USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 274 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 29 TYR OH : rot -175:sc= 1.05 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 167:sc= 1.24 (180deg=0) USER MOD Single : A 5 ASN :FLIP amide:sc= 0 F(o=-2.8!,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.0914 X(o=-0.091,f=-0.00052) USER MOD Single : A 16 HIS : no HD1:sc= -0.252 K(o=-0.25,f=-2.4!) USER MOD Single : A 17 ASN : amide:sc= -2.35! C(o=-2.3!,f=-3.1!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -34:sc= 0.281 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 165:sc= -0.0501 (180deg=-0.336) USER MOD Single : A 32 LYS NZ :NH3+ 165:sc= -0.0487 (180deg=-0.331) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.661 -2.641 5.659 1.00 0.87 N ATOM 11 CA PHE A 2 1.801 -3.792 5.461 1.00 0.62 C ATOM 12 C PHE A 2 2.220 -4.584 4.227 1.00 0.61 C ATOM 13 O PHE A 2 1.450 -5.383 3.695 1.00 1.03 O ATOM 14 CB PHE A 2 0.342 -3.351 5.347 1.00 0.60 C ATOM 15 CG PHE A 2 -0.143 -2.617 6.563 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.396 -3.299 7.740 1.00 0.81 C ATOM 17 CD2 PHE A 2 -0.341 -1.247 6.532 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.837 -2.629 8.863 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.783 -0.572 7.653 1.00 1.03 C ATOM 20 CZ PHE A 2 -1.030 -1.265 8.819 1.00 1.06 C ATOM 0 HA PHE A 2 1.902 -4.445 6.328 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.229 -2.710 4.473 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.285 -4.227 5.183 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.247 -4.368 7.780 1.00 0.81 H new ATOM 0 HD2 PHE A 2 -0.148 -0.700 5.621 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -1.031 -3.173 9.776 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.935 0.497 7.616 1.00 1.03 H new ATOM 0 HZ PHE A 2 -1.374 -0.739 9.697 1.00 1.06 H new ATOM 30 N GLY A 3 3.451 -4.364 3.788 1.00 0.70 N ATOM 31 CA GLY A 3 3.971 -5.062 2.634 1.00 0.68 C ATOM 32 C GLY A 3 5.014 -4.246 1.903 1.00 0.62 C ATOM 33 O GLY A 3 5.961 -4.793 1.340 1.00 0.93 O ATOM 0 H GLY A 3 4.103 -3.707 4.217 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.407 -6.010 2.949 1.00 0.68 H new ATOM 0 HA3 GLY A 3 3.153 -5.298 1.954 1.00 0.68 H new ATOM 37 N CYS A 4 4.843 -2.934 1.920 1.00 0.67 N ATOM 38 CA CYS A 4 5.760 -2.036 1.239 1.00 0.67 C ATOM 39 C CYS A 4 6.931 -1.680 2.150 1.00 0.63 C ATOM 40 O CYS A 4 6.743 -1.399 3.335 1.00 0.99 O ATOM 41 CB CYS A 4 5.024 -0.771 0.809 1.00 0.92 C ATOM 42 SG CYS A 4 5.921 0.229 -0.413 1.00 1.42 S ATOM 0 H CYS A 4 4.074 -2.466 2.400 1.00 0.67 H new ATOM 0 HA CYS A 4 6.151 -2.538 0.354 1.00 0.67 H new ATOM 0 HB2 CYS A 4 4.056 -1.050 0.394 1.00 0.92 H new ATOM 0 HB3 CYS A 4 4.829 -0.160 1.690 1.00 0.92 H new ATOM 47 N ASN A 5 8.142 -1.712 1.605 1.00 0.63 N ATOM 48 CA ASN A 5 9.343 -1.433 2.396 1.00 0.68 C ATOM 49 C ASN A 5 10.124 -0.254 1.826 1.00 0.67 C ATOM 50 O ASN A 5 11.183 0.107 2.344 1.00 0.87 O ATOM 51 CB ASN A 5 10.255 -2.664 2.460 1.00 0.85 C ATOM 52 CG ASN A 5 9.847 -3.678 3.520 1.00 1.03 C ATOM 53 OD1 ASN A 5 8.565 -3.738 3.846 1.00 1.57 O flip ATOM 54 ND2 ASN A 5 10.688 -4.399 4.052 1.00 0.92 N flip ATOM 0 H ASN A 5 8.322 -1.927 0.624 1.00 0.63 H new ATOM 0 HA ASN A 5 9.012 -1.179 3.403 1.00 0.68 H new ATOM 0 HB2 ASN A 5 10.259 -3.153 1.486 1.00 0.85 H new ATOM 0 HB3 ASN A 5 11.276 -2.338 2.657 1.00 0.85 H new ATOM 0 HD21 ASN A 5 11.668 -4.328 3.778 1.00 0.92 H new ATOM 0 HD22 ASN A 5 10.406 -5.069 4.768 1.00 0.92 H new ATOM 61 N GLY A 6 9.606 0.344 0.763 1.00 0.64 N ATOM 62 CA GLY A 6 10.304 1.433 0.115 1.00 0.77 C ATOM 63 C GLY A 6 10.332 1.263 -1.385 1.00 0.55 C ATOM 64 O GLY A 6 9.865 0.252 -1.890 1.00 0.55 O ATOM 0 H GLY A 6 8.713 0.093 0.338 1.00 0.64 H new ATOM 0 HA2 GLY A 6 9.819 2.377 0.366 1.00 0.77 H new ATOM 0 HA3 GLY A 6 11.324 1.488 0.494 1.00 0.77 H new ATOM 68 N PRO A 7 10.887 2.234 -2.122 1.00 0.72 N ATOM 69 CA PRO A 7 10.948 2.195 -3.591 1.00 0.81 C ATOM 70 C PRO A 7 11.660 0.951 -4.114 1.00 0.78 C ATOM 71 O PRO A 7 11.368 0.459 -5.206 1.00 0.97 O ATOM 72 CB PRO A 7 11.735 3.458 -3.964 1.00 1.07 C ATOM 73 CG PRO A 7 12.370 3.927 -2.698 1.00 1.06 C ATOM 74 CD PRO A 7 11.485 3.457 -1.581 1.00 1.03 C ATOM 0 HA PRO A 7 9.951 2.158 -4.030 1.00 0.81 H new ATOM 0 HB2 PRO