USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc= -0.0743 USER MOD Set 1.2: A 27 ASN : amide:sc=-0.00166 K(o=-0.076,f=-1.4) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.197) USER MOD Single : A 23 THR OG1 : rot 80:sc= 0.849 USER MOD Single : A 30 THR OG1 : rot 68:sc= 0.153 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 142:sc= -0.436 (180deg=-1.57!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 5:sc= 0.294 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.105 12.936 -18.916 1.00 0.00 N ATOM 2 CA GLY A 1 -1.044 11.988 -19.486 1.00 0.00 C ATOM 3 C GLY A 1 -1.094 10.685 -18.712 1.00 0.00 C ATOM 4 O GLY A 1 -0.091 9.979 -18.608 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.108 13.809 -19.480 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.383 13.155 -17.938 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.850 12.524 -18.920 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.039 12.434 -19.506 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.766 11.783 -20.520 1.00 0.00 H new ATOM 8 N SER A 2 -2.264 10.366 -18.168 1.00 0.00 N ATOM 9 CA SER A 2 -2.439 9.142 -17.395 1.00 0.00 C ATOM 10 C SER A 2 -3.074 8.048 -18.248 1.00 0.00 C ATOM 11 O SER A 2 -4.249 8.128 -18.606 1.00 0.00 O ATOM 12 CB SER A 2 -3.304 9.411 -16.163 1.00 0.00 C ATOM 13 OG SER A 2 -2.630 10.246 -15.238 1.00 0.00 O ATOM 0 H SER A 2 -3.105 10.938 -18.248 1.00 0.00 H new ATOM 0 HA SER A 2 -1.455 8.802 -17.071 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.239 9.881 -16.467 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.563 8.467 -15.684 1.00 0.00 H new ATOM 0 HG SER A 2 -3.205 10.404 -14.460 1.00 0.00 H new ATOM 19 N SER A 3 -2.287 7.026 -18.569 1.00 0.00 N ATOM 20 CA SER A 3 -2.770 5.916 -19.383 1.00 0.00 C ATOM 21 C SER A 3 -2.386 4.578 -18.759 1.00 0.00 C ATOM 22 O SER A 3 -1.318 4.441 -18.164 1.00 0.00 O ATOM 23 CB SER A 3 -2.203 6.012 -20.801 1.00 0.00 C ATOM 24 OG SER A 3 -3.031 5.330 -21.728 1.00 0.00 O ATOM 0 H SER A 3 -1.313 6.943 -18.278 1.00 0.00 H new ATOM 0 HA SER A 3 -3.857 5.977 -19.429 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.113 7.059 -21.090 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.199 5.588 -20.824 1.00 0.00 H new ATOM 0 HG SER A 3 -2.648 5.407 -22.627 1.00 0.00 H new ATOM 30 N GLY A 4 -3.266 3.592 -18.901 1.00 0.00 N ATOM 31 CA GLY A 4 -3.003 2.277 -18.346 1.00 0.00 C ATOM 32 C GLY A 4 -3.851 1.197 -18.988 1.00 0.00 C ATOM 33 O GLY A 4 -4.072 1.208 -20.199 1.00 0.00 O ATOM 0 H GLY A 4 -4.157 3.680 -19.390 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.949 2.034 -18.479 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.193 2.294 -17.273 1.00 0.00 H new ATOM 37 N SER A 5 -4.327 0.259 -18.174 1.00 0.00 N ATOM 38 CA SER A 5 -5.152 -0.836 -18.670 1.00 0.00 C ATOM 39 C SER A 5 -6.534 -0.811 -18.025 1.00 0.00 C ATOM 40 O SER A 5 -6.715 -0.260 -16.939 1.00 0.00 O ATOM 41 CB SER A 5 -4.473 -2.179 -18.394 1.00 0.00 C ATOM 42 OG SER A 5 -4.643 -2.569 -17.043 1.00 0.00 O ATOM 0 H SER A 5 -4.155 0.236 -17.169 1.00 0.00 H new ATOM 0 HA SER A 5 -5.270 -0.710 -19.746 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.890 -2.942 -19.051 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.410 -2.106 -18.624 1.00 0.00 H new ATOM 0 HG SER A 5 -4.201 -3.431 -16.893 1.00 0.00 H new ATOM 48 N SER A 6 -7.508 -1.412 -18.702 1.00 0.00 N ATOM 49 CA SER A 6 -8.875 -1.456 -18.199 1.00 0.00 C ATOM 50 C SER A 6 -8.890 -1.610 -16.681 1.00 0.00 C ATOM 51 O SER A 6 -9.569 -0.864 -15.976 1.00 0.00 O ATOM 52 CB SER A 6 -9.644 -2.608 -18.847 1.00 0.00 C ATOM 53 OG SER A 6 -10.966 -2.688 -18.343 1.00 0.00 O ATOM 0 H SER A 6 -7.375 -1.875 -19.601 1.00 0.00 H new ATOM 0 HA SER A 6 -9.361 -0.515 -18.457 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.672 -2.468 -19.928 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.123 -3.547 -18.660 1.00 0.00 H new ATOM 0 HG SER A 6 -11.436 -3.432 -18.775 1.00 0.00 H new ATOM 59 N GLY A 7 -8.135 -2.585 -16.184 1.00 0.00 N ATOM 60 CA GLY A 7 -8.076 -2.821 -14.753 1.00 0.00 C ATOM 61 C GLY A 7 -6.954 -2.051 -14.085 1.00 0.00 C ATOM 62 O GLY A 7 -5.785 -2.212 -14.435 1.00 0.00 O ATOM 0 H GLY A 7 -7.563 -3.215 -16.746 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.027 -2.537 -14.301 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.941 -3.887 -14.569 1.00 0.00 H new ATOM 66 N THR A 8 -7.310 -1.208 -13.120 1.00 0.00 N ATOM 67 CA THR A 8 -6.326 -0.408 -12.403 1.00 0.00 C ATOM 68 C THR A 8 -5.275 -1.292 -11.740 1.00 0.00 C ATOM 69 O THR A 8 -4.078 -1.134 -11.977 1.00 0.00 O ATOM 70 CB THR A 8 -6.992 0.472 -11.328 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.030 1.263 -11.917 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.970 1.382 -10.664 1.00 0.00 C ATOM 0 H THR A 8 -8.273 -1.062 -12.818 1.00 0.00 H new ATOM 0 HA THR A 8 -5.844 0.234 -13.140 1.00 0.00 H new