USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 523 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Set 1.2: A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 4 THR OG1 : rot 10:sc= 0.717 USER MOD Set 2.2: A 6 TYR OH : rot -15:sc= 1.43 USER MOD Single : A 7 SER OG : rot -16:sc= -0.0414 USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= 1.19 (180deg=0.797) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot -44:sc= 0.64 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.604 K(o=0.6,f=-0.23) USER MOD Single : A 28 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.2) USER MOD Single : A 33 ASN : amide:sc= 0.531 K(o=0.53,f=-0.29) USER MOD Single : A 34 GLN : amide:sc= -0.0224 X(o=-0.022,f=0) USER MOD Single : A 41 THR OG1 : rot 4:sc= 0.115 USER MOD Single : A 50 ASN : amide:sc= -1.17 X(o=-1.2,f=-0.9) USER MOD Single : A 55 GLN : amide:sc= -0.0149 K(o=-0.015,f=-3!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 1.12 K(o=1.1,f=-0.14) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= -0.0732 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN :FLIP amide:sc= -0.0307 F(o=-0.81,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 19 N THR A 4 -5.445 3.901 -12.809 1.00 0.61 N ATOM 20 CA THR A 4 -5.733 2.528 -12.420 1.00 0.49 C ATOM 21 C THR A 4 -5.673 2.441 -10.908 1.00 0.44 C ATOM 22 O THR A 4 -4.829 3.071 -10.268 1.00 0.51 O ATOM 23 CB THR A 4 -4.743 1.527 -13.029 1.00 0.48 C ATOM 24 OG1 THR A 4 -4.059 2.120 -14.097 1.00 0.92 O ATOM 25 CG2 THR A 4 -5.397 0.213 -13.456 1.00 0.78 C ATOM 0 HA THR A 4 -6.723 2.267 -12.794 1.00 0.49 H new ATOM 0 HB THR A 4 -4.033 1.264 -12.245 1.00 0.48 H new ATOM 0 HG1 THR A 4 -4.245 3.082 -14.111 1.00 0.92 H new ATOM 0 HG21 THR A 4 -4.641 -0.449 -13.878 1.00 0.78 H new ATOM 0 HG22 THR A 4 -5.854 -0.264 -12.589 1.00 0.78 H new ATOM 0 HG23 THR A 4 -6.162 0.414 -14.205 1.00 0.78 H new ATOM 33 N ARG A 5 -6.535 1.578 -10.386 1.00 0.39 N ATOM 34 CA ARG A 5 -6.567 1.217 -8.992 1.00 0.39 C ATOM 35 C ARG A 5 -5.790 -0.084 -8.843 1.00 0.39 C ATOM 36 O ARG A 5 -5.832 -0.944 -9.718 1.00 0.77 O ATOM 37 CB ARG A 5 -8.016 1.035 -8.531 1.00 0.60 C ATOM 38 CG ARG A 5 -8.027 0.721 -7.032 1.00 0.73 C ATOM 39 CD ARG A 5 -9.431 0.456 -6.509 1.00 1.02 C ATOM 40 NE ARG A 5 -10.166 1.713 -6.315 1.00 1.44 N ATOM 41 CZ ARG A 5 -11.416 1.766 -5.832 1.00 2.13 C ATOM 42 NH1 ARG A 5 -12.072 0.628 -5.571 1.00 2.54 N ATOM 43 NH2 ARG A 5 -12.000 2.947 -5.603 1.00 3.19 N ATOM 0 H ARG A 5 -7.246 1.103 -10.942 1.00 0.39 H new ATOM 0 HA ARG A 5 -6.120 1.998 -8.377 1.00 0.39 H new ATOM 0 HB2 ARG A 5 -8.591 1.939 -8.730 1.00 0.60 H new ATOM 0 HB3 ARG A 5 -8.490 0.227 -9.088 1.00 0.60 H new ATOM 0 HG2 ARG A 5 -7.400 -0.150 -6.841 1.00 0.73 H new ATOM 0 HG3 ARG A 5 -7.589 1.556 -6.485 1.00 0.73 H new ATOM 0 HD2 ARG A 5 -9.970 -0.180 -7.211 1.00 1.02 H new ATOM 0 HD3 ARG A 5 -9.375 -0.086 -5.565 1.00 1.02 H new ATOM 0 HE ARG A 5 -9.703 2.588 -6.560 1.00 1.44 H new ATOM 0 HH11 ARG A 5 -11.621 -0.271 -5.740 1.00 2.54 H new ATOM 0 HH12 ARG A 5 -13.023 0.660 -5.203 1.00 2.54 H new ATOM 0 HH21 ARG A 5 -11.495 3.812 -5.796 1.00 3.19 H new ATOM 0 HH22 ARG A 5 -12.951 2.983 -5.236 1.00 3.19 H new ATOM 57 N TYR A 6 -5.090 -0.198 -7.722 1.00 0.25 N ATOM 58 CA TYR A 6 -4.411 -1.381 -7.233 1.00 0.23 C ATOM 59 C TYR A 6 -4.899 -1.669 -5.829 1.00 0.23 C ATOM 60 O TYR A 6 -4.984 -0.728 -5.040 1.00 0.40 O ATOM 61 CB TYR A 6 -2.920 -1.127 -7.251 1.00 0.31 C ATOM 62 CG TYR A 6 -2.426 -0.453 -8.492 1.00 0.53 C ATOM 63 CD1 TYR A 6 -2.639 -1.059 -9.740 1.00 1.36 C ATOM 64 CD2 TYR A 6 -2.040 0.888 -8.412 1.00 2.08 C ATOM 65 CE1 TYR A 6 -2.320 -0.356 -10.912 1.00 1.29 C ATOM 66 CE2 TYR A 6 -1.883 1.624 -9.586 1.00 2.34 C ATOM 67 CZ TYR A 6 -1.913 0.990 -10.832 1.00 1.11 C ATOM 68 OH TYR A 6 -1.590 1.704 -11.948 1.00 1.45 O ATOM 0 H TYR A 6 -4.976 0.593 -7.088 1.00 0.25 H new ATOM 0 HA TYR A 6 -4.623 -2.245 -7.862 1.00 0.23 H new ATOM 0 HB2 TYR A 6 -2.657 -0.514 -6.389 1.00 0.31 H new ATOM 0 HB3 TYR A 6 -2.400 -2.078 -7.136 1.00 0.31 H new ATOM 0 HD1 TYR A 6 -3.045 -2.058 -9.798 1.00 1.36 H new ATOM 0 HD2 TYR A 6 -1.865 1.349 -7.451 1.00 2.08 H new ATOM 0 HE1 TYR A 6 -2.386 -0.846 -11.872 1.00 1.29 H new ATOM 0 HE2 TYR A 6 -1.737 2.693 -9.532 1.00 2.34 H new ATOM 0 HH TYR A 6 -1.457 1.091 -12.701 1.00 1.45 H new ATOM 78 N SER A 7 -5.211 -2.934 -5.520 1.00 0.25 N ATOM 79 CA SER A 7 -5.566 -3.350 -4.171 1.00 0.27 C ATOM 80 C SER A 7 -4.543 -4.353 -3.615 1.00 0.25 C ATOM 81 O SER A 7 -3.843 -5.006 -4.392 1.00 0.27 O ATOM 82 CB SER A 7 -7.024 -3.836 -4.143 1.00 0.32 C ATOM 83 OG SER A 7 -7.371 -4.698 -5.208 1.00 2.03 O ATOM 0 H SER A 7 -5.222 -3.692 -6.202 1.00 0.25 H new ATOM 0 HA SER A 7 -5.518 -2.500 -3.491 1.00 0.27 H new ATOM 0 HB2 SER A 7 -7.204 -4.352 -3.200 1.00 0.32 H new ATOM 0 HB3 SER A 7 -7.684 -2.969 -4.163 1.00 0.32 H new ATOM 0 HG SER A 7 -6.696 -4.632 -5.916 1.00 2.03 H new ATOM 89 N TRP A 8 -4.410 -4.451 -2.282 1.00 0.27 N ATOM 90 CA TRP A 8 -3.652 -5.509 -1.604 1.00 0.30 C ATOM 91 C TRP A 8 -4.387 -5.947 -0.332 1.00 0.34 C ATOM 92 O TRP A 8 -5.208 -5.184 0.185 1.00 0.40 O ATOM 93 CB TRP A 8 -2.268 -5.027 -1.169 1.00 0.31 C ATOM 94 CG TRP A 8 -1.339 -4.362 -2.131 1.00 0.33 C ATOM 95 CD1 TRP A 8 -0.152 -4.829 -2.541 1.00 0.52 C ATOM 96 CD2 TRP A 8 -1.441 -3.072 -2.772 1.00 0.44 C ATOM 97 NE1 TRP A 8 0.564 -3.766 -3.088 1.00 0.87 N ATOM 98 CE2 TRP A 8 -0.126 -2.563 -2.943 1.00 0.88 C ATOM 99 CE3 TRP A 8 -2.242 -2.618 -3.834 1.00 0.74 C ATOM 100 CZ2 TRP A 8 -0.049 -1.319 -3.619 1.00 1.10 C ATOM 101 CZ3 TRP A 8 -1.522 -2.358 -5.042 1.00 0.73 C ATOM 102 CH2 TRP A 8 -0.516 -1.403 -4.920 1.00 0.48 C ATOM 0 H TRP A 8 -4.834 -3.785 -1.637 1.00 0.27 H new ATOM 0 HA TRP A 8 -3.553 -6.328 -2.316 1.00 0.30 H new ATOM 0 HB2 TRP A 8 -2.419 -4.333 -0.342 1.00 0.31 H new ATOM 0 HB3 TRP A 8 -1.742 -5.893 -0.767 1.00 0.31 H new ATOM 0 HD1 TRP A 8 0.190 -5.850 -2.461 1.00 0.52 H new ATOM 0 HE1 TRP A 8 1.476 -3.856 -3.537 1.00 0.87 H new ATOM 0 HE3 TRP A 8 -3.309 -2.478 -3.745 1.00 0.74 H new ATOM 0 HZ2 TRP A 8 0.330 -0.412 -3.172 1.00 1.10 H new ATOM 0 HZ3 TRP A 8 -1.741 -2.861 -5.972 1.00 0.73 H new ATOM 0 HH2 TRP A 8 -0.146 -0.803 -5.738 1.00 0.48 H new ATOM 113 N LYS A 9 -4.023 -7.119 0.217 1.00 0.32 N ATOM 114 CA LYS A 9 -4.437 -7.573 1.542 1.00 0.30 C ATOM 115 C LYS A 9 -3.180 -7.620 2.393 1.00 0.35 C ATOM 116 O LYS A 9 -2.271 -8.375 2.047 1.00 0.53 O ATOM 117 CB LYS A 9 -5.040 -8.988 1.500 1.00 0.43 C ATOM 118 CG LYS A 9 -6.341 -9.045 0.700 1.00 1.62 C ATOM 119 CD LYS A 9 -6.114 -9.619 -0.701 1.00 1.29 C ATOM 120 CE LYS A 9 -6.065 -11.154 -0.759 1.00 1.26 C ATOM 121 NZ LYS A 9 -6.231 -11.646 -2.145 1.00 2.06 N ATOM 0 H LYS A 9 -3.420 -7.786 -0.264 1.00 0.32 H new ATOM 0 HA LYS A 9 -5.196 -6.898 1.937 1.00 0.30 H new ATOM 0 HB2 LYS A 9 -4.317 -9.675 1.061 1.00 0.43 H new ATOM 0 HB3 LYS A 9 -5.228 -9.330 2.518 1.00 0.43 H new ATOM 0 HG2 LYS A 9 -7.070 -9.657 1.231 1.00 1.62 H new ATOM 0 HG3 LYS A 9 -6.764 -8.044 0.620 1.00 1.62 H new ATOM 0 HD2 LYS A 9 -6.910 -9.268 -1.357 1.00 1.29 H new ATOM 0 HD3 LYS A 9 -5.178 -9.223 -1.095 1.00 1.29 H new ATOM 0 HE2 LYS A 9 -5.114 -11.505 -0.358 1.00 1.26 H new ATOM 0 HE3 LYS A 9 -6.850 -11.569 -0.127 1.00 1.26 H new ATOM 0 HZ1 LYS A 9 -6.431 -12.667 -2.130 1.00 2.06 H new ATOM 0 HZ2 LYS A 9 -7.022 -11.145 -2.599 1.00 2.06 H new ATOM 0 HZ3 LYS A 9 -5.357 -11.472 -2.682 1.00 2.06 H new ATOM 135 N VAL A 10 -3.120 -6.833 3.467 1.00 0.36 N ATOM 136 CA VAL A 10 -1.988 -6.794 4.372 1.00 0.45 C ATOM 137 C VAL A 10 -2.338 -7.598 5.628 1.00 0.58 C ATOM 138 O VAL A 10 -3.507 -7.876 5.872 1.00 1.10 O ATOM 139 CB VAL A 10 -1.658 -5.326 4.694 1.00 0.52 C ATOM 140 CG1 VAL A 10 -0.212 -5.224 5.163 1.00 0.65 C ATOM 141 CG2 VAL A 10 -1.797 -4.413 3.467 1.00 0.48 C ATOM 0 H VAL A 10 -3.873 -6.197 3.731 1.00 0.36 H new ATOM 0 HA VAL A 10 -1.103 -7.242 3.921 1.00 0.45 H new ATOM 0 HB VAL A 10 -2.363 -5.006 5.461 1.00 0.52 H new ATOM 0 HG11 VAL A 10 0.024 -4.185 5.392 1.00 0.65 H new ATOM 0 HG12 VAL A 10 -0.076 -5.832 6.057 1.00 0.65 H new ATOM 0 HG13 VAL A 10 0.452 -5.582 4.376 1.00 0.65 H new ATOM 0 HG21 VAL A 10 -1.553 -3.388 3.747 1.00 0.48 H new ATOM 0 HG22 VAL A 10 -1.115 -4.748 2.685 1.00 0.48 H new ATOM 0 HG23 VAL A 10 -2.821 -4.454 3.097 1.00 0.48 H new ATOM 151 N SER A 11 -1.334 -7.981 6.422 1.00 0.36 N ATOM 152 CA SER A 11 -1.540 -8.589 7.728 1.00 0.40 C ATOM 153 C SER A 11 -0.540 -7.970 8.701 1.00 0.43 C ATOM 154 O SER A 11 0.655 -8.236 8.593 1.00 0.55 O ATOM 155 CB SER A 11 -1.371 -10.115 7.631 1.00 0.52 C ATOM 156 OG SER A 11 -2.370 -10.754 8.404 1.00 0.93 O ATOM 0 H SER A 11 -0.351 -7.875 6.170 1.00 0.36 H new ATOM 0 HA SER A 11 -2.551 -8.401 8.088 1.00 0.40 H new ATOM 0 HB2 SER A 11 -1.443 -10.433 6.591 1.00 0.52 H new ATOM 0 HB3 SER A 11 -0.382 -10.405 7.986 1.00 0.52 H new ATOM 0 HG SER A 11 -2.262 -11.726 8.340 1.00 0.93 H new ATOM 162 N GLY A 12 -1.019 -7.130 9.624 1.00 0.54 N ATOM 163 CA GLY A 12 -0.218 -6.619 10.733 1.00 0.71 C ATOM 164 C GLY A 12 -0.546 -5.163 11.046 1.00 0.76 C ATOM 165 O GLY A 12 -0.531 -4.757 12.204 1.00 1.02 O ATOM 0 H GLY A 12 -1.979 -6.786 9.620 1.00 0.54 H new ATOM 0 HA2 GLY A 12 -0.393 -7.229 11.619 1.00 0.71 H new ATOM 0 HA3 GLY A 12 0.840 -6.708 10.488 1.00 0.71 H new ATOM 169 N MET A 13 -0.817 -4.365 10.010 1.00 0.61 N ATOM 170 CA MET A 13 -1.081 -2.947 10.181 1.00 0.65 C ATOM 171 C MET A 13 -2.436 -2.733 10.876 1.00 0.72 C ATOM 172 O MET A 13 -3.469 -3.010 10.273 1.00 1.26 O ATOM 173 CB MET A 13 -0.948 -2.227 8.820 1.00 0.70 C ATOM 174 CG MET A 13 -2.119 -2.446 7.847 1.00 1.28 C ATOM 175 SD MET A 13 -1.901 -1.763 6.187 1.00 1.85 S ATOM 176 CE MET A 13 -3.558 -2.043 5.523 1.00 1.99 C ATOM 0 H MET A 13 -0.858 -4.685 9.042 1.00 0.61 H new ATOM 0 HA MET A 13 -0.339 -2.498 10.842 1.00 0.65 H new ATOM 0 HB2 MET A 13 -0.842 -1.157 9.002 1.00 0.70 H new ATOM 0 HB3 MET A 13 -0.029 -2.561 8.338 1.00 0.70 H new ATOM 0 HG2 MET A 13 -2.297 -3.518 7.758 1.00 1.28 H new ATOM 0 HG3 MET A 13 -3.017 -2.009 8.284 1.00 1.28 H new ATOM 0 HE1 MET A 13 -3.605 -1.678 4.497 1.00 1.99 H new ATOM 0 HE2 MET A 13 -3.781 -3.110 5.540 1.00 1.99 H new ATOM 0 HE3 MET A 13 -4.289 -1.510 6.131 1.00 1.99 H new ATOM 186 N ASP A 14 -2.441 -2.223 12.115 1.00 0.71 N ATOM 187 CA ASP A 14 -3.644 -1.706 12.776 1.00 0.91 C ATOM 188 C ASP A 14 -3.252 -0.787 13.945 1.00 0.94 C ATOM 189 O ASP A 14 -3.588 -1.032 15.099 1.00 1.45 O ATOM 190 CB ASP A 14 -4.655 -2.819 13.126 1.00 1.37 C ATOM 191 CG ASP A 14 -6.097 -2.331 12.956 1.00 2.34 C ATOM 192 OD1 ASP A 14 -6.581 -2.313 11.797 1.00 3.64 O ATOM 193 OD2 ASP A 14 -6.698 -1.963 13.986 1.00 2.78 O ATOM 0 H ASP A 14 -1.602 -2.158 12.691 1.00 0.71 H new ATOM 0 HA ASP A 14 -4.195 -1.082 12.073 1.00 0.91 H new ATOM 0 HB2 ASP A 14 -4.483 -3.684 12.486 1.00 1.37 H new ATOM 0 HB3 ASP A 14 -4.498 -3.147 14.154 1.00 1.37 H new ATOM 198 N CYS A 15 -2.491 0.272 13.635 1.00 0.58 N ATOM 199 CA CYS A 15 -2.022 1.272 14.599 1.00 0.61 C ATOM 200 C CYS A 15 -1.726 2.595 13.897 1.00 0.90 C ATOM 201 O CYS A 15 -0.986 2.609 12.909 1.00 2.46 O ATOM 202 CB CYS A 15 -0.724 0.832 15.293 1.00 0.59 C ATOM 203 SG CYS A 15 -1.024 0.285 16.993 1.00 1.28 S ATOM 0 H CYS A 15 -2.178 0.460 12.683 1.00 0.58 H new ATOM 0 HA CYS A 15 -2.818 1.385 15.336 1.00 0.61 H new ATOM 0 HB2 CYS A 15 -0.265 0.022 14.726 1.00 0.59 H new ATOM 0 HB3 CYS A 15 -0.015 1.660 15.297 1.00 0.59 H new ATOM 0 HG CYS A 15 0.100 -0.078 17.537 1.00 1.28 H new ATOM 209 N ALA A 16 -2.240 3.707 14.436 1.00 0.91 N ATOM 210 CA ALA A 16 -2.115 5.046 13.865 1.00 0.85 C ATOM 211 C ALA A 16 -0.674 5.574 13.884 1.00 1.23 C ATOM 212 O ALA A 16 -0.327 6.479 14.637 1.00 2.80 O ATOM 213 CB ALA A 16 -3.087 5.997 14.570 1.00 1.22 C ATOM 0 H ALA A 16 -2.770 3.695 15.308 1.00 0.91 H new ATOM 0 HA ALA A 16 -2.382 4.987 12.810 1.00 0.85 H new ATOM 0 HB1 ALA A 16 -2.993 6.996 14.143 1.00 1.22 H new ATOM 0 HB2 ALA A 16 -4.108 5.640 14.435 1.00 1.22 H new ATOM 0 HB3 ALA A 16 -2.853 6.034 15.634 1.00 1.22 H new ATOM 219 N ALA A 17 0.151 4.998 13.011 1.00 0.72 N ATOM 220 CA ALA A 17 1.587 5.190 12.890 1.00 0.61 C ATOM 221 C ALA A 17 2.086 4.310 11.742 1.00 0.47 C ATOM 222 O ALA A 17 2.766 4.783 10.828 1.00 0.55 O ATOM 223 CB ALA A 17 2.294 4.808 14.197 1.00 0.90 C ATOM 0 H ALA A 17 -0.199 4.335 12.319 1.00 0.72 H new ATOM 0 HA ALA A 17 1.807 6.238 12.687 1.00 0.61 H new ATOM 0 HB1 ALA A 17 3.368 4.958 14.087 1.00 0.90 H new ATOM 0 HB2 ALA A 17 1.921 5.433 15.008 1.00 0.90 H new ATOM 0 HB3 ALA A 17 2.096 3.761 14.425 1.00 0.90 H new ATOM 229 N CYS A 18 1.710 3.026 11.774 1.00 0.37 N ATOM 230 CA CYS A 18 2.096 2.075 10.744 1.00 0.41 C ATOM 231 C CYS A 18 1.314 2.373 9.470 1.00 0.33 C ATOM 232 O CYS A 18 1.867 2.264 8.378 1.00 0.37 O ATOM 233 CB CYS A 18 1.940 0.619 11.192 1.00 0.60 C ATOM 234 SG CYS A 18 0.207 0.163 11.406 1.00 2.56 S ATOM 0 H CYS A 18 1.133 2.626 12.514 1.00 0.37 H new ATOM 0 HA CYS A 18 3.161 2.197 10.544 1.00 0.41 H new ATOM 0 HB2 CYS A 18 2.400 -0.039 10.455 1.00 0.60 H new ATOM 0 HB3 CYS A 18 2.474 0.469 12.131 1.00 0.60 H new ATOM 0 HG CYS A 18 -0.418 1.115 12.034 1.00 2.56 H new ATOM 240 N ALA A 19 0.068 2.846 9.611 1.00 0.34 N ATOM 241 CA ALA A 19 -0.700 3.347 8.482 1.00 0.40 C ATOM 242 C ALA A 19 0.113 4.388 7.728 1.00 0.39 C ATOM 243 O ALA A 19 0.263 4.309 6.511 1.00 0.49 O ATOM 244 CB ALA A 19 -2.040 3.957 8.909 1.00 0.52 C ATOM 0 H ALA A 19 -0.424 2.889 10.503 1.00 0.34 H new ATOM 0 HA ALA A 19 -0.917 2.496 7.837 1.00 0.40 H new ATOM 0 HB1 ALA A 19 -2.573 4.316 8.029 1.00 0.52 H new ATOM 0 HB2 ALA A 19 -2.640 3.200 9.414 1.00 0.52 H new ATOM 0 HB3 ALA A 19 -1.860 4.790 9.589 1.00 0.52 H new ATOM 250 N ARG A 20 0.669 5.362 8.457 1.00 0.32 N ATOM 251 CA ARG A 20 1.472 6.358 7.819 1.00 0.34 C ATOM 252 C ARG A 20 2.675 5.702 7.165 1.00 0.31 C ATOM 253 O ARG A 20 2.925 5.943 5.999 1.00 0.33 O ATOM 254 CB ARG A 20 1.866 7.505 8.723 1.00 0.42 C ATOM 255 CG ARG A 20 0.636 8.199 9.337 1.00 0.52 C ATOM 256 CD ARG A 20 1.003 8.962 10.612 1.00 0.73 C ATOM 257 NE ARG A 20 1.989 10.020 10.345 1.00 2.33 N ATOM 258 CZ ARG A 20 2.710 10.650 11.287 1.00 3.42 C ATOM 259 NH1 ARG A 20 2.558 10.322 12.575 1.00 3.33 N ATOM 260 NH2 ARG A 20 3.586 11.598 10.934 1.00 5.35 N ATOM 0 H ARG A 20 0.569 5.464 9.467 1.00 0.32 H new ATOM 0 HA ARG A 20 0.856 6.823 7.050 1.00 0.34 H new ATOM 0 HB2 ARG A 20 2.510 7.134 9.521 1.00 0.42 H new ATOM 0 HB3 ARG A 20 2.448 8.232 8.156 1.00 0.42 H new ATOM 0 HG2 ARG A 20 0.205 8.888 8.611 1.00 0.52 H new ATOM 0 HG3 ARG A 20 -0.128 7.455 9.564 