A 7 12.487 3.241 -4.722 1.00 1.07 H new ATOM 0 HB3 PRO A 7 11.076 4.222 -4.378 1.00 1.07 H new ATOM 0 HG2 PRO A 7 13.376 3.520 -2.594 1.00 1.06 H new ATOM 0 HG3 PRO A 7 12.463 5.013 -2.689 1.00 1.06 H new ATOM 0 HD2 PRO A 7 12.054 3.260 -0.672 1.00 1.03 H new ATOM 0 HD3 PRO A 7 10.727 4.198 -1.328 1.00 1.03 H new ATOM 82 N TRP A 8 12.590 0.444 -3.319 1.00 0.77 N ATOM 83 CA TRP A 8 13.326 -0.767 -3.662 1.00 0.98 C ATOM 84 C TRP A 8 12.413 -1.989 -3.597 1.00 0.88 C ATOM 85 O TRP A 8 12.624 -2.979 -4.295 1.00 1.10 O ATOM 86 CB TRP A 8 14.513 -0.950 -2.707 1.00 1.25 C ATOM 87 CG TRP A 8 14.112 -1.239 -1.286 1.00 1.34 C ATOM 88 CD1 TRP A 8 13.420 -0.419 -0.443 1.00 1.33 C ATOM 89 CD2 TRP A 8 14.388 -2.432 -0.543 1.00 2.11 C ATOM 90 NE1 TRP A 8 13.244 -1.028 0.772 1.00 1.96 N ATOM 91 CE2 TRP A 8 13.831 -2.263 0.739 1.00 2.56 C ATOM 92 CE3 TRP A 8 15.050 -3.626 -0.835 1.00 2.70 C ATOM 93 CZ2 TRP A 8 13.917 -3.242 1.723 1.00 3.57 C ATOM 94 CZ3 TRP A 8 15.135 -4.598 0.143 1.00 3.69 C ATOM 95 CH2 TRP A 8 14.571 -4.401 1.409 1.00 4.12 C ATOM 0 H TRP A 8 12.856 0.855 -2.424 1.00 0.77 H new ATOM 0 HA TRP A 8 13.699 -0.666 -4.681 1.00 0.98 H new ATOM 0 HB2 TRP A 8 15.138 -1.766 -3.071 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.124 -0.048 -2.726 1.00 1.25 H new ATOM 0 HD1 TRP A 8 13.062 0.568 -0.697 1.00 1.33 H new ATOM 0 HE1 TRP A 8 12.755 -0.626 1.571 1.00 1.96 H new ATOM 0 HE3 TRP A 8 15.488 -3.787 -1.809 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 13.483 -3.092 2.700 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 15.645 -5.525 -0.073 1.00 3.69 H new ATOM 0 HH2 TRP A 8 14.654 -5.180 2.152 1.00 4.12 H new ATOM 106 N ASN A 9 11.385 -1.897 -2.767 1.00 0.66 N ATOM 107 CA ASN A 9 10.495 -3.015 -2.514 1.00 0.70 C ATOM 108 C ASN A 9 9.073 -2.501 -2.308 1.00 0.61 C ATOM 109 O ASN A 9 8.561 -2.457 -1.182 1.00 0.83 O ATOM 110 CB ASN A 9 10.982 -3.792 -1.284 1.00 0.88 C ATOM 111 CG ASN A 9 10.210 -5.079 -1.046 1.00 1.11 C ATOM 112 OD1 ASN A 9 10.561 -6.130 -1.581 1.00 1.60 O ATOM 113 ND2 ASN A 9 9.165 -5.012 -0.237 1.00 1.30 N ATOM 0 H ASN A 9 11.147 -1.049 -2.253 1.00 0.66 H new ATOM 0 HA ASN A 9 10.496 -3.690 -3.370 1.00 0.70 H new ATOM 0 HB2 ASN A 9 12.039 -4.027 -1.406 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.896 -3.156 -0.403 1.00 0.88 H new ATOM 0 HD21 ASN A 9 8.619 -5.851 -0.038 1.00 1.30 H new ATOM 0 HD22 ASN A 9 8.905 -4.122 0.188 1.00 1.30 H new ATOM 120 N GLU A 10 8.463 -2.064 -3.398 1.00 0.63 N ATOM 121 CA GLU A 10 7.110 -1.536 -3.362 1.00 0.64 C ATOM 122 C GLU A 10 6.098 -2.637 -3.621 1.00 0.55 C ATOM 123 O GLU A 10 5.992 -3.152 -4.737 1.00 1.21 O ATOM 124 CB GLU A 10 6.933 -0.416 -4.391 1.00 0.89 C ATOM 125 CG GLU A 10 7.696 0.851 -4.049 1.00 0.69 C ATOM 126 CD GLU A 10 7.586 1.908 -5.126 1.00 1.11 C ATOM 127 OE1 GLU A 10 8.539 2.049 -5.922 1.00 1.62 O ATOM 128 OE2 GLU A 10 6.550 2.602 -5.192 1.00 1.55 O ATOM 0 H GLU A 10 8.888 -2.065 -4.325 1.00 0.63 H new ATOM 0 HA GLU A 10 6.939 -1.126 -2.367 1.00 0.64 H new ATOM 0 HB2 GLU A 10 7.261 -0.775 -5.366 1.00 0.89 H new ATOM 0 HB3 GLU A 10 5.873 -0.179 -4.479 1.00 0.89 H new ATOM 0 HG2 GLU A 10 7.319 1.255 -3.110 1.00 0.69 H new ATOM 0 HG3 GLU A 10 8.746 0.606 -3.892 1.00 0.69 H new ATOM 135 N ASP A 11 5.372 -3.005 -2.583 1.00 0.55 N ATOM 136 CA ASP A 11 4.319 -3.995 -2.700 1.00 0.50 C ATOM 137 C ASP A 11 2.962 -3.322 -2.612 1.00 0.53 C ATOM 138 O ASP A 11 2.264 -3.424 -1.600 1.00 1.03 O ATOM 139 CB ASP A 11 4.455 -5.072 -1.622 1.00 0.65 C ATOM 140 CG ASP A 11 5.485 -6.123 -1.979 1.00 1.13 C ATOM 141 OD1 ASP A 11 6.693 -5.816 -1.923 1.00 1.78 O ATOM 142 OD2 ASP A 11 5.099 -7.264 -2.305 1.00 1.49 O ATOM 0 H ASP A 11 5.494 -2.630 -1.642 1.00 0.55 H new ATOM 0 HA ASP A 11 4.410 -4.481 -3.671 1.00 0.50 H new ATOM 0 HB2 ASP A 11 4.731 -4.603 -0.678 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.489 -5.552 -1.469 1.00 0.65 H new ATOM 147 N ASP A 12 2.600 -2.631 -3.687 1.00 0.60 N ATOM 148 CA ASP A 12 1.340 -1.898 -3.751 1.00 0.64 C ATOM 149 C ASP A 12 0.165 -2.848 -3.585 1.00 0.51 C ATOM 150 O ASP A 12 -0.889 -2.460 -3.088 1.00 0.51 O ATOM 151 CB ASP A 12 1.203 -1.153 -5.084 1.00 0.85 C ATOM 152 CG ASP A 12 2.334 -0.180 -5.349 1.00 1.58 C ATOM 153 OD1 ASP A 12 3.288 -0.548 -6.066 1.00 2.40 O ATOM 154 OD2 ASP A 12 