USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=12 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 22 ASN :FLIP amide:sc= -4.11! C(o=-16!,f=-9.2!) USER MOD Set 1.2: A 59 LYS NZ :NH3+ 157:sc= -5.09! (180deg=-6.05!) USER MOD Set 2.1: A 29 ASN : amide:sc= -0.694! C(o=-0.69!,f=-2!) USER MOD Set 2.2: A 33 GLN : amide:sc=-0.000227! K(o=-0.69!,f=-2) USER MOD Set 3.1: A 10 GLN : amide:sc= 0 X(o=-0.018,f=-0.018) USER MOD Set 3.2: A 42 SER OG : rot 100:sc= -0.0183 USER MOD Single : A 1 ASP N :NH3+ 136:sc= 0.00566 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.594 K(o=-0.59,f=-2.8) USER MOD Single : A 5 LYS NZ :NH3+ -161:sc= -0.116 (180deg=-0.736) USER MOD Single : A 7 ASN :FLIP amide:sc= -0.146 F(o=-4!,f=-0.15) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.08! C(o=-6.6!,f=-1.1!) USER MOD Single : A 27 GLN : amide:sc= -0.537 X(o=-0.54,f=-0.69) USER MOD Single : A 34 SER OG : rot 78:sc= 0.796 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.445 F(o=-1.9,f=-0.44) USER MOD Single : A 50 LYS NZ :NH3+ 164:sc= -0.283 (180deg=-0.943) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -0.365 F(o=-3.1!,f=-0.37) USER MOD Single : A 56 GLN : amide:sc= -4.46! C(o=-4.5!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.044 20.828 78.417 1.00 4.00 N ATOM 2 CA ASP A 1 -8.247 19.500 79.061 1.00 0.02 C ATOM 3 C ASP A 1 -8.725 18.499 78.015 1.00 22.23 C ATOM 4 O ASP A 1 -9.626 18.792 77.230 1.00 11.23 O ATOM 5 CB ASP A 1 -9.289 19.630 80.173 1.00 4.31 C ATOM 6 CG ASP A 1 -9.413 18.312 80.929 1.00 21.31 C ATOM 7 OD1 ASP A 1 -8.617 18.089 81.827 1.00 55.03 O ATOM 8 OD2 ASP A 1 -10.302 17.543 80.599 1.00 62.33 O ATOM 0 H1 ASP A 1 -8.442 21.573 79.024 1.00 4.00 H new ATOM 0 H2 ASP A 1 -7.027 20.997 78.284 1.00 4.00 H new ATOM 0 H3 ASP A 1 -8.521 20.842 77.493 1.00 4.00 H new ATOM 0 HA ASP A 1 -7.308 19.150 79.489 1.00 0.02 H new ATOM 0 HB2 ASP A 1 -9.003 20.427 80.859 1.00 4.31 H new ATOM 0 HB3 ASP A 1 -10.254 19.907 79.748 1.00 4.31 H new ATOM 15 N VAL A 2 -8.114 17.311 78.010 1.00 72.12 N ATOM 16 CA VAL A 2 -8.481 16.260 77.053 1.00 65.50 C ATOM 17 C VAL A 2 -9.035 15.042 77.789 1.00 40.21 C ATOM 18 O VAL A 2 -8.475 14.601 78.793 1.00 54.31 O ATOM 19 CB VAL A 2 -7.246 15.855 76.246 1.00 42.24 C ATOM 20 CG1 VAL A 2 -7.642 14.837 75.176 1.00 71.33 C ATOM 21 CG2 VAL A 2 -6.651 17.094 75.574 1.00 32.35 C ATOM 0 H VAL A 2 -7.366 17.052 78.654 1.00 72.12 H new ATOM 0 HA VAL A 2 -9.250 16.643 76.382 1.00 65.50 H new ATOM 0 HB VAL A 2 -6.508 15.409 76.913 1.00 42.24 H new ATOM 0 HG11 VAL A 2 -6.760 14.550 74.603 1.00 71.33 H new ATOM 0 HG12 VAL A 2 -8.067 13.954 75.653 1.00 71.33 H new ATOM 0 HG13 VAL A 2 -8.381 15.280 74.508 1.00 71.33 H new ATOM 0 HG21 VAL A 2 -5.771 16.808 74.998 1.00 32.35 H new ATOM 0 HG22 VAL A 2 -7.391 17.538 74.909 1.00 32.35 H new ATOM 0 HG23 VAL A 2 -6.366 17.820 76.336 1.00 32.35 H new ATOM 31 N ASP A 3 -10.144 14.509 77.281 1.00 64.54 N ATOM 32 CA ASP A 3 -10.780 13.346 77.894 1.00 51.40 C ATOM 33 C ASP A 3 -9.798 12.170 77.968 1.00 55.22 C ATOM 34 O ASP A 3 -9.776 11.428 78.951 1.00 31.52 O ATOM 35 CB ASP A 3 -12.021 12.965 77.083 1.00 2.12 C ATOM 36 CG ASP A 3 -13.076 14.062 77.204 1.00 2.21 C ATOM 37 OD1 ASP A 3 -12.918 14.916 78.060 1.00 31.33 O ATOM 38 OD2 ASP A 3 -14.024 14.031 76.438 1.00 53.33 O ATOM 0 H ASP A 3 -10.619 14.862 76.450 1.00 64.54 H new ATOM 0 HA ASP A 3 -11.079 13.594 78.912 1.00 51.40 H new ATOM 0 HB2 ASP A 3 -11.752 12.820 76.037 1.00 2.12 H new ATOM 0 HB3 ASP A 3 -12.425 12.018 77.442 1.00 2.12 H new ATOM 43 N ASN A 4 -8.975 12.031 76.929 1.00 21.22 N ATOM 44 CA ASN A 4 -7.961 10.971 76.870 1.00 74.53 C ATOM 45 C ASN A 4 -8.569 9.569 76.955 1.00 2.31 C ATOM 46 O ASN A 4 -8.046 8.699 77.651 1.00 73.04 O ATOM 47 CB ASN A 4 -6.951 11.157 78.005 1.00 35.42 C ATOM 48 CG ASN A 4 -6.299 12.531 77.900 1.00 15.25 C ATOM 49 OD1 ASN A 4 -5.984 12.987 76.801 1.00 73.42 O ATOM 50 ND2 ASN A 4 -6.075 13.222 78.984 1.00 41.51 N ATOM 0 H ASN A 4 -8.989 12.641 76.112 1.00 21.22 H new ATOM 0 HA ASN A 4 -7.466 11.055 75.902 1.00 74.53 H new ATOM 0 HB2 ASN A 4 -7.451 11.055 78.968 1.00 35.42 H new ATOM 0 HB3 ASN A 4 -6.189 10.379 77.957 1.00 35.42 H new ATOM 0 HD21 ASN A 4 -5.638 14.142 78.921 1.00 41.51 H new ATOM 0 HD22 ASN A 4 -6.337 12.843 79.894 1.00 41.51 H new ATOM 57 N LYS A 5 -9.660 9.347 76.227 1.00 24.34 N ATOM 58 CA LYS A 5 -10.330 8.038 76.201 1.00 63.52 C ATOM 59 C LYS A 5 -9.884 7.205 75.001 1.00 65.42 C ATOM 60 O LYS A 5 -9.515 7.740 73.956 1.00 22.02 O ATOM 61 CB LYS A 5 -11.846 8.218 76.183 1.00 32.14 C ATOM 62 CG LYS A 5 -12.281 8.867 77.496 1.00 62.41 C ATOM 63 CD LYS A 5 -13.807 8.962 77.546 1.00 65.43 C ATOM 64 CE LYS A 5 -14.232 9.720 78.806 1.00 5.34 C ATOM 65 NZ LYS A 5 -13.576 9.110 79.999 1.00 2.24 N ATOM 0 H LYS A 5 -10.105 10.056 75.643 1.00 24.34 H new ATOM 0 HA LYS A 5 -10.045 7.501 77.106 1.00 63.52 H new ATOM 0 HB2 LYS A 5 -12.142 8.840 75.338 1.00 32.14 H new ATOM 0 HB3 LYS A 5 -12.339 7.254 76.057 1.00 32.14 H new ATOM 0 HG2 LYS A 5 -11.916 8.282 78.340 1.00 62.41 H new ATOM 0 HG3 LYS A 5 -11.842 9.861 77.584 1.00 62.41 H new ATOM 0 HD2 LYS A 5 -14.179 9.474 76.658 1.00 65.43 H new ATOM 0 HD3 LYS A 5 -14.244 7.963 77.545 1.00 65.43 H new ATOM 0 HE2 LYS A 5 -13.954 10.771 78.722 1.00 5.34 H new ATOM 0 HE3 LYS A 5 -15.316 9.685 78.916 1.00 5.34 H new ATOM 0 HZ1 LYS A 5 -14.089 9.391 80.859 1.00 2.24 H new ATOM 0 HZ2 LYS A 5 -13.590 8.074 79.911 1.00 2.24 H new ATOM 0 HZ3 LYS A 5 -12.591 9.439 80.060 1.00 2.24 H new ATOM 79 N PHE A 6 -9.923 5.882 75.172 1.00 34.42 N ATOM 80 CA PHE A 6 -9.529 4.939 74.121 1.00 65.23 C ATOM 81 C PHE A 6 -10.609 3.871 73.978 1.00 31.13 C ATOM 82 O PHE A 6 -11.460 3.730 74.857 1.00 43.25 O ATOM 83 CB PHE A 6 -8.192 4.285 74.479 1.00 73.01 C ATOM 84 CG PHE A 6 -8.354 3.451 75.727 1.00 30.30 C ATOM 85 CD1 PHE A 6 -8.245 4.052 76.988 1.00 30.30 C ATOM 86 CD2 PHE A 6 -8.610 2.078 75.627 1.00 1.34 C ATOM 87 CE1 PHE A 6 -8.393 3.282 78.147 1.00 32.22 C ATOM 88 CE2 PHE A 6 -8.758 1.306 76.788 1.00 5.13 C ATOM 89 CZ PHE A 6 -8.649 1.909 78.048 1.00 14.35 C ATOM 0 H PHE A 6 -10.227 5.435 76.037 1.00 34.42 H new ATOM 0 HA PHE A 6 -9.415 5.472 73.177 1.00 65.23 H new ATOM 0 HB2 PHE A 6 -7.849 3.661 73.654 1.00 73.01 H new ATOM 0 HB3 PHE A 6 -7.432 5.050 74.637 1.00 73.01 H new ATOM 0 HD1 PHE A 6 -8.047 5.111 77.066 1.00 30.30 H new ATOM 0 HD2 PHE A 6 -8.693 1.614 74.656 1.00 1.34 H new ATOM 0 HE1 PHE A 6 -8.310 3.747 79.118 1.00 32.22 H new ATOM 0 HE2 PHE A 6 -8.956 0.247 76.711 1.00 5.13 H new ATOM 0 HZ PHE A 6 -8.762 1.315 78.943 1.00 14.35 H new ATOM 99 N ASN A 7 -10.606 3.141 72.857 1.00 24.33 N ATOM 100 CA ASN A 7 -11.634 2.122 72.621 1.00 2.44 C ATOM 101 C ASN A 7 -11.091 0.720 72.846 1.00 4.24 C ATOM 102 O ASN A 7 -10.016 0.364 72.359 1.00 63.22 O ATOM 103 CB ASN A 7 -12.141 2.237 71.182 1.00 1.34 C ATOM 104 CG ASN A 7 -12.835 3.580 70.978 1.00 61.41 C ATOM 105 OD1 ASN A 7 -12.896 4.427 71.968 1.00 31.24 O flip ATOM 106 ND2 ASN A 7 -13.334 3.862 69.890 1.00 44.11 N flip ATOM 0 H ASN A 7 -9.916 3.234 72.111 1.00 24.33 H new ATOM 0 HA ASN A 7 -12.447 2.292 73.327 1.00 2.44 H new ATOM 0 HB2 ASN A 7 -11.308 2.139 70.486 1.00 1.34 H new ATOM 0 HB3 ASN