USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 430 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 33 SER OG : rot -140:sc= -0.557 USER MOD Set 1.2: A 48 MET CE :methyl 160:sc= -0.046 (180deg=-0.473) USER MOD Set 2.1: A 28 HIS :FLIP no HE2:sc= -1.62 F(o=-4.5!,f=-1.6) USER MOD Set 2.2: A 30 MET CE :methyl 132:sc= 0 (180deg=-1.03) USER MOD Single : A 1 GLY N :NH3+ -167:sc= -0.0537 (180deg=-0.298) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -177:sc= -0.432 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -4.37! C(o=-4.4!,f=-4.4!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= -2.12! C(o=-2.1!,f=-7!) USER MOD Single : A 36 ASN :FLIP amide:sc= -1.48 F(o=-5.2!,f=-1.5) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -113:sc= -1.77! USER MOD Single : A 43 HIS : no HE2:sc= -4.12! C(o=-4.1!,f=-4.7!) USER MOD Single : A 45 GLN : amide:sc= -2.19! C(o=-2.2!,f=-2.7!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.057 USER MOD Single : A 52 ASN : amide:sc= -0.284 X(o=-0.28,f=-0.12) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.933 -1.056 4.137 1.00 3.80 N ATOM 2 CA GLY A 1 2.343 -1.251 5.492 1.00 3.14 C ATOM 3 C GLY A 1 1.100 -2.137 5.398 1.00 2.43 C ATOM 4 O GLY A 1 0.774 -2.853 6.320 1.00 3.84 O ATOM 0 H1 GLY A 1 3.885 -0.646 4.228 1.00 3.80 H new ATOM 0 H2 GLY A 1 2.996 -1.973 3.651 1.00 3.80 H new ATOM 0 H3 GLY A 1 2.331 -0.412 3.585 1.00 3.80 H new ATOM 0 HA2 GLY A 1 3.077 -1.709 6.155 1.00 3.14 H new ATOM 0 HA3 GLY A 1 2.080 -0.286 5.926 1.00 3.14 H new ATOM 10 N SER A 2 0.431 -2.066 4.280 1.00 1.14 N ATOM 11 CA SER A 2 -0.791 -2.896 4.110 1.00 0.94 C ATOM 12 C SER A 2 -1.922 -2.394 5.003 1.00 0.76 C ATOM 13 O SER A 2 -1.687 -1.934 6.103 1.00 0.93 O ATOM 14 CB SER A 2 -0.452 -4.336 4.510 1.00 1.92 C ATOM 15 OG SER A 2 -1.153 -5.130 3.565 1.00 4.37 O ATOM 0 H SER A 2 0.676 -1.475 3.485 1.00 1.14 H new ATOM 0 HA SER A 2 -1.117 -2.839 3.072 1.00 0.94 H new ATOM 0 HB2 SER A 2 0.622 -4.520 4.467 1.00 1.92 H new ATOM 0 HB3 SER A 2 -0.772 -4.553 5.529 1.00 1.92 H new ATOM 0 HG SER A 2 -0.989 -6.079 3.749 1.00 4.37 H new ATOM 21 N THR A 3 -3.130 -2.498 4.505 1.00 0.48 N ATOM 22 CA THR A 3 -4.305 -2.038 5.299 1.00 0.44 C ATOM 23 C THR A 3 -5.328 -3.145 5.430 1.00 0.30 C ATOM 24 O THR A 3 -6.492 -2.900 5.635 1.00 0.59 O ATOM 25 CB THR A 3 -4.974 -0.872 4.558 1.00 0.39 C ATOM 26 OG1 THR A 3 -6.141 -1.415 3.967 1.00 0.36 O ATOM 27 CG2 THR A 3 -4.157 -0.438 3.349 1.00 0.24 C ATOM 0 H THR A 3 -3.350 -2.881 3.585 1.00 0.48 H new ATOM 0 HA THR A 3 -3.960 -1.739 6.289 1.00 0.44 H new ATOM 0 HB THR A 3 -5.117 -0.048 5.258 1.00 0.39 H new ATOM 0 HG1 THR A 3 -6.590 -0.725 3.436 1.00 0.36 H new ATOM 0 HG21 THR A 3 -4.660 0.389 2.848 1.00 0.24 H new ATOM 0 HG22 THR A 3 -3.167 -0.117 3.675 1.00 0.24 H new ATOM 0 HG23 THR A 3 -4.058 -1.275 2.657 1.00 0.24 H new ATOM 35 N TYR A 4 -4.871 -4.343 5.361 1.00 0.35 N ATOM 36 CA TYR A 4 -5.826 -5.465 5.475 1.00 0.21 C ATOM 37 C TYR A 4 -6.063 -5.897 6.920 1.00 0.17 C ATOM 38 O TYR A 4 -5.297 -5.596 7.815 1.00 0.17 O ATOM 39 CB TYR A 4 -5.273 -6.653 4.692 1.00 0.36 C ATOM 40 CG TYR A 4 -5.343 -6.364 3.188 1.00 0.21 C ATOM 41 CD1 TYR A 4 -4.342 -5.649 2.560 1.00 0.12 C ATOM 42 CD2 TYR A 4 -6.396 -6.843 2.430 1.00 0.47 C ATOM 43 CE1 TYR A 4 -4.389 -5.420 1.198 1.00 0.34 C ATOM 44 CE2 TYR A 4 -6.443 -6.613 1.070 1.00 0.56 C ATOM 45 CZ TYR A 4 -5.439 -5.901 0.443 1.00 0.49 C ATOM 46 OH TYR A 4 -5.484 -5.677 -0.919 1.00 0.71 O ATOM 0 H TYR A 4 -3.892 -4.600 5.232 1.00 0.35 H new ATOM 0 HA TYR A 4 -6.782 -5.127 5.076 1.00 0.21 H new ATOM 0 HB2 TYR A 4 -4.241 -6.846 4.987 1.00 0.36 H new ATOM 0 HB3 TYR A 4 -5.844 -7.551 4.926 1.00 0.36 H new ATOM 0 HD1 TYR A 4 -3.515 -5.265 3.139 1.00 0.12 H new ATOM 0 HD2 TYR A 4 -7.188 -7.402 2.906 1.00 0.47 H new ATOM 0 HE1 TYR A 4 -3.598 -4.860 0.721 1.00 0.34 H new ATOM 0 HE2 TYR A 4 -7.272 -6.993 0.491 1.00 0.56 H new ATOM 0 HH TYR A 4 -6.293 -6.087 -1.291 1.00 0.71 H new ATOM 56 N VAL A 5 -7.155 -6.582 7.091 1.00 0.15 N ATOM 57 CA VAL A 5 -7.559 -7.094 8.426 1.00 0.13 C ATOM 58 C VAL A 5 -8.049 -8.524 8.260 1.00 0.11 C ATOM 59 O VAL A 5 -7.848 -9.118 7.227 1.00 0.11 O ATOM 60 CB VAL A 5 -8.733 -6.263 8.926 1.00 0.15 C ATOM 61 CG1 VAL A 5 -8.370 -4.770 8.913 1.00 0.17 C ATOM 62 CG2 VAL A 5 -9.920 -6.492 7.994 1.00 0.15 C ATOM 0 H VAL A 5 -7.803 -6.815 6.338 1.00 0.15 H new ATOM 0 HA VAL A 5 -6.720 -7.043 9.120 1.00 0.13 H new ATOM 0 HB VAL A 5 -8.980 -6.560 9.945 1.00 0.15 H new ATOM 0 HG11 VAL A 5 -9.217 -4.186 9.273 1.00 0.17 H new ATOM 0 HG12 VAL A 5 -7.510 -4.599 9.561 1.00 0.17 H new ATOM 0 HG13 VAL A 5 -8.124 -4.464 7.896 1.00 0.17 H new ATOM 0 HG21 VAL A 5 -10.771 -5.904 8.337 1.00 0.15 H new ATOM 0 HG22 VAL A 5 -9.652 -6.187 6.982 1.00 0.15 H new ATOM 0 HG23 VAL A 5 -10.185 -7.549 7.996 1.00 0.15 H new ATOM 72 N GLN A 6 -8.630 -9.062 9.291 1.00 0.08 N ATOM 73 CA GLN A 6 -9.151 -10.458 9.200 1.00 0.07 C ATOM 74 C GLN A 6 -10.485 -10.501 9.895 1.00 0.12 C ATOM 75 O GLN A 6 -10.552 -10.505 11.100 1.00 0.24 O ATOM 76 CB GLN A 6 -8.251 -11.484 9.885 1.00 0.08 C ATOM 77 CG GLN A 6 -6.777 -11.188 9.640 1.00 0.17 C ATOM 78 CD GLN A 6 -6.003 -12.505 9.758 1.00 0.26 C ATOM 79 OE1 GLN A 6 -5.000 -12.592 10.436 1.00 0.39 O ATOM 80 NE2 GLN A 6 -6.445 -13.556 9.115 1.00 0.20 N ATOM 0 H GLN A 6 -8.768 -8.602 10.191 1.00 0.08 H new ATOM 0 HA GLN A 6 -9.208 -10.714 8.142 1.00 0.07 H new ATOM 0 HB2 GLN A 6 -8.449 -11.485 10.957 1.00 0.08 H new ATOM 0 HB3 GLN A 6 -8.489 -12.482 9.516 1.00 0.08 H new ATOM 0 HG2 GLN A 6 -6.635 -10.750 8.652 1.00 0.17 H new ATOM 0 HG3 GLN A 6 -6.408 -10.463 10.366 1.00 0.17 H new ATOM 0 HE21 GLN A 6 -7.287 -13.488 8.544 1.00 0.20 H new ATOM 0 HE22 GLN A 6 -5.947 -14.443 9.185 1.00 0.20 H new ATOM 89 N ALA A 7 -11.513 -10.509 9.116 1.00 0.14 N ATOM 90 CA ALA A 7 -12.871 -10.547 9.694 1.00 0.12 C ATOM 91 C ALA A 7 -12.914 -11.288 11.041 1.00 0.10 C ATOM 92 O ALA A 7 -12.733 -12.488 11.099 1.00 0.09 O ATOM 93 CB ALA A 7 -13.766 -11.265 8.694 1.00 0.12 C ATOM 0 H ALA A 7 -11.473 -10.491 8.097 1.00 0.14 H new ATOM 0 HA ALA A 7 -13.205 -9.527 9.884 1.00 0.12 H new ATOM 0 HB1 ALA A 7 -14.782 -11.314 9.085 1.00 0.12 H new ATOM 0 HB2 ALA A 7 -13.767 -10.720 7.750 1.00 0.12 H new ATOM 0 HB3 ALA A 7 -13.391 -12.275 8.530 1.00 0.12 H new ATOM 99 N LEU A 8 -13.140 -10.545 12.098 1.00 0.11 N ATOM 100 CA LEU A 8 -13.202 -11.162 13.450 1.00 0.10 C ATOM 101 C LEU A 8 -14.383 -12.113 13.509 