USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 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+ 180:sc= 0 (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 -145:sc= 1.2 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.583 USER MOD Single : A 16 ASN : amide:sc= -0.235 K(o=-0.23,f=-3.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.43! C(o=-1.4!,f=-6.2!) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.404 X(o=-0.4,f=-0.75) USER MOD Single : A 33 LYS NZ :NH3+ 157:sc= -0.0564 (180deg=-0.34) 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 46:sc= 1.19 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0163 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.336 25.089 15.123 1.00 0.00 N ATOM 2 CA GLY A 1 -22.901 24.878 15.174 1.00 0.00 C ATOM 3 C GLY A 1 -22.251 24.978 13.809 1.00 0.00 C ATOM 4 O GLY A 1 -21.770 26.042 13.420 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.733 25.010 16.081 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.534 26.037 14.743 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.771 24.371 14.508 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.452 25.614 15.841 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.696 23.895 15.599 1.00 0.00 H new ATOM 8 N SER A 2 -22.236 23.867 13.079 1.00 0.00 N ATOM 9 CA SER A 2 -21.635 23.833 11.751 1.00 0.00 C ATOM 10 C SER A 2 -20.172 24.263 11.806 1.00 0.00 C ATOM 11 O SER A 2 -19.703 25.018 10.954 1.00 0.00 O ATOM 12 CB SER A 2 -22.409 24.742 10.794 1.00 0.00 C ATOM 13 OG SER A 2 -23.584 24.103 10.324 1.00 0.00 O ATOM 0 H SER A 2 -22.633 22.979 13.385 1.00 0.00 H new ATOM 0 HA SER A 2 -21.681 22.808 11.384 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.674 25.669 11.302 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.775 25.011 9.949 1.00 0.00 H new ATOM 0 HG SER A 2 -24.062 24.704 9.716 1.00 0.00 H new ATOM 19 N SER A 3 -19.456 23.775 12.814 1.00 0.00 N ATOM 20 CA SER A 3 -18.047 24.110 12.983 1.00 0.00 C ATOM 21 C SER A 3 -17.226 22.865 13.304 1.00 0.00 C ATOM 22 O SER A 3 -17.771 21.773 13.461 1.00 0.00 O ATOM 23 CB SER A 3 -17.878 25.147 14.095 1.00 0.00 C ATOM 24 OG SER A 3 -16.719 25.935 13.886 1.00 0.00 O ATOM 0 H SER A 3 -19.828 23.146 13.526 1.00 0.00 H new ATOM 0 HA SER A 3 -17.684 24.530 12.045 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.757 25.790 14.133 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.810 24.643 15.059 1.00 0.00 H new ATOM 0 HG SER A 3 -16.635 26.591 14.609 1.00 0.00 H new ATOM 30 N GLY A 4 -15.912 23.038 13.401 1.00 0.00 N ATOM 31 CA GLY A 4 -15.036 21.921 13.703 1.00 0.00 C ATOM 32 C GLY A 4 -13.574 22.320 13.729 1.00 0.00 C ATOM 33 O GLY A 4 -13.213 23.408 13.280 1.00 0.00 O ATOM 0 H GLY A 4 -15.438 23.932 13.276 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.311 21.499 14.669 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.182 21.137 12.959 1.00 0.00 H new ATOM 37 N SER A 5 -12.731 21.439 14.257 1.00 0.00 N ATOM 38 CA SER A 5 -11.300 21.707 14.344 1.00 0.00 C ATOM 39 C SER A 5 -10.498 20.612 13.647 1.00 0.00 C ATOM 40 O SER A 5 -10.094 19.631 14.271 1.00 0.00 O ATOM 41 CB SER A 5 -10.869 21.817 15.808 1.00 0.00 C ATOM 42 OG SER A 5 -9.493 22.141 15.911 1.00 0.00 O ATOM 0 H SER A 5 -13.014 20.533 14.631 1.00 0.00 H new ATOM 0 HA SER A 5 -11.102 22.654 13.841 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.464 22.580 16.309 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.063 20.874 16.320 1.00 0.00 H new ATOM 0 HG SER A 5 -9.242 22.207 16.856 1.00 0.00 H new ATOM 48 N SER A 6 -10.273 20.788 12.349 1.00 0.00 N ATOM 49 CA SER A 6 -9.522 19.814 11.565 1.00 0.00 C ATOM 50 C SER A 6 -8.022 19.975 11.790 1.00 0.00 C ATOM 51 O SER A 6 -7.535 21.077 12.041 1.00 0.00 O ATOM 52 CB SER A 6 -9.846 19.968 10.077 1.00 0.00 C ATOM 53 OG SER A 6 -9.474 21.251 9.605 1.00 0.00 O ATOM 0 H SER A 6 -10.600 21.595 11.818 1.00 0.00 H new ATOM 0 HA SER A 6 -9.815 18.817 11.893 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.322 19.201 9.506 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.913 19.813 9.916 1.00 0.00 H new ATOM 0 HG SER A 6 -9.689 21.324 8.652 1.00 0.00 H new ATOM 59 N GLY A 7 -7.294 18.866 11.699 1.00 0.00 N ATOM 60 CA GLY A 7 -5.857 18.904 11.895 1.00 0.00 C ATOM 61 C GLY A 7 -5.113 19.351 10.652 1.00 0.00 C ATOM 62 O GLY A 7 -5.728 19.740 9.659 1.00 0.00 O ATOM 0 H GLY A 7 -7.674 17.942 11.493 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.623 19.580 12.717 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.507 17.914 12.188 1.00 0.00 H new ATOM 66 N SER A 8 -3.786 19.297 10.706 1.00 0.00 N ATOM 67 CA SER A 8 -2.958 19.704 9.578 1.00 0.00 C ATOM 68 C SER A 8 -2.845 18.580 8.553 1.00 0.00 C ATOM 69 O SER A 8 -3.182 17.431 8.835 1.00 0.00 O ATOM 70 CB SER A 8 -1.564 20.110 10.061 1.00 0.00 C ATOM 71 OG SER A 8 -0.874 20.847 9.067 1.00 0.00 O ATOM 0 H SER A 8 -3.262 18.975 11.520 1.00 0.00 H new ATOM 0 HA SER A 8 -3.434 20.561 9.101 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.650 