USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 389 hydrogens (8 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: B 43 SEP H2 : B 43 SEP N : B 42 LEU C :(H bumps) USER MOD NoAdj-H: B 46 SEP H2 : B 46 SEP N : B 45 MET C :(H bumps) USER MOD Set 1.1: A 25 HIS : no HE2:sc= -0.796 K(o=-0.8,f=-2.3!) USER MOD Set 1.2: B 50 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 22 TYR OH : rot 165:sc= 0.675 USER MOD Set 2.2: A 36 THR OG1 : rot -166:sc= 0.952 USER MOD Single : A 1 GLY N :NH3+ -140:sc= 0.0848 (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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -107:sc= 0.483 (180deg=-0.152) USER MOD Single : A 14 GLN : amide:sc= -1.44 K(o=-1.4,f=-0.057) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 1.14 K(o=1.1,f=-0.23) USER MOD Single : A 27 SER OG : rot 76:sc= 0.258 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot -90:sc= -2.15! USER MOD Single : A 30 THR OG1 : rot -140:sc= -1.13 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0483 USER MOD Single : A 33 SER OG : rot -46:sc= 0.68 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl -162:sc= -0.19 (180deg=-0.823) USER MOD Single : A 38 GLN : amide:sc= -0.035 X(o=-0.035,f=-0.035) USER MOD Single : B 45 MET CE :methyl 160:sc= -0.168 (180deg=-0.807) USER MOD Single : B 51 LYS NZ :NH3+ -178:sc= -0.128 (180deg=-0.133) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.016 20.946 -5.273 1.00 10.58 N ATOM 2 CA GLY A 1 -7.151 20.032 -5.536 1.00 9.89 C ATOM 3 C GLY A 1 -7.345 19.045 -4.407 1.00 9.16 C ATOM 4 O GLY A 1 -6.721 19.175 -3.354 1.00 9.43 O ATOM 0 H1 GLY A 1 -6.266 21.907 -5.582 1.00 10.58 H new ATOM 0 H2 GLY A 1 -5.805 20.953 -4.255 1.00 10.58 H new ATOM 0 H3 GLY A 1 -5.179 20.620 -5.798 1.00 10.58 H new ATOM 0 HA2 GLY A 1 -8.063 20.613 -5.672 1.00 9.89 H new ATOM 0 HA3 GLY A 1 -6.976 19.492 -6.466 1.00 9.89 H new ATOM 10 N SER A 2 -8.203 18.052 -4.624 1.00 8.47 N ATOM 11 CA SER A 2 -8.452 17.030 -3.613 1.00 7.99 C ATOM 12 C SER A 2 -8.172 15.630 -4.164 1.00 6.80 C ATOM 13 O SER A 2 -8.317 14.629 -3.458 1.00 6.69 O ATOM 14 CB SER A 2 -9.895 17.124 -3.118 1.00 8.34 C ATOM 15 OG SER A 2 -10.192 18.437 -2.672 1.00 9.43 O ATOM 0 H SER A 2 -8.735 17.934 -5.486 1.00 8.47 H new ATOM 0 HA SER A 2 -7.775 17.205 -2.777 1.00 7.99 H new ATOM 0 HB2 SER A 2 -10.578 16.845 -3.920 1.00 8.34 H new ATOM 0 HB3 SER A 2 -10.052 16.415 -2.305 1.00 8.34 H new ATOM 0 HG SER A 2 -11.121 18.475 -2.361 1.00 9.43 H new ATOM 21 N SER A 3 -7.766 15.568 -5.425 1.00 6.16 N ATOM 22 CA SER A 3 -7.449 14.300 -6.064 1.00 5.18 C ATOM 23 C SER A 3 -5.978 13.964 -5.836 1.00 4.41 C ATOM 24 O SER A 3 -5.124 14.856 -5.807 1.00 4.85 O ATOM 25 CB SER A 3 -7.762 14.377 -7.562 1.00 5.40 C ATOM 26 OG SER A 3 -9.106 14.777 -7.782 1.00 5.89 O ATOM 0 H SER A 3 -7.649 16.384 -6.026 1.00 6.16 H new ATOM 0 HA SER A 3 -8.059 13.510 -5.626 1.00 5.18 H new ATOM 0 HB2 SER A 3 -7.085 15.084 -8.042 1.00 5.40 H new ATOM 0 HB3 SER A 3 -7.588 13.405 -8.024 1.00 5.40 H new ATOM 0 HG SER A 3 -9.281 14.820 -8.745 1.00 5.89 H new ATOM 32 N SER A 4 -5.684 12.687 -5.647 1.00 3.66 N ATOM 33 CA SER A 4 -4.321 12.251 -5.374 1.00 3.29 C ATOM 34 C SER A 4 -4.012 10.934 -6.083 1.00 2.17 C ATOM 35 O SER A 4 -3.019 10.276 -5.773 1.00 2.40 O ATOM 36 CB SER A 4 -4.119 12.097 -3.863 1.00 4.14 C ATOM 37 OG SER A 4 -4.356 13.324 -3.190 1.00 4.79 O ATOM 0 H SER A 4 -6.370 11.933 -5.677 1.00 3.66 H new ATOM 0 HA SER A 4 -3.635 13.008 -5.755 1.00 3.29 H new ATOM 0 HB2 SER A 4 -4.793 11.331 -3.479 1.00 4.14 H new ATOM 0 HB3 SER A 4 -3.103 11.758 -3.661 1.00 4.14 H new ATOM 0 HG SER A 4 -4.222 13.200 -2.227 1.00 4.79 H new ATOM 43 N GLY A 5 -4.844 10.565 -7.055 1.00 1.59 N ATOM 44 CA GLY A 5 -4.677 9.283 -7.724 1.00 1.14 C ATOM 45 C GLY A 5 -5.146 8.119 -6.868 1.00 0.91 C ATOM 46 O GLY A 5 -6.087 7.411 -7.230 1.00 1.01 O ATOM 0 H GLY A 5 -5.627 11.127 -7.390 1.00 1.59 H new ATOM 0 HA2 GLY A 5 -5.234 9.290 -8.661 1.00 1.14 H new ATOM 0 HA3 GLY A 5 -3.627 9.143 -7.979 1.00 1.14 H new ATOM 50 N LEU A 6 -4.492 7.936 -5.733 1.00 0.81 N ATOM 51 CA LEU A 6 -4.828 6.871 -4.795 1.00 0.66 C ATOM 52 C LEU A 6 -5.730 7.406 -3.688 1.00 0.62 C ATOM 53 O LEU A 6 -5.721 8.605 -3.404 1.00 0.75 O ATOM 54 CB LEU A 6 -3.548 6.231 -4.217 1.00 0.80 C ATOM 55 CG LEU A 6 -2.347 7.164 -4.015 1.00 0.66 C ATOM 56 CD1 LEU A 6 -2.625 8.195 -2.937 1.00 1.53 C ATOM 57 CD2 LEU A 6 -1.108 6.359 -3.662 1.00 1.45 C ATOM 0 H LEU A 6 -3.712 8.521 -5.433 1.00 0.81 H new ATOM 0 HA LEU A 6 -5.374 6.093 -5.329 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -3.796 5.781 -3.256 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -3.243 5.421 -4.879 1.00 0.80 H new ATOM 0 HG LEU A 6 -2.173 7.694 -4.952 1.00 0.66 H new ATOM 0 HD11 LEU A 6 -1.755 8.841 -2.818 1.00 1.53 H new ATOM 0 HD12 LEU A 6 -3.487 8.797 -3.223 1.00 1.53 H new ATOM 0 HD13 LEU A 6 -2.833 7.689 -1.994 1.00 1.53 H new ATOM 0 HD21 LEU A 6 -0.264 7.034 -3.522 1.00 1.45 H new ATOM 0 HD22 LEU A 6 -1.285 5.803 -2.741 1.00 1.45 H new ATOM 0 HD23 LEU A 6 -0.885 5.662 -4.470 1.00 1.45 H new ATOM 69 N PRO A 7 -6.560 6.537 -3.081 1.00 0.52 N ATOM 70 CA PRO A 7 -7.444 6.934 -1.977 1.00 0.58 C ATOM 71 C PRO A 7 -6.670 7.455 -0.764 1.00 0.57 C ATOM 72 O PRO A 7 -5.545 7.025 -0.504 1.00 0.45 O ATOM 73 CB PRO A 7 -8.187 5.636 -1.627 1.00 0.60 C ATOM 74 CG PRO A 7 -8.077 4.795 -2.851 1.00 0.58 C ATOM 75 CD PRO A 7 -6.732 5.111 -3.434 1.00 0.52 C ATOM 0 HA PRO A 7 -8.104 7.754 -2.261 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -7.737 5.142 -0.766 1.00 0.60 H new ATOM 0 HB3 PRO A 7 -9.229 5.832 -1.374 1.00 0.60 H new ATOM 0 HG2 PRO A 7 -8.161 3.736 -2.608 1.00 0.58 H new ATOM 