USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 411 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 39 HIS :FLIP no HE2:sc= -0.559 F(o=-1.3,f=-0.56) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc=0.000614 F(o=-1.4,f=-0.56) USER MOD Set 2.1: A 11 ASN : amide:sc= -3.39 K(o=-6.3,f=-6.9!) USER MOD Set 2.2: A 28 SER OG : rot -39:sc= -2.95! USER MOD Single : A 1 LYS N :NH3+ -132:sc= 0.0502 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.0204 X(o=-0.02,f=0) USER MOD Single : A 12 THR OG1 : rot -73:sc= 1.14 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -69:sc= 1.94 USER MOD Single : A 17 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00244) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.644 F(o=-1.5,f=-0.64) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.205 F(o=-0.87,f=-0.2) USER MOD Single : A 25 ASN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -1.73 F(o=-2.6,f=-1.7) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 155:sc= -0.215 (180deg=-1.51) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.283 F(o=-2.1,f=-0.28) USER MOD Single : A 47 HIS : no HD1:sc= -0.492 X(o=-0.49,f=-0.53) USER MOD Single : A 48 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.15) USER MOD Single : A 53 GLN :FLIP amide:sc= -2.94! C(o=-3.5!,f=-2.9!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.872 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.194 -2.129 1.406 1.00 51.42 N ATOM 2 CA LYS A 1 3.565 -1.791 0.037 1.00 54.14 C ATOM 3 C LYS A 1 4.435 -2.883 -0.576 1.00 63.04 C ATOM 4 O LYS A 1 4.948 -3.752 0.130 1.00 54.13 O ATOM 5 CB LYS A 1 4.307 -0.453 0.003 1.00 73.04 C ATOM 6 CG LYS A 1 4.050 0.353 -1.259 1.00 64.22 C ATOM 7 CD LYS A 1 3.781 1.814 -0.942 1.00 42.34 C ATOM 8 CE LYS A 1 2.992 2.489 -2.054 1.00 4.41 C ATOM 9 NZ LYS A 1 3.397 3.911 -2.237 1.00 65.41 N ATOM 0 H1 LYS A 1 2.172 -1.987 1.534 1.00 51.42 H new ATOM 0 H2 LYS A 1 3.431 -3.124 1.594 1.00 51.42 H new ATOM 0 H3 LYS A 1 3.714 -1.518 2.068 1.00 51.42 H new ATOM 0 HA LYS A 1 2.651 -1.707 -0.550 1.00 54.14 H new ATOM 0 HB2 LYS A 1 4.011 0.139 0.869 1.00 73.04 H new ATOM 0 HB3 LYS A 1 5.377 -0.638 0.094 1.00 73.04 H new ATOM 0 HG2 LYS A 1 4.911 0.276 -1.923 1.00 64.22 H new ATOM 0 HG3 LYS A 1 3.198 -0.067 -1.793 1.00 64.22 H new ATOM 0 HD2 LYS A 1 3.229 1.889 -0.005 1.00 42.34 H new ATOM 0 HD3 LYS A 1 4.727 2.336 -0.797 1.00 42.34 H new ATOM 0 HE2 LYS A 1 3.142 1.946 -2.987 1.00 4.41 H new ATOM 0 HE3 LYS A 1 1.927 2.441 -1.825 1.00 4.41 H new ATOM 0 HZ1 LYS A 1 2.837 4.336 -3.003 1.00 65.41 H new ATOM 0 HZ2 LYS A 1 3.230 4.436 -1.355 1.00 65.41 H new ATOM 0 HZ3 LYS A 1 4.407 3.956 -2.481 1.00 65.41 H new