USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 303 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 Single : A 1 GLY N :NH3+ -109:sc= 0.0786 (180deg=0) USER MOD Single : A 2 SER OG : rot 17:sc= 0.39 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 41:sc= 0.347 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 33:sc= 0.287 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.143 USER MOD Single : A 29 HIS : no HD1:sc= -0.215 X(o=-0.21,f=-0.063) USER MOD Single : A 32 GLN : amide:sc=-0.00238 K(o=-0.0024,f=-1.5) USER MOD Single : A 33 GLN : amide:sc= -0.277 K(o=-0.28,f=-1.3) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 35:sc= 0.716 USER MOD Single : A 40 HIS : no HD1:sc= -0.272 K(o=-0.27,f=-0.94) USER MOD Single : A 41 SER OG : rot 180:sc= -0.166 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -94:sc= 0.00102 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -35.993 8.689 -2.723 1.00 0.00 N ATOM 2 CA GLY A 1 -34.793 8.077 -3.263 1.00 0.00 C ATOM 3 C GLY A 1 -33.531 8.804 -2.842 1.00 0.00 C ATOM 4 O GLY A 1 -33.589 9.941 -2.373 1.00 0.00 O ATOM 0 H1 GLY A 1 -36.397 8.073 -1.989 1.00 0.00 H new ATOM 0 H2 GLY A 1 -35.755 9.612 -2.308 1.00 0.00 H new ATOM 0 H3 GLY A 1 -36.688 8.821 -3.485 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -34.738 7.040 -2.933 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -34.854 8.063 -4.351 1.00 0.00 H new ATOM 8 N SER A 2 -32.388 8.147 -3.008 1.00 0.00 N ATOM 9 CA SER A 2 -31.107 8.736 -2.637 1.00 0.00 C ATOM 10 C SER A 2 -29.976 8.152 -3.479 1.00 0.00 C ATOM 11 O SER A 2 -29.806 6.936 -3.552 1.00 0.00 O ATOM 12 CB SER A 2 -30.825 8.501 -1.152 1.00 0.00 C ATOM 13 OG SER A 2 -30.547 7.136 -0.895 1.00 0.00 O ATOM 0 H SER A 2 -32.323 7.206 -3.397 1.00 0.00 H new ATOM 0 HA SER A 2 -31.160 9.808 -2.825 1.00 0.00 H new ATOM 0 HB2 SER A 2 -29.979 9.113 -0.838 1.00 0.00 H new ATOM 0 HB3 SER A 2 -31.684 8.818 -0.561 1.00 0.00 H new ATOM 0 HG SER A 2 -30.335 6.681 -1.737 1.00 0.00 H new ATOM 19 N SER A 3 -29.206 9.030 -4.114 1.00 0.00 N ATOM 20 CA SER A 3 -28.094 8.604 -4.955 1.00 0.00 C ATOM 21 C SER A 3 -27.009 7.930 -4.120 1.00 0.00 C ATOM 22 O SER A 3 -26.508 6.864 -4.476 1.00 0.00 O ATOM 23 CB SER A 3 -27.506 9.800 -5.706 1.00 0.00 C ATOM 24 OG SER A 3 -26.930 9.398 -6.936 1.00 0.00 O ATOM 0 H SER A 3 -29.332 10.041 -4.062 1.00 0.00 H new ATOM 0 HA SER A 3 -28.474 7.882 -5.678 1.00 0.00 H new ATOM 0 HB2 SER A 3 -28.288 10.537 -5.891 1.00 0.00 H new ATOM 0 HB3 SER A 3 -26.750 10.285 -5.088 1.00 0.00 H new ATOM 0 HG SER A 3 -26.563 10.181 -7.397 1.00 0.00 H new ATOM 30 N GLY A 4 -26.651 8.561 -3.006 1.00 0.00 N ATOM 31 CA GLY A 4 -25.628 8.010 -2.137 1.00 0.00 C ATOM 32 C GLY A 4 -24.250 8.045 -2.768 1.00 0.00 C ATOM 33 O GLY A 4 -23.690 7.004 -3.111 1.00 0.00 O ATOM 0 H GLY A 4 -27.051 9.444 -2.690 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.610 8.570 -1.202 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.884 6.980 -1.887 1.00 0.00 H new ATOM 37 N SER A 5 -23.703 9.247 -2.924 1.00 0.00 N ATOM 38 CA SER A 5 -22.384 9.414 -3.523 1.00 0.00 C ATOM 39 C SER A 5 -21.358 9.826 -2.472 1.00 0.00 C ATOM 40 O SER A 5 -21.399 10.940 -1.950 1.00 0.00 O ATOM 41 CB SER A 5 -22.437 10.461 -4.638 1.00 0.00 C ATOM 42 OG SER A 5 -23.024 11.666 -4.178 1.00 0.00 O ATOM 0 H SER A 5 -24.153 10.119 -2.644 1.00 0.00 H new ATOM 0 HA SER A 5 -22.080 8.457 -3.946 1.00 0.00 H new ATOM 0 HB2 SER A 5 -21.429 10.660 -5.003 1.00 0.00 H new ATOM 0 HB3 SER A 5 -23.010 10.072 -5.480 1.00 0.00 H new ATOM 0 HG SER A 5 -22.701 11.863 -3.274 1.00 0.00 H new ATOM 48 N SER A 6 -20.437 8.917 -2.166 1.00 0.00 N ATOM 49 CA SER A 6 -19.401 9.183 -1.175 1.00 0.00 C ATOM 50 C SER A 6 -18.248 9.970 -1.790 1.00 0.00 C ATOM 51 O SER A 6 -18.003 9.895 -2.994 1.00 0.00 O ATOM 52 CB SER A 6 -18.880 7.870 -0.586 1.00 0.00 C ATOM 53 OG SER A 6 -19.711 7.419 0.469 1.00 0.00 O ATOM 0 H SER A 6 -20.387 7.991 -2.590 1.00 0.00 H new ATOM 0 HA SER A 6 -19.842 9.782 -0.378 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.834 7.111 -1.367 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.864 8.011 -0.218 1.00 0.00 H new ATOM 0 HG SER A 6 -19.358 6.578 0.827 1.00 0.00 H new ATOM 59 N GLY A 7 -17.543 10.726 -0.954 1.00 0.00 N ATOM 60 CA GLY A 7 -16.424 11.517 -1.433 1.00 0.00 C ATOM 61 C GLY A 7 -15.680 12.209 -0.309 1.00 0.00 C ATOM 62 O GLY A 7 -16.039 13.316 0.096 1.00 0.00 O ATOM 0 H GLY A 7 -17.727 10.805 0.046 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.734 10.872 -1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.787 12.264 -2.138 1.00 0.00 H new ATOM 66 N THR A 8 -14.639 11.556 0.200 1.00 0.00 N ATOM 67 CA THR A 8 -13.844 12.114 1.286 1.00 0.00 C ATOM 68 C THR A 8 -12.353 11.939 1.022 1.00 0.00 C ATOM 69 O THR A 8 -11.875 10.823 0.821 1.00 0.00 O ATOM 70 CB THR A 8 -14.196 11.457 2.635 