USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 293 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 36 CYS SG : rot 149:sc= 0.333 USER MOD Set 1.2: A 39 CYS SG : rot -66:sc= 0.588 USER MOD Set 1.3: A 44 HIS : no HD1:sc= 0.199 K(o=1,f=-1.1) USER MOD Set 1.4: A 49 CYS SG : rot -160:sc= -0.121 USER MOD Set 2.1: A 15 CYS SG : rot 19:sc= 0.24 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.885 X(o=1.3,f=1.3) USER MOD Set 2.3: A 18 CYS SG : rot -66:sc= 1.37 USER MOD Set 2.4: A 23 HIS : no HD1:sc= 0.87 K(o=1.3,f=-5.6!) USER MOD Set 2.5: A 27 ASN : amide:sc= -0.199 K(o=1.3,f=-0.75) USER MOD Set 2.6: A 28 CYS SG : rot 96:sc= -0.056 USER MOD Single : A 14 LYS NZ :NH3+ 177:sc= 0.635 (180deg=0.631) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 177:sc= 1.03 (180deg=1.02) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -165:sc= 1.27 (180deg=1.13) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl 169:sc= 0 (180deg=-0.101) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 -11.142 -8.181 -1.959 1.00 0.00 N ATOM 18 CA VAL A 13 -9.868 -7.500 -1.779 1.00 0.00 C ATOM 19 C VAL A 13 -9.704 -7.039 -0.333 1.00 0.00 C ATOM 20 O VAL A 13 -10.578 -7.262 0.498 1.00 0.00 O ATOM 21 CB VAL A 13 -9.841 -6.267 -2.703 1.00 0.00 C ATOM 22 CG1 VAL A 13 -9.629 -6.659 -4.161 1.00 0.00 C ATOM 23 CG2 VAL A 13 -11.121 -5.423 -2.598 1.00 0.00 C ATOM 0 HA VAL A 13 -9.056 -8.186 -2.021 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.999 -5.665 -2.361 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.616 -5.762 -4.781 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.679 -7.184 -4.262 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.440 -7.311 -4.484 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.049 -4.567 -3.269 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.982 -6.031 -2.876 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.242 -5.071 -1.574 1.00 0.00 H new ATOM 33 N LYS A 14 -8.558 -6.410 -0.051 1.00 0.00 N ATOM 34 CA LYS A 14 -8.200 -5.760 1.198 1.00 0.00 C ATOM 35 C LYS A 14 -7.367 -4.546 0.806 1.00 0.00 C ATOM 36 O LYS A 14 -6.204 -4.675 0.426 1.00 0.00 O ATOM 37 CB LYS A 14 -7.533 -6.667 2.253 1.00 0.00 C ATOM 38 CG LYS A 14 -7.338 -8.152 1.891 1.00 0.00 C ATOM 39 CD LYS A 14 -7.486 -9.056 3.125 1.00 0.00 C ATOM 40 CE LYS A 14 -8.960 -9.122 3.553 1.00 0.00 C ATOM 41 NZ LYS A 14 -9.208 -10.095 4.627 1.00 0.00 N ATOM 0 H LYS A 14 -7.811 -6.341 -0.742 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.103 -5.466 1.732 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.555 -6.247 2.489 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.129 -6.618 3.164 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.068 -8.443 1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.351 -8.294 1.451 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.119 -10.057 2.899 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.878 -8.671 3.943 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.280 -8.134 3.885 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.571 -9.381 2.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.209 -10.056 4.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.979 -11.051 4.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.611 -9.866 5.447 1.00 0.00 H new ATOM 55 N CYS A 15 -8.012 -3.376 0.838 1.00 0.00 N ATOM 56 CA CYS A 15 -7.468 -2.102 0.406 1.00 0.00 C ATOM 57 C CYS A 15 -6.094 -1.820 1.021 1.00 0.00 C ATOM 58 O CYS A 15 -5.957 -1.850 2.239 1.00 0.00 O ATOM 59 CB CYS A 15 -8.479 -1.027 0.803 1.00 0.00 C ATOM 60 SG CYS A 15 -7.991 0.662 0.423 1.00 0.00 S ATOM 0 H CYS A 15 -8.969 -3.296 1.182 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.311 -2.113 -0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.424 -1.237 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.663 -1.102 1.875 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.050 0.650 -0.474 1.00 0.00 H new ATOM 65 N PHE A 16 -5.084 -1.519 0.194 1.00 0.00 N ATOM 66 CA PHE A 16 -3.764 -1.128 0.669 1.00 0.00 C ATOM 67 C PHE A 16 -3.853 0.108 1.567 1.00 0.00 C ATOM 68 O PHE A 16 -3.240 0.164 2.631 1.00 0.00 O ATOM 69 CB PHE A 16 -2.864 -0.775 -0.521 1.00 0.00 C ATOM 70 CG PHE A 16 -2.514 -1.893 -1.480 1.00 0.00 C ATOM 71 CD1 PHE A 16 -1.679 -2.953 -1.076 1.00 0.00 C ATOM 72 CD2 PHE A 16 -2.945 -1.822 -2.816 1.00 0.00 C ATOM 73 CE1 PHE A 16 -1.183 -3.862 -2.030 1.00 0.00 C ATOM 74 CE2 PHE A 16 -2.373 -2.668 -3.776 1.00 0.00 C ATOM 75 CZ PHE A 16 -1.502 -3.694 -3.389 1.00 0.00 C ATOM 0 H PHE A 16 -5.166 -1.542 -0.822 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.353 -1.967 1.231 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.351 0.017 -1.089 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.934 -0.362 -0.130 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.419 -3.069 -0.034 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.713 -1.119 -3.101 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.559 -4.687 -1.719 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.606 -2.528 -4.821 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.077 -4.353 -4.131 1.00 0.00 H new ATOM 85 N ASN A 17 -4.624 1.099 1.109 1.00 0.00 N ATOM 86 CA ASN A 17 -4.759 2.403 1.731 1.00 0.00 C ATOM 87 C ASN A 17 -5.514 2.420 3.071 1.00 0.00 C ATOM 88 O ASN A 17 -5.310 3.352 3.844 1.00 0.00 O ATOM 89 CB ASN A 17 -5.391 3.352 0.699 1.00 0.00 C ATOM 90 CG ASN A 17 -5.381 4.803 1.166 1.00 0.00 C ATOM 91 OD1 ASN A 17 -4.480 5.216 1.892 1.00 0.00 O ATOM 92 ND2 ASN A 17 -6.374 5.584 0.737 1.00 0.00 N ATOM 0 H ASN A 17 -5.188 1.003 0.264 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.761 2.737 2.013 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.850 3.272 -0.244 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.418 3.042 0.505 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.405 6.566 1.011 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.102 5.199 0.135 1.00 0.00 H new ATOM 99 N CYS A 18 -6.389 1.444 3.365 1.00 0.00 N ATOM 100 CA CYS A 18 -7.206 1.490 4.586 1.00 0.00 C ATOM 101 C CYS A 18 -7.465 0.119 5.233 1.00 0.00 C ATOM 102 O CYS A 18 -7.877 0.074 6.390 1.00 0.00 O ATOM 103 CB CYS A 18 -8.520 2.231 4.319 1.00 0.00 C ATOM 104 SG CYS A 18 -9.834 1.240 3.565 1.00 0.00 S ATOM 0 H CYS A 18 -6.547 0.623 2.781 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.616 2.041 5.319 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.888 2.633 5.263 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.312 3.081 3.670 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.484 0.899 2.360 1.00 0.00 H new ATOM 109 N GLY A 19 -7.263 -0.989 4.507 1.00 0.00 N ATOM 110 CA GLY A 19 -7.410 -2.352 5.011 1.00 0.00 C ATOM 111 C GLY A 19 -8.772 -2.944 4.663 1.00 0.00 C ATOM 112 O GLY A 19 -8.860 -4.127 4.339 1.00 0.00 O ATOM 0 H GLY A 19 -6.985 -0.956 3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.624 -2.980 4.593 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.279 -2.355 6.093 1.00 0.00 H new ATOM 116 N LYS A 20 -9.828 -2.127 4.738 1.00 0.00 N ATOM 117 CA LYS A 20 -11.203 -2.572 4.540 1.00 0.00 C ATOM 118 C LYS A 20 -11.396 -3.178 3.150 1.00 0.00 C ATOM 119 O LYS A 20 -10.803 -2.716 2.173 1.00 0.00 O ATOM 120 CB LYS A 20 -12.187 -1.420 4.773 1.00 0.00 C ATOM 121 CG LYS A 20 -12.157 -0.959 6.234 1.00 0.00 C ATOM 122 CD LYS A 20 -13.240 0.082 6.553 1.00 0.00 C ATOM 123 CE LYS A 20 -12.988 1.424 5.857 1.00 0.00 C ATOM 124 NZ LYS A 20 -13.970 2.439 6.285 1.00 0.00 N ATOM 0 H LYS A 20 -9.747 -1.130 4.940 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.409 -3.351 5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.936 -0.585 4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.195 -1.739 4.509 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.287 -1.823 6.885 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.177 -0.537 6.457 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.212 -0.305 6.248 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.283 0.238 7.631 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.980 1.771 6.084 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.044 1.293 4.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.776 3.337 5.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.929 2.116 6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.898 2.580 7.313 1.00 0.00 H new ATOM 138 N GLU A 21 -12.225 -4.227 3.084 1.00 0.00 N ATOM 139 CA GLU A 21 -12.469 -4.990 1.875 1.00 0.00 C ATOM 140 C GLU A 21 -13.466 -4.276 0.966 1.00 0.00 C ATOM 141 O GLU A 21 -13.749 -3.089 1.130 1.00 0.00 O ATOM 142 CB GLU A 21 -12.958 -6.402 2.237 1.00 0.00 C ATOM 143 CG GLU A 21 -12.046 -7.082 3.267 1.00 0.00 C ATOM 144 CD GLU A 21 -12.278 -8.589 3.397 1.00 0.00 C ATOM 145 OE1 GLU A 21 -12.808 -9.190 2.436 1.00 0.00 O ATOM 146 OE2 GLU A 21 -11.881 -9.132 4.454 1.00 0.00 O ATOM 0 H GLU A 21 -12.750 -4.568 3.890 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.533 -5.078 1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.972 -6.344 2.634 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.003 -7.012 1.335 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -11.006 -6.906 2.990 