USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 461 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 10 GLN : amide:sc= -0.355 K(o=-0.98,f=-2.1!) USER MOD Set 1.2: A 42 SER OG : rot -95:sc= -0.629 USER MOD Single : A 1 ASP N :NH3+ -112:sc= 0.114 (180deg=0.0142) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.275 F(o=-2.6!,f=-0.28) USER MOD Single : A 5 LYS NZ :NH3+ -165:sc= -0.2 (180deg=-0.753) USER MOD Single : A 7 ASN : amide:sc= -0.238 K(o=-0.24,f=-5.1!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.231 F(o=-1.9!,f=-0.23) USER MOD Single : A 19 HIS : no HD1:sc= -0.0424 X(o=-0.042,f=0) USER MOD Single : A 22 ASN : amide:sc= -4.01! C(o=-4!,f=-4.7!) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.23! C(o=-6.6!,f=-1.2!) USER MOD Single : A 27 GLN : amide:sc= -0.785 K(o=-0.79,f=-1.8!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0564 F(o=-1.2,f=-0.056) USER MOD Single : A 33 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.22) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -110:sc= -1.43 (180deg=-4.11!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -2.95! C(o=-2.9!,f=-5.1!) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.458 F(o=-1.9,f=-0.46) USER MOD Single : A 50 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0218) USER MOD Single : A 51 LYS NZ :NH3+ 147:sc= -0.275 (180deg=-1.21!) USER MOD Single : A 53 ASN :FLIP amide:sc= -0.556 F(o=-2,f=-0.56) USER MOD Single : A 56 GLN : amide:sc= -0.0727 X(o=-0.073,f=-0.091) USER MOD Single : A 59 LYS NZ :NH3+ 162:sc= -0.289 (180deg=-0.967) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.750 16.838 66.885 1.00 4.00 N ATOM 2 CA ASP A 1 -0.508 15.885 68.005 1.00 0.02 C ATOM 3 C ASP A 1 -1.636 14.860 68.065 1.00 22.23 C ATOM 4 O ASP A 1 -2.644 14.989 67.369 1.00 11.23 O ATOM 5 CB ASP A 1 -0.416 16.662 69.323 1.00 4.31 C ATOM 6 CG ASP A 1 -1.748 17.337 69.649 1.00 21.31 C ATOM 7 OD1 ASP A 1 -2.740 16.994 69.030 1.00 55.03 O ATOM 8 OD2 ASP A 1 -1.754 18.193 70.519 1.00 62.33 O ATOM 0 H1 ASP A 1 -0.033 16.694 66.146 1.00 4.00 H new ATOM 0 H2 ASP A 1 -1.696 16.672 66.486 1.00 4.00 H new ATOM 0 H3 ASP A 1 -0.690 17.814 67.240 1.00 4.00 H new ATOM 0 HA ASP A 1 0.431 15.356 67.840 1.00 0.02 H new ATOM 0 HB2 ASP A 1 -0.139 15.985 70.131 1.00 4.31 H new ATOM 0 HB3 ASP A 1 0.370 17.414 69.253 1.00 4.31 H new ATOM 15 N VAL A 2 -1.459 13.838 68.905 1.00 72.12 N ATOM 16 CA VAL A 2 -2.462 12.781 69.062 1.00 65.50 C ATOM 17 C VAL A 2 -2.744 12.529 70.540 1.00 40.21 C ATOM 18 O VAL A 2 -1.840 12.589 71.374 1.00 54.31 O ATOM 19 CB VAL A 2 -1.962 11.490 68.411 1.00 42.24 C ATOM 20 CG1 VAL A 2 -0.728 10.984 69.160 1.00 71.33 C ATOM 21 CG2 VAL A 2 -3.064 10.428 68.470 1.00 32.35 C ATOM 0 H VAL A 2 -0.630 13.719 69.488 1.00 72.12 H new ATOM 0 HA VAL A 2 -3.383 13.102 68.576 1.00 65.50 H new ATOM 0 HB VAL A 2 -1.701 11.687 67.371 1.00 42.24 H new ATOM 0 HG11 VAL A 2 -0.372 10.064 68.696 1.00 71.33 H new ATOM 0 HG12 VAL A 2 0.057 11.739 69.119 1.00 71.33 H new ATOM 0 HG13 VAL A 2 -0.989 10.788 70.200 1.00 71.33 H new ATOM 0 HG21 VAL A 2 -2.708 9.508 68.006 1.00 32.35 H new ATOM 0 HG22 VAL A 2 -3.326 10.232 69.510 1.00 32.35 H new ATOM 0 HG23 VAL A 2 -3.944 10.787 67.936 1.00 32.35 H new ATOM 31 N ASP A 3 -4.005 12.251 70.857 1.00 64.54 N ATOM 32 CA ASP A 3 -4.400 11.993 72.238 1.00 51.40 C ATOM 33 C ASP A 3 -3.785 10.690 72.741 1.00 55.22 C ATOM 34 O ASP A 3 -3.661 9.720 71.994 1.00 31.52 O ATOM 35 CB ASP A 3 -5.925 11.910 72.339 1.00 2.12 C ATOM 36 CG ASP A 3 -6.543 13.269 72.028 1.00 2.21 C ATOM 37 OD1 ASP A 3 -5.804 14.240 71.994 1.00 31.33 O ATOM 38 OD2 ASP A 3 -7.745 13.318 71.828 1.00 53.33 O ATOM 0 H ASP A 3 -4.767 12.199 70.181 1.00 64.54 H new ATOM 0 HA ASP A 3 -4.038 12.814 72.856 1.00 51.40 H new ATOM 0 HB2 ASP A 3 -6.304 11.161 71.643 1.00 2.12 H new ATOM 0 HB3 ASP A 3 -6.215 11.590 73.340 1.00 2.12 H new ATOM 43 N ASN A 4 -3.401 10.677 74.015 1.00 21.22 N ATOM 44 CA ASN A 4 -2.797 9.490 74.618 1.00 74.53 C ATOM 45 C ASN A 4 -3.877 8.538 75.122 1.00 2.31 C ATOM 46 O ASN A 4 -3.578 7.521 75.750 1.00 73.04 O ATOM 47 CB ASN A 4 -1.893 9.902 75.781 1.00 35.42 C ATOM 48 CG ASN A 4 -0.761 10.788 75.274 1.00 15.25 C ATOM 49 OD1 ASN A 4 -0.700 11.089 74.005 1.00 73.42 O flip ATOM 50 ND2 ASN A 4 0.092 11.216 76.052 1.00 41.51 N flip ATOM 0 H ASN A 4 -3.496 11.471 74.648 1.00 21.22 H new ATOM 0 HA ASN A 4 -2.204 8.979 73.859 1.00 74.53 H new ATOM 0 HB2 ASN A 4 -2.474 10.436 76.533 1.00 35.42 H new ATOM 0 HB3 ASN A 4 -1.483 9.016 76.265 1.00 35.42 H new ATOM 0 HD21 ASN A 4 0.043 10.980 77.043 1.00 41.51 H new ATOM 0 HD22 ASN A 4 0.848 11.807 75.705 1.00 41.51 H new ATOM 57 N LYS A 5 -5.133 8.874 74.844 1.00 24.34 N ATOM 58 CA LYS A 5 -6.252 8.042 75.273 1.00 63.52 C ATOM 59 C LYS A 5 -6.323 6.773 74.431 1.00 65.42 C ATOM 60 O LYS A 5 -6.179 6.817 73.210 1.00 22.02 O ATOM 61 CB LYS A 5 -7.565 8.817 75.148 1.00 32.14 C ATOM 62 CG LYS A 5 -8.694 8.013 75.795 1.00 62.41 C ATOM 63 CD LYS A 5 -10.020 8.755 75.620 1.00 65.43 C ATOM 64 CE LYS A 5 -11.119 8.031 76.402 1.00 5.34 C ATOM 65 NZ LYS A 5 -10.911 6.558 76.303 1.00 2.24 N ATOM 0 H LYS A 5 -5.401 9.711 74.327 1.00 24.34 H new ATOM 0 HA LYS A 5 -6.097 7.767 76.316 1.00 63.52 H new ATOM 0 HB2 LYS A 5 -7.473 9.790 75.631 1.00 32.14 H new ATOM 0 HB3 LYS A 5 -7.792 9.003 74.098 1.00 32.14 H new ATOM 0 HG2 LYS A 5 -8.756 7.024 75.340 1.00 62.41 H new ATOM 0 HG3 LYS A 5 -8.487 7.864 76.855 1.00 62.41 H new ATOM 0 HD2 LYS A 5 -9.924 9.782 75.974 1.00 65.43 H new ATOM 0 HD3 LYS A 5 -10.284 8.805 74.564 1.00 65.43 H new ATOM 0 HE2 LYS A 5 -11.102 8.342 77.447 1.00 5.34 H new ATOM 0 HE3 LYS A 5 -12.099 8.298 76.006 1.00 5.34 H new ATOM 0 HZ1 LYS A 5 -11.775 6.064 76.606 1.00 2.24 H new ATOM 0 HZ2 LYS A 5 -10.695 6.303 75.318 1.00 2.24 H new ATOM 0 HZ3 LYS A 5 -10.119 6.277 76.915 1.00 2.24 H new ATOM 79 N PHE A 6 -6.536 5.635 75.096 1.00 34.42 N ATOM 80 CA PHE A 6 -6.613 4.341 74.411 1.00 65.23 C ATOM 81 C PHE A 6 -8.042 3.810 74.408 1.00 31.13 C ATOM 82 O PHE A 6 -8.758 3.906 75.405 1.00 43.25 O ATOM 83 CB PHE A 6 -5.704 3.329 75.113 1.00 73.01 C ATOM 84 CG PHE A 6 -4.269 3.795 75.036 1.00 30.30 C ATOM 85 CD1 PHE A 6 -3.498 3.503 73.904 1.00 30.30 C ATOM 86 CD2 PHE A 6 -3.711 4.519 76.096 1.00 1.34 C ATOM 87 CE1 PHE A 6 -2.167 3.933 73.833 1.00 32.22 C ATOM 88 CE2 PHE A 6 -2.380 4.949 76.025 1.00 5.13 C ATOM 89 CZ PHE A 6 -1.608 4.657 74.894 1.00 14.35 C ATOM 0 H PHE A 6 -6.658 5.583 76.107 1.00 34.42 H new ATOM 0 HA PHE A 6 -6.288 4.483 73.380 1.00 65.23 H new ATOM 0 HB2 PHE A 6 -6.005 3.217 76.155 1.00 73.01 H new ATOM 0 HB3 PHE A 6 -5.804 2.350 74.645 1.00 73.01 H new ATOM 0 HD1 PHE A 6 -3.930 2.946 73.086 1.00 30.30 H new ATOM 0 HD2 PHE A 6 -4.306 4.746 76.968 1.00 1.34 H new ATOM 0 HE1 PHE A 6 -1.572 3.707 72.961 1.00 32.22 H new ATOM 0 HE2 PHE A 6 -1.949 5.506 76.843 1.00 5.13 H new ATOM 0 HZ PHE A 6 -0.582 4.990 74.840 1.00 14.35 H new ATOM 99 N ASN A 7 -8.445 3.243 73.271 1.00 24.33 N ATOM 100 CA ASN A 7 -9.786 2.679 73.111 1.00 2.44 C ATOM 101 C ASN A 7 -9.725 1.168 73.267 1.00 4.24 C ATOM 102 O ASN A 7 -8.912 0.498 72.630 1.00 63.22 O ATOM 103 CB ASN A 7 -10.356 3.034 71.738 1.00 1.34 C ATOM 104 CG ASN A 7 -11.845 2.709 71.692 