1.00 0.10 C ATOM 102 O LEU A 8 -14.321 -13.160 14.123 1.00 0.11 O ATOM 103 CB LEU A 8 -13.418 -10.030 14.471 1.00 0.10 C ATOM 104 CG LEU A 8 -12.428 -10.132 15.639 1.00 0.33 C ATOM 105 CD1 LEU A 8 -12.293 -8.753 16.284 1.00 0.26 C ATOM 106 CD2 LEU A 8 -12.973 -11.119 16.673 1.00 0.57 C ATOM 0 H LEU A 8 -13.284 -9.535 12.077 1.00 0.11 H new ATOM 0 HA LEU A 8 -12.285 -11.709 13.666 1.00 0.10 H new ATOM 0 HB2 LEU A 8 -13.302 -9.065 13.977 1.00 0.10 H new ATOM 0 HB3 LEU A 8 -14.438 -10.072 14.852 1.00 0.10 H new ATOM 0 HG LEU A 8 -11.458 -10.476 15.281 1.00 0.33 H new ATOM 0 HD11 LEU A 8 -11.592 -8.808 17.117 1.00 0.26 H new ATOM 0 HD12 LEU A 8 -11.924 -8.041 15.546 1.00 0.26 H new ATOM 0 HD13 LEU A 8 -13.266 -8.426 16.650 1.00 0.26 H new ATOM 0 HD21 LEU A 8 -12.274 -11.196 17.506 1.00 0.57 H new ATOM 0 HD22 LEU A 8 -13.937 -10.766 17.040 1.00 0.57 H new ATOM 0 HD23 LEU A 8 -13.097 -12.099 16.211 1.00 0.57 H new ATOM 118 N PHE A 9 -15.441 -11.719 12.863 1.00 0.33 N ATOM 119 CA PHE A 9 -16.650 -12.568 12.848 1.00 0.35 C ATOM 120 C PHE A 9 -17.382 -12.386 11.548 1.00 0.26 C ATOM 121 O PHE A 9 -16.933 -11.712 10.642 1.00 0.29 O ATOM 122 CB PHE A 9 -17.598 -12.181 13.983 1.00 0.38 C ATOM 123 CG PHE A 9 -17.678 -13.343 14.977 1.00 0.62 C ATOM 124 CD1 PHE A 9 -16.719 -13.491 15.964 1.00 1.03 C ATOM 125 CD2 PHE A 9 -18.699 -14.273 14.888 1.00 0.46 C ATOM 126 CE1 PHE A 9 -16.781 -14.552 16.846 1.00 1.26 C ATOM 127 CE2 PHE A 9 -18.759 -15.335 15.770 1.00 0.70 C ATOM 128 CZ PHE A 9 -17.800 -15.472 16.748 1.00 1.09 C ATOM 0 H PHE A 9 -15.517 -10.843 12.345 1.00 0.33 H new ATOM 0 HA PHE A 9 -16.335 -13.604 12.971 1.00 0.35 H new ATOM 0 HB2 PHE A 9 -17.241 -11.281 14.483 1.00 0.38 H new ATOM 0 HB3 PHE A 9 -18.588 -11.954 13.587 1.00 0.38 H new ATOM 0 HD1 PHE A 9 -15.917 -12.772 16.045 1.00 1.03 H new ATOM 0 HD2 PHE A 9 -19.455 -14.168 14.123 1.00 0.46 H new ATOM 0 HE1 PHE A 9 -16.029 -14.660 17.614 1.00 1.26 H new ATOM 0 HE2 PHE A 9 -19.558 -16.057 15.692 1.00 0.70 H new ATOM 0 HZ PHE A 9 -17.847 -16.301 17.438 1.00 1.09 H new ATOM 138 N ASP A 10 -18.496 -12.999 11.503 1.00 0.19 N ATOM 139 CA ASP A 10 -19.334 -12.924 10.307 1.00 0.19 C ATOM 140 C ASP A 10 -20.177 -11.664 10.318 1.00 0.19 C ATOM 141 O ASP A 10 -20.873 -11.388 11.275 1.00 0.20 O ATOM 142 CB ASP A 10 -20.247 -14.139 10.334 1.00 0.17 C ATOM 143 CG ASP A 10 -19.720 -15.147 11.355 1.00 0.14 C ATOM 144 OD1 ASP A 10 -18.544 -15.449 11.258 1.00 0.20 O ATOM 145 OD2 ASP A 10 -20.526 -15.557 12.175 1.00 0.38 O ATOM 0 H ASP A 10 -18.876 -13.565 12.261 1.00 0.19 H new ATOM 0 HA ASP A 10 -18.714 -12.903 9.411 1.00 0.19 H new ATOM 0 HB2 ASP A 10 -21.262 -13.839 10.593 1.00 0.17 H new ATOM 0 HB3 ASP A 10 -20.292 -14.596 9.345 1.00 0.17 H new ATOM 150 N PHE A 11 -20.098 -10.928 9.243 1.00 0.18 N ATOM 151 CA PHE A 11 -20.886 -9.668 9.154 1.00 0.18 C ATOM 152 C PHE A 11 -21.925 -9.727 8.050 1.00 0.18 C ATOM 153 O PHE A 11 -21.588 -9.653 6.885 1.00 0.18 O ATOM 154 CB PHE A 11 -19.943 -8.513 8.811 1.00 0.18 C ATOM 155 CG PHE A 11 -20.771 -7.232 8.761 1.00 0.16 C ATOM 156 CD1 PHE A 11 -21.420 -6.779 9.893 1.00 0.23 C ATOM 157 CD2 PHE A 11 -20.925 -6.538 7.575 1.00 0.10 C ATOM 158 CE1 PHE A 11 -22.211 -5.657 9.840 1.00 0.22 C ATOM 159 CE2 PHE A 11 -21.718 -5.412 7.524 1.00 0.09 C ATOM 160 CZ PHE A 11 -22.362 -4.971 8.656 1.00 0.16 C ATOM 0 H PHE A 11 -19.525 -11.144 8.427 1.00 0.18 H new ATOM 0 HA PHE A 11 -21.382 -9.528 10.114 1.00 0.18 H new ATOM 0 HB2 PHE A 11 -19.155 -8.429 9.559 1.00 0.18 H new ATOM 0 HB3 PHE A 11 -19.455 -8.690 7.852 1.00 0.18 H new ATOM 0 HD1 PHE A 11 -21.305 -7.310 10.826 1.00 0.23 H new ATOM 0 HD2 PHE A 11 -20.421 -6.880 6.683 1.00 0.10 H new ATOM 0 HE1 PHE A 11 -22.716 -5.312 10.730 1.00 0.22 H new ATOM 0 HE2 PHE A 11 -21.834 -4.875 6.594 1.00 0.09 H new ATOM 0 HZ PHE A 11 -22.984 -4.089 8.616 1.00 0.16 H new ATOM 170 N ASP A 12 -23.170 -9.859 8.421 1.00 0.18 N ATOM 171 CA ASP A 12 -24.201 -9.911 7.363 1.00 0.18 C ATOM 172 C ASP A 12 -24.687 -8.496 7.057 1.00 0.24 C ATOM 173 O ASP A 12 -25.080 -7.784 7.961 1.00 0.36 O ATOM 174 CB ASP A 12 -25.433 -10.673 7.829 1.00 0.17 C ATOM 175 CG ASP A 12 -25.588 -10.525 9.344 1.00 2.36 C ATOM 176 OD1 ASP A 12 -25.008 -11.352 10.030 1.00 2.83 O ATOM 177 OD2 ASP A 12 -26.273 -9.593 9.732 1.00 3.88 O ATOM 0 H ASP A 12 -23.505 -9.931 9.382 1.00 0.18 H new ATOM 0 HA ASP A 12 -23.748 -10.396 6.498 1.00 0.18 H new ATOM 0 HB2 ASP A 12 -26.321 -10.292 7.324 1.00 0.17 H new ATOM 0 HB3 ASP A 12 -25.343 -11.726 7.564 1.00 0.17 H new ATOM 182 N PRO A 13 -24.673 -8.097 5.815 1.00 0.17 N ATOM 183 CA PRO A 13 -25.127 -6.756 5.446 1.00 0.25 C ATOM 184 C PRO A 13 -26.375 -6.294 6.185 1.00 0.34 C ATOM 185 O PRO A 13 -27.435 -6.871 6.054 1.00 1.10 O ATOM 186 CB PRO A 13 -25.476 -6.940 3.985 1.00 0.29 C ATOM 187 CG PRO A 13 -24.490 -7.986 3.456 1.00 0.17 C ATOM 188 CD PRO A 13 -24.224 -8.905 4.651 1.00 0.11 C ATOM 0 HA PRO A 13 -24.371 -6.006 5.679 1.00 0.25 H new ATOM 0 HB2 PRO A 13 -26.506 -7.277 3.867 1.00 0.29 H new ATOM 0 HB3 PRO A 13 -25.383 -6.002 3.438 1.00 0.29 H new ATOM 0 HG2 PRO A 13 -24.911 -8.539 2.617 1.00 0.17 H new ATOM 0 HG3 PRO A 13 -23.570 -7.520 3.102 1.00 0.17 H new ATOM 0 HD2 PRO A 13 -24.781 -9.839 4.571 1.00 0.11 H new ATOM 0 HD3 PRO A 13 -23.169 -9.169 4.728 1.00 0.11 H new ATOM 196 N GLN A 14 -26.210 -5.254 6.937 1.00 0.53 N ATOM 197 CA GLN A 14 -27.352 -4.699 7.701 1.00 0.51 C ATOM 198 C GLN A 14 -27.814 -3.469 6.944 1.00 0.49 C ATOM 199 O GLN A 14 -28.663 -2.718 7.378 1.00 0.42 O ATOM 200 CB GLN A 14 -26.865 -4.281 9.093 1.00 0.36 C ATOM 201 CG GLN A 14 -27.368 -5.289 10.128 1.00 0.60 C ATOM 202 CD GLN A 14 -26.555 -5.133 11.412 1.00 0.60 C ATOM 203 OE1 GLN A 14 -25.666 -5.912 11.698 1.00 1.97 O ATOM 204 NE2 GLN A 14 -26.822 -4.139 12.212 1.00 2.16 N ATOM 0 H GLN A 14 -25.327 -4.759 7.058 1.00 0.53 H new ATOM 0 HA GLN A 14 -28.156 -5.427 7.810 1.00 0.51 H new ATOM 0 HB2 GLN A 14 -25.776 -4.236 9.112 1.00 0.36 H new ATOM 0 HB3 GLN A 14 -27.230 -3.282 9.334 1.00 0.36 H new ATOM 0 HG2 GLN A 14 -28.426 -5.124 10.330 1.00 0.60 H new ATOM 0 HG3 GLN A 14 -27.272 -6.304 9.743 1.00 0.60 H new ATOM 0 HE21 GLN A 14 -27.566 -3.482 11.978 1.00 2.16 H new ATOM 0 HE22 GLN A 14 -26.287 -4.018 13.072 1.00 2.16 H new ATOM 213 N GLU A 15 -27.206 -3.316 5.799 1.00 0.74 N ATOM 214 CA GLU A 15 -27.512 -2.173 4.910 1.00 0.98 C ATOM 215 C GLU A 15 -27.675 -2.646 3.476 1.00 1.24 C ATOM 216 O GLU A 15 -27.644 -3.830 3.202 1.00 1.65 O ATOM 217 CB GLU A 15 -26.296 -1.248 4.946 1.00 1.01 C ATOM 218 CG GLU A 15 -26.325 -0.417 6.232 1.00 1.10 C ATOM 219 CD GLU A 15 -27.361 0.699 6.088 1.00 1.08 C ATOM 220 OE1 GLU A 15 -27.158 1.516 5.204 1.00 1.02 O ATOM 221 OE2 GLU A 15 -28.299 0.671 6.866 1.00 1.36 O ATOM 0 H GLU A 15 -26.495 -3.953 5.440 1.00 0.74 H new ATOM 0 HA GLU A 15 -28.429 -1.683 5.238 1.00 0.98 H new ATOM 0 HB2 GLU A 15 -25.378 -1.834 4.900 1.00 1.01 H new ATOM 0 HB3 GLU A 15 -26.299 -0.591 4.076 1.00 1.01 H new ATOM 0 HG2 GLU A 15 -26.572 -1.051 7.083 1.00 1.10 H new ATOM 0 HG3 GLU A 15 -25.340 0.008 6.427 1.00 1.10 H new ATOM 228 N ASP A 16 -27.839 -1.702 2.593 1.00 1.25 N ATOM 229 CA ASP A 16 -28.002 -2.044 1.157 1.00 1.45 C ATOM 230 C ASP A 16 -26.926 -1.339 0.353 1.00 1.05 C ATOM 231 O ASP A 16 -26.867 -1.445 -0.854 1.00 2.67 O ATOM 232 CB ASP A 16 -29.378 -1.564 0.680 1.00 1.95 C ATOM 233 CG ASP A 16 -29.768 -2.337 -0.581 1.00 2.33 C ATOM 234 OD1 ASP A 16 -30.285 -3.428 -0.410 1.00 3.04 O ATOM 235 OD2 ASP A 16 -29.524 -1.792 -1.645 1.00 2.06 O ATOM 0 H ASP A 16 -27.867 -0.705 2.807 1.00 1.25 H new ATOM 0 HA ASP A 16 -27.918 -3.122 1.022 1.00 1.45 H new ATOM 0 HB2 ASP A 16 -30.122 -1.719 1.461 1.00 1.95 H new ATOM 0 HB3 ASP A 16 -29.352 -0.494 0.472 1.00 1.95 H new ATOM 240 N GLY A 17 -26.095 -0.626 1.061 1.00 1.12 N ATOM 241 CA GLY A 17 -24.994 0.113 0.396 1.00 1.60 C ATOM 242 C GLY A 17 -23.682 -0.143 1.135 1.00 1.33 C ATOM 243 O GLY A 17 -22.703 0.542 0.905 1.00 1.47 O ATOM 0 H GLY A 17 -26.134 -0.525 2.075 1.00 1.12 H new ATOM 0 HA2 GLY A 17 -24.905 -0.205 -0.643 1.00 1.60 H new ATOM 0 HA3 GLY A 17 -25.214 1.180 0.385 1.00 1.60 H new ATOM 247 N GLU A 18 -23.694 -1.126 2.012 1.00 0.99 N ATOM 248 CA GLU A 18 -22.457 -1.443 2.777 1.00 0.82 C ATOM 249 C GLU A 18 -21.893 -2.827 2.417 1.00 0.60 C ATOM 250 O GLU A 18 -22.376 -3.494 1.524 1.00 0.77 O ATOM 251 CB GLU A 18 -22.738 -1.263 4.278 1.00 1.18 C ATOM 252 CG GLU A 18 -22.838 -2.605 4.969 1.00 0.61 C ATOM 253 CD GLU A 18 -23.420 -2.428 6.375 1.00 0.59 C ATOM 254 OE1 GLU A 18 -23.039 -1.451 7.000 1.00 0.56 O ATOM 255 OE2 GLU A 18 -24.212 -3.280 6.744 1.00 0.63 O ATOM 0 H GLU A 18 -24.502 -1.712 2.224 1.00 0.99 H new ATOM 0 HA GLU A 18 -21.667 -0.746 2.498 1.00 0.82 H new ATOM 0 HB2 GLU A 18 -21.943 -0.672 4.733 1.00 1.18 H new ATOM 0 HB3 GLU A 18 -23.666 -0.708 4.415 1.00 1.18 H new ATOM 0 HG2 GLU A 18 -23.469 -3.277 4.387 1.00 0.61 H new ATOM 0 HG3 GLU A 18 -21.852 -3.066 5.030 1.00 0.61 H new ATOM 262 N LEU A 19 -20.888 -3.206 3.135 1.00 0.30 N ATOM 263 CA LEU A 19 -20.208 -4.509 2.915 1.00 0.11 C ATOM 264 C LEU A 19 -20.849 -5.727 3.596 1.00 0.15 C ATOM 265 O LEU A 19 -21.776 -5.619 4.375 1.00 0.21 O ATOM 266 CB LEU A 19 -18.802 -4.314 3.487 1.00 0.12 C ATOM 267 CG LEU A 19 -17.781 -4.911 2.540 1.00 0.25 C ATOM 268 CD1 LEU A 19 -17.525 -3.945 1.383 1.00 0.26 C ATOM 269 CD2 LEU A 19 -16.471 -5.149 3.300 1.00 0.40 C ATOM 0 H LEU A 19 -20.492 -2.650 3.893 1.00 0.30 H new ATOM 0 HA LEU A 19 -20.256 -4.742 1.851 1.00 0.11 H new ATOM 0 HB2 LEU A 19 -18.601 -3.252 3.632 1.00 0.12 H new ATOM 0 HB3 LEU A 19 -18.727 -4.789 4.465 1.00 0.12 H new ATOM 0 HG LEU A 19 -18.158 -5.855 2.146 1.00 0.25 H new ATOM 0 HD11 LEU A 19 -16.790 -4.377 0.704 1.00 0.26 H new ATOM 0 HD12 LEU A 19 -18.456 -3.767 0.845 1.00 0.26 H new ATOM 0 HD13 LEU A 19 -17.146 -3.001 1.774 1.00 0.26 H new ATOM 0 HD21 LEU A 19 -15.731 -5.579 2.624 1.00 0.40 H new ATOM 0 HD22 LEU A 19 -16.099 -4.201 3.690 1.00 0.40 H new ATOM 0 HD23 LEU A 19 -16.650 -5.836 4.127 1.00 0.40 H new ATOM 281 N GLY A 20 -20.305 -6.878 3.244 1.00 0.14 N ATOM 282 CA GLY A 20 -20.783 -8.185 3.796 1.00 0.13 C ATOM 283 C GLY A 20 -19.680 -9.246 3.665 1.00 0.14 C ATOM 284 O GLY A 20 -19.253 -9.533 2.567 1.00 0.13 O ATOM 0 H GLY A 20 -19.533 -6.961 2.582 1.00 0.14 H new ATOM 0 HA2 GLY A 20 -21.062 -8.067 4.843 1.00 0.13 H new ATOM 0 HA3 GLY A 20 -21.676 -8.510 3.262 1.00 0.13 H new ATOM 288 N PHE A 21 -19.245 -9.828 4.764 1.00 0.13 N ATOM 289 CA PHE A 21 -18.170 -10.862 4.642 1.00 0.13 C ATOM 290 C PHE A 21 -18.310 -11.987 5.670 1.00 0.08 C ATOM 291 O PHE A 21 -19.300 -12.082 6.366 1.00 0.05 O ATOM 292 CB PHE A 21 -16.815 -10.181 4.828 1.00 0.16 C ATOM 293 CG PHE A 21 -16.902 -9.144 5.937 1.00 0.18 C ATOM 294 CD1 PHE A 21 -17.451 -7.914 5.679 1.00 0.16 C ATOM 295 CD2 PHE A 21 -16.363 -9.397 7.183 1.00 0.23 C ATOM 296 CE1 PHE A 21 -17.456 -6.936 6.643 1.00 0.19 C ATOM 297 CE2 PHE A 21 -16.354 -8.414 8.157 1.00 0.25 C ATOM 298 CZ PHE A 21 -16.909 -7.182 7.886 1.00 0.23 C ATOM 0 H PHE A 21 -19.577 -9.638 5.709 1.00 0.13 H new ATOM 0 HA PHE A 21 -18.257 -11.315 3.654 1.00 0.13 H new ATOM 0 HB2 PHE A 21 -16.056 -10.924 5.072 1.00 0.16 H new ATOM 0 HB3 PHE A 21 -16.507 -9.705 3.897 1.00 0.16 H new ATOM 0 HD1 PHE A 21 -17.883 -7.713 4.710 1.00 0.16 H new ATOM 0 HD2 PHE A 21 -15.945 -10.369 7.399 1.00 0.23 H new ATOM 0 HE1 PHE A 21 -17.890 -5.971 6.428 1.00 0.19 H new ATOM 0 HE2 PHE A 21 -15.915 -8.611 9.124 1.00 0.25 H new ATOM 0 HZ PHE A 21 -16.916 -6.412 8.643 1.00 0.23 H new ATOM 308 N ARG A 22 -17.295 -12.823 5.734 1.00 0.08 N ATOM 309 CA ARG A 22 -17.327 -13.959 6.697 1.00 0.06 C ATOM 310 C ARG A 22 -15.977 -14.174 7.383 1.00 0.06 C ATOM 311 O ARG A 22 -14.962 -14.220 6.721 1.00 0.13 O ATOM 312 CB ARG A 22 -17.655 -15.237 5.912 1.00 0.14 C ATOM 313 CG ARG A 22 -19.094 -15.174 5.390 1.00 0.66 C ATOM 314 CD ARG A 22 -20.078 -15.181 6.565 1.00 1.24 C ATOM 315 NE ARG A 22 -21.317 -15.901 6.152 1.00 2.32 N ATOM 316 CZ ARG A 22 -22.240 -15.262 5.485 1.00 3.08 C ATOM 317 NH1 ARG A 22 -21.884 -14.505 4.482 1.00 4.57 N ATOM 318 NH2 ARG A 22 -23.489 -15.402 5.839 1.00 2.51 N ATOM 0 H ARG A 22 -16.453 -12.762 5.161 1.00 0.08 H new ATOM 0 HA ARG A 22 -18.071 -13.732 7.461 1.00 0.06 H new ATOM 0 HB2 ARG A 22 -16.961 -15.350 5.079 1.00 0.14 H new ATOM 0 HB3 ARG A 22 -17.529 -16.110 6.553 1.00 0.14 H new ATOM 0 HG2 ARG A 22 -19.234 -14.273 4.793 1.00 0.66 H new ATOM 0 HG3 ARG A 22 -19.290 -16.023 4.736 1.00 0.66 H new ATOM 0 HD2 ARG A 22 -19.629 -15.669 7.430 1.00 1.24 H new ATOM 0 HD3 ARG A 22 -20.317 -14.160 6.863 1.00 1.24 H new ATOM 0 HE ARG A 22 -21.442 -16.885 6.389 1.00 2.32 H new ATOM 0 HH11 ARG A 22 -20.899 -14.421 4.231 1.00 4.57 H new ATOM 0 HH12 ARG A 22 -22.591 -13.998 3.949 1.00 4.57 H new ATOM 0 HH21 ARG A 22 -23.732 -16.004 6.626 1.00 2.51 H new ATOM 0 HH22 ARG A 22 -24.222 -14.910 5.328 1.00 