1.00 0.52 H new ATOM 0 HD2 ARG A 20 0.105 9.402 11.045 1.00 0.73 H new ATOM 0 HD3 ARG A 20 1.405 8.267 11.350 1.00 0.73 H new ATOM 0 HE ARG A 20 2.136 10.295 9.374 1.00 2.33 H new ATOM 0 HH11 ARG A 20 1.895 9.594 12.841 1.00 3.33 H new ATOM 0 HH12 ARG A 20 3.105 10.800 13.291 1.00 3.33 H new ATOM 0 HH21 ARG A 20 3.705 11.841 9.951 1.00 5.35 H new ATOM 0 HH22 ARG A 20 4.134 12.077 11.648 1.00 5.35 H new ATOM 274 N LYS A 21 3.428 4.865 7.871 1.00 0.33 N ATOM 275 CA LYS A 21 4.571 4.212 7.242 1.00 0.41 C ATOM 276 C LYS A 21 4.192 3.528 5.918 1.00 0.41 C ATOM 277 O LYS A 21 4.883 3.717 4.921 1.00 0.44 O ATOM 278 CB LYS A 21 5.245 3.270 8.241 1.00 0.59 C ATOM 279 CG LYS A 21 6.455 3.934 8.915 1.00 0.94 C ATOM 280 CD LYS A 21 6.083 5.172 9.748 1.00 1.58 C ATOM 281 CE LYS A 21 7.354 5.943 10.130 1.00 2.72 C ATOM 282 NZ LYS A 21 7.060 7.132 10.955 1.00 4.00 N ATOM 0 H LYS A 21 3.275 4.627 8.851 1.00 0.33 H new ATOM 0 HA LYS A 21 5.302 4.972 6.965 1.00 0.41 H new ATOM 0 HB2 LYS A 21 4.524 2.968 9.001 1.00 0.59 H new ATOM 0 HB3 LYS A 21 5.566 2.363 7.728 1.00 0.59 H new ATOM 0 HG2 LYS A 21 6.948 3.206 9.559 1.00 0.94 H new ATOM 0 HG3 LYS A 21 7.176 4.223 8.150 1.00 0.94 H new ATOM 0 HD2 LYS A 21 5.413 5.816 9.179 1.00 1.58 H new ATOM 0 HD3 LYS A 21 5.547 4.869 10.647 1.00 1.58 H new ATOM 0 HE2 LYS A 21 8.027 5.282 10.676 1.00 2.72 H new ATOM 0 HE3 LYS A 21 7.875 6.252 9.224 1.00 2.72 H new ATOM 0 HZ1 LYS A 21 7.948 7.621 11.189 1.00 4.00 H new ATOM 0 HZ2 LYS A 21 6.439 7.777 10.426 1.00 4.00 H new ATOM 0 HZ3 LYS A 21 6.586 6.837 11.833 1.00 4.00 H new ATOM 296 N VAL A 22 3.072 2.804 5.878 1.00 0.47 N ATOM 297 CA VAL A 22 2.530 2.218 4.665 1.00 0.56 C ATOM 298 C VAL A 22 2.298 3.283 3.598 1.00 0.48 C ATOM 299 O VAL A 22 2.848 3.188 2.505 1.00 0.52 O ATOM 300 CB VAL A 22 1.216 1.495 4.992 1.00 0.69 C ATOM 301 CG1 VAL A 22 0.429 1.154 3.727 1.00 0.74 C ATOM 302 CG2 VAL A 22 1.500 0.169 5.704 1.00 0.85 C ATOM 0 H VAL A 22 2.511 2.609 6.707 1.00 0.47 H new ATOM 0 HA VAL A 22 3.250 1.502 4.269 1.00 0.56 H new ATOM 0 HB VAL A 22 0.639 2.172 5.623 1.00 0.69 H new ATOM 0 HG11 VAL A 22 -0.494 0.643 4.000 1.00 0.74 H new ATOM 0 HG12 VAL A 22 0.191 2.071 3.188 1.00 0.74 H new ATOM 0 HG13 VAL A 22 1.029 0.504 3.090 1.00 0.74 H new ATOM 0 HG21 VAL A 22 0.559 -0.332 5.929 1.00 0.85 H new ATOM 0 HG22 VAL A 22 2.105 -0.468 5.059 1.00 0.85 H new ATOM 0 HG23 VAL A 22 2.039 0.362 6.631 1.00 0.85 H new ATOM 312 N GLU A 23 1.457 4.283 3.868 1.00 0.42 N ATOM 313 CA GLU A 23 1.090 5.213 2.810 1.00 0.44 C ATOM 314 C GLU A 23 2.337 5.975 2.379 1.00 0.29 C ATOM 315 O GLU A 23 2.548 6.202 1.204 1.00 0.28 O ATOM 316 CB GLU A 23 -0.056 6.141 3.230 1.00 0.56 C ATOM 317 CG GLU A 23 0.374 7.059 4.368 1.00 0.50 C ATOM 318 CD GLU A 23 -0.748 7.952 4.870 1.00 0.85 C ATOM 319 OE1 GLU A 23 -1.818 7.399 5.192 1.00 2.39 O ATOM 320 OE2 GLU A 23 -0.491 9.174 4.928 1.00 1.31 O ATOM 0 H GLU A 23 1.032 4.463 4.778 1.00 0.42 H new ATOM 0 HA GLU A 23 0.705 4.657 1.955 1.00 0.44 H new ATOM 0 HB2 GLU A 23 -0.376 6.739 2.377 1.00 0.56 H new ATOM 0 HB3 GLU A 23 -0.914 5.546 3.542 1.00 0.56 H new ATOM 0 HG2 GLU A 23 0.746 6.453 5.195 1.00 0.50 H new ATOM 0 HG3 GLU A 23 1.203 7.682 4.031 1.00 0.50 H new ATOM 327 N ASN A 24 3.208 6.329 3.316 1.00 0.24 N ATOM 328 CA ASN A 24 4.455 7.024 3.052 1.00 0.25 C ATOM 329 C ASN A 24 5.372 6.142 2.196 1.00 0.28 C ATOM 330 O ASN A 24 6.063 6.649 1.311 1.00 0.34 O ATOM 331 CB ASN A 24 5.100 7.467 4.371 1.00 0.30 C ATOM 332 CG ASN A 24 4.408 8.687 5.002 1.00 0.35 C ATOM 333 OD1 ASN A 24 4.983 9.768 5.066 1.00 0.55 O ATOM 334 ND2 ASN A 24 3.175 8.530 5.481 1.00 0.41 N ATOM 0 H ASN A 24 3.059 6.134 4.306 1.00 0.24 H new ATOM 0 HA ASN A 24 4.266 7.931 2.478 1.00 0.25 H new ATOM 0 HB2 ASN A 24 5.075 6.637 5.077 1.00 0.30 H new ATOM 0 HB3 ASN A 24 6.149 7.703 4.194 1.00 0.30 H new ATOM 0 HD21 ASN A 24 2.691 9.318 5.911 1.00 0.41 H new ATOM 0 HD22 ASN A 24 2.715 7.622 5.417 1.00 0.41 H new ATOM 341 N ALA A 25 5.338 4.821 2.412 1.00 0.30 N ATOM 342 CA ALA A 25 5.990 3.847 1.541 1.00 0.37 C ATOM 343 C ALA A 25 5.464 3.906 0.095 1.00 0.30 C ATOM 344 O ALA A 25 6.177 3.528 -0.830 1.00 0.35 O ATOM 345 CB ALA A 25 5.894 2.446 2.154 1.00 0.50 C ATOM 0 H ALA A 25 4.852 4.399 3.204 1.00 0.30 H new ATOM 0 HA ALA A 25 7.046 4.107 1.470 1.00 0.37 H new ATOM 0 HB1 ALA A 25 6.383 1.727 1.497 1.00 0.50 H new ATOM 0 HB2 ALA A 25 6.385 2.440 3.127 1.00 0.50 H new ATOM 0 HB3 ALA A 25 4.846 2.173 2.275 1.00 0.50 H new ATOM 351 N VAL A 26 4.241 4.408 -0.108 1.00 0.24 N ATOM 352 CA VAL A 26 3.616 4.606 -1.412 1.00 0.25 C ATOM 353 C VAL A 26 3.875 6.032 -1.932 1.00 0.23 C ATOM 354 O VAL A 26 4.222 6.244 -3.092 1.00 0.27 O ATOM 355 CB VAL A 26 2.111 4.292 -1.285 1.00 0.39 C ATOM 356 CG1 VAL A 26 1.400 4.466 -2.620 1.00 1.47 C ATOM 357 CG2 VAL A 26 1.878 2.856 -0.825 1.00 1.69 C ATOM 0 H VAL A 26 3.640 4.697 0.664 1.00 0.24 H new ATOM 0 HA VAL A 26 4.053 3.930 -2.147 1.00 0.25 H new ATOM 0 HB VAL A 26 1.713 4.990 -0.549 1.00 0.39 H new ATOM 0 HG11 VAL A 26 0.341 4.238 -2.501 1.00 1.47 H new ATOM 0 HG12 VAL A 26 1.513 5.495 -2.961 1.00 1.47 H new ATOM 0 HG13 VAL A 26 1.836 3.790 -3.355 1.00 1.47 H new ATOM 0 HG21 VAL A 26 0.807 2.668 -0.746 1.00 1.69 H new ATOM 0 HG22 VAL A 26 2.315 2.167 -1.548 1.00 1.69 H new ATOM 0 HG23 VAL A 26 2.345 2.705 0.148 1.00 1.69 H new ATOM 367 N ARG A 27 3.694 7.039 -1.082 1.00 0.22 N ATOM 368 CA ARG A 27 3.725 8.445 -1.465 1.00 0.32 C ATOM 369 C ARG A 27 5.120 8.800 -1.973 1.00 0.37 C ATOM 370 O ARG A 27 5.268 9.621 -2.872 1.00 0.49 O ATOM 371 CB ARG A 27 3.318 9.314 -0.267 1.00 0.39 C ATOM 372 CG ARG A 27 1.841 9.098 0.119 1.00 0.49 C ATOM 373 CD ARG A 27 1.539 9.544 1.555 1.00 1.03 C ATOM 374 NE ARG A 27 1.686 10.997 1.723 1.00 0.77 N ATOM 375 CZ ARG A 27 0.763 11.909 1.374 1.00 1.79 C ATOM 376 NH1 ARG A 27 -0.395 11.516 0.830 1.00 2.91 N ATOM 377 NH2 ARG A 27 1.006 13.211 1.560 1.00 2.36 N ATOM 0 H ARG A 27 3.518 6.896 -0.087 1.00 0.22 H new ATOM 0 HA ARG A 27 3.014 8.633 -2.270 1.00 0.32 H new ATOM 0 HB2 ARG A 27 3.955 9.079 0.586 1.00 0.39 H new ATOM 0 HB3 ARG A 27 3.481 10.365 -0.507 1.00 0.39 H new ATOM 0 HG2 ARG A 27 1.204 9.650 -0.571 1.00 0.49 H new ATOM 0 HG3 ARG A 27 1.590 8.043 0.009 1.00 0.49 H new ATOM 0 HD2 ARG A 27 0.524 9.249 1.820 1.00 1.03 H new ATOM 0 HD3 ARG A 27 2.210 9.030 2.243 1.00 1.03 H new ATOM 0 HE ARG A 27 2.554 11.339 2.136 1.00 0.77 H new ATOM 0 HH11 ARG A 27 -0.577 10.524 0.680 1.00 2.91 H new ATOM 0 HH12 ARG A 27 -1.095 12.209 0.565 1.00 2.91 H new ATOM 0 HH21 ARG A 27 1.892 13.511 1.967 1.00 2.36 H new ATOM 0 HH22 ARG A 27 0.305 13.903 1.295 1.00 2.36 H new ATOM 391 N GLN A 28 6.142 8.156 -1.405 1.00 0.37 N ATOM 392 CA GLN A 28 7.523 8.343 -1.807 1.00 0.47 C ATOM 393 C GLN A 28 7.833 7.907 -3.246 1.00 0.41 C ATOM 394 O GLN A 28 8.923 8.224 -3.709 1.00 0.54 O ATOM 395 CB GLN A 28 8.449 7.665 -0.796 1.00 0.55 C ATOM 396 CG GLN A 28 8.422 6.134 -0.906 1.00 0.52 C ATOM 397 CD GLN A 28 9.193 5.500 0.246 1.00 0.65 C ATOM 398 OE1 GLN A 28 10.156 4.769 0.046 1.00 0.85 O ATOM 399 NE2 GLN A 28 8.784 5.802 1.474 1.00 0.67 N ATOM 0 H GLN A 28 6.025 7.485 -0.646 1.00 0.37 H new ATOM 0 HA GLN A 28 7.705 9.418 -1.808 1.00 0.47 H new ATOM 0 HB2 GLN A 28 9.469 8.019 -0.948 1.00 0.55 H new