USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -143:sc= 0.0375 (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 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.144 K(o=-0.14,f=-2.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.183 F(o=-0.73,f=-0.18) USER MOD Single : A 25 HIS : no HD1:sc= -0.285 X(o=-0.29,f=-0.013) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0221 USER MOD Single : A 27 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 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 -19.913 22.850 19.334 1.00 0.00 N ATOM 2 CA GLY A 1 -18.643 22.219 19.028 1.00 0.00 C ATOM 3 C GLY A 1 -18.149 22.554 17.635 1.00 0.00 C ATOM 4 O GLY A 1 -18.484 23.604 17.087 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.924 23.143 20.332 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.041 23.685 18.727 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.686 22.176 19.163 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.899 22.534 19.759 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.746 21.138 19.123 1.00 0.00 H new ATOM 8 N SER A 2 -17.350 21.661 17.061 1.00 0.00 N ATOM 9 CA SER A 2 -16.805 21.871 15.725 1.00 0.00 C ATOM 10 C SER A 2 -16.684 20.548 14.973 1.00 0.00 C ATOM 11 O SER A 2 -16.674 19.476 15.579 1.00 0.00 O ATOM 12 CB SER A 2 -15.435 22.548 15.810 1.00 0.00 C ATOM 13 OG SER A 2 -14.495 21.715 16.465 1.00 0.00 O ATOM 0 H SER A 2 -17.066 20.785 17.500 1.00 0.00 H new ATOM 0 HA SER A 2 -17.490 22.519 15.178 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.080 22.784 14.807 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.525 23.492 16.347 1.00 0.00 H new ATOM 0 HG SER A 2 -13.628 22.169 16.505 1.00 0.00 H new ATOM 19 N SER A 3 -16.594 20.633 13.650 1.00 0.00 N ATOM 20 CA SER A 3 -16.478 19.443 12.814 1.00 0.00 C ATOM 21 C SER A 3 -15.441 18.479 13.382 1.00 0.00 C ATOM 22 O SER A 3 -14.463 18.895 14.001 1.00 0.00 O ATOM 23 CB SER A 3 -16.099 19.834 11.384 1.00 0.00 C ATOM 24 OG SER A 3 -17.237 20.251 10.651 1.00 0.00 O ATOM 0 H SER A 3 -16.599 21.513 13.134 1.00 0.00 H new ATOM 0 HA SER A 3 -17.446 18.942 12.802 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.363 20.637 11.406 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.631 18.986 10.884 1.00 0.00 H new ATOM 0 HG SER A 3 -16.968 20.497 9.741 1.00 0.00 H new ATOM 30 N GLY A 4 -15.664 17.186 13.167 1.00 0.00 N ATOM 31 CA GLY A 4 -14.742 16.181 13.663 1.00 0.00 C ATOM 32 C GLY A 4 -14.736 14.928 12.811 1.00 0.00 C ATOM 33 O GLY A 4 -15.300 13.904 13.196 1.00 0.00 O ATOM 0 H GLY A 4 -16.467 16.817 12.658 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.736 16.600 13.695 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.011 15.919 14.686 1.00 0.00 H new ATOM 37 N SER A 5 -14.098 15.008 11.647 1.00 0.00 N ATOM 38 CA SER A 5 -14.026 13.873 10.735 1.00 0.00 C ATOM 39 C SER A 5 -12.576 13.532 10.406 1.00 0.00 C ATOM 40 O SER A 5 -11.697 14.391 10.462 1.00 0.00 O ATOM 41 CB SER A 5 -14.796 14.176 9.448 1.00 0.00 C ATOM 42 OG SER A 5 -16.194 14.173 9.677 1.00 0.00 O ATOM 0 H SER A 5 -13.624 15.847 11.314 1.00 0.00 H new ATOM 0 HA SER A 5 -14.480 13.013 11.227 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.490 15.147 9.058 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.547 13.435 8.689 1.00 0.00 H new ATOM 0 HG SER A 5 -16.663 14.371 8.840 1.00 0.00 H new ATOM 48 N SER A 6 -12.335 12.271 10.061 1.00 0.00 N ATOM 49 CA SER A 6 -10.992 11.814 9.726 1.00 0.00 C ATOM 50 C SER A 6 -10.917 11.369 8.268 1.00 0.00 C ATOM 51 O SER A 6 -10.947 10.177 7.969 1.00 0.00 O ATOM 52 CB SER A 6 -10.578 10.662 10.644 1.00 0.00 C ATOM 53 OG SER A 6 -9.260 10.228 10.357 1.00 0.00 O ATOM 0 H SER A 6 -13.052 11.548 10.006 1.00 0.00 H new ATOM 0 HA SER A 6 -10.305 12.648 9.869 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.640 10.982 11.684 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.272 9.830 10.524 1.00 0.00 H new ATOM 0 HG SER A 6 -9.020 9.493 10.958 1.00 0.00 H new ATOM 59 N GLY A 7 -10.819 12.340 7.365 1.00 0.00 N ATOM 60 CA GLY A 7 -10.741 12.030 5.949 1.00 0.00 C ATOM 61 C GLY A 7 -9.341 12.200 5.394 1.00 0.00 C ATOM 62 O GLY A 7 -8.537 11.269 5.423 1.00 0.00 O ATOM 0 H GLY A 7 -10.792 13.335 7.588 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.071 11.004 5.786 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.427 12.676 5.401 1.00 0.00 H new ATOM 66 N SER A 8 -9.049 13.393 4.886 1.00 0.00 N ATOM 67 CA SER A 8 -7.737 13.681 4.317 1.00 0.00 C ATOM 68 C SER A 8 -7.114 14.906 4.979 1.00 0.00 C ATOM 69 O SER A 8 -7.751 15.951 5.100 1.00 0.00 O ATOM 70 CB SER A 8 -7.851 13.906 2.808 1.00 0.00 C ATOM 71 OG SER A 8 -7.783 12.679 2.102 1.00 0.00 O ATOM 0 H SER A 8 -9.703 14.176 4.857 1.00 0.00 H new ATOM 0 HA SER A 8 -7.092 12.822 4.502 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.792 14.407 2.582 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.050 14.566 2.474 1.00 0.00 H new ATOM 0 HG SER A 8 -7.860 12.850 1.140 1.00 0.00 H new