20.709 10.968 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.992 19.219 10.320 1.00 0.00 H new ATOM 0 HG SER A 8 0.082 20.636 9.108 1.00 0.00 H new ATOM 77 N GLY A 9 -2.368 18.921 7.359 1.00 0.00 N ATOM 78 CA GLY A 9 -2.219 17.931 6.309 1.00 0.00 C ATOM 79 C GLY A 9 -0.772 17.543 6.079 1.00 0.00 C ATOM 80 O GLY A 9 -0.185 17.893 5.055 1.00 0.00 O ATOM 0 H GLY A 9 -2.082 19.866 7.101 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.794 17.042 6.568 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.639 18.323 5.382 1.00 0.00 H new ATOM 84 N GLU A 10 -0.195 16.820 7.033 1.00 0.00 N ATOM 85 CA GLU A 10 1.194 16.388 6.930 1.00 0.00 C ATOM 86 C GLU A 10 1.304 14.873 7.077 1.00 0.00 C ATOM 87 O GLU A 10 2.070 14.373 7.901 1.00 0.00 O ATOM 88 CB GLU A 10 2.047 17.079 7.995 1.00 0.00 C ATOM 89 CG GLU A 10 2.367 18.529 7.674 1.00 0.00 C ATOM 90 CD GLU A 10 2.667 19.349 8.913 1.00 0.00 C ATOM 91 OE1 GLU A 10 3.790 19.229 9.446 1.00 0.00 O ATOM 92 OE2 GLU A 10 1.779 20.111 9.350 1.00 0.00 O ATOM 0 H GLU A 10 -0.668 16.521 7.886 1.00 0.00 H new ATOM 0 HA GLU A 10 1.563 16.668 5.943 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.525 17.034 8.951 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.980 16.528 8.115 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.224 18.568 7.001 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.525 18.974 7.144 1.00 0.00 H new ATOM 99 N ARG A 11 0.533 14.148 6.273 1.00 0.00 N ATOM 100 CA ARG A 11 0.543 12.691 6.314 1.00 0.00 C ATOM 101 C ARG A 11 0.791 12.109 4.926 1.00 0.00 C ATOM 102 O ARG A 11 -0.132 11.690 4.227 1.00 0.00 O ATOM 103 CB ARG A 11 -0.783 12.167 6.869 1.00 0.00 C ATOM 104 CG ARG A 11 -1.991 12.566 6.038 1.00 0.00 C ATOM 105 CD ARG A 11 -3.249 12.651 6.888 1.00 0.00 C ATOM 106 NE ARG A 11 -4.447 12.842 6.076 1.00 0.00 N ATOM 107 CZ ARG A 11 -5.601 13.286 6.561 1.00 0.00 C ATOM 108 NH1 ARG A 11 -5.712 13.584 7.848 1.00 0.00 N ATOM 109 NH2 ARG A 11 -6.648 13.433 5.758 1.00 0.00 N ATOM 0 H ARG A 11 -0.106 14.546 5.585 1.00 0.00 H new ATOM 0 HA ARG A 11 1.354 12.377 6.971 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.737 11.080 6.930 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.913 12.538 7.886 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.805 13.530 5.564 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.139 11.840 5.238 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.351 11.739 7.476 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.154 13.476 7.594 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.395 12.622 5.081 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.910 13.473 8.468 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.599 13.925 8.218 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.567 13.205 4.767 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.534 13.774 6.132 1.00 0.00 H new ATOM 123 N PRO A 12 2.067 12.083 4.514 1.00 0.00 N ATOM 124 CA PRO A 12 2.467 11.555 3.206 1.00 0.00 C ATOM 125 C PRO A 12 2.304 10.041 3.118 1.00 0.00 C ATOM 126 O PRO A 12 2.162 9.485 2.029 1.00 0.00 O ATOM 127 CB PRO A 12 3.945 11.941 3.104 1.00 0.00 C ATOM 128 CG PRO A 12 4.403 12.062 4.517 1.00 0.00 C ATOM 129 CD PRO A 12 3.219 12.566 5.295 1.00 0.00 C ATOM 0 HA PRO A 12 1.852 11.954 2.400 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.516 11.184 2.566 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.073 12.879 2.565 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.741 11.100 4.901 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.244 12.751 4.597 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.209 12.172 6.311 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.223 13.653 5.374 1.00 0.00 H new ATOM 137 N TYR A 13 2.326 9.381 4.270 1.00 0.00 N ATOM 138 CA TYR A 13 2.183 7.931 4.322 1.00 0.00 C ATOM 139 C TYR A 13 0.785 7.537 4.789 1.00 0.00 C ATOM 140 O TYR A 13 0.531 7.408 5.986 1.00 0.00 O ATOM 141 CB TYR A 13 3.233 7.327 5.256 1.00 0.00 C ATOM 142 CG TYR A 13 4.629 7.860 5.024 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.316 7.575 3.850 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.260 8.648 5.978 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.591 8.060 3.634 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.535 9.138 5.769 1.00 0.00 C ATOM 147 CZ TYR A 13 7.196 8.841 4.596 1.00 0.00 C ATOM 148 OH TYR A 13 8.467 9.327 4.385 1.00 0.00 O ATOM 0 H TYR A 13 2.441 9.827 5.180 1.00 0.00 H new ATOM 0 HA TYR A 13 2.334 7.541 3.315 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.945 7.524 6.289 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.241 6.245 5.128 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.845 6.964 3.094 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.746 8.882 6.898 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.111 7.829 2.716 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.011 9.750 6.520 1.00 0.00 H new ATOM 0 HH TYR A 13 8.746 9.859 5.159 1.00 0.00 H new ATOM 158 N GLY A 14 -0.120 7.348 3.833 