USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 -52:sc= 0.541 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 160:sc= 0.689 (180deg=-0.221) USER MOD Set 3.2: A 12 THR OG1 : rot 122:sc= 0.636 USER MOD Single : A 1 MET CE :methyl -173:sc= 0 (180deg=-0.0745) USER MOD Single : A 1 MET N :NH3+ 175:sc= 2.47 (180deg=2.34) USER MOD Single : A 2 GLN : amide:sc= -0.0546 X(o=-0.055,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -139:sc= 1.23 (180deg=0.409) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0656 USER MOD Single : A 25 ASN : amide:sc= -0.027 K(o=-0.027,f=-0.73) USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 1.23 (180deg=1.16) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= 0.733 (180deg=0.727) USER MOD Single : A 31 GLN : amide:sc= -0.0568 K(o=-0.057,f=-0.85) USER MOD Single : A 33 LYS NZ :NH3+ -106:sc= 0.329 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 41 GLN : amide:sc= 0.775 K(o=0.78,f=-1.9) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.124 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 62 GLN : amide:sc=-0.00748 X(o=-0.0075,f=-0.009) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.346 -7.488 -5.076 1.00 9.67 N ATOM 2 CA MET A 1 11.324 -7.882 -3.596 1.00 10.38 C ATOM 3 C MET A 1 9.912 -7.997 -3.099 1.00 9.62 C ATOM 4 O MET A 1 8.972 -7.485 -3.686 1.00 9.62 O ATOM 5 CB MET A 1 12.120 -6.820 -2.760 1.00 13.77 C ATOM 6 CG MET A 1 11.497 -5.408 -2.610 1.00 16.29 C ATOM 7 SD MET A 1 12.606 -4.216 -1.862 1.00 17.17 S ATOM 8 CE MET A 1 11.283 -3.080 -1.634 1.00 16.11 C ATOM 0 H1 MET A 1 12.328 -7.331 -5.379 1.00 9.67 H new ATOM 0 H2 MET A 1 10.926 -8.251 -5.645 1.00 9.67 H new ATOM 0 H3 MET A 1 10.798 -6.614 -5.211 1.00 9.67 H new ATOM 0 HA MET A 1 11.799 -8.856 -3.480 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.274 -7.227 -1.761 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.105 -6.706 -3.213 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.196 -5.046 -3.593 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.593 -5.480 -2.006 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.678 -2.129 -1.276 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.768 -2.926 -2.582 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.582 -3.480 -0.902 1.00 16.11 H new ATOM 20 N GLN A 2 9.775 -8.796 -2.022 1.00 9.27 N ATOM 21 CA GLN A 2 8.556 -9.191 -1.362 1.00 9.07 C ATOM 22 C GLN A 2 8.315 -8.345 -0.128 1.00 8.72 C ATOM 23 O GLN A 2 9.273 -8.106 0.610 1.00 8.22 O ATOM 24 CB GLN A 2 8.579 -10.714 -0.912 1.00 14.46 C ATOM 25 CG GLN A 2 8.894 -11.664 -2.113 1.00 17.01 C ATOM 26 CD GLN A 2 7.552 -12.052 -2.853 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.855 -13.024 -2.480 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.241 -11.308 -3.896 1.00 19.49 N ATOM 0 H GLN A 2 10.593 -9.205 -1.569 1.00 9.27 H new ATOM 0 HA GLN A 2 7.758 -9.047 -2.090 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.328 -10.852 -0.132 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.615 -10.981 -0.479 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.575 -11.173 -2.808 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.396 -12.563 -1.756 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.840 -10.526 -4.162 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.401 -11.514 -4.437 1.00 19.49 H new ATOM 37 N ILE A 3 7.079 -7.829 0.009 1.00 5.87 N ATOM 38 CA ILE A 3 6.619 -7.220 1.223 1.00 5.07 C ATOM 39 C ILE A 3 5.161 -7.524 1.403 1.00 4.01 C ATOM 40 O ILE A 3 4.533 -8.061 0.499 1.00 4.61 O ATOM 41 CB ILE A 3 6.759 -5.664 1.233 1.00 6.55 C ATOM 42 CG1 ILE A 3 6.023 -4.965 0.091 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.317 -5.324 1.310 1.00 5.58 C ATOM 44 CD1 ILE A 3 6.281 -3.418 0.014 1.00 10.83 C ATOM 0 H ILE A 3 6.384 -7.834 -0.738 1.00 5.87 H new ATOM 0 HA ILE A 3 7.240 -7.628 2.020 1.00 5.07 H new ATOM 0 HB ILE A 3 6.256 -5.259 2.111 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.323 -5.420 -0.853 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.953 -5.139 0.202 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.453 -4.243 1.319 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.738 -5.750 2.221 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.825 -5.747 0.443 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.723 -2.997 -0.823 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.954 -2.948 0.941 1.00 10.83 H new ATOM 0 HD13 ILE A 3 7.346 -3.233 -0.130 1.00 10.83 H new ATOM 56 N PHE A 4 4.724 -7.334 2.612 1.00 4.55 N ATOM 57 CA PHE A 4 3.413 -7.770 3.030 1.00 4.68 C ATOM 58 C PHE A 4 2.534 -6.670 3.511 1.00 5.30 C ATOM 59 O PHE A 4 2.899 -5.779 4.310 1.00 5.58 O ATOM 60 CB PHE A 4 3.499 -8.804 4.203 1.00 4.83 C ATOM 61 CG PHE A 4 4.529 -9.856 3.945 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.335 -10.758 2.857 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.626 -9.990 4.802 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.330 -11.674 2.575 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.554 -11.001 4.525 1.00 10.61 C ATOM 66 CZ PHE A 4 6.438 -11.822 3.439 1.00 8.90 C ATOM 0 H PHE A 4 5.264 -6.871 3.343 1.00 4.55 H new ATOM 0 HA PHE A 4 2.984 -8.209 2.129 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.737 -8.282 5.130 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.526 -9.275 4.343 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.431 -10.726 2.267 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.753 -9.334 5.651 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.260 -12.283 1.686 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.391 -11.137 5.193 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.186 -12.576 3.243 1.00 8.90 H new ATOM 76 N VAL A 5 1.248 -6.722 3.038 1.00 4.44 N ATOM 77 CA VAL A 5 0.220 -5.778 3.408 1.00 3.87 C ATOM 78 C VAL A 5 -1.003 -6.296 4.138 1.00 4.93 C ATOM 79 O VAL A 5 -1.904 -6.985 3.650 1.00 6.84 O ATOM 80 CB VAL A 5 -0.329 -4.942 2.204 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.214 -3.768 2.644 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.818 -4.394 1.289 1.00 9.13 C ATOM 0 H VAL A 5 0.926 -7.438 2.386 1.00 4.44 H new ATOM 0 HA VAL A 5 0.798 -5.180 4.113 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.940 -5.643 1.635 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.564 -3.227 1.765 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.070 -4.147 3.202 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.637 -3.095 3.278 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.386 -3.821 0.468 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.475 -3.751 1.875 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.392 -5.228 0.886 1.00 9.13 H new ATOM 92 N LYS A 6 -1.085 -5.964 5.430 1.00 6.04 N ATOM 93 CA LYS A 6 -2.024 -6.539 6.325 1.00 6.12 C ATOM 94 C LYS A 6 -3.289 -5.641 6.466 1.00 6.57 C ATOM 95 O LYS A 6 -3.146 -4.481 6.881 1.00 5.76 O ATOM 96 CB LYS A 6 -1.283 -6.786 7.726 1.00 7.45 C ATOM 97 CG LYS A 6 0.111 -7.521 7.545 1.00 11.12 C ATOM 98 CD LYS A 6 0.689 -7.807 8.940 1.00 14.54 C ATOM 99 CE LYS A 6 0.124 -9.078 9.578 1.00 18.84 C ATOM 100 NZ LYS A 6 0.635 -10.318 8.783 1.00 20.55 N ATOM 0 H LYS A 6 -0.476 -5.271 5.866 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.383 -7.494 5.941 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.126 -5.830 8.225 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.925 -7.382 8.374 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.019 -8.450 6.990 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.797 -6.899 6.970 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.773 -7.896 8.866 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.483 -6.958 9.592 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.435 -9.146 10.621 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.966 -9.050 9.571 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.552 -11.169 9.376 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.063 -10.439 7.923 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.631 -10.175 8.520 1.00 20.55 H new ATOM 114 N THR A 7 -4.473 -6.143 6.034 1.00 7.41 N ATOM 115 CA THR A 7 -5.786 -5.570 6.201 1.00 7.48 C ATOM 116 C THR A 7 -6.317 -5.688 7.613 1.00 8.75 C ATOM 117 O THR A 7 -6.011 -6.629 8.333 1.00 8.58 O ATOM 118 CB THR A 7 -6.830 -6.047 5.163 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.530 -7.266 5.461 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.238 -6.279 3.763 1.00 9.17 C ATOM 0 H THR A 7 -4.512 -7.026 5.524 1.00 7.41 H new ATOM 0 HA THR A 7 -5.630 -4.510 6.003 1.00 7.48 H new ATOM 0 HB THR A 7 -7.525 -5.208 5.202 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.161 -7.466 4.739 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.025 -6.612 3.086 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.809 -5.349 3.391 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.461 -7.041 3.818 1.00 9.17 H new ATOM 128 N LEU A 8 -7.207 -4.746 8.039 1.00 9.84 N ATOM 129 CA LEU A 8 -7.638 -4.755 9.398 1.00 14.15 C ATOM 130 C LEU A 8 -8.626 -5.855 9.650 1.00 17.37 C ATOM 131 O LEU A 8 -8.876 -6.213 10.820 1.00 17.01 O ATOM 132 CB LEU A 8 -8.205 -3.425 9.803 1.00 16.63 C ATOM 133 CG LEU A 8 -7.170 -2.268 9.583 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.850 -1.026 10.117 1.00 19.31 C ATOM 135 CD2 LEU A 8 -5.879 -2.573 10.226 1.00 18.59 C ATOM 0 H LEU A 8 -7.607 -4.010 7.456 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.760 -4.945 10.015 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.107 -3.222 9.226 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.498 -3.458 10.852 1.00 16.63 H new ATOM 0 HG LEU A 8 -6.906 -2.128 8.535 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.187 -0.169 9.999 