ATOM 77 N GLY A 9 -5.863 14.767 5.407 1.00 0.00 N ATOM 78 CA GLY A 9 -5.173 15.869 6.053 1.00 0.00 C ATOM 79 C GLY A 9 -3.806 16.128 5.452 1.00 0.00 C ATOM 80 O GLY A 9 -3.631 16.054 4.237 1.00 0.00 O ATOM 0 H GLY A 9 -5.315 13.911 5.318 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.779 16.771 5.972 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.064 15.653 7.116 1.00 0.00 H new ATOM 84 N GLU A 10 -2.834 16.434 6.307 1.00 0.00 N ATOM 85 CA GLU A 10 -1.476 16.708 5.852 1.00 0.00 C ATOM 86 C GLU A 10 -0.498 15.677 6.408 1.00 0.00 C ATOM 87 O GLU A 10 0.024 15.832 7.512 1.00 0.00 O ATOM 88 CB GLU A 10 -1.046 18.114 6.276 1.00 0.00 C ATOM 89 CG GLU A 10 -1.400 19.190 5.263 1.00 0.00 C ATOM 90 CD GLU A 10 -0.412 19.258 4.115 1.00 0.00 C ATOM 91 OE1 GLU A 10 0.777 18.947 4.337 1.00 0.00 O ATOM 92 OE2 GLU A 10 -0.827 19.622 2.995 1.00 0.00 O ATOM 0 H GLU A 10 -2.962 16.498 7.317 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.465 16.645 4.764 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.515 18.356 7.230 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.032 18.121 6.440 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.398 18.998 4.868 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.436 20.157 5.764 1.00 0.00 H new ATOM 99 N ARG A 11 -0.256 14.623 5.634 1.00 0.00 N ATOM 100 CA ARG A 11 0.657 13.565 6.049 1.00 0.00 C ATOM 101 C ARG A 11 1.335 12.927 4.839 1.00 0.00 C ATOM 102 O ARG A 11 0.738 12.770 3.774 1.00 0.00 O ATOM 103 CB ARG A 11 -0.094 12.498 6.848 1.00 0.00 C ATOM 104 CG ARG A 11 -0.625 11.359 5.993 1.00 0.00 C ATOM 105 CD ARG A 11 -1.734 11.829 5.065 1.00 0.00 C ATOM 106 NE ARG A 11 -3.045 11.775 5.706 1.00 0.00 N ATOM 107 CZ ARG A 11 -3.558 12.774 6.416 1.00 0.00 C ATOM 108 NH1 ARG A 11 -2.875 13.899 6.573 1.00 0.00 N ATOM 109 NH2 ARG A 11 -4.758 12.648 6.969 1.00 0.00 N ATOM 0 H ARG A 11 -0.679 14.480 4.717 1.00 0.00 H new ATOM 0 HA ARG A 11 1.425 14.009 6.682 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.572 12.090 7.609 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.927 12.967 7.371 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.188 10.935 5.404 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.001 10.564 6.637 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.529 12.850 4.744 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.743 11.209 4.168 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.597 10.924 5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.953 13.999 6.148 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.271 14.664 7.119 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.287 11.784 6.849 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.151 13.415 7.514 1.00 0.00 H new ATOM 123 N PRO A 12 2.611 12.551 5.006 1.00 0.00 N ATOM 124 CA PRO A 12 3.397 11.924 3.939 1.00 0.00 C ATOM 125 C PRO A 12 2.920 10.512 3.621 1.00 0.00 C ATOM 126 O PRO A 12 2.731 10.158 2.457 1.00 0.00 O ATOM 127 CB PRO A 12 4.815 11.892 4.516 1.00 0.00 C ATOM 128 CG PRO A 12 4.623 11.894 5.993 1.00 0.00 C ATOM 129 CD PRO A 12 3.385 12.707 6.249 1.00 0.00 C ATOM 0 HA PRO A 12 3.316 12.469 2.999 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.356 11.004 4.188 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.394 12.756 4.191 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.508 10.879 6.373 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.486 12.328 6.498 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.834 12.338 7.114 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.624 13.752 6.445 1.00 0.00 H new ATOM 137 N TYR A 13 2.727 9.708 4.661 1.00 0.00 N ATOM 138 CA TYR A 13 2.273 8.333 4.491 1.00 0.00 C ATOM 139 C TYR A 13 0.797 8.198 4.850 1.00 0.00 C ATOM 140 O TYR A 13 0.379 8.555 5.951 1.00 0.00 O ATOM 141 CB TYR A 13 3.108 7.388 5.356 1.00 0.00 C ATOM 142 CG TYR A 13 4.569 7.771 5.435 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.480 7.311 4.492 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.039 8.592 6.453 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.815 7.657 4.560 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.372 8.945 6.528 1.00 0.00 C ATOM 147 CZ TYR A 13 7.256 8.475 5.580 1.00 0.00 C ATOM 148 OH TYR A 13 8.586 8.823 5.652 1.00 0.00 O ATOM 0 H TYR A 13 2.878 9.985 5.631 1.00 0.00 H new ATOM 0 HA TYR A 13 2.399 8.063 3.443 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.692 7.367 6.363 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.027 6.377 4.957 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.138 6.672 3.692 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.350 8.960 7.198 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.510 7.290 3.819 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.720 9.586 7.325 1.00 0.00 H new ATOM 0 HH TYR A 13 8.731 9.404 6.428 1.00 0.00 H new ATOM 158 N GLY A 14 0.011 7.680 3.912 1.00 0.00 N ATOM 159 CA GLY A 14 -1.411 7.506 4.147 1.00 0.00 C ATOM 160 C GLY A 14 -1.948 6.227 3.535 1.00 