1.00 0.00 N ATOM 159 CA GLY A 14 -1.482 6.972 4.164 1.00 0.00 C ATOM 160 C GLY A 14 -1.864 5.620 3.594 1.00 0.00 C ATOM 161 O GLY A 14 -1.292 5.173 2.600 1.00 0.00 O ATOM 0 H GLY A 14 0.066 7.449 2.835 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.597 6.952 5.248 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.167 7.730 3.785 1.00 0.00 H new ATOM 165 N CYS A 15 -2.834 4.967 4.225 1.00 0.00 N ATOM 166 CA CYS A 15 -3.292 3.657 3.776 1.00 0.00 C ATOM 167 C CYS A 15 -4.786 3.681 3.464 1.00 0.00 C ATOM 168 O CYS A 15 -5.606 3.253 4.275 1.00 0.00 O ATOM 169 CB CYS A 15 -2.999 2.599 4.841 1.00 0.00 C ATOM 170 SG CYS A 15 -3.521 0.915 4.379 1.00 0.00 S ATOM 0 H CYS A 15 -3.318 5.323 5.049 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.752 3.404 2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.929 2.593 5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.500 2.882 5.767 1.00 0.00 H new ATOM 175 N ASN A 16 -5.130 4.184 2.283 1.00 0.00 N ATOM 176 CA ASN A 16 -6.525 4.263 1.864 1.00 0.00 C ATOM 177 C ASN A 16 -7.211 2.907 1.996 1.00 0.00 C ATOM 178 O ASN A 16 -8.390 2.828 2.341 1.00 0.00 O ATOM 179 CB ASN A 16 -6.617 4.755 0.418 1.00 0.00 C ATOM 180 CG ASN A 16 -6.095 6.170 0.254 1.00 0.00 C ATOM 181 OD1 ASN A 16 -5.102 6.552 0.873 1.00 0.00 O ATOM 182 ND2 ASN A 16 -6.765 6.954 -0.582 1.00 0.00 N ATOM 0 H ASN A 16 -4.463 4.543 1.600 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.035 4.972 2.516 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.050 4.084 -0.228 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.655 4.713 0.088 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.462 7.916 -0.733 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.583 6.594 -1.074 1.00 0.00 H new ATOM 189 N GLU A 17 -6.464 1.843 1.720 1.00 0.00 N ATOM 190 CA GLU A 17 -7.001 0.490 1.808 1.00 0.00 C ATOM 191 C GLU A 17 -7.945 0.356 3.000 1.00 0.00 C ATOM 192 O GLU A 17 -9.131 0.068 2.837 1.00 0.00 O ATOM 193 CB GLU A 17 -5.864 -0.527 1.927 1.00 0.00 C ATOM 194 CG GLU A 17 -5.093 -0.732 0.633 1.00 0.00 C ATOM 195 CD GLU A 17 -5.743 -1.756 -0.277 1.00 0.00 C ATOM 196 OE1 GLU A 17 -5.643 -2.964 0.021 1.00 0.00 O ATOM 197 OE2 GLU A 17 -6.352 -1.347 -1.289 1.00 0.00 O ATOM 0 H GLU A 17 -5.486 1.891 1.434 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.564 0.290 0.896 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.173 -0.198 2.703 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.275 -1.483 2.250 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.015 0.219 0.106 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.077 -1.051 0.866 1.00 0.00 H new ATOM 204 N CYS A 18 -7.409 0.566 4.197 1.00 0.00 N ATOM 205 CA CYS A 18 -8.201 0.468 5.418 1.00 0.00 C ATOM 206 C CYS A 18 -8.476 1.852 6.000 1.00 0.00 C ATOM 207 O CYS A 18 -9.596 2.153 6.410 1.00 0.00 O ATOM 208 CB CYS A 18 -7.479 -0.398 6.451 1.00 0.00 C ATOM 209 SG CYS A 18 -6.102 0.444 7.295 1.00 0.00 S ATOM 0 H CYS A 18 -6.429 0.805 4.348 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.154 0.003 5.167 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.200 -0.731 7.198 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.097 -1.291 5.957 1.00 0.00 H new ATOM 214 N GLY A 19 -7.445 2.690 6.032 1.00 0.00 N ATOM 215 CA GLY A 19 -7.595 4.031 6.566 1.00 0.00 C ATOM 216 C GLY A 19 -6.707 4.280 7.769 1.00 0.00 C ATOM 217 O GLY A 19 -7.196 4.454 8.885 1.00 0.00 O ATOM 0 H GLY A 19 -6.508 2.464 5.698 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.359 4.757 5.788 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.636 4.192 6.847 1.00 0.00 H new ATOM 221 N LYS A 20 -5.398 4.295 7.543 1.00 0.00 N ATOM 222 CA LYS A 20 -4.438 4.524 8.616 1.00 0.00 C ATOM 223 C LYS A 20 -3.147 5.127 8.073 1.00 0.00 C ATOM 224 O LYS A 20 -2.475 4.527 7.236 1.00 0.00 O ATOM 225 CB LYS A 20 -4.134 3.212 9.343 1.00 0.00 C ATOM 226 CG LYS A 20 -5.059 2.938 10.517 1.00 0.00 C ATOM 227 CD LYS A 20 -4.849 1.541 11.077 1.00 0.00 C ATOM 228 CE LYS A 20 -5.588 1.352 12.394 1.00 0.00 C ATOM 229 NZ LYS A 20 -5.615 -0.076 12.814 1.00 0.00 N ATOM 0 H LYS A 20 -4.977 4.151 6.625 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.879 5.230 9.320 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.207 2.388 8.633 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.104 3.234 9.700 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.883 3.675 11.300 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.095 3.052 10.199 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.196 0.802 10.355 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.784 1.364 11.227 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.108 1.950 13.169 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.609 1.721 12.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.127 -0.163 13.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.096 -0.643 12.