2.287 0.949 -4.813 1.00 1.76 O ATOM 0 H ASP A 12 3.166 -2.563 -4.533 1.00 0.60 H new ATOM 0 HA ASP A 12 1.339 -1.171 -2.939 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.161 -1.880 -5.895 1.00 0.85 H new ATOM 0 HB3 ASP A 12 0.258 -0.611 -5.093 1.00 0.85 H new ATOM 159 N LEU A 13 0.359 -4.096 -3.996 1.00 0.47 N ATOM 160 CA LEU A 13 -0.666 -5.113 -3.874 1.00 0.44 C ATOM 161 C LEU A 13 -0.999 -5.341 -2.404 1.00 0.34 C ATOM 162 O LEU A 13 -2.165 -5.381 -2.024 1.00 0.31 O ATOM 163 CB LEU A 13 -0.175 -6.414 -4.505 1.00 0.52 C ATOM 164 CG LEU A 13 -1.230 -7.227 -5.270 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.486 -7.419 -4.444 1.00 0.95 C ATOM 166 CD2 LEU A 13 -1.562 -6.556 -6.592 1.00 0.98 C ATOM 0 H LEU A 13 1.227 -4.425 -4.420 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.565 -4.780 -4.392 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.641 -6.179 -5.189 1.00 0.52 H new ATOM 0 HB3 LEU A 13 0.240 -7.043 -3.718 1.00 0.52 H new ATOM 0 HG LEU A 13 -0.809 -8.212 -5.472 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.212 -7.998 -5.015 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.239 -7.951 -3.525 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -2.911 -6.446 -4.197 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.311 -7.145 -7.121 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -1.953 -5.556 -6.404 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -0.660 -6.485 -7.200 1.00 0.98 H new ATOM 178 N ARG A 14 0.036 -5.486 -1.587 1.00 0.35 N ATOM 179 CA ARG A 14 -0.133 -5.633 -0.145 1.00 0.36 C ATOM 180 C ARG A 14 -0.897 -4.457 0.439 1.00 0.33 C ATOM 181 O ARG A 14 -1.845 -4.636 1.202 1.00 0.37 O ATOM 182 CB ARG A 14 1.222 -5.755 0.548 1.00 0.46 C ATOM 183 CG ARG A 14 1.843 -7.134 0.427 1.00 0.77 C ATOM 184 CD ARG A 14 0.985 -8.175 1.126 1.00 1.03 C ATOM 185 NE ARG A 14 0.747 -7.826 2.527 1.00 1.93 N ATOM 186 CZ ARG A 14 0.012 -8.551 3.368 1.00 2.94 C ATOM 187 NH1 ARG A 14 -0.569 -9.671 2.961 1.00 3.20 N ATOM 188 NH2 ARG A 14 -0.145 -8.148 4.620 1.00 4.04 N ATOM 0 H ARG A 14 1.007 -5.505 -1.899 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.706 -6.544 0.027 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.905 -5.019 0.124 1.00 0.46 H new ATOM 0 HB3 ARG A 14 1.105 -5.510 1.604 1.00 0.46 H new ATOM 0 HG2 ARG A 14 1.956 -7.396 -0.625 1.00 0.77 H new ATOM 0 HG3 ARG A 14 2.842 -7.127 0.863 1.00 0.77 H new ATOM 0 HD2 ARG A 14 0.031 -8.269 0.607 1.00 1.03 H new ATOM 0 HD3 ARG A 14 1.475 -9.147 1.071 1.00 1.03 H new ATOM 0 HE ARG A 14 1.173 -6.970 2.883 1.00 1.93 H new ATOM 0 HH11 ARG A 14 -0.455 -9.984 1.997 1.00 3.20 H new ATOM 0 HH12 ARG A 14 -1.130 -10.220 3.612 1.00 3.20 H new ATOM 0 HH21 ARG A 14 0.296 -7.285 4.937 1.00 4.04 H new ATOM 0 HH22 ARG A 14 -0.707 -8.701 5.267 1.00 4.04 H new ATOM 202 N CYS A 15 -0.467 -3.257 0.082 1.00 0.34 N ATOM 203 CA CYS A 15 -1.149 -2.047 0.479 1.00 0.37 C ATOM 204 C CYS A 15 -2.613 -2.091 0.034 1.00 0.27 C ATOM 205 O CYS A 15 -3.522 -1.806 0.814 1.00 0.28 O ATOM 206 CB CYS A 15 -0.430 -0.853 -0.139 1.00 0.50 C ATOM 207 SG CYS A 15 1.368 -0.813 0.182 1.00 1.47 S ATOM 0 H CYS A 15 0.363 -3.100 -0.490 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.135 -1.954 1.565 1.00 0.37 H new ATOM 0 HB2 CYS A 15 -0.595 -0.862 -1.216 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.877 0.064 0.245 1.00 0.50 H new ATOM 212 N HIS A 16 -2.828 -2.478 -1.220 1.00 0.26 N ATOM 213 CA HIS A 16 -4.168 -2.642 -1.773 1.00 0.25 C ATOM 214 C HIS A 16 -4.982 -3.638 -0.946 1.00 0.23 C ATOM 215 O HIS A 16 -6.099 -3.337 -0.533 1.00 0.26 O ATOM 216 CB HIS A 16 -4.076 -3.102 -3.238 1.00 0.33 C ATOM 217 CG HIS A 16 -5.386 -3.511 -3.845 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.385 -2.618 -4.164 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.865 -4.737 -4.165 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.423 -3.277 -4.644 1.00 0.83 C ATOM 221 NE2 HIS A 16 -7.133 -4.562 -4.658 1.00 0.75 N ATOM 0 H HIS A 16 -2.079 -2.686 -1.880 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.680 -1.680 -1.736 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.651 -2.294 -3.833 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.384 -3.942 -3.299 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.345 -5.677 -4.053 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.354 -2.837 -4.970 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.751 -5.306 -4.983 1.00 0.75 H new ATOM 230 N ASN A 17 -4.408 -4.813 -0.703 1.00 0.26 N ATOM 231 CA ASN A 17 -5.081 -5.874 0.042 1.00 0.34 C ATOM 232 C ASN A 17 -5.421 -5.430 1.460 1.00 0.34 C ATOM 233 O ASN A 17 -6.430 -5.850 2.027 1.00 0.42 O ATOM 234 CB ASN A 17 -4.214 -7.135 0.080 1.00 0.43 C ATOM 235 CG ASN A 17 -4.179 -7.860 -1.253 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.130 -7.803 -2.036 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.085 -8.555 -1.519 1.00 0.58 N ATOM 0 H ASN A 17 -3.468 -5.056 -1.015 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.014 -6.099 -0.475 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.198 -6.865 0.369 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.594 -7.810 0.847 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.008 -9.068 -2.397 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.319 -8.578 -0.846 1.00 0.58 H new ATOM 244 N HIS A 18 -4.581 -4.581 2.032 1.00 0.32 N ATOM 245 CA HIS A 18 -4.837 -4.039 3.357 1.00 0.37 C ATOM 246 C HIS A 18 -5.982 -3.031 3.319 1.00 0.34 C ATOM 247 O HIS A 18 -6.892 -3.080 4.143 1.00 0.44 O ATOM 248 CB HIS A 18 -3.574 -3.379 3.926 1.00 0.42 C ATOM 249 CG HIS A 18 -3.807 -2.652 5.214 1.00 0.54 C ATOM 250 ND1 HIS A 18 -4.083 -3.287 6.403 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.834 -1.328 5.485 1.00 0.72 C ATOM 252 CE1 HIS A 18 -4.274 -2.389 7.347 1.00 1.03 C ATOM 253 NE2 HIS A 18 -4.126 -1.190 6.817 1.00 0.71 N ATOM 0 H HIS A 18 -3.717 -4.253 1.600 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.123 -4.865 4.008 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.813 -4.144 4.082 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.176 -2.680 3.190 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.658 -0.527 4.782 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.511 -2.598 8.380 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -4.214 -0.305 7.317 1.00 0.71 H new ATOM 262 N CYS A 19 -5.934 -2.128 2.353 1.00 0.25 N ATOM 263 CA CYS A 19 -6.901 -1.044 2.274 1.00 0.25 C ATOM 264 C CYS A 19 -8.281 -1.544 1.849 1.00 0.21 C ATOM 265 O CYS A 19 -9.294 -0.978 2.246 1.00 0.28 O ATOM 266 CB CYS A 19 -6.395 0.037 1.323 1.00 0.33 C ATOM 267 SG CYS A 19 -4.797 0.754 1.829 1.00 0.56 S ATOM 0 H CYS A 19 -5.234 -2.124 1.611 1.00 0.25 H new ATOM 0 HA CYS A 19 -7.011 -0.616 3.270 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.295 -0.386 0.324 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.138 0.832 1.260 1.00 0.33 H new ATOM 272 N LYS A 20 -8.327 -2.619 1.064 1.00 0.29 N ATOM 273 CA LYS A 20 -9.609 -3.199 0.663 1.00 0.44 C ATOM 274 C LYS A 20 -10.202 -4.029 1.800 1.00 0.48 C ATOM 275 O LYS A 20 -11.316 -4.546 1.695 1.00 0.60 O ATOM 276 CB LYS A 20 -9.469 -4.055 -0.601 1.00 0.67 C ATOM 277 CG LYS A 20 -8.505 -5.220 -0.455 1.00 0.82 C ATOM 278 CD LYS A 20 -8.517 -6.125 -1.675 1.00 1.10 C ATOM 279 CE LYS A 20 -9.836 -6.866 -1.805 1.00 1.58 C ATOM 280 NZ LYS A 20 -9.858 -7.751 -2.998 1.00 2.10 N ATOM 0 H LYS A 20 -7.506 -3.100 0.697 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.286 -2.375 0.437 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.450 -4.441 -0.876 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -9.134 -3.421 -1.422 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -7.496 -4.838 -0.297 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -8.769 -5.800 0.429 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -8.342 -5.531 -2.572 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -7.700 -6.843 -1.605 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -10.008 -7.461 -0.908 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -10.652 -6.146 -1.872 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -10.775 -8.239 -3.051 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -9.719 -7.180 -3.856 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -9.095 -8.454 -2.923 1.00 2.10 H new ATOM 294 N SER A 21 -9.448 -4.165 2.881 1.00 0.48 N ATOM 295 CA SER A 21 -9.943 -4.818 4.079 1.00 0.62 C ATOM 296 C SER A 21 -10.604 -3.781 4.980 1.00 0.57 C ATOM 297 O SER A 21 -11.162 -4.107 6.028 1.00 0.76 O ATOM 298 