USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 313 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+ -130:sc= 0.0664 (180deg=0) USER MOD Single : A 2 SER OG : rot 2:sc= 1.15 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+ -165:sc= -0.0113 (180deg=-0.145) 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 ASN :FLIP amide:sc= 0.378 F(o=-0.27,f=0.38) 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 24 GLN : amide:sc=-0.000998 X(o=-0.001,f=-0.08) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.763! F(o=-1.7,f=-0.76!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.32) USER MOD Single : A 36 THR OG1 : rot -13:sc= 0.0979 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 21:sc= 0.0484 USER MOD Single : A 44 SER OG : rot 44:sc= 0.657 USER MOD Single : A 45 SER OG : rot 180:sc=-0.00242 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -38.647 2.005 -8.415 1.00 0.00 N ATOM 2 CA GLY A 1 -37.203 2.147 -8.445 1.00 0.00 C ATOM 3 C GLY A 1 -36.731 3.413 -7.757 1.00 0.00 C ATOM 4 O GLY A 1 -37.541 4.208 -7.280 1.00 0.00 O ATOM 0 H1 GLY A 1 -38.895 1.055 -8.072 1.00 0.00 H new ATOM 0 H2 GLY A 1 -39.053 2.720 -7.778 1.00 0.00 H new ATOM 0 H3 GLY A 1 -39.029 2.138 -9.373 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -36.746 1.283 -7.963 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -36.863 2.151 -9.481 1.00 0.00 H new ATOM 8 N SER A 2 -35.416 3.601 -7.705 1.00 0.00 N ATOM 9 CA SER A 2 -34.837 4.777 -7.065 1.00 0.00 C ATOM 10 C SER A 2 -33.398 4.991 -7.524 1.00 0.00 C ATOM 11 O SER A 2 -32.551 4.110 -7.378 1.00 0.00 O ATOM 12 CB SER A 2 -34.883 4.631 -5.543 1.00 0.00 C ATOM 13 OG SER A 2 -36.208 4.764 -5.058 1.00 0.00 O ATOM 0 H SER A 2 -34.732 2.955 -8.098 1.00 0.00 H new ATOM 0 HA SER A 2 -35.426 5.646 -7.357 1.00 0.00 H new ATOM 0 HB2 SER A 2 -34.483 3.659 -5.255 1.00 0.00 H new ATOM 0 HB3 SER A 2 -34.246 5.386 -5.083 1.00 0.00 H new ATOM 0 HG SER A 2 -36.821 4.888 -5.812 1.00 0.00 H new ATOM 19 N SER A 3 -33.129 6.168 -8.079 1.00 0.00 N ATOM 20 CA SER A 3 -31.794 6.498 -8.562 1.00 0.00 C ATOM 21 C SER A 3 -31.392 7.906 -8.131 1.00 0.00 C ATOM 22 O SER A 3 -32.232 8.798 -8.027 1.00 0.00 O ATOM 23 CB SER A 3 -31.738 6.384 -10.087 1.00 0.00 C ATOM 24 OG SER A 3 -32.115 5.087 -10.515 1.00 0.00 O ATOM 0 H SER A 3 -33.818 6.909 -8.205 1.00 0.00 H new ATOM 0 HA SER A 3 -31.091 5.789 -8.125 1.00 0.00 H new ATOM 0 HB2 SER A 3 -32.400 7.125 -10.535 1.00 0.00 H new ATOM 0 HB3 SER A 3 -30.729 6.606 -10.435 1.00 0.00 H new ATOM 0 HG SER A 3 -32.073 5.040 -11.493 1.00 0.00 H new ATOM 30 N GLY A 4 -30.100 8.095 -7.882 1.00 0.00 N ATOM 31 CA GLY A 4 -29.608 9.396 -7.465 1.00 0.00 C ATOM 32 C GLY A 4 -28.286 9.307 -6.729 1.00 0.00 C ATOM 33 O GLY A 4 -27.729 8.220 -6.568 1.00 0.00 O ATOM 0 H GLY A 4 -29.385 7.372 -7.961 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -29.491 10.034 -8.341 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -30.348 9.871 -6.821 1.00 0.00 H new ATOM 37 N SER A 5 -27.780 10.452 -6.283 1.00 0.00 N ATOM 38 CA SER A 5 -26.512 10.500 -5.565 1.00 0.00 C ATOM 39 C SER A 5 -26.742 10.671 -4.066 1.00 0.00 C ATOM 40 O SER A 5 -27.879 10.805 -3.613 1.00 0.00 O ATOM 41 CB SER A 5 -25.645 11.644 -6.093 1.00 0.00 C ATOM 42 OG SER A 5 -25.348 11.466 -7.467 1.00 0.00 O ATOM 0 H SER A 5 -28.229 11.359 -6.406 1.00 0.00 H new ATOM 0 HA SER A 5 -25.994 9.555 -5.730 1.00 0.00 H new ATOM 0 HB2 SER A 5 -26.162 12.593 -5.949 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.719 11.696 -5.521 1.00 0.00 H new ATOM 0 HG SER A 5 -24.794 12.211 -7.781 1.00 0.00 H new ATOM 48 N SER A 6 -25.655 10.666 -3.302 1.00 0.00 N ATOM 49 CA SER A 6 -25.737 10.817 -1.854 1.00 0.00 C ATOM 50 C SER A 6 -24.754 11.874 -1.362 1.00 0.00 C ATOM 51 O SER A 6 -23.820 12.248 -2.071 1.00 0.00 O ATOM 52 CB SER A 6 -25.454 9.481 -1.164 1.00 0.00 C ATOM 53 OG SER A 6 -26.520 8.568 -1.363 1.00 0.00 O ATOM 0 H SER A 6 -24.707 10.559 -3.662 1.00 0.00 H new ATOM 0 HA SER A 6 -26.747 11.140 -1.604 1.00 0.00 H new ATOM 0 HB2 SER A 6 -24.529 9.056 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 6 -25.305 9.644 -0.097 1.00 0.00 H new ATOM 0 HG SER A 6 -26.314 7.722 -0.914 1.00 0.00 H new ATOM 59 N GLY A 7 -24.971 12.353 -0.141 1.00 0.00 N ATOM 60 CA GLY A 7 -24.098 13.363 0.427 1.00 0.00 C ATOM 61 C GLY A 7 -22.767 12.792 0.877 1.00 0.00 C ATOM 62 O GLY A 7 -22.474 12.747 2.072 1.00 0.00 O ATOM 0 H GLY A 7 -25.737 12.059 0.465 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -23.923 14.145 -0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -24.595 13.832 1.276 1.00 0.00 H new ATOM 66 N THR A 8 -21.958 12.353 -0.082 1.00 0.00 N ATOM 67 CA THR A 8 -20.654 11.780 0.221 1.00 0.00 C ATOM 68 C THR A 8 -19.583 12.321 -0.719 1.00 0.00 C ATOM 69 O THR A 8 -19.891 12.959 -1.725 1.00 0.00 O ATOM 70 CB THR A 8 -20.678 10.243 0.122 1.00 0.00 C ATOM 71 OG1 THR A 8 -21.233 9.842 -1.136 1.00 0.00 O ATOM 72 CG2 THR A 8 -21.493 9.640 1.257 1.00 0.00 C ATOM 0 H THR A 8 -22.184 