USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 396 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 51 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -6.53! C(o=-8.8!,f=-6.5!) USER MOD Single : A 1 LEU N :NH3+ 162:sc= -0.549 (180deg=-1.21) USER MOD Single : A 5 SER OG : rot 180:sc= -2.73! USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.847 USER MOD Single : A 26 SER OG : rot 180:sc= -0.289 USER MOD Single : A 28 ASN : amide:sc= -2.75 K(o=-2.8,f=-4.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.934 USER MOD Single : A 31 TYR OH : rot -6:sc= -1.14 USER MOD Single : A 33 ASN : amide:sc= -0.901 K(o=-0.9,f=-4!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 39 ASN :FLIP amide:sc= -0.448 F(o=-2.4,f=-0.45) USER MOD Single : A 44 SER OG : rot -46:sc= -0.218 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.962 F(o=-2.2,f=-0.96) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -36:sc= 0.129 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.645 13.377 5.500 1.00 0.00 N ATOM 2 CA LEU A 1 3.886 14.355 4.700 1.00 0.00 C ATOM 3 C LEU A 1 4.322 14.280 3.245 1.00 0.00 C ATOM 4 O LEU A 1 4.664 15.289 2.629 1.00 0.00 O ATOM 5 CB LEU A 1 4.086 15.729 5.350 1.00 0.00 C ATOM 6 CG LEU A 1 5.477 16.335 5.271 1.00 0.00 C ATOM 7 CD1 LEU A 1 5.409 17.851 5.162 1.00 0.00 C ATOM 8 CD2 LEU A 1 6.255 15.933 6.521 1.00 0.00 C ATOM 0 H1 LEU A 1 4.580 13.627 6.507 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.249 12.426 5.353 1.00 0.00 H new ATOM 0 H3 LEU A 1 5.642 13.386 5.205 1.00 0.00 H new ATOM 0 HA LEU A 1 2.817 14.145 4.689 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.386 16.426 4.889 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.811 15.649 6.402 1.00 0.00 H new ATOM 0 HG LEU A 1 5.980 15.962 4.379 1.00 0.00 H new ATOM 0 HD11 LEU A 1 6.419 18.257 5.107 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.857 18.127 4.263 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.902 18.256 6.038 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.257 16.361 6.479 1.00 0.00 H new ATOM 0 HD22 LEU A 1 5.738 16.304 7.406 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.326 14.847 6.572 1.00 0.00 H new ATOM 22 N ALA A 2 4.166 13.094 2.661 1.00 0.00 N ATOM 23 CA ALA A 2 4.351 12.923 1.225 1.00 0.00 C ATOM 24 C ALA A 2 3.276 13.688 0.460 1.00 0.00 C ATOM 25 O ALA A 2 2.438 14.367 1.054 1.00 0.00 O ATOM 26 CB ALA A 2 4.334 11.441 0.863 1.00 0.00 C ATOM 0 H ALA A 2 3.913 12.241 3.159 1.00 0.00 H new ATOM 0 HA ALA A 2 5.322 13.329 0.942 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.473 11.327 -0.212 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.139 10.929 1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.377 11.007 1.153 1.00 0.00 H new ATOM 32 N ALA A 3 3.479 13.786 -0.852 1.00 0.00 N ATOM 33 CA ALA A 3 2.618 14.597 -1.700 1.00 0.00 C ATOM 34 C ALA A 3 1.736 13.700 -2.570 1.00 0.00 C ATOM 35 O ALA A 3 2.173 13.246 -3.634 1.00 0.00 O ATOM 36 CB ALA A 3 3.454 15.539 -2.560 1.00 0.00 C ATOM 0 H ALA A 3 4.234 13.312 -1.348 1.00 0.00 H new ATOM 0 HA ALA A 3 1.970 15.203 -1.067 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.796 16.139 -3.188 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.039 16.196 -1.917 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.126 14.956 -3.190 1.00 0.00 H new ATOM 42 N VAL A 4 0.732 13.110 -1.918 1.00 0.00 N ATOM 43 CA VAL A 4 -0.153 12.163 -2.573 1.00 0.00 C ATOM 44 C VAL A 4 0.620 10.976 -3.129 1.00 0.00 C ATOM 45 O VAL A 4 0.304 10.449 -4.195 1.00 0.00 O ATOM 46 CB VAL A 4 -1.050 12.871 -3.608 1.00 0.00 C ATOM 47 CG1 VAL A 4 -0.319 13.202 -4.902 1.00 0.00 C ATOM 48 CG2 VAL A 4 -2.316 12.076 -3.889 1.00 0.00 C ATOM 0 H VAL A 4 0.517 13.276 -0.935 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.832 11.743 -1.831 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.335 13.821 -3.156 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.003 13.699 -5.590 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.521 13.862 -4.687 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.049 12.283 -5.357 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.923 12.606 -4.623 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.050 11.094 -4.280 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.884 11.958 -2.966 1.00 0.00 H new ATOM 58 N SER A 5 1.756 10.691 -2.494 1.00 0.00 N ATOM 59 CA SER A 5 2.606 9.590 -2.917 1.00 0.00 C ATOM 60 C SER A 5 2.529 8.441 -1.915 1.00 0.00 C ATOM 61 O SER A 5 1.642 8.412 -1.059 1.00 0.00 O ATOM 62 CB SER A 5 4.046 10.040 -3.129 1.00 0.00 C ATOM 63 OG SER A 5 4.427 11.020 -2.180 1.00 0.00 O ATOM 0 H SER A 5 2.105 11.209 -1.687 1.00 0.00 H new ATOM 0 HA SER A 5 2.237 9.233 -3.879 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.712 9.180 -3.054 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.158 10.443 -4.135 1.00 0.00 H new ATOM 0 HG SER A 5 5.356 11.287 -2.341 1.00 0.00 H new ATOM 69 N VAL A 6 3.266 7.376 -2.220 1.00 0.00 N ATOM 70 CA VAL A 6 3.158 6.130 -1.477 1.00 0.00 C ATOM 71 C VAL A 6 4.551 5.525 -1.259 1.00 0.00 C ATOM 72 O VAL A 6 5.503 5.912 -1.944 1.00 0.00 O ATOM 73 CB VAL A 6 2.176 5.166 -2.167 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.099 3.809 -1.476 1.00 0.00 C ATOM 75 CG2 VAL A 6 0.791 5.778 -2.310 1.00 0.00 C ATOM 0 H VAL A 6 3.946 7.354 -2.980 1.00 0.00 H new ATOM 0 HA VAL A 6 2.742 6.328 -0.489 1.00 0.00 H new ATOM 0 HB VAL A 6 2.576 4.994 -3.166 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.392 3.171 -2.006 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.084 3.342 -1.481 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.766 3.943 -0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.128 5.066 -2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.396 6.020 -1.323 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.855 6.687 -2.908 1.00 0.00 H new ATOM 85 N ASP A 7 4.714 4.885 -0.104 1.00 0.00 N ATOM 86 CA ASP A 7 6.041 4.699 0.487 1.00 0.00 C ATOM 87 C ASP A 7 6.220 3.247 0.921 1.00 0.00 C ATOM 88 O ASP A 7 5.616 2.808 1.903 1.00 0.00 O ATOM 89 CB ASP A 7 6.300 5.723 1.588 1.00 0.00 C ATOM 90 CG ASP A 7 5.734 7.097 1.276 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.478 