USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 306 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 Single : A 1 GLY N :NH3+ -136:sc= 0.0731 (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 86:sc= 1.27 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -4.08! C(o=-4.1!,f=-4.8!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc=-0.00179 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= -0.104 (180deg=-0.104) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc=-0.00175 (180deg=-0.00175) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= -0.0482 USER MOD Single : A 43 LYS NZ :NH3+ -161:sc= -0.0526 (180deg=-0.362) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.233 5.596 22.327 1.00 0.00 N ATOM 2 CA GLY A 1 -10.350 5.341 23.450 1.00 0.00 C ATOM 3 C GLY A 1 -10.061 6.592 24.256 1.00 0.00 C ATOM 4 O GLY A 1 -10.754 7.600 24.120 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.952 4.846 22.273 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.701 6.516 22.455 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.680 5.609 21.446 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.800 4.590 24.099 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.412 4.924 23.083 1.00 0.00 H new ATOM 8 N SER A 2 -9.036 6.527 25.100 1.00 0.00 N ATOM 9 CA SER A 2 -8.661 7.661 25.936 1.00 0.00 C ATOM 10 C SER A 2 -7.996 8.753 25.102 1.00 0.00 C ATOM 11 O SER A 2 -7.802 8.598 23.897 1.00 0.00 O ATOM 12 CB SER A 2 -7.717 7.210 27.052 1.00 0.00 C ATOM 13 OG SER A 2 -8.391 6.384 27.986 1.00 0.00 O ATOM 0 H SER A 2 -8.451 5.701 25.223 1.00 0.00 H new ATOM 0 HA SER A 2 -9.569 8.069 26.381 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.875 6.667 26.623 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.308 8.082 27.562 1.00 0.00 H new ATOM 0 HG SER A 2 -7.766 6.107 28.689 1.00 0.00 H new ATOM 19 N SER A 3 -7.648 9.857 25.755 1.00 0.00 N ATOM 20 CA SER A 3 -7.008 10.977 25.075 1.00 0.00 C ATOM 21 C SER A 3 -5.562 10.643 24.719 1.00 0.00 C ATOM 22 O SER A 3 -5.030 11.123 23.720 1.00 0.00 O ATOM 23 CB SER A 3 -7.052 12.228 25.955 1.00 0.00 C ATOM 24 OG SER A 3 -6.336 12.028 27.162 1.00 0.00 O ATOM 0 H SER A 3 -7.798 10.000 26.754 1.00 0.00 H new ATOM 0 HA SER A 3 -7.556 11.170 24.153 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.628 13.073 25.413 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.088 12.482 26.181 1.00 0.00 H new ATOM 0 HG SER A 3 -6.378 12.842 27.706 1.00 0.00 H new ATOM 30 N GLY A 4 -4.932 9.814 25.546 1.00 0.00 N ATOM 31 CA GLY A 4 -3.555 9.428 25.303 1.00 0.00 C ATOM 32 C GLY A 4 -3.406 8.551 24.076 1.00 0.00 C ATOM 33 O GLY A 4 -2.475 8.723 23.290 1.00 0.00 O ATOM 0 H GLY A 4 -5.351 9.403 26.380 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.946 10.324 25.181 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.171 8.897 26.174 1.00 0.00 H new ATOM 37 N SER A 5 -4.325 7.604 23.913 1.00 0.00 N ATOM 38 CA SER A 5 -4.290 6.692 22.776 1.00 0.00 C ATOM 39 C SER A 5 -5.015 7.292 21.575 1.00 0.00 C ATOM 40 O SER A 5 -5.324 6.593 20.610 1.00 0.00 O ATOM 41 CB SER A 5 -4.923 5.351 23.151 1.00 0.00 C ATOM 42 OG SER A 5 -4.122 4.653 24.088 1.00 0.00 O ATOM 0 H SER A 5 -5.103 7.449 24.554 1.00 0.00 H new ATOM 0 HA SER A 5 -3.247 6.530 22.504 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.915 5.518 23.570 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.053 4.744 22.255 1.00 0.00 H new ATOM 0 HG SER A 5 -4.549 3.800 24.313 1.00 0.00 H new ATOM 48 N SER A 6 -5.283 8.592 21.642 1.00 0.00 N ATOM 49 CA SER A 6 -5.975 9.287 20.563 1.00 0.00 C ATOM 50 C SER A 6 -4.981 10.002 19.653 1.00 0.00 C ATOM 51 O SER A 6 -5.151 10.036 18.435 1.00 0.00 O ATOM 52 CB SER A 6 -6.976 10.293 21.135 1.00 0.00 C ATOM 53 OG SER A 6 -8.184 9.654 21.508 1.00 0.00 O ATOM 0 H SER A 6 -5.031 9.185 22.432 1.00 0.00 H new ATOM 0 HA SER A 6 -6.514 8.546 19.973 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.541 10.790 22.002 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.183 11.066 20.395 1.00 0.00 H new ATOM 0 HG SER A 6 -8.100 9.302 22.419 1.00 0.00 H new ATOM 59 N GLY A 7 -3.943 10.575 20.254 1.00 0.00 N ATOM 60 CA GLY A 7 -2.937 11.282 19.484 1.00 0.00 C ATOM 61 C GLY A 7 -2.683 10.641 18.134 1.00 0.00 C ATOM 62 O GLY A 7 -2.728 9.419 17.985 1.00 0.00 O ATOM 0 H GLY A 7 -3.781 10.562 21.261 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.255 12.314 19.338 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.006 11.312 20.050 1.00 0.00 H new ATOM 66 N PRO A 8 -2.409 11.475 17.120 1.00 0.00 N ATOM 67 CA PRO A 8 -2.143 11.004 15.757 1.00 0.00 C ATOM 68 C PRO A 8 -0.808 10.275 15.647 1.00 0.00 C ATOM 69 O PRO A 8 0.245 10.903 15.544 1.00 0.00 O ATOM 70 CB PRO A 8 -2.117 12.295 14.935 1.00 0.00 C ATOM 71 CG PRO A 8 -1.742 13.357 15.909 1.00 0.00 C ATOM 72 CD PRO A 8 -2.339 12.942 17.225 1.00 0.00 C ATOM 0 HA PRO A 8 -2.889 10.284 15.421 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.395 12.232 14.121 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.089 12.497 14.484 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.659 13.452 15.985 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.126 14.328 15.595 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.719 13.256 18.065 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.325 13.382 17.376 1.00 0.00 H new ATOM 80 N GLU A 9 -0.861 8.947 15.668 1.00 0.00 N ATOM 81 CA GLU A 9 0.346 8.134 15.570 1.00 0.00 C ATOM 82 C GLU A 9 0.568 7.661 14.136 1.00 0.00 C ATOM 83 O GLU A 9 1.688 7.692 13.628 1.00 0.00 O ATOM 84 CB GLU A 9 0.252 6.928 16.508 1.00 0.00 C ATOM 85 CG GLU A 9 0.344 7.293 17.980 1.00 0.00 C ATOM 86 CD GLU A 9 0.764 6.122 18.847 1.00 0.00 C ATOM 87 OE1 GLU A 9 1.886 5.611 18.650 1.00 0.00 O ATOM 88 OE2 GLU A 9 -0.030 5.718 19.722 1.00 0.00 O ATOM 0 H GLU A 9 -1.725 8.412 15.752 1.00 0.00 H new ATOM 0 HA GLU A 9 1.195 8.751 15.866 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.691 6.412 16.329 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.051 6.227 16.266 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.058 8.107 18.105 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.623 7.663 18.320 1.00 0.00 H new ATOM 95 N GLY A 10 -0.508 7.222 13.490 1.00 0.00 N ATOM 96 CA GLY A 10 -0.410 6.747 12.122 1.00 0.00 C ATOM 97 C GLY A 10 0.668 5.696 11.949 1.00 0.00 C ATOM 98 O GLY A 10 1.796 6.011 11.570 1.00 0.00 O ATOM 0 H GLY A 10 -1.446 7.187 13.890 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.370 6.332 11.815 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.201 7.589 11.462 1.00 0.00 H new ATOM 102 N SER A 11 0.322 4.444 12.229 1.00 0.00 N ATOM 103 CA SER A 11 1.271 3.343 12.107 1.00 0.00 C ATOM 104 C SER A 11 0.541 2.013 11.944 1.00 0.00 C ATOM 105 O SER A 11 -0.424 1.731 12.654 1.00 0.00 O ATOM 106 CB SER A 11 2.183 3.290 13.334 1.00 0.00 C ATOM 107 OG SER A 11 1.426 3.240 14.531 1.00 0.00 O ATOM 0 H SER A 11 -0.608 4.166 12.542 1.00 0.00 H new ATOM 0 HA SER A 11 1.879 3.516 11.219 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.830 2.415 13.272 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.832 4.166 13.347 1.00 0.00 H new ATOM 0 HG SER A 11 2.032 3.205 15.300 1.00 0.00 H new ATOM 113 N TRP A 12 1.010 1.200 11.004 1.00 0.00 N ATOM 114 CA TRP A 12 0.403 -0.101 10.747 1.00 0.00 C ATOM 115 C TRP A 12 1.303 -1.229 11.240 1.00 0.00 C ATOM 116 O TRP A 12 2.363 -1.485 10.669 1.00 0.00 O ATOM 117 CB TRP A 12 0.126 -0.270 9.252 1.00 0.00 C ATOM 118 CG TRP A 12 1.358 -0.173 8.404 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.981 0.970 7.992 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.115 -1.262 7.865 1.00 0.00 C ATOM 121 NE1 TRP A 12 3.080 0.657 7.228 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.184 -0.706 7.136 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.994 -2.653 7.928 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.124 -1.493 6.476 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.928 -3.433 7.272 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.982 -2.851 6.554 1.00 0.00 C ATOM 0 H TRP A 12 1.808 1.419 10.408 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.539 -0.149 11.293 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.346 -1.238 9.085 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.586 0.491 8.934 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.658 1.972 8.231 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.715 1.330 6.799 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.186 -3.110 8.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.937 -1.047 5.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.844 -4.509 7.313 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.696 -3.488 6.053 1.00 0.00 H new ATOM 137 N ASP A 13 0.873 -1.900 12.304 1.00 0.00 N ATOM 138 CA ASP A 13 1.640 -3.001 12.873 1.00 0.00 C ATOM 139 C ASP A 13 1.586 -4.227 11.966 1.00 0.00 C ATOM 140 O ASP A 13 0.513 -4.768 11.698 1.00 0.00 O ATOM 141 CB ASP A 13 1.109 -3.356 14.263 1.00 0.00 C ATOM 142 CG ASP A 13 -0.376 -3.661 14.254 1.00 0.00 C ATOM 143 OD1 ASP A 13 -0.759 -4.732 13.738 1.00 0.00 O ATOM 144 OD2 ASP A 13 -1.156 -2.830 14.764 1.00 0.00 O ATOM 0 H ASP A 13 -0.002 -1.700 12.789 1.00 0.00 H new ATOM 0 HA ASP A 13 2.678 -2.681 12.960 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.652 -4.220 14.647 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.303 -2.528 14.945 1.00 0.00 H new ATOM 149 N CYS A 14 2.751 -4.660 11.495 1.00 0.00 N ATOM 150 CA CYS A 14 2.837 -5.820 10.616 1.00 0.00 C ATOM 151 C CYS A 14 2.331 -7.075 11.322 1.00 0.00 C ATOM 152 O CYS A 14 2.288 -7.134 12.550 1.00 0.00 O ATOM 