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.028 10.038 2.547 1.00 0.00 O ATOM 72 CG2 THR A 8 -15.627 11.780 3.037 1.00 0.00 C ATOM 0 H THR A 8 -14.328 10.640 -0.123 1.00 0.00 H new ATOM 0 HA THR A 8 -14.079 13.177 1.336 1.00 0.00 H new ATOM 0 HB THR A 8 -13.524 11.855 3.395 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.294 9.833 1.930 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.853 11.306 3.992 1.00 0.00 H new ATOM 0 HG22 THR A 8 -15.743 12.860 3.132 1.00 0.00 H new ATOM 0 HG23 THR A 8 -16.312 11.407 2.276 1.00 0.00 H new ATOM 80 N GLY A 9 -11.621 13.049 1.026 1.00 0.00 N ATOM 81 CA GLY A 9 -10.191 12.996 0.786 1.00 0.00 C ATOM 82 C GLY A 9 -9.721 14.082 -0.161 1.00 0.00 C ATOM 83 O GLY A 9 -9.966 14.012 -1.365 1.00 0.00 O ATOM 0 H GLY A 9 -11.993 13.984 1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.663 13.092 1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.931 12.021 0.374 1.00 0.00 H new ATOM 87 N GLU A 10 -9.046 15.089 0.384 1.00 0.00 N ATOM 88 CA GLU A 10 -8.544 16.196 -0.421 1.00 0.00 C ATOM 89 C GLU A 10 -7.037 16.360 -0.242 1.00 0.00 C ATOM 90 O GLU A 10 -6.576 17.288 0.423 1.00 0.00 O ATOM 91 CB GLU A 10 -9.257 17.496 -0.044 1.00 0.00 C ATOM 92 CG GLU A 10 -10.574 17.701 -0.774 1.00 0.00 C ATOM 93 CD GLU A 10 -11.555 18.545 0.018 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.242 19.723 0.286 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.635 18.025 0.369 1.00 0.00 O ATOM 0 H GLU A 10 -8.834 15.161 1.379 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.746 15.970 -1.468 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.442 17.501 1.030 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.598 18.337 -0.258 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.382 18.179 -1.735 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.023 16.730 -0.985 1.00 0.00 H new ATOM 102 N LYS A 11 -6.274 15.451 -0.839 1.00 0.00 N ATOM 103 CA LYS A 11 -4.819 15.492 -0.747 1.00 0.00 C ATOM 104 C LYS A 11 -4.181 15.281 -2.116 1.00 0.00 C ATOM 105 O LYS A 11 -4.806 14.771 -3.047 1.00 0.00 O ATOM 106 CB LYS A 11 -4.319 14.427 0.231 1.00 0.00 C ATOM 107 CG LYS A 11 -4.226 14.914 1.666 1.00 0.00 C ATOM 108 CD LYS A 11 -5.594 14.969 2.326 1.00 0.00 C ATOM 109 CE LYS A 11 -5.495 14.775 3.831 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.837 14.748 4.476 1.00 0.00 N ATOM 0 H LYS A 11 -6.639 14.676 -1.392 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.531 16.477 -0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.987 13.567 0.191 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.336 14.083 -0.091 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.573 14.252 2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.771 15.904 1.686 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.064 15.929 2.112 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.236 14.198 1.900 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.971 13.843 4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.901 15.580 4.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.727 14.614 5.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.327 15.647 4.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.396 13.964 4.083 1.00 0.00 H new ATOM 124 N PRO A 12 -2.907 15.680 -2.244 1.00 0.00 N ATOM 125 CA PRO A 12 -2.156 15.542 -3.496 1.00 0.00 C ATOM 126 C PRO A 12 -1.836 14.088 -3.823 1.00 0.00 C ATOM 127 O PRO A 12 -1.448 13.765 -4.946 1.00 0.00 O ATOM 128 CB PRO A 12 -0.869 16.325 -3.226 1.00 0.00 C ATOM 129 CG PRO A 12 -0.709 16.290 -1.745 1.00 0.00 C ATOM 130 CD PRO A 12 -2.101 16.296 -1.177 1.00 0.00 C ATOM 0 HA PRO A 12 -2.722 15.908 -4.353 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.015 15.869 -3.727 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.944 17.349 -3.592 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.164 15.399 -1.432 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.141 17.151 -1.394 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.159 15.726 -0.250 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.439 17.308 -0.951 1.00 0.00 H new ATOM 138 N TYR A 13 -2.002 13.214 -2.836 1.00 0.00 N ATOM 139 CA TYR A 13 -1.729 11.794 -3.018 1.00 0.00 C ATOM 140 C TYR A 13 -2.832 10.942 -2.397 1.00 0.00 C ATOM 141 O TYR A 13 -3.636 11.430 -1.602 1.00 0.00 O ATOM 142 CB TYR A 13 -0.379 11.429 -2.400 1.00 0.00 C ATOM 143 CG TYR A 13 0.706 12.447 -2.670 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.333 12.511 -3.908 1.00 0.00 C ATOM 145 CD2 TYR A 13 1.104 13.345 -1.687 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.325 13.439 -4.159 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.093 14.278 -1.930 1.00 0.00 C ATOM 148 CZ TYR A 13 2.701 14.321 -3.167 1.00 0.00 C ATOM 149 OH TYR A 13 3.689 15.247 -3.413 1.00 0.00 O ATOM 0 H TYR A 13 -2.325 13.465 -1.901 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.698 11.591 -4.089 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.501 11.317 -1.323 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.062 10.461 -2.787 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.040 11.823 -4.688 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.632 13.313 -0.716 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.804 13.474 -5.127 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.389 14.970 -1.155 1.00 0.00 H new ATOM 0 HH TYR A 13 3.833 15.792 -2.612 1.00 0.00 H new ATOM 159 N LYS A 14 -2.864 9.666 -2.766 1.00 0.00 N ATOM 160 CA LYS A 14 -3.866 8.744 -2.245 1.00 0.00 C ATOM 161 C LYS A 14 -3.568 7.313 -2.682 1.00 0.00 C ATOM 162 O LYS A 14 -3.203 7.068 -3.832 1.00 0.00 O ATOM 163 CB LYS A 14 -5.262 9.153 -2.720 1.00 0.00 C ATOM 164 CG LYS A 14 -6.365 8.229 -2.233 1.00 0.00 C ATOM 165 CD LYS A 14 -7.694 8.958 -2.122 1.00 0.00 C ATOM 166 CE LYS A 14 -8.475 8.893 -3.426 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.787 9.590 -3.321 1.00 0.00 N ATOM 0 H LYS A 14 -2.207 9.247 -3.424 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.832 8.788 -1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.471 10.166 -2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.274 9.176 -3.810 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.466 7.388 -2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.093 7.816 -1.261 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.286 8.518 -1.320 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.518 10.000 -1.854 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.887 9.344 -4.225 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.638 7.851 -3.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.289 9.524 -4.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.359 9.143 -2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.631 10.591 -3.084 1.00 0.00 H new ATOM 181 N CYS A 15 -3.726 6.372 -1.757 1.00 0.00 N ATOM 182 CA CYS A 15 -3.475 4.965 -2.047 1.00 0.00 C ATOM 183 C CYS A 15 -4.485 4.429 -3.057 1.00 0.00 C ATOM 184 O CYS A 15 -5.475 5.089 -3.371 1.00 0.00 O ATOM 185 CB CYS A 15 -3.536 4.139 -0.760 1.00 0.00 C ATOM 186 SG CYS A 15 -2.603 2.576 -0.835 1.00 0.00 S ATOM 0 H CYS A 15 -4.027 6.558 -0.800 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.477 4.881 -2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.151 4.740 0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.579 3.917 -0.532 1.00 0.00 H new ATOM 191 N SER A 16 -4.228 3.226 -3.561 1.00 0.00 N ATOM 192 CA SER A 16 -5.113 2.602 -4.538 1.00 0.00 C ATOM 193 C SER A 16 -5.589 1.238 -4.046 1.00 0.00 C ATOM 194 O SER A 16 -6.684 0.791 -4.386 1.00 0.00 O ATOM 195 CB SER A 16 -4.397 2.450 -5.882 1.00 0.00 C ATOM 196 OG SER A 16 -3.154 1.789 -5.726 1.00 0.00 O ATOM 0 H SER A 16 -3.415 2.664 -3.309 1.00 0.00 H new ATOM 0 HA SER A 16 -5.983 3.246 -4.668 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.027 1.888 -6.572 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.237 3.433 -6.325 1.00 0.00 H new ATOM 0 HG SER A 16 -2.717 1.703 -6.599 1.00 0.00 H new ATOM 202 N ASP A 17 -4.758 0.583 -3.244 1.00 0.00 N ATOM 203 CA ASP A 17 -5.093 -0.730 -2.703 1.00 0.00 C ATOM 204 C ASP A 17 -6.241 -0.629 -1.704 1.00 0.00 C ATOM 205 O ASP A 17 -7.166 -1.441 -1.721 1.00 0.00 O ATOM 206 CB ASP A 17 -3.869 -1.356 -2.032 1.00 0.00 C ATOM 207 CG ASP A 17 -4.207 -2.635 -1.291 1.00 0.00 C ATOM 208 OD1 ASP A 17 -5.215 -3.279 -1.649 1.00 0.00 O ATOM 209 OD2 ASP A 17 -3.463 -2.992 -0.353 1.00 0.00 O ATOM 0 H ASP A 17 -3.847 0.939 -2.954 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.410 -1.367 -3.529 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.112 -1.566 -2.787 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.434 -0.640 -1.335 1.00 0.00 H new ATOM 214 N CYS A 18 -6.174 0.372 -0.833 1.00 0.00 N ATOM 215 CA CYS A 18 -7.206 0.579 0.176 1.00 0.00 C ATOM 216 C CYS A 18 -7.921 1.910 -0.043 1.00 0.00 C ATOM 217 O CYS A 18 -9.139 2.004 0.108 1.00 0.00 O ATOM 218 CB CYS A 18 -6.594 0.541 1.577 1.00 0.00 C ATOM 219 SG CYS A 18 -5.364 1.849 1.887 1.00 0.00 S ATOM 0 H CYS A 18 -5.415 1.053 -0.806 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.936 -0.225 0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.393 0.627 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.123 -0.430 1.730 1.00 0.00 H new ATOM 224 N GLY A 19 -7.155 2.936 -0.401 1.00 0.00 N ATOM 225 CA GLY A 19 -7.732 4.246 -0.635 1.00 0.00 C ATOM 226 C GLY A 19 -7.541 5.183 0.542 1.00 0.00 C ATOM 227 O GLY A 19 -8.474 5.429 1.307 1.00 0.00 O ATOM 0 H GLY A 19 -6.145 2.883 -0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.278 4.686 -1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.797 4.139 -0.841 1.00 0.00 H new ATOM 231 N LYS A 20 -6.328 5.705 