2.51 H new ATOM 332 N ARG A 23 -16.009 -14.266 8.705 1.00 0.05 N ATOM 333 CA ARG A 23 -14.782 -14.483 9.508 1.00 0.09 C ATOM 334 C ARG A 23 -13.605 -14.979 8.683 1.00 0.09 C ATOM 335 O ARG A 23 -13.731 -15.852 7.846 1.00 0.08 O ATOM 336 CB ARG A 23 -15.129 -15.589 10.520 1.00 0.14 C ATOM 337 CG ARG A 23 -14.602 -15.267 11.913 1.00 0.23 C ATOM 338 CD ARG A 23 -13.290 -16.019 12.153 1.00 1.88 C ATOM 339 NE ARG A 23 -12.789 -15.696 13.520 1.00 1.30 N ATOM 340 CZ ARG A 23 -11.505 -15.728 13.756 1.00 2.04 C ATOM 341 NH1 ARG A 23 -10.800 -14.651 13.547 1.00 2.34 N ATOM 342 NH2 ARG A 23 -10.970 -16.834 14.192 1.00 2.88 N ATOM 0 H ARG A 23 -16.864 -14.196 9.257 1.00 0.05 H new ATOM 0 HA ARG A 23 -14.487 -13.535 9.958 1.00 0.09 H new ATOM 0 HB2 ARG A 23 -16.211 -15.718 10.561 1.00 0.14 H new ATOM 0 HB3 ARG A 23 -14.708 -16.536 10.182 1.00 0.14 H new ATOM 0 HG2 ARG A 23 -14.441 -14.194 12.013 1.00 0.23 H new ATOM 0 HG3 ARG A 23 -15.338 -15.550 12.666 1.00 0.23 H new ATOM 0 HD2 ARG A 23 -13.448 -17.093 12.054 1.00 1.88 H new ATOM 0 HD3 ARG A 23 -12.551 -15.735 11.404 1.00 1.88 H new ATOM 0 HE ARG A 23 -13.443 -15.452 14.264 1.00 1.30 H new ATOM 0 HH11 ARG A 23 -11.253 -13.803 13.205 1.00 2.34 H new ATOM 0 HH12 ARG A 23 -9.796 -14.656 13.725 1.00 2.34 H new ATOM 0 HH21 ARG A 23 -11.553 -17.657 14.344 1.00 2.88 H new ATOM 0 HH22 ARG A 23 -9.969 -16.876 14.381 1.00 2.88 H new ATOM 356 N GLY A 24 -12.479 -14.422 8.971 1.00 0.14 N ATOM 357 CA GLY A 24 -11.245 -14.818 8.237 1.00 0.18 C ATOM 358 C GLY A 24 -11.166 -14.020 6.943 1.00 0.16 C ATOM 359 O GLY A 24 -10.107 -13.859 6.371 1.00 0.26 O ATOM 0 H GLY A 24 -12.349 -13.705 9.685 1.00 0.14 H new ATOM 0 HA2 GLY A 24 -10.364 -14.630 8.851 1.00 0.18 H new ATOM 0 HA3 GLY A 24 -11.261 -15.886 8.021 1.00 0.18 H new ATOM 363 N ASP A 25 -12.297 -13.532 6.509 1.00 0.09 N ATOM 364 CA ASP A 25 -12.303 -12.744 5.259 1.00 0.09 C ATOM 365 C ASP A 25 -11.509 -11.474 5.500 1.00 0.08 C ATOM 366 O ASP A 25 -11.860 -10.678 6.347 1.00 0.13 O ATOM 367 CB ASP A 25 -13.747 -12.368 4.923 1.00 0.09 C ATOM 368 CG ASP A 25 -14.427 -13.537 4.206 1.00 0.36 C ATOM 369 OD1 ASP A 25 -13.856 -14.614 4.261 1.00 0.51 O ATOM 370 OD2 ASP A 25 -15.480 -13.286 3.643 1.00 1.11 O ATOM 0 H ASP A 25 -13.203 -13.647 6.964 1.00 0.09 H new ATOM 0 HA ASP A 25 -11.868 -13.317 4.440 1.00 0.09 H new ATOM 0 HB2 ASP A 25 -14.291 -12.121 5.835 1.00 0.09 H new ATOM 0 HB3 ASP A 25 -13.765 -11.480 4.291 1.00 0.09 H new ATOM 375 N PHE A 26 -10.456 -11.296 4.765 1.00 0.06 N ATOM 376 CA PHE A 26 -9.658 -10.087 4.964 1.00 0.09 C ATOM 377 C PHE A 26 -10.303 -8.859 4.351 1.00 0.11 C ATOM 378 O PHE A 26 -10.423 -8.753 3.148 1.00 0.18 O ATOM 379 CB PHE A 26 -8.312 -10.307 4.283 1.00 0.09 C ATOM 380 CG PHE A 26 -7.675 -11.609 4.775 1.00 0.30 C ATOM 381 CD1 PHE A 26 -8.053 -12.826 4.236 1.00 0.48 C ATOM 382 CD2 PHE A 26 -6.706 -11.583 5.760 1.00 0.52 C ATOM 383 CE1 PHE A 26 -7.468 -13.996 4.675 1.00 0.73 C ATOM 384 CE2 PHE A 26 -6.121 -12.753 6.199 1.00 0.77 C ATOM 385 CZ PHE A 26 -6.502 -13.959 5.655 1.00 0.84 C ATOM 0 H PHE A 26 -10.123 -11.935 4.043 1.00 0.06 H new ATOM 0 HA PHE A 26 -9.562 -9.912 6.036 1.00 0.09 H new ATOM 0 HB2 PHE A 26 -8.446 -10.345 3.202 1.00 0.09 H new ATOM 0 HB3 PHE A 26 -7.649 -9.468 4.493 1.00 0.09 H new ATOM 0 HD1 PHE A 26 -8.811 -12.860 3.467 1.00 0.48 H new ATOM 0 HD2 PHE A 26 -6.404 -10.639 6.190 1.00 0.52 H new ATOM 0 HE1 PHE A 26 -7.768 -14.942 4.249 1.00 0.73 H new ATOM 0 HE2 PHE A 26 -5.364 -12.723 6.969 1.00 0.77 H new ATOM 0 HZ PHE A 26 -6.043 -14.875 5.997 1.00 0.84 H new ATOM 395 N ILE A 27 -10.716 -7.949 5.192 1.00 0.06 N ATOM 396 CA ILE A 27 -11.340 -6.734 4.663 1.00 0.07 C ATOM 397 C ILE A 27 -10.229 -5.832 4.142 1.00 0.07 C ATOM 398 O ILE A 27 -9.138 -5.852 4.683 1.00 0.07 O ATOM 399 CB ILE A 27 -12.113 -6.002 5.808 1.00 0.10 C ATOM 400 CG1 ILE A 27 -13.543 -5.821 5.408 1.00 0.11 C ATOM 401 CG2 ILE A 27 -11.522 -4.593 6.038 1.00 0.13 C ATOM 402 CD1 ILE A 27 -14.238 -7.164 5.644 1.00 0.15 C ATOM 0 H ILE A 27 -10.644 -8.005 6.208 1.00 0.06 H new ATOM 0 HA ILE A 27 -12.042 -6.979 3.866 1.00 0.07 H new ATOM 0 HB ILE A 27 -12.029 -6.603 6.713 1.00 0.10 H new ATOM 0 HG12 ILE A 27 -14.013 -5.033 5.997 1.00 0.11 H new ATOM 0 HG13 ILE A 27 -13.618 -5.525 4.362 1.00 0.11 H new ATOM 0 HG21 ILE A 27 -12.070 -4.095 6.838 1.00 0.13 H new ATOM 0 HG22 ILE A 27 -10.472 -4.680 6.317 1.00 0.13 H new ATOM 0 HG23 ILE A 27 -11.607 -4.009 5.122 1.00 0.13 H new ATOM 0 HD11 ILE A 27 -15.289 -7.084 5.366 1.00 0.15 H new ATOM 0 HD12 ILE A 27 -13.760 -7.933 5.037 1.00 0.15 H new ATOM 0 HD13 ILE A 27 -14.161 -7.433 6.697 1.00 0.15 H new ATOM 414 N HIS A 28 -10.498 -5.075 3.115 1.00 0.07 N ATOM 415 CA HIS A 28 -9.440 -4.182 2.592 1.00 0.07 C ATOM 416 C HIS A 28 -9.754 -2.786 3.041 1.00 0.06 C ATOM 417 O HIS A 28 -10.575 -2.112 2.468 1.00 0.08 O ATOM 418 CB HIS A 28 -9.389 -4.206 1.074 1.00 0.06 C ATOM 419 CG HIS A 28 -8.152 -3.408 0.651 1.00 0.07 C ATOM 420 ND1 HIS A 28 -6.859 -3.447 1.152 1.00 0.19 N flip ATOM 421 CD2 HIS A 28 -8.130 -2.500 -0.233 1.00 0.07 C flip ATOM 422 CE1 HIS A 28 -6.104 -2.534 0.526 1.00 0.21 C flip ATOM 423 NE2 HIS A 28 -6.959 -1.983 -0.320 1.00 0.09 N flip ATOM 0 H HIS A 28 -11.392 -5.039 2.625 1.00 0.07 H new ATOM 0 HA HIS A 28 -8.474 -4.520 2.968 1.00 0.07 H new ATOM 0 HB2 HIS A 28 -9.330 -5.231 0.707 1.00 0.06 H new ATOM 0 HB3 HIS A 28 -10.293 -3.768 0.651 1.00 0.06 H new ATOM 0 HD1 HIS A 28 -6.532 -4.076 1.886 1.00 0.19 H new ATOM 0 HD2 HIS A 28 -8.979 -2.203 -0.830 1.00 0.07 H new ATOM 0 HE1 HIS A 28 -5.059 -2.305 0.675 1.00 0.21 H new ATOM 431 N VAL A 29 -9.062 -2.381 4.040 1.00 0.08 N ATOM 432 CA VAL A 29 -9.286 -1.026 4.584 1.00 0.09 C ATOM 433 C VAL A 29 -8.812 0.044 3.622 1.00 0.09 C ATOM 434 O VAL A 29 -7.645 0.372 3.551 1.00 0.26 O ATOM 435 CB VAL A 29 -8.538 -0.904 5.916 1.00 0.07 C ATOM 436 CG1 VAL A 29 -9.073 0.321 6.664 1.00 0.10 C ATOM 437 CG2 VAL A 29 -8.797 -2.160 6.775 1.00 0.12 C ATOM 0 H VAL A 29 -8.343 -2.928 4.513 1.00 0.08 H new ATOM 0 HA VAL A 29 -10.355 -0.879 4.735 1.00 0.09 H new ATOM 0 HB VAL A 29 -7.469 -0.804 5.729 1.00 0.07 H new ATOM 0 HG11 VAL A 29 -8.551 0.423 7.615 1.00 0.10 H new ATOM 0 HG12 VAL A 29 -8.909 1.215 6.062 1.00 0.10 H new ATOM 0 HG13 VAL A 29 -10.140 0.198 6.847 1.00 0.10 H new ATOM 0 HG21 VAL A 29 -8.264 -2.070 7.721 1.00 0.12 H new ATOM 0 HG22 VAL A 29 -9.866 -2.255 6.968 1.00 0.12 H new ATOM 0 HG23 VAL A 29 -8.445 -3.044 6.243 1.00 0.12 H new ATOM 447 N MET A 30 -9.759 0.571 2.907 1.00 0.17 N ATOM 448 CA MET A 30 -9.453 1.631 1.919 1.00 0.19 C ATOM 449 C MET A 30 -9.292 2.984 2.603 1.00 0.21 C ATOM 450 O MET A 30 -8.546 3.824 2.141 1.00 0.20 O ATOM 451 CB MET A 30 -10.636 1.725 0.942 1.00 0.27 C ATOM 452 CG MET A 30 -10.636 0.527 -0.014 1.00 1.62 C ATOM 453 SD MET A 30 -10.596 0.891 -1.786 1.00 1.45 S ATOM 454 CE MET A 30 -10.768 -0.811 -2.373 1.00 1.38 C ATOM 0 H MET A 30 -10.743 0.309 2.966 1.00 0.17 H new ATOM 0 HA MET A 30 -8.524 1.382 1.406 1.00 0.19 H new ATOM 0 HB2 MET A 30 -11.573 1.755 1.498 1.00 0.27 H new ATOM 0 HB3 MET A 30 -10.573 2.653 0.373 1.00 0.27 H new ATOM 0 HG2 MET A 30 -9.774 -0.096 0.223 1.00 1.62 H new ATOM 0 HG3 MET A 30 -11.526 -0.069 0.190 1.00 1.62 H new ATOM 0 HE1 MET A 30 -11.539 -0.854 -3.143 1.00 1.38 H new ATOM 0 HE2 MET A 30 -9.819 -1.150 -2.790 1.00 1.38 H new ATOM 0 HE3 MET A 30 -11.050 -1.456 -1.541 1.00 1.38 H new ATOM 464 N ASP A 31 -9.984 3.181 3.691 1.00 0.26 N ATOM 465 CA ASP A 31 -9.851 4.490 4.385 1.00 0.31 C ATOM 466 C ASP A 31 -10.691 4.524 5.648 1.00 0.25 C ATOM 467 O ASP A 31 -11.904 4.478 5.585 1.00 0.17 O ATOM 468 CB ASP A 31 -10.358 5.588 3.438 1.00 0.43 C ATOM 469 CG ASP A 31 -9.196 6.505 3.049 1.00 1.26 C ATOM 470 OD1 ASP A 31 -8.603 7.048 3.967 1.00 2.29 O ATOM 471 OD2 ASP A 31 -8.970 6.615 1.855 1.00 1.39 O ATOM 0 H ASP A 31 -10.621 2.510 4.121 1.00 0.26 H new ATOM 0 HA ASP A 31 -8.806 4.643 4.654 1.00 0.31 H new ATOM 0 HB2 ASP A 31 -10.796 5.140 2.546 1.00 0.43 H new ATOM 0 HB3 ASP A 31 -11.145 6.166 3.923 1.00 0.43 H new ATOM 476 N ASN A 32 -10.043 4.610 6.772 1.00 0.45 N ATOM 477 CA ASN A 32 -10.822 4.649 8.026 1.00 0.46 C ATOM 478 C ASN A 32 -11.806 5.811 7.983 1.00 0.41 C ATOM 479 O ASN A 32 -11.410 6.960 8.053 1.00 0.68 O ATOM 480 CB ASN A 32 -9.862 4.832 9.208 1.00 0.80 C ATOM 481 CG ASN A 32 -8.912 5.994 8.918 1.00 1.15 C ATOM 482 OD1 ASN A 32 -8.979 6.626 7.882 1.00 1.08 O ATOM 483 ND2 ASN A 32 -8.012 6.305 9.810 1.00 1.56 N ATOM 0 H ASN A 32 -9.029 4.654 6.873 1.00 0.45 H new ATOM 0 HA ASN A 32 -11.375 3.717 8.142 1.00 0.46 H new ATOM 0 HB2 ASN A 32 -10.425 5.028 10.121 1.00 0.80 H new ATOM 0 HB3 ASN A 32 -9.294 3.917 9.374 1.00 0.80 H new ATOM 0 HD21 ASN A 32 -7.368 7.076 9.637 1.00 1.56 H new ATOM 0 HD22 ASN A 32 -7.953 5.777 10.681 1.00 1.56 H new ATOM 490 N SER A 33 -13.070 5.499 7.878 1.00 0.29 N ATOM 491 CA SER A 33 -14.078 6.586 7.825 1.00 0.64 C ATOM 492 C SER A 33 -14.605 6.942 9.203 1.00 0.67 C ATOM 493 O SER A 33 -14.832 8.100 9.499 1.00 1.60 O ATOM 494 CB SER A 33 -15.252 6.117 6.959 1.00 0.80 C ATOM 495 OG SER A 33 -16.050 5.351 7.850 1.00 3.16 O ATOM 0 H SER A 33 -13.441 4.550 7.827 1.00 0.29 H new ATOM 0 HA SER A 33 -13.600 7.472 7.408 1.00 0.64 H new ATOM 0 HB2 SER A 33 -15.808 6.960 6.549 1.00 0.80 H new ATOM 0 HB3 SER A 33 -14.911 5.519 6.114 1.00 0.80 H new ATOM 0 HG SER A 33 -16.391 4.559 7.385 1.00 3.16 H new ATOM 501 N ASP A 34 -14.791 5.945 10.016 1.00 0.44 N ATOM 502 CA ASP A 34 -15.303 6.203 11.380 1.00 0.43 C ATOM 503 C ASP A 34 -14.570 5.337 12.407 1.00 0.34 C ATOM 504 O ASP A 34 -13.929 4.365 12.067 1.00 0.31 O ATOM 505 CB ASP A 34 -16.789 5.822 11.398 1.00 0.39 C ATOM 506 CG ASP A 34 -17.640 7.090 11.302 1.00 0.64 C ATOM 507 OD1 ASP A 34 -17.310 7.897 10.449 1.00 0.74 O ATOM 508 OD2 ASP A 34 -18.571 7.179 12.086 1.00 0.72 O ATOM 0 H ASP A 34 -14.611 4.966 9.794 1.00 0.44 H new ATOM 0 HA ASP A 34 -15.151 7.252 11.634 1.00 0.43 H new ATOM 0 HB2 ASP A 34 -17.015 5.155 10.566 1.00 0.39 H new ATOM 0 HB3 ASP A 34 -17.026 5.280 12.314 1.00 0.39 H new ATOM 513 N PRO A 35 -14.660 5.720 13.652 1.00 0.39 N ATOM 514 CA PRO A 35 -14.004 4.969 14.728 1.00 0.32 C ATOM 515 C PRO A 35 -14.453 3.506 14.737 1.00 0.23 C ATOM 516 O PRO A 35 -13.665 2.612 14.509 1.00 0.21 O ATOM 517 CB PRO A 35 -14.483 5.663 16.016 1.00 0.33 C ATOM 518 CG PRO A 35 -15.524 6.735 15.599 1.00 0.51 C ATOM 519 CD PRO A 35 -15.380 6.931 14.098 1.00 0.56 C ATOM 0 HA PRO A 35 -12.920 4.962 14.616 1.00 0.32 H new ATOM 0 HB2 PRO A 35 -14.928 4.940 16.700 1.00 0.33 H new ATOM 0 HB3 PRO A 35 -13.645 6.123 16.540 1.00 0.33 H new ATOM 0 HG2 PRO A 35 -16.534 6.411 15.851 1.00 0.51 H new ATOM 0 HG3 PRO A 35 -15.348 7.671 16.129 1.00 0.51 H new ATOM 0 HD2 PRO A 35 -16.351 7.021 13.611 1.00 0.56 H new ATOM 0 HD3 PRO A 35 -14.821 7.837 13.865 1.00 0.56 H new ATOM 527 N ASN A 36 -15.715 3.293 14.999 1.00 0.20 N ATOM 528 CA ASN A 36 -16.226 1.896 15.026 1.00 0.15 C ATOM 529 C ASN A 36 -16.730 1.465 13.648 1.00 0.12 C ATOM 530 O ASN A 36 -17.246 0.376 13.489 1.00 0.13 O ATOM 531 CB ASN A 36 -17.386 1.816 16.027 1.00 0.17 C ATOM 532 CG ASN A 36 -17.885 0.371 16.102 1.00 0.22 C ATOM 533 OD1 ASN A 36 -17.094 -0.595 15.716 1.00 0.39 O flip ATOM 534 ND2 ASN A 36 -18.998 0.106 16.512 1.00 0.24 N flip ATOM 0 H ASN A 36 -16.406 4.018 15.193 1.00 0.20 H new ATOM 0 HA ASN A 36 -15.412 1.233 15.319 1.00 0.15 H new ATOM 0 HB2 ASN A 36 -17.058 2.152 17.011 1.00 0.17 H new ATOM 0 HB3 ASN A 36 -18.195 2.478 15.718 1.00 0.17 H new ATOM 0 HD21 ASN A 36 -19.621 0.854 16.815 1.00 0.24 H new ATOM 0 HD22 ASN A 36 -19.309 -0.865 16.553 1.00 0.24 H new ATOM 541 N TRP A 37 -16.561 2.329 12.676 1.00 0.13 N ATOM 542 CA TRP A 37 -17.013 2.007 11.309 1.00 0.19 C ATOM 543 C TRP A 37 -15.960 2.482 10.320 1.00 0.16 C ATOM 544 O TRP A 37 -15.389 3.534 10.486 1.00 0.15 O ATOM 545 CB TRP A 37 -18.342 2.704 11.036 1.00 0.29 C ATOM 546 CG TRP A 37 -19.455 1.810 11.567 1.00 0.33 C ATOM 547 CD1 TRP A 37 -19.823 1.778 12.846 1.00 0.38 C ATOM 548 CD2 TRP A 37 -20.197 0.970 10.852 1.00 0.33 C ATOM 549 NE1 TRP A 37 -20.826 0.898 12.865 1.00 0.40 N ATOM 550 CE2 TRP A 37 -21.125 0.346 11.666 1.00 0.37 C ATOM 551 CE3 TRP A 37 -20.127 0.649 9.516 1.00 0.29 C ATOM 552 CZ2 TRP A 37 -21.987 -0.590 11.140 1.00 0.37 C ATOM 553 CZ3 TRP A 37 -20.991 -0.295 8.990 1.00 0.29 C ATOM 554 CH2 TRP A 37 -21.921 -0.910 9.802 1.00 0.32 C ATOM 0 H TRP A 37 -16.126 3.245 12.783 1.00 0.13 H new ATOM 0 HA TRP A 37 -17.152 0.931 11.203 1.00 0.19 H new ATOM 0 HB2 TRP A 37 -18.369 3.678 11.524 1.00 0.29 H new ATOM 0 HB3 TRP A 37 -18.469 2.879 9.968 1.00 0.29 H new ATOM 0 HD1 TRP A 37 -19.407 2.334 13.674 1.00 0.38 H new ATOM 0 HE1 TRP A 37 -21.330 0.659 13.719 1.00 0.40 H new ATOM 0 HE3 TRP A 37 -19.400 1.132 8.880 1.00 0.29 H new ATOM 0 HZ2 TRP A 37 -22.714 -1.073 11.776 1.00 0.37 H new ATOM 0 HZ3 TRP A 37 -20.937 -0.551 7.942 