12.384 -1.076 1.00 0.00 H new ATOM 0 HA THR A 8 -20.414 12.067 1.245 1.00 0.00 H new ATOM 0 HB THR A 8 -19.653 9.880 0.199 1.00 0.00 H new ATOM 0 HG1 THR A 8 -21.243 8.864 -1.192 1.00 0.00 H new ATOM 0 HG21 THR A 8 -21.496 8.554 1.166 1.00 0.00 H new ATOM 0 HG22 THR A 8 -21.051 9.923 2.212 1.00 0.00 H new ATOM 0 HG23 THR A 8 -22.517 10.011 1.207 1.00 0.00 H new ATOM 80 N GLY A 9 -18.322 12.061 -0.385 1.00 0.00 N ATOM 81 CA GLY A 9 -17.225 12.530 -1.211 1.00 0.00 C ATOM 82 C GLY A 9 -16.181 11.457 -1.451 1.00 0.00 C ATOM 83 O GLY A 9 -15.796 10.740 -0.529 1.00 0.00 O ATOM 0 H GLY A 9 -18.041 11.534 0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.616 12.873 -2.169 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.755 13.389 -0.732 1.00 0.00 H new ATOM 87 N GLU A 10 -15.723 11.347 -2.695 1.00 0.00 N ATOM 88 CA GLU A 10 -14.720 10.351 -3.053 1.00 0.00 C ATOM 89 C GLU A 10 -13.387 11.017 -3.382 1.00 0.00 C ATOM 90 O GLU A 10 -13.337 12.199 -3.724 1.00 0.00 O ATOM 91 CB GLU A 10 -15.196 9.521 -4.246 1.00 0.00 C ATOM 92 CG GLU A 10 -16.268 8.504 -3.891 1.00 0.00 C ATOM 93 CD GLU A 10 -17.665 9.093 -3.925 1.00 0.00 C ATOM 94 OE1 GLU A 10 -18.268 9.129 -5.018 1.00 0.00 O ATOM 95 OE2 GLU A 10 -18.155 9.517 -2.857 1.00 0.00 O ATOM 0 H GLU A 10 -16.030 11.935 -3.470 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.577 9.692 -2.196 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.583 10.192 -5.013 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.342 9.000 -4.679 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.214 7.667 -4.587 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.070 8.105 -2.896 1.00 0.00 H new ATOM 102 N LYS A 11 -12.307 10.250 -3.277 1.00 0.00 N ATOM 103 CA LYS A 11 -10.972 10.762 -3.563 1.00 0.00 C ATOM 104 C LYS A 11 -10.407 10.130 -4.831 1.00 0.00 C ATOM 105 O LYS A 11 -10.708 8.985 -5.169 1.00 0.00 O ATOM 106 CB LYS A 11 -10.035 10.491 -2.384 1.00 0.00 C ATOM 107 CG LYS A 11 -10.253 11.426 -1.207 1.00 0.00 C ATOM 108 CD LYS A 11 -11.546 11.109 -0.475 1.00 0.00 C ATOM 109 CE LYS A 11 -11.545 11.685 0.933 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.637 10.931 1.841 1.00 0.00 N ATOM 0 H LYS A 11 -12.330 9.270 -2.995 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.049 11.838 -3.718 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.172 9.462 -2.051 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.003 10.581 -2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.414 11.345 -0.516 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.277 12.457 -1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.390 11.513 -1.034 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.683 10.029 -0.427 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.237 12.730 0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.558 11.665 1.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.848 11.180 2.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.778 9.910 1.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.649 11.176 1.626 1.00 0.00 H new ATOM 124 N PRO A 12 -9.568 10.891 -5.550 1.00 0.00 N ATOM 125 CA PRO A 12 -8.942 10.424 -6.790 1.00 0.00 C ATOM 126 C PRO A 12 -7.901 9.338 -6.541 1.00 0.00 C ATOM 127 O PRO A 12 -7.493 8.633 -7.464 1.00 0.00 O ATOM 128 CB PRO A 12 -8.277 11.685 -7.348 1.00 0.00 C ATOM 129 CG PRO A 12 -8.034 12.544 -6.156 1.00 0.00 C ATOM 130 CD PRO A 12 -9.166 12.265 -5.206 1.00 0.00 C ATOM 0 HA PRO A 12 -9.667 9.972 -7.467 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.345 11.447 -7.861 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.921 12.185 -8.072 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.073 12.311 -5.697 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.008 13.598 -6.433 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.847 12.342 -4.167 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.987 12.970 -5.341 1.00 0.00 H new ATOM 138 N TYR A 13 -7.475 9.210 -5.290 1.00 0.00 N ATOM 139 CA TYR A 13 -6.479 8.211 -4.920 1.00 0.00 C ATOM 140 C TYR A 13 -7.146 6.960 -4.355 1.00 0.00 C ATOM 141 O TYR A 13 -7.594 6.945 -3.208 1.00 0.00 O ATOM 142 CB TYR A 13 -5.502 8.789 -3.895 1.00 0.00 C ATOM 143 CG TYR A 13 -4.704 9.964 -4.414 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.577 9.768 -5.203 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.077 11.268 -4.116 1.00 0.00 C ATOM 146 CE1 TYR A 13 -2.845 10.839 -5.679 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.351 12.344 -4.589 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.236 12.124 -5.370 1.00 0.00 C ATOM 149 OH TYR A 13 -2.510 13.194 -5.842 1.00 0.00 O ATOM 0 H TYR A 13 -7.804 9.785 -4.514 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.929 7.933 -5.819 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.058 9.101 -3.011 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.814 8.005 -3.579 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.268 8.763 -5.448 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.949 