ATOM 0 HB3 GLN A 28 8.157 7.958 0.212 1.00 0.55 H new ATOM 0 HG2 GLN A 28 7.391 5.782 -0.898 1.00 0.52 H new ATOM 0 HG3 GLN A 28 8.857 5.824 -1.856 1.00 0.52 H new ATOM 0 HE21 GLN A 28 7.979 6.414 1.607 1.00 0.67 H new ATOM 0 HE22 GLN A 28 9.275 5.422 2.283 1.00 0.67 H new ATOM 408 N LEU A 29 6.969 7.121 -3.911 1.00 0.25 N ATOM 409 CA LEU A 29 7.258 6.583 -5.240 1.00 0.22 C ATOM 410 C LEU A 29 7.457 7.698 -6.266 1.00 0.33 C ATOM 411 O LEU A 29 8.556 8.218 -6.431 1.00 0.67 O ATOM 412 CB LEU A 29 6.205 5.555 -5.643 1.00 0.24 C ATOM 413 CG LEU A 29 6.234 4.331 -4.716 1.00 0.34 C ATOM 414 CD1 LEU A 29 5.751 3.140 -5.514 1.00 0.43 C ATOM 415 CD2 LEU A 29 7.595 3.963 -4.111 1.00 0.61 C ATOM 0 H LEU A 29 6.059 6.846 -3.541 1.00 0.25 H new ATOM 0 HA LEU A 29 8.209 6.051 -5.206 1.00 0.22 H new ATOM 0 HB2 LEU A 29 5.216 6.013 -5.612 1.00 0.24 H new ATOM 0 HB3 LEU A 29 6.378 5.239 -6.672 1.00 0.24 H new ATOM 0 HG LEU A 29 5.602 4.596 -3.868 1.00 0.34 H new ATOM 0 HD11 LEU A 29 5.760 2.251 -4.883 1.00 0.43 H new ATOM 0 HD12 LEU A 29 4.736 3.325 -5.866 1.00 0.43 H new ATOM 0 HD13 LEU A 29 6.409 2.984 -6.369 1.00 0.43 H new ATOM 0 HD21 LEU A 29 7.485 3.084 -3.476 1.00 0.61 H new ATOM 0 HD22 LEU A 29 8.303 3.747 -4.911 1.00 0.61 H new ATOM 0 HD23 LEU A 29 7.965 4.797 -3.515 1.00 0.61 H new ATOM 427 N ALA A 30 6.386 8.025 -6.983 1.00 0.25 N ATOM 428 CA ALA A 30 6.314 9.086 -7.983 1.00 0.27 C ATOM 429 C ALA A 30 5.020 8.930 -8.767 1.00 0.31 C ATOM 430 O ALA A 30 4.256 9.873 -8.937 1.00 0.33 O ATOM 431 CB ALA A 30 7.486 8.992 -8.964 1.00 0.31 C ATOM 0 H ALA A 30 5.499 7.532 -6.877 1.00 0.25 H new ATOM 0 HA ALA A 30 6.353 10.049 -7.474 1.00 0.27 H new ATOM 0 HB1 ALA A 30 7.410 9.793 -9.699 1.00 0.31 H new ATOM 0 HB2 ALA A 30 8.425 9.087 -8.419 1.00 0.31 H new ATOM 0 HB3 ALA A 30 7.458 8.029 -9.473 1.00 0.31 H new ATOM 437 N GLY A 31 4.806 7.713 -9.268 1.00 0.35 N ATOM 438 CA GLY A 31 3.736 7.428 -10.213 1.00 0.45 C ATOM 439 C GLY A 31 2.348 7.422 -9.567 1.00 0.40 C ATOM 440 O GLY A 31 1.332 7.524 -10.258 1.00 0.55 O ATOM 0 H GLY A 31 5.372 6.899 -9.027 1.00 0.35 H new ATOM 0 HA2 GLY A 31 3.756 8.172 -11.010 1.00 0.45 H new ATOM 0 HA3 GLY A 31 3.918 6.459 -10.677 1.00 0.45 H new ATOM 444 N VAL A 32 2.304 7.255 -8.242 1.00 0.29 N ATOM 445 CA VAL A 32 1.086 7.281 -7.450 1.00 0.36 C ATOM 446 C VAL A 32 0.419 8.649 -7.577 1.00 0.47 C ATOM 447 O VAL A 32 1.111 9.664 -7.541 1.00 0.54 O ATOM 448 CB VAL A 32 1.457 6.973 -5.992 1.00 0.37 C ATOM 449 CG1 VAL A 32 0.243 7.138 -5.066 1.00 0.58 C ATOM 450 CG2 VAL A 32 2.020 5.547 -5.891 1.00 0.29 C ATOM 0 H VAL A 32 3.141 7.094 -7.682 1.00 0.29 H new ATOM 0 HA VAL A 32 0.376 6.534 -7.805 1.00 0.36 H new ATOM 0 HB VAL A 32 2.219 7.683 -5.671 1.00 0.37 H new ATOM 0 HG11 VAL A 32 0.535 6.914 -4.040 1.00 0.58 H new ATOM 0 HG12 VAL A 32 -0.122 8.164 -5.123 1.00 0.58 H new ATOM 0 HG13 VAL A 32 -0.547 6.454 -5.376 1.00 0.58 H new ATOM 0 HG21 VAL A 32 2.282 5.332 -4.855 1.00 0.29 H new ATOM 0 HG22 VAL A 32 1.269 4.834 -6.231 1.00 0.29 H new ATOM 0 HG23 VAL A 32 2.909 5.462 -6.516 1.00 0.29 H new ATOM 460 N ASN A 33 -0.916 8.686 -7.657 1.00 0.51 N ATOM 461 CA ASN A 33 -1.654 9.936 -7.561 1.00 0.53 C ATOM 462 C ASN A 33 -2.171 10.040 -6.137 1.00 0.50 C ATOM 463 O ASN A 33 -2.002 11.055 -5.467 1.00 0.80 O ATOM 464 CB ASN A 33 -2.866 9.964 -8.494 1.00 0.75 C ATOM 465 CG ASN A 33 -2.599 9.541 -9.926 1.00 0.92 C ATOM 466 OD1 ASN A 33 -1.997 10.273 -10.704 1.00 2.17 O ATOM 467 ND2 ASN A 33 -3.123 8.375 -10.280 1.00 0.83 N ATOM 0 H ASN A 33 -1.501 7.861 -7.788 1.00 0.51 H new ATOM 0 HA ASN A 33 -0.991 10.755 -7.839 1.00 0.53 H new ATOM 0 HB2 ASN A 33 -3.637 9.314 -8.079 1.00 0.75 H new ATOM 0 HB3 ASN A 33 -3.273 10.975 -8.502 1.00 0.75 H new ATOM 0 HD21 ASN A 33 -3.035 8.047 -11.242 1.00 0.83 H new ATOM 0 HD22 ASN A 33 -3.614 7.806 -9.590 1.00 0.83 H new ATOM 474 N GLN A 34 -2.843 8.971 -5.700 1.00 0.46 N ATOM 475 CA GLN A 34 -3.577 8.923 -4.460 1.00 0.60 C ATOM 476 C GLN A 34 -3.532 7.496 -3.923 1.00 0.60 C ATOM 477 O GLN A 34 -3.196 6.557 -4.641 1.00 1.08 O ATOM 478 CB GLN A 34 -4.998 9.458 -4.697 1.00 0.71 C ATOM 479 CG GLN A 34 -5.801 8.735 -5.787 1.00 1.50 C ATOM 480 CD GLN A 34 -6.733 9.691 -6.527 1.00 1.04 C ATOM 481 OE1 GLN A 34 -7.649 10.250 -5.934 1.00 1.38 O ATOM 482 NE2 GLN A 34 -6.510 9.904 -7.822 1.00 0.78 N ATOM 0 H GLN A 34 -2.884 8.097 -6.224 1.00 0.46 H new ATOM 0 HA GLN A 34 -3.132 9.562 -3.697 1.00 0.60 H new ATOM 0 HB2 GLN A 34 -5.552 9.396 -3.760 1.00 0.71 H new ATOM 0 HB3 GLN A 34 -4.931 10.514 -4.959 1.00 0.71 H new ATOM 0 HG2 GLN A 34 -5.116 8.272 -6.497 1.00 1.50 H new ATOM 0 HG3 GLN A 34 -6.385 7.932 -5.337 1.00 1.50 H new ATOM 0 HE21 GLN A 34 -5.741 9.427 -8.292 1.00 0.78 H new ATOM 0 HE22 GLN A 34 -7.108 10.545 -8.344 1.00 0.78 H new ATOM 491 N VAL A 35 -3.817 7.351 -2.635 1.00 0.34 N ATOM 492 CA VAL A 35 -3.707 6.109 -1.887 1.00 0.32 C ATOM 493 C VAL A 35 -4.700 6.159 -0.733 1.00 0.36 C ATOM 494 O VAL A 35 -4.866 7.220 -0.132 1.00 0.54 O ATOM 495 CB VAL A 35 -2.248 5.893 -1.428 1.00 0.54 C ATOM 496 CG1 VAL A 35 -1.569 7.174 -0.917 1.00 1.19 C ATOM 497 CG2 VAL A 35 -2.127 4.826 -0.329 1.00 1.43 C ATOM 0 H VAL A 35 -4.144 8.128 -2.061 1.00 0.34 H new ATOM 0 HA VAL A 35 -3.957 5.249 -2.509 1.00 0.32 H new ATOM 0 HB VAL A 35 -1.738 5.558 -2.331 1.00 0.54 H new ATOM 0 HG11 VAL A 35 -0.547 6.947 -0.612 1.00 1.19 H new ATOM 0 HG12 VAL A 35 -1.553 7.919 -1.712 1.00 1.19 H new ATOM 0 HG13 VAL A 35 -2.124 7.565 -0.064 1.00 1.19 H new ATOM 0 HG21 VAL A 35 -1.081 4.714 -0.044 1.00 1.43 H new ATOM 0 HG22 VAL A 35 -2.710 5.131 0.540 1.00 1.43 H new ATOM 0 HG23 VAL A 35 -2.505 3.874 -0.703 1.00 1.43 H new ATOM 507 N GLN A 36 -5.374 5.039 -0.441 1.00 0.33 N ATOM 508 CA GLN A 36 -6.281 4.922 0.677 1.00 0.51 C ATOM 509 C GLN A 36 -6.018 3.590 1.397 1.00 0.32 C ATOM 510 O GLN A 36 -6.300 2.500 0.896 1.00 0.40 O ATOM 511 CB GLN A 36 -7.721 5.126 0.191 1.00 0.91 C ATOM 512 CG GLN A 36 -8.159 4.041 -0.792 1.00 1.21 C ATOM 513 CD GLN A 36 -9.485 4.331 -1.476 1.00 1.33 C ATOM 514 OE1 GLN A 36 -10.451 3.597 -1.269 1.00 2.09 O ATOM 515 NE2 GLN A 36 -9.531 5.369 -2.307 1.00 1.42 N ATOM 0 H GLN A 36 -5.294 4.184 -0.991 1.00 0.33 H new ATOM 0 HA GLN A 36 -6.114 5.701 1.420 1.00 0.51 H new ATOM 0 HB2 GLN A 36 -8.394 5.130 1.048 1.00 0.91 H new ATOM 0 HB3 GLN A 36 -7.806 6.102 -0.287 1.00 0.91 H new ATOM 0 HG2 GLN A 36 -7.388 3.920 -1.552 1.00 1.21 H new ATOM 0 HG3 GLN A 36 -8.235 3.092 -0.261 1.00 1.21 H new ATOM 0 HE21 GLN A 36 -8.703 5.948 -2.446 1.00 1.42 H new ATOM 0 HE22 GLN A 36 -10.394 5.585 -2.806 1.00 1.42 H new ATOM 524 N VAL A 37 -5.448 3.708 2.589 1.00 0.25 N ATOM 525 CA VAL A 37 -5.228 2.670 3.571 1.00 0.26 C ATOM 526 C VAL A 37 -6.389 2.770 4.567 1.00 0.28 C ATOM 527 O VAL A 37 -6.660 3.853 5.082 1.00 0.47 O ATOM 528 CB VAL A 37 -3.835 2.873 4.223 1.00 0.46 C ATOM 529 CG1 VAL A 37 -2.826 3.471 3.228 1.00 1.52 C ATOM 530 CG2 VAL A 37 -3.802 3.791 5.456 1.00 1.55 C ATOM 0 H VAL A 37 -5.101 4.610 2.915 1.00 0.25 H new ATOM 0 HA VAL A 37 -5.215 1.668 3.143 1.00 0.26 H new ATOM 0 HB VAL A 37 -3.574 1.862 4.537 1.00 0.46 H new ATOM 0 HG11 VAL A 37 -1.862 3.599 3.720 1.00 1.52 H new ATOM 0 HG12 VAL A 37 -2.713 2.800 2.377 1.00 1.52 H new ATOM 0 HG13 VAL A 37 -3.187 4.439 2.881 