USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 432 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 2 TYR OH : rot 180:sc= -0.471 USER MOD Single : A 4 THR OG1 : rot 180:sc=0.000228 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -5.49! C(o=-5.5!,f=-9.8!) USER MOD Single : A 12 GLN : amide:sc= -0.0535 X(o=-0.053,f=-0.053) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -53:sc= 0.0572 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HE2:sc= -4.27! C(o=-4.3!,f=-12!) USER MOD Single : A 46 SER OG : rot -16:sc= -1.16! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 2.239 5.977 -11.763 1.00 0.00 N ATOM 21 CA TYR A 2 1.750 6.561 -10.482 1.00 0.00 C ATOM 22 C TYR A 2 0.348 6.024 -10.184 1.00 0.00 C ATOM 23 O TYR A 2 -0.509 5.988 -11.045 1.00 0.00 O ATOM 24 CB TYR A 2 1.706 8.089 -10.606 1.00 0.00 C ATOM 25 CG TYR A 2 1.019 8.684 -9.394 1.00 0.00 C ATOM 26 CD1 TYR A 2 1.563 8.489 -8.118 1.00 0.00 C ATOM 27 CD2 TYR A 2 -0.160 9.427 -9.546 1.00 0.00 C ATOM 28 CE1 TYR A 2 0.929 9.039 -6.997 1.00 0.00 C ATOM 29 CE2 TYR A 2 -0.792 9.975 -8.424 1.00 0.00 C ATOM 30 CZ TYR A 2 -0.248 9.782 -7.150 1.00 0.00 C ATOM 31 OH TYR A 2 -0.872 10.322 -6.046 1.00 0.00 O ATOM 0 HA TYR A 2 2.422 6.285 -9.669 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.718 8.485 -10.693 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.174 8.374 -11.513 1.00 0.00 H new ATOM 0 HD1 TYR A 2 2.470 7.915 -7.999 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.581 9.577 -10.529 1.00 0.00 H new ATOM 0 HE1 TYR A 2 1.348 8.890 -6.013 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -1.700 10.547 -8.542 1.00 0.00 H new ATOM 0 HH TYR A 2 -1.675 10.808 -6.329 1.00 0.00 H new ATOM 41 N LEU A 3 0.107 5.611 -8.965 1.00 0.00 N ATOM 42 CA LEU A 3 -1.240 5.076 -8.592 1.00 0.00 C ATOM 43 C LEU A 3 -1.629 5.616 -7.215 1.00 0.00 C ATOM 44 O LEU A 3 -0.913 5.450 -6.247 1.00 0.00 O ATOM 45 CB LEU A 3 -1.187 3.544 -8.532 1.00 0.00 C ATOM 46 CG LEU A 3 -1.083 2.953 -9.952 1.00 0.00 C ATOM 47 CD1 LEU A 3 -0.497 1.540 -9.879 1.00 0.00 C ATOM 48 CD2 LEU A 3 -2.471 2.879 -10.606 1.00 0.00 C ATOM 0 H LEU A 3 0.789 5.621 -8.207 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.973 5.387 -9.336 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.332 3.227 -7.936 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.080 3.162 -8.037 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.437 3.598 -10.548 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.424 1.124 -10.884 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.496 1.580 -9.430 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.145 0.909 -9.271 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.379 2.460 -11.608 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.123 2.245 -10.005 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.897 3.880 -10.670 1.00 0.00 H new ATOM 60 N THR A 4 -2.757 6.264 -7.117 1.00 0.00 N ATOM 61 CA THR A 4 -3.188 6.811 -5.800 1.00 0.00 C ATOM 62 C THR A 4 -3.381 5.660 -4.812 1.00 0.00 C ATOM 63 O THR A 4 -3.539 4.520 -5.197 1.00 0.00 O ATOM 64 CB THR A 4 -4.508 7.567 -5.969 1.00 0.00 C ATOM 65 OG1 THR A 4 -4.431 8.395 -7.120 1.00 0.00 O ATOM 66 CG2 THR A 4 -4.766 8.430 -4.732 1.00 0.00 C ATOM 0 H THR A 4 -3.398 6.438 -7.891 1.00 0.00 H new ATOM 0 HA THR A 4 -2.427 7.493 -5.421 1.00 0.00 H new ATOM 0 HB THR A 4 -5.324 6.854 -6.087 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.276 8.879 -7.232 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.706 8.968 -4.853 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.824 7.793 -3.849 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.952 9.145 -4.611 1.00 0.00 H new ATOM 74 N LEU A 5 -3.374 5.948 -3.542 1.00 0.00 N ATOM 75 CA LEU A 5 -3.562 4.870 -2.529 1.00 0.00 C ATOM 76 C LEU A 5 -4.786 4.040 -2.901 1.00 0.00 C ATOM 77 O LEU A 5 -4.684 2.890 -3.281 1.00 0.00 O ATOM 78 CB LEU A 5 -3.769 5.513 -1.150 1.00 0.00 C ATOM 79 CG LEU A 5 -3.897 4.424 -0.053 1.00 0.00 C ATOM 80 CD1 LEU A 5 -3.593 5.027 1.338 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.320 3.804 -0.042 1.00 0.00 C ATOM 0 H LEU A 5 -3.246 6.885 -3.159 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.685 4.224 -2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.931 6.171 -0.920 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.666 6.132 -1.162 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.175 3.639 -0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.686 4.252 2.099 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.578 5.425 1.348 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.300 5.830 1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.380 3.044 0.737 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.055 4.584 0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.526 3.348 -1.010 1.00 0.00 H new ATOM 93 N GLN A 6 -5.942 4.619 -2.779 1.00 0.00 N ATOM 94 CA GLN A 6 -7.200 3.885 -3.108 1.00 0.00 C ATOM 95 C GLN A 6 -7.029 3.114 -4.424 1.00 0.00 C ATOM 96 O GLN A 6 -7.526 2.015 -4.577 1.00 0.00 O ATOM 97 CB GLN A 6 -8.348 4.894 -3.239 1.00 0.00 C ATOM 98 CG GLN A 6 -7.820 6.176 -3.884 1.00 0.00 C ATOM 99 CD GLN A 6 -8.994 7.069 -4.288 1.00 0.00 C ATOM 100 OE1 GLN A 6 -9.665 6.805 -5.266 1.00 0.00 O ATOM 101 NE2 GLN A 6 -9.273 8.123 -3.570 1.00 0.00 N ATOM 0 H GLN A 6 -6.076 5.579 -2.462 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.426 3.174 -2.314 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.151 4.473 -3.844 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.769 5.113 -2.258 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.171 6.705 -3.186 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.217 5.933 -4.759 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.710 8.345 -2.749 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.054 8.725 -3.830 1.00 0.00 H new ATOM 110 N GLU A 7 -6.333 3.678 -5.372 1.00 0.00 N ATOM 111 CA GLU A 7 -6.137 2.972 -6.671 1.00 0.00 C ATOM 112 C GLU A 7 -5.047 1.908 -6.517 1.00 0.00 C ATOM 113 O GLU A 7 -5.172 0.802 -7.004 1.00 0.00 O ATOM 114 CB GLU A 7 -5.718 3.982 -7.741 1.00 0.00 C ATOM 115 CG GLU A 7 -6.909 4.877 -8.093 1.00 0.00 C ATOM 116 CD GLU A 7 -6.416 6.112 -8.849 1.00 0.00 C ATOM 117 OE1 GLU A 7 -5.285 6.091 -9.304 1.00 0.00 O ATOM 118 OE2 GLU A 7 -7.178 7.058 -8.960 1.00 0.00 O ATOM 0 H GLU A 7 -5.892 4.595 -5.305 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.070 2.493 -6.968 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.888 4.589 -7.378 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.366 