A 7 -12.834 1.424 70.966 1.00 1.34 H new ATOM 0 HD21 ASN A 7 -13.284 3.197 69.118 1.00 44.11 H new ATOM 0 HD22 ASN A 7 -13.798 4.761 69.759 1.00 44.11 H new ATOM 113 N LYS A 8 -11.860 -0.079 73.575 1.00 61.30 N ATOM 114 CA LYS A 8 -11.469 -1.449 73.848 1.00 61.55 C ATOM 115 C LYS A 8 -11.285 -2.202 72.540 1.00 72.40 C ATOM 116 O LYS A 8 -10.420 -3.068 72.427 1.00 42.23 O ATOM 117 CB LYS A 8 -12.536 -2.146 74.694 1.00 32.14 C ATOM 118 CG LYS A 8 -12.657 -1.445 76.048 1.00 14.23 C ATOM 119 CD LYS A 8 -13.551 -2.272 76.977 1.00 51.30 C ATOM 120 CE LYS A 8 -14.980 -2.323 76.425 1.00 52.51 C ATOM 121 NZ LYS A 8 -15.919 -2.695 77.521 1.00 71.20 N ATOM 0 H LYS A 8 -12.752 0.199 73.984 1.00 61.30 H new ATOM 0 HA LYS A 8 -10.528 -1.442 74.399 1.00 61.55 H new ATOM 0 HB2 LYS A 8 -13.495 -2.126 74.176 1.00 32.14 H new ATOM 0 HB3 LYS A 8 -12.273 -3.194 74.838 1.00 32.14 H new ATOM 0 HG2 LYS A 8 -11.670 -1.320 76.493 1.00 14.23 H new ATOM 0 HG3 LYS A 8 -13.076 -0.448 75.916 1.00 14.23 H new ATOM 0 HD2 LYS A 8 -13.153 -3.282 77.072 1.00 51.30 H new ATOM 0 HD3 LYS A 8 -13.554 -1.835 77.976 1.00 51.30 H new ATOM 0 HE2 LYS A 8 -15.256 -1.354 76.008 1.00 52.51 H new ATOM 0 HE3 LYS A 8 -15.043 -3.049 75.614 1.00 52.51 H new ATOM 0 HZ1 LYS A 8 -16.890 -2.730 77.149 1.00 71.20 H new ATOM 0 HZ2 LYS A 8 -15.659 -3.628 77.899 1.00 71.20 H new ATOM 0 HZ3 LYS A 8 -15.865 -1.986 78.280 1.00 71.20 H new ATOM 135 N GLU A 9 -12.108 -1.876 71.548 1.00 72.23 N ATOM 136 CA GLU A 9 -12.007 -2.550 70.265 1.00 15.52 C ATOM 137 C GLU A 9 -10.641 -2.291 69.638 1.00 22.04 C ATOM 138 O GLU A 9 -10.075 -3.170 68.994 1.00 4.12 O ATOM 139 CB GLU A 9 -13.106 -2.044 69.319 1.00 2.22 C ATOM 140 CG GLU A 9 -14.493 -2.430 69.853 1.00 55.14 C ATOM 141 CD GLU A 9 -14.645 -3.948 69.931 1.00 44.44 C ATOM 142 OE1 GLU A 9 -13.877 -4.638 69.282 1.00 40.33 O ATOM 143 OE2 GLU A 9 -15.542 -4.397 70.625 1.00 35.20 O ATOM 0 H GLU A 9 -12.836 -1.164 71.607 1.00 72.23 H new ATOM 0 HA GLU A 9 -12.130 -3.621 70.425 1.00 15.52 H new ATOM 0 HB2 GLU A 9 -13.037 -0.961 69.218 1.00 2.22 H new ATOM 0 HB3 GLU A 9 -12.962 -2.467 68.325 1.00 2.22 H new ATOM 0 HG2 GLU A 9 -14.640 -1.995 70.841 1.00 55.14 H new ATOM 0 HG3 GLU A 9 -15.265 -2.016 69.204 1.00 55.14 H new ATOM 150 N GLN A 10 -10.095 -1.094 69.843 1.00 44.42 N ATOM 151 CA GLN A 10 -8.778 -0.795 69.291 1.00 55.14 C ATOM 152 C GLN A 10 -7.764 -1.794 69.841 1.00 44.55 C ATOM 153 O GLN A 10 -6.888 -2.295 69.122 1.00 74.40 O ATOM 154 CB GLN A 10 -8.372 0.631 69.672 1.00 42.31 C ATOM 155 CG GLN A 10 -7.088 1.016 68.937 1.00 54.11 C ATOM 156 CD GLN A 10 -6.608 2.385 69.409 1.00 24.14 C ATOM 157 OE1 GLN A 10 -6.303 2.564 70.589 1.00 71.44 O ATOM 158 NE2 GLN A 10 -6.523 3.367 68.554 1.00 70.02 N ATOM 0 H GLN A 10 -10.529 -0.337 70.371 1.00 44.42 H new ATOM 0 HA GLN A 10 -8.808 -0.874 68.204 1.00 55.14 H new ATOM 0 HB2 GLN A 10 -9.171 1.327 69.417 1.00 42.31 H new ATOM 0 HB3 GLN A 10 -8.220 0.701 70.749 1.00 42.31 H new ATOM 0 HG2 GLN A 10 -6.316 0.268 69.119 1.00 54.11 H new ATOM 0 HG3 GLN A 10 -7.266 1.035 67.862 1.00 54.11 H new ATOM 0 HE21 GLN A 10 -6.776 3.216 67.577 1.00 70.02 H new ATOM 0 HE22 GLN A 10 -6.203 4.285 68.862 1.00 70.02 H new ATOM 167 N GLN A 11 -7.919 -2.109 71.123 1.00 23.31 N ATOM 168 CA GLN A 11 -7.043 -3.075 71.768 1.00 35.21 C ATOM 169 C GLN A 11 -7.125 -4.415 71.048 1.00 31.32 C ATOM 170 O GLN A 11 -6.131 -5.124 70.908 1.00 14.42 O ATOM 171 CB GLN A 11 -7.425 -3.253 73.240 1.00 43.44 C ATOM 172 CG GLN A 11 -6.365 -4.103 73.943 1.00 25.43 C ATOM 173 CD GLN A 11 -6.717 -4.258 75.418 1.00 5.02 C ATOM 174 OE1 GLN A 11 -7.650 -3.620 75.906 1.00 45.33 O ATOM 175 NE2 GLN A 11 -6.020 -5.072 76.163 1.00 62.12 N ATOM 0 H GLN A 11 -8.637 -1.712 71.729 1.00 23.31 H new ATOM 0 HA GLN A 11 -6.021 -2.700 71.717 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.507 -2.281 73.726 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.401 -3.732 73.318 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.301 -5.083 73.471 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.386 -3.635 73.841 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -5.247 -5.600 75.757 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -6.248 -5.180 77.151 1.00 62.12 H new ATOM 184 N ASN A 12 -8.331 -4.757 70.597 1.00 13.41 N ATOM 185 CA ASN A 12 -8.551 -6.011 69.899 1.00 72.10 C ATOM 186 C ASN A 12 -7.639 -6.113 68.693 1.00 64.04 C ATOM 187 O ASN A 12 -7.164 -7.198 68.355 1.00 71.12 O ATOM 188 CB ASN A 12 -10.009 -6.129 69.451 1.00 65.50 C ATOM 189 CG ASN A 12 -10.303 -7.560 69.014 1.00 14.44 C ATOM 190 OD1 ASN A 12 -10.210 -8.488 69.818 1.00 30.24 O ATOM 191 ND2 ASN A 12 -10.655 -7.796 67.778 1.00 22.34 N ATOM 0 H ASN A 12 -9.166 -4.181 70.705 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.325 -6.825 70.587 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.673 -5.845 70.267 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -10.203 -5.441 68.628 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -10.853 -8.750 67.478 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -10.731 -7.026 67.114 1.00 22.34 H new ATOM 198 N ALA A 13 -7.407 -4.985 68.027 1.00 31.21 N ATOM 199 CA ALA A 13 -6.565 -5.001 66.851 1.00 71.52 C ATOM 200 C ALA A 13 -5.168 -5.466 67.225 1.00 24.53 C ATOM 201 O ALA A 13 -4.544 -6.235 66.493 1.00 54.55 O ATOM 202 CB ALA A 13 -6.492 -3.584 66.269 1.00 63.24 C ATOM 0 H ALA A 13 -7.784 -4.071 68.279 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.984 -5.685 66.112 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.859 -3.587 65.382 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -7.494 -3.250 65.999 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -6.072 -2.907 67.012 1.00 63.24 H new ATOM 208 N PHE A 14 -4.694 -5.028 68.387 1.00 65.22 N ATOM 209 CA PHE A 14 -3.372 -5.446 68.848 1.00 35.44 C ATOM 210 C PHE A 14 -3.249 -6.949 69.034 1.00 4.41 C ATOM 211 O PHE A 14 -2.256 -7.558 68.639 1.00 71.43 O ATOM 212 CB PHE A 14 -3.087 -4.807 70.207 1.00 55.01 C ATOM 213 CG PHE A 14 -1.688 -5.163 70.654 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.600 -4.385 70.251 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.485 -6.275 71.495 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.693 -4.713 70.678 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.194 -6.599 71.921 1.00 42.42 C ATOM 218 CZ PHE A 14 0.896 -5.820 71.512 1.00 2.31 C ATOM 0 H PHE A 14 -5.192 -4.398 69.016 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.667 -5.131 68.078 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -3.193 -3.724 70.140 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.813 -5.154 70.942 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.756 -3.530 69.610 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.325 -6.876 71.810 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.534 -4.112 70.364 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.037 -7.451 72.566 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.893 -6.073 71.840 1.00 2.31 H new ATOM 228 N TRP A 15 -4.232 -7.527 69.704 1.00 12.23 N ATOM 229 CA TRP A 15 -4.183 -8.944 70.010 1.00 25.15 C ATOM 230 C TRP A 15 -4.107 -9.821 68.761 1.00 