0 HG3 PRO A 7 -8.875 5.024 -3.558 1.00 0.58 H new ATOM 0 HD2 PRO A 7 -5.947 4.489 -3.005 1.00 0.52 H new ATOM 0 HD3 PRO A 7 -6.710 4.954 -4.512 1.00 0.52 H new ATOM 83 N PRO A 8 -7.266 8.406 -0.019 1.00 0.76 N ATOM 84 CA PRO A 8 -6.658 8.973 1.188 1.00 0.80 C ATOM 85 C PRO A 8 -6.222 7.900 2.180 1.00 0.63 C ATOM 86 O PRO A 8 -7.001 7.014 2.543 1.00 0.73 O ATOM 87 CB PRO A 8 -7.775 9.834 1.781 1.00 1.09 C ATOM 88 CG PRO A 8 -8.624 10.198 0.615 1.00 1.18 C ATOM 89 CD PRO A 8 -8.578 9.011 -0.306 1.00 0.99 C ATOM 0 HA PRO A 8 -5.750 9.531 0.961 1.00 0.80 H new ATOM 0 HB2 PRO A 8 -8.345 9.284 2.530 1.00 1.09 H new ATOM 0 HB3 PRO A 8 -7.374 10.721 2.272 1.00 1.09 H new ATOM 0 HG2 PRO A 8 -9.646 10.413 0.927 1.00 1.18 H new ATOM 0 HG3 PRO A 8 -8.247 11.093 0.120 1.00 1.18 H new ATOM 0 HD2 PRO A 8 -9.393 8.316 -0.106 1.00 0.99 H new ATOM 0 HD3 PRO A 8 -8.663 9.310 -1.351 1.00 0.99 H new ATOM 97 N GLY A 9 -4.972 7.981 2.606 1.00 0.47 N ATOM 98 CA GLY A 9 -4.438 6.997 3.520 1.00 0.43 C ATOM 99 C GLY A 9 -3.552 5.989 2.824 1.00 0.36 C ATOM 100 O GLY A 9 -2.814 5.251 3.473 1.00 0.49 O ATOM 0 H GLY A 9 -4.316 8.713 2.334 1.00 0.47 H new ATOM 0 HA2 GLY A 9 -3.868 7.501 4.300 1.00 0.43 H new ATOM 0 HA3 GLY A 9 -5.260 6.477 4.011 1.00 0.43 H new ATOM 104 N TRP A 10 -3.624 5.952 1.504 1.00 0.29 N ATOM 105 CA TRP A 10 -2.806 5.041 0.721 1.00 0.27 C ATOM 106 C TRP A 10 -1.498 5.708 0.312 1.00 0.28 C ATOM 107 O TRP A 10 -1.488 6.828 -0.196 1.00 0.41 O ATOM 108 CB TRP A 10 -3.587 4.556 -0.505 1.00 0.28 C ATOM 109 CG TRP A 10 -4.712 3.639 -0.141 1.00 0.36 C ATOM 110 CD1 TRP A 10 -5.905 3.974 0.434 1.00 0.51 C ATOM 111 CD2 TRP A 10 -4.737 2.224 -0.319 1.00 0.52 C ATOM 112 NE1 TRP A 10 -6.668 2.845 0.625 1.00 0.56 N ATOM 113 CE2 TRP A 10 -5.969 1.757 0.169 1.00 0.55 C ATOM 114 CE3 TRP A 10 -3.832 1.312 -0.846 1.00 0.79 C ATOM 115 CZ2 TRP A 10 -6.314 0.409 0.144 1.00 0.73 C ATOM 116 CZ3 TRP A 10 -4.170 -0.021 -0.872 1.00 1.02 C ATOM 117 CH2 TRP A 10 -5.398 -0.463 -0.378 1.00 0.96 C ATOM 0 H TRP A 10 -4.243 6.545 0.950 1.00 0.29 H new ATOM 0 HA TRP A 10 -2.558 4.175 1.334 1.00 0.27 H new ATOM 0 HB2 TRP A 10 -3.984 5.417 -1.043 1.00 0.28 H new ATOM 0 HB3 TRP A 10 -2.908 4.041 -1.184 1.00 0.28 H new ATOM 0 HD1 TRP A 10 -6.205 4.977 0.699 1.00 0.51 H new ATOM 0 HE1 TRP A 10 -7.600 2.821 1.038 1.00 0.56 H new ATOM 0 HE3 TRP A 10 -2.878 1.644 -1.229 1.00 0.79 H new ATOM 0 HZ2 TRP A 10 -7.266 0.065 0.521 1.00 0.73 H new ATOM 0 HZ3 TRP A 10 -3.473 -0.738 -1.282 1.00 1.02 H new ATOM 0 HH2 TRP A 10 -5.631 -1.517 -0.408 1.00 0.96 H new ATOM 128 N GLU A 11 -0.389 5.029 0.571 1.00 0.28 N ATOM 129 CA GLU A 11 0.930 5.559 0.249 1.00 0.36 C ATOM 130 C GLU A 11 1.543 4.820 -0.943 1.00 0.32 C ATOM 131 O GLU A 11 1.345 3.614 -1.106 1.00 0.33 O ATOM 132 CB GLU A 11 1.843 5.444 1.471 1.00 0.55 C ATOM 133 CG GLU A 11 3.285 5.867 1.215 1.00 1.23 C ATOM 134 CD GLU A 11 3.421 7.323 0.811 1.00 1.31 C ATOM 135 OE1 GLU A 11 3.553 8.177 1.706 1.00 1.91 O ATOM 136 OE2 GLU A 11 3.417 7.611 -0.403 1.00 1.29 O ATOM 0 H GLU A 11 -0.376 4.106 1.005 1.00 0.28 H new ATOM 0 HA GLU A 11 0.825 6.609 -0.025 1.00 0.36 H new ATOM 0 HB2 GLU A 11 1.434 6.056 2.275 1.00 0.55 H new ATOM 0 HB3 GLU A 11 1.835 4.412 1.820 1.00 0.55 H new ATOM 0 HG2 GLU A 11 3.873 5.691 2.116 1.00 1.23 H new ATOM 0 HG3 GLU A 11 3.707 5.239 0.431 1.00 1.23 H new ATOM 143 N GLU A 12 2.300 5.547 -1.751 1.00 0.44 N ATOM 144 CA GLU A 12 2.954 4.987 -2.923 1.00 0.49 C ATOM 145 C GLU A 12 4.399 4.640 -2.564 1.00 0.44 C ATOM 146 O GLU A 12 5.180 5.518 -2.196 1.00 0.59 O ATOM 147 CB GLU A 12 2.898 6.008 -4.068 1.00 0.81 C ATOM 148 CG GLU A 12 3.241 5.455 -5.445 1.00 1.06 C ATOM 149 CD GLU A 12 4.730 5.252 -5.658 1.00 1.60 C ATOM 150 OE1 GLU A 12 5.492 6.238 -5.548 1.00 2.00 O ATOM 151 OE2 GLU A 12 5.143 4.116 -5.956 1.00 2.15 O ATOM 0 H GLU A 12 2.478 6.542 -1.612 1.00 0.44 H new ATOM 0 HA GLU A 12 2.447 4.078 -3.248 1.00 0.49 H new ATOM 0 HB2 GLU A 12 1.896 6.435 -4.105 1.00 0.81 H new ATOM 0 HB3 GLU A 12 3.584 6.824 -3.840 1.00 0.81 H new ATOM 0 HG2 GLU A 12 2.728 4.503 -5.584 1.00 1.06 H new ATOM 0 HG3 GLU A 12 2.862 6.136 -6.207 1.00 1.06 H new ATOM 158 N LYS A 13 4.745 3.362 -2.644 1.00 0.40 N ATOM 159 CA LYS A 13 6.077 2.905 -2.263 1.00 0.47 C ATOM 160 C LYS A 13 6.537 1.749 -3.139 1.00 0.43 C ATOM 161 O LYS A 13 5.775 1.238 -3.950 1.00 0.60 O ATOM 162 CB LYS A 13 6.086 2.476 -0.795 1.00 0.61 C ATOM 163 CG LYS A 13 6.138 3.635 0.187 1.00 0.95 C ATOM 164 CD LYS A 13 7.540 4.214 0.269 1.00 1.45 C ATOM 165 CE LYS A 13 7.540 5.597 0.904 1.00 2.24 C ATOM 166 NZ LYS A 13 6.941 6.617 -0.001 1.00 3.20 N ATOM 0 H LYS A 13 4.122 2.622 -2.969 1.00 0.40 H new ATOM 0 HA LYS A 13 6.768 3.736 -2.404 1.00 0.47 H new ATOM 0 HB2 LYS A 13 5.193 1.883 -0.595 1.00 0.61 H new ATOM 0 HB3 LYS A 13 6.945 1.828 -0.622 1.00 0.61 H new ATOM 0 HG2 LYS A 13 5.438 4.411 -0.122 1.00 0.95 H new ATOM 0 HG3 LYS A 13 5.822 3.295 1.173 1.00 0.95 H new ATOM 0 HD2 LYS A 13 8.176 3.546 0.850 1.00 1.45 H new ATOM 0 HD3 LYS A 13 7.969 4.273 -0.731 1.00 1.45 H new ATOM 0 HE2 LYS A 13 6.982 5.568 1.840 1.00 2.24 H new ATOM 0 HE3 LYS A 13 8.562 5.884 1.151 1.00 2.24 H new ATOM 0 HZ1 LYS A 13 7.692 7.226 -0.383 1.00 3.20 H new ATOM 0 HZ2 LYS A 13 6.450 6.141 -0.784 1.00 3.20 H new ATOM 0 HZ3 LYS A 13 6.262 7.197 0.531 1.00 3.20 H new ATOM 180 N GLN A 14 7.785 1.337 -2.960 1.00 0.39 N ATOM 181 CA GLN A 14 8.344 0.244 -3.742 1.00 0.37 C ATOM 182 C GLN A 14 8.713 -0.929 -2.844 1.00 0.33 C ATOM 183 O GLN A 14 9.107 -0.743 -1.690 1.00 0.31 O ATOM 184 CB GLN A 14 9.561 0.721 -4.560 1.00 0.44 C ATOM 185 CG GLN A 14 10.385 1.816 -3.892 1.00 0.62 C ATOM 186 CD GLN A 14 11.153 1.354 -2.665 1.00 