153 CB CYS A 14 4.281 -6.029 10.154 1.00 0.00 C ATOM 154 SG CYS A 14 4.550 -7.580 9.238 1.00 0.00 S ATOM 0 H CYS A 14 3.649 -4.225 11.708 1.00 0.00 H new ATOM 0 HA CYS A 14 2.207 -5.634 9.746 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.574 -5.191 9.522 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.936 -6.016 11.025 1.00 0.00 H new ATOM 159 N GLU A 15 1.948 -8.075 10.534 1.00 0.00 N ATOM 160 CA GLU A 15 1.444 -9.329 11.084 1.00 0.00 C ATOM 161 C GLU A 15 2.384 -10.485 10.754 1.00 0.00 C ATOM 162 O GLU A 15 2.450 -11.474 11.484 1.00 0.00 O ATOM 163 CB GLU A 15 0.044 -9.623 10.539 1.00 0.00 C ATOM 164 CG GLU A 15 0.025 -9.954 9.057 1.00 0.00 C ATOM 165 CD GLU A 15 -1.147 -10.835 8.670 1.00 0.00 C ATOM 166 OE1 GLU A 15 -2.272 -10.306 8.548 1.00 0.00 O ATOM 167 OE2 GLU A 15 -0.939 -12.053 8.491 1.00 0.00 O ATOM 0 H GLU A 15 1.977 -8.042 9.515 1.00 0.00 H new ATOM 0 HA GLU A 15 1.391 -9.226 12.168 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.385 -10.457 11.094 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.595 -8.758 10.718 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.016 -9.029 8.483 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.955 -10.455 8.789 1.00 0.00 H new ATOM 174 N LEU A 16 3.108 -10.353 9.648 1.00 0.00 N ATOM 175 CA LEU A 16 4.045 -11.386 9.219 1.00 0.00 C ATOM 176 C LEU A 16 5.130 -11.606 10.268 1.00 0.00 C ATOM 177 O LEU A 16 5.367 -12.733 10.705 1.00 0.00 O ATOM 178 CB LEU A 16 4.682 -11.001 7.883 1.00 0.00 C ATOM 179 CG LEU A 16 5.084 -12.162 6.973 1.00 0.00 C ATOM 180 CD1 LEU A 16 6.193 -12.983 7.613 1.00 0.00 C ATOM 181 CD2 LEU A 16 3.880 -13.040 6.663 1.00 0.00 C ATOM 0 H LEU A 16 3.064 -9.541 9.032 1.00 0.00 H new ATOM 0 HA LEU A 16 3.491 -12.316 9.096 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.983 -10.365 7.340 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.569 -10.400 8.086 1.00 0.00 H new ATOM 0 HG LEU A 16 5.459 -11.750 6.036 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.466 -13.805 6.951 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.063 -12.349 7.782 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.846 -13.384 8.565 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.186 -13.861 6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.475 -13.443 7.591 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.116 -12.446 6.161 1.00 0.00 H new ATOM 193 N CYS A 17 5.785 -10.522 10.670 1.00 0.00 N ATOM 194 CA CYS A 17 6.845 -10.596 11.669 1.00 0.00 C ATOM 195 C CYS A 17 6.446 -9.852 12.941 1.00 0.00 C ATOM 196 O CYS A 17 7.199 -9.814 13.914 1.00 0.00 O ATOM 197 CB CYS A 17 8.143 -10.012 11.110 1.00 0.00 C ATOM 198 SG CYS A 17 8.044 -8.241 10.694 1.00 0.00 S ATOM 0 H CYS A 17 5.601 -9.582 10.320 1.00 0.00 H new ATOM 0 HA CYS A 17 7.004 -11.645 11.917 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.939 -10.159 11.840 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.424 -10.569 10.216 1.00 0.00 H new ATOM 203 N LEU A 18 5.256 -9.261 12.925 1.00 0.00 N ATOM 204 CA LEU A 18 4.755 -8.517 14.076 1.00 0.00 C ATOM 205 C LEU A 18 5.662 -7.333 14.396 1.00 0.00 C ATOM 206 O LEU A 18 5.956 -7.060 15.559 1.00 0.00 O ATOM 207 CB LEU A 18 4.649 -9.437 15.294 1.00 0.00 C ATOM 208 CG LEU A 18 3.521 -10.469 15.260 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.169 -9.779 15.160 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.717 -11.434 14.100 1.00 0.00 C ATOM 0 H LEU A 18 4.620 -9.283 12.128 1.00 0.00 H new ATOM 0 HA LEU A 18 3.765 -8.135 13.829 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.595 -9.966 15.408 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.521 -8.818 16.182 1.00 0.00 H new ATOM 0 HG LEU A 18 3.547 -11.039 16.189 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.379 -10.529 15.137 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.027 -9.129 16.023 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.131 -9.184 14.248 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.905 -12.162 14.091 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.718 -10.879 13.162 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.668 -11.953 14.215 1.00 0.00 H new ATOM 222 N VAL A 19 6.100 -6.632 13.355 1.00 0.00 N ATOM 223 CA VAL A 19 6.971 -5.475 13.525 1.00 0.00 C ATOM 224 C VAL A 19 6.273 -4.193 13.085 1.00 0.00 C ATOM 225 O VAL A 19 5.804 -4.087 11.952 1.00 0.00 O ATOM 226 CB VAL A 19 8.278 -5.634 12.726 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.128 -4.377 12.837 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.050 -6.854 13.206 1.00 0.00 C ATOM 0 H VAL A 19 5.866 -6.845 12.385 1.00 0.00 H new ATOM 0 HA VAL A 19 7.208 -5.411 14.587 1.00 0.00 H new ATOM 0 HB VAL A 19 8.026 -5.782 11.676 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.047 -4.508 12.266 