3.460 -8.631 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.624 4.325 -8.704 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.431 5.178 -7.185 1.00 0.00 H new ATOM 125 N TRP A 8 -3.980 2.237 -5.842 1.00 0.00 N ATOM 126 CA TRP A 8 -2.874 1.254 -5.650 1.00 0.00 C ATOM 127 C TRP A 8 -3.454 -0.103 -5.242 1.00 0.00 C ATOM 128 O TRP A 8 -3.053 -1.136 -5.743 1.00 0.00 O ATOM 129 CB TRP A 8 -1.938 1.765 -4.553 1.00 0.00 C ATOM 130 CG TRP A 8 -0.883 0.745 -4.270 1.00 0.00 C ATOM 131 CD1 TRP A 8 0.152 0.447 -5.091 1.00 0.00 C ATOM 132 CD2 TRP A 8 -0.737 -0.111 -3.100 1.00 0.00 C ATOM 133 NE1 TRP A 8 0.922 -0.537 -4.497 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.415 -0.911 -3.270 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.484 -0.266 -1.918 1.00 0.00 C ATOM 136 CZ2 TRP A 8 0.812 -1.835 -2.306 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.086 -1.197 -0.944 1.00 0.00 C ATOM 138 CH2 TRP A 8 0.061 -1.979 -1.139 1.00 0.00 C ATOM 0 H TRP A 8 -3.825 3.149 -5.413 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.320 1.138 -6.582 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.476 2.702 -4.864 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.506 1.975 -3.647 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.345 0.902 -6.051 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.762 -0.937 -4.915 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.368 0.334 -1.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.696 -2.436 -2.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.667 -1.311 -0.040 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.363 -2.692 -0.386 1.00 0.00 H new ATOM 149 N ASN A 9 -4.397 -0.110 -4.342 1.00 0.00 N ATOM 150 CA ASN A 9 -5.002 -1.401 -3.911 1.00 0.00 C ATOM 151 C ASN A 9 -6.002 -1.863 -4.973 1.00 0.00 C ATOM 152 O ASN A 9 -6.238 -3.043 -5.150 1.00 0.00 O ATOM 153 CB ASN A 9 -5.721 -1.204 -2.573 1.00 0.00 C ATOM 154 CG ASN A 9 -6.905 -0.252 -2.758 1.00 0.00 C ATOM 155 OD1 ASN A 9 -7.745 -0.464 -3.610 1.00 0.00 O ATOM 156 ND2 ASN A 9 -7.010 0.796 -1.988 1.00 0.00 N ATOM 0 H ASN A 9 -4.775 0.721 -3.887 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.223 -2.154 -3.792 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -6.070 -2.164 -2.192 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.029 -0.800 -1.834 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.796 1.436 -2.102 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.306 0.976 -1.272 1.00 0.00 H new ATOM 163 N ALA A 10 -6.589 -0.941 -5.686 1.00 0.00 N ATOM 164 CA ALA A 10 -7.572 -1.323 -6.740 1.00 0.00 C ATOM 165 C ALA A 10 -6.894 -2.227 -7.772 1.00 0.00 C ATOM 166 O ALA A 10 -7.547 -2.899 -8.546 1.00 0.00 O ATOM 167 CB ALA A 10 -8.089 -0.062 -7.431 1.00 0.00 C ATOM 0 H ALA A 10 -6.430 0.061 -5.584 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.404 -1.858 -6.283 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.808 -0.338 -8.202 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.574 0.582 -6.697 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.255 0.471 -7.887 1.00 0.00 H new ATOM 173 N ARG A 11 -5.588 -2.252 -7.791 1.00 0.00 N ATOM 174 CA ARG A 11 -4.869 -3.113 -8.776 1.00 0.00 C ATOM 175 C ARG A 11 -4.674 -4.509 -8.181 1.00 0.00 C ATOM 176 O ARG A 11 -4.451 -5.470 -8.891 1.00 0.00 O ATOM 177 CB ARG A 11 -3.501 -2.502 -9.087 1.00 0.00 C ATOM 178 CG ARG A 11 -3.667 -1.032 -9.488 1.00 0.00 C ATOM 179 CD ARG A 11 -4.630 -0.916 -10.676 1.00 0.00 C ATOM 180 NE ARG A 11 -4.378 0.364 -11.396 1.00 0.00 N ATOM 181 CZ ARG A 11 -4.859 0.543 -12.596 1.00 0.00 C ATOM 182 NH1 ARG A 11 -5.561 -0.397 -13.166 1.00 0.00 N ATOM 183 NH2 ARG A 11 -4.637 1.664 -13.228 1.00 0.00 N ATOM 0 H ARG A 11 -4.987 -1.713 -7.167 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.454 -3.182 -9.693 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.851 -2.579 -8.215 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.020 -3.056 -9.893 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.048 -0.457 -8.644 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.698 -0.607 -9.752 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.493 -1.759 -11.353 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.662 -0.952 -10.326 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.830 1.100 -10.951 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.735 -1.273 -12.674 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.936 -0.256 -14.104 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.088 2.400 -12.784 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.013 1.804 -14.166 1.00 0.00 H new ATOM 197 N GLN A 12 -4.756 -4.629 -6.885 1.00 0.00 N ATOM 198 CA GLN A 12 -4.575 -5.963 -6.247 1.00 0.00 C ATOM 199 C GLN A 12 -5.816 -6.823 -6.499 1.00 0.00 C ATOM 200 O GLN A 12 -6.923 -6.327 -6.570 1.00 0.00 O ATOM 201 CB GLN A 12 -4.370 -5.785 -4.742 1.00 0.00 C ATOM 202 CG GLN A 12 -3.180 -4.856 -4.494 1.00 0.00 C ATOM 203 CD GLN A 12 -1.883 -5.572 -4.875 1.00 0.00 C ATOM 204 OE1 GLN A 12 -1.401 -6.410 -4.138 1.00 0.00 O ATOM 205 NE2 GLN A 12 -1.295 -5.278 -6.001 1.00 0.00 N ATOM 0 H GLN A 12 -4.941 -3.861 -6.240 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.702 -6.455 -6.675 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.270 -5.369 -4.289 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.194 -6.752 -4.272 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.289 -3.944 -5.080 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.149 -4.559 -3.446 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.700 -4.575 -6.619 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.430 -5.751 -6.264 1.00 0.00 H new ATOM 214 N ARG A 13 -5.638 -8.108 -6.638 1.00 0.00 N ATOM 215 CA ARG A 13 -6.805 -9.001 -6.889 1.00 0.00 C ATOM 216 C ARG A 13 -7.581 -9.214 -5.588 1.00 0.00 C ATOM 217 O ARG A 13 -8.666 -9.761 -5.585 1.00 0.00 O ATOM 218 CB ARG A 13 -6.306 -10.354 -7.405 1.00 0.00 C ATOM 219 CG ARG A 13 -5.794 -10.207 -8.847 1.00 0.00 C ATOM 220 CD ARG A 13 -6.961 -9.944 -9.818 1.00 0.00 C ATOM 221 NE ARG A 13 -6.612 -10.487 -11.160 1.00 0.00 N ATOM 222 CZ ARG A 13 -7.545 -10.656 -12.056 1.00 0.00 C ATOM 223 NH1 ARG A 13 -8.784 -10.356 -11.773 1.00 0.00 N ATOM 224 NH2 ARG A 13 -7.241 -11.128 -13.233 1.00 0.00 N ATOM 0 H ARG A 13 -4.734 -8.579 -6.589 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.458 -8.541 -7.630 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.508 -10.726 -6.763 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.112 -11.087 -7.369 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.078 -9.387 -8.902 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.265 -11.113 -9.144 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.872 -10.415 -9.447 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.160 -8.874 -9.886 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.645 -10.726 -11.378 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.022 -9.990 -10.851 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.514 -10.488 -12.474 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.274 -11.365 -13.453 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.971 -11.260 -13.933 1.00 0.00 H new ATOM 238 N ARG A 14 -7.033 -8.795 -4.478 1.00 0.00 N ATOM 239 CA ARG A 14 -7.740 -8.981 -3.175 1.00 0.00 C ATOM 240 C ARG A 14 -7.377 -7.837 -2.223 1.00 0.00 C ATOM 241 O ARG A 14 -6.658 -8.028 -1.263 1.00 0.00 O ATOM 242 CB ARG A 14 -7.310 -10.312 -2.553 1.00 0.00 C ATOM 243 CG ARG A 14 -7.865 -11.469 -3.386 1.00 0.00 C ATOM 244 CD ARG A 14 -7.625 -12.790 -2.654 1.00 0.00 C ATOM 245 NE ARG A 14 -8.248 -13.902 -3.425 1.00 0.00 N ATOM 246 CZ ARG A 14 -7.930 -15.139 -3.160 1.00 0.00 C ATOM 247 NH1 ARG A 14 -7.073 -15.404 -2.212 1.00 0.00 N ATOM 248 NH2 ARG A 14 -8.470 -16.111 -3.842 1.00 0.00 N ATOM 0 H ARG A 14 -6.126 -8.332 -4.416 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.817 -8.983 -3.344 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.222 -10.370 -2.510 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.674 -10.381 -1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.932 -11.326 -3.560 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.383 -11.491 -4.363 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.555 -12.966 -2.540 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.050 -12.745 -1.651 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.924 -13.696 -4.161 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.652 -14.644 -1.678 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.825 -16.371 -2.005 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.141 -15.904 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.222 -17.078 -3.635 1.00 0.00 H new ATOM 262 N PRO A 15 -7.870 -6.655 -2.488 1.00 0.00 N ATOM 263 CA PRO A 15 -7.593 -5.460 -1.642 1.00 0.00 C ATOM 264 C PRO A 15 -8.511 -5.399 -0.416 1.00 0.00 C ATOM 265 O PRO A 15 -9.183 -6.355 -0.086 1.00 0.00 O ATOM 266 CB PRO A 15 -7.876 -4.300 -2.594 1.00 0.00 C ATOM 267 CG PRO A 15 -8.977 -4.803 -3.471 1.00 0.00 C ATOM 268 CD PRO A 15 -8.748 -6.316 -3.625 1.00 0.00 C ATOM 0 HA PRO A 15 -6.582 -5.457 -1.234 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.178 -3.404 -2.051 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.992 -4.038 -3.176 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.952 -4.600 -3.027 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.959 -4.306 -4.441 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.686 -6.869 -3.585 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.278 -6.555 -4.579 1.00 0.00 H new ATOM 276 N ARG A 16 -8.542 -4.281 0.258 1.00 0.00 N ATOM 277 CA ARG A 16 -9.414 -4.148 1.465 1.00 0.00 C ATOM 278 C ARG A 16 -9.867 -2.691 1.596 1.00 0.00 C ATOM 279 O ARG A 16 -9.783 -1.919 0.662 1.00 0.00 O ATOM 280 CB ARG A 16 -8.626 -4.539 2.724 1.00 0.00 C ATOM 281 CG ARG A 16 -8.405 -6.060 2.785 1.00 0.00 C ATOM 282 CD ARG A 16 -9.746 -6.799 2.926 1.00 0.00 C ATOM 283 NE ARG A 16 -9.527 -8.069 3.672 1.00 0.00 N ATOM 284 CZ ARG A 16 -10.543 -8.716 4.172 1.00 0.00 C ATOM 285 NH1 ARG A 16 -11.751 -8.245 4.026 1.00 0.00 N ATOM 286 NH2 ARG A 16 -10.352 -9.833 4.818 1.00 0.00 N ATOM 0 H ARG A 16 -7.999 -3.449 0.025 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.278 -4.804 1.359 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.663 -4.027 2.729 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.166 -4.210 3.612 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.893 -6.395 1.883 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.759 -6.305 3.628 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.467 -6.173 3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -10.165 -7.009 1.942 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.582 -8.433 3.792 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.900 -7.371 3.521 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.546 -8.750 4.417 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.408 -10.201 4.932 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.147 -10.338 5.209 1.00 0.00 H new ATOM 300 N SER A 17 -10.347 -2.309 2.750 1.00 0.00 N ATOM 301 CA SER A 17 -10.805 -0.904 2.941 1.00 0.00 C ATOM 302 C SER A 17 -9.594 0.030 3.033 1.00 0.00 C ATOM 303 O SER A 17 -8.458 -0.401 3.055 1.00 0.00 O ATOM 304 CB SER A 17 -11.620 -0.806 4.230 1.00 0.00 C ATOM 305 OG SER A 17 -12.779 -1.622 4.117 1.00 0.00 O ATOM 0 H SER A 17 -10.441 -2.911 3.568 1.00 0.00 H new ATOM 0 HA SER A 17 -11.423 -0.609 2.093 1.00 0.00 H new ATOM 0 HB2 SER A 17 -11.017 -1.126 5.080 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.907 0.229 4.415 1.00 0.00 H new ATOM 0 HG SER A 17 -13.303 -1.562 4.943 1.00 0.00 H new ATOM 311 N LEU A 18 -9.834 1.311 3.078 1.00 0.00 N ATOM 312 CA LEU A 18 -8.713 2.281 3.160 1.00 0.00 C ATOM 313 C LEU A 18 -8.120 2.263 4.570 1.00 0.00 C ATOM 314 O LEU A 18 -6.957 1.967 4.757 1.00 0.00 O ATOM 315 CB LEU A 18 -9.236 3.681 2.842 1.00 0.00 C ATOM 316 CG LEU A 18 -9.654 3.749 1.367 1.00 0.00 C ATOM 317 CD1 LEU A 18 -10.913 2.897 1.117 1.00 0.00 C ATOM 318 CD2 LEU A 18 -9.929 5.209 0.993 1.00 0.00 C ATOM 0 H LEU A 18 -10.765 1.727 3.061 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.940 2.007 2.442 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.085 3.918 3.483 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.465 4.424 3.047 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.848 3.353 0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.192 2.960 0.065 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.707 1.859 1.377 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.732 3.269 1.732 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.227 5.267 -0.054 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.730 5.601 1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.026 5.800 1.146 1.00 0.00 H new ATOM 330 N GLU A 19 -8.907 2.571 5.567 1.00 0.00 N ATOM 331 CA GLU A 19 -8.373 2.563 6.960 1.00 0.00 C ATOM 332 C GLU A 19 -7.639 1.247 7.199 1.00 0.00 C ATOM 333 O GLU A 19 -6.730 1.166 8.001 1.00 