0.00 C ATOM 161 O GLY A 14 -2.031 6.102 2.313 1.00 0.00 O ATOM 0 H GLY A 14 0.333 7.377 2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.600 7.499 5.220 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.951 8.358 3.734 1.00 0.00 H new ATOM 165 N CYS A 15 -2.311 5.273 4.386 1.00 0.00 N ATOM 166 CA CYS A 15 -2.840 3.996 3.923 1.00 0.00 C ATOM 167 C CYS A 15 -4.281 4.146 3.443 1.00 0.00 C ATOM 168 O CYS A 15 -5.009 5.028 3.897 1.00 0.00 O ATOM 169 CB CYS A 15 -2.771 2.955 5.042 1.00 0.00 C ATOM 170 SG CYS A 15 -3.605 1.384 4.650 1.00 0.00 S ATOM 0 H CYS A 15 -2.248 5.360 5.400 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.229 3.661 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.725 2.751 5.270 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.217 3.376 5.943 1.00 0.00 H new ATOM 175 N ASN A 16 -4.685 3.278 2.521 1.00 0.00 N ATOM 176 CA ASN A 16 -6.039 3.314 1.979 1.00 0.00 C ATOM 177 C ASN A 16 -6.802 2.043 2.337 1.00 0.00 C ATOM 178 O ASN A 16 -7.988 2.091 2.664 1.00 0.00 O ATOM 179 CB ASN A 16 -5.997 3.486 0.459 1.00 0.00 C ATOM 180 CG ASN A 16 -5.263 4.745 0.040 1.00 0.00 C ATOM 181 OD1 ASN A 16 -4.918 5.583 0.873 1.00 0.00 O ATOM 182 ND2 ASN A 16 -5.020 4.883 -1.259 1.00 0.00 N ATOM 0 H ASN A 16 -4.095 2.542 2.134 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.558 4.165 2.420 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.511 2.619 0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.015 3.516 0.071 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.529 5.709 -1.601 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.324 4.163 -1.914 1.00 0.00 H new ATOM 189 N GLU A 17 -6.114 0.908 2.273 1.00 0.00 N ATOM 190 CA GLU A 17 -6.728 -0.376 2.591 1.00 0.00 C ATOM 191 C GLU A 17 -7.670 -0.248 3.785 1.00 0.00 C ATOM 192 O GLU A 17 -8.838 -0.630 3.712 1.00 0.00 O ATOM 193 CB GLU A 17 -5.652 -1.423 2.886 1.00 0.00 C ATOM 194 CG GLU A 17 -5.041 -2.037 1.638 1.00 0.00 C ATOM 195 CD GLU A 17 -5.949 -3.065 0.990 1.00 0.00 C ATOM 196 OE1 GLU A 17 -7.184 -2.925 1.111 1.00 0.00 O ATOM 197 OE2 GLU A 17 -5.425 -4.008 0.362 1.00 0.00 O ATOM 0 H GLU A 17 -5.132 0.851 2.004 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.308 -0.696 1.725 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.861 -0.962 3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.086 -2.216 3.495 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.821 -1.248 0.919 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.092 -2.507 1.896 1.00 0.00 H new ATOM 204 N CYS A 18 -7.152 0.291 4.884 1.00 0.00 N ATOM 205 CA CYS A 18 -7.944 0.469 6.094 1.00 0.00 C ATOM 206 C CYS A 18 -8.174 1.950 6.381 1.00 0.00 C ATOM 207 O CYS A 18 -9.285 2.365 6.709 1.00 0.00 O ATOM 208 CB CYS A 18 -7.248 -0.190 7.286 1.00 0.00 C ATOM 209 SG CYS A 18 -5.732 0.663 7.826 1.00 0.00 S ATOM 0 H CYS A 18 -6.187 0.612 4.961 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.912 -0.008 5.938 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.946 -0.233 8.122 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.000 -1.219 7.025 1.00 0.00 H new ATOM 214 N GLY A 19 -7.115 2.744 6.254 1.00 0.00 N ATOM 215 CA GLY A 19 -7.221 4.169 6.503 1.00 0.00 C ATOM 216 C GLY A 19 -6.415 4.609 7.708 1.00 0.00 C ATOM 217 O GLY A 19 -6.924 5.310 8.584 1.00 0.00 O ATOM 0 H GLY A 19 -6.185 2.425 5.983 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.880 4.715 5.623 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.268 4.431 6.655 1.00 0.00 H new ATOM 221 N LYS A 20 -5.153 4.197 7.757 1.00 0.00 N ATOM 222 CA LYS A 20 -4.273 4.552 8.864 1.00 0.00 C ATOM 223 C LYS A 20 -2.976 5.170 8.351 1.00 0.00 C ATOM 224 O LYS A 20 -2.182 4.506 7.686 1.00 0.00 O ATOM 225 CB LYS A 20 -3.962 3.317 9.711 1.00 0.00 C ATOM 226 CG LYS A 20 -5.055 2.971 10.708 1.00 0.00 C ATOM 227 CD LYS A 20 -4.914 1.548 11.220 1.00 0.00 C ATOM 228 CE LYS A 20 -6.193 1.065 11.885 1.00 0.00 C ATOM 229 NZ LYS A 20 -5.983 -0.202 12.638 1.00 0.00 N ATOM 0 H LYS A 20 -4.716 3.616 7.042 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.786 5.289 9.482 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.802 2.465 9.050 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.029 3.482 10.250 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.016 3.666 11.547 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.030 3.094 10.237 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.661 0.886 10.392 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.091 1.497 11.932 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.562 1.834 12.564 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.962 0.914 11.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.878 -0.498 13.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.655 -0.943 11.