1.00 1.52 H new ATOM 0 HG21 VAL A 37 -2.781 3.862 5.830 1.00 1.55 H new ATOM 0 HG22 VAL A 37 -4.157 4.784 5.180 1.00 1.55 H new ATOM 0 HG23 VAL A 37 -4.445 3.379 6.234 1.00 1.55 H new ATOM 540 N LEU A 38 -7.121 1.677 4.794 1.00 0.34 N ATOM 541 CA LEU A 38 -8.217 1.622 5.741 1.00 0.42 C ATOM 542 C LEU A 38 -7.968 0.451 6.694 1.00 0.39 C ATOM 543 O LEU A 38 -7.976 -0.713 6.280 1.00 0.37 O ATOM 544 CB LEU A 38 -9.531 1.483 4.966 1.00 0.59 C ATOM 545 CG LEU A 38 -10.712 1.125 5.867 1.00 0.69 C ATOM 546 CD1 LEU A 38 -11.002 2.189 6.934 1.00 0.74 C ATOM 547 CD2 LEU A 38 -11.972 0.900 5.024 1.00 0.79 C ATOM 0 H LEU A 38 -6.959 0.793 4.311 1.00 0.34 H new ATOM 0 HA LEU A 38 -8.285 2.532 6.338 1.00 0.42 H new ATOM 0 HB2 LEU A 38 -9.744 2.419 4.449 1.00 0.59 H new ATOM 0 HB3 LEU A 38 -9.417 0.715 4.201 1.00 0.59 H new ATOM 0 HG LEU A 38 -10.433 0.209 6.388 1.00 0.69 H new ATOM 0 HD11 LEU A 38 -11.852 1.874 7.540 1.00 0.74 H new ATOM 0 HD12 LEU A 38 -10.127 2.312 7.572 1.00 0.74 H new ATOM 0 HD13 LEU A 38 -11.234 3.137 6.449 1.00 0.74 H new ATOM 0 HD21 LEU A 38 -12.806 0.646 5.678 1.00 0.79 H new ATOM 0 HD22 LEU A 38 -12.208 1.810 4.472 1.00 0.79 H new ATOM 0 HD23 LEU A 38 -11.799 0.084 4.322 1.00 0.79 H new ATOM 559 N PHE A 39 -7.765 0.782 7.971 1.00 0.69 N ATOM 560 CA PHE A 39 -7.632 -0.182 9.050 1.00 0.81 C ATOM 561 C PHE A 39 -8.887 -1.008 9.246 1.00 0.91 C ATOM 562 O PHE A 39 -9.926 -0.730 8.649 1.00 1.50 O ATOM 563 CB PHE A 39 -7.285 0.543 10.354 1.00 1.28 C ATOM 564 CG PHE A 39 -5.861 1.032 10.412 1.00 0.57 C ATOM 565 CD1 PHE A 39 -4.827 0.180 9.986 1.00 1.72 C ATOM 566 CD2 PHE A 39 -5.555 2.233 11.073 1.00 1.62 C ATOM 567 CE1 PHE A 39 -3.494 0.552 10.166 1.00 2.39 C ATOM 568 CE2 PHE A 39 -4.216 2.569 11.318 1.00 2.06 C ATOM 569 CZ PHE A 39 -3.189 1.724 10.866 1.00 2.17 C ATOM 0 H PHE A 39 -7.688 1.750 8.284 1.00 0.69 H new ATOM 0 HA PHE A 39 -6.830 -0.867 8.775 1.00 0.81 H new ATOM 0 HB2 PHE A 39 -7.957 1.392 10.478 1.00 1.28 H new ATOM 0 HB3 PHE A 39 -7.464 -0.130 11.193 1.00 1.28 H new ATOM 0 HD1 PHE A 39 -5.065 -0.764 9.519 1.00 1.72 H new ATOM 0 HD2 PHE A 39 -6.347 2.894 11.391 1.00 1.62 H new ATOM 0 HE1 PHE A 39 -2.701 -0.063 9.766 1.00 2.39 H new ATOM 0 HE2 PHE A 39 -3.975 3.476 11.853 1.00 2.06 H new ATOM 0 HZ PHE A 39 -2.158 1.981 11.060 1.00 2.17 H new ATOM 579 N ALA A 40 -8.764 -2.054 10.063 1.00 0.89 N ATOM 580 CA ALA A 40 -9.813 -3.013 10.357 1.00 0.94 C ATOM 581 C ALA A 40 -10.184 -3.906 9.163 1.00 0.73 C ATOM 582 O ALA A 40 -10.436 -5.088 9.358 1.00 0.92 O ATOM 583 CB ALA A 40 -11.041 -2.330 10.974 1.00 1.23 C ATOM 0 H ALA A 40 -7.894 -2.259 10.554 1.00 0.89 H new ATOM 0 HA ALA A 40 -9.401 -3.691 11.104 1.00 0.94 H new ATOM 0 HB1 ALA A 40 -11.807 -3.077 11.182 1.00 1.23 H new ATOM 0 HB2 ALA A 40 -10.755 -1.836 11.903 1.00 1.23 H new ATOM 0 HB3 ALA A 40 -11.435 -1.591 10.277 1.00 1.23 H new ATOM 589 N THR A 41 -10.226 -3.364 7.937 1.00 0.51 N ATOM 590 CA THR A 41 -10.380 -4.137 6.708 1.00 0.39 C ATOM 591 C THR A 41 -9.032 -4.601 6.144 1.00 0.36 C ATOM 592 O THR A 41 -9.011 -5.251 5.102 1.00 0.67 O ATOM 593 CB THR A 41 -11.147 -3.309 5.669 1.00 0.47 C ATOM 594 OG1 THR A 41 -10.492 -2.086 5.394 1.00 1.93 O ATOM 595 CG2 THR A 41 -12.574 -3.010 6.138 1.00 2.07 C ATOM 0 H THR A 41 -10.152 -2.360 7.775 1.00 0.51 H new ATOM 0 HA THR A 41 -10.948 -5.036 6.947 1.00 0.39 H new ATOM 0 HB THR A 41 -11.183 -3.909 4.759 1.00 0.47 H new ATOM 0 HG1 THR A 41 -9.643 -2.053 5.882 1.00 1.93 H new ATOM 0 HG21 THR A 41 -13.091 -2.422 5.379 1.00 2.07 H new ATOM 0 HG22 THR A 41 -13.108 -3.947 6.297 1.00 2.07 H new ATOM 0 HG23 THR A 41 -12.540 -2.448 7.072 1.00 2.07 H new ATOM 603 N GLU A 42 -7.925 -4.182 6.778 1.00 0.35 N ATOM 604 CA GLU A 42 -6.542 -4.508 6.432 1.00 0.50 C ATOM 605 C GLU A 42 -6.271 -4.487 4.919 1.00 0.47 C ATOM 606 O GLU A 42 -5.490 -5.290 4.396 1.00 0.62 O ATOM 607 CB GLU A 42 -6.100 -5.812 7.122 1.00 0.74 C ATOM 608 CG GLU A 42 -6.881 -7.077 6.720 1.00 2.42 C ATOM 609 CD GLU A 42 -8.066 -7.374 7.633 1.00 3.39 C ATOM 610 OE1 GLU A 42 -7.807 -7.547 8.843 1.00 3.48 O ATOM 611 OE2 GLU A 42 -9.195 -7.458 7.104 1.00 4.66 O ATOM 0 H GLU A 42 -7.980 -3.571 7.593 1.00 0.35 H new ATOM 0 HA GLU A 42 -5.911 -3.710 6.824 1.00 0.50 H new ATOM 0 HB2 GLU A 42 -5.044 -5.975 6.907 1.00 0.74 H new ATOM 0 HB3 GLU A 42 -6.189 -5.679 8.200 1.00 0.74 H new ATOM 0 HG2 GLU A 42 -7.240 -6.964 5.697 1.00 2.42 H new ATOM 0 HG3 GLU A 42 -6.203 -7.931 6.727 1.00 2.42 H new ATOM 618 N LYS A 43 -6.891 -3.528 4.222 1.00 0.37 N ATOM 619 CA LYS A 43 -6.947 -3.510 2.771 1.00 0.42 C ATOM 620 C LYS A 43 -6.252 -2.246 2.318 1.00 0.36 C ATOM 621 O LYS A 43 -6.574 -1.153 2.795 1.00 0.50 O ATOM 622 CB LYS A 43 -8.393 -3.631 2.251 1.00 0.66 C ATOM 623 CG LYS A 43 -9.282 -2.398 2.481 1.00 1.41 C ATOM 624 CD LYS A 43 -9.350 -1.520 1.219 1.00 0.91 C ATOM 625 CE LYS A 43 -9.905 -0.130 1.556 1.00 0.60 C ATOM 626 NZ LYS A 43 -10.201 0.680 0.354 1.00 1.34 N ATOM 0 H LYS A 43 -7.369 -2.741 4.660 1.00 0.37 H new ATOM 0 HA LYS A 43 -6.436 -4.376 2.350 1.00 0.42 H new ATOM 0 HB2 LYS A 43 -8.360 -3.840 1.182 1.00 0.66 H new ATOM 0 HB3 LYS A 43 -8.862 -4.491 2.729 1.00 0.66 H new ATOM 0 HG2 LYS A 43 -10.286 -2.717 2.760 1.00 1.41 H new ATOM 0 HG3 LYS A 43 -8.890 -1.814 3.314 1.00 1.41 H new ATOM 0 HD2 LYS A 43 -8.356 -1.424 0.782 1.00 0.91 H new ATOM 0 HD3 LYS A 43 -9.982 -1.998 0.471 1.00 0.91 H new ATOM 0 HE2 LYS A 43 -10.815 -0.241 2.146 1.00 0.60 H new ATOM 0 HE3 LYS A 43 -9.185 0.402 2.178 1.00 0.60 H new ATOM 0 HZ1 LYS A 43 -10.573 1.607 0.643 1.00 1.34 H new ATOM 0 HZ2 LYS A 43 -9.330 0.813 -0.198 1.00 1.34 H new ATOM 0 HZ3 LYS A 43 -10.909 0.190 -0.229 1.00 1.34 H new ATOM 640 N LEU A 44 -5.288 -2.398 1.417 1.00 0.26 N ATOM 641 CA LEU A 44 -4.560 -1.316 0.842 1.00 0.28 C ATOM 642 C LEU A 44 -5.139 -1.034 -0.515 1.00 0.27 C ATOM 643 O LEU A 44 -5.398 -1.986 -1.250 1.00 0.35 O ATOM 644 CB LEU A 44 -3.088 -1.752 0.695 1.00 0.38 C ATOM 645 CG LEU A 44 -2.084 -0.868 1.419 1.00 0.56 C ATOM 646 CD1 LEU A 44 -0.907 -0.485 0.520 1.00 0.57 C ATOM 647 CD2 LEU A 44 -2.726 0.426 1.863 1.00 1.08 C ATOM 0 H LEU A 44 -4.997 -3.311 1.068 1.00 0.26 H new ATOM 0 HA LEU A 44 -4.621 -0.423 1.464 1.00 0.28 H new ATOM 0 HB2 LEU A 44 -2.987 -2.772 1.067 1.00 0.38 H new ATOM 0 HB3 LEU A 44 -2.834 -1.773 -0.365 1.00 0.38 H new ATOM 0 HG LEU A 44 -1.735 -1.450 2.272 1.00 0.56 H new ATOM 0 HD11 LEU A 44 -0.214 0.146 1.077 1.00 0.57 H new ATOM 0 HD12 LEU A 44 -0.391 -1.387 0.191 1.00 0.57 H new ATOM 0 HD13 LEU A 44 -1.275 0.059 -0.349 1.00 0.57 H new ATOM 0 HD21 LEU A 44 -1.988 1.040 2.378 1.00 1.08 H new ATOM 0 HD22 LEU A 44 -3.101 0.963 0.992 1.00 1.08 H new ATOM 0 HD23 LEU A 44 -3.553 0.209 2.539 1.00 1.08 H new ATOM 659 N VAL A 45 -5.316 0.249 -0.841 1.00 0.26 N ATOM 660 CA VAL A 45 -5.607 0.659 -2.194 1.00 0.24 C ATOM 661 C VAL A 45 -4.720 1.822 -2.591 1.00 0.25 C ATOM 662 O VAL A 45 -4.542 2.753 -1.810 1.00 0.40 O ATOM 663 CB VAL A 45 -7.094 0.990 -2.342 1.00 0.32 C ATOM 664 CG1 VAL A 45 -7.416 1.712 -3.653 1.00 0.65 C ATOM 665 CG2 VAL A 45 -7.829 -0.336 -2.313 1.00 0.76 C ATOM 0 H VAL A 45 -5.260 1.017 -0.173 1.00 0.26 H new ATOM 0 HA VAL A 45 -5.390 -0.164 -2.875 1.00 0.24 H new ATOM 0 HB VAL A 45 -7.394 1.662 -1.538 1.00 0.32 H new ATOM 0 HG11 