0.92 C ATOM 187 OE1 GLN A 14 11.352 2.125 -1.725 1.00 1.59 O ATOM 188 NE2 GLN A 14 11.611 0.107 -2.670 1.00 1.33 N ATOM 0 H GLN A 14 8.428 1.743 -2.281 1.00 0.39 H new ATOM 0 HA GLN A 14 7.583 -0.097 -4.443 1.00 0.37 H new ATOM 0 HB2 GLN A 14 10.208 -0.134 -4.756 1.00 0.44 H new ATOM 0 HB3 GLN A 14 9.212 1.085 -5.526 1.00 0.44 H new ATOM 0 HG2 GLN A 14 11.091 2.219 -4.618 1.00 0.62 H new ATOM 0 HG3 GLN A 14 9.721 2.632 -3.606 1.00 0.62 H new ATOM 0 HE21 GLN A 14 11.425 -0.501 -3.467 1.00 1.33 H new ATOM 0 HE22 GLN A 14 12.148 -0.242 -1.876 1.00 1.33 H new ATOM 197 N ASP A 15 8.530 -2.132 -3.364 1.00 0.39 N ATOM 198 CA ASP A 15 8.971 -3.342 -2.682 1.00 0.44 C ATOM 199 C ASP A 15 10.482 -3.439 -2.754 1.00 0.48 C ATOM 200 O ASP A 15 11.113 -2.805 -3.603 1.00 0.52 O ATOM 201 CB ASP A 15 8.399 -4.600 -3.345 1.00 0.50 C ATOM 202 CG ASP A 15 6.889 -4.691 -3.316 1.00 0.79 C ATOM 203 OD1 ASP A 15 6.237 -4.009 -4.128 1.00 1.03 O ATOM 204 OD2 ASP A 15 6.354 -5.475 -2.509 1.00 1.25 O ATOM 0 H ASP A 15 8.076 -2.299 -4.262 1.00 0.39 H new ATOM 0 HA ASP A 15 8.622 -3.283 -1.651 1.00 0.44 H new ATOM 0 HB2 ASP A 15 8.733 -4.633 -4.382 1.00 0.50 H new ATOM 0 HB3 ASP A 15 8.813 -5.478 -2.849 1.00 0.50 H new ATOM 209 N ASP A 16 11.053 -4.246 -1.876 1.00 0.57 N ATOM 210 CA ASP A 16 12.453 -4.641 -1.984 1.00 0.65 C ATOM 211 C ASP A 16 12.689 -5.337 -3.327 1.00 0.66 C ATOM 212 O ASP A 16 13.783 -5.290 -3.889 1.00 0.82 O ATOM 213 CB ASP A 16 12.822 -5.573 -0.826 1.00 0.85 C ATOM 214 CG ASP A 16 14.258 -6.050 -0.883 1.00 1.37 C ATOM 215 OD1 ASP A 16 14.525 -7.054 -1.572 1.00 2.16 O ATOM 216 OD2 ASP A 16 15.121 -5.435 -0.214 1.00 1.36 O ATOM 0 H ASP A 16 10.566 -4.645 -1.073 1.00 0.57 H new ATOM 0 HA ASP A 16 13.085 -3.754 -1.931 1.00 0.65 H new ATOM 0 HB2 ASP A 16 12.655 -5.054 0.118 1.00 0.85 H new ATOM 0 HB3 ASP A 16 12.158 -6.437 -0.837 1.00 0.85 H new ATOM 221 N ARG A 17 11.630 -5.952 -3.848 1.00 0.60 N ATOM 222 CA ARG A 17 11.690 -6.652 -5.124 1.00 0.65 C ATOM 223 C ARG A 17 11.589 -5.685 -6.301 1.00 0.59 C ATOM 224 O ARG A 17 11.674 -6.096 -7.455 1.00 0.82 O ATOM 225 CB ARG A 17 10.565 -7.687 -5.221 1.00 0.70 C ATOM 226 CG ARG A 17 10.648 -8.789 -4.179 1.00 0.82 C ATOM 227 CD ARG A 17 11.977 -9.517 -4.261 1.00 1.42 C ATOM 228 NE ARG A 17 12.017 -10.689 -3.389 1.00 2.09 N ATOM 229 CZ ARG A 17 12.971 -10.922 -2.491 1.00 2.94 C ATOM 230 NH1 ARG A 17 13.938 -10.030 -2.301 1.00 3.29 N ATOM 231 NH2 ARG A 17 12.948 -12.040 -1.769 1.00 3.86 N ATOM 0 H ARG A 17 10.714 -5.978 -3.400 1.00 0.60 H new ATOM 0 HA ARG A 17 12.656 -7.155 -5.172 1.00 0.65 H new ATOM 0 HB2 ARG A 17 9.607 -7.177 -5.120 1.00 0.70 H new ATOM 0 HB3 ARG A 17 10.584 -8.137 -6.213 1.00 0.70 H new ATOM 0 HG2 ARG A 17 10.524 -8.363 -3.183 1.00 0.82 H new ATOM 0 HG3 ARG A 17 9.832 -9.496 -4.327 1.00 0.82 H new ATOM 0 HD2 ARG A 17 12.158 -9.826 -5.291 1.00 1.42 H new ATOM 0 HD3 ARG A 17 12.781 -8.834 -3.987 1.00 1.42 H new ATOM 0 HE ARG A 17 11.265 -11.373 -3.474 1.00 2.09 H new ATOM 0 HH11 ARG A 17 13.949 -9.166 -2.844 1.00 3.29 H new ATOM 0 HH12 ARG A 17 14.669 -10.209 -1.613 1.00 3.29 H new ATOM 0 HH21 ARG A 17 12.199 -12.719 -1.904 1.00 3.86 H new ATOM 0 HH22 ARG A 17 13.680 -12.218 -1.081 1.00 3.86 H new ATOM 245 N GLY A 18 11.379 -4.409 -6.005 1.00 0.45 N ATOM 246 CA GLY A 18 11.353 -3.401 -7.050 1.00 0.45 C ATOM 247 C GLY A 18 9.994 -3.244 -7.708 1.00 0.36 C ATOM 248 O GLY A 18 9.900 -2.805 -8.853 1.00 0.44 O ATOM 0 H GLY A 18 11.226 -4.053 -5.061 1.00 0.45 H new ATOM 0 HA2 GLY A 18 11.656 -2.443 -6.627 1.00 0.45 H new ATOM 0 HA3 GLY A 18 12.089 -3.660 -7.812 1.00 0.45 H new ATOM 252 N ARG A 19 8.942 -3.604 -6.993 1.00 0.25 N ATOM 253 CA ARG A 19 7.586 -3.418 -7.495 1.00 0.24 C ATOM 254 C ARG A 19 6.986 -2.167 -6.868 1.00 0.26 C ATOM 255 O ARG A 19 7.426 -1.739 -5.808 1.00 0.35 O ATOM 256 CB ARG A 19 6.714 -4.632 -7.174 1.00 0.34 C ATOM 257 CG ARG A 19 7.260 -5.949 -7.707 1.00 0.77 C ATOM 258 CD ARG A 19 7.498 -5.892 -9.207 1.00 1.40 C ATOM 259 NE ARG A 19 6.267 -5.616 -9.951 1.00 1.97 N ATOM 260 CZ ARG A 19 6.225 -5.010 -11.135 1.00 2.87 C ATOM 261 NH1 ARG A 19 7.341 -4.585 -11.708 1.00 3.42 N ATOM 262 NH2 ARG A 19 5.058 -4.829 -11.734 1.00 3.66 N ATOM 0 H ARG A 19 8.997 -4.026 -6.066 1.00 0.25 H new ATOM 0 HA ARG A 19 7.624 -3.306 -8.579 1.00 0.24 H new ATOM 0 HB2 ARG A 19 6.601 -4.709 -6.093 1.00 0.34 H new ATOM 0 HB3 ARG A 19 5.719 -4.470 -7.587 1.00 0.34 H new ATOM 0 HG2 ARG A 19 8.194 -6.188 -7.199 1.00 0.77 H new ATOM 0 HG3 ARG A 19 6.559 -6.752 -7.480 1.00 0.77 H new ATOM 0 HD2 ARG A 19 8.235 -5.120 -9.427 1.00 1.40 H new ATOM 0 HD3 ARG A 19 7.919 -6.840 -9.543 1.00 1.40 H new ATOM 0 HE ARG A 19 5.383 -5.908 -9.534 1.00 1.97 H new ATOM 0 HH11 ARG A 19 8.238 -4.722 -11.242 1.00 3.42 H new ATOM 0 HH12 ARG A 19 7.304 -4.121 -12.616 1.00 3.42 H new ATOM 0 HH21 ARG A 19 4.200 -5.153 -11.288 1.00 3.66 H new ATOM 0 HH22 ARG A 19 5.017 -4.365 -12.642 1.00 3.66 H new ATOM 276 N SER A 20 6.015 -1.564 -7.530 1.00 0.35 N ATOM 277 CA SER A 20 5.327 -0.418 -6.962 1.00 0.41 C ATOM 278 C SER A 20 4.077 -0.867 -6.215 1.00 0.41 C ATOM 279 O SER A 20 3.100 -1.306 -6.828 1.00 0.54 O ATOM 280 CB SER A 20 4.956 0.574 -8.064 1.00 0.60 C ATOM 281 OG SER A 20 6.114 1.051 -8.730 1.00 1.04 O ATOM 0 H SER A 20 5.687 -1.845 -8.454 1.00 0.35 H new ATOM 0 HA SER A 20 5.996 0.075 -6.256 1.00 0.41 H new ATOM 0 HB2 SER A 20 4.291 0.094 -8.782 1.00 0.60 H new ATOM 0 HB3 SER A 20 4.408 1.413 -7.634 1.00 0.60 H new ATOM 0 HG SER A 20 5.851 1.683 -9.432 1.00 1.04 H new ATOM 287 N TYR A 21 4.109 -0.768 -4.898 1.00 0.35 N ATOM 288 CA TYR A 21 2.983 -1.183 -4.089 1.00 0.42 C ATOM 289 C TYR A 21 2.336 0.018 -3.419 1.00 0.39 C ATOM 290 