USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot 133:sc= 1.08 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.934 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.8 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.915 K(o=1.7,f=0.18) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.0576 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0703 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 149:sc= 0.0165 (180deg=0) USER MOD Set 4.2: A 66 THR OG1 : rot 180:sc= 0.0184 USER MOD Single : A 1 MET CE :methyl -110:sc= -0.219 (180deg=-0.528) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0.661 (180deg=0.634) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 11 LYS NZ :NH3+ -175:sc= 1.08 (180deg=0.912) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -77:sc= 0.428 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 1.46 (180deg=1.31) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0138 K(o=-0.014,f=-3.4!) USER MOD Single : A 33 LYS NZ :NH3+ 158:sc= -0.143 (180deg=-0.698) USER MOD Single : A 40 GLN : amide:sc= -0.032 K(o=-0.032,f=-1.1) USER MOD Single : A 41 GLN : amide:sc= 1.68 K(o=1.7,f=-3.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.379 K(o=0.38,f=-4.9!) USER MOD Single : A 59 TYR OH : rot 150:sc= 0.197 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 104:sc= 1.07 USER MOD Single : A 68 HIS : no HD1:sc= -0.0385 X(o=-0.039,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.411 5.071 -3.351 1.00 9.67 N ATOM 2 CA MET A 1 -12.270 5.366 -1.908 1.00 10.38 C ATOM 3 C MET A 1 -10.852 5.795 -1.743 1.00 9.62 C ATOM 4 O MET A 1 -10.060 5.629 -2.669 1.00 9.62 O ATOM 5 CB MET A 1 -12.594 4.243 -0.908 1.00 13.77 C ATOM 6 CG MET A 1 -11.602 3.099 -0.688 1.00 16.29 C ATOM 7 SD MET A 1 -12.271 1.633 0.154 1.00 17.17 S ATOM 8 CE MET A 1 -10.632 0.912 0.457 1.00 16.11 C ATOM 0 H1 MET A 1 -13.409 4.877 -3.570 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.088 5.889 -3.906 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.835 4.239 -3.593 1.00 9.67 H new ATOM 0 HA MET A 1 -13.022 6.114 -1.658 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.766 4.712 0.061 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.539 3.797 -1.218 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.208 2.792 -1.657 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.761 3.478 -0.107 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.502 0.029 -0.169 1.00 16.11 H new ATOM 0 HE2 MET A 1 -9.862 1.645 0.216 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.547 0.629 1.506 1.00 16.11 H new ATOM 20 N GLN A 2 -10.450 6.363 -0.592 1.00 9.27 N ATOM 21 CA GLN A 2 -9.154 6.902 -0.320 1.00 9.07 C ATOM 22 C GLN A 2 -8.609 6.050 0.775 1.00 8.72 C ATOM 23 O GLN A 2 -9.269 5.768 1.773 1.00 8.22 O ATOM 24 CB GLN A 2 -9.127 8.391 0.062 1.00 14.46 C ATOM 25 CG GLN A 2 -9.538 9.243 -1.140 1.00 17.01 C ATOM 26 CD GLN A 2 -9.715 10.726 -0.849 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.378 11.179 0.244 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.267 11.491 -1.830 1.00 19.49 N ATOM 0 H GLN A 2 -11.078 6.451 0.207 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.554 6.879 -1.230 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -9.803 8.574 0.897 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.128 8.672 0.394 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -8.786 9.129 -1.921 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.474 8.853 -1.539 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.530 11.067 -2.720 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.418 12.488 -1.675 1.00 19.49 H new ATOM 37 N ILE A 3 -7.369 5.550 0.627 1.00 5.87 N ATOM 38 CA ILE A 3 -6.519 5.044 1.660 1.00 5.07 C ATOM 39 C ILE A 3 -5.330 5.942 1.648 1.00 4.01 C ATOM 40 O ILE A 3 -5.017 6.614 0.667 1.00 4.61 O ATOM 41 CB ILE A 3 -6.118 3.603 1.545 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.246 3.313 0.311 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.333 2.663 1.615 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.913 1.845 0.048 1.00 10.83 C ATOM 0 H ILE A 3 -6.927 5.496 -0.290 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.068 5.049 2.601 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.492 3.398 2.413 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.753 3.712 -0.568 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.311 3.863 0.416 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -6.999 1.629 1.528 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.845 2.800 2.568 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.018 2.893 0.799 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.295 1.767 -0.846 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.371 1.436 0.901 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.836 1.283 -0.098 1.00 10.83 H new ATOM 56 N PHE A 4 -4.598 6.093 2.766 1.00 4.55 N ATOM 57 CA PHE A 4 -3.423 6.906 2.707 1.00 4.68 C ATOM 58 C PHE A 4 -2.276 5.996 2.983 1.00 5.30 C ATOM 59 O PHE A 4 -2.380 4.959 3.636 1.00 5.58 O ATOM 60 CB PHE A 4 -3.528 7.836 3.928 1.00 4.83 C ATOM 61 CG PHE A 4 -4.691 8.764 3.847 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.571 9.963 3.183 1.00 6.69 C ATOM 63 CD2 PHE A 4 -5.856 8.408 4.484 1.00 8.34 C ATOM 64 CE1 PHE A 4 -5.710 10.716 3.019 1.00 9.10 C ATOM 65 CE2 PHE A 4 -6.946 9.246 4.453 1.00 10.61 C ATOM 66 CZ PHE A 4 -6.893 10.323 3.601 1.00 8.90 C ATOM 0 H PHE A 4 -4.805 5.674 3.672 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.312 7.438 1.762 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.612 7.233 4.832 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.610 8.417 4.017 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -3.617 10.300 2.805 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -5.915 7.467 5.011 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -5.676 11.621 2.430 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -7.811 9.065 5.074 1.00 10.61 H new ATOM 0 HZ PHE A 4 -7.798 10.872 3.384 1.00 8.90 H new ATOM 76 N VAL A 5 -1.104 6.358 2.430 1.00 4.44 N ATOM 77 CA VAL A 5 0.049 5.554 2.691 1.00 3.87 C ATOM 78 C VAL A 5 1.094 6.466 3.236 1.00 4.93 C ATOM 79 O VAL A 5 1.582 7.295 2.470 1.00 6.84 O ATOM 80 CB VAL A 5 0.619 4.828 1.508 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.773 3.924 1.972 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.520 3.971 0.928 1.00 9.13 C ATOM 0 H VAL A 5 -0.956 7.169 1.829 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.263 4.769 3.379 1.00 3.87 H new ATOM 0 HB VAL A 5 1.006 5.521 0.761 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.189 3.395 1.114 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.550 4.534 2.434 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.400 3.201 2.697 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.156 3.420 0.061 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.868 3.268 1.685 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.345 4.617 0.627 1.00 9.13 H new ATOM 92 N LYS A 6 1.465 6.296 4.517 1.00 6.04 N ATOM 93 CA LYS A 6 2.283 7.210 5.251 1.00 6.12 C ATOM 94 C LYS A 6 3.522 6.585 5.793 1.00 6.57 C ATOM 95 O LYS A 6 3.590 5.391 6.081 1.00 5.76 O ATOM 96 CB LYS A 6 1.551 7.857 6.439 1.00 7.45 C ATOM 97 CG LYS A 6 0.149 8.390 6.134 1.00 11.12 C ATOM 98 CD LYS A 6 -0.682 8.974 7.278 1.00 14.54 C ATOM 99 CE LYS A 6 -2.155 9.291 7.010 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.865 9.729 8.233 1.00 20.55 N ATOM 0 H LYS A 6 1.182 5.484 5.066 1.00 6.04 H new ATOM 0 HA LYS A 6 2.540 7.968 4.511 1.00 6.12 H new ATOM 0 HB2 LYS A 6 1.476 7.123 7.241 1.00 7.45 H new ATOM 0 HB3 LYS A 6 2.160 8.679 6.815 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.248 9.162 5.371 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.425 7.576 5.692 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.638 8.275 8.113 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.197 9.893 7.607 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.225 10.072 6.252 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.647 8.407 6.603 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -3.619 10.398 7.976 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -3.282 8.903 8.707 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.194 10.195 8.876 1.00 20.55 H new ATOM 114 N THR A 7 4.548 7.446 5.920 1.00 7.41 N ATOM 115 CA THR A 7 5.834 7.153 6.472 1.00 7.48 C ATOM 116 C THR A 7 5.784 7.418 7.938 1.00 8.75 C ATOM 117 O THR A 7 4.724 7.782 8.445 1.00 8.58 O ATOM 118 CB THR A 7 6.953 7.903 5.811 1.00 9.61 C ATOM 119 OG1 THR A 7 6.938 9.301 6.061 1.00 11.78 O ATOM 120 CG2 THR A 7 6.794 7.733 4.291 1.00 9.17 C ATOM 0 H THR A 7 4.472 8.416 5.614 1.00 7.41 H new ATOM 0 HA THR A 7 6.057 6.103 6.285 1.00 7.48 H new ATOM 0 HB THR A 7 7.882 7.499 6.213 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.694 9.723 5.602 1.00 11.78 H new ATOM 0 HG21 THR A 7 7.594 8.268 3.779 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.844 6.674 4.036 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.831 8.136 3.979 1.00 9.17 H new ATOM 128 N LEU A 8 6.835 7.157 8.735 1.00 9.84 N ATOM 129 CA LEU A 8 6.795 7.307 10.157 1.00 14.15 C ATOM 130 C LEU A 8 6.697 8.766 10.440 1.00 17.37 C ATOM 131 O LEU A 8 5.938 9.223 11.294 1.00 17.01 O ATOM 132 CB LEU A 8 8.145 6.840 10.727 1.00 16.63 C ATOM 133 CG LEU A 8 8.223 5.343 11.073 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.679 4.874 11.237 1.00 18.59 C ATOM 135 CD2 LEU A 8 7.305 4.935 12.237 1.00 19.31 C ATOM 0 H LEU A 8 