25.25 C ATOM 231 O TRP A 15 -3.404 -10.832 68.744 1.00 74.33 O ATOM 232 CB TRP A 15 -5.390 -9.347 70.850 1.00 34.13 C ATOM 233 CG TRP A 15 -5.121 -10.698 71.412 1.00 51.05 C ATOM 234 CD1 TRP A 15 -4.471 -10.894 72.575 1.00 42.54 C ATOM 235 CD2 TRP A 15 -5.436 -12.018 70.884 1.00 12.12 C ATOM 236 NE1 TRP A 15 -4.353 -12.240 72.801 1.00 41.15 N ATOM 237 CE2 TRP A 15 -4.941 -12.985 71.793 1.00 34.20 C ATOM 238 CE3 TRP A 15 -6.093 -12.472 69.726 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -5.092 -14.352 71.561 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -6.248 -13.848 69.491 1.00 73.32 C ATOM 241 CH2 TRP A 15 -5.750 -14.785 70.408 1.00 14.45 C ATOM 0 H TRP A 15 -5.064 -7.043 70.042 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.265 -9.108 70.575 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -5.556 -8.626 71.651 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -6.293 -9.360 70.240 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -4.102 -10.115 73.225 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -3.888 -12.644 73.614 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -6.480 -11.759 69.014 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.703 -15.070 72.268 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -6.754 -14.187 68.599 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -5.875 -15.842 70.222 1.00 14.45 H new ATOM 252 N GLU A 16 -4.864 -9.448 67.732 1.00 74.21 N ATOM 253 CA GLU A 16 -4.905 -10.234 66.502 1.00 41.10 C ATOM 254 C GLU A 16 -3.548 -10.295 65.817 1.00 51.32 C ATOM 255 O GLU A 16 -3.200 -11.309 65.206 1.00 41.00 O ATOM 256 CB GLU A 16 -5.936 -9.650 65.545 1.00 2.25 C ATOM 257 CG GLU A 16 -7.332 -9.779 66.160 1.00 70.52 C ATOM 258 CD GLU A 16 -8.384 -9.263 65.184 1.00 51.23 C ATOM 259 OE1 GLU A 16 -8.002 -8.691 64.178 1.00 0.43 O ATOM 260 OE2 GLU A 16 -9.559 -9.449 65.458 1.00 3.24 O ATOM 0 H GLU A 16 -5.452 -8.615 67.725 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.186 -11.251 66.775 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.710 -8.603 65.345 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.898 -10.173 64.589 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.534 -10.821 66.407 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.381 -9.215 67.091 1.00 70.52 H new ATOM 267 N ILE A 17 -2.774 -9.222 65.914 1.00 1.12 N ATOM 268 CA ILE A 17 -1.466 -9.227 65.281 1.00 74.12 C ATOM 269 C ILE A 17 -0.664 -10.391 65.835 1.00 52.43 C ATOM 270 O ILE A 17 0.048 -11.079 65.105 1.00 71.24 O ATOM 271 CB ILE A 17 -0.718 -7.919 65.580 1.00 31.21 C ATOM 272 CG1 ILE A 17 -1.535 -6.694 65.134 1.00 21.11 C ATOM 273 CG2 ILE A 17 0.622 -7.915 64.846 1.00 5.42 C ATOM 274 CD1 ILE A 17 -2.094 -6.889 63.721 1.00 11.10 C ATOM 0 H ILE A 17 -3.019 -8.364 66.408 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.591 -9.323 64.202 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.561 -7.860 66.657 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -2.355 -6.526 65.833 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.906 -5.804 65.160 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.151 -6.986 65.059 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.223 -8.760 65.181 1.00 5.42 H new ATOM 0 HG23 ILE A 17 0.449 -7.996 63.773 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -2.667 -6.008 63.432 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -1.271 -7.033 63.021 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -2.742 -7.765 63.704 1.00 11.10 H new ATOM 286 N LEU A 18 -0.785 -10.607 67.135 1.00 13.32 N ATOM 287 CA LEU A 18 -0.074 -11.697 67.777 1.00 64.35 C ATOM 288 C LEU A 18 -0.504 -13.058 67.221 1.00 73.55 C ATOM 289 O LEU A 18 0.293 -13.992 67.148 1.00 1.11 O ATOM 290 CB LEU A 18 -0.331 -11.681 69.288 1.00 23.24 C ATOM 291 CG LEU A 18 0.090 -10.337 69.908 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.079 -10.414 71.432 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.559 -10.021 69.568 1.00 62.50 C ATOM 0 H LEU A 18 -1.364 -10.047 67.760 1.00 13.32 H new ATOM 0 HA LEU A 18 0.987 -11.553 67.573 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.389 -11.859 69.482 1.00 23.24 H new ATOM 0 HB3 LEU A 18 0.221 -12.492 69.762 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.538 -9.545 69.501 1.00 32.10 H new ATOM 0 HD11 LEU A 18 0.217 -9.465 71.879 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.122 -10.618 71.673 1.00 51.45 H new ATOM 0 HD13 LEU A 18 0.548 -11.213 71.828 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.839 -9.067 70.015 1.00 62.50 H new ATOM 0 HD22 LEU A 18 2.201 -10.809 69.962 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.678 -9.964 68.486 1.00 62.50 H new ATOM 305 N HIS A 19 -1.789 -13.169 66.892 1.00 44.31 N ATOM 306 CA HIS A 19 -2.356 -14.430 66.412 1.00 21.24 C ATOM 307 C HIS A 19 -1.692 -14.994 65.150 1.00 30.12 C ATOM 308 O HIS A 19 -1.454 -16.190 65.084 1.00 12.43 O ATOM 309 CB HIS A 19 -3.847 -14.236 66.132 1.00 12.43 C ATOM 310 CG HIS A 19 -4.460 -15.551 65.735 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.563 -16.616 66.616 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.007 -15.987 64.553 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.150 -17.633 65.956 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.441 -17.302 64.695 1.00 31.43 N ATOM 0 H HIS A 19 -2.459 -12.402 66.949 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.175 -15.156 67.205 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.346 -13.843 67.018 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -3.986 -13.503 65.337 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.088 -15.399 63.651 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -5.360 -18.598 66.393 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -5.886 -17.887 63.988 1.00 31.43 H new ATOM 323 N LEU A 20 -1.414 -14.136 64.165 1.00 53.41 N ATOM 324 CA LEU A 20 -0.828 -14.576 62.873 1.00 33.53 C ATOM 325 C LEU A 20 0.113 -15.785 63.034 1.00 54.01 C ATOM 326 O LEU A 20 1.319 -15.602 63.209 1.00 31.14 O ATOM 327 CB LEU A 20 -0.014 -13.423 62.269 1.00 25.23 C ATOM 328 CG LEU A 20 -0.817 -12.116 62.281 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.076 -10.978 61.782 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.036 -12.243 61.365 1.00 14.15 C ATOM 0 H LEU A 20 -1.581 -13.132 64.227 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.657 -14.867 62.228 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.910 -13.291 62.833 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.269 -13.670 61.246 1.00 25.23 H new ATOM 0 HG LEU A 20 -1.155 -11.908 63.296 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.487 -10.045 61.787 1.00 11.51 H new ATOM 0 HD12 LEU A 20 0.943 -10.882 62.436 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.409 -11.195 60.767 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.601 -11.311 61.379 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.706 -12.452 60.347 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.671 -13.057 61.715 1.00 14.15 H new ATOM 342 N PRO A 21 -0.397 -17.018 63.021 1.00 5.43 N ATOM 343 CA PRO A 21 0.476 -18.221 63.239 1.00 4.55 C ATOM 