VAL A 45 -8.485 1.920 -3.701 1.00 0.65 H new ATOM 0 HG12 VAL A 45 -6.861 2.649 -3.698 1.00 0.65 H new ATOM 0 HG13 VAL A 45 -7.131 1.081 -4.495 1.00 0.65 H new ATOM 0 HG21 VAL A 45 -8.900 -0.161 -2.415 1.00 0.76 H new ATOM 0 HG22 VAL A 45 -7.483 -0.962 -3.136 1.00 0.76 H new ATOM 0 HG23 VAL A 45 -7.633 -0.840 -1.367 1.00 0.76 H new ATOM 675 N VAL A 46 -4.182 1.762 -3.807 1.00 0.24 N ATOM 676 CA VAL A 46 -3.365 2.792 -4.401 1.00 0.24 C ATOM 677 C VAL A 46 -3.953 3.083 -5.777 1.00 0.25 C ATOM 678 O VAL A 46 -4.297 2.145 -6.491 1.00 0.43 O ATOM 679 CB VAL A 46 -1.918 2.290 -4.446 1.00 0.32 C ATOM 680 CG1 VAL A 46 -1.031 3.277 -5.204 1.00 0.45 C ATOM 681 CG2 VAL A 46 -1.408 2.107 -3.007 1.00 0.32 C ATOM 0 H VAL A 46 -4.315 0.959 -4.421 1.00 0.24 H new ATOM 0 HA VAL A 46 -3.357 3.722 -3.832 1.00 0.24 H new ATOM 0 HB VAL A 46 -1.882 1.335 -4.970 1.00 0.32 H new ATOM 0 HG11 VAL A 46 -0.007 2.904 -5.226 1.00 0.45 H new ATOM 0 HG12 VAL A 46 -1.399 3.387 -6.224 1.00 0.45 H new ATOM 0 HG13 VAL A 46 -1.054 4.245 -4.704 1.00 0.45 H new ATOM 0 HG21 VAL A 46 -0.378 1.750 -3.029 1.00 0.32 H new ATOM 0 HG22 VAL A 46 -1.450 3.061 -2.482 1.00 0.32 H new ATOM 0 HG23 VAL A 46 -2.034 1.380 -2.489 1.00 0.32 H new ATOM 691 N ASP A 47 -4.084 4.362 -6.124 1.00 0.26 N ATOM 692 CA ASP A 47 -4.606 4.830 -7.398 1.00 0.27 C ATOM 693 C ASP A 47 -3.500 5.637 -8.094 1.00 0.35 C ATOM 694 O ASP A 47 -3.143 6.741 -7.663 1.00 0.56 O ATOM 695 CB ASP A 47 -5.932 5.577 -7.182 1.00 0.43 C ATOM 696 CG ASP A 47 -7.146 4.644 -7.223 1.00 1.22 C ATOM 697 OD1 ASP A 47 -7.616 4.371 -8.346 1.00 2.14 O ATOM 698 OD2 ASP A 47 -7.611 4.222 -6.138 1.00 2.22 O ATOM 0 H ASP A 47 -3.819 5.125 -5.501 1.00 0.26 H new ATOM 0 HA ASP A 47 -4.863 4.010 -8.068 1.00 0.27 H new ATOM 0 HB2 ASP A 47 -5.904 6.089 -6.220 1.00 0.43 H new ATOM 0 HB3 ASP A 47 -6.042 6.344 -7.948 1.00 0.43 H new ATOM 703 N ALA A 48 -2.918 5.053 -9.150 1.00 0.31 N ATOM 704 CA ALA A 48 -1.751 5.571 -9.866 1.00 0.43 C ATOM 705 C ALA A 48 -2.025 5.564 -11.368 1.00 0.55 C ATOM 706 O ALA A 48 -2.892 4.826 -11.843 1.00 0.88 O ATOM 707 CB ALA A 48 -0.491 4.741 -9.571 1.00 0.58 C ATOM 0 H ALA A 48 -3.261 4.176 -9.541 1.00 0.31 H new ATOM 0 HA ALA A 48 -1.573 6.590 -9.523 1.00 0.43 H new ATOM 0 HB1 ALA A 48 0.355 5.156 -10.120 1.00 0.58 H new ATOM 0 HB2 ALA A 48 -0.279 4.769 -8.502 1.00 0.58 H new ATOM 0 HB3 ALA A 48 -0.654 3.709 -9.881 1.00 0.58 H new ATOM 713 N ASP A 49 -1.231 6.343 -12.105 1.00 0.45 N ATOM 714 CA ASP A 49 -1.313 6.430 -13.562 1.00 0.52 C ATOM 715 C ASP A 49 0.000 5.897 -14.147 1.00 0.48 C ATOM 716 O ASP A 49 0.663 6.596 -14.907 1.00 0.63 O ATOM 717 CB ASP A 49 -1.586 7.890 -13.995 1.00 0.69 C ATOM 718 CG ASP A 49 -3.042 8.317 -13.861 1.00 0.89 C ATOM 719 OD1 ASP A 49 -3.651 7.931 -12.842 1.00 1.62 O ATOM 720 OD2 ASP A 49 -3.534 9.028 -14.765 1.00 1.99 O ATOM 0 H ASP A 49 -0.506 6.937 -11.702 1.00 0.45 H new ATOM 0 HA ASP A 49 -2.140 5.827 -13.938 1.00 0.52 H new ATOM 0 HB2 ASP A 49 -0.966 8.557 -13.396 1.00 0.69 H new ATOM 0 HB3 ASP A 49 -1.276 8.014 -15.033 1.00 0.69 H new ATOM 725 N ASN A 50 0.370 4.650 -13.807 1.00 0.45 N ATOM 726 CA ASN A 50 1.596 4.011 -14.324 1.00 0.67 C ATOM 727 C ASN A 50 1.857 2.539 -13.936 1.00 1.03 C ATOM 728 O ASN A 50 2.783 1.976 -14.511 1.00 2.95 O ATOM 729 CB ASN A 50 2.874 4.823 -14.012 1.00 0.72 C ATOM 730 CG ASN A 50 3.393 4.607 -12.598 1.00 0.55 C ATOM 731 OD1 ASN A 50 4.592 4.492 -12.379 1.00 1.57 O ATOM 732 ND2 ASN A 50 2.501 4.577 -11.610 1.00 0.58 N ATOM 0 H ASN A 50 -0.166 4.060 -13.171 1.00 0.45 H new ATOM 0 HA ASN A 50 1.377 4.004 -15.392 1.00 0.67 H new ATOM 0 HB2 ASN A 50 3.653 4.549 -14.723 1.00 0.72 H new ATOM 0 HB3 ASN A 50 2.667 5.883 -14.158 1.00 0.72 H new ATOM 0 HD21 ASN A 50 2.812 4.456 -10.646 1.00 0.58 H new ATOM 0 HD22 ASN A 50 1.507 4.675 -11.817 1.00 0.58 H new ATOM 739 N ASP A 51 1.126 1.923 -12.988 1.00 1.00 N ATOM 740 CA ASP A 51 1.315 0.535 -12.532 1.00 0.79 C ATOM 741 C ASP A 51 2.603 0.346 -11.723 1.00 0.57 C ATOM 742 O ASP A 51 3.696 0.332 -12.283 1.00 0.64 O ATOM 743 CB ASP A 51 1.209 -0.496 -13.670 1.00 1.10 C ATOM 744 CG ASP A 51 -0.118 -0.465 -14.415 1.00 3.13 C ATOM 745 OD1 ASP A 51 -1.122 -0.081 -13.777 1.00 4.29 O ATOM 746 OD2 ASP A 51 -0.113 -0.851 -15.602 1.00 4.13 O ATOM 0 H ASP A 51 0.363 2.394 -12.503 1.00 1.00 H new ATOM 0 HA ASP A 51 0.481 0.342 -11.857 1.00 0.79 H new ATOM 0 HB2 ASP A 51 2.017 -0.321 -14.381 1.00 1.10 H new ATOM 0 HB3 ASP A 51 1.358 -1.494 -13.257 1.00 1.10 H new ATOM 751 N ILE A 52 2.488 0.166 -10.396 1.00 0.45 N ATOM 752 CA ILE A 52 3.650 0.131 -9.503 1.00 0.38 C ATOM 753 C ILE A 52 3.413 -0.810 -8.315 1.00 0.34 C ATOM 754 O ILE A 52 3.996 -0.634 -7.249 1.00 0.31 O ATOM 755 CB ILE A 52 4.072 1.564 -9.076 1.00 0.33 C ATOM 756 CG1 ILE A 52 2.915 2.538 -8.785 1.00 0.34 C ATOM 757 CG2 ILE A 52 4.959 2.202 -10.150 1.00 0.46 C ATOM 758 CD1 ILE A 52 2.134 2.199 -7.517 1.00 0.49 C ATOM 0 H ILE A 52 1.595 0.042 -9.920 1.00 0.45 H new ATOM 0 HA ILE A 52 4.494 -0.285 -10.053 1.00 0.38 H new ATOM 0 HB ILE A 52 4.602 1.413 -8.136 1.00 0.33 H new ATOM 0 HG12 ILE A 52 3.315 3.548 -8.696 1.00 0.34 H new ATOM 0 HG13 ILE A 52 2.231 2.540 -9.633 1.00 0.34 H new ATOM 0 HG21 ILE A 52 5.246 3.205 -9.836 1.00 0.46 H new ATOM 0 HG22 ILE A 52 5.854 1.596 -10.290 1.00 0.46 H new ATOM 0 HG23 ILE A 52 4.409 2.259 -11.089 1.00 0.46 H new ATOM 0 HD11 ILE A 52 1.335 2.927 -7.376 1.00 0.49 H new ATOM 0 HD12 ILE A 52 1.704 1.202 -7.610 1.00 0.49 H new ATOM 0 HD13 ILE A 52 2.805 2.226 -6.658 1.00 0.49 H new ATOM 770 N ARG A 53 2.588 -1.847 -8.488 1.00 0.37 N ATOM 771 CA ARG A 53 2.195 -2.715 -7.375 1.00 0.36 C ATOM 772 C ARG A 53 3.396 -3.363 -6.723 1.00 0.31 C ATOM 773 O ARG A 53 3.516 -3.344 -5.504 1.00 0.33 O ATOM 774 CB ARG A 53 1.232 -3.820 -7.798 1.00 0.40 C ATOM 775 CG ARG A 53 0.123 -3.225 -8.646 1.00 0.44 C ATOM 776 CD ARG A 53 -1.105 -4.126 -8.717 1.00 0.60 C ATOM 777 NE ARG A 53 -0.795 -5.567 -8.826 1.00 0.77 N ATOM 778 CZ ARG A 53 -0.824 -6.308 -9.946 1.00 1.40 C ATOM 779 NH1 ARG A 53 -1.012 -5.723 -11.134 1.00 2.39 N ATOM 780 NH2 ARG A 53 -0.656 -7.631 -9.880 1.00 1.82 N ATOM 0 H ARG A 53 2.180 -2.105 -9.387 1.00 0.37 H new ATOM 0 HA ARG A 53 1.690 -2.059 -6.666 1.00 0.36 H new ATOM 0 HB2 ARG A 53 1.765 -4.586 -8.362 1.00 0.40 H new ATOM 0 HB3 ARG A 53 0.811 -4.307 -6.918 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -0.164 -2.257 -8.236 1.00 0.44 H new ATOM 0 HG3 ARG A 53 0.497 -3.046 -9.654 1.00 0.44 H new ATOM 0 HD2 ARG A 53 -1.713 -3.963 -7.827 1.00 0.60 H new ATOM 0 HD3 ARG A 53 -1.709 -3.830 -9.574 1.00 0.60 H new ATOM 0 HE ARG A 53 -0.533 -6.047 -7.965 1.00 0.77 H new ATOM 0 HH11 ARG A 53 -1.134 -4.712 -11.191 1.00 2.39 H new ATOM 0 HH12 ARG A 53 -1.034 -6.288 -11.983 1.00 2.39 H new ATOM 0 HH21 ARG A 53 -0.505 -8.082 -8.977 1.00 1.82 H new ATOM 0 HH22 ARG A 53 -0.679 -8.191 -10.732 1.00 1.82 H new ATOM 794 N ALA A 54 4.288 -3.915 -7.545 1.00 0.29 N ATOM 795 CA ALA A 54 5.522 -4.505 -7.069 1.00 0.29 C ATOM 796 C ALA A 54 6.337 -3.467 -6.304 1.00 0.29 C ATOM 797 O ALA A 54 7.046 -3.808 -5.360 1.00 0.30 O ATOM 798 CB ALA A 54 6.325 -5.030 -8.255 1.00 0.32 C ATOM 0 H ALA A 54 4.168 -3.962 -8.557 1.00 0.29 H new ATOM 0 HA ALA A 54 5.290 -5.331 -6.397 1.00 0.29 H new ATOM 0 HB1 