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.268 -0.051 13.378 1.00 0.00 H new ATOM 243 N ASN A 21 -2.767 6.444 8.667 1.00 0.00 N ATOM 244 CA ASN A 21 -1.565 7.151 8.239 1.00 0.00 C ATOM 245 C ASN A 21 -0.411 6.894 9.203 1.00 0.00 C ATOM 246 O ASN A 21 -0.574 6.216 10.218 1.00 0.00 O ATOM 247 CB ASN A 21 -1.839 8.653 8.142 1.00 0.00 C ATOM 248 CG ASN A 21 -2.637 9.172 9.323 1.00 0.00 C ATOM 249 OD1 ASN A 21 -3.959 9.127 9.210 1.00 0.00 O flip ATOM 250 ND2 ASN A 21 -2.070 9.610 10.325 1.00 0.00 N flip ATOM 0 H ASN A 21 -3.414 7.008 9.218 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.283 6.776 7.255 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.892 9.189 8.083 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.382 8.862 7.220 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.051 9.626 10.369 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.619 9.957 11.111 1.00 0.00 H new ATOM 257 N PHE A 22 0.756 7.441 8.879 1.00 0.00 N ATOM 258 CA PHE A 22 1.938 7.271 9.716 1.00 0.00 C ATOM 259 C PHE A 22 2.922 8.418 9.506 1.00 0.00 C ATOM 260 O PHE A 22 2.697 9.301 8.679 1.00 0.00 O ATOM 261 CB PHE A 22 2.620 5.937 9.407 1.00 0.00 C ATOM 262 CG PHE A 22 1.708 4.752 9.543 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.414 4.226 10.791 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.143 4.163 8.423 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.575 3.135 10.919 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.303 3.072 8.545 1.00 0.00 C ATOM 267 CZ PHE A 22 0.018 2.558 9.795 1.00 0.00 C ATOM 0 H PHE A 22 0.908 8.005 8.043 1.00 0.00 H new ATOM 0 HA PHE A 22 1.618 7.275 10.758 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.015 5.967 8.392 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.471 5.809 10.076 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.846 4.674 11.674 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.362 4.561 7.443 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.355 2.734 11.897 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.130 2.622 7.664 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.639 1.707 9.893 1.00 0.00 H new ATOM 277 N GLY A 23 4.016 8.399 10.262 1.00 0.00 N ATOM 278 CA GLY A 23 5.018 9.442 10.145 1.00 0.00 C ATOM 279 C GLY A 23 6.361 8.907 9.692 1.00 0.00 C ATOM 280 O GLY A 23 7.329 9.659 9.574 1.00 0.00 O ATOM 0 H GLY A 23 4.226 7.679 10.954 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.673 10.195 9.437 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.135 9.939 11.108 1.00 0.00 H new ATOM 284 N ARG A 24 6.422 7.604 9.437 1.00 0.00 N ATOM 285 CA ARG A 24 7.659 6.969 8.997 1.00 0.00 C ATOM 286 C ARG A 24 7.421 6.124 7.749 1.00 0.00 C ATOM 287 O ARG A 24 6.295 5.706 7.474 1.00 0.00 O ATOM 288 CB ARG A 24 8.235 6.097 10.114 1.00 0.00 C ATOM 289 CG ARG A 24 9.156 6.850 11.060 1.00 0.00 C ATOM 290 CD ARG A 24 10.485 7.180 10.398 1.00 0.00 C ATOM 291 NE ARG A 24 10.432 8.440 9.662 1.00 0.00 N ATOM 292 CZ ARG A 24 10.496 9.634 10.243 1.00 0.00 C ATOM 293 NH1 ARG A 24 10.616 9.728 11.560 1.00 0.00 N ATOM 294 NH2 ARG A 24 10.441 10.735 9.505 1.00 0.00 N ATOM 0 H ARG A 24 5.630 6.968 9.527 1.00 0.00 H new ATOM 0 HA ARG A 24 8.375 7.754 8.753 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.414 5.665 10.686 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.784 5.267 9.669 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.672 7.771 11.385 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.332 6.250 11.953 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.264 7.237 11.158 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.761 6.374 9.718 1.00 0.00 H new ATOM 0 HE ARG A 24 10.341 8.402 8.647 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.659 8.883 12.130 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.665 10.645 12.003 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.350 10.666 8.491 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.490 11.651 9.951 1.00 0.00 H new ATOM 308 N HIS A 25 8.488 5.876 6.995 1.00 0.00 N ATOM 309 CA HIS A 25 8.395 5.081 5.776 1.00 0.00 C ATOM 310 C HIS A 25 8.191 3.605 6.104 1.00 0.00 C ATOM 311 O HIS A 25 7.246 2.978 5.626 1.00 0.00 O ATOM 312 CB HIS A 25 9.656 5.258 4.930 1.00 0.00 C ATOM 313 CG HIS A 25 9.821 4.208 3.875 1.00 0.00 C ATOM 314 ND1 HIS A 25 9.388 4.371 2.576 1.00 0.00 N ATOM 315 CD2 HIS A 25 10.378 2.975 3.931 1.00 0.00 C ATOM 316 CE1 HIS A 25 9.669 3.285 1.880 1.00 0.00 C ATOM 317 NE2 HIS A 25 10.271 2.422 2.679 1.00 0.00 N ATOM 0 H HIS A 25 9.427 6.214 7.207 1.00 0.00 H new ATOM 0 HA HIS A 25 7.533 5.431 5.208 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.630 6.238 4.454 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.528 5.244 5.584 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.824 2.513 4.799 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.445 3.129 0.835 1.00 0.00 H new ATOM 0 HE2 HIS A 25 10.602 1.496 2.410 1.00 0.00 H new ATOM 325 N SER A 26 9.083 3.057 6.923 1.00 0.00 N ATOM 326 CA SER A 26 9.004 1.654 7.311 1.00 0.00 C ATOM 327 C SER A 26 7.670 1.353 7.989 1.00 0.00 C ATOM 328 O SER A 26 7.048 0.322 7.731 1.00 0.00 O ATOM 329 CB SER A 26 10.158 1.296 8.250 1.00 0.00 C ATOM 330 OG SER