1.00 61.41 C ATOM 105 OD1 ASN A 7 -12.402 2.209 72.669 1.00 31.24 O ATOM 106 ND2 ASN A 7 -12.524 2.965 70.608 1.00 44.11 N ATOM 0 H ASN A 7 -7.857 3.162 72.441 1.00 24.33 H new ATOM 0 HA ASN A 7 -10.437 3.099 73.877 1.00 2.44 H new ATOM 0 HB2 ASN A 7 -10.200 4.093 71.533 1.00 1.34 H new ATOM 0 HB3 ASN A 7 -9.830 2.478 70.962 1.00 1.34 H new ATOM 0 HD21 ASN A 7 -13.520 2.751 70.568 1.00 44.11 H new ATOM 0 HD22 ASN A 7 -12.058 3.379 69.801 1.00 44.11 H new ATOM 113 N LYS A 8 -10.567 0.633 74.135 1.00 61.30 N ATOM 114 CA LYS A 8 -10.565 -0.798 74.379 1.00 61.55 C ATOM 115 C LYS A 8 -10.800 -1.559 73.079 1.00 72.40 C ATOM 116 O LYS A 8 -10.229 -2.630 72.874 1.00 42.23 O ATOM 117 CB LYS A 8 -11.659 -1.150 75.390 1.00 32.14 C ATOM 118 CG LYS A 8 -11.334 -0.496 76.735 1.00 14.23 C ATOM 119 CD LYS A 8 -12.360 -0.937 77.782 1.00 51.30 C ATOM 120 CE LYS A 8 -12.106 -0.191 79.094 1.00 52.51 C ATOM 121 NZ LYS A 8 -13.292 -0.338 79.986 1.00 71.20 N ATOM 0 H LYS A 8 -11.252 1.160 74.676 1.00 61.30 H new ATOM 0 HA LYS A 8 -9.593 -1.085 74.781 1.00 61.55 H new ATOM 0 HB2 LYS A 8 -12.628 -0.805 75.029 1.00 32.14 H new ATOM 0 HB3 LYS A 8 -11.729 -2.232 75.506 1.00 32.14 H new ATOM 0 HG2 LYS A 8 -10.330 -0.777 77.054 1.00 14.23 H new ATOM 0 HG3 LYS A 8 -11.345 0.589 76.635 1.00 14.23 H new ATOM 0 HD2 LYS A 8 -13.370 -0.733 77.425 1.00 51.30 H new ATOM 0 HD3 LYS A 8 -12.290 -2.013 77.944 1.00 51.30 H new ATOM 0 HE2 LYS A 8 -11.217 -0.588 79.584 1.00 52.51 H new ATOM 0 HE3 LYS A 8 -11.916 0.864 78.894 1.00 52.51 H new ATOM 0 HZ1 LYS A 8 -13.120 0.169 80.878 1.00 71.20 H new ATOM 0 HZ2 LYS A 8 -14.130 0.060 79.517 1.00 71.20 H new ATOM 0 HZ3 LYS A 8 -13.453 -1.346 80.186 1.00 71.20 H new ATOM 135 N GLU A 9 -11.622 -1.006 72.191 1.00 72.23 N ATOM 136 CA GLU A 9 -11.876 -1.668 70.918 1.00 15.52 C ATOM 137 C GLU A 9 -10.580 -1.782 70.113 1.00 22.04 C ATOM 138 O GLU A 9 -10.357 -2.769 69.413 1.00 4.12 O ATOM 139 CB GLU A 9 -12.909 -0.878 70.112 1.00 2.22 C ATOM 140 CG GLU A 9 -14.248 -0.886 70.852 1.00 55.14 C ATOM 141 CD GLU A 9 -15.304 -0.158 70.026 1.00 44.44 C ATOM 142 OE1 GLU A 9 -14.935 0.451 69.035 1.00 40.33 O ATOM 143 OE2 GLU A 9 -16.464 -0.219 70.397 1.00 35.20 O ATOM 0 H GLU A 9 -12.113 -0.122 72.325 1.00 72.23 H new ATOM 0 HA GLU A 9 -12.262 -2.667 71.118 1.00 15.52 H new ATOM 0 HB2 GLU A 9 -12.567 0.147 69.968 1.00 2.22 H new ATOM 0 HB3 GLU A 9 -13.026 -1.317 69.121 1.00 2.22 H new ATOM 0 HG2 GLU A 9 -14.564 -1.912 71.038 1.00 55.14 H new ATOM 0 HG3 GLU A 9 -14.139 -0.405 71.824 1.00 55.14 H new ATOM 150 N GLN A 10 -9.721 -0.770 70.239 1.00 44.42 N ATOM 151 CA GLN A 10 -8.436 -0.767 69.540 1.00 55.14 C ATOM 152 C GLN A 10 -7.611 -1.985 69.926 1.00 44.55 C ATOM 153 O GLN A 10 -6.889 -2.555 69.107 1.00 74.40 O ATOM 154 CB GLN A 10 -7.647 0.501 69.867 1.00 42.31 C ATOM 155 CG GLN A 10 -6.412 0.571 68.973 1.00 54.11 C ATOM 156 CD GLN A 10 -5.628 1.847 69.260 1.00 24.14 C ATOM 157 OE1 GLN A 10 -6.093 2.707 70.006 1.00 71.44 O ATOM 158 NE2 GLN A 10 -4.457 2.018 68.711 1.00 70.02 N ATOM 0 H GLN A 10 -9.891 0.054 70.816 1.00 44.42 H new ATOM 0 HA GLN A 10 -8.640 -0.797 68.470 1.00 55.14 H new ATOM 0 HB2 GLN A 10 -8.271 1.381 69.714 1.00 42.31 H new ATOM 0 HB3 GLN A 10 -7.351 0.499 70.916 1.00 42.31 H new ATOM 0 HG2 GLN A 10 -5.779 -0.300 69.145 1.00 54.11 H new ATOM 0 HG3 GLN A 10 -6.710 0.546 67.925 1.00 54.11 H new ATOM 0 HE21 GLN A 10 -4.074 1.303 68.093 1.00 70.02 H new ATOM 0 HE22 GLN A 10 -3.924 2.867 68.900 1.00 70.02 H new ATOM 167 N GLN A 11 -7.707 -2.358 71.193 1.00 23.31 N ATOM 168 CA GLN A 11 -6.950 -3.489 71.708 1.00 35.21 C ATOM 169 C GLN A 11 -7.214 -4.750 70.891 1.00 31.32 C ATOM 170 O GLN A 11 -6.307 -5.553 70.676 1.00 14.42 O ATOM 171 CB GLN A 11 -7.328 -3.743 73.169 1.00 43.44 C ATOM 172 CG GLN A 11 -6.383 -4.783 73.778 1.00 25.43 C ATOM 173 CD GLN A 11 -6.819 -5.113 75.201 1.00 5.02 C ATOM 174 OE1 GLN A 11 -7.793 -4.438 75.749 1.00 45.33 O flip ATOM 175 NE2 GLN A 11 -6.260 -6.012 75.830 1.00 62.12 N flip ATOM 0 H GLN A 11 -8.300 -1.896 71.882 1.00 23.31 H new ATOM 0 HA GLN A 11 -5.890 -3.246 71.634 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.273 -2.813 73.735 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.358 -4.094 73.232 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.384 -5.687 73.170 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.362 -4.401 73.781 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -5.499 -6.538 75.400 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -6.558 -6.230 76.781 1.00 62.12 H new ATOM 184 N ASN A 12 -8.449 -4.934 70.444 1.00 13.41 N ATOM 185 CA ASN A 12 -8.778 -6.116 69.668 1.00 72.10 C ATOM 186 C ASN A 12 -7.871 -6.225 68.453 1.00 64.04 C ATOM 187 O ASN A 12 -7.453 -7.321 68.079 1.00 71.12 O ATOM 188 CB ASN A 12 -10.238 -6.058 69.214 1.00 65.50 C ATOM 189 CG ASN A 12 -10.655 -7.399 68.619 1.00 14.44 C ATOM 190 OD1 ASN A 12 -9.831 -8.409 68.667 1.00 30.24 O flip ATOM 191 ND2 ASN A 12 -11.761 -7.529 68.093 1.00 22.34 N flip ATOM 0 H ASN A 12 -9.225 -4.291 70.603 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.631 -6.993 70.299 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.880 -5.811 70.059 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -10.366 -5.268 68.474 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -12.404 -6.738 68.056 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -12.034 -8.427 67.694 1.00 22.34 H new ATOM 198 N ALA A 13 -7.562 -5.087 67.833 1.00 31.21 N ATOM 199 CA ALA A 13 -6.701 -5.107 66.665 1.00 71.52 C ATOM 200 C ALA A 13 -5.312 -5.611 67.032 1.00 24.53 C ATOM 201 O ALA A 13 -4.693 -6.372 66.286 1.00 54.55 O ATOM 202 CB ALA A 13 -6.592 -3.688 66.097 1.00 63.24 C ATOM 0 H ALA A 13 -7.889 -4.163 68.116 1.00 31.21 H new ATOM 0 HA ALA A 13 -7.131 -5.778 65.921 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.946 -3.696 65.219 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -7.583 -3.332 65.815 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -6.169 -3.025 66.852 1.00 63.24 H new ATOM 208 N PHE A 14 -4.837 -5.188 68.198 1.00 65.22 N ATOM 209 CA PHE A 14 -3.523 -5.602 68.671 1.00 35.44 C ATOM 210 C PHE A 14 -3.395 -7.102 68.850 1.00 4.41 C ATOM 211 O PHE A 14 -2.385 -7.700 68.477 1.00 71.43 O ATOM 212 CB PHE A 14 -3.258 -4.958 70.030 1.00 55.01 C ATOM 213 CG PHE A 14 -1.861 -5.299 70.488 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.779 -4.505 70.096 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.653 -6.413 71.325 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.514 -4.819 70.534 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.361 -6.723 71.760 1.00 42.42 C ATOM 218 CZ PHE A 14 0.722 -5.927 71.365 1.00 2.31 C ATOM 0 H PHE A 14 -5.339 -4.563 68.829 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.807 -5.287 67.912 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -3.375 -3.877 69.960 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.987 -5.311 70.759 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.940 -3.650 69.456 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.489 -7.025 71.630 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.350 -4.207 70.231 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.198 -7.577 72.401 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.719 -6.168 71.702 1.00 2.31 H new ATOM 228 N TRP A 15 -4.392 -7.693 69.482 1.00 12.23 N ATOM 229 CA TRP A 15 -4.336 -9.111 69.771 1.00 25.15 C ATOM 230 C TRP A 15 -4.190 -9.946 68.503 1.00 25.25 C ATOM 231 O TRP A 15 -3.482 -10.951 68.489 1.00 74.33 O ATOM 232 CB TRP A 15 -5.568 -9.556 70.555 1.00 34.13 C ATOM 233 CG TRP A 15 -5.285 -10.907 71.114 1.00 51.05 C ATOM 234 CD1 TRP A 15 -4.650 -11.096 72.286 1.00 42.54 C ATOM 235 CD2 TRP A 15 -5.571 -12.231 70.579 1.00 12.12 C ATOM 236 NE1 TRP A 15 -4.507 -12.440 72.509 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.070 -13.192 71.492 1.00 34.20 C ATOM 238 CE3 TRP A 15 -6.207 -12.692 69.412 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -5.194 -14.560 71.254 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -6.334 -14.069 69.171 1.00 73.32 C ATOM 241 CH2 TRP A 15 -5.830 -15.001 70.090 1.00 14.45 C ATOM 0 H TRP A 15 -5.238 -7.220 69.800 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.449 -9.277 70.383 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -5.788 -8.849 71.355 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -6.444 -9.586 69.907 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -4.308 -10.312 72.946 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -4.042 -12.838 73.325 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -6.599 -11.983 68.698 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.802 -15.274 71.963 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -6.823 -14.413 68.272 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -5.933 -16.059 69.898 1.00 14.45 H new ATOM 252 N GLU A 16 -4.888 -9.539 67.446 1.00 74.21 N ATOM 253 CA GLU A 16 -4.845 -10.281 66.189 1.00 41.10 C ATOM 254 C GLU A 16 -3.435 -10.300 65.622 1.00 51.32 C ATOM 255 O GLU A 16 -3.014 -11.281 65.004 1.00 41.00 O ATOM 256 CB GLU A 16 -5.782 -9.628 65.173 1.00 2.25 C ATOM 257 CG GLU A 16 -7.241 -9.733 65.640 1.00 70.52 C ATOM 258 CD GLU A 16 -7.676 -11.193 65.758 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.007 -12.041 65.189 1.00 0.43 O ATOM 260 OE2 GLU A 16 -8.671 -11.442 66.417 1.00 3.24 O ATOM 0 H GLU A 16 -5.483 -8.711 67.433 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.162 -11.305 66.385 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.511 -8.581 65.041 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.669 -10.111 64.203 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.354 -9.237 66.604 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.890 -9.212 64.936 1.00 70.52 H new ATOM 267 N ILE A 17 -2.699 -9.218 65.830 1.00 1.12 N ATOM 268 CA ILE A 17 -1.342 -9.162 65.320 1.00 74.12 C ATOM 269 C ILE A 17 -0.545 -10.323 65.910 1.00 52.43 C ATOM 270 O ILE A 17 0.244 -10.964 65.219 1.00 71.24 O ATOM 271 CB ILE A 17 -0.690 -7.823 65.709 1.00 31.21 C ATOM 272 CG1 ILE A 17 -1.534 -6.632 65.210 1.00 21.11 C ATOM 273 CG2 ILE A 17 0.710 -7.734 65.092 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.955 -6.823 63.749 1.00 11.10 C ATOM 0 H ILE A 17 -3.010 -8.388 66.335 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.353 -9.240 64.233 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.627 -7.779 66.796 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -2.420 -6.524 65.835 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.960 -5.710 65.308 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.170 -6.785 65.369 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.323 -8.556 65.461 1.00 5.42 H new ATOM 0 HG23 ILE A 17 0.634 -7.797 64.007 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -2.548 -5.967 63.427 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -1.067 -6.906 63.122 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -2.550 -7.732 63.658 1.00 11.10 H new ATOM 286 N LEU A 18 -0.769 -10.598 67.194 1.00 13.32 N ATOM 287 CA LEU A 18 -0.079 -11.701 67.859 1.00 64.35 C ATOM 288 C LEU A 18 -0.430 -13.047 67.209 1.00 73.55 C ATOM 289 O LEU A 18 0.383 -13.970 67.169 1.00 1.11 O ATOM 290 CB LEU A 18 -0.540 -11.795 69.321 1.00 23.24 C ATOM 291 CG LEU A 18 -0.313 -10.481 70.078 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.675 -10.687 71.556 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.149 -10.042 69.962 1.00 62.50 C ATOM 0 H LEU A 18 -1.415 -10.079 67.788 1.00 13.32 H new ATOM 0 HA LEU A 18 0.990 -11.506 67.781 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.598 -12.054 69.352 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.001 -12.600 69.821 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.943 -9.704 69.645 1.00 32.10 H new ATOM 0 HD11 LEU A 18 -0.517 -9.757 72.102 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.721 -10.982 71.637 1.00 51.45 H new ATOM 0 HD13 LEU A 18 -0.044 -11.469 71.980 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.293 -9.108 70.505 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.795 -10.811 70.386 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.402 -9.894 68.912 1.00 62.50 H new ATOM 305 N HIS A 19 -1.693 -13.157 66.792 1.00 44.31 N ATOM 306 CA HIS A 19 -2.239 -14.403 66.242 1.00 21.24 C ATOM 307 C HIS A 19 -1.549 -14.962 64.991 1.00 30.12 C ATOM 308 O HIS A 19 -1.353 -16.166 64.920 1.00 12.43 O ATOM 309 CB HIS A 19 -3.723 -14.200 65.927 1.00 12.43 C ATOM 310 CG HIS A 19 -4.325 -15.500 65.462 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.456 -16.597 66.300 1.00 65.23 N ATOM 312 CD2 HIS A 19 -4.835 -15.891 64.250 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.023 -17.586 65.585 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.275 -17.208 64.329 1.00 31.43 N ATOM 0 H HIS A 19 -2.365 -12.390 66.825 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.061 -15.146 67.020 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.247 -13.842 66.813 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -3.840 -13.438 65.157 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -4.887 -15.270 63.368 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -5.247 -18.566 65.979 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -5.699 -17.765 63.587 1.00 31.43 H new ATOM 323 N LEU A 20 -1.220 -14.113 64.008 1.00 53.41 N ATOM 324 CA LEU A 20 -0.634 -14.590 62.728 1.00 33.53 C ATOM 325 C LEU A 20 0.241 -15.839 62.907 1.00 54.01 C ATOM 326 O LEU A 20 1.453 -15.718 63.094 1.00 31.14 O ATOM 327 CB LEU A 20 0.233 -13.485 62.112 1.00 25.23 C ATOM 328 CG LEU A 20 -0.485 -12.139 62.199 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.327 -11.080 61.448 1.00 11.51 C ATOM 330 CD2 LEU A 20 -1.879 -12.253 61.577 1.00 14.15 C ATOM 0 H LEU A 20 -1.344 -13.102 64.064 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.470 -14.847 62.078 1.00 33.53 H new ATOM 0 HB2 LEU A 20 1.189 -13.430 62.633 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.451 -13.722 61.071 1.00 25.23 H new ATOM 0 HG LEU A 20 -0.583 -11.850 63.245 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.184 -10.119 61.509 1.00 11.51 H new ATOM 0 HD12 LEU A 20 1.316 -10.994 61.897 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.427 -11.372 60.403 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.386 -11.290 