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.773 -0.850 9.564 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.081 -1.163 11.173 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.184 -1.751 10.055 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -6.028 -2.704 11.298 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.469 -3.489 9.802 1.00 18.59 H new ATOM 147 N THR A 9 -9.149 -6.523 8.578 1.00 18.33 N ATOM 148 CA THR A 9 -10.061 -7.644 8.703 1.00 19.24 C ATOM 149 C THR A 9 -9.421 -9.015 8.704 1.00 19.48 C ATOM 150 O THR A 9 -10.140 -10.027 8.659 1.00 23.14 O ATOM 151 CB THR A 9 -11.220 -7.605 7.766 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.807 -7.690 6.389 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.055 -6.348 8.068 1.00 19.70 C ATOM 0 H THR A 9 -8.933 -6.279 7.611 1.00 18.33 H new ATOM 0 HA THR A 9 -10.448 -7.493 9.711 1.00 19.24 H new ATOM 0 HB THR A 9 -11.846 -8.483 7.924 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.596 -7.663 5.809 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.907 -6.306 7.390 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.412 -6.387 9.097 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.438 -5.460 7.931 1.00 19.70 H new ATOM 161 N GLY A 10 -8.033 -9.079 8.900 1.00 19.43 N ATOM 162 CA GLY A 10 -7.327 -10.311 9.198 1.00 18.74 C ATOM 163 C GLY A 10 -6.715 -10.940 8.046 1.00 17.62 C ATOM 164 O GLY A 10 -6.081 -11.997 8.179 1.00 19.74 O ATOM 0 H GLY A 10 -7.425 -8.262 8.846 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.554 -10.103 9.938 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.024 -11.014 9.654 1.00 18.74 H new ATOM 168 N LYS A 11 -6.754 -10.332 6.829 1.00 13.56 N ATOM 169 CA LYS A 11 -6.062 -10.778 5.589 1.00 11.91 C ATOM 170 C LYS A 11 -4.678 -10.167 5.331 1.00 10.18 C ATOM 171 O LYS A 11 -4.531 -8.986 5.679 1.00 9.10 O ATOM 172 CB LYS A 11 -7.042 -10.574 4.431 1.00 13.43 C ATOM 173 CG LYS A 11 -6.740 -11.400 3.234 1.00 16.69 C ATOM 174 CD LYS A 11 -6.020 -10.681 2.096 1.00 17.92 C ATOM 175 CE LYS A 11 -5.159 -11.528 1.163 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.067 -12.259 0.294 1.00 21.93 N ATOM 0 H LYS A 11 -7.293 -9.479 6.680 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.804 -11.831 5.705 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.050 -10.806 4.776 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.037 -9.522 4.145 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.131 -12.249 3.546 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.676 -11.804 2.849 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.770 -10.171 1.492 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -5.385 -9.910 2.533 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -4.489 -10.898 0.578 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -4.534 -12.215 1.733 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -5.723 -13.233 0.173 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.016 -12.278 0.720 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.113 -11.790 -0.633 1.00 21.93 H new ATOM 190 N THR A 12 -3.697 -10.928 4.793 1.00 9.63 N ATOM 191 CA THR A 12 -2.413 -10.370 4.445 1.00 9.85 C ATOM 192 C THR A 12 -2.107 -10.589 3.020 1.00 11.66 C ATOM 193 O THR A 12 -2.155 -11.672 2.517 1.00 12.33 O ATOM 194 CB THR A 12 -1.226 -10.961 5.274 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.390 -10.619 6.658 1.00 10.91 O ATOM 196 CG2 THR A 12 0.150 -10.406 4.834 1.00 9.63 C ATOM 0 H THR A 12 -3.790 -11.925 4.599 1.00 9.63 H new ATOM 0 HA THR A 12 -2.502 -9.308 4.672 1.00 9.85 H new ATOM 0 HB THR A 12 -1.243 -12.038 5.108 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.423 -11.438 7.196 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.935 -10.852 5.445 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.323 -10.651 3.786 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.163 -9.323 4.961 1.00 9.63 H new ATOM 204 N ILE A 13 -1.908 -9.470 2.289 1.00 10.42 N ATOM 205 CA ILE A 13 -1.624 -9.465 0.862 1.00 11.84 C ATOM 206 C ILE A 13 -0.142 -9.520 0.703 1.00 10.55 C ATOM 207 O ILE A 13 0.602 -8.751 1.320 1.00 11.92 O ATOM 208 CB ILE A 13 -2.198 -8.179 0.171 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.730 -7.874 0.547 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.089 -8.312 -1.325 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.294 -6.466 0.182 1.00 16.46 C ATOM 0 H ILE A 13 -1.944 -8.535 2.695 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.100 -10.322 0.385 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.600 -7.346 0.541 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.352 -8.623 0.057 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.847 -8.015 1.621 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.489 -7.416 -1.800 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.042 -8.434 -1.604 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.657 -9.182 -1.655 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.337 -6.400 0.493 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.714 -5.698 0.693 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.226 -6.315 -0.895 1.00 16.46 H new ATOM 223 N THR A 14 0.364 -10.507 -0.060 1.00 9.39 N ATOM 224 CA THR A 14 1.774 -10.639 -0.404 1.00 9.63 C ATOM 225 C THR A 14 1.995 -9.957 -1.784 1.00 11.20 C ATOM 226 O THR A 14 1.280 -10.192 -2.728 1.00 11.63 O ATOM 227 CB THR A 14 2.217 -12.123 -0.532 1.00 10.38 C ATOM 228 OG1 THR A 14 2.015 -12.769 0.723 1.00 16.30 O ATOM 229 CG2 THR A 14 3.728 -12.240 -0.934 1.00 11.66 C ATOM 0 H THR A 14 -0.216 -11.245 -0.458 1.00 9.39 H new ATOM 0 HA THR A 14 2.360 -10.178 0.391 1.00 9.63 H new ATOM 0 HB THR A 14 1.623 -12.596 -1.314 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.289 -13.707 0.656 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.003 -13.292 -1.014 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.888 -11.749 -1.894 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.345 -11.761 -0.174 1.00 11.66 H new ATOM 237 N LEU A 15 2.903 -8.966 -1.797 1.00 8.29 N ATOM 238 CA LEU A 15 3.124 -8.225 -3.073 1.00 9.03 C ATOM 239 C LEU A 15 4.632 -8.259 -3.529 1.00 8.59 C ATOM 240 O LEU A 15 5.515 -8.086 -2.735 1.00 7.79 O ATOM 241 CB LEU A 15 2.667 -6.688 -2.740 1.00 11.08 C ATOM 242 CG LEU A 15 1.193 -6.446 -2.620 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.837 -5.014 -2.414 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.414 -7.055 -3.810 1.00 15.27 C ATOM 0 H LEU A 15 3.467 -8.666 -1.002 1.00 8.29 H new ATOM 0 HA LEU A 15 2.560 -8.672 -3.892 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.141 -6.385 -1.806 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.058 -6.037 -3.522 1.00 11.08 H new ATOM 0 HG LEU A 15 0.885 -6.965 -1.712 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.246 -4.916 -2.336 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.301 -4.652 -1.497 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.195 -4.425 -3.258 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.651 -6.859 -3.686 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.761 -6.605 -4.740 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.583 -8.131 -3.843 1.00 15.27 H new ATOM 256 N GLU A 16 4.896 -8.487 -4.852 1.00 11.04 N ATOM 257 CA GLU A 16 6.171 -8.298 -5.467 1.00 11.50 C ATOM 258 C GLU A 16 6.244 -6.830 -6.021 1.00 10.13 C ATOM 259 O GLU A 16 5.376 -6.388 -6.775 1.00 9.83 O ATOM 260 CB GLU A 16 6.336 -9.366 -6.627 1.00 17.22 C ATOM 261 CG GLU A 16 7.591 -9.249 -7.486 1.00 23.33 C ATOM 262 CD GLU A 16 8.924 -9.559 -6.738 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.975 -10.642 -6.117 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.931 -8.835 -6.958 1.00 28.90 O ATOM 0 H GLU A 16 4.183 -8.815 -5.504 1.00 11.04 H new ATOM 0 HA GLU A 16 6.982 -8.439 -4.753 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.320 -10.360 -6.180 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.467 -9.296 -7.281 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.499 -9.928 -8.333 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.644 -8.239 -7.892 1.00 23.33 H new ATOM 271 N VAL A 17 7.318 -6.080 -5.594 1.00 8.99 N ATOM 272 CA VAL A 17 7.539 -4.716 -5.956 1.00 8.85 C ATOM 273 C VAL A 17 9.011 -4.423 -6.176 1.00 8.04 C ATOM 274 O VAL A 17 9.920 -5.169 -5.809 1.00 8.99 O ATOM 275 CB VAL A 17 7.128 -3.735 -4.816 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.601 -3.675 -4.547 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.840 -4.199 -3.512 1.00 10.54 C ATOM 0 H VAL A 17 8.041 -6.455 -4.980 1.00 8.99 H new ATOM 0 HA VAL A 17 6.945 -4.573 -6.859 1.00 8.85 H new ATOM 0 HB VAL A 17 7.424 -2.734 -5.131 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.401 -2.970 -3.740 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.085 -3.349 -5.450 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.243 -4.664 -4.261 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.572 -3.531 -2.694 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.528 -5.215 -3.269 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.920 -4.177 -3.659 1.00 10.54 H new ATOM 287 N GLU A 18 9.438 -3.224 -6.607 1.00 7.29 N ATOM 288 CA GLU A 18 10.818 -2.797 -6.630 1.00 7.08 C ATOM 289 C GLU A 18 10.886 -1.582 -5.727 1.00 6.45 C ATOM 290 O GLU A 18 9.871 -0.929 -5.543 1.00 5.28 O ATOM 291 CB GLU A 18 11.139 -2.373 -8.063 1.00 10.28 C ATOM 292 CG GLU A 18 11.359 -3.486 -9.000 1.00 12.65 C ATOM 293 CD GLU A 18 12.587 -4.275 -8.753 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.689 -3.736 -9.015 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.528 -5.423 -8.253 1.00 18.17 O ATOM 0 H GLU A 18 8.797 -2.512 -6.958 1.00 7.29 H new ATOM 0 HA GLU A 18 11.512 -3.573 -6.307 