11.444 -3.504 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.971 10.670 -6.290 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.655 13.352 -4.348 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.920 14.029 -5.534 1.00 0.00 H new ATOM 159 N LYS A 14 -7.207 5.911 -5.168 1.00 0.00 N ATOM 160 CA LYS A 14 -7.816 4.654 -4.752 1.00 0.00 C ATOM 161 C LYS A 14 -6.922 3.471 -5.111 1.00 0.00 C ATOM 162 O LYS A 14 -6.448 3.359 -6.242 1.00 0.00 O ATOM 163 CB LYS A 14 -9.189 4.487 -5.408 1.00 0.00 C ATOM 164 CG LYS A 14 -9.739 3.074 -5.316 1.00 0.00 C ATOM 165 CD LYS A 14 -11.212 3.024 -5.683 1.00 0.00 C ATOM 166 CE LYS A 14 -11.672 1.600 -5.953 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.927 1.564 -6.753 1.00 0.00 N ATOM 0 H LYS A 14 -6.841 5.907 -6.120 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.938 4.679 -3.669 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.893 5.173 -4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.118 4.773 -6.457 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.175 2.419 -5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.602 2.695 -4.303 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.804 3.451 -4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.389 3.638 -6.566 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.888 1.060 -6.483 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.830 1.084 -5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.207 0.576 -6.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.683 2.057 -6.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.769 2.034 -7.667 1.00 0.00 H new ATOM 181 N CYS A 15 -6.697 2.590 -4.142 1.00 0.00 N ATOM 182 CA CYS A 15 -5.861 1.415 -4.356 1.00 0.00 C ATOM 183 C CYS A 15 -6.531 0.438 -5.318 1.00 0.00 C ATOM 184 O CYS A 15 -7.659 0.003 -5.091 1.00 0.00 O ATOM 185 CB CYS A 15 -5.574 0.719 -3.024 1.00 0.00 C ATOM 186 SG CYS A 15 -4.435 -0.697 -3.155 1.00 0.00 S ATOM 0 H CYS A 15 -7.082 2.668 -3.201 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.920 1.745 -4.797 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.154 1.446 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.516 0.376 -2.595 1.00 0.00 H new ATOM 191 N ASN A 16 -5.828 0.100 -6.394 1.00 0.00 N ATOM 192 CA ASN A 16 -6.354 -0.824 -7.392 1.00 0.00 C ATOM 193 C ASN A 16 -6.018 -2.267 -7.027 1.00 0.00 C ATOM 194 O ASN A 16 -6.109 -3.166 -7.863 1.00 0.00 O ATOM 195 CB ASN A 16 -5.789 -0.491 -8.774 1.00 0.00 C ATOM 196 CG ASN A 16 -6.694 -0.959 -9.897 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.414 -0.024 -10.505 1.00 0.00 O flip ATOM 198 ND2 ASN A 16 -6.746 -2.148 -10.213 1.00 0.00 N flip ATOM 0 H ASN A 16 -4.893 0.452 -6.597 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.438 -0.716 -7.415 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.643 0.586 -8.854 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.809 -0.955 -8.884 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.175 -2.833 -9.718 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.361 -2.448 -10.970 1.00 0.00 H new ATOM 205 N GLU A 17 -5.629 -2.480 -5.774 1.00 0.00 N ATOM 206 CA GLU A 17 -5.279 -3.814 -5.300 1.00 0.00 C ATOM 207 C GLU A 17 -6.416 -4.414 -4.476 1.00 0.00 C ATOM 208 O GLU A 17 -6.956 -5.467 -4.817 1.00 0.00 O ATOM 209 CB GLU A 17 -4.000 -3.762 -4.462 1.00 0.00 C ATOM 210 CG GLU A 17 -2.893 -2.935 -5.092 1.00 0.00 C ATOM 211 CD GLU A 17 -2.542 -3.400 -6.492 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.704 -4.605 -6.775 1.00 0.00 O ATOM 213 OE2 GLU A 17 -2.105 -2.559 -7.306 1.00 0.00 O ATOM 0 H GLU A 17 -5.548 -1.747 -5.069 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.109 -4.448 -6.170 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.235 -3.351 -3.480 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.638 -4.778 -4.304 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.200 -1.890 -5.127 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.004 -2.985 -4.463 1.00 0.00 H new ATOM 220 N CYS A 18 -6.772 -3.737 -3.390 1.00 0.00 N ATOM 221 CA CYS A 18 -7.843 -4.202 -2.516 1.00 0.00 C ATOM 222 C CYS A 18 -9.119 -3.396 -2.744 1.00 0.00 C ATOM 223 O CYS A 18 -10.203 -3.959 -2.891 1.00 0.00 O ATOM 224 CB CYS A 18 -7.415 -4.097 -1.051 1.00 0.00 C ATOM 225 SG CYS A 18 -6.902 -2.425 -0.544 1.00 0.00 S ATOM 0 H CYS A 18 -6.335 -2.864 -3.094 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.046 -5.246 -2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.242 -4.419 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.590 -4.788 -0.874 1.00 0.00 H new ATOM 230 N GLY A 19 -8.981 -2.074 -2.771 1.00 0.00 N ATOM 231 CA GLY A 19 -10.130 -1.212 -2.980 1.00 0.00 C ATOM 232 C GLY A 19 -10.222 -0.107 -1.947 1.00 0.00 C ATOM 233 O GLY A 19 -11.315 0.340 -1.600 1.00 0.00 O ATOM 0 H GLY A 19 -8.094 -1.584 -2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.073 -0.771 -3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.040 -1.811 -2.949 1.00 0.00 H new ATOM 237 N LYS A 20 -9.071 0.335 -1.452 1.00 0.00 N ATOM 238 CA LYS A 20 -9.025 1.395 -0.452 1.00 0.00 C ATOM 239 C LYS A 20 -8.880 2.762 -1.113 1.00 0.00 C ATOM 240 O LYS A 20 -8.653 2.858 -2.319 1.00 0.00 O ATOM 241 CB LYS A 20 -7.863 1.160 0.517 1.00 0.00 C ATOM 242 CG LYS A 20 -8.240 0.323 1.727 1.00 0.00 C ATOM 243 CD LYS A 20 -7.106 0.262 2.737 1.00 0.00 C ATOM 244 CE LYS A 20 -7.614 -0.104 4.123 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.712 -1.579 4.307 1.00 0.00 N ATOM 0 H LYS A 20 -8.157 -0.025 -1.727 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.963 1.377 0.103 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.050 0.667 -0.016 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.483 2.124 0.856 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.127 0.744 2.200 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.498 -0.686 1.406 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.368 -0.472 2.413 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.600 1.227 2.777 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.945 0.312 4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.593 0.348 4.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.062 -1.787 5.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.370 -1.974 3.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.773 -2.008 4.181 1.00 0.00 H new ATOM 259 N VAL A 21 -9.013 3.817 -0.315 1.00 0.00 N ATOM 260 CA VAL A 21 -8.894 5.179 -0.823 1.00 0.00 C ATOM 261 C VAL A 21 -8.144 6.069 0.161 1.00 0.00 C ATOM 262 O VAL A 21 -8.150 5.823 1.367 1.00 0.00 O ATOM 263 CB VAL A 21 -10.278 5.795 -1.104 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.139 7.063 -1.932 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.178 4.787 -1.803 1.00 0.00 C ATOM 0 H VAL A 21 -9.203 3.755 0.685 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.333 5.122 -1.756 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.739 6.060 -0.152 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.126 7.484 -2.121 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.533 7.788 -1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.658 6.827 -2.881 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.151 5.239 -1.994 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.725 4.489 -2.748 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.304 3.910 -1.168 1.00 0.00 H new ATOM 275 N PHE A 22 -7.497 7.105 -0.362 1.00 0.00 N ATOM 276 CA PHE A 22 -6.740 8.033 0.470 1.00 0.00 C ATOM 277 C PHE A 22 -6.878 9.463 -0.045 1.00 0.00 C ATOM 278 O PHE A 22 -7.269 9.688 -1.191 1.00 0.00 O ATOM 279 CB PHE A 22 -5.264 7.632 0.505 1.00 0.00 C ATOM 280 CG PHE A 22 -5.042 6.196 0.885 1.00 0.00 C ATOM 281 CD1 PHE A 22 -4.896 5.831 2.213 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.978 5.211 -0.088 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.692 4.510 2.566 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.774 3.889 0.259 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.630 3.538 1.587 1.00 0.00 C ATOM 0 H PHE A 22 -7.482 7.323 -1.358 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.146 7.989 1.481 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.823 7.812 -0.476 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.738 8.272 1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.942 6.588 2.982 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.089 5.479 -1.128 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.581 4.239 3.605 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.727 3.130 -0.508 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.469 2.505 1.859 1.00 0.00 H new ATOM 295 N THR A 23 -6.555 10.428 0.810 1.00 0.00 N ATOM 296 CA THR A 23 -6.645 11.836 0.444 1.00 0.00 C ATOM 297 C THR A 23 -5.448 12.261 -0.398 1.00 0.00 C ATOM 298 O THR A 23 -5.592 13.016 -1.360 1.00 0.00 O ATOM 299 CB THR A 23 -6.727 12.737 1.691 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.848 14.108 1.297 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.496 12.561 2.567 1.00 0.00 C ATOM 0 H THR A 23 -6.228 10.260 1.762 1.00 0.00 H new ATOM 0 HA THR A 23 -7.558 11.954 -0.140 1.00 0.00 H new ATOM 0 HB THR A 23 -7.606 12.446 2.266 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.901 14.674 2.095 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.576 13.207 3.441 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.424 11.522 2.889 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.604 12.828 1.999 1.00 0.00 H new ATOM 309 N GLN A 24 -4.268 11.772 -0.032 1.00 0.00 N ATOM 310 CA GLN A 24 -3.046 12.103 -0.755 1.00 0.00 C ATOM 311 C GLN A 24 -2.450 10.863 -1.414 1.00 0.00 C ATOM 312 O GLN A 24 -2.878 9.741 -1.147 1.00 0.00 O ATOM 313 CB GLN A 24 -2.023 12.733 0.192 1.00 0.00 C ATOM 314 CG GLN A 24 -2.375 14.151 0.612 1.00 0.00 C ATOM 315 CD GLN A 24 -2.070 15.172 -0.466 1.00 0.00 C ATOM 316 OE1 GLN A 24 -2.883 15.410 -1.360 1.00 0.00 O ATOM 317 NE2 