A 26 10.065 2.013 9.468 1.00 0.00 O ATOM 0 H SER A 26 9.869 3.564 7.331 1.00 0.00 H new ATOM 0 HA SER A 26 9.079 1.048 6.408 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.147 0.225 8.453 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.108 1.519 7.765 1.00 0.00 H new ATOM 0 HG SER A 26 10.813 1.765 10.051 1.00 0.00 H new ATOM 336 N HIS A 27 7.237 2.261 8.858 1.00 0.00 N ATOM 337 CA HIS A 27 5.977 2.094 9.573 1.00 0.00 C ATOM 338 C HIS A 27 4.843 1.762 8.607 1.00 0.00 C ATOM 339 O HIS A 27 4.066 0.835 8.840 1.00 0.00 O ATOM 340 CB HIS A 27 5.639 3.362 10.358 1.00 0.00 C ATOM 341 CG HIS A 27 6.253 3.402 11.723 1.00 0.00 C ATOM 342 ND1 HIS A 27 7.588 3.669 11.941 1.00 0.00 N ATOM 343 CD2 HIS A 27 5.705 3.210 12.946 1.00 0.00 C ATOM 344 CE1 HIS A 27 7.836 3.637 13.238 1.00 0.00 C ATOM 345 NE2 HIS A 27 6.710 3.361 13.870 1.00 0.00 N ATOM 0 H HIS A 27 7.740 3.119 9.084 1.00 0.00 H new ATOM 0 HA HIS A 27 6.091 1.264 10.270 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.975 4.231 9.792 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.556 3.443 10.453 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.671 2.981 13.156 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.796 3.808 13.702 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.604 3.274 14.881 1.00 0.00 H new ATOM 353 N LEU A 28 4.754 2.526 7.523 1.00 0.00 N ATOM 354 CA LEU A 28 3.715 2.314 6.522 1.00 0.00 C ATOM 355 C LEU A 28 3.847 0.935 5.883 1.00 0.00 C ATOM 356 O LEU A 28 2.873 0.188 5.789 1.00 0.00 O ATOM 357 CB LEU A 28 3.789 3.397 5.444 1.00 0.00 C ATOM 358 CG LEU A 28 3.064 3.090 4.133 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.558 3.187 4.321 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.528 4.034 3.034 1.00 0.00 C ATOM 0 H LEU A 28 5.389 3.297 7.316 1.00 0.00 H new ATOM 0 HA LEU A 28 2.748 2.372 7.021 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.379 4.319 5.855 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.839 3.587 5.220 1.00 0.00 H new ATOM 0 HG LEU A 28 3.307 2.070 3.835 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.059 2.965 3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.239 2.470 5.078 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.296 4.195 4.642 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.002 3.801 2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.314 5.063 3.324 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.601 3.915 2.881 1.00 0.00 H new ATOM 372 N ILE A 29 5.058 0.604 5.448 1.00 0.00 N ATOM 373 CA ILE A 29 5.318 -0.686 4.822 1.00 0.00 C ATOM 374 C ILE A 29 4.908 -1.835 5.738 1.00 0.00 C ATOM 375 O ILE A 29 4.105 -2.687 5.359 1.00 0.00 O ATOM 376 CB ILE A 29 6.805 -0.844 4.454 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.246 0.289 3.526 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.048 -2.196 3.800 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.511 0.309 2.204 1.00 0.00 C ATOM 0 H ILE A 29 5.874 1.211 5.518 1.00 0.00 H new ATOM 0 HA ILE A 29 4.721 -0.720 3.911 1.00 0.00 H new ATOM 0 HB ILE A 29 7.398 -0.792 5.367 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.093 1.242 4.032 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.315 0.197 3.336 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.103 -2.293 3.546 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.767 -2.990 4.491 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.448 -2.275 2.894 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.875 1.138 1.598 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.684 -0.629 1.677 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.443 0.432 2.383 1.00 0.00 H new ATOM 391 N GLU A 30 5.463 -1.849 6.945 1.00 0.00 N ATOM 392 CA GLU A 30 5.154 -2.892 7.916 1.00 0.00 C ATOM 393 C GLU A 30 3.648 -3.002 8.135 1.00 0.00 C ATOM 394 O GLU A 30 3.100 -4.102 8.220 1.00 0.00 O ATOM 395 CB GLU A 30 5.854 -2.607 9.246 1.00 0.00 C ATOM 396 CG GLU A 30 6.078 -3.847 10.094 1.00 0.00 C ATOM 397 CD GLU A 30 4.847 -4.728 10.176 1.00 0.00 C ATOM 398 OE1 GLU A 30 3.833 -4.280 10.751 1.00 0.00 O ATOM 399 OE2 GLU A 30 4.898 -5.866 9.665 1.00 0.00 O ATOM 0 H GLU A 30 6.129 -1.150 7.274 1.00 0.00 H new ATOM 0 HA GLU A 30 5.517 -3.840 7.519 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.816 -2.135 9.047 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.259 -1.891 9.814 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.905 -4.423 9.678 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.373 -3.547 11.099 1.00 0.00 H new ATOM 406 N HIS A 31 2.983 -1.854 8.225 1.00 0.00 N ATOM 407 CA HIS A 31 1.540 -1.821 8.434 1.00 0.00 C ATOM 408 C HIS A 31 0.809 -2.514 7.289 1.00 0.00 C ATOM 409 O HIS A 31 0.092 -3.493 7.498 1.00 0.00 O ATOM 410 CB HIS A 31 1.056 -0.376 8.564 1.00 0.00 C ATOM 411 CG HIS A 31 -0.413 -0.213 8.323 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.368 -0.497 9.277 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.090 0.209 7.230 