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.321 -1.758 -8.437 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.030 -1.745 -8.051 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.500 -4.155 -8.955 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.399 -3.086 -10.013 1.00 12.65 H new ATOM 302 N PRO A 19 12.005 -1.187 -5.133 1.00 7.24 N ATOM 303 CA PRO A 19 12.055 0.006 -4.312 1.00 7.07 C ATOM 304 C PRO A 19 11.482 1.279 -4.907 1.00 6.65 C ATOM 305 O PRO A 19 11.165 2.240 -4.240 1.00 6.37 O ATOM 306 CB PRO A 19 13.578 0.145 -4.178 1.00 7.61 C ATOM 307 CG PRO A 19 14.114 -1.309 -4.042 1.00 8.16 C ATOM 308 CD PRO A 19 13.151 -2.072 -4.893 1.00 7.49 C ATOM 0 HA PRO A 19 11.454 -0.104 -3.409 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.006 0.642 -5.049 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.843 0.745 -3.307 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.139 -1.402 -4.401 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.106 -1.652 -3.008 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.616 -2.367 -5.834 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.835 -2.988 -4.393 1.00 7.49 H new ATOM 316 N SER A 20 11.583 1.412 -6.298 1.00 6.80 N ATOM 317 CA SER A 20 11.379 2.623 -7.009 1.00 6.28 C ATOM 318 C SER A 20 9.937 2.696 -7.561 1.00 8.45 C ATOM 319 O SER A 20 9.586 3.596 -8.278 1.00 7.26 O ATOM 320 CB SER A 20 12.262 2.734 -8.252 1.00 8.57 C ATOM 321 OG SER A 20 12.239 1.658 -9.206 1.00 11.13 O ATOM 0 H SER A 20 11.816 0.627 -6.907 1.00 6.80 H new ATOM 0 HA SER A 20 11.606 3.411 -6.291 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.984 3.648 -8.776 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.292 2.859 -7.917 1.00 8.57 H new ATOM 0 HG SER A 20 12.847 1.864 -9.946 1.00 11.13 H new ATOM 327 N ASP A 21 9.103 1.663 -7.213 1.00 7.50 N ATOM 328 CA ASP A 21 7.706 1.664 -7.502 1.00 7.70 C ATOM 329 C ASP A 21 6.943 2.707 -6.627 1.00 7.08 C ATOM 330 O ASP A 21 7.205 2.827 -5.445 1.00 8.11 O ATOM 331 CB ASP A 21 7.169 0.268 -7.279 1.00 11.00 C ATOM 332 CG ASP A 21 7.735 -0.611 -8.372 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.175 -0.096 -9.461 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.757 -1.840 -8.183 1.00 14.36 O ATOM 0 H ASP A 21 9.422 0.826 -6.725 1.00 7.50 H new ATOM 0 HA ASP A 21 7.552 1.955 -8.541 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.461 -0.104 -6.297 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.079 0.266 -7.310 1.00 11.00 H new ATOM 339 N THR A 22 5.941 3.387 -7.154 1.00 5.37 N ATOM 340 CA THR A 22 5.141 4.300 -6.454 1.00 6.01 C ATOM 341 C THR A 22 4.122 3.653 -5.587 1.00 8.01 C ATOM 342 O THR A 22 3.594 2.573 -5.850 1.00 8.11 O ATOM 343 CB THR A 22 4.475 5.342 -7.358 1.00 8.92 C ATOM 344 OG1 THR A 22 4.041 4.679 -8.581 1.00 10.22 O ATOM 345 CG2 THR A 22 5.505 6.396 -7.809 1.00 9.65 C ATOM 0 H THR A 22 5.672 3.292 -8.133 1.00 5.37 H new ATOM 0 HA THR A 22 5.845 4.821 -5.805 1.00 6.01 H new ATOM 0 HB THR A 22 3.655 5.802 -6.806 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.610 5.332 -9.172 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.017 7.130 -8.451 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.919 6.897 -6.934 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.308 5.907 -8.361 1.00 9.65 H new ATOM 353 N ILE A 23 3.671 4.381 -4.540 1.00 8.32 N ATOM 354 CA ILE A 23 2.558 3.918 -3.638 1.00 9.92 C ATOM 355 C ILE A 23 1.226 3.704 -4.387 1.00 10.01 C ATOM 356 O ILE A 23 0.529 2.751 -4.042 1.00 8.71 O ATOM 357 CB ILE A 23 2.462 4.986 -2.567 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.698 5.060 -1.597 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.156 4.982 -1.683 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.050 3.780 -0.888 1.00 12.30 C ATOM 0 H ILE A 23 4.052 5.293 -4.288 1.00 8.32 H new ATOM 0 HA ILE A 23 2.768 2.936 -3.213 1.00 9.92 H new ATOM 0 HB ILE A 23 2.434 5.873 -3.199 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.566 5.387 -2.169 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.503 5.827 -0.847 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.207 5.792 -0.955 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.284 5.122 -2.322 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.073 4.029 -1.160 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.916 3.946 -0.247 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.205 3.456 -0.281 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.285 3.010 -1.623 1.00 12.30 H new ATOM 372 N GLU A 24 0.914 4.571 -5.428 1.00 9.54 N ATOM 373 CA GLU A 24 -0.168 4.386 -6.424 1.00 11.81 C ATOM 374 C GLU A 24 -0.094 3.070 -7.158 1.00 11.14 C ATOM 375 O GLU A 24 -1.077 2.297 -7.347 1.00 10.62 O ATOM 376 CB GLU A 24 -0.071 5.590 -7.351 1.00 19.24 C ATOM 377 CG GLU A 24 -0.909 5.587 -8.626 1.00 27.76 C ATOM 378 CD GLU A 24 -0.733 6.802 -9.504 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.278 7.857 -9.089 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.267 6.629 -10.654 1.00 36.51 O ATOM 0 H GLU A 24 1.436 5.434 -5.580 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.141 4.336 -5.935 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.342 6.476 -6.776 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.974 5.705 -7.639 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.659 4.698 -9.206 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.961 5.504 -8.352 1.00 27.76 H new ATOM 387 N ASN A 25 1.152 2.719 -7.598 1.00 9.43 N ATOM 388 CA ASN A 25 1.500 1.411 -8.199 1.00 10.96 C ATOM 389 C ASN A 25 1.203 0.163 -7.269 1.00 9.68 C ATOM 390 O ASN A 25 0.722 -0.902 -7.664 1.00 9.33 O ATOM 391 CB ASN A 25 2.997 1.437 -8.777 1.00 16.78 C ATOM 392 CG ASN A 25 3.255 0.199 -9.607 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.227 -0.537 -9.334 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.483 -0.021 -10.677 1.00 24.70 N ATOM 0 H ASN A 25 1.949 3.353 -7.540 1.00 9.43 H new ATOM 0 HA ASN A 25 0.822 1.262 -9.039 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.145 2.329 -9.385 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.712 1.489 -7.956 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.681 -0.807 -11.296 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.696 0.597 -10.874 1.00 24.70 H new ATOM 401 N VAL A 26 1.452 0.271 -5.976 1.00 6.52 N ATOM 402 CA VAL A 26 1.167 -0.758 -5.016 1.00 5.53 C ATOM 403 C VAL A 26 -0.308 -0.955 -4.885 1.00 4.42 C ATOM 404 O VAL A 26 -0.787 -2.087 -4.847 1.00 3.40 O ATOM 405 CB VAL A 26 1.888 -0.418 -3.647 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.744 -1.553 -2.544 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.381 -0.107 -3.870 1.00 8.12 C ATOM 0 H VAL A 26 1.870 1.104 -5.562 1.00 6.52 H new ATOM 0 HA VAL A 26 1.566 -1.714 -5.355 1.00 5.53 H new ATOM 0 HB VAL A 26 1.375 0.464 -3.265 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.264 -1.246 -1.636 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.689 -1.712 -2.322 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.180 -2.480 -2.916 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.851 0.123 -2.914 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.870 -0.973 -4.316 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.479 0.749 -4.538 1.00 8.12 H new ATOM 417 N LYS A 27 -1.133 0.130 -4.935 1.00 2.64 N ATOM 418 CA LYS A 27 -2.580 0.099 -4.995 1.00 4.14 C ATOM 419 C LYS A 27 -3.169 -0.643 -6.246 1.00 5.58 C ATOM 420 O LYS A 27 -4.197 -1.263 -6.193 1.00 4.11 O ATOM 421 CB LYS A 27 -3.219 1.489 -4.779 1.00 3.97 C ATOM 422 CG LYS A 27 -2.727 2.235 -3.546 1.00 7.45 C ATOM 423 CD LYS A 27 -3.305 3.653 -3.444 1.00 9.02 C ATOM 424 CE LYS A 27 -2.986 4.319 -2.082 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.352 5.745 -2.162 1.00 15.47 N ATOM 0 H LYS A 27 -0.766 1.082 -4.933 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.870 -0.519 -4.145 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.025 2.103 -5.659 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.300 1.369 -4.706 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.997 1.671 -2.653 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.639 2.291 -3.570 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.902 4.267 -4.250 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.385 3.614 -3.583 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.541 3.830 -1.282 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.927 4.212 -1.847 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.160 6.204 -1.249 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -2.791 6.206 -2.907 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.364 5.832 -2.387 1.00 15.47 H new ATOM 439 N ALA A 28 -2.468 -0.485 -7.337 1.00 6.61 N ATOM 440 CA ALA A 28 -2.802 -1.168 -8.602 1.00 7.74 C ATOM 441 C ALA A 28 -2.619 -2.724 -8.451 1.00 9.17 C ATOM 442 O ALA A 28 -3.585 -3.457 -8.862 1.00 11.45 O ATOM 443 CB ALA A 28 -1.913 -0.610 -9.790 1.00 7.68 C ATOM 0 H ALA A 28 -1.646 0.116 -7.395 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.847 -0.967 -8.838 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.174 -1.126 -10.714 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.093 0.459 -9.908 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.860 -0.778 -9.566 1.00 7.68 H new ATOM 449 N LYS A 29 -1.560 -3.171 -7.780 1.00 8.96 N ATOM 450 CA LYS A 29 -1.364 -4.559 -7.342 1.00 7.90 C ATOM 451 C LYS A 29 -2.405 -5.003 -6.349 1.00 6.92 C ATOM 452 O LYS A 29 -2.870 -6.119 -6.596 1.00 6.87 O ATOM 453 CB LYS A 29 0.043 -4.673 -6.663 1.00 10.28 C ATOM 454 CG LYS A 29 1.149 -4.397 -7.779 1.00 14.94 C ATOM 455 CD LYS A 29 2.548 -4.147 -7.226 1.00 19.69 C ATOM 456 CE LYS A 29 3.610 -3.735 -8.268 1.00 22.63 C ATOM 457 NZ LYS A 29 4.128 -4.915 -8.999 