USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 315 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Set 1.1: A 17 GLN :FLIP amide:sc= -1.29 F(o=-4.6,f=-2.8) USER MOD Set 1.2: A 32 GLN :FLIP amide:sc= -1.48 F(o=-3.5,f=-2.8) USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.0521 (180deg=0) USER MOD Single : A 2 SER OG : rot -55:sc= 0.126 USER MOD Single : A 3 SER OG : rot 7:sc= 0.135 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 21:sc= 0.506 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -130:sc= -0.67 (180deg=-3.13!) USER MOD Single : A 13 TYR OH : rot 180:sc= 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 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : 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 USER MOD Single : A 27 GLN : amide:sc= -0.195 X(o=-0.19,f=-0.19) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 39 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0134) 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 9:sc= 0.37! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.188 -4.085 -22.046 1.00 0.00 N ATOM 2 CA GLY A 1 10.272 -2.733 -22.565 1.00 0.00 C ATOM 3 C GLY A 1 8.911 -2.083 -22.713 1.00 0.00 C ATOM 4 O GLY A 1 7.900 -2.770 -22.863 1.00 0.00 O ATOM 0 H1 GLY A 1 10.564 -4.109 -21.077 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.195 -4.393 -22.040 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.745 -4.724 -22.649 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.889 -2.129 -21.899 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.771 -2.750 -23.534 1.00 0.00 H new ATOM 8 N SER A 2 8.883 -0.754 -22.669 1.00 0.00 N ATOM 9 CA SER A 2 7.634 -0.012 -22.793 1.00 0.00 C ATOM 10 C SER A 2 6.673 -0.371 -21.664 1.00 0.00 C ATOM 11 O SER A 2 5.475 -0.545 -21.885 1.00 0.00 O ATOM 12 CB SER A 2 6.979 -0.297 -24.146 1.00 0.00 C ATOM 13 OG SER A 2 5.975 0.660 -24.438 1.00 0.00 O ATOM 0 H SER A 2 9.711 -0.170 -22.548 1.00 0.00 H new ATOM 0 HA SER A 2 7.864 1.051 -22.725 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.736 -0.285 -24.930 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.543 -1.296 -24.139 1.00 0.00 H new ATOM 0 HG SER A 2 5.323 0.683 -23.707 1.00 0.00 H new ATOM 19 N SER A 3 7.209 -0.482 -20.452 1.00 0.00 N ATOM 20 CA SER A 3 6.401 -0.824 -19.288 1.00 0.00 C ATOM 21 C SER A 3 6.945 -0.152 -18.031 1.00 0.00 C ATOM 22 O SER A 3 8.096 -0.361 -17.650 1.00 0.00 O ATOM 23 CB SER A 3 6.366 -2.341 -19.093 1.00 0.00 C ATOM 24 OG SER A 3 5.538 -2.961 -20.062 1.00 0.00 O ATOM 0 H SER A 3 8.199 -0.340 -20.251 1.00 0.00 H new ATOM 0 HA SER A 3 5.387 -0.463 -19.462 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.377 -2.743 -19.163 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.999 -2.574 -18.094 1.00 0.00 H new ATOM 0 HG SER A 3 5.249 -2.295 -20.720 1.00 0.00 H new ATOM 30 N GLY A 4 6.108 0.660 -17.392 1.00 0.00 N ATOM 31 CA GLY A 4 6.522 1.352 -16.185 1.00 0.00 C ATOM 32 C GLY A 4 7.333 2.598 -16.481 1.00 0.00 C ATOM 33 O GLY A 4 8.563 2.574 -16.427 1.00 0.00 O ATOM 0 H GLY A 4 5.151 0.851 -17.689 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.640 1.625 -15.606 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.113 0.676 -15.567 1.00 0.00 H new ATOM 37 N SER A 5 6.644 3.689 -16.797 1.00 0.00 N ATOM 38 CA SER A 5 7.309 4.950 -17.108 1.00 0.00 C ATOM 39 C SER A 5 6.774 6.077 -16.230 1.00 0.00 C ATOM 40 O SER A 5 5.628 6.040 -15.783 1.00 0.00 O ATOM 41 CB SER A 5 7.115 5.302 -18.584 1.00 0.00 C ATOM 42 OG SER A 5 7.665 4.302 -19.424 1.00 0.00 O ATOM 0 H SER A 5 5.626 3.726 -16.845 1.00 0.00 H new ATOM 0 HA SER A 5 8.374 4.831 -16.907 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.052 5.416 -18.797 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.588 6.261 -18.797 1.00 0.00 H new ATOM 0 HG SER A 5 7.526 4.550 -20.362 1.00 0.00 H new ATOM 48 N SER A 6 7.614 7.078 -15.987 1.00 0.00 N ATOM 49 CA SER A 6 7.229 8.215 -15.159 1.00 0.00 C ATOM 50 C SER A 6 6.959 9.446 -16.019 1.00 0.00 C ATOM 51 O SER A 6 7.828 9.902 -16.761 1.00 0.00 O ATOM 52 CB SER A 6 8.325 8.523 -14.137 1.00 0.00 C ATOM 53 OG SER A 6 9.504 8.982 -14.776 1.00 0.00 O ATOM 0 H SER A 6 8.565 7.125 -16.352 1.00 0.00 H new ATOM 0 HA SER A 6 6.312 7.954 -14.630 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.970 9.278 -13.435 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.547 7.628 -13.556 1.00 0.00 H new ATOM 0 HG SER A 6 9.282 9.316 -15.670 1.00 0.00 H new ATOM 59 N GLY A 7 5.746 9.980 -15.913 1.00 0.00 N ATOM 60 CA GLY A 7 5.382 11.153 -16.686 1.00 0.00 C ATOM 61 C GLY A 7 4.253 11.940 -16.049 1.00 0.00 C ATOM 62 O GLY A 7 4.253 12.172 -14.840 1.00 0.00 O ATOM 0 H GLY A 7 5.009 9.621 -15.306 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.254 11.798 -16.795 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.086 10.846 -17.689 1.00 0.00 H new ATOM 66 N THR A 8 3.288 12.353 -16.864 1.00 0.00 N ATOM 67 CA THR A 8 2.150 13.120 -16.375 1.00 0.00 C ATOM 68 C THR A 8 1.584 