0.00 O ATOM 334 CB GLU A 19 -9.524 2.702 7.960 1.00 0.00 C ATOM 335 CG GLU A 19 -10.038 4.143 7.949 1.00 0.00 C ATOM 336 CD GLU A 19 -9.025 5.052 8.646 1.00 0.00 C ATOM 337 OE1 GLU A 19 -8.030 4.536 9.129 1.00 0.00 O ATOM 338 OE2 GLU A 19 -9.260 6.248 8.686 1.00 0.00 O ATOM 0 H GLU A 19 -9.891 2.826 5.478 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.687 3.399 7.095 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.330 2.015 7.701 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.185 2.433 8.960 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.196 4.476 6.923 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.002 4.200 8.455 1.00 0.00 H new ATOM 345 N THR A 20 -8.007 0.221 6.490 1.00 0.00 N ATOM 346 CA THR A 20 -7.305 -1.072 6.661 1.00 0.00 C ATOM 347 C THR A 20 -5.878 -0.887 6.141 1.00 0.00 C ATOM 348 O THR A 20 -4.924 -1.364 6.724 1.00 0.00 O ATOM 349 CB THR A 20 -8.051 -2.165 5.872 1.00 0.00 C ATOM 350 OG1 THR A 20 -9.102 -2.681 6.673 1.00 0.00 O ATOM 351 CG2 THR A 20 -7.102 -3.311 5.489 1.00 0.00 C ATOM 0 H THR A 20 -8.761 0.223 5.803 1.00 0.00 H new ATOM 0 HA THR A 20 -7.277 -1.379 7.706 1.00 0.00 H new ATOM 0 HB THR A 20 -8.449 -1.723 4.959 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.582 -3.376 6.175 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.653 -4.069 4.933 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.294 -2.922 4.869 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.685 -3.755 6.393 1.00 0.00 H new ATOM 359 N VAL A 21 -5.726 -0.175 5.057 1.00 0.00 N ATOM 360 CA VAL A 21 -4.362 0.066 4.516 1.00 0.00 C ATOM 361 C VAL A 21 -3.580 0.916 5.522 1.00 0.00 C ATOM 362 O VAL A 21 -2.399 0.720 5.722 1.00 0.00 O ATOM 363 CB VAL A 21 -4.460 0.799 3.169 1.00 0.00 C ATOM 364 CG1 VAL A 21 -3.082 1.343 2.771 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.943 -0.179 2.095 1.00 0.00 C ATOM 0 H VAL A 21 -6.487 0.248 4.525 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.849 -0.883 4.359 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.163 1.627 3.261 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.158 1.862 1.815 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.731 2.038 3.534 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.377 0.517 2.681 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.014 0.338 1.138 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.236 -1.005 2.010 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.923 -0.567 2.371 1.00 0.00 H new ATOM 375 N ARG A 22 -4.226 1.856 6.163 1.00 0.00 N ATOM 376 CA ARG A 22 -3.499 2.697 7.152 1.00 0.00 C ATOM 377 C ARG A 22 -2.794 1.780 8.151 1.00 0.00 C ATOM 378 O ARG A 22 -1.692 2.050 8.585 1.00 0.00 O ATOM 379 CB ARG A 22 -4.488 3.603 7.893 1.00 0.00 C ATOM 380 CG ARG A 22 -5.030 4.670 6.931 1.00 0.00 C ATOM 381 CD ARG A 22 -3.904 5.638 6.496 1.00 0.00 C ATOM 382 NE ARG A 22 -4.404 7.051 6.537 1.00 0.00 N ATOM 383 CZ ARG A 22 -5.557 7.379 6.015 1.00 0.00 C ATOM 384 NH1 ARG A 22 -6.251 6.505 5.340 1.00 0.00 N ATOM 385 NH2 ARG A 22 -6.000 8.600 6.140 1.00 0.00 N ATOM 0 H ARG A 22 -5.215 2.074 6.044 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.768 3.321 6.638 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.310 3.010 8.294 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.995 4.080 8.740 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.462 4.189 6.053 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.831 5.230 7.415 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.043 5.528 7.155 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.568 5.391 5.489 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.833 7.771 6.981 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.895 5.557 5.216 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.150 6.769 4.936 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.447 9.294 6.643 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.899 8.860 5.734 1.00 0.00 H new ATOM 399 N ARG A 23 -3.414 0.688 8.507 1.00 0.00 N ATOM 400 CA ARG A 23 -2.772 -0.253 9.459 1.00 0.00 C ATOM 401 C ARG A 23 -1.553 -0.863 8.777 1.00 0.00 C ATOM 402 O ARG A 23 -0.505 -1.020 9.371 1.00 0.00 O ATOM 403 CB ARG A 23 -3.758 -1.360 9.837 1.00 0.00 C ATOM 404 CG ARG A 23 -4.852 -0.783 10.738 1.00 0.00 C ATOM 405 CD ARG A 23 -6.021 -1.767 10.816 1.00 0.00 C ATOM 406 NE ARG A 23 -5.495 -3.160 10.861 1.00 0.00 N ATOM 407 CZ ARG A 23 -6.277 -4.142 11.217 1.00 0.00 C ATOM 408 NH1 ARG A 23 -7.519 -3.902 11.537 1.00 0.00 N ATOM 409 NH2 ARG A 23 -5.818 -5.363 11.253 1.00 0.00 N ATOM 0 H ARG A 23 -4.338 0.409 8.178 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.474 0.274 10.365 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.201 -1.789 8.938 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.236 -2.167 10.352 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.455 -0.594 11.735 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.194 0.174 10.345 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.622 -1.565 11.703 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.674 -1.641 9.953 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.523 -3.346 10.613 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.878 -2.948 11.509 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.131 -4.669 11.815 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.847 -5.550 11.003 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.430 -6.130 11.531 1.00 0.00 H new ATOM 423 N TRP A 24 -1.687 -1.202 7.524 1.00 0.00 N ATOM 424 CA TRP A 24 -0.542 -1.796 6.791 1.00 0.00 C ATOM 425 C TRP A 24 0.644 -0.837 6.855 1.00 0.00 C ATOM 426 O TRP A 24 1.748 -1.216 7.190 1.00 0.00 O ATOM 427 CB TRP A 24 -0.926 -2.026 5.330 1.00 0.00 C ATOM 428 CG TRP A 24 -2.135 -2.908 5.230 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.756 -3.531 6.264 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.874 -3.273 4.033 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.826 -4.256 5.769 1.00 0.00 N ATOM 432 CE2 TRP A 24 -3.939 -4.129 4.399 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.721 -2.947 2.677 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.823 -4.642 3.449 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -3.607 -3.460 1.716 1.00 0.00 C ATOM 436 CH2 TRP A 24 -4.656 -4.307 2.102 1.00 0.00 C ATOM 0 H TRP A 24 -2.542 -1.092 6.979 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.275 -2.749 7.247 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -1.127 -1.070 4.847 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.092 -2.483 4.798 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.463 -3.471 7.302 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.454 -4.816 6.346 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -1.915 -2.296 2.