0.689 1.00 0.00 N ATOM 232 CA LYS A 20 -6.016 6.619 1.781 1.00 0.00 C ATOM 233 C LYS A 20 -5.289 7.857 1.264 1.00 0.00 C ATOM 234 O LYS A 20 -4.156 7.771 0.793 1.00 0.00 O ATOM 235 CB LYS A 20 -5.159 5.914 2.835 1.00 0.00 C ATOM 236 CG LYS A 20 -5.317 6.489 4.232 1.00 0.00 C ATOM 237 CD LYS A 20 -4.406 5.792 5.228 1.00 0.00 C ATOM 238 CE LYS A 20 -4.739 6.186 6.659 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.362 7.597 6.948 1.00 0.00 N ATOM 0 H LYS A 20 -5.545 5.510 0.065 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.955 6.934 2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.420 4.856 2.855 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.111 5.978 2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.091 7.555 4.215 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.354 6.388 4.553 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.501 4.712 5.115 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.368 6.045 5.012 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.807 6.052 6.833 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.218 5.522 7.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.605 7.827 7.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.339 7.719 6.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.878 8.233 6.307 1.00 0.00 H new ATOM 253 N ALA A 21 -5.949 9.007 1.358 1.00 0.00 N ATOM 254 CA ALA A 21 -5.364 10.262 0.902 1.00 0.00 C ATOM 255 C ALA A 21 -4.268 10.733 1.853 1.00 0.00 C ATOM 256 O ALA A 21 -4.480 10.827 3.062 1.00 0.00 O ATOM 257 CB ALA A 21 -6.441 11.327 0.766 1.00 0.00 C ATOM 0 H ALA A 21 -6.888 9.095 1.746 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.913 10.091 -0.075 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.990 12.259 0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.188 10.999 0.043 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.918 11.487 1.733 1.00 0.00 H new ATOM 263 N PHE A 22 -3.097 11.028 1.298 1.00 0.00 N ATOM 264 CA PHE A 22 -1.967 11.488 2.097 1.00 0.00 C ATOM 265 C PHE A 22 -1.548 12.897 1.686 1.00 0.00 C ATOM 266 O PHE A 22 -1.339 13.175 0.505 1.00 0.00 O ATOM 267 CB PHE A 22 -0.785 10.528 1.948 1.00 0.00 C ATOM 268 CG PHE A 22 -1.126 9.102 2.275 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.160 8.669 3.591 1.00 0.00 C ATOM 270 CD2 PHE A 22 -1.413 8.196 1.267 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.473 7.357 3.894 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.727 6.883 1.564 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.758 6.464 2.880 1.00 0.00 C ATOM 0 H PHE A 22 -2.906 10.957 0.299 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.278 11.511 3.141 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.413 10.579 0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.025 10.858 2.599 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.940 9.364 4.388 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.391 8.519 0.237 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.495 7.031 4.923 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.948 6.186 0.769 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.005 5.439 3.115 1.00 0.00 H new ATOM 283 N THR A 23 -1.427 13.783 2.670 1.00 0.00 N ATOM 284 CA THR A 23 -1.035 15.163 2.411 1.00 0.00 C ATOM 285 C THR A 23 0.386 15.237 1.865 1.00 0.00 C ATOM 286 O THR A 23 0.720 16.140 1.098 1.00 0.00 O ATOM 287 CB THR A 23 -1.129 16.021 3.687 1.00 0.00 C ATOM 288 OG1 THR A 23 -0.732 17.367 3.401 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.250 15.451 4.789 1.00 0.00 C ATOM 0 H THR A 23 -1.595 13.569 3.653 1.00 0.00 H new ATOM 0 HA THR A 23 -1.728 15.555 1.666 1.00 0.00 H new ATOM 0 HB THR A 23 -2.164 16.012 4.029 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.796 17.907 4.216 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.333 16.074 5.680 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.573 14.437 5.024 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.787 15.433 4.454 1.00 0.00 H new ATOM 297 N ARG A 24 1.220 14.283 2.266 1.00 0.00 N ATOM 298 CA ARG A 24 2.606 14.241 1.816 1.00 0.00 C ATOM 299 C ARG A 24 2.887 12.959 1.039 1.00 0.00 C ATOM 300 O ARG A 24 2.307 11.910 1.319 1.00 0.00 O ATOM 301 CB ARG A 24 3.555 14.344 3.012 1.00 0.00 C ATOM 302 CG ARG A 24 3.264 15.528 3.920 1.00 0.00 C ATOM 303 CD ARG A 24 4.501 15.952 4.696 1.00 0.00 C ATOM 304 NE ARG A 24 4.847 14.994 5.742 1.00 0.00 N ATOM 305 CZ ARG A 24 5.744 15.235 6.692 1.00 0.00 C ATOM 306 NH1 ARG A 24 6.383 16.396 6.726 1.00 0.00 N ATOM 307 NH2 ARG A 24 6.004 14.313 7.610 1.00 0.00 N ATOM 0 H ARG A 24 0.960 13.529 2.902 1.00 0.00 H new ATOM 0 HA ARG A 24 2.773 15.090 1.153 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.492 13.425 3.595 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.579 14.420 2.647 