USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 359 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 Set 1.1: A 33 HIS : no HD1:sc= -0.895 X(o=-0.9,f=-0.79) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 9 THR OG1 : rot 30:sc= 1.03 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -168:sc= 0.855 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -171:sc= 0.959 (180deg=0.807) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.00855 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0123 USER MOD Single : A 16 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.2) USER MOD Single : A 17 LYS NZ :NH3+ 152:sc= 0.55 (180deg=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -138:sc= -0.724! USER MOD Single : A 35 SER OG : rot -76:sc= 0.278 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -160:sc= 1.7 (180deg=1.35) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.250 13.271 -8.323 1.00 0.00 N ATOM 2 CA ALA A 1 -9.793 12.299 -7.352 1.00 0.00 C ATOM 3 C ALA A 1 -8.661 11.606 -6.609 1.00 0.00 C ATOM 4 O ALA A 1 -7.546 12.125 -6.547 1.00 0.00 O ATOM 5 CB ALA A 1 -10.676 11.280 -8.061 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.026 13.843 -8.712 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.567 13.893 -7.846 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.774 12.762 -9.095 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.403 12.834 -6.625 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.069 10.570 -7.333 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.504 11.794 -8.550 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.088 10.746 -8.808 1.00 0.00 H new ATOM 13 N THR A 2 -8.949 10.439 -6.056 1.00 0.00 N ATOM 14 CA THR A 2 -7.961 9.670 -5.322 1.00 0.00 C ATOM 15 C THR A 2 -8.224 8.181 -5.504 1.00 0.00 C ATOM 16 O THR A 2 -9.285 7.674 -5.140 1.00 0.00 O ATOM 17 CB THR A 2 -7.982 10.023 -3.819 1.00 0.00 C ATOM 18 OG1 THR A 2 -7.837 11.441 -3.651 1.00 0.00 O ATOM 19 CG2 THR A 2 -6.865 9.305 -3.072 1.00 0.00 C ATOM 0 H THR A 2 -9.869 10.001 -6.103 1.00 0.00 H new ATOM 0 HA THR A 2 -6.976 9.919 -5.717 1.00 0.00 H new ATOM 0 HB THR A 2 -8.937 9.698 -3.407 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.852 11.661 -2.696 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.903 9.572 -2.016 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.990 8.227 -3.179 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.901 9.601 -3.486 1.00 0.00 H new ATOM 27 N CYS A 3 -7.255 7.500 -6.081 1.00 0.00 N ATOM 28 CA CYS A 3 -7.353 6.078 -6.337 1.00 0.00 C ATOM 29 C CYS A 3 -6.699 5.288 -5.212 1.00 0.00 C ATOM 30 O CYS A 3 -5.629 5.657 -4.721 1.00 0.00 O ATOM 31 CB CYS A 3 -6.707 5.751 -7.687 1.00 0.00 C ATOM 32 SG CYS A 3 -7.698 6.272 -9.126 1.00 0.00 S ATOM 0 H CYS A 3 -6.376 7.918 -6.386 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.404 5.793 -6.376 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.730 6.232 -7.737 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.536 4.676 -7.746 1.00 0.00 H new ATOM 37 N LYS A 4 -7.351 4.210 -4.800 1.00 0.00 N ATOM 38 CA LYS A 4 -6.846 3.372 -3.724 1.00 0.00 C ATOM 39 C LYS A 4 -6.958 1.899 -4.092 1.00 0.00 C ATOM 40 O LYS A 4 -8.015 1.441 -4.523 1.00 0.00 O ATOM 41 CB LYS A 4 -7.629 3.644 -2.437 1.00 0.00 C ATOM 42 CG LYS A 4 -7.178 2.802 -1.252 1.00 0.00 C ATOM 43 CD LYS A 4 -8.080 3.009 -0.046 1.00 0.00 C ATOM 44 CE LYS A 4 -9.509 2.572 -0.341 1.00 0.00 C ATOM 45 NZ LYS A 4 -10.420 2.816 0.812 1.00 0.00 N ATOM 0 H LYS A 4 -8.236 3.895 -5.198 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.795 3.613 -3.565 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.531 4.699 -2.179 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.687 3.458 -2.621 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.179 1.748 -1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.152 3.061 -0.989 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.692 2.444 0.802 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.071 4.060 0.241 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.879 3.109 -1.214 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.519 1.511 -0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.381 2.504 0.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.083 2.283 1.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.432 3.832 1.036 1.00 0.00 H new ATOM 59 N ALA A 5 -5.864 1.177 -3.907 1.00 0.00 N ATOM 60 CA ALA A 5 -5.800 -0.249 -4.201 1.00 0.00 C ATOM 61 C ALA A 5 -4.520 -0.825 -3.618 1.00 0.00 C ATOM 62 O ALA A 5 -3.502 -0.131 -3.562 1.00 0.00 O ATOM 63 CB ALA A 5 -5.852 -0.494 -5.704 1.00 0.00 C ATOM 0 H ALA A 5 -4.991 1.564 -3.547 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.660 -0.743 -3.749 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.803 -1.565 -5.900 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.783 -0.094 -6.106 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.007 0.002 -6.183 1.00 0.00 H new ATOM 69 N GLU A 6 -4.573 -2.070 -3.167 1.00 0.00 N ATOM 70 CA GLU A 6 -3.412 -2.716 -2.579 1.00 0.00 C ATOM 71 C GLU A 6 -2.304 -2.866 -3.608 1.00 0.00 C ATOM 72 O GLU A 6 -2.564 -3.116 -4.786 1.00 0.00 O ATOM 73 CB GLU A 6 -3.760 -4.094 -2.003 1.00 0.00 C ATOM 74 CG GLU A 6 -4.939 -4.091 -1.044 1.00 0.00 C ATOM 75 CD GLU A 6 -6.264 -4.366 -1.727 1.00 0.00 C ATOM 76 OE1 GLU A 6 -6.681 -3.555 -2.576 1.00 0.00 O ATOM 77 OE2 GLU A 6 -6.884 -5.405 -1.409 1.00 