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.630 -5.293 3.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.480 -3.201 0.675 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -5.334 -4.700 1.359 1.00 0.00 H new ATOM 447 N VAL A 25 0.422 0.407 6.531 1.00 0.00 N ATOM 448 CA VAL A 25 1.535 1.396 6.569 1.00 0.00 C ATOM 449 C VAL A 25 2.113 1.451 7.984 1.00 0.00 C ATOM 450 O VAL A 25 3.268 1.773 8.181 1.00 0.00 O ATOM 451 CB VAL A 25 1.004 2.780 6.184 1.00 0.00 C ATOM 452 CG1 VAL A 25 2.146 3.797 6.237 1.00 0.00 C ATOM 453 CG2 VAL A 25 0.431 2.735 4.766 1.00 0.00 C ATOM 0 H VAL A 25 -0.482 0.781 6.242 1.00 0.00 H new ATOM 0 HA VAL A 25 2.312 1.097 5.866 1.00 0.00 H new ATOM 0 HB VAL A 25 0.220 3.073 6.883 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.769 4.782 5.963 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.555 3.833 7.247 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.929 3.501 5.539 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.054 3.721 4.495 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.213 2.441 4.067 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.383 2.011 4.725 1.00 0.00 H new ATOM 463 N ARG A 26 1.321 1.132 8.972 1.00 0.00 N ATOM 464 CA ARG A 26 1.829 1.160 10.374 1.00 0.00 C ATOM 465 C ARG A 26 2.577 -0.143 10.658 1.00 0.00 C ATOM 466 O ARG A 26 3.568 -0.161 11.361 1.00 0.00 O ATOM 467 CB ARG A 26 0.643 1.303 11.338 1.00 0.00 C ATOM 468 CG ARG A 26 1.117 1.173 12.793 1.00 0.00 C ATOM 469 CD ARG A 26 2.262 2.154 13.069 1.00 0.00 C ATOM 470 NE ARG A 26 2.360 2.404 14.534 1.00 0.00 N ATOM 471 CZ ARG A 26 3.431 2.957 15.031 1.00 0.00 C ATOM 472 NH1 ARG A 26 4.420 3.288 14.245 1.00 0.00 N ATOM 473 NH2 ARG A 26 3.516 3.178 16.315 1.00 0.00 N ATOM 0 H ARG A 26 0.345 0.853 8.869 1.00 0.00 H new ATOM 0 HA ARG A 26 2.506 2.003 10.511 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.161 2.270 11.191 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.103 0.538 11.122 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.288 1.371 13.472 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.449 0.153 12.985 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.202 1.747 12.695 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.088 3.091 12.540 1.00 0.00 H new ATOM 0 HE ARG A 26 1.589 2.143 15.149 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.355 3.114 13.242 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.258 3.721 14.634 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.744 2.918 16.929 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.354 3.611 16.704 1.00 0.00 H new ATOM 487 N GLU A 27 2.113 -1.233 10.112 1.00 0.00 N ATOM 488 CA GLU A 27 2.799 -2.534 10.344 1.00 0.00 C ATOM 489 C GLU A 27 4.028 -2.626 9.437 1.00 0.00 C ATOM 490 O GLU A 27 4.684 -3.646 9.366 1.00 0.00 O ATOM 491 CB GLU A 27 1.841 -3.684 10.024 1.00 0.00 C ATOM 492 CG GLU A 27 0.628 -3.613 10.954 1.00 0.00 C ATOM 493 CD GLU A 27 -0.477 -4.525 10.420 1.00 0.00 C ATOM 494 OE1 GLU A 27 -0.930 -4.291 9.312 1.00 0.00 O ATOM 495 OE2 GLU A 27 -0.853 -5.444 11.130 1.00 0.00 O ATOM 0 H GLU A 27 1.287 -1.278 9.515 1.00 0.00 H new ATOM 0 HA GLU A 27 3.108 -2.602 11.387 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.519 -3.624 8.984 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.350 -4.640 10.146 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.910 -3.918 11.962 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.267 -2.587 11.021 1.00 0.00 H new ATOM 502 N SER A 28 4.343 -1.565 8.744 1.00 0.00 N ATOM 503 CA SER A 28 5.528 -1.579 7.841 1.00 0.00 C ATOM 504 C SER A 28 5.351 -2.654 6.765 1.00 0.00 C ATOM 505 O SER A 28 6.307 -3.248 6.306 1.00 0.00 O ATOM 506 CB SER A 28 6.786 -1.868 8.661 1.00 0.00 C ATOM 507 OG SER A 28 7.928 -1.429 7.938 1.00 0.00 O ATOM 0 H SER A 28 3.827 -0.685 8.765 1.00 0.00 H new ATOM 0 HA SER A 28 5.625 -0.607 7.357 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.732 -1.358 9.623 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.861 -2.935 8.869 1.00 0.00 H new ATOM 0 HG SER A 28 7.917 -1.821 7.040 1.00 0.00 H new ATOM 513 N ARG A 29 4.137 -2.907 6.353 1.00 0.00 N ATOM 514 CA ARG A 29 3.900 -3.941 5.300 1.00 0.00 C ATOM 515 C ARG A 29 3.962 -3.277 3.925 1.00 0.00 C ATOM 516 O ARG A 29 4.212 -3.916 2.923 1.00 0.00 O ATOM 517 CB ARG A 29 2.519 -4.570 5.505 1.00 0.00 C ATOM 518 CG ARG A 29 2.537 -5.457 6.760 1.00 0.00 C ATOM 519 CD ARG A 29 3.456 -6.681 6.553 1.00 0.00 C ATOM 520 NE ARG A 29 2.814 -7.898 7.145 1.00 0.00 N ATOM 521 CZ ARG A 29 2.290 -7.875 8.345 1.00 0.00 C ATOM 522 NH1 ARG A 29 2.449 -6.836 9.118 1.00 0.00 N ATOM 523 NH2 ARG A 29 1.643 -8.917 8.789 1.00 0.00 N ATOM 0 H ARG A 29 3.298 -2.442 6.700 1.00 0.00 H new ATOM 0 HA ARG A 29 4.662 -4.717 5.367 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.765 -3.790 5.610 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.245 -5.163 4.632 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.883 -4.877 7.616 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.525 -5.791 6.989 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.639 -6.835 5.490 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.424 -6.504 7.021 1.00 0.00 H new ATOM 0 HE ARG A 29 2.784 -8.762 6.603 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.985 -6.033 8.789 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.037 -6.827 10.051 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.547 -9.746 8.202 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.233 -8.903 9.723 1.00 0.00 H new ATOM 537 N ILE A 30 3.748 -1.991 3.872 1.00 0.00 N ATOM 538 CA ILE A 30 3.804 -1.273 2.566 1.00 0.00 C ATOM 539 C ILE A 30 5.258 -0.889 2.284 1.00 0.00 C ATOM 540 O ILE A 30 5.893 -0.224 3.077 1.00 0.00 O ATOM 541 CB ILE A 30 2.946 -0.003 2.652 1.00 0.00 C ATOM 542 CG1 ILE A 30 1.468 -0.385 2.871 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.096 0.828 1.376 1.00 0.00 C ATOM 544 CD1 ILE A 30 0.811 -0.934 1.586 1.00 0.00 C ATOM 0 H ILE A 30 3.536 -1.404 4.679 1.00 0.00 H new ATOM 0 HA ILE A 30 3.426 -1.911 1.767 1.00 0.00 H new ATOM 0 HB ILE A 30 3.286 0.597 3.496 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.401 -1.134 3.660 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.915 0.490 3.214 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.482 