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.903 16.365 3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.468 15.266 4.617 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.341 16.058 4.009 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.330 16.931 5.144 1.00 0.00 H new ATOM 0 HE ARG A 24 4.374 14.090 5.744 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.187 17.107 6.022 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.071 16.578 7.457 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.515 13.418 7.587 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.693 14.499 8.339 1.00 0.00 H new ATOM 321 N LYS A 25 3.782 13.050 0.061 1.00 0.00 N ATOM 322 CA LYS A 25 4.142 11.899 -0.758 1.00 0.00 C ATOM 323 C LYS A 25 4.572 10.724 0.115 1.00 0.00 C ATOM 324 O LYS A 25 4.117 9.597 -0.076 1.00 0.00 O ATOM 325 CB LYS A 25 5.267 12.267 -1.727 1.00 0.00 C ATOM 326 CG LYS A 25 5.558 11.192 -2.759 1.00 0.00 C ATOM 327 CD LYS A 25 4.651 11.322 -3.971 1.00 0.00 C ATOM 328 CE LYS A 25 5.311 10.768 -5.224 1.00 0.00 C ATOM 329 NZ LYS A 25 6.121 11.800 -5.927 1.00 0.00 N ATOM 0 H LYS A 25 4.272 13.911 -0.184 1.00 0.00 H new ATOM 0 HA LYS A 25 3.263 11.602 -1.329 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.004 13.191 -2.242 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.175 12.467 -1.157 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.599 11.261 -3.074 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.426 10.208 -2.308 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.717 10.792 -3.786 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.397 12.371 -4.126 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.949 9.926 -4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.545 10.386 -5.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.554 11.383 -6.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.508 12.592 -6.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.868 12.147 -5.292 1.00 0.00 H new ATOM 343 N SER A 26 5.451 10.997 1.075 1.00 0.00 N ATOM 344 CA SER A 26 5.944 9.962 1.976 1.00 0.00 C ATOM 345 C SER A 26 4.789 9.157 2.563 1.00 0.00 C ATOM 346 O SER A 26 4.757 7.931 2.461 1.00 0.00 O ATOM 347 CB SER A 26 6.770 10.587 3.102 1.00 0.00 C ATOM 348 OG SER A 26 6.004 11.530 3.832 1.00 0.00 O ATOM 0 H SER A 26 5.836 11.926 1.248 1.00 0.00 H new ATOM 0 HA SER A 26 6.579 9.287 1.401 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.126 9.805 3.773 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.651 11.074 2.684 1.00 0.00 H new ATOM 0 HG SER A 26 6.553 11.914 4.547 1.00 0.00 H new ATOM 354 N GLY A 27 3.841 9.857 3.179 1.00 0.00 N ATOM 355 CA GLY A 27 2.697 9.193 3.774 1.00 0.00 C ATOM 356 C GLY A 27 2.192 8.039 2.930 1.00 0.00 C ATOM 357 O GLY A 27 1.679 7.052 3.458 1.00 0.00 O ATOM 0 H GLY A 27 3.845 10.872 3.276 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.969 8.824 4.763 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.893 9.916 3.913 1.00 0.00 H new ATOM 361 N LEU A 28 2.336 8.163 1.615 1.00 0.00 N ATOM 362 CA LEU A 28 1.889 7.123 0.695 1.00 0.00 C ATOM 363 C LEU A 28 2.987 6.089 0.468 1.00 0.00 C ATOM 364 O LEU A 28 2.739 4.884 0.517 1.00 0.00 O ATOM 365 CB LEU A 28 1.471 7.741 -0.640 1.00 0.00 C ATOM 366 CG LEU A 28 1.213 6.759 -1.783 1.00 0.00 C ATOM 367 CD1 LEU A 28 0.051 5.839 -1.445 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.943 7.508 -3.080 1.00 0.00 C ATOM 0 H LEU A 28 2.759 8.973 1.162 1.00 0.00 H new ATOM 0 HA LEU A 28 1.030 6.622 1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.565 8.326 -0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.248 8.437 -0.954 1.00 0.00 H new ATOM 0 HG LEU A 28 2.105 6.148 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.117 5.147 -2.270 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.284 5.276 -0.541 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.848 6.433 -1.281 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.762 6.793 -3.882 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.067 8.145 -2.957 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.807 8.124 -3.331 1.00 0.00 H new ATOM 380 N HIS A 29 4.202 6.568 0.222 1.00 0.00 N ATOM 381 CA HIS A 29 5.340 5.684 -0.009 1.00 0.00 C ATOM 382 C HIS A 29 5.482 4.674 1.125 1.00 0.00 C ATOM 383 O HIS A 29 5.396 3.465 0.906 1.00 0.00 O ATOM 384 CB HIS A 29 6.626 6.499 -0.147 1.00 0.00 C ATOM 385 CG HIS A 29 6.855 7.028 -1.530 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.629 8.139 -1.792 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.408 6.590 -2.730 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.646 8.363 -3.094 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.914 7.437 -3.686 1.00 0.00 N ATOM 0 H HIS A 29 4.424 7.562 0.177 1.00 0.00 H new ATOM 0 HA HIS A 29 5.163 5.139 -0.936 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.593 