O TYR A 21 2.857 1.136 -3.465 1.00 0.41 O ATOM 291 CB TYR A 21 3.404 -2.230 -3.036 1.00 0.49 C ATOM 292 CG TYR A 21 4.269 -1.717 -1.891 1.00 0.48 C ATOM 293 CD1 TYR A 21 3.765 -0.831 -0.941 1.00 0.80 C ATOM 294 CD2 TYR A 21 5.576 -2.150 -1.742 1.00 0.71 C ATOM 295 CE1 TYR A 21 4.544 -0.391 0.113 1.00 0.86 C ATOM 296 CE2 TYR A 21 6.361 -1.715 -0.693 1.00 0.80 C ATOM 297 CZ TYR A 21 5.845 -0.837 0.230 1.00 0.66 C ATOM 298 OH TYR A 21 6.630 -0.409 1.276 1.00 0.82 O ATOM 0 H TYR A 21 4.902 -0.404 -4.369 1.00 0.35 H new ATOM 0 HA TYR A 21 2.252 -1.649 -4.749 1.00 0.42 H new ATOM 0 HB2 TYR A 21 2.502 -2.673 -2.613 1.00 0.49 H new ATOM 0 HB3 TYR A 21 3.945 -3.029 -3.543 1.00 0.49 H new ATOM 0 HD1 TYR A 21 2.747 -0.482 -1.030 1.00 0.80 H new ATOM 0 HD2 TYR A 21 5.989 -2.842 -2.461 1.00 0.71 H new ATOM 0 HE1 TYR A 21 4.137 0.297 0.840 1.00 0.86 H new ATOM 0 HE2 TYR A 21 7.379 -2.064 -0.598 1.00 0.80 H new ATOM 0 HH TYR A 21 7.517 -0.820 1.209 1.00 0.82 H new ATOM 308 N TYR A 22 1.196 -0.217 -2.790 1.00 0.39 N ATOM 309 CA TYR A 22 0.547 0.808 -2.002 1.00 0.38 C ATOM 310 C TYR A 22 0.308 0.290 -0.594 1.00 0.35 C ATOM 311 O TYR A 22 -0.198 -0.819 -0.407 1.00 0.45 O ATOM 312 CB TYR A 22 -0.770 1.250 -2.639 1.00 0.48 C ATOM 313 CG TYR A 22 -0.607 1.793 -4.041 1.00 0.59 C ATOM 314 CD1 TYR A 22 0.027 3.008 -4.262 1.00 0.74 C ATOM 315 CD2 TYR A 22 -1.093 1.101 -5.141 1.00 0.72 C ATOM 316 CE1 TYR A 22 0.178 3.513 -5.538 1.00 0.88 C ATOM 317 CE2 TYR A 22 -0.948 1.600 -6.420 1.00 0.86 C ATOM 318 CZ TYR A 22 -0.316 2.808 -6.612 1.00 0.90 C ATOM 319 OH TYR A 22 -0.184 3.314 -7.883 1.00 1.07 O ATOM 0 H TYR A 22 0.704 -1.110 -2.812 1.00 0.39 H new ATOM 0 HA TYR A 22 1.201 1.679 -1.962 1.00 0.38 H new ATOM 0 HB2 TYR A 22 -1.456 0.403 -2.663 1.00 0.48 H new ATOM 0 HB3 TYR A 22 -1.229 2.014 -2.012 1.00 0.48 H new ATOM 0 HD1 TYR A 22 0.409 3.568 -3.421 1.00 0.74 H new ATOM 0 HD2 TYR A 22 -1.594 0.155 -4.994 1.00 0.72 H new ATOM 0 HE1 TYR A 22 0.681 4.456 -5.693 1.00 0.88 H new ATOM 0 HE2 TYR A 22 -1.328 1.046 -7.265 1.00 0.86 H new ATOM 0 HH TYR A 22 -0.365 2.607 -8.537 1.00 1.07 H new ATOM 329 N VAL A 23 0.707 1.071 0.389 1.00 0.34 N ATOM 330 CA VAL A 23 0.512 0.686 1.773 1.00 0.38 C ATOM 331 C VAL A 23 -0.619 1.488 2.403 1.00 0.24 C ATOM 332 O VAL A 23 -0.584 2.723 2.449 1.00 0.24 O ATOM 333 CB VAL A 23 1.814 0.835 2.603 1.00 0.54 C ATOM 334 CG1 VAL A 23 2.435 2.213 2.424 1.00 0.58 C ATOM 335 CG2 VAL A 23 1.539 0.568 4.073 1.00 0.66 C ATOM 0 H VAL A 23 1.166 1.972 0.257 1.00 0.34 H new ATOM 0 HA VAL A 23 0.237 -0.369 1.780 1.00 0.38 H new ATOM 0 HB VAL A 23 2.527 0.097 2.236 1.00 0.54 H new ATOM 0 HG11 VAL A 23 3.345 2.282 3.020 1.00 0.58 H new ATOM 0 HG12 VAL A 23 2.677 2.369 1.373 1.00 0.58 H new ATOM 0 HG13 VAL A 23 1.728 2.976 2.751 1.00 0.58 H new ATOM 0 HG21 VAL A 23 2.463 0.677 4.642 1.00 0.66 H new ATOM 0 HG22 VAL A 23 0.801 1.281 4.440 1.00 0.66 H new ATOM 0 HG23 VAL A 23 1.156 -0.445 4.193 1.00 0.66 H new ATOM 345 N ASP A 24 -1.634 0.775 2.855 1.00 0.29 N ATOM 346 CA ASP A 24 -2.761 1.387 3.534 1.00 0.33 C ATOM 347 C ASP A 24 -2.352 1.827 4.928 1.00 0.37 C ATOM 348 O ASP A 24 -1.899 1.014 5.722 1.00 0.61 O ATOM 349 CB ASP A 24 -3.929 0.403 3.630 1.00 0.53 C ATOM 350 CG ASP A 24 -5.022 0.906 4.546 1.00 1.32 C ATOM 351 OD1 ASP A 24 -5.404 2.088 4.425 1.00 1.97 O ATOM 352 OD2 ASP A 24 -5.485 0.130 5.407 1.00 1.68 O ATOM 0 H ASP A 24 -1.701 -0.239 2.763 1.00 0.29 H new ATOM 0 HA ASP A 24 -3.078 2.256 2.958 1.00 0.33 H new ATOM 0 HB2 ASP A 24 -4.341 0.231 2.635 1.00 0.53 H new ATOM 0 HB3 ASP A 24 -3.564 -0.557 3.994 1.00 0.53 H new ATOM 357 N HIS A 25 -2.476 3.114 5.213 1.00 0.44 N ATOM 358 CA HIS A 25 -2.143 3.629 6.536 1.00 0.54 C ATOM 359 C HIS A 25 -3.297 3.457 7.523 1.00 0.49 C ATOM 360 O HIS A 25 -3.120 3.670 8.721 1.00 0.60 O ATOM 361 CB HIS A 25 -1.726 5.100 6.472 1.00 0.74 C ATOM 362 CG HIS A 25 -0.361 5.314 5.892 1.00 0.82 C ATOM 363 ND1 HIS A 25 0.789 4.840 6.484 1.00 1.00 N ATOM 364 CD2 HIS A 25 0.036 5.954 4.768 1.00 0.84 C ATOM 365 CE1 HIS A 25 1.831 5.178 5.750 1.00 1.09 C ATOM 366 NE2 HIS A 25 1.408 5.857 4.702 1.00 0.98 N ATOM 0 H HIS A 25 -2.803 3.819 4.552 1.00 0.44 H new ATOM 0 HA HIS A 25 -1.299 3.041 6.896 1.00 0.54 H new ATOM 0 HB2 HIS A 25 -2.455 5.650 5.876 1.00 0.74 H new ATOM 0 HB3 HIS A 25 -1.754 5.521 7.477 1.00 0.74 H new ATOM 0 HD1 HIS A 25 0.828 4.310 7.355 1.00 1.00 H new ATOM 0 HD2 HIS A 25 -0.605 6.450 4.054 1.00 0.84 H new ATOM 0 HE1 HIS A 25 2.861 4.938 5.971 1.00 1.09 H new ATOM 375 N ASN A 26 -4.472 3.075 7.026 1.00 0.57 N ATOM 376 CA ASN A 26 -5.639 2.894 7.885 1.00 0.71 C ATOM 377 C ASN A 26 -5.489 1.620 8.703 1.00 0.66 C ATOM 378 O ASN A 26 -5.620 1.635 9.925 1.00 0.71 O ATOM 379 CB ASN A 26 -6.934 2.844 7.065 1.00 1.01 C ATOM 380 CG ASN A 26 -7.234 4.145 6.338 1.00 1.35 C ATOM 381 OD1 ASN A 26 -7.877 5.044 6.882 1.00 2.08 O ATOM 382 ND2 ASN A 26 -6.783 4.246 5.097 1.00 1.29 N ATOM 0 H ASN A 26 -4.640 2.886 6.038 1.00 0.57 H new ATOM 0 HA ASN A 26 -5.700 3.750 8.557 1.00 0.71 H new ATOM 0 HB2 ASN A 26 -6.864 2.036 6.337 1.00 1.01 H new ATOM 0 HB3 ASN A 26 -7.766 2.605 7.727 1.00 1.01 H new ATOM 0 HD21 ASN A 26 -6.964 5.091 4.556 1.00 1.29 H new ATOM 0 HD22 ASN A 26 -6.254 3.479 4.683 1.00 1.29 H new ATOM 389 N SER A 27 -5.209 0.518 8.022 1.00 0.74 N ATOM 390 CA SER A 27 -4.964 -0.750 8.690 1.00 0.83 C ATOM 391 C SER A 27 -3.461 -0.976 8.841 1.00 0.73 C ATOM 392 O SER A 27 -3.017 -1.917 9.499 1.00 0.92 O ATOM 393 CB SER A 27 -5.589 -1.884 7.880 1.00 1.09 C ATOM 394 OG SER A 27 -6.870 -1.516 7.385 1.00 1.53 O ATOM 0 H SER A 27 -5.146 0.478 7.005 1.00 0.74 H new ATOM 0 HA SER A 27 -5.416 -0.730 9.682 1.00 0.83 H new ATOM 0 