CB SER A 21 -8.799 -5.523 4.816 1.00 0.77 C ATOM 299 OG SER A 21 -9.275 -6.282 5.917 1.00 1.53 O ATOM 0 H SER A 21 -8.487 -3.829 2.951 1.00 0.48 H new ATOM 0 HA SER A 21 -10.679 -5.572 3.801 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.269 -6.178 4.124 1.00 0.77 H new ATOM 0 HB3 SER A 21 -8.081 -4.782 5.168 1.00 0.77 H new ATOM 0 HG SER A 21 -10.044 -5.828 6.319 1.00 1.53 H new ATOM 305 N ILE A 22 -10.528 -2.527 4.556 1.00 0.42 N ATOM 306 CA ILE A 22 -11.119 -1.423 5.288 1.00 0.45 C ATOM 307 C ILE A 22 -12.289 -0.854 4.494 1.00 0.38 C ATOM 308 O ILE A 22 -12.142 -0.513 3.319 1.00 0.37 O ATOM 309 CB ILE A 22 -10.086 -0.303 5.536 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.815 -0.871 6.178 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.687 0.777 6.421 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.703 0.147 6.329 1.00 0.68 C ATOM 0 H ILE A 22 -10.055 -2.250 3.696 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.463 -1.799 6.251 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.817 0.138 4.576 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -9.063 -1.274 7.160 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.454 -1.704 5.574 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.949 1.562 6.589 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.564 1.202 5.932 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.979 0.343 7.377 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.836 -0.327 6.790 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.427 0.532 5.348 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -8.045 0.969 6.958 1.00 0.68 H new ATOM 324 N LYS A 23 -13.449 -0.768 5.127 1.00 0.45 N ATOM 325 CA LYS A 23 -14.641 -0.272 4.466 1.00 0.46 C ATOM 326 C LYS A 23 -14.466 1.186 4.058 1.00 0.50 C ATOM 327 O LYS A 23 -13.949 2.000 4.825 1.00 0.60 O ATOM 328 CB LYS A 23 -15.845 -0.404 5.390 1.00 0.59 C ATOM 329 CG LYS A 23 -17.169 -0.275 4.666 1.00 0.77 C ATOM 330 CD LYS A 23 -18.347 -0.356 5.623 1.00 0.92 C ATOM 331 CE LYS A 23 -18.453 -1.726 6.270 1.00 1.64 C ATOM 332 NZ LYS A 23 -19.563 -1.788 7.256 1.00 2.51 N ATOM 0 H LYS A 23 -13.588 -1.037 6.101 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.806 -0.868 3.569 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.805 -1.371 5.892 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.786 0.360 6.165 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -17.200 0.674 4.132 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -17.253 -1.064 3.919 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -18.240 0.404 6.397 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -19.269 -0.136 5.085 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -18.609 -2.481 5.499 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -17.513 -1.967 6.766 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -19.602 -2.739 7.675 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -19.401 -1.085 8.006 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -20.464 -1.583 6.778 1.00 2.51 H new ATOM 346 N GLY A 24 -14.899 1.506 2.852 1.00 0.50 N ATOM 347 CA GLY A 24 -14.802 2.864 2.359 1.00 0.59 C ATOM 348 C GLY A 24 -13.672 3.030 1.367 1.00 0.57 C ATOM 349 O GLY A 24 -13.804 3.746 0.376 1.00 0.79 O ATOM 0 H GLY A 24 -15.320 0.845 2.199 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.743 3.146 1.886 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.650 3.544 3.198 1.00 0.59 H new ATOM 353 N TYR A 25 -12.563 2.356 1.623 1.00 0.44 N ATOM 354 CA TYR A 25 -11.398 2.455 0.759 1.00 0.41 C ATOM 355 C TYR A 25 -11.473 1.419 -0.349 1.00 0.43 C ATOM 356 O TYR A 25 -12.037 0.339 -0.164 1.00 0.49 O ATOM 357 CB TYR A 25 -10.111 2.280 1.565 1.00 0.39 C ATOM 358 CG TYR A 25 -9.891 3.374 2.582 1.00 0.45 C ATOM 359 CD1 TYR A 25 -10.066 3.130 3.937 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.504 4.648 2.193 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.862 4.122 4.873 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.300 5.648 3.123 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.495 5.398 4.444 1.00 0.66 C ATOM 364 OH TYR A 25 -9.267 6.363 5.398 1.00 0.77 O ATOM 0 H TYR A 25 -12.445 1.734 2.423 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.388 3.448 0.309 