USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 367 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 23 MET CE :methyl 163:sc= -0.0309 (180deg=0) USER MOD Set 1.2: A 27 GLN :FLIP amide:sc= -0.0437 F(o=-1.1,f=-0.075) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 32 THR OG1 : rot -71:sc= 1.22 USER MOD Single : A 35 GLN : amide:sc= -2.43 K(o=-2.4,f=-3.4!) USER MOD Single : A 38 SER OG : rot -65:sc= 0.777 USER MOD Single : A 41 HIS : no HD1:sc= -0.28 X(o=-0.28,f=-0.32) USER MOD Single : A 45 LYS NZ :NH3+ -166:sc= -0.0297 (180deg=-0.231) USER MOD Single : A 47 SER OG : rot -78:sc= 0.564 USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.638 X(o=-0.64,f=-0.25) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -79:sc= 1.01 USER MOD Single : A 103 GLN : amide:sc= -0.0767 K(o=-0.077,f=-2.6!) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 23 0.798 -2.417 -1.648 1.00 0.00 N ATOM 19 CA MET A 23 0.270 -3.503 -2.508 1.00 0.00 C ATOM 20 C MET A 23 -0.589 -2.954 -3.663 1.00 0.00 C ATOM 21 O MET A 23 -0.340 -3.289 -4.808 1.00 0.00 O ATOM 22 CB MET A 23 -0.557 -4.503 -1.652 1.00 0.00 C ATOM 23 CG MET A 23 -1.072 -5.749 -2.403 1.00 0.00 C ATOM 24 SD MET A 23 0.265 -6.834 -2.961 1.00 0.00 S ATOM 25 CE MET A 23 -0.645 -8.176 -3.730 1.00 0.00 C ATOM 0 HA MET A 23 1.121 -4.020 -2.950 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.058 -4.833 -0.814 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.412 -3.974 -1.231 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.741 -6.310 -1.750 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.659 -5.431 -3.264 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.025 -8.750 -4.370 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.056 -8.827 -2.958 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.458 -7.767 -4.330 1.00 0.00 H new ATOM 35 N LEU A 24 -1.578 -2.096 -3.331 1.00 0.00 N ATOM 36 CA LEU A 24 -2.487 -1.445 -4.316 1.00 0.00 C ATOM 37 C LEU A 24 -1.720 -0.621 -5.387 1.00 0.00 C ATOM 38 O LEU A 24 -2.141 -0.580 -6.550 1.00 0.00 O ATOM 39 CB LEU A 24 -3.554 -0.539 -3.612 1.00 0.00 C ATOM 40 CG LEU A 24 -3.032 0.722 -2.835 1.00 0.00 C ATOM 41 CD1 LEU A 24 -4.165 1.718 -2.541 1.00 0.00 C ATOM 42 CD2 LEU A 24 -2.299 0.346 -1.529 1.00 0.00 C ATOM 0 H LEU A 24 -1.774 -1.830 -2.366 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.000 -2.260 -4.827 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.260 -0.199 -4.370 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.113 -1.159 -2.911 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.310 1.206 -3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.764 2.577 -2.002 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.608 2.053 -3.479 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.928 1.232 -1.933 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.958 1.253 -1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.980 -0.196 -0.873 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.441 -0.285 -1.762 1.00 0.00 H new ATOM 54 N LEU A 25 -0.601 0.026 -4.988 1.00 0.00 N ATOM 55 CA LEU A 25 0.232 0.829 -5.916 1.00 0.00 C ATOM 56 C LEU A 25 0.933 -0.096 -6.919 1.00 0.00 C ATOM 57 O LEU A 25 0.918 0.163 -8.121 1.00 0.00 O ATOM 58 CB LEU A 25 1.295 1.692 -5.168 1.00 0.00 C ATOM 59 CG LEU A 25 0.806 3.012 -4.477 1.00 0.00 C ATOM 60 CD1 LEU A 25 0.050 3.922 -5.464 1.00 0.00 C ATOM 61 CD2 LEU A 25 -0.023 2.747 -3.212 1.00 0.00 C ATOM 0 H LEU A 25 -0.253 0.008 -4.029 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.436 1.514 -6.439 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.759 1.066 -4.406 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.075 1.956 -5.882 1.00 0.00 H new ATOM 0 HG LEU A 25 1.703 3.541 -4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.274 4.827 -4.950 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.709 4.190 -6.290 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.821 3.394 -5.852 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.335 3.696 -2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.904 2.160 -3.471 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.580 2.197 -2.490 1.00 0.00 H new ATOM 73 N ASN A 26 1.517 -1.179 -6.387 1.00 0.00 N ATOM 74 CA ASN A 26 2.303 -2.151 -7.177 1.00 0.00 C ATOM 75 C ASN A 26 1.385 -2.953 -8.112 1.00 0.00 C ATOM 76 O ASN A 26 1.741 -3.219 -9.265 1.00 0.00 O ATOM 77 CB ASN A 26 3.091 -3.105 -6.239 1.00 0.00 C ATOM 78 CG ASN A 26 4.076 -2.391 -5.299 1.00 0.00 C ATOM 79 OD1 ASN A 26 4.594 -1.316 -5.610 1.00 0.00 O ATOM 80 ND2 ASN A 26 4.354 -2.992 -4.149 1.00 0.00 N ATOM 0 H ASN A 26 1.460 -1.410 -5.395 1.00 0.00 H new ATOM 0 HA ASN A 26 3.019 -1.599 -7.787 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.381 -3.675 -5.639 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.642 -3.822 -6.848 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.011 -2.565 -3.496 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.910 -3.881 -3.918 1.00 0.00 H new ATOM 87 N GLN A 27 0.199 -3.299 -7.593 1.00 0.00 N ATOM 88 CA GLN A 27 -0.838 -4.038 -8.321 1.00 0.00 C ATOM 89 C GLN A 27 -1.324 -3.233 -9.535 1.00 0.00 C ATOM 90 O GLN A 27 -1.301 -3.744 -10.662 1.00 0.00 O ATOM 91 CB GLN A 27 -2.021 -4.374 -7.365 1.00 0.00 C ATOM 92 CG GLN A 27 -1.873 -5.677 -6.554 1.00 0.00 C ATOM 93 CD GLN A 27 -2.066 -6.947 -7.392 1.00 0.00 C ATOM 94 OE1 GLN A 27 -2.962 -6.896 -8.381 1.00 0.00 O flip ATOM 95 NE2 GLN A 27 -1.450 -7.981 -7.129 1.00 0.00 N flip ATOM 0 H GLN A 27 -0.070 -3.068 -6.637 