ATOM 0 HB THR A 8 -7.420 -0.182 -10.569 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.450 1.818 -11.227 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.464 1.994 -9.909 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.196 0.777 -10.192 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.517 2.029 -11.415 1.00 0.00 H new ATOM 80 N GLY A 9 -5.732 -2.223 -10.909 1.00 0.00 N ATOM 81 CA GLY A 9 -4.818 -3.119 -10.225 1.00 0.00 C ATOM 82 C GLY A 9 -5.437 -4.474 -9.941 1.00 0.00 C ATOM 83 O GLY A 9 -6.413 -4.573 -9.199 1.00 0.00 O ATOM 0 H GLY A 9 -6.718 -2.373 -10.697 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.923 -3.252 -10.832 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.502 -2.664 -9.286 1.00 0.00 H new ATOM 87 N GLU A 10 -4.869 -5.518 -10.536 1.00 0.00 N ATOM 88 CA GLU A 10 -5.375 -6.873 -10.344 1.00 0.00 C ATOM 89 C GLU A 10 -4.549 -7.619 -9.301 1.00 0.00 C ATOM 90 O GLU A 10 -4.440 -8.845 -9.338 1.00 0.00 O ATOM 91 CB GLU A 10 -5.356 -7.640 -11.669 1.00 0.00 C ATOM 92 CG GLU A 10 -6.288 -8.840 -11.690 1.00 0.00 C ATOM 93 CD GLU A 10 -5.940 -9.829 -12.785 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.929 -9.425 -13.967 1.00 0.00 O ATOM 95 OE2 GLU A 10 -5.679 -11.006 -12.461 1.00 0.00 O ATOM 0 H GLU A 10 -4.060 -5.452 -11.154 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.402 -6.803 -9.987 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.632 -6.962 -12.476 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.339 -7.977 -11.870 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.248 -9.344 -10.724 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.313 -8.497 -11.828 1.00 0.00 H new ATOM 102 N LYS A 11 -3.968 -6.871 -8.369 1.00 0.00 N ATOM 103 CA LYS A 11 -3.152 -7.459 -7.313 1.00 0.00 C ATOM 104 C LYS A 11 -3.987 -7.727 -6.065 1.00 0.00 C ATOM 105 O LYS A 11 -5.008 -7.083 -5.823 1.00 0.00 O ATOM 106 CB LYS A 11 -1.983 -6.533 -6.969 1.00 0.00 C ATOM 107 CG LYS A 11 -0.734 -6.799 -7.791 1.00 0.00 C ATOM 108 CD LYS A 11 -0.754 -6.029 -9.100 1.00 0.00 C ATOM 109 CE LYS A 11 -1.416 -6.832 -10.209 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.046 -6.323 -11.559 1.00 0.00 N ATOM 0 H LYS A 11 -4.047 -5.855 -8.324 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.760 -8.409 -7.677 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.293 -5.499 -7.119 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.742 -6.643 -5.912 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.148 -6.518 -7.216 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.653 -7.866 -7.997 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.288 -5.089 -8.962 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.266 -5.777 -9.391 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.125 -7.879 -10.123 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.499 -6.792 -10.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.517 -6.897 -12.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.347 -5.332 -11.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.015 -6.385 -11.683 1.00 0.00 H new ATOM 124 N PRO A 12 -3.545 -8.698 -5.253 1.00 0.00 N ATOM 125 CA PRO A 12 -4.236 -9.071 -4.016 1.00 0.00 C ATOM 126 C PRO A 12 -4.130 -7.992 -2.944 1.00 0.00 C ATOM 127 O PRO A 12 -5.039 -7.817 -2.133 1.00 0.00 O ATOM 128 CB PRO A 12 -3.506 -10.340 -3.570 1.00 0.00 C ATOM 129 CG PRO A 12 -2.148 -10.228 -4.174 1.00 0.00 C ATOM 130 CD PRO A 12 -2.335 -9.506 -5.480 1.00 0.00 C ATOM 0 HA PRO A 12 -5.305 -9.211 -4.174 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.452 -10.404 -2.483 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.021 -11.236 -3.917 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.473 -9.679 -3.518 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.708 -11.213 -4.332 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.474 -8.882 -5.721 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.466 -10.202 -6.309 1.00 0.00 H new ATOM 138 N TYR A 13 -3.014 -7.270 -2.947 1.00 0.00 N ATOM 139 CA TYR A 13 -2.789 -6.208 -1.973 1.00 0.00 C ATOM 140 C TYR A 13 -3.097 -4.841 -2.576 1.00 0.00 C ATOM 141 O TYR A 13 -2.972 -4.641 -3.784 1.00 0.00 O ATOM 142 CB TYR A 13 -1.343 -6.244 -1.475 1.00 0.00 C ATOM 143 CG TYR A 13 -0.938 -7.576 -0.886 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.274 -7.912 0.420 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.218 -8.499 -1.635 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.905 -9.128 0.962 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.153 -9.718 -1.102 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.192 -10.027 0.197 1.00 0.00 C ATOM 149 OH TYR A 13 0.178 -11.240 0.733 1.00 0.00 O ATOM 0 H TYR A 13 -2.252 -7.401 -3.612 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.461 -6.373 -1.131 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.676 -6.005 -2.304 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.207 -5.467 -0.722 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.833 -7.211 1.021 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.056 -8.259 -2.652 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.173 -9.373 1.979 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.710 -10.425 -1.699 1.00 0.00 H new ATOM 0 HH TYR A 13 0.673 -11.756 0.063 1.00 0.00 H new ATOM 159 N ARG A 14 -3.500 -3.904 -1.725 1.00 0.00 N ATOM 160 CA ARG A 14 -3.828 -2.555 -2.172 1.00 0.00 C ATOM 161 C ARG A 14 -3.662 -1.550 -1.036 1.00 0.00 C ATOM 162 O ARG A 14 -3.912 -1.865 0.127 1.00 0.00 O ATOM 163 CB ARG A 14 -5.261 -2.506 -2.706 1.00 0.00 C ATOM 164 CG ARG A 14 -5.676 -1.134 -3.211 1.00 0.00 C ATOM 165 CD ARG A 14 -6.302 -0.299 -2.104 1.00 0.00 C ATOM 166 NE ARG A 14 -7.605 -0.819 -1.698 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.546 -0.076 -1.126 1.00 0.00 C ATOM 168 NH1 ARG A 14 -8.330 1.211 -0.893 1.00 0.00 N ATOM 169 NH2 ARG A 14 -9.707 -0.621 -0.785 1.00 0.00 N ATOM 0 H ARG A 14 -3.607 -4.054 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.140 -2.288 -2.974 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.363 -3.228 -3.516 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.945 -2.815 -1.916 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.806 -0.614 -3.613 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.387 -1.246 -4.030 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.635 -0.280 -1.242 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.412 0.731 -2.444 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.803 -1.806 -1.863 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.439 1.634 -1.153 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.055 1.778 -0.454 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.877 -1.611 -0.962 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.429 -0.050 -0.346 1.00 0.00 H new ATOM 183 N CYS A 15 -3.237 -0.339 -1.382 1.00 0.00 N ATOM 184 CA CYS A 15 -3.036 0.712 -0.392 1.00 0.00 C ATOM 185 C CYS A 15 -4.345 1.442 -0.101 1.00 0.00 C ATOM 186 O CYS A 15 -4.896 2.118 -0.968 1.00 0.00 O ATOM 187 CB CYS A 15 -1.983 1.707 -0.882 1.00 0.00 C ATOM 188 SG CYS A 15 -1.355 2.823 0.414 1.00 0.00 S ATOM 0 H CYS A 15 -3.025 -0.062 -2.340 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.686 0.247 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.146 1.154 -1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.411 2.306 -1.686 1.00 0.00 H new ATOM 193 N ALA A 16 -4.834 1.300 1.126 1.00 0.00 N ATOM 194 CA ALA A 16 -6.076 1.946 1.533 1.00 0.00 C ATOM 195 C ALA A 16 -5.891 3.455 1.664 1.00 0.00 C ATOM 196 O ALA A 16 -6.858 4.192 1.855 1.00 0.00 O ATOM 197 CB ALA A 16 -6.572 1.358 2.845 1.00 0.00 C ATOM 0 H ALA A 16 -4.389 0.743 1.856 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.823 1.762 0.761 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.500 1.850 3.136 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.751 0.290 2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.821 1.512 3.620 1.00 0.00 H new ATOM 203 N GLU A 17 -4.645 3.905 1.561 1.00 0.00 N ATOM 204 CA GLU A 17 -4.336 5.326 1.670 1.00 0.00 C ATOM 205 C GLU A 17 -4.563 6.036 0.338 1.00 0.00 C ATOM 206 O GLU A 17 -5.405 6.928 0.233 1.00 0.00 O ATOM 207 CB GLU A 17 -2.888 5.522 2.124 1.00 0.00 C ATOM 208 CG GLU A 17 -2.572 4.859 3.455 1.00 0.00 C ATOM 209 CD GLU A 17 -3.544 5.257 4.549 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.353 6.335 5.150 1.00 0.00 O ATOM 211 OE2 GLU A 17 -4.495 4.489 4.804 1.00 0.00 O ATOM 0 H GLU A 17 -3.834 3.307 1.402 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.005 5.761 2.413 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.220 5.123 1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.682 6.589 2.201 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.593 3.776 3.332 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.560 5.126 3.759 1.00 0.00 H new ATOM 218 N CYS A 18 -3.805 5.633 -0.677 1.00 0.00 N ATOM 219 CA CYS A 18 -3.922 6.230 -2.002 1.00 0.00 C ATOM 220 C CYS A 18 -4.738 5.336 -2.931 1.00 0.00 C ATOM 221 O CYS A 18 -5.655 5.799 -3.608 1.00 0.00 O ATOM 222 CB CYS A 18 -2.534 6.472 -2.599 1.00 0.00 C ATOM 223 SG CYS A 18 -1.469 4.995 -2.628 1.00 0.00 S ATOM 0 H CYS A 18 -3.104 4.896 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.438 7.185 -1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.648 6.844 -3.617 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.036 7.255 -2.027 1.00 0.00 H new ATOM 228 N GLY A 19 -4.396 4.051 -2.958 1.00 0.00 N ATOM 229 CA GLY A 19 -5.106 3.112 -3.807 1.00 0.00 C ATOM 230 C GLY A 19 -4.181 2.370 -4.752 1.00 0.00 C ATOM 231 O GLY A 19 -4.610 1.885 -5.799 1.00 0.00 O ATOM 0 H GLY A 19 -3.640 3.644 -2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.636 