USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 309 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 27 HIS : no HD1:sc= -1.88! C(o=-4.2!,f=-4.9!) USER MOD Set 1.2: A 30 GLN :FLIP amide:sc= -2.36 F(o=-5.3!,f=-4.2) USER MOD Single : A 1 GLY N :NH3+ -132:sc= 0.0238 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= -4.29! (180deg=-9.19!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.054) USER MOD Single : A 23 SER OG : rot 180:sc=-0.00177 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.24 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.34 K(o=-1.3,f=-3.8!) USER MOD Single : A 36 THR OG1 : rot -61:sc= -0.532 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.887 -28.120 3.468 1.00 0.00 N ATOM 2 CA GLY A 1 6.725 -27.254 3.541 1.00 0.00 C ATOM 3 C GLY A 1 5.463 -28.006 3.914 1.00 0.00 C ATOM 4 O GLY A 1 5.513 -28.987 4.656 1.00 0.00 O ATOM 0 H1 GLY A 1 8.674 -27.690 3.995 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.657 -29.045 3.883 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.164 -28.246 2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.907 -26.469 4.275 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.581 -26.763 2.578 1.00 0.00 H new ATOM 8 N SER A 2 4.328 -27.546 3.398 1.00 0.00 N ATOM 9 CA SER A 2 3.046 -28.179 3.686 1.00 0.00 C ATOM 10 C SER A 2 2.924 -28.511 5.170 1.00 0.00 C ATOM 11 O SER A 2 2.463 -29.590 5.540 1.00 0.00 O ATOM 12 CB SER A 2 2.884 -29.452 2.852 1.00 0.00 C ATOM 13 OG SER A 2 2.817 -29.151 1.469 1.00 0.00 O ATOM 0 H SER A 2 4.270 -26.738 2.779 1.00 0.00 H new ATOM 0 HA SER A 2 2.255 -27.477 3.423 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.722 -30.123 3.041 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.979 -29.978 3.157 1.00 0.00 H new ATOM 0 HG SER A 2 2.715 -29.981 0.958 1.00 0.00 H new ATOM 19 N SER A 3 3.341 -27.573 6.015 1.00 0.00 N ATOM 20 CA SER A 3 3.282 -27.766 7.459 1.00 0.00 C ATOM 21 C SER A 3 1.923 -27.345 8.009 1.00 0.00 C ATOM 22 O SER A 3 1.800 -26.317 8.673 1.00 0.00 O ATOM 23 CB SER A 3 4.392 -26.968 8.147 1.00 0.00 C ATOM 24 OG SER A 3 4.617 -27.438 9.465 1.00 0.00 O ATOM 0 H SER A 3 3.723 -26.673 5.725 1.00 0.00 H new ATOM 0 HA SER A 3 3.425 -28.827 7.665 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.312 -27.046 7.568 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.121 -25.913 8.175 1.00 0.00 H new ATOM 0 HG SER A 3 5.332 -26.913 9.882 1.00 0.00 H new ATOM 30 N GLY A 4 0.902 -28.150 7.726 1.00 0.00 N ATOM 31 CA GLY A 4 -0.435 -27.845 8.199 1.00 0.00 C ATOM 32 C GLY A 4 -0.940 -26.509 7.690 1.00 0.00 C ATOM 33 O GLY A 4 -0.482 -25.456 8.133 1.00 0.00 O ATOM 0 H GLY A 4 0.978 -29.007 7.178 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.118 -28.633 7.881 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.439 -27.840 9.289 1.00 0.00 H new ATOM 37 N SER A 5 -1.885 -26.552 6.757 1.00 0.00 N ATOM 38 CA SER A 5 -2.448 -25.336 6.183 1.00 0.00 C ATOM 39 C SER A 5 -3.289 -24.588 7.213 1.00 0.00 C ATOM 40 O SER A 5 -3.860 -25.192 8.121 1.00 0.00 O ATOM 41 CB SER A 5 -3.302 -25.672 4.958 1.00 0.00 C ATOM 42 OG SER A 5 -3.568 -24.512 4.188 1.00 0.00 O ATOM 0 H SER A 5 -2.277 -27.416 6.382 1.00 0.00 H new ATOM 0 HA SER A 5 -1.623 -24.693 5.877 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.787 -26.410 4.343 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.241 -26.123 5.278 1.00 0.00 H new ATOM 0 HG SER A 5 -4.113 -24.753 3.410 1.00 0.00 H new ATOM 48 N SER A 6 -3.360 -23.269 7.065 1.00 0.00 N ATOM 49 CA SER A 6 -4.128 -22.437 7.984 1.00 0.00 C ATOM 50 C SER A 6 -5.272 -21.737 7.257 1.00 0.00 C ATOM 51 O SER A 6 -5.126 -21.310 6.113 1.00 0.00 O ATOM 52 CB SER A 6 -3.219 -21.399 8.646 1.00 0.00 C ATOM 53 OG SER A 6 -2.299 -22.016 9.530 1.00 0.00 O ATOM 0 H SER A 6 -2.895 -22.754 6.318 1.00 0.00 H new ATOM 0 HA SER A 6 -4.551 -23.083 8.753 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.676 -20.845 7.880 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.825 -20.677 9.193 1.00 0.00 H new ATOM 0 HG SER A 6 -1.729 -21.332 9.939 1.00 0.00 H new ATOM 59 N GLY A 7 -6.413 -21.625 7.931 1.00 0.00 N ATOM 60 CA GLY A 7 -7.567 -20.978 7.335 1.00 0.00 C ATOM 61 C GLY A 7 -8.022 -19.765 8.122 1.00 0.00 C ATOM 62 O GLY A 7 -8.817 -19.883 9.055 1.00 0.00 O ATOM 0 H GLY A 7 -6.558 -21.971 8.879 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.325 -20.676 6.316 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.387 -21.693 7.269 1.00 0.00 H new ATOM 66 N THR A 8 -7.517 -18.594 7.747 1.00 0.00 N ATOM 67 CA THR A 8 -7.874 -17.355 8.426 1.00 0.00 C ATOM 68 C THR A 8 -8.980 -16.619 7.680 1.00 0.00 C ATOM 69 O THR A 8 -9.879 -16.043 8.293 1.00 0.00 O ATOM 70 CB THR A 8 -6.657 -16.421 8.569 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.006 -15.280 9.359 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.161 -15.967 7.204 1.00 0.00 C ATOM 0 H THR A 8 -6.859 -18.478 6.976 1.00 0.00 H new