0.00 O ATOM 0 H GLU A 6 -5.410 -2.652 -3.198 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.069 -2.078 -1.764 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.978 -4.774 -2.826 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.886 -4.490 -1.485 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.773 -4.842 -0.272 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.989 -3.124 -0.543 1.00 0.00 H new ATOM 84 N CYS A 7 -1.073 -2.706 -3.150 1.00 0.00 N ATOM 85 CA CYS A 7 0.092 -2.822 -4.020 1.00 0.00 C ATOM 86 C CYS A 7 0.111 -4.187 -4.704 1.00 0.00 C ATOM 87 O CYS A 7 0.019 -5.222 -4.044 1.00 0.00 O ATOM 88 CB CYS A 7 1.385 -2.625 -3.223 1.00 0.00 C ATOM 89 SG CYS A 7 2.900 -2.677 -4.243 1.00 0.00 S ATOM 0 H CYS A 7 -0.852 -2.495 -2.177 1.00 0.00 H new ATOM 0 HA CYS A 7 0.026 -2.043 -4.780 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.339 -1.666 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.449 -3.397 -2.456 1.00 0.00 H new ATOM 94 N PRO A 8 0.215 -4.201 -6.044 1.00 0.00 N ATOM 95 CA PRO A 8 0.230 -5.440 -6.830 1.00 0.00 C ATOM 96 C PRO A 8 1.360 -6.378 -6.418 1.00 0.00 C ATOM 97 O PRO A 8 1.170 -7.586 -6.308 1.00 0.00 O ATOM 98 CB PRO A 8 0.440 -4.954 -8.268 1.00 0.00 C ATOM 99 CG PRO A 8 -0.022 -3.539 -8.264 1.00 0.00 C ATOM 100 CD PRO A 8 0.305 -3.006 -6.899 1.00 0.00 C ATOM 0 HA PRO A 8 -0.685 -6.016 -6.690 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.487 -5.027 -8.561 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.132 -5.554 -8.976 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.480 -2.961 -9.040 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.092 -3.476 -8.462 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.300 -2.562 -6.867 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.399 -2.234 -6.588 1.00 0.00 H new ATOM 108 N THR A 9 2.536 -5.814 -6.186 1.00 0.00 N ATOM 109 CA THR A 9 3.690 -6.604 -5.784 1.00 0.00 C ATOM 110 C THR A 9 3.751 -6.754 -4.267 1.00 0.00 C ATOM 111 O THR A 9 4.812 -6.583 -3.659 1.00 0.00 O ATOM 112 CB THR A 9 5.001 -5.971 -6.288 1.00 0.00 C ATOM 113 OG1 THR A 9 5.110 -4.617 -5.820 1.00 0.00 O ATOM 114 CG2 THR A 9 5.064 -5.992 -7.808 1.00 0.00 C ATOM 0 H THR A 9 2.716 -4.813 -6.269 1.00 0.00 H new ATOM 0 HA THR A 9 3.577 -7.590 -6.235 1.00 0.00 H new ATOM 0 HB THR A 9 5.832 -6.557 -5.896 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.652 -4.531 -4.958 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.999 -5.540 -8.140 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.014 -7.022 -8.160 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.224 -5.429 -8.215 1.00 0.00 H new ATOM 122 N TRP A 10 2.618 -7.063 -3.657 1.00 0.00 N ATOM 123 CA TRP A 10 2.555 -7.223 -2.217 1.00 0.00 C ATOM 124 C TRP A 10 1.793 -8.487 -1.847 1.00 0.00 C ATOM 125 O TRP A 10 0.664 -8.693 -2.289 1.00 0.00 O ATOM 126 CB TRP A 10 1.878 -6.011 -1.573 1.00 0.00 C ATOM 127 CG TRP A 10 2.016 -5.982 -0.084 1.00 0.00 C ATOM 128 CD1 TRP A 10 1.113 -6.433 0.833 1.00 0.00 C ATOM 129 CD2 TRP A 10 3.119 -5.455 0.659 1.00 0.00 C ATOM 130 NE1 TRP A 10 1.601 -6.242 2.105 1.00 0.00 N ATOM 131 CE2 TRP A 10 2.830 -5.638 2.024 1.00 0.00 C ATOM 132 CE3 TRP A 10 4.326 -4.853 0.300 1.00 0.00 C ATOM 133 CZ2 TRP A 10 3.709 -5.237 3.029 1.00 0.00 C ATOM 134 CZ3 TRP A 10 5.193 -4.455 1.297 1.00 0.00 C ATOM 135 CH2 TRP A 10 4.880 -4.649 2.646 1.00 0.00 C ATOM 0 H TRP A 10 1.731 -7.208 -4.139 1.00 0.00 H new ATOM 0 HA TRP A 10 3.576 -7.304 -1.844 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.307 -5.099 -1.989 1.00 0.00 H new ATOM 0 HB3 TRP A 10 0.820 -6.013 -1.834 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.156 -6.875 0.596 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.126 -6.507 2.968 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.577 -4.701 -0.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.472 -5.386 4.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.129 -3.986 1.031 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.581 -4.326 3.402 1.00 0.00 H new ATOM 146 N ASP A 11 2.417 -9.313 -1.023 1.00 0.00 N ATOM 147 CA ASP A 11 1.815 -10.558 -0.563 1.00 0.00 C ATOM 148 C ASP A 11 2.357 -10.888 0.821 1.00 0.00 C ATOM 149 O ASP A 11 3.130 -11.830 1.001 1.00 0.00 O ATOM 150 CB ASP A 11 2.106 -11.705 -1.537 1.00 0.00 C ATOM 151 CG ASP A 11 1.279 -12.945 -1.240 1.00 0.00 C ATOM 152 OD1 ASP A 11 0.390 -12.877 -0.361 1.00 0.00 O ATOM 153 OD2 ASP A 11 1.509 -13.982 -1.898 1.00 0.00 O ATOM 0 H ASP A 11 3.352 -9.142 -0.654 1.00 0.00 H new ATOM 0 HA ASP A 11 0.733 -10.433 -0.515 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.904 -11.373 -2.555 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.165 -11.958 -1.489 1.00 0.00 H new ATOM 158 N SER A 12 1.972 -10.076 1.797 1.00 0.00 N ATOM 159 CA SER A 12 2.428 -10.254 3.164 1.00 0.00 C ATOM 160 C SER A 12 1.645 -9.337 4.101 1.00 0.00 C ATOM 161 O SER A 12 0.882 -8.476 3.651 1.00 0.00 O ATOM 162 CB SER A 12 3.931 -9.961 3.266 1.00 0.00 C ATOM 163 OG SER A 12 4.465 -10.418 4.498 1.00 0.00 O ATOM 0 H SER A 12 1.342 -9.285 1.663 1.00 0.00 H new ATOM 0 HA SER A 12 2.255 -11.289 3.460 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.454 -10.443 2.440 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.102 -8.889 3.169 1.00 0.00 H new ATOM 0 HG SER A 12 5.424 -10.219 4.533 1.00 0.00 H new ATOM 169 N VAL A 13 1.840 -9.523 5.397 1.00 0.00 N ATOM 170 CA VAL A 13 1.160 -8.717 6.397 1.00 