12.510 -15.098 1.00 0.00 C ATOM 69 O THR A 8 1.659 11.300 -14.890 1.00 0.00 O ATOM 70 CB THR A 8 1.031 13.203 -17.430 1.00 0.00 C ATOM 71 OG1 THR A 8 -0.039 14.022 -16.947 1.00 0.00 O ATOM 72 CG2 THR A 8 0.504 11.817 -17.769 1.00 0.00 C ATOM 0 H THR A 8 3.272 12.169 -17.867 1.00 0.00 H new ATOM 0 HA THR A 8 2.515 14.125 -16.164 1.00 0.00 H new ATOM 0 HB THR A 8 1.447 13.647 -18.334 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.745 14.071 -17.625 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.285 11.901 -18.516 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.315 11.206 -18.165 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.104 11.350 -16.869 1.00 0.00 H new ATOM 80 N GLY A 9 1.016 13.356 -14.244 1.00 0.00 N ATOM 81 CA GLY A 9 0.444 12.880 -12.997 1.00 0.00 C ATOM 82 C GLY A 9 0.842 13.738 -11.812 1.00 0.00 C ATOM 83 O GLY A 9 1.977 13.669 -11.340 1.00 0.00 O ATOM 0 H GLY A 9 0.942 14.362 -14.393 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.643 12.864 -13.082 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.765 11.853 -12.822 1.00 0.00 H new ATOM 87 N VAL A 10 -0.093 14.551 -11.331 1.00 0.00 N ATOM 88 CA VAL A 10 0.166 15.426 -10.194 1.00 0.00 C ATOM 89 C VAL A 10 -0.839 15.183 -9.074 1.00 0.00 C ATOM 90 O VAL A 10 -1.762 15.971 -8.870 1.00 0.00 O ATOM 91 CB VAL A 10 0.111 16.910 -10.605 1.00 0.00 C ATOM 92 CG1 VAL A 10 0.308 17.807 -9.392 1.00 0.00 C ATOM 93 CG2 VAL A 10 1.154 17.205 -11.672 1.00 0.00 C ATOM 0 H VAL A 10 -1.037 14.622 -11.711 1.00 0.00 H new ATOM 0 HA VAL A 10 1.169 15.192 -9.836 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.873 17.118 -11.024 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.266 18.851 -9.701 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.479 17.612 -8.664 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.279 17.601 -8.941 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.102 18.257 -11.951 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.147 16.982 -11.282 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.962 16.587 -12.549 1.00 0.00 H new ATOM 103 N LYS A 11 -0.653 14.085 -8.348 1.00 0.00 N ATOM 104 CA LYS A 11 -1.541 13.737 -7.245 1.00 0.00 C ATOM 105 C LYS A 11 -0.744 13.254 -6.037 1.00 0.00 C ATOM 106 O LYS A 11 0.267 12.563 -6.166 1.00 0.00 O ATOM 107 CB LYS A 11 -2.531 12.656 -7.682 1.00 0.00 C ATOM 108 CG LYS A 11 -3.661 13.181 -8.551 1.00 0.00 C ATOM 109 CD LYS A 11 -3.289 13.155 -10.024 1.00 0.00 C ATOM 110 CE LYS A 11 -4.514 12.952 -10.904 1.00 0.00 C ATOM 111 NZ LYS A 11 -5.251 11.708 -10.550 1.00 0.00 N ATOM 0 H LYS A 11 0.105 13.421 -8.504 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.093 14.632 -6.959 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.993 11.882 -8.229 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.955 12.184 -6.796 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.555 12.579 -8.390 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.906 14.201 -8.254 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.797 14.090 -10.293 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.572 12.354 -10.205 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.179 13.809 -10.803 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.207 12.907 -11.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.427 11.152 -11.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.683 11.145 -9.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.158 11.956 -10.106 1.00 0.00 H new ATOM 125 N PRO A 12 -1.210 13.622 -4.834 1.00 0.00 N ATOM 126 CA PRO A 12 -0.556 13.235 -3.580 1.00 0.00 C ATOM 127 C PRO A 12 -0.700 11.746 -3.288 1.00 0.00 C ATOM 128 O PRO A 12 0.091 11.171 -2.539 1.00 0.00 O ATOM 129 CB PRO A 12 -1.297 14.061 -2.525 1.00 0.00 C ATOM 130 CG PRO A 12 -2.635 14.329 -3.124 1.00 0.00 C ATOM 131 CD PRO A 12 -2.409 14.445 -4.606 1.00 0.00 C ATOM 0 HA PRO A 12 0.518 13.417 -3.607 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.386 13.515 -1.586 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.768 14.989 -2.306 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.333 13.523 -2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.066 15.246 -2.722 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.264 14.076 -5.173 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.249 15.480 -4.908 1.00 0.00 H new ATOM 139 N TYR A 13 -1.713 11.126 -3.883 1.00 0.00 N ATOM 140 CA TYR A 13 -1.960 9.703 -3.685 1.00 0.00 C ATOM 141 C TYR A 13 -1.401 8.885 -4.845 1.00 0.00 C ATOM 142 O TYR A 13 -1.292 9.375 -5.968 1.00 0.00 O ATOM 143 CB TYR A 13 -3.460 9.440 -3.537 1.00 0.00 C ATOM 144 CG TYR A 13 -4.094 10.182 -2.383 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.696 9.942 -1.074 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.091 11.125 -2.601 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.273 10.617 -0.016 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.673 11.807 -1.550 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.261 