7.867 0.632 1.00 0.00 O ATOM 92 OD2 ASP A 7 4.581 7.398 1.616 1.00 0.00 O ATOM 0 H ASP A 7 3.949 4.487 0.441 1.00 0.00 H new ATOM 0 HA ASP A 7 6.810 4.890 -0.262 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.865 5.362 2.520 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.375 5.809 1.750 1.00 0.00 H new ATOM 97 N CYS A 8 6.822 2.455 0.037 1.00 0.00 N ATOM 98 CA CYS A 8 6.722 0.999 0.122 1.00 0.00 C ATOM 99 C CYS A 8 8.096 0.367 -0.050 1.00 0.00 C ATOM 100 O CYS A 8 8.234 -0.730 -0.586 1.00 0.00 O ATOM 101 CB CYS A 8 5.719 0.461 -0.897 1.00 0.00 C ATOM 102 SG CYS A 8 4.063 1.173 -0.767 1.00 0.00 S ATOM 0 H CYS A 8 7.383 2.795 -0.744 1.00 0.00 H new ATOM 0 HA CYS A 8 6.351 0.729 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.103 0.648 -1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.646 -0.620 -0.780 1.00 0.00 H new ATOM 107 N SER A 9 9.109 1.057 0.470 1.00 0.00 N ATOM 108 CA SER A 9 10.463 0.517 0.483 1.00 0.00 C ATOM 109 C SER A 9 10.683 -0.330 1.735 1.00 0.00 C ATOM 110 O SER A 9 11.303 0.110 2.703 1.00 0.00 O ATOM 111 CB SER A 9 11.507 1.614 0.354 1.00 0.00 C ATOM 112 OG SER A 9 12.666 1.153 -0.320 1.00 0.00 O ATOM 0 H SER A 9 9.017 1.984 0.885 1.00 0.00 H new ATOM 0 HA SER A 9 10.580 -0.128 -0.388 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.083 2.460 -0.187 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.781 1.975 1.345 1.00 0.00 H new ATOM 0 HG SER A 9 13.317 1.883 -0.388 1.00 0.00 H new ATOM 118 N GLU A 10 9.875 -1.390 1.827 1.00 0.00 N ATOM 119 CA GLU A 10 9.875 -2.246 3.005 1.00 0.00 C ATOM 120 C GLU A 10 8.978 -3.468 2.747 1.00 0.00 C ATOM 121 O GLU A 10 9.404 -4.602 2.999 1.00 0.00 O ATOM 122 CB GLU A 10 9.354 -1.427 4.188 1.00 0.00 C ATOM 123 CG GLU A 10 9.706 -1.651 5.545 1.00 0.00 C ATOM 124 CD GLU A 10 10.346 -2.964 5.879 1.00 0.00 C ATOM 125 OE1 GLU A 10 11.433 -3.322 5.461 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.668 -3.625 6.696 1.00 0.00 O ATOM 0 H GLU A 10 9.217 -1.671 1.100 1.00 0.00 H new ATOM 0 HA GLU A 10 10.881 -2.603 3.227 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.618 -0.391 3.976 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.267 -1.494 4.144 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.385 -0.856 5.853 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.804 -1.552 6.149 1.00 0.00 H new ATOM 133 N TYR A 11 8.033 -3.265 1.829 1.00 0.00 N ATOM 134 CA TYR A 11 7.347 -4.355 1.154 1.00 0.00 C ATOM 135 C TYR A 11 8.353 -5.257 0.429 1.00 0.00 C ATOM 136 O TYR A 11 9.449 -4.797 0.087 1.00 0.00 O ATOM 137 CB TYR A 11 6.306 -3.800 0.154 1.00 0.00 C ATOM 138 CG TYR A 11 5.145 -3.085 0.808 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.325 -1.814 1.360 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.930 -3.733 1.040 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.289 -1.156 2.014 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.884 -3.094 1.704 1.00 0.00 C ATOM 143 CZ TYR A 11 3.071 -1.800 2.187 1.00 0.00 C ATOM 144 OH TYR A 11 2.083 -1.132 2.855 1.00 0.00 O ATOM 0 H TYR A 11 7.725 -2.338 1.536 1.00 0.00 H new ATOM 0 HA TYR A 11 6.826 -4.951 1.904 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.804 -3.112 -0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.920 -4.623 -0.447 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.288 -1.333 1.277 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.798 -4.749 0.698 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.431 -0.152 2.385 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.938 -3.597 1.843 1.00 0.00 H new ATOM 0 HH TYR A 11 1.283 -1.696 2.905 1.00 0.00 H new ATOM 154 N PRO A 12 7.980 -6.494 0.092 1.00 0.00 N ATOM 155 CA PRO A 12 6.596 -6.970 0.190 1.00 0.00 C ATOM 156 C PRO A 12 6.354 -7.532 1.580 1.00 0.00 C ATOM 157 O PRO A 12 7.279 -7.684 2.380 1.00 0.00 O ATOM 158 CB PRO A 12 6.613 -7.877 -1.037 1.00 0.00 C ATOM 159 CG PRO A 12 8.070 -8.213 -1.310 1.00 0.00 C ATOM 160 CD PRO A 12 8.922 -7.490 -0.280 1.00 0.00 C ATOM 0 HA PRO A 12 5.748 -6.287 0.143 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.034 -8.783 -0.857 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.164 -7.377 -1.895 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.230 -9.289 -1.249 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.349 -7.906 -2.318 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.216 -8.129 0.553 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.837 -7.074 -0.701 1.00 0.00 H new ATOM 168 N LYS A 13 5.078 -7.716 1.911 1.00 0.00 N ATOM 169 CA LYS A 13 4.684 -8.060 3.271 1.00 0.00 C ATOM 170 C LYS A 13 3.633 -9.164 3.253 1.00 0.00 C ATOM 171 O LYS A 13 2.429 -8.891 3.182 1.00 0.00 O ATOM 172 CB LYS A 13 4.133 -6.844 4.022 1.00 0.00 C ATOM 173 CG LYS A 13 5.199 -6.051 4.779 1.00 0.00 C ATOM 174 CD LYS A 13 4.833 -4.593 4.973 1.00 0.00 C ATOM 175 CE LYS A 13 5.477 -3.942 6.128 1.00 0.00 C ATOM 176 NZ LYS A 13 4.543 -3.088 6.873 1.00 0.00 N ATOM 0 H LYS A 13 4.301 -7.632 1.255 1.00 0.00 H new ATOM 0 HA LYS A 13 5.575 -8.410 3.792 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.639 -6.183 3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.373 -7.178 4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.361 -6.511 5.754 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.142 -6.113 4.237 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.098 -4.043 4.070 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.752 -4.517 5.087 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.881 -4.704 6.794 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.319 -3.342 5.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.038 -2.650 7.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.177 -2.344 6.