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.573 -3.526 12.441 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.373 -4.195 13.883 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.971 -6.951 12.631 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.293 -6.739 14.262 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.441 -7.747 13.069 1.00 0.00 H new ATOM 238 N GLN A 20 6.207 -3.221 13.990 1.00 0.00 N ATOM 239 CA GLN A 20 5.566 -1.946 13.695 1.00 0.00 C ATOM 240 C GLN A 20 6.189 -1.294 12.465 1.00 0.00 C ATOM 241 O GLN A 20 7.301 -1.637 12.065 1.00 0.00 O ATOM 242 CB GLN A 20 5.676 -1.005 14.896 1.00 0.00 C ATOM 243 CG GLN A 20 4.671 0.135 14.871 1.00 0.00 C ATOM 244 CD GLN A 20 4.849 1.095 16.030 1.00 0.00 C ATOM 245 OE1 GLN A 20 3.954 1.258 16.860 1.00 0.00 O ATOM 246 NE2 GLN A 20 6.009 1.739 16.094 1.00 0.00 N ATOM 0 H GLN A 20 6.590 -3.293 14.933 1.00 0.00 H new ATOM 0 HA GLN A 20 4.513 -2.138 13.488 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.537 -1.580 15.811 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.683 -0.590 14.930 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.770 0.681 13.933 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.661 -0.275 14.896 1.00 0.00 H new ATOM 0 HE21 GLN A 20 6.724 1.574 15.385 1.00 0.00 H new ATOM 0 HE22 GLN A 20 6.185 2.398 16.852 1.00 0.00 H new ATOM 255 N ASN A 21 5.465 -0.352 11.869 1.00 0.00 N ATOM 256 CA ASN A 21 5.948 0.347 10.684 1.00 0.00 C ATOM 257 C ASN A 21 5.364 1.755 10.607 1.00 0.00 C ATOM 258 O ASN A 21 4.240 1.998 11.046 1.00 0.00 O ATOM 259 CB ASN A 21 5.585 -0.436 9.421 1.00 0.00 C ATOM 260 CG ASN A 21 6.433 -1.682 9.249 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.456 -1.660 8.565 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.010 -2.776 9.872 1.00 0.00 N ATOM 0 H ASN A 21 4.542 -0.055 12.187 1.00 0.00 H new ATOM 0 HA ASN A 21 7.033 0.425 10.756 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.533 -0.719 9.462 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.709 0.207 8.550 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.539 -3.644 9.794 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.156 -2.748 10.429 1.00 0.00 H new ATOM 269 N LYS A 22 6.136 2.680 10.046 1.00 0.00 N ATOM 270 CA LYS A 22 5.697 4.063 9.910 1.00 0.00 C ATOM 271 C LYS A 22 4.514 4.167 8.952 1.00 0.00 C ATOM 272 O LYS A 22 4.262 3.258 8.161 1.00 0.00 O ATOM 273 CB LYS A 22 6.848 4.939 9.410 1.00 0.00 C ATOM 274 CG LYS A 22 7.852 5.299 10.492 1.00 0.00 C ATOM 275 CD LYS A 22 7.298 6.350 11.439 1.00 0.00 C ATOM 276 CE LYS A 22 8.316 6.736 12.501 1.00 0.00 C ATOM 277 NZ LYS A 22 8.387 5.727 13.594 1.00 0.00 N ATOM 0 H LYS A 22 7.069 2.496 9.678 1.00 0.00 H new ATOM 0 HA LYS A 22 5.380 4.415 10.892 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.366 4.419 8.604 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.438 5.856 8.986 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.118 4.404 11.055 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.768 5.669 10.031 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.008 7.235 10.873 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.396 5.970 11.919 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.298 6.843 12.041 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.053 7.707 12.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.092 6.026 14.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.456 5.643 14.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.663 4.806 13.198 1.00 0.00 H new ATOM 291 N ALA A 23 3.791 5.279 9.030 1.00 0.00 N ATOM 292 CA ALA A 23 2.637 5.502 8.168 1.00 0.00 C ATOM 293 C ALA A 23 3.063 5.670 6.713 1.00 0.00 C ATOM 294 O ALA A 23 2.485 5.060 5.813 1.00 0.00 O ATOM 295 CB ALA A 23 1.857 6.722 8.636 1.00 0.00 C ATOM 0 H ALA A 23 3.984 6.040 9.681 1.00 0.00 H new ATOM 0 HA ALA A 23 1.992 4.626 8.231 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.998 6.877 7.983 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.512 6.564 9.658 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.501 7.601 8.602 1.00 0.00 H new ATOM 301 N ASP A 24 4.075 6.501 6.490 1.00 0.00 N ATOM 302 CA ASP A 24 4.578 6.749 5.144 1.00 0.00 C ATOM 303 C ASP A 24 5.019 5.448 4.480 1.00 0.00 C ATOM 304 O ASP A 24 4.774 5.231 3.293 1.00 0.00 O ATOM 305 CB ASP A 24 5.746 7.735 5.187 1.00 0.00 C ATOM 306 CG ASP A 24 5.309 9.135 5.573 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.686 9.815 4.731 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.589 9.549 6.717 1.00 0.00 O ATOM 0 H ASP A 24 4.563 7.014 7.224 1.00 0.00 H new ATOM 0 HA ASP A 24 3.769 7.181 4.554 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.491 7.381 5.900 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.229 7.765 4.210 1.00 0.00 H new ATOM 313 N SER A 25 5.670 4.586 