HB2 SER A 27 -4.935 -2.143 7.047 1.00 1.09 H new ATOM 0 HB3 SER A 27 -5.679 -2.773 8.504 1.00 1.09 H new ATOM 0 HG SER A 27 -6.764 -0.911 6.622 1.00 1.53 H new ATOM 400 N LYS A 28 -2.696 -0.097 8.206 1.00 0.58 N ATOM 401 CA LYS A 28 -1.238 -0.164 8.193 1.00 0.67 C ATOM 402 C LYS A 28 -0.777 -1.490 7.620 1.00 0.71 C ATOM 403 O LYS A 28 -0.302 -2.378 8.331 1.00 1.02 O ATOM 404 CB LYS A 28 -0.647 0.105 9.580 1.00 0.87 C ATOM 405 CG LYS A 28 -0.913 1.527 10.054 1.00 0.96 C ATOM 406 CD LYS A 28 -0.185 1.864 11.346 1.00 1.52 C ATOM 407 CE LYS A 28 -0.616 0.975 12.498 1.00 2.26 C ATOM 408 NZ LYS A 28 -0.107 1.486 13.798 1.00 2.89 N ATOM 0 H LYS A 28 -3.073 0.691 7.680 1.00 0.58 H new ATOM 0 HA LYS A 28 -0.864 0.627 7.543 1.00 0.67 H new ATOM 0 HB2 LYS A 28 -1.070 -0.600 10.296 1.00 0.87 H new ATOM 0 HB3 LYS A 28 0.428 -0.073 9.555 1.00 0.87 H new ATOM 0 HG2 LYS A 28 -0.607 2.227 9.277 1.00 0.96 H new ATOM 0 HG3 LYS A 28 -1.985 1.662 10.201 1.00 0.96 H new ATOM 0 HD2 LYS A 28 0.889 1.761 11.193 1.00 1.52 H new ATOM 0 HD3 LYS A 28 -0.372 2.906 11.605 1.00 1.52 H new ATOM 0 HE2 LYS A 28 -1.704 0.919 12.529 1.00 2.26 H new ATOM 0 HE3 LYS A 28 -0.249 -0.038 12.335 1.00 2.26 H new ATOM 0 HZ1 LYS A 28 -0.419 0.856 14.565 1.00 2.89 H new ATOM 0 HZ2 LYS A 28 0.932 1.516 13.776 1.00 2.89 H new ATOM 0 HZ3 LYS A 28 -0.478 2.443 13.964 1.00 2.89 H new ATOM 422 N THR A 29 -0.954 -1.616 6.314 1.00 0.62 N ATOM 423 CA THR A 29 -0.710 -2.862 5.613 1.00 0.75 C ATOM 424 C THR A 29 -0.219 -2.601 4.191 1.00 0.68 C ATOM 425 O THR A 29 -0.860 -1.884 3.422 1.00 0.83 O ATOM 426 CB THR A 29 -2.005 -3.695 5.556 1.00 0.92 C ATOM 427 OG1 THR A 29 -2.530 -3.860 6.876 1.00 1.41 O ATOM 428 CG2 THR A 29 -1.769 -5.057 4.926 1.00 1.77 C ATOM 0 H THR A 29 -1.271 -0.856 5.712 1.00 0.62 H new ATOM 0 HA THR A 29 0.060 -3.410 6.156 1.00 0.75 H new ATOM 0 HB THR A 29 -2.722 -3.158 4.935 1.00 0.92 H new ATOM 0 HG1 THR A 29 -2.158 -4.673 7.277 1.00 1.41 H new ATOM 0 HG21 THR A 29 -2.705 -5.615 4.904 1.00 1.77 H new ATOM 0 HG22 THR A 29 -1.399 -4.928 3.909 1.00 1.77 H new ATOM 0 HG23 THR A 29 -1.033 -5.607 5.513 1.00 1.77 H new ATOM 436 N THR A 30 0.916 -3.183 3.855 1.00 0.63 N ATOM 437 CA THR A 30 1.481 -3.065 2.523 1.00 0.64 C ATOM 438 C THR A 30 0.881 -4.117 1.589 1.00 0.68 C ATOM 439 O THR A 30 0.832 -5.302 1.928 1.00 0.96 O ATOM 440 CB THR A 30 3.016 -3.212 2.588 1.00 0.89 C ATOM 441 OG1 THR A 30 3.589 -2.031 3.155 1.00 1.55 O ATOM 442 CG2 THR A 30 3.620 -3.460 1.221 1.00 1.38 C ATOM 0 H THR A 30 1.472 -3.750 4.495 1.00 0.63 H new ATOM 0 HA THR A 30 1.238 -2.080 2.125 1.00 0.64 H new ATOM 0 HB THR A 30 3.239 -4.077 3.213 1.00 0.89 H new ATOM 0 HG1 THR A 30 4.413 -1.804 2.675 1.00 1.55 H new ATOM 0 HG21 THR A 30 4.702 -3.557 1.313 1.00 1.38 H new ATOM 0 HG22 THR A 30 3.208 -4.378 0.802 1.00 1.38 H new ATOM 0 HG23 THR A 30 3.386 -2.624 0.563 1.00 1.38 H new ATOM 450 N THR A 31 0.407 -3.682 0.426 1.00 0.56 N ATOM 451 CA THR A 31 -0.178 -4.598 -0.536 1.00 0.70 C ATOM 452 C THR A 31 0.149 -4.162 -1.965 1.00 0.52 C ATOM 453 O THR A 31 0.572 -3.029 -2.195 1.00 0.73 O ATOM 454 CB THR A 31 -1.711 -4.708 -0.349 1.00 1.13 C ATOM 455 OG1 THR A 31 -2.238 -5.760 -1.168 1.00 1.79 O ATOM 456 CG2 THR A 31 -2.407 -3.393 -0.686 1.00 1.44 C ATOM 0 H THR A 31 0.418 -2.706 0.131 1.00 0.56 H new ATOM 0 HA THR A 31 0.257 -5.582 -0.360 1.00 0.70 H new ATOM 0 HB THR A 31 -1.902 -4.937 0.699 1.00 1.13 H new ATOM 0 HG1 THR A 31 -3.208 -5.820 -1.040 1.00 1.79 H new ATOM 0 HG21 THR A 31 -3.482 -3.504 -0.545 1.00 1.44 H new ATOM 0 HG22 THR A 31 -2.034 -2.606 -0.031 1.00 1.44 H new ATOM 0 HG23 THR A 31 -2.203 -3.129 -1.724 1.00 1.44 H new ATOM 464 N TRP A 32 -0.044 -5.077 -2.906 1.00 0.51 N ATOM 465 CA TRP A 32 0.234 -4.833 -4.321 1.00 0.51 C ATOM 466 C TRP A 32 -0.637 -3.715 -4.891 1.00 1.01 C ATOM 467 O TRP A 32 -1.529 -3.197 -4.217 1.00 1.61 O ATOM 468 CB TRP A 32 0.059 -6.117 -5.138 1.00 0.75 C ATOM 469 CG TRP A 32 -0.872 -7.103 -4.504 1.00 1.63 C ATOM 470 CD1 TRP A 32 -0.510 -8.182 -3.757 1.00 2.54 C ATOM 471 CD2 TRP A 32 -2.303 -7.103 -4.552 1.00 2.20 C ATOM 472 NE1 TRP A 32 -1.623 -8.857 -3.335 1.00 3.61 N ATOM 473 CE2 TRP A 32 -2.741 -8.214 -3.806 1.00 3.42 C ATOM 474 CE3 TRP A 32 -3.256 -6.275 -5.147 1.00 1.94 C ATOM 475 CZ2 TRP A 32 -4.089 -8.518 -3.644 1.00 4.29 C ATOM 476 CZ3 TRP A 32 -4.593 -6.574 -4.986 1.00 2.79 C ATOM 477 CH2 TRP A 32 -5.001 -7.686 -4.239 1.00 3.93 C ATOM 0 H TRP A 32 -0.399 -6.013 -2.712 1.00 0.51 H new ATOM 0 HA TRP A 32 1.272 -4.509 -4.393 1.00 0.51 H new ATOM 0 HB2 TRP A 32 -0.316 -5.860 -6.129 1.00 0.75 H new ATOM 0 HB3 TRP A 32 1.033 -6.586 -5.277 1.00 0.75 H new ATOM 0 HD1 TRP A 32 0.508 -8.464 -3.530 1.00 2.54 H new ATOM 0 HE1 TRP A 32 -1.622 -9.701 -2.763 1.00 3.61 H new ATOM 0 HE3 TRP A 32 -2.952 -5.414 -5.724 1.00 1.94 H new ATOM 0 HZ2 TRP A 32 -4.405 -9.377 -3.071 1.00 4.29 H new ATOM 0 HZ3 TRP A 32 -5.338 -5.940 -5.444 1.00 2.79 H new ATOM 0 HH2 TRP A 32 -6.056 -7.892 -4.130 1.00 3.93 H new ATOM 488 N SER A 33 -0.372 -3.370 -6.146 1.00 1.63 N ATOM 489 CA SER A 33 -0.963 -2.200 -6.780 1.00 2.24 C ATOM 490 C SER A 33 -2.498 -2.232 -6.746 1.00 1.53 C ATOM 491 O SER A 33 -3.138 -3.094 -7.351 1.00 1.63 O ATOM 492 CB SER A 33 -0.472 -2.109 -8.225 1.00 3.57 C ATOM 493 OG SER A 33 0.932 -2.328 -8.294 1.00 4.34 O ATOM 0 H SER A 33 0.259 -3.895 -6.752 1.00 1.63 H new ATOM 0 HA SER A 33 -0.649 -1.320 -6.219 1.00 2.24 H new ATOM 0 HB2 SER A 33 -0.991 -2.846 -8.838 1.00 3.57 H new ATOM 0 HB3 SER A 33 -0.713 -1.128 -8.635 1.00 3.57 H new ATOM 0 HG SER A 33 1.380 -1.799 -7.601 1.00 4.34 H new ATOM 499 N LYS A 34 -3.059 -1.285 -6.004 1.00 1.77 N ATOM 500 CA LYS A 34 -4.497 -1.082 -5.915 1.00 