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.752 -3.664 7.226 1.00 0.00 H new ATOM 190 N PRO A 14 4.033 -10.451 3.434 1.00 0.00 N ATOM 191 CA PRO A 14 3.095 -11.565 3.533 1.00 0.00 C ATOM 192 C PRO A 14 2.019 -11.280 4.583 1.00 0.00 C ATOM 193 O PRO A 14 0.856 -11.642 4.397 1.00 0.00 O ATOM 194 CB PRO A 14 4.082 -12.705 3.778 1.00 0.00 C ATOM 195 CG PRO A 14 5.474 -12.130 3.584 1.00 0.00 C ATOM 196 CD PRO A 14 5.311 -10.812 2.857 1.00 0.00 C ATOM 0 HA PRO A 14 2.454 -11.788 2.680 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.967 -13.107 4.785 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.903 -13.527 3.085 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.967 -11.982 4.545 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.097 -12.814 3.008 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.102 -10.096 3.082 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.278 -10.920 1.773 1.00 0.00 H new ATOM 204 N ALA A 15 2.347 -10.354 5.482 1.00 0.00 N ATOM 205 CA ALA A 15 1.349 -9.744 6.353 1.00 0.00 C ATOM 206 C ALA A 15 0.524 -8.723 5.580 1.00 0.00 C ATOM 207 O ALA A 15 0.793 -7.524 5.614 1.00 0.00 O ATOM 208 CB ALA A 15 2.025 -9.109 7.564 1.00 0.00 C ATOM 0 H ALA A 15 3.297 -10.011 5.625 1.00 0.00 H new ATOM 0 HA ALA A 15 0.671 -10.518 6.713 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.270 -8.657 8.207 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.565 -9.874 8.122 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.724 -8.342 7.230 1.00 0.00 H new ATOM 214 N CYS A 16 -0.550 -9.205 4.957 1.00 0.00 N ATOM 215 CA CYS A 16 -1.583 -8.318 4.432 1.00 0.00 C ATOM 216 C CYS A 16 -2.887 -8.520 5.205 1.00 0.00 C ATOM 217 O CYS A 16 -2.983 -9.421 6.042 1.00 0.00 O ATOM 218 CB CYS A 16 -1.785 -8.531 2.935 1.00 0.00 C ATOM 219 SG CYS A 16 -0.350 -8.117 1.918 1.00 0.00 S ATOM 0 H CYS A 16 -0.726 -10.198 4.805 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.258 -7.287 4.568 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.048 -9.574 2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.633 -7.930 2.607 1.00 0.00 H new ATOM 224 N THR A 17 -3.946 -7.884 4.710 1.00 0.00 N ATOM 225 CA THR A 17 -5.306 -8.253 5.090 1.00 0.00 C ATOM 226 C THR A 17 -6.173 -8.436 3.852 1.00 0.00 C ATOM 227 O THR A 17 -7.399 -8.408 3.919 1.00 0.00 O ATOM 228 CB THR A 17 -5.943 -7.178 6.069 1.00 0.00 C ATOM 229 OG1 THR A 17 -4.856 -6.533 6.772 1.00 0.00 O ATOM 230 CG2 THR A 17 -7.031 -7.741 6.984 1.00 0.00 C ATOM 0 H THR A 17 -3.888 -7.112 4.046 1.00 0.00 H new ATOM 0 HA THR A 17 -5.260 -9.202 5.625 1.00 0.00 H new ATOM 0 HB THR A 17 -6.490 -6.435 5.489 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.217 -5.860 7.386 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.417 -6.946 7.622 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.842 -8.146 6.379 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.611 -8.533 7.604 1.00 0.00 H new ATOM 238 N LEU A 18 -5.511 -8.665 2.720 1.00 0.00 N ATOM 239 CA LEU A 18 -6.213 -8.994 1.487 1.00 0.00 C ATOM 240 C LEU A 18 -5.226 -9.485 0.430 1.00 0.00 C ATOM 241 O LEU A 18 -5.450 -10.548 -0.168 1.00 0.00 O ATOM 242 CB LEU A 18 -7.018 -7.759 1.055 1.00 0.00 C ATOM 243 CG LEU A 18 -8.532 -7.878 1.090 1.00 0.00 C ATOM 244 CD1 LEU A 18 -9.136 -6.627 0.462 1.00 0.00 C ATOM 245 CD2 LEU A 18 -9.001 -9.118 0.343 1.00 0.00 C ATOM 0 H LEU A 18 -4.495 -8.629 2.633 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.914 -9.816 1.634 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.729 -6.925 1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.722 -7.500 0.039 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.859 -7.972 2.126 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.223 -6.699 0.481 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.821 -5.749 1.025 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.796 -6.537 -0.570 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.089 -9.178 0.384 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.680 -9.059 -0.697 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.571 -10.006 0.806 1.00 0.00 H new ATOM 257 N GLU A 19 -6.650 -3.864 4.393 1.00 0.00 N ATOM 258 CA GLU A 19 -8.014 -4.161 3.921 1.00 0.00 C ATOM 259 C GLU A 19 -8.111 -3.892 2.427 1.00 0.00 C ATOM 260 O GLU A 19 -7.099 -3.752 1.738 1.00 0.00 O ATOM 261 CB GLU A 19 -8.967 -3.270 4.721 1.00 0.00 C ATOM 262 CG GLU A 19 -8.978 -1.851 4.679 1.00 0.00 C ATOM 263 CD GLU A 19 -8.234 -1.127 5.761 1.00 0.00 C ATOM 264 OE1 GLU A 19 -7.421 -1.652 6.501 1.00 0.00 O ATOM 265 OE2 GLU A 19 -8.572 0.073 5.844 1.00 0.00 O ATOM 0 HA GLU A 19 -8.275 -5.208 4.073 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.974 -3.586 4.448 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.821 -3.538 5.767 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.567 -1.538 3.719 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.016 -1.520 4.704 1.00 0.00 H new ATOM 271 N TYR A 20 -9.334 -3.639 1.965 1.00 0.00 N ATOM 272 CA TYR A 20 -9.560 -3.183 0.605 1.00 0.00 C ATOM 273 C TYR A 20 -9.569 -1.648 0.556 1.00 0.00 C ATOM 274 O TYR A 20 -10.371 -1.021 1.259 1.00 0.00 O ATOM 275 CB TYR A 20 -10.881 -3.736 0.032 1.00 0.00 C ATOM 276 CG TYR A 20 -11.154 -3.307 -1.397 1.00 0.00 C ATOM 277 CD1 TYR A 20 -11.517 -1.992 -1.699 1.00 0.00 C ATOM 278 CD2 TYR A 20 -10.821 -4.154 -2.456 1.00 0.00 C ATOM 279 CE1 TYR A 20 -11.581 -1.542 -3.018 1.00 0.00 C ATOM 280 CE2 TYR A 20 -10.910 -3.731 -3.778 1.00 0.00 C ATOM 281 CZ TYR A 20 -11.312 -2.432 -4.056 1.00 0.00 C ATOM 282 OH TYR A 20 -11.467 -2.076 -5.367 1.00 0.00 O ATOM 0 H TYR A 20 -10.184 -3.744 2.519 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.744 -3.561 -0.011 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -10.858 -4.825 0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.706 -3.408 0.664 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.753 -1.310 -0.895 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -10.487 -5.159 -2.244 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.836 -0.515 -3.232 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -10.668 -4.409 -4.583 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.229 -2.833 -5.942 1.00 0.00 H new ATOM 292 N ARG A 21 -9.039 -1.120 -0.547 1.00 0.00 N ATOM 293 CA ARG A 21 -9.412 0.206 -1.033 1.00 0.00 C ATOM 294 C ARG A 21 -8.583 0.548 -2.277 1.00 0.00 C ATOM 295 O ARG A 21 -7.404 0.203 -2.352 1.00 0.00 O ATOM 296 CB ARG A 21 -9.224 1.285 0.034 1.00 0.00 C ATOM 297 CG ARG A 21 -7.877 1.259 0.741 1.00 0.00 C ATOM 298 CD ARG A 21 -7.504 2.602 1.272 1.00 0.00 C ATOM 299 NE ARG A 21 -6.374 3.180 0.556 1.00 0.00 N ATOM 300 CZ ARG A 21 -5.795 4.328 0.911 1.00 