1.00 24.98 N ATOM 0 H LYS A 29 -0.787 -2.560 -7.515 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.445 -5.198 -8.221 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.134 -3.953 -5.850 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.178 -5.664 -6.229 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.186 -5.250 -8.457 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.845 -3.533 -8.370 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.486 -3.366 -6.468 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.889 -5.053 -6.724 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.175 -3.028 -8.975 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.433 -3.222 -7.770 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.802 -4.604 -9.727 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.608 -5.553 -8.333 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.338 -5.418 -9.451 1.00 24.98 H new ATOM 471 N ILE A 30 -2.819 -4.235 -5.338 1.00 4.57 N ATOM 472 CA ILE A 30 -3.930 -4.599 -4.403 1.00 5.58 C ATOM 473 C ILE A 30 -5.280 -4.644 -5.190 1.00 7.26 C ATOM 474 O ILE A 30 -6.200 -5.422 -4.873 1.00 9.46 O ATOM 475 CB ILE A 30 -4.052 -3.610 -3.241 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.760 -3.766 -2.404 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.359 -3.711 -2.361 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.597 -2.855 -1.208 1.00 2.00 C ATOM 0 H ILE A 30 -2.399 -3.329 -5.128 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.701 -5.578 -3.983 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.159 -2.609 -3.660 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.707 -4.797 -2.053 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.908 -3.610 -3.066 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.326 -2.959 -1.573 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.234 -3.541 -2.988 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.421 -4.703 -1.914 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.650 -3.070 -0.713 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.606 -1.816 -1.538 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.417 -3.021 -0.510 1.00 2.00 H new ATOM 490 N GLN A 31 -5.504 -3.762 -6.177 1.00 7.06 N ATOM 491 CA GLN A 31 -6.663 -3.965 -7.060 1.00 8.67 C ATOM 492 C GLN A 31 -6.588 -5.204 -7.929 1.00 10.90 C ATOM 493 O GLN A 31 -7.501 -6.021 -7.985 1.00 9.63 O ATOM 494 CB GLN A 31 -6.935 -2.675 -7.960 1.00 9.12 C ATOM 495 CG GLN A 31 -8.239 -2.801 -8.762 1.00 10.76 C ATOM 496 CD GLN A 31 -8.550 -1.540 -9.610 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.705 -0.697 -9.869 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.857 -1.527 -10.082 1.00 14.76 N ATOM 0 H GLN A 31 -4.931 -2.942 -6.378 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.503 -4.127 -6.384 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.984 -1.792 -7.323 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.100 -2.528 -8.645 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.173 -3.668 -9.420 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.066 -2.984 -8.076 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.502 -2.271 -9.817 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.171 -0.773 -10.693 1.00 14.76 H new ATOM 507 N ASP A 32 -5.481 -5.480 -8.552 1.00 10.93 N ATOM 508 CA ASP A 32 -5.254 -6.773 -9.209 1.00 14.01 C ATOM 509 C ASP A 32 -5.407 -8.026 -8.256 1.00 14.04 C ATOM 510 O ASP A 32 -6.144 -8.954 -8.676 1.00 13.39 O ATOM 511 CB ASP A 32 -3.884 -6.836 -9.987 1.00 18.01 C ATOM 512 CG ASP A 32 -3.675 -7.895 -11.083 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.489 -7.903 -12.032 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.828 -8.797 -10.969 1.00 26.29 O ATOM 0 H ASP A 32 -4.699 -4.830 -8.630 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.062 -6.837 -9.938 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.724 -5.859 -10.444 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.096 -6.974 -9.247 1.00 18.01 H new ATOM 519 N LYS A 33 -4.844 -8.062 -7.028 1.00 14.22 N ATOM 520 CA LYS A 33 -4.974 -9.121 -6.060 1.00 14.00 C ATOM 521 C LYS A 33 -6.392 -9.279 -5.503 1.00 12.37 C ATOM 522 O LYS A 33 -6.841 -10.377 -5.205 1.00 12.17 O ATOM 523 CB LYS A 33 -4.060 -8.900 -4.852 1.00 18.62 C ATOM 524 CG LYS A 33 -2.554 -9.139 -5.154 1.00 24.00 C ATOM 525 CD LYS A 33 -2.160 -10.609 -5.344 1.00 27.61 C ATOM 526 CE LYS A 33 -0.626 -10.781 -5.506 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.113 -11.977 -4.751 1.00 30.06 N ATOM 0 H LYS A 33 -4.258 -7.300 -6.688 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.699 -10.018 -6.615 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.191 -7.880 -4.490 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.370 -9.566 -4.047 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.287 -8.587 -6.055 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.964 -8.722 -4.338 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.502 -11.190 -4.488 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.665 -11.009 -6.223 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.382 -10.887 -6.563 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.120 -9.883 -5.151 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.397 -11.659 -3.902 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.913 -12.579 -4.469 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.532 -12.521 -5.359 1.00 30.06 H new ATOM 541 N GLU A 34 -6.993 -8.141 -5.154 1.00 10.11 N ATOM 542 CA GLU A 34 -8.141 -8.201 -4.251 1.00 10.07 C ATOM 543 C GLU A 34 -9.329 -7.535 -4.848 1.00 9.32 C ATOM 544 O GLU A 34 -10.461 -7.775 -4.409 1.00 11.61 O ATOM 545 CB GLU A 34 -7.820 -7.665 -2.857 1.00 14.77 C ATOM 546 CG GLU A 34 -6.749 -8.343 -1.976 1.00 18.75 C ATOM 547 CD GLU A 34 -7.286 -9.688 -1.454 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.351 -9.727 -0.794 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.647 -10.693 -1.743 1.00 25.19 O ATOM 0 H GLU A 34 -6.721 -7.208 -5.465 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.388 -9.254 -4.117 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.524 -6.623 -2.975 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.751 -7.670 -2.290 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.838 -8.503 -2.552 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.488 -7.695 -1.140 1.00 18.75 H new ATOM 556 N GLY A 35 -9.285 -6.727 -5.939 1.00 7.22 N ATOM 557 CA GLY A 35 -10.428 -6.090 -6.544 1.00 6.29 C ATOM 558 C GLY A 35 -10.846 -4.768 -6.023 1.00 6.93 C ATOM 559 O GLY A 35 -11.958 -4.292 -6.236 1.00 7.41 O ATOM 0 H GLY A 35 -8.412 -6.510 -6.419 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.223 -5.979 -7.609 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.276 -6.768 -6.451 1.00 6.29 H new ATOM 563 N ILE A 36 -10.044 -4.162 -5.252 1.00 5.86 N ATOM 564 CA ILE A 36 -10.337 -2.945 -4.583 1.00 6.07 C ATOM 565 C ILE A 36 -9.742 -1.736 -5.259 1.00 6.36 C ATOM 566 O ILE A 36 -8.529 -1.631 -5.334 1.00 6.18 O ATOM 567 CB ILE A 36 -9.680 -3.001 -3.121 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.959 -4.392 -2.473 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.363 -1.959 -2.250 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.287 -4.552 -1.115 1.00 9.49 C ATOM 0 H ILE A 36 -9.107 -4.513 -5.051 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.423 -2.848 -4.574 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.607 -2.824 -3.200 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.035 -4.527 -2.360 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.608 -5.177 -3.142 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.930 -1.981 -1.250 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.220 -0.970 -2.686 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.429 -2.178 -2.189 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.515 -5.538 -0.710 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.208 -4.447 -1.228 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.657 -3.786 -0.434 1.00 9.49 H new ATOM 582 N PRO A 37 -10.501 -0.764 -5.850 1.00 8.65 N ATOM 583 CA PRO A 37 -10.031 0.509 -6.446 1.00 9.18 C ATOM 584 C PRO A 37 -9.024 1.247 -5.635 1.00 9.85 C ATOM 585 O PRO A 37 -9.307 1.442 -4.458 1.00 8.51 O ATOM 586 CB PRO A 37 -11.336 1.339 -6.641 1.00 11.42 C ATOM 587 CG PRO A 37 -12.297 0.213 -6.963 1.00 9.27 C ATOM 588 CD PRO A 37 -11.902 -0.947 -6.101 1.00 8.33 C ATOM 0 HA PRO A 37 -9.492 0.318 -7.374 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.621 1.890 -5.745 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.255 2.065 -7.450 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.326 0.512 -6.762 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.243 -0.053 -8.019 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.471 -0.960 -5.171 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.092 -1.895 -6.604 1.00 8.33 H new ATOM 596 N PRO A 38 -7.978 1.849 -6.204 1.00 8.71 N ATOM 597 CA PRO A 38 -7.054 2.776 -5.485 1.00 9.08 C ATOM 598 C PRO A 38 -7.750 3.938 -4.816 1.00 9.28 C ATOM 599 O PRO A 38 -7.223 4.402 -3.796 1.00 6.50 O ATOM 600 CB PRO A 38 -6.085 3.348 -6.574 1.00 10.31 C ATOM 601 CG PRO A 38 -6.064 2.166 -7.544 1.00 10.81 C ATOM 602 CD PRO A 38 -7.435 1.489 -7.541 1.00 12.00 C ATOM 0 HA PRO A 38 -6.556 2.220 -4.691 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.465 4.260 -7.034 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.097 3.579 -6.175 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.817 2.509 -8.549 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.293 1.454 -7.251 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.069 1.857 -8.347 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.353 