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.414 -4.972 -8.688 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.148 -3.546 -6.668 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.935 -4.436 -7.955 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.884 -5.700 -6.097 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.600 -5.674 -5.741 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.771 -7.991 -6.368 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.619 -8.827 -7.673 1.00 0.00 H new ATOM 104 N LEU A 28 -1.737 -1.961 -9.288 1.00 0.00 N ATOM 105 CA LEU A 28 -2.207 -1.057 -10.353 1.00 0.00 C ATOM 106 C LEU A 28 -1.115 -0.872 -11.417 1.00 0.00 C ATOM 107 O LEU A 28 -1.378 -1.016 -12.604 1.00 0.00 O ATOM 108 CB LEU A 28 -2.607 0.328 -9.785 1.00 0.00 C ATOM 109 CG LEU A 28 -3.398 1.217 -10.791 1.00 0.00 C ATOM 110 CD1 LEU A 28 -4.802 0.659 -11.020 1.00 0.00 C ATOM 111 CD2 LEU A 28 -3.450 2.686 -10.374 1.00 0.00 C ATOM 0 H LEU A 28 -1.751 -1.546 -8.357 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.087 -1.514 -10.805 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.212 0.182 -8.890 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.706 0.858 -9.477 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.852 1.185 -11.734 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.336 1.296 -11.726 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.731 -0.351 -11.424 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.342 0.634 -10.074 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.014 3.254 -11.114 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.937 2.771 -9.402 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.436 3.082 -10.308 1.00 0.00 H new ATOM 123 N ARG A 29 0.111 -0.592 -10.935 1.00 0.00 N ATOM 124 CA ARG A 29 1.315 -0.384 -11.765 1.00 0.00 C ATOM 125 C ARG A 29 1.538 -1.556 -12.733 1.00 0.00 C ATOM 126 O ARG A 29 1.872 -1.358 -13.906 1.00 0.00 O ATOM 127 CB ARG A 29 2.542 -0.245 -10.827 1.00 0.00 C ATOM 128 CG ARG A 29 3.876 0.070 -11.522 1.00 0.00 C ATOM 129 CD ARG A 29 5.059 0.099 -10.541 1.00 0.00 C ATOM 130 NE ARG A 29 5.303 -1.218 -9.914 1.00 0.00 N ATOM 131 CZ ARG A 29 6.009 -2.222 -10.470 1.00 0.00 C ATOM 132 NH1 ARG A 29 6.467 -2.138 -11.711 1.00 0.00 N ATOM 133 NH2 ARG A 29 6.214 -3.332 -9.792 1.00 0.00 N ATOM 0 H ARG A 29 0.297 -0.502 -9.936 1.00 0.00 H new ATOM 0 HA ARG A 29 1.180 0.519 -12.360 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.335 0.543 -10.102 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.655 -1.173 -10.266 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.066 -0.677 -12.293 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.801 1.034 -12.024 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.957 0.419 -11.069 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.865 0.838 -9.764 1.00 0.00 H new ATOM 0 HE ARG A 29 4.906 -1.379 -8.988 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.287 -1.301 -12.265 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.999 -2.910 -12.112 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.839 -3.430 -8.849 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.748 -4.094 -10.210 1.00 0.00 H new ATOM 147 N GLU A 30 1.336 -2.772 -12.200 1.00 0.00 N ATOM 148 CA GLU A 30 1.502 -4.034 -12.931 1.00 0.00 C ATOM 149 C GLU A 30 0.462 -4.160 -14.060 1.00 0.00 C ATOM 150 O GLU A 30 0.807 -4.487 -15.199 1.00 0.00 O ATOM 151 CB GLU A 30 1.374 -5.211 -11.929 1.00 0.00 C ATOM 152 CG GLU A 30 1.562 -6.618 -12.528 1.00 0.00 C ATOM 153 CD GLU A 30 1.404 -7.737 -11.481 1.00 0.00 C ATOM 154 OE1 GLU A 30 2.247 -7.809 -10.556 1.00 0.00 O ATOM 155 OE2 GLU A 30 0.439 -8.531 -11.565 1.00 0.00 O ATOM 0 H GLU A 30 1.047 -2.905 -11.231 1.00 0.00 H new ATOM 0 HA GLU A 30 2.488 -4.056 -13.396 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.109 -5.072 -11.137 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.390 -5.163 -11.463 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.835 -6.768 -13.327 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.551 -6.686 -12.980 1.00 0.00 H new ATOM 162 N ILE A 31 -0.812 -3.861 -13.732 1.00 0.00 N ATOM 163 CA ILE A 31 -1.965 -4.098 -14.642 1.00 0.00 C ATOM 164 C ILE A 31 -2.374 -2.845 -15.463 1.00 0.00 C ATOM 165 O ILE A 31 -3.356 -2.894 -16.214 1.00 0.00 O ATOM 166 CB ILE A 31 -3.188 -4.671 -13.830 1.00 0.00 C ATOM 167 CG1 ILE A 31 -3.670 -3.666 -12.733 1.00 0.00 C ATOM 168 CG2 ILE A 31 -2.825 -6.042 -13.209 1.00 0.00 C ATOM 169 CD1 ILE A 31 -4.678 -4.217 -11.722 1.00 0.00 C ATOM 0 H ILE A 31 -1.075 -3.451 -12.836 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.641 -4.837 -15.375 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.017 -4.813 -14.523 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.797 -3.306 -12.188 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.115 -2.803 -13.228 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.679 -6.426 -12.651 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.565 -6.743 -14.002 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.976 -5.923 -12.536 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.942 -3.436 -11.009 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.574 -4.549 -12.246 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.236 -5.059 -11.190 1.00 0.00 H new ATOM 181 N THR A 32 -1.633 -1.727 -15.305 1.00 0.00 N ATOM 182 CA THR A 32 -1.770 -0.530 -16.183 1.00 0.00 C ATOM 183 C THR A 32 -0.525 -0.388 -17.067 1.00 0.00 C ATOM 184 O THR A 32 -0.620 -0.064 -18.260 1.00 0.00 O ATOM 185 CB