1.725 1.452 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.140 1.113 1.248 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.773 0.239 0.518 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.229 -1.189 1.790 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.852 -0.176 0.804 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.345 -1.825 1.256 1.00 0.00 H new ATOM 556 N PHE A 31 5.801 -1.306 1.166 1.00 0.00 N ATOM 557 CA PHE A 31 7.224 -0.959 0.856 1.00 0.00 C ATOM 558 C PHE A 31 7.406 -0.834 -0.675 1.00 0.00 C ATOM 559 O PHE A 31 7.069 -1.752 -1.396 1.00 0.00 O ATOM 560 CB PHE A 31 8.133 -2.077 1.381 1.00 0.00 C ATOM 561 CG PHE A 31 9.557 -1.577 1.472 1.00 0.00 C ATOM 562 CD1 PHE A 31 10.391 -1.630 0.349 1.00 0.00 C ATOM 563 CD2 PHE A 31 10.040 -1.059 2.680 1.00 0.00 C ATOM 564 CE1 PHE A 31 11.710 -1.166 0.434 1.00 0.00 C ATOM 565 CE2 PHE A 31 11.358 -0.596 2.764 1.00 0.00 C ATOM 566 CZ PHE A 31 12.193 -0.649 1.642 1.00 0.00 C ATOM 0 H PHE A 31 5.325 -1.867 0.460 1.00 0.00 H new ATOM 0 HA PHE A 31 7.482 -0.012 1.330 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.790 -2.407 2.362 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.083 -2.941 0.718 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.018 -2.029 -0.583 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.396 -1.017 3.546 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.354 -1.207 -0.432 1.00 0.00 H new ATOM 0 HE2 PHE A 31 11.731 -0.197 3.696 1.00 0.00 H new ATOM 0 HZ PHE A 31 13.210 -0.291 1.708 1.00 0.00 H new ATOM 576 N PRO A 32 7.941 0.265 -1.196 1.00 0.00 N ATOM 577 CA PRO A 32 8.400 1.469 -0.417 1.00 0.00 C ATOM 578 C PRO A 32 7.216 2.222 0.218 1.00 0.00 C ATOM 579 O PRO A 32 6.082 2.051 -0.181 1.00 0.00 O ATOM 580 CB PRO A 32 9.108 2.353 -1.474 1.00 0.00 C ATOM 581 CG PRO A 32 9.314 1.464 -2.663 1.00 0.00 C ATOM 582 CD PRO A 32 8.172 0.460 -2.631 1.00 0.00 C ATOM 0 HA PRO A 32 9.050 1.195 0.414 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.500 3.220 -1.732 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.058 2.731 -1.097 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.303 2.040 -3.589 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.279 0.960 -2.612 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.284 0.843 -3.134 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.441 -0.473 -3.126 1.00 0.00 H new ATOM 590 N PRO A 33 7.478 3.044 1.201 1.00 0.00 N ATOM 591 CA PRO A 33 6.412 3.824 1.898 1.00 0.00 C ATOM 592 C PRO A 33 5.884 4.980 1.024 1.00 0.00 C ATOM 593 O PRO A 33 6.603 5.509 0.200 1.00 0.00 O ATOM 594 CB PRO A 33 7.127 4.363 3.145 1.00 0.00 C ATOM 595 CG PRO A 33 8.560 4.477 2.736 1.00 0.00 C ATOM 596 CD PRO A 33 8.812 3.324 1.760 1.00 0.00 C ATOM 0 HA PRO A 33 5.536 3.219 2.129 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.723 5.329 3.448 1.00 0.00 H new ATOM 0 HB3 PRO A 33 7.009 3.688 3.993 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.755 5.439 2.262 1.00 0.00 H new ATOM 0 HG3 PRO A 33 9.220 4.408 3.601 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.522 3.605 0.982 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.225 2.452 2.268 1.00 0.00 H new ATOM 604 N PRO A 34 4.644 5.376 1.202 1.00 0.00 N ATOM 605 CA PRO A 34 4.038 6.491 0.412 1.00 0.00 C ATOM 606 C PRO A 34 4.566 7.862 0.860 1.00 0.00 C ATOM 607 O PRO A 34 5.185 7.989 1.896 1.00 0.00 O ATOM 608 CB PRO A 34 2.537 6.360 0.704 1.00 0.00 C ATOM 609 CG PRO A 34 2.471 5.745 2.066 1.00 0.00 C ATOM 610 CD PRO A 34 3.681 4.812 2.168 1.00 0.00 C ATOM 0 HA PRO A 34 4.278 6.427 -0.649 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.043 7.331 0.683 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.042 5.734 -0.038 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.502 6.510 2.841 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.541 5.193 2.200 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.090 4.797 3.178 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.417 3.785 1.916 1.00 0.00 H new ATOM 618 N VAL A 35 4.322 8.886 0.087 1.00 0.00 N ATOM 619 CA VAL A 35 4.808 10.242 0.474 1.00 0.00 C ATOM 620 C VAL A 35 3.865 10.835 1.529 1.00 0.00 C ATOM 621 O VAL A 35 2.667 10.913 1.335 1.00 0.00 O ATOM 622 CB VAL A 35 4.857 11.146 -0.771 1.00 0.00 C ATOM 623 CG1 VAL A 35 3.613 10.912 -1.630 1.00 0.00 C ATOM 624 CG2 VAL A 35 4.920 12.624 -0.356 1.00 0.00 C ATOM 0 H VAL A 35 3.809 8.843 -0.793 1.00 0.00 H new ATOM 0 HA VAL A 35 5.811 10.171 0.894 1.00 0.00 H new ATOM 0 HB VAL A 35 5.750 10.900 -1.346 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.652 11.554 -2.510 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.578 9.869 -1.943 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.721 11.146 -1.050 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.954 13.251 -1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.036 12.875 0.231 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.814 12.796 0.243 1.00 0.00 H new ATOM 634 N LYS A 36 4.403 11.255 2.642 1.00 0.00 N ATOM 635 CA LYS A 36 3.560 11.848 3.705 1.00 0.00 C ATOM 636 C LYS A 36 3.234 13.292 3.329 1.00 0.00 C ATOM 637 O LYS A 36 3.808 14.230 3.849 1.00 0.00 O ATOM 638 CB LYS A 36 4.331 11.816 5.028 1.00 0.00 C ATOM 639 CG LYS A 36 4.771 10.365 5.364 1.00 0.00 C ATOM 640 CD LYS A 36 6.242 10.155 4.983 1.00 0.00 C ATOM 641 CE LYS A 36 6.594 8.669 5.084 1.00 0.00 C ATOM 642 NZ LYS A 36 8.076 8.507 5.045 1.00 0.00 N ATOM 0 H LYS A 36 5.399 11.210 2.857 1.00 0.00 H new ATOM 0 HA LYS A 36 2.634 11.283 3.813 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.206 12.462 4.962 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.706 12.208 5.830 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.632 10.173 6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.144 9.654 4.827 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.420 10.513 3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.885 10.737 5.643 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.196 8.252 6.009 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.135 8.119 4.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.317 7.498 5.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.444 8.891 4.