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -12.200 -6.615 4.240 1.00 0.00 H new ATOM 153 N GLY A 22 -13.985 -5.023 -0.011 1.00 0.00 N ATOM 154 CA GLY A 22 -14.916 -4.542 -1.021 1.00 0.00 C ATOM 155 C GLY A 22 -14.204 -3.744 -2.116 1.00 0.00 C ATOM 156 O GLY A 22 -14.391 -4.019 -3.300 1.00 0.00 O ATOM 0 H GLY A 22 -13.758 -6.011 -0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -15.436 -5.389 -1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.673 -3.916 -0.549 1.00 0.00 H new ATOM 160 N HIS A 23 -13.405 -2.748 -1.712 1.00 0.00 N ATOM 161 CA HIS A 23 -12.725 -1.808 -2.583 1.00 0.00 C ATOM 162 C HIS A 23 -11.204 -1.883 -2.444 1.00 0.00 C ATOM 163 O HIS A 23 -10.678 -2.532 -1.541 1.00 0.00 O ATOM 164 CB HIS A 23 -13.184 -0.397 -2.227 1.00 0.00 C ATOM 165 CG HIS A 23 -12.898 0.022 -0.809 1.00 0.00 C ATOM 166 ND1 HIS A 23 -13.735 -0.244 0.264 1.00 0.00 N ATOM 167 CD2 HIS A 23 -11.812 0.662 -0.268 1.00 0.00 C ATOM 168 CE1 HIS A 23 -13.115 0.207 1.369 1.00 0.00 C ATOM 169 NE2 HIS A 23 -11.939 0.788 1.111 1.00 0.00 N ATOM 0 H HIS A 23 -13.213 -2.576 -0.725 1.00 0.00 H new ATOM 0 HA HIS A 23 -12.976 -2.062 -3.613 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.701 0.308 -2.904 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -14.257 -0.324 -2.403 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.968 1.021 -0.839 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.525 0.110 2.363 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.290 1.220 1.768 1.00 0.00 H new ATOM 177 N THR A 24 -10.514 -1.162 -3.337 1.00 0.00 N ATOM 178 CA THR A 24 -9.066 -1.057 -3.403 1.00 0.00 C ATOM 179 C THR A 24 -8.625 0.388 -3.161 1.00 0.00 C ATOM 180 O THR A 24 -9.443 1.276 -2.917 1.00 0.00 O ATOM 181 CB THR A 24 -8.594 -1.568 -4.772 1.00 0.00 C ATOM 182 OG1 THR A 24 -9.150 -0.785 -5.809 1.00 0.00 O ATOM 183 CG2 THR A 24 -9.007 -3.018 -4.964 1.00 0.00 C ATOM 0 H THR A 24 -10.978 -0.615 -4.062 1.00 0.00 H new ATOM 0 HA THR A 24 -8.612 -1.668 -2.623 1.00 0.00 H new ATOM 0 HB THR A 24 -7.507 -1.493 -4.807 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.839 -1.121 -6.675 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.666 -3.367 -5.939 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.559 -3.631 -4.182 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.093 -3.097 -4.910 1.00 0.00 H new ATOM 191 N ALA A 25 -7.307 0.601 -3.231 1.00 0.00 N ATOM 192 CA ALA A 25 -6.619 1.869 -3.034 1.00 0.00 C ATOM 193 C ALA A 25 -7.258 3.030 -3.806 1.00 0.00 C ATOM 194 O ALA A 25 -7.461 4.105 -3.245 1.00 0.00 O ATOM 195 CB ALA A 25 -5.157 1.659 -3.436 1.00 0.00 C ATOM 0 H ALA A 25 -6.658 -0.157 -3.440 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.696 2.161 -1.987 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.606 2.590 -3.302 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.716 0.883 -2.811 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.107 1.355 -4.482 1.00 0.00 H new ATOM 201 N ARG A 26 -7.581 2.808 -5.086 1.00 0.00 N ATOM 202 CA ARG A 26 -8.198 3.794 -5.964 1.00 0.00 C ATOM 203 C ARG A 26 -9.576 4.246 -5.474 1.00 0.00 C ATOM 204 O ARG A 26 -9.783 5.446 -5.296 1.00 0.00 O ATOM 205 CB ARG A 26 -8.225 3.286 -7.414 1.00 0.00 C ATOM 206 CG ARG A 26 -8.616 1.813 -7.585 1.00 0.00 C ATOM 207 CD ARG A 26 -8.732 1.453 -9.067 1.00 0.00 C ATOM 208 NE ARG A 26 -8.629 -0.001 -9.257 1.00 0.00 N ATOM 209 CZ ARG A 26 -7.480 -0.698 -9.275 1.00 0.00 C ATOM 210 NH1 ARG A 26 -6.292 -0.089 -9.140 1.00 0.00 N ATOM 211 NH2 ARG A 26 -7.525 -2.026 -9.424 1.00 0.00 N ATOM 0 H ARG A 26 -7.414 1.913 -5.546 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.576 4.689 -5.938 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.924 3.899 -7.983 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.239 3.436 -7.853 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.871 1.176 -7.108 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.565 1.623 -7.084 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.684 1.810 -9.460 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.946 1.955 -9.631 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.497 -0.521 -9.385 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.248 0.923 -9.021 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.433 -0.638 -9.157 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.424 -2.498 -9.522 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.660 -2.567 -9.439 1.00 0.00 H new ATOM 225 N ASN A 27 -10.509 3.312 -5.244 1.00 0.00 N ATOM 226 CA ASN A 27 -11.843 3.635 -4.746 1.00 0.00 C ATOM 227 C ASN A 27 -11.766 4.399 -3.426 1.00 0.00 C ATOM 228 O ASN A 27 -12.493 5.370 -3.236 1.00 0.00 O ATOM 229 CB ASN A 27 -12.656 2.360 -4.498 1.00 0.00 C ATOM 230 CG ASN A 27 -13.929 2.657 -3.699 1.00 0.00 C ATOM 231 OD1 ASN A 27 -13.958 2.497 -2.481 1.00 0.00 O ATOM 232 ND2 ASN A 27 -14.978 3.118 -4.378 1.00 0.00 N ATOM 0 H ASN A 27 -10.356 2.316 -5.399 1.00 0.00 H new ATOM 0 HA ASN A 27 -12.324 4.249 -5.507 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -12.921 1.904 -5.452 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -12.046 1.636 -3.958 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -15.841 3.351 -3.887 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -14.918 3.238 -5.389 1.00 0.00 H new ATOM 239 N CYS A 28 -10.919 3.899 -2.519 1.00 0.00 N ATOM 240 CA CYS A 28 -10.753 4.370 -1.154 1.00 0.00 C ATOM 241 C CYS A 28 -10.943 5.876 -0.994 1.00 0.00 C ATOM 242 O CYS A 28 -10.076 6.653 -1.392 1.00 0.00 O ATOM 243 CB CYS A 28 -9.384 3.955 -0.616 1.00 0.00 C ATOM 244 SG CYS A 28 -9.325 3.942 1.185 1.00 0.00 S ATOM 0 H CYS A 28 -10.303 3.115 -2.736 1.00 0.00 H new ATOM 0 HA CYS A 28 -11.545 3.898 -0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.135 2.962 -0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.625 4.639 -0.996 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.554 2.738 1.618 1.00 0.00 H new ATOM 249 N ARG A 29 -12.066 6.278 -0.386 1.00 0.00 N ATOM 250 CA ARG A 29 -12.341 7.669 -0.062 1.00 0.00 C ATOM 251 C ARG A 29 -11.639 8.018 1.253 1.00 0.00 C ATOM 252 O ARG A 29 -12.277 8.372 2.243 1.00 0.00 O ATOM 253 CB ARG A 29 -13.855 7.925 -0.024 1.00 0.00 C ATOM 254 CG ARG A 29 -14.493 7.668 -1.399 1.00 0.00 C ATOM 255 CD ARG A 29 -15.912 8.243 -1.483 1.00 0.00 C ATOM 256 NE ARG A 29 -16.818 7.613 -0.516 1.00 0.00 N ATOM 257 CZ ARG A 29 -18.104 7.955 -0.333 1.00 0.00 C ATOM 258 NH1 ARG A 29 -18.662 8.932 -1.061 1.00 0.00 N ATOM 259 NH2 ARG A 29 -18.835 7.311 0.588 1.00 0.00 N ATOM 0 H ARG A 29 -12.809 5.638 -0.106 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.945 8.327 -0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -14.318 7.279 0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -14.046 8.953 0.283 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.873 8.114 -2.177 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.523 6.596 -1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.879 9.317 -1.302 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.302 8.101 -2.491 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.443 6.859 0.060 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -18.109 9.424 -1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -19.640 9.183 -0.913 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -18.414 6.567 1.144 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -19.812 7.565 0.733 1.00 0.00 H new ATOM 273 N ALA A 30 -10.308 7.896 1.238 1.00 0.00 N ATOM 274 CA ALA A 30 -9.394 8.263 2.305 1.00 0.00 C ATOM 275 C ALA A 30 -8.110 8.755 1.631 1.00 0.00 C ATOM 276 O ALA A 30 -7.849 8.371 0.488 1.00 0.00 O ATOM 277 CB ALA A 30 -9.114 7.069 3.228 1.00 0.00 C ATOM 0 H ALA A 30 -9.818 7.515 0.428 1.00 0.00 H new ATOM 0 HA ALA A 30 -9.824 9.042 2.935 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.427 7.373 4.018 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -10.048 6.726 3.672 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.668 6.259 2.650 1.00 0.00 H new ATOM 283 N PRO A 31 -7.304 9.592 2.305 1.00 0.00 N ATOM 284 CA PRO A 31 -6.046 10.090 1.768 1.00 0.00 C ATOM 285 C PRO A 31 -5.170 8.909 1.353 1.00 0.00 C ATOM 286 O PRO A 31 -5.014 7.977 2.139 1.00 0.00 O ATOM 287 CB PRO A 31 -5.402 10.902 2.899 1.00 0.00 C ATOM 288 CG PRO A 31 -6.587 11.288 3.782 1.00 0.00 C ATOM 289 CD PRO A 31 -7.500 10.071 3.661 1.00 0.00 C ATOM 0 HA PRO A 31 -6.183 10.711 0.883 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.668 10.313 3.448 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.883 11.781 2.517 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.283 11.466 4.814 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.075 12.198 3.432 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.238 9.306 4.392 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.541 10.339 3.839 1.00 0.00 H new ATOM 297 N ARG A 32 -4.634 8.927 0.126 1.00 0.00 N ATOM 298 CA ARG A 32 -3.867 7.809 -0.401 1.00 0.00 C ATOM 299 C ARG A 32 -2.396 7.993 -0.033 1.00 0.00 C ATOM 300 O ARG A 32 -1.901 9.112 0.104 1.00 0.00 O ATOM 301 CB ARG A 32 -4.144 7.517 -1.886 1.00 0.00 C ATOM 302 CG ARG A 32 -4.121 8.719 -2.831 1.00 0.00 C ATOM 303 CD ARG