ATOM 0 HA THR A 8 -8.230 -17.630 9.419 1.00 0.00 H new ATOM 0 HB THR A 8 -5.858 -16.974 9.063 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.227 -14.692 9.447 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.301 -15.309 7.330 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.869 -16.837 6.615 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.957 -15.430 6.688 1.00 0.00 H new ATOM 80 N GLY A 9 -8.910 -16.642 6.353 1.00 0.00 N ATOM 81 CA GLY A 9 -9.913 -15.973 5.545 1.00 0.00 C ATOM 82 C GLY A 9 -9.454 -14.612 5.060 1.00 0.00 C ATOM 83 O GLY A 9 -9.395 -13.658 5.835 1.00 0.00 O ATOM 0 H GLY A 9 -8.176 -17.112 5.823 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.159 -16.597 4.686 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.827 -15.858 6.128 1.00 0.00 H new ATOM 87 N GLU A 10 -9.126 -14.522 3.775 1.00 0.00 N ATOM 88 CA GLU A 10 -8.667 -13.268 3.190 1.00 0.00 C ATOM 89 C GLU A 10 -9.768 -12.212 3.234 1.00 0.00 C ATOM 90 O GLU A 10 -10.903 -12.498 3.613 1.00 0.00 O ATOM 91 CB GLU A 10 -8.214 -13.489 1.745 1.00 0.00 C ATOM 92 CG GLU A 10 -9.345 -13.866 0.804 1.00 0.00 C ATOM 93 CD GLU A 10 -9.564 -15.365 0.726 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.665 -16.071 0.225 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.636 -15.831 1.168 1.00 0.00 O ATOM 0 H GLU A 10 -9.170 -15.302 3.120 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.821 -12.911 3.777 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.736 -12.580 1.380 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.459 -14.275 1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.265 -13.385 1.137 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.127 -13.482 -0.193 1.00 0.00 H new ATOM 102 N LYS A 11 -9.423 -10.990 2.842 1.00 0.00 N ATOM 103 CA LYS A 11 -10.380 -9.890 2.835 1.00 0.00 C ATOM 104 C LYS A 11 -10.294 -9.102 1.532 1.00 0.00 C ATOM 105 O LYS A 11 -9.270 -9.097 0.848 1.00 0.00 O ATOM 106 CB LYS A 11 -10.128 -8.960 4.024 1.00 0.00 C ATOM 107 CG LYS A 11 -10.560 -9.545 5.357 1.00 0.00 C ATOM 108 CD LYS A 11 -12.074 -9.607 5.475 1.00 0.00 C ATOM 109 CE LYS A 11 -12.656 -8.264 5.888 1.00 0.00 C ATOM 110 NZ LYS A 11 -12.413 -7.975 7.329 1.00 0.00 N ATOM 0 H LYS A 11 -8.487 -10.737 2.525 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.381 -10.312 2.918 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.065 -8.722 4.069 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.658 -8.022 3.860 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.144 -10.547 5.468 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.155 -8.941 6.169 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.502 -9.912 4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.352 -10.366 6.206 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.215 -7.474 5.280 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.728 -8.257 5.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.321 -7.808 7.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.933 -8.786 7.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.815 -7.129 7.417 1.00 0.00 H new ATOM 124 N PRO A 12 -11.392 -8.418 1.180 1.00 0.00 N ATOM 125 CA PRO A 12 -11.464 -7.612 -0.043 1.00 0.00 C ATOM 126 C PRO A 12 -10.592 -6.364 0.034 1.00 0.00 C ATOM 127 O PRO A 12 -10.542 -5.571 -0.907 1.00 0.00 O ATOM 128 CB PRO A 12 -12.944 -7.227 -0.127 1.00 0.00 C ATOM 129 CG PRO A 12 -13.429 -7.280 1.280 1.00 0.00 C ATOM 130 CD PRO A 12 -12.648 -8.378 1.947 1.00 0.00 C ATOM 0 HA PRO A 12 -11.102 -8.158 -0.914 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.071 -6.231 -0.552 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.497 -7.918 -0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.270 -6.327 1.784 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.499 -7.485 1.316 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.469 -8.161 3.000 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.176 -9.331 1.903 1.00 0.00 H new ATOM 138 N TYR A 13 -9.907 -6.194 1.159 1.00 0.00 N ATOM 139 CA TYR A 13 -9.039 -5.040 1.359 1.00 0.00 C ATOM 140 C TYR A 13 -7.767 -5.438 2.102 1.00 0.00 C ATOM 141 O TYR A 13 -7.811 -5.803 3.276 1.00 0.00 O ATOM 142 CB TYR A 13 -9.776 -3.949 2.136 1.00 0.00 C ATOM 143 CG TYR A 13 -11.174 -3.681 1.624 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.379 -3.038 0.410 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.289 -4.071 2.356 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.654 -2.791 -0.061 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.568 -3.829 1.892 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.745 -3.189 0.684 1.00 0.00 C ATOM 149 OH TYR A 13 -15.017 -2.945 0.218 1.00 0.00 O ATOM 0 H TYR A 13 -9.936 -6.841 1.947 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.760 -4.653 0.379 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.831 -4.237 3.186 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.197 -3.026 