0.409 -7.667 1.00 12.00 H new ATOM 610 N ASP A 39 -8.970 4.378 -5.232 1.00 11.20 N ATOM 611 CA ASP A 39 -9.533 5.503 -4.455 1.00 14.96 C ATOM 612 C ASP A 39 -10.443 5.008 -3.328 1.00 13.99 C ATOM 613 O ASP A 39 -11.035 5.818 -2.608 1.00 13.75 O ATOM 614 CB ASP A 39 -10.366 6.363 -5.410 1.00 24.16 C ATOM 615 CG ASP A 39 -9.506 7.069 -6.456 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.465 7.734 -6.097 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.899 6.980 -7.627 1.00 34.22 O ATOM 0 H ASP A 39 -9.524 4.019 -6.009 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.714 6.068 -4.009 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.102 5.735 -5.912 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.919 7.106 -4.836 1.00 24.16 H new ATOM 622 N GLN A 40 -10.378 3.670 -3.039 1.00 11.60 N ATOM 623 CA GLN A 40 -10.945 3.115 -1.808 1.00 10.76 C ATOM 624 C GLN A 40 -9.819 2.765 -0.811 1.00 8.01 C ATOM 625 O GLN A 40 -10.017 2.176 0.251 1.00 8.96 O ATOM 626 CB GLN A 40 -11.831 1.887 -2.078 1.00 11.14 C ATOM 627 CG GLN A 40 -13.223 2.120 -2.699 1.00 14.85 C ATOM 628 CD GLN A 40 -13.927 0.825 -3.147 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.459 0.904 -4.297 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.109 -0.235 -2.341 1.00 18.16 N ATOM 0 H GLN A 40 -9.939 2.979 -3.647 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.585 3.880 -1.369 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.280 1.216 -2.737 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.971 1.362 -1.133 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.854 2.633 -1.973 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.121 2.783 -3.558 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.664 -0.261 -1.424 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.692 -1.014 -2.647 1.00 18.16 H new ATOM 639 N GLN A 41 -8.575 3.113 -1.223 1.00 6.52 N ATOM 640 CA GLN A 41 -7.406 2.577 -0.592 1.00 3.87 C ATOM 641 C GLN A 41 -6.555 3.690 -0.044 1.00 4.79 C ATOM 642 O GLN A 41 -6.079 4.620 -0.745 1.00 6.34 O ATOM 643 CB GLN A 41 -6.505 1.828 -1.568 1.00 4.20 C ATOM 644 CG GLN A 41 -7.081 0.442 -2.066 1.00 3.20 C ATOM 645 CD GLN A 41 -5.951 -0.220 -2.850 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.835 -0.429 -2.313 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.277 -0.799 -4.026 1.00 7.13 N ATOM 0 H GLN A 41 -8.385 3.761 -1.988 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.774 1.904 0.182 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.323 2.463 -2.435 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.540 1.655 -1.092 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.389 -0.179 -1.224 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.960 0.587 -2.694 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.188 -0.618 -4.448 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.612 -1.417 -4.492 1.00 7.13 H new ATOM 656 N ARG A 42 -6.222 3.535 1.277 1.00 5.73 N ATOM 657 CA ARG A 42 -5.226 4.410 1.897 1.00 6.97 C ATOM 658 C ARG A 42 -4.135 3.516 2.479 1.00 7.15 C ATOM 659 O ARG A 42 -4.326 2.542 3.198 1.00 7.33 O ATOM 660 CB ARG A 42 -5.941 5.254 2.932 1.00 13.23 C ATOM 661 CG ARG A 42 -6.395 6.630 2.334 1.00 21.27 C ATOM 662 CD ARG A 42 -6.583 7.766 3.324 1.00 26.14 C ATOM 663 NE ARG A 42 -6.762 9.012 2.507 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.752 10.321 2.961 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.073 10.679 4.170 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.348 11.215 2.072 1.00 36.39 N ATOM 0 H ARG A 42 -6.624 2.832 1.897 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.748 5.095 1.197 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.810 4.714 3.306 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.281 5.425 3.783 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.658 6.941 1.593 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.336 6.479 1.804 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.452 7.589 3.958 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.719 7.854 3.983 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.907 8.881 1.506 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.355 9.975 4.852 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.043 11.663 4.435 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.075 10.916 1.136 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.310 12.203 2.323 1.00 36.39 H new ATOM 680 N LEU A 43 -2.829 3.797 2.100 1.00 4.65 N ATOM 681 CA LEU A 43 -1.701 2.972 2.558 1.00 3.51 C ATOM 682 C LEU A 43 -0.991 3.560 3.747 1.00 5.56 C ATOM 683 O LEU A 43 -0.753 4.768 3.881 1.00 4.19 O ATOM 684 CB LEU A 43 -0.723 2.613 1.410 1.00 3.74 C ATOM 685 CG LEU A 43 -1.283 1.496 0.449 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.240 1.212 -0.662 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.532 0.147 1.169 1.00 6.41 C ATOM 0 H LEU A 43 -2.565 4.574 1.494 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.138 2.034 2.899 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.509 3.510 0.829 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.222 2.277 1.837 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.229 1.873 0.059 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.621 0.440 -1.330 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.055 2.124 -1.229 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.691 0.872 -0.209 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.917 -0.581 0.455 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.596 -0.219 1.591 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.259 0.290 1.969 1.00 6.41 H new ATOM 699 N ILE A 44 -0.788 2.754 4.752 1.00 4.58 N ATOM 700 CA ILE A 44 -0.307 3.173 6.058 1.00 5.55 C ATOM 701 C ILE A 44 1.013 2.373 6.255 1.00 5.46 C ATOM 702 O ILE A 44 1.077 1.209 5.877 1.00 6.04 O ATOM 703 CB ILE A 44 -1.307 2.908 7.207 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.838 3.264 6.929 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.792 3.386 8.543 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.014 4.743 6.925 1.00 13.90 C ATOM 0 H ILE A 44 -0.956 1.750 4.691 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.163 4.253 6.090 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.351 1.820 7.256 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.151 2.848 5.971 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.471 2.814 7.694 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.532 3.176 9.315 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.137 2.868 8.781 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.608 4.460 8.499 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.060 4.984 6.735 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.718 5.147 7.893 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.393 5.181 6.144 1.00 13.90 H new ATOM 718 N PHE A 45 2.089 2.997 6.731 1.00 6.75 N ATOM 719 CA PHE A 45 3.315 2.377 7.140 1.00 4.70 C ATOM 720 C PHE A 45 3.910 3.159 8.204 1.00 6.34 C ATOM 721 O PHE A 45 3.916 4.372 8.197 1.00 5.45 O ATOM 722 CB PHE A 45 4.243 2.177 5.876 1.00 5.51 C ATOM 723 CG PHE A 45 5.544 1.613 6.211 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.731 0.221 6.448 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.638 2.403 6.237 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.992 -0.343 6.760 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.865 1.894 6.661 1.00 6.64 C ATOM 728 CZ PHE A 45 8.072 0.540 6.838 1.00 6.84 C ATOM 0 H PHE A 45 2.113 4.011 6.842 1.00 6.75 H new ATOM 0 HA PHE A 45 3.147 1.382 7.552 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.741 1.522 5.163 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.386 3.137 5.381 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.874 -0.433 6.387 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.563 3.435 5.928 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.113 -1.403 6.929 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.677 2.579 6.857 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.065 0.165 7.036 1.00 6.84 H new ATOM 738 N ALA A 46 4.489 2.509 9.242 1.00 6.53 N ATOM 739 CA ALA A 46 5.062 3.128 10.456 1.00 7.15 C ATOM 740 C ALA A 46 4.197 4.080 11.279 1.00 9.00 C ATOM 741 O ALA A 46 4.710 4.950 11.956 1.00 11.15 O ATOM 742 CB ALA A 46 6.381 3.715 10.024 1.00 8.99 C ATOM 0 H ALA A 46 4.572 1.492 9.254 1.00 6.53 H new ATOM 0 HA ALA A 46 5.166 2.344 11.206 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.864 4.192 10.877 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.024 2.923 9.640 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.211 4.455 9.242 1.00 8.99 H new ATOM 748 N GLY A 47 2.901 3.904 11.233 1.00 9.35 N ATOM 749 CA GLY A 47 1.878 4.750 11.871 1.00 11.68 C ATOM 750 C GLY A 47 1.538 6.023 11.094 1.00 11.14 C ATOM 751 O GLY A 47 0.728 6.901 11.400 1.00 13.93 O ATOM 0 H GLY A 47 2.488 3.123 10.722 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.968 4.164 12.001 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.223 5.028 12.867 1.00 11.68 H new ATOM 755 N LYS A 48 2.177 6.130 9.888 1.00 10.47 N ATOM 756 CA LYS A 48 2.085 7.269 8.955 1.00 8.82 C ATOM 757 C LYS A 48 1.373 6.914 7.723 1.00 7.68 C ATOM 758 O LYS A 48 1.436 5.850 7.151 1.00 6.47 O ATOM 759 CB LYS A 48 3.384 7.836 8.587 1.00 9.74 C ATOM 760 CG LYS A 48 3.988 8.650 9.760 1.00 14.14 C ATOM 761 CD LYS A 48 5.344 9.180 9.380 1.00 16.32 C ATOM 762 CE LYS A 48 6.129 9.891 10.489 1.00 20.04 C ATOM 763 NZ LYS A 48 5.728 11.283 10.831 1.00 23.92 N ATOM 0 H LYS A 48 2.789 5.392 9.539 1.00 10.47 H new ATOM 0 HA LYS A 48 1.526 8.024 9.508 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.068 7.035 8.306 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.270 