0.00 C ATOM 171 C VAL A 13 1.844 -7.362 6.542 1.00 0.00 C ATOM 172 O VAL A 13 3.016 -7.280 6.910 1.00 0.00 O ATOM 173 CB VAL A 13 1.137 -9.430 7.767 1.00 0.00 C ATOM 174 CG1 VAL A 13 0.418 -8.586 8.810 1.00 0.00 C ATOM 175 CG2 VAL A 13 0.486 -10.800 7.647 1.00 0.00 C ATOM 0 H VAL A 13 2.467 -10.229 5.782 1.00 0.00 H new ATOM 0 HA VAL A 13 0.133 -8.572 6.062 1.00 0.00 H new ATOM 0 HB VAL A 13 2.168 -9.565 8.094 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.416 -9.111 9.765 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.931 -7.631 8.922 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.609 -8.410 8.491 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.479 -11.286 8.622 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.538 -10.686 7.291 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.050 -11.410 6.941 1.00 0.00 H new ATOM 185 N CYS A 14 1.105 -6.302 6.255 1.00 0.00 N ATOM 186 CA CYS A 14 1.637 -4.953 6.360 1.00 0.00 C ATOM 187 C CYS A 14 1.672 -4.531 7.824 1.00 0.00 C ATOM 188 O CYS A 14 0.635 -4.248 8.423 1.00 0.00 O ATOM 189 CB CYS A 14 0.771 -3.989 5.542 1.00 0.00 C ATOM 190 SG CYS A 14 1.484 -2.330 5.291 1.00 0.00 S ATOM 0 H CYS A 14 0.134 -6.350 5.947 1.00 0.00 H new ATOM 0 HA CYS A 14 2.652 -4.929 5.964 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.579 -4.436 4.567 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.193 -3.881 6.038 1.00 0.00 H new ATOM 195 N ILE A 15 2.861 -4.507 8.404 1.00 0.00 N ATOM 196 CA ILE A 15 3.011 -4.135 9.802 1.00 0.00 C ATOM 197 C ILE A 15 3.440 -2.678 9.926 1.00 0.00 C ATOM 198 O ILE A 15 2.869 -1.915 10.705 1.00 0.00 O ATOM 199 CB ILE A 15 4.041 -5.038 10.516 1.00 0.00 C ATOM 200 CG1 ILE A 15 3.645 -6.511 10.366 1.00 0.00 C ATOM 201 CG2 ILE A 15 4.152 -4.663 11.989 1.00 0.00 C ATOM 202 CD1 ILE A 15 4.654 -7.479 10.948 1.00 0.00 C ATOM 0 H ILE A 15 3.734 -4.740 7.931 1.00 0.00 H new ATOM 0 HA ILE A 15 2.041 -4.268 10.281 1.00 0.00 H new ATOM 0 HB ILE A 15 5.016 -4.889 10.051 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.682 -6.670 10.851 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.509 -6.735 9.308 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.882 -5.310 12.475 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.472 -3.625 12.077 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.182 -4.786 12.470 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.303 -8.501 10.803 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.613 -7.350 10.446 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.773 -7.284 12.014 1.00 0.00 H new ATOM 214 N ASN A 16 4.437 -2.300 9.141 1.00 0.00 N ATOM 215 CA ASN A 16 4.944 -0.936 9.147 1.00 0.00 C ATOM 216 C ASN A 16 4.661 -0.269 7.806 1.00 0.00 C ATOM 217 O ASN A 16 4.616 -0.937 6.772 1.00 0.00 O ATOM 218 CB ASN A 16 6.445 -0.929 9.465 1.00 0.00 C ATOM 219 CG ASN A 16 7.041 0.468 9.492 1.00 0.00 C ATOM 220 OD1 ASN A 16 6.402 1.423 9.925 1.00 0.00 O ATOM 221 ND2 ASN A 16 8.284 0.590 9.052 1.00 0.00 N ATOM 0 H ASN A 16 4.913 -2.922 8.488 1.00 0.00 H new ATOM 0 HA ASN A 16 4.434 -0.367 9.924 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.608 -1.406 10.431 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.971 -1.528 8.721 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.743 1.501 9.066 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.783 -0.227 8.700 1.00 0.00 H new ATOM 228 N LYS A 17 4.444 1.040 7.831 1.00 0.00 N ATOM 229 CA LYS A 17 4.135 1.795 6.621 1.00 0.00 C ATOM 230 C LYS A 17 5.298 1.827 5.630 1.00 0.00 C ATOM 231 O LYS A 17 5.067 1.833 4.427 1.00 0.00 O ATOM 232 CB LYS A 17 3.722 3.229 6.962 1.00 0.00 C ATOM 233 CG LYS A 17 2.253 3.517 6.691 1.00 0.00 C ATOM 234 CD LYS A 17 1.970 5.014 6.634 1.00 0.00 C ATOM 235 CE LYS A 17 2.725 5.681 5.491 1.00 0.00 C ATOM 236 NZ LYS A 17 2.342 7.107 5.314 1.00 0.00 N ATOM 0 H LYS A 17 4.476 1.604 8.680 1.00 0.00 H new ATOM 0 HA LYS A 17 3.304 1.275 6.144 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.933 3.419 8.014 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.333 3.922 6.384 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.960 3.056 5.748 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.643 3.061 7.471 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.900 5.179 6.510 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.256 5.476 7.579 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.796 5.616 5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.531 5.138 4.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.141 7.633 4.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.523 7.170 4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.094 7.517 6.237 1.00 0.00 H new ATOM 250 N LYS A 18 6.534 1.882 6.131 1.00 0.00 N ATOM 251 CA LYS A 18 7.722 1.955 5.263 1.00 0.00 C ATOM 252 C LYS A 18 7.672 0.922 4.120 1.00 0.00 C ATOM 253 O LYS A 18 7.752 1.307 2.951 1.00 0.00 O ATOM 254 CB LYS A 18 9.010 1.800 6.092 1.00 0.00 C ATOM 255 CG LYS A 18 10.250 2.428 5.458 1.00 0.00 C ATOM 256 CD LYS A 18 10.753 1.639 4.257 1.00 0.00 C ATOM 257 CE LYS A 18 11.955 2.311 3.612 1.00 0.00 C ATOM 258 NZ LYS A 18 12.437 1.563 2.418 1.00 0.00 N ATOM 0 H LYS A 18 6.743 1.878 7.129 1.00 0.00 H new ATOM 0 HA LYS A 18 7.725 2.941 4.799 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.852 2.248 7.073 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.198 0.738 6.253 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.019 3.447 5.148 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.042 2.493 6.204 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.023 0.631 4.570 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.953 1.541 3.524 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.689 3.327 3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.762 2.389 4.