2.088 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.527 -2.726 -0.176 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.154 -4.572 3.303 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.796 -2.289 -1.007 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.424 -4.140 2.473 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.672 -3.289 0.860 1.00 0.00 H new ATOM 159 N GLU A 14 -6.636 -5.364 1.408 1.00 0.00 N ATOM 160 CA GLU A 14 -5.351 -5.716 2.002 1.00 0.00 C ATOM 161 C GLU A 14 -4.259 -4.753 1.546 1.00 0.00 C ATOM 162 O GLU A 14 -4.131 -4.459 0.357 1.00 0.00 O ATOM 163 CB GLU A 14 -4.969 -7.151 1.631 1.00 0.00 C ATOM 164 CG GLU A 14 -3.998 -7.793 2.607 1.00 0.00 C ATOM 165 CD GLU A 14 -3.509 -9.149 2.136 1.00 0.00 C ATOM 166 OE1 GLU A 14 -2.753 -9.194 1.143 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.883 -10.165 2.759 1.00 0.00 O ATOM 0 H GLU A 14 -6.583 -5.064 0.435 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.447 -5.642 3.085 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.873 -7.757 1.579 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.526 -7.154 0.635 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.143 -7.132 2.751 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.483 -7.903 3.577 1.00 0.00 H new ATOM 174 N CYS A 15 -3.473 -4.265 2.500 1.00 0.00 N ATOM 175 CA CYS A 15 -2.392 -3.335 2.199 1.00 0.00 C ATOM 176 C CYS A 15 -1.344 -3.989 1.303 1.00 0.00 C ATOM 177 O CYS A 15 -0.724 -4.984 1.678 1.00 0.00 O ATOM 178 CB CYS A 15 -1.738 -2.845 3.493 1.00 0.00 C ATOM 179 SG CYS A 15 -0.253 -1.821 3.234 1.00 0.00 S ATOM 0 H CYS A 15 -3.565 -4.499 3.489 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.817 -2.483 1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.469 -2.269 4.061 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.469 -3.709 4.101 1.00 0.00 H new ATOM 184 N LYS A 16 -1.152 -3.423 0.116 1.00 0.00 N ATOM 185 CA LYS A 16 -0.180 -3.949 -0.834 1.00 0.00 C ATOM 186 C LYS A 16 1.217 -3.412 -0.537 1.00 0.00 C ATOM 187 O LYS A 16 2.055 -3.308 -1.432 1.00 0.00 O ATOM 188 CB LYS A 16 -0.584 -3.582 -2.264 1.00 0.00 C ATOM 189 CG LYS A 16 -1.919 -4.170 -2.688 1.00 0.00 C ATOM 190 CD LYS A 16 -1.786 -5.632 -3.080 1.00 0.00 C ATOM 191 CE LYS A 16 -3.145 -6.306 -3.188 1.00 0.00 C ATOM 192 NZ LYS A 16 -3.729 -6.162 -4.550 1.00 0.00 N ATOM 0 H LYS A 16 -1.657 -2.599 -0.211 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.163 -5.034 -0.734 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.630 -2.497 -2.353 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.190 -3.925 -2.951 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.635 -4.075 -1.872 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.317 -3.602 -3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.264 -5.708 -4.034 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.178 -6.154 -2.341 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.046 -7.364 -2.945 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.824 -5.873 -2.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.655 -6.635 -4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.847 -5.153 -4.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.093 -6.598 -5.248 1.00 0.00 H new ATOM 206 N GLU A 17 1.460 -3.075 0.726 1.00 0.00 N ATOM 207 CA GLU A 17 2.756 -2.550 1.140 1.00 0.00 C ATOM 208 C GLU A 17 3.443 -3.504 2.113 1.00 0.00 C ATOM 209 O GLU A 17 4.667 -3.643 2.104 1.00 0.00 O ATOM 210 CB GLU A 17 2.590 -1.174 1.789 1.00 0.00 C ATOM 211 CG GLU A 17 1.539 -0.307 1.116 1.00 0.00 C ATOM 212 CD GLU A 17 2.089 0.459 -0.072 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.211 0.996 0.037 1.00 0.00 O ATOM 214 OE2 GLU A 17 1.397 0.521 -1.109 1.00 0.00 O ATOM 0 H GLU A 17 0.777 -3.156 1.479 1.00 0.00 H new ATOM 0 HA GLU A 17 3.380 -2.452 0.252 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.323 -1.306 2.838 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.547 -0.653 1.767 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.711 -0.935 0.787 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.135 0.398 1.843 1.00 0.00 H new ATOM 221 N CYS A 18 2.648 -4.159 2.952 1.00 0.00 N ATOM 222 CA CYS A 18 3.177 -5.099 3.932 1.00 0.00 C ATOM 223 C CYS A 18 2.419 -6.422 3.882 1.00 0.00 C ATOM 224 O CYS A 18 3.021 -7.495 3.867 1.00 0.00 O ATOM 225 CB CYS A 18 3.093 -4.503 5.339 1.00 0.00 C ATOM 226 SG CYS A 18 1.392 -4.216 5.924 1.00 0.00 S ATOM 0 H CYS A 18 1.633 -4.056 2.973 1.00 0.00 H new ATOM 0 HA CYS A 18 4.222 -5.290 3.687 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.598 -5.172 6.036 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.636 -3.558 5.355 1.00 0.00 H new ATOM 231 N GLY A 19 1.092 -6.337 3.857 1.00 0.00 N ATOM 232 CA GLY A 19 0.273 -7.534 3.808 1.00 0.00 C ATOM 233 C GLY A 19 -0.811 -7.537 4.868 1.00 0.00 C ATOM 234 O GLY A 19 -1.265 -8.597 5.300 1.00 0.00 O ATOM 0 H GLY A 19 0.570 -5.461 3.870 