A 32 -5.452 9.498 -2.896 1.00 0.00 C ATOM 304 NE ARG A 32 -6.370 8.992 -3.929 1.00 0.00 N ATOM 305 CZ ARG A 32 -7.367 8.103 -3.786 1.00 0.00 C ATOM 306 NH1 ARG A 32 -7.645 7.549 -2.596 1.00 0.00 N ATOM 307 NH2 ARG A 32 -8.106 7.782 -4.858 1.00 0.00 N ATOM 0 H ARG A 32 -4.723 9.713 -0.518 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.204 6.888 0.076 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.407 6.794 -2.235 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.121 7.040 -1.964 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.330 9.399 -2.516 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.865 8.374 -3.833 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.944 9.446 -1.925 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.241 10.550 -3.090 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.232 9.362 -4.870 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.094 7.801 -1.775 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.407 6.876 -2.512 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.907 8.211 -5.762 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.867 7.109 -4.770 1.00 0.00 H new ATOM 321 N LYS A 33 -1.709 6.860 0.122 1.00 0.00 N ATOM 322 CA LYS A 33 -0.350 6.750 0.597 1.00 0.00 C ATOM 323 C LYS A 33 0.613 6.840 -0.586 1.00 0.00 C ATOM 324 O LYS A 33 0.419 6.172 -1.599 1.00 0.00 O ATOM 325 CB LYS A 33 -0.297 5.378 1.286 1.00 0.00 C ATOM 326 CG LYS A 33 0.608 5.264 2.506 1.00 0.00 C ATOM 327 CD LYS A 33 2.098 5.179 2.170 1.00 0.00 C ATOM 328 CE LYS A 33 2.885 4.909 3.457 1.00 0.00 C ATOM 329 NZ LYS A 33 4.301 4.618 3.173 1.00 0.00 N ATOM 0 H LYS A 33 -2.118 5.951 -0.095 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.060 7.545 1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.309 5.108 1.586 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.026 4.640 0.552 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.440 6.126 3.152 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.323 4.379 3.075 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.276 4.384 1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.434 6.109 1.711 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.815 5.775 4.116 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.439 4.068 3.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.815 4.490 4.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.370 3.748 2.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.719 5.410 2.644 1.00 0.00 H new ATOM 343 N LYS A 34 1.647 7.676 -0.443 1.00 0.00 N ATOM 344 CA LYS A 34 2.606 7.979 -1.496 1.00 0.00 C ATOM 345 C LYS A 34 3.756 6.976 -1.438 1.00 0.00 C ATOM 346 O LYS A 34 4.117 6.383 -2.453 1.00 0.00 O ATOM 347 CB LYS A 34 3.156 9.399 -1.305 1.00 0.00 C ATOM 348 CG LYS A 34 2.076 10.480 -1.428 1.00 0.00 C ATOM 349 CD LYS A 34 2.721 11.860 -1.251 1.00 0.00 C ATOM 350 CE LYS A 34 1.674 12.972 -1.345 1.00 0.00 C ATOM 351 NZ LYS A 34 2.284 14.303 -1.177 1.00 0.00 N ATOM 0 H LYS A 34 1.839 8.168 0.429 1.00 0.00 H new ATOM 0 HA LYS A 34 2.111 7.913 -2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.626 9.472 -0.324 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.934 9.584 -2.046 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.589 10.415 -2.401 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.304 10.327 -0.674 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.223 11.909 -0.285 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.484 12.009 -2.015 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.172 12.920 -2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.911 12.821 -0.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.547 15.034 -1.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.742 14.360 -0.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.994 14.456 -1.921 1.00 0.00 H new ATOM 365 N GLY A 35 4.322 6.787 -0.242 1.00 0.00 N ATOM 366 CA GLY A 35 5.440 5.893 -0.007 1.00 0.00 C ATOM 367 C GLY A 35 5.056 4.417 -0.120 1.00 0.00 C ATOM 368 O GLY A 35 3.965 4.071 -0.571 1.00 0.00 O ATOM 0 H GLY A 35 4.003 7.265 0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.231 6.113 -0.723 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.847 6.082 0.986 1.00 0.00 H new ATOM 372 N CYS A 36 5.975 3.550 0.318 1.00 0.00 N ATOM 373 CA CYS A 36 5.854 2.107 0.208 1.00 0.00 C ATOM 374 C CYS A 36 4.711 1.577 1.069 1.00 0.00 C ATOM 375 O CYS A 36 4.699 1.812 2.276 1.00 0.00 O ATOM 376 CB CYS A 36 7.172 1.475 0.643 1.00 0.00 C ATOM 377 SG CYS A 36 7.321 -0.289 0.350 1.00 0.00 S ATOM 0 H CYS A 36 6.841 3.847 0.768 1.00 0.00 