5.254 1.00 0.00 N ATOM 314 CA SER A 25 6.150 3.308 4.740 1.00 0.00 C ATOM 315 C SER A 25 4.986 2.441 4.269 1.00 0.00 C ATOM 316 O SER A 25 3.969 2.320 4.953 1.00 0.00 O ATOM 317 CB SER A 25 6.948 2.569 5.815 1.00 0.00 C ATOM 318 OG SER A 25 7.979 3.389 6.339 1.00 0.00 O ATOM 0 H SER A 25 5.877 4.749 6.239 1.00 0.00 H new ATOM 0 HA SER A 25 6.800 3.508 3.888 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.281 2.260 6.619 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.380 1.662 5.393 1.00 0.00 H new ATOM 0 HG SER A 25 8.473 2.894 7.025 1.00 0.00 H new ATOM 324 N THR A 26 5.142 1.839 3.094 1.00 0.00 N ATOM 325 CA THR A 26 4.106 0.985 2.529 1.00 0.00 C ATOM 326 C THR A 26 4.402 -0.487 2.794 1.00 0.00 C ATOM 327 O THR A 26 3.487 -1.295 2.960 1.00 0.00 O ATOM 328 CB THR A 26 3.964 1.202 1.011 1.00 0.00 C ATOM 329 OG1 THR A 26 5.238 1.055 0.373 1.00 0.00 O ATOM 330 CG2 THR A 26 3.399 2.583 0.712 1.00 0.00 C ATOM 0 H THR A 26 5.977 1.928 2.515 1.00 0.00 H new ATOM 0 HA THR A 26 3.171 1.259 3.017 1.00 0.00 H new ATOM 0 HB THR A 26 3.275 0.452 0.623 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.138 1.193 -0.592 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.308 2.713 -0.366 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.417 2.682 1.174 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.067 3.344 1.114 1.00 0.00 H new ATOM 338 N LYS A 27 5.685 -0.830 2.835 1.00 0.00 N ATOM 339 CA LYS A 27 6.102 -2.205 3.083 1.00 0.00 C ATOM 340 C LYS A 27 6.819 -2.322 4.424 1.00 0.00 C ATOM 341 O LYS A 27 7.148 -1.317 5.054 1.00 0.00 O ATOM 342 CB LYS A 27 7.019 -2.692 1.958 1.00 0.00 C ATOM 343 CG LYS A 27 8.224 -1.797 1.725 1.00 0.00 C ATOM 344 CD LYS A 27 9.285 -2.496 0.892 1.00 0.00 C ATOM 345 CE LYS A 27 10.266 -3.261 1.767 1.00 0.00 C ATOM 346 NZ LYS A 27 11.489 -3.656 1.015 1.00 0.00 N ATOM 0 H LYS A 27 6.454 -0.174 2.700 1.00 0.00 H new ATOM 0 HA LYS A 27 5.209 -2.830 3.112 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.365 -3.699 2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.443 -2.760 1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.908 -0.884 1.221 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.649 -1.501 2.684 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.807 -3.183 0.194 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.825 -1.760 0.296 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.548 -2.645 2.621 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.780 -4.152 2.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.132 -4.175 1.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.223 -4.265 0.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.967 -2.804 0.658 1.00 0.00 H new ATOM 360 N CYS A 28 7.059 -3.556 4.855 1.00 0.00 N ATOM 361 CA CYS A 28 7.738 -3.806 6.121 1.00 0.00 C ATOM 362 C CYS A 28 9.248 -3.644 5.969 1.00 0.00 C ATOM 363 O CYS A 28 9.756 -3.457 4.863 1.00 0.00 O ATOM 364 CB CYS A 28 7.414 -5.212 6.629 1.00 0.00 C ATOM 365 SG CYS A 28 7.598 -5.412 8.430 1.00 0.00 S ATOM 0 H CYS A 28 6.793 -4.399 4.346 1.00 0.00 H new ATOM 0 HA CYS A 28 7.382 -3.074 6.846 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.390 -5.461 6.349 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.065 -5.927 6.126 1.00 0.00 H new ATOM 370 N LEU A 29 9.960 -3.716 7.088 1.00 0.00 N ATOM 371 CA LEU A 29 11.413 -3.578 7.081 1.00 0.00 C ATOM 372 C LEU A 29 12.087 -4.900 7.432 1.00 0.00 C ATOM 373 O LEU A 29 13.129 -5.244 6.876 1.00 0.00 O ATOM 374 CB LEU A 29 11.846 -2.493 8.069 1.00 0.00 C ATOM 375 CG LEU A 29 11.615 -2.801 9.549 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.526 -1.951 10.420 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.156 -2.574 9.918 1.00 0.00 C ATOM 0 H LEU A 29 9.555 -3.869 8.012 1.00 0.00 H new ATOM 0 HA LEU A 29 11.722 -3.290 6.076 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.908 -2.298 7.921 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.315 -1.573 7.823 1.00 0.00 H new ATOM 0 HG LEU A 29 11.855 -3.850 9.725 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.347 -2.184 11.470 1.00 0.00 H new ATOM 0 HD12 LEU A 29 13.566 -2.163 10.173 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.318 -0.896 10.242 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.009 -2.798 10.975 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.890 -1.534 9.727 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.523 -3.227 9.317 1.00 0.00 H new ATOM 389 N ALA A 30 11.484 -5.639 8.358 1.00 0.00 N ATOM 390 CA ALA A 30 12.023 -6.925 8.780 1.00 0.00 C ATOM 391 C ALA A 30 11.686 -8.019 7.773 1.00 0.00 C ATOM 392 O ALA A 30 12.569 -8.735 7.298 1.00 0.00 O ATOM 393 CB ALA A 30 11.494 -7.293 10.158 1.00 0.00 C ATOM 0 H ALA A 30 10.621 -5.368 8.830 1.00 0.00 H new ATOM 0 HA ALA A 30 13.108 -6.836 8.831 