8.479 7.714 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.326 9.476 10.018 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.071 8.020 10.645 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.946 8.349 9.013 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.220 9.875 8.549 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.054 9.288 11.394 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.180 9.905 10.201 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.338 11.643 11.593 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.828 11.889 9.992 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.737 11.291 11.148 1.00 23.92 H new ATOM 777 N GLN A 49 0.538 7.808 7.306 1.00 8.89 N ATOM 778 CA GLN A 49 -0.120 7.811 6.021 1.00 7.18 C ATOM 779 C GLN A 49 0.986 7.988 4.878 1.00 8.23 C ATOM 780 O GLN A 49 1.825 8.821 4.944 1.00 9.70 O ATOM 781 CB GLN A 49 -1.285 8.835 5.924 1.00 11.67 C ATOM 782 CG GLN A 49 -2.302 8.533 4.770 1.00 15.82 C ATOM 783 CD GLN A 49 -3.207 9.673 4.466 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.111 10.273 3.391 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.096 10.118 5.399 1.00 20.67 N ATOM 0 H GLN A 49 0.275 8.608 7.881 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.617 6.851 5.879 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.821 8.851 6.873 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.868 9.831 5.776 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.749 8.268 3.869 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.902 7.665 5.043 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.185 9.632 6.291 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.672 10.937 5.205 1.00 20.67 H new ATOM 794 N LEU A 50 0.872 7.106 3.867 1.00 6.51 N ATOM 795 CA LEU A 50 1.695 7.130 2.661 1.00 7.41 C ATOM 796 C LEU A 50 0.888 7.690 1.440 1.00 8.27 C ATOM 797 O LEU A 50 -0.184 7.330 1.066 1.00 8.34 O ATOM 798 CB LEU A 50 2.242 5.769 2.237 1.00 7.13 C ATOM 799 CG LEU A 50 2.775 4.938 3.386 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.229 3.572 2.841 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.960 5.611 4.170 1.00 9.11 C ATOM 0 H LEU A 50 0.191 6.347 3.874 1.00 6.51 H new ATOM 0 HA LEU A 50 2.534 7.771 2.930 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.452 5.211 1.734 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.039 5.919 1.509 1.00 7.13 H new ATOM 0 HG LEU A 50 1.961 4.834 4.103 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.615 2.964 3.659 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.382 3.064 2.380 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.012 3.719 2.097 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.284 4.952 4.976 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.793 5.788 3.489 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.626 6.560 4.589 1.00 9.11 H new ATOM 813 N GLU A 51 1.527 8.673 0.759 1.00 9.43 N ATOM 814 CA GLU A 51 0.898 9.477 -0.311 1.00 11.90 C ATOM 815 C GLU A 51 1.257 8.853 -1.682 1.00 11.49 C ATOM 816 O GLU A 51 2.314 8.270 -1.815 1.00 9.88 O ATOM 817 CB GLU A 51 1.107 11.010 -0.234 1.00 16.56 C ATOM 818 CG GLU A 51 0.430 11.499 1.095 1.00 26.06 C ATOM 819 CD GLU A 51 0.759 12.927 1.380 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.236 13.834 0.667 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.587 13.253 2.264 1.00 32.13 O ATOM 0 H GLU A 51 2.498 8.929 0.940 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.180 9.419 -0.158 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.169 11.255 -0.239 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.662 11.504 -1.098 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.651 11.381 1.019 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.761 10.875 1.925 1.00 26.06 H new ATOM 828 N ASP A 52 0.397 8.938 -2.742 1.00 12.71 N ATOM 829 CA ASP A 52 0.477 8.245 -4.059 1.00 16.56 C ATOM 830 C ASP A 52 1.767 8.469 -4.885 1.00 15.83 C ATOM 831 O ASP A 52 2.370 7.513 -5.384 1.00 17.21 O ATOM 832 CB ASP A 52 -0.721 8.739 -4.896 1.00 21.05 C ATOM 833 CG ASP A 52 -1.972 8.193 -4.212 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.156 6.974 -4.173 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.733 9.074 -3.763 1.00 25.82 O ATOM 0 H ASP A 52 -0.428 9.536 -2.691 1.00 12.71 H new ATOM 0 HA ASP A 52 0.474 7.178 -3.838 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.744 9.828 -4.938 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.652 8.382 -5.924 1.00 21.05 H new ATOM 840 N GLY A 53 2.169 9.699 -5.005 1.00 15.00 N ATOM 841 CA GLY A 53 3.237 10.182 -5.951 1.00 11.77 C ATOM 842 C GLY A 53 4.577 9.972 -5.424 1.00 11.10 C ATOM 843 O GLY A 53 5.555 10.419 -6.028 1.00 11.25 O ATOM 0 H GLY A 53 1.773 10.453 -4.444 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.138 9.662 -6.904 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.090 11.243 -6.151 1.00 11.77 H new ATOM 847 N ARG A 54 4.697 9.240 -4.253 1.00 8.53 N ATOM 848 CA ARG A 54 5.920 8.992 -3.575 1.00 9.05 C ATOM 849 C ARG A 54 6.244 7.529 -3.864 1.00 8.96 C ATOM 850 O ARG A 54 5.364 6.774 -4.246 1.00 11.60 O ATOM 851 CB ARG A 54 5.727 9.097 -2.052 1.00 7.97 C ATOM 852 CG ARG A 54 5.393 10.481 -1.400 1.00 9.62 C ATOM 853 CD ARG A 54 6.399 11.574 -1.790 1.00 12.20 C ATOM 854 NE ARG A 54 6.268 12.776 -0.869 1.00 18.23 N ATOM 855 CZ ARG A 54 7.251 13.252 -0.065 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.541 12.870 -0.242 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.007 14.013 0.975 1.00 23.38 N ATOM 0 H ARG A 54 3.893 8.819 -3.788 1.00 8.53 H new ATOM 0 HA ARG A 54 6.685 9.699 -3.894 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.928 8.408 -1.778 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.640 8.729 -1.583 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.392 10.789 -1.702 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.380 10.374 -0.315 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.413 11.178 -1.737 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.229 11.880 -2.822 1.00 12.20 H new ATOM 0 HE ARG A 54 5.371 13.262 -0.855 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.782 12.217 -0.987 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.270 13.236 0.370 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.047 14.269 1.206 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.777 14.349 1.553 1.00 23.38 H new ATOM 871 N THR A 55 7.540 7.169 -3.793 1.00 9.05 N ATOM 872 CA THR A 55 7.958 5.763 -3.978 1.00 9.03 C ATOM 873 C THR A 55 8.291 5.106 -2.663 1.00 8.15 C ATOM 874 O THR A 55 8.349 5.703 -1.635 1.00 5.91 O ATOM 875 CB THR A 55 9.170 5.586 -4.843 1.00 11.15 C ATOM 876 OG1 THR A 55 10.441 6.183 -4.477 1.00 11.95 O ATOM 877 CG2 THR A 55 8.945 6.214 -6.226 1.00 11.71 C ATOM 0 H THR A 55 8.305 7.819 -3.612 1.00 9.05 H new ATOM 0 HA THR A 55 7.096 5.305 -4.464 1.00 9.03 H new ATOM 0 HB THR A 55 9.261 4.503 -4.760 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.314 7.138 -4.295 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.836 6.075 -6.838 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.094 5.734 -6.709 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.745 7.280 -6.114 1.00 11.71 H new ATOM 885 N LEU A 56 8.426 3.750 -2.699 1.00 6.91 N ATOM 886 CA LEU A 56 8.858 2.881 -1.611 1.00 8.29 C ATOM 887 C LEU A 56 10.199 3.346 -1.026 1.00 8.05 C ATOM 888 O LEU A 56 10.391 3.438 0.209 1.00 10.17 O ATOM 889 CB LEU A 56 8.862 1.377 -1.953 1.00 6.60 C ATOM 890 CG LEU A 56 7.401 0.887 -2.425 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.508 -0.619 -2.661 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.258 1.169 -1.428 1.00 8.64 C ATOM 0 H LEU A 56 8.219 3.222 -3.547 1.00 6.91 H new ATOM 0 HA LEU A 56 8.095 2.981 -0.839 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.587 1.182 -2.743 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.178 0.803 -1.082 1.00 6.60 H new ATOM 0 HG LEU A 56 7.133 1.454 -3.317 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.542 -1.006 -2.984 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.253 -0.814 -3.432 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.805 -1.112 -1.735 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.318 0.801 -1.839 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.464 0.663 -0.485 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.183 2.242 -1.254 1.00 8.64 H new ATOM 904 N SER A 57 11.154 3.742 -1.874 1.00 8.92 N ATOM 905 CA SER A 57 12.458 4.173 -1.379 1.00 9.00 C ATOM 906 C SER A 57 12.541 5.643 -0.974 1.00 9.44 C ATOM 907 O SER A 57 13.564 6.092 -0.472 1.00 10.91 O ATOM 908 CB SER A 57 13.606 3.912 -2.412 1.00 10.32 C ATOM 909 OG SER A 57 13.520 4.655 -3.667 1.00 13.59 O ATOM 0 H SER A 57 11.049 3.772 -2.888 1.00 8.92 H new ATOM 0 HA SER A 57 12.587 3.563 -0.485 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.557 4.151 -1.936 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.624 2.847 -2.644 1.00 10.32 H new ATOM 0 HG SER A 57 14.282 4.422 -4.238 1.00 13.59 H new ATOM 915 N ASP A 58 11.464 6.390 -1.096 1.00 9.11 N ATOM 916 CA ASP A 58 11.365 7.738 -0.562 1.00 7.91 C ATOM 917 C ASP A 58 10.744 7.570 0.859 1.00 9.12 C ATOM 918 O ASP A 58 10.772 8.562 1.596 1.00 8.61 O ATOM 919 CB ASP A 58 10.346 8.573 -1.222 1.00 8.41 C ATOM 920 CG ASP A 58 10.721 8.916 -2.681 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.848 9.281 -2.867 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.822 8.799 -3.581 1.00 11.70 O ATOM 0 H ASP A 58 10.620 6.077 -1.575 1.00 9.11 H new ATOM 0 HA ASP A 58 12.352 8.191 -0.654 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.389 8.052 -1.209 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.215 9.496 -0.657 1.00 8.41 H new ATOM 927 N