2.392 -3.183 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.858 3.648 -4.386 1.00 0.00 H new ATOM 235 N LYS A 20 -2.908 2.282 -4.382 1.00 0.00 N ATOM 236 CA LYS A 20 -1.919 1.594 -5.203 1.00 0.00 C ATOM 237 C LYS A 20 -2.063 0.081 -5.076 1.00 0.00 C ATOM 238 O LYS A 20 -2.674 -0.416 -4.131 1.00 0.00 O ATOM 239 CB LYS A 20 -0.505 2.019 -4.798 1.00 0.00 C ATOM 240 CG LYS A 20 0.012 3.223 -5.566 1.00 0.00 C ATOM 241 CD LYS A 20 1.461 3.525 -5.219 1.00 0.00 C ATOM 242 CE LYS A 20 1.943 4.797 -5.900 1.00 0.00 C ATOM 243 NZ LYS A 20 3.342 5.134 -5.517 1.00 0.00 N ATOM 0 H LYS A 20 -2.537 2.679 -3.519 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.091 1.871 -6.243 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.494 2.247 -3.732 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.175 1.181 -4.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.076 3.038 -6.637 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.606 4.092 -5.341 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.564 3.628 -4.139 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.091 2.688 -5.521 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.882 4.676 -6.981 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.284 5.624 -5.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.727 5.830 -6.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.352 5.535 -4.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.925 4.273 -5.539 1.00 0.00 H new ATOM 257 N ALA A 21 -1.495 -0.645 -6.033 1.00 0.00 N ATOM 258 CA ALA A 21 -1.557 -2.102 -6.025 1.00 0.00 C ATOM 259 C ALA A 21 -0.187 -2.708 -5.744 1.00 0.00 C ATOM 260 O ALA A 21 0.842 -2.136 -6.103 1.00 0.00 O ATOM 261 CB ALA A 21 -2.101 -2.613 -7.351 1.00 0.00 C ATOM 0 H ALA A 21 -0.987 -0.249 -6.824 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.231 -2.409 -5.225 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.142 -3.702 -7.332 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.103 -2.215 -7.511 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.448 -2.289 -8.161 1.00 0.00 H new ATOM 267 N PHE A 22 -0.181 -3.870 -5.098 1.00 0.00 N ATOM 268 CA PHE A 22 1.064 -4.553 -4.766 1.00 0.00 C ATOM 269 C PHE A 22 0.889 -6.067 -4.841 1.00 0.00 C ATOM 270 O PHE A 22 -0.100 -6.615 -4.354 1.00 0.00 O ATOM 271 CB PHE A 22 1.534 -4.151 -3.367 1.00 0.00 C ATOM 272 CG PHE A 22 1.928 -2.706 -3.259 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.962 -1.718 -3.148 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.263 -2.335 -3.268 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.322 -0.387 -3.050 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.628 -1.005 -3.169 1.00 0.00 C ATOM 277 CZ PHE A 22 2.656 -0.030 -3.059 1.00 0.00 C ATOM 0 H PHE A 22 -1.024 -4.358 -4.794 1.00 0.00 H new ATOM 0 HA PHE A 22 1.819 -4.255 -5.494 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.737 -4.356 -2.652 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.384 -4.773 -3.085 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.083 -1.991 -3.138 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.027 -3.093 -3.353 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.560 0.374 -2.966 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.672 -0.729 -3.178 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.939 1.009 -2.980 1.00 0.00 H new ATOM 287 N THR A 23 1.858 -6.739 -5.455 1.00 0.00 N ATOM 288 CA THR A 23 1.812 -8.189 -5.596 1.00 0.00 C ATOM 289 C THR A 23 2.082 -8.880 -4.264 1.00 0.00 C ATOM 290 O THR A 23 1.431 -9.868 -3.923 1.00 0.00 O ATOM 291 CB THR A 23 2.835 -8.686 -6.635 1.00 0.00 C ATOM 292 OG1 THR A 23 4.161 -8.335 -6.223 1.00 0.00 O ATOM 293 CG2 THR A 23 2.549 -8.087 -8.004 1.00 0.00 C ATOM 0 H THR A 23 2.684 -6.302 -5.863 1.00 0.00 H new ATOM 0 HA THR A 23 0.808 -8.441 -5.937 1.00 0.00 H new ATOM 0 HB THR A 23 2.752 -9.771 -6.705 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.474 -8.974 -5.550 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.284 -8.452 -8.722 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.550 -8.379 -8.327 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.608 -7.000 -7.945 1.00 0.00 H new ATOM 301 N ASP A 24 3.044 -8.354 -3.515 1.00 0.00 N ATOM 302 CA ASP A 24 3.399 -8.919 -2.218 1.00 0.00 C ATOM 303 C ASP A 24 3.193 -7.897 -1.105 1.00 0.00 C ATOM 304 O ASP A 24 3.434 -6.704 -1.291 1.00 0.00 O ATOM 305 CB ASP A 24 4.852 -9.396 -2.226 1.00 0.00 C ATOM 306 CG ASP A 24 5.072 -10.565 -3.166 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.798 -10.414 -4.375 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.517 -11.632 -2.693 1.00 0.00 O ATOM 0 H ASP A 24 3.592 -7.537 -3.783 1.00 0.00 H new ATOM 0 HA ASP A 24 2.746 -9.771 -2.030 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.501 -8.571 -2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.142 -9.686 -1.216 1.00 0.00 