7.736 6.833 8.382 1.00 9.84 H new ATOM 0 HA LEU A 8 5.966 6.743 10.585 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.927 7.071 10.004 1.00 16.63 H new ATOM 0 HB3 LEU A 8 8.362 7.417 11.626 1.00 16.63 H new ATOM 0 HG LEU A 8 7.822 4.802 10.216 1.00 18.88 H new ATOM 0 HD11 LEU A 8 9.694 3.812 11.481 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.222 5.040 10.306 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.154 5.437 12.040 1.00 18.59 H new ATOM 0 HD21 LEU A 8 7.411 3.867 12.427 1.00 19.31 H new ATOM 0 HD22 LEU A 8 7.583 5.492 13.132 1.00 19.31 H new ATOM 0 HD23 LEU A 8 6.270 5.157 11.979 1.00 19.31 H new ATOM 147 N THR A 9 7.401 9.620 9.676 1.00 18.33 N ATOM 148 CA THR A 9 7.507 11.022 9.938 1.00 19.24 C ATOM 149 C THR A 9 6.373 11.831 9.410 1.00 19.48 C ATOM 150 O THR A 9 5.711 12.493 10.208 1.00 23.14 O ATOM 151 CB THR A 9 8.758 11.569 9.317 1.00 18.97 C ATOM 152 OG1 THR A 9 9.111 10.990 8.069 1.00 20.24 O ATOM 153 CG2 THR A 9 9.967 11.208 10.196 1.00 19.70 C ATOM 0 H THR A 9 7.915 9.324 8.846 1.00 18.33 H new ATOM 0 HA THR A 9 7.508 11.105 11.025 1.00 19.24 H new ATOM 0 HB THR A 9 8.546 12.632 9.204 1.00 18.97 H new ATOM 0 HG1 THR A 9 9.934 11.405 7.737 1.00 20.24 H new ATOM 0 HG21 THR A 9 10.876 11.605 9.745 1.00 19.70 H new ATOM 0 HG22 THR A 9 9.836 11.638 11.189 1.00 19.70 H new ATOM 0 HG23 THR A 9 10.046 10.124 10.278 1.00 19.70 H new ATOM 161 N GLY A 10 6.167 11.839 8.081 1.00 19.43 N ATOM 162 CA GLY A 10 5.043 12.572 7.586 1.00 18.74 C ATOM 163 C GLY A 10 5.261 12.902 6.150 1.00 17.62 C ATOM 164 O GLY A 10 5.290 14.077 5.788 1.00 19.74 O ATOM 0 H GLY A 10 6.742 11.367 7.383 1.00 19.43 H new ATOM 0 HA2 GLY A 10 4.132 11.984 7.701 1.00 18.74 H new ATOM 0 HA3 GLY A 10 4.908 13.486 8.164 1.00 18.74 H new ATOM 168 N LYS A 11 5.243 11.883 5.272 1.00 13.56 N ATOM 169 CA LYS A 11 4.905 12.257 3.934 1.00 11.91 C ATOM 170 C LYS A 11 3.679 11.457 3.659 1.00 10.18 C ATOM 171 O LYS A 11 3.637 10.230 3.736 1.00 9.10 O ATOM 172 CB LYS A 11 6.113 11.856 3.070 1.00 13.43 C ATOM 173 CG LYS A 11 6.131 12.321 1.612 1.00 16.69 C ATOM 174 CD LYS A 11 5.455 11.421 0.576 1.00 17.92 C ATOM 175 CE LYS A 11 6.275 10.235 0.063 1.00 20.81 C ATOM 176 NZ LYS A 11 7.396 10.734 -0.764 1.00 21.93 N ATOM 0 H LYS A 11 5.440 10.899 5.456 1.00 13.56 H new ATOM 0 HA LYS A 11 4.707 13.312 3.745 1.00 11.91 H new ATOM 0 HB2 LYS A 11 7.013 12.236 3.554 1.00 13.43 H new ATOM 0 HB3 LYS A 11 6.183 10.768 3.076 1.00 13.43 H new ATOM 0 HG2 LYS A 11 5.658 13.302 1.566 1.00 16.69 H new ATOM 0 HG3 LYS A 11 7.171 12.455 1.314 1.00 16.69 H new ATOM 0 HD2 LYS A 11 4.532 11.036 1.009 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.173 12.036 -0.279 1.00 17.92 H new ATOM 0 HE2 LYS A 11 6.658 9.654 0.902 1.00 20.81 H new ATOM 0 HE3 LYS A 11 5.643 9.569 -0.525 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 7.904 9.929 -1.183 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 7.025 11.341 -1.522 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 8.049 11.283 -0.169 1.00 21.93 H new ATOM 190 N THR A 12 2.556 12.123 3.334 1.00 9.63 N ATOM 191 CA THR A 12 1.305 11.446 3.184 1.00 9.85 C ATOM 192 C THR A 12 0.922 11.495 1.745 1.00 11.66 C ATOM 193 O THR A 12 0.698 12.602 1.257 1.00 12.33 O ATOM 194 CB THR A 12 0.274 12.084 4.068 1.00 10.85 C ATOM 195 OG1 THR A 12 0.414 11.847 5.461 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.123 11.546 3.717 1.00 9.63 C ATOM 0 H THR A 12 2.514 13.130 3.175 1.00 9.63 H new ATOM 0 HA THR A 12 1.383 10.402 3.489 1.00 9.85 H new ATOM 0 HB THR A 12 0.413 13.149 3.883 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.304 12.306 5.945 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.866 12.014 4.363 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.351 11.776 2.676 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.144 10.466 3.863 1.00 9.63 H new ATOM 204 N ILE A 13 0.930 10.327 1.079 1.00 10.42 N ATOM 205 CA ILE A 13 0.464 10.183 -0.265 1.00 11.84 C ATOM 206 C ILE A 13 -0.897 9.588 -0.152 1.00 10.55 C ATOM 207 O ILE A 13 -1.160 8.675 0.629 1.00 11.92 O ATOM 208 CB ILE A 13 1.366 9.415 -1.186 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.806 8.038 -0.663 1.00 14.87 C ATOM 210 CG2 ILE A 13 2.583 10.340 -1.361 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.869 7.349 -1.518 1.00 16.46 C ATOM 0 H ILE A 13 1.271 9.457 1.488 1.00 10.42 H new ATOM 0 HA ILE A 13 0.448 11.159 -0.749 1.00 11.84 H new ATOM 0 HB ILE A 13 0.842 9.176 -2.111 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.191 8.154 0.350 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.932 7.390 -0.600 1.00 14.87 H new ATOM 0 HG21 ILE A 13 3.308 9.866 -2.023 1.00 17.08 H new ATOM 0 HG22 ILE A 13 2.261 11.287 -1.794 1.00 17.08 H new ATOM 0 HG23 ILE A 13 3.044 10.523 -0.390 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.121 6.384 -1.077 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.483 7.198 -2.526 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.762 7.973 -1.561 1.00 16.46 H new ATOM 223 N THR A 14 -1.845 10.113 -0.949 1.00 9.39 N ATOM 224 CA THR A 14 -3.240 9.807 -0.866 1.00 9.63 C ATOM 225 C THR A 14 -3.559 8.845 -1.958 1.00 11.20 C ATOM 226 O THR A 14 -3.406 9.183 -3.130 1.00 11.63 O ATOM 227 CB THR A 14 -4.204 10.956 -0.896 1.00 10.38 C ATOM 228 OG1 THR A 14 -3.985 11.736 0.270 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.610 10.332 -0.918 1.00 11.66 C ATOM 0 H THR A 14 -1.628 10.783 -1.687 1.00 9.39 H new ATOM 0 HA THR A 14 -3.386 9.396 0.133 1.00 9.63 H new ATOM 0 HB THR A 14 -4.081 11.607 -1.761 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.387 11.288 1.043 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.359 11.124 -0.940 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.717 9.706 -1.804 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.752 9.723 -0.025 1.00 11.66 H new ATOM 237 N LEU A 15 -4.051 7.621 -1.694 1.00 8.29 N ATOM 238 CA LEU A 15 -4.358 6.753 -2.789 1.00 9.03 C ATOM 239 C LEU A 15 -5.780 6.555 -3.185 1.00 8.59 C ATOM 240 O LEU A 15 -6.590 6.120 -2.368 1.00 7.79 O ATOM 241 CB LEU A 15 -3.842 5.323 -2.557 1.00 11.08 C ATOM 242 CG LEU A 15 -2.308 5.229 -2.610 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.813 3.801 -2.324 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.698 5.604 -3.971 1.00 15.88 C ATOM 0 H LEU A 15 -4.231 7.243 -0.764 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.863 7.311 -3.584 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.190 4.969 -1.587 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.269 4.661 -3.310 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.989 5.942 -1.850 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.724 3.777 -2.371 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.140 3.495 -1.330 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.223 3.118 -3.068 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.613 5.511 -3.922 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.085 4.935 -4.740 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.963 6.632 -4.218 1.00 15.88 H new ATOM 256 N GLU A 16 -6.094 6.598 -4.492 1.00 11.04 N ATOM 257 CA GLU A 16 -7.458 6.378 -4.861 1.00 11.50 C ATOM 258 C GLU A 16 -7.626 4.946 -5.236 1.00 10.13 C ATOM 259 O GLU A 16 -7.174 4.520 -6.297 1.00 9.83 O ATOM 260 CB GLU A 16 -7.837 7.306 -6.027 1.00 17.22 C ATOM 261 CG GLU A 16 -7.652 8.793 -5.717 1.00 23.33 C ATOM 262 CD GLU A 16 -7.615 9.720 -6.923 1.00 26.99 C ATOM 263 OE1 GLU A 16 -8.505 9.787 -7.813 1.00 28.86 O ATOM 264 OE2 GLU A 16 -6.553 10.396 -6.968 1.00 28.90 O ATOM 0 H GLU A 16 -5.444 6.775 -5.257 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.119 6.605 -4.025 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.232 7.048 -6.896 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.878 7.127 -6.298 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -8.463 9.112 -5.062 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -6.724 8.916 -5.159 1.00 23.33 H new ATOM 271 N VAL A 17 -8.310 4.073 -4.475 1.00 8.99 N ATOM 272 CA VAL A 17 -8.400 2.650 -4.585 1.00 8.85 C ATOM 273 C VAL A 17 -9.810 2.169 -4.557 1.00 8.04 C ATOM 274 O VAL A 17 -10.658 2.698 -3.840 1.00 8.99 O ATOM 275 CB VAL A 17 -7.675 2.016 -3.435 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.148 2.163 -3.535 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.152 2.392 -2.022 1.00 10.54 C ATOM 0 H VAL A 17 -8.866 4.410 -3.689 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.956 2.373 -5.541 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.950 0.968 -3.555 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.679 1.685 -2.675 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.796 1.688 -4.451 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.885 3.221 -3.550 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.547 1.867 -1.282 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.050 3.468 -1.878 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.198 2.108 -1.903 1.00 10.54 H new ATOM 287 N GLU A 18 -10.137 1.060 -5.244 1.00 7.29 N ATOM 288 CA GLU A 18 -11.397 0.388 -5.168 1.00 7.08 C ATOM 289 C GLU A 18 -11.289 -0.756 -4.219 1.00 6.45 C ATOM 290 O GLU A 18 -10.156 -1.207 -4.061 1.00 5.28 O ATOM 291 CB GLU A 18 -11.766 -0.265 -6.511 1.00 10.28 C ATOM 292 CG GLU A 18 -12.385 0.783 -7.438 1.00 12.65 C ATOM 293 CD GLU A 18 -13.752 1.282 -6.995 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.695 0.457 -6.857 1.00 14.33 O ATOM 295 OE2 GLU A 18 -13.888 2.502 -6.712 1.00 18.17 O ATOM 0 H GLU A 18 -9.487 0.608 -5.887 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.134 1.134 -4.869 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.878 -0.695 -6.974 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.469 -1.082 -6.349 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.707 1.633 -7.510 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.473 0.360 -8.439 1.00 12.65 H new ATOM 302 N PRO A 19 -12.258 -1.171 -3.458 1.00 7.24 N ATOM 303 CA PRO A 19 -11.971 -2.178 -2.478 1.00 7.07 C ATOM 304 C PRO A 19 -11.850 -3.480 -3.192 1.00 6.65 C ATOM 305 O PRO A 19 -11.182 -4.299 -2.563 1.00 6.37 O ATOM 306 CB PRO A 19 -13.207 -2.106 -1.585 1.00 7.61 C ATOM 307 CG PRO A 19 -14.300 -1.719 -2.594 1.00 8.16 C ATOM 308 CD PRO A 19 -13.607 -0.627 -3.426 1.00 7.49 C ATOM 0 HA PRO A 19 -11.051 -2.055 -1.906 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.417 -3.059 -1.100 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.098 -1.363 -0.795 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.605 -2.566 -3.208 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -15.196 -1.346 -2.099 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.040 -0.520 -4.421 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.652 0.353 -2.952 1.00 7.49 H new ATOM 316 N SER A 20 -12.318 -3.701 -4.433 1.00 6.80 N ATOM 317 CA SER A 20 -12.119 -4.953 -5.095 1.00 6.28 C ATOM 318 C SER A 20 -10.804 -5.014 -5.792 1.00 8.45 C ATOM 319 O SER A 20 -10.521 -5.945 -6.545 1.00 7.26 O ATOM 320 CB SER A 20 -13.227 -5.084 -6.154 1.00 8.57 C ATOM 321 OG SER A 20 -14.451 -5.410 -5.512 1.00 11.13 O ATOM 0 H SER A 20 -12.835 -3.012 -4.979 1.00 6.80 H new ATOM 0 HA SER A 20 -12.144 -5.753 -4.355 1.00 6.28 H new ATOM 0 HB2 SER A 20 -13.330 -4.150 -6.707 1.00 8.57 H new ATOM 0 HB3 SER A 20 -12.965 -5.856 -6.878 1.00 8.57 H new ATOM 0 HG SER A 20 -15.160 -5.493 -6.183 1.00 11.13 H new ATOM 327 N ASP A 21 -9.902 -4.030 -5.631 1.00 7.50 N ATOM 328 CA ASP A 21 -8.659 -3.935 -6.333 1.00 7.70 C ATOM 329 C ASP A 21 -7.625 -4.600 -5.491 1.00 7.08 C ATOM 330 O ASP A 21 -7.872 -5.016 -4.360 1.00 8.11 O ATOM 331 CB ASP A 21 -8.350 -2.475 -6.704 1.00 11.00 C ATOM 332 CG ASP A 21 -7.389 -2.366 -7.879 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.119 -3.430 -8.497 1.00 14.36 O ATOM 334 OD2 ASP A 21 -6.916 -1.234 -8.167 1.00 18.03 O ATOM 0 H ASP A 21 -10.047 -3.261 -4.977 1.00 7.50 H new ATOM 0 HA ASP A 21 -8.690 -4.450 -7.293 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -9.279 -1.961 -6.949 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -7.923 -1.966 -5.840 1.00 11.00 H new ATOM 339 N THR A 22 -6.404 -4.783 -6.024 1.00 5.37 N ATOM 340 CA THR A 22 -5.372 -5.590 -5.450 1.00 6.01 C ATOM 341 C THR A 22 -4.242 -4.728 -5.001 1.00 8.01 C ATOM 342 O THR A 22 -4.092 -3.584 -5.426 1.00 8.11 O ATOM 343 CB THR A 22 -4.867 -6.675 -6.353 1.00 8.92 C ATOM 344 OG1 THR A 22 -4.549 -6.290 -7.682 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.991 -7.700 -6.583 1.00 9.65 C ATOM 0 H THR A 22 -6.122 -4.345 -6.901 1.00 5.37 H new ATOM 0 HA THR A 22 -5.825 -6.098 -4.598 1.00 6.01 H new ATOM 0 HB THR A 22 -3.971 -7.024 -5.840 1.00 8.92 H new ATOM 0 HG1 THR A 22 -4.229 -7.071 -8.181 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.632 -8.493 -7.239 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.294 -8.129 -5.628 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.845 -7.206 -7.046 1.00 9.65 H new ATOM 353 N ILE A 23 -3.475 -5.185 -3.996 1.00 8.32 N ATOM 354 CA ILE A 23 -2.414 -4.510 -3.316 1.00 9.92 C ATOM 355 C ILE A 23 -1.256 -4.495 -4.254 1.00 10.01 C ATOM 356 O ILE A 23 -0.480 -3.542 -4.203 1.00 8.71 O ATOM 357 CB ILE A 23 -2.135 -5.134 -1.981 1.00 10.78 C ATOM 358 CG1 ILE A 23 -3.352 -5.123 -1.040 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.982 -4.449 -1.229 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.723 -6.547 -0.629 1.00 12.30 C ATOM 0 H ILE A 23 -3.615 -6.124 -3.623 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.673 -3.482 -3.064 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.866 -6.161 -2.230 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.129 -4.529 -0.154 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -4.199 -4.649 -1.536 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.827 -4.945 -0.271 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.070 -4.515 -1.823 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -1.230 -3.401 -1.060 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.586 -6.520 0.037 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -3.967 -7.130 -1.517 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.881 -7.008 -0.113 1.00 12.30 H new ATOM 372 N GLU A 24 -1.244 -5.401 -5.248 1.00 9.54 N ATOM 373 CA GLU A 24 -0.326 -5.382 -6.344 1.00 11.81 C ATOM 374 C GLU A 24 -0.415 -4.118 -7.128 1.00 11.14 C ATOM 375 O GLU A 24 0.617 -3.477 -7.318 1.00 10.62 O ATOM 376 CB GLU A 24 -0.442 -6.623 -7.244 1.00 19.24 C ATOM 377 CG GLU A 24 0.672 -6.779 -8.281 1.00 27.76 C ATOM 378 CD GLU A 24 0.174 -7.781 -9.313 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.016 -8.991 -9.017 1.00 34.80 O ATOM 380 OE2 GLU A 24 0.060 -7.250 -10.450 1.00 36.51 O ATOM 0 H GLU A 24 -1.902 -6.179 -5.289 1.00 9.54 H new ATOM 0 HA GLU A 24 0.670 -5.418 -5.902 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.456 -7.511 -6.612 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.399 -6.587 -7.764 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.900 -5.822 -8.750 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.591 -7.131 -7.812 1.00 27.76 H new ATOM 387 N ASN A 25 -1.632 -3.640 -7.444 1.00 9.43 N ATOM 388 CA ASN A 25 -2.008 -2.417 -8.083 1.00 10.96 C ATOM 389 C ASN A 25 -1.669 -1.265 -7.200 1.00 9.68 C ATOM 390 O ASN A 25 -1.248 -0.225 -7.703 1.00 9.33 O ATOM 391 CB ASN A 25 -3.496 -2.404 -8.472 1.00 16.78 C ATOM 392 CG ASN A 25 -3.768 -3.099 -9.798 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.554 -2.509 -10.856 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.175 -4.396 -9.751 1.00 24.70 N ATOM 0 H ASN A 25 -2.461 -4.190 -7.218 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.444 -2.330 -9.012 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.076 -2.890 -7.687 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.842 -1.372 -8.531 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.314 -4.918 -10.616 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -4.341 -4.846 -8.851 1.00 24.70 H new ATOM 401 N VAL A 26 -1.770 -1.369 -5.862 1.00 6.52 N ATOM 402 CA VAL A 26 -1.408 -0.302 -4.983 1.00 5.53 C ATOM 403 C VAL A 26 0.040 0.036 -5.084 1.00 4.42 C ATOM 404 O VAL A 26 0.377 1.214 -5.197 1.00 3.40 O ATOM 405 CB VAL A 26 -1.740 -0.781 -3.601 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.337 0.198 -2.485 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.270 -0.909 -3.523 1.00 8.12 C ATOM 0 H VAL A 26 -2.107 -2.205 -5.385 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.947 0.609 -5.242 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.194 -1.712 -3.446 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.611 -0.221 -1.517 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.260 0.363 -2.517 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.854 1.147 -2.629 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.556 -1.256 -2.530 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.727 0.062 -3.713 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.614 -1.624 -4.270 1.00 8.12 H new ATOM 417 N LYS A 27 0.861 -1.025 -4.994 1.00 2.64 N ATOM 418 CA LYS A 27 2.285 -0.926 -4.916 1.00 4.14 C ATOM 419 C LYS A 27 2.838 -0.368 -6.183 1.00 5.58 C ATOM 420 O LYS A 27 3.854 0.323 -6.234 1.00 4.11 O ATOM 421 CB LYS A 27 2.840 -2.349 -4.738 1.00 3.97 C ATOM 422 CG LYS A 27 2.746 -2.793 -3.277 1.00 7.45 C ATOM 423 CD LYS A 27 3.523 -4.088 -3.034 1.00 9.02 C ATOM 424 CE LYS A 27 4.016 -4.317 -1.604 1.00 12.90 C ATOM 425 NZ LYS A 27 4.675 -5.637 -1.496 1.00 15.47 N ATOM 0 H LYS A 27 0.521 -1.986 -4.975 1.00 2.64 H new ATOM 0 HA LYS A 27 2.563 -0.274 -4.088 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.284 -3.042 -5.369 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.879 -2.382 -5.066 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.136 -2.007 -2.631 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.700 -2.939 -3.006 1.00 7.45 H new ATOM 0 HD2 LYS A 27 2.888 -4.928 -3.317 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.385 -4.101 -3.701 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.715 -3.529 -1.322 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.178 -4.263 -0.910 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.838 -5.863 -0.494 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.065 -6.365 -1.920 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.585 -5.613 -1.998 1.00 15.47 H new ATOM 439 N ALA A 28 2.116 -0.594 -7.295 1.00 6.61 N ATOM 440 CA ALA A 28 2.394 -0.140 -8.622 1.00 7.74 C ATOM 441 C ALA A 28 2.246 1.341 -8.696 1.00 9.17 C ATOM 442 O ALA A 28 2.923 1.913 -9.549 1.00 11.45 O ATOM 443 CB ALA A 28 1.402 -0.794 -9.599 1.00 7.68 C ATOM 0 H ALA A 28 1.259 -1.146 -7.259 1.00 6.61 H new ATOM 0 HA ALA A 28 3.415 -0.413 -8.887 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.610 -0.451 -10.613 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.508 -1.878 -9.554 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.384 -0.517 -9.324 1.00 7.68 H new ATOM 449 N LYS A 29 1.407 2.009 -7.885 1.00 8.96 N ATOM 450 CA LYS A 29 1.176 3.420 -7.910 1.00 7.90 C ATOM 451 C LYS A 29 2.100 4.062 -6.932 1.00 6.92 C ATOM 452 O LYS A 29 2.631 5.154 -7.128 1.00 6.87 O ATOM 453 CB LYS A 29 -0.275 3.694 -7.479 1.00 10.28 C ATOM 454 CG LYS A 29 -0.667 5.169 -7.588 1.00 14.94 C ATOM 455 CD LYS A 29 -1.121 5.531 -9.003 1.00 19.69 C ATOM 456 CE LYS A 29 -1.396 7.022 -9.215 1.00 22.63 C ATOM 457 NZ LYS A 29 -1.963 7.279 -10.558 1.00 24.98 N ATOM 0 H LYS A 29 0.857 1.535 -7.169 1.00 8.96 H new ATOM 0 HA LYS A 29 1.346 3.817 -8.911 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.949 3.099 -8.095 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.410 3.364 -6.449 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.469 5.385 -6.882 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.182 5.793 -7.307 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -0.356 5.211 -9.710 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.026 4.970 -9.236 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -2.088 7.378 -8.452 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -0.471 7.585 -9.095 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -2.138 8.298 -10.672 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -1.291 6.960 -11.285 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -2.858 6.760 -10.662 1.00 24.98 H new ATOM 471 N ILE A 30 2.482 3.341 -5.863 1.00 4.57 N ATOM 472 CA ILE A 30 3.598 3.763 -5.076 1.00 5.58 C ATOM 473 C ILE A 30 4.865 3.710 -5.858 1.00 7.26 C ATOM 474 O ILE A 30 5.661 4.648 -5.842 1.00 9.46 O ATOM 475 CB ILE A 30 3.759 2.946 -3.828 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.408 2.859 -3.098 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.943 3.534 -3.042 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.313 2.279 -1.687 1.00 2.00 C ATOM 0 H ILE A 30 2.029 2.483 -5.548 1.00 4.57 H new ATOM 0 HA ILE A 30 3.390 4.794 -4.789 1.00 5.58 H new ATOM 0 HB ILE A 30 4.018 1.903 -4.012 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.002 3.870 -3.056 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.740 2.273 -3.730 1.00 2.94 H new ATOM 0 HG21 ILE A 30 5.090 2.963 -2.125 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.846 3.482 -3.651 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.733 4.574 -2.792 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.276 2.307 -1.351 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.665 1.247 -1.693 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.930 2.869 -1.009 1.00 2.00 H new ATOM 490 N GLN A 31 5.148 2.680 -6.675 1.00 7.06 N ATOM 491 CA GLN A 31 6.216 2.686 -7.626 1.00 8.67 C ATOM 492 C GLN A 31 6.200 3.740 -8.678 1.00 10.90 C ATOM 493 O GLN A 31 7.264 4.315 -8.903 1.00 9.63 O ATOM 494 CB GLN A 31 6.268 1.258 -8.195 1.00 9.12 C ATOM 495 CG GLN A 31 7.326 0.975 -9.263 1.00 10.76 C ATOM 496 CD GLN A 31 7.208 -0.461 -9.756 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.372 -1.122 -9.144 1.00 14.48 O ATOM 498 NE2 GLN A 31 8.120 -0.867 -10.680 1.00 14.76 N ATOM 0 H GLN A 31 4.614 1.811 -6.673 1.00 7.06 H new ATOM 0 HA GLN A 31 7.131 2.970 -7.106 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.430 0.569 -7.366 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.290 1.025 -8.617 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.203 1.665 -10.098 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.321 1.145 -8.853 1.00 10.76 H new ATOM 0 HE21 GLN A 31 8.753 -0.189 -11.103 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.170 -1.849 -10.949 1.00 14.76 H new ATOM 507 N ASP A 32 5.123 3.966 -9.452 1.00 10.93 N ATOM 508 CA ASP A 32 4.984 5.026 -10.401 1.00 14.01 C ATOM 509 C ASP A 32 5.400 6.370 -9.910 1.00 14.04 C ATOM 510 O ASP A 32 6.236 7.051 -10.501 1.00 13.39 O ATOM 511 CB ASP A 32 3.522 4.978 -10.877 1.00 18.01 C ATOM 512 CG ASP A 32 3.421 5.574 -12.274 1.00 24.33 C ATOM 513 OD1 ASP A 32 4.282 5.185 -13.107 1.00 26.29 O ATOM 514 OD2 ASP A 32 2.484 6.341 -12.621 1.00 25.17 O ATOM 0 H ASP A 32 4.297 3.369 -9.411 1.00 10.93 H new ATOM 0 HA ASP A 32 5.677 4.870 -11.227 1.00 14.01 H new ATOM 0 HB2 ASP A 32 3.164 3.948 -10.883 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.886 5.532 -10.187 1.00 18.01 H new ATOM 519 N LYS A 33 4.895 6.765 -8.728 1.00 14.22 N ATOM 520 CA LYS A 33 5.208 7.939 -7.974 1.00 14.00 C ATOM 521 C LYS A 33 6.567 8.014 -7.367 1.00 12.37 C ATOM 522 O LYS A 33 7.346 8.869 -7.783 1.00 12.17 O ATOM 523 CB LYS A 33 4.160 8.127 -6.864 1.00 18.62 C ATOM 524 CG LYS A 33 4.234 9.517 -6.228 1.00 24.00 C ATOM 525 CD LYS A 33 3.098 9.818 -5.249 1.00 27.61 C ATOM 526 CE LYS A 33 3.103 11.294 -4.845 1.00 27.64 C ATOM 527 NZ LYS A 33 3.032 12.203 -6.010 1.00 30.06 N ATOM 0 H LYS A 33 4.192 6.199 -8.252 1.00 14.22 H new ATOM 0 HA LYS A 33 5.194 8.738 -8.715 1.00 14.00 H new ATOM 0 HB2 LYS A 33 3.164 7.971 -7.277 1.00 18.62 H new ATOM 0 HB3 LYS A 33 4.308 7.369 -6.095 1.00 18.62 H new ATOM 0 HG2 LYS A 33 5.185 9.615 -5.705 1.00 24.00 H new ATOM 0 HG3 LYS A 33 4.226 10.267 -7.019 1.00 24.00 H new ATOM 0 HD2 LYS A 33 2.142 9.565 -5.707 1.00 27.61 H new ATOM 0 HD3 LYS A 33 3.202 9.193 -4.362 1.00 27.61 H new ATOM 0 HE2 LYS A 33 2.258 11.489 -4.185 1.00 27.64 H new ATOM 0 HE3 LYS A 33 4.008 11.508 -4.276 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 2.670 13.129 -5.706 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 3.982 12.319 -6.418 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 2.394 11.800 -6.726 1.00 30.06 H new ATOM 541 N GLU A 34 6.882 7.102 -6.429 1.00 10.11 N ATOM 542 CA GLU A 34 8.116 7.184 -5.712 1.00 10.07 C ATOM 543 C GLU A 34 9.292 6.505 -6.326 1.00 9.32 C ATOM 544 O GLU A 34 10.447 6.881 -6.128 1.00 11.61 O ATOM 545 CB GLU A 34 7.889 6.455 -4.376 1.00 14.77 C ATOM 546 CG GLU A 34 6.826 6.935 -3.386 1.00 18.75 C ATOM 547 CD GLU A 34 7.133 8.337 -2.878 1.00 22.28 C ATOM 548 OE1 GLU A 34 8.228 8.601 -2.313 1.00 25.19 O ATOM 549 OE2 GLU A 34 6.346 9.299 -3.087 1.00 21.95 O ATOM 0 H GLU A 34 6.288 6.315 -6.169 1.00 10.11 H new ATOM 0 HA GLU A 34 8.355 8.246 -5.663 1.00 10.07 H new ATOM 0 HB2 GLU A 34 7.657 5.417 -4.614 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.842 6.456 -3.846 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.848 6.927 -3.867 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.773 6.245 -2.544 1.00 18.75 H new ATOM 556 N GLY A 35 9.031 5.423 -7.081 1.00 7.22 N ATOM 557 CA GLY A 35 10.129 4.717 -7.664 1.00 6.29 C ATOM 558 C GLY A 35 10.773 3.616 -6.893 1.00 6.93 C ATOM 559 O GLY A 35 11.901 3.262 -7.231 1.00 7.41 O ATOM 0 H GLY A 35 8.103 5.049 -7.282 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.786 4.299 -8.610 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.902 5.448 -7.901 1.00 6.29 H new ATOM 563 N ILE A 36 10.168 3.087 -5.815 1.00 5.86 N ATOM 564 CA ILE A 36 10.672 2.058 -4.960 1.00 6.07 C ATOM 565 C ILE A 36 9.955 0.807 -5.334 1.00 6.36 C ATOM 566 O ILE A 36 8.738 0.837 -5.163 1.00 6.18 O ATOM 567 CB ILE A 36 10.515 2.328 -3.492 1.00 7.47 C ATOM 568 CG1 ILE A 36 10.969 1.174 -2.582 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.141 2.959 -3.208 1.00 7.36 C ATOM 570 CD1 ILE A 36 11.247 1.599 -1.141 1.00 9.49 C ATOM 0 H ILE A 36 9.247 3.408 -5.518 1.00 5.86 H new ATOM 0 HA ILE A 36 11.750 1.989 -5.108 1.00 6.07 H new ATOM 0 HB ILE A 36 11.237 3.089 -3.196 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.201 0.400 -2.581 1.00 8.52 H new ATOM 0 HG13 ILE A 36 11.871 0.727 -3.000 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.042 3.149 -2.139 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.052 3.899 -3.753 1.00 7.36 H new ATOM 0 HG23 ILE A 36 8.354 2.277 -3.530 1.00 7.36 H new ATOM 0 HD11 ILE A 36 11.562 0.732 -0.560 1.00 9.49 H new ATOM 0 HD12 ILE A 36 12.037 2.350 -1.129 1.00 9.49 H new ATOM 0 HD13 ILE A 36 10.341 2.018 -0.704 1.00 9.49 H new ATOM 582 N PRO A 37 10.437 -0.285 -5.850 1.00 8.65 N ATOM 583 CA PRO A 37 9.782 -1.428 -6.417 1.00 9.18 C ATOM 584 C PRO A 37 8.867 -2.180 -5.512 1.00 9.85 C ATOM 585 O PRO A 37 8.987 -1.832 -4.338 1.00 8.51 O ATOM 586 CB PRO A 37 10.893 -2.283 -7.021 1.00 11.42 C ATOM 587 CG PRO A 37 12.014 -1.279 -7.332 1.00 9.27 C ATOM 588 CD PRO A 37 11.862 -0.317 -6.143 1.00 8.33 C ATOM 0 HA PRO A 37 9.071 -1.095 -7.173 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.228 -3.051 -6.324 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.556 -2.796 -7.922 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.997 -1.750 -7.362 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.870 -0.780 -8.290 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.432 -0.664 -5.281 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.234 0.677 -6.392 1.00 8.33 H new ATOM 596 N PRO A 38 8.050 -3.121 -5.881 1.00 8.71 N ATOM 597 CA PRO A 38 6.989 -3.545 -5.015 1.00 9.08 C ATOM 598 C PRO A 38 7.558 -4.490 -4.013 1.00 9.28 C ATOM 599 O PRO A 38 6.920 -4.887 -3.039 1.00 6.50 O ATOM 600 CB PRO A 38 5.960 -4.166 -5.957 1.00 10.31 C ATOM 601 CG PRO A 38 6.843 -4.722 -7.086 1.00 10.81 C ATOM 602 CD PRO A 38 7.964 -3.680 -7.222 1.00 12.00 C ATOM 0 HA PRO A 38 6.514 -2.755 -4.433 1.00 9.08 H new ATOM 0 HB2 PRO A 38 5.383 -4.951 -5.468 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.247 -3.428 -6.324 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.240 -5.706 -6.836 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.283 -4.831 -8.015 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.905 -4.136 -7.531 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.720 -2.918 -7.963 1.00 12.00 H new ATOM 610 N ASP A 39 8.717 -5.102 -4.312 1.00 11.20 N