1.47 C ATOM 501 C LYS A 34 -4.908 0.058 -6.845 1.00 1.59 C ATOM 502 O LYS A 34 -4.041 0.738 -7.392 1.00 2.57 O ATOM 503 CB LYS A 34 -4.914 -0.784 -4.467 1.00 2.63 C ATOM 504 CG LYS A 34 -4.653 -1.920 -3.485 1.00 3.48 C ATOM 505 CD LYS A 34 -5.169 -3.267 -3.980 1.00 3.93 C ATOM 506 CE LYS A 34 -6.632 -3.225 -4.411 1.00 4.11 C ATOM 507 NZ LYS A 34 -7.559 -2.846 -3.310 1.00 5.34 N ATOM 0 H LYS A 34 -2.519 -0.628 -5.440 1.00 1.77 H new ATOM 0 HA LYS A 34 -5.007 -1.994 -6.226 1.00 1.47 H new ATOM 0 HB2 LYS A 34 -4.382 0.104 -4.125 1.00 2.63 H new ATOM 0 HB3 LYS A 34 -5.977 -0.544 -4.451 1.00 2.63 H new ATOM 0 HG2 LYS A 34 -3.581 -1.994 -3.300 1.00 3.48 H new ATOM 0 HG3 LYS A 34 -5.126 -1.684 -2.532 1.00 3.48 H new ATOM 0 HD2 LYS A 34 -4.558 -3.597 -4.820 1.00 3.93 H new ATOM 0 HD3 LYS A 34 -5.050 -4.008 -3.189 1.00 3.93 H new ATOM 0 HE2 LYS A 34 -6.742 -2.514 -5.230 1.00 4.11 H new ATOM 0 HE3 LYS A 34 -6.918 -4.203 -4.797 1.00 4.11 H new ATOM 0 HZ1 LYS A 34 -8.536 -2.836 -3.667 1.00 5.34 H new ATOM 0 HZ2 LYS A 34 -7.480 -3.537 -2.537 1.00 5.34 H new ATOM 0 HZ3 LYS A 34 -7.310 -1.900 -2.956 1.00 5.34 H new ATOM 521 N PRO A 35 -6.228 0.255 -7.066 1.00 1.21 N ATOM 522 CA PRO A 35 -6.759 1.270 -7.992 1.00 1.89 C ATOM 523 C PRO A 35 -6.070 2.624 -7.865 1.00 2.45 C ATOM 524 O PRO A 35 -5.875 3.136 -6.765 1.00 2.49 O ATOM 525 CB PRO A 35 -8.233 1.398 -7.567 1.00 1.88 C ATOM 526 CG PRO A 35 -8.300 0.701 -6.254 1.00 1.58 C ATOM 527 CD PRO A 35 -7.334 -0.427 -6.389 1.00 1.33 C ATOM 0 HA PRO A 35 -6.607 0.974 -9.030 1.00 1.89 H new ATOM 0 HB2 PRO A 35 -8.532 2.442 -7.478 1.00 1.88 H new ATOM 0 HB3 PRO A 35 -8.899 0.937 -8.296 1.00 1.88 H new ATOM 0 HG2 PRO A 35 -8.024 1.366 -5.436 1.00 1.58 H new ATOM 0 HG3 PRO A 35 -9.307 0.340 -6.046 1.00 1.58 H new ATOM 0 HD2 PRO A 35 -7.039 -0.839 -5.424 1.00 1.33 H new ATOM 0 HD3 PRO A 35 -7.737 -1.251 -6.978 1.00 1.33 H new ATOM 535 N THR A 36 -5.700 3.190 -8.999 1.00 3.40 N ATOM 536 CA THR A 36 -5.074 4.499 -9.034 1.00 4.19 C ATOM 537 C THR A 36 -5.646 5.320 -10.189 1.00 4.67 C ATOM 538 O THR A 36 -5.666 4.863 -11.334 1.00 5.40 O ATOM 539 CB THR A 36 -3.543 4.387 -9.198 1.00 5.30 C ATOM 540 OG1 THR A 36 -3.019 3.430 -8.268 1.00 5.82 O ATOM 541 CG2 THR A 36 -2.873 5.734 -8.964 1.00 5.70 C ATOM 0 H THR A 36 -5.824 2.759 -9.915 1.00 3.40 H new ATOM 0 HA THR A 36 -5.285 4.994 -8.086 1.00 4.19 H new ATOM 0 HB THR A 36 -3.334 4.062 -10.217 1.00 5.30 H new ATOM 0 HG1 THR A 36 -2.045 3.524 -8.216 1.00 5.82 H new ATOM 0 HG21 THR A 36 -1.795 5.630 -9.085 1.00 5.70 H new ATOM 0 HG22 THR A 36 -3.251 6.459 -9.685 1.00 5.70 H new ATOM 0 HG23 THR A 36 -3.093 6.079 -7.954 1.00 5.70 H new ATOM 549 N MET A 37 -6.147 6.508 -9.884 1.00 4.62 N ATOM 550 CA MET A 37 -6.600 7.416 -10.922 1.00 5.37 C ATOM 551 C MET A 37 -5.392 8.086 -11.555 1.00 5.55 C ATOM 552 O MET A 37 -4.387 8.331 -10.881 1.00 5.60 O ATOM 553 CB MET A 37 -7.550 8.477 -10.354 1.00 6.04 C ATOM 554 CG MET A 37 -8.860 7.915 -9.828 1.00 6.06 C ATOM 555 SD MET A 37 -9.976 9.203 -9.223 1.00 7.08 S ATOM 556 CE MET A 37 -8.958 9.985 -7.972 1.00 7.62 C ATOM 0 H MET A 37 -6.249 6.862 -8.933 1.00 4.62 H new ATOM 0 HA MET A 37 -7.147 6.846 -11.673 1.00 5.37 H new ATOM 0 HB2 MET A 37 -7.044 9.008 -9.548 1.00 6.04 H new ATOM 0 HB3 MET A 37 -7.767 9.210 -11.132 1.00 6.04 H new ATOM 0 HG2 MET A 37 -9.355 7.354 -10.621 1.00 6.06 H new ATOM 0 HG3 MET A 37 -8.652 7.212 -9.022 1.00 6.06 H new ATOM 0 HE1 MET A 37 -9.589 10.568 -7.301 1.00 7.62 H new ATOM 0 HE2 MET A 37 -8.431 9.220 -7.401 1.00 7.62 H new ATOM 0 HE3 MET A 37 -8.233 10.643 -8.452 1.00 7.62 H new ATOM 566 N GLN A 38 -5.476 8.366 -12.843 1.00 6.03 N ATOM 567 CA GLN A 38 -4.374 8.997 -13.545 1.00 6.59 C ATOM 568 C GLN A 38 -4.374 10.494 -13.287 1.00 6.87 C ATOM 569 O GLN A 38 -4.869 11.276 -14.102 1.00 7.41 O ATOM 570 CB GLN A 38 -4.449 8.722 -15.050 1.00 7.34 C ATOM 571 CG GLN A 38 -4.478 7.244 -15.407 1.00 7.36 C ATOM 572 CD GLN A 38 -3.256 6.488 -14.922 1.00 8.03 C ATOM 573 OE1 GLN A 38 -2.153 6.705 -15.473 1.00 8.19 O ATOM 574 NE2 GLN A 38 -3.389 5.664 -13.996 1.00 8.59 N ATOM 0 H GLN A 38 -6.292 8.167 -13.422 1.00 6.03 H new ATOM 0 HA GLN A 38 -3.445 8.571 -13.167 1.00 6.59 H new ATOM 0 HB2 GLN A 38 -5.342 9.200 -15.452 1.00 7.34 H new ATOM 0 HB3 GLN A 38 -3.592 9.186 -15.537 1.00 7.34 H new ATOM 0 HG2 GLN A 38 -5.372 6.791 -14.978 1.00 7.36 H new ATOM 0 HG3 GLN A 38 -4.556 7.140 -16.489 1.00 7.36 H new ATOM 0 HE21 GLN A 38 -4.305 5.516 -13.573 1.00 8.59 H new ATOM 0 HE22 GLN A 38 -2.582 5.138 -13.661 1.00 8.59 H new ATOM 581 N ASP A 39 -3.871 10.877 -12.123 1.00 6.76 N ATOM 582 CA ASP A 39 -3.732 12.279 -11.778 1.00 7.25 C ATOM 583 C ASP A 39 -2.278 12.693 -11.933 1.00 7.82 C ATOM 584 O ASP A 39 -1.885 13.064 -13.056 1.00 7.96 O ATOM 585 CB ASP A 39 -4.198 12.551 -10.341 1.00 7.16 C ATOM 586 CG ASP A 39 -5.697 12.402 -10.142 1.00 7.40 C ATOM 587 OD1 ASP A 39 -6.457 12.615 -11.110 1.00 7.83 O ATOM 588 OD2 ASP A 39 -6.118 12.106 -9.001 1.00 7.38 O ATOM 589 OXT ASP A 39 -1.528 12.620 -10.938 1.00 8.33 O ATOM 0 H ASP A 39 -3.552 10.232 -11.400 1.00 6.76 H new ATOM 0 HA ASP A 39 -4.361 12.862 -12.451 1.00 7.25 H new ATOM 0 HB2 ASP A 39 -3.682 11.868 -9.667 1.00 7.16 H new ATOM 0 HB3 ASP A 39 -3.902 13.561 -10.059 1.00 7.16 H new TER 594 ASP A 39 ATOM 595 N ALA B 40 -10.429 -7.217 1.894 1.00 8.90 N ATOM 596 CA ALA B 40 -10.266 -6.038 2.763 1.00 7.99 C ATOM 597 C ALA B 40 -8.792 -5.820 3.076 1.00 7.25 C ATOM 598 O ALA B 40 -7.981 -6.737 2.937 1.00 7.25 O ATOM 599 CB ALA B 40 -11.066 -6.218 4.044 1.00 8.04 C ATOM 0 HA ALA B 40 -10.643 -5.157 2.243 1.00 7.99 H new ATOM 0 HB1 ALA B 40 -10.938 -5.341 4.679 1.00 8.04 H new ATOM 0 HB2 ALA B 