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.641 -0.421 12.934 1.00 0.00 H new ATOM 243 N ASN A 21 -2.807 6.318 8.556 1.00 0.00 N ATOM 244 CA ASN A 21 -1.596 7.002 8.119 1.00 0.00 C ATOM 245 C ASN A 21 -0.474 6.827 9.138 1.00 0.00 C ATOM 246 O ASN A 21 -0.669 6.226 10.194 1.00 0.00 O ATOM 247 CB ASN A 21 -1.876 8.491 7.903 1.00 0.00 C ATOM 248 CG ASN A 21 -1.885 9.272 9.203 1.00 0.00 C ATOM 249 OD1 ASN A 21 -0.879 9.335 9.910 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.025 9.872 9.525 1.00 0.00 N ATOM 0 H ASN A 21 -3.353 6.829 9.250 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.278 6.558 7.176 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.120 8.907 7.237 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.838 8.608 7.405 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.091 10.412 10.388 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.834 9.793 8.909 1.00 0.00 H new ATOM 257 N PHE A 22 0.701 7.356 8.813 1.00 0.00 N ATOM 258 CA PHE A 22 1.855 7.258 9.699 1.00 0.00 C ATOM 259 C PHE A 22 2.832 8.402 9.449 1.00 0.00 C ATOM 260 O PHE A 22 2.682 9.164 8.494 1.00 0.00 O ATOM 261 CB PHE A 22 2.563 5.915 9.502 1.00 0.00 C ATOM 262 CG PHE A 22 1.679 4.728 9.759 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.439 4.294 11.053 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.088 4.047 8.707 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.627 3.201 11.292 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.275 2.954 8.940 1.00 0.00 C ATOM 267 CZ PHE A 22 0.043 2.531 10.234 1.00 0.00 C ATOM 0 H PHE A 22 0.879 7.857 7.943 1.00 0.00 H new ATOM 0 HA PHE A 22 1.499 7.326 10.727 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.944 5.860 8.482 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.425 5.867 10.167 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.891 4.815 11.884 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.265 4.374 7.693 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.449 2.871 12.305 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.178 2.431 8.111 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.594 1.678 10.419 1.00 0.00 H new ATOM 277 N GLY A 23 3.835 8.517 10.315 1.00 0.00 N ATOM 278 CA GLY A 23 4.822 9.571 10.171 1.00 0.00 C ATOM 279 C GLY A 23 6.086 9.093 9.486 1.00 0.00 C ATOM 280 O GLY A 23 6.712 9.838 8.733 1.00 0.00 O ATOM 0 H GLY A 23 3.981 7.899 11.113 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.391 10.392 9.599 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.073 9.966 11.155 1.00 0.00 H new ATOM 284 N ARG A 24 6.464 7.846 9.749 1.00 0.00 N ATOM 285 CA ARG A 24 7.663 7.269 9.154 1.00 0.00 C ATOM 286 C ARG A 24 7.320 6.477 7.896 1.00 0.00 C ATOM 287 O ARG A 24 6.265 5.847 7.815 1.00 0.00 O ATOM 288 CB ARG A 24 8.374 6.364 10.162 1.00 0.00 C ATOM 289 CG ARG A 24 8.965 7.114 11.344 1.00 0.00 C ATOM 290 CD ARG A 24 10.382 7.583 11.054 1.00 0.00 C ATOM 291 NE ARG A 24 10.794 8.664 11.945 1.00 0.00 N ATOM 292 CZ ARG A 24 11.979 9.262 11.877 1.00 0.00 C ATOM 293 NH1 ARG A 24 12.863 8.886 10.963 1.00 0.00 N ATOM 294 NH2 ARG A 24 12.281 10.238 12.723 1.00 0.00 N ATOM 0 H ARG A 24 5.957 7.216 10.370 1.00 0.00 H new ATOM 0 HA ARG A 24 8.329 8.086 8.877 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.668 5.620 10.531 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.170 5.822 9.652 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.338 7.973 11.582 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.967 6.468 12.222 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.070 6.744 11.159 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.447 7.921 10.020 1.00 0.00 H new ATOM 0 HE ARG A 24 10.136 8.977 12.659 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.634 8.136 10.310 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.772 9.346 10.913 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.603 10.531 13.427 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.191 10.696 12.670 1.00 0.00 H new ATOM 308 N HIS A 25 8.217 6.514 6.916 1.00 0.00 N ATOM 309 CA HIS A 25 8.009 5.800 5.662 1.00 0.00 C ATOM 310 C HIS A 25 7.928 4.295 5.900 1.00 0.00 C ATOM 311 O HIS A 25 6.999 3.633 5.438 1.00 0.00 O ATOM 312 CB HIS A 25 9.139 6.111 4.679 1.00 0.00 C ATOM 313 CG HIS A 25 9.142 5.228 3.470 1.00 0.00 C ATOM 314 ND1 HIS A 25 10.036 4.193 3.295 1.00 0.00 N ATOM 315 CD2 HIS A 25 8.351 5.229 2.371 1.00 0.00 C ATOM 316 CE1 HIS A 25 9.796 3.596 2.141 1.00 0.00 C ATOM 317 NE2 HIS A 25 8.778 4.206 1.561 1.00 0.00 N ATOM 0 H HIS A 25 9.095 7.031 6.966 1.00 0.00 H new ATOM 0 HA HIS A 25 7.063 6.135 5.236 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.056 7.150 4.360 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.095 6.011 5.194 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.536 5.908 2.169 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.339 2.753 1.740 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.375 3.957 0.658 1.00 0.00 H new ATOM 325 N SER A 26 8.906 3.761 6.625 1.00 0.00 N ATOM 326 CA SER A 26 8.947 2.334 6.921 1.00 0.00 C ATOM 327 C SER A 26 7.689 1.898 7.666 1.00 0.00 C ATOM 328 O SER A 26 