0.00 C ATOM 301 NH1 ARG A 21 -6.087 4.929 2.061 1.00 0.00 N ATOM 302 NH2 ARG A 21 -4.862 4.858 0.120 1.00 0.00 N ATOM 0 H ARG A 21 -8.345 -1.595 -1.124 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.472 0.182 -1.286 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.355 2.262 -0.431 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.012 1.179 0.780 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.910 0.541 1.560 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.109 0.916 0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.361 3.272 1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.257 2.517 2.330 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.008 2.683 -0.256 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.768 4.512 2.696 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.630 5.806 2.308 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.599 4.386 -0.745 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.411 5.735 0.380 1.00 0.00 H new ATOM 316 N PRO A 22 -9.216 1.027 -3.359 1.00 0.00 N ATOM 317 CA PRO A 22 -8.654 0.989 -4.714 1.00 0.00 C ATOM 318 C PRO A 22 -7.766 2.202 -4.929 1.00 0.00 C ATOM 319 O PRO A 22 -8.177 3.340 -4.681 1.00 0.00 O ATOM 320 CB PRO A 22 -9.984 0.844 -5.454 1.00 0.00 C ATOM 321 CG PRO A 22 -11.028 1.505 -4.568 1.00 0.00 C ATOM 322 CD PRO A 22 -10.404 1.779 -3.212 1.00 0.00 C ATOM 0 HA PRO A 22 -7.949 0.219 -5.028 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -9.941 1.324 -6.432 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -10.224 -0.206 -5.624 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -11.375 2.434 -5.020 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -11.899 0.858 -4.461 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -10.213 2.839 -3.043 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -11.023 1.431 -2.385 1.00 0.00 H new ATOM 330 N LEU A 23 -6.628 1.985 -5.588 1.00 0.00 N ATOM 331 CA LEU A 23 -5.907 3.073 -6.245 1.00 0.00 C ATOM 332 C LEU A 23 -5.853 2.825 -7.753 1.00 0.00 C ATOM 333 O LEU A 23 -6.348 1.802 -8.233 1.00 0.00 O ATOM 334 CB LEU A 23 -4.523 3.201 -5.591 1.00 0.00 C ATOM 335 CG LEU A 23 -4.403 2.836 -4.126 1.00 0.00 C ATOM 336 CD1 LEU A 23 -3.904 1.404 -3.959 1.00 0.00 C ATOM 337 CD2 LEU A 23 -3.443 3.801 -3.438 1.00 0.00 C ATOM 0 H LEU A 23 -6.188 1.070 -5.681 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.420 4.026 -6.117 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.828 2.576 -6.151 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.190 4.232 -5.709 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.390 2.909 -3.669 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.827 1.167 -2.898 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.604 0.717 -4.434 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.924 1.303 -4.426 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.357 3.538 -2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.462 3.737 -3.910 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.823 4.819 -3.528 1.00 0.00 H new ATOM 349 N CYS A 24 -5.032 3.618 -8.436 1.00 0.00 N ATOM 350 CA CYS A 24 -4.518 3.219 -9.755 1.00 0.00 C ATOM 351 C CYS A 24 -2.998 3.150 -9.706 1.00 0.00 C ATOM 352 O CYS A 24 -2.323 4.132 -9.409 1.00 0.00 O ATOM 353 CB CYS A 24 -5.021 4.162 -10.840 1.00 0.00 C ATOM 354 SG CYS A 24 -4.723 3.601 -12.534 1.00 0.00 S ATOM 0 H CYS A 24 -4.709 4.529 -8.110 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.892 2.227 -10.009 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.092 4.310 -10.705 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.546 5.134 -10.706 1.00 0.00 H new ATOM 359 N GLY A 25 -2.468 1.953 -9.956 1.00 0.00 N ATOM 360 CA GLY A 25 -1.033 1.805 -10.182 1.00 0.00 C ATOM 361 C GLY A 25 -0.709 2.042 -11.655 1.00 0.00 C ATOM 362 O GLY A 25 -1.575 1.894 -12.521 1.00 0.00 O ATOM 0 H GLY A 25 -3.002 1.085 -10.006 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.484 2.514 -9.562 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.711 0.806 -9.886 1.00 0.00 H new ATOM 366 N SER A 26 0.447 2.657 -11.893 1.00 0.00 N ATOM 367 CA SER A 26 0.747 3.243 -13.195 1.00 0.00 C ATOM 368 C SER A 26 1.573 2.274 -14.034 1.00 0.00 C ATOM 369 O SER A 26 2.363 2.690 -14.886 1.00 0.00 O ATOM 370 CB SER A 26 1.442 4.590 -13.050 1.00 0.00 C ATOM 371 OG SER A 26 0.852 5.570 -13.886 1.00 0.00 O ATOM 0 H SER A 26 1.190 2.762 -11.202 1.00 0.00 H new ATOM 0 HA SER A 26 -0.194 3.424 -13.714 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.391 4.917 -12.012 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.498 4.485 -13.300 1.00 0.00 H new ATOM 0 HG SER A 26 1.319 6.424 -13.769 1.00 0.00 H new ATOM 377 N ASP A 27 1.214 0.996 -13.947 1.00 0.00 N ATOM 378 CA ASP A 27 1.719 -0.001 -14.889 1.00 0.00 C ATOM 379 C ASP A 27 0.678 -0.274 -15.967 1.00 0.00 C ATOM 380 O ASP A 27 1.003 -0.489 -17.132 1.00 0.00 O ATOM 381 CB ASP A 27 2.217 -1.248 -14.162 1.00 0.00 C ATOM 382 CG ASP A 27 1.109 -2.009 -13.455 1.00 0.00 C ATOM 383 OD1 ASP A 27 0.117 -1.411 -13.010 1.00 0.00 O ATOM 384 OD2 ASP A 27 1.175 -3.257 -13.514 1.00 0.00 O ATOM 0 H ASP A 27 0.579 0.627 -13.239 1.00 0.00 H new ATOM 0 HA ASP A 27 2.596 0.391 -15.404 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.703 -1.909 -14.879 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.973 -0.958 -13.432 1.00 0.00 H new ATOM 389 N ASN A 28 -0.566 -0.448 -15.516 1.00 0.00 N ATOM 390 CA ASN A 28 -1.663 -0.755 -16.418 1.00 0.00 C ATOM 391 C ASN A 28 -2.989 -0.778 -15.645 1.00 0.00 C ATOM 392 O ASN A 28 -4.059 -0.785 -16.262 1.00 0.00 O ATOM 393 CB ASN A 28 -1.406 -2.023 -17.226 1.00 0.00 C ATOM 394 CG ASN A 28 -0.989 -3.205 -16.371 1.00 0.00 C ATOM 395 OD1 ASN A 28 -1.817 -4.066 -16.035 1.00 0.00 O ATOM 396 ND2 ASN A 28 0.315 -3.320 -16.119 1.00 0.00 N ATOM 0 H ASN A 28 -0.832 -0.381 -14.534 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.738 0.039 -17.161 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.309 -2.283 -17.778 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.628 -1.824 -17.963 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.669 -4.142 -15.630 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.958 -2.586 -16.415 1.00 0.00 H new ATOM 403 N LYS A 29 -2.899 -1.147 -14.368 1.00 0.00 N ATOM 404 CA LYS A 29 -4.040 -1.723 -13.656 1.00 0.00 C ATOM 405 C LYS A 29 -4.415 -0.854 -12.458 1.00 0.00 C ATOM 406 O LYS A 29 -3.536 -0.361 -11.746 1.00 0.00 O ATOM 407 CB LYS A 29 -3.739 -3.140 -13.169 1.00 0.00 C ATOM 408 CG LYS A 29 -2.374 -3.283 -12.492 1.00 0.00 C ATOM 409 CD LYS A 29 -1.983 -4.726 -12.237 1.00 0.00 C ATOM 410 CE LYS A 29 -2.023 -5.597 -13.428 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.678 -6.988 -13.105 1.00 0.00 N ATOM 0 H LYS A 29 -2.052 -1.058 -13.807 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.873 -1.764 -14.358 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.516 -3.446 -12.468 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.787 -3.824 -14.017 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -1.615 -2.812 -13.116 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.387 -2.744 -11.545 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.975 -4.747 -11.822 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.648 -5.140 -11.479 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.020 -5.564 -13.868 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.330 -5.217 -14.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.718 -7.565 -13.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.717 -7.024 -12.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.354 -7.360 -12.408 1.00 0.00 H new ATOM 425 N THR A 30 -5.684 -0.942 -12.064 1.00 0.00 N ATOM 426 CA THR A 30 -6.100 -0.551 -10.717 1.00 0.00 C ATOM 427 C THR A 30 -5.687 -1.618 -9.713 1.00 0.00 C ATOM 428 O THR A 30 -5.521 -2.787 -10.060 1.00 0.00 O ATOM 429 CB THR A 30 -7.661 -0.289 -10.652 1.00 0.00 C ATOM 430 OG1 THR A 30 -7.916 0.845 -11.541 1.00 0.00 O ATOM 431 CG2 THR A 30 -8.196 -0.043 -9.242 1.00 0.00 C ATOM 0 H THR A 30 -6.442 -1.280 -12.657 1.00 0.00 H new ATOM 0 HA THR A 30 -5.600 0.383 -10.461 1.00 0.00 H new ATOM 0 HB THR A 30 -8.196 -1.184 -10.970 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.874 1.052 -11.541 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.272 0.128 -9.286 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.992 -0.913 -8.618 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.707 0.832 -8.815 1.00 0.00 H new ATOM 439 N TYR A 31 -5.361 -1.168 -8.504 1.00 0.00 N ATOM 440 CA TYR A 31 -4.824 -2.054 -7.482 1.00 0.00 C ATOM 441 C TYR A 31 -5.796 -2.168 -6.311 1.00 0.00 C ATOM 442 O TYR A 31 -6.399 -1.178 -5.893 1.00 0.00 O ATOM 443 CB TYR A 31 -3.438 -1.576 -7.002 1.00 0.00 C ATOM 444 CG TYR A 31 -2.288 -2.054 -7.863 1.00 0.00 C ATOM 445 CD1 TYR A 31 -1.980 -3.415 -7.929 1.00 0.00 C ATOM 446 CD2 TYR A 31 -1.652 -1.194 -8.763 1.00 0.00 C ATOM 447 CE1 TYR A 31 -1.020 -3.899 -8.812 1.00 0.00 C ATOM 448 CE2 TYR A 31 -0.671 -1.660 -9.638 1.00 0.00 C ATOM 449 CZ TYR A 31 -0.375 -3.021 -9.672 1.00 0.00 C ATOM 450 OH TYR A 31 0.497 -3.545 -10.586 1.00 0.00 O ATOM 0 H TYR A 31 -5.460 -0.196 -8.211 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.698 -3.043 -7.923 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.430 -0.486 -6.976 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.280 -1.920 -5.980 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.498 -4.106 -7.281 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.925 -0.149 -8.781 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.778 -4.951 -8.828 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.145 -0.972 -10.284 1.00 0.00 H new ATOM 0 HH TYR A 31 0.606 -4.505 -10.421 1.00 0.00 H new ATOM 460 N GLY A 32 -6.121 -3.410 -5.960 1.00 0.00 N ATOM 461 CA GLY A 32 -7.228 -3.682 -5.052 1.00 0.00 C ATOM 462 C GLY A 32 -6.973 -3.043 -3.694 1.00 0.00 C ATOM 463 O GLY A 32 -7.756 -2.223 -3.218 1.00 0.00 O ATOM 0 H GLY A 32 -5.633 -4.242 -6.291 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.156 -3.295 -5.474 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.355 -4.758 -4.936 1.00 0.00 H new ATOM 467 N ASN A 33 -5.757 -3.255 -3.189 1.00 0.00 N ATOM 468 CA ASN A 33 -5.380 -2.726 -1.885 1.00 0.00 C ATOM 469 C ASN A 33 -3.969 -2.153 -1.931 1.00 0.00 C ATOM 470 O ASN A 33 -3.217 -2.378 -2.876 1.00 0.00 O ATOM 471 CB ASN A 33 -5.606 -3.752 -0.776 1.00 0.00 C ATOM 472 CG ASN A 33 -5.248 -5.168 -1.187 1.00 0.00 C ATOM 473 OD1 ASN A 33 -5.728 -5.667 -2.219 1.00 0.00 O ATOM 474 ND2 ASN A 33 -4.550 -5.879 -0.302 1.00 0.00 N ATOM 0 H ASN A 33 -5.024 -3.785 -3.661 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.037 -1.893 -1.633 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -5.012 -3.473 0.094 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.652 -3.723 -0.471 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.392 -6.874 -0.459 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.174 -5.428 0.532 1.00 0.00 H new ATOM 481 N LYS A 34 -3.590 -1.491 -0.840 1.00 0.00 N ATOM 482 CA LYS A 34 -2.271 -0.882 -0.745 1.00 0.00 C ATOM 483 C LYS A 34 -1.196 -1.953 -0.622 1.00 0.00 C ATOM 484 O LYS A 34 -0.098 -1.822 -1.158 1.00 0.00 O ATOM 485 CB LYS A 34 -2.169 0.068 0.451 1.00 0.00 C ATOM 486 CG LYS A 34 -0.821 0.782 0.562 1.00 0.00 C ATOM 487 CD LYS A 34 -0.954 2.262 0.864 1.00 0.00 C ATOM 488 CE LYS A 34 0.304 2.930 1.246 1.00 0.00 C ATOM 489 NZ LYS A 34 0.532 2.887 2.697 1.00 0.00 N ATOM 0 H LYS A 34 -4.176 -1.364 -0.015 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.118 -0.307 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -2.960 0.815 0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.347 -0.496 1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.230 0.309 1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.272 0.656 -0.371 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.363 2.762 -0.014 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.677 2.391 1.670 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.139 2.451 0.734 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.279 3.968 0.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.426 3.367 2.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.251 3.366 3.