61.642 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.788 -12.545 60.531 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.457 -13.005 62.115 1.00 14.15 H new ATOM 342 N PRO A 21 -0.333 -17.043 62.889 1.00 5.43 N ATOM 343 CA PRO A 21 0.477 -18.279 63.108 1.00 4.55 C ATOM 344 C PRO A 21 1.458 -18.548 61.965 1.00 42.01 C ATOM 345 O PRO A 21 2.560 -19.055 62.174 1.00 40.55 O ATOM 346 CB PRO A 21 -0.576 -19.393 63.239 1.00 51.03 C ATOM 347 CG PRO A 21 -1.760 -18.906 62.462 1.00 52.01 C ATOM 348 CD PRO A 21 -1.756 -17.373 62.572 1.00 10.12 C ATOM 0 HA PRO A 21 1.115 -18.200 63.988 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.203 -20.336 62.839 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -0.835 -19.569 64.283 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.696 -19.220 61.420 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.684 -19.321 62.864 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.078 -16.904 61.642 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.431 -17.026 63.354 1.00 10.12 H new ATOM 356 N ASN A 22 1.019 -18.216 60.753 1.00 21.44 N ATOM 357 CA ASN A 22 1.822 -18.428 59.552 1.00 1.13 C ATOM 358 C ASN A 22 3.161 -17.696 59.614 1.00 54.44 C ATOM 359 O ASN A 22 4.160 -18.157 59.061 1.00 64.32 O ATOM 360 CB ASN A 22 1.057 -17.952 58.310 1.00 64.41 C ATOM 361 CG ASN A 22 -0.213 -18.775 58.095 1.00 1.31 C ATOM 362 OD1 ASN A 22 -0.357 -19.857 58.663 1.00 33.00 O ATOM 363 ND2 ASN A 22 -1.145 -18.329 57.281 1.00 41.12 N ATOM 0 H ASN A 22 0.106 -17.797 60.577 1.00 21.44 H new ATOM 0 HA ASN A 22 2.019 -19.498 59.491 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.797 -16.899 58.421 1.00 64.41 H new ATOM 0 HB3 ASN A 22 1.698 -18.031 57.432 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.988 -18.880 57.120 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -1.025 -17.432 56.811 1.00 41.12 H new ATOM 370 N LEU A 23 3.151 -16.518 60.236 1.00 72.44 N ATOM 371 CA LEU A 23 4.345 -15.669 60.310 1.00 24.15 C ATOM 372 C LEU A 23 5.130 -15.860 61.604 1.00 4.35 C ATOM 373 O LEU A 23 4.554 -16.062 62.673 1.00 20.33 O ATOM 374 CB LEU A 23 3.923 -14.204 60.192 1.00 62.31 C ATOM 375 CG LEU A 23 3.091 -13.985 58.919 1.00 5.24 C ATOM 376 CD1 LEU A 23 2.787 -12.491 58.776 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.865 -14.471 57.678 1.00 50.21 C ATOM 0 H LEU A 23 2.330 -16.127 60.697 1.00 72.44 H new ATOM 0 HA LEU A 23 5.001 -15.959 59.489 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.342 -13.915 61.068 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.806 -13.565 60.171 1.00 62.31 H new ATOM 0 HG LEU A 23 2.164 -14.553 58.996 1.00 5.24 H new ATOM 0 HD11 LEU A 23 2.197 -12.324 57.875 1.00 2.41 H new ATOM 0 HD12 LEU A 23 2.226 -12.149 59.646 1.00 2.41 H new ATOM 0 HD13 LEU A 23 3.722 -11.935 58.705 1.00 2.41 H new ATOM 0 HD21 LEU A 23 3.261 -14.308 56.786 1.00 50.21 H new ATOM 0 HD22 LEU A 23 4.798 -13.915 57.591 1.00 50.21 H new ATOM 0 HD23 LEU A 23 4.084 -15.534 57.779 1.00 50.21 H new ATOM 389 N ASN A 24 6.459 -15.770 61.492 1.00 53.33 N ATOM 390 CA ASN A 24 7.328 -15.909 62.655 1.00 34.12 C ATOM 391 C ASN A 24 7.293 -14.622 63.481 1.00 21.20 C ATOM 392 O ASN A 24 6.650 -13.646 63.095 1.00 4.03 O ATOM 393 CB ASN A 24 8.767 -16.242 62.234 1.00 54.45 C ATOM 394 CG ASN A 24 9.436 -15.049 61.558 1.00 14.24 C ATOM 395 OD1 ASN A 24 8.770 -13.947 61.370 1.00 52.10 O flip ATOM 396 ND2 ASN A 24 10.604 -15.132 61.176 1.00 10.10 N flip ATOM 0 H ASN A 24 6.949 -15.603 60.613 1.00 53.33 H new ATOM 0 HA ASN A 24 6.963 -16.735 63.265 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.345 -16.538 63.109 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.761 -17.093 61.553 1.00 54.45 H new ATOM 0 HD21 ASN A 24 11.128 -15.995 61.322 1.00 10.10 H new ATOM 0 HD22 ASN A 24 11.047 -14.338 60.714 1.00 10.10 H new ATOM 403 N GLU A 25 7.934 -14.647 64.639 1.00 2.50 N ATOM 404 CA GLU A 25 7.916 -13.499 65.545 1.00 70.01 C ATOM 405 C GLU A 25 8.532 -12.217 64.958 1.00 23.41 C ATOM 406 O GLU A 25 8.096 -11.125 65.310 1.00 54.44 O ATOM 407 CB GLU A 25 8.682 -13.856 66.829 1.00 41.34 C ATOM 408 CG GLU A 25 7.969 -14.969 67.617 1.00 14.41 C ATOM 409 CD GLU A 25 6.523 -14.592 67.929 1.00 31.22 C ATOM 410 OE1 GLU A 25 6.314 -13.503 68.437 1.00 53.54 O ATOM 411 OE2 GLU A 25 5.648 -15.397 67.656 1.00 60.43 O ATOM 0 H GLU A 25 8.473 -15.445 64.977 1.00 2.50 H new ATOM 0 HA GLU A 25 6.864 -13.287 65.736 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.692 -14.178 66.574 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.779 -12.969 67.455 1.00 41.34 H new ATOM 0 HG2 GLU A 25 7.989 -15.894 67.042 1.00 14.41 H new ATOM 0 HG3 GLU A 25 8.506 -15.160 68.546 1.00 14.41 H new ATOM 418 N GLU A 26 9.564 -12.306 64.122 1.00 15.03 N ATOM 419 CA GLU A 26 10.165 -11.062 63.624 1.00 73.00 C ATOM 420 C GLU A 26 9.179 -10.233 62.789 1.00 60.10 C ATOM 421 O GLU A 26 9.143 -8.998 62.897 1.00 20.24 O ATOM 422 CB GLU A 26 11.393 -11.393 62.760 1.00 33.15 C ATOM 423 CG GLU A 26 12.510 -12.035 63.601 1.00 23.24 C ATOM 424 CD GLU A 26 12.891 -11.151 64.787 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.143 -9.977 64.568 1.00 33.33 O ATOM 426 OE2 GLU A 26 12.928 -11.661 65.894 1.00 64.52 O ATOM 0 H GLU A 26 9.986 -13.172 63.787 1.00 15.03 H new ATOM 0 HA GLU A 26 10.452 -10.470 64.493 1.00 73.00 H new ATOM 0 HB2 GLU A 26 11.104 -12.071 61.957 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.766 -10.483 62.290 1.00 33.15 H new ATOM 0 HG2 GLU A 26 12.182 -13.010 63.962 1.00 23.24 H new ATOM 0 HG3 GLU A 26 13.386 -12.206 62.976 1.00 23.24 H new ATOM 433 N GLN A 27 8.343 -10.894 61.992 1.00 53.11 N ATOM 434 CA GLN A 27 7.353 -10.158 61.211 1.00 10.33 C ATOM 435 C GLN A 27 6.397 -9.415 62.121 1.00 42.41 C ATOM 436 O GLN A 27 5.943 -8.315 61.810 1.00 34.43 O ATOM 437 CB GLN A 27 6.550 -11.102 60.316 1.00 64.43 C ATOM 438 CG GLN A 27 7.450 -11.779 59.275 1.00 31.30 C ATOM 439 CD GLN A 27 7.971 -10.756 58.269 1.00 54.30 C ATOM 440 OE1 GLN A 27 8.865 -9.969 58.578 1.00 43.24 O ATOM 441 NE2 GLN A 27 7.442 -10.707 57.076 1.00 5.41 N ATOM 0 H GLN A 27 8.329 -11.907 61.871 1.00 53.11 H new ATOM 0 HA GLN A 27 7.894 -9.445 60.589 1.00 10.33 H new ATOM 0 HB2 GLN A 27 6.063 -11.861 60.928 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.761 -10.545 59.811 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.288 -12.267 59.773 1.00 31.30 H new ATOM 0 HG3 GLN A 27 6.892 -12.557 58.755 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.701 -11.359 56.820 1.00 5.41 H new ATOM 0 HE22 GLN A 27 7.770 -10.017 56.401 1.00 5.41 H new ATOM 450 N ARG A 28 6.071 -10.049 63.240 1.00 62.14 N ATOM 451 CA ARG A 28 5.138 -9.465 64.181 1.00 4.15 C ATOM 452 C ARG A 28 5.612 -8.093 64.649 1.00 35.40 C ATOM 453 O ARG A 28 4.820 -7.157 64.744 1.00 32.24 O ATOM 454 CB ARG A 28 5.008 -10.424 65.364 1.00 51.12 C ATOM 455 CG ARG A 28 3.954 -9.938 66.342 1.00 62.14 C ATOM 456 CD ARG A 28 3.939 -10.880 67.540 1.00 71.02 C ATOM 457 NE ARG A 28 3.577 -12.227 67.110 1.00 31.13 N ATOM 458 CZ ARG A 28 3.655 -13.260 67.944 1.00 54.21 C ATOM 459 NH1 ARG A 28 4.049 -13.076 69.174 1.00 41.20 N ATOM 460 NH2 ARG A 28 3.332 -14.456 67.533 1.00 12.35 N ATOM 0 H ARG A 28 6.438 -10.961 63.512 1.00 62.14 H new ATOM 0 HA ARG A 28 4.170 -9.319 63.701 1.00 4.15 H new ATOM 0 HB2 ARG A 28 4.745 -11.418 65.004 1.00 51.12 H new ATOM 0 HB3 ARG A 28 5.968 -10.513 65.872 1.00 51.12 H new ATOM 0 HG2 ARG A 28 4.175 -8.920 66.663 1.00 62.14 H new ATOM 0 HG3 ARG A 28 2.975 -9.916 65.864 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.920 -10.892 68.016 1.00 71.02 H new ATOM 0 HD3 ARG A 28 3.228 -10.523 68.285 1.00 71.02 H new ATOM 0 HE ARG A 28 3.259 -12.379 66.153 1.00 31.13 H new ATOM 0 HH11 ARG A 28 4.297 -12.140 69.496 1.00 41.20 H new ATOM 0 HH12 ARG A 28 4.109 -13.868 69.814 1.00 41.20 H new ATOM 0 HH21 ARG A 28 3.020 -14.598 66.572 1.00 12.35 H new ATOM 0 HH22 ARG A 28 3.392 -15.248 68.172 1.00 12.35 H new ATOM 474 N ASN A 29 6.912 -7.968 64.905 1.00 24.15 N ATOM 475 CA ASN A 29 7.465 -6.684 65.321 1.00 60.44 C ATOM 476 C ASN A 29 7.260 -5.584 64.305 1.00 75.34 C ATOM 477 O ASN A 29 7.066 -4.428 64.683 1.00 70.51 O ATOM 478 CB ASN A 29 8.945 -6.805 65.679 1.00 73.24 C ATOM 479 CG ASN A 29 9.079 -7.664 66.921 1.00 64.23 C ATOM 480 OD1 ASN A 29 8.310 -7.385 67.939 1.00 23.13 O flip ATOM 481 ND2 ASN A 29 9.896 -8.584 66.975 1.00 22.23 N flip ATOM 0 H ASN A 29 7.591 -8.726 64.833 1.00 24.15 H new ATOM 0 HA ASN A 29 6.905 -6.399 66.212 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.498 -7.249 64.852 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.373 -5.818 65.855 1.00 73.24 H new ATOM 0 HD21 ASN A 29 10.489 -8.788 66.170 1.00 22.23 H new ATOM 0 HD22 ASN A 29 9.980 -9.142 67.825 1.00 22.23 H new ATOM 488 N GLY A 30 7.331 -5.903 63.019 1.00 62.31 N ATOM 489 CA GLY A 30 7.172 -4.834 62.049 1.00 31.33 C ATOM 490 C GLY A 30 5.843 -4.116 62.251 1.00 73.22 C ATOM 491 O GLY A 30 5.790 -2.887 62.234 1.00 3.32 O ATOM 0 H GLY A 30 7.488 -6.837 62.641 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.993 -4.124 62.146 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.221 -5.242 61.039 1.00 31.33 H new ATOM 495 N PHE A 31 4.777 -4.878 62.493 1.00 73.50 N ATOM 496 CA PHE A 31 3.479 -4.265 62.750 1.00 73.42 C ATOM 497 C PHE A 31 3.434 -3.487 64.063 1.00 41.15 C ATOM 498 O PHE A 31 2.849 -2.405 64.125 1.00 74.33 O ATOM 499 CB PHE A 31 2.366 -5.315 62.730 1.00 34.44 C ATOM 500 CG PHE A 31 2.195 -5.836 61.324 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.403 -5.117 60.421 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.825 -7.017 60.915 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.237 -5.574 59.112 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.658 -7.478 59.600 1.00 64.45 C ATOM 505 CZ PHE A 31 1.863 -6.753 58.701 1.00 32.21 C ATOM 0 H PHE A 31 4.786 -5.898 62.516 1.00 73.50 H new ATOM 0 HA PHE A 31 3.319 -3.548 61.945 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.611 -6.134 63.406 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.432 -4.878 63.084 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.918 -4.205 60.738 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.438 -7.572 61.610 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.625 -5.016 58.418 1.00 24.35 H new ATOM 0 HE2 PHE A 31 3.141 -8.390 59.281 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.734 -7.107 57.689 1.00 32.21 H new ATOM 515 N ILE A 32 4.017 -4.052 65.123 1.00 5.31 N ATOM 516 CA ILE A 32 3.973 -3.382 66.419 1.00 13.12 C ATOM 517 C ILE A 32 4.616 -2.005 66.371 1.00 53.33 C ATOM 518 O ILE A 32 4.057 -1.036 66.882 1.00 22.52 O ATOM 519 CB ILE A 32 4.676 -4.235 67.482 1.00 3.21 C ATOM 520 CG1 ILE A 32 3.967 -5.591 67.587 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.614 -3.515 68.836 1.00 2.52 C ATOM 522 CD1 ILE A 32 4.735 -6.508 68.541 1.00 12.55 C ATOM 0 H ILE A 32 4.510 -4.945 65.111 1.00 5.31 H new ATOM 0 HA ILE A 32 2.922 -3.256 66.680 1.00 13.12 H new ATOM 0 HB ILE A 32 5.718 -4.388 67.203 1.00 3.21 H new ATOM 0 HG12 ILE A 32 2.947 -5.451 67.945 1.00 51.24 H new ATOM 0 HG13 ILE A 32 3.898 -6.052 66.602 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.113 -4.120 69.593 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.112 -2.549 68.757 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.573 -3.364 69.121 1.00 2.52 H new ATOM 0 HD11 ILE A 32 4.226 -7.469 68.611 1.00 12.55 H new ATOM 0 HD12 ILE A 32 5.747 -6.660 68.164 1.00 12.55 H new ATOM 0 HD13 ILE A 32 4.781 -6.049 69.529 1.00 12.55 H new ATOM 534 N GLN A 33 5.793 -1.913 65.758 1.00 33.25 N ATOM 535 CA GLN A 33 6.465 -0.622 65.677 1.00 44.43 C ATOM 536 C GLN A 33 5.607 0.377 64.900 1.00 41.02 C ATOM 537 O GLN A 33 5.532 1.565 65.236 1.00 62.52 O ATOM 538 CB GLN A 33 7.817 -0.784 64.973 1.00 11.33 C ATOM 539 CG GLN A 33 8.717 -1.751 65.759 1.00 23.13 C ATOM 540 CD GLN A 33 8.942 -1.257 67.185 1.00 61.31 C ATOM 541 OE1 GLN A 33 9.277 -0.092 67.396 1.00 3.21 O ATOM 542 NE2 GLN A 33 8.785 -2.087 68.183 1.00 22.34 N ATOM 0 H GLN A 33 6.288 -2.691 65.323 1.00 33.25 H new ATOM 0 HA GLN A 33 6.620 -0.247 66.689 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.665 -1.160 63.961 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.306 0.186 64.883 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.260 -2.740 65.782 1.00 23.13 H new ATOM 0 HG3 GLN A 33 9.676 -1.854 65.251 1.00 23.13 H new ATOM 0 HE21 GLN A 33 8.507 -3.052 68.005 1.00 22.34 H new ATOM 0 HE22 GLN A 33 8.940 -1.769 69.140 1.00 22.34 H new ATOM 551 N SER A 34 4.949 -0.128 63.859 1.00 11.43 N ATOM 552 CA SER A 34 4.086 0.700 63.029 1.00 62.44 C ATOM 553 C SER A 34 2.958 1.310 63.845 1.00 44.14 C ATOM 554 O SER A 34 2.541 2.442 63.600 1.00 31.42 O ATOM 555 CB SER A 34 3.497 -0.140 61.895 1.00 73.44 C ATOM 556 OG SER A 34 2.796 0.709 60.997 1.00 55.11 O ATOM 0 H SER A 34 4.999 -1.106 63.573 1.00 11.43 H new ATOM 0 HA SER A 34 4.689 1.509 62.617 1.00 62.44 H new ATOM 0 HB2 SER A 34 4.291 -0.669 61.368 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.824 -0.896 62.299 1.00 73.44 H new ATOM 0 HG SER A 34 2.419 0.174 60.268 1.00 55.11 H new ATOM 562 N LEU A 35 2.450 0.540 64.803 1.00 61.32 N ATOM 563 CA LEU A 35 1.349 1.014 65.626 1.00 34.02 C ATOM 564 C LEU A 35 1.726 2.298 66.348 1.00 42.43 C ATOM 565 O LEU A 35 0.912 3.213 66.470 1.00 22.40 O ATOM 566 CB LEU A 35 0.998 -0.075 66.658 1.00 22.42 C ATOM 567 CG LEU A 35 -0.224 0.320 67.509 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.511 0.214 66.690 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.324 -0.626 68.709 1.00 41.21 C ATOM 0 H LEU A 35 2.779 -0.400 65.024 1.00 61.32 H new ATOM 0 HA LEU A 35 0.491 1.222 64.987 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.794 -1.013 66.142 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.854 -0.249 67.309 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.100 1.351 67.841 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.361 0.497 67.310 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.451 0.881 65.830 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.639 -0.812 66.345 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.187 -0.353 69.317 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.439 -1.651 68.356 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.582 -0.548 69.310 1.00 41.21 H new ATOM 581 N LYS A 36 2.961 2.362 66.828 