ATOM 611 CA ASP A 39 9.397 -5.962 -3.393 1.00 14.96 C ATOM 612 C ASP A 39 10.098 -5.218 -2.309 1.00 13.99 C ATOM 613 O ASP A 39 10.104 -5.666 -1.163 1.00 13.75 O ATOM 614 CB ASP A 39 10.372 -6.821 -4.215 1.00 24.16 C ATOM 615 CG ASP A 39 11.204 -5.936 -5.133 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.769 -5.618 -6.272 1.00 34.22 O ATOM 617 OD2 ASP A 39 12.301 -5.541 -4.656 1.00 35.55 O ATOM 0 H ASP A 39 9.192 -4.998 -5.209 1.00 11.20 H new ATOM 0 HA ASP A 39 8.671 -6.587 -2.874 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.026 -7.382 -3.547 1.00 24.16 H new ATOM 0 HB3 ASP A 39 9.817 -7.550 -4.805 1.00 24.16 H new ATOM 622 N GLN A 40 10.661 -4.013 -2.508 1.00 11.60 N ATOM 623 CA GLN A 40 11.252 -3.306 -1.415 1.00 10.76 C ATOM 624 C GLN A 40 10.262 -2.719 -0.469 1.00 8.01 C ATOM 625 O GLN A 40 10.389 -2.646 0.752 1.00 8.96 O ATOM 626 CB GLN A 40 12.166 -2.172 -1.908 1.00 11.14 C ATOM 627 CG GLN A 40 13.235 -1.858 -0.859 1.00 14.85 C ATOM 628 CD GLN A 40 14.123 -0.669 -1.197 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.124 -0.134 -2.304 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.064 -0.339 -0.272 1.00 18.16 N ATOM 0 H GLN A 40 10.707 -3.535 -3.408 1.00 11.60 H new ATOM 0 HA GLN A 40 11.826 -4.063 -0.880 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.641 -2.460 -2.846 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.573 -1.280 -2.111 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.744 -1.669 0.096 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.864 -2.738 -0.725 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.057 -0.787 0.644 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.776 0.356 -0.495 1.00 18.16 H new ATOM 639 N GLN A 41 9.150 -2.222 -1.039 1.00 6.52 N ATOM 640 CA GLN A 41 8.012 -1.723 -0.330 1.00 3.87 C ATOM 641 C GLN A 41 7.429 -2.685 0.647 1.00 4.79 C ATOM 642 O GLN A 41 7.106 -3.805 0.254 1.00 6.34 O ATOM 643 CB GLN A 41 6.911 -1.357 -1.340 1.00 4.20 C ATOM 644 CG GLN A 41 7.106 -0.100 -2.190 1.00 3.20 C ATOM 645 CD GLN A 41 5.982 -0.063 -3.216 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.832 0.001 -2.785 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.183 0.003 -4.559 1.00 7.13 N ATOM 0 H GLN A 41 9.039 -2.165 -2.051 1.00 6.52 H new ATOM 0 HA GLN A 41 8.367 -0.861 0.235 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.785 -2.202 -2.017 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.976 -1.247 -0.790 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.084 0.793 -1.565 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.077 -0.119 -2.685 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.129 -0.048 -4.936 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.387 0.104 -5.189 1.00 7.13 H new ATOM 656 N ARG A 42 7.280 -2.337 1.938 1.00 5.73 N ATOM 657 CA ARG A 42 6.767 -3.207 2.950 1.00 6.97 C ATOM 658 C ARG A 42 5.603 -2.540 3.599 1.00 7.15 C ATOM 659 O ARG A 42 5.802 -1.662 4.437 1.00 7.33 O ATOM 660 CB ARG A 42 7.774 -3.673 4.014 1.00 13.23 C ATOM 661 CG ARG A 42 7.160 -4.399 5.213 1.00 21.27 C ATOM 662 CD ARG A 42 8.209 -4.764 6.264 1.00 26.14 C ATOM 663 NE ARG A 42 7.757 -6.071 6.818 1.00 32.26 N ATOM 664 CZ ARG A 42 8.490 -6.672 7.801 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.477 -6.059 8.519 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.192 -7.976 8.071 1.00 36.39 N ATOM 0 H ARG A 42 7.527 -1.412 2.290 1.00 5.73 H new ATOM 0 HA ARG A 42 6.483 -4.126 2.438 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.499 -4.335 3.541 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.324 -2.805 4.377 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.397 -3.767 5.667 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.660 -5.305 4.870 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.201 -4.845 5.820 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.269 -4.004 7.043 1.00 26.14 H new ATOM 0 HE ARG A 42 6.908 -6.513 6.466 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.710 -5.083 8.335 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.981 -6.577 9.239 1.00 35.30 H new ATOM 0 HH21 ARG A 42 7.455 -8.449 7.549 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.706 -8.477 8.795 1.00 36.39 H new ATOM 680 N LEU A 43 4.398 -2.944 3.160 1.00 4.65 N ATOM 681 CA LEU A 43 3.134 -2.376 3.510 1.00 3.51 C ATOM 682 C LEU A 43 2.494 -3.152 4.609 1.00 5.56 C ATOM 683 O LEU A 43 2.010 -4.255 4.356 1.00 4.19 O ATOM 684 CB LEU A 43 2.218 -2.299 2.277 1.00 3.74 C ATOM 685 CG LEU A 43 2.662 -1.434 1.086 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.691 -1.502 -0.105 1.00 6.41 C ATOM 687 CD2 LEU A 43 3.043 0.022 1.405 1.00 9.55 C ATOM 0 H LEU A 43 4.302 -3.726 2.512 1.00 4.65 H new ATOM 0 HA LEU A 43 3.299 -1.361 3.871 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.068 -3.315 1.911 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.246 -1.933 2.608 1.00 3.74 H new ATOM 0 HG LEU A 43 3.600 -1.908 0.796 1.00 6.32 H new ATOM 0 HD11 LEU A 43 2.061 -0.870 -0.912 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.616 -2.532 -0.455 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.707 -1.153 0.207 1.00 6.41 H new ATOM 0 HD21 LEU A 43 3.338 0.530 0.487 1.00 9.55 H new ATOM 0 HD22 LEU A 43 2.187 0.534 1.844 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.874 0.034 2.110 1.00 9.55 H new ATOM 699 N ILE A 44 2.497 -2.528 5.801 1.00 4.58 N ATOM 700 CA ILE A 44 2.051 -3.024 7.066 1.00 5.55 C ATOM 701 C ILE A 44 0.818 -2.252 7.389 1.00 5.46 C ATOM 702 O ILE A 44 0.841 -1.034 7.555 1.00 6.04 O ATOM 703 CB ILE A 44 3.073 -2.765 8.132 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.361 -3.558 7.851 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.529 -3.123 9.525 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.327 -5.062 8.119 1.00 13.90 C ATOM 0 H ILE A 44 2.850 -1.575 5.884 1.00 4.58 H new ATOM 0 HA ILE A 44 1.879 -4.099 7.021 1.00 5.55 H new ATOM 0 HB ILE A 44 3.302 -1.699 8.118 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.629 -3.407 6.805 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.162 -3.126 8.451 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.293 -2.924 10.276 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.646 -2.520 9.737 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.261 -4.179 9.551 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.298 -5.496 7.879 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.100 -5.239 9.170 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.559 -5.525 7.499 1.00 13.90 H new ATOM 718 N PHE A 45 -0.262 -3.038 7.542 1.00 6.75 N ATOM 719 CA PHE A 45 -1.506 -2.571 8.071 1.00 4.70 C ATOM 720 C PHE A 45 -1.668 -3.140 9.439 1.00 6.34 C ATOM 721 O PHE A 45 -1.801 -4.340 9.675 1.00 5.45 O ATOM 722 CB PHE A 45 -2.718 -3.034 7.246 1.00 5.51 C ATOM 723 CG PHE A 45 -3.989 -2.380 7.668 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.032 -1.019 7.856 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.168 -3.065 7.849 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.143 -0.369 8.339 1.00 6.68 C ATOM 727 CE2 PHE A 45 -6.333 -2.476 8.278 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.289 -1.115 8.474 1.00 6.84 C ATOM 0 H PHE A 45 -0.271 -4.027 7.291 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.477 -1.481 8.059 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.537 -2.820 6.193 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.823 -4.115 7.339 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.156 -0.436 7.614 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.179 -4.125 7.642 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.116 0.679 8.600 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.232 -3.049 8.451 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.202 -0.607 8.748 1.00 6.84 H new ATOM 738 N ALA A 46 -1.683 -2.189 10.389 1.00 6.53 N ATOM 739 CA ALA A 46 -1.501 -2.432 11.787 1.00 7.15 C ATOM 740 C ALA A 46 -0.127 -2.894 12.131 1.00 9.00 C ATOM 741 O ALA A 46 0.787 -2.080 12.255 1.00 11.15 O ATOM 742 CB ALA A 46 -2.591 -3.346 12.370 1.00 8.99 C ATOM 0 H ALA A 46 -1.829 -1.203 10.172 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.615 -1.462 12.272 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.407 -3.499 13.433 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.567 -2.881 12.234 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.573 -4.307 11.857 1.00 8.99 H new ATOM 748 N GLY A 47 0.047 -4.226 12.195 1.00 9.35 N ATOM 749 CA GLY A 47 1.258 -4.978 12.306 1.00 11.68 C ATOM 750 C GLY A 47 1.311 -6.143 11.379 1.00 11.14 C ATOM 751 O GLY A 47 2.167 -6.994 11.616 1.00 13.93 O ATOM 0 H GLY A 47 -0.762 -4.847 12.165 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.105 -4.322 12.104 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.366 -5.332 13.331 1.00 11.68 H new ATOM 755 N LYS A 48 0.419 -6.268 10.379 1.00 10.47 N ATOM 756 CA LYS A 48 0.452 -7.381 9.482 1.00 8.82 C ATOM 757 C LYS A 48 0.701 -6.879 8.101 1.00 7.68 C ATOM 758 O LYS A 48 0.392 -5.733 7.777 1.00 6.47 O ATOM 759 CB LYS A 48 -0.862 -8.179 9.475 1.00 9.74 C ATOM 760 CG LYS A 48 -0.990 -9.049 10.727 1.00 14.14 C ATOM 761 CD LYS A 48 -2.104 -10.076 10.940 1.00 16.32 C ATOM 762 CE LYS A 48 -3.460 -9.371 10.867 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.530 -10.369 10.644 1.00 23.92 N ATOM 0 H LYS A 48 -0.326 -5.597 10.192 1.00 10.47 H new ATOM 0 HA LYS A 48 1.246 -8.047 9.821 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.707 -7.492 9.419 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.903 -8.809 8.586 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.051 -9.594 10.817 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.042 -8.362 11.572 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.045 -10.856 10.181 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -1.986 -10.563 11.908 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.647 -8.824 11.791 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.457 -8.640 10.059 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.450 -9.887 10.595 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.355 -10.872 9.751 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -4.538 -11.051 11.429 1.00 23.92 H new ATOM 777 N GLN A 49 1.383 -7.705 7.288 1.00 8.89 N ATOM 778 CA GLN A 49 1.892 -7.275 6.022 1.00 7.18 C ATOM 779 C GLN A 49 1.114 -7.958 4.951 1.00 8.23 C ATOM 780 O GLN A 49 1.146 -9.186 4.891 1.00 9.70 O ATOM 781 CB GLN A 49 3.354 -7.741 5.919 1.00 11.67 C ATOM 782 CG GLN A 49 4.036 -7.231 4.648 1.00 15.82 C ATOM 783 CD GLN A 49 5.474 -7.727 4.584 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.182 -7.859 5.581 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.784 -8.183 3.341 1.00 20.67 N ATOM 0 H GLN A 49 1.584 -8.680 7.510 1.00 8.89 H new ATOM 0 HA GLN A 49 1.818 -6.192 5.921 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.907 -7.392 6.791 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.388 -8.830 5.935 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.487 -7.573 3.771 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.019 -6.141 4.630 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.138 -8.031 2.566 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.662 -8.677 3.183 1.00 20.67 H new ATOM 794 N LEU A 50 0.322 -7.285 4.097 1.00 6.51 N ATOM 795 CA LEU A 50 -0.577 -7.874 3.153 1.00 7.41 C ATOM 796 C LEU A 50 0.075 -8.600 2.027 1.00 8.27 C ATOM 797 O LEU A 50 1.235 -8.348 1.705 1.00 8.34 O ATOM 798 CB LEU A 50 -1.573 -6.853 2.581 1.00 7.13 C ATOM 799 CG LEU A 50 -2.226 -5.890 3.587 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.724 -6.547 4.886 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.302 -4.722 3.971 1.00 8.14 C ATOM 0 H LEU A 50 0.309 -6.266 4.064 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.106 -8.620 3.746 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -1.057 -6.259 1.827 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -2.365 -7.400 2.069 1.00 7.13 H new ATOM 0 HG LEU A 50 -3.096 -5.526 3.041 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -3.168 -5.788 5.530 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -3.472 -7.303 4.648 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.886 -7.015 5.401 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.812 -4.073 4.683 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -0.391 -5.113 4.424 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.047 -4.151 3.078 1.00 8.14 H new ATOM 813 N GLU A 51 -0.661 -9.532 1.396 1.00 9.43 N ATOM 814 CA GLU A 51 -0.107 -10.243 0.285 1.00 11.90 C ATOM 815 C GLU A 51 -0.636 -9.622 -0.962 1.00 11.49 C ATOM 816 O GLU A 51 -1.675 -8.964 -0.966 1.00 9.88 O ATOM 817 CB GLU A 51 -0.344 -11.755 0.434 1.00 16.56 C ATOM 818 CG GLU A 51 0.888 -12.367 1.104 1.00 26.06 C ATOM 819 CD GLU A 51 0.825 -13.885 1.203 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.182 -14.475 2.112 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.344 -14.541 0.262 1.00 33.44 O ATOM 0 H GLU A 51 -1.616 -9.789 1.646 1.00 9.43 H new ATOM 0 HA GLU A 51 0.979 -10.159 0.241 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -1.235 -11.943 1.033 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.513 -12.211 -0.541 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.778 -12.083 0.542 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.995 -11.948 2.105 1.00 26.06 H new ATOM 828 N ASP A 52 0.115 -9.766 -2.069 1.00 12.71 N ATOM 829 CA ASP A 52 -0.060 -8.889 -3.185 1.00 16.56 C ATOM 830 C ASP A 52 -1.260 -9.132 -4.034 1.00 15.83 C ATOM 831 O ASP A 52 -1.986 -8.148 -4.168 1.00 17.21 O ATOM 832 CB ASP A 52 1.232 -8.984 -4.013 1.00 21.05 C ATOM 833 CG ASP A 52 2.446 -8.514 -3.223 1.00 25.12 C ATOM 834 OD1 ASP A 52 2.528 -7.314 -2.849 1.00 25.82 O ATOM 835 OD2 ASP A 52 3.361 -9.370 -3.096 1.00 28.37 O ATOM 0 H ASP A 52 0.834 -10.479 -2.191 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.248 -7.889 -2.794 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.384 -10.015 -4.333 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.130 -8.382 -4.916 1.00 21.05 H new ATOM 840 N GLY A 53 -1.584 -10.343 -4.522 1.00 15.00 N ATOM 841 CA GLY A 53 -2.762 -10.466 -5.322 1.00 11.77 C ATOM 842 C GLY A 53 -3.955 -10.817 -4.502 1.00 11.10 C ATOM 843 O GLY A 53 -4.645 -11.750 -4.909 1.00 11.25 O ATOM 0 H GLY A 53 -1.056 -11.203 -4.372 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.945 -9.528 -5.846 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.606 -11.231 -6.083 1.00 11.77 H new ATOM 847 N ARG A 54 -4.298 -10.091 -3.423 1.00 8.53 N ATOM 848 CA ARG A 54 -5.519 -10.253 -2.696 1.00 9.05 C ATOM 849 C ARG A 54 -6.163 -8.912 -2.776 1.00 8.96 C ATOM 850 O ARG A 54 -5.493 -7.903 -2.989 1.00 11.60 O ATOM 851 CB ARG A 54 -5.241 -10.441 -1.195 1.00 7.97 C ATOM 852 CG ARG A 54 -4.647 -11.821 -0.905 1.00 9.62 C ATOM 853 CD ARG A 54 -5.609 -12.722 -0.128 1.00 12.20 C ATOM 854 NE ARG A 54 -5.120 -14.129 -0.101 1.00 18.23 N ATOM 855 CZ ARG A 54 -5.945 -15.173 0.206 1.00 22.08 C ATOM 856 NH1 ARG A 54 -7.164 -15.084 0.814 1.00 23.38 N ATOM 857 NH2 ARG A 54 -5.523 -16.433 -0.109 1.00 25.50 N ATOM 0 H ARG A 54 -3.699 -9.360 -3.041 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.089 -11.096 -3.087 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.554 -9.668 -0.851 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.167 -10.317 -0.634 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -4.382 -12.304 -1.846 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.725 -11.704 -0.336 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.717 -12.351 0.891 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -6.597 -12.686 -0.586 1.00 12.20 H new ATOM 0 HE ARG A 54 -4.141 -14.318 -0.318 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -7.535 -14.172 1.083 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -7.704 -15.929 1.000 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -4.618 -16.570 -0.559 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -6.113 -17.237 0.106 1.00 25.50 H new ATOM 871 N THR A 55 -7.486 -8.823 -2.548 1.00 9.05 N ATOM 872 CA THR A 55 -8.238 -7.607 -2.505 1.00 9.03 C ATOM 873 C THR A 55 -8.223 -6.990 -1.149 1.00 8.15 C ATOM 874 O THR A 55 -8.150 -7.731 -0.170 1.00 5.91 O ATOM 875 CB THR A 55 -9.666 -7.538 -2.960 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.544 -8.345 -2.189 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.613 -8.045 -4.411 1.00 11.71 C ATOM 0 H THR A 55 -8.063 -9.648 -2.384 1.00 9.05 H new ATOM 0 HA THR A 55 -7.679 -7.083 -3.280 1.00 9.03 H new ATOM 0 HB THR A 55 -10.060 -6.527 -2.856 1.00 11.15 H new ATOM 0 HG1 THR A 55 -11.340 -7.826 -1.950 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.616 -8.033 -4.837 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.961 -7.399 -4.999 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.224 -9.063 -4.427 1.00 11.71 H new ATOM 885 N LEU A 56 -8.352 -5.657 -1.021 1.00 6.91 N ATOM 886 CA LEU A 56 -8.646 -4.982 0.205 1.00 8.29 C ATOM 887 C LEU A 56 -9.782 -5.621 0.927 1.00 8.05 C ATOM 888 O LEU A 56 -9.658 -5.895 2.120 1.00 10.17 O ATOM 889 CB LEU A 56 -8.728 -3.456 0.026 1.00 6.60 C ATOM 890 CG LEU A 56 -7.469 -2.871 -0.636 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.594 -1.409 -1.097 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.232 -3.172 0.228 1.00 9.85 C ATOM 0 H LEU A 56 -8.246 -5.020 -1.810 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.801 -5.108 0.882 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.600 -3.211 -0.580 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.874 -2.987 0.999 1.00 6.60 H new ATOM 0 HG LEU A 56 -7.337 -3.386 -1.588 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.656 -1.089 -1.550 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.397 -1.326 -1.829 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.817 -0.775 -0.239 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.345 -2.754 -0.248 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.359 -2.725 1.214 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.114 -4.251 0.331 1.00 9.85 H new ATOM 904 N SER A 57 -10.942 -5.879 0.297 1.00 8.92 N ATOM 905 CA SER A 57 -12.070 -6.543 0.872 1.00 9.00 C ATOM 906 C SER A 57 -11.811 -7.878 1.482 1.00 9.44 C ATOM 907 O SER A 57 -12.495 -8.244 2.437 1.00 10.91 O ATOM 908 CB SER A 57 -13.225 -6.606 -0.142 1.00 10.32 C ATOM 909 OG SER A 57 -12.849 -6.913 -1.476 1.00 13.59 O ATOM 0 H SER A 57 -11.101 -5.607 -0.673 1.00 8.92 H new ATOM 0 HA SER A 57 -12.347 -5.925 1.726 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.942 -7.354 0.196 1.00 10.32 H new ATOM 0 HB3 SER A 57 -13.741 -5.646 -0.140 1.00 10.32 H new ATOM 0 HG SER A 57 -13.647 -6.932 -2.045 1.00 13.59 H new ATOM 915 N ASP A 58 -10.802 -8.670 1.077 1.00 9.11 N ATOM 916 CA ASP A 58 -10.358 -9.904 1.647 1.00 7.91 C ATOM 917 C ASP A 58 -9.899 -9.696 3.049 1.00 9.12 C ATOM 918 O ASP A 58 -10.241 -10.533 3.884 1.00 8.61 O ATOM 919 CB ASP A 58 -9.301 -10.538 0.726 1.00 8.41 C ATOM 920 CG ASP A 58 -9.424 -12.053 0.812 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.521 -12.608 0.539 1.00 11.70 O ATOM 922 OD2 ASP A 58 -8.399 -12.664 1.217 1.00 10.05 O ATOM 0 H ASP A 58 -10.240 -8.416 0.264 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.182 -10.615 1.715 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -9.447 -10.205 -0.302 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.301 -10.223 1.025 1.00 8.41 H new ATOM 927 N TYR A 59 -9.137 -8.610 3.268 1.00 7.97 N ATOM 928 CA TYR A 59 -8.669 -8.216 4.560 1.00 8.45 C ATOM 929 C TYR A 59 -9.549 -7.275 5.307 1.00 10.98 C ATOM 930 O TYR A 59 -9.336 -7.042 6.496 1.00 12.95 O ATOM 931 CB TYR A 59 -7.307 -7.515 4.421 1.00 7.94 C ATOM 932 CG TYR A 59 -6.221 -8.433 3.977 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.615 -9.335 4.820 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.749 -8.500 2.688 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.523 -10.101 4.488 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.695 -9.286 2.284 1.00 5.39 C ATOM 937 CZ TYR A 59 -4.076 -10.118 3.187 1.00 6.76 C ATOM 938 OH TYR A 59 -3.046 -10.971 2.737 1.00 7.63 O ATOM 0 H TYR A 59 -8.836 -7.985 2.520 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.631 -9.147 5.125 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.397 -6.696 3.707 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -7.033 -7.074 5.379 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.026 -9.449 5.812 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -6.239 -7.894 1.941 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.019 -10.686 5.244 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -4.354 -9.250 1.260 1.00 5.39 H new ATOM 0 HH TYR A 59 -3.191 -11.190 1.793 1.00 7.63 H new ATOM 948 N ASN A 60 -10.491 -6.645 4.582 1.00 12.38 N ATOM 949 CA ASN A 60 -11.336 -5.592 5.051 1.00 13.94 C ATOM 950 C ASN A 60 -10.613 -4.308 5.273 1.00 14.16 C ATOM 951 O ASN A 60 -10.873 -3.568 6.220 1.00 14.26 O ATOM 952 CB ASN A 60 -12.107 -6.015 6.313 1.00 19.23 C ATOM 953 CG ASN A 60 -13.196 -6.977 5.861 1.00 22.65 C ATOM 954 OD1 ASN A 60 -14.132 -6.577 5.171 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.233 -8.187 6.480 1.00 24.09 N ATOM 0 H ASN A 60 -10.673 -6.887 3.608 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.053 -5.405 4.252 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.441 -6.494 7.030 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.540 -5.147 6.811 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -14.051 -8.787 6.378 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -12.443 -8.494 7.047 1.00 24.09 H new ATOM 962 N ILE A 61 -9.629 -3.971 4.420 1.00 11.08 N ATOM 963 CA ILE A 61 -9.023 -2.676 4.452 1.00 11.78 C ATOM 964 C ILE A 61 -9.884 -1.538 4.023 1.00 13.74 C ATOM 965 O ILE A 61 -10.191 -1.443 2.836 1.00 14.60 O ATOM 966 CB ILE A 61 -7.708 -2.768 3.736 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.782 -3.772 4.444 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.977 -1.416 3.746 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.452 -4.018 3.733 1.00 11.42 C ATOM 0 H ILE A 61 -9.253 -4.596 3.707 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.857 -2.407 5.495 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.925 -3.080 2.714 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.579 -3.411 5.452 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.307 -4.722 4.545 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.027 -1.512 3.220 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.592 -0.666 3.249 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.792 -1.110 4.776 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.863 -4.738 4.301 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.641 -4.411 2.734 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.902 -3.080 3.656 1.00 11.42 H new ATOM 981 N GLN A 62 -10.415 -0.786 5.003 1.00 13.97 N ATOM 982 CA GLN A 62 -11.333 0.301 4.856 1.00 15.52 C ATOM 983 C GLN A 62 -10.818 1.617 4.387 1.00 13.94 C ATOM 984 O GLN A 62 -9.623 1.901 4.467 1.00 12.15 O ATOM 985 CB GLN A 62 -12.143 0.533 6.142 1.00 19.53 C ATOM 986 CG GLN A 62 -12.908 -0.652 6.736 1.00 26.38 C ATOM 987 CD GLN A 62 -13.913 -1.209 5.738 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.588 -0.611 4.902 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.993 -2.566 5.690 1.00 32.71 N ATOM 0 H GLN A 62 -10.181 -0.954 5.981 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.943 -0.063 4.029 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.458 0.904 6.905 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -12.862 1.328 5.944 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.206 -1.434 7.025 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.426 -0.337 7.642 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -13.462 -3.132 6.352 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.584 -3.018 4.992 1.00 32.71 H new ATOM 998 N LYS A 63 -11.745 2.484 3.940 1.00 11.73 N ATOM 999 CA LYS A 63 -11.448 3.854 3.661 1.00 11.97 C ATOM 1000 C LYS A 63 -10.966 4.720 4.773 1.00 10.41 C ATOM 1001 O LYS A 63 -11.311 4.525 5.938 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.673 4.496 2.989 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.764 4.975 3.950 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.024 5.562 3.310 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.253 5.525 4.221 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.468 5.952 3.493 1.00 25.97 N ATOM 0 H LYS A 63 -12.718 2.228 3.770 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.573 3.802 3.013 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.338 5.344 2.392 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.110 3.774 2.299 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.059 4.134 4.578 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.332 5.729 4.609 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.827 6.595 3.023 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.245 5.013 2.395 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.393 4.516 4.608 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.092 6.176 5.080 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.287 5.918 4.134 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -17.341 6.924 3.145 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.632 5.315 2.687 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.104 5.710 4.478 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.542 6.634 5.413 1.00 10.94 C ATOM 1022 C GLU A 64 -8.585 5.990 6.356 1.00 9.74 C ATOM 1023 O GLU A 64 -8.162 6.524 7.380 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.537 7.606 6.068 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.294 8.496 5.079 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.888 9.713 5.775 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.096 10.482 6.382 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -13.099 9.982 5.555 1.00 32.61 O ATOM 0 H GLU A 64 -9.780 5.874 3.525 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.941 7.308 4.802 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.259 7.032 6.648 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.997 8.241 6.770 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.619 8.820 4.287 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.089 7.921 4.604 1.00 24.16 H new ATOM 1035 N SER A 65 -7.991 4.849 5.961 1.00 6.85 N ATOM 1036 CA SER A 65 -7.046 4.051 6.678 1.00 6.90 C ATOM 1037 C SER A 65 -5.690 4.623 6.443 1.00 4.72 C ATOM 1038 O SER A 65 -5.312 5.266 5.465 1.00 3.91 O ATOM 1039 CB SER A 65 -7.020 2.606 6.150 1.00 7.28 C ATOM 1040 OG SER A 65 -8.056 1.823 6.725 1.00 10.56 O ATOM 0 H SER A 65 -8.196 4.448 5.046 1.00 6.85 H new ATOM 0 HA SER A 65 -7.325 4.048 7.732 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.126 2.612 5.065 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.054 2.153 6.373 1.00 7.28 H new ATOM 0 HG SER A 65 -8.777 1.705 6.072 1.00 10.56 H new ATOM 1046 N THR A 66 -4.874 4.357 7.479 1.00 4.48 N ATOM 1047 CA THR A 66 -3.482 4.671 7.576 1.00 3.80 C ATOM 1048 C THR A 66 -2.719 3.392 7.517 1.00 4.60 C ATOM 1049 O THR A 66 -2.536 2.693 8.512 1.00 5.33 O ATOM 1050 CB THR A 66 -3.067 5.363 8.841 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.696 6.626 8.996 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.543 5.570 8.796 1.00 3.40 C ATOM 0 H THR A 66 -5.217 3.884 8.315 1.00 4.48 H new ATOM 0 HA THR A 66 -3.276 5.358 6.756 1.00 3.80 H new ATOM 0 HB THR A 66 -3.366 4.741 9.684 1.00 2.85 H new ATOM 0 HG1 THR A 66 -3.398 7.039 9.833 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.217 6.072 9.707 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.047 4.603 8.718 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.284 6.182 7.932 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.233 3.102 6.297 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.243 2.140 5.922 1.00 3.85 C ATOM 1062 C LEU A 67 0.141 2.641 6.151 1.00 3.80 C ATOM 1063 O LEU A 67 0.459 3.829 6.120 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.293 1.775 4.429 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.379 0.774 4.001 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.789 1.292 4.333 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.107 0.495 2.513 1.00 8.12 C ATOM 0 H LEU A 67 -2.578 3.604 5.479 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.472 1.275 6.544 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.432 