344 C PRO A 21 1.491 -18.471 62.113 1.00 42.01 C ATOM 345 O PRO A 21 2.601 -18.943 62.356 1.00 40.55 O ATOM 346 CB PRO A 21 -0.530 -19.378 63.368 1.00 51.03 C ATOM 347 CG PRO A 21 -1.724 -18.947 62.579 1.00 52.01 C ATOM 348 CD PRO A 21 -1.802 -17.418 62.713 1.00 10.12 C ATOM 0 HA PRO A 21 1.110 -18.095 64.116 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.114 -20.307 62.978 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -0.791 -19.559 64.411 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.626 -19.241 61.534 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.631 -19.417 62.959 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.158 -16.953 61.794 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.487 -17.120 63.507 1.00 10.12 H new ATOM 356 N ASN A 22 1.080 -18.171 60.885 1.00 21.44 N ATOM 357 CA ASN A 22 1.929 -18.383 59.711 1.00 1.13 C ATOM 358 C ASN A 22 3.254 -17.626 59.781 1.00 54.44 C ATOM 359 O ASN A 22 4.261 -18.084 59.250 1.00 64.32 O ATOM 360 CB ASN A 22 1.180 -17.998 58.431 1.00 64.41 C ATOM 361 CG ASN A 22 -0.018 -18.919 58.218 1.00 1.31 C ATOM 362 OD1 ASN A 22 -0.950 -18.574 57.369 1.00 33.00 O flip ATOM 363 ND2 ASN A 22 -0.099 -19.986 58.826 1.00 41.12 N flip ATOM 0 H ASN A 22 0.162 -17.779 60.674 1.00 21.44 H new ATOM 0 HA ASN A 22 2.169 -19.446 59.696 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.844 -16.963 58.496 1.00 64.41 H new ATOM 0 HB3 ASN A 22 1.852 -18.062 57.575 1.00 64.41 H new ATOM 0 HD21 ASN A 22 0.630 -20.252 59.488 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.895 -20.604 58.668 1.00 41.12 H new ATOM 370 N LEU A 23 3.237 -16.442 60.388 1.00 72.44 N ATOM 371 CA LEU A 23 4.436 -15.596 60.458 1.00 24.15 C ATOM 372 C LEU A 23 5.279 -15.836 61.706 1.00 4.35 C ATOM 373 O LEU A 23 4.757 -16.083 62.794 1.00 20.33 O ATOM 374 CB LEU A 23 4.038 -14.115 60.393 1.00 62.31 C ATOM 375 CG LEU A 23 3.392 -13.774 59.031 1.00 5.24 C ATOM 376 CD1 LEU A 23 1.934 -14.292 58.930 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.426 -12.249 58.833 1.00 50.21 C ATOM 0 H LEU A 23 2.413 -16.044 60.838 1.00 72.44 H new ATOM 0 HA LEU A 23 5.051 -15.869 59.601 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.339 -13.887 61.198 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.918 -13.491 60.548 1.00 62.31 H new ATOM 0 HG LEU A 23 3.962 -14.272 58.247 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.521 -14.029 57.956 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.924 -15.376 59.048 1.00 2.41 H new ATOM 0 HD13 LEU A 23 1.331 -13.836 59.715 1.00 2.41 H new ATOM 0 HD21 LEU A 23 2.973 -11.996 57.875 1.00 50.21 H new ATOM 0 HD22 LEU A 23 2.870 -11.765 59.636 1.00 50.21 H new ATOM 0 HD23 LEU A 23 4.460 -11.903 58.848 1.00 50.21 H new ATOM 389 N ASN A 24 6.605 -15.746 61.523 1.00 53.33 N ATOM 390 CA ASN A 24 7.544 -15.939 62.624 1.00 34.12 C ATOM 391 C ASN A 24 7.620 -14.675 63.476 1.00 21.20 C ATOM 392 O ASN A 24 7.017 -13.656 63.140 1.00 4.03 O ATOM 393 CB ASN A 24 8.935 -16.315 62.098 1.00 54.45 C ATOM 394 CG ASN A 24 9.601 -15.135 61.395 1.00 14.24 C ATOM 395 OD1 ASN A 24 8.970 -14.001 61.277 1.00 52.10 O flip ATOM 396 ND2 ASN A 24 10.733 -15.255 60.927 1.00 10.10 N flip ATOM 0 H ASN A 24 7.044 -15.542 60.625 1.00 53.33 H new ATOM 0 HA ASN A 24 7.184 -16.761 63.243 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.561 -16.648 62.926 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.850 -17.152 61.406 1.00 54.45 H new ATOM 0 HD21 ASN A 24 11.231 -16.141 61.017 1.00 10.10 H new ATOM 0 HD22 ASN A 24 11.173 -14.469 60.449 1.00 10.10 H new ATOM 403 N GLU A 25 8.307 -14.766 64.604 1.00 2.50 N ATOM 404 CA GLU A 25 8.390 -13.645 65.537 1.00 70.01 C ATOM 405 C GLU A 25 8.977 -12.353 64.941 1.00 23.41 C ATOM 406 O GLU A 25 8.557 -11.267 65.333 1.00 54.44 O ATOM 407 CB GLU A 25 9.234 -14.076 66.745 1.00 41.34 C ATOM 408 CG GLU A 25 9.229 -12.986 67.826 1.00 14.41 C ATOM 409 CD GLU A 25 10.147 -13.392 68.973 1.00 31.22 C ATOM 410 OE1 GLU A 25 10.749 -14.449 68.878 1.00 53.54 O ATOM 411 OE2 GLU A 25 10.234 -12.640 69.930 1.00 60.43 O ATOM 0 H GLU A 25 8.815 -15.600 64.898 1.00 2.50 H new ATOM 0 HA GLU A 25 7.365 -13.400 65.817 1.00 70.01 H new ATOM 0 HB2 GLU A 25 8.841 -15.006 67.157 1.00 41.34 H new ATOM 0 HB3 GLU A 25 10.257 -14.276 66.427 1.00 41.34 H new ATOM 0 HG2 GLU A 25 9.560 -12.038 67.401 1.00 14.41 H new ATOM 0 HG3 GLU A 25 8.215 -12.833 68.196 1.00 14.41 H new ATOM 418 N GLU A 26 9.964 -12.424 64.050 1.00 15.03 N ATOM 419 CA GLU A 26 10.537 -11.170 63.542 1.00 73.00 C ATOM 420 C GLU A 26 9.506 -10.309 62.794 1.00 60.10 C ATOM 421 O GLU A 26 9.463 -9.083 62.966 1.00 20.24 O ATOM 422 CB GLU A 26 11.711 -11.493 62.609 1.00 33.15 C ATOM 423 CG GLU A 26 12.421 -10.203 62.179 1.00 23.24 C ATOM 424 CD GLU A 26 13.524 -10.528 61.176 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.672 -11.694 60.847 1.00 33.33 O ATOM 426 OE2 GLU A 26 14.203 -9.608 60.754 1.00 64.52 O ATOM 0 H GLU A 26 10.369 -13.283 63.678 1.00 15.03 H new ATOM 0 HA GLU A 26 10.876 -10.592 64.402 1.00 73.00 H new ATOM 0 HB2 GLU A 26 12.416 -12.152 63.115 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.350 -12.027 61.730 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.704 -9.514 61.733 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.845 -9.703 63.050 1.00 23.24 H new ATOM 433 N GLN A 27 8.652 -10.942 61.995 1.00 53.11 N ATOM 434 CA GLN A 27 7.621 -10.194 61.279 1.00 10.33 C ATOM 435 C GLN A 27 6.657 -9.512 62.232 1.00 42.41 C ATOM 436 O GLN A 27 6.168 -8.415 61.966 1.00 34.43 O ATOM 437 CB GLN A 27 6.842 -11.110 60.346 1.00 64.43 C ATOM 438 CG GLN A 27 7.760 -11.653 59.250 1.00 31.30 C ATOM 439 CD GLN A 27 6.959 -12.532 58.296 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.724 -13.707 58.583 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.511 -12.028 57.179 1.00 5.41 N ATOM 0 H GLN A 27 8.650 -11.948 61.828 1.00 53.11 H new ATOM 0 HA GLN A 27 8.131 -9.427 60.696 1.00 10.33 H new ATOM 0 HB2 GLN A 27 6.411 -11.936 60.912 1.00 64.43 H new ATOM 0 HB3 GLN A 27 6.012 -10.564 59.898 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.216 -10.828 58.703 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.572 -12.228 59.695 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.707 -11.055 56.944 1.00 5.41 H new ATOM 0 HE22 GLN A 27 5.965 -12.607 56.541 1.00 5.41 H new ATOM 450 N ARG A 28 6.366 -10.195 63.333 1.00 62.14 N ATOM 451 CA ARG A 28 5.427 -9.674 64.312 1.00 4.15 C ATOM 452 C ARG A 28 5.913 -8.328 64.822 1.00 35.40 C ATOM 453 O ARG A 28 5.126 -7.403 65.024 1.00 32.24 O ATOM 454 CB ARG A 28 5.376 -10.681 65.473 1.00 51.12 C ATOM 455 CG ARG A 28 4.897 -12.059 64.973 1.00 62.14 C ATOM 456 CD ARG A 28 3.377 -12.114 64.816 1.00 71.02 C ATOM 457 NE ARG A 28 2.790 -12.151 66.147 1.00 31.13 N ATOM 458 CZ ARG A 28 2.935 -13.241 66.908 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.465 -14.318 66.396 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.546 -13.247 68.156 1.00 12.35 N ATOM 0 H ARG A 28 6.765 -11.104 63.567 1.00 62.14 H new ATOM 0 HA ARG A 28 4.440 -9.539 63.871 1.00 4.15 H new ATOM 0 HB2 ARG A 28 6.364 -10.775 65.924 1.00 51.12 H new ATOM 0 HB3 ARG A 