GLN A 24 -0.894 15.783 -0.388 1.00 0.00 N ATOM 0 H GLN A 24 -4.132 11.145 0.761 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.299 12.821 -1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.933 12.111 1.083 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.047 12.738 -0.293 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.435 14.199 0.863 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.821 14.406 1.516 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.250 15.555 0.370 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.634 16.480 -1.086 1.00 0.00 H new ATOM 326 N ASN A 25 -1.461 11.075 -2.276 1.00 0.00 N ATOM 327 CA ASN A 25 -0.807 9.973 -2.974 1.00 0.00 C ATOM 328 C ASN A 25 0.210 9.284 -2.070 1.00 0.00 C ATOM 329 O ASN A 25 0.243 8.057 -1.978 1.00 0.00 O ATOM 330 CB ASN A 25 -0.118 10.483 -4.241 1.00 0.00 C ATOM 331 CG ASN A 25 0.089 9.387 -5.268 1.00 0.00 C ATOM 332 OD1 ASN A 25 1.346 9.105 -5.588 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -0.871 8.799 -5.767 1.00 0.00 N flip ATOM 0 H ASN A 25 -1.095 11.998 -2.508 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.571 9.246 -3.251 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.717 11.281 -4.681 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.847 10.917 -3.977 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.821 9.048 -5.492 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.716 8.063 -6.456 1.00 0.00 H new ATOM 340 N SER A 26 1.039 10.082 -1.404 1.00 0.00 N ATOM 341 CA SER A 26 2.060 9.549 -0.510 1.00 0.00 C ATOM 342 C SER A 26 1.493 8.425 0.352 1.00 0.00 C ATOM 343 O SER A 26 1.971 7.291 0.306 1.00 0.00 O ATOM 344 CB SER A 26 2.617 10.660 0.382 1.00 0.00 C ATOM 345 OG SER A 26 3.810 10.248 1.025 1.00 0.00 O ATOM 0 H SER A 26 1.023 11.100 -1.467 1.00 0.00 H new ATOM 0 HA SER A 26 2.867 9.144 -1.120 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.812 11.549 -0.218 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.874 10.937 1.130 1.00 0.00 H new ATOM 0 HG SER A 26 4.147 10.976 1.588 1.00 0.00 H new ATOM 351 N HIS A 27 0.472 8.749 1.139 1.00 0.00 N ATOM 352 CA HIS A 27 -0.162 7.767 2.012 1.00 0.00 C ATOM 353 C HIS A 27 -0.490 6.489 1.245 1.00 0.00 C ATOM 354 O HIS A 27 -0.232 5.383 1.721 1.00 0.00 O ATOM 355 CB HIS A 27 -1.434 8.347 2.629 1.00 0.00 C ATOM 356 CG HIS A 27 -1.229 9.678 3.285 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.215 10.639 3.363 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.143 10.206 3.896 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.744 11.700 3.993 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.489 11.463 4.328 1.00 0.00 N ATOM 0 H HIS A 27 0.066 9.683 1.190 1.00 0.00 H new ATOM 0 HA HIS A 27 0.539 7.521 2.810 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.192 8.447 1.852 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.824 7.644 3.366 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.817 9.728 4.021 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.292 12.607 4.199 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.124 12.108 4.826 1.00 0.00 H new ATOM 368 N LEU A 28 -1.063 6.650 0.057 1.00 0.00 N ATOM 369 CA LEU A 28 -1.428 5.509 -0.776 1.00 0.00 C ATOM 370 C LEU A 28 -0.197 4.688 -1.146 1.00 0.00 C ATOM 371 O LEU A 28 -0.169 3.473 -0.957 1.00 0.00 O ATOM 372 CB LEU A 28 -2.137 5.986 -2.045 1.00 0.00 C ATOM 373 CG LEU A 28 -2.320 4.940 -3.145 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.202 3.801 -2.658 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.909 5.577 -4.395 1.00 0.00 C ATOM 0 H LEU A 28 -1.285 7.558 -0.351 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.106 4.875 -0.204 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.120 6.367 -1.767 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.575 6.824 -2.458 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.341 4.531 -3.397 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.321 3.067 -3.455 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.739 3.326 -1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.180 4.192 -2.377 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.032 4.817 -5.167 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.879 6.014 -4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.238 6.356 -4.757 1.00 0.00 H new ATOM 387 N ALA A 29 0.821 5.362 -1.672 1.00 0.00 N ATOM 388 CA ALA A 29 2.057 4.696 -2.064 1.00 0.00 C ATOM 389 C ALA A 29 2.560 3.776 -0.956 1.00 0.00 C ATOM 390 O ALA A 29 2.976 2.647 -1.215 1.00 0.00 O ATOM 391 CB ALA A 29 3.119 5.724 -2.423 1.00 0.00 C ATOM 0 H ALA A 29 0.814 6.369 -1.836 1.00 0.00 H new ATOM 0 HA ALA A 29 1.849 4.084 -2.942 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.037 5.213 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.766 6.337 -3.253 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.316 6.360 -1.560 1.00 0.00 H new ATOM 397 N ARG A 30 2.520 4.268 0.278 1.00 0.00 N ATOM 398 CA ARG A 30 2.974 3.490 