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.186 -7.617 2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.908 -8.411 3.939 1.00 0.00 H new ATOM 238 N LYS A 20 -1.227 -6.348 5.291 1.00 0.00 N ATOM 239 CA LYS A 20 -2.264 -6.217 6.307 1.00 0.00 C ATOM 240 C LYS A 20 -3.652 -6.239 5.675 1.00 0.00 C ATOM 241 O LYS A 20 -3.804 -5.985 4.480 1.00 0.00 O ATOM 242 CB LYS A 20 -2.072 -4.920 7.097 1.00 0.00 C ATOM 243 CG LYS A 20 -2.558 -5.004 8.533 1.00 0.00 C ATOM 244 CD LYS A 20 -1.456 -5.470 9.469 1.00 0.00 C ATOM 245 CE LYS A 20 -2.024 -6.154 10.703 1.00 0.00 C ATOM 246 NZ LYS A 20 -2.520 -7.525 10.398 1.00 0.00 N ATOM 0 H LYS A 20 -0.861 -5.461 4.945 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.180 -7.065 6.987 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.014 -4.657 7.095 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.602 -4.114 6.590 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.919 -4.027 8.853 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.402 -5.691 8.593 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.796 -6.159 8.941 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.849 -4.616 9.772 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.255 -6.209 11.474 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.839 -5.554 11.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.725 -8.026 11.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.388 -7.461 9.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.794 -8.047 9.867 1.00 0.00 H new ATOM 260 N ALA A 21 -4.661 -6.542 6.484 1.00 0.00 N ATOM 261 CA ALA A 21 -6.037 -6.593 6.004 1.00 0.00 C ATOM 262 C ALA A 21 -6.965 -5.791 6.910 1.00 0.00 C ATOM 263 O ALA A 21 -6.810 -5.792 8.131 1.00 0.00 O ATOM 264 CB ALA A 21 -6.509 -8.036 5.907 1.00 0.00 C ATOM 0 H ALA A 21 -4.552 -6.756 7.475 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.066 -6.145 5.011 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.538 -8.059 5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.870 -8.582 5.213 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.458 -8.502 6.891 1.00 0.00 H new ATOM 270 N PHE A 22 -7.928 -5.106 6.303 1.00 0.00 N ATOM 271 CA PHE A 22 -8.881 -4.297 7.055 1.00 0.00 C ATOM 272 C PHE A 22 -10.288 -4.443 6.485 1.00 0.00 C ATOM 273 O PHE A 22 -10.511 -4.240 5.292 1.00 0.00 O ATOM 274 CB PHE A 22 -8.461 -2.826 7.035 1.00 0.00 C ATOM 275 CG PHE A 22 -7.005 -2.614 7.340 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.061 -2.636 6.327 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.582 -2.392 8.641 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.721 -2.441 6.604 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.243 -2.196 8.924 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.312 -2.222 7.904 1.00 0.00 C ATOM 0 H PHE A 22 -8.070 -5.095 5.293 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.887 -4.652 8.085 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.683 -2.406 6.054 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.060 -2.275 7.760 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.376 -2.808 5.308 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.306 -2.372 9.442 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.995 -2.460 5.805 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.925 -2.023 9.942 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.265 -2.071 8.123 1.00 0.00 H new ATOM 290 N SER A 23 -11.236 -4.799 7.347 1.00 0.00 N ATOM 291 CA SER A 23 -12.621 -4.977 6.930 1.00 0.00 C ATOM 292 C SER A 23 -13.174 -3.693 6.319 1.00 0.00 C ATOM 293 O SER A 23 -13.981 -3.733 5.390 1.00 0.00 O ATOM 294 CB SER A 23 -13.484 -5.402 8.120 1.00 0.00 C ATOM 295 OG SER A 23 -13.720 -4.311 8.993 1.00 0.00 O ATOM 0 H SER A 23 -11.069 -4.970 8.339 1.00 0.00 H new ATOM 0 HA SER A 23 -12.648 -5.760 6.173 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.434 -5.797 7.761 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.989 -6.207 8.664 1.00 0.00 H new ATOM 0 HG SER A 23 -14.275 -4.607 9.744 1.00 0.00 H new ATOM 301 N GLN A 24 -12.734 -2.556 6.848 1.00 0.00 N ATOM 302 CA GLN A 24 -13.185 -1.260 6.355 1.00 0.00 C ATOM 303 C GLN A 24 -12.104 -0.592 5.512 1.00 0.00 C ATOM 304 O GLN A 24 -10.911 -0.806 5.729 1.00 0.00 O ATOM 305 CB GLN A 24 -13.571 -0.352 7.525 1.00 0.00 C ATOM 306 CG GLN A 24 -14.855 -0.771 8.223 1.00 0.00 C ATOM 307 CD GLN A 24 -16.096 -0.270 7.511 1.00 0.00 C ATOM 308 OE1 GLN A 24 -16.432 -0.737 6.422 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.785 0.685 8.124 1.00 0.00 N ATOM 0 H GLN A 24 -12.066 -2.506 7.617 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.061 -1.423 5.727 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.758 -0.344 8.251 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.682 0.669 7.160 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -14.891 -1.859 8.287 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.849 -0.392 9.245 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.470 1.043 9.026 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.630 1.061 7.693 1.00 0.00 H new ATOM 318 N THR A 25 -12.529 0.220 4.548 1.00 0.00 N ATOM 319 CA THR A 25 -11.598 0.918 3.671 1.00 0.00 C ATOM 320 C THR A 25 -10.770 1.936 4.447 1.00 0.00 C ATOM 321 O THR A 25 -9.540 1.912 4.407 1.00 0.00 O ATOM 322 CB THR A 25 -12.337 1.639 2.528 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.259 2.593 3.065 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.082 0.642 1.652 1.00 0.00 C ATOM 0 H THR A 25 -13.513 0.410 4.356 1.00 0.00 H new ATOM 0 HA THR A 25 -10.936 0.163 3.247 1.00 0.00 H new ATOM 0 HB THR A 25 -11.598 2.155 1.916 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.723 3.048 2.332 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.596 1.174 0.852 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.373 -0.064 1.221 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.811 0.101 2.255 1.00 0.00 H new ATOM 332 N THR A 26 -11.453 2.830 5.156 1.00 0.00 N ATOM 333 CA THR A 26 -10.780 3.857 5.941 1.00 0.00 C ATOM 334 C THR A 26 -9.706 3.250 6.836 1.00 0.00 C ATOM 335 O THR A 26 -8.677 3.874 7.098 1.00 0.00 O ATOM 336 CB THR A 26 -11.778 4.639 6.816 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.077 5.571 7.647 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.594 3.693 7.684 1.00 0.00 C ATOM 0 H THR A 26 -12.471 2.863 5.202 1.00 0.00 H new ATOM 0 HA THR A 26 -10.314 4.542 5.232 1.00 0.00 H new ATOM 0 HB THR A 26 -12.457 5.180 6.157 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.719 6.065 8.199 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.292 4.268 8.293 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.150 3.004 7.048 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.926 3.128 8.334 1.00 0.00 H new ATOM 346 N HIS A 27 -9.950 2.029 7.301 1.00 0.00 N ATOM 347 CA HIS A 27 -9.001 1.336 8.166 1.00 0.00 C ATOM 348 C HIS A 27 -7.736 0.967 7.398 1.00 0.00 C ATOM 349 O HIS A 27 -6.655 0.854 7.978 1.00 0.00 O ATOM 350 CB HIS A 27 -9.640 0.078 8.754 1.00 0.00 C ATOM 351 CG HIS A 27 -10.559 0.355 9.904 1.00 0.00 C ATOM 352 ND1 HIS A 27 -11.613 -0.468 10.240 1.00 0.00 N ATOM 353 CD2 HIS A 27 -10.577 1.370 10.799 1.00 0.00 C ATOM 354 CE1 HIS A 27 -12.241 0.030 11.290 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.631 1.145 11.649 1.00 0.00 N ATOM 0 H HIS A 27 -10.796 1.499 7.094 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.728 2.009 8.978 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.196 -0.437 7.971 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.852 -0.600 9.084 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.890 2.202 10.837 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.106 -0.401 11.773 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.900 1.742 12.431 1.00 0.00 H new ATOM 363 N LEU A 28 -7.877 0.779 6.090 1.00 0.00 N ATOM 364 CA LEU A 28 -6.745 0.422 5.242 1.00 0.00 C ATOM 365 C LEU A 28 -5.936 1.658 4.864 1.00 0.00 C ATOM 366 O LEU A 28 -4.728 1.576 4.637 1.00 0.00 O ATOM 367 CB LEU A 28 -7.233 -0.288 3.978 1.00 0.00 C ATOM 368 CG LEU A 28 -6.183 -0.523 2.892 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.923 -1.129 3.489 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.741 -1.419 1.796 1.00 0.00 C ATOM 0 H LEU A 28 -8.764 0.868 5.594 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.100 -0.253 5.805 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.651 -1.253 4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.046 0.297 3.548 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.924 0.439 2.450 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.187 -1.289 2.701 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.512 -0.451 4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.165 -2.083 3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.980 -1.576 1.031 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.029 -2.380 2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.614 -0.945 1.347 1.00 0.00 H new ATOM 382 N ILE A 29 -6.609 2.802 4.800 1.00 0.00 N ATOM 383 CA ILE A 29 -5.951 4.056 4.452 1.00 0.00 C ATOM 384 C ILE A 29 -5.133 4.590 5.623 1.00 0.00 C ATOM 385 O ILE A 29 -4.016 5.075 5.441 1.00 0.00 O ATOM 386 CB ILE A 29 -6.972 5.127 4.023 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.815 4.618 2.852 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.259 6.418 3.649 1.00 0.00 C ATOM 389 CD1 ILE A 29 -8.982 5.518 2.512 1.00 0.00 C ATOM 0 H ILE A 29 -7.609 2.887 4.984 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.287 3.843 3.615 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.637 5.332 4.862 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.178 4.515 1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.191 3.623 3.091 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.993 7.165 3.348 