1.00 0.29 H new ATOM 0 HH2 TRP A 37 -22.598 -1.643 9.388 1.00 0.32 H new ATOM 565 N TRP A 38 -15.732 1.707 9.307 1.00 0.15 N ATOM 566 CA TRP A 38 -14.709 2.096 8.296 1.00 0.12 C ATOM 567 C TRP A 38 -15.175 1.806 6.874 1.00 0.13 C ATOM 568 O TRP A 38 -16.280 1.357 6.664 1.00 0.20 O ATOM 569 CB TRP A 38 -13.476 1.238 8.559 1.00 0.08 C ATOM 570 CG TRP A 38 -12.543 1.842 9.628 1.00 0.18 C ATOM 571 CD1 TRP A 38 -12.590 3.087 10.185 1.00 0.17 C ATOM 572 CD2 TRP A 38 -11.481 1.200 10.075 1.00 0.37 C ATOM 573 NE1 TRP A 38 -11.497 3.102 10.967 1.00 0.36 N ATOM 574 CE2 TRP A 38 -10.747 1.969 10.945 1.00 0.51 C ATOM 575 CE3 TRP A 38 -11.083 -0.070 9.737 1.00 0.45 C ATOM 576 CZ2 TRP A 38 -9.576 1.461 11.477 1.00 0.75 C ATOM 577 CZ3 TRP A 38 -9.915 -0.583 10.265 1.00 0.68 C ATOM 578 CH2 TRP A 38 -9.159 0.185 11.135 1.00 0.84 C ATOM 0 H TRP A 38 -16.206 0.821 9.130 1.00 0.15 H new ATOM 0 HA TRP A 38 -14.515 3.165 8.382 1.00 0.12 H new ATOM 0 HB2 TRP A 38 -13.792 0.245 8.879 1.00 0.08 H new ATOM 0 HB3 TRP A 38 -12.922 1.112 7.629 1.00 0.08 H new ATOM 0 HD1 TRP A 38 -13.323 3.866 10.035 1.00 0.17 H new ATOM 0 HE1 TRP A 38 -11.247 3.909 11.538 1.00 0.36 H new ATOM 0 HE3 TRP A 38 -11.680 -0.664 9.062 1.00 0.45 H new ATOM 0 HZ2 TRP A 38 -8.988 2.058 12.158 1.00 0.75 H new ATOM 0 HZ3 TRP A 38 -9.592 -1.579 10.001 1.00 0.68 H new ATOM 0 HH2 TRP A 38 -8.243 -0.212 11.547 1.00 0.84 H new ATOM 589 N LYS A 39 -14.305 2.080 5.927 1.00 0.07 N ATOM 590 CA LYS A 39 -14.639 1.837 4.501 1.00 0.07 C ATOM 591 C LYS A 39 -13.566 0.928 3.927 1.00 0.10 C ATOM 592 O LYS A 39 -12.393 1.235 4.000 1.00 0.14 O ATOM 593 CB LYS A 39 -14.635 3.177 3.753 1.00 0.07 C ATOM 594 CG LYS A 39 -14.596 2.911 2.246 1.00 0.10 C ATOM 595 CD LYS A 39 -15.243 4.081 1.499 1.00 0.14 C ATOM 596 CE LYS A 39 -16.723 3.769 1.262 1.00 0.21 C ATOM 597 NZ LYS A 39 -17.468 5.007 0.898 1.00 0.31 N ATOM 0 H LYS A 39 -13.374 2.464 6.091 1.00 0.07 H new ATOM 0 HA LYS A 39 -15.622 1.376 4.401 1.00 0.07 H new ATOM 0 HB2 LYS A 39 -15.524 3.753 4.010 1.00 0.07 H new ATOM 0 HB3 LYS A 39 -13.772 3.772 4.052 1.00 0.07 H new ATOM 0 HG2 LYS A 39 -13.565 2.782 1.916 1.00 0.10 H new ATOM 0 HG3 LYS A 39 -15.123 1.985 2.017 1.00 0.10 H new ATOM 0 HD2 LYS A 39 -15.141 4.999 2.078 1.00 0.14 H new ATOM 0 HD3 LYS A 39 -14.737 4.246 0.548 1.00 0.14 H new ATOM 0 HE2 LYS A 39 -16.822 3.031 0.466 1.00 0.21 H new ATOM 0 HE3 LYS A 39 -17.156 3.328 2.160 1.00 0.21 H new ATOM 0 HZ1 LYS A 39 -18.470 4.776 0.741 1.00 0.31 H new ATOM 0 HZ2 LYS A 39 -17.389 5.699 1.670 1.00 0.31 H new ATOM 0 HZ3 LYS A 39 -17.066 5.411 0.028 1.00 0.31 H new ATOM 611 N GLY A 40 -13.970 -0.178 3.367 1.00 0.07 N ATOM 612 CA GLY A 40 -12.971 -1.090 2.809 1.00 0.08 C ATOM 613 C GLY A 40 -13.624 -1.930 1.748 1.00 0.07 C ATOM 614 O GLY A 40 -14.494 -1.470 1.037 1.00 0.10 O ATOM 0 H GLY A 40 -14.942 -0.476 3.279 1.00 0.07 H new ATOM 0 HA2 GLY A 40 -12.139 -0.526 2.386 1.00 0.08 H new ATOM 0 HA3 GLY A 40 -12.559 -1.725 3.593 1.00 0.08 H new ATOM 618 N ALA A 41 -13.199 -3.145 1.659 1.00 0.05 N ATOM 619 CA ALA A 41 -13.794 -4.019 0.642 1.00 0.08 C ATOM 620 C ALA A 41 -13.474 -5.478 0.899 1.00 0.13 C ATOM 621 O ALA A 41 -12.717 -5.799 1.789 1.00 0.13 O ATOM 622 CB ALA A 41 -13.206 -3.581 -0.686 1.00 0.05 C ATOM 0 H ALA A 41 -12.474 -3.565 2.240 1.00 0.05 H new ATOM 0 HA ALA A 41 -14.881 -3.934 0.656 1.00 0.08 H new ATOM 0 HB1 ALA A 41 -13.614 -4.199 -1.486 1.00 0.05 H new ATOM 0 HB2 ALA A 41 -13.459 -2.537 -0.869 1.00 0.05 H new ATOM 0 HB3 ALA A 41 -12.122 -3.692 -0.658 1.00 0.05 H new ATOM 628 N CYS A 42 -14.059 -6.349 0.126 1.00 0.19 N ATOM 629 CA CYS A 42 -13.750 -7.788 0.376 1.00 0.26 C ATOM 630 C CYS A 42 -14.185 -8.734 -0.749 1.00 0.30 C ATOM 631 O CYS A 42 -13.521 -8.840 -1.761 1.00 0.23 O ATOM 632 CB CYS A 42 -14.472 -8.189 1.661 1.00 0.30 C ATOM 633 SG CYS A 42 -14.528 -9.952 2.078 1.00 0.41 S ATOM 0 H CYS A 42 -14.708 -6.145 -0.634 1.00 0.19 H new ATOM 0 HA CYS A 42 -12.666 -7.883 0.444 1.00 0.26 H new ATOM 0 HB2 CYS A 42 -13.999 -7.663 2.490 1.00 0.30 H new ATOM 0 HB3 CYS A 42 -15.498 -7.826 1.597 1.00 0.30 H new ATOM 0 HG CYS A 42 -15.754 -10.377 2.002 1.00 0.41 H new ATOM 639 N HIS A 43 -15.276 -9.430 -0.511 1.00 0.57 N ATOM 640 CA HIS A 43 -15.812 -10.397 -1.523 1.00 0.76 C ATOM 641 C HIS A 43 -15.496 -9.991 -2.959 1.00 1.16 C ATOM 642 O HIS A 43 -15.346 -10.832 -3.824 1.00 2.82 O ATOM 643 CB HIS A 43 -17.335 -10.472 -1.360 1.00 0.34 C ATOM 644 CG HIS A 43 -17.871 -9.115 -0.905 1.00 0.16 C ATOM 645 ND1 HIS A 43 -18.460 -8.276 -1.653 1.00 0.43 N ATOM 646 CD2 HIS A 43 -17.857 -8.530 0.347 1.00 0.18 C ATOM 647 CE1 HIS A 43 -18.807 -7.241 -0.985 1.00 0.61 C ATOM 648 NE2 HIS A 43 -18.457 -7.328 0.290 1.00 0.49 N ATOM 0 H HIS A 43 -15.821 -9.367 0.349 1.00 0.57 H new ATOM 0 HA HIS A 43 -15.334 -11.360 -1.344 1.00 0.76 H new ATOM 0 HB2 HIS A 43 -17.798 -10.759 -2.304 1.00 0.34 H new ATOM 0 HB3 HIS A 43 -17.595 -11.240 -0.631 1.00 0.34 H new ATOM 0 HD1 HIS A 43 -18.633 -8.408 -2.649 1.00 0.43 H new ATOM 0 HD2 HIS A 43 -17.429 -8.971 1.235 1.00 0.18 H new ATOM 0 HE1 HIS A 43 -19.325 -6.395 -1.411 1.00 0.61 H new ATOM 656 N GLY A 44 -15.411 -8.719 -3.193 1.00 0.89 N ATOM 657 CA GLY A 44 -15.106 -8.246 -4.568 1.00 0.69 C ATOM 658 C GLY A 44 -15.704 -6.859 -4.767 1.00 0.30 C ATOM 659 O GLY A 44 -15.799 -6.366 -5.873 1.00 0.45 O ATOM 0 H GLY A 44 -15.539 -7.985 -2.496 1.00 0.89 H new ATOM 0 HA2 GLY A 44 -14.028 -8.216 -4.724 1.00 0.69 H new ATOM 0 HA3 GLY A 44 -15.515 -8.940 -5.303 1.00 0.69 H new ATOM 663 N GLN A 45 -16.090 -6.263 -3.675 1.00 0.18 N ATOM 664 CA GLN A 45 -16.687 -4.910 -3.749 1.00 0.37 C ATOM 665 C GLN A 45 -16.386 -4.131 -2.486 1.00 0.28 C ATOM 666 O GLN A 45 -16.004 -4.705 -1.487 1.00 0.24 O ATOM 667 CB GLN A 45 -18.204 -5.064 -3.851 1.00 0.72 C ATOM 668 CG GLN A 45 -18.698 -4.363 -5.120 1.00 1.05 C ATOM 669 CD GLN A 45 -18.074 -5.032 -6.349 1.00 3.27 C ATOM 670 OE1 GLN A 45 -17.193 -4.489 -6.984 1.00 5.37 O ATOM 671 NE2 GLN A 45 -18.493 -6.214 -6.710 1.00 3.65 N ATOM 0 H GLN A 45 -16.016 -6.657 -2.737 1.00 0.18 H new ATOM 0 HA GLN A 45 -16.275 -4.383 -4.610 1.00 0.37 H new ATOM 0 HB2 GLN A 45 -18.473 -6.120 -3.876 1.00 0.72 H new ATOM 0 HB3 GLN A 45 -18.685 -4.633 -2.973 1.00 0.72 H new ATOM 0 HG2 GLN A 45 -19.785 -4.415 -5.177 1.00 1.05 H new ATOM 0 HG3 GLN A 45 -18.430 -3.307 -5.092 1.00 1.05 H new ATOM 0 HE21 GLN A 45 -19.233 -6.676 -6.181 1.00 3.65 H new ATOM 0 HE22 GLN A 45 -18.081 -6.676 -7.521 1.00 3.65 H new ATOM 680 N THR A 46 -16.571 -2.842 -2.546 1.00 0.25 N ATOM 681 CA THR A 46 -16.300 -2.025 -1.356 1.00 0.17 C ATOM 682 C THR A 46 -17.573 -1.733 -0.577 1.00 0.15 C ATOM 683 O THR A 46 -18.639 -2.217 -0.901 1.00 0.21 O ATOM 684 CB THR A 46 -15.737 -0.693 -1.810 1.00 0.24 C ATOM 685 OG1 THR A 46 -16.560 -0.279 -2.885 1.00 0.32 O ATOM 686 CG2 THR A 46 -14.351 -0.856 -2.420 1.00 0.25 C ATOM 0 H THR A 46 -16.896 -2.331 -3.367 1.00 0.25 H new ATOM 0 HA THR A 46 -15.607 -2.574 -0.719 1.00 0.17 H new ATOM 0 HB THR A 46 -15.695 -0.009 -0.962 1.00 0.24 H new ATOM 0 HG1 THR A 46 -16.245 0.585 -3.224 1.00 0.32 H new ATOM 0 HG21 THR A 46 -13.975 0.117 -2.735 1.00 0.25 H new ATOM 0 HG22 THR A 46 -13.675 -1.283 -1.679 1.00 0.25 H new ATOM 0 HG23 THR A 46 -14.409 -1.519 -3.283 1.00 0.25 H new ATOM 694 N GLY A 47 -17.423 -0.930 0.433 1.00 0.12 N ATOM 695 CA GLY A 47 -18.597 -0.564 1.278 1.00 0.13 C ATOM 696 C GLY A 47 -18.144 -0.271 2.709 1.00 0.12 C ATOM 697 O GLY A 47 -16.962 -0.260 2.994 1.00 0.07 O ATOM 0 H GLY A 47 -16.538 -0.508 0.714 1.00 0.12 H new ATOM 0 HA2 GLY A 47 -19.097 0.310 0.860 1.00 0.13 H new ATOM 0 HA3 GLY A 47 -19.323 -1.377 1.277 1.00 0.13 H new ATOM 701 N MET A 48 -19.094 -0.044 3.579 1.00 0.24 N ATOM 702 CA MET A 48 -18.743 0.249 4.993 1.00 0.23 C ATOM 703 C MET A 48 -18.971 -0.973 5.869 1.00 0.26 C ATOM 704 O MET A 48 -19.873 -1.751 5.636 1.00 0.28 O ATOM 705 CB MET A 48 -19.640 1.393 5.481 1.00 0.31 C ATOM 706 CG MET A 48 -19.543 2.561 4.495 1.00 0.25 C ATOM 707 SD MET A 48 -20.239 4.149 5.016 1.00 0.38 S ATOM 708 CE MET A 48 -19.064 4.498 6.349 1.00 0.41 C ATOM 0 H MET A 48 -20.092 -0.050 3.369 1.00 0.24 H new ATOM 0 HA MET A 48 -17.690 0.525 5.055 1.00 0.23 H new ATOM 0 HB2 MET A 48 -20.673 1.053 5.561 1.00 0.31 H new ATOM 0 HB3 MET A 48 -19.332 1.714 6.476 1.00 0.31 H new ATOM 0 HG2 MET A 48 -18.490 2.716 4.258 1.00 0.25 H new ATOM 0 HG3 MET A 48 -20.037 2.263 3.570 1.00 0.25 H new ATOM 0 HE1 MET A 48 -19.076 5.564 6.575 1.00 0.41 H new ATOM 0 HE2 MET A 48 -19.346 3.935 7.239 1.00 0.41 H new ATOM 0 HE3 MET A 48 -18.062 4.205 6.037 1.00 0.41 H new ATOM 718 N PHE A 49 -18.144 -1.113 6.866 1.00 0.26 N ATOM 719 CA PHE A 49 -18.287 -2.274 7.772 1.00 0.30 C ATOM 720 C PHE A 49 -17.771 -1.913 9.166 1.00 0.23 C ATOM 721 O PHE A 49 -16.853 -1.130 9.286 1.00 0.20 O ATOM 722 CB PHE A 49 -17.422 -3.428 7.240 1.00 0.31 C ATOM 723 CG PHE A 49 -15.946 -3.006 7.229 1.00 0.23 C ATOM 724 CD1 PHE A 49 -15.514 -2.012 6.374 1.00 0.20 C ATOM 725 CD2 PHE A 49 -15.029 -3.563 8.113 1.00 0.21 C ATOM 726 CE1 PHE A 49 -14.212 -1.584 6.409 1.00 0.18 C ATOM 727 CE2 PHE A 49 -13.748 -3.115 8.142 1.00 0.20 C ATOM 728 CZ PHE A 49 -13.333 -2.140 7.296 1.00 0.19 C ATOM 0 H PHE A 49 -17.380 -0.475 7.088 1.00 0.26 H new ATOM 0 HA PHE A 49 -19.338 -2.559 7.822 1.00 0.30 H new ATOM 0 HB2 PHE A 49 -17.553 -4.311 7.865 1.00 0.31 H new ATOM 0 HB3 PHE A 49 -17.740 -3.700 6.233 1.00 0.31 H new ATOM 0 HD1 PHE A 49 -16.206 -1.569 5.673 1.00 0.20 H new ATOM 0 HD2 PHE A 49 -15.337 -4.355 8.779 1.00 0.21 H new ATOM 0 HE1 PHE A 49 -13.881 -0.807 5.736 1.00 0.18 H new ATOM 0 HE2 PHE A 49 -13.050 -3.541 8.848 1.00 0.20 H new ATOM 0 HZ PHE A 49 -12.307 -1.803 7.323 1.00 0.19 H new ATOM 738 N PRO A 50 -18.357 -2.469 10.208 1.00 0.21 N ATOM 739 CA PRO A 50 -17.893 -2.157 11.559 1.00 0.18 C ATOM 740 C PRO A 50 -16.434 -2.564 11.717 1.00 0.08 C ATOM 741 O PRO A 50 -16.074 -3.703 11.489 1.00 0.19 O ATOM 742 CB PRO A 50 -18.775 -2.992 12.488 1.00 0.25 C ATOM 743 CG PRO A 50 -19.819 -3.727 11.610 1.00 0.28 C ATOM 744 CD PRO A 50 -19.496 -3.410 10.147 1.00 0.27 C ATOM 0 HA PRO A 50 -17.959 -1.092 11.780 1.00 0.18 H new ATOM 0 HB2 PRO A 50 -18.172 -3.708 13.046 1.00 0.25 H new ATOM 0 HB3 PRO A 50 -19.271 -2.354 13.220 1.00 0.25 H new ATOM 0 HG2 PRO A 50 -19.780 -4.802 11.787 1.00 0.28 H new ATOM 0 HG3 PRO A 50 -20.828 -3.399 11.859 1.00 0.28 H new ATOM 0 HD2 PRO A 50 -19.234 -4.313 9.595 1.00 0.27 H new ATOM 0 HD3 PRO A 50 -20.352 -2.963 9.641 1.00 0.27 H new ATOM 752 N ARG A 51 -15.626 -1.629 12.110 1.00 0.20 N ATOM 753 CA ARG A 51 -14.181 -1.933 12.289 1.00 0.38 C ATOM 754 C ARG A 51 -13.957 -2.957 13.401 1.00 0.33 C ATOM 755 O ARG A 51 -12.907 -3.555 13.488 1.00 0.38 O ATOM 756 CB ARG A 51 -13.471 -0.639 12.692 1.00 0.65 C ATOM 757 CG ARG A 51 -11.970 -0.908 12.816 1.00 1.05 C ATOM 758 CD ARG A 51 -11.579 -0.961 14.294 1.00 1.02 C ATOM 759 NE ARG A 51 -10.184 -1.480 14.405 1.00 2.75 N ATOM 760 CZ ARG A 51 -9.208 -0.658 14.679 1.00 2.48 C ATOM 761 NH1 ARG A 51 -9.297 0.099 15.738 1.00 2.61 N ATOM 762 NH2 ARG A 51 -8.171 -0.622 13.888 1.00 2.69 N ATOM 0 H ARG A 51 -15.899 -0.668 12.316 1.00 0.20 H new ATOM 0 HA ARG A 51 -13.794 -2.341 11.355 1.00 0.38 H new ATOM 0 HB2 ARG A 51 -13.654 0.137 11.949 1.00 0.65 H new ATOM 0 HB3 ARG A 51 -13.867 -0.273 13.639 1.00 0.65 H new ATOM 0 HG2 ARG A 51 -11.717 -1.850 12.329 1.00 1.05 H new ATOM 0 HG3 ARG A 51 -11.407 -0.125 12.308 1.00 1.05 H new ATOM 0 HD2 ARG A 51 -11.649 0.032 14.738 1.00 1.02 H new ATOM 0 HD3 ARG A 51 -12.266 -1.605 14.843 1.00 1.02 H new ATOM 0 HE ARG A 51 -9.994 -2.473 14.267 1.00 2.75 H new ATOM 0 HH11 ARG A 51 -10.120 0.043 16.337 1.00 2.61 H new ATOM 0 HH12 ARG A 51 -8.543 0.747 15.967 1.00 2.61 H new ATOM 0 HH21 ARG A 51 -8.132 -1.230 13.070 1.00 2.69 H new ATOM 0 HH22 ARG A 51 -7.399 0.015 14.087 1.00 2.69 H new ATOM 776 N ASN A 52 -14.937 -3.137 14.243 1.00 0.25 N ATOM 777 CA ASN A 52 -14.759 -4.124 15.342 1.00 0.24 C ATOM 778 C ASN A 52 -15.077 -5.533 14.882 1.00 0.24 C ATOM 779 O ASN A 52 -14.959 -6.479 15.637 1.00 0.28 O ATOM 780 CB ASN A 52 -15.687 -3.754 16.504 1.00 0.29 C ATOM 781 CG ASN A 52 -14.861 -3.569 17.781 1.00 0.22 C ATOM 782 OD1 ASN A 52 -15.219 -4.047 18.840 1.00 1.72 O ATOM 783 ND2 ASN A 52 -13.752 -2.886 17.726 1.00 1.98 N ATOM 0 H ASN A 52 -15.835 -2.654 14.219 1.00 0.25 H new ATOM 0 HA ASN A 52 -13.716 -4.097 15.659 1.00 0.24 H new ATOM 0 HB2 ASN A 52 -16.228 -2.837 16.273 1.00 0.29 H new ATOM 0 HB3 ASN A 52 -16.432 -4.536 16.651 1.00 0.29 H new ATOM 0 HD21 ASN A 52 -13.191 -2.756 18.568 1.00 1.98 H new ATOM 0 HD22 ASN A 52 -13.445 -2.482 16.841 1.00 1.98 H new ATOM 790 N TYR A 53 -15.466 -5.643 13.653 1.00 0.21 N ATOM 791 CA TYR A 53 -15.797 -6.983 13.114 1.00 0.23 C ATOM 792 C TYR A 53 -14.588 -7.528 12.375 1.00 0.20 C ATOM 793 O TYR A 53 -14.658 -8.542 11.711 1.00 0.20 O ATOM 794 CB TYR A 53 -16.974 -6.863 