28 4.704 -10.316 66.250 1.00 51.12 H new ATOM 0 HG2 ARG A 28 5.369 -12.282 64.016 1.00 62.14 H new ATOM 0 HG3 ARG A 28 5.217 -12.830 65.673 1.00 62.14 H new ATOM 0 HD2 ARG A 28 3.019 -11.244 64.265 1.00 71.02 H new ATOM 0 HD3 ARG A 28 3.084 -12.995 64.245 1.00 71.02 H new ATOM 0 HE ARG A 28 2.269 -11.348 66.499 1.00 31.13 H new ATOM 0 HH11 ARG A 28 3.766 -14.325 65.421 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.579 -15.153 66.971 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.125 -12.412 68.563 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.664 -14.087 68.723 1.00 12.35 H new ATOM 474 N ASN A 29 7.226 -8.218 65.004 1.00 24.15 N ATOM 475 CA ASN A 29 7.818 -6.973 65.462 1.00 60.44 C ATOM 476 C ASN A 29 7.546 -5.808 64.525 1.00 75.34 C ATOM 477 O ASN A 29 7.354 -4.679 64.978 1.00 70.51 O ATOM 478 CB ASN A 29 9.322 -7.121 65.659 1.00 73.24 C ATOM 479 CG ASN A 29 9.855 -5.845 66.298 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.533 -5.055 65.641 1.00 23.13 O ATOM 481 ND2 ASN A 29 9.538 -5.573 67.532 1.00 22.23 N ATOM 0 H ASN A 29 7.893 -8.972 64.842 1.00 24.15 H new ATOM 0 HA ASN A 29 7.342 -6.750 66.417 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.538 -7.981 66.293 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.813 -7.299 64.702 1.00 73.24 H new ATOM 0 HD21 ASN A 29 9.852 -4.701 67.959 1.00 22.23 H new ATOM 0 HD22 ASN A 29 8.976 -6.232 68.071 1.00 22.23 H new ATOM 488 N GLY A 30 7.585 -6.056 63.217 1.00 62.31 N ATOM 489 CA GLY A 30 7.394 -4.952 62.284 1.00 31.33 C ATOM 490 C GLY A 30 6.074 -4.230 62.520 1.00 73.22 C ATOM 491 O GLY A 30 6.029 -3.000 62.514 1.00 3.32 O ATOM 0 H GLY A 30 7.740 -6.971 62.794 1.00 62.31 H new ATOM 0 HA2 GLY A 30 8.217 -4.245 62.385 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.423 -5.331 61.262 1.00 31.33 H new ATOM 495 N PHE A 31 5.008 -4.982 62.773 1.00 73.50 N ATOM 496 CA PHE A 31 3.725 -4.354 63.059 1.00 73.42 C ATOM 497 C PHE A 31 3.732 -3.535 64.347 1.00 41.15 C ATOM 498 O PHE A 31 3.094 -2.485 64.415 1.00 74.33 O ATOM 499 CB PHE A 31 2.584 -5.379 63.092 1.00 34.44 C ATOM 500 CG PHE A 31 2.314 -5.908 61.701 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.513 -5.154 60.836 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.854 -7.128 61.270 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.244 -5.614 59.544 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.584 -7.589 59.972 1.00 64.45 C ATOM 505 CZ PHE A 31 1.777 -6.829 59.110 1.00 32.21 C ATOM 0 H PHE A 31 5.005 -6.002 62.786 1.00 73.50 H new ATOM 0 HA PHE A 31 3.551 -3.661 62.236 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.844 -6.202 63.757 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.682 -4.917 63.494 1.00 34.44 H new ATOM 0 HD1 PHE A 31 1.101 -4.213 61.168 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.475 -7.711 61.934 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.624 -5.029 58.881 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.997 -8.529 59.636 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.569 -7.184 58.112 1.00 32.21 H new ATOM 515 N ILE A 32 4.406 -4.030 65.388 1.00 5.31 N ATOM 516 CA ILE A 32 4.395 -3.310 66.659 1.00 13.12 C ATOM 517 C ILE A 32 4.922 -1.892 66.505 1.00 53.33 C ATOM 518 O ILE A 32 4.307 -0.937 66.977 1.00 22.52 O ATOM 519 CB ILE A 32 5.277 -4.041 67.682 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.745 -5.463 67.895 1.00 51.24 C ATOM 521 CG2 ILE A 32 5.249 -3.272 69.011 1.00 2.52 C ATOM 522 CD1 ILE A 32 5.687 -6.248 68.814 1.00 12.55 C ATOM 0 H ILE A 32 4.947 -4.895 65.379 1.00 5.31 H new ATOM 0 HA ILE A 32 3.360 -3.270 66.999 1.00 13.12 H new ATOM 0 HB ILE A 32 6.301 -4.095 67.313 1.00 3.21 H new ATOM 0 HG12 ILE A 32 3.747 -5.424 68.332 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.653 -5.972 66.936 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.873 -3.786 69.742 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.629 -2.262 68.855 1.00 2.52 H new ATOM 0 HG23 ILE A 32 4.225 -3.221 69.381 1.00 2.52 H new ATOM 0 HD11 ILE A 32 5.298 -7.256 68.958 1.00 12.55 H new ATOM 0 HD12 ILE A 32 6.677 -6.302 68.360 1.00 12.55 H new ATOM 0 HD13 ILE A 32 5.757 -5.745 69.779 1.00 12.55 H new ATOM 534 N GLN A 33 6.061 -1.759 65.836 1.00 33.25 N ATOM 535 CA GLN A 33 6.648 -0.442 65.630 1.00 44.43 C ATOM 536 C GLN A 33 5.736 0.467 64.808 1.00 41.02 C ATOM 537 O GLN A 33 5.624 1.668 65.073 1.00 62.52 O ATOM 538 CB GLN A 33 8.003 -0.617 64.947 1.00 11.33 C ATOM 539 CG GLN A 33 8.926 -1.379 65.904 1.00 23.13 C ATOM 540 CD GLN A 33 10.321 -1.519 65.309 1.00 61.31 C ATOM 541 OE1 GLN A 33 11.076 -0.547 65.249 1.00 3.21 O ATOM 542 NE2 GLN A 33 10.725 -2.692 64.902 1.00 22.34 N ATOM 0 H GLN A 33 6.589 -2.533 65.433 1.00 33.25 H new ATOM 0 HA GLN A 33 6.777 0.044 66.597 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.889 -1.165 64.012 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.431 0.354 64.698 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.983 -0.854 66.857 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.511 -2.366 66.108 1.00 23.13 H new ATOM 0 HE21 GLN A 33 10.097 -3.494 64.953 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.669 -2.806 64.533 1.00 22.34 H new ATOM 551 N SER A 34 5.074 -0.117 63.812 1.00 11.43 N ATOM 552 CA SER A 34 4.168 0.646 62.964 1.00 62.44 C ATOM 553 C SER A 34 3.036 1.257 63.773 1.00 44.14 C ATOM 554 O SER A 34 2.583 2.366 63.491 1.00 31.42 O ATOM 555 CB SER A 34 3.585 -0.260 61.881 1.00 73.44 C ATOM 556 OG SER A 34 4.648 -0.877 61.166 1.00 55.11 O ATOM 0 H SER A 34 5.148 -1.106 63.575 1.00 11.43 H new ATOM 0 HA SER A 34 4.738 1.454 62.506 1.00 62.44 H new ATOM 0 HB2 SER A 34 2.945 -1.019 62.331 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.962 0.321 61.201 1.00 73.44 H new ATOM 0 HG SER A 34 5.016 -1.613 61.698 1.00 55.11 H new ATOM 562 N LEU A 35 2.563 0.511 64.767 1.00 61.32 N ATOM 563 CA LEU A 35 1.460 0.984 65.589 1.00 34.02 C ATOM 564 C LEU A 35 1.811 2.297 66.272 1.00 42.43 C ATOM 565 O LEU A 35 0.977 3.196 66.377 1.00 22.40 O ATOM 566 CB LEU A 35 1.160 -0.085 66.654 1.00 22.42 C ATOM 567 CG LEU A 35 -0.061 0.293 67.514 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.358 0.111 66.723 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.101 -0.618 68.742 1.00 41.21 C ATOM 0 H LEU A 35 2.922 -0.410 65.019 1.00 61.32 H new ATOM 0 HA LEU A 35 0.589 1.156 64.957 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.979 -1.043 66.167 1.00 22.42 H new ATOM 0 HB3 LEU A 35 2.031 -0.213 67.296 1.00 22.42 H new ATOM 0 HG LEU A 35 0.027 1.338 67.811 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.207 0.384 67.349 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.338 0.750 65.840 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.453 -0.930 66.415 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -0.962 -0.360 69.359 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.183 -1.657 68.422 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.813 -0.488 69.322 1.00 41.21 H new ATOM 581 N LYS A 36 3.047 2.401 66.744 1.00 14.21 N ATOM 582 CA LYS A 36 3.483 3.610 67.420 1.00 33.34 C ATOM 583 C LYS A 36 3.406 4.841 66.521 1.00 11.12 C