ATOM 23 N PHE A 2 4.600 -2.832 -1.894 1.00 71.21 N ATOM 24 CA PHE A 2 5.409 -3.817 -2.602 1.00 25.10 C ATOM 25 C PHE A 2 6.809 -3.275 -2.876 1.00 23.13 C ATOM 26 O PHE A 2 7.654 -3.966 -3.444 1.00 3.43 O ATOM 27 CB PHE A 2 4.736 -4.211 -3.918 1.00 43.45 C ATOM 28 CG PHE A 2 5.027 -3.263 -5.047 1.00 63.31 C ATOM 29 CD1 PHE A 2 4.135 -2.254 -5.370 1.00 13.15 C ATOM 30 CD2 PHE A 2 6.193 -3.383 -5.786 1.00 43.31 C ATOM 31 CE1 PHE A 2 4.400 -1.380 -6.407 1.00 74.24 C ATOM 32 CE2 PHE A 2 6.464 -2.512 -6.825 1.00 13.24 C ATOM 33 CZ PHE A 2 5.565 -1.510 -7.136 1.00 63.14 C ATOM 0 H PHE A 2 4.184 -2.119 -2.493 1.00 71.21 H new ATOM 0 HA PHE A 2 5.497 -4.700 -1.969 1.00 25.10 H new ATOM 0 HB2 PHE A 2 5.065 -5.211 -4.200 1.00 43.45 H new ATOM 0 HB3 PHE A 2 3.658 -4.261 -3.765 1.00 43.45 H new ATOM 0 HD1 PHE A 2 3.221 -2.149 -4.804 1.00 13.15 H new ATOM 0 HD2 PHE A 2 6.898 -4.166 -5.548 1.00 43.31 H new ATOM 0 HE1 PHE A 2 3.697 -0.596 -6.647 1.00 74.24 H new ATOM 0 HE2 PHE A 2 7.377 -2.615 -7.393 1.00 13.24 H new ATOM 0 HZ PHE A 2 5.773 -0.829 -7.948 1.00 63.14 H new ATOM 43 N GLY A 3 7.047 -2.032 -2.467 1.00 73.12 N ATOM 44 CA GLY A 3 8.344 -1.417 -2.677 1.00 63.33 C ATOM 45 C GLY A 3 9.471 -2.432 -2.694 1.00 13.53 C ATOM 46 O GLY A 3 9.522 -3.327 -1.851 1.00 54.34 O ATOM 0 H GLY A 3 6.364 -1.440 -1.994 1.00 73.12 H new ATOM 0 HA2 GLY A 3 8.336 -0.872 -3.621 1.00 63.33 H new ATOM 0 HA3 GLY A 3 8.528 -0.687 -1.889 1.00 63.33 H new ATOM 50 N GLY A 4 10.376 -2.293 -3.657 1.00 45.51 N ATOM 51 CA GLY A 4 11.494 -3.212 -3.763 1.00 21.21 C ATOM 52 C GLY A 4 12.834 -2.506 -3.705 1.00 51.41 C ATOM 53 O GLY A 4 12.893 -1.284 -3.568 1.00 34.32 O ATOM 0 H GLY A 4 10.355 -1.560 -4.366 1.00 45.51 H new ATOM 0 HA2 GLY A 4 11.437 -3.943 -2.956 1.00 21.21 H new ATOM 0 HA3 GLY A 4 11.418 -3.764 -4.700 1.00 21.21 H new ATOM 57 N GLU A 5 13.912 -3.276 -3.809 1.00 4.24 N ATOM 58 CA GLU A 5 15.258 -2.715 -3.765 1.00 32.13 C ATOM 59 C GLU A 5 15.952 -2.859 -5.116 1.00 54.02 C ATOM 60 O GLU A 5 15.641 -3.762 -5.893 1.00 72.15 O ATOM 61 CB GLU A 5 16.086 -3.404 -2.678 1.00 1.31 C ATOM 62 CG GLU A 5 15.356 -3.542 -1.352 1.00 44.13 C ATOM 63 CD GLU A 5 16.168 -4.293 -0.315 1.00 4.21 C ATOM 64 OE1 GLU A 5 17.132 -4.985 -0.704 1.00 44.13 O ATOM 65 OE2 GLU A 5 15.840 -4.189 0.885 1.00 2.13 O ATOM 0 H GLU A 5 13.880 -4.289 -3.924 1.00 4.24 H new ATOM 0 HA GLU A 5 15.174 -1.654 -3.530 1.00 32.13 H new ATOM 0 HB2 GLU A 5 16.377 -4.395 -3.028 1.00 1.31 H new ATOM 0 HB3 GLU A 5 17.005 -2.839 -2.520 1.00 1.31 H new ATOM 0 HG2 GLU A 5 15.114 -2.550 -0.970 1.00 44.13 H new ATOM 0 HG3 GLU A 5 14.411 -4.061 -1.514 1.00 44.13 H new ATOM 72 N CYS A 6 16.893 -1.962 -5.390 