11.549 -0.259 1.00 0.00 C ATOM 150 OH TYR A 13 -5.838 12.225 0.792 1.00 0.00 O ATOM 0 H TYR A 13 -2.376 11.587 -4.506 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.452 9.396 -2.771 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.963 9.725 -4.461 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.621 8.370 -3.403 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.922 9.215 -0.880 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.417 11.328 -3.610 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.953 10.416 0.996 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.446 12.538 -1.738 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.515 12.846 0.450 1.00 0.00 H new ATOM 160 N GLY A 14 -1.048 7.634 -4.564 1.00 0.00 N ATOM 161 CA GLY A 14 -0.505 6.768 -5.593 1.00 0.00 C ATOM 162 C GLY A 14 -0.457 5.315 -5.161 1.00 0.00 C ATOM 163 O GLY A 14 -0.455 5.014 -3.967 1.00 0.00 O ATOM 0 H GLY A 14 -1.129 7.205 -3.642 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.111 6.856 -6.495 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.500 7.101 -5.851 1.00 0.00 H new ATOM 167 N CYS A 15 -0.419 4.411 -6.135 1.00 0.00 N ATOM 168 CA CYS A 15 -0.372 2.982 -5.851 1.00 0.00 C ATOM 169 C CYS A 15 1.057 2.455 -5.944 1.00 0.00 C ATOM 170 O CYS A 15 1.840 2.901 -6.782 1.00 0.00 O ATOM 171 CB CYS A 15 -1.273 2.218 -6.823 1.00 0.00 C ATOM 172 SG CYS A 15 -1.268 0.413 -6.580 1.00 0.00 S ATOM 0 H CYS A 15 -0.420 4.643 -7.128 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.732 2.827 -4.834 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.294 2.585 -6.720 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.957 2.437 -7.843 1.00 0.00 H new ATOM 177 N SER A 16 1.388 1.504 -5.076 1.00 0.00 N ATOM 178 CA SER A 16 2.724 0.918 -5.058 1.00 0.00 C ATOM 179 C SER A 16 2.815 -0.256 -6.027 1.00 0.00 C ATOM 180 O SER A 16 3.785 -0.384 -6.773 1.00 0.00 O ATOM 181 CB SER A 16 3.081 0.457 -3.643 1.00 0.00 C ATOM 182 OG SER A 16 4.261 -0.328 -3.646 1.00 0.00 O ATOM 0 H SER A 16 0.750 1.123 -4.377 1.00 0.00 H new ATOM 0 HA SER A 16 3.435 1.682 -5.374 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.219 1.325 -2.998 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.256 -0.121 -3.226 1.00 0.00 H new ATOM 0 HG SER A 16 4.469 -0.609 -2.731 1.00 0.00 H new ATOM 188 N GLN A 17 1.798 -1.112 -6.008 1.00 0.00 N ATOM 189 CA GLN A 17 1.764 -2.277 -6.884 1.00 0.00 C ATOM 190 C GLN A 17 2.012 -1.875 -8.334 1.00 0.00 C ATOM 191 O GLN A 17 2.758 -2.539 -9.055 1.00 0.00 O ATOM 192 CB GLN A 17 0.417 -2.992 -6.764 1.00 0.00 C ATOM 193 CG GLN A 17 0.261 -3.785 -5.477 1.00 0.00 C ATOM 194 CD GLN A 17 0.131 -2.896 -4.256 1.00 0.00 C ATOM 195 OE1 GLN A 17 -1.078 -2.405 -4.006 1.00 0.00 O flip ATOM 196 NE2 GLN A 17 1.106 -2.652 -3.544 1.00 0.00 N flip ATOM 0 H GLN A 17 0.987 -1.021 -5.396 1.00 0.00 H new ATOM 0 HA GLN A 17 2.557 -2.957 -6.574 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.383 -2.254 -6.825 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.296 -3.665 -7.613 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.619 -4.423 -5.552 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.122 -4.442 -5.353 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.017 -3.050 -3.773 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.003 -2.052 -2.726 1.00 0.00 H new ATOM 205 N CYS A 18 1.383 -0.783 -8.756 1.00 0.00 N ATOM 206 CA CYS A 18 1.535 -0.292 -10.121 1.00 0.00 C ATOM 207 C CYS A 18 1.705 1.225 -10.137 1.00 0.00 C ATOM 208 O CYS A 18 1.686 1.873 -9.091 1.00 0.00 O ATOM 209 CB CYS A 18 0.323 -0.689 -10.966 1.00 0.00 C ATOM 210 SG CYS A 18 -1.280 -0.260 -10.215 1.00 0.00 S ATOM 0 H CYS A 18 0.763 -0.221 -8.172 1.00 0.00 H new ATOM 0 HA CYS A 18 2.430 -0.745 -10.546 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.398 -0.204 -11.939 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.353 -1.764 -11.143 1.00 0.00 H new ATOM 215 N ALA A 19 1.870 1.783 -11.332 1.00 0.00 N ATOM 216 CA ALA A 19 2.041 3.222 -11.485 1.00 0.00 C ATOM 217 C ALA A 19 0.705 3.909 -11.745 1.00 0.00 C ATOM 218 O ALA A 19 0.424 4.341 -12.863 1.00 0.00 O ATOM 219 CB ALA A 19 3.018 3.521 -12.613 1.00 0.00 C ATOM 0 H ALA A 19 1.889 1.260 -12.208 1.00 0.00 H new ATOM 0 HA ALA A 19 2.447 3.615 -10.553 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.136 4.600 -12.716 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.984 3.070 -12.386 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.634 3.107 -13.546 1.00 0.00 H new ATOM 225 N LYS A 20 -0.117 4.006 -10.706 1.00 0.00 N ATOM 226 CA LYS A 20 -1.425 4.641 -10.821 1.00 0.00 C ATOM 227 C LYS A 20 -1.610 5.705 -9.743 1.00 0.00 C ATOM 228 O LYS A 20 -1.349 5.462 -8.564 1.00 0.00 O ATOM 229 CB LYS A 20 -2.535 3.592 -10.713 1.00 0.00 C ATOM 230 CG LYS A 20 -2.432 2.489 -11.751 1.00 0.00 C ATOM 231 CD LYS A 20 -3.232 2.821 -12.999 1.00 0.00 C ATOM 232 CE LYS A 20 -2.378 3.533 -14.037 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.645 2.571 -14.906 1.00 0.00 N ATOM 0 H LYS A 20 0.099 3.653 -9.774 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.483 5.123 -11.797 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.507 3.147 -9.718 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.501 4.086 -10.815 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.386 2.336 -12.018 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.792 1.553 -11.325 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.637 1.904 -13.427 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.081 3.450 -12.731 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.012 4.170 -14.654 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.664 4.185 -13.