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.698 6.786 4.508 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.574 6.229 2.822 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.535 5.095 1.673 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.641 5.601 3.376 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.612 6.507 2.241 1.00 0.00 H new ATOM 401 N GLN A 30 -5.695 4.495 6.823 1.00 0.00 N ATOM 402 CA GLN A 30 -5.016 4.968 8.024 1.00 0.00 C ATOM 403 C GLN A 30 -3.683 4.252 8.213 1.00 0.00 C ATOM 404 O GLN A 30 -2.656 4.886 8.461 1.00 0.00 O ATOM 405 CB GLN A 30 -5.901 4.755 9.253 1.00 0.00 C ATOM 406 CG GLN A 30 -6.269 3.300 9.493 1.00 0.00 C ATOM 407 CD GLN A 30 -7.105 3.108 10.743 1.00 0.00 C ATOM 408 OE1 GLN A 30 -7.630 1.901 10.925 1.00 0.00 O flip ATOM 409 NE2 GLN A 30 -7.278 4.033 11.537 1.00 0.00 N flip ATOM 0 H GLN A 30 -6.618 4.095 6.990 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.822 6.034 7.905 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.386 5.141 10.133 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.815 5.338 9.138 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.819 2.921 8.631 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.358 2.708 9.575 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.856 4.944 11.358 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.843 3.888 12.374 1.00 0.00 H new ATOM 418 N HIS A 31 -3.705 2.929 8.094 1.00 0.00 N ATOM 419 CA HIS A 31 -2.497 2.126 8.252 1.00 0.00 C ATOM 420 C HIS A 31 -1.494 2.431 7.143 1.00 0.00 C ATOM 421 O HIS A 31 -0.288 2.479 7.382 1.00 0.00 O ATOM 422 CB HIS A 31 -2.844 0.637 8.247 1.00 0.00 C ATOM 423 CG HIS A 31 -1.706 -0.241 7.828 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.873 -0.873 8.727 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.265 -0.593 6.597 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.032 -1.575 8.067 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.184 -1.422 6.773 1.00 0.00 N ATOM 0 H HIS A 31 -4.546 2.389 7.889 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.043 2.382 9.209 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.169 0.345 9.245 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.687 0.471 7.576 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.944 -0.809 9.742 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.685 -0.280 5.653 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.815 -2.172 8.511 1.00 0.00 H new ATOM 435 N GLN A 32 -2.002 2.635 5.932 1.00 0.00 N ATOM 436 CA GLN A 32 -1.150 2.934 4.787 1.00 0.00 C ATOM 437 C GLN A 32 -0.190 4.075 5.106 1.00 0.00 C ATOM 438 O GLN A 32 0.881 4.185 4.508 1.00 0.00 O ATOM 439 CB GLN A 32 -2.003 3.294 3.570 1.00 0.00 C ATOM 440 CG GLN A 32 -2.491 2.083 2.790 1.00 0.00 C ATOM 441 CD GLN A 32 -3.599 2.427 1.814 1.00 0.00 C ATOM 442 OE1 GLN A 32 -4.098 3.552 1.794 1.00 0.00 O ATOM 443 NE2 GLN A 32 -3.991 1.456 0.997 1.00 0.00 N ATOM 0 H GLN A 32 -2.999 2.599 5.718 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.564 2.044 4.560 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.864 3.875 3.899 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.422 3.934 2.906 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.655 1.645 2.245 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.848 1.326 3.488 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.550 0.538 1.048 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.733 1.629 0.319 1.00 0.00 H new ATOM 452 N ARG A 33 -0.581 4.924 6.051 1.00 0.00 N ATOM 453 CA ARG A 33 0.244 6.059 6.448 1.00 0.00 C ATOM 454 C ARG A 33 1.636 5.598 6.871 1.00 0.00 C ATOM 455 O ARG A 33 2.610 6.342 6.755 1.00 0.00 O ATOM 456 CB ARG A 33 -0.421 6.824 7.593 1.00 0.00 C ATOM 457 CG ARG A 33 -1.532 7.757 7.139 1.00 0.00 C ATOM 458 CD ARG A 33 -2.461 8.118 8.287 1.00 0.00 C ATOM 459 NE ARG A 33 -1.851 9.079 9.203 1.00 0.00 N ATOM 460 CZ ARG A 33 -1.844 10.391 8.995 1.00 0.00 C ATOM 461 NH1 ARG A 33 -2.412 10.896 7.908 1.00 0.00 N ATOM 462 NH2 ARG A 33 -1.269 11.201 9.874 1.00 0.00 N ATOM 0 H ARG A 33 -1.464 4.847 6.556 1.00 0.00 H new ATOM 0 HA ARG A 33 0.345 6.721 5.588 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.828 6.109 8.308 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.337 7.404 8.119 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.098 8.665 6.722 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.104 7.282 6.342 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.386 8.534 7.888 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.729 7.214 8.835 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.406 8.723 10.049 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.855 10.277 7.230 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.405 11.904 7.750 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.831 10.817 10.711 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.265 12.208 9.713 1.00 0.00 H new ATOM 476 N VAL A 