40 -12.121 -6.339 3.800 1.00 8.04 H new ATOM 0 HB3 ALA B 40 -10.712 -7.103 4.573 1.00 8.04 H new ATOM 607 N PRO B 41 -8.406 -4.602 3.472 1.00 6.88 N ATOM 608 CA PRO B 41 -7.042 -4.332 3.919 1.00 6.45 C ATOM 609 C PRO B 41 -6.730 -5.057 5.228 1.00 5.54 C ATOM 610 O PRO B 41 -7.639 -5.581 5.882 1.00 5.79 O ATOM 611 CB PRO B 41 -7.010 -2.811 4.121 1.00 6.83 C ATOM 612 CG PRO B 41 -8.223 -2.292 3.422 1.00 7.21 C ATOM 613 CD PRO B 41 -9.240 -3.392 3.500 1.00 7.21 C ATOM 0 HA PRO B 41 -6.298 -4.680 3.203 1.00 6.45 H new ATOM 0 HB2 PRO B 41 -7.027 -2.555 5.180 1.00 6.83 H new ATOM 0 HB3 PRO B 41 -6.101 -2.378 3.704 1.00 6.83 H new ATOM 0 HG2 PRO B 41 -8.591 -1.384 3.900 1.00 7.21 H new ATOM 0 HG3 PRO B 41 -7.999 -2.039 2.386 1.00 7.21 H new ATOM 0 HD2 PRO B 41 -9.835 -3.330 4.411 1.00 7.21 H new ATOM 0 HD3 PRO B 41 -9.937 -3.360 2.662 1.00 7.21 H new ATOM 621 N LEU B 42 -5.445 -5.093 5.582 1.00 4.77 N ATOM 622 CA LEU B 42 -4.962 -5.717 6.824 1.00 4.11 C ATOM 623 C LEU B 42 -4.900 -7.250 6.725 1.00 4.15 C ATOM 624 O LEU B 42 -4.190 -7.893 7.496 1.00 4.16 O ATOM 625 CB LEU B 42 -5.828 -5.293 8.018 1.00 4.50 C ATOM 626 CG LEU B 42 -5.313 -5.714 9.394 1.00 4.70 C ATOM 627 CD1 LEU B 42 -3.958 -5.084 9.676 1.00 4.99 C ATOM 628 CD2 LEU B 42 -6.311 -5.323 10.471 1.00 4.92 C ATOM 0 H LEU B 42 -4.701 -4.688 5.014 1.00 4.77 H new ATOM 0 HA LEU B 42 -3.943 -5.362 6.980 1.00 4.11 H new ATOM 0 HB2 LEU B 42 -5.927 -4.208 8.004 1.00 4.50 H new ATOM 0 HB3 LEU B 42 -6.828 -5.706 7.883 1.00 4.50 H new ATOM 0 HG LEU B 42 -5.195 -6.798 9.401 1.00 4.70 H new ATOM 0 HD11 LEU B 42 -3.609 -5.396 10.660 1.00 4.99 H new ATOM 0 HD12 LEU B 42 -3.243 -5.405 8.919 1.00 4.99 H new ATOM 0 HD13 LEU B 42 -4.049 -3.998 9.651 1.00 4.99 H new ATOM 0 HD21 LEU B 42 -5.932 -5.629 11.446 1.00 4.92 H new ATOM 0 HD22 LEU B 42 -6.454 -4.242 10.460 1.00 4.92 H new ATOM 0 HD23 LEU B 42 -7.264 -5.817 10.281 1.00 4.92 H new HETATM 640 N SEP B 43 -5.632 -7.834 5.777 1.00 4.54 N HETATM 641 CA SEP B 43 -5.677 -9.292 5.646 1.00 4.83 C HETATM 642 CB SEP B 43 -6.841 -9.751 4.760 1.00 5.22 C HETATM 643 OG SEP B 43 -8.087 -9.326 5.312 1.00 5.79 O HETATM 644 C SEP B 43 -4.358 -9.882 5.107 1.00 4.40 C HETATM 645 O SEP B 43 -3.704 -10.651 5.810 1.00 4.06 O HETATM 646 P SEP B 43 -9.223 -9.865 4.315 1.00 6.49 P HETATM 647 O1P SEP B 43 -9.155 -11.339 4.232 1.00 7.04 O HETATM 648 O2P SEP B 43 -10.671 -9.435 4.848 1.00 7.25 O HETATM 649 O3P SEP B 43 -8.999 -9.258 2.845 1.00 6.23 O HETATM 0 HB3 SEP B 43 -6.724 -9.344 3.756 1.00 5.22 H new HETATM 0 HB2 SEP B 43 -6.829 -10.837 4.667 1.00 5.22 H new HETATM 0 HA SEP B 43 -5.830 -9.670 6.657 1.00 4.83 H new HETATM 0 H SEP B 43 -6.328 -7.258 5.304 1.00 4.54 H new ATOM 654 N PRO B 44 -3.945 -9.549 3.859 1.00 4.70 N ATOM 655 CA PRO B 44 -2.816 -10.212 3.208 1.00 4.47 C ATOM 656 C PRO B 44 -1.453 -9.730 3.707 1.00 3.52 C ATOM 657 O PRO B 44 -0.795 -10.421 4.487 1.00 3.57 O ATOM 658 CB PRO B 44 -2.989 -9.864 1.716 1.00 5.16 C ATOM 659 CG PRO B 44 -4.261 -9.080 1.619 1.00 5.99 C ATOM 660 CD PRO B 44 -4.520 -8.521 2.986 1.00 5.58 C ATOM 0 HA PRO B 44 -2.823 -11.281 3.419 1.00 4.47 H new ATOM 0 HB2 PRO B 44 -2.143 -9.282 1.351 1.00 5.16 H new ATOM 0 HB3 PRO B 44 -3.040 -10.767 1.108 1.00 5.16 H new ATOM 0 HG2 PRO B 44 -4.169 -8.281 0.884 1.00 5.99 H new ATOM 0 HG3 PRO B 44 -5.086 -9.716 1.297 1.00 5.99 H new ATOM 0 HD2 PRO B 44 -4.040 -7.553 3.127 1.00 5.58 H new ATOM 0 HD3 PRO B 44 -5.585 -8.379 3.172 1.00 5.58 H new ATOM 668 N MET B 45 -1.046 -8.537 3.262 1.00 3.11 N ATOM 669 CA MET B 45 0.290 -8.009 3.546 1.00 2.45 C ATOM 670 C MET B 45 1.352 -9.007 3.076 1.00 2.31 C ATOM 671 O MET B 45 2.082 -9.590 3.877 1.00 2.77 O ATOM 672 CB MET B 45 0.462 -7.699 5.040 1.00 2.72 C ATOM 673 CG MET B 45 1.724 -6.914 5.359 1.00 2.99 C ATOM 674 SD MET B 45 1.886 -6.536 7.117 1.00 3.85 S ATOM 675 CE MET B 45 1.913 -8.189 7.813 1.00 4.73 C ATOM 0 H MET B 45 -1.628 -7.916 2.700 1.00 3.11 H new ATOM 0 HA MET B 45 0.413 -7.073 3.001 1.00 2.45 H new ATOM 0 HB2 MET B 45 -0.404 -7.135 5.387 1.00 2.72 H new ATOM 0 HB3 MET B 45 0.477 -8.636 5.597 1.00 2.72 H new ATOM 0 HG2 MET B 45 2.594 -7.485 5.033 1.00 2.99 H new ATOM 0 HG3 MET B 45 1.722 -5.984 4.791 1.00 2.99 H new ATOM 0 HE1 MET B 45 2.354 -8.157 8.809 1.00 4.73 H new ATOM 0 HE2 MET B 45 0.895 -8.573 7.879 1.00 4.73 H new ATOM 0 HE3 MET B 45 2.507 -8.843 7.174 1.00 4.73 H new HETATM 685 N SEP B 46 1.407 -9.215 1.770 1.00 1.81 N HETATM 686 CA SEP B 46 2.270 -10.232 1.190 1.00 1.78 C HETATM 687 CB SEP B 46 1.581 -10.853 -0.020 1.00 1.93 C HETATM 688 OG SEP B 46 0.347 -11.444 0.396 1.00 2.33 O HETATM 689 C SEP B 46 3.665 -9.698 0.810 1.00 1.41 C HETATM 690 O SEP B 46 4.652 -10.420 0.972 1.00 1.54 O HETATM 691 P SEP B 46 -0.336 -12.083 -0.904 1.00 2.58 P HETATM 692 O1P SEP B 46 0.565 -13.104 -1.475 1.00 2.78 O HETATM 693 O2P SEP B 46 -1.733 -12.767 -0.508 1.00 3.04 O HETATM 694 O3P SEP B 46 -0.605 -10.942 -1.997 1.00 2.29 O HETATM 0 HB3 SEP B 46 1.397 -10.093 -0.779 1.00 1.93 H new HETATM 0 HB2 SEP B 46 2.225 -11.607 -0.474 1.00 1.93 H new HETATM 0 HA SEP B 46 2.437 -10.992 1.953 1.00 1.78 H new HETATM 0 H SEP B 46 0.496 -9.022 1.354 1.00 1.81 H new ATOM 699 N PRO B 47 3.781 -8.458 0.260 1.00 1.04 N ATOM 700 CA PRO B 47 5.083 -7.816 0.009 1.00 0.80 C ATOM 701 C PRO B 47 6.101 -7.977 1.145 1.00 0.94 C ATOM 702 O PRO B 47 5.732 -8.189 2.301 1.00 1.47 O ATOM 703 CB PRO B 47 4.693 -6.353 -0.145 1.00 0.91 C ATOM 704 CG PRO B 47 3.385 -6.413 -0.832 1.00 0.77 C ATOM 705 CD PRO B 47 2.676 -7.602 -0.235 1.00 1.00 C ATOM 0 HA PRO B 47 5.587 -8.261 -0.849 1.00 0.80 H new ATOM 0 HB2 PRO B 47 4.616 -5.855 0.821 1.00 0.91 H new ATOM 0 HB3 PRO B 47 5.429 -5.801 -0.730 