ALA A 54 7.254 -5.474 -7.897 1.00 0.32 H new ATOM 0 HB2 ALA A 54 5.742 -5.784 -8.784 1.00 0.32 H new ATOM 0 HB3 ALA A 54 6.554 -4.207 -8.932 1.00 0.32 H new ATOM 804 N GLN A 55 6.249 -2.197 -6.716 1.00 0.27 N ATOM 805 CA GLN A 55 7.031 -1.153 -6.091 1.00 0.29 C ATOM 806 C GLN A 55 6.414 -0.774 -4.756 1.00 0.36 C ATOM 807 O GLN A 55 7.148 -0.542 -3.796 1.00 0.51 O ATOM 808 CB GLN A 55 7.217 0.030 -7.047 1.00 0.27 C ATOM 809 CG GLN A 55 8.486 0.826 -6.706 1.00 0.56 C ATOM 810 CD GLN A 55 8.743 1.968 -7.687 1.00 1.49 C ATOM 811 OE1 GLN A 55 8.857 3.124 -7.298 1.00 3.04 O ATOM 812 NE2 GLN A 55 8.844 1.664 -8.978 1.00 0.97 N ATOM 0 H GLN A 55 5.645 -1.880 -7.475 1.00 0.27 H new ATOM 0 HA GLN A 55 8.035 -1.518 -5.876 1.00 0.29 H new ATOM 0 HB2 GLN A 55 7.278 -0.334 -8.073 1.00 0.27 H new ATOM 0 HB3 GLN A 55 6.348 0.685 -6.992 1.00 0.27 H new ATOM 0 HG2 GLN A 55 8.397 1.231 -5.698 1.00 0.56 H new ATOM 0 HG3 GLN A 55 9.343 0.153 -6.705 1.00 0.56 H new ATOM 0 HE21 GLN A 55 8.746 0.696 -9.283 1.00 0.97 H new ATOM 0 HE22 GLN A 55 9.019 2.399 -9.663 1.00 0.97 H new ATOM 821 N VAL A 56 5.080 -0.762 -4.663 1.00 0.29 N ATOM 822 CA VAL A 56 4.461 -0.564 -3.373 1.00 0.24 C ATOM 823 C VAL A 56 4.819 -1.753 -2.486 1.00 0.21 C ATOM 824 O VAL A 56 5.416 -1.581 -1.423 1.00 0.32 O ATOM 825 CB VAL A 56 2.951 -0.431 -3.532 1.00 0.29 C ATOM 826 CG1 VAL A 56 2.327 -0.364 -2.133 1.00 0.40 C ATOM 827 CG2 VAL A 56 2.618 0.832 -4.324 1.00 0.52 C ATOM 0 H VAL A 56 4.436 -0.884 -5.445 1.00 0.29 H new ATOM 0 HA VAL A 56 4.824 0.355 -2.912 1.00 0.24 H new ATOM 0 HB VAL A 56 2.551 -1.287 -4.076 1.00 0.29 H new ATOM 0 HG11 VAL A 56 1.245 -0.268 -2.221 1.00 0.40 H new ATOM 0 HG12 VAL A 56 2.567 -1.274 -1.583 1.00 0.40 H new ATOM 0 HG13 VAL A 56 2.725 0.498 -1.598 1.00 0.40 H new ATOM 0 HG21 VAL A 56 1.537 0.919 -4.433 1.00 0.52 H new ATOM 0 HG22 VAL A 56 3.001 1.705 -3.795 1.00 0.52 H new ATOM 0 HG23 VAL A 56 3.078 0.775 -5.310 1.00 0.52 H new ATOM 837 N GLU A 57 4.463 -2.960 -2.936 1.00 0.24 N ATOM 838 CA GLU A 57 4.760 -4.191 -2.226 1.00 0.24 C ATOM 839 C GLU A 57 6.178 -4.198 -1.701 1.00 0.25 C ATOM 840 O GLU A 57 6.338 -4.301 -0.498 1.00 0.28 O ATOM 841 CB GLU A 57 4.498 -5.401 -3.114 1.00 0.28 C ATOM 842 CG GLU A 57 5.076 -6.696 -2.530 1.00 0.41 C ATOM 843 CD GLU A 57 4.592 -7.935 -3.266 1.00 1.20 C ATOM 844 OE1 GLU A 57 4.030 -7.764 -4.367 1.00 2.34 O ATOM 845 OE2 GLU A 57 4.805 -9.027 -2.693 1.00 2.16 O ATOM 0 H GLU A 57 3.957 -3.103 -3.810 1.00 0.24 H new ATOM 0 HA GLU A 57 4.094 -4.249 -1.365 1.00 0.24 H new ATOM 0 HB2 GLU A 57 3.424 -5.518 -3.255 1.00 0.28 H new ATOM 0 HB3 GLU A 57 4.931 -5.225 -4.099 1.00 0.28 H new ATOM 0 HG2 GLU A 57 6.164 -6.655 -2.571 1.00 0.41 H new ATOM 0 HG3 GLU A 57 4.800 -6.771 -1.478 1.00 0.41 H new ATOM 852 N SER A 58 7.190 -4.056 -2.558 1.00 0.23 N ATOM 853 CA SER A 58 8.587 -4.019 -2.139 1.00 0.27 C ATOM 854 C SER A 58 8.774 -3.132 -0.900 1.00 0.25 C ATOM 855 O SER A 58 9.479 -3.494 0.043 1.00 0.32 O ATOM 856 CB SER A 58 9.445 -3.533 -3.314 1.00 0.40 C ATOM 857 OG SER A 58 10.820 -3.569 -2.988 1.00 0.69 O ATOM 0 H SER A 58 7.061 -3.963 -3.566 1.00 0.23 H new ATOM 0 HA SER A 58 8.906 -5.022 -1.855 1.00 0.27 H new ATOM 0 HB2 SER A 58 9.259 -4.158 -4.188 1.00 0.40 H new ATOM 0 HB3 SER A 58 9.158 -2.516 -3.582 1.00 0.40 H new ATOM 0 HG SER A 58 11.346 -3.256 -3.753 1.00 0.69 H new ATOM 863 N ALA A 59 8.101 -1.979 -0.874 1.00 0.30 N ATOM 864 CA ALA A 59 8.250 -1.007 0.181 1.00 0.28 C ATOM 865 C ALA A 59 7.581 -1.511 1.460 1.00 0.27 C ATOM 866 O ALA A 59 8.184 -1.450 2.526 1.00 0.29 O ATOM 867 CB ALA A 59 7.659 0.312 -0.301 1.00 0.29 C ATOM 0 H ALA A 59 7.435 -1.703 -1.596 1.00 0.30 H new ATOM 0 HA ALA A 59 9.302 -0.851 0.420 1.00 0.28 H new ATOM 0 HB1 ALA A 59 7.760 1.064 0.482 1.00 0.29 H new ATOM 0 HB2 ALA A 59 8.189 0.644 -1.194 1.00 0.29 H new ATOM 0 HB3 ALA A 59 6.604 0.173 -0.536 1.00 0.29 H new ATOM 873 N LEU A 60 6.348 -2.020 1.375 1.00 0.27 N ATOM 874 CA LEU A 60 5.647 -2.586 2.519 1.00 0.29 C ATOM 875 C LEU A 60 6.363 -3.819 3.066 1.00 0.26 C ATOM 876 O LEU A 60 6.493 -4.000 4.278 1.00 0.32 O ATOM 877 CB LEU A 60 4.222 -2.945 2.101 1.00 0.33 C ATOM 878 CG LEU A 60 3.333 -1.704 2.140 1.00 0.61 C ATOM 879 CD1 LEU A 60 3.641 -0.665 1.066 1.00 1.88 C ATOM 880 CD2 LEU A 60 1.891 -2.146 1.961 1.00 1.64 C ATOM 0 H LEU A 60 5.812 -2.049 0.508 1.00 0.27 H new ATOM 0 HA LEU A 60 5.627 -1.843 3.316 1.00 0.29 H new ATOM 0 HB2 LEU A 60 4.225 -3.367 1.096 1.00 0.33 H new ATOM 0 HB3 LEU A 60 3.821 -3.709 2.767 1.00 0.33 H new ATOM 0 HG LEU A 60 3.521 -1.225 3.101 1.00 0.61 H new ATOM 0 HD11 LEU A 60 2.961 0.180 1.171 1.00 1.88 H new ATOM 0 HD12 LEU A 60 4.669 -0.320 1.178 1.00 1.88 H new ATOM 0 HD13 LEU A 60 3.514 -1.112 0.080 1.00 1.88 H new ATOM 0 HD21 LEU A 60 1.237 -1.274 1.986 1.00 1.64 H new ATOM 0 HD22 LEU A 60 1.782 -2.654 1.003 1.00 1.64 H new ATOM 0 HD23 LEU A 60 1.617 -2.828 2.766 1.00 1.64 H new ATOM 892 N GLN A 61 6.831 -4.670 2.159 1.00 0.23 N ATOM 893 CA GLN A 61 7.629 -5.837 2.501 1.00 0.31 C ATOM 894 C GLN A 61 8.856 -5.382 3.288 1.00 0.36 C ATOM 895 O GLN A 61 9.113 -5.887 4.378 1.00 0.47 O ATOM 896 CB GLN A 61 8.002 -6.621 1.231 1.00 0.35 C ATOM 897 CG GLN A 61 7.677 -8.120 1.330 1.00 0.50 C ATOM 898 CD GLN A 61 7.324 -8.693 -0.040 1.00 1.14 C ATOM 899 OE1 GLN A 61 8.206 -9.001 -0.834 1.00 2.48 O ATOM 900 NE2 GLN A 61 6.029 -8.817 -0.317 1.00 0.71 N ATOM 0 H GLN A 61 6.664 -4.566 1.158 1.00 0.23 H new ATOM 0 HA GLN A 61 7.056 -6.518 3.130 1.00 0.31 H new ATOM 0 HB2 GLN A 61 7.471 -6.196 0.380 1.00 0.35 H new ATOM 0 HB3 GLN A 61 9.067 -6.499 1.035 1.00 0.35 H new ATOM 0 HG2 GLN A 61 8.532 -8.655 1.743 1.00 0.50 H new ATOM 0 HG3 GLN A 61 6.844 -8.271 2.017 1.00 0.50 H new ATOM 0 HE21 GLN A 61 5.331 -8.547 0.376 1.00 0.71 H new ATOM 0 HE22 GLN A 61 5.734 -9.182 -1.223 1.00 0.71 H new ATOM 909 N LYS A 62 9.583 -4.394 2.757 1.00 0.32 N ATOM 910 CA LYS A 62 10.747 -3.842 3.428 1.00 0.39 C ATOM 911 C LYS A 62 10.363 -3.234 4.785 1.00 0.40 C ATOM 912 O LYS A 62 11.085 -3.404 5.765 1.00 0.52 O ATOM 913 CB LYS A 62 11.431 -2.813 2.517 1.00 0.46 C ATOM 914 CG LYS A 62 12.778 -2.333 3.083 1.00 1.30 C ATOM 915 CD LYS A 62 12.845 -0.801 3.076 1.00 1.86 C ATOM 916 CE LYS A 62 14.167 -0.322 3.695 1.00 3.04 C ATOM 917 NZ LYS A 62 14.236 1.151 3.781 1.00 4.02 N ATOM 0 H LYS A 62 9.377 -3.962 1.856 1.00 0.32 H new ATOM 0 HA LYS A 62 11.456 -4.645 3.629 1.00 0.39 H new ATOM 0 HB2 LYS A 62 11.590 -3.252 1.532 1.00 0.46 H new ATOM 0 HB3 LYS A 62 10.771 -1.956 2.381 1.00 0.46 H new ATOM 0 HG2 LYS A 62 12.906 -2.704 4.100 1.00 1.30 H new ATOM 0 HG3 LYS A 62 13.596 -2.742 2.489 1.00 1.30 H new ATOM 0 HD2 LYS A 62 12.759 -0.431 2.054 1.00 1.86 H new ATOM 0 HD3 LYS A 62 12.004 -0.391 3.635 1.00 1.86 H new ATOM 0 HE2 LYS A 62 14.276 -0.749 4.692 1.00 3.04 H new ATOM 0 HE3 LYS A 62 15.001 -0.690 3.098 1.00 3.04 H new ATOM 0 HZ1 LYS A 62 15.144 1.432 4.204 1.00 4.02 H new ATOM 0 HZ2 LYS A 62 14.158 1.558 2.827 1.00 4.02 H new ATOM 0 HZ3 LYS A 62 13.455 1.501 4.372 1.00 4.02 H new ATOM 931 N ALA A 63 9.251 -2.495 4.837 1.00 0.37 N ATOM 932 CA ALA A 63 8.743 -1.876 6.055 1.00 0.48 C ATOM 933 C ALA A 63 8.459 -2.937 7.119 1.00 0.58 C ATOM 934 O ALA A 63 8.753 -2.724 8.293 1.00 0.80 O ATOM 935 CB ALA A 