34 1.721 4.365 7.362 1.00 0.00 N ATOM 477 CA VAL A 34 2.993 3.804 7.801 1.00 0.00 C ATOM 478 C VAL A 34 3.928 3.569 6.620 1.00 0.00 C ATOM 479 O VAL A 34 5.136 3.407 6.793 1.00 0.00 O ATOM 480 CB VAL A 34 2.791 2.476 8.554 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.833 2.664 9.721 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.284 1.399 7.607 1.00 0.00 C ATOM 0 H VAL A 34 0.924 3.736 7.465 1.00 0.00 H new ATOM 0 HA VAL A 34 3.443 4.532 8.477 1.00 0.00 H new ATOM 0 HB VAL A 34 3.753 2.155 8.953 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.703 1.715 10.241 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.241 3.403 10.411 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.869 3.009 9.348 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.147 0.467 8.156 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.332 1.711 7.178 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.010 1.246 6.808 1.00 0.00 H new ATOM 492 N HIS A 35 3.360 3.550 5.418 1.00 0.00 N ATOM 493 CA HIS A 35 4.143 3.336 4.206 1.00 0.00 C ATOM 494 C HIS A 35 4.107 4.570 3.310 1.00 0.00 C ATOM 495 O HIS A 35 4.970 4.753 2.451 1.00 0.00 O ATOM 496 CB HIS A 35 3.616 2.121 3.442 1.00 0.00 C ATOM 497 CG HIS A 35 3.325 0.941 4.319 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.313 0.167 4.889 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.149 0.407 4.723 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.757 -0.794 5.605 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.444 -0.671 5.521 1.00 0.00 N ATOM 0 H HIS A 35 2.361 3.680 5.257 1.00 0.00 H new ATOM 0 HA HIS A 35 5.177 3.152 4.499 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.706 2.402 2.912 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.348 1.831 2.688 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.316 0.313 4.776 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.162 0.762 4.466 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.286 -1.552 6.164 1.00 0.00 H new ATOM 509 N THR A 36 3.101 5.415 3.515 1.00 0.00 N ATOM 510 CA THR A 36 2.951 6.631 2.725 1.00 0.00 C ATOM 511 C THR A 36 3.372 7.860 3.522 1.00 0.00 C ATOM 512 O THR A 36 2.595 8.799 3.690 1.00 0.00 O ATOM 513 CB THR A 36 1.498 6.815 2.248 1.00 0.00 C ATOM 514 OG1 THR A 36 0.598 6.667 3.352 1.00 0.00 O ATOM 515 CG2 THR A 36 1.151 5.804 1.165 1.00 0.00 C ATOM 0 H THR A 36 2.378 5.279 4.222 1.00 0.00 H new ATOM 0 HA THR A 36 3.600 6.525 1.856 1.00 0.00 H new ATOM 0 HB THR A 36 1.400 7.817 1.831 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.689 5.767 3.730 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.120 5.954 0.844 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.819 5.939 0.314 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.265 4.794 1.560 1.00 0.00 H new ATOM 523 N GLY A 37 4.608 7.847 4.012 1.00 0.00 N ATOM 524 CA GLY A 37 5.111 8.968 4.785 1.00 0.00 C ATOM 525 C GLY A 37 5.748 10.033 3.916 1.00 0.00 C ATOM 526 O GLY A 37 6.417 9.721 2.931 1.00 0.00 O ATOM 0 H GLY A 37 5.270 7.081 3.888 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.293 9.409 5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.843 8.607 5.508 1.00 0.00 H new ATOM 530 N GLU A 38 5.539 11.295 4.279 1.00 0.00 N ATOM 531 CA GLU A 38 6.097 12.409 3.522 1.00 0.00 C ATOM 532 C GLU A 38 7.190 13.116 4.320 1.00 0.00 C ATOM 533 O GLU A 38 6.997 13.466 5.484 1.00 0.00 O ATOM 534 CB GLU A 38 4.996 13.405 3.152 1.00 0.00 C ATOM 535 CG GLU A 38 5.509 14.638 2.427 1.00 0.00 C ATOM 536 CD GLU A 38 6.246 14.297 1.146 1.00 0.00 C ATOM 537 OE1 GLU A 38 5.601 13.784 0.208 1.00 0.00 O ATOM 538 OE2 GLU A 38 7.469 14.544 1.083 1.00 0.00 O ATOM 0 H GLU A 38 4.988 11.571 5.092 1.00 0.00 H new ATOM 0 HA GLU A 38 6.538 12.010 2.609 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.261 12.904 2.523 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.479 13.716 4.060 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.670 15.294 2.195 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.175 15.193 3.088 1.00 0.00 H new ATOM 545 N LYS A 39 8.338 13.322 3.685 1.00 0.00 N ATOM 546 CA LYS A 39 9.463 13.986 4.333 1.00 0.00 C ATOM 547 C LYS A 39 9.552 15.447 3.902 1.00 0.00 C ATOM 548 O LYS A 39 9.279 15.799 2.755 1.00 0.00 O ATOM 549 CB LYS A 39 10.770 13.264 3.999 1.00 0.00 C ATOM 550 CG LYS A 39 10.987 11.996 4.805 1.00 0.00 C ATOM 551 CD LYS A 39 11.867 11.005 4.061 1.00 0.00 C ATOM 552 CE LYS A 39 12.373 9.906 4.983 1.00 0.00 C ATOM 553 NZ LYS A 39 13.090 8.839 4.232 1.00 0.00 N ATOM 0 H LYS A 39 8.514 13.039 2.721 1.00 0.00 H new ATOM 0 HA LYS A 39 9.302 13.951 5.411 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.777 13.016 2.938 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.605 13.943 4.173 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.447 12.246 5.761 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.024 11.535 5.025 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.304 10.562 3.240 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.714 11.530 3.619 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.041 10.337 5.729 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.533 9.469 5.