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.075 3.095 -15.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.021 1.980 -14.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.327 1.965 -15.405 1.00 0.00 H new ATOM 247 N THR A 21 -2.063 6.885 -10.155 1.00 0.00 N ATOM 248 CA THR A 21 -2.283 7.985 -9.225 1.00 0.00 C ATOM 249 C THR A 21 -3.732 8.457 -9.265 1.00 0.00 C ATOM 250 O THR A 21 -4.408 8.333 -10.286 1.00 0.00 O ATOM 251 CB THR A 21 -1.359 9.177 -9.536 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.528 9.586 -10.898 1.00 0.00 O ATOM 253 CG2 THR A 21 0.097 8.812 -9.288 1.00 0.00 C ATOM 0 H THR A 21 -2.285 7.103 -11.126 1.00 0.00 H new ATOM 0 HA THR A 21 -2.054 7.607 -8.229 1.00 0.00 H new ATOM 0 HB THR A 21 -1.629 10.000 -8.874 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.938 10.345 -11.087 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.731 9.669 -9.514 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.228 8.529 -8.244 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.376 7.975 -9.928 1.00 0.00 H new ATOM 261 N PHE A 22 -4.204 9.000 -8.147 1.00 0.00 N ATOM 262 CA PHE A 22 -5.574 9.490 -8.054 1.00 0.00 C ATOM 263 C PHE A 22 -5.637 10.776 -7.236 1.00 0.00 C ATOM 264 O PHE A 22 -4.938 10.922 -6.233 1.00 0.00 O ATOM 265 CB PHE A 22 -6.477 8.427 -7.425 1.00 0.00 C ATOM 266 CG PHE A 22 -6.465 7.118 -8.161 1.00 0.00 C ATOM 267 CD1 PHE A 22 -5.422 6.222 -7.991 1.00 0.00 C ATOM 268 CD2 PHE A 22 -7.497 6.783 -9.023 1.00 0.00 C ATOM 269 CE1 PHE A 22 -5.408 5.017 -8.668 1.00 0.00 C ATOM 270 CE2 PHE A 22 -7.489 5.580 -9.702 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.444 4.695 -9.523 1.00 0.00 C ATOM 0 H PHE A 22 -3.657 9.112 -7.293 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.926 9.704 -9.063 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.163 8.258 -6.395 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.499 8.805 -7.389 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.611 6.468 -7.322 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.317 7.471 -9.166 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.588 4.328 -8.529 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.299 5.332 -10.372 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.437 3.753 -10.051 1.00 0.00 H new ATOM 281 N SER A 23 -6.480 11.707 -7.672 1.00 0.00 N ATOM 282 CA SER A 23 -6.631 12.984 -6.983 1.00 0.00 C ATOM 283 C SER A 23 -7.324 12.796 -5.637 1.00 0.00 C ATOM 284 O SER A 23 -6.926 13.388 -4.632 1.00 0.00 O ATOM 285 CB SER A 23 -7.429 13.962 -7.847 1.00 0.00 C ATOM 286 OG SER A 23 -6.572 14.723 -8.681 1.00 0.00 O ATOM 0 H SER A 23 -7.068 11.601 -8.498 1.00 0.00 H new ATOM 0 HA SER A 23 -5.636 13.394 -6.806 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.143 13.412 -8.460 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.006 14.630 -7.207 1.00 0.00 H new ATOM 0 HG SER A 23 -7.107 15.339 -9.224 1.00 0.00 H new ATOM 292 N LEU A 24 -8.362 11.967 -5.623 1.00 0.00 N ATOM 293 CA LEU A 24 -9.112 11.699 -4.401 1.00 0.00 C ATOM 294 C LEU A 24 -8.651 10.398 -3.753 1.00 0.00 C ATOM 295 O LEU A 24 -8.373 9.414 -4.440 1.00 0.00 O ATOM 296 CB LEU A 24 -10.610 11.629 -4.703 1.00 0.00 C ATOM 297 CG LEU A 24 -11.275 12.945 -5.110 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.708 12.702 -5.558 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.235 13.941 -3.960 1.00 0.00 C ATOM 0 H LEU A 24 -8.704 11.469 -6.445 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.926 12.516 -3.704 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.766 10.904 -5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.121 11.245 -3.820 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.720 13.367 -5.948 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.165 13.649 -5.844 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.712 12.025 -6.412 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.275 12.258 -4.740 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.712 14.871 -4.268 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.765 13.528 -3.102 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.199 14.139 -3.686 1.00 0.00 H new ATOM 311 N LYS A 25 -8.573 10.398 -2.427 1.00 0.00 N ATOM 312 CA LYS A 25 -8.149 