TYR A 59 10.254 6.406 1.295 1.00 7.97 N ATOM 928 CA TYR A 59 9.917 6.088 2.686 1.00 8.45 C ATOM 929 C TYR A 59 10.921 5.172 3.367 1.00 10.98 C ATOM 930 O TYR A 59 10.725 4.617 4.451 1.00 12.95 O ATOM 931 CB TYR A 59 8.513 5.372 2.722 1.00 7.94 C ATOM 932 CG TYR A 59 7.455 6.393 2.510 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.236 7.413 3.475 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.560 6.328 1.425 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.261 8.385 3.284 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.517 7.220 1.242 1.00 6.52 C ATOM 937 CZ TYR A 59 5.405 8.274 2.182 1.00 6.76 C ATOM 938 OH TYR A 59 4.456 9.243 1.906 1.00 7.63 O ATOM 0 H TYR A 59 10.074 5.627 0.662 1.00 7.97 H new ATOM 0 HA TYR A 59 9.917 7.035 3.225 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.459 4.605 1.949 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.368 4.870 3.679 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.837 7.433 4.372 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.694 5.541 0.697 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.166 9.211 3.973 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.822 7.117 0.422 1.00 6.52 H new ATOM 0 HH TYR A 59 4.776 10.114 2.221 1.00 7.63 H new ATOM 948 N ASN A 60 11.970 4.852 2.557 1.00 12.38 N ATOM 949 CA ASN A 60 12.981 3.831 2.768 1.00 13.94 C ATOM 950 C ASN A 60 12.347 2.486 3.146 1.00 14.16 C ATOM 951 O ASN A 60 12.854 1.812 4.043 1.00 14.26 O ATOM 952 CB ASN A 60 13.947 4.290 3.882 1.00 19.23 C ATOM 953 CG ASN A 60 14.560 5.661 3.561 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.955 5.899 2.436 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.591 6.590 4.584 1.00 24.09 N ATOM 0 H ASN A 60 12.122 5.351 1.681 1.00 12.38 H new ATOM 0 HA ASN A 60 13.529 3.691 1.836 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.413 4.342 4.831 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.742 3.554 4.003 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.958 7.526 4.412 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.247 6.339 5.511 1.00 24.09 H new ATOM 962 N ILE A 61 11.280 1.997 2.441 1.00 11.08 N ATOM 963 CA ILE A 61 10.692 0.695 2.698 1.00 11.78 C ATOM 964 C ILE A 61 11.577 -0.327 2.123 1.00 13.74 C ATOM 965 O ILE A 61 11.871 -0.203 0.939 1.00 14.60 O ATOM 966 CB ILE A 61 9.253 0.611 2.154 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.274 1.615 2.864 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.750 -0.817 2.018 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.930 1.753 2.106 1.00 11.42 C ATOM 0 H ILE A 61 10.824 2.512 1.688 1.00 11.08 H new ATOM 0 HA ILE A 61 10.606 0.524 3.771 1.00 11.78 H new ATOM 0 HB ILE A 61 9.281 0.966 1.124 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.082 1.275 3.882 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.750 2.593 2.939 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.731 -0.809 1.630 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.395 -1.366 1.332 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.763 -1.302 2.994 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.286 2.457 2.633 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.118 2.119 1.096 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.440 0.781 2.054 1.00 11.42 H new ATOM 981 N GLN A 62 11.939 -1.377 2.893 1.00 13.97 N ATOM 982 CA GLN A 62 12.861 -2.401 2.436 1.00 15.52 C ATOM 983 C GLN A 62 12.116 -3.668 2.199 1.00 13.94 C ATOM 984 O GLN A 62 10.954 -3.855 2.476 1.00 12.15 O ATOM 985 CB GLN A 62 14.027 -2.666 3.407 1.00 19.53 C ATOM 986 CG GLN A 62 14.825 -1.350 3.726 1.00 26.38 C ATOM 987 CD GLN A 62 16.012 -1.677 4.614 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.948 -2.386 5.650 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.145 -1.057 4.231 1.00 32.71 N ATOM 0 H GLN A 62 11.594 -1.524 3.841 1.00 13.97 H new ATOM 0 HA GLN A 62 13.305 -2.028 1.513 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.640 -3.091 4.333 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.701 -3.405 2.974 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.167 -0.887 2.801 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.175 -0.629 4.222 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.155 -0.490 3.383 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.993 -1.154 4.789 1.00 32.71 H new ATOM 998 N LYS A 63 12.835 -4.654 1.703 1.00 11.73 N ATOM 999 CA LYS A 63 12.401 -6.067 1.616 1.00 11.97 C ATOM 1000 C LYS A 63 11.988 -6.692 2.975 1.00 10.41 C ATOM 1001 O LYS A 63 12.545 -6.368 4.044 1.00 9.59 O ATOM 1002 CB LYS A 63 13.448 -6.971 0.879 1.00 13.73 C ATOM 1003 CG LYS A 63 14.700 -7.289 1.741 1.00 16.98 C ATOM 1004 CD LYS A 63 15.788 -8.032 0.902 1.00 20.19 C ATOM 1005 CE LYS A 63 16.889 -8.646 1.739 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.863 -9.217 0.829 1.00 25.97 N ATOM 0 H LYS A 63 13.773 -4.507 1.332 1.00 11.73 H new ATOM 0 HA LYS A 63 11.495 -6.034 1.011 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.969 -7.906 0.588 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.764 -6.475 -0.039 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.114 -6.364 2.141 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.411 -7.904 2.594 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.309 -8.816 0.316 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.230 -7.331 0.194 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.354 -7.892 2.374 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.486 -9.414 2.399 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.636 -9.649 1.374 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.406 -9.943 0.242 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.247 -8.469 0.217 1.00 25.97 H new ATOM 1020 N GLU A 64 10.939 -7.565 2.947 1.00 10.04 N ATOM 1021 CA GLU A 64 10.451 -8.197 4.117 1.00 10.94 C ATOM 1022 C GLU A 64 9.829 -7.360 5.228 1.00 9.74 C ATOM 1023 O GLU A 64 10.168 -7.431 6.387 1.00 9.42 O ATOM 1024 CB GLU A 64 11.416 -9.243 4.652 1.00 18.31 C ATOM 1025 CG GLU A 64 11.875 -10.315 3.662 1.00 24.16 C ATOM 1026 CD GLU A 64 12.864 -11.308 4.223 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.454 -12.207 5.044 1.00 32.61 O ATOM 1028 OE2 GLU A 64 14.030 -11.324 3.758 1.00 31.72 O ATOM 0 H GLU A 64 10.439 -7.821 2.095 1.00 10.04 H new ATOM 0 HA GLU A 64 9.558 -8.678 3.718 1.00 10.94 H new ATOM 0 HB2 GLU A 64 12.299 -8.730 5.033 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.945 -9.740 5.500 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.000 -10.857 3.303 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.323 -9.825 2.798 1.00 24.16 H new ATOM 1035 N SER A 65 8.882 -6.473 4.900 1.00 6.85 N ATOM 1036 CA SER A 65 8.433 -5.432 5.764 1.00 6.90 C ATOM 1037 C SER A 65 6.960 -5.470 5.811 1.00 4.72 C ATOM 1038 O SER A 65 6.305 -5.961 4.889 1.00 3.91 O ATOM 1039 CB SER A 65 8.860 -4.138 5.081 1.00 7.28 C ATOM 1040 OG SER A 65 8.729 -3.058 5.967 1.00 10.56 O ATOM 0 H SER A 65 8.409 -6.480 3.996 1.00 6.85 H new ATOM 0 HA SER A 65 8.832 -5.524 6.774 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.894 -4.219 4.745 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.249 -3.967 4.195 1.00 7.28 H new ATOM 0 HG SER A 65 9.007 -2.232 5.519 1.00 10.56 H new ATOM 1046 N THR A 66 6.340 -4.881 6.887 1.00 4.48 N ATOM 1047 CA THR A 66 4.956 -4.928 7.261 1.00 3.80 C ATOM 1048 C THR A 66 4.394 -3.534 6.997 1.00 4.60 C ATOM 1049 O THR A 66 4.705 -2.542 7.612 1.00 5.33 O ATOM 1050 CB THR A 66 4.690 -5.121 8.762 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.334 -6.358 9.097 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.206 -5.315 8.995 1.00 3.40 C ATOM 0 H THR A 66 6.879 -4.321 7.548 1.00 4.48 H new ATOM 0 HA THR A 66 4.525 -5.763 6.708 1.00 3.80 H new ATOM 0 HB THR A 66 5.042 -4.269 9.343 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.206 -6.546 10.050 1.00 2.15 H new ATOM 0 HG21 THR A 66 3.020 -5.452 10.060 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.664 -4.438 8.642 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.864 -6.196 8.451 1.00 3.40 H new ATOM 1060 N LEU A 67 3.427 -3.519 6.054 1.00 4.17 N ATOM 1061 CA LEU A 67 2.631 -2.433 5.522 1.00 3.85 C ATOM 1062 C LEU A 67 1.185 -2.651 5.850 1.00 3.80 C ATOM 1063 O LEU A 67 0.672 -3.779 5.949 1.00 5.54 O ATOM 1064 CB LEU A 67 2.720 -2.476 3.966 1.00 7.18 C ATOM 1065 CG LEU A 67 4.008 -1.851 3.274 1.00 9.67 C ATOM 1066 CD1 LEU A 67 5.349 -2.687 3.517 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.732 -1.610 1.788 1.00 11.66 C ATOM 0 H LEU A 67 3.166 -4.394 5.600 1.00 4.17 H new ATOM 0 HA LEU A 67 2.995 -1.495 5.940 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.647 -3.519 3.656 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.845 -1.963 3.567 1.00 7.18 H new ATOM 0 HG LEU A 67 4.199 -0.894 3.758 1.00 9.67 H new ATOM 0 HD11 LEU A 67 6.181 -2.195 3.013 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.554 -2.743 4.586 1.00 8.12 H new ATOM 0 HD13 LEU A 67 5.227 -3.694 3.118 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.617 -1.182 1.318 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.487 -2.556 1.305 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.895 -0.920 1.681 1.00 11.66 H new ATOM 1079 N HIS A 68 0.358 -1.557 6.112 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.066 -1.653 6.403 1.00 4.17 C ATOM 1081 C HIS A 68 -1.864 -0.851 5.395 1.00 5.32 C ATOM 1082 O HIS A 68 -1.374 0.006 4.661 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.346 -1.078 7.750 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.880 -1.965 8.917 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.150 -1.665 9.783 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.382 -3.159 9.407 