ATOM 584 O LYS A 36 3.043 5.927 66.973 1.00 20.33 O ATOM 585 CB LYS A 36 4.923 3.427 67.916 1.00 73.11 C ATOM 586 CG LYS A 36 5.350 4.635 68.756 1.00 31.42 C ATOM 587 CD LYS A 36 6.805 4.465 69.194 1.00 4.15 C ATOM 588 CE LYS A 36 7.183 5.590 70.158 1.00 25.42 C ATOM 589 NZ LYS A 36 8.589 5.402 70.617 1.00 71.12 N ATOM 0 H LYS A 36 3.756 1.671 66.671 1.00 14.21 H new ATOM 0 HA LYS A 36 2.808 3.777 68.259 1.00 33.34 H new ATOM 0 HB2 LYS A 36 4.998 2.517 68.511 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.596 3.309 67.067 1.00 73.11 H new ATOM 0 HG2 LYS A 36 5.239 5.552 68.177 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.705 4.730 69.630 1.00 31.42 H new ATOM 0 HD2 LYS A 36 6.940 3.497 69.677 1.00 4.15 H new ATOM 0 HD3 LYS A 36 7.462 4.481 68.324 1.00 4.15 H new ATOM 0 HE2 LYS A 36 7.077 6.556 69.665 1.00 25.42 H new ATOM 0 HE3 LYS A 36 6.507 5.592 71.013 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 8.845 6.167 71.273 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 8.676 4.486 71.103 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 9.228 5.421 69.796 1.00 71.12 H new ATOM 603 N ASP A 37 3.802 4.682 65.257 1.00 24.34 N ATOM 604 CA ASP A 37 3.820 5.821 64.339 1.00 34.10 C ATOM 605 C ASP A 37 2.449 6.474 64.132 1.00 0.00 C ATOM 606 O ASP A 37 2.348 7.701 64.084 1.00 4.30 O ATOM 607 CB ASP A 37 4.359 5.350 62.988 1.00 73.02 C ATOM 608 CG ASP A 37 5.828 4.962 63.120 1.00 31.53 C ATOM 609 OD1 ASP A 37 6.415 5.283 64.139 1.00 40.14 O ATOM 610 OD2 ASP A 37 6.343 4.349 62.199 1.00 72.31 O ATOM 0 H ASP A 37 4.108 3.797 64.853 1.00 24.34 H new ATOM 0 HA ASP A 37 4.458 6.581 64.789 1.00 34.10 H new ATOM 0 HB2 ASP A 37 3.780 4.498 62.633 1.00 73.02 H new ATOM 0 HB3 ASP A 37 4.248 6.142 62.247 1.00 73.02 H new ATOM 615 N ASP A 38 1.398 5.662 64.012 1.00 14.53 N ATOM 616 CA ASP A 38 0.039 6.190 63.812 1.00 52.01 C ATOM 617 C ASP A 38 -0.987 5.449 64.670 1.00 55.12 C ATOM 618 O ASP A 38 -1.731 4.630 64.130 1.00 54.45 O ATOM 619 CB ASP A 38 -0.342 6.058 62.338 1.00 64.33 C ATOM 620 CG ASP A 38 -0.303 4.593 61.915 1.00 75.33 C ATOM 621 OD1 ASP A 38 0.018 3.763 62.750 1.00 43.12 O ATOM 622 OD2 ASP A 38 -0.592 4.321 60.761 1.00 43.15 O ATOM 0 H ASP A 38 1.455 4.644 64.049 1.00 14.53 H new ATOM 0 HA ASP A 38 0.035 7.238 64.113 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -1.340 6.465 62.175 1.00 64.33 H new ATOM 0 HB3 ASP A 38 0.345 6.640 61.723 1.00 64.33 H new ATOM 627 N PRO A 39 -1.069 5.657 65.959 1.00 2.35 N ATOM 628 CA PRO A 39 -2.066 4.898 66.768 1.00 63.52 C ATOM 629 C PRO A 39 -3.511 5.113 66.285 1.00 2.21 C ATOM 630 O PRO A 39 -4.332 4.199 66.365 1.00 61.23 O ATOM 631 CB PRO A 39 -1.852 5.418 68.208 1.00 53.14 C ATOM 632 CG PRO A 39 -1.101 6.711 68.062 1.00 51.34 C ATOM 633 CD PRO A 39 -0.278 6.592 66.777 1.00 64.23 C ATOM 0 HA PRO A 39 -1.921 3.821 66.686 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.805 5.573 68.715 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.287 4.701 68.804 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.789 7.555 68.006 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.454 6.884 68.922 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.158 7.557 66.284 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.723 6.208 66.974 1.00 64.23 H new ATOM 641 N SER A 40 -3.815 6.306 65.770 1.00 4.33 N ATOM 642 CA SER A 40 -5.167 6.581 65.269 1.00 13.21 C ATOM 643 C SER A 40 -5.547 5.637 64.126 1.00 51.10 C ATOM 644 O SER A 40 -6.693 5.203 64.011 1.00 32.13 O ATOM 645 CB SER A 40 -5.255 8.028 64.784 1.00 51.14 C ATOM 646 OG SER A 40 -4.854 8.900 65.831 1.00 23.14 O ATOM 0 H SER A 40 -3.160 7.084 65.689 1.00 4.33 H new ATOM 0 HA SER A 40 -5.866 6.419 66.090 1.00 13.21 H new ATOM 0 HB2 SER A 40 -4.617 8.171 63.912 1.00 51.14 H new ATOM 0 HB3 SER A 40 -6.274 8.258 64.474 1.00 51.14 H new ATOM 0 HG SER A 40 -4.908 9.828 65.522 1.00 23.14 H new ATOM 652 N GLN A 41 -4.560 5.340 63.285 1.00 64.11 N ATOM 653 CA GLN A 41 -4.733 4.456 62.126 1.00 21.21 C ATOM 654 C GLN A 41 -4.503 2.996 62.448 1.00 63.34 C ATOM 655 O GLN A 41 -4.342 2.182 61.538 1.00 64.12 O ATOM 656 CB GLN A 41 -3.850 4.884 60.958 1.00 4.21 C ATOM 657 CG GLN A 41 -4.289 6.269 60.495 1.00 53.11 C ATOM 658 CD GLN A 41 -3.416 6.746 59.345 1.00 73.40 C ATOM 659 OE1 GLN A 41 -2.274 6.311 59.202 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.926 7.565 58.470 1.00 31.31 N ATOM 0 H GLN A 41 -3.613 5.705 63.385 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.778 4.557 61.834 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.803 4.901 61.262 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.932 4.168 60.140 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -5.332 6.240 60.180 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -4.226 6.974 61.324 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.874 7.921 58.596 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -3.378 7.850 57.659 1.00 31.31 H new ATOM 669 N SER A 42 -4.441 2.651 63.718 1.00 22.41 N ATOM 670 CA SER A 42 -4.171 1.271 64.063 1.00 32.10 C ATOM 671 C SER A 42 -5.218 0.371 63.440 1.00 23.14 C ATOM 672 O SER A 42 -4.923 -0.770 63.082 1.00 21.14 O ATOM 673 CB SER A 42 -4.218 1.101 65.579 1.00 2.01 C ATOM 674 OG SER A 42 -5.554 1.286 66.027 1.00 23.11 O ATOM 0 H SER A 42 -4.569 3.285 64.507 1.00 22.41 H new ATOM 0 HA SER A 42 -3.183 1.002 63.689 1.00 32.10 H new ATOM 0 HB2 SER A 42 -3.862 0.109 65.857 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.557 1.823 66.059 1.00 2.01 H new ATOM 0 HG SER A 42 -5.973 0.413 66.175 1.00 23.11 H new ATOM 680 N ALA A 43 -6.430 0.878 63.267 1.00 65.21 N ATOM 681 CA ALA A 43 -7.449 0.064 62.635 1.00 63.33 C ATOM 682 C ALA A 43 -7.057 -0.243 61.190 1.00 54.34 C ATOM 683 O ALA A 43 -7.205 -1.374 60.717 1.00 22.33 O ATOM 684 CB ALA A 43 -8.773 0.827 62.634 1.00 1.04 C ATOM 0 H ALA A 43 -6.722 1.815 63.545 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.550 -0.870 63.189 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.543 0.219 62.159 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.066 1.048 63.660 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.655 1.759 62.082 1.00 1.04 H new ATOM 690 N ASN A 44 -6.535 0.772 60.491 1.00 0.42 N ATOM 691 CA ASN A 44 -6.115 0.578 59.109 1.00 64.12 C ATOM 692 C ASN A 44 -5.023 -0.481 59.010 1.00 64.33 C ATOM 693 O ASN A 44 -5.004 -1.291 58.083 1.00 73.11 O ATOM 694 CB ASN A 44 -5.577 1.897 58.550 1.00 33.42 C ATOM 695 CG ASN A 44 -6.661 2.973 58.566 1.00 41.31 C ATOM 696 OD1 ASN A 44 -6.343 4.192 58.918 1.00 74.23 O flip ATOM 697 ND2 ASN A 44 -7.825 2.694 58.276 1.00 54.12 N flip ATOM 0 H ASN A 44 -6.397 1.715 60.855 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.979 0.245 58.535 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.722 2.226 59.141 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -5.221 1.747 57.531 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -8.068 1.742 58.002 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -8.546 3.415 58.310 1.00 54.12 H new ATOM 704 N LEU A 45 -4.112 -0.461 59.984 1.00 41.32 N ATOM 705 CA LEU A 45 -3.014 -1.419 60.017 1.00 63.54 C ATOM 706 C LEU A 45 -3.528 -2.835 60.185 