THR A 32 -1.964 0.800 -15.367 1.00 0.00 C ATOM 186 OG1 THR A 32 -0.859 1.000 -14.457 1.00 0.00 O ATOM 187 CG2 THR A 32 -3.290 0.804 -14.592 1.00 0.00 C ATOM 0 H THR A 32 -0.928 -1.622 -14.575 1.00 0.00 H new ATOM 0 HA THR A 32 -2.662 -0.685 -16.790 1.00 0.00 H new ATOM 0 HB THR A 32 -1.993 1.621 -16.084 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.911 0.344 -13.730 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.387 1.740 -14.041 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.120 0.707 -15.291 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.305 -0.032 -13.893 1.00 0.00 H new ATOM 195 N GLY A 33 0.645 -0.621 -16.450 1.00 0.00 N ATOM 196 CA GLY A 33 1.950 -0.455 -17.104 1.00 0.00 C ATOM 197 C GLY A 33 2.556 0.912 -16.812 1.00 0.00 C ATOM 198 O GLY A 33 3.591 1.278 -17.379 1.00 0.00 O ATOM 0 H GLY A 33 0.711 -0.931 -15.480 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.630 -1.235 -16.762 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.836 -0.580 -18.181 1.00 0.00 H new ATOM 202 N ILE A 34 1.895 1.662 -15.908 1.00 0.00 N ATOM 203 CA ILE A 34 2.300 3.013 -15.509 1.00 0.00 C ATOM 204 C ILE A 34 3.141 2.933 -14.224 1.00 0.00 C ATOM 205 O ILE A 34 2.625 2.593 -13.156 1.00 0.00 O ATOM 206 CB ILE A 34 1.036 3.930 -15.298 1.00 0.00 C ATOM 207 CG1 ILE A 34 0.200 4.018 -16.616 1.00 0.00 C ATOM 208 CG2 ILE A 34 1.428 5.341 -14.793 1.00 0.00 C ATOM 209 CD1 ILE A 34 -1.107 4.775 -16.483 1.00 0.00 C ATOM 0 H ILE A 34 1.054 1.336 -15.431 1.00 0.00 H new ATOM 0 HA ILE A 34 2.903 3.458 -16.300 1.00 0.00 H new ATOM 0 HB ILE A 34 0.418 3.473 -14.525 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.806 4.498 -17.384 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.014 3.007 -16.964 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.529 5.943 -14.660 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.951 5.254 -13.841 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.081 5.820 -15.523 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.620 4.786 -17.444 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.737 4.285 -15.741 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.904 5.799 -16.168 1.00 0.00 H new ATOM 221 N GLN A 35 4.448 3.217 -14.360 1.00 0.00 N ATOM 222 CA GLN A 35 5.410 3.237 -13.235 1.00 0.00 C ATOM 223 C GLN A 35 5.268 4.531 -12.405 1.00 0.00 C ATOM 224 O GLN A 35 5.729 4.594 -11.261 1.00 0.00 O ATOM 225 CB GLN A 35 6.856 3.105 -13.786 1.00 0.00 C ATOM 226 CG GLN A 35 7.112 1.813 -14.596 1.00 0.00 C ATOM 227 CD GLN A 35 7.148 0.527 -13.764 1.00 0.00 C ATOM 228 OE1 GLN A 35 6.706 -0.532 -14.213 1.00 0.00 O ATOM 229 NE2 GLN A 35 7.733 0.583 -12.575 1.00 0.00 N ATOM 0 H GLN A 35 4.874 3.441 -15.259 1.00 0.00 H new ATOM 0 HA GLN A 35 5.194 2.395 -12.578 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.071 3.966 -14.419 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.555 3.141 -12.951 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.335 1.717 -15.354 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.061 1.914 -15.123 1.00 0.00 H new ATOM 0 HE21 GLN A 35 8.091 1.471 -12.224 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.825 -0.262 -12.011 1.00 0.00 H new ATOM 238 N ASP A 36 4.616 5.542 -13.015 1.00 0.00 N ATOM 239 CA ASP A 36 4.415 6.885 -12.443 1.00 0.00 C ATOM 240 C ASP A 36 3.512 6.797 -11.190 1.00 0.00 C ATOM 241 O ASP A 36 2.300 6.576 -11.336 1.00 0.00 O ATOM 242 CB ASP A 36 3.766 7.822 -13.510 1.00 0.00 C ATOM 243 CG ASP A 36 4.530 7.848 -14.846 1.00 0.00 C ATOM 244 OD1 ASP A 36 4.477 6.843 -15.588 1.00 0.00 O ATOM 245 OD2 ASP A 36 5.179 8.865 -15.167 1.00 0.00 O ATOM 0 H ASP A 36 4.205 5.442 -13.943 1.00 0.00 H new ATOM 0 HA ASP A 36 5.381 7.297 -12.150 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.741 7.498 -13.692 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.714 8.835 -13.110 1.00 0.00 H new ATOM 250 N PRO A 37 4.078 6.989 -9.943 1.00 0.00 N ATOM 251 CA PRO A 37 3.347 6.748 -8.676 1.00 0.00 C ATOM 252 C PRO A 37 2.210 7.766 -8.451 1.00 0.00 C ATOM 253 O PRO A 37 1.219 7.445 -7.791 1.00 0.00 O ATOM 254 CB PRO A 37 4.452 6.856 -7.591 1.00 0.00 C ATOM 255 CG PRO A 37 5.452 7.803 -8.187 1.00 0.00 C ATOM 256 CD PRO A 37 5.450 7.505 -9.680 1.00 0.00 C ATOM 0 HA PRO A 37 2.841 5.783 -8.665 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.053 7.236 -6.651 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.899 5.885 -7.378 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.176 8.839 -7.993 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.442 7.651 -7.757 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.659 8.400 -10.266 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.210 6.769 -9.941 1.00 0.00 H new ATOM 264 N SER A 38 2.356 8.978 -9.033 1.00 0.00 N ATOM 265 CA SER A 38 1.348 10.039 -8.934 1.00 0.00 C ATOM 266 C SER A 38 0.039 9.576 -9.584 1.00 0.00 C ATOM 267 O SER A 38 -1.018 9.660 -8.966 1.00 0.00 O ATOM 268 CB SER A 38 1.881 11.336 -9.589 1.00 0.00 C ATOM 269 OG SER A 38 1.044 12.443 -9.333 1.00 0.00 O ATOM 0 H SER A 38 3.176 9.240 -9.581 1.00 0.00 H new ATOM 0 HA SER A 38 1.144 10.254 -7.885 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.883 11.545 -9.214 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.967 11.189 -10.666 1.00 0.00 H new ATOM 0 HG SER A 38 0.177 12.305 -9.768 1.00 0.00 H new ATOM 275 N PHE A 39 0.158 9.015 -10.810 1.00 0.00 N ATOM 276 CA PHE A 39 -0.978 8.447 -11.569 1.00 0.00 C ATOM 277 C PHE A 39 -1.682 7.339 -10.780 1.00 0.00 C ATOM 278 O PHE A 39 -2.901 7.204 -10.861 1.00 0.00 O ATOM 279 CB PHE A 39 -0.499 7.882 -12.937 1.00 0.00 C ATOM 280 CG PHE A 39 -0.351 8.931 -14.039 1.00 0.00 C ATOM 281 CD1 PHE A 39 0.444 10.062 -13.855 1.00 0.00 C ATOM 282 CD2 PHE A 39 -1.026 8.788 -15.260 1.00 0.00 C ATOM 283 CE1 PHE A 39 0.561 11.017 -14.851 1.00 0.00 C ATOM 284 CE2 PHE A 39 -0.909 9.746 -16.252 1.00 0.00 C ATOM 285 CZ PHE A 39 -0.109 10.855 -16.048 1.00 0.00 C ATOM 0 H PHE A 39 1.049 8.944 -11.301 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.688 9.256 -11.740 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.461 7.385 -12.795 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.206 7.121 -13.269 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.975 10.195 -12.924 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.645 7.919 -15.428 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.177 11.890 -14.692 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.442 9.627 -17.184 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.008 11.597 -16.827 1.00 0.00 H new ATOM 295 N LEU A 40 -0.888 6.555 -10.032 1.00 0.00 N ATOM 296 CA LEU A 40 -1.381 5.378 -9.313 1.00 0.00 C ATOM 297 C LEU A 40 -2.259 5.786 -8.107 1.00 0.00 C ATOM 298 O LEU A 40 -3.388 5.295 -7.967 1.00 0.00 O ATOM 299 CB LEU A 40 -0.195 4.464 -8.899 1.00 0.00 C ATOM 300 CG LEU A 40 0.787 4.037 -10.043 1.00 0.00 C ATOM 301 CD1 LEU A 40 1.926 3.150 -9.497 1.00 0.00 C ATOM 302 CD2 LEU A 40 0.048 3.346 -11.221 1.00 0.00 C ATOM 0 H LEU A 40 0.111 6.722 -9.912 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.021 4.802 -9.981 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.380 4.978 -8.129 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.602 3.561 -8.443 1.00 0.00 H new ATOM 0 HG LEU A 40 1.232 4.949 -10.440 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.592 2.869 -10.313 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.488 3.702 -8.744 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.504 2.251 -9.048 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.769 3.068 -11.990 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.459 2.452 -10.858 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.686 4.033 -11.643 1.00 0.00 H new ATOM 314 N HIS A 41 -1.737 6.692 -7.254 1.00 0.00 N ATOM 315 CA HIS A 41 -2.499 7.276 -6.119 1.00 0.00 C ATOM 316 C HIS A 41 -3.747 8.041 -6.607 1.00 0.00 C ATOM 317 O HIS A 41 -4.812 7.937 -5.994 1.00 0.00 O ATOM 318 CB HIS A 41 -1.619 8.246 -5.275 1.00 0.00 C ATOM 319 CG HIS A 41 -0.476 7.610 -4.508 1.00 0.00 C ATOM 320 ND1 HIS A 41 -0.654 6.927 -3.322 1.00 0.00 N ATOM 321 CD2 HIS A 41 0.862 7.568 -4.751 1.00 0.00 C ATOM 322 CE1 HIS A 41 0.514 6.507 -2.876 1.00 0.00 C ATOM 323 NE2 HIS A 41 1.446 6.878 -3.721 1.00 0.00 N ATOM 0 H HIS A 41 -0.781 7.041 -7.328 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.810 6.437 -5.497 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -1.206 9.003 -5.942 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -2.263 8.764 -4.565 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.371 8.000 -5.600 1.00 0.00 H new ATOM 0 HE1 HIS A 41 0.676 5.950 -1.965 1.00 0.00 H new ATOM 0 HE2 HIS A 41 2.443 6.684 -3.627 1.00 0.00 H new ATOM 332 N GLU A 42 -3.593 8.820 -7.696 1.00 0.00 N ATOM 333 CA GLU A 42 -4.685 9.627 -8.270 1.00 0.00 C ATOM 334 C GLU A 42 -5.809 8.754 -8.845 1.00 0.00 C ATOM 335 O GLU A 42 -6.977 9.140 -8.783 1.00 0.00 O ATOM 336 CB GLU A 42 -4.148 10.568 -9.377 1.00 0.00 C ATOM 337 CG GLU A 42 -3.337 11.775 -8.862 1.00 0.00 C ATOM 338 CD GLU A 42 -2.820 12.680 -9.994 1.00 0.00 C ATOM 339 OE1 GLU A 42 -3.614 13.480 -10.533 1.00 0.00 O ATOM 340 OE2 GLU A 42 -1.624 12.606 -10.345 1.00 0.00 O ATOM 0 H GLU A 42 -2.711 8.907 -8.200 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.099 10.220 -7.454 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.520 9.989 -10.054 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.991 10.937 -9.961 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.961 12.364 -8.190 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.491 11.414 -8.278 1.00 0.00 H new ATOM 347 N ALA A 43 -5.438 7.603 -9.429 1.00 0.00 N ATOM 348 CA ALA A 43 -6.405 6.654 -9.998 1.00 0.00 C ATOM 349 C ALA A 43 -7.196 5.963 -8.888 1.00 0.00 C ATOM 350 O ALA A 43 -8.422 5.833 -8.977 1.00 0.00 O ATOM 351 CB ALA A 43 -5.678 5.628 -10.863 1.00 0.00 C ATOM 0 H ALA A 43 -4.466 7.307 -9.519 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.110 7.201 -10.623 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.401 4.928 -11.282 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.157 6.139 -11.673 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -4.957 5.084 -10.253 1.00 0.00 H new ATOM 357 N LEU A 44 -6.459 5.529 -7.838 1.00 0.00 N ATOM 358 CA LEU A 44 -7.034 4.898 -6.631 1.00 0.00 C ATOM 359 C LEU A 44 -7.978 5.885 -5.913 1.00 0.00 C ATOM 360 O LEU A 44 -9.012 5.490 -5.375 1.00 0.00 O ATOM 361 CB LEU A 44 -5.898 4.370 -5.678 1.00 0.00 C ATOM 362 CG LEU A 44 -5.515 2.854 -5.818 1.00 0.00 C ATOM 363 CD1 LEU A 44 -6.695 1.948 -5.428 1.00 0.00 C ATOM 364 CD2 LEU A 44 -5.002 2.510 -7.220 1.00 0.00 C ATOM 0 H LEU A 44 -5.443 5.608 -7.807 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.624 4.033 -6.932 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.002 4.966 -5.852 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.205 4.551 -4.648 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.695 2.670 -5.124 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.402 0.903 -5.534 