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.257 2.054 2.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.715 0.601 2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.676 1.510 1.711 1.00 0.00 H new ATOM 272 N PRO A 19 7.540 -0.393 4.415 1.00 0.00 N ATOM 273 CA PRO A 19 7.474 -1.428 3.369 1.00 0.00 C ATOM 274 C PRO A 19 6.344 -1.160 2.376 1.00 0.00 C ATOM 275 O PRO A 19 6.514 -1.302 1.160 1.00 0.00 O ATOM 276 CB PRO A 19 7.183 -2.710 4.156 1.00 0.00 C ATOM 277 CG PRO A 19 7.714 -2.442 5.517 1.00 0.00 C ATOM 278 CD PRO A 19 7.449 -0.986 5.764 1.00 0.00 C ATOM 0 HA PRO A 19 8.388 -1.471 2.776 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.115 -2.925 4.182 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.671 -3.573 3.703 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.219 -3.064 6.262 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.780 -2.663 5.574 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.467 -0.825 6.209 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.182 -0.553 6.445 1.00 0.00 H new ATOM 286 N CYS A 20 5.198 -0.767 2.914 1.00 0.00 N ATOM 287 CA CYS A 20 4.024 -0.472 2.107 1.00 0.00 C ATOM 288 C CYS A 20 4.291 0.711 1.177 1.00 0.00 C ATOM 289 O CYS A 20 4.047 0.628 -0.025 1.00 0.00 O ATOM 290 CB CYS A 20 2.828 -0.178 3.020 1.00 0.00 C ATOM 291 SG CYS A 20 1.228 -0.050 2.159 1.00 0.00 S ATOM 0 H CYS A 20 5.057 -0.644 3.917 1.00 0.00 H new ATOM 0 HA CYS A 20 3.794 -1.341 1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.759 -0.965 3.771 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.015 0.755 3.552 1.00 0.00 H new ATOM 296 N VAL A 21 4.814 1.800 1.739 1.00 0.00 N ATOM 297 CA VAL A 21 5.129 2.999 0.965 1.00 0.00 C ATOM 298 C VAL A 21 6.067 2.671 -0.191 1.00 0.00 C ATOM 299 O VAL A 21 5.874 3.144 -1.311 1.00 0.00 O ATOM 300 CB VAL A 21 5.772 4.092 1.849 1.00 0.00 C ATOM 301 CG1 VAL A 21 6.164 5.306 1.022 1.00 0.00 C ATOM 302 CG2 VAL A 21 4.826 4.500 2.964 1.00 0.00 C ATOM 0 H VAL A 21 5.029 1.876 2.733 1.00 0.00 H new ATOM 0 HA VAL A 21 4.187 3.378 0.569 1.00 0.00 H new ATOM 0 HB VAL A 21 6.677 3.675 2.291 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.614 6.058 1.670 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.883 5.009 0.258 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.277 5.722 0.544 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.296 5.270 3.576 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.904 4.890 2.534 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.599 3.633 3.584 1.00 0.00 H new ATOM 312 N ALA A 22 7.072 1.846 0.083 1.00 0.00 N ATOM 313 CA ALA A 22 8.028 1.444 -0.941 1.00 0.00 C ATOM 314 C ALA A 22 7.317 0.704 -2.070 1.00 0.00 C ATOM 315 O ALA A 22 7.570 0.950 -3.252 1.00 0.00 O ATOM 316 CB ALA A 22 9.121 0.576 -0.336 1.00 0.00 C ATOM 0 H ALA A 22 7.245 1.444 1.004 1.00 0.00 H new ATOM 0 HA ALA A 22 8.491 2.340 -1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.827 0.284 -1.114 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.645 1.137 0.437 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.675 -0.317 0.103 1.00 0.00 H new ATOM 322 N CYS A 23 6.411 -0.190 -1.694 1.00 0.00 N ATOM 323 CA CYS A 23 5.645 -0.956 -2.665 1.00 0.00 C ATOM 324 C CYS A 23 4.735 -0.023 -3.459 1.00 0.00 C ATOM 325 O CYS A 23 4.668 -0.084 -4.688 1.00 0.00 O ATOM 326 CB CYS A 23 4.807 -2.020 -1.951 1.00 0.00 C ATOM 327 SG CYS A 23 4.319 -3.431 -3.002 1.00 0.00 S ATOM 0 H CYS A 23 6.189 -0.402 -0.721 1.00 0.00 H new ATOM 0 HA CYS A 23 6.334 -1.450 -3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.371 -2.397 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.907 -1.550 -1.555 1.00 0.00 H new ATOM 332 N CYS A 24 4.040 0.835 -2.738 1.00 0.00 N ATOM 333 CA CYS A 24 3.121 1.786 -3.335 1.00 0.00 C ATOM 334 C CYS A 24 3.817 2.723 -4.310 1.00 0.00 C ATOM 335 O CYS A 24 3.338 2.932 -5.421 1.00 0.00 O ATOM 336 CB CYS A 24 2.430 2.580 -2.233 1.00 0.00 C ATOM 337 SG CYS A 24 1.360 1.550 -1.188 1.00 0.00 S ATOM 0 H CYS A 24 4.096 0.893 -1.721 1.00 0.00 H new ATOM 0 HA CYS A 24 2.381 1.227 -3.908 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.184 3.061 -1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.835 3.375 -2.683 1.00 0.00 H new ATOM 342 N LYS A 25 4.941 3.290 -3.902 1.00 0.00 N ATOM 343 CA LYS A 25 5.670 4.209 -4.761 1.00 0.00 C ATOM 344 C LYS A 25 6.218 3.508 -5.998 1.00 0.00 C ATOM 345 O LYS A 25 6.260 4.105 -7.073 1.00 0.00 O ATOM 346 CB LYS A 25 6.764 4.935 -3.982 1.00 0.00 C ATOM 347 CG LYS A 25 6.183 5.911 -2.973 1.00 0.00 C ATOM 348 CD LYS A 25 7.233 6.826 -2.374 1.00 0.00 C ATOM 349 CE LYS A 25 6.584 7.869 -1.478 1.00 0.00 C ATOM 350 NZ LYS A 25 7.580 8.797 -0.881 1.00 0.00 N ATOM 0 H LYS A 25 5.366 3.132 -2.988 1.00 0.00 H new ATOM 0 HA LYS A 25 4.967 4.963 -5.115 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.388 4.206 -3.465 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.410 5.472 -4.677 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.415 6.514 -3.457 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.694 5.354 -2.174 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.949 6.239 -1.799 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.791 7.319 -3.170 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.858 8.441 -2.056 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.033 7.369 -0.