1.00 61.15 C ATOM 707 O LEU A 45 -2.955 -3.788 59.655 1.00 54.24 O ATOM 708 CB LEU A 45 -2.058 -1.091 61.172 1.00 51.25 C ATOM 709 CG LEU A 45 -1.509 0.340 61.042 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.468 0.576 62.143 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.852 0.546 59.664 1.00 11.44 C ATOM 0 H LEU A 45 -4.115 0.206 60.756 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.484 -1.348 59.067 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.580 -1.199 62.123 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.232 -1.802 61.179 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.332 1.047 61.143 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.073 1.588 62.059 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -0.936 0.449 63.119 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.346 -0.141 62.034 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.470 1.564 59.592 1.00 11.44 H new ATOM 0 HD22 LEU A 45 -0.030 -0.159 59.544 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.591 0.379 58.880 1.00 11.44 H new ATOM 723 N LEU A 46 -4.592 -2.967 60.965 1.00 71.41 N ATOM 724 CA LEU A 46 -5.153 -4.273 61.244 1.00 61.10 C ATOM 725 C LEU A 46 -5.565 -4.989 59.964 1.00 31.50 C ATOM 726 O LEU A 46 -5.362 -6.196 59.834 1.00 54.02 O ATOM 727 CB LEU A 46 -6.358 -4.088 62.177 1.00 60.53 C ATOM 728 CG LEU A 46 -6.945 -5.445 62.598 1.00 44.45 C ATOM 729 CD1 LEU A 46 -5.972 -6.182 63.536 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.274 -5.201 63.333 1.00 0.20 C ATOM 0 H LEU A 46 -5.078 -2.189 61.411 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.399 -4.896 61.724 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.054 -3.529 63.062 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.124 -3.497 61.674 1.00 60.53 H new ATOM 0 HG LEU A 46 -7.108 -6.058 61.712 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -6.402 -7.141 63.825 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -5.026 -6.349 63.021 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -5.798 -5.579 64.427 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.702 -6.156 63.638 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.094 -4.586 64.215 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -8.969 -4.688 62.668 1.00 0.20 H new ATOM 742 N ALA A 47 -6.132 -4.254 59.013 1.00 34.35 N ATOM 743 CA ALA A 47 -6.539 -4.881 57.761 1.00 53.05 C ATOM 744 C ALA A 47 -5.342 -5.401 56.957 1.00 12.35 C ATOM 745 O ALA A 47 -5.411 -6.467 56.347 1.00 23.24 O ATOM 746 CB ALA A 47 -7.318 -3.876 56.911 1.00 33.42 C ATOM 0 H ALA A 47 -6.316 -3.253 59.080 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.168 -5.735 58.014 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.621 -4.348 55.976 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.204 -3.548 57.455 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.686 -3.015 56.695 1.00 33.42 H new ATOM 752 N GLU A 48 -4.253 -4.629 56.946 1.00 4.11 N ATOM 753 CA GLU A 48 -3.056 -5.011 56.199 1.00 71.31 C ATOM 754 C GLU A 48 -2.390 -6.273 56.732 1.00 53.14 C ATOM 755 O GLU A 48 -1.817 -7.046 55.965 1.00 1.34 O ATOM 756 CB GLU A 48 -2.045 -3.863 56.229 1.00 1.10 C ATOM 757 CG GLU A 48 -2.619 -2.654 55.489 1.00 43.35 C ATOM 758 CD GLU A 48 -1.590 -1.528 55.457 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.580 -1.658 56.129 1.00 22.11 O ATOM 760 OE2 GLU A 48 -1.827 -0.555 54.762 1.00 1.25 O ATOM 0 H GLU A 48 -4.177 -3.742 57.443 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.379 -5.223 55.180 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.814 -3.595 57.260 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.110 -4.176 55.764 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.894 -2.936 54.473 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.529 -2.313 55.983 1.00 43.35 H new ATOM 767 N ALA A 49 -2.420 -6.465 58.049 1.00 33.23 N ATOM 768 CA ALA A 49 -1.756 -7.626 58.626 1.00 2.00 C ATOM 769 C ALA A 49 -2.379 -8.928 58.150 1.00 71.01 C ATOM 770 O ALA A 49 -1.669 -9.890 57.857 1.00 35.52 O ATOM 771 CB ALA A 49 -1.828 -7.557 60.151 1.00 23.43 C ATOM 0 H ALA A 49 -2.883 -5.850 58.718 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.717 -7.610 58.298 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.330 -8.427 60.579 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.334 -6.649 60.498 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -2.871 -7.545 60.466 1.00 23.43 H new ATOM 777 N LYS A 50 -3.702 -8.958 58.056 1.00 4.25 N ATOM 778 CA LYS A 50 -4.372 -10.160 57.591 1.00 23.31 C ATOM 779 C LYS A 50 -3.924 -10.514 56.179 1.00 72.12 C ATOM 780 O LYS A 50 -3.738 -11.683 55.844 1.00 75.31 O ATOM 781 CB LYS A 50 -5.888 -9.954 57.611 1.00 25.20 C ATOM 782 CG LYS A 50 -6.588 -11.266 57.244 1.00 15.54 C ATOM 783 CD LYS A 50 -8.112 -11.095 57.348 1.00 73.13 C ATOM 784 CE LYS A 50 -8.633 -10.137 56.266 1.00 33.33 C ATOM 785 NZ LYS A 50 -7.950 -10.406 54.967 1.00 30.21 N ATOM 0 H LYS A 50 -4.319 -8.181 58.290 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.107 -10.980 58.258 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.208 -9.623 58.599 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.168 -9.171 56.907 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.315 -11.562 56.231 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.257 -12.063 57.910 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.598 -12.065 57.245 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.372 -10.711 58.335 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -9.710 -10.258 56.151 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.459 -9.105 56.570 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -8.483 -9.958 54.195 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -6.986 -10.016 54.994 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -7.904 -11.432 54.805 1.00 30.21 H new ATOM 799 N LYS A 51 -3.787 -9.483 55.349 1.00 23.43 N ATOM 800 CA LYS A 51 -3.398 -9.675 53.959 1.00 54.50 C ATOM 801 C LYS A 51 -2.036 -10.352 53.813 1.00 75.32 C ATOM 802 O LYS A 51 -1.869 -11.244 52.981 1.00 61.01 O ATOM 803 CB LYS A 51 -3.361 -8.299 53.290 1.00 24.15 C ATOM 804 CG LYS A 51 -3.092 -8.429 51.792 1.00 5.50 C ATOM 805 CD LYS A 51 -3.003 -7.027 51.187 1.00 53.11 C ATOM 806 CE LYS A 51 -2.886 -7.131 49.670 1.00 31.35 C ATOM 807 NZ LYS A 51 -3.097 -5.788 49.060 1.00 54.42 N ATOM 0 H LYS A 51 -3.939 -8.510 55.616 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.125 -10.334 53.486 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -4.310 -7.787 53.450 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.586 -7.687 53.751 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -2.164 -8.974 51.621 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -3.889 -8.998 51.313 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.887 -6.448 51.455 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -2.140 -6.499 51.593 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -1.904 -7.516 49.396 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -3.623 -7.836 49.286 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -3.017 -5.860 48.026 