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -6.977 2.143 -4.393 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.544 2.155 -6.080 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.751 1.450 -7.266 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.776 2.731 -7.955 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.114 3.103 -7.438 1.00 0.00 H new ATOM 376 N LYS A 45 -7.609 7.174 -5.947 1.00 0.00 N ATOM 377 CA LYS A 45 -8.425 8.274 -5.411 1.00 0.00 C ATOM 378 C LYS A 45 -9.695 8.462 -6.269 1.00 0.00 C ATOM 379 O LYS A 45 -10.803 8.577 -5.731 1.00 0.00 O ATOM 380 CB LYS A 45 -7.548 9.576 -5.321 1.00 0.00 C ATOM 381 CG LYS A 45 -8.316 10.929 -5.221 1.00 0.00 C ATOM 382 CD LYS A 45 -8.493 11.639 -6.596 1.00 0.00 C ATOM 383 CE LYS A 45 -7.187 12.249 -7.132 1.00 0.00 C ATOM 384 NZ LYS A 45 -6.664 13.310 -6.237 1.00 0.00 N ATOM 0 H LYS A 45 -6.726 7.486 -6.352 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.764 8.038 -4.402 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.897 9.489 -4.451 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.904 9.614 -6.199 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.298 10.750 -4.783 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.781 11.594 -4.543 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.877 10.922 -7.322 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.241 12.426 -6.498 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.438 11.465 -7.241 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.361 12.664 -8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.931 13.854 -6.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.440 13.946 -5.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.254 12.875 -5.386 1.00 0.00 H new ATOM 398 N ALA A 46 -9.516 8.451 -7.604 1.00 0.00 N ATOM 399 CA ALA A 46 -10.602 8.697 -8.584 1.00 0.00 C ATOM 400 C ALA A 46 -11.617 7.539 -8.624 1.00 0.00 C ATOM 401 O ALA A 46 -12.732 7.692 -9.131 1.00 0.00 O ATOM 402 CB ALA A 46 -10.003 8.941 -9.981 1.00 0.00 C ATOM 0 H ALA A 46 -8.611 8.271 -8.039 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.144 9.587 -8.264 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -10.807 9.121 -10.695 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.345 9.810 -9.948 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.432 8.065 -10.290 1.00 0.00 H new ATOM 408 N SER A 47 -11.206 6.377 -8.100 1.00 0.00 N ATOM 409 CA SER A 47 -12.050 5.177 -8.013 1.00 0.00 C ATOM 410 C SER A 47 -12.568 4.953 -6.578 1.00 0.00 C ATOM 411 O SER A 47 -13.252 3.954 -6.316 1.00 0.00 O ATOM 412 CB SER A 47 -11.221 3.977 -8.472 1.00 0.00 C ATOM 413 OG SER A 47 -10.058 3.821 -7.678 1.00 0.00 O ATOM 0 H SER A 47 -10.269 6.242 -7.721 1.00 0.00 H new ATOM 0 HA SER A 47 -12.924 5.304 -8.652 1.00 0.00 H new ATOM 0 HB2 SER A 47 -11.826 3.072 -8.417 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.936 4.107 -9.516 1.00 0.00 H new ATOM 0 HG SER A 47 -9.378 4.467 -7.963 1.00 0.00 H new ATOM 419 N ASN A 48 -12.190 5.877 -5.654 1.00 0.00 N ATOM 420 CA ASN A 48 -12.554 5.839 -4.212 1.00 0.00 C ATOM 421 C ASN A 48 -11.937 4.621 -3.478 1.00 0.00 C ATOM 422 O ASN A 48 -12.329 4.310 -2.344 1.00 0.00 O ATOM 423 CB ASN A 48 -14.098 5.897 -4.012 1.00 0.00 C ATOM 424 CG ASN A 48 -14.729 7.177 -4.568 1.00 0.00 C ATOM 425 OD1 ASN A 48 -15.071 7.259 -5.754 1.00 0.00 O ATOM 426 ND2 ASN A 48 -14.907 8.176 -3.715 1.00 0.00 N ATOM 0 H ASN A 48 -11.614 6.683 -5.895 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.124 6.732 -3.758 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.554 5.034 -4.497 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.324 5.820 -2.948 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -15.338 9.045 -4.030 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.613 8.075 -2.743 1.00 0.00 H new ATOM 433 N GLY A 49 -10.945 3.961 -4.118 1.00 0.00 N ATOM 434 CA GLY A 49 -10.253 2.804 -3.545 1.00 0.00 C ATOM 435 C GLY A 49 -10.425 1.538 -4.378 1.00 0.00 C ATOM 436 O GLY A 49 -9.726 0.545 -4.137 1.00 0.00 O ATOM 0 H GLY A 49 -10.608 4.222 -5.045 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -9.191 3.031 -3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.629 2.624 -2.538 1.00 0.00 H new ATOM 440 N ASP A 50 -11.353 1.558 -5.365 1.00 0.00 N ATOM 441 CA ASP A 50 -11.611 0.385 -6.226 1.00 0.00 C ATOM 442 C ASP A 50 -10.520 0.293 -7.312 1.00 0.00 C ATOM 443 O ASP A 50 -10.593 0.979 -8.334 1.00 0.00 O ATOM 444 CB ASP A 50 -13.025 0.447 -6.864 1.00 0.00 C ATOM 445 CG ASP A 50 -13.413 -0.875 -7.556 1.00 0.00 C ATOM 446 OD1 ASP A 50 -13.978 -1.767 -6.881 1.00 0.00 O ATOM 447 OD2 ASP A 50 -13.139 -1.046 -8.762 1.00 0.00 O ATOM 0 H ASP A 50 -11.931 2.370 -5.582 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.578 -0.513 -5.608 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -13.759 0.680 -6.093 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -13.058 1.258 -7.591 1.00 0.00 H new ATOM 452 N ILE A 51 -9.526 -0.574 -7.081 1.00 0.00 N ATOM 453 CA ILE A 51 -8.324 -0.669 -7.925 1.00 0.00 C ATOM 454 C ILE A 51 -8.657 -1.050 -9.394 1.00 0.00 C ATOM 455 O ILE A 51 -7.965 -0.613 -10.315 1.00 0.00 O ATOM 456 CB ILE A 51 -7.272 -1.646 -7.280 1.00 0.00 C ATOM 457 CG1 ILE A 51 -5.950 -1.706 -8.109 1.00 0.00 C ATOM 458 CG2 ILE A 51 -7.864 -3.063 -7.070 1.00 0.00 C ATOM 459 CD1 ILE A 51 -4.783 -2.309 -7.371 1.00 0.00 C ATOM 0 H ILE A 51 -9.531 -1.232 -6.302 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.875 0.323 -7.972 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.024 -1.242 -6.299 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -6.129 -2.284 -9.016 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -5.685 -0.696 -8.422 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.109 -3.710 -6.623 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.728 -3.002 -6.408 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -8.172 -3.475 -8.031 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -3.906 -2.313 -8.018 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -4.573 -1.720 -6.478 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -5.025 -3.332 -7.082 1.00 0.00 H new ATOM 471 N THR A 52 -9.756 -1.803 -9.604 1.00 0.00 N ATOM 472 CA THR A 52 -10.221 -2.185 -10.953 1.00 0.00 C ATOM 473 C THR A 52 -10.652 -0.934 -11.755 1.00 0.00 C ATOM 474 O THR A 52 -10.236 -0.748 -12.911 1.00 0.00 O ATOM 475 CB THR A 52 -11.404 -3.201 -10.884 1.00 0.00 C ATOM 476 OG1 THR A 52 -11.051 -4.307 -10.039 1.00 0.00 O ATOM 477 CG2 THR A 52 -11.788 -3.721 -12.286 1.00 0.00 C ATOM 0 H THR A 52 -10.342 -2.161 -8.850 1.00 0.00 H new ATOM 0 HA THR A 52 -9.386 -2.667 -11.461 1.00 0.00 H new ATOM 0 HB THR A 52 -12.266 -2.680 -10.468 1.00 0.00 H new ATOM 0 HG1 THR A 52 -11.798 -4.940 -9.999 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.615 -4.426 -12.199 1.00 0.00 H new ATOM 0 HG22 THR A 52 -12.090 -2.883 -12.915 1.00 0.00 H new ATOM 0 HG23 THR A 52 -10.931 -4.221 -12.736 1.00 0.00 H new ATOM 485 N GLN A 53 -11.467 -0.068 -11.108 1.00 0.00 N ATOM 486 CA GLN A 53 -11.909 1.210 -11.699 1.00 0.00 C ATOM 487 C GLN A 53 -10.717 2.128 -11.942 1.00 0.00 C ATOM 488 O GLN A 53 -10.693 2.830 -12.938 1.00 0.00 O ATOM 489 CB GLN A 53 -12.980 1.921 -10.813 1.00 0.00 C ATOM 490 CG GLN A 53 -14.385 1.297 -10.877 1.00 0.00 C ATOM 491 CD GLN A 53 -14.994 1.361 -12.280 1.00 0.00 C ATOM 492 OE1 GLN A 53 -15.693 2.315 -12.630 1.00 0.00 O ATOM 493 NE2 GLN A 53 -14.719 0.361 -13.105 1.00 0.00 N ATOM 0 H GLN A 53 -11.832 -0.236 -10.170 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.378 0.983 -12.657 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.640 1.911 -9.778 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -13.047 2.966 -11.116 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.332 0.257 -10.555 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -15.041 1.814 -10.176 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.138 -0.416 -12.789 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.088 0.368 -14.056 1.00 0.00 H new ATOM 502 N ALA A 54 -9.727 2.074 -11.033 1.00 0.00 N ATOM 503 CA ALA A 54 -8.484 2.853 -11.144 1.00 0.00 C ATOM 504 C ALA A 54 -7.735 2.528 -12.452 1.00 0.00 C ATOM 505 O ALA A 54 -7.270 3.447 -13.161 1.00 0.00 O ATOM 506 CB ALA A 54 -7.610 2.591 -9.913 1.00 0.00 C ATOM 0 H ALA A 54 -9.768 1.487 -10.200 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.730 3.914 -11.180 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.688 3.167 -9.992 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -8.149 2.890 -9.014 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.371 1.529 -9.856 1.00 0.00 H new ATOM 512 N VAL A 55 -7.658 1.212 -12.780 1.00 0.00 N ATOM 513 CA VAL A 55 -7.079 0.737 -14.057 1.00 0.00 C ATOM 514 C VAL A 55 -7.854 1.340 -15.221 1.00 0.00 C ATOM 515 O VAL A 55 -7.265 1.938 -16.115 1.00 0.00 O ATOM 516 CB VAL A 55 -7.121 -0.830 -14.230 1.00 0.00 C ATOM 517 CG1 VAL A 55 -6.401 -1.285 -15.529 1.00 0.00 C ATOM 518 CG2 VAL A 55 -6.567 -1.554 -13.006 1.00 0.00 C ATOM 0 H VAL A 55 -7.991 0.462 -12.174 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.035 1.049 -14.044 1.00 0.00 H new ATOM 0 HB VAL A 55 -8.171 -1.108 -14.323 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -6.452 -2.371 -15.612 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -6.888 -0.832 -16.393 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -5.357 -0.972 -15.495 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.615 -2.631 -13.168 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.531 -1.257 -12.846 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -7.159 -1.292 -12.129 1.00 0.00 H new ATOM 528 N SER A 56 -9.192 1.172 -15.154 1.00 0.00 N ATOM 529 CA SER A 56 -10.122 1.594 -16.206 1.00 0.00 C ATOM 530 C SER A 56 -9.996 3.101 -16.488 1.00 0.00 C ATOM 531 O SER A 56 -9.981 3.508 -17.639 1.00 0.00 O ATOM 532 CB SER A 56 -11.562 1.208 -15.795 1.00 0.00 C ATOM 533 OG SER A 56 -12.503 1.422 -16.832 1.00 0.00 O ATOM 0 H SER A 56 -9.655 0.734 -14.357 1.00 0.00 H new ATOM 0 HA SER A 56 -9.872 1.081 -17.135 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.583 0.158 -15.502 1.00 0.00 H new ATOM 0 HB3 SER A 56 -11.854 1.789 -14.920 1.00 0.00 H new ATOM 0 HG SER A 56 -13.396 1.162 -16.523 1.00 0.00 H new ATOM 539 N LEU A 57 -9.823 3.898 -15.421 1.00 0.00 N ATOM 540 CA LEU A 57 -9.767 5.370 -15.514 1.00 0.00 C ATOM 541 C LEU A 57 -8.424 5.857 -16.099 1.00 0.00 C ATOM 542 O LEU A 57 -8.385 6.910 -16.746 1.00 0.00 O ATOM 543 CB LEU A 57 -10.045 5.989 -14.118 1.00 0.00 C ATOM 544 CG LEU A 57 -11.500 5.758 -13.577 1.00 0.00 C ATOM 545 CD1 LEU A 57 -11.628 6.114 -12.083 1.00 0.00 C ATOM 546 CD2 LEU A 57 -12.548 6.519 -14.425 1.00 0.00 C ATOM 0 H LEU A 57 -9.718 3.543 -14.471 1.00 0.00 H new ATOM 0 HA LEU A 57 -10.540 5.705 -16.205 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.336 5.572 -13.403 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.856 7.061 -14.167 1.00 0.00 H new ATOM 0 HG LEU A 57 -11.705 4.692 -13.671 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -12.652 