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -10.139 1.318 2.077 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.263 2.253 0.881 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -10.367 2.146 4.264 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.360 4.862 1.144 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.985 3.914 5.926 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -8.985 6.629 2.800 1.00 0.60 H new ATOM 0 HH TYR A 25 -9.018 7.204 4.960 1.00 0.77 H new ATOM 374 N LYS A 26 -10.918 1.753 -1.502 1.00 0.48 N ATOM 375 CA LYS A 26 -10.978 0.866 -2.651 1.00 0.56 C ATOM 376 C LYS A 26 -9.593 0.402 -3.077 1.00 0.50 C ATOM 377 O LYS A 26 -9.459 -0.618 -3.753 1.00 0.63 O ATOM 378 CB LYS A 26 -11.694 1.534 -3.834 1.00 0.74 C ATOM 379 CG LYS A 26 -11.222 2.944 -4.151 1.00 0.77 C ATOM 380 CD LYS A 26 -12.116 3.992 -3.508 1.00 1.50 C ATOM 381 CE LYS A 26 -11.659 5.401 -3.850 1.00 1.98 C ATOM 382 NZ LYS A 26 -11.605 5.635 -5.318 1.00 2.51 N ATOM 0 H LYS A 26 -10.422 2.629 -1.667 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.551 -0.009 -2.345 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.559 0.913 -4.720 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.763 1.562 -3.624 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.198 3.073 -3.799 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.209 3.090 -5.231 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -13.143 3.850 -3.843 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -12.113 3.860 -2.426 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -12.338 6.122 -3.394 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -10.673 5.575 -3.420 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -11.540 6.656 -5.505 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -10.771 5.157 -5.715 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -12.466 5.256 -5.762 1.00 2.51 H new ATOM 396 N GLY A 27 -8.560 1.135 -2.691 1.00 0.50 N ATOM 397 CA GLY A 27 -7.231 0.765 -3.119 1.00 0.56 C ATOM 398 C GLY A 27 -6.137 1.226 -2.186 1.00 0.36 C ATOM 399 O GLY A 27 -6.389 1.947 -1.218 1.00 0.32 O ATOM 0 H GLY A 27 -8.616 1.964 -2.100 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -7.180 -0.320 -3.215 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -7.050 1.182 -4.110 1.00 0.56 H new ATOM 403 N GLY A 28 -4.918 0.810 -2.498 1.00 0.38 N ATOM 404 CA GLY A 28 -3.764 1.166 -1.706 1.00 0.38 C ATOM 405 C GLY A 28 -2.494 1.085 -2.526 1.00 0.44 C ATOM 406 O GLY A 28 -2.433 0.328 -3.499 1.00 0.63 O ATOM 0 H GLY A 28 -4.708 0.220 -3.303 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -3.885 2.177 -1.316 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.689 0.499 -0.847 1.00 0.38 H new ATOM 410 N TYR A 29 -1.484 1.859 -2.145 1.00 0.39 N ATOM 411 CA TYR A 29 -0.229 1.906 -2.890 1.00 0.44 C ATOM 412 C TYR A 29 0.863 2.553 -2.047 1.00 0.39 C ATOM 413 O TYR A 29 0.574 3.170 -1.019 1.00 0.42 O ATOM 414 CB TYR A 29 -0.416 2.688 -4.199 1.00 0.54 C ATOM 415 CG TYR A 29 -0.684 4.166 -4.012 1.00 0.56 C ATOM 416 CD1 TYR A 29 -1.864 4.604 -3.427 1.00 0.77 C ATOM 417 CD2 TYR A 29 0.240 5.122 -4.417 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.114 5.950 -3.249 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.007 6.469 -4.244 1.00 0.98 C ATOM 420 CZ TYR A 29 -1.169 6.881 -3.680 1.00 0.88 C ATOM 421 OH TYR A 29 -1.434 8.217 -3.481 1.00 1.08 O ATOM 0 H TYR A 29 -1.509 2.464 -1.324 1.00 0.39 H new ATOM 0 HA TYR A 29 0.070 0.886 -3.129 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.478 2.568 -4.811 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.244 2.249 -4.755 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.598 3.880 -3.106 1.00 0.77 H new ATOM 0 HD2 TYR A 29 1.166 4.806 -4.874 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -3.031 6.278 -2.781 1.00 0.90 H new ATOM 0 HE2 TYR A 29 0.727 7.196 -4.559 1.00 0.98 H new ATOM 0 HH TYR A 29 -0.730 8.756 -3.899 1.00 1.08 H new ATOM 431 N CYS A 30 2.112 2.412 -2.483 1.00 0.40 N ATOM 432 CA CYS A 30 3.242 2.981 -1.758 1.00 0.40 C ATOM 433 C CYS A 30 3.358 4.478 -2.017 1.00 0.43 C ATOM 434 O CYS A 30 3.862 4.912 -3.058 1.00 0.55 O ATOM 435 CB CYS A 30 4.551 2.288 -2.143 1.00 0.52 C ATOM 436 SG CYS A 30 4.549 0.488 -1.883 1.00 1.10 S ATOM 0 H CYS A 30 2.366 