H new ATOM 0 HA CYS A 36 5.632 1.848 -0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.986 1.981 0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.309 1.661 1.708 1.00 0.00 H new ATOM 0 HG CYS A 36 8.564 -0.586 0.111 1.00 0.00 H new ATOM 382 N TRP A 37 3.769 0.852 0.459 1.00 0.00 N ATOM 383 CA TRP A 37 2.656 0.228 1.125 1.00 0.00 C ATOM 384 C TRP A 37 3.130 -0.914 2.029 1.00 0.00 C ATOM 385 O TRP A 37 2.824 -0.908 3.221 1.00 0.00 O ATOM 386 CB TRP A 37 1.711 -0.260 0.021 1.00 0.00 C ATOM 387 CG TRP A 37 0.776 0.723 -0.618 1.00 0.00 C ATOM 388 CD1 TRP A 37 0.389 1.895 -0.083 1.00 0.00 C ATOM 389 CD2 TRP A 37 0.102 0.646 -1.911 1.00 0.00 C ATOM 390 NE1 TRP A 37 -0.489 2.542 -0.924 1.00 0.00 N ATOM 391 CE2 TRP A 37 -0.697 1.817 -2.077 1.00 0.00 C ATOM 392 CE3 TRP A 37 0.075 -0.295 -2.960 1.00 0.00 C ATOM 393 CZ2 TRP A 37 -1.483 2.042 -3.216 1.00 0.00 C ATOM 394 CZ3 TRP A 37 -0.670 -0.057 -4.130 1.00 0.00 C ATOM 395 CH2 TRP A 37 -1.460 1.097 -4.256 1.00 0.00 C ATOM 0 H TRP A 37 3.774 0.686 -0.547 1.00 0.00 H new ATOM 0 HA TRP A 37 2.139 0.927 1.782 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.323 -0.694 -0.769 1.00 0.00 H new ATOM 0 HB3 TRP A 37 1.108 -1.067 0.436 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.720 2.275 0.872 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -0.928 3.440 -0.720 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.635 -1.213 -2.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -2.096 2.928 -3.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.634 -0.770 -4.940 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -2.047 1.258 -5.148 1.00 0.00 H new ATOM 406 N LYS A 38 3.868 -1.888 1.479 1.00 0.00 N ATOM 407 CA LYS A 38 4.276 -3.074 2.224 1.00 0.00 C ATOM 408 C LYS A 38 5.292 -2.725 3.311 1.00 0.00 C ATOM 409 O LYS A 38 4.975 -2.799 4.496 1.00 0.00 O ATOM 410 CB LYS A 38 4.796 -4.159 1.266 1.00 0.00 C ATOM 411 CG LYS A 38 5.178 -5.475 1.965 1.00 0.00 C ATOM 412 CD LYS A 38 3.966 -6.165 2.615 1.00 0.00 C ATOM 413 CE LYS A 38 4.311 -7.556 3.165 1.00 0.00 C ATOM 414 NZ LYS A 38 5.250 -7.477 4.298 1.00 0.00 N ATOM 0 H LYS A 38 4.194 -1.871 0.513 1.00 0.00 H new ATOM 0 HA LYS A 38 3.402 -3.480 2.734 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.032 -4.365 0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.667 -3.774 0.735 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.632 -6.150 1.240 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.931 -5.274 2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.587 -5.541 3.424 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.166 -6.256 1.881 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.398 -8.058 3.484 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.748 -8.163 2.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.460 -8.436 4.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.131 -7.020 3.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.823 -6.919 5.065 1.00 0.00 H new ATOM 428 N CYS A 39 6.522 -2.379 2.909 1.00 0.00 N ATOM 429 CA CYS A 39 7.603 -2.132 3.865 1.00 0.00 C ATOM 430 C CYS A 39 7.371 -0.876 4.717 1.00 0.00 C ATOM 431 O CYS A 39 7.870 -0.822 5.838 1.00 0.00 O ATOM 432 CB CYS A 39 9.000 -2.175 3.229 1.00 0.00 C ATOM 433 SG CYS A 39 9.834 -0.602 2.860 1.00 0.00 S ATOM 0 H CYS A 39 6.790 -2.265 1.932 1.00 0.00 H new ATOM 0 HA CYS A 39 7.576 -2.973 4.558 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.649 -2.747 3.893 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.923 -2.736 2.298 1.00 0.00 H new ATOM 0 HG CYS A 39 9.176 0.032 1.935 1.00 0.00 H new ATOM 438 N GLY A 40 6.639 0.127 4.205 1.00 0.00 N ATOM 439 CA GLY A 40 6.266 1.310 4.973 1.00 0.00 C ATOM 440 C GLY A 40 7.112 2.530 4.615 1.00 0.00 C ATOM 441 O GLY A 40 6.581 3.634 4.513 1.00 0.00 O ATOM 0 H GLY A 40 6.293 0.133 3.246 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.214 1.537 4.797 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.373 1.097 6.037 1.00 0.00 H new ATOM 445 N LYS A 41 8.424 2.333 4.442 1.00 0.00 N ATOM 446 CA LYS A 41 9.378 3.411 4.203 1.00 0.00 C ATOM 447 C LYS A 41 9.048 4.157 2.912 1.00 0.00 C ATOM 448 O LYS A 41 8.858 3.538 1.868 1.00 0.00 O ATOM 449 CB LYS A 41 10.801 2.861 4.112 1.00 0.00 C ATOM 450 CG LYS A 41 11.313 2.295 5.438 1.00 0.00 C ATOM 451 CD LYS A 41 12.713 1.696 5.259 1.00 0.00 C ATOM 452 CE LYS A 41 13.245 1.160 6.592 1.00 0.00 C ATOM 453 NZ LYS A 41 14.606 0.611 6.450 1.00 0.00 N ATOM 0 H LYS A 41 8.854 1.408 4.465 1.00 0.00 H new ATOM 0 HA LYS A 41 9.309 4.102 5.043 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.834 2.079 3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.470 3.655 3.780 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.341 3.083 6.190 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.627 1.530 5.803 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.679 0.891 4.525 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.392 2.454 4.869 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.250 1.961 7.331 1.00 0.00 H new ATOM 0 HE3 LYS A 41 12.576 0.385 6.