H new ATOM 313 N ARG A 25 2.744 -8.372 0.053 1.00 0.00 N ATOM 314 CA ARG A 25 2.503 -7.499 1.195 1.00 0.00 C ATOM 315 C ARG A 25 3.765 -6.722 1.562 1.00 0.00 C ATOM 316 O ARG A 25 3.743 -5.496 1.665 1.00 0.00 O ATOM 317 CB ARG A 25 2.027 -8.316 2.397 1.00 0.00 C ATOM 318 CG ARG A 25 1.695 -7.471 3.616 1.00 0.00 C ATOM 319 CD ARG A 25 0.276 -6.927 3.546 1.00 0.00 C ATOM 320 NE ARG A 25 -0.217 -6.515 4.857 1.00 0.00 N ATOM 321 CZ ARG A 25 -1.490 -6.227 5.106 1.00 0.00 C ATOM 322 NH1 ARG A 25 -2.392 -6.305 4.138 1.00 0.00 N ATOM 323 NH2 ARG A 25 -1.862 -5.860 6.326 1.00 0.00 N ATOM 0 H ARG A 25 2.540 -9.357 0.224 1.00 0.00 H new ATOM 0 HA ARG A 25 1.726 -6.786 0.918 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.144 -8.887 2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.800 -9.037 2.665 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.812 -8.071 4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.400 -6.643 3.689 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.247 -6.077 2.864 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.385 -7.689 3.133 1.00 0.00 H new ATOM 0 HE ARG A 25 0.452 -6.444 5.624 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.110 -6.587 3.199 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.369 -6.083 4.332 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.170 -5.799 7.073 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.839 -5.639 6.516 1.00 0.00 H new ATOM 337 N SER A 26 4.863 -7.446 1.757 1.00 0.00 N ATOM 338 CA SER A 26 6.133 -6.825 2.117 1.00 0.00 C ATOM 339 C SER A 26 6.348 -5.535 1.332 1.00 0.00 C ATOM 340 O SER A 26 6.790 -4.527 1.883 1.00 0.00 O ATOM 341 CB SER A 26 7.289 -7.793 1.856 1.00 0.00 C ATOM 342 OG SER A 26 7.521 -7.947 0.466 1.00 0.00 O ATOM 0 H SER A 26 4.899 -8.462 1.672 1.00 0.00 H new ATOM 0 HA SER A 26 6.104 -6.583 3.179 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.193 -7.424 2.340 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.063 -8.763 2.300 1.00 0.00 H new ATOM 0 HG SER A 26 8.265 -8.569 0.325 1.00 0.00 H new ATOM 348 N ASN A 27 6.031 -5.574 0.042 1.00 0.00 N ATOM 349 CA ASN A 27 6.190 -4.408 -0.820 1.00 0.00 C ATOM 350 C ASN A 27 5.256 -3.282 -0.389 1.00 0.00 C ATOM 351 O ASN A 27 5.685 -2.142 -0.200 1.00 0.00 O ATOM 352 CB ASN A 27 5.916 -4.784 -2.277 1.00 0.00 C ATOM 353 CG ASN A 27 6.933 -5.768 -2.822 1.00 0.00 C ATOM 354 OD1 ASN A 27 7.890 -6.132 -2.137 1.00 0.00 O ATOM 355 ND2 ASN A 27 6.731 -6.204 -4.060 1.00 0.00 N ATOM 0 H ASN A 27 5.663 -6.400 -0.430 1.00 0.00 H new ATOM 0 HA ASN A 27 7.218 -4.058 -0.730 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.918 -5.216 -2.356 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.923 -3.882 -2.889 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.382 -6.867 -4.480 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.924 -5.876 -4.591 1.00 0.00 H new ATOM 362 N LEU A 28 3.978 -3.608 -0.234 1.00 0.00 N ATOM 363 CA LEU A 28 2.981 -2.624 0.175 1.00 0.00 C ATOM 364 C LEU A 28 3.445 -1.861 1.412 1.00 0.00 C ATOM 365 O LEU A 28 3.370 -0.633 1.461 1.00 0.00 O ATOM 366 CB LEU A 28 1.644 -3.311 0.458 1.00 0.00 C ATOM 367 CG LEU A 28 0.574 -2.447 1.128 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.182 -1.287 0.225 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.645 -3.286 1.480 1.00 0.00 C ATOM 0 H LEU A 28 3.607 -4.546 -0.385 1.00 0.00 H new ATOM 0 HA LEU A 28 2.852 -1.913 -0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.243 -3.684 -0.484 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.831 -4.179 1.091 1.00 0.00 H new ATOM 0 HG LEU A 28 0.988 -2.039 2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.580 -0.683 0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.058 -0.671 0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.213 -1.674 -0.714 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.396 -2.655 1.956 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.061 -3.723 0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.353 -4.082 2.165 1.00 0.00 H new ATOM 381 N PHE A 29 3.927 -2.597 2.408 1.00 0.00 N ATOM 382 CA PHE A 29 4.406 -1.990 3.645 1.00 0.00 C ATOM 383 C PHE A 29 5.483 -0.948 3.358 1.00 0.00 C ATOM 384 O PHE A 29 5.461 0.154 3.908 1.00 0.00 O ATOM 385 CB PHE A 29 4.955 -3.064 4.586 1.00 0.00 C ATOM 386 CG PHE A 29 3.897 -3.733 5.416 1.00 0.00 C ATOM 387 CD1 PHE A 29 3.182 -3.015 6.361 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.618 -5.080 5.251 1.00 0.00 C ATOM 389 CE1 PHE A 29 2.207 -3.627 7.125 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.644 -5.698 6.012 1.00 0.00 C ATOM 391 CZ PHE A 29 1.939 -4.971 6.952 1.00 0.00 C ATOM 0 H PHE A 29 3.996 -3.614 2.383 1.00 0.00 H new ATOM 0 HA PHE A 29 3.564 -1.492 4.126 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.475 -3.820 3.997 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.693 -2.612 5.249 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.389 -1.965 6.502 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.168 -5.653 4.519 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.655 -3.055 7.856 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.434 -6.748 5.872 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.180 -5.453 7.550 1.00 0.00 H new ATOM 401 N THR A 30 6.428 -1.305 2.494 1.00 0.00 N ATOM 402 CA THR A 30 7.516 -0.404 2.134 1.00 0.00 C ATOM 403 C THR A 30 6.980 0.907 1.572 1.00 0.00 C ATOM 404 O THR A 30 7.578 1.967 1.763 1.00 0.00 O ATOM 405 CB THR A 30 8.459 -1.046 1.099 1.00 0.00 C ATOM 406 OG1 THR A 30 8.995 -2.269 1.618 1.00 0.00 O ATOM 407 CG2 THR A 30 9.594 -0.100 0.742 1.00 0.00 C ATOM 0 H THR A 30 6.462 -2.213 2.030 1.00 0.00 H new ATOM 0 HA THR A 30 8.075 -0.203 3.048 1.00 0.00 H new ATOM 0 HB THR A 30 7.885 -1.255 0.197 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.278 -2.932 1.700 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.247 -0.575 0.010 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.184 0.818 0.321 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.166 0.136 1.639 1.00 0.00 H new ATOM 415 N HIS A 31 5.849 0.830 0.878 1.00 0.00 N ATOM 416 CA HIS A 31 5.232 2.013 0.288 1.00 0.00 C ATOM 417 C HIS A 31 4.452 2.799 1.338 1.00 0.00 C ATOM 418 O HIS A 31 4.520 4.027 1.382 1.00 0.00 O ATOM 419 CB HIS A 31 4.303 1.612 -0.859 1.00 0.00 C ATOM 420 CG HIS A 31 3.324 2.679 -1.238 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.662 3.771 -2.009 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.008 2.817 -0.949 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.597 4.536 -2.176 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.580 3.978 -1.543 1.00 0.00 N ATOM 0 H HIS A 31 5.341 -0.039 0.710 1.00 0.00 H new ATOM 0 HA HIS A 31 6.026 2.650 -0.103 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.905 1.357 -1.731 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.756 0.713 -0.575 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.589 3.959 -2.391 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.407 2.139 -0.361 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.564 5.460 -2.735 1.00 0.00 H new ATOM 432 N GLN A 32 3.713 2.083 2.178 1.00 0.00 N ATOM 433 CA GLN A 32 2.920 2.715 3.226 1.00 0.00 C ATOM 434 C GLN A 32 3.770 3.681 4.044 1.00 0.00 C ATOM 435 O GLN A 32 3.245 4.539 4.754 1.00 0.00 O ATOM 436 CB GLN A 32 2.308 1.654 4.142 1.00 0.00 C ATOM 437 CG GLN A 32 1.196 0.852 3.486 1.00 0.00 C ATOM 438 CD GLN A 32 0.427 0.002 4.478 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.933 -0.335 5.549 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.804 -0.351 4.126 1.00 0.00 N ATOM 0 H GLN A 32 3.646 1.065 2.154 1.00 0.00 H new ATOM 0 HA GLN A 32 2.118 3.279 2.750 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.093 0.972 4.469 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.916 2.140 5.035 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.507 1.534 2.987 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.622 0.209 2.716 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.184 -0.050 3.229 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.369 -0.924 4.753 1.00 0.00 H new ATOM 449 N LYS A 33 5.087 3.536 3.941 1.00 0.00 N ATOM 450 CA LYS A 33 6.011 4.396 4.670 1.00 0.00 C ATOM 451 C LYS A 33 5.688 5.868 4.433 1.00 0.00 C ATOM 452 O LYS A 33 5.649 6.663 5.372 1.00 0.00 O ATOM 453 CB LYS A 33 7.453 4.105 4.246 1.00 0.00 C ATOM 454 CG LYS A 33 8.018 2.830 4.847 1.00 0.00 C ATOM 455 CD LYS A 33 9.537 2.852 4.875 1.00 0.00 C ATOM 456 CE LYS A 33 10.124 2.593 3.496 1.00 0.00 C ATOM 457 NZ LYS A 33 11.612 2.622 3.512 1.00 0.00 N ATOM 0 H LYS A 33 5.538 2.830 3.359 1.00 0.00 H new ATOM 0 HA LYS A 33 5.901 4.185 5.734 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.496 4.035 3.159 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.085 4.945 4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.636 2.704 5.860 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.676 1.972 4.269 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.881 3.819 5.242 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.900 2.098 5.574 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.784 1.623 3.133 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.754 3.343 2.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.973 2.441 2.