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.582 1.897 3.011 1.00 0.00 H new ATOM 503 N CYS A 35 -1.598 -3.096 -0.064 1.00 0.00 N ATOM 504 CA CYS A 35 -0.672 -4.204 0.133 1.00 0.00 C ATOM 505 C CYS A 35 -0.355 -4.881 -1.194 1.00 0.00 C ATOM 506 O CYS A 35 0.553 -5.709 -1.285 1.00 0.00 O ATOM 507 CB CYS A 35 -1.221 -5.198 1.154 1.00 0.00 C ATOM 508 SG CYS A 35 0.036 -6.129 2.060 1.00 0.00 S ATOM 0 H CYS A 35 -2.550 -3.275 0.256 1.00 0.00 H new ATOM 0 HA CYS A 35 0.261 -3.807 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.839 -4.657 1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.874 -5.903 0.639 1.00 0.00 H new ATOM 513 N ASN A 36 -1.240 -4.672 -2.166 1.00 0.00 N ATOM 514 CA ASN A 36 -1.092 -5.287 -3.475 1.00 0.00 C ATOM 515 C ASN A 36 -0.553 -4.283 -4.488 1.00 0.00 C ATOM 516 O ASN A 36 0.139 -4.649 -5.440 1.00 0.00 O ATOM 517 CB ASN A 36 -2.375 -5.990 -3.915 1.00 0.00 C ATOM 518 CG ASN A 36 -2.523 -7.384 -3.337 1.00 0.00 C ATOM 519 OD1 ASN A 36 -2.218 -7.524 -2.047 1.00 0.00 O flip ATOM 520 ND2 ASN A 36 -2.905 -8.328 -4.045 1.00 0.00 N flip ATOM 0 H ASN A 36 -2.066 -4.081 -2.068 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.344 -6.077 -3.409 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -3.232 -5.387 -3.616 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.393 -6.051 -5.003 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.127 -8.171 -5.028 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.997 -9.261 -3.644 1.00 0.00 H new ATOM 527 N PHE A 37 -0.743 -3.005 -4.186 1.00 0.00 N ATOM 528 CA PHE A 37 -0.004 -1.939 -4.871 1.00 0.00 C ATOM 529 C PHE A 37 1.486 -2.089 -4.608 1.00 0.00 C ATOM 530 O PHE A 37 2.296 -2.133 -5.535 1.00 0.00 O ATOM 531 CB PHE A 37 -0.485 -0.530 -4.459 1.00 0.00 C ATOM 532 CG PHE A 37 0.271 0.590 -5.116 1.00 0.00 C ATOM 533 CD1 PHE A 37 0.088 0.771 -6.489 1.00 0.00 C ATOM 534 CD2 PHE A 37 1.216 1.368 -4.444 1.00 0.00 C ATOM 535 CE1 PHE A 37 0.831 1.704 -7.192 1.00 0.00 C ATOM 536 CE2 PHE A 37 2.000 2.294 -5.141 1.00 0.00 C ATOM 537 CZ PHE A 37 1.813 2.441 -6.525 1.00 0.00 C ATOM 0 H PHE A 37 -1.398 -2.677 -3.476 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.198 -2.041 -5.939 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.543 -0.433 -4.703 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.397 -0.429 -3.377 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.645 0.173 -7.011 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.343 1.254 -3.378 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.653 1.861 -8.246 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.738 2.887 -4.622 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.434 3.130 -7.079 1.00 0.00 H new ATOM 547 N CYS A 38 1.854 -2.028 -3.331 1.00 0.00 N ATOM 548 CA CYS A 38 3.256 -2.019 -2.941 1.00 0.00 C ATOM 549 C CYS A 38 3.961 -3.284 -3.414 1.00 0.00 C ATOM 550 O CYS A 38 5.189 -3.344 -3.470 1.00 0.00 O ATOM 551 CB CYS A 38 3.410 -1.826 -1.431 1.00 0.00 C ATOM 552 SG CYS A 38 2.675 -0.304 -0.794 1.00 0.00 S ATOM 0 H CYS A 38 1.199 -1.984 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 38 3.734 -1.170 -3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.956 -2.675 -0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.471 -1.834 -1.182 1.00 0.00 H new ATOM 557 N ASN A 39 3.183 -4.361 -3.518 1.00 0.00 N ATOM 558 CA ASN A 39 3.718 -5.634 -3.985 1.00 0.00 C ATOM 559 C ASN A 39 3.962 -5.583 -5.492 1.00 0.00 C ATOM 560 O ASN A 39 5.014 -6.008 -5.972 1.00 0.00 O ATOM 561 CB ASN A 39 2.856 -6.808 -3.530 1.00 0.00 C ATOM 562 CG ASN A 39 3.074 -7.183 -2.074 1.00 0.00 C ATOM 563 OD1 ASN A 39 3.111 -6.164 -1.212 1.00 0.00 O flip ATOM 564 ND2 ASN A 39 3.405 -8.339 -1.765 1.00 0.00 N flip ATOM 0 H ASN A 39 2.190 -4.376 -3.287 1.00 0.00 H new ATOM 0 HA ASN A 39 4.690 -5.807 -3.522 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.806 -6.559 -3.681 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.072 -7.673 -4.157 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.360 -9.085 -2.459 1.00 0.00 H new ATOM 0 HD22 ASN A 39 3.722 -8.543 -0.817 1.00 0.00 H new ATOM 571 N ALA A 40 3.128 -4.800 -6.172 1.00 0.00 N ATOM 572 CA ALA A 40 3.370 -4.449 -7.564 1.00 0.00 C ATOM 573 C ALA A 40 4.683 -3.684 -7.697 1.00 0.00 C ATOM 574 O ALA A 40 5.267 -3.613 -8.778 1.00 0.00 O ATOM 575 CB ALA A 40 2.203 -3.634 -8.114 1.00 0.00 C ATOM 0 H ALA A 40 2.278 -4.397 -5.778 1.00 0.00 H new ATOM 0 HA ALA A 40 3.451 -5.365 -8.150 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.397 -3.378 -9.156 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.287 -4.221 -8.049 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.091 -2.720 -7.531 1.00 0.00 H new ATOM 581 N VAL A 41 5.043 -2.977 -6.629 1.00 0.00 N ATOM 582 CA VAL A 41 6.131 -2.008 -6.694 1.00 0.00 C ATOM 583 C VAL A 41 7.464 -2.681 -6.395 1.00 0.00 C ATOM 584 O VAL A 41 8.403 -2.612 -7.189 1.00 0.00 O ATOM 585 CB VAL A 41 5.830 -0.801 -5.781 1.00 0.00 C ATOM 586 CG1 VAL A 41 6.860 0.312 -5.927 1.00 0.00 C ATOM 587 CG2 VAL A 41 4.423 -0.269 -6.001 1.00 0.00 C ATOM 0 H VAL A 41 4.600 -3.057 -5.714 1.00 0.00 H new ATOM 0 HA VAL A 41 6.211 -1.614 -7.707 1.00 0.00 H new ATOM 0 HB VAL A 41 5.897 -1.168 -4.757 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.601 1.137 -5.263 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.847 -0.069 -5.665 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.870 0.666 -6.958 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.248 0.580 -5.341 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.312 0.049 -7.038 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.699 -1.054 -5.782 1.00 0.00 H new ATOM 597 N VAL A 42 7.473 -3.482 -5.332 1.00 0.00 N ATOM 598 CA VAL A 42 8.638 -4.288 -4.999 1.00 0.00 C ATOM 599 C VAL A 42 8.936 -5.279 -6.121 1.00 0.00 C ATOM 600 O VAL A 42 10.054 -5.333 -6.635 1.00 0.00 O ATOM 601 CB VAL A 42 8.462 -4.954 -3.621 1.00 0.00 C ATOM 602 CG1 VAL A 42 8.596 -3.964 -2.470 1.00 0.00 C ATOM 603 CG2 VAL A 42 7.149 -5.715 -3.528 1.00 0.00 C ATOM 0 H VAL A 42 6.688 -3.588 -4.690 1.00 0.00 H new ATOM 0 HA VAL A 42 9.514 -3.645 -4.914 1.00 0.00 H new ATOM 0 HB VAL A 42 9.277 -5.671 -3.525 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.463 -4.487 -1.523 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.585 -3.507 -2.497 