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.091 9.490 -0.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.258 8.256 -0.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.088 9.295 -1.639 1.00 0.00 H new ATOM 364 N LYS A 26 6.602 2.238 -5.869 1.00 0.00 N ATOM 365 CA LYS A 26 7.100 1.498 -7.026 1.00 0.00 C ATOM 366 C LYS A 26 5.951 1.314 -8.022 1.00 0.00 C ATOM 367 O LYS A 26 6.153 1.309 -9.235 1.00 0.00 O ATOM 368 CB LYS A 26 7.684 0.127 -6.634 1.00 0.00 C ATOM 369 CG LYS A 26 6.671 -1.009 -6.668 1.00 0.00 C ATOM 370 CD LYS A 26 7.300 -2.365 -6.404 1.00 0.00 C ATOM 371 CE LYS A 26 7.623 -2.560 -4.935 1.00 0.00 C ATOM 372 NZ LYS A 26 7.630 -4.001 -4.566 1.00 0.00 N ATOM 0 H LYS A 26 6.579 1.711 -4.996 1.00 0.00 H new ATOM 0 HA LYS A 26 7.910 2.071 -7.477 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.506 -0.113 -7.308 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.104 0.196 -5.631 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.897 -0.822 -5.924 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.181 -1.024 -7.642 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.621 -3.151 -6.734 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.212 -2.463 -6.993 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.596 -2.122 -4.714 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.890 -2.031 -4.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.651 -4.094 -3.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.773 -4.459 -4.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.471 -4.459 -4.972 1.00 0.00 H new ATOM 386 N ALA A 27 4.737 1.172 -7.482 1.00 0.00 N ATOM 387 CA ALA A 27 3.541 0.995 -8.297 1.00 0.00 C ATOM 388 C ALA A 27 2.946 2.345 -8.702 1.00 0.00 C ATOM 389 O ALA A 27 1.810 2.420 -9.183 1.00 0.00 O ATOM 390 CB ALA A 27 2.516 0.159 -7.544 1.00 0.00 C ATOM 0 H ALA A 27 4.561 1.177 -6.477 1.00 0.00 H new ATOM 0 HA ALA A 27 3.821 0.469 -9.210 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.626 0.032 -8.161 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.941 -0.818 -7.315 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.246 0.664 -6.616 1.00 0.00 H new ATOM 396 N LYS A 28 3.734 3.401 -8.515 1.00 0.00 N ATOM 397 CA LYS A 28 3.339 4.763 -8.862 1.00 0.00 C ATOM 398 C LYS A 28 2.189 5.274 -7.981 1.00 0.00 C ATOM 399 O LYS A 28 1.136 5.681 -8.479 1.00 0.00 O ATOM 400 CB LYS A 28 2.975 4.850 -10.352 1.00 0.00 C ATOM 401 CG LYS A 28 2.902 6.270 -10.895 1.00 0.00 C ATOM 402 CD LYS A 28 2.706 6.278 -12.404 1.00 0.00 C ATOM 403 CE LYS A 28 3.877 5.622 -13.123 1.00 0.00 C ATOM 404 NZ LYS A 28 3.697 5.623 -14.601 1.00 0.00 N ATOM 0 H LYS A 28 4.670 3.335 -8.116 1.00 0.00 H new ATOM 0 HA LYS A 28 4.193 5.413 -8.672 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.712 4.290 -10.928 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.012 4.363 -10.508 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.080 6.802 -10.417 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.817 6.805 -10.643 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.784 5.754 -12.655 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.593 7.305 -12.752 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.798 6.147 -12.870 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.989 4.596 -12.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.516 5.167 -15.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.832 5.100 -14.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.616 6.603 -14.940 1.00 0.00 H new ATOM 418 N PHE A 29 2.410 5.273 -6.672 1.00 0.00 N ATOM 419 CA PHE A 29 1.426 5.767 -5.710 1.00 0.00 C ATOM 420 C PHE A 29 2.102 6.770 -4.782 1.00 0.00 C ATOM 421 O PHE A 29 3.290 6.639 -4.485 1.00 0.00 O ATOM 422 CB PHE A 29 0.790 4.638 -4.888 1.00 0.00 C ATOM 423 CG PHE A 29 -0.199 3.792 -5.647 1.00 0.00 C ATOM 424 CD1 PHE A 29 0.226 2.765 -6.471 1.00 0.00 C ATOM 425 CD2 PHE A 29 -1.559 4.025 -5.523 1.00 0.00 C ATOM 426 CE1 PHE A 29 -0.687 1.985 -7.157 1.00 0.00 C ATOM 427 CE2 PHE A 29 -2.476 3.250 -6.207 1.00 0.00 C ATOM 428 CZ PHE A 29 -2.039 2.229 -7.025 1.00 0.00 C ATOM 0 H PHE A 29 3.272 4.932 -6.246 1.00 0.00 H new ATOM 0 HA PHE A 29 0.620 6.244 -6.268 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.582 3.994 -4.506 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.288 5.073 -4.024 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.283 2.570 -6.580 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.907 4.823 -4.883 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.342 1.185 -7.796 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.533 3.443 -6.101 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.753 1.622 -7.561 1.00 0.00 H new ATOM 438 N SER A 30 1.357 7.778 -4.358 1.00 0.00 N ATOM 439 CA SER A 30 1.888 8.827 -3.496 1.00 0.00 C ATOM 440 C SER A 30 2.257 8.304 -2.109 1.00 0.00 C ATOM 441 O SER A 30 3.325 8.627 -1.579 1.00 0.00 O ATOM 442 CB SER A 30 0.854 9.944 -3.377 1.00 0.00 C ATOM 443 OG SER A 30 -0.144 9.795 -4.373 1.00 0.00 O ATOM 0 H SER A 30 0.373 7.894 -4.599 1.00 0.00 H new ATOM 0 HA SER A 30 2.805 9.206 -3.948 