9.217 -1.685 1.00 0.00 C ATOM 313 C LYS A 25 -9.104 8.052 -1.924 1.00 0.00 C ATOM 314 O LYS A 25 -8.675 6.927 -2.178 1.00 0.00 O ATOM 315 CB LYS A 25 -8.073 9.529 -0.189 1.00 0.00 C ATOM 316 CG LYS A 25 -9.383 10.029 0.395 1.00 0.00 C ATOM 317 CD LYS A 25 -9.174 10.696 1.745 1.00 0.00 C ATOM 318 CE LYS A 25 -9.194 9.681 2.877 1.00 0.00 C ATOM 319 NZ LYS A 25 -8.629 10.242 4.135 1.00 0.00 N ATOM 0 H LYS A 25 -8.798 11.204 -1.843 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.159 8.931 -2.041 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.766 8.630 0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.300 10.279 -0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.843 10.737 -0.294 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.076 9.195 0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.221 11.226 1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.953 11.441 1.909 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.219 9.354 3.053 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.624 8.799 2.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.661 9.519 4.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.643 10.531 3.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.188 11.068 4.429 1.00 0.00 H new ATOM 333 N SER A 26 -10.401 8.330 -1.842 1.00 0.00 N ATOM 334 CA SER A 26 -11.417 7.304 -2.048 1.00 0.00 C ATOM 335 C SER A 26 -11.130 6.500 -3.312 1.00 0.00 C ATOM 336 O SER A 26 -11.217 5.272 -3.311 1.00 0.00 O ATOM 337 CB SER A 26 -12.805 7.942 -2.141 1.00 0.00 C ATOM 338 OG SER A 26 -13.345 8.177 -0.852 1.00 0.00 O ATOM 0 H SER A 26 -10.773 9.257 -1.634 1.00 0.00 H new ATOM 0 HA SER A 26 -11.392 6.627 -1.194 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.741 8.882 -2.689 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.472 7.290 -2.705 1.00 0.00 H new ATOM 0 HG SER A 26 -14.231 8.587 -0.938 1.00 0.00 H new ATOM 344 N GLN A 27 -10.786 7.202 -4.387 1.00 0.00 N ATOM 345 CA GLN A 27 -10.486 6.553 -5.658 1.00 0.00 C ATOM 346 C GLN A 27 -9.379 5.517 -5.492 1.00 0.00 C ATOM 347 O GLN A 27 -9.518 4.371 -5.921 1.00 0.00 O ATOM 348 CB GLN A 27 -10.074 7.594 -6.701 1.00 0.00 C ATOM 349 CG GLN A 27 -11.231 8.445 -7.200 1.00 0.00 C ATOM 350 CD GLN A 27 -12.331 7.619 -7.836 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.081 6.821 -8.739 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.559 7.806 -7.366 1.00 0.00 N ATOM 0 H GLN A 27 -10.708 8.219 -4.403 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.387 6.044 -5.999 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.313 8.246 -6.271 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.616 7.085 -7.549 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.644 9.014 -6.367 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.859 9.168 -7.926 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.721 8.478 -6.616 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.340 7.277 -7.755 1.00 0.00 H new ATOM 361 N LEU A 28 -8.280 5.927 -4.869 1.00 0.00 N ATOM 362 CA LEU A 28 -7.148 5.035 -4.647 1.00 0.00 C ATOM 363 C LEU A 28 -7.560 3.832 -3.804 1.00 0.00 C ATOM 364 O LEU A 28 -7.427 2.686 -4.234 1.00 0.00 O ATOM 365 CB LEU A 28 -6.007 5.787 -3.959 1.00 0.00 C ATOM 366 CG LEU A 28 -4.767 4.959 -3.619 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.059 4.511 -4.889 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.821 5.756 -2.732 1.00 0.00 C ATOM 0 H LEU A 28 -8.149 6.872 -4.508 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.805 4.676 -5.617 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.703 6.613 -4.602 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.391 6.225 -3.038 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.085 4.071 -3.072 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.179 3.923 -4.627 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.737 3.903 -5.488 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.753 5.386 -5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.944 5.152 -2.500 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.510 6.662 -3.253 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.331 6.026 -1.807 1.00 0.00 H new ATOM 380 N ILE A 29 -8.063 4.101 -2.604 1.00 0.00 N ATOM 381 CA ILE A 29 -8.498 3.041 -1.703 1.00 0.00 C ATOM 382 C ILE A 29 -9.213 1.931 -2.465 1.00 0.00 C ATOM 383 O ILE A 29 -8.841 0.761 -2.375 1.00 0.00 O ATOM 384 CB ILE A 29 -9.435 3.583 -0.608 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.706 4.617 0.252 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.957 2.443 0.254 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.636 5.489 1.067 1.00 0.00 C ATOM 0 H ILE A 29 -8.179 5.044 -2.233 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.601 2.637 -1.234 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.285 4.070 -1.086 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.022 4.100 0.926 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.099 5.252 -0.394 