5.938 -11.753 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.948 5.492 -11.501 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.375 7.164 -11.936 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -13.544 6.336 -14.022 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -12.334 7.587 -14.394 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -12.504 6.170 -15.457 1.00 0.00 H new ATOM 558 N LEU A 58 -7.338 5.091 -15.867 1.00 0.00 N ATOM 559 CA LEU A 58 -6.017 5.377 -16.486 1.00 0.00 C ATOM 560 C LEU A 58 -5.975 4.954 -17.969 1.00 0.00 C ATOM 561 O LEU A 58 -5.368 5.641 -18.802 1.00 0.00 O ATOM 562 CB LEU A 58 -4.870 4.680 -15.700 1.00 0.00 C ATOM 563 CG LEU A 58 -4.549 5.263 -14.286 1.00 0.00 C ATOM 564 CD1 LEU A 58 -3.425 4.466 -13.581 1.00 0.00 C ATOM 565 CD2 LEU A 58 -4.189 6.772 -14.358 1.00 0.00 C ATOM 0 H LEU A 58 -7.344 4.272 -15.259 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.871 6.456 -16.439 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.124 3.626 -15.586 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.964 4.726 -16.304 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.455 5.162 -13.689 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.230 4.901 -12.601 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.735 3.428 -13.462 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.517 4.507 -14.183 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.972 7.142 -13.356 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.313 6.907 -14.993 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.029 7.327 -14.776 1.00 0.00 H new ATOM 577 N THR A 59 -6.613 3.820 -18.286 1.00 0.00 N ATOM 578 CA THR A 59 -6.528 3.195 -19.618 1.00 0.00 C ATOM 579 C THR A 59 -7.563 3.770 -20.609 1.00 0.00 C ATOM 580 O THR A 59 -7.303 3.803 -21.816 1.00 0.00 O ATOM 581 CB THR A 59 -6.666 1.641 -19.505 1.00 0.00 C ATOM 582 OG1 THR A 59 -7.867 1.314 -18.786 1.00 0.00 O ATOM 583 CG2 THR A 59 -5.446 1.005 -18.799 1.00 0.00 C ATOM 0 H THR A 59 -7.203 3.308 -17.629 1.00 0.00 H new ATOM 0 HA THR A 59 -5.544 3.433 -20.021 1.00 0.00 H new ATOM 0 HB THR A 59 -6.714 1.236 -20.516 1.00 0.00 H new ATOM 0 HG1 THR A 59 -7.714 1.427 -17.825 1.00 0.00 H new ATOM 0 HG21 THR A 59 -5.581 -0.075 -18.741 1.00 0.00 H new ATOM 0 HG22 THR A 59 -4.541 1.227 -19.365 1.00 0.00 H new ATOM 0 HG23 THR A 59 -5.354 1.414 -17.793 1.00 0.00 H new ATOM 1203 N ASP A 101 -8.376 67.125 21.318 1.00 0.00 N ATOM 1204 CA ASP A 101 -7.695 67.475 20.067 1.00 0.00 C ATOM 1205 C ASP A 101 -7.843 68.972 19.795 1.00 0.00 C ATOM 1206 O ASP A 101 -6.889 69.739 19.979 1.00 0.00 O ATOM 1207 CB ASP A 101 -8.279 66.617 18.910 1.00 0.00 C ATOM 1208 CG ASP A 101 -7.695 66.980 17.541 1.00 0.00 C ATOM 1209 OD1 ASP A 101 -6.517 66.663 17.283 1.00 0.00 O ATOM 1210 OD2 ASP A 101 -8.411 67.597 16.722 1.00 0.00 O ATOM 0 HA ASP A 101 -6.629 67.260 20.146 1.00 0.00 H new ATOM 0 HB2 ASP A 101 -8.086 65.564 19.113 1.00 0.00 H new ATOM 0 HB3 ASP A 101 -9.361 66.743 18.882 1.00 0.00 H new ATOM 1215 N LEU A 102 -9.059 69.382 19.383 1.00 0.00 N ATOM 1216 CA LEU A 102 -9.370 70.789 19.073 1.00 0.00 C ATOM 1217 C LEU A 102 -9.399 71.654 20.342 1.00 0.00 C ATOM 1218 O LEU A 102 -9.264 72.869 20.246 1.00 0.00 O ATOM 1219 CB LEU A 102 -10.664 70.953 18.183 1.00 0.00 C ATOM 1220 CG LEU A 102 -12.096 70.516 18.712 1.00 0.00 C ATOM 1221 CD1 LEU A 102 -12.154 69.036 19.145 1.00 0.00 C ATOM 1222 CD2 LEU A 102 -12.647 71.466 19.805 1.00 0.00 C ATOM 0 H LEU A 102 -9.849 68.749 19.257 1.00 0.00 H new ATOM 0 HA LEU A 102 -8.553 71.164 18.457 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -10.733 72.008 17.916 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -10.485 70.402 17.260 1.00 0.00 H new ATOM 0 HG LEU A 102 -12.763 70.609 17.855 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -13.158 68.799 19.496 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -11.907 68.399 18.296 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -11.438 68.864 19.949 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -13.628 71.118 20.129 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -11.966 71.475 20.656 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -12.735 72.474 19.400 1.00 0.00 H new ATOM 1234 N GLN A 103 -9.582 71.027 21.527 1.00 0.00 N ATOM 1235 CA GLN A 103 -9.448 71.730 22.826 1.00 0.00 C ATOM 1236 C GLN A 103 -8.026 72.306 22.958 1.00 0.00 C ATOM 1237 O GLN A 103 -7.849 73.516 23.158 1.00 0.00 O ATOM 1238 CB GLN A 103 -9.731 70.807 24.048 1.00 0.00 C ATOM 1239 CG GLN A 103 -11.198 70.388 24.269 1.00 0.00 C ATOM 1240 CD GLN A 103 -11.641 69.228 23.378 1.00 0.00 C ATOM 1241 OE1 GLN A 103 -12.122 69.427 22.273 1.00 0.00 O ATOM 1242 NE2 GLN A 103 -11.458 68.006 23.840 1.00 0.00 N ATOM 0 H GLN A 103 -9.822 70.039 21.611 1.00 0.00 H new ATOM 0 HA GLN A 103 -10.195 72.524 22.832 1.00 0.00 H new ATOM 0 HB2 GLN A 103 -9.131 69.904 23.939 1.00 0.00 H new ATOM 0 HB3 GLN A 103 -9.382 71.315 24.947 1.00 0.00 H new ATOM 0 HG2 GLN A 103 -11.334 70.106 25.313 1.00 0.00 H new ATOM 0 HG3 GLN A 103 -11.845 71.246 24.084 1.00 0.00 H new ATOM 0 HE21 GLN A 103 -11.054 67.866 24.766 1.00 0.00 H new ATOM 0 HE22 GLN A 103 -11.720 67.201 23.271 1.00 0.00 H new ATOM 1251 N ALA A 104 -7.032 71.408 22.801 1.00 0.00 N ATOM 1252 CA ALA A 104 -5.603 71.745 22.913 1.00 0.00 C ATOM 1253 C ALA A 104 -5.132 72.609 21.721 1.00 0.00 C ATOM 1254 O ALA A 104 -4.211 73.414 21.866 1.00 0.00 O ATOM 1255 CB ALA A 104 -4.779 70.449 23.018 1.00 0.00 C ATOM 0 H ALA A 104 -7.202 70.424 22.592 1.00 