63 7.490 -1.052 5.746 1.00 0.51 C ATOM 0 H ALA A 63 8.672 -2.310 4.018 1.00 0.37 H new ATOM 0 HA ALA A 63 9.503 -1.203 6.451 1.00 0.48 H new ATOM 0 HB1 ALA A 63 7.120 -0.595 6.664 1.00 0.51 H new ATOM 0 HB2 ALA A 63 7.736 -0.272 5.025 1.00 0.51 H new ATOM 0 HB3 ALA A 63 6.721 -1.702 5.329 1.00 0.51 H new ATOM 941 N GLY A 64 7.902 -4.074 6.695 1.00 0.49 N ATOM 942 CA GLY A 64 7.766 -5.273 7.506 1.00 0.60 C ATOM 943 C GLY A 64 6.324 -5.765 7.553 1.00 0.61 C ATOM 944 O GLY A 64 5.806 -6.023 8.638 1.00 0.74 O ATOM 0 H GLY A 64 7.525 -4.183 5.753 1.00 0.49 H new ATOM 0 HA2 GLY A 64 8.405 -6.059 7.103 1.00 0.60 H new ATOM 0 HA3 GLY A 64 8.113 -5.068 8.519 1.00 0.60 H new ATOM 948 N TYR A 65 5.677 -5.918 6.391 1.00 0.52 N ATOM 949 CA TYR A 65 4.342 -6.501 6.299 1.00 0.55 C ATOM 950 C TYR A 65 4.279 -7.474 5.128 1.00 0.52 C ATOM 951 O TYR A 65 4.670 -7.124 4.015 1.00 0.94 O ATOM 952 CB TYR A 65 3.292 -5.400 6.126 1.00 0.58 C ATOM 953 CG TYR A 65 3.308 -4.363 7.229 1.00 0.88 C ATOM 954 CD1 TYR A 65 2.755 -4.674 8.485 1.00 2.55 C ATOM 955 CD2 TYR A 65 4.041 -3.174 7.059 1.00 1.55 C ATOM 956 CE1 TYR A 65 2.969 -3.817 9.578 1.00 2.93 C ATOM 957 CE2 TYR A 65 4.259 -2.322 8.154 1.00 1.63 C ATOM 958 CZ TYR A 65 3.756 -2.664 9.420 1.00 1.77 C ATOM 959 OH TYR A 65 4.056 -1.888 10.499 1.00 2.28 O ATOM 0 H TYR A 65 6.068 -5.640 5.491 1.00 0.52 H new ATOM 0 HA TYR A 65 4.131 -7.042 7.221 1.00 0.55 H new ATOM 0 HB2 TYR A 65 3.455 -4.903 5.170 1.00 0.58 H new ATOM 0 HB3 TYR A 65 2.303 -5.857 6.084 1.00 0.58 H new ATOM 0 HD1 TYR A 65 2.166 -5.571 8.609 1.00 2.55 H new ATOM 0 HD2 TYR A 65 4.436 -2.917 6.087 1.00 1.55 H new ATOM 0 HE1 TYR A 65 2.529 -4.044 10.538 1.00 2.93 H new ATOM 0 HE2 TYR A 65 4.813 -1.404 8.023 1.00 1.63 H new ATOM 0 HH TYR A 65 4.609 -1.131 10.214 1.00 2.28 H new ATOM 969 N SER A 66 3.760 -8.682 5.363 1.00 0.75 N ATOM 970 CA SER A 66 3.530 -9.645 4.301 1.00 0.69 C ATOM 971 C SER A 66 2.148 -9.377 3.723 1.00 0.65 C ATOM 972 O SER A 66 1.139 -9.687 4.360 1.00 1.11 O ATOM 973 CB SER A 66 3.625 -11.072 4.835 1.00 0.92 C ATOM 974 OG SER A 66 4.836 -11.239 5.548 1.00 2.14 O ATOM 0 H SER A 66 3.492 -9.011 6.290 1.00 0.75 H new ATOM 0 HA SER A 66 4.289 -9.540 3.526 1.00 0.69 H new ATOM 0 HB2 SER A 66 2.777 -11.283 5.486 1.00 0.92 H new ATOM 0 HB3 SER A 66 3.578 -11.782 4.010 1.00 0.92 H new ATOM 0 HG SER A 66 4.891 -12.156 5.890 1.00 2.14 H new ATOM 980 N LEU A 67 2.113 -8.793 2.529 1.00 0.39 N ATOM 981 CA LEU A 67 0.889 -8.611 1.768 1.00 0.38 C ATOM 982 C LEU A 67 0.786 -9.654 0.667 1.00 0.38 C ATOM 983 O LEU A 67 1.669 -10.491 0.499 1.00 0.40 O ATOM 984 CB LEU A 67 0.769 -7.177 1.232 1.00 0.35 C ATOM 985 CG LEU A 67 1.918 -6.654 0.370 1.00 0.31 C ATOM 986 CD1 LEU A 67 1.921 -7.318 -1.009 1.00 0.75 C ATOM 987 CD2 LEU A 67 1.655 -5.150 0.288 1.00 0.73 C ATOM 0 H LEU A 67 2.944 -8.430 2.061 1.00 0.39 H new ATOM 0 HA LEU A 67 0.041 -8.760 2.437 1.00 0.38 H new ATOM 0 HB2 LEU A 67 -0.149 -7.111 0.648 1.00 0.35 H new ATOM 0 HB3 LEU A 67 0.654 -6.507 2.084 1.00 0.35 H new ATOM 0 HG LEU A 67 2.901 -6.875 0.787 1.00 0.31 H new ATOM 0 HD11 LEU A 67 2.749 -6.926 -1.600 1.00 0.75 H new ATOM 0 HD12 LEU A 67 2.036 -8.396 -0.894 1.00 0.75 H new ATOM 0 HD13 LEU A 67 0.980 -7.105 -1.517 1.00 0.75 H new ATOM 0 HD21 LEU A 67 2.431 -4.677 -0.314 1.00 0.73 H new ATOM 0 HD22 LEU A 67 0.682 -4.975 -0.171 1.00 0.73 H new ATOM 0 HD23 LEU A 67 1.665 -4.724 1.291 1.00 0.73 H new ATOM 999 N ARG A 68 -0.317 -9.590 -0.075 1.00 0.50 N ATOM 1000 CA ARG A 68 -0.513 -10.277 -1.336 1.00 0.58 C ATOM 1001 C ARG A 68 -1.041 -9.196 -2.266 1.00 0.71 C ATOM 1002 O ARG A 68 -1.924 -8.438 -1.845 1.00 1.09 O ATOM 1003 CB ARG A 68 -1.535 -11.407 -1.153 1.00 0.76 C ATOM 1004 CG ARG A 68 -1.085 -12.341 -0.026 1.00 0.55 C ATOM 1005 CD ARG A 68 -2.126 -13.424 0.275 1.00 1.53 C ATOM 1006 NE ARG A 68 -1.904 -14.028 1.601 1.00 2.54 N ATOM 1007 CZ ARG A 68 -2.165 -13.429 2.778 1.00 4.48 C ATOM 1008 NH1 ARG A 68 -2.624 -12.171 2.805 1.00 5.90 N ATOM 1009 NH2 ARG A 68 -1.965 -14.090 3.922 1.00 5.44 N ATOM 0 H ARG A 68 -1.127 -9.035 0.202 1.00 0.50 H new ATOM 0 HA ARG A 68 0.393 -10.740 -1.726 1.00 0.58 H new ATOM 0 HB2 ARG A 68 -2.514 -10.989 -0.921 1.00 0.76 H new ATOM 0 HB3 ARG A 68 -1.640 -11.968 -2.082 1.00 0.76 H new ATOM 0 HG2 ARG A 68 -0.141 -12.812 -0.301 1.00 0.55 H new ATOM 0 HG3 ARG A 68 -0.899 -11.757 0.875 1.00 0.55 H new ATOM 0 HD2 ARG A 68 -3.126 -12.992 0.233 1.00 1.53 H new ATOM 0 HD3 ARG A 68 -2.081 -14.198 -0.491 1.00 1.53 H new ATOM 0 HE ARG A 68 -1.523 -14.974 1.629 1.00 2.54 H new ATOM 0 HH11 ARG A 68 -2.776 -11.665 1.933 1.00 5.90 H new ATOM 0 HH12 ARG A 68 -2.821 -11.719 3.698 1.00 5.90 H new ATOM 0 HH21 ARG A 68 -1.615 -15.048 3.903 1.00 5.44 H new ATOM 0 HH22 ARG A 68 -2.163 -13.637 4.814 1.00 5.44 H new ATOM 1023 N ASP A 69 -0.482 -9.071 -3.471 1.00 0.57 N ATOM 1024 CA ASP A 69 -0.937 -8.103 -4.430 1.00 0.71 C ATOM 1025 C ASP A 69 -2.274 -8.592 -4.937 1.00 0.59 C ATOM 1026 O ASP A 69 -2.429 -9.738 -5.357 1.00 0.80 O ATOM 1027 CB ASP A 69 0.071 -7.915 -5.559 1.00 0.99 C ATOM 1028 CG ASP A 69 0.204 -9.133 -6.457 1.00 1.43 C ATOM 1029 OD1 ASP A 69 0.513 -10.213 -5.906 1.00 2.56 O ATOM 1030 OD2 ASP A 69 -0.007 -8.942 -7.677 1.00 2.22 O ATOM 0 H ASP A 69 0.297 -9.644 -3.795 1.00 0.57 H new ATOM 0 HA ASP A 69 -1.042 -7.120 -3.971 1.00 0.71 H new ATOM 0 HB2 ASP A 69 -0.227 -7.058 -6.163 1.00 0.99 H new ATOM 0 HB3 ASP A 69 1.045 -7.680 -5.131 1.00 0.99 H new ATOM 1035 N GLU A 70 -3.260 -7.722 -4.813 1.00 0.51 N ATOM 1036 CA GLU A 70 -4.569 -8.008 -5.336 1.00 0.49 C ATOM 1037 C GLU A 70 -4.667 -7.572 -6.790 1.00 0.50 C ATOM 1038 O GLU A 70 -3.727 -7.031 -7.376 1.00 0.59 O ATOM 1039 CB GLU A 70 -5.663 -7.378 -4.470 1.00 0.67 C ATOM 1040 CG GLU A 70 -6.384 -8.422 -3.634 1.00 0.46 C ATOM 1041 CD GLU A 70 -7.273 -9.366 -4.418 1.00 1.39 C ATOM 1042 OE1 GLU A 70 -7.434 -9.143 -5.633 1.00 2.38 O ATOM 1043 OE2 GLU A 70 -7.720 -10.337 -3.770 1.00 2.60 O ATOM 0 H GLU A 70 -3.172 -6.815 -4.354 1.00 0.51 H new ATOM 0 HA GLU A 70 -4.727 -9.086 -5.304 1.00 0.49 H new ATOM 0 HB2 GLU A 70 -5.222 -6.627 -3.814 1.00 0.67 H new ATOM 0 HB3 GLU A 70 -6.381 -6.862 -5.108 1.00 0.67 H new ATOM 0 HG2 GLU A 70 -5.642 -9.010 -3.094 1.00 0.46 H new ATOM 0 HG3 GLU A 70 -6.991 -7.911 -2.886 1.00 0.46 H new ATOM 1050 N GLN A 71 -5.834 -7.833 -7.368 1.00 0.59 N ATOM 1051 CA GLN A 71 -6.172 -7.387 -8.699 1.00 0.67 C ATOM 1052 C GLN A 71 -6.326 -5.862 -8.710 1.00 0.68 C ATOM 1053 O GLN A 71 -6.224 -5.182 -7.681 1.00 0.83 O ATOM 1054 CB GLN A 71 -7.446 -8.103 -9.175 1.00 0.84 C ATOM 1055 CG GLN A 71 -7.401 -9.633 -9.029 1.00 2.25 C ATOM 1056 CD GLN A 71 -6.162 -10.268 -9.656 1.00 4.15 C ATOM 1057 OE1 GLN A 71 -5.049 -10.289 -8.927 1.00 4.85 O flip ATOM 1058 NE2 GLN A 71 -6.197 -10.745 -10.784 1.00 5.36 N flip ATOM 0 H GLN A 71 -6.575 -8.367 -6.914 1.00 0.59 H new ATOM 0 HA GLN A 71 -5.372 -7.640 -9.395 1.00 0.67 H new ATOM 0 HB2 GLN A 71 -8.297 -7.720 -8.611 1.00 0.84 H new ATOM 0 HB3 GLN A 71 -7.620 -7.854 -10.222 1.00 0.84 H new ATOM 0 HG2 GLN A 71 -7.435 -9.890 -7.970 1.00 2.25 H new ATOM 0 HG3 GLN A 71 -8.291 -10.060 -9.490 1.00 2.25 H new ATOM 0 HE21 GLN A 71 -7.062 -10.717 -11.323 1.00 5.36 H new ATOM 0 HE22 GLN A 71 -5.361 -11.170 -11.184 1.00 5.36 H new