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.397 9.923 -2.388 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.341 10.913 -3.482 1.00 0.00 H new ATOM 0 HG SER A 30 -0.361 10.672 -4.752 1.00 0.00 H new ATOM 449 N ASP A 31 1.373 7.508 -1.521 1.00 0.00 N ATOM 450 CA ASP A 31 1.608 6.961 -0.186 1.00 0.00 C ATOM 451 C ASP A 31 0.840 5.658 0.009 1.00 0.00 C ATOM 452 O ASP A 31 -0.162 5.403 -0.667 1.00 0.00 O ATOM 453 CB ASP A 31 1.188 7.976 0.886 1.00 0.00 C ATOM 454 CG ASP A 31 1.683 7.612 2.278 1.00 0.00 C ATOM 455 OD1 ASP A 31 2.574 6.745 2.400 1.00 0.00 O ATOM 456 OD2 ASP A 31 1.197 8.206 3.262 1.00 0.00 O ATOM 0 H ASP A 31 0.489 7.226 -1.944 1.00 0.00 H new ATOM 0 HA ASP A 31 2.674 6.755 -0.087 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.571 8.960 0.616 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.101 8.051 0.901 1.00 0.00 H new ATOM 461 N GLY A 32 1.313 4.846 0.941 1.00 0.00 N ATOM 462 CA GLY A 32 0.679 3.580 1.237 1.00 0.00 C ATOM 463 C GLY A 32 0.291 3.473 2.694 1.00 0.00 C ATOM 464 O GLY A 32 0.788 4.224 3.532 1.00 0.00 O ATOM 0 H GLY A 32 2.138 5.046 1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.209 3.464 0.615 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.357 2.766 0.981 1.00 0.00 H new ATOM 468 N HIS A 33 -0.606 2.553 3.002 1.00 0.00 N ATOM 469 CA HIS A 33 -1.065 2.366 4.370 1.00 0.00 C ATOM 470 C HIS A 33 -1.602 0.959 4.582 1.00 0.00 C ATOM 471 O HIS A 33 -2.385 0.450 3.778 1.00 0.00 O ATOM 472 CB HIS A 33 -2.152 3.393 4.725 1.00 0.00 C ATOM 473 CG HIS A 33 -3.306 3.426 3.761 1.00 0.00 C ATOM 474 ND1 HIS A 33 -3.218 3.960 2.491 1.00 0.00 N ATOM 475 CD2 HIS A 33 -4.574 2.963 3.882 1.00 0.00 C ATOM 476 CE1 HIS A 33 -4.376 3.825 1.877 1.00 0.00 C ATOM 477 NE2 HIS A 33 -5.217 3.224 2.697 1.00 0.00 N ATOM 0 H HIS A 33 -1.032 1.922 2.323 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.207 2.514 5.026 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -2.532 3.173 5.722 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.700 4.384 4.768 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.999 2.479 4.749 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.599 4.151 0.872 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -6.187 2.991 2.485 1.00 0.00 H new ATOM 485 N CYS A 34 -1.186 0.345 5.675 1.00 0.00 N ATOM 486 CA CYS A 34 -1.628 -0.997 6.017 1.00 0.00 C ATOM 487 C CYS A 34 -3.100 -0.970 6.420 1.00 0.00 C ATOM 488 O CYS A 34 -3.523 -0.088 7.165 1.00 0.00 O ATOM 489 CB CYS A 34 -0.789 -1.550 7.171 1.00 0.00 C ATOM 490 SG CYS A 34 1.011 -1.314 6.984 1.00 0.00 S ATOM 0 H CYS A 34 -0.538 0.757 6.346 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.503 -1.641 5.147 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.110 -1.073 8.097 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.994 -2.616 7.273 1.00 0.00 H new ATOM 495 N SER A 35 -3.877 -1.925 5.926 1.00 0.00 N ATOM 496 CA SER A 35 -5.296 -1.986 6.251 1.00 0.00 C ATOM 497 C SER A 35 -5.524 -2.649 7.610 1.00 0.00 C ATOM 498 O SER A 35 -4.647 -2.635 8.477 1.00 0.00 O ATOM 499 CB SER A 35 -6.058 -2.725 5.150 1.00 0.00 C ATOM 500 OG SER A 35 -5.404 -3.928 4.795 1.00 0.00 O ATOM 0 H SER A 35 -3.551 -2.664 5.303 1.00 0.00 H new ATOM 0 HA SER A 35 -5.677 -0.967 6.314 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.070 -2.945 5.489 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.148 -2.084 4.273 1.00 0.00 H new ATOM 0 HG SER A 35 -4.622 -3.724 4.241 1.00 0.00 H new ATOM 506 N LYS A 36 -6.707 -3.218 7.794 1.00 0.00 N ATOM 507 CA LYS A 36 -7.053 -3.869 9.052 1.00 0.00 C ATOM 508 C LYS A 36 -7.463 -5.328 8.851 1.00 0.00 C ATOM 509 O LYS A 36 -7.126 -6.179 9.664 1.00 0.00 O ATOM 510 CB LYS A 36 -8.186 -3.102 9.743 1.00 0.00 C ATOM 511 CG LYS A 36 -8.671 -3.756 11.027 1.00 0.00 C ATOM 512 CD LYS A 36 -9.793 -2.961 11.674 1.00 0.00 C ATOM 513 CE LYS A 36 -10.273 -3.622 12.956 1.00 0.00 C ATOM 514 NZ LYS A 36 -11.380 -2.857 13.596 1.00 0.00 N ATOM 0 H LYS A 36 -7.444 -3.243 7.089 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.162 -3.860 9.680 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.845 -2.091 9.967 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.025 -3.010 9.053 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.018 -4.767 10.812 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.839 -3.847 11.726 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.447 -1.951 11.891 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.625 -2.869 10.976 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.611 -4.635 12.737 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.440 -3.708 13.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.678 -3.341 14.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.051 -1.898 13.