6.953 1.025 7.206 1.00 0.00 O ATOM 329 CB SER A 26 10.188 2.000 7.752 1.00 0.00 C ATOM 330 OG SER A 26 11.373 2.371 7.070 1.00 0.00 O ATOM 0 H SER A 26 9.681 4.296 7.018 1.00 0.00 H new ATOM 0 HA SER A 26 8.995 1.792 5.976 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.138 2.518 8.710 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.208 0.932 7.968 1.00 0.00 H new ATOM 0 HG SER A 26 12.151 2.149 7.622 1.00 0.00 H new ATOM 336 N HIS A 27 7.450 2.512 8.820 1.00 0.00 N ATOM 337 CA HIS A 27 6.281 2.188 9.630 1.00 0.00 C ATOM 338 C HIS A 27 5.070 1.902 8.747 1.00 0.00 C ATOM 339 O HIS A 27 4.304 0.973 9.007 1.00 0.00 O ATOM 340 CB HIS A 27 5.966 3.335 10.591 1.00 0.00 C ATOM 341 CG HIS A 27 6.664 3.220 11.911 1.00 0.00 C ATOM 342 ND1 HIS A 27 6.998 4.312 12.684 1.00 0.00 N ATOM 343 CD2 HIS A 27 7.090 2.132 12.595 1.00 0.00 C ATOM 344 CE1 HIS A 27 7.600 3.901 13.786 1.00 0.00 C ATOM 345 NE2 HIS A 27 7.668 2.582 13.757 1.00 0.00 N ATOM 0 H HIS A 27 8.050 3.236 9.215 1.00 0.00 H new ATOM 0 HA HIS A 27 6.507 1.292 10.207 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.246 4.278 10.122 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.890 3.371 10.760 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.993 1.102 12.285 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.973 4.536 14.576 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.082 1.994 14.480 1.00 0.00 H new ATOM 353 N LEU A 28 4.902 2.706 7.703 1.00 0.00 N ATOM 354 CA LEU A 28 3.784 2.540 6.781 1.00 0.00 C ATOM 355 C LEU A 28 3.855 1.188 6.078 1.00 0.00 C ATOM 356 O LEU A 28 2.858 0.471 5.989 1.00 0.00 O ATOM 357 CB LEU A 28 3.778 3.667 5.747 1.00 0.00 C ATOM 358 CG LEU A 28 2.952 3.415 4.485 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.471 3.337 4.823 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.209 4.504 3.454 1.00 0.00 C ATOM 0 H LEU A 28 5.526 3.480 7.474 1.00 0.00 H new ATOM 0 HA LEU A 28 2.860 2.581 7.358 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.405 4.572 6.227 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.808 3.866 5.450 1.00 0.00 H new ATOM 0 HG LEU A 28 3.257 2.459 4.059 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.899 3.157 3.913 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.301 2.521 5.526 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.151 4.277 5.273 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.613 4.309 2.562 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.932 5.472 3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.266 4.512 3.189 1.00 0.00 H new ATOM 372 N ILE A 29 5.039 0.847 5.581 1.00 0.00 N ATOM 373 CA ILE A 29 5.240 -0.420 4.889 1.00 0.00 C ATOM 374 C ILE A 29 4.827 -1.597 5.765 1.00 0.00 C ATOM 375 O ILE A 29 4.259 -2.575 5.281 1.00 0.00 O ATOM 376 CB ILE A 29 6.709 -0.602 4.463 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.164 0.580 3.604 1.00 0.00 C ATOM 378 CG2 ILE A 29 6.883 -1.911 3.707 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.480 0.646 2.256 1.00 0.00 C ATOM 0 H ILE A 29 5.873 1.430 5.645 1.00 0.00 H new ATOM 0 HA ILE A 29 4.612 -0.396 3.998 1.00 0.00 H new ATOM 0 HB ILE A 29 7.330 -0.637 5.358 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.973 1.507 4.145 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.242 0.515 3.453 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.926 -2.025 3.413 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.594 -2.743 4.349 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.254 -1.904 2.817 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.851 1.508 1.702 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.692 -0.265 1.696 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.404 0.742 2.398 1.00 0.00 H new ATOM 391 N GLU A 30 5.116 -1.495 7.059 1.00 0.00 N ATOM 392 CA GLU A 30 4.773 -2.551 8.004 1.00 0.00 C ATOM 393 C GLU A 30 3.260 -2.668 8.164 1.00 0.00 C ATOM 394 O GLU A 30 2.695 -3.758 8.059 1.00 0.00 O ATOM 395 CB GLU A 30 5.421 -2.281 9.363 1.00 0.00 C ATOM 396 CG GLU A 30 4.946 -3.217 10.461 1.00 0.00 C ATOM 397 CD GLU A 30 5.873 -3.227 11.661 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.103 -3.154 11.462 1.00 0.00 O ATOM 399 OE2 GLU A 30 5.367 -3.308 12.800 1.00 0.00 O ATOM 0 H GLU A 30 5.587 -0.692 7.476 1.00 0.00 H new ATOM 0 HA GLU A 30 5.153 -3.493 7.609 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.503 -2.370 9.264 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.211 -1.253 9.658 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.947 -2.919 10.781 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.864 -4.228 10.061 1.00 0.00 H new ATOM 406 N HIS A 31 2.608 -1.538 8.419 1.00 0.00 N ATOM 407 CA HIS A 31 1.161 -1.513 8.594 1.00 0.00 C ATOM 408 C HIS A 31 0.461 -2.218 7.436 1.00 0.00 C ATOM 409 O HIS A 31 -0.711 -2.583 7.535 1.00 0.00 O ATOM 410 CB HIS A 31 0.664 -0.071 8.704 1.00 0.00 C ATOM 411 CG HIS A 31 -0.799 0.082 8.421 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.781 -0.305 9.307 