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.618 2.842 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.509 1.739 -0.369 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.119 1.930 0.726 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.050 6.198 1.652 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.303 6.033 0.399 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.225 4.864 1.738 1.00 0.00 H new ATOM 399 N VAL A 30 -10.242 2.306 -3.219 1.00 0.00 N ATOM 400 CA VAL A 30 -11.009 1.343 -4.000 1.00 0.00 C ATOM 401 C VAL A 30 -10.141 0.687 -5.068 1.00 0.00 C ATOM 402 O VAL A 30 -10.190 -0.528 -5.264 1.00 0.00 O ATOM 403 CB VAL A 30 -12.222 2.007 -4.676 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.961 1.006 -5.552 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.154 2.603 -3.632 1.00 0.00 C ATOM 0 H VAL A 30 -10.563 3.270 -3.305 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.363 0.582 -3.305 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.862 2.815 -5.313 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.815 1.494 -6.021 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.288 0.631 -6.323 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.310 0.174 -4.940 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.006 3.068 -4.128 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.507 1.815 -2.967 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.618 3.354 -3.052 1.00 0.00 H new ATOM 415 N HIS A 31 -9.346 1.499 -5.758 1.00 0.00 N ATOM 416 CA HIS A 31 -8.465 0.998 -6.807 1.00 0.00 C ATOM 417 C HIS A 31 -7.612 -0.158 -6.294 1.00 0.00 C ATOM 418 O HIS A 31 -7.531 -1.210 -6.927 1.00 0.00 O ATOM 419 CB HIS A 31 -7.566 2.120 -7.326 1.00 0.00 C ATOM 420 CG HIS A 31 -6.306 1.628 -7.970 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.159 1.499 -9.335 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.130 1.234 -7.427 1.00 0.00 C ATOM 423 CE1 HIS A 31 -4.948 1.045 -9.604 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.303 0.877 -8.464 1.00 0.00 N ATOM 0 H HIS A 31 -9.294 2.507 -5.609 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.086 0.633 -7.625 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.124 2.717 -8.047 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.307 2.780 -6.498 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -6.874 1.720 -10.029 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.887 1.206 -6.375 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.553 0.845 -10.589 1.00 0.00 H new ATOM 432 N GLN A 32 -6.978 0.046 -5.144 1.00 0.00 N ATOM 433 CA GLN A 32 -6.129 -0.979 -4.547 1.00 0.00 C ATOM 434 C GLN A 32 -6.813 -2.342 -4.587 1.00 0.00 C ATOM 435 O GLN A 32 -6.160 -3.370 -4.768 1.00 0.00 O ATOM 436 CB GLN A 32 -5.786 -0.610 -3.103 1.00 0.00 C ATOM 437 CG GLN A 32 -4.914 0.630 -2.983 1.00 0.00 C ATOM 438 CD GLN A 32 -3.547 0.446 -3.613 1.00 0.00 C ATOM 439 OE1 GLN A 32 -2.850 1.551 -3.848 1.00 0.00 O flip ATOM 440 NE2 GLN A 32 -3.123 -0.678 -3.884 1.00 0.00 N flip ATOM 0 H GLN A 32 -7.036 0.911 -4.607 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.208 -1.037 -5.128 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.710 -0.449 -2.548 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.275 -1.450 -2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.418 1.471 -3.458 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.793 0.884 -1.930 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.694 -1.500 -3.686 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.201 -0.787 -4.307 1.00 0.00 H new ATOM 449 N ARG A 33 -8.131 -2.343 -4.416 1.00 0.00 N ATOM 450 CA ARG A 33 -8.903 -3.580 -4.431 1.00 0.00 C ATOM 451 C ARG A 33 -8.461 -4.482 -5.579 1.00 0.00 C ATOM 452 O ARG A 33 -8.242 -5.679 -5.392 1.00 0.00 O ATOM 453 CB ARG A 33 -10.396 -3.272 -4.555 1.00 0.00 C ATOM 454 CG ARG A 33 -10.959 -2.500 -3.373 1.00 0.00 C ATOM 455 CD ARG A 33 -11.471 -3.436 -2.289 1.00 0.00 C ATOM 456 NE ARG A 33 -10.406 -3.863 -1.386 1.00 0.00 N ATOM 457 CZ ARG A 33 -10.484 -4.943 -0.617 1.00 0.00 C ATOM 458 NH1 ARG A 33 -11.571 -5.701 -0.640 1.00 0.00 N ATOM 459 NH2 ARG A 33 -9.472 -5.267 0.179 1.00 0.00 N ATOM 0 H ARG A 33 -8.687 -1.501 -4.265 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.724 -4.103 -3.492 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.566 -2.699 -5.466 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.944 -4.208 -4.661 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.187 -1.851 -2.960 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.770 -1.855 -3.711 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.252 -2.935 -1.717 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.927 -4.312 -2.752 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.556 -3.301 -1.343 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.351 -5.456 -1.250 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.627 -6.530 -0.048 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.634 -4.686 0.200 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.533 -6.097 0.769 1.00 0.00 H new ATOM 473 N SER A 34 -8.334 -3.900 -6.767 1.00 0.00 N ATOM 474 CA SER A 34 -7.923 -4.652 -7.947 1.00 0.00 C ATOM 475 C SER A 34 -6.825 -5.652 -7.598 1.00 0.00 C ATOM 476 O SER A 34 -6.789 -6.763 -8.129 1.00 0.00 O ATOM 477 CB SER A 34 -7.433 -3.700 -9.040 1.00 0.00 C ATOM 478 OG SER A 34 -6.771 -4.408 -10.074 1.00 0.00 O ATOM 0 H SER A 34 -8.510 -2.910 -6.938 1.00 0.00 H new ATOM 0 HA SER A 34 -8.788 -5.203 -8.316 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.279 -3.151 -9.454 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.756 -2.963 -8.608 1.00 0.00 H new ATOM 0 HG SER A 34 -6.469 -3.777 -10.761 1.00 0.00 H new ATOM 484 N HIS A 35 -5.929 -5.250 -6.702 1.00 0.00 N ATOM 485 CA HIS A 35 -4.829 -6.110 -6.281 1.00 0.00 C ATOM 486 C HIS A 35 -5.272 -7.050 -5.164 1.00 0.00 C ATOM 487 O HIS A 35 -4.633 -7.127 -4.113 1.00 0.00 O ATOM 488 CB HIS A 35 -3.644 -5.265 -5.813 1.00 0.00 C ATOM 489 CG HIS A 35 -3.300 -4.145 -6.747 1.00 0.00 C ATOM 490 ND1 HIS A 35 -2.259 -4.210 -7.648 1.00 0.00 N ATOM 491 CD2 HIS A 35 -3.869 -2.929 -6.917 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.200 -3.080 -8.331 1.00 0.00 C ATOM 493 NE2 HIS A 35 -3.166 -2.286 -7.907 1.00 0.00 N ATOM 0 H HIS A 35 -5.943 -4.334 -6.254 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.521 -6.711 -7.137 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.869 -4.851 -4.830 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.773 -5.909 -5.695 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.632 -5.006 -7.769 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.717 -2.537 -6.376 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.483 -2.846 -9.104 1.00 0.00 H new ATOM 501 N THR A 36 -6.369 -7.763 -5.397 1.00 0.00 N ATOM 502 CA THR A 36 -6.898 -8.696 -4.410 1.00 0.00 C ATOM 503 C THR A 36 -7.747 -9.775 -5.073 1.00 0.00 C ATOM 504 O THR A 36 -8.368 -9.541 -6.109 1.00 0.00 O ATOM 505 CB THR A 36 -7.747 -7.971 -3.350 1.00 0.00 C ATOM 506 OG1 THR A 36 -6.948 -7.002 -2.661 1.00 0.00 O ATOM 507 CG2 THR A 36 -8.326 -8.961 -2.350 1.00 0.00 C ATOM 0 H THR A 36 -6.909 -7.712 -6.261 1.00 0.00 H new ATOM 0 HA THR A 36 -6.040 -9.160 -3.923 1.00 0.00 H new ATOM 0 HB THR A 36 -8.570 -7.468 -3.858 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.496 -6.544 -1.990 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.922 -8.425 -1.611 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.957 -9.680 -2.873 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.514 -9.488 -1.849 1.00 0.00 H new ATOM 515 N GLY A 37 -7.769 -10.959 -4.469 1.00 0.00 N ATOM 516 CA GLY A 37 -8.546 -12.056 -5.015 1.00 0.00 C ATOM 517 C GLY A 37 -7.956 -13.411 -4.676 1.00 0.00 C ATOM 518 O GLY A 37 -8.233 -13.969 -3.614 1.00 0.00 O ATOM 0 H GLY A 37 -7.262 -11.178 -3.611 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.565 -12.001 -4.632 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.606 -11.950 -6.098 1.00 0.00 H new ATOM 522 N VAL A 38 -7.139 -13.942 -5.580 1.00 0.00 N ATOM 523 CA VAL A 38 -6.508 -15.240 -5.372 1.00 0.00 C ATOM 524 C VAL A 38 -4.988 -15.122 -5.394 1.00 0.00 C ATOM 525 O VAL A 38 -4.427 -14.319 -6.141 1.00 0.00 O ATOM 526 CB VAL A 38 -6.949 -16.257 -6.441 1.00 0.00 C ATOM 527 CG1 VAL A 38 -6.396 -15.871 -7.805 1.00 0.00 C ATOM 528 CG2 VAL A 38 -6.507 -17.660 -6.055 1.00 0.00 C ATOM 0 H VAL A 38 -6.898 -13.493 -6.464 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.828 -15.594 -4.392 1.00 0.00 H new ATOM 0 HB VAL A 38 -8.037 -16.247 -6.501 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.718 -16.601 -8.548 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.767 -14.884 -8.082 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.307 -15.851 -7.764 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.827 -18.366 -6.821 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.421 -17.688 -5.966 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.956 -17.933 -5.100 1.00 0.00 H new ATOM 538 N LYS A 39 -4.325 -15.927 -4.571 1.00 0.00 N ATOM 539 CA LYS A 39 -2.869 -15.916 -4.496 1.00 0.00 C ATOM 540 C LYS A 39 -2.293 -17.265 -4.911 1.00 0.00 C ATOM 541 O LYS A 39 -2.829 -18.324 -4.583 1.00 0.00 O ATOM 542 CB LYS A 39 -2.414 -15.569 -3.077 1.00 0.00 C ATOM 543 CG LYS A 39 -2.753 -16.637 -2.051 1.00 0.00 C ATOM 544 CD LYS A 39 -2.461 -16.164 -0.637 1.00 0.00 C ATOM 545 CE LYS A 39 -3.007 -17.135 0.399 1.00 0.00 C ATOM 546 NZ LYS A 39 -2.355 -18.470 0.306 1.00 0.00 N ATOM 0 H LYS A 39 -4.774 -16.596 -3.946 1.00 0.00 H new ATOM 0 HA LYS A 39 -2.500 -15.156 -5.185 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.336 -15.408 -3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.876 -14.629 -2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.806 -16.903 -2.136 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.178 -17.539 -2.260 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.385 -16.055 -0.504 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.903 -15.179 -0.483 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.854 -16.725 1.397 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.083 -17.246 0.