1.425 1.00 0.00 C ATOM 399 C ARG A 30 2.074 2.279 1.651 1.00 0.00 C ATOM 400 O ARG A 30 2.553 1.150 1.768 1.00 0.00 O ATOM 401 CB ARG A 30 2.999 4.363 2.681 1.00 0.00 C ATOM 402 CG ARG A 30 4.066 5.445 2.650 1.00 0.00 C ATOM 403 CD ARG A 30 3.984 6.343 3.875 1.00 0.00 C ATOM 404 NE ARG A 30 4.765 5.818 4.992 1.00 0.00 N ATOM 405 CZ ARG A 30 4.303 4.917 5.852 1.00 0.00 C ATOM 406 NH1 ARG A 30 3.071 4.443 5.723 1.00 0.00 N ATOM 407 NH2 ARG A 30 5.074 4.488 6.843 1.00 0.00 N ATOM 0 H ARG A 30 2.178 5.201 0.509 1.00 0.00 H new ATOM 0 HA ARG A 30 3.984 3.136 1.217 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.023 4.831 2.807 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.163 3.728 3.551 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.052 4.984 2.601 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.950 6.046 1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.343 7.340 3.618 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.942 6.448 4.179 1.00 0.00 H new ATOM 0 HE ARG A 30 5.717 6.162 5.119 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.476 4.770 4.962 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.719 3.751 6.385 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.022 4.850 6.945 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.719 3.796 7.503 1.00 0.00 H new ATOM 421 N HIS A 31 0.769 2.521 1.713 1.00 0.00 N ATOM 422 CA HIS A 31 -0.199 1.450 1.925 1.00 0.00 C ATOM 423 C HIS A 31 0.063 0.286 0.975 1.00 0.00 C ATOM 424 O HIS A 31 0.139 -0.868 1.398 1.00 0.00 O ATOM 425 CB HIS A 31 -1.622 1.973 1.730 1.00 0.00 C ATOM 426 CG HIS A 31 -2.632 0.891 1.502 1.00 0.00 C ATOM 427 ND1 HIS A 31 -3.135 0.106 2.518 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.234 0.467 0.367 1.00 0.00 C ATOM 429 CE1 HIS A 31 -4.001 -0.756 2.017 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.080 -0.558 0.713 1.00 0.00 N ATOM 0 H HIS A 31 0.357 3.449 1.619 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.090 1.092 2.949 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.912 2.550 2.608 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.636 2.656 0.881 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.878 0.180 3.502 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.078 0.861 -0.626 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.551 -1.497 2.578 1.00 0.00 H new ATOM 438 N ARG A 32 0.199 0.596 -0.310 1.00 0.00 N ATOM 439 CA ARG A 32 0.450 -0.425 -1.320 1.00 0.00 C ATOM 440 C ARG A 32 1.455 -1.456 -0.814 1.00 0.00 C ATOM 441 O ARG A 32 1.311 -2.652 -1.063 1.00 0.00 O ATOM 442 CB ARG A 32 0.967 0.218 -2.608 1.00 0.00 C ATOM 443 CG ARG A 32 -0.046 1.127 -3.285 1.00 0.00 C ATOM 444 CD ARG A 32 0.450 1.599 -4.643 1.00 0.00 C ATOM 445 NE ARG A 32 0.365 0.548 -5.653 1.00 0.00 N ATOM 446 CZ ARG A 32 0.287 0.786 -6.957 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.283 2.034 -7.407 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.213 -0.224 -7.814 1.00 0.00 N ATOM 0 H ARG A 32 0.140 1.546 -0.676 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.491 -0.933 -1.528 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.865 0.794 -2.382 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.259 -0.568 -3.304 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.990 0.596 -3.406 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.245 1.990 -2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.138 2.459 -4.965 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.483 1.934 -4.555 1.00 0.00 H new ATOM 0 HE ARG A 32 0.366 -0.423 -5.340 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.340 2.813 -6.751 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.223 2.215 -8.409 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.216 -1.185 -7.471 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.153 -0.040 -8.815 1.00 0.00 H new ATOM 462 N ARG A 33 2.473 -0.982 -0.103 1.00 0.00 N ATOM 463 CA ARG A 33 3.503 -1.861 0.437 1.00 0.00 C ATOM 464 C ARG A 33 2.882 -3.111 1.055 1.00 0.00 C ATOM 465 O ARG A 33 3.376 -4.222 0.863 1.00 0.00 O ATOM 466 CB ARG A 33 4.337 -1.122 1.485 1.00 0.00 C ATOM 467 CG ARG A 33 5.194 -0.008 0.907 1.00 0.00 C ATOM 468 CD ARG A 33 6.367 0.323 1.816 1.00 0.00 C ATOM 469 NE ARG A 33 7.199 1.391 1.270 1.00 0.00 N ATOM 470 CZ ARG A 33 8.165 1.993 1.955 1.00 0.00 C ATOM 471 NH1 ARG A 33 8.420 1.633 3.205 1.00 0.00 N ATOM 472 NH2 ARG A 33 8.880 2.957 1.388 1.00 0.00 N ATOM 0 H ARG A 33 2.606 0.006 0.112 1.00 0.00 H new ATOM 0 HA ARG A 33 4.152 -2.166 -0.384 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.670 -0.702 2.238 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.982 -1.838 1.994 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.565 -0.305 -0.074 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.584 0.883 0.760 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.993 0.620 2.796 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.974 -0.570 1.963 1.00 0.00 H new ATOM 0 HE ARG