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.444 0.585 7.342 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.968 -0.048 8.785 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.791 0.493 7.594 1.00 0.00 N ATOM 0 H HIS A 31 3.059 -0.628 8.509 1.00 0.00 H new ATOM 0 HA HIS A 31 0.922 -2.043 9.516 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.872 0.301 9.707 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.227 0.553 8.010 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.618 -0.724 10.222 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.985 0.984 6.450 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.921 -0.247 9.253 1.00 0.00 H new ATOM 423 N LEU A 32 1.187 -2.405 6.339 1.00 0.00 N ATOM 424 CA LEU A 32 0.636 -3.066 5.161 1.00 0.00 C ATOM 425 C LEU A 32 0.764 -4.581 5.276 1.00 0.00 C ATOM 426 O LEU A 32 -0.127 -5.324 4.864 1.00 0.00 O ATOM 427 CB LEU A 32 1.347 -2.577 3.898 1.00 0.00 C ATOM 428 CG LEU A 32 0.968 -1.177 3.413 1.00 0.00 C ATOM 429 CD1 LEU A 32 2.014 -0.645 2.447 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.406 -1.194 2.759 1.00 0.00 C ATOM 0 H LEU A 32 2.158 -2.108 6.241 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.422 -2.814 5.096 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.422 -2.598 4.079 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.145 -3.285 3.094 1.00 0.00 H new ATOM 0 HG LEU A 32 0.930 -0.512 4.276 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.727 0.352 2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.981 -0.595 2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.086 -1.310 1.586 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.660 -0.190 2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.395 -1.873 1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.149 -1.531 3.482 1.00 0.00 H new ATOM 442 N LYS A 33 1.878 -5.034 5.842 1.00 0.00 N ATOM 443 CA LYS A 33 2.124 -6.461 6.016 1.00 0.00 C ATOM 444 C LYS A 33 0.870 -7.171 6.517 1.00 0.00 C ATOM 445 O LYS A 33 0.393 -8.121 5.896 1.00 0.00 O ATOM 446 CB LYS A 33 3.277 -6.685 6.996 1.00 0.00 C ATOM 447 CG LYS A 33 4.634 -6.795 6.324 1.00 0.00 C ATOM 448 CD LYS A 33 5.339 -5.450 6.268 1.00 0.00 C ATOM 449 CE LYS A 33 6.342 -5.394 5.125 1.00 0.00 C ATOM 450 NZ LYS A 33 5.669 -5.403 3.796 1.00 0.00 N ATOM 0 H LYS A 33 2.626 -4.433 6.188 1.00 0.00 H new ATOM 0 HA LYS A 33 2.394 -6.879 5.046 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.300 -5.862 7.710 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.088 -7.595 7.565 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.253 -7.509 6.867 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.510 -7.184 5.313 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.602 -4.656 6.146 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.851 -5.267 7.212 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.949 -4.494 5.218 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.020 -6.245 5.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.301 -4.984 3.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.445 -6.382 3.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.791 -4.849 3.848 1.00 0.00 H new ATOM 464 N ARG A 34 0.342 -6.704 7.643 1.00 0.00 N ATOM 465 CA ARG A 34 -0.857 -7.295 8.228 1.00 0.00 C ATOM 466 C ARG A 34 -1.922 -7.531 7.161 1.00 0.00 C ATOM 467 O ARG A 34 -2.455 -8.634 7.035 1.00 0.00 O ATOM 468 CB ARG A 34 -1.413 -6.389 9.327 1.00 0.00 C ATOM 469 CG ARG A 34 -0.645 -6.476 10.636 1.00 0.00 C ATOM 470 CD ARG A 34 -1.490 -6.007 11.810 1.00 0.00 C ATOM 471 NE ARG A 34 -2.515 -6.982 12.171 1.00 0.00 N ATOM 472 CZ ARG A 34 -2.246 -8.167 12.708 1.00 0.00 C ATOM 473 NH1 ARG A 34 -0.990 -8.521 12.946 1.00 0.00 N ATOM 474 NH2 ARG A 34 -3.233 -9.001 13.010 1.00 0.00 N ATOM 0 H ARG A 34 0.725 -5.918 8.169 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.583 -8.256 8.663 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.400 -5.357 8.976 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.455 -6.651 9.509 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.326 -7.505 10.804 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.258 -5.869 10.570 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.846 -5.823 12.670 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.965 -5.058 11.559 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.491 -6.740 12.002 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.228 -7.883 12.717 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.786 -9.431 13.358 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.200 -8.733 12.830 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.024 -9.910 13.422 1.00 0.00 H new ATOM 488 N HIS A 35 -2.227 -6.488 6.395 1.00 0.00 N ATOM 489 CA HIS A 35 -3.228 -6.583 5.339 1.00 0.00 C ATOM 490 C HIS A 35 -2.951 -7.778 4.432 1.00 0.00 C ATOM 491 O HIS A 35 -3.744 -8.717 4.365 1.00 0.00 O ATOM 492 CB HIS A 35 -3.252 -5.296 4.513 1.00 0.00 C ATOM 493 CG HIS A 35 -3.557 -4.072 5.321 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.469 -4.060 6.355 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.063 -2.814 5.242 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.524 -2.847 6.876 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.680 -2.072 6.219 1.00 0.00 N ATOM 0 H HIS A 35 -1.796 -5.568 6.486 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.202 -6.724 5.808 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.285 -5.168 4.026 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.996 -5.395 3.723 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.016 -4.862 6.669 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.322 -2.460 4.541 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.152 -2.541 7.699 1.00 0.00 H new ATOM 505 N PHE A 36 -1.820 -7.736 3.735 1.00 0.00 N ATOM 506 CA PHE A 36 -1.439 -8.814 2.831 1.00 0.00 C ATOM 507 C PHE A 36 -1.676 -10.176 3.478 1.00 0.00 C ATOM 508 O PHE A 36 -2.234 -11.081 2.857 1.00 0.00 O ATOM 509 CB PHE A 36 0.032 -8.677 2.431 1.00 0.00 C ATOM 510 CG PHE A 36 0.374 -9.387 1.152 1.00 0.00 C ATOM 511 CD1 PHE A 36 0.365 -10.771 1.089 1.00 0.00 C ATOM 512 CD2 PHE A 36 0.705 -8.670 0.013 1.00 0.00 C ATOM 513 CE1 PHE A 36 0.679 -11.428 -0.086 1.00 0.00 C ATOM 514 CE2 PHE A 36 1.019 -9.321 -1.165 1.00 0.00 C ATOM 515 CZ PHE A 36 1.008 -10.702 -1.214 1.00 0.00 C ATOM 0 H PHE A 36 -1.152 -6.967 3.779 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.060 -8.742 1.938 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.275 -7.620 2.326 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.657 -9.070 3.233 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.110 -11.343 1.968 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.718 -7.591 0.046 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.667 -12.507 -0.122 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.273 -8.751 -2.046 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.256 -11.213 -2.133 1.00 0.00 H new ATOM 525 N ARG A 37 -1.248 -10.313 4.728 1.00 0.00 N ATOM 526 CA ARG A 37 -1.412 -11.564 5.459 1.00 0.00 C ATOM 527 C ARG A 37 -2.849 -11.725 5.945 1.00 0.00 C ATOM 528 O ARG A 37 -3.159 -11.440 7.101 1.00 0.00 O ATOM 529 CB ARG A 37 -0.451 -11.614 6.649 1.00 0.00 C ATOM 530 CG ARG A 37 1.010 -11.728 6.247 1.00 0.00 C ATOM 531 CD ARG A 37 1.922 -11.073 7.273 1.00 0.00 C ATOM 532 NE ARG A 37 2.002 -11.848 8.508 1.00 0.00 N ATOM 533 CZ ARG A 37 2.448 -11.354 9.658 1.00 0.00 C ATOM 534 NH1 ARG A 37 2.852 -10.094 9.730 1.00 0.00 N ATOM 535 NH2 ARG A 37 2.491 -12.122 10.739 1.00 0.00 N ATOM 0 H ARG A 37 -0.785 -9.573 5.256 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.182 -12.385 4.780 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.584 -10.715 7.251 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.713 -12.463 7.281 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.278 -12.779 6.139 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.159 -11.259 5.274 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.920 -10.960 6.851 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.555 -10.071 7.497 1.00 0.00 H new ATOM 0 HE ARG A 37 1.699 -12.822 8.487 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.821 -9.500 8.901 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.194 -9.718 10.614 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.182 -13.093 10.688 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.834 -11.742 11.621 1.00 0.00 H new ATOM 549 N GLU A 38 -3.722 -12.184 5.053 1.00 0.00 N ATOM 550 CA GLU A 38 -5.126 -12.382 5.391 1.00 0.00 C ATOM 551 C GLU A 38 -5.709 -13.566 4.625 1.00 0.00 C ATOM 552 O GLU A 38 -5.152 -14.005 3.619 1.00 0.00 O ATOM 553 CB GLU A 38 -5.931 -11.117 5.085 1.00 0.00 C ATOM 554 CG GLU A 38 -6.143 -10.875 3.600 1.00 0.00 C ATOM 555 CD GLU A 38 -6.928 -9.608 3.321 1.00 0.00 C ATOM 556 OE1 GLU A 38 -7.765 -9.232 4.168 1.00 0.00 O ATOM 557 OE2 GLU A 38 -6.705 -8.994 2.257 1.00 0.00 O ATOM 0 H GLU A 38 -3.481 -12.425 4.092 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.189 -12.595 6.458 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.902 -11.187 5.575 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.418 -10.257 5.515 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.174 -10.814 3.104 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.669 -11.726 3.169 1.00 0.00 H new ATOM 564 N LYS A 39 -6.834 -14.081 5.110 1.00 0.00 N ATOM 565 CA LYS A 39 -7.495 -15.214 4.473 1.00 0.00 C ATOM 566 C LYS A 39 -8.953 -14.890 4.163 1.00 0.00 C ATOM 567 O LYS A 39 -9.855 -15.275 4.906 1.00 0.00 O ATOM 568 CB LYS A 39 -7.415 -16.449 5.373 1.00 0.00 C ATOM 569 CG LYS A 39 -7.738 -17.747 4.654 1.00 0.00 C ATOM 570 CD LYS A 39 -6.991 -18.922 5.263 1.00 0.00 C ATOM 571 CE LYS A 39 -7.400 -20.237 4.616 1.00 0.00 C ATOM 572 NZ LYS A 39 -7.012 -21.409 5.450 1.00 0.00 N ATOM 0 H LYS A 39 -7.307 -13.731 5.943 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.981 -15.422 3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.412 -16.517 5.795 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.104 -16.325 6.208 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.811 -17.933 4.701 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -7.476 -17.655 3.600 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.918 -18.774 5.143 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.189 -18.965 6.334 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.479 -20.244 4.458 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.934 -20.319 3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.308 -22.286 4.