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.730 -19.092 1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.551 -18.888 -0.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.328 -18.364 0.429 1.00 0.00 H new ATOM 560 N PRO A 40 -1.173 -17.230 -5.649 1.00 0.00 N ATOM 561 CA PRO A 40 -0.498 -18.442 -6.122 1.00 0.00 C ATOM 562 C PRO A 40 0.157 -19.222 -4.987 1.00 0.00 C ATOM 563 O PRO A 40 0.033 -18.857 -3.818 1.00 0.00 O ATOM 564 CB PRO A 40 0.564 -17.904 -7.084 1.00 0.00 C ATOM 565 CG PRO A 40 0.828 -16.514 -6.618 1.00 0.00 C ATOM 566 CD PRO A 40 -0.479 -16.004 -6.076 1.00 0.00 C ATOM 0 HA PRO A 40 -1.194 -19.143 -6.583 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.469 -18.510 -7.054 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.207 -17.915 -8.114 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.601 -16.500 -5.850 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.182 -15.888 -7.437 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.328 -15.317 -5.243 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.046 -15.465 -6.835 1.00 0.00 H new ATOM 574 N SER A 41 0.855 -20.297 -5.340 1.00 0.00 N ATOM 575 CA SER A 41 1.527 -21.130 -4.350 1.00 0.00 C ATOM 576 C SER A 41 2.969 -20.676 -4.146 1.00 0.00 C ATOM 577 O SER A 41 3.808 -20.818 -5.034 1.00 0.00 O ATOM 578 CB SER A 41 1.499 -22.597 -4.783 1.00 0.00 C ATOM 579 OG SER A 41 1.931 -23.447 -3.735 1.00 0.00 O ATOM 0 H SER A 41 0.970 -20.611 -6.304 1.00 0.00 H new ATOM 0 HA SER A 41 0.995 -21.027 -3.404 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.488 -22.871 -5.084 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.139 -22.734 -5.654 1.00 0.00 H new ATOM 0 HG SER A 41 1.902 -24.379 -4.037 1.00 0.00 H new ATOM 585 N GLY A 42 3.249 -20.128 -2.967 1.00 0.00 N ATOM 586 CA GLY A 42 4.589 -19.660 -2.667 1.00 0.00 C ATOM 587 C GLY A 42 4.589 -18.349 -1.905 1.00 0.00 C ATOM 588 O GLY A 42 4.909 -18.297 -0.717 1.00 0.00 O ATOM 0 H GLY A 42 2.572 -20.000 -2.215 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.112 -20.417 -2.082 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.144 -19.536 -3.597 1.00 0.00 H new ATOM 592 N PRO A 43 4.224 -17.259 -2.595 1.00 0.00 N ATOM 593 CA PRO A 43 4.175 -15.922 -1.996 1.00 0.00 C ATOM 594 C PRO A 43 3.043 -15.781 -0.984 1.00 0.00 C ATOM 595 O PRO A 43 1.877 -16.006 -1.308 1.00 0.00 O ATOM 596 CB PRO A 43 3.937 -15.004 -3.197 1.00 0.00 C ATOM 597 CG PRO A 43 3.264 -15.868 -4.207 1.00 0.00 C ATOM 598 CD PRO A 43 3.829 -17.248 -4.014 1.00 0.00 C ATOM 0 HA PRO A 43 5.083 -15.691 -1.439 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.313 -14.152 -2.926 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.875 -14.603 -3.581 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.183 -15.865 -4.065 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.453 -15.507 -5.218 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.090 -18.019 -4.231 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.681 -17.429 -4.670 1.00 0.00 H new ATOM 606 N SER A 44 3.394 -15.407 0.242 1.00 0.00 N ATOM 607 CA SER A 44 2.408 -15.238 1.302 1.00 0.00 C ATOM 608 C SER A 44 2.493 -13.840 1.907 1.00 0.00 C ATOM 609 O SER A 44 1.476 -13.174 2.104 1.00 0.00 O ATOM 610 CB SER A 44 2.615 -16.292 2.392 1.00 0.00 C ATOM 611 OG SER A 44 2.576 -17.601 1.851 1.00 0.00 O ATOM 0 H SER A 44 4.355 -15.215 0.526 1.00 0.00 H new ATOM 0 HA SER A 44 1.417 -15.366 0.866 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.574 -16.127 2.884 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.843 -16.187 3.154 1.00 0.00 H new ATOM 0 HG SER A 44 2.713 -18.255 2.568 1.00 0.00 H new ATOM 617 N SER A 45 3.713 -13.402 2.199 1.00 0.00 N ATOM 618 CA SER A 45 3.932 -12.085 2.785 1.00 0.00 C ATOM 619 C SER A 45 2.979 -11.057 2.184 1.00 0.00 C ATOM 620 O SER A 45 2.938 -10.869 0.969 1.00 0.00 O ATOM 621 CB SER A 45 5.381 -11.642 2.569 1.00 0.00 C ATOM 622 OG SER A 45 5.596 -11.238 1.228 1.00 0.00 O ATOM 0 H SER A 45 4.565 -13.940 2.039 1.00 0.00 H new ATOM 0 HA SER A 45 3.736 -12.154 3.855 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.617 -10.818 3.243 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.056 -12.461 2.818 1.00 0.00 H new ATOM 0 HG SER A 45 4.738 -11.200 0.756 1.00 0.00 H new ATOM 628 N GLY A 46 2.213 -10.394 3.045 1.00 0.00 N ATOM 629 CA GLY A 46 1.270 -9.394 2.581 1.00 0.00 C ATOM 630 C GLY A 46 -0.076 -9.990 2.218 1.00 0.00 C ATOM 631 O GLY A 46 -0.252 -10.422 1.080 1.00 0.00 O ATOM 0 H GLY A 46 2.229 -10.532 4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.133 -8.641 3.357 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.684 -8.884 1.711 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.660 -0.341 -8.314 1.00 0.00 ZN