12.147 1.00 0.22 C ATOM 795 CG TYR A 53 -18.256 -7.253 12.872 1.00 0.22 C ATOM 796 CD1 TYR A 53 -18.741 -6.487 13.911 1.00 0.28 C ATOM 797 CD2 TYR A 53 -18.969 -8.359 12.469 1.00 0.21 C ATOM 798 CE1 TYR A 53 -19.928 -6.820 14.528 1.00 0.37 C ATOM 799 CE2 TYR A 53 -20.150 -8.690 13.083 1.00 0.29 C ATOM 800 CZ TYR A 53 -20.642 -7.927 14.118 1.00 0.38 C ATOM 801 OH TYR A 53 -21.835 -8.259 14.730 1.00 0.49 O ATOM 0 H TYR A 53 -15.570 -4.868 12.998 1.00 0.21 H new ATOM 0 HA TYR A 53 -16.066 -7.655 13.929 1.00 0.23 H new ATOM 0 HB2 TYR A 53 -17.050 -5.842 11.772 1.00 0.22 H new ATOM 0 HB3 TYR A 53 -16.819 -7.510 11.283 1.00 0.22 H new ATOM 0 HD1 TYR A 53 -18.188 -5.621 14.243 1.00 0.28 H new ATOM 0 HD2 TYR A 53 -18.595 -8.972 11.662 1.00 0.21 H new ATOM 0 HE1 TYR A 53 -20.301 -6.210 15.338 1.00 0.37 H new ATOM 0 HE2 TYR A 53 -20.700 -9.558 12.751 1.00 0.29 H new ATOM 0 HH TYR A 53 -22.202 -9.067 14.314 1.00 0.49 H new ATOM 811 N VAL A 54 -13.499 -6.812 12.495 1.00 0.19 N ATOM 812 CA VAL A 54 -12.240 -7.234 11.825 1.00 0.15 C ATOM 813 C VAL A 54 -11.072 -7.041 12.781 1.00 0.13 C ATOM 814 O VAL A 54 -11.221 -6.431 13.821 1.00 0.22 O ATOM 815 CB VAL A 54 -11.973 -6.373 10.592 1.00 0.18 C ATOM 816 CG1 VAL A 54 -12.996 -6.696 9.495 1.00 0.17 C ATOM 817 CG2 VAL A 54 -12.045 -4.886 10.949 1.00 0.21 C ATOM 0 H VAL A 54 -13.431 -5.948 13.033 1.00 0.19 H new ATOM 0 HA VAL A 54 -12.343 -8.279 11.534 1.00 0.15 H new ATOM 0 HB VAL A 54 -10.971 -6.595 10.225 1.00 0.18 H new ATOM 0 HG11 VAL A 54 -12.798 -6.078 8.620 1.00 0.17 H new ATOM 0 HG12 VAL A 54 -12.916 -7.748 9.222 1.00 0.17 H new ATOM 0 HG13 VAL A 54 -14.001 -6.492 9.864 1.00 0.17 H new ATOM 0 HG21 VAL A 54 -11.852 -4.288 10.058 1.00 0.21 H new ATOM 0 HG22 VAL A 54 -13.037 -4.652 11.335 1.00 0.21 H new ATOM 0 HG23 VAL A 54 -11.297 -4.657 11.708 1.00 0.21 H new ATOM 827 N THR A 55 -9.939 -7.558 12.418 1.00 0.11 N ATOM 828 CA THR A 55 -8.761 -7.405 13.302 1.00 0.13 C ATOM 829 C THR A 55 -7.486 -7.277 12.448 1.00 0.14 C ATOM 830 O THR A 55 -7.383 -7.906 11.414 1.00 0.13 O ATOM 831 CB THR A 55 -8.679 -8.656 14.162 1.00 0.10 C ATOM 832 OG1 THR A 55 -7.298 -8.916 14.342 1.00 0.12 O ATOM 833 CG2 THR A 55 -9.205 -9.846 13.373 1.00 0.15 C ATOM 0 H THR A 55 -9.778 -8.076 11.554 1.00 0.11 H new ATOM 0 HA THR A 55 -8.852 -6.513 13.922 1.00 0.13 H new ATOM 0 HB THR A 55 -9.236 -8.518 15.089 1.00 0.10 H new ATOM 0 HG1 THR A 55 -7.185 -9.717 14.895 1.00 0.12 H new ATOM 0 HG21 THR A 55 -9.147 -10.744 13.988 1.00 0.15 H new ATOM 0 HG22 THR A 55 -10.242 -9.666 13.091 1.00 0.15 H new ATOM 0 HG23 THR A 55 -8.603 -9.982 12.475 1.00 0.15 H new ATOM 841 N PRO A 56 -6.530 -6.474 12.882 1.00 0.27 N ATOM 842 CA PRO A 56 -5.283 -6.296 12.120 1.00 0.35 C ATOM 843 C PRO A 56 -4.501 -7.600 11.968 1.00 0.46 C ATOM 844 O PRO A 56 -4.442 -8.407 12.874 1.00 0.70 O ATOM 845 CB PRO A 56 -4.452 -5.304 12.950 1.00 0.53 C ATOM 846 CG PRO A 56 -5.200 -5.069 14.284 1.00 0.52 C ATOM 847 CD PRO A 56 -6.594 -5.693 14.141 1.00 0.38 C ATOM 0 HA PRO A 56 -5.499 -5.949 11.110 1.00 0.35 H new ATOM 0 HB2 PRO A 56 -3.454 -5.702 13.135 1.00 0.53 H new ATOM 0 HB3 PRO A 56 -4.326 -4.365 12.411 1.00 0.53 H new ATOM 0 HG2 PRO A 56 -4.659 -5.524 15.113 1.00 0.52 H new ATOM 0 HG3 PRO A 56 -5.276 -4.003 14.499 1.00 0.52 H new ATOM 0 HD2 PRO A 56 -6.831 -6.332 14.992 1.00 0.38 H new ATOM 0 HD3 PRO A 56 -7.368 -4.927 14.093 1.00 0.38 H new ATOM 855 N VAL A 57 -3.913 -7.769 10.814 1.00 0.38 N ATOM 856 CA VAL A 57 -3.122 -9.002 10.559 1.00 0.49 C ATOM 857 C VAL A 57 -1.666 -8.772 10.947 1.00 0.66 C ATOM 858 O VAL A 57 -1.339 -7.786 11.577 1.00 2.61 O ATOM 859 CB VAL A 57 -3.163 -9.298 9.049 1.00 0.41 C ATOM 860 CG1 VAL A 57 -3.102 -10.810 8.794 1.00 0.53 C ATOM 861 CG2 VAL A 57 -4.458 -8.734 8.463 1.00 0.39 C ATOM 0 H VAL A 57 -3.948 -7.106 10.039 1.00 0.38 H new ATOM 0 HA VAL A 57 -3.537 -9.826 11.139 1.00 0.49 H new ATOM 0 HB VAL A 57 -2.302 -8.830 8.573 1.00 0.41 H new ATOM 0 HG11 VAL A 57 -3.132 -11.000 7.721 1.00 0.53 H new ATOM 0 HG12 VAL A 57 -2.177 -11.212 9.208 1.00 0.53 H new ATOM 0 HG13 VAL A 57 -3.954 -11.294 9.272 1.00 0.53 H new ATOM 0 HG21 VAL A 57 -4.493 -8.940 7.393 1.00 0.39 H new ATOM 0 HG22 VAL A 57 -5.313 -9.202 8.951 1.00 0.39 H new ATOM 0 HG23 VAL A 57 -4.492 -7.657 8.626 1.00 0.39 H new ATOM 871 N ASN A 58 -0.820 -9.684 10.566 1.00 1.40 N ATOM 872 CA ASN A 58 0.614 -9.528 10.903 1.00 1.27 C ATOM 873 C ASN A 58 1.264 -8.561 9.927 1.00 2.72 C ATOM 874 O ASN A 58 1.010 -7.372 9.958 1.00 3.37 O ATOM 875 CB ASN A 58 1.294 -10.899 10.779 1.00 3.58 C ATOM 876 CG ASN A 58 0.901 -11.768 11.978 1.00 6.03 C ATOM 877 OD1 ASN A 58 -0.058 -12.512 11.931 1.00 7.45 O ATOM 878 ND2 ASN A 58 1.618 -11.704 13.067 1.00 6.98 N ATOM 0 H ASN A 58 -1.059 -10.524 10.040 1.00 1.40 H new ATOM 0 HA ASN A 58 0.718 -9.142 11.917 1.00 1.27 H new ATOM 0 HB2 ASN A 58 0.994 -11.384 9.850 1.00 3.58 H new ATOM 0 HB3 ASN A 58 2.377 -10.779 10.741 1.00 3.58 H new ATOM 0 HD21 ASN A 58 1.372 -12.277 13.874 1.00 6.98 H new ATOM 0 HD22 ASN A 58 2.424 -11.081 13.111 1.00 6.98 H new ATOM 885 N ARG A 59 2.086 -9.090 9.080 1.00 4.10 N ATOM 886 CA ARG A 59 2.767 -8.223 8.086 1.00 6.34 C ATOM 887 C ARG A 59 3.176 -9.024 6.853 1.00 7.96 C ATOM 888 O ARG A 59 3.187 -8.417 5.794 1.00 9.78 O ATOM 889 CB ARG A 59 4.024 -7.640 8.742 1.00 7.02 C ATOM 890 CG ARG A 59 4.747 -8.747 9.508 1.00 7.89 C ATOM 891 CD ARG A 59 6.179 -8.301 9.803 1.00 8.26 C ATOM 892 NE ARG A 59 6.747 -9.175 10.865 1.00 6.27 N ATOM 893 CZ ARG A 59 8.041 -9.296 10.967 1.00 6.74 C ATOM 894 NH1 ARG A 59 8.758 -8.230 11.202 1.00 5.68 N ATOM 895 NH2 ARG A 59 8.578 -10.478 10.824 1.00 8.34 N ATOM 896 OXT ARG A 59 3.453 -10.198 7.036 1.00 7.45 O ATOM 0 H ARG A 59 2.318 -10.082 9.029 1.00 4.10 H new ATOM 0 HA ARG A 59 2.085 -7.433 7.772 1.00 6.34 H new ATOM 0 HB2 ARG A 59 4.682 -7.216 7.983 1.00 7.02 H new ATOM 0 HB3 ARG A 59 3.754 -6.829 9.419 1.00 7.02 H new ATOM 0 HG2 ARG A 59 4.222 -8.965 10.438 1.00 7.89 H new ATOM 0 HG3 ARG A 59 4.753 -9.667 8.923 1.00 7.89 H new ATOM 0 HD2 ARG A 59 6.786 -8.362 8.900 1.00 8.26 H new ATOM 0 HD3 ARG A 59 6.191 -7.260 10.125 1.00 8.26 H new ATOM 0 HE ARG A 59 6.130 -9.674 11.506 1.00 6.27 H new ATOM 0 HH11 ARG A 59 8.304 -7.322 11.303 1.00 5.68 H new ATOM 0 HH12 ARG A 59 9.772 -8.305 11.285 1.00 5.68 H new ATOM 0 HH21 ARG A 59 7.987 -11.287 10.636 1.00 8.34 H new ATOM 0 HH22 ARG A 59 9.589 -10.592 10.901 1.00 8.34 H new TER 910 ARG A 59