2.693 3.858 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.323 1.367 4.145 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.340 -0.165 4.552 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.530 0.558 4.016 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.874 1.453 5.408 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.963 2.233 3.811 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.844 -0.213 2.135 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.176 1.426 1.950 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.108 0.075 2.398 1.00 8.12 H new ATOM 1079 N HIS A 68 1.101 1.731 6.396 1.00 2.94 N ATOM 1080 CA HIS A 68 2.446 2.133 6.665 1.00 4.17 C ATOM 1081 C HIS A 68 3.225 1.850 5.426 1.00 5.32 C ATOM 1082 O HIS A 68 3.114 0.780 4.831 1.00 7.70 O ATOM 1083 CB HIS A 68 3.095 1.374 7.835 1.00 5.57 C ATOM 1084 CG HIS A 68 2.306 1.659 9.077 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.053 2.933 9.544 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.612 0.809 9.881 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.154 2.780 10.553 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.851 1.517 10.789 1.00 16.30 N ATOM 0 H HIS A 68 0.947 0.723 6.408 1.00 2.94 H new ATOM 0 HA HIS A 68 2.442 3.186 6.947 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.109 0.303 7.632 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.131 1.688 7.963 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.651 -0.268 9.818 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.731 3.607 11.105 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.202 1.148 11.484 1.00 16.30 H new ATOM 1096 N LEU A 69 4.156 2.738 5.032 1.00 5.29 N ATOM 1097 CA LEU A 69 5.228 2.308 4.189 1.00 3.97 C ATOM 1098 C LEU A 69 6.476 2.144 4.986 1.00 5.07 C ATOM 1099 O LEU A 69 7.167 3.068 5.413 1.00 4.34 O ATOM 1100 CB LEU A 69 5.537 3.460 3.219 1.00 6.08 C ATOM 1101 CG LEU A 69 6.714 3.255 2.250 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.701 2.148 1.182 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.740 4.645 1.594 1.00 6.87 C ATOM 0 H LEU A 69 4.169 3.725 5.288 1.00 5.29 H new ATOM 0 HA LEU A 69 4.942 1.377 3.700 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.642 3.657 2.629 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.734 4.356 3.808 1.00 6.08 H new ATOM 0 HG LEU A 69 7.576 2.893 2.810 1.00 7.37 H new ATOM 0 HD11 LEU A 69 7.628 2.183 0.610 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.610 1.176 1.667 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.855 2.299 0.511 1.00 9.96 H new ATOM 0 HD21 LEU A 69 7.540 4.683 0.855 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.784 4.834 1.105 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.914 5.404 2.357 1.00 6.87 H new ATOM 1115 N VAL A 70 6.865 0.891 5.286 1.00 4.29 N ATOM 1116 CA VAL A 70 8.009 0.641 6.106 1.00 6.26 C ATOM 1117 C VAL A 70 9.195 0.502 5.214 1.00 9.22 C ATOM 1118 O VAL A 70 9.095 -0.031 4.110 1.00 9.36 O ATOM 1119 CB VAL A 70 7.815 -0.661 6.826 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.801 -0.744 8.003 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.406 -0.695 7.441 1.00 8.54 C ATOM 0 H VAL A 70 6.387 0.051 4.960 1.00 4.29 H new ATOM 0 HA VAL A 70 8.147 1.452 6.821 1.00 6.26 H new ATOM 0 HB VAL A 70 7.965 -1.477 6.119 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.662 -1.689 8.528 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.822 -0.684 7.627 1.00 9.76 H new ATOM 0 HG13 VAL A 70 8.618 0.083 8.690 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.261 -1.639 7.965 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.296 0.131 8.144 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.662 -0.600 6.650 1.00 8.54 H new ATOM 1131 N LEU A 71 10.366 1.069 5.556 1.00 12.71 N ATOM 1132 CA LEU A 71 11.555 0.822 4.801 1.00 16.06 C ATOM 1133 C LEU A 71 12.157 -0.410 5.385 1.00 18.09 C ATOM 1134 O LEU A 71 12.378 -0.479 6.593 1.00 19.26 O ATOM 1135 CB LEU A 71 12.433 2.077 4.941 1.00 17.10 C ATOM 1136 CG LEU A 71 13.805 2.004 4.249 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.695 1.616 2.765 1.00 19.57 C ATOM 1138 CD2 LEU A 71 14.356 3.404 4.568 1.00 17.51 C ATOM 0 H LEU A 71 10.489 1.696 6.351 1.00 12.71 H new ATOM 0 HA LEU A 71 11.404 0.651 3.735 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.886 2.929 4.537 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.590 2.273 6.002 1.00 17.10 H new ATOM 0 HG LEU A 71 14.479 1.219 4.592 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.691 1.579 2.324 1.00 19.57 H new ATOM 0 HD12 LEU A 71 13.223 0.637 2.679 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.093 2.357 2.239 1.00 19.57 H new ATOM 0 HD21 LEU A 71 15.350 3.511 4.134 1.00 17.51 H new ATOM 0 HD22 LEU A 71 13.693 4.160 4.148 1.00 17.51 H new ATOM 0 HD23 LEU A 71 14.416 3.534 5.649 1.00 17.51 H new ATOM 1150 N ARG A 72 12.401 -1.337 4.441 1.00 21.47 N ATOM 1151 CA ARG A 72 13.237 -2.487 4.593 1.00 25.83 C ATOM 1152 C ARG A 72 14.277 -2.599 3.532 1.00 27.74 C ATOM 1153 O ARG A 72 14.151 -2.121 2.405 1.00 30.65 O ATOM 1154 CB ARG A 72 12.311 -3.713 4.667 1.00 28.49 C ATOM 1155 CG ARG A 72 12.898 -5.126 4.655 1.00 31.79 C ATOM 1156 CD ARG A 72 12.000 -6.242 5.193 1.00 34.05 C ATOM 1157 NE ARG A 72 10.948 -6.449 4.158 1.00 35.08 N ATOM 1158 CZ ARG A 72 10.062 -7.484 4.241 1.00 34.67 C ATOM 1159 NH1 ARG A 72 10.092 -8.419 5.235 1.00 35.02 N ATOM 1160 NH2 ARG A 72 9.093 -7.601 3.287 1.00 34.97 N ATOM 0 H ARG A 72 11.986 -1.278 3.511 1.00 21.47 H new ATOM 0 HA ARG A 72 13.819 -2.406 5.511 1.00 25.83 H new ATOM 0 HB2 ARG A 72 11.720 -3.617 5.578 1.00 28.49 H new ATOM 0 HB3 ARG A 72 11.618 -3.645 3.829 1.00 28.49 H new ATOM 0 HG2 ARG A 72 13.172 -5.373 3.629 1.00 31.79 H new ATOM 0 HG3 ARG A 72 13.819 -5.118 5.238 1.00 31.79 H new ATOM 0 HD2 ARG A 72 12.570 -7.156 5.360 1.00 34.05 H new ATOM 0 HD3 ARG A 72 11.558 -5.962 6.149 1.00 34.05 H new ATOM 0 HE ARG A 72 10.889 -5.803 3.371 1.00 35.08 H new ATOM 0 HH11 ARG A 72 10.802 -8.365 5.965 1.00 35.02 H new ATOM 0 HH12 ARG A 72 9.404 -9.172 5.248 1.00 35.02 H new ATOM 0 HH21 ARG A 72 9.040 -6.921 2.528 1.00 34.97 H new ATOM 0 HH22 ARG A 72 8.422 -8.368 3.333 1.00 34.97 H new ATOM 1174 N LEU A 73 15.446 -3.175 3.864 1.00 28.93 N ATOM 1175 CA LEU A 73 16.567 -3.366 2.997 1.00 30.76 C ATOM 1176 C LEU A 73 16.318 -4.506 2.070 1.00 32.18 C ATOM 1177 O LEU A 73 15.661 -5.471 2.456 1.00 32.31 O ATOM 1178 CB LEU A 73 17.898 -3.613 3.726 1.00 30.53 C ATOM 1179 CG LEU A 73 18.383 -2.512 4.684 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.241 -3.059 5.838 1.00 29.11 C ATOM 1181 CD2 LEU A 73 18.776 -1.203 3.979 1.00 29.57 C ATOM 0 H LEU A 73 15.619 -3.532 4.804 1.00 28.93 H new ATOM 0 HA LEU A 73 16.668 -2.427 2.453 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.807 -4.540 4.293 1.00 30.53 H new ATOM 0 HB3 LEU A 73 18.671 -3.773 2.975 1.00 30.53 H new ATOM 0 HG LEU A 73 17.531 -2.135 5.251 1.00 30.16 H new ATOM 0 HD11 LEU A 73 19.554 -2.236 6.481 1.00 29.11 H new ATOM 0 HD12 LEU A 73 18.656 -3.772 6.420 1.00 29.11 H new ATOM 0 HD13 LEU A 73 20.121 -3.557 5.432 1.00 29.11 H new ATOM 0 HD21 LEU A 73 19.107 -0.476 4.720 1.00 29.57 H new ATOM 0 HD22 LEU A 73 19.585 -1.398 3.275 1.00 29.57 H new ATOM 0 HD23 LEU A 73 17.915 -0.807 3.441 1.00 29.57 H new ATOM 1193 N ARG A 74 16.739 -4.339 0.803 1.00 33.82 N ATOM 1194 CA ARG A 74 16.545 -5.246 -0.285 1.00 35.33 C ATOM 1195 C ARG A 74 17.551 -6.339 -0.167 1.00 36.22 C ATOM 1196 O ARG A 74 18.732 -6.125 0.102 1.00 36.70 O ATOM 1197 CB ARG A 74 16.873 -4.472 -1.573 1.00 36.91 C ATOM 1198 CG ARG A 74 16.761 -5.475 -2.724 1.00 38.62 C ATOM 1199 CD ARG A 74 16.894 -4.853 -4.115 1.00 39.75 C ATOM 1200 NE ARG A 74 18.309 -4.429 -4.306 1.00 41.13 N ATOM 1201 CZ ARG A 74 18.608 -3.581 -5.333 1.00 41.91 C ATOM 1202 NH1 ARG A 74 17.746 -2.639 -5.816 1.00 42.75 N ATOM 1203 NH2 ARG A 74 19.830 -3.795 -5.903 1.00 41.93 N ATOM 0 H ARG A 74 17.254 -3.506 0.520 1.00 33.82 H new ATOM 0 HA ARG A 74 15.531 -5.646 -0.288 1.00 35.33 H new ATOM 0 HB2 ARG A 74 16.181 -3.642 -1.713 1.00 36.91 H new ATOM 0 HB3 ARG A 74 17.875 -4.047 -1.525 1.00 36.91 H new ATOM 0 HG2 ARG A 74 17.532 -6.236 -2.604 1.00 38.62 H new ATOM 0 HG3 ARG A 74 15.799 -5.983 -2.656 1.00 38.62 H new ATOM 0 HD2 ARG A 74 16.607 -5.573 -4.882 1.00 39.75 H new ATOM 0 HD3 ARG A 74 16.225 -3.998 -4.214 1.00 39.75 H new ATOM 0 HE ARG A 74 19.041 -4.766 -3.681 1.00 41.13 H new ATOM 0 HH11 ARG A 74 16.817 -2.539 -5.406 1.00 42.75 H new ATOM 0 HH12 ARG A 74 18.031 -2.035 -6.587 1.00 42.75 H new ATOM 0 HH21 ARG A 74 20.432 -4.540 -5.553 1.00 41.93 H new ATOM 0 HH22 ARG A 74 20.141 -3.210 -6.678 1.00 41.93 H new ATOM 1217 N GLY A 75 17.063 -7.592 -0.205 1.00 36.31 N ATOM 1218 CA GLY A 75 17.796 -8.731 0.253 1.00 36.07 C ATOM 1219 C GLY A 75 17.082 -10.020 0.029 1.00 36.16 C ATOM 1220 O GLY A 75 17.618 -10.905 -0.637 1.00 36.26 O ATOM 0 H GLY A 75 16.135 -7.819 -0.563 1.00 36.31 H new ATOM 0 HA2 GLY A 75 18.759 -8.764 -0.257 1.00 36.07 H new ATOM 0 HA3 GLY A 75 18.002 -8.618 1.317 1.00 36.07 H new ATOM 1224 N GLY A 76 15.870 -10.156 0.596 1.00 36.05 N ATOM 1225 CA GLY A 76 15.015 -11.249 0.251 1.00 36.19 C ATOM 1226 C GLY A 76 13.575 -10.908 0.607 1.00 36.20 C ATOM 1227 O GLY A 76 13.179 -11.215 1.763 1.00 36.13 O ATOM 1228 OXT GLY A 76 12.929 -10.228 -0.234 1.00 36.27 O ATOM 0 H GLY A 76 15.484 -9.514 1.288 1.00 36.05 H new ATOM 0 HA2 GLY A 76 15.095 -11.463 -0.815 1.00 36.19 H new ATOM 0 HA3 GLY A 76 15.327 -12.149 0.781 1.00 36.19 H new TER 1232 GLY A 76