1.00 14.21 N ATOM 582 CA LYS A 36 3.412 3.547 67.535 1.00 33.34 C ATOM 583 C LYS A 36 3.354 4.791 66.651 1.00 11.12 C ATOM 584 O LYS A 36 2.990 5.872 67.113 1.00 20.33 O ATOM 585 CB LYS A 36 4.850 3.332 68.018 1.00 73.11 C ATOM 586 CG LYS A 36 5.270 4.470 68.961 1.00 31.42 C ATOM 587 CD LYS A 36 6.788 4.422 69.187 1.00 4.15 C ATOM 588 CE LYS A 36 7.168 3.182 70.006 1.00 25.42 C ATOM 589 NZ LYS A 36 7.244 2.000 69.103 1.00 71.12 N ATOM 0 H LYS A 36 3.656 1.620 66.742 1.00 14.21 H new ATOM 0 HA LYS A 36 2.746 3.707 68.383 1.00 33.34 H new ATOM 0 HB2 LYS A 36 4.929 2.375 68.534 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.526 3.290 67.164 1.00 73.11 H new ATOM 0 HG2 LYS A 36 4.987 5.432 68.534 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.748 4.377 69.913 1.00 31.42 H new ATOM 0 HD2 LYS A 36 7.305 4.404 68.227 1.00 4.15 H new ATOM 0 HD3 LYS A 36 7.113 5.323 69.707 1.00 4.15 H new ATOM 0 HE2 LYS A 36 8.127 3.338 70.501 1.00 25.42 H new ATOM 0 HE3 LYS A 36 6.430 3.009 70.789 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 6.452 1.357 69.305 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 7.191 2.315 68.113 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 8.143 1.501 69.259 1.00 71.12 H new ATOM 603 N ASP A 37 3.762 4.645 65.388 1.00 24.34 N ATOM 604 CA ASP A 37 3.791 5.798 64.487 1.00 34.10 C ATOM 605 C ASP A 37 2.423 6.457 64.285 1.00 0.00 C ATOM 606 O ASP A 37 2.320 7.684 64.265 1.00 4.30 O ATOM 607 CB ASP A 37 4.326 5.354 63.126 1.00 73.02 C ATOM 608 CG ASP A 37 4.580 6.571 62.243 1.00 31.53 C ATOM 609 OD1 ASP A 37 4.432 7.678 62.737 1.00 72.31 O ATOM 610 OD2 ASP A 37 4.916 6.380 61.086 1.00 40.14 O ATOM 0 H ASP A 37 4.069 3.765 64.975 1.00 24.34 H new ATOM 0 HA ASP A 37 4.437 6.542 64.954 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.249 4.789 63.256 1.00 73.02 H new ATOM 0 HB3 ASP A 37 3.610 4.688 62.644 1.00 73.02 H new ATOM 615 N ASP A 38 1.371 5.646 64.136 1.00 14.53 N ATOM 616 CA ASP A 38 0.013 6.178 63.936 1.00 52.01 C ATOM 617 C ASP A 38 -1.019 5.422 64.776 1.00 55.12 C ATOM 618 O ASP A 38 -1.758 4.609 64.222 1.00 54.45 O ATOM 619 CB ASP A 38 -0.360 6.079 62.453 1.00 64.33 C ATOM 620 CG ASP A 38 -1.540 6.998 62.149 1.00 75.33 C ATOM 621 OD1 ASP A 38 -2.433 7.075 62.976 1.00 43.12 O ATOM 622 OD2 ASP A 38 -1.531 7.613 61.096 1.00 43.15 O ATOM 0 H ASP A 38 1.429 4.628 64.149 1.00 14.53 H new ATOM 0 HA ASP A 38 0.008 7.220 64.257 1.00 52.01 H new ATOM 0 HB2 ASP A 38 0.495 6.355 61.835 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -0.616 5.050 62.202 1.00 64.33 H new ATOM 627 N PRO A 39 -1.110 5.614 66.065 1.00 2.35 N ATOM 628 CA PRO A 39 -2.111 4.843 66.856 1.00 63.52 C ATOM 629 C PRO A 39 -3.551 5.056 66.356 1.00 2.21 C ATOM 630 O PRO A 39 -4.373 4.143 66.427 1.00 61.23 O ATOM 631 CB PRO A 39 -1.918 5.358 68.303 1.00 53.14 C ATOM 632 CG PRO A 39 -1.159 6.648 68.177 1.00 51.34 C ATOM 633 CD PRO A 39 -0.323 6.537 66.901 1.00 64.23 C ATOM 0 HA PRO A 39 -1.959 3.767 66.770 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.878 5.515 68.794 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.366 4.636 68.905 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.842 7.496 68.121 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.521 6.809 69.046 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.193 7.506 66.419 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.674 6.146 67.105 1.00 64.23 H new ATOM 641 N SER A 40 -3.848 6.249 65.833 1.00 4.33 N ATOM 642 CA SER A 40 -5.193 6.528 65.314 1.00 13.21 C ATOM 643 C SER A 40 -5.563 5.588 64.162 1.00 51.10 C ATOM 644 O SER A 40 -6.710 5.163 64.029 1.00 32.13 O ATOM 645 CB SER A 40 -5.266 7.975 64.827 1.00 51.14 C ATOM 646 OG SER A 40 -6.610 8.290 64.488 1.00 23.14 O ATOM 0 H SER A 40 -3.190 7.025 65.757 1.00 4.33 H new ATOM 0 HA SER A 40 -5.902 6.366 66.126 1.00 13.21 H new ATOM 0 HB2 SER A 40 -4.907 8.651 65.603 1.00 51.14 H new ATOM 0 HB3 SER A 40 -4.619 8.112 63.961 1.00 51.14 H new ATOM 0 HG SER A 40 -6.660 9.218 64.177 1.00 23.14 H new ATOM 652 N GLN A 41 -4.567 5.289 63.331 1.00 64.11 N ATOM 653 CA GLN A 41 -4.731 4.417 62.162 1.00 21.21 C ATOM 654 C GLN A 41 -4.536 2.947 62.466 1.00 63.34 C ATOM 655 O GLN A 41 -4.372 2.146 61.549 1.00 64.12 O ATOM 656 CB GLN A 41 -3.821 4.841 61.014 1.00 4.21 C ATOM 657 CG GLN A 41 -4.234 6.233 60.548 1.00 53.11 C ATOM 658 CD GLN A 41 -3.335 6.697 59.416 1.00 73.40 C ATOM 659 OE1 GLN A 41 -2.198 6.241 59.288 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.815 7.526 58.536 1.00 31.31 N ATOM 0 H GLN A 41 -3.618 5.644 63.447 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.771 4.540 61.858 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.781 4.845 61.339 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.895 4.130 60.191 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -5.272 6.220 60.215 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -4.175 6.935 61.380 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.757 7.900 58.648 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -3.249 7.802 57.734 1.00 31.31 H new ATOM 669 N SER A 42 -4.512 2.584 63.731 1.00 22.41 N ATOM 670 CA SER A 42 -4.280 1.194 64.065 1.00 32.10 C ATOM 671 C SER A 42 -5.323 0.311 63.408 1.00 23.14 C ATOM 672 O SER A 42 -5.031 -0.831 63.057 1.00 21.14 O ATOM 673 CB SER A 42 -4.381 1.019 65.573 1.00 2.01 C ATOM 674 OG SER A 42 -5.727 1.234 65.962 1.00 23.11 O ATOM 0 H SER A 42 -4.646 3.211 64.525 1.00 22.41 H new ATOM 0 HA SER A 42 -3.289 0.910 63.710 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.059 0.018 65.860 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.723 1.724 66.081 1.00 2.01 H new ATOM 0 HG SER A 42 -5.841 2.165 66.246 1.00 23.11 H new ATOM 680 N ALA A 43 -6.526 0.829 63.203 1.00 65.21 N ATOM 681 CA ALA A 43 -7.529 0.019 62.540 1.00 63.33 C ATOM 682 C ALA A 43 -7.079 -0.290 61.114 1.00 54.34 C ATOM 683 O ALA A 43 -7.208 -1.421 60.634 1.00 22.33 O ATOM 684 CB ALA A 43 -8.849 0.787 62.487 1.00 1.04 C ATOM 0 H ALA A 43 -6.821 1.767 63.474 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.662 -0.911 63.093 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.604 0.179 61.989 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.178 1.015 63.501 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.708 1.715 61.934 1.00 1.04 H new ATOM 690 N ASN A 44 -6.522 0.724 60.446 1.00 0.42 N ATOM 691 CA ASN A 44 -6.034 0.535 59.087 1.00 64.12 C ATOM 692 C ASN A 44 -4.943 -0.529 59.042 1.00 64.33 C ATOM 693 O ASN A 44 -4.877 -1.332 58.112 1.00 73.11 O ATOM 694 CB ASN A 44 -5.466 1.854 58.562 1.00 33.42 C ATOM 695 CG ASN A 44 -6.546 2.936 58.528 1.00 41.31 C ATOM 696 OD1 ASN A 44 -6.242 4.155 58.891 1.00 74.23 O flip ATOM 697 ND2 ASN A 44 -7.696 2.658 58.185 1.00 54.12 N flip ATOM 0 H ASN A 44 -6.401 1.665 60.819 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.868 0.208 58.466 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.641 2.178 59.196 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -5.060 1.707 57.561 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.928 1.706 57.903 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -8.416 3.380 58.183 1.00 54.12 H new ATOM 704 N LEU A 45 -4.088 -0.522 60.067 1.00 41.32 N ATOM 705 CA LEU A 45 -2.997 -1.485 60.153 1.00 63.54 C ATOM 706 C LEU A 45 -3.525 -2.903 60.273 1.00 61.15 C ATOM 707 O LEU A 45 -2.928 -3.850 59.761 1.00 54.24 O ATOM 708 CB LEU A 45 -2.112 -1.174 61.369 1.00 51.25 C ATOM 709 CG LEU A 45 -1.548 0.255 61.290 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.583 0.472 62.461 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.795 0.470 59.963 1.00 11.44 C ATOM 0 H LEU A 45 -4.132 0.138 60.844 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.411 -1.405 59.238 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.692 -1.290 62.284 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.292 -1.890 61.419 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.373 0.966 61.340 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.177 1.482 62.415 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.117 0.338 63.402 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.232 -0.250 62.400 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.404 1.487 59.927 1.00 11.44 H new ATOM 0 HD22 LEU A 45 0.030 -0.239 59.894 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.478 0.314 59.128 1.00 11.44 H new ATOM 723 N LEU A 46 -4.633 -3.043 60.990 1.00 71.41 N ATOM 724 CA LEU A 46 -5.214 -4.353 61.216 1.00 61.10 C ATOM 725 C LEU A 46 -5.557 -5.050 59.905 1.00 31.50 C ATOM 726 O LEU A 46 -5.347 -6.255 59.770 1.00 54.02 O ATOM 727 CB LEU A 46 -6.468 -4.174 62.083 1.00 60.53 C ATOM 728 CG LEU A 46 -7.093 -5.535 62.443 1.00 44.45 C ATOM 729 CD1 LEU A 46 -6.183 -6.306 63.413 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.459 -5.297 63.112 1.00 0.20 C ATOM 0 H LEU A 46 -5.141 -2.270 61.420 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.489 -4.988 61.726 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.209 -3.637 62.995 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.198 -3.565 61.550 1.00 60.53 H new ATOM 0 HG LEU A 46 -7.214 -6.122 61.533 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -6.640 -7.265 63.656 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -5.213 -6.475 62.945 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -6.050 -5.726 64.326 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.909 -6.255 63.371 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.323 -4.704 64.017 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -9.113 -4.763 62.423 1.00 0.20 H new ATOM 742 N ALA A 47 -6.075 -4.302 58.937 1.00 34.35 N ATOM 743 CA ALA A 47 -6.416 -4.913 57.655 1.00 53.05 C ATOM 744 C ALA A 47 -5.181 -5.413 56.897 1.00 12.35 C ATOM 745 O ALA A 47 -5.216 -6.472 56.268 1.00 23.24 O ATOM 746 CB ALA A 47 -7.161 -3.899 56.785 1.00 33.42 C ATOM 0 H ALA A 47 -6.264 -3.302 59.008 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.047 -5.776 57.867 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.415 -4.357 55.829 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.074 -3.587 57.291 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.526 -3.030 56.614 1.00 33.42 H new ATOM 752 N GLU A 48 -4.101 -4.630 56.939 1.00 4.11 N ATOM 753 CA GLU A 48 -2.870 -4.985 56.231 1.00 71.31 C ATOM 754 C GLU A 48 -2.207 -6.248 56.772 1.00 53.14 C ATOM 755 O GLU A 48 -1.590 -6.998 56.015 1.00 1.34 O ATOM 756 CB GLU A 48 -1.871 -3.821 56.337 1.00 1.10 C ATOM 757 CG GLU A 48 -2.386 -2.573 55.596 1.00 43.35 C ATOM 758 CD GLU A 48 -2.714 -2.887 54.138 1.00 0.13 C ATOM 759 OE1 GLU A 48 -1.869 -3.461 53.471 1.00 22.11 O ATOM 760 OE2 GLU A 48 -3.806 -2.546 53.710 1.00 1.25 O ATOM 0 H GLU A 48 -4.054 -3.750 57.453 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.148 -5.181 55.195 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.701 -3.579 57.386 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -0.911 -4.124 55.920 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -3.276 -2.192 56.097 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -1.634 -1.785 55.640 1.00 43.35 H new ATOM 767 N ALA A 49 -2.283 -6.462 58.083 1.00 33.23 N ATOM 768 CA ALA A 49 -1.619 -7.621 58.667 1.00 2.00 C ATOM 769 C ALA A 49 -2.192 -8.934 58.160 1.00 71.01 C ATOM 770 O ALA A 49 -1.449 -9.883 57.906 1.00 35.52 O ATOM 771 CB ALA A 49 -1.739 -7.572 60.191 1.00 23.43 C ATOM 0 H ALA A 49 -2.783 -5.867 58.744 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.572 -7.579 58.366 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.241 -8.440 60.623 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.270 -6.662 60.564 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -2.792 -7.579 60.473 1.00 23.43 H new ATOM 777 N LYS A 50 -3.505 -8.993 58.005 1.00 4.25 N ATOM 778 CA LYS A 50 -4.125 -10.211 57.516 1.00 23.31 C ATOM 779 C LYS A 50 -3.608 -10.574 56.130 1.00 72.12 C ATOM 780 O LYS A 50 -3.409 -11.748 55.815 1.00 75.31 O ATOM 781 CB LYS A 50 -5.647 -10.036 57.471 1.00 25.20 C ATOM 782 CG LYS A 50 -6.317 -11.361 57.089 1.00 15.54 C ATOM 783 CD LYS A 50 -7.830 -11.156 56.988 1.00 73.13 C ATOM 784 CE LYS A 50 -8.519 -12.503 56.756 1.00 33.33 C ATOM 785 NZ LYS A 50 -8.298 -12.937 55.348 1.00 30.21 N ATOM 0 H LYS A 50 -4.150 -8.228 58.206 1.00 4.25 H new ATOM 0 HA LYS A 50 -3.868 -11.021 58.199 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.012 -9.702 58.442 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -5.911 -9.264 56.748 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -5.923 -11.719 56.138 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.091 -12.123 57.835 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.206 -10.697 57.902 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.060 -10.473 56.170 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -8.123 -13.250 57.444 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -9.587 -12.417 56.958 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -8.822 -13.818 55.170 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -8.635 -12.197 54.700 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -7.283 -13.100 55.190 1.00 30.21 H new ATOM 799 N LYS A 51 -3.440 -9.556 55.290 1.00 23.43 N ATOM 800 CA LYS A 51 -3.002 -9.780 53.919 1.00 54.50 C ATOM 801 C LYS A 51 -1.635 -10.463 53.817 1.00 75.32 C ATOM 802 O LYS A 51 -1.469 -11.392 53.026 1.00 61.01 O ATOM 803 CB LYS A 51 -2.948 -8.416 53.225 1.00 24.15 C ATOM 804 CG LYS A 51 -2.630 -8.569 51.739 1.00 5.50 C ATOM 805 CD LYS A 51 -2.531 -7.177 51.114 1.00 53.11 C ATOM 806 CE LYS A 51 -2.370 -7.296 49.600 1.00 31.35 C ATOM 807 NZ LYS A 51 -3.452 -8.160 49.049 1.00 54.42 N ATOM 0 H LYS A 51 -3.599 -8.578 55.533 1.00 23.43 H new ATOM 0 HA LYS A 51 -3.711 -10.457 53.442 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -3.903 -7.905 53.345 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.191 -7.792 53.700 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -1.693 -9.110 51.607 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -3.407 -9.151 51.244 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.425 -6.599 51.349 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -1.683 -6.639 51.537 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -2.410 -6.308 49.141 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -1.395 -7.719 49.360 