A 33 7.029 1.691 0.310 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.874 0.892 3.644 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.162 2.097 3.728 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.688 3.236 0.426 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.622 3.419 1.914 1.00 0.00 H new ATOM 486 N VAL A 34 1.796 -2.921 1.797 1.00 0.00 N ATOM 487 CA VAL A 34 1.107 -4.032 2.442 1.00 0.00 C ATOM 488 C VAL A 34 0.966 -5.217 1.493 1.00 0.00 C ATOM 489 O VAL A 34 1.080 -6.372 1.904 1.00 0.00 O ATOM 490 CB VAL A 34 -0.292 -3.614 2.936 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.189 -2.450 3.909 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.187 -3.259 1.759 1.00 0.00 C ATOM 0 H VAL A 34 1.374 -2.008 1.966 1.00 0.00 H new ATOM 0 HA VAL A 34 1.714 -4.327 3.298 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.740 -4.457 3.462 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.186 -2.169 4.247 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.415 -2.745 4.767 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.278 -1.600 3.412 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.171 -2.966 2.125 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.746 -2.432 1.203 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.287 -4.124 1.104 1.00 0.00 H new ATOM 502 N HIS A 35 0.718 -4.923 0.221 1.00 0.00 N ATOM 503 CA HIS A 35 0.562 -5.964 -0.788 1.00 0.00 C ATOM 504 C HIS A 35 1.919 -6.532 -1.196 1.00 0.00 C ATOM 505 O HIS A 35 2.197 -7.714 -0.991 1.00 0.00 O ATOM 506 CB HIS A 35 -0.162 -5.411 -2.016 1.00 0.00 C ATOM 507 CG HIS A 35 -1.558 -4.948 -1.729 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.624 -5.811 -1.591 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.058 -3.703 -1.553 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.720 -5.117 -1.344 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.404 -3.835 -1.315 1.00 0.00 N ATOM 0 H HIS A 35 0.621 -3.972 -0.136 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.035 -6.767 -0.356 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.412 -4.578 -2.422 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.194 -6.181 -2.786 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.574 -6.827 -1.668 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.502 -2.778 -1.592 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.707 -5.528 -1.192 1.00 0.00 H new ATOM 519 N THR A 36 2.760 -5.682 -1.776 1.00 0.00 N ATOM 520 CA THR A 36 4.086 -6.098 -2.215 1.00 0.00 C ATOM 521 C THR A 36 4.801 -6.893 -1.128 1.00 0.00 C ATOM 522 O THR A 36 4.664 -6.601 0.059 1.00 0.00 O ATOM 523 CB THR A 36 4.955 -4.888 -2.605 1.00 0.00 C ATOM 524 OG1 THR A 36 5.100 -4.007 -1.485 1.00 0.00 O ATOM 525 CG2 THR A 36 4.339 -4.133 -3.773 1.00 0.00 C ATOM 0 H THR A 36 2.546 -4.700 -1.953 1.00 0.00 H new ATOM 0 HA THR A 36 3.944 -6.731 -3.091 1.00 0.00 H new ATOM 0 HB THR A 36 5.936 -5.256 -2.907 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.456 -4.254 -0.789 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.971 -3.283 -4.030 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.257 -4.798 -4.633 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.347 -3.777 -3.494 1.00 0.00 H new ATOM 533 N GLY A 37 5.563 -7.900 -1.542 1.00 0.00 N ATOM 534 CA GLY A 37 6.289 -8.722 -0.590 1.00 0.00 C ATOM 535 C GLY A 37 5.401 -9.749 0.084 1.00 0.00 C ATOM 536 O GLY A 37 5.394 -9.865 1.309 1.00 0.00 O ATOM 0 H GLY A 37 5.691 -8.162 -2.519 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.105 -9.232 -1.103 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.740 -8.082 0.169 1.00 0.00 H new ATOM 540 N GLY A 38 4.648 -10.496 -0.718 1.00 0.00 N ATOM 541 CA GLY A 38 3.761 -11.507 -0.173 1.00 0.00 C ATOM 542 C GLY A 38 3.549 -12.666 -1.127 1.00 0.00 C ATOM 543 O GLY A 38 4.238 -12.781 -2.140 1.00 0.00 O ATOM 0 H GLY A 38 4.637 -10.419 -1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.174 -11.882 0.763 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.798 -11.053 0.062 1.00 0.00 H new ATOM 547 N LYS A 39 2.593 -13.530 -0.802 1.00 0.00 N ATOM 548 CA LYS A 39 2.290 -14.687 -1.636 1.00 0.00 C ATOM 549 C LYS A 39 0.784 -14.873 -1.783 1.00 0.00 C ATOM 550 O LYS A 39 0.018 -14.706 -0.834 1.00 0.00 O ATOM 551 CB LYS A 39 2.915 -15.950 -1.038 1.00 0.00 C ATOM 552 CG LYS A 39 3.158 -17.049 -2.057 1.00 0.00 C ATOM 553 CD LYS A 39 3.911 -18.219 -1.447 1.00 0.00 C ATOM 554 CE LYS A 39 4.585 -19.067 -2.515 1.00 0.00 C ATOM 555 NZ LYS A 39 5.628 -19.959 -1.938 1.00 0.00 N ATOM 0 H LYS A 39 2.014 -13.450 0.034 1.00 0.00 H new ATOM 0 HA LYS A 39 2.714 -14.512 -2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.862 -15.688 -0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.262 -16.332 -0.253 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.204 -17.396 -2.453 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.725 -16.648 -2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.661 -17.846 -0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.221 -18.837 -0.872 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.835 -19.669 -3.027 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.037 -18.416 -3.