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.837 0.036 7.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.654 0.017 5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 15.288 1.392 6.367 1.00 0.00 H new ATOM 467 N GLU A 42 8.991 5.487 2.987 1.00 0.00 N ATOM 468 CA GLU A 42 8.622 6.333 1.861 1.00 0.00 C ATOM 469 C GLU A 42 9.834 6.693 1.003 1.00 0.00 C ATOM 470 O GLU A 42 10.915 6.127 1.169 1.00 0.00 O ATOM 471 CB GLU A 42 7.815 7.547 2.344 1.00 0.00 C ATOM 472 CG GLU A 42 8.610 8.524 3.214 1.00 0.00 C ATOM 473 CD GLU A 42 7.727 9.706 3.601 1.00 0.00 C ATOM 474 OE1 GLU A 42 7.050 9.590 4.646 1.00 0.00 O ATOM 475 OE2 GLU A 42 7.728 10.692 2.833 1.00 0.00 O ATOM 0 H GLU A 42 9.202 6.007 3.839 1.00 0.00 H new ATOM 0 HA GLU A 42 7.965 5.772 1.197 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.430 8.082 1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.952 7.194 2.909 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.970 8.018 4.110 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.488 8.876 2.673 1.00 0.00 H new ATOM 482 N GLY A 43 9.627 7.596 0.038 1.00 0.00 N ATOM 483 CA GLY A 43 10.627 7.979 -0.948 1.00 0.00 C ATOM 484 C GLY A 43 10.535 7.068 -2.173 1.00 0.00 C ATOM 485 O GLY A 43 10.686 7.530 -3.302 1.00 0.00 O ATOM 0 H GLY A 43 8.740 8.087 -0.076 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.477 9.017 -1.245 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.623 7.914 -0.511 1.00 0.00 H new ATOM 489 N HIS A 44 10.274 5.779 -1.930 1.00 0.00 N ATOM 490 CA HIS A 44 10.096 4.735 -2.926 1.00 0.00 C ATOM 491 C HIS A 44 8.729 4.075 -2.719 1.00 0.00 C ATOM 492 O HIS A 44 8.211 4.060 -1.601 1.00 0.00 O ATOM 493 CB HIS A 44 11.238 3.723 -2.778 1.00 0.00 C ATOM 494 CG HIS A 44 11.234 2.992 -1.459 1.00 0.00 C ATOM 495 ND1 HIS A 44 11.891 3.467 -0.334 1.00 0.00 N ATOM 496 CD2 HIS A 44 10.640 1.820 -1.060 1.00 0.00 C ATOM 497 CE1 HIS A 44 11.690 2.577 0.653 1.00 0.00 C ATOM 498 NE2 HIS A 44 10.930 1.543 0.274 1.00 0.00 N ATOM 0 H HIS A 44 10.177 5.424 -0.979 1.00 0.00 H new ATOM 0 HA HIS A 44 10.123 5.145 -3.935 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.173 2.995 -3.587 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.189 4.243 -2.892 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.029 1.196 -1.696 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.099 2.685 1.647 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.633 0.741 0.830 1.00 0.00 H new ATOM 506 N GLN A 45 8.155 3.522 -3.793 1.00 0.00 N ATOM 507 CA GLN A 45 6.879 2.819 -3.771 1.00 0.00 C ATOM 508 C GLN A 45 7.117 1.346 -3.431 1.00 0.00 C ATOM 509 O GLN A 45 8.254 0.885 -3.407 1.00 0.00 O ATOM 510 CB GLN A 45 6.201 2.933 -5.147 1.00 0.00 C ATOM 511 CG GLN A 45 5.909 4.385 -5.552 1.00 0.00 C ATOM 512 CD GLN A 45 5.538 4.479 -7.031 1.00 0.00 C ATOM 513 OE1 GLN A 45 6.297 5.022 -7.831 1.00 0.00 O ATOM 514 NE2 GLN A 45 4.375 3.945 -7.407 1.00 0.00 N ATOM 0 H GLN A 45 8.579 3.555 -4.720 1.00 0.00 H new ATOM 0 HA GLN A 45 6.231 3.265 -3.016 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.840 2.473 -5.900 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.268 2.370 -5.134 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.095 4.779 -4.944 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.784 5.004 -5.353 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.770 3.502 -6.716 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.091 3.980 -8.386 1.00 0.00 H new ATOM 523 N MET A 46 6.041 0.596 -3.180 1.00 0.00 N ATOM 524 CA MET A 46 6.095 -0.842 -2.948 1.00 0.00 C ATOM 525 C MET A 46 6.608 -1.563 -4.197 1.00 0.00 C ATOM 526 O MET A 46 7.338 -2.545 -4.082 1.00 0.00 O ATOM 527 CB MET A 46 4.729 -1.305 -2.443 1.00 0.00 C ATOM 528 CG MET A 46 4.656 -2.780 -2.051 1.00 0.00 C ATOM 529 SD MET A 46 2.965 -3.419 -1.895 1.00 0.00 S ATOM 530 CE MET A 46 2.511 -3.561 -3.644 1.00 0.00 C ATOM 0 H MET A 46 5.097 0.980 -3.132 1.00 0.00 H new ATOM 0 HA MET A 46 6.814 -1.099 -2.170 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.453 -0.700 -1.579 1.00 0.00 H new ATOM 0 HB3 MET A 46 3.987 -1.112 -3.218 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.189 -3.370 -2.796 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.175 -2.920 -1.103 1.00 0.00 H new ATOM 0 HE1 MET A 46 1.579 -4.120 -3.734 1.00 0.00 H new ATOM 0 HE2 MET A 46 2.379 -2.565 -4.068 1.00 0.00 H new ATOM 0 HE3 MET A 46 3.301 -4.084 -4.184 1.00 0.00 H new ATOM 540 N LYS A 47 6.261 -1.046 -5.380 1.00 0.00 N ATOM 541 CA LYS A 47 6.763 -1.531 -6.659 1.00 0.00 C ATOM 542 C LYS A 47 8.291 -1.413 -6.701 1.00 0.00 C ATOM 543 O LYS A 47 8.981 -2.373 -7.038 1.00 0.00 O ATOM 544 CB LYS A 47 6.147 -0.699 -7.791 1.00 0.00 C ATOM 545 CG LYS A 47 4.682 -1.058 -8.055 1.00 0.00 C ATOM 546 CD LYS A 47 4.584 -2.322 -8.923 1.00 0.00 C ATOM 547 CE LYS A 47 3.134 -2.645 -9.286 1.00 0.00 C ATOM 548 NZ LYS A 47 2.358 -3.115 -8.125 1.00 0.00 N ATOM 0 H LYS A 47 5.611 -0.265 -5.472 1.00 0.00 H new ATOM 0 HA LYS A 47 6.487 -2.578 -6.783 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.218 0.359 -7.540 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.724 -0.849 -8.703 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.165 -1.219 -7.109 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.183 -0.228 -8.554 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.166 -2.184 -9.834 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.023 -3.165 -8.389 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.659 -1.756 -9.702 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.118 -3.408 -10.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.382 -3.321 -8.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.794 -3.978 -7.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.349 -2.378 -7.392 1.00 0.00 H new ATOM 562 N ASP A 48 8.804 -0.227 -6.357 1.00 0.00 N ATOM 563 CA ASP A 48 10.218 0.122 -6.400 1.00 0.00 C ATOM 564 C ASP A 48 11.031 -0.671 -5.372 1.00 0.00 C ATOM 565 O ASP A 48 12.131 -1.133 -5.666 1.00 0.00 O ATOM 566 CB ASP A 48 10.359 1.615 -6.083 1.00 0.00 C ATOM 567 CG ASP A 48 9.560 2.537 -7.000 1.00 0.00 C ATOM 568 OD1 ASP A 48 9.362 2.166 -8.176 1.00 0.00 O ATOM 569 OD2 ASP A 48 9.158 3.606 -6.491 1.00 0.00 O ATOM 0 H ASP A 48 8.219 0.542 -6.029 1.00 0.00 H new ATOM 0 HA ASP A 48 10.599 -0.115 -7.393 1.00 0.00 H new ATOM 0 HB2 ASP A 48 10.044 1.786 -5.054 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.413 1.888 -6.143 1.00 0.00 H new ATOM 574 N CYS A 49 10.473 -0.770 -4.160 1.00 0.00 N ATOM 575 CA CYS A 49 11.028 -1.354 -2.947 1.00 0.00 C ATOM 576 C CYS A 49 11.992 -2.523 -3.158 1.00 0.00 C ATOM 577 O CYS A 49 11.673 -3.494 -3.839 1.00 0.00 O ATOM 578 CB CYS A 49 9.878 -1.823 -2.057 1.00 0.00 C ATOM 579 SG CYS A 49 10.308 -2.218 -0.354 1.00 0.00 S ATOM 0 H CYS A 49 9.534 -0.408 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 49 11.622 -0.563 -2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.113 -1.047 -2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.430 -2.706 -2.512 1.00 0.00 H new ATOM 0 HG CYS A 49 9.388 -2.978 0.161 1.00 0.00 H new ATOM 584 N THR A 50 13.151 -2.419 -2.505 1.00 0.00 N ATOM 585 CA THR A 50 14.198 -3.431 -2.438 1.00 0.00 C ATOM 586 C THR A 50 14.337 -3.966 -1.004 1.00 0.00 C ATOM 587 O THR A 50 15.108 -4.894 -0.771 1.00 0.00 O ATOM 588 CB THR A 50 15.517 -2.804 -2.906 1.00 0.00 C ATOM 589 OG1 THR A 50 15.822 -1.679 -2.104 1.00 0.00 O ATOM 590 CG2 THR A 50 15.425 -2.365 -4.369 1.00 0.00 C ATOM 0 H THR A 50 13.394 -1.578 -1.981 1.00 0.00 H new ATOM 0 HA THR A 50 13.940 -4.270 -3.085 1.00 0.00 H new ATOM 0 HB THR A 50 16.302 -3.554 -2.812 1.00 0.00 H new ATOM 0 HG1 THR A 50 16.666 -1.282 -2.405 1.00 0.00 H new ATOM 0 HG21 THR A 50 16.373 -1.924 -4.677 1.00 0.00 H new ATOM 0 HG22 THR A 50 15.207 -3.230 -4.995 1.00 0.00 H new ATOM 0 HG23 THR A 50 14.629 -1.628 -4.478 1.00 0.00 H new ATOM 598 N GLU A 51 13.601 -3.376 -0.050 1.00 0.00 N ATOM 599 CA GLU A 51 13.686 -3.680 1.371 1.00 0.00 C ATOM 600 C GLU A 51 13.054 -5.041 1.668 1.00 0.00 C ATOM 601 O GLU A 51 13.761 -6.036 1.806 1.00 0.00 O ATOM 602 CB GLU A 51 12.989 -2.567 2.168 1.00 0.00 C ATOM 603 CG GLU A 51 13.749 -1.238 2.146 1.00 0.00 C ATOM 604 CD GLU A 51 14.941 -1.264 3.094 1.00 0.00 C ATOM 605 OE1 GLU A 51 14.689 -1.169 4.314 1.00 0.00 O ATOM 606 OE2 GLU A 51 16.077 -1.373 2.587 1.00 0.00 O ATOM 0 H GLU A 51 12.912 -2.654 -0.261 1.00 0.00 H new ATOM 0 HA GLU A 51 14.733 -3.729 1.669 1.00 0.00 H new ATOM 0 HB2 GLU A 51 11.989 -2.412 1.763 1.00 0.00 H new ATOM 0 HB3 GLU A 51 12.868 -2.891 3.202 1.00 0.00 H new ATOM 0 HG2 GLU A 51 14.093 -1.030 1.133 1.00 0.00 H new ATOM 0 HG3 GLU A 51 13.076 -0.428 2.427 1.00 0.00 H new