1.00 12.22 N ATOM 73 CA CYS A 6 17.631 -1.986 -6.647 1.00 30.32 C ATOM 74 C CYS A 6 19.128 -2.148 -6.396 1.00 15.34 C ATOM 75 O CYS A 6 19.674 -1.580 -5.450 1.00 14.31 O ATOM 76 CB CYS A 6 17.371 -0.704 -7.440 1.00 62.10 C ATOM 77 SG CYS A 6 17.963 -0.762 -9.162 1.00 22.22 S ATOM 0 H CYS A 6 17.163 -1.209 -4.758 1.00 12.22 H new ATOM 0 HA CYS A 6 17.283 -2.841 -7.227 1.00 30.32 H new ATOM 0 HB2 CYS A 6 16.300 -0.502 -7.442 1.00 62.10 H new ATOM 0 HB3 CYS A 6 17.852 0.130 -6.930 1.00 62.10 H new ATOM 82 N SER A 7 19.785 -2.926 -7.250 1.00 34.05 N ATOM 83 CA SER A 7 21.217 -3.165 -7.119 1.00 21.52 C ATOM 84 C SER A 7 22.007 -2.259 -8.058 1.00 63.52 C ATOM 85 O SER A 7 21.493 -1.808 -9.083 1.00 24.23 O ATOM 86 CB SER A 7 21.540 -4.631 -7.415 1.00 33.44 C ATOM 87 OG SER A 7 22.201 -5.239 -6.318 1.00 75.54 O ATOM 0 H SER A 7 19.348 -3.401 -8.040 1.00 34.05 H new ATOM 0 HA SER A 7 21.506 -2.937 -6.093 1.00 21.52 H new ATOM 0 HB2 SER A 7 20.620 -5.172 -7.635 1.00 33.44 H new ATOM 0 HB3 SER A 7 22.168 -4.696 -8.304 1.00 33.44 H new ATOM 0 HG SER A 7 22.395 -6.176 -6.531 1.00 75.54 H new ATOM 93 N LEU A 8 23.260 -1.997 -7.702 1.00 31.21 N ATOM 94 CA LEU A 8 24.123 -1.145 -8.512 1.00 42.10 C ATOM 95 C LEU A 8 24.730 -1.929 -9.671 1.00 60.20 C ATOM 96 O LEU A 8 24.613 -1.534 -10.831 1.00 43.12 O ATOM 97 CB LEU A 8 25.235 -0.545 -7.650 1.00 22.14 C ATOM 98 CG LEU A 8 26.350 0.181 -8.402 1.00 44.44 C ATOM 99 CD1 LEU A 8 25.784 0.945 -9.589 1.00 53.21 C ATOM 100 CD2 LEU A 8 27.099 1.122 -7.469 1.00 22.40 C ATOM 0 H LEU A 8 23.701 -2.362 -6.858 1.00 31.21 H new ATOM 0 HA LEU A 8 23.514 -0.339 -8.922 1.00 42.10 H new ATOM 0 HB2 LEU A 8 24.784 0.154 -6.946 1.00 22.14 H new ATOM 0 HB3 LEU A 8 25.683 -1.346 -7.061 1.00 22.14 H new ATOM 0 HG LEU A 8 27.053 -0.563 -8.776 1.00 44.44 H new ATOM 0 HD11 LEU A 8 26.593 1.456 -10.112 1.00 53.21 H new ATOM 0 HD12 LEU A 8 25.294 0.249 -10.270 1.00 53.21 H new ATOM 0 HD13 LEU A 8 25.059 1.679 -9.237 1.00 53.21 H new ATOM 0 HD21 LEU A 8 27.889 1.630 -8.022 1.00 22.40 H new ATOM 0 HD22 LEU A 8 26.407 1.860 -7.064 1.00 22.40 H new ATOM 0 HD23 LEU A 8 27.538 0.550 -6.651 1.00 22.40 H new ATOM 112 N LYS A 9 25.377 -3.044 -9.350 1.00 32.45 N ATOM 113 CA LYS A 9 25.999 -3.888 -10.363 1.00 44.41 C ATOM 114 C LYS A 9 25.002 -4.901 -10.916 1.00 10.24 C ATOM 115 O LYS A 9 24.918 -5.107 -12.127 1.00 31.22 O ATOM 116 CB LYS A 9 27.210 -4.616 -9.776 1.00 65.22 C ATOM 117 CG LYS A 9 28.524 -3.883 -9.990 1.00 34.33 C ATOM 118 CD LYS A 9 28.661 -2.700 -9.047 1.00 2.41 C ATOM 119 CE LYS A 9 29.955 -2.769 -8.250 1.00 61.04 C ATOM 120 NZ LYS A 9 31.140 -2.428 -9.086 1.00 13.22 N ATOM 0 H LYS A 9 25.484 -3.385 -8.395 