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.502 9.020 5.843 1.00 0.00 H new ATOM 656 N ASP A 37 2.326 13.474 2.414 1.00 0.00 N ATOM 657 CA ASP A 37 1.962 14.851 1.977 1.00 0.00 C ATOM 658 C ASP A 37 1.327 15.624 3.143 1.00 0.00 C ATOM 659 O ASP A 37 0.164 15.976 3.109 1.00 0.00 O ATOM 660 CB ASP A 37 0.978 14.766 0.799 1.00 0.00 C ATOM 661 CG ASP A 37 1.312 13.545 -0.059 1.00 0.00 C ATOM 662 OD1 ASP A 37 1.110 12.441 0.415 1.00 0.00 O ATOM 663 OD2 ASP A 37 1.767 13.737 -1.175 1.00 0.00 O ATOM 0 H ASP A 37 1.816 12.724 1.946 1.00 0.00 H new ATOM 0 HA ASP A 37 2.861 15.380 1.659 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.044 14.694 1.170 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.036 15.673 0.197 1.00 0.00 H new ATOM 668 N GLY A 38 2.087 15.900 4.167 1.00 0.00 N ATOM 669 CA GLY A 38 1.533 16.658 5.325 1.00 0.00 C ATOM 670 C GLY A 38 0.583 15.767 6.127 1.00 0.00 C ATOM 671 O GLY A 38 0.722 15.617 7.324 1.00 0.00 O ATOM 0 H GLY A 38 3.068 15.633 4.252 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.344 17.006 5.964 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.004 17.543 4.971 1.00 0.00 H new ATOM 675 N ARG A 39 -0.389 15.178 5.480 1.00 0.00 N ATOM 676 CA ARG A 39 -1.357 14.303 6.213 1.00 0.00 C ATOM 677 C ARG A 39 -1.817 13.152 5.312 1.00 0.00 C ATOM 678 O ARG A 39 -2.202 12.102 5.787 1.00 0.00 O ATOM 679 CB ARG A 39 -2.575 15.130 6.625 1.00 0.00 C ATOM 680 CG ARG A 39 -2.116 16.365 7.402 1.00 0.00 C ATOM 681 CD ARG A 39 -3.334 17.058 8.017 1.00 0.00 C ATOM 682 NE ARG A 39 -4.002 16.129 8.970 1.00 0.00 N ATOM 683 CZ ARG A 39 -4.885 16.583 9.816 1.00 0.00 C ATOM 684 NH1 ARG A 39 -5.194 17.850 9.820 1.00 0.00 N ATOM 685 NH2 ARG A 39 -5.462 15.768 10.656 1.00 0.00 N ATOM 0 H ARG A 39 -0.556 15.264 4.477 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.865 13.894 7.096 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.138 15.432 5.742 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.245 14.529 7.240 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.414 16.076 8.184 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.589 17.051 6.739 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.027 17.967 8.533 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.031 17.356 7.234 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.769 15.136 8.961 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.745 18.486 9.161 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.885 18.204 10.482 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.222 14.777 10.651 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.153 16.122 11.318 1.00 0.00 H new ATOM 699 N GLU A 40 -1.792 13.337 4.018 1.00 0.00 N ATOM 700 CA GLU A 40 -2.242 12.248 3.102 1.00 0.00 C ATOM 701 C GLU A 40 -1.079 11.305 2.799 1.00 0.00 C ATOM 702 O GLU A 40 0.039 11.505 3.234 1.00 0.00 O ATOM 703 CB GLU A 40 -2.767 12.863 1.787 1.00 0.00 C ATOM 704 CG GLU A 40 -4.275 13.107 1.893 1.00 0.00 C ATOM 705 CD GLU A 40 -4.725 14.053 0.777 1.00 0.00 C ATOM 706 OE1 GLU A 40 -3.986 14.978 0.478 1.00 0.00 O ATOM 707 OE2 GLU A 40 -5.800 13.838 0.243 1.00 0.00 O ATOM 0 H GLU A 40 -1.481 14.192 3.557 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.040 11.684 3.584 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.251 13.801 1.582 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.555 12.194 0.952 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.812 12.161 1.820 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.516 13.536 2.866 1.00 0.00 H new ATOM 714 N TYR A 41 -1.353 10.272 2.050 1.00 0.00 N ATOM 715 CA TYR A 41 -0.292 9.284 1.696 1.00 0.00 C ATOM 716 C TYR A 41 -0.512 8.807 0.262 1.00 0.00 C ATOM 717 O TYR A 41 -1.433 8.066 -0.020 1.00 0.00 O ATOM 718 CB TYR A 41 -0.377 8.088 2.646 1.00 0.00 C ATOM 719 CG TYR A 41 -0.180 8.562 4.068 1.00 0.00 C ATOM 720 CD1 TYR A 41 1.070 9.042 4.477 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.247 8.526 4.977 1.00 0.00 C ATOM 722 CE1 TYR A 41 1.254 9.484 5.792 1.00 0.00 C ATOM 723 CE2 TYR A 41 -1.061 8.969 6.291 1.00 0.00 C ATOM 724 CZ TYR A 41 0.189 9.449 6.698 1.00 0.00 C ATOM 725 OH TYR A 41 0.372 9.886 7.995 1.00 0.00 O ATOM 0 H TYR A 41 -2.275 10.068 1.664 1.00 0.00 H new ATOM 0 HA TYR A 41 0.690 9.750 1.783 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.345 7.597 2.545 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.383 7.350 2.388 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.892 9.071 3.778 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.212 8.156 4.663 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.219 9.852 6.107 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.882 8.941 6.992 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.468 9.795 8.492 1.00 0.00 H new ATOM 735 N LEU A 42 0.324 9.230 -0.651 1.00 0.00 N ATOM 736 CA LEU A 42 0.164 8.806 -2.077 1.00 0.00 C ATOM 737 C LEU A 42 1.126 7.657 -2.377 1.00 0.00 C ATOM 738 O LEU A 42 2.249 7.636 -1.911 1.00 0.00 O ATOM 739 CB LEU A 42 0.478 9.987 -3.000 1.00 0.00 C ATOM 740 CG LEU A 42 -0.222 11.249 -2.489 1.00 0.00 C ATOM 741 CD1 LEU A 42 0.110 12.425 -3.411 1.00 0.00 C ATOM 742 CD2 LEU A 42 -1.738 11.027 -2.473 1.00 0.00 C ATOM 0 H LEU A 42 1.112 9.852 -0.471 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.861 8.476 -2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.555 10.150 -3.043 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.149 9.764 -4.015 1.00 0.00 H new ATOM 0 HG LEU A 42 0.122 11.468 -1.478 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.388 13.324 -3.048 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.188 12.586 -3.421 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.233 12.203 -4.422 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.234 11.927 -2.109 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.084 10.805 -3.483 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.976 10.190 -1.816 1.00 0.00 H new ATOM 754 N PHE A 43 0.699 6.700 -3.160 1.00 0.00 N ATOM 755 CA PHE A 43 1.588 5.551 -3.501 1.00 0.00 C ATOM 756 C PHE A 43 2.359 5.887 -4.781 1.00 0.00 C ATOM 757 O PHE A 43 1.791 6.293 -5.774 1.00 0.00 O ATOM 758 CB PHE A 43 0.735 4.287 -3.699 1.00 0.00 C ATOM 759 CG PHE A 43 0.430 3.673 -2.347 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.329 4.388 -1.408 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.927 2.402 -2.019 1.00 0.00 C ATOM 762 CE1 PHE A 43 -0.584 3.832 -0.150 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.663 1.850 -0.763 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.092 2.565 0.172 1.00 0.00 C ATOM 0 H PHE A 43 -0.230 6.665 -3.579 1.00 0.00 H new ATOM 0 HA PHE A 43 2.297 5.368 -2.694 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.192 4.537 -4.215 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.266 3.570 -4.326 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -0.715 