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -3.709 -7.830 48.097 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -3.118 -9.143 48.996 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -4.285 -8.111 49.669 1.00 54.42 H new ATOM 821 N LEU A 52 -0.660 -10.025 54.614 1.00 14.24 N ATOM 822 CA LEU A 52 0.658 -10.654 54.565 1.00 55.12 C ATOM 823 C LEU A 52 0.580 -12.113 54.998 1.00 73.34 C ATOM 824 O LEU A 52 1.275 -12.982 54.463 1.00 73.02 O ATOM 825 CB LEU A 52 1.663 -9.891 55.444 1.00 71.21 C ATOM 826 CG LEU A 52 3.079 -10.487 55.290 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.660 -10.148 53.904 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.988 -9.900 56.374 1.00 45.20 C ATOM 0 H LEU A 52 -0.753 -9.260 55.282 1.00 14.24 H new ATOM 0 HA LEU A 52 1.006 -10.618 53.533 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.673 -8.838 55.164 1.00 71.21 H new ATOM 0 HB3 LEU A 52 1.353 -9.941 56.488 1.00 71.21 H new ATOM 0 HG LEU A 52 3.020 -11.571 55.391 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.658 -10.576 53.813 1.00 53.43 H new ATOM 0 HD12 LEU A 52 3.016 -10.562 53.128 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.717 -9.066 53.788 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.990 -10.316 56.273 1.00 45.20 H new ATOM 0 HD22 LEU A 52 4.032 -8.816 56.265 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.590 -10.150 57.357 1.00 45.20 H new ATOM 840 N ASN A 53 -0.251 -12.359 56.006 1.00 30.55 N ATOM 841 CA ASN A 53 -0.396 -13.697 56.556 1.00 12.22 C ATOM 842 C ASN A 53 -0.799 -14.698 55.487 1.00 20.35 C ATOM 843 O ASN A 53 -0.315 -15.831 55.466 1.00 22.15 O ATOM 844 CB ASN A 53 -1.478 -13.658 57.642 1.00 4.55 C ATOM 845 CG ASN A 53 -1.547 -14.985 58.384 1.00 21.40 C ATOM 846 OD1 ASN A 53 -0.652 -15.258 59.291 1.00 11.02 O flip ATOM 847 ND2 ASN A 53 -2.455 -15.782 58.150 1.00 12.51 N flip ATOM 0 H ASN A 53 -0.831 -11.650 56.455 1.00 30.55 H new ATOM 0 HA ASN A 53 0.563 -14.013 56.967 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.264 -12.853 58.346 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.445 -13.438 57.190 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -3.154 -15.565 57.439 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -2.509 -16.660 58.667 1.00 12.51 H new ATOM 854 N ASP A 54 -1.694 -14.277 54.605 1.00 50.01 N ATOM 855 CA ASP A 54 -2.163 -15.149 53.542 1.00 62.34 C ATOM 856 C ASP A 54 -1.035 -15.630 52.629 1.00 11.11 C ATOM 857 O ASP A 54 -1.044 -16.772 52.177 1.00 73.25 O ATOM 858 CB ASP A 54 -3.205 -14.400 52.706 1.00 11.40 C ATOM 859 CG ASP A 54 -3.880 -15.350 51.724 1.00 5.23 C ATOM 860 OD1 ASP A 54 -3.616 -16.537 51.801 1.00 44.54 O ATOM 861 OD2 ASP A 54 -4.653 -14.875 50.908 1.00 12.01 O ATOM 0 H ASP A 54 -2.106 -13.344 54.605 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.597 -16.032 54.011 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -3.952 -13.952 53.361 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -2.727 -13.585 52.163 1.00 11.40 H new ATOM 866 N ALA A 55 -0.089 -14.746 52.316 1.00 63.33 N ATOM 867 CA ALA A 55 0.989 -15.121 51.402 1.00 75.40 C ATOM 868 C ALA A 55 1.928 -16.203 51.939 1.00 54.24 C ATOM 869 O ALA A 55 2.311 -17.105 51.194 1.00 42.04 O ATOM 870 CB ALA A 55 1.810 -13.882 51.050 1.00 14.55 C ATOM 0 H ALA A 55 -0.045 -13.790 52.670 1.00 63.33 H new ATOM 0 HA ALA A 55 0.502 -15.545 50.524 1.00 75.40 H new ATOM 0 HB1 ALA A 55 2.614 -14.160 50.369 1.00 14.55 H new ATOM 0 HB2 ALA A 55 1.167 -13.144 50.571 1.00 14.55 H new ATOM 0 HB3 ALA A 55 2.235 -13.457 51.959 1.00 14.55 H new ATOM 876 N GLN A 56 2.325 -16.116 53.208 1.00 13.12 N ATOM 877 CA GLN A 56 3.247 -17.124 53.739 1.00 70.45 C ATOM 878 C GLN A 56 2.649 -18.532 53.688 1.00 74.21 C ATOM 879 O GLN A 56 3.332 -19.495 53.339 1.00 61.33 O ATOM 880 CB GLN A 56 3.634 -16.755 55.174 1.00 75.40 C ATOM 881 CG GLN A 56 4.740 -17.688 55.684 1.00 42.42 C ATOM 882 CD GLN A 56 6.058 -17.360 54.991 1.00 1.22 C ATOM 883 OE1 GLN A 56 6.594 -16.265 55.159 1.00 75.44 O ATOM 884 NE2 GLN A 56 6.614 -18.251 54.216 1.00 25.51 N ATOM 0 H GLN A 56 2.039 -15.391 53.866 1.00 13.12 H new ATOM 0 HA GLN A 56 4.137 -17.134 53.110 1.00 70.45 H new ATOM 0 HB2 GLN A 56 3.976 -15.721 55.211 1.00 75.40 H new ATOM 0 HB3 GLN A 56 2.761 -16.826 55.823 1.00 75.40 H new ATOM 0 HG2 GLN A 56 4.850 -17.580 56.763 1.00 42.42 H new ATOM 0 HG3 GLN A 56 4.468 -18.726 55.494 1.00 42.42 H new ATOM 0 HE21 GLN A 56 6.167 -19.158 54.079 1.00 25.51 H new ATOM 0 HE22 GLN A 56 7.495 -18.041 53.748 1.00 25.51 H new ATOM 893 N ALA A 57 1.366 -18.637 54.025 1.00 41.45 N ATOM 894 CA ALA A 57 0.649 -19.919 54.010 1.00 3.34 C ATOM 895 C ALA A 57 -0.707 -19.750 53.331 1.00 45.42 C ATOM 896 O ALA A 57 -1.722 -19.595 54.010 1.00 70.24 O ATOM 897 CB ALA A 57 0.482 -20.459 55.442 1.00 15.43 C ATOM 0 H ALA A 57 0.793 -17.844 54.315 1.00 41.45 H new ATOM 0 HA ALA A 57 1.232 -20.644 53.442 1.00 3.34 H new ATOM 0 HB1 ALA A 57 -0.051 -21.409 55.413 1.00 15.43 H new ATOM 0 HB2 ALA A 57 1.464 -20.608 55.892 1.00 15.43 H new ATOM 0 HB3 ALA A 57 -0.085 -19.743 56.037 1.00 15.43 H new ATOM 903 N PRO A 58 -0.772 -19.734 52.035 1.00 72.22 N ATOM 904 CA PRO A 58 -2.076 -19.531 51.351 1.00 5.45 C ATOM 905 C PRO A 58 -3.127 -20.521 51.845 1.00 32.31 C ATOM 906 O PRO A 58 -2.845 -21.700 52.054 1.00 74.14 O ATOM 907 CB PRO A 58 -1.738 -19.757 49.865 1.00 52.14 C ATOM 908 CG PRO A 58 -0.269 -19.479 49.753 1.00 51.21 C ATOM 909 CD PRO A 58 0.342 -19.899 51.094 1.00 1.22 C ATOM 0 HA PRO A 58 -2.506 -18.548 51.542 1.00 5.45 H new ATOM 0 HB2 PRO A 58 -1.971 -20.777 49.558 1.00 52.14 H new ATOM 0 HB3 PRO A 58 -2.315 -19.091 49.223 1.00 52.14 H new ATOM 0 HG2 PRO A 58 0.173 -20.040 48.930 1.00 51.21 H new ATOM 0 HG3 PRO A 58 -0.085 -18.423 49.554 1.00 51.21 H new ATOM 0 HD2 PRO A 58 0.699 -20.928 51.069 1.00 1.22 H new ATOM 0 HD3 PRO A 58 1.193 -19.273 51.363 1.00 1.22 H new ATOM 917 N LYS A 59 -4.342 -20.014 52.032 1.00 51.24 N ATOM 918 CA LYS A 59 -5.461 -20.827 52.508 1.00 3.44 C ATOM 919 C LYS A 59 -6.358 -21.234 51.344 1.00 22.42 C ATOM 920 O LYS A 59 -6.178 -20.692 50.266 1.00 61.53 O ATOM 921 CB LYS A 59 -6.274 -20.021 53.523 1.00 35.24 C ATOM 922 CG LYS A 59 -5.401 -19.719 54.745 1.00 25.14 C ATOM 923 CD LYS A 59 -6.190 -18.883 55.766 1.00 31.13 C ATOM 924 CE LYS A 59 -7.320 -19.707 56.402 1.00 53.14 C ATOM 925 NZ LYS A 59 -6.843 -21.084 56.714 1.00 14.35 N ATOM 926 OXT LYS A 59 -7.213 -22.081 51.547 1.00 61.53 O ATOM 0 H LYS A 59 -4.580 -19.037 51.860 1.00 51.24 H new ATOM 0 HA LYS A 59 -5.069 -21.729 52.978 1.00 3.44 H new ATOM 0 HB2 LYS A 59 -6.622 -19.092 53.072 1.00 35.24 H new ATOM 0 HB3 LYS A 59 -7.160 -20.581 53.824 1.00 35.24 H new ATOM 0 HG2 LYS A 59 -5.070 -20.651 55.204 1.00 25.14 H new ATOM 0 HG3 LYS A 59 -4.505 -19.180 54.437 1.00 25.14 H new ATOM 0 HD2 LYS A 59 -5.516 -18.523 56.544 1.00 31.13 H new ATOM 0 HD3 LYS A 59 -6.609 -18.004 55.275 1.00 31.13 H new ATOM 0 HE2 LYS A 59 -7.666 -19.219 57.313 1.00 53.14 H new ATOM 0 HE3 LYS A 59 -8.171 -19.755 55.723 1.00 53.14 H new ATOM 0 HZ1 LYS A 59 -7.486 -21.527 57.401 1.00 14.35 H new ATOM 0 HZ2 LYS A 59 -6.824 -21.651 55.842 1.00 14.35 H new ATOM 0 HZ3 LYS A 59 -5.885 -21.037 57.117 1.00 14.35 H new TER 940 LYS A 59