0.00 H new ATOM 0 HA ALA A 104 -5.452 72.338 23.815 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -3.721 70.696 23.101 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -5.091 69.890 23.900 1.00 0.00 H new ATOM 0 HB3 ALA A 104 -4.941 69.842 22.127 1.00 0.00 H new ATOM 1261 N ALA A 105 -5.792 72.429 20.552 1.00 0.00 N ATOM 1262 CA ALA A 105 -5.475 73.172 19.315 1.00 0.00 C ATOM 1263 C ALA A 105 -5.859 74.654 19.438 1.00 0.00 C ATOM 1264 O ALA A 105 -5.039 75.535 19.163 1.00 0.00 O ATOM 1265 CB ALA A 105 -6.174 72.524 18.105 1.00 0.00 C ATOM 0 H ALA A 105 -6.558 71.764 20.443 1.00 0.00 H new ATOM 0 HA ALA A 105 -4.397 73.124 19.160 1.00 0.00 H new ATOM 0 HB1 ALA A 105 -5.930 73.083 17.202 1.00 0.00 H new ATOM 0 HB2 ALA A 105 -5.834 71.494 17.997 1.00 0.00 H new ATOM 0 HB3 ALA A 105 -7.253 72.536 18.259 1.00 0.00 H new ATOM 1271 N ILE A 106 -7.113 74.910 19.860 1.00 0.00 N ATOM 1272 CA ILE A 106 -7.648 76.277 20.043 1.00 0.00 C ATOM 1273 C ILE A 106 -6.921 76.974 21.208 1.00 0.00 C ATOM 1274 O ILE A 106 -6.575 78.155 21.115 1.00 0.00 O ATOM 1275 CB ILE A 106 -9.208 76.254 20.305 1.00 0.00 C ATOM 1276 CG1 ILE A 106 -9.975 75.656 19.076 1.00 0.00 C ATOM 1277 CG2 ILE A 106 -9.761 77.660 20.674 1.00 0.00 C ATOM 1278 CD1 ILE A 106 -9.835 76.430 17.774 1.00 0.00 C ATOM 0 H ILE A 106 -7.785 74.176 20.084 1.00 0.00 H new ATOM 0 HA ILE A 106 -7.473 76.836 19.124 1.00 0.00 H new ATOM 0 HB ILE A 106 -9.378 75.606 21.165 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -9.624 74.637 18.912 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -11.034 75.591 19.327 1.00 0.00 H new ATOM 0 HG21 ILE A 106 -10.836 77.595 20.845 1.00 0.00 H new ATOM 0 HG22 ILE A 106 -9.271 78.018 21.579 1.00 0.00 H new ATOM 0 HG23 ILE A 106 -9.565 78.354 19.857 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -10.404 75.930 16.990 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -10.216 77.442 17.910 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -8.784 76.473 17.488 1.00 0.00 H new ATOM 1290 N ALA A 107 -6.688 76.211 22.294 1.00 0.00 N ATOM 1291 CA ALA A 107 -5.989 76.710 23.490 1.00 0.00 C ATOM 1292 C ALA A 107 -4.579 77.231 23.138 1.00 0.00 C ATOM 1293 O ALA A 107 -4.234 78.377 23.465 1.00 0.00 O ATOM 1294 CB ALA A 107 -5.943 75.615 24.570 1.00 0.00 C ATOM 0 H ALA A 107 -6.978 75.236 22.365 1.00 0.00 H new ATOM 0 HA ALA A 107 -6.545 77.557 23.892 1.00 0.00 H new ATOM 0 HB1 ALA A 107 -5.424 75.994 25.450 1.00 0.00 H new ATOM 0 HB2 ALA A 107 -6.959 75.330 24.842 1.00 0.00 H new ATOM 0 HB3 ALA A 107 -5.413 74.744 24.183 1.00 0.00 H new ATOM 1300 N LEU A 108 -3.809 76.400 22.406 1.00 0.00 N ATOM 1301 CA LEU A 108 -2.429 76.721 21.993 1.00 0.00 C ATOM 1302 C LEU A 108 -2.399 77.864 20.958 1.00 0.00 C ATOM 1303 O LEU A 108 -1.549 78.749 21.049 1.00 0.00 O ATOM 1304 CB LEU A 108 -1.730 75.457 21.418 1.00 0.00 C ATOM 1305 CG LEU A 108 -0.253 75.636 20.910 1.00 0.00 C ATOM 1306 CD1 LEU A 108 0.684 76.170 22.030 1.00 0.00 C ATOM 1307 CD2 LEU A 108 0.293 74.316 20.313 1.00 0.00 C ATOM 0 H LEU A 108 -4.128 75.486 22.085 1.00 0.00 H new ATOM 0 HA LEU A 108 -1.888 77.057 22.877 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -1.734 74.686 22.189 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -2.332 75.083 20.590 1.00 0.00 H new ATOM 0 HG LEU A 108 -0.272 76.385 20.119 1.00 0.00 H new ATOM 0 HD11 LEU A 108 1.695 76.279 21.637 1.00 0.00 H new ATOM 0 HD12 LEU A 108 0.322 77.138 22.376 1.00 0.00 H new ATOM 0 HD13 LEU A 108 0.693 75.467 22.863 1.00 0.00 H new ATOM 0 HD21 LEU A 108 1.316 74.468 19.969 1.00 0.00 H new ATOM 0 HD22 LEU A 108 0.278 73.538 21.076 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -0.331 74.011 19.472 1.00 0.00 H new ATOM 1319 N SER A 109 -3.345 77.843 19.995 1.00 0.00 N ATOM 1320 CA SER A 109 -3.398 78.834 18.895 1.00 0.00 C ATOM 1321 C SER A 109 -3.696 80.244 19.426 1.00 0.00 C ATOM 1322 O SER A 109 -3.090 81.228 18.985 1.00 0.00 O ATOM 1323 CB SER A 109 -4.454 78.418 17.848 1.00 0.00 C ATOM 1324 OG SER A 109 -4.425 79.250 16.697 1.00 0.00 O ATOM 0 H SER A 109 -4.088 77.146 19.956 1.00 0.00 H new ATOM 0 HA SER A 109 -2.418 78.858 18.418 1.00 0.00 H new ATOM 0 HB2 SER A 109 -4.281 77.384 17.551 1.00 0.00 H new ATOM 0 HB3 SER A 109 -5.446 78.459 18.299 1.00 0.00 H new ATOM 0 HG SER A 109 -5.107 78.951 16.060 1.00 0.00 H new ATOM 1330 N LEU A 110 -4.627 80.314 20.388 1.00 0.00 N ATOM 1331 CA LEU A 110 -5.029 81.570 21.035 1.00 0.00 C ATOM 1332 C LEU A 110 -4.043 81.949 22.164 1.00 0.00 C ATOM 1333 O LEU A 110 -4.066 83.094 22.628 1.00 0.00 O ATOM 1334 CB LEU A 110 -6.510 81.499 21.540 1.00 0.00 C ATOM 1335 CG LEU A 110 -7.640 81.710 20.460 1.00 0.00 C ATOM 1336 CD1 LEU A 110 -7.530 83.100 19.793 1.00 0.00 C ATOM 1337 CD2 LEU A 110 -7.658 80.591 19.392 1.00 0.00 C ATOM 0 H LEU A 110 -5.125 79.496 20.741 1.00 0.00 H new ATOM 0 HA LEU A 110 -4.988 82.366 20.291 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -6.664 80.526 22.007 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -6.640 82.250 22.319 1.00 0.00 H new ATOM 0 HG LEU A 110 -8.589 81.658 20.994 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -8.323 83.213 19.054 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -7.628 83.876 20.552 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -6.561 83.192 19.302 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -8.455 80.786 18.674 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -6.700 80.568 18.873 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -7.832 79.630 19.875 1.00 0.00 H new