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -4.044 -5.438 49.310 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -2.378 -5.127 49.418 1.00 54.42 H new ATOM 821 N LEU A 52 -1.065 -9.932 54.618 1.00 14.24 N ATOM 822 CA LEU A 52 0.265 -10.529 54.546 1.00 55.12 C ATOM 823 C LEU A 52 0.217 -12.012 54.887 1.00 73.34 C ATOM 824 O LEU A 52 0.935 -12.827 54.303 1.00 73.02 O ATOM 825 CB LEU A 52 1.231 -9.791 55.485 1.00 71.21 C ATOM 826 CG LEU A 52 2.667 -10.340 55.327 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.249 -9.933 53.959 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.559 -9.766 56.442 1.00 45.20 C ATOM 0 H LEU A 52 -1.169 -9.195 55.315 1.00 14.24 H new ATOM 0 HA LEU A 52 0.628 -10.431 53.523 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.217 -8.724 55.264 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.903 -9.907 56.518 1.00 71.21 H new ATOM 0 HG LEU A 52 2.636 -11.428 55.394 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.261 -10.327 53.862 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.624 -10.338 53.163 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.274 -8.846 53.883 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.572 -10.152 56.332 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.575 -8.678 56.371 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.162 -10.060 57.413 1.00 45.20 H new ATOM 840 N ASN A 53 -0.617 -12.345 55.867 1.00 30.55 N ATOM 841 CA ASN A 53 -0.737 -13.721 56.321 1.00 12.22 C ATOM 842 C ASN A 53 -1.108 -14.661 55.185 1.00 20.35 C ATOM 843 O ASN A 53 -0.607 -15.784 55.105 1.00 22.15 O ATOM 844 CB ASN A 53 -1.823 -13.785 57.396 1.00 4.55 C ATOM 845 CG ASN A 53 -1.866 -15.165 58.039 1.00 21.40 C ATOM 846 OD1 ASN A 53 -0.964 -15.489 58.922 1.00 11.02 O flip ATOM 847 ND2 ASN A 53 -2.758 -15.961 57.745 1.00 12.51 N flip ATOM 0 H ASN A 53 -1.216 -11.682 56.359 1.00 30.55 H new ATOM 0 HA ASN A 53 0.228 -14.038 56.716 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.632 -13.029 58.158 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.792 -13.554 56.954 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -3.463 -15.705 57.054 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -2.792 -16.877 58.193 1.00 12.51 H new ATOM 854 N ASP A 54 -2.003 -14.202 54.320 1.00 50.01 N ATOM 855 CA ASP A 54 -2.442 -15.018 53.201 1.00 62.34 C ATOM 856 C ASP A 54 -1.297 -15.418 52.276 1.00 11.11 C ATOM 857 O ASP A 54 -1.277 -16.534 51.758 1.00 73.25 O ATOM 858 CB ASP A 54 -3.496 -14.257 52.396 1.00 11.40 C ATOM 859 CG ASP A 54 -4.126 -15.180 51.358 1.00 5.23 C ATOM 860 OD1 ASP A 54 -3.810 -16.357 51.371 1.00 12.01 O ATOM 861 OD2 ASP A 54 -4.915 -14.694 50.564 1.00 44.54 O ATOM 0 H ASP A 54 -2.434 -13.279 54.372 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.860 -15.934 53.618 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.265 -13.868 53.064 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -3.039 -13.399 51.902 1.00 11.40 H new ATOM 866 N ALA A 55 -0.361 -14.496 52.030 1.00 63.33 N ATOM 867 CA ALA A 55 0.735 -14.801 51.114 1.00 75.40 C ATOM 868 C ALA A 55 1.659 -15.901 51.627 1.00 54.24 C ATOM 869 O ALA A 55 2.037 -16.793 50.868 1.00 42.04 O ATOM 870 CB ALA A 55 1.558 -13.538 50.860 1.00 14.55 C ATOM 0 H ALA A 55 -0.340 -13.562 52.439 1.00 63.33 H new ATOM 0 HA ALA A 55 0.280 -15.164 50.192 1.00 75.40 H new ATOM 0 HB1 ALA A 55 2.375 -13.768 50.176 1.00 14.55 H new ATOM 0 HB2 ALA A 55 0.921 -12.771 50.419 1.00 14.55 H new ATOM 0 HB3 ALA A 55 1.965 -13.173 51.803 1.00 14.55 H new ATOM 876 N GLN A 56 2.022 -15.855 52.907 1.00 13.12 N ATOM 877 CA GLN A 56 2.898 -16.890 53.445 1.00 70.45 C ATOM 878 C GLN A 56 2.242 -18.258 53.336 1.00 74.21 C ATOM 879 O GLN A 56 2.900 -19.266 53.077 1.00 61.33 O ATOM 880 CB GLN A 56 3.278 -16.610 54.898 1.00 75.40 C ATOM 881 CG GLN A 56 4.360 -17.611 55.316 1.00 42.42 C ATOM 882 CD GLN A 56 4.812 -17.350 56.746 1.00 1.22 C ATOM 883 OE1 GLN A 56 4.406 -16.363 57.357 1.00 75.44 O ATOM 884 NE2 GLN A 56 5.652 -18.176 57.310 1.00 25.51 N ATOM 0 H GLN A 56 1.734 -15.137 53.572 1.00 13.12 H new ATOM 0 HA GLN A 56 3.811 -16.882 52.850 1.00 70.45 H new ATOM 0 HB2 GLN A 56 3.644 -15.589 55.004 1.00 75.40 H new ATOM 0 HB3 GLN A 56 2.405 -16.704 55.543 1.00 75.40 H new ATOM 0 HG2 GLN A 56 3.975 -18.627 55.231 1.00 42.42 H new ATOM 0 HG3 GLN A 56 5.212 -17.536 54.641 1.00 42.42 H new ATOM 0 HE21 GLN A 56 5.985 -18.993 56.798 1.00 25.51 H new ATOM 0 HE22 GLN A 56 5.975 -18.004 58.262 1.00 25.51 H new ATOM 893 N ALA A 57 0.930 -18.274 53.571 1.00 41.45 N ATOM 894 CA ALA A 57 0.139 -19.505 53.544 1.00 3.34 C ATOM 895 C ALA A 57 -1.068 -19.363 52.605 1.00 45.42 C ATOM 896 O ALA A 57 -2.185 -19.138 53.070 1.00 70.24 O ATOM 897 CB ALA A 57 -0.347 -19.821 54.963 1.00 15.43 C ATOM 0 H ALA A 57 0.387 -17.437 53.785 1.00 41.45 H new ATOM 0 HA ALA A 57 0.766 -20.316 53.173 1.00 3.34 H new ATOM 0 HB1 ALA A 57 -0.937 -20.737 54.950 1.00 15.43 H new ATOM 0 HB2 ALA A 57 0.512 -19.952 55.621 1.00 15.43 H new ATOM 0 HB3 ALA A 57 -0.962 -18.999 55.329 1.00 15.43 H new ATOM 903 N PRO A 58 -0.905 -19.473 51.311 1.00 72.22 N ATOM 904 CA PRO A 58 -2.059 -19.330 50.381 1.00 5.45 C ATOM 905 C PRO A 58 -3.174 -20.313 50.739 1.00 32.31 C ATOM 906 O PRO A 58 -4.318 -20.151 50.313 1.00 74.14 O ATOM 907 CB PRO A 58 -1.470 -19.592 48.977 1.00 52.14 C ATOM 908 CG PRO A 58 -0.136 -20.235 49.212 1.00 51.21 C ATOM 909 CD PRO A 58 0.352 -19.740 50.575 1.00 1.22 C ATOM 0 HA PRO A 58 -2.522 -18.345 50.435 1.00 5.45 H new ATOM 0 HB2 PRO A 58 -2.121 -20.243 48.394 1.00 52.14 H new ATOM 0 HB3 PRO A 58 -1.364 -18.663 48.417 1.00 52.14 H new ATOM 0 HG2 PRO A 58 -0.222 -21.322 49.202 1.00 51.21 H new ATOM 0 HG3 PRO A 58 0.569 -19.964 48.426 1.00 51.21 H new ATOM 0 HD2 PRO A 58 0.962 -20.489 51.080 1.00 1.22 H new ATOM 0 HD3 PRO A 58 0.962 -18.842 50.482 1.00 1.22 H new ATOM 917 N LYS A 59 -2.832 -21.337 51.522 1.00 51.24 N ATOM 918 CA LYS A 59 -3.815 -22.342 51.924 1.00 3.44 C ATOM 919 C LYS A 59 -5.143 -21.689 52.299 1.00 22.42 C ATOM 920 O LYS A 59 -6.154 -22.367 52.232 1.00 61.53 O ATOM 921 CB LYS A 59 -3.278 -23.158 53.107 1.00 35.24 C ATOM 922 CG LYS A 59 -3.209 -22.288 54.367 1.00 25.14 C ATOM 923 CD LYS A 59 -2.547 -23.083 55.496 1.00 31.13 C ATOM 924 CE LYS A 59 -2.759 -22.359 56.826 1.00 53.14 C ATOM 925 NZ LYS A 59 -2.473 -20.906 56.654 1.00 14.35 N ATOM 926 OXT LYS A 59 -5.127 -20.519 52.649 1.00 61.53 O ATOM 0 H LYS A 59 -1.892 -21.491 51.887 1.00 51.24 H new ATOM 0 HA LYS A 59 -3.989 -23.007 51.078 1.00 3.44 H new ATOM 0 HB2 LYS A 59 -3.923 -24.019 53.286 1.00 35.24 H new ATOM 0 HB3 LYS A 59 -2.287 -23.546 52.870 1.00 35.24 H new ATOM 0 HG2 LYS A 59 -2.641 -21.380 54.165 1.00 25.14 H new ATOM 0 HG3 LYS A 59 -4.211 -21.978 54.664 1.00 25.14 H new ATOM 0 HD2 LYS A 59 -2.971 -24.086 55.545 1.00 31.13 H new ATOM 0 HD3 LYS A 59 -1.481 -23.196 55.298 1.00 31.13 H new ATOM 0 HE2 LYS A 59 -3.784 -22.500 57.170 1.00 53.14 H new ATOM 0 HE3 LYS A 59 -2.106 -22.781 57.590 1.00 53.14 H new ATOM 0 HZ1 LYS A 59 -2.967 -20.365 57.392 1.00 14.35 H new ATOM 0 HZ2 LYS A 59 -1.449 -20.742 56.732 1.00 14.35 H new ATOM 0 HZ3 LYS A 59 -2.803 -20.596 55.718 1.00 14.35 H new TER 940 LYS A 59