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.836 -3.189 -2.566 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.062 -6.171 -2.542 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.318 -5.027 -3.685 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.125 -6.493 -4.291 1.00 0.00 H new ATOM 613 N GLU A 43 7.848 -5.766 -6.731 1.00 0.00 N ATOM 614 CA GLU A 43 7.970 -6.705 -7.837 1.00 0.00 C ATOM 615 C GLU A 43 8.686 -6.048 -9.016 1.00 0.00 C ATOM 616 O GLU A 43 9.347 -6.729 -9.805 1.00 0.00 O ATOM 617 CB GLU A 43 6.556 -7.151 -8.222 1.00 0.00 C ATOM 618 CG GLU A 43 5.820 -8.172 -7.565 1.00 0.00 C ATOM 619 CD GLU A 43 6.338 -8.650 -6.242 1.00 0.00 C ATOM 620 OE1 GLU A 43 6.658 -7.915 -5.325 1.00 0.00 O ATOM 621 OE2 GLU A 43 6.346 -9.899 -6.162 1.00 0.00 O ATOM 0 H GLU A 43 6.890 -5.526 -6.477 1.00 0.00 H new ATOM 0 HA GLU A 43 8.565 -7.571 -7.546 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.936 -6.256 -8.174 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.609 -7.446 -9.270 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.801 -7.813 -7.419 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.762 -9.030 -8.235 1.00 0.00 H new ATOM 628 N SER A 44 8.242 -4.828 -9.326 1.00 0.00 N ATOM 629 CA SER A 44 8.629 -4.165 -10.562 1.00 0.00 C ATOM 630 C SER A 44 10.048 -3.616 -10.462 1.00 0.00 C ATOM 631 O SER A 44 10.757 -3.527 -11.470 1.00 0.00 O ATOM 632 CB SER A 44 7.630 -3.100 -10.977 1.00 0.00 C ATOM 633 OG SER A 44 7.891 -1.843 -10.386 1.00 0.00 O ATOM 0 H SER A 44 7.614 -4.283 -8.735 1.00 0.00 H new ATOM 0 HA SER A 44 8.621 -4.913 -11.354 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.646 -2.996 -12.062 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.626 -3.424 -10.703 1.00 0.00 H new ATOM 0 HG SER A 44 8.072 -1.962 -9.430 1.00 0.00 H new ATOM 639 N ASN A 45 10.564 -3.654 -9.232 1.00 0.00 N ATOM 640 CA ASN A 45 11.967 -3.305 -8.988 1.00 0.00 C ATOM 641 C ASN A 45 12.139 -1.794 -9.065 1.00 0.00 C ATOM 642 O ASN A 45 13.270 -1.294 -9.103 1.00 0.00 O ATOM 643 CB ASN A 45 12.907 -4.188 -9.767 1.00 0.00 C ATOM 644 CG ASN A 45 13.971 -3.541 -10.617 1.00 0.00 C ATOM 645 OD1 ASN A 45 13.579 -2.542 -11.410 1.00 0.00 O flip ATOM 646 ND2 ASN A 45 15.147 -3.945 -10.587 1.00 0.00 N flip ATOM 0 H ASN A 45 10.040 -3.919 -8.398 1.00 0.00 H new ATOM 0 HA ASN A 45 12.273 -3.539 -7.968 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.407 -4.847 -9.057 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.303 -4.820 -10.418 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.407 -4.712 -9.967 1.00 0.00 H new ATOM 0 HD22 ASN A 45 15.851 -3.510 -11.183 1.00 0.00 H new ATOM 653 N GLY A 46 11.058 -1.080 -8.757 1.00 0.00 N ATOM 654 CA GLY A 46 11.132 0.353 -8.498 1.00 0.00 C ATOM 655 C GLY A 46 10.850 1.140 -9.771 1.00 0.00 C ATOM 656 O GLY A 46 11.589 2.057 -10.129 1.00 0.00 O ATOM 0 H GLY A 46 10.120 -1.473 -8.681 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.412 0.627 -7.727 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.120 0.609 -8.116 1.00 0.00 H new ATOM 660 N THR A 47 9.873 0.658 -10.535 1.00 0.00 N ATOM 661 CA THR A 47 9.611 1.193 -11.864 1.00 0.00 C ATOM 662 C THR A 47 8.145 1.595 -11.994 1.00 0.00 C ATOM 663 O THR A 47 7.826 2.676 -12.488 1.00 0.00 O ATOM 664 CB THR A 47 10.007 0.157 -12.997 1.00 0.00 C ATOM 665 OG1 THR A 47 9.910 0.888 -14.261 1.00 0.00 O ATOM 666 CG2 THR A 47 9.156 -1.111 -12.999 1.00 0.00 C ATOM 0 H THR A 47 9.252 -0.101 -10.255 1.00 0.00 H new ATOM 0 HA THR A 47 10.232 2.079 -11.996 1.00 0.00 H new ATOM 0 HB THR A 47 11.016 -0.216 -12.823 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.147 0.293 -15.002 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.487 -1.770 -13.802 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.263 -1.622 -12.042 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.110 -0.847 -13.154 1.00 0.00 H new ATOM 674 N LEU A 48 7.278 0.792 -11.382 1.00 0.00 N ATOM 675 CA LEU A 48 5.882 1.182 -11.200 1.00 0.00 C ATOM 676 C LEU A 48 5.755 2.148 -10.030 1.00 0.00 C ATOM 677 O LEU A 48 6.457 2.035 -9.028 1.00 0.00 O ATOM 678 CB LEU A 48 5.055 -0.103 -11.050 1.00 0.00 C ATOM 679 CG LEU A 48 3.669 0.032 -10.443 1.00 0.00 C ATOM 680 CD1 LEU A 48 2.725 -1.032 -10.982 1.00 0.00 C ATOM 681 CD2 LEU A 48 3.789 -0.095 -8.927 1.00 0.00 C ATOM 0 H LEU A 48 7.515 -0.126 -11.006 1.00 0.00 H new ATOM 0 HA LEU A 48 5.495 1.727 -12.061 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.950 -0.554 -12.037 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.625 -0.803 -10.439 1.00 0.00 H new ATOM 0 HG LEU A 48 3.256 1.005 -10.710 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.741 -0.909 -10.529 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.641 -0.930 -12.064 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.115 -2.021 -10.740 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.802 -0.000 -8.475 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.211 -1.068 -8.676 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.440 0.692 -8.546 1.00 0.00 H new ATOM 693 N THR A 49 4.779 3.045 -10.136 1.00 0.00 N ATOM 694 CA THR A 49 4.462 3.957 -9.045 1.00 0.00 C ATOM 695 C THR A 49 3.028 4.456 -9.172 1.00 0.00 C ATOM 696 O THR A 49 2.325 4.126 -10.128 1.00 0.00 O ATOM 697 CB THR A 49 5.475 5.177 -8.995 1.00 0.00 C ATOM 698 OG1 THR A 49 6.800 4.652 -9.243 1.00 0.00 O ATOM 699 CG2 THR A 49 5.367 6.021 -7.726 1.00 0.00 C ATOM 0 H THR A 49 4.196 3.159 -10.965 1.00 0.00 H new ATOM 0 HA THR A 49 4.561 3.407 -8.109 1.00 0.00 H new ATOM 0 HB THR A 49 5.219 5.896 -9.773 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.885 3.769 -8.827 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.091 6.834 -7.767 1.00 0.00 H new ATOM 0 HG22 THR A 49 4.361 6.434 -7.648 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.571 5.397 -6.856 1.00 0.00 H new ATOM 707 N LEU A 50 2.547 5.090 -8.105 1.00 0.00 N ATOM 708 CA LEU A 50 1.132 5.425 -7.993 1.00 0.00 C ATOM 709 C LEU A 50 0.796 6.603 -8.906 1.00 0.00 C ATOM 710 O LEU A 50 1.252 7.725 -8.678 1.00 0.00 O ATOM 711 CB LEU A 50 0.819 5.672 -6.511 1.00 0.00 C ATOM 712 CG LEU A 50 -0.455 6.434 -6.188 1.00 0.00 C ATOM 713 CD1 LEU A 50 -1.668 5.518 -6.240 