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.938 3.556 3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.967 1.889 4.159 1.00 0.00 H new ATOM 471 N ILE A 34 5.455 6.222 3.174 1.00 0.00 N ATOM 472 CA ILE A 34 5.133 7.598 2.815 1.00 0.00 C ATOM 473 C ILE A 34 3.812 8.033 3.440 1.00 0.00 C ATOM 474 O ILE A 34 3.476 9.218 3.446 1.00 0.00 O ATOM 475 CB ILE A 34 5.049 7.776 1.288 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.852 7.006 0.727 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.339 7.313 0.629 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.257 7.632 -0.514 1.00 0.00 C ATOM 0 H ILE A 34 5.483 5.576 2.385 1.00 0.00 H new ATOM 0 HA ILE A 34 5.939 8.223 3.201 1.00 0.00 H new ATOM 0 HB ILE A 34 4.911 8.835 1.068 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.162 5.987 0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.081 6.939 1.495 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.264 7.445 -0.450 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.174 7.902 1.010 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.505 6.260 0.855 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.413 7.032 -0.855 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.916 8.641 -0.284 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.013 7.674 -1.298 1.00 0.00 H new ATOM 490 N HIS A 35 3.066 7.068 3.968 1.00 0.00 N ATOM 491 CA HIS A 35 1.782 7.351 4.598 1.00 0.00 C ATOM 492 C HIS A 35 1.924 7.417 6.116 1.00 0.00 C ATOM 493 O HIS A 35 1.449 8.357 6.755 1.00 0.00 O ATOM 494 CB HIS A 35 0.755 6.284 4.217 1.00 0.00 C ATOM 495 CG HIS A 35 0.290 6.382 2.797 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.309 7.510 2.277 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.339 5.484 1.785 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.609 7.301 1.007 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.226 6.079 0.684 1.00 0.00 N ATOM 0 H HIS A 35 3.329 6.083 3.972 1.00 0.00 H new ATOM 0 HA HIS A 35 1.437 8.321 4.240 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.189 5.298 4.381 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.106 6.367 4.880 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.492 8.371 2.792 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.747 4.485 1.834 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.086 8.009 0.346 1.00 0.00 H new ATOM 507 N THR A 36 2.581 6.413 6.688 1.00 0.00 N ATOM 508 CA THR A 36 2.784 6.356 8.130 1.00 0.00 C ATOM 509 C THR A 36 4.082 7.048 8.530 1.00 0.00 C ATOM 510 O THR A 36 5.156 6.712 8.033 1.00 0.00 O ATOM 511 CB THR A 36 2.815 4.901 8.636 1.00 0.00 C ATOM 512 OG1 THR A 36 2.425 4.853 10.013 1.00 0.00 O ATOM 513 CG2 THR A 36 4.204 4.301 8.475 1.00 0.00 C ATOM 0 H THR A 36 2.982 5.628 6.174 1.00 0.00 H new ATOM 0 HA THR A 36 1.942 6.875 8.588 1.00 0.00 H new ATOM 0 HB THR A 36 2.114 4.317 8.040 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.446 3.925 10.327 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.201 3.274 8.839 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.485 4.312 7.422 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.922 4.887 9.049 1.00 0.00 H new ATOM 521 N GLY A 37 3.976 8.018 9.434 1.00 0.00 N ATOM 522 CA GLY A 37 5.150 8.742 9.886 1.00 0.00 C ATOM 523 C GLY A 37 4.961 10.245 9.828 1.00 0.00 C ATOM 524 O GLY A 37 3.858 10.729 9.576 1.00 0.00 O ATOM 0 H GLY A 37 3.099 8.315 9.861 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.383 8.447 10.909 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.005 8.462 9.271 1.00 0.00 H new ATOM 528 N GLU A 38 6.040 10.985 10.065 1.00 0.00 N ATOM 529 CA GLU A 38 5.987 12.442 10.041 1.00 0.00 C ATOM 530 C GLU A 38 7.146 13.016 9.231 1.00 0.00 C ATOM 531 O GLU A 38 8.294 12.601 9.389 1.00 0.00 O ATOM 532 CB GLU A 38 6.021 12.999 11.465 1.00 0.00 C ATOM 533 CG GLU A 38 4.754 12.723 12.257 1.00 0.00 C ATOM 534 CD GLU A 38 4.906 13.041 13.732 1.00 0.00 C ATOM 535 OE1 GLU A 38 5.741 13.908 14.068 1.00 0.00 O ATOM 536 OE2 GLU A 38 4.192 12.424 14.550 1.00 0.00 O ATOM 0 H GLU A 38 6.961 10.600 10.276 1.00 0.00 H new ATOM 0 HA GLU A 38 5.052 12.738 9.565 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.871 12.569 11.994 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.185 14.076 11.421 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.936 13.314 11.844 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.479 11.674 12.142 1.00 0.00 H new ATOM 543 N LYS A 39 6.837 13.972 8.362 1.00 0.00 N ATOM 544 CA LYS A 39 7.850 14.605 7.527 1.00 0.00 C ATOM 545 C LYS A 39 8.121 16.033 7.987 1.00 0.00 C ATOM 546 O LYS A 39 7.221 16.751 8.425 1.00 0.00 O ATOM 547 CB LYS A 39 7.406 14.605 6.062 1.00 0.00 C ATOM 548 CG LYS A 39 7.135 13.217 5.508 1.00 0.00 C ATOM 549 CD LYS A 39 8.386 12.605 4.900 1.00 0.00 C ATOM 550 CE LYS A 39 9.180 11.820 5.932 1.00 0.00 C ATOM 551 NZ LYS A 39 8.324 10.853 6.673 1.00 0.00 N ATOM 0 H LYS A 39 5.891 14.326 8.218 1.00 0.00 H new ATOM 0 HA LYS A 39 8.772 14.031 7.621 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.503 15.208 5.965 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.176 15.084 5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.764 12.572 6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.352 13.273 4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.107 11.947 4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.011 13.393 4.481 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.989 11.283 5.436 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.642 12.511 6.