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.299 -2.735 10.634 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.606 -3.611 10.476 1.00 16.30 N ATOM 0 H HIS A 68 0.703 -0.597 6.117 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.348 -2.705 6.362 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.858 -0.107 7.828 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.418 -0.905 7.844 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.251 -3.668 9.017 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.097 -2.820 11.356 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.738 -4.466 11.017 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.159 -1.210 5.219 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.079 -0.784 4.203 1.00 3.97 C ATOM 1098 C LEU A 69 -5.388 -0.480 4.908 1.00 5.07 C ATOM 1099 O LEU A 69 -5.988 -1.331 5.601 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.320 -1.914 3.261 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.389 -1.791 2.176 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.032 -0.609 1.213 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.639 -3.157 1.456 1.00 9.96 C ATOM 0 H LEU A 69 -3.601 -1.869 5.860 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.693 0.077 3.658 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.375 -2.127 2.762 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.567 -2.789 3.862 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.347 -1.543 2.632 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.797 -0.525 0.441 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.985 0.321 1.780 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.065 -0.799 0.747 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.405 -3.030 0.691 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.714 -3.497 0.990 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.972 -3.897 2.184 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.884 0.754 4.750 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.204 1.089 5.320 1.00 6.26 C ATOM 1117 C VAL A 70 -8.280 1.431 4.253 1.00 9.22 C ATOM 1118 O VAL A 70 -7.965 2.172 3.307 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.170 2.112 6.487 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.275 1.600 7.540 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.725 3.472 6.053 1.00 8.54 C ATOM 0 H VAL A 70 -5.417 1.513 4.254 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.524 0.154 5.780 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.187 2.224 6.864 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.242 2.310 8.366 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.648 0.641 7.900 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.272 1.470 7.133 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.721 4.144 6.911 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.720 3.410 5.636 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.409 3.854 5.296 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.462 0.807 4.467 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.383 0.735 3.369 1.00 16.06 C ATOM 1133 C LEU A 71 -11.578 1.647 3.637 1.00 18.09 C ATOM 1134 O LEU A 71 -12.248 1.472 4.667 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.825 -0.760 3.095 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.633 -1.649 2.635 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.004 -3.110 2.583 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.098 -1.099 1.318 1.00 19.57 C ATOM 0 H LEU A 71 -9.765 0.378 5.342 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.888 1.085 2.464 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.261 -1.180 4.001 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.602 -0.773 2.331 1.00 17.10 H new ATOM 0 HG LEU A 71 -8.829 -1.604 3.369 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.142 -3.693 2.257 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.313 -3.442 3.574 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -10.825 -3.252 1.880 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.261 -1.711 0.981 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.888 -1.120 0.567 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.761 -0.072 1.462 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.882 2.594 2.782 1.00 21.47 N ATOM 1151 CA ARG A 72 -13.003 3.519 2.888 1.00 25.83 C ATOM 1152 C ARG A 72 -13.838 3.497 1.616 1.00 27.74 C ATOM 1153 O ARG A 72 -13.432 2.981 0.577 1.00 30.65 O ATOM 1154 CB ARG A 72 -12.662 4.981 3.319 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.929 5.814 2.303 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.413 5.638 2.184 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.808 6.782 1.405 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.820 8.118 1.682 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.998 8.635 2.861 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.624 8.943 0.647 1.00 35.02 N ATOM 0 H ARG A 72 -11.326 2.755 1.942 1.00 21.47 H new ATOM 0 HA ARG A 72 -13.585 3.139 3.727 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -13.592 5.490 3.574 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.061 4.940 4.228 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.366 5.609 1.326 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.126 6.862 2.527 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.967 5.591 3.178 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.188 4.694 1.688 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.320 6.518 0.549 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.143 8.028 3.668 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.992 9.648 2.980 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.476 8.562 -0.288 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.622 9.953 0.793 1.00 35.02 H new ATOM 1174 N LEU A 73 -15.049 4.116 1.586 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.911 4.251 0.485 1.00 30.76 C ATOM 1176 C LEU A 73 -15.240 5.091 -0.616 1.00 32.18 C ATOM 1177 O LEU A 73 -14.399 5.941 -0.357 1.00 32.31 O ATOM 1178 CB LEU A 73 -17.288 4.844 0.971 1.00 30.53 C ATOM 1179 CG LEU A 73 -18.198 3.865 1.694 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -19.438 4.648 2.140 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -18.766 2.748 0.811 1.00 29.11 C ATOM 0 H LEU A 73 -15.436 4.553 2.423 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.118 3.277 0.041 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -17.088 5.686 1.634 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.821 5.238 0.106 1.00 30.53 H new ATOM 0 HG LEU A 73 -17.594 3.421 2.485 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -20.121 3.980 2.665 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -19.137 5.457 2.806 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -19.939 5.065 1.266 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -19.403 2.098 1.411 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -19.352 3.186 0.003 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -17.947 2.165 0.390 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.570 4.710 -1.879 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.006 5.318 -3.096 1.00 35.33 C ATOM 1195 C ARG A 74 -15.185 6.862 -3.165 1.00 36.22 C ATOM 1196 O ARG A 74 -14.202 7.561 -3.490 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.448 4.489 -4.324 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.734 4.815 -5.643 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.136 3.869 -6.806 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.362 4.421 -8.011 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.909 3.693 -9.002 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.135 2.389 -9.066 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.058 4.303 -9.832 1.00 41.93 N ATOM 0 H ARG A 74 -16.240 3.966 -2.073 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.918 5.258 -3.079 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -15.294 3.433 -4.101 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.519 4.631 -4.468 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -14.959 5.843 -5.926 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -13.656 4.755 -5.490 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.862 2.836 -6.594 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.212 3.884 -6.980 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.188 5.426 -8.043 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -14.673 1.928 -8.332 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.771 1.846 -9.849 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -12.800 5.277 -9.672 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.667 3.795 -10.625 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.336 7.497 -2.846 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.434 8.923 -2.772 1.00 36.07 C ATOM 1219 C GLY A 75 -15.507 9.552 -1.731 1.00 36.16 C ATOM 1220 O GLY A 75 -15.480 9.114 -0.542 1.00 36.26 O ATOM 0 H GLY A 75 -17.208 7.010 -2.637 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.205 9.345 -3.751 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.464 9.196 -2.540 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.717 10.583 -2.068 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.606 10.988 -1.180 1.00 36.19 C ATOM 1226 C GLY A 76 -12.940 12.305 -1.633 1.00 36.20 C ATOM 1227 O GLY A 76 -12.149 12.864 -0.859 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.293 12.731 -2.786 1.00 0.00 O ATOM 0 H GLY A 76 -14.817 11.138 -2.918 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.981 11.105 -0.163 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.858 10.196 -1.154 1.00 36.19 H new TER 1232 GLY A 76