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.568 -0.258 8.780 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.427 0.172 7.539 1.00 0.00 N ATOM 0 H HIS A 31 3.420 -0.935 8.156 1.00 0.00 H new ATOM 0 HA HIS A 31 1.319 -2.355 9.358 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.295 -0.010 9.562 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.603 0.247 7.857 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.177 -0.838 10.219 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.659 0.518 6.289 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.505 -0.391 9.300 1.00 0.00 H new ATOM 423 N LEU A 32 0.994 -2.000 6.078 1.00 0.00 N ATOM 424 CA LEU A 32 0.352 -2.569 4.898 1.00 0.00 C ATOM 425 C LEU A 32 0.321 -4.092 4.977 1.00 0.00 C ATOM 426 O LEU A 32 -0.712 -4.716 4.732 1.00 0.00 O ATOM 427 CB LEU A 32 1.085 -2.127 3.631 1.00 0.00 C ATOM 428 CG LEU A 32 0.856 -0.680 3.193 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.951 -0.232 2.237 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.514 -0.527 2.548 1.00 0.00 C ATOM 0 H LEU A 32 1.584 -1.190 5.887 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.675 -2.204 4.861 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.154 -2.274 3.784 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.786 -2.784 2.814 1.00 0.00 H new ATOM 0 HG LEU A 32 0.891 -0.044 4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.771 0.800 1.936 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.919 -0.302 2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.949 -0.873 1.355 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.659 0.509 2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.579 -1.175 1.674 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.287 -0.806 3.265 1.00 0.00 H new ATOM 442 N LYS A 33 1.459 -4.685 5.321 1.00 0.00 N ATOM 443 CA LYS A 33 1.563 -6.135 5.436 1.00 0.00 C ATOM 444 C LYS A 33 0.317 -6.719 6.095 1.00 0.00 C ATOM 445 O LYS A 33 -0.258 -7.691 5.604 1.00 0.00 O ATOM 446 CB LYS A 33 2.806 -6.515 6.244 1.00 0.00 C ATOM 447 CG LYS A 33 4.105 -6.026 5.627 1.00 0.00 C ATOM 448 CD LYS A 33 5.257 -6.969 5.932 1.00 0.00 C ATOM 449 CE LYS A 33 6.597 -6.345 5.574 1.00 0.00 C ATOM 450 NZ LYS A 33 7.739 -7.180 6.039 1.00 0.00 N ATOM 0 H LYS A 33 2.323 -4.183 5.525 1.00 0.00 H new ATOM 0 HA LYS A 33 1.649 -6.549 4.431 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.714 -6.105 7.250 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.847 -7.600 6.344 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.984 -5.935 4.548 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.338 -5.031 6.007 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.246 -7.228 6.991 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.126 -7.897 5.375 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.659 -6.213 4.494 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.667 -5.353 6.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.634 -6.721 5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.694 -7.285 7.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.687 -8.118 5.593 1.00 0.00 H new ATOM 464 N ARG A 34 -0.095 -6.119 7.207 1.00 0.00 N ATOM 465 CA ARG A 34 -1.273 -6.581 7.932 1.00 0.00 C ATOM 466 C ARG A 34 -2.388 -6.972 6.965 1.00 0.00 C ATOM 467 O ARG A 34 -2.950 -8.064 7.059 1.00 0.00 O ATOM 468 CB ARG A 34 -1.769 -5.493 8.886 1.00 0.00 C ATOM 469 CG ARG A 34 -1.033 -5.466 10.215 1.00 0.00 C ATOM 470 CD ARG A 34 -1.620 -6.466 11.198 1.00 0.00 C ATOM 471 NE ARG A 34 -0.672 -6.822 12.250 1.00 0.00 N ATOM 472 CZ ARG A 34 -0.884 -7.791 13.133 1.00 0.00 C ATOM 473 NH1 ARG A 34 -2.005 -8.497 13.092 1.00 0.00 N ATOM 474 NH2 ARG A 34 0.028 -8.056 14.061 1.00 0.00 N ATOM 0 H ARG A 34 0.369 -5.313 7.625 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.992 -7.461 8.510 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.664 -4.522 8.402 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.833 -5.642 9.072 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.021 -5.690 10.053 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.084 -4.464 10.640 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.520 -6.046 11.648 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.922 -7.366 10.662 1.00 0.00 H new ATOM 0 HE ARG A 34 0.201 -6.298 12.310 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.708 -8.297 12.381 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.165 -9.241 13.772 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.892 -7.515 14.096 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.136 -8.800 14.739 1.00 0.00 H new ATOM 488 N HIS A 35 -2.703 -6.073 6.038 1.00 0.00 N ATOM 489 CA HIS A 35 -3.750 -6.324 5.055 1.00 0.00 C ATOM 490 C HIS A 35 -3.392 -7.516 4.172 1.00 0.00 C ATOM 491 O HIS A 35 -4.164 -8.467 4.052 1.00 0.00 O ATOM 492 CB HIS A 35 -3.975 -5.084 4.190 1.00 0.00 C ATOM 493 CG HIS A 35 -4.073 -3.814 4.978 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.746 -3.724 6.178 