1.00 0.91 H new ATOM 0 HG2 PRO B 47 2.816 -5.497 -0.675 1.00 0.77 H new ATOM 0 HG3 PRO B 47 3.511 -6.530 -1.908 1.00 0.77 H new ATOM 0 HD2 PRO B 47 2.007 -7.305 0.573 1.00 1.00 H new ATOM 0 HD3 PRO B 47 2.069 -8.121 -0.977 1.00 1.00 H new ATOM 713 N PRO B 48 7.399 -7.849 0.793 1.00 0.85 N ATOM 714 CA PRO B 48 8.549 -8.013 1.695 1.00 1.10 C ATOM 715 C PRO B 48 8.290 -7.651 3.163 1.00 1.45 C ATOM 716 O PRO B 48 8.600 -8.441 4.058 1.00 2.43 O ATOM 717 CB PRO B 48 9.561 -7.061 1.069 1.00 1.11 C ATOM 718 CG PRO B 48 9.314 -7.175 -0.402 1.00 1.11 C ATOM 719 CD PRO B 48 7.857 -7.525 -0.573 1.00 1.10 C ATOM 0 HA PRO B 48 8.857 -9.056 1.767 1.00 1.10 H new ATOM 0 HB2 PRO B 48 9.415 -6.039 1.419 1.00 1.11 H new ATOM 0 HB3 PRO B 48 10.583 -7.343 1.324 1.00 1.11 H new ATOM 0 HG2 PRO B 48 9.548 -6.238 -0.907 1.00 1.11 H new ATOM 0 HG3 PRO B 48 9.950 -7.943 -0.843 1.00 1.11 H new ATOM 0 HD2 PRO B 48 7.294 -6.692 -0.995 1.00 1.10 H new ATOM 0 HD3 PRO B 48 7.727 -8.371 -1.248 1.00 1.10 H new ATOM 727 N GLY B 49 7.744 -6.468 3.425 1.00 1.35 N ATOM 728 CA GLY B 49 7.448 -6.118 4.797 1.00 1.99 C ATOM 729 C GLY B 49 7.014 -4.680 4.982 1.00 1.73 C ATOM 730 O GLY B 49 7.163 -3.852 4.086 1.00 2.17 O ATOM 0 H GLY B 49 7.507 -5.762 2.728 1.00 1.35 H new ATOM 0 HA2 GLY B 49 6.662 -6.775 5.168 1.00 1.99 H new ATOM 0 HA3 GLY B 49 8.332 -6.302 5.408 1.00 1.99 H new ATOM 734 N TYR B 50 6.470 -4.407 6.164 1.00 1.63 N ATOM 735 CA TYR B 50 6.052 -3.067 6.569 1.00 1.69 C ATOM 736 C TYR B 50 5.719 -3.071 8.053 1.00 2.07 C ATOM 737 O TYR B 50 6.112 -2.171 8.795 1.00 2.57 O ATOM 738 CB TYR B 50 4.823 -2.595 5.782 1.00 1.52 C ATOM 739 CG TYR B 50 4.289 -1.249 6.238 1.00 1.37 C ATOM 740 CD1 TYR B 50 4.845 -0.056 5.779 1.00 1.46 C ATOM 741 CD2 TYR B 50 3.221 -1.175 7.129 1.00 1.60 C ATOM 742 CE1 TYR B 50 4.356 1.167 6.201 1.00 1.69 C ATOM 743 CE2 TYR B 50 2.727 0.045 7.553 1.00 1.84 C ATOM 744 CZ TYR B 50 3.298 1.213 7.088 1.00 1.84 C ATOM 745 OH TYR B 50 2.805 2.433 7.501 1.00 2.32 O ATOM 0 H TYR B 50 6.305 -5.118 6.877 1.00 1.63 H new ATOM 0 HA TYR B 50 6.874 -2.382 6.361 1.00 1.69 H new ATOM 0 HB2 TYR B 50 5.080 -2.535 4.724 1.00 1.52 H new ATOM 0 HB3 TYR B 50 4.033 -3.341 5.876 1.00 1.52 H new ATOM 0 HD1 TYR B 50 5.670 -0.087 5.083 1.00 1.46 H new ATOM 0 HD2 TYR B 50 2.771 -2.086 7.495 1.00 1.60 H new ATOM 0 HE1 TYR B 50 4.800 2.083 5.838 1.00 1.69 H new ATOM 0 HE2 TYR B 50 1.898 0.084 8.245 1.00 1.84 H new ATOM 0 HH TYR B 50 2.061 2.292 8.123 1.00 2.32 H new ATOM 755 N LYS B 51 4.981 -4.095 8.471 1.00 2.51 N ATOM 756 CA LYS B 51 4.509 -4.209 9.845 1.00 3.23 C ATOM 757 C LYS B 51 5.685 -4.219 10.820 1.00 3.82 C ATOM 758 O LYS B 51 6.635 -4.984 10.653 1.00 3.96 O ATOM 759 CB LYS B 51 3.681 -5.481 9.993 1.00 3.31 C ATOM 760 CG LYS B 51 2.431 -5.310 10.839 1.00 3.80 C ATOM 761 CD LYS B 51 1.562 -4.176 10.311 1.00 3.53 C ATOM 762 CE LYS B 51 0.210 -4.123 11.004 1.00 3.21 C ATOM 763 NZ LYS B 51 -0.663 -5.247 10.586 1.00 3.48 N ATOM 0 H LYS B 51 4.695 -4.866 7.868 1.00 2.51 H new ATOM 0 HA LYS B 51 3.886 -3.346 10.080 1.00 3.23 H new ATOM 0 HB2 LYS B 51 3.392 -5.831 9.002 1.00 3.31 H new ATOM 0 HB3 LYS B 51 4.304 -6.258 10.436 1.00 3.31 H new ATOM 0 HG2 LYS B 51 1.860 -6.239 10.842 1.00 3.80 H new ATOM 0 HG3 LYS B 51 2.712 -5.106 11.872 1.00 3.80 H new ATOM 0 HD2 LYS B 51 2.079 -3.227 10.453 1.00 3.53 H new ATOM 0 HD3 LYS B 51 1.415 -4.302 9.238 1.00 3.53 H new ATOM 0 HE2 LYS B 51 0.353 -4.155 12.084 1.00 3.21 H new ATOM 0 HE3 LYS B 51 -0.280 -3.177 10.775 1.00 3.21 H new ATOM 0 HZ1 LYS B 51 -1.588 -5.160 11.052 1.00 3.48 H new ATOM 0 HZ2 LYS B 51 -0.792 -5.222 9.554 1.00 3.48 H new ATOM 0 HZ3 LYS B 51 -0.222 -6.149 10.858 1.00 3.48 H new ATOM 777 N LEU B 52 5.599 -3.380 11.846 1.00 4.46 N ATOM 778 CA LEU B 52 6.715 -3.145 12.762 1.00 5.18 C ATOM 779 C LEU B 52 6.745 -4.179 13.892 1.00 5.72 C ATOM 780 O LEU B 52 7.455 -4.001 14.886 1.00 5.95 O ATOM 781 CB LEU B 52 6.617 -1.734 13.365 1.00 5.76 C ATOM 782 CG LEU B 52 6.592 -0.566 12.363 1.00 6.15 C ATOM 783 CD1 LEU B 52 5.207 -0.392 11.756 1.00 6.38 C ATOM 784 CD2 LEU B 52 7.025 0.723 13.039 1.00 6.79 C ATOM 0 H LEU B 52 4.759 -2.845 12.068 1.00 4.46 H new ATOM 0 HA LEU B 52 7.636 -3.239 12.187 1.00 5.18 H new ATOM 0 HB2 LEU B 52 5.713 -1.683 13.973 1.00 5.76 H new ATOM 0 HB3 LEU B 52 7.462 -1.590 14.038 1.00 5.76 H new ATOM 0 HG LEU B 52 7.292 -0.801 11.561 1.00 6.15 H new ATOM 0 HD11 LEU B 52 5.220 0.440 11.052 1.00 6.38 H new ATOM 0 HD12 LEU B 52 4.922 -1.305 11.233 1.00 6.38 H new ATOM 0 HD13 LEU B 52 4.486 -0.187 12.547 1.00 6.38 H new ATOM 0 HD21 LEU B 52 7.002 1.539 12.316 1.00 6.79 H new ATOM 0 HD22 LEU B 52 6.347 0.948 13.862 1.00 6.79 H new ATOM 0 HD23 LEU B 52 8.038 0.609 13.425 1.00 6.79 H new ATOM 796 N VAL B 53 5.987 -5.252 13.732 1.00 6.25 N ATOM 797 CA VAL B 53 5.929 -6.307 14.732 1.00 7.03 C ATOM 798 C VAL B 53 6.421 -7.631 14.150 1.00 7.40 C ATOM 799 O VAL B 53 7.405 -8.184 14.679 1.00 7.82 O ATOM 800 CB VAL B 53 4.504 -6.474 15.321 1.00 7.89 C ATOM 801 CG1 VAL B 53 4.158 -5.291 16.213 1.00 8.67 C ATOM 802 CG2 VAL B 53 3.453 -6.630 14.221 1.00 7.98 C ATOM 803 OXT VAL B 53 5.847 -8.088 13.137 1.00 7.54 O ATOM 0 H VAL B 53 5.400 -5.416 12.914 1.00 6.25 H new ATOM 0 HA VAL B 53 6.589 -6.012 15.548 1.00 7.03 H new ATOM 0 HB VAL B 53 4.499 -7.386 15.918 1.00 7.89 H new ATOM 0 HG11 VAL B 53 3.155 -5.423 16.619 1.00 8.67 H new ATOM 0 HG12 VAL B 53 4.876 -5.230 17.031 1.00 8.67 H new ATOM 0 HG13 VAL B 53 4.195 -4.372 15.629 1.00 8.67 H new ATOM 0 HG21 VAL B 53 2.468 -6.745 14.673 1.00 7.98 H new ATOM 0 HG22 VAL B 53 3.459 -5.746 13.584 1.00 7.98 H new ATOM 0 HG23 VAL B 53 3.682 -7.511 13.621 1.00 7.98 H new TER 813 VAL B 53