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.064 -20.520 -2.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.357 -19.383 -1.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.193 -20.597 -1.242 1.00 0.00 H new ATOM 569 N PRO A 40 0.346 -15.228 -3.000 1.00 0.00 N ATOM 570 CA PRO A 40 -1.072 -15.447 -3.299 1.00 0.00 C ATOM 571 C PRO A 40 -1.619 -16.702 -2.628 1.00 0.00 C ATOM 572 O PRO A 40 -2.747 -16.713 -2.136 1.00 0.00 O ATOM 573 CB PRO A 40 -1.094 -15.601 -4.822 1.00 0.00 C ATOM 574 CG PRO A 40 0.272 -16.081 -5.174 1.00 0.00 C ATOM 575 CD PRO A 40 1.203 -15.445 -4.178 1.00 0.00 C ATOM 0 HA PRO A 40 -1.697 -14.633 -2.930 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.857 -16.313 -5.137 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.319 -14.654 -5.312 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.329 -17.168 -5.123 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.536 -15.796 -6.192 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.048 -16.094 -3.946 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.614 -14.508 -4.554 1.00 0.00 H new ATOM 583 N SER A 41 -0.813 -17.758 -2.612 1.00 0.00 N ATOM 584 CA SER A 41 -1.218 -19.020 -2.005 1.00 0.00 C ATOM 585 C SER A 41 -1.546 -18.831 -0.527 1.00 0.00 C ATOM 586 O SER A 41 -0.752 -18.274 0.231 1.00 0.00 O ATOM 587 CB SER A 41 -0.112 -20.066 -2.163 1.00 0.00 C ATOM 588 OG SER A 41 1.037 -19.710 -1.414 1.00 0.00 O ATOM 0 H SER A 41 0.125 -17.765 -3.013 1.00 0.00 H new ATOM 0 HA SER A 41 -2.114 -19.369 -2.517 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.477 -21.039 -1.834 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.152 -20.164 -3.216 1.00 0.00 H new ATOM 0 HG SER A 41 0.786 -19.074 -0.712 1.00 0.00 H new ATOM 594 N GLY A 42 -2.724 -19.299 -0.124 1.00 0.00 N ATOM 595 CA GLY A 42 -3.138 -19.172 1.262 1.00 0.00 C ATOM 596 C GLY A 42 -3.755 -20.446 1.801 1.00 0.00 C ATOM 597 O GLY A 42 -4.387 -21.212 1.073 1.00 0.00 O ATOM 0 H GLY A 42 -3.399 -19.763 -0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.276 -18.903 1.872 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.857 -18.358 1.350 1.00 0.00 H new ATOM 601 N PRO A 43 -3.573 -20.690 3.108 1.00 0.00 N ATOM 602 CA PRO A 43 -4.109 -21.881 3.773 1.00 0.00 C ATOM 603 C PRO A 43 -5.628 -21.845 3.892 1.00 0.00 C ATOM 604 O PRO A 43 -6.242 -22.774 4.418 1.00 0.00 O ATOM 605 CB PRO A 43 -3.463 -21.833 5.160 1.00 0.00 C ATOM 606 CG PRO A 43 -3.159 -20.392 5.387 1.00 0.00 C ATOM 607 CD PRO A 43 -2.830 -19.820 4.036 1.00 0.00 C ATOM 0 HA PRO A 43 -3.890 -22.792 3.216 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.137 -22.221 5.924 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.558 -22.439 5.196 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.012 -19.879 5.831 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.322 -20.273 6.075 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.146 -18.780 3.952 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.758 -19.845 3.839 1.00 0.00 H new ATOM 615 N SER A 44 -6.230 -20.767 3.400 1.00 0.00 N ATOM 616 CA SER A 44 -7.679 -20.608 3.454 1.00 0.00 C ATOM 617 C SER A 44 -8.246 -20.319 2.067 1.00 0.00 C ATOM 618 O SER A 44 -8.276 -19.172 1.624 1.00 0.00 O ATOM 619 CB SER A 44 -8.054 -19.479 4.416 1.00 0.00 C ATOM 620 OG SER A 44 -7.425 -18.265 4.047 1.00 0.00 O ATOM 0 H SER A 44 -5.737 -19.990 2.959 1.00 0.00 H new ATOM 0 HA SER A 44 -8.109 -21.542 3.816 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.136 -19.345 4.420 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.762 -19.750 5.431 1.00 0.00 H new ATOM 0 HG SER A 44 -7.492 -18.144 3.077 1.00 0.00 H new ATOM 626 N SER A 45 -8.695 -21.370 1.388 1.00 0.00 N ATOM 627 CA SER A 45 -9.258 -21.231 0.050 1.00 0.00 C ATOM 628 C SER A 45 -10.415 -20.237 0.048 1.00 0.00 C ATOM 629 O SER A 45 -10.456 -19.317 -0.768 1.00 0.00 O ATOM 630 CB SER A 45 -9.736 -22.589 -0.468 1.00 0.00 C ATOM 631 OG SER A 45 -10.585 -23.224 0.472 1.00 0.00 O ATOM 0 H SER A 45 -8.680 -22.326 1.742 1.00 0.00 H new ATOM 0 HA SER A 45 -8.477 -20.853 -0.609 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.267 -22.456 -1.410 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.876 -23.226 -0.674 1.00 0.00 H new ATOM 0 HG SER A 45 -10.878 -24.089 0.116 1.00 0.00 H new ATOM 637 N GLY A 46 -11.355 -20.430 0.968 1.00 0.00 N ATOM 638 CA GLY A 46 -12.500 -19.544 1.056 1.00 0.00 C ATOM 639 C GLY A 46 -13.811 -20.264 0.812 1.00 0.00 C ATOM 640 O GLY A 46 -13.790 -21.436 0.437 1.00 0.00 O ATOM 0 H GLY A 46 -11.344 -21.185 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.522 -19.081 2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.390 -18.740 0.328 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -4.682 -1.894 -1.130 1.00 0.00 ZN