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.578 -2.579 4.732 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.662 -2.487 6.636 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.958 -1.772 5.777 1.00 0.00 N ATOM 0 H HIS A 35 -2.248 -5.165 5.947 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.670 -6.555 5.592 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.157 -4.996 3.475 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.890 -5.215 3.612 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.233 -4.492 6.640 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.993 -2.283 3.874 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.095 -2.123 7.556 1.00 0.00 H new ATOM 505 N PHE A 36 -2.216 -7.458 3.555 1.00 0.00 N ATOM 506 CA PHE A 36 -1.756 -8.531 2.682 1.00 0.00 C ATOM 507 C PHE A 36 -1.922 -9.890 3.357 1.00 0.00 C ATOM 508 O PHE A 36 -2.480 -10.820 2.774 1.00 0.00 O ATOM 509 CB PHE A 36 -0.291 -8.314 2.300 1.00 0.00 C ATOM 510 CG PHE A 36 -0.103 -7.347 1.166 1.00 0.00 C ATOM 511 CD1 PHE A 36 -0.224 -5.983 1.375 1.00 0.00 C ATOM 512 CD2 PHE A 36 0.194 -7.802 -0.108 1.00 0.00 C ATOM 513 CE1 PHE A 36 -0.053 -5.091 0.334 1.00 0.00 C ATOM 514 CE2 PHE A 36 0.367 -6.915 -1.154 1.00 0.00 C ATOM 515 CZ PHE A 36 0.244 -5.557 -0.932 1.00 0.00 C ATOM 0 H PHE A 36 -1.564 -6.678 3.644 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.365 -8.517 1.778 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.253 -7.950 3.171 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.150 -9.272 2.026 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.455 -5.613 2.363 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.292 -8.863 -0.286 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -0.151 -4.030 0.510 1.00 0.00 H new ATOM 0 HE2 PHE A 36 0.598 -7.283 -2.143 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.380 -4.861 -1.747 1.00 0.00 H new ATOM 525 N ARG A 37 -1.433 -9.996 4.588 1.00 0.00 N ATOM 526 CA ARG A 37 -1.525 -11.240 5.342 1.00 0.00 C ATOM 527 C ARG A 37 -2.888 -11.897 5.143 1.00 0.00 C ATOM 528 O ARG A 37 -3.923 -11.238 5.233 1.00 0.00 O ATOM 529 CB ARG A 37 -1.285 -10.978 6.830 1.00 0.00 C ATOM 530 CG ARG A 37 0.175 -10.743 7.180 1.00 0.00 C ATOM 531 CD ARG A 37 0.884 -12.046 7.517 1.00 0.00 C ATOM 532 NE ARG A 37 1.368 -12.732 6.322 1.00 0.00 N ATOM 533 CZ ARG A 37 2.274 -13.703 6.348 1.00 0.00 C ATOM 534 NH1 ARG A 37 2.791 -14.100 7.502 1.00 0.00 N ATOM 535 NH2 ARG A 37 2.664 -14.278 5.218 1.00 0.00 N ATOM 0 H ARG A 37 -0.969 -9.235 5.084 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.757 -11.918 4.971 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.867 -10.109 7.136 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.655 -11.827 7.404 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.678 -10.260 6.342 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.242 -10.061 8.028 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.723 -11.840 8.182 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.201 -12.700 8.059 1.00 0.00 H new ATOM 0 HE ARG A 37 0.990 -12.450 5.418 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.493 -13.660 8.373 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.487 -14.846 7.520 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.268 -13.975 4.328 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.360 -15.024 5.239 1.00 0.00 H new ATOM 549 N GLU A 38 -2.878 -13.198 4.873 1.00 0.00 N ATOM 550 CA GLU A 38 -4.114 -13.943 4.660 1.00 0.00 C ATOM 551 C GLU A 38 -4.804 -14.242 5.988 1.00 0.00 C ATOM 552 O GLU A 38 -4.613 -15.307 6.574 1.00 0.00 O ATOM 553 CB GLU A 38 -3.826 -15.249 3.917 1.00 0.00 C ATOM 554 CG GLU A 38 -5.074 -15.933 3.383 1.00 0.00 C ATOM 555 CD GLU A 38 -4.758 -17.008 2.362 1.00 0.00 C ATOM 556 OE1 GLU A 38 -3.957 -17.911 2.678 1.00 0.00 O ATOM 557 OE2 GLU A 38 -5.314 -16.946 1.245 1.00 0.00 O ATOM 0 H GLU A 38 -2.029 -13.758 4.796 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.780 -13.328 4.055 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.151 -15.043 3.086 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.306 -15.932 4.589 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.624 -16.376 4.213 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.727 -15.187 2.930 1.00 0.00 H new ATOM 564 N LYS A 39 -5.608 -13.293 6.456 1.00 0.00 N ATOM 565 CA LYS A 39 -6.329 -13.452 7.714 1.00 0.00 C ATOM 566 C LYS A 39 -7.829 -13.266 7.508 1.00 0.00 C ATOM 567 O LYS A 39 -8.257 -12.428 6.715 1.00 0.00 O ATOM 568 CB LYS A 39 -5.817 -12.448 8.749 1.00 0.00 C ATOM 569 CG LYS A 39 -6.328 -12.711 10.155 1.00 0.00 C ATOM 570 CD LYS A 39 -5.462 -13.726 10.882 1.00 0.00 C ATOM 571 CE LYS A 39 -4.301 -13.055 11.601 1.00 0.00 C ATOM 572 NZ LYS A 39 -3.675 -13.958 12.606 1.00 0.00 N ATOM 0 H LYS A 39 -5.777 -12.405 5.983 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.153 -14.463 8.080 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.727 -12.471 8.757 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.112 -11.444 8.446 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.346 -11.777 10.717 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -7.355 -13.074 10.108 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.069 -14.275 11.602 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.077 -14.455 10.169 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.551 -12.748 10.872 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.654 -12.150 12.