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.980 -21.416 5.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.477 -21.344 6.378 1.00 0.00 H new ATOM 586 N SER A 40 -9.176 -14.181 3.061 1.00 0.00 N ATOM 587 CA SER A 40 -10.524 -13.804 2.655 1.00 0.00 C ATOM 588 C SER A 40 -10.612 -13.650 1.139 1.00 0.00 C ATOM 589 O SER A 40 -9.619 -13.351 0.476 1.00 0.00 O ATOM 590 CB SER A 40 -10.938 -12.498 3.336 1.00 0.00 C ATOM 591 OG SER A 40 -10.088 -11.431 2.953 1.00 0.00 O ATOM 0 H SER A 40 -8.440 -13.856 2.434 1.00 0.00 H new ATOM 0 HA SER A 40 -11.205 -14.598 2.963 1.00 0.00 H new ATOM 0 HB2 SER A 40 -11.968 -12.258 3.074 1.00 0.00 H new ATOM 0 HB3 SER A 40 -10.905 -12.622 4.418 1.00 0.00 H new ATOM 0 HG SER A 40 -10.375 -10.608 3.400 1.00 0.00 H new ATOM 597 N SER A 41 -11.808 -13.857 0.598 1.00 0.00 N ATOM 598 CA SER A 41 -12.027 -13.746 -0.839 1.00 0.00 C ATOM 599 C SER A 41 -13.505 -13.910 -1.178 1.00 0.00 C ATOM 600 O SER A 41 -14.177 -14.803 -0.663 1.00 0.00 O ATOM 601 CB SER A 41 -11.202 -14.797 -1.585 1.00 0.00 C ATOM 602 OG SER A 41 -9.895 -14.320 -1.857 1.00 0.00 O ATOM 0 H SER A 41 -12.641 -14.103 1.134 1.00 0.00 H new ATOM 0 HA SER A 41 -11.708 -12.753 -1.154 1.00 0.00 H new ATOM 0 HB2 SER A 41 -11.144 -15.708 -0.989 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.699 -15.058 -2.519 1.00 0.00 H new ATOM 0 HG SER A 41 -9.526 -13.900 -1.052 1.00 0.00 H new ATOM 608 N GLY A 42 -14.006 -13.039 -2.049 1.00 0.00 N ATOM 609 CA GLY A 42 -15.402 -13.103 -2.443 1.00 0.00 C ATOM 610 C GLY A 42 -15.632 -12.584 -3.848 1.00 0.00 C ATOM 611 O GLY A 42 -14.955 -11.666 -4.313 1.00 0.00 O ATOM 0 H GLY A 42 -13.470 -12.290 -2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -15.747 -14.135 -2.379 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -16.001 -12.522 -1.742 1.00 0.00 H new ATOM 615 N PRO A 43 -16.608 -13.178 -4.551 1.00 0.00 N ATOM 616 CA PRO A 43 -16.947 -12.787 -5.922 1.00 0.00 C ATOM 617 C PRO A 43 -17.604 -11.413 -5.987 1.00 0.00 C ATOM 618 O PRO A 43 -17.547 -10.735 -7.013 1.00 0.00 O ATOM 619 CB PRO A 43 -17.931 -13.872 -6.367 1.00 0.00 C ATOM 620 CG PRO A 43 -18.534 -14.378 -5.103 1.00 0.00 C ATOM 621 CD PRO A 43 -17.455 -14.278 -4.060 1.00 0.00 C ATOM 0 HA PRO A 43 -16.063 -12.709 -6.554 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -18.692 -13.467 -7.034 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -17.423 -14.669 -6.910 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -19.405 -13.786 -4.822 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -18.872 -15.408 -5.217 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -17.867 -14.059 -3.075 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -16.894 -15.208 -3.971 1.00 0.00 H new ATOM 629 N SER A 44 -18.227 -11.007 -4.886 1.00 0.00 N ATOM 630 CA SER A 44 -18.899 -9.714 -4.819 1.00 0.00 C ATOM 631 C SER A 44 -17.940 -8.629 -4.338 1.00 0.00 C ATOM 632 O SER A 44 -16.944 -8.915 -3.674 1.00 0.00 O ATOM 633 CB SER A 44 -20.109 -9.792 -3.887 1.00 0.00 C ATOM 634 OG SER A 44 -20.873 -8.599 -3.942 1.00 0.00 O ATOM 0 H SER A 44 -18.281 -11.555 -4.027 1.00 0.00 H new ATOM 0 HA SER A 44 -19.239 -9.456 -5.822 1.00 0.00 H new ATOM 0 HB2 SER A 44 -20.733 -10.641 -4.167 1.00 0.00 H new ATOM 0 HB3 SER A 44 -19.774 -9.966 -2.865 1.00 0.00 H new ATOM 0 HG SER A 44 -21.642 -8.675 -3.339 1.00 0.00 H new ATOM 640 N SER A 45 -18.250 -7.382 -4.678 1.00 0.00 N ATOM 641 CA SER A 45 -17.415 -6.253 -4.285 1.00 0.00 C ATOM 642 C SER A 45 -15.940 -6.645 -4.276 1.00 0.00 C ATOM 643 O SER A 45 -15.207 -6.323 -3.342 1.00 0.00 O ATOM 644 CB SER A 45 -17.827 -5.743 -2.902 1.00 0.00 C ATOM 645 OG SER A 45 -17.708 -6.764 -1.926 1.00 0.00 O ATOM 0 H SER A 45 -19.073 -7.128 -5.225 1.00 0.00 H new ATOM 0 HA SER A 45 -17.557 -5.457 -5.015 1.00 0.00 H new ATOM 0 HB2 SER A 45 -17.203 -4.894 -2.623 1.00 0.00 H new ATOM 0 HB3 SER A 45 -18.856 -5.385 -2.935 1.00 0.00 H new ATOM 0 HG SER A 45 -17.975 -6.413 -1.051 1.00 0.00 H new ATOM 651 N GLY A 46 -15.513 -7.342 -5.324 1.00 0.00 N ATOM 652 CA GLY A 46 -14.129 -7.767 -5.418 1.00 0.00 C ATOM 653 C GLY A 46 -13.905 -8.773 -6.530 1.00 0.00 C ATOM 654 O GLY A 46 -14.872 -9.179 -7.174 1.00 0.00 O ATOM 0 H GLY A 46 -16.101 -7.620 -6.110 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -13.496 -6.896 -5.587 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.822 -8.205 -4.469 1.00 0.00 H new TER 658 GLY A 46 HETATM 659 ZN ZN A 201 -4.134 -0.232 6.336 1.00 0.00 ZN