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.905 -8.256 10.460 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.791 -6.530 10.877 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.406 -7.357 10.125 1.00 0.00 H new ATOM 399 N CYS A 31 10.403 -8.145 7.450 1.00 0.00 N ATOM 400 CA CYS A 31 9.948 -9.153 6.500 1.00 0.00 C ATOM 401 C CYS A 31 9.705 -8.535 5.126 1.00 0.00 C ATOM 402 O CYS A 31 9.307 -9.223 4.187 1.00 0.00 O ATOM 403 CB CYS A 31 8.666 -9.818 7.006 1.00 0.00 C ATOM 404 SG CYS A 31 7.202 -8.735 6.971 1.00 0.00 S ATOM 0 H CYS A 31 9.660 -7.561 7.833 1.00 0.00 H new ATOM 0 HA CYS A 31 10.729 -9.908 6.407 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.465 -10.702 6.401 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.826 -10.161 8.028 1.00 0.00 H new ATOM 409 N GLU A 32 9.948 -7.232 5.018 1.00 0.00 N ATOM 410 CA GLU A 32 9.755 -6.522 3.760 1.00 0.00 C ATOM 411 C GLU A 32 8.506 -7.021 3.038 1.00 0.00 C ATOM 412 O GLU A 32 8.450 -7.035 1.809 1.00 0.00 O ATOM 413 CB GLU A 32 10.980 -6.693 2.859 1.00 0.00 C ATOM 414 CG GLU A 32 11.148 -8.103 2.321 1.00 0.00 C ATOM 415 CD GLU A 32 12.417 -8.271 1.508 1.00 0.00 C ATOM 416 OE1 GLU A 32 12.419 -7.872 0.324 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.407 -8.800 2.054 1.00 0.00 O ATOM 0 H GLU A 32 10.279 -6.648 5.786 1.00 0.00 H new ATOM 0 HA GLU A 32 9.624 -5.464 3.987 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.904 -6.000 2.021 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.874 -6.418 3.419 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.159 -8.806 3.154 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.288 -8.356 1.701 1.00 0.00 H new ATOM 424 N SER A 33 7.507 -7.432 3.813 1.00 0.00 N ATOM 425 CA SER A 33 6.261 -7.937 3.249 1.00 0.00 C ATOM 426 C SER A 33 5.308 -6.790 2.923 1.00 0.00 C ATOM 427 O SER A 33 5.291 -5.769 3.608 1.00 0.00 O ATOM 428 CB SER A 33 5.592 -8.908 4.224 1.00 0.00 C ATOM 429 OG SER A 33 4.376 -9.406 3.694 1.00 0.00 O ATOM 0 H SER A 33 7.536 -7.425 4.833 1.00 0.00 H new ATOM 0 HA SER A 33 6.497 -8.465 2.325 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.267 -9.737 4.436 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.400 -8.403 5.171 1.00 0.00 H new ATOM 0 HG SER A 33 3.969 -10.025 4.335 1.00 0.00 H new ATOM 435 N ALA A 34 4.516 -6.969 1.871 1.00 0.00 N ATOM 436 CA ALA A 34 3.560 -5.951 1.453 1.00 0.00 C ATOM 437 C ALA A 34 2.538 -5.676 2.551 1.00 0.00 C ATOM 438 O ALA A 34 1.998 -6.601 3.158 1.00 0.00 O ATOM 439 CB ALA A 34 2.859 -6.380 0.173 1.00 0.00 C ATOM 0 H ALA A 34 4.517 -7.809 1.293 1.00 0.00 H new ATOM 0 HA ALA A 34 4.108 -5.028 1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.148 -5.611 -0.128 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.597 -6.521 -0.617 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.329 -7.317 0.345 1.00 0.00 H new ATOM 445 N LYS A 35 2.276 -4.397 2.802 1.00 0.00 N ATOM 446 CA LYS A 35 1.319 -3.999 3.827 1.00 0.00 C ATOM 447 C LYS A 35 -0.097 -4.411 3.438 1.00 0.00 C ATOM 448 O LYS A 35 -0.574 -4.123 2.340 1.00 0.00 O ATOM 449 CB LYS A 35 1.378 -2.486 4.049 1.00 0.00 C ATOM 450 CG LYS A 35 0.217 -1.945 4.865 1.00 0.00 C ATOM 451 CD LYS A 35 0.374 -0.458 5.139 1.00 0.00 C ATOM 452 CE LYS A 35 -0.916 0.149 5.670 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.797 0.629 4.569 1.00 0.00 N ATOM 0 H LYS A 35 2.714 -3.619 2.309 1.00 0.00 H new ATOM 0 HA LYS A 35 1.585 -4.507 4.754 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.312 -2.237 4.553 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.395 -1.986 3.081 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.717 -2.121 4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.152 -2.485 5.809 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.175 -0.302 5.861 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.668 0.053 4.222 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.449 -0.593 6.264 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.680 0.980 6.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.665 1.036 4.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.298 1.356 4.