7.335 0.552 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.473 5.876 0.140 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.772 5.734 -2.904 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.170 9.167 -3.590 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.751 7.363 -4.690 1.00 0.00 H new ATOM 397 N ILE A 30 5.702 5.177 2.335 1.00 0.00 N ATOM 398 CA ILE A 30 5.857 4.318 3.502 1.00 0.00 C ATOM 399 C ILE A 30 4.611 3.468 3.728 1.00 0.00 C ATOM 400 O ILE A 30 4.703 2.304 4.119 1.00 0.00 O ATOM 401 CB ILE A 30 6.140 5.141 4.773 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.405 5.982 4.591 1.00 0.00 C ATOM 403 CG2 ILE A 30 6.276 4.223 5.979 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.143 7.346 3.992 1.00 0.00 C ATOM 0 H ILE A 30 5.777 6.175 2.533 1.00 0.00 H new ATOM 0 HA ILE A 30 6.708 3.666 3.304 1.00 0.00 H new ATOM 0 HB ILE A 30 5.301 5.815 4.947 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.891 6.106 5.559 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.102 5.441 3.951 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.476 4.819 6.869 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.351 3.664 6.117 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.099 3.527 5.816 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.084 7.886 3.892 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.685 7.230 3.010 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.471 7.906 4.642 1.00 0.00 H new ATOM 416 N HIS A 31 3.446 4.056 3.476 1.00 0.00 N ATOM 417 CA HIS A 31 2.181 3.351 3.649 1.00 0.00 C ATOM 418 C HIS A 31 2.104 2.138 2.728 1.00 0.00 C ATOM 419 O HIS A 31 1.684 1.058 3.143 1.00 0.00 O ATOM 420 CB HIS A 31 1.007 4.292 3.372 1.00 0.00 C ATOM 421 CG HIS A 31 -0.298 3.581 3.183 1.00 0.00 C ATOM 422 ND1 HIS A 31 -0.945 2.912 4.200 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.077 3.439 2.085 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.065 2.388 3.736 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.169 2.693 2.455 1.00 0.00 N ATOM 0 H HIS A 31 3.352 5.018 3.151 1.00 0.00 H new ATOM 0 HA HIS A 31 2.125 3.005 4.681 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.912 4.995 4.200 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.225 4.878 2.479 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.611 2.834 5.161 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.877 3.838 1.102 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.775 1.808 4.307 1.00 0.00 H new ATOM 433 N GLN A 32 2.513 2.324 1.477 1.00 0.00 N ATOM 434 CA GLN A 32 2.488 1.244 0.498 1.00 0.00 C ATOM 435 C GLN A 32 3.212 0.011 1.029 1.00 0.00 C ATOM 436 O GLN A 32 2.722 -1.111 0.900 1.00 0.00 O ATOM 437 CB GLN A 32 3.130 1.702 -0.813 1.00 0.00 C ATOM 438 CG GLN A 32 2.204 2.532 -1.687 1.00 0.00 C ATOM 439 CD GLN A 32 1.276 1.679 -2.530 1.00 0.00 C ATOM 440 OE1 GLN A 32 0.368 1.030 -2.010 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.500 1.677 -3.839 1.00 0.00 N ATOM 0 H GLN A 32 2.865 3.211 1.118 1.00 0.00 H new ATOM 0 HA GLN A 32 1.447 0.979 0.312 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.022 2.286 -0.586 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.456 0.826 -1.373 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.610 3.193 -1.055 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.801 3.168 -2.341 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.264 2.230 -4.226 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.908 1.122 -4.457 1.00 0.00 H new ATOM 450 N GLN A 33 4.380 0.228 1.625 1.00 0.00 N ATOM 451 CA GLN A 33 5.172 -0.867 2.174 1.00 0.00 C ATOM 452 C GLN A 33 4.309 -1.783 3.036 1.00 0.00 C ATOM 453 O GLN A 33 4.432 -3.006 2.974 1.00 0.00 O ATOM 454 CB GLN A 33 6.337 -0.318 2.999 1.00 0.00 C ATOM 455 CG GLN A 33 7.455 0.272 2.155 1.00 0.00 C ATOM 456 CD GLN A 33 8.253 -0.787 1.421 1.00 0.00 C ATOM 457 OE1 GLN A 33 7.792 -1.351 0.428 1.00 0.00 O ATOM 458 NE2 GLN A 33 9.458 -1.063 1.905 1.00 0.00 N ATOM 0 H GLN A 33 4.799 1.151 1.740 1.00 0.00 H new ATOM 0 HA GLN A 33 5.569 -1.449 1.342 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.962 0.448 3.677 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.743 -1.119 3.617 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.030 0.968 1.432 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.124 0.847 2.795 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.801 -0.572 2.730 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.041 -1.766 1.451 1.00 0.00 H new ATOM 467 N SER A 34 3.438 -1.182 3.840 1.00 0.00 N ATOM 468 CA SER A 34 2.558 -1.944 4.719 1.00 0.00 C ATOM 469 C SER A 34 1.860 -3.063 3.951 1.00 0.00 C ATOM 470 O SER A 34 1.928 -4.231 4.335 1.00 0.00 O ATOM 471 CB SER A 34 1.517 -1.022 5.357 1.00 0.00 C ATOM 472 OG SER A 34 0.733 -1.720 6.309 1.00 0.00 O ATOM 0 H SER A 