1.00 0.00 C ATOM 714 CD2 LEU A 50 -0.320 7.052 -4.800 1.00 0.00 C ATOM 0 H LEU A 50 3.115 5.381 -7.309 1.00 0.00 H new ATOM 0 HA LEU A 50 0.496 4.607 -8.332 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.770 4.705 -6.010 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.657 6.215 -6.075 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.600 7.218 -6.932 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.566 6.090 -6.005 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.760 5.093 -7.239 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.549 4.715 -5.513 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.229 7.602 -4.557 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.165 6.263 -4.064 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.531 7.733 -4.786 1.00 0.00 H new ATOM 726 N SER A 51 -0.278 6.412 -9.678 1.00 0.00 N ATOM 727 CA SER A 51 -0.797 7.475 -10.526 1.00 0.00 C ATOM 728 C SER A 51 -1.731 8.383 -9.734 1.00 0.00 C ATOM 729 O SER A 51 -1.600 9.606 -9.757 1.00 0.00 O ATOM 730 CB SER A 51 -1.488 6.913 -11.762 1.00 0.00 C ATOM 731 OG SER A 51 -1.932 7.944 -12.623 1.00 0.00 O ATOM 0 H SER A 51 -0.798 5.536 -9.729 1.00 0.00 H new ATOM 0 HA SER A 51 0.046 8.073 -10.872 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.800 6.260 -12.299 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.337 6.301 -11.458 1.00 0.00 H new ATOM 0 HG SER A 51 -2.369 7.550 -13.407 1.00 0.00 H new ATOM 737 N HIS A 52 -2.498 7.758 -8.840 1.00 0.00 N ATOM 738 CA HIS A 52 -3.433 8.496 -8.002 1.00 0.00 C ATOM 739 C HIS A 52 -4.232 7.532 -7.128 1.00 0.00 C ATOM 740 O HIS A 52 -4.708 6.499 -7.603 1.00 0.00 O ATOM 741 CB HIS A 52 -4.424 9.378 -8.805 1.00 0.00 C ATOM 742 CG HIS A 52 -5.164 8.593 -9.852 1.00 0.00 C ATOM 743 ND1 HIS A 52 -4.723 7.568 -10.624 1.00 0.00 N flip ATOM 744 CD2 HIS A 52 -6.525 8.638 -10.022 1.00 0.00 C flip ATOM 745 CE1 HIS A 52 -5.815 7.041 -11.263 1.00 0.00 C flip ATOM 746 NE2 HIS A 52 -6.885 7.707 -10.892 1.00 0.00 N flip ATOM 0 H HIS A 52 -2.488 6.751 -8.681 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.824 9.163 -7.392 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.140 9.832 -8.120 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.879 10.192 -9.282 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.196 9.324 -9.525 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.799 6.214 -11.957 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -7.836 7.535 -11.220 1.00 0.00 H new ATOM 755 N PHE A 53 -4.640 8.037 -5.964 1.00 0.00 N ATOM 756 CA PHE A 53 -5.453 7.257 -5.045 1.00 0.00 C ATOM 757 C PHE A 53 -6.908 7.230 -5.515 1.00 0.00 C ATOM 758 O PHE A 53 -7.237 7.804 -6.556 1.00 0.00 O ATOM 759 CB PHE A 53 -5.411 7.768 -3.583 1.00 0.00 C ATOM 760 CG PHE A 53 -4.038 7.669 -2.981 1.00 0.00 C ATOM 761 CD1 PHE A 53 -2.996 8.541 -3.300 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.823 6.658 -2.040 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.783 8.480 -2.606 1.00 0.00 C ATOM 764 CE2 PHE A 53 -2.609 6.545 -1.381 1.00 0.00 C ATOM 765 CZ PHE A 53 -1.597 7.470 -1.647 1.00 0.00 C ATOM 0 H PHE A 53 -4.420 8.979 -5.640 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.022 6.256 -5.050 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -5.744 8.806 -3.554 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.112 7.192 -2.979 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.127 9.268 -4.088 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.614 5.955 -1.823 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.001 9.198 -2.804 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.447 5.749 -0.669 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.662 7.408 -1.110 1.00 0.00 H new ATOM 775 N GLY A 54 -7.680 6.321 -4.924 1.00 0.00 N ATOM 776 CA GLY A 54 -8.952 5.902 -5.504 1.00 0.00 C ATOM 777 C GLY A 54 -8.724 5.238 -6.857 1.00 0.00 C ATOM 778 O GLY A 54 -7.645 5.337 -7.441 1.00 0.00 O ATOM 0 H GLY A 54 -7.446 5.861 -4.044 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.455 5.208 -4.831 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -9.608 6.765 -5.621 1.00 0.00 H new ATOM 782 N LYS A 55 -9.835 4.828 -7.478 1.00 0.00 N ATOM 783 CA LYS A 55 -9.752 4.070 -8.720 1.00 0.00 C ATOM 784 C LYS A 55 -9.324 4.982 -9.872 1.00 0.00 C ATOM 785 O LYS A 55 -8.809 6.077 -9.644 1.00 0.00 O ATOM 786 CB LYS A 55 -11.078 3.407 -9.082 1.00 0.00 C ATOM 787 CG LYS A 55 -12.313 4.225 -8.697 1.00 0.00 C ATOM 788 CD LYS A 55 -13.225 4.516 -9.873 1.00 0.00 C ATOM 789 CE LYS A 55 -14.522 5.120 -9.513 1.00 0.00 C ATOM 790 NZ LYS A 55 -15.205 5.695 -10.679 1.00 0.00 N ATOM 0 H LYS A 55 -10.783 5.006 -7.145 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.010 3.287 -8.562 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.098 3.223 -10.156 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -11.132 2.435 -8.591 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.875 3.686 -7.934 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.993 5.167 -8.251 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.707 5.184 -10.560 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -13.410 3.586 -10.411 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -15.160 4.363 -9.056 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -14.365 5.898 -8.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -16.112 6.108 -10.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.609 6.435 -11.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -15.379 4.949 -11.382 1.00 0.00 H new ATOM 804 N CYS A 56 -9.303 4.414 -11.075 1.00 0.00 N ATOM 805 CA CYS A 56 -8.452 4.947 -12.148 1.00 0.00 C ATOM 806 C CYS A 56 -9.254 5.879 -13.040 1.00 0.00 C ATOM 807 O CYS A 56 -10.155 5.424 -13.762 1.00 0.00 O ATOM 808 CB CYS A 56 -7.826 3.797 -12.937 1.00 0.00 C ATOM 809 SG CYS A 56 -6.253 4.198 -13.728 1.00 0.00 S ATOM 810 OXT CYS A 56 -8.957 7.082 -13.107 1.00 0.00 O ATOM 0 H CYS A 56 -9.855 3.596 -11.334 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.640 5.531 -11.714 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.675 2.952 -12.265 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.531 3.473 -13.703 1.00 0.00 H new TER 815 CYS A 56