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.043 -0.169 3.949 1.00 0.00 H new ATOM 467 N PRO A 36 -0.788 -5.100 4.358 1.00 0.00 N ATOM 468 CA PRO A 36 -2.160 -5.564 4.134 1.00 0.00 C ATOM 469 C PRO A 36 -3.163 -4.416 4.100 1.00 0.00 C ATOM 470 O PRO A 36 -4.140 -4.454 3.355 1.00 0.00 O ATOM 471 CB PRO A 36 -2.428 -6.472 5.337 1.00 0.00 C ATOM 472 CG PRO A 36 -1.511 -5.973 6.400 1.00 0.00 C ATOM 473 CD PRO A 36 -0.283 -5.479 5.688 1.00 0.00 C ATOM 0 HA PRO A 36 -2.268 -6.064 3.172 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.470 -6.413 5.653 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.226 -7.516 5.098 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.978 -5.173 6.974 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.261 -6.767 7.104 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.166 -4.630 6.204 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.482 -6.253 5.622 1.00 0.00 H new ATOM 481 N GLY A 37 -2.912 -3.394 4.913 1.00 0.00 N ATOM 482 CA GLY A 37 -3.802 -2.248 4.960 1.00 0.00 C ATOM 483 C GLY A 37 -5.116 -2.562 5.648 1.00 0.00 C ATOM 484 O GLY A 37 -6.178 -2.522 5.025 1.00 0.00 O ATOM 0 H GLY A 37 -2.109 -3.339 5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.308 -1.429 5.483 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.000 -1.904 3.945 1.00 0.00 H new ATOM 488 N THR A 38 -5.046 -2.877 6.938 1.00 0.00 N ATOM 489 CA THR A 38 -6.238 -3.202 7.710 1.00 0.00 C ATOM 490 C THR A 38 -7.346 -2.183 7.468 1.00 0.00 C ATOM 491 O THR A 38 -8.484 -2.545 7.170 1.00 0.00 O ATOM 492 CB THR A 38 -5.931 -3.260 9.219 1.00 0.00 C ATOM 493 OG1 THR A 38 -4.817 -4.127 9.459 1.00 0.00 O ATOM 494 CG2 THR A 38 -7.141 -3.754 9.998 1.00 0.00 C ATOM 0 H THR A 38 -4.176 -2.914 7.469 1.00 0.00 H new ATOM 0 HA THR A 38 -6.572 -4.184 7.376 1.00 0.00 H new ATOM 0 HB THR A 38 -5.687 -2.253 9.557 1.00 0.00 H new ATOM 0 HG1 THR A 38 -4.627 -4.157 10.420 1.00 0.00 H new ATOM 0 HG21 THR A 38 -6.901 -3.787 11.061 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.979 -3.076 9.836 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.411 -4.753 9.656 1.00 0.00 H new ATOM 502 N LYS A 39 -7.005 -0.905 7.597 1.00 0.00 N ATOM 503 CA LYS A 39 -7.970 0.169 7.390 1.00 0.00 C ATOM 504 C LYS A 39 -9.109 0.080 8.400 1.00 0.00 C ATOM 505 O LYS A 39 -10.282 0.162 8.037 1.00 0.00 O ATOM 506 CB LYS A 39 -8.531 0.111 5.967 1.00 0.00 C ATOM 507 CG LYS A 39 -7.645 0.789 4.936 1.00 0.00 C ATOM 508 CD LYS A 39 -7.884 2.289 4.896 1.00 0.00 C ATOM 509 CE LYS A 39 -9.019 2.648 3.948 1.00 0.00 C ATOM 510 NZ LYS A 39 -8.547 2.778 2.542 1.00 0.00 N ATOM 0 H LYS A 39 -6.068 -0.588 7.844 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.455 1.119 7.533 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -8.672 -0.932 5.683 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -9.515 0.581 5.954 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.598 0.592 5.169 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -7.838 0.362 3.952 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.118 2.648 5.898 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.972 2.796 4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.793 1.882 4.002 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.475 3.585 4.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.350 3.023 1.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.827 3.526 2.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.135 1.876 2.229 1.00 0.00 H new ATOM 524 N SER A 40 -8.755 -0.088 9.671 1.00 0.00 N ATOM 525 CA SER A 40 -9.748 -0.190 10.734 1.00 0.00 C ATOM 526 C SER A 40 -10.262 1.190 11.132 1.00 0.00 C ATOM 527 O SER A 40 -10.961 1.339 12.133 1.00 0.00 O ATOM 528 CB SER A 40 -9.150 -0.895 11.953 1.00 0.00 C ATOM 529 OG SER A 40 -9.265 -2.303 11.835 1.00 0.00 O ATOM 0 H SER A 40 -7.788 -0.156 9.989 1.00 0.00 H new ATOM 0 HA SER A 40 -10.587 -0.776 10.359 1.00 0.00 H new ATOM 0 HB2 SER A 40 -8.100 -0.620 12.057 1.00 0.00 H new ATOM 0 HB3 SER A 40 -9.659 -0.560 12.857 1.00 0.00 H new ATOM 0 HG SER A 40 -8.874 -2.731 12.625 1.00 0.00 H new ATOM 535 N GLY A 41 -9.909 2.197 10.339 1.00 0.00 N ATOM 536 CA GLY A 41 -10.343 3.552 10.624 1.00 0.00 C ATOM 537 C GLY A 41 -11.753 3.824 10.138 1.00 0.00 C ATOM 538 O GLY A 41 -12.011 3.832 8.934 1.00 0.00 O ATOM 0 H GLY A 41 -9.330 2.099 9.505 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -10.292 3.728 11.699 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.657 4.256 10.153 1.00 0.00 H new ATOM 542 N PHE A 42 -12.668 4.047 11.075 1.00 0.00 N ATOM 543 CA PHE A 42 -14.060 4.318 10.736 1.00 0.00 C ATOM 544 C PHE A 42 -14.306 5.818 10.609 1.00 0.00 C ATOM 545 O PHE A 42 -13.602 6.629 11.211 1.00 0.00 O ATOM 546 CB PHE A 42 -14.990 3.725 11.796 1.00 0.00 C ATOM 547 CG PHE A 42 -14.595 2.343 12.235 1.00 0.00 C ATOM 548 CD1 PHE A 42 -14.879 1.243 11.443 1.00 0.00 C ATOM 549 CD2 PHE A 42 -13.941 2.146 13.440 1.00 0.00 C ATOM 550 CE1 PHE A 42 -14.517 -0.029 11.843 1.00 0.00 C ATOM 551 CE2 PHE A 42 -13.576 0.876 13.846 1.00 0.00 C ATOM 552 CZ PHE A 42 -13.866 -0.213 13.047 1.00 0.00 C ATOM 0 H PHE A 42 -12.471 4.045 12.076 1.00 0.00 H new ATOM 0 HA PHE A 42 -14.272 3.850 9.775 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -15.004 4.383 12.665 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -16.006 3.696 11.401 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -15.390 1.381 10.501 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -13.714 2.994 14.069 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -14.743 -0.878 11.215 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -13.065 0.735 14.787 1.00 0.00 H new ATOM 0 HZ PHE A 42 -13.584 -1.206 13.363 1.00 0.00 H new ATOM 562 N LYS A 43 -15.312 6.181 9.820 1.00 0.00 N ATOM 563 CA LYS A 43 -15.654 7.584 9.613 1.00 0.00 C ATOM 564 C LYS A 43 -16.191 8.208 10.896 1.00 0.00 C ATOM 565 O LYS A 43 -17.069 7.648 11.551 1.00 0.00 O ATOM 566 CB LYS A 43 -16.692 7.717 8.496 1.00 0.00 C ATOM 567 CG LYS A 43 -17.952 6.903 8.736 1.00 0.00 C ATOM 568 CD LYS A 43 -19.128 7.451 7.945 1.00 0.00 C ATOM 569 CE LYS A 43 -19.655 8.742 8.551 1.00 0.00 C ATOM 570 NZ LYS A 43 -20.245 8.521 9.900 1.00 0.00 N ATOM 0 H LYS A 43 -15.905 5.523 9.313 1.00 0.00 H new ATOM 0 HA LYS A 43 -14.747 8.115 9.324 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -16.963 8.767 8.387 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -16.242 7.404 7.554 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -17.775 5.865 8.455 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -18.193 6.908 9.799 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -18.822 7.630 6.914 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -19.926 6.709 7.917 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -18.844 9.467 8.624 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -20.408 9.172 7.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -20.866 9.319 10.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -20.798 7.640 9.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -19.483 8.449 10.605 1.00 0.00 H new ATOM 584 N GLY A 44 -15.658 9.374 11.250 1.00 0.00 N ATOM 585 CA GLY A 44 -16.097 10.056 12.453 1.00 0.00 C ATOM 586 C GLY A 44 -15.074 11.053 12.961 1.00 0.00 C ATOM 587 O GLY A 44 -13.936 11.079 12.492 1.00 0.00 O ATOM 0 H GLY A 44 -14.930 9.858 10.725 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -17.035 10.573 12.252 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -16.300 9.320 13.231 1.00 0.00 H new ATOM 591 N PHE A 45 -15.480 11.877 13.921 1.00 0.00 N ATOM 592 CA PHE A 45 -14.591 12.883 14.491 1.00 0.00 C ATOM 593 C PHE A 45 -13.822 12.317 15.682 1.00 0.00 C ATOM 594 O PHE A 45 -14.356 11.527 16.461 1.00 0.00 O ATOM 595 CB PHE A 45 -15.390 14.114 14.924 1.00 0.00 C ATOM 596 CG PHE A 45 -16.284 14.657 13.847 1.00 0.00 C ATOM 597 CD1 PHE A 45 -15.762 15.415 12.811 1.00 0.00 C ATOM 598 CD2 PHE A 45 -17.647 14.411 13.870 1.00 0.00 C ATOM 599 CE1 PHE A 45 -16.582 15.917 11.818 1.00 0.00 C ATOM 600 CE2 PHE A 45 -18.472 14.909 12.880 1.00 0.00 C ATOM 601 CZ PHE A 45 -17.939 15.664 11.853 1.00 0.00 C ATOM 0 H PHE A 45 -16.418 11.868 14.321 1.00 0.00 H new ATOM 0 HA PHE A 45 -13.874 13.175 13.724 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -15.996 13.857 15.793 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -14.697 14.895 15.238 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -14.701 15.616 12.779 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -18.070 13.823 14.671 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -16.162 16.506 11.016 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -19.533 14.708 12.909 1.00 0.00 H new ATOM 0 HZ PHE A 45 -18.582 16.056 11.079 1.00 0.00 H new ATOM 611 N ASP A 46 -12.565 12.726 15.815 1.00 0.00 N ATOM 612 CA ASP A 46 -11.722 12.262 16.910 1.00 0.00 C ATOM 613 C ASP A 46 -12.150 12.892 18.231 1.00 0.00 C ATOM 614 O ASP A 46 -12.231 12.216 19.258 1.00 0.00 O ATOM 615 CB ASP A 46 -10.255 12.589 16.626 1.00 0.00 C ATOM 616 CG ASP A 46 -9.854 13.954 17.152 1.00 0.00 C ATOM 617 OD1 ASP A 46 -9.817 14.127 18.388 1.00 0.00 O ATOM 618 OD2 ASP A 46 -9.577 14.849 16.326 1.00 0.00 O ATOM 0 H ASP A 46 -12.108 13.378 15.178 1.00 0.00 H new ATOM 0 HA ASP A 46 -11.836 11.181 16.991 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -9.621 11.827 17.080 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.079 12.551 15.551 1.00 0.00 H new ATOM 623 N THR A 47 -12.424 14.193 18.200 1.00 0.00 N ATOM 624 CA THR A 47 -12.842 14.915 19.394 1.00 0.00 C ATOM 625 C THR A 47 -14.221 14.460 19.858 1.00 0.00 C ATOM 626 O THR A 47 -14.519 14.558 21.047 1.00 0.00 O ATOM 627 CB THR A 47 -12.871 16.436 19.150 1.00 0.00 C ATOM 628 OG1 THR A 47 -11.568 16.897 18.778 1.00 0.00 O ATOM 629 CG2 THR A 47 -13.340 17.175 20.394 1.00 0.00 C ATOM 0 H THR A 47 -12.364 14.768 17.360 1.00 0.00 H new ATOM 0 HA THR A 47 -12.109 14.693 20.170 1.00 0.00 H new ATOM 0 HB THR A 47 -13.572 16.639 18.341 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.595 17.864 18.623 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.352 18.247 20.197 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.344 16.843 20.658 1.00 0.00 H new ATOM 0 HG23 THR A 47 -12.660 16.965 21.220 1.00 0.00 H new TER 637 THR A 47 HETATM 638 ZN ZN A 201 6.865 -7.598 8.889 1.00 0.00 ZN