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.419 8.109 4.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.445 8.410 3.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.907 9.251 3.738 1.00 0.00 H new ATOM 567 N PRO A 40 9.945 16.319 4.843 1.00 0.00 N ATOM 568 CA PRO A 40 10.082 17.755 4.584 1.00 0.00 C ATOM 569 C PRO A 40 11.256 18.069 3.663 1.00 0.00 C ATOM 570 O PRO A 40 11.421 19.204 3.216 1.00 0.00 O ATOM 571 CB PRO A 40 10.320 18.346 5.975 1.00 0.00 C ATOM 572 CG PRO A 40 10.912 17.229 6.765 1.00 0.00 C ATOM 573 CD PRO A 40 10.287 15.970 6.232 1.00 0.00 C ATOM 0 HA PRO A 40 9.207 18.163 4.077 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.994 19.201 5.932 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.389 18.696 6.421 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.996 17.204 6.654 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.703 17.349 7.828 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.978 15.129 6.276 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.404 15.687 6.804 1.00 0.00 H new ATOM 581 N SER A 41 12.070 17.056 3.384 1.00 0.00 N ATOM 582 CA SER A 41 13.232 17.225 2.519 1.00 0.00 C ATOM 583 C SER A 41 12.809 17.344 1.058 1.00 0.00 C ATOM 584 O SER A 41 11.899 16.651 0.605 1.00 0.00 O ATOM 585 CB SER A 41 14.196 16.049 2.688 1.00 0.00 C ATOM 586 OG SER A 41 15.350 16.215 1.883 1.00 0.00 O ATOM 0 H SER A 41 11.946 16.110 3.744 1.00 0.00 H new ATOM 0 HA SER A 41 13.739 18.145 2.809 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.488 15.962 3.734 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.692 15.120 2.420 1.00 0.00 H new ATOM 0 HG SER A 41 15.951 15.451 2.011 1.00 0.00 H new ATOM 592 N GLY A 42 13.478 18.229 0.325 1.00 0.00 N ATOM 593 CA GLY A 42 13.158 18.424 -1.077 1.00 0.00 C ATOM 594 C GLY A 42 13.971 17.525 -1.988 1.00 0.00 C ATOM 595 O GLY A 42 13.510 16.473 -2.431 1.00 0.00 O ATOM 0 H GLY A 42 14.236 18.814 0.677 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.097 18.231 -1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.336 19.465 -1.346 1.00 0.00 H new ATOM 599 N PRO A 43 15.212 17.942 -2.282 1.00 0.00 N ATOM 600 CA PRO A 43 16.117 17.182 -3.150 1.00 0.00 C ATOM 601 C PRO A 43 16.599 15.892 -2.497 1.00 0.00 C ATOM 602 O PRO A 43 16.983 15.882 -1.327 1.00 0.00 O ATOM 603 CB PRO A 43 17.289 18.142 -3.366 1.00 0.00 C ATOM 604 CG PRO A 43 17.273 19.035 -2.174 1.00 0.00 C ATOM 605 CD PRO A 43 15.827 19.186 -1.789 1.00 0.00 C ATOM 0 HA PRO A 43 15.629 16.868 -4.073 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.233 17.603 -3.444 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.170 18.711 -4.288 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.852 18.605 -1.356 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.718 20.003 -2.405 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.707 19.294 -0.711 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.378 20.066 -2.249 1.00 0.00 H new ATOM 613 N SER A 44 16.577 14.803 -3.260 1.00 0.00 N ATOM 614 CA SER A 44 17.009 13.506 -2.753 1.00 0.00 C ATOM 615 C SER A 44 17.837 12.764 -3.798 1.00 0.00 C ATOM 616 O SER A 44 17.463 12.693 -4.968 1.00 0.00 O ATOM 617 CB SER A 44 15.797 12.662 -2.353 1.00 0.00 C ATOM 618 OG SER A 44 16.199 11.468 -1.703 1.00 0.00 O ATOM 0 H SER A 44 16.265 14.794 -4.231 1.00 0.00 H new ATOM 0 HA SER A 44 17.631 13.675 -1.874 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.150 13.239 -1.692 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.211 12.418 -3.239 1.00 0.00 H new ATOM 0 HG SER A 44 15.406 10.947 -1.456 1.00 0.00 H new ATOM 624 N SER A 45 18.966 12.212 -3.365 1.00 0.00 N ATOM 625 CA SER A 45 19.851 11.478 -4.262 1.00 0.00 C ATOM 626 C SER A 45 20.691 10.466 -3.488 1.00 0.00 C ATOM 627 O SER A 45 20.662 10.428 -2.259 1.00 0.00 O ATOM 628 CB SER A 45 20.765 12.446 -5.016 1.00 0.00 C ATOM 629 OG SER A 45 21.629 13.130 -4.125 1.00 0.00 O ATOM 0 H SER A 45 19.289 12.259 -2.399 1.00 0.00 H new ATOM 0 HA SER A 45 19.234 10.938 -4.980 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.355 11.897 -5.750 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.161 13.167 -5.567 1.00 0.00 H new ATOM 0 HG SER A 45 22.204 13.741 -4.631 1.00 0.00 H new ATOM 635 N GLY A 46 21.440 9.645 -4.220 1.00 0.00 N ATOM 636 CA GLY A 46 22.277 8.643 -3.587 1.00 0.00 C ATOM 637 C GLY A 46 22.609 7.493 -4.517 1.00 0.00 C ATOM 638 O GLY A 46 23.771 7.096 -4.588 1.00 0.00 O ATOM 0 H GLY A 46 21.481 9.657 -5.239 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.202 9.109 -3.246 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.770 8.256 -2.703 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 0.943 -1.999 5.266 1.00 0.00 ZN