6.974 -6.308 1.418 1.00 0.00 C ATOM 0 H ALA A 48 -5.843 -4.789 -1.362 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.740 -4.597 1.140 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.562 -6.526 2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.884 -5.718 1.527 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.207 -7.242 0.907 1.00 0.00 H new ATOM 622 N THR A 49 -3.542 -5.514 0.452 1.00 0.00 N ATOM 623 CA THR A 49 -2.219 -6.095 0.311 1.00 0.00 C ATOM 624 C THR A 49 -1.356 -5.760 1.529 1.00 0.00 C ATOM 625 O THR A 49 -1.757 -6.011 2.665 1.00 0.00 O ATOM 626 CB THR A 49 -1.624 -5.601 -1.009 1.00 0.00 C ATOM 627 OG1 THR A 49 -2.291 -6.373 -2.003 1.00 0.00 O ATOM 628 CG2 THR A 49 -0.151 -5.983 -1.168 1.00 0.00 C ATOM 0 H THR A 49 -3.553 -4.500 0.557 1.00 0.00 H new ATOM 0 HA THR A 49 -2.267 -7.183 0.276 1.00 0.00 H new ATOM 0 HB THR A 49 -1.727 -4.517 -1.068 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.966 -6.115 -2.891 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.221 -5.608 -2.121 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.428 -5.545 -0.355 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.052 -7.068 -1.141 1.00 0.00 H new TER 636 THR A 49