1.909 -3.333 1.00 0.40 H new ATOM 0 HA CYS A 30 3.061 2.820 -0.695 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.761 2.491 -3.193 1.00 0.52 H new ATOM 0 HB3 CYS A 30 5.364 2.726 -1.564 1.00 0.52 H new ATOM 441 N ALA A 31 2.887 5.259 -1.062 1.00 0.44 N ATOM 442 CA ALA A 31 2.968 6.705 -1.138 1.00 0.60 C ATOM 443 C ALA A 31 3.816 7.230 0.009 1.00 0.80 C ATOM 444 O ALA A 31 4.517 6.452 0.667 1.00 1.49 O ATOM 445 CB ALA A 31 1.577 7.313 -1.098 1.00 0.62 C ATOM 0 H ALA A 31 2.439 4.910 -0.215 1.00 0.44 H new ATOM 0 HA ALA A 31 3.436 6.989 -2.080 1.00 0.60 H new ATOM 0 HB1 ALA A 31 1.653 8.399 -1.156 1.00 0.62 H new ATOM 0 HB2 ALA A 31 0.994 6.944 -1.942 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.084 7.033 -0.167 1.00 0.62 H new ATOM 451 N LYS A 32 3.764 8.540 0.236 1.00 0.79 N ATOM 452 CA LYS A 32 4.495 9.168 1.331 1.00 0.93 C ATOM 453 C LYS A 32 5.989 8.856 1.203 1.00 1.00 C ATOM 454 O LYS A 32 6.628 8.356 2.130 1.00 1.29 O ATOM 455 CB LYS A 32 3.932 8.682 2.676 1.00 1.00 C ATOM 456 CG LYS A 32 4.447 9.431 3.895 1.00 1.15 C ATOM 457 CD LYS A 32 4.091 10.906 3.847 1.00 1.55 C ATOM 458 CE LYS A 32 4.676 11.651 5.034 1.00 1.93 C ATOM 459 NZ LYS A 32 6.163 11.575 5.064 1.00 2.35 N ATOM 0 H LYS A 32 3.219 9.191 -0.329 1.00 0.79 H new ATOM 0 HA LYS A 32 4.372 10.250 1.284 1.00 0.93 H new ATOM 0 HB2 LYS A 32 2.845 8.765 2.649 1.00 1.00 H new ATOM 0 HB3 LYS A 32 4.168 7.624 2.791 1.00 1.00 H new ATOM 0 HG2 LYS A 32 4.028 8.986 4.798 1.00 1.15 H new ATOM 0 HG3 LYS A 32 5.530 9.321 3.958 1.00 1.15 H new ATOM 0 HD2 LYS A 32 4.464 11.343 2.921 1.00 1.55 H new ATOM 0 HD3 LYS A 32 3.007 11.021 3.840 1.00 1.55 H new ATOM 0 HE2 LYS A 32 4.367 12.696 4.994 1.00 1.93 H new ATOM 0 HE3 LYS A 32 4.273 11.235 5.957 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 6.534 12.290 5.722 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 6.456 10.628 5.380 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 6.539 11.754 4.111 1.00 2.35 H new ATOM 473 N GLY A 33 6.528 9.130 0.023 1.00 1.08 N ATOM 474 CA GLY A 33 7.922 8.840 -0.249 1.00 1.17 C ATOM 475 C GLY A 33 8.094 7.497 -0.928 1.00 1.02 C ATOM 476 O GLY A 33 9.174 7.171 -1.421 1.00 1.14 O ATOM 0 H GLY A 33 6.021 9.551 -0.756 1.00 1.08 H new ATOM 0 HA2 GLY A 33 8.340 9.623 -0.881 1.00 1.17 H new ATOM 0 HA3 GLY A 33 8.484 8.850 0.685 1.00 1.17 H new ATOM 480 N GLY A 34 7.020 6.720 -0.953 1.00 0.87 N ATOM 481 CA GLY A 34 7.065 5.402 -1.551 1.00 0.80 C ATOM 482 C GLY A 34 7.314 4.323 -0.521 1.00 0.63 C ATOM 483 O GLY A 34 7.960 3.319 -0.807 1.00 0.76 O ATOM 0 H GLY A 34 6.113 6.982 -0.567 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.124 5.204 -2.064 1.00 0.80 H new ATOM 0 HA3 GLY A 34 7.851 5.372 -2.305 1.00 0.80 H new ATOM 487 N PHE A 35 6.804 4.536 0.685 1.00 0.52 N ATOM 488 CA PHE A 35 7.008 3.591 1.777 1.00 0.45 C ATOM 489 C PHE A 35 5.683 3.224 2.439 1.00 0.45 C ATOM 490 O PHE A 35 5.459 2.074 2.822 1.00 0.65 O ATOM 491 CB PHE A 35 7.939 4.185 2.846 1.00 0.53 C ATOM 492 CG PHE A 35 9.330 4.517 2.375 1.00 0.63 C ATOM 493 CD1 PHE A 35 9.582 5.706 1.713 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.379 3.635 2.581 1.00 0.78 C ATOM 495 CE1 PHE A 35 10.853 6.012 1.265 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.653 3.937 2.138 1.00 0.94 C ATOM 497 CZ PHE A 35 11.906 5.137 1.534 1.00 0.98 C ATOM 0 H PHE A 35 6.247 5.354 0.932 1.00 0.52 H new ATOM 0 HA PHE A 35 7.461 2.697 1.348 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.480 5.092 3.240 1.00 0.53 H new ATOM 0 HB3 PHE A 35 8.012 3.479 3.673 1.00 0.53 H new ATOM 0 HD1 PHE A 35 8.775 6.404 1.544 1.00 0.75 H new ATOM 0 HD2 PHE A 35 10.199 2.701 3.093 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.030 6.922 0.711 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.452 3.222 2.270 1.00 0.94 H new ATOM 0 HZ PHE A 35 12.917 5.407 1.266 1.00 0.98 H new ATOM 507 N VAL A 36 4.813 4.213 2.578 1.00 0.41 N ATOM 508 CA VAL A 36 3.569 4.049 3.315 1.00 0.49 C ATOM 509 C VAL A 36 2.454 3.548 2.410 1.00 0.47 C ATOM 510 O VAL A 36 2.226 4.091 1.327 1.00 0.51 O ATOM 511 CB VAL A 36 3.145 5.383 3.971 1.00 0.62 C ATOM 512 CG1 VAL A 36 1.799 5.263 4.665 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.209 5.854 4.950 1.00 0.73 C ATOM 0 H VAL A 36 4.948 5.145 2.186 1.00 0.41 