5.366 -1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.514 1.850 -2.738 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.163 4.384 0.575 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.042 0.870 -0.514 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.295 2.138 1.143 1.00 0.00 H new ATOM 774 N HIS A 44 3.656 5.740 -4.747 1.00 0.00 N ATOM 775 CA HIS A 44 4.490 6.071 -5.939 1.00 0.00 C ATOM 776 C HIS A 44 4.078 5.225 -7.149 1.00 0.00 C ATOM 777 O HIS A 44 2.911 4.998 -7.401 1.00 0.00 O ATOM 778 CB HIS A 44 5.963 5.809 -5.611 1.00 0.00 C ATOM 779 CG HIS A 44 6.183 4.333 -5.419 1.00 0.00 C ATOM 780 ND1 HIS A 44 7.092 3.616 -6.183 1.00 0.00 N ATOM 781 CD2 HIS A 44 5.618 3.426 -4.559 1.00 0.00 C ATOM 782 CE1 HIS A 44 7.046 2.337 -5.770 1.00 0.00 C ATOM 783 NE2 HIS A 44 6.163 2.166 -4.782 1.00 0.00 N ATOM 0 H HIS A 44 4.178 5.402 -3.938 1.00 0.00 H new ATOM 0 HA HIS A 44 4.341 7.122 -6.188 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.597 6.180 -6.417 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.247 6.350 -4.708 1.00 0.00 H new ATOM 0 HD1 HIS A 44 7.686 3.990 -6.923 1.00 0.00 H new ATOM 0 HD2 HIS A 44 4.864 3.656 -3.821 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.650 1.544 -6.186 1.00 0.00 H new ATOM 791 N GLU A 45 5.041 4.775 -7.907 1.00 0.00 N ATOM 792 CA GLU A 45 4.740 3.961 -9.119 1.00 0.00 C ATOM 793 C GLU A 45 3.783 2.821 -8.771 1.00 0.00 C ATOM 794 O GLU A 45 2.644 2.806 -9.194 1.00 0.00 O ATOM 795 CB GLU A 45 6.043 3.378 -9.668 1.00 0.00 C ATOM 796 CG GLU A 45 5.803 2.816 -11.071 1.00 0.00 C ATOM 797 CD GLU A 45 7.091 2.176 -11.592 1.00 0.00 C ATOM 798 OE1 GLU A 45 8.154 2.621 -11.189 1.00 0.00 O ATOM 799 OE2 GLU A 45 6.992 1.254 -12.384 1.00 0.00 O ATOM 0 H GLU A 45 6.033 4.938 -7.736 1.00 0.00 H new ATOM 0 HA GLU A 45 4.270 4.599 -9.868 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.813 4.149 -9.701 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.408 2.591 -9.008 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.002 2.077 -11.046 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.482 3.612 -11.743 1.00 0.00 H new ATOM 806 N SER A 46 4.234 1.861 -8.013 1.00 0.00 N ATOM 807 CA SER A 46 3.349 0.723 -7.653 1.00 0.00 C ATOM 808 C SER A 46 3.987 -0.073 -6.519 1.00 0.00 C ATOM 809 O SER A 46 4.513 -1.149 -6.725 1.00 0.00 O ATOM 810 CB SER A 46 3.165 -0.186 -8.870 1.00 0.00 C ATOM 811 OG SER A 46 2.614 0.567 -9.942 1.00 0.00 O ATOM 0 H SER A 46 5.178 1.817 -7.628 1.00 0.00 H new ATOM 0 HA SER A 46 2.379 1.103 -7.334 1.00 0.00 H new ATOM 0 HB2 SER A 46 4.123 -0.614 -9.166 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.507 -1.019 -8.620 1.00 0.00 H new ATOM 0 HG SER A 46 2.241 1.405 -9.596 1.00 0.00 H new ATOM 817 N ALA A 47 3.951 0.453 -5.326 1.00 0.00 N ATOM 818 CA ALA A 47 4.553 -0.273 -4.170 1.00 0.00 C ATOM 819 C ALA A 47 4.038 -1.716 -4.153 1.00 0.00 C ATOM 820 O ALA A 47 3.293 -2.128 -5.018 1.00 0.00 O ATOM 821 CB ALA A 47 4.166 0.430 -2.863 1.00 0.00 C ATOM 0 H ALA A 47 3.531 1.355 -5.100 1.00 0.00 H new ATOM 0 HA ALA A 47 5.639 -0.277 -4.267 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.607 -0.102 -2.020 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.535 1.455 -2.878 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.081 0.437 -2.761 1.00 0.00 H new ATOM 827 N VAL A 48 4.427 -2.495 -3.177 1.00 0.00 N ATOM 828 CA VAL A 48 3.959 -3.913 -3.130 1.00 0.00 C ATOM 829 C VAL A 48 3.894 -4.397 -1.678 1.00 0.00 C ATOM 830 O VAL A 48 4.624 -3.934 -0.822 1.00 0.00 O ATOM 831 CB VAL A 48 4.945 -4.793 -3.904 1.00 0.00 C ATOM 832 CG1 VAL A 48 4.827 -4.507 -5.404 1.00 0.00 C ATOM 833 CG2 VAL A 48 6.371 -4.484 -3.441 1.00 0.00 C ATOM 0 H VAL A 48 5.044 -2.214 -2.415 1.00 0.00 H new ATOM 0 HA VAL A 48 2.966 -3.977 -3.576 1.00 0.00 H new ATOM 0 HB VAL A 48 4.716 -5.842 -3.717 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.530 -5.135 -5.951 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.812 -4.724 -5.737 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.055 -3.458 -5.593 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.075 -5.109 -3.990 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.595 -3.434 -3.629 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.460 -4.689 -2.374 1.00 0.00 H new ATOM 843 N LYS A 49 3.025 -5.334 -1.402 1.00 0.00 N ATOM 844 CA LYS A 49 2.906 -5.872 -0.016 1.00 0.00 C ATOM 845 C LYS A 49 3.965 -6.953 0.198 1.00 0.00 C ATOM 846 O LYS A 49 4.441 -7.558 -0.743 1.00 0.00 O ATOM 847 CB LYS A 49 1.515 -6.486 0.193 1.00 0.00 C ATOM 848 CG LYS A 49 0.458 -5.378 0.312 1.00 0.00 C ATOM 849 CD LYS A 49 -0.806 -5.940 0.968 1.00 0.00 C ATOM 850 CE LYS A 49 -1.444 -6.983 0.048 1.00 0.00 C ATOM 851 NZ LYS A 49 -2.818 -7.300 0.532 1.00 0.00 N ATOM 0 H LYS A 49 2.389 -5.752 -2.082 1.00 0.00 H new ATOM 0 HA LYS A 49 3.052 -5.059 0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.271 -7.143 -0.641 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.512 -7.100 1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.849 -4.551 0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.221 -4.980 -0.675 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.559 -6.391 1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.513 -5.135 1.166 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -1.485 -6.605 -0.974 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.836 -7.887 0.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.251 -8.009 -0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.767 -7.677 1.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.396 -6.435 0.528 1.00 0.00 H new ATOM 865 N VAL A 50 4.332 -7.199 1.430 1.00 0.00 N ATOM 866 CA VAL A 50 5.359 -8.241 1.731 1.00 0.00 C ATOM 867 C VAL A 50 4.787 -9.218 2.760 1.00 0.00 C ATOM 868 O VAL A 50 4.282 -8.824 3.792 1.00 0.00 O ATOM 869 CB VAL A 50 6.608 -7.563 2.304 1.00 0.00 C ATOM 870 CG1 VAL A 50 7.487 -7.043 1.164 1.00 0.00 C ATOM 871 CG2 VAL A 50 6.184 -6.391 3.190 1.00 0.00 C ATOM 0 H VAL A 50 3.960 -6.717 2.248 1.00 0.00 H new ATOM 0 HA VAL A 50 5.624 -8.781 0.822 1.00 0.00 H new ATOM 0 HB VAL A 50 7.173 -8.287 2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 50 8.373 -6.562 1.578 1.00 0.00 H new ATOM 0 HG12 VAL A 50 7.789 -7.876 0.529 1.00 0.00 H new ATOM 0 HG13 VAL A 50 6.925 -6.320 0.572 1.00 0.00 H new ATOM 0 HG21 VAL A 50 7.070 -5.906 3.600 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.618 -5.673 2.597 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.561 -6.758 4.006 1.00 0.00 H new