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.857 9.976 6.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.040 11.267 7.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.476 10.639 6.111 1.00 0.00 H new ATOM 565 N PRO A 40 9.389 16.459 7.886 1.00 0.00 N ATOM 566 CA PRO A 40 9.806 17.806 8.285 1.00 0.00 C ATOM 567 C PRO A 40 9.267 18.882 7.348 1.00 0.00 C ATOM 568 O PRO A 40 9.692 18.986 6.198 1.00 0.00 O ATOM 569 CB PRO A 40 11.333 17.743 8.204 1.00 0.00 C ATOM 570 CG PRO A 40 11.616 16.667 7.214 1.00 0.00 C ATOM 571 CD PRO A 40 10.513 15.658 7.373 1.00 0.00 C ATOM 0 HA PRO A 40 9.428 18.074 9.272 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.752 18.697 7.883 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.772 17.513 9.175 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.637 17.066 6.200 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.590 16.213 7.398 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.266 15.180 6.425 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.791 14.865 8.067 1.00 0.00 H new ATOM 579 N SER A 41 8.330 19.680 7.849 1.00 0.00 N ATOM 580 CA SER A 41 7.730 20.746 7.055 1.00 0.00 C ATOM 581 C SER A 41 8.801 21.537 6.310 1.00 0.00 C ATOM 582 O SER A 41 8.851 21.532 5.081 1.00 0.00 O ATOM 583 CB SER A 41 6.918 21.683 7.951 1.00 0.00 C ATOM 584 OG SER A 41 6.109 22.553 7.178 1.00 0.00 O ATOM 0 H SER A 41 7.970 19.609 8.801 1.00 0.00 H new ATOM 0 HA SER A 41 7.065 20.289 6.322 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.290 21.096 8.621 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.592 22.268 8.577 1.00 0.00 H new ATOM 0 HG SER A 41 5.599 23.141 7.774 1.00 0.00 H new ATOM 590 N GLY A 42 9.658 22.218 7.066 1.00 0.00 N ATOM 591 CA GLY A 42 10.717 23.005 6.462 1.00 0.00 C ATOM 592 C GLY A 42 11.667 23.586 7.491 1.00 0.00 C ATOM 593 O GLY A 42 11.274 23.928 8.606 1.00 0.00 O ATOM 0 H GLY A 42 9.637 22.238 8.086 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.278 22.381 5.766 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.277 23.815 5.880 1.00 0.00 H new ATOM 597 N PRO A 43 12.950 23.702 7.118 1.00 0.00 N ATOM 598 CA PRO A 43 13.986 24.243 8.003 1.00 0.00 C ATOM 599 C PRO A 43 13.818 25.739 8.243 1.00 0.00 C ATOM 600 O PRO A 43 14.598 26.352 8.973 1.00 0.00 O ATOM 601 CB PRO A 43 15.284 23.966 7.240 1.00 0.00 C ATOM 602 CG PRO A 43 14.875 23.895 5.809 1.00 0.00 C ATOM 603 CD PRO A 43 13.488 23.314 5.803 1.00 0.00 C ATOM 0 HA PRO A 43 13.954 23.790 8.994 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.016 24.757 7.404 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.744 23.033 7.567 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.886 24.884 5.351 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.562 23.271 5.237 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.887 23.717 4.988 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.506 22.231 5.680 1.00 0.00 H new ATOM 611 N SER A 44 12.796 26.323 7.626 1.00 0.00 N ATOM 612 CA SER A 44 12.528 27.749 7.771 1.00 0.00 C ATOM 613 C SER A 44 11.126 27.985 8.324 1.00 0.00 C ATOM 614 O SER A 44 10.365 27.042 8.540 1.00 0.00 O ATOM 615 CB SER A 44 12.683 28.458 6.424 1.00 0.00 C ATOM 616 OG SER A 44 11.578 28.191 5.577 1.00 0.00 O ATOM 0 H SER A 44 12.139 25.830 7.020 1.00 0.00 H new ATOM 0 HA SER A 44 13.251 28.160 8.475 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.772 29.533 6.583 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.603 28.130 5.941 1.00 0.00 H new ATOM 0 HG SER A 44 11.700 28.657 4.723 1.00 0.00 H new ATOM 622 N SER A 45 10.792 29.251 8.552 1.00 0.00 N ATOM 623 CA SER A 45 9.484 29.613 9.085 1.00 0.00 C ATOM 624 C SER A 45 9.082 31.014 8.634 1.00 0.00 C ATOM 625 O SER A 45 9.714 32.002 9.006 1.00 0.00 O ATOM 626 CB SER A 45 9.494 29.539 10.613 1.00 0.00 C ATOM 627 OG SER A 45 9.599 28.198 11.058 1.00 0.00 O ATOM 0 H SER A 45 11.409 30.044 8.376 1.00 0.00 H new ATOM 0 HA SER A 45 8.753 28.903 8.699 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.329 30.121 11.003 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.582 29.986 11.008 1.00 0.00 H new ATOM 0 HG SER A 45 9.719 27.606 10.286 1.00 0.00 H new ATOM 633 N GLY A 46 8.026 31.091 7.830 1.00 0.00 N ATOM 634 CA GLY A 46 7.558 32.374 7.342 1.00 0.00 C ATOM 635 C GLY A 46 6.655 32.239 6.132 1.00 0.00 C ATOM 636 O GLY A 46 6.881 31.351 5.312 1.00 0.00 O ATOM 0 H GLY A 46 7.487 30.287 7.508 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.019 32.888 8.138 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.415 32.996 7.084 1.00 0.00 H new TER 640 GLY A 46 HETATM 641 ZN ZN A 201 -0.250 4.553 -0.749 1.00 0.00 ZN