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.888 -13.464 13.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.384 -14.231 13.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.315 -14.810 12.131 1.00 0.00 H new ATOM 586 N SER A 40 -8.622 -14.052 8.229 1.00 0.00 N ATOM 587 CA SER A 40 -10.074 -13.976 8.123 1.00 0.00 C ATOM 588 C SER A 40 -10.529 -12.534 7.917 1.00 0.00 C ATOM 589 O SER A 40 -11.171 -12.211 6.918 1.00 0.00 O ATOM 590 CB SER A 40 -10.729 -14.554 9.379 1.00 0.00 C ATOM 591 OG SER A 40 -10.568 -15.961 9.436 1.00 0.00 O ATOM 0 H SER A 40 -8.283 -14.749 8.893 1.00 0.00 H new ATOM 0 HA SER A 40 -10.382 -14.563 7.258 1.00 0.00 H new ATOM 0 HB2 SER A 40 -10.288 -14.098 10.266 1.00 0.00 H new ATOM 0 HB3 SER A 40 -11.790 -14.306 9.387 1.00 0.00 H new ATOM 0 HG SER A 40 -10.994 -16.306 10.248 1.00 0.00 H new ATOM 597 N SER A 41 -10.191 -11.672 8.871 1.00 0.00 N ATOM 598 CA SER A 41 -10.567 -10.265 8.797 1.00 0.00 C ATOM 599 C SER A 41 -11.986 -10.109 8.259 1.00 0.00 C ATOM 600 O SER A 41 -12.242 -9.284 7.383 1.00 0.00 O ATOM 601 CB SER A 41 -9.585 -9.499 7.909 1.00 0.00 C ATOM 602 OG SER A 41 -8.344 -9.308 8.566 1.00 0.00 O ATOM 0 H SER A 41 -9.658 -11.923 9.704 1.00 0.00 H new ATOM 0 HA SER A 41 -10.532 -9.852 9.805 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.427 -10.046 6.980 1.00 0.00 H new ATOM 0 HB3 SER A 41 -10.011 -8.532 7.641 1.00 0.00 H new ATOM 0 HG SER A 41 -7.734 -8.818 7.976 1.00 0.00 H new ATOM 608 N GLY A 42 -12.905 -10.910 8.790 1.00 0.00 N ATOM 609 CA GLY A 42 -14.287 -10.846 8.351 1.00 0.00 C ATOM 610 C GLY A 42 -15.065 -9.746 9.045 1.00 0.00 C ATOM 611 O GLY A 42 -15.056 -8.589 8.623 1.00 0.00 O ATOM 0 H GLY A 42 -12.717 -11.602 9.516 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -14.316 -10.683 7.274 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -14.770 -11.804 8.541 1.00 0.00 H new ATOM 615 N PRO A 43 -15.760 -10.104 10.135 1.00 0.00 N ATOM 616 CA PRO A 43 -16.561 -9.153 10.911 1.00 0.00 C ATOM 617 C PRO A 43 -15.698 -8.151 11.670 1.00 0.00 C ATOM 618 O PRO A 43 -14.470 -8.238 11.654 1.00 0.00 O ATOM 619 CB PRO A 43 -17.326 -10.048 11.889 1.00 0.00 C ATOM 620 CG PRO A 43 -16.479 -11.266 12.029 1.00 0.00 C ATOM 621 CD PRO A 43 -15.816 -11.465 10.695 1.00 0.00 C ATOM 0 HA PRO A 43 -17.205 -8.547 10.273 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -17.470 -9.553 12.849 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -18.316 -10.296 11.507 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -15.738 -11.137 12.818 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -17.083 -12.133 12.298 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -14.821 -11.897 10.801 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -16.389 -12.138 10.058 1.00 0.00 H new ATOM 629 N SER A 44 -16.347 -7.201 12.334 1.00 0.00 N ATOM 630 CA SER A 44 -15.638 -6.180 13.097 1.00 0.00 C ATOM 631 C SER A 44 -14.463 -6.788 13.857 1.00 0.00 C ATOM 632 O SER A 44 -14.489 -7.962 14.227 1.00 0.00 O ATOM 633 CB SER A 44 -16.591 -5.491 14.076 1.00 0.00 C ATOM 634 OG SER A 44 -17.585 -4.754 13.386 1.00 0.00 O ATOM 0 H SER A 44 -17.363 -7.116 12.359 1.00 0.00 H new ATOM 0 HA SER A 44 -15.252 -5.441 12.396 1.00 0.00 H new ATOM 0 HB2 SER A 44 -17.064 -6.237 14.714 1.00 0.00 H new ATOM 0 HB3 SER A 44 -16.027 -4.825 14.729 1.00 0.00 H new ATOM 0 HG SER A 44 -18.182 -4.325 14.033 1.00 0.00 H new ATOM 640 N SER A 45 -13.433 -5.980 14.085 1.00 0.00 N ATOM 641 CA SER A 45 -12.245 -6.438 14.797 1.00 0.00 C ATOM 642 C SER A 45 -12.630 -7.304 15.994 1.00 0.00 C ATOM 643 O SER A 45 -13.746 -7.218 16.503 1.00 0.00 O ATOM 644 CB SER A 45 -11.412 -5.243 15.265 1.00 0.00 C ATOM 645 OG SER A 45 -11.981 -4.644 16.416 1.00 0.00 O ATOM 0 H SER A 45 -13.397 -5.005 13.787 1.00 0.00 H new ATOM 0 HA SER A 45 -11.650 -7.040 14.111 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.395 -5.568 15.486 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.344 -4.507 14.464 1.00 0.00 H new ATOM 0 HG SER A 45 -11.429 -3.884 16.696 1.00 0.00 H new ATOM 651 N GLY A 46 -11.694 -8.139 16.437 1.00 0.00 N ATOM 652 CA GLY A 46 -11.953 -9.008 17.570 1.00 0.00 C ATOM 653 C GLY A 46 -10.705 -9.288 18.383 1.00 0.00 C ATOM 654 O GLY A 46 -10.742 -9.149 19.604 1.00 0.00 O ATOM 0 H GLY A 46 -10.762 -8.229 16.032 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.705 -8.549 18.211 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.370 -9.950 17.214 1.00 0.00 H new TER 658 GLY A 46 HETATM 659 ZN ZN A 201 -4.068 0.080 6.442 1.00 0.00 ZN