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -12.185 -2.797 12.940 1.00 0.00 H new ATOM 528 N ILE A 37 -8.216 -5.597 7.785 1.00 0.00 N ATOM 529 CA ILE A 37 -8.703 -6.950 7.498 1.00 0.00 C ATOM 530 C ILE A 37 -7.550 -7.940 7.297 1.00 0.00 C ATOM 531 O ILE A 37 -7.090 -8.571 8.242 1.00 0.00 O ATOM 532 CB ILE A 37 -9.604 -6.962 6.243 1.00 0.00 C ATOM 533 CG1 ILE A 37 -10.654 -5.850 6.325 1.00 0.00 C ATOM 534 CG2 ILE A 37 -10.283 -8.319 6.087 1.00 0.00 C ATOM 535 CD1 ILE A 37 -11.482 -5.705 5.066 1.00 0.00 C ATOM 0 H ILE A 37 -8.504 -4.895 7.103 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.284 -7.262 8.366 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.977 -6.784 5.369 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.318 -6.050 7.166 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.154 -4.904 6.532 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.914 -8.310 5.198 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.525 -9.096 5.986 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.896 -8.522 6.965 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -12.204 -4.899 5.196 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.828 -5.474 4.225 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -12.011 -6.638 4.869 1.00 0.00 H new ATOM 547 N LEU A 38 -7.090 -8.075 6.058 1.00 0.00 N ATOM 548 CA LEU A 38 -5.995 -8.990 5.748 1.00 0.00 C ATOM 549 C LEU A 38 -4.659 -8.287 5.931 1.00 0.00 C ATOM 550 O LEU A 38 -3.599 -8.824 5.615 1.00 0.00 O ATOM 551 CB LEU A 38 -6.118 -9.500 4.313 1.00 0.00 C ATOM 552 CG LEU A 38 -5.189 -10.663 3.970 1.00 0.00 C ATOM 553 CD1 LEU A 38 -5.525 -11.885 4.813 1.00 0.00 C ATOM 554 CD2 LEU A 38 -5.265 -10.997 2.489 1.00 0.00 C ATOM 0 H LEU A 38 -7.456 -7.565 5.254 1.00 0.00 H new ATOM 0 HA LEU A 38 -6.049 -9.839 6.430 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.148 -9.811 4.139 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.914 -8.676 3.630 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.167 -10.359 4.198 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.852 -12.702 4.553 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.410 -11.641 5.869 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.554 -12.188 4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.595 -11.828 2.269 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.287 -11.276 2.231 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -4.968 -10.127 1.904 1.00 0.00 H new ATOM 566 N ARG A 39 -4.744 -7.069 6.436 1.00 0.00 N ATOM 567 CA ARG A 39 -3.583 -6.226 6.679 1.00 0.00 C ATOM 568 C ARG A 39 -2.815 -5.983 5.379 1.00 0.00 C ATOM 569 O ARG A 39 -1.593 -5.855 5.376 1.00 0.00 O ATOM 570 CB ARG A 39 -2.670 -6.847 7.742 1.00 0.00 C ATOM 571 CG ARG A 39 -1.989 -5.812 8.619 1.00 0.00 C ATOM 572 CD ARG A 39 -2.986 -5.137 9.551 1.00 0.00 C ATOM 573 NE ARG A 39 -2.550 -3.800 9.969 1.00 0.00 N ATOM 574 CZ ARG A 39 -1.481 -3.549 10.733 1.00 0.00 C ATOM 575 NH1 ARG A 39 -0.756 -4.548 11.230 1.00 0.00 N ATOM 576 NH2 ARG A 39 -1.151 -2.293 11.015 1.00 0.00 N ATOM 0 H ARG A 39 -5.629 -6.631 6.692 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.932 -5.265 7.056 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.257 -7.517 8.370 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.910 -7.455 7.250 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.204 -6.289 9.206 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.507 -5.061 7.993 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.951 -5.061 9.051 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.133 -5.760 10.433 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.103 -3.003 9.654 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.014 -5.514 11.029 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.058 -4.348 11.812 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.712 -1.524 10.649 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.337 -2.098 11.597 1.00 0.00 H new ATOM 590 N ARG A 40 -3.558 -5.908 4.278 1.00 0.00 N ATOM 591 CA ARG A 40 -2.976 -5.661 2.962 1.00 0.00 C ATOM 592 C ARG A 40 -2.418 -4.244 2.876 1.00 0.00 C ATOM 593 O ARG A 40 -2.912 -3.334 3.548 1.00 0.00 O ATOM 594 CB ARG A 40 -4.024 -5.833 1.862 1.00 0.00 C ATOM 595 CG ARG A 40 -4.538 -7.248 1.676 1.00 0.00 C ATOM 596 CD ARG A 40 -5.550 -7.295 0.543 1.00 0.00 C ATOM 597 NE ARG A 40 -6.047 -8.643 0.277 1.00 0.00 N ATOM 598 CZ ARG A 40 -6.924 -8.930 -0.687 1.00 0.00 C ATOM 599 NH1 ARG A 40 -7.410 -7.963 -1.462 1.00 0.00 N ATOM 600 NH2 ARG A 40 -7.315 -10.187 -0.878 1.00 0.00 N ATOM 0 H ARG A 40 -4.572 -6.016 4.272 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.173 -6.385 2.822 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.870 -5.182 2.083 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.597 -5.492 0.919 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.707 -7.919 1.459 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.998 -7.600 2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.391 -6.645 0.787 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.092 -6.897 -0.363 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.705 -9.407 0.860 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.112 -6.998 -1.320 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.080 -8.187 -2.198 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.944 -10.932 -0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.985 -10.406 -1.615 1.00 0.00 H new ATOM 614 N CYS A 41 -1.412 -4.062 2.034 1.00 0.00 N ATOM 615 CA CYS A 41 -0.803 -2.754 1.830 1.00 0.00 C ATOM 616 C CYS A 41 -1.634 -1.944 0.838 1.00 0.00 C ATOM 617 O CYS A 41 -1.474 -2.082 -0.374 1.00 0.00 O ATOM 618 CB CYS A 41 0.633 -2.915 1.318 1.00 0.00 C ATOM 619 SG CYS A 41 1.386 -1.396 0.651 1.00 0.00 S ATOM 0 H CYS A 41 -0.997 -4.809 1.477 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.774 -2.222 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.255 -3.283 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.642 -3.679 0.541 1.00 0.00 H new ATOM 624 N LEU A 42 -2.524 -1.109 1.359 1.00 0.00 N ATOM 625 CA LEU A 42 -3.376 -0.280 