H new ATOM 0 HA VAL A 36 3.744 3.306 4.093 1.00 0.49 H new ATOM 0 HB VAL A 36 3.042 6.124 3.178 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.535 6.220 5.114 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.038 4.981 3.937 1.00 0.72 H new ATOM 0 HG13 VAL A 36 1.857 4.501 5.442 1.00 0.72 H new ATOM 0 HG21 VAL A 36 3.896 6.794 5.403 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.345 5.103 5.729 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.150 6.002 4.421 1.00 0.73 H new ATOM 523 N CYS A 37 1.773 2.501 2.852 1.00 0.51 N ATOM 524 CA CYS A 37 0.628 1.977 2.145 1.00 0.56 C ATOM 525 C CYS A 37 -0.575 2.890 2.334 1.00 0.48 C ATOM 526 O CYS A 37 -1.365 2.711 3.265 1.00 0.62 O ATOM 527 CB CYS A 37 0.305 0.577 2.660 1.00 0.70 C ATOM 528 SG CYS A 37 1.523 -0.702 2.205 1.00 1.48 S ATOM 0 H CYS A 37 2.002 1.997 3.708 1.00 0.51 H new ATOM 0 HA CYS A 37 0.862 1.926 1.082 1.00 0.56 H new ATOM 0 HB2 CYS A 37 0.226 0.614 3.746 1.00 0.70 H new ATOM 0 HB3 CYS A 37 -0.672 0.281 2.279 1.00 0.70 H new ATOM 533 N LYS A 38 -0.702 3.886 1.468 1.00 0.40 N ATOM 534 CA LYS A 38 -1.825 4.801 1.542 1.00 0.39 C ATOM 535 C LYS A 38 -3.092 4.105 1.094 1.00 0.35 C ATOM 536 O LYS A 38 -3.066 3.282 0.183 1.00 0.47 O ATOM 537 CB LYS A 38 -1.610 6.032 0.667 1.00 0.53 C ATOM 538 CG LYS A 38 -2.730 7.054 0.812 1.00 0.73 C ATOM 539 CD LYS A 38 -2.725 8.076 -0.308 1.00 1.16 C ATOM 540 CE LYS A 38 -1.508 8.979 -0.252 1.00 1.28 C ATOM 541 NZ LYS A 38 -1.484 9.916 -1.399 1.00 1.56 N ATOM 0 H LYS A 38 -0.045 4.078 0.712 1.00 0.40 H new ATOM 0 HA LYS A 38 -1.913 5.121 2.580 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.661 6.499 0.929 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.536 5.724 -0.376 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -3.690 6.538 0.826 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.630 7.566 1.769 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -2.749 7.561 -1.268 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -3.629 8.682 -0.249 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -1.512 9.542 0.681 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -0.602 8.373 -0.255 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -0.777 10.659 -1.226 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -1.236 9.397 -2.266 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -2.422 10.351 -1.512 1.00 1.56 H new ATOM 555 N CYS A 39 -4.189 4.449 1.730 1.00 0.28 N ATOM 556 CA CYS A 39 -5.483 3.924 1.354 1.00 0.29 C ATOM 557 C CYS A 39 -6.324 5.030 0.739 1.00 0.40 C ATOM 558 O CYS A 39 -6.368 6.146 1.257 1.00 0.59 O ATOM 559 CB CYS A 39 -6.194 3.334 2.571 1.00 0.39 C ATOM 560 SG CYS A 39 -5.283 1.974 3.375 1.00 0.54 S ATOM 0 H CYS A 39 -4.210 5.097 2.518 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.343 3.130 0.620 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.362 4.126 3.300 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.175 2.970 2.265 1.00 0.39 H new ATOM 565 N TYR A 40 -6.969 4.732 -0.370 1.00 0.39 N ATOM 566 CA TYR A 40 -7.828 5.699 -1.024 1.00 0.55 C ATOM 567 C TYR A 40 -9.203 5.090 -1.260 1.00 0.98 C ATOM 568 O TYR A 40 -9.272 3.915 -1.681 1.00 1.72 O ATOM 569 CB TYR A 40 -7.205 6.221 -2.336 1.00 0.63 C ATOM 570 CG TYR A 40 -6.876 5.159 -3.364 1.00 0.60 C ATOM 571 CD1 TYR A 40 -5.593 4.639 -3.467 1.00 0.68 C ATOM 572 CD2 TYR A 40 -7.845 4.691 -4.244 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.286 3.681 -4.414 1.00 0.74 C ATOM 574 CE2 TYR A 40 -7.547 3.733 -5.190 1.00 0.84 C ATOM 575 CZ TYR A 40 -6.266 3.232 -5.273 1.00 0.77 C ATOM 576 OH TYR A 40 -5.968 2.273 -6.216 1.00 0.92 O ATOM 577 OXT TYR A 40 -10.210 5.787 -1.012 1.00 1.48 O ATOM 0 H TYR A 40 -6.915 3.827 -0.838 1.00 0.39 H new ATOM 0 HA TYR A 40 -7.938 6.562 -0.368 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -7.893 6.938 -2.785 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.292 6.764 -2.094 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -4.822 4.989 -2.796 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -8.849 5.085 -4.186 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -4.283 3.286 -4.481 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -8.314 3.377 -5.862 1.00 0.84 H new ATOM 0 HH TYR A 40 -6.771 2.068 -6.739 1.00 0.92 H new