34 3.323 -0.170 3.901 1.00 0.00 H new ATOM 0 HA SER A 34 3.167 -2.391 5.504 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.017 -0.182 5.839 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.871 -0.607 4.583 1.00 0.00 H new ATOM 0 HG SER A 34 0.077 -1.109 6.704 1.00 0.00 H new ATOM 478 N HIS A 35 1.189 -2.697 2.864 1.00 0.00 N ATOM 479 CA HIS A 35 0.478 -3.669 2.040 1.00 0.00 C ATOM 480 C HIS A 35 1.376 -4.856 1.704 1.00 0.00 C ATOM 481 O HIS A 35 1.014 -6.009 1.942 1.00 0.00 O ATOM 482 CB HIS A 35 -0.020 -3.011 0.753 1.00 0.00 C ATOM 483 CG HIS A 35 -1.097 -1.995 0.978 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.136 -2.182 1.866 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.291 -0.774 0.426 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.923 -1.121 1.848 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.432 -0.252 0.983 1.00 0.00 N ATOM 0 H HIS A 35 1.122 -1.735 2.533 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.378 -4.033 2.608 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.821 -2.532 0.251 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.395 -3.783 0.081 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.275 -3.010 2.446 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.665 -0.299 -0.315 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.816 -0.987 2.440 1.00 0.00 H new ATOM 495 N THR A 36 2.549 -4.567 1.149 1.00 0.00 N ATOM 496 CA THR A 36 3.497 -5.609 0.779 1.00 0.00 C ATOM 497 C THR A 36 4.271 -6.106 1.995 1.00 0.00 C ATOM 498 O THR A 36 5.176 -5.432 2.485 1.00 0.00 O ATOM 499 CB THR A 36 4.496 -5.109 -0.282 1.00 0.00 C ATOM 500 OG1 THR A 36 5.166 -3.935 0.191 1.00 0.00 O ATOM 501 CG2 THR A 36 3.786 -4.801 -1.591 1.00 0.00 C ATOM 0 H THR A 36 2.865 -3.619 0.946 1.00 0.00 H new ATOM 0 HA THR A 36 2.916 -6.431 0.361 1.00 0.00 H new ATOM 0 HB THR A 36 5.227 -5.897 -0.461 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.310 -4.008 1.158 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.512 -4.450 -2.325 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.302 -5.704 -1.963 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.035 -4.029 -1.425 1.00 0.00 H new ATOM 509 N GLY A 37 3.908 -7.291 2.478 1.00 0.00 N ATOM 510 CA GLY A 37 4.579 -7.858 3.633 1.00 0.00 C ATOM 511 C GLY A 37 4.195 -9.304 3.874 1.00 0.00 C ATOM 512 O GLY A 37 4.652 -10.201 3.165 1.00 0.00 O ATOM 0 H GLY A 37 3.162 -7.868 2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.658 -7.790 3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.335 -7.268 4.517 1.00 0.00 H new ATOM 516 N GLU A 38 3.354 -9.532 4.878 1.00 0.00 N ATOM 517 CA GLU A 38 2.911 -10.881 5.212 1.00 0.00 C ATOM 518 C GLU A 38 1.448 -11.083 4.830 1.00 0.00 C ATOM 519 O GLU A 38 0.689 -11.724 5.557 1.00 0.00 O ATOM 520 CB GLU A 38 3.102 -11.149 6.706 1.00 0.00 C ATOM 521 CG GLU A 38 2.325 -10.196 7.599 1.00 0.00 C ATOM 522 CD GLU A 38 3.069 -8.900 7.858 1.00 0.00 C ATOM 523 OE1 GLU A 38 4.314 -8.901 7.759 1.00 0.00 O ATOM 524 OE2 GLU A 38 2.406 -7.886 8.159 1.00 0.00 O ATOM 0 H GLU A 38 2.966 -8.801 5.474 1.00 0.00 H new ATOM 0 HA GLU A 38 3.517 -11.586 4.644 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.795 -12.171 6.925 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.163 -11.076 6.947 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.364 -9.972 7.136 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.114 -10.686 8.550 1.00 0.00 H new ATOM 531 N ARG A 39 1.060 -10.532 3.685 1.00 0.00 N ATOM 532 CA ARG A 39 -0.312 -10.650 3.206 1.00 0.00 C ATOM 533 C ARG A 39 -0.571 -12.041 2.635 1.00 0.00 C ATOM 534 O ARG A 39 0.200 -12.540 1.814 1.00 0.00 O ATOM 535 CB ARG A 39 -0.597 -9.588 2.142 1.00 0.00 C ATOM 536 CG ARG A 39 -2.029 -9.605 1.634 1.00 0.00 C ATOM 537 CD ARG A 39 -2.186 -8.753 0.384 1.00 0.00 C ATOM 538 NE ARG A 39 -1.742 -9.456 -0.817 1.00 0.00 N ATOM 539 CZ ARG A 39 -1.612 -8.874 -2.004 1.00 0.00 C ATOM 540 NH1 ARG A 39 -1.892 -7.585 -2.148 1.00 0.00 N ATOM 541 NH2 ARG A 39 -1.202 -9.580 -3.050 1.00 0.00 N ATOM 0 H ARG A 39 1.676 -9.999 3.071 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.980 -10.494 4.053 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.379 -8.603 2.556 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.080 -9.738 1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.327 -10.631 1.417 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.697 -9.237 2.413 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.231 -8.466 0.270 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.613 -7.833 0.498 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.520 -10.448 -0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.208 -7.039 -1.346 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.791 -7.140 -3.060 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.986 -10.571 -2.943 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.103 -9.132 -3.961 1.00 0.00 H new ATOM 555 N HIS A 40 -1.661 -12.662 3.074 1.00 0.00 N ATOM 556 CA HIS A 40 -2.022 -13.996 2.607 1.00 0.00 C ATOM 557 C HIS A 40 -3.510 -14.073 2.279 1.00 0.00 C ATOM 558 O HIS A 40 -4.358 -13.919 3.158 1.00 0.00 O ATOM 559 CB HIS A 40 -1.665 -15.043 3.662 1.00 0.00 C ATOM 560 CG HIS A 40 -2.224 -16.402 3.370 1.00 0.00 C ATOM 561 ND1 HIS A 40 -3.511 -16.773 3.697 1.00 0.00 N ATOM 562 CD2 HIS A 40 -1.663 -17.481 2.776 1.00 0.00 C ATOM 563 CE1 HIS A 40 -3.717 -18.021 3.319 1.00 0.00 C ATOM 564 NE2 HIS A 40 -2.611 -18.474 2.756 1.00 0.00 N ATOM 0 H HIS A 40 -2.310 -12.263 3.752 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.457 -14.201 1.698 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -0.580 -15.114 3.739 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.032 -14.709 4.632 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.657 -17.548 2.390 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.634 -18.577 3.448 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -2.482 -19.409 2.369 1.00 0.00 H new ATOM 572 N SER A 41 -3.820 -14.311 1.008 1.00 0.00 N ATOM 573 CA SER A 41 -5.205 -14.403 0.564 1.00 0.00 C ATOM 574 C SER A 41 -5.444 -15.699 -0.205 1.00 0.00 C ATOM 575 O SER A 41 -4.504 -16.426 -0.526 1.00 0.00 O ATOM 576 CB SER A 41 -5.563 -13.202 -0.314 1.00 0.00 C ATOM 577 OG SER A 41 -6.941 -13.204 -0.644 1.00 0.00 O ATOM 0 H SER A 41 -3.130 -14.443 0.268 1.00 0.00 H new ATOM 0 HA SER A 41 -5.844 -14.401 1.447 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.312 -12.278 0.208 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.967 -13.224 -1.227 1.00 0.00 H new ATOM 0 HG SER A 41 -7.144 -12.426 -1.204 1.00 0.00 H new ATOM 583 N GLY A 42 -6.710 -15.982 -0.498 1.00 0.00 N ATOM 584 CA GLY A 42 -7.051 -17.190 -1.227 1.00 0.00 C ATOM 585 C GLY A 42 -7.748 -16.897 -2.540 1.00 0.00 C ATOM 586 O GLY A 42 -8.975 -16.917 -2.634 1.00 0.00 O ATOM 0 H GLY A 42 -7.505 -15.396 -0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.144 -17.762 -1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.696 -17.814 -0.608 1.00 0.00 H new ATOM 590 N PRO A 43 -6.956 -16.615 -3.585 1.00 0.00 N ATOM 591 CA PRO A 43 -7.483 -16.311 -4.919 1.00 0.00 C ATOM 592 C PRO A 43 -8.101 -17.532 -5.591 1.00 0.00 C ATOM 593 O PRO A 43 -8.722 -17.423 -6.648 1.00 0.00 O ATOM 594 CB PRO A 43 -6.246 -15.844 -5.691 1.00 0.00 C ATOM 595 CG PRO A 43 -5.099 -16.493 -4.997 1.00 0.00 C ATOM 596 CD PRO A 43 -5.484 -16.574 -3.546 1.00 0.00 C ATOM 0 HA PRO A 43 -8.284 -15.572 -4.882 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.296 -16.144 -6.738 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.156 -14.758 -5.674 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.907 -17.485 -5.405 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.186 -15.912 -5.126 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.070 -17.462 -3.069 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.121 -15.713 -2.985 1.00 0.00 H new ATOM 604 N SER A 44 -7.926 -18.695 -4.971 1.00 0.00 N ATOM 605 CA SER A 44 -8.464 -19.937 -5.511 1.00 0.00 C ATOM 606 C SER A 44 -9.755 -20.327 -4.797 1.00 0.00 C ATOM 607 O SER A 44 -9.991 -21.502 -4.514 1.00 0.00 O ATOM 608 CB SER A 44 -7.436 -21.063 -5.380 1.00 0.00 C ATOM 609 OG SER A 44 -7.664 -22.077 -6.344 1.00 0.00 O ATOM 0 H SER A 44 -7.416 -18.802 -4.094 1.00 0.00 H new ATOM 0 HA SER A 44 -8.687 -19.778 -6.566 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.431 -20.659 -5.504 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.486 -21.491 -4.379 1.00 0.00 H new ATOM 0 HG SER A 44 -6.993 -22.784 -6.240 1.00 0.00 H new ATOM 615 N SER A 45 -10.587 -19.332 -4.507 1.00 0.00 N ATOM 616 CA SER A 45 -11.852 -19.568 -3.822 1.00 0.00 C ATOM 617 C SER A 45 -13.025 -19.446 -4.790 1.00 0.00 C ATOM 618 O SER A 45 -12.902 -18.852 -5.860 1.00 0.00 O ATOM 619 CB SER A 45 -12.024 -18.579 -2.667 1.00 0.00 C ATOM 620 OG SER A 45 -12.176 -17.255 -3.148 1.00 0.00 O ATOM 0 H SER A 45 -10.408 -18.354 -4.736 1.00 0.00 H new ATOM 0 HA SER A 45 -11.837 -20.582 -3.423 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.895 -18.856 -2.074 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.159 -18.632 -2.007 1.00 0.00 H new ATOM 0 HG SER A 45 -11.303 -16.810 -3.161 1.00 0.00 H new ATOM 626 N GLY A 46 -14.165 -20.013 -4.404 1.00 0.00 N ATOM 627 CA GLY A 46 -15.344 -19.957 -5.248 1.00 0.00 C ATOM 628 C GLY A 46 -16.100 -21.271 -5.276 1.00 0.00 C ATOM 629 O GLY A 46 -15.661 -22.200 -5.953 1.00 0.00 O ATOM 0 H GLY A 46 -14.292 -20.510 -3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -16.006 -19.168 -4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -15.048 -19.690 -6.263 1.00 0.00 H new TER 633 GLY A 46 HETATM 634 ZN ZN A 201 -3.297 1.572 1.220 1.00 0.00 ZN