0.518 1.00 0.00 C ATOM 626 C LEU A 42 -2.625 0.956 0.056 1.00 0.00 C ATOM 627 O LEU A 42 -2.106 1.717 0.872 1.00 0.00 O ATOM 628 CB LEU A 42 -4.645 0.139 1.272 1.00 0.00 C ATOM 629 CG LEU A 42 -5.842 -0.807 1.138 1.00 0.00 C ATOM 630 CD1 LEU A 42 -5.538 -2.160 1.758 1.00 0.00 C ATOM 631 CD2 LEU A 42 -7.075 -0.193 1.782 1.00 0.00 C ATOM 0 H LEU A 42 -2.674 -0.988 2.361 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.664 -0.870 -0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.401 0.238 2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.945 1.126 0.920 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.039 -0.958 0.077 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.404 -2.813 1.649 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.681 -2.607 1.254 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.310 -2.032 2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.918 -0.876 1.679 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.881 -0.012 2.839 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.311 0.751 1.290 1.00 0.00 H new ATOM 643 N CYS A 43 -2.569 1.154 -1.244 1.00 0.00 N ATOM 644 CA CYS A 43 -1.880 2.297 -1.806 1.00 0.00 C ATOM 645 C CYS A 43 -2.870 3.364 -2.241 1.00 0.00 C ATOM 646 O CYS A 43 -3.958 3.054 -2.727 1.00 0.00 O ATOM 647 CB CYS A 43 -1.018 1.859 -2.981 1.00 0.00 C ATOM 648 SG CYS A 43 0.203 0.589 -2.543 1.00 0.00 S ATOM 0 H CYS A 43 -2.994 0.535 -1.934 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.237 2.726 -1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.662 1.476 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.499 2.728 -3.385 1.00 0.00 H new ATOM 653 N THR A 44 -2.490 4.616 -2.056 1.00 0.00 N ATOM 654 CA THR A 44 -3.338 5.735 -2.419 1.00 0.00 C ATOM 655 C THR A 44 -2.570 6.756 -3.246 1.00 0.00 C ATOM 656 O THR A 44 -1.395 7.022 -2.985 1.00 0.00 O ATOM 657 CB THR A 44 -3.908 6.426 -1.169 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.046 6.190 -0.043 1.00 0.00 O ATOM 659 CG2 THR A 44 -5.310 5.929 -0.859 1.00 0.00 C ATOM 0 H THR A 44 -1.592 4.883 -1.653 1.00 0.00 H new ATOM 0 HA THR A 44 -4.160 5.336 -3.013 1.00 0.00 H new ATOM 0 HB THR A 44 -3.962 7.496 -1.368 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.414 6.634 0.749 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.687 6.435 0.030 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.966 6.141 -1.703 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.284 4.854 -0.681 1.00 0.00 H new ATOM 667 N LYS A 45 -3.244 7.327 -4.231 1.00 0.00 N ATOM 668 CA LYS A 45 -2.646 8.335 -5.094 1.00 0.00 C ATOM 669 C LYS A 45 -3.733 9.132 -5.791 1.00 0.00 C ATOM 670 O LYS A 45 -4.882 8.696 -5.860 1.00 0.00 O ATOM 671 CB LYS A 45 -1.710 7.717 -6.141 1.00 0.00 C ATOM 672 CG LYS A 45 -2.409 6.899 -7.214 1.00 0.00 C ATOM 673 CD LYS A 45 -1.758 7.119 -8.571 1.00 0.00 C ATOM 674 CE LYS A 45 -2.055 5.983 -9.534 1.00 0.00 C ATOM 675 NZ LYS A 45 -1.310 4.747 -9.172 1.00 0.00 N ATOM 0 H LYS A 45 -4.215 7.107 -4.455 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.050 8.992 -4.461 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.147 8.517 -6.622 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.987 7.080 -5.631 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.370 5.841 -6.954 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.462 7.177 -7.261 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.114 8.057 -8.996 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.680 7.215 -8.445 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -3.125 5.776 -9.534 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.789 6.285 -10.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.257 4.119 -9.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.348 4.998 -8.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.803 4.259 -8.397 1.00 0.00 H new ATOM 689 N GLU A 46 -3.366 10.285 -6.308 1.00 0.00 N ATOM 690 CA GLU A 46 -4.300 11.140 -7.007 1.00 0.00 C ATOM 691 C GLU A 46 -4.548 10.607 -8.416 1.00 0.00 C ATOM 692 O GLU A 46 -3.653 10.038 -9.045 1.00 0.00 O ATOM 693 CB GLU A 46 -3.785 12.589 -7.055 1.00 0.00 C ATOM 694 CG GLU A 46 -2.397 12.760 -7.674 1.00 0.00 C ATOM 695 CD GLU A 46 -1.257 12.567 -6.682 1.00 0.00 C ATOM 696 OE1 GLU A 46 -1.065 11.431 -6.195 1.00 0.00 O ATOM 697 OE2 GLU A 46 -0.557 13.554 -6.385 1.00 0.00 O ATOM 0 H GLU A 46 -2.417 10.654 -6.256 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.245 11.138 -6.463 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.495 13.193 -7.620 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.765 12.986 -6.040 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.282 12.046 -8.490 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.323 13.756 -8.110 1.00 0.00 H new ATOM 704 N CYS A 47 -5.768 10.780 -8.897 1.00 0.00 N ATOM 705 CA CYS A 47 -6.143 10.316 -10.223 1.00 0.00 C ATOM 706 C CYS A 47 -7.357 11.092 -10.703 1.00 0.00 C ATOM 707 O CYS A 47 -7.820 10.855 -11.831 1.00 0.00 O ATOM 708 CB CYS A 47 -6.438 8.812 -10.213 1.00 0.00 C ATOM 709 SG CYS A 47 -7.715 8.302 -9.017 1.00 0.00 S ATOM 710 OXT CYS A 47 -7.837 11.950 -9.928 1.00 0.00 O ATOM 0 H CYS A 47 -6.520 11.241 -8.385 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.311 10.487 -10.906 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.752 8.509 -11.212 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.516 8.275 -9.992 1.00 0.00 H new TER 715 CYS A 47