1.00 32.45 H new ATOM 0 HA LYS A 9 26.329 -3.247 -11.181 1.00 44.41 H new ATOM 0 HB2 LYS A 9 27.054 -4.760 -8.707 1.00 65.22 H new ATOM 0 HB3 LYS A 9 27.280 -5.607 -10.224 1.00 65.22 H new ATOM 0 HG2 LYS A 9 29.355 -4.571 -9.835 1.00 34.33 H new ATOM 0 HG3 LYS A 9 28.585 -3.536 -11.022 1.00 34.33 H new ATOM 0 HD2 LYS A 9 28.634 -1.772 -9.619 1.00 2.41 H new ATOM 0 HD3 LYS A 9 27.812 -2.678 -8.363 1.00 2.41 H new ATOM 0 HE2 LYS A 9 29.898 -2.084 -7.404 1.00 61.04 H new ATOM 0 HE3 LYS A 9 30.076 -3.772 -7.840 1.00 61.04 H new ATOM 0 HZ1 LYS A 9 32.002 -2.486 -8.507 1.00 13.22 H new ATOM 0 HZ2 LYS A 9 31.210 -3.097 -9.879 1.00 13.22 H new ATOM 0 HZ3 LYS A 9 31.037 -1.462 -9.457 1.00 13.22 H new ATOM 134 N HIS A 10 24.247 -5.530 -10.021 1.00 13.35 N ATOM 135 CA HIS A 10 23.253 -6.520 -10.419 1.00 60.15 C ATOM 136 C HIS A 10 21.907 -5.858 -10.696 1.00 53.23 C ATOM 137 O HIS A 10 20.866 -6.513 -10.673 1.00 53.11 O ATOM 138 CB HIS A 10 23.097 -7.584 -9.332 1.00 44.23 C ATOM 139 CG HIS A 10 24.401 -8.126 -8.834 1.00 25.12 C ATOM 140 ND1 HIS A 10 24.974 -9.280 -9.325 1.00 72.24 N ATOM 141 CD2 HIS A 10 25.247 -7.664 -7.883 1.00 34.33 C ATOM 142 CE1 HIS A 10 26.114 -9.506 -8.697 1.00 52.10 C ATOM 143 NE2 HIS A 10 26.303 -8.539 -7.817 1.00 32.52 N ATOM 0 H HIS A 10 24.305 -5.372 -9.015 1.00 13.35 H new ATOM 0 HA HIS A 10 23.599 -6.997 -11.336 1.00 60.15 H new ATOM 0 HB2 HIS A 10 22.546 -7.157 -8.494 1.00 44.23 H new ATOM 0 HB3 HIS A 10 22.497 -8.406 -9.723 1.00 44.23 H new ATOM 0 HD2 HIS A 10 25.116 -6.773 -7.287 1.00 34.33 H new ATOM 0 HE1 HIS A 10 26.778 -10.339 -8.873 1.00 52.10 H new ATOM 0 HE2 HIS A 10 27.103 -8.456 -7.190 1.00 32.52 H new ATOM 151 N ASN A 11 21.936 -4.555 -10.957 1.00 50.11 N ATOM 152 CA ASN A 11 20.718 -3.804 -11.237 1.00 15.11 C ATOM 153 C ASN A 11 19.523 -4.741 -11.384 1.00 15.12 C ATOM 154 O ASN A 11 19.157 -5.131 -12.493 1.00 41.23 O ATOM 155 CB ASN A 11 20.887 -2.972 -12.510 1.00 23.21 C ATOM 156 CG ASN A 11 19.726 -2.025 -12.741 1.00 11.34 C ATOM 157 OD1 ASN A 11 19.574 -1.028 -12.034 1.00 40.35 O ATOM 158 ND2 ASN A 11 18.899 -2.333 -13.733 1.00 42.00 N ATOM 0 H ASN A 11 22.790 -3.998 -10.980 1.00 50.11 H new ATOM 0 HA ASN A 11 20.532 -3.135 -10.396 1.00 15.11 H new ATOM 0 HB2 ASN A 11 21.812 -2.399 -12.446 1.00 23.21 H new ATOM 0 HB3 ASN A 11 20.984 -3.639 -13.366 1.00 23.21 H new ATOM 0 HD21 ASN A 11 18.099 -1.733 -13.935 1.00 42.00 H new ATOM 0 HD22 ASN A 11 19.064 -3.169 -14.293 1.00 42.00 H new ATOM 165 N THR A 12 18.916 -5.099 -10.256 1.00 70.02 N ATOM 166 CA THR A 12 17.763 -5.990 -10.258 1.00 71.34 C ATOM 167 C THR A 12 16.624 -5.418 -9.422 1.00 22.11 C ATOM 168 O THR A 12 16.827 -4.508 -8.618 1.00 4.13 O ATOM 169 CB THR A 12 18.130 -7.386 -9.719 1.00 2.52 C ATOM 170 OG1 THR A 12 19.165 -7.274 -8.736 1.00 2.34 O ATOM 171 CG2 THR A 12 18.591 -8.297 -10.846 1.00 32.51 C ATOM 0 H THR A 12 19.204 -4.785 -9.329 1.00 70.02 H new ATOM 0 HA THR A 12 17.438 -6.083 -11.294 1.00 71.34 H new ATOM 0 HB THR A 12 17.241 -7.821 -9.263 1.00 2.52 H new ATOM 0 HG1 THR A 12 20.014 -7.065 -9.178 1.00 2.34 H new ATOM 0 HG21 THR A 12 18.845 -9.277 -10.441 1.00 32.51 H new ATOM 0 HG22 THR A 12 17.791 -8.403 -11.579 1.00 32.51 H new ATOM 0 HG23 THR A 12 19.468 -7.865 -11.327 1.00 32.51 H new ATOM 179 N CYS A 13 15.425 -5.957 -9.615 1.00 62.34 N ATOM 180 CA CYS A 13 14.253 -5.501 -8.879 1.00 11.13 C ATOM 181 C CYS A 13 13.651 -6.637 -8.057 1.00 13.12 C ATOM 182 O CYS A 13 13.255 -7.669 -8.599 1.00 71.33 O ATOM 183 CB CYS A 13 13.204 -4.943 -9.843 1.00 3.43 C ATOM 184 SG CYS A 13 13.419 -3.176 -10.233 1.00 71.22 S ATOM 0 H CYS A 13 15.240 -6.711 -10.276 1.00 62.34 H new ATOM 0 HA CYS A 13 14.568 -4.710 -8.198 1.00 11.13 H new ATOM 0 HB2 CYS A 13 13.237 -5.515 -10.770 1.00 3.43 H new ATOM 0 HB3 CYS A 13 12.214 -5.091 -9.412 1.00 3.43 H new ATOM 189 N THR A 14 13.584 -6.439 -6.744 1.00 21.32 N ATOM 190 CA THR A 14 13.031 -7.446 -5.846 1.00 65.05 C ATOM 191 C THR A 14 11.885 -6.875 -5.019 1.00 63.42 C ATOM 192 O THR A 14 12.090 -6.001 -4.177 1.00 1.01 O ATOM 193 CB THR A 14 14.108 -8.003 -4.896 1.00 0.01 C ATOM 194 OG1 THR A 14 15.284 -8.348 -5.636 1.00 60.33 O ATOM 195 CG2 THR A 14 13.593 -9.226 -4.153 1.00 21.34 C ATOM 0 H THR A 14 13.906 -5.590 -6.279 1.00 21.32 H new ATOM 0 HA THR A 14 12.655 -8.256 -6.471 1.00 65.05 H new ATOM 0 HB THR A 14 14.353 -7.230 -4.167 1.00 0.01 H new ATOM 0 HG1 THR A 14 15.964 -8.700 -5.024 1.00 60.33 H new ATOM 0 HG21 THR A 14 14.371 -9.602 -3.488 1.00 21.34 H new ATOM 0 HG22 THR A 14 12.715 -8.953 -3.567 1.00 21.34 H new ATOM 0 HG23 THR A 14 13.323 -10.001 -4.871 1.00 21.34 H new ATOM 203 N TYR A 15 10.679 -7.376 -5.264 1.00 3.43 N ATOM 204 CA TYR A 15 9.500 -6.914 -4.542 1.00 14.11 C ATOM 205 C TYR A 15 8.724 -8.090 -3.956 1.00 63.02 C ATOM 206 O TYR A 15 8.879 -9.231 -4.394 1.00 23.03 O ATOM 207 CB TYR A 15 8.593 -6.103 -5.469 1.00 45.55 C ATOM 208 CG TYR A 15 8.065 -6.894 -6.644 1.00 61.23 C ATOM 209 CD1 TYR A 15 8.889 -7.219 -7.715 1.00 40.42 C ATOM 210 CD2 TYR A 15 6.742 -7.317 -6.684 1.00 43.12 C ATOM 211 CE1 TYR A 15 8.411 -7.941 -8.791 1.00 73.12 C ATOM 212 CE2 TYR A 15 6.256 -8.041 -7.755 1.00 72.02 C ATOM 213 CZ TYR A 15 7.094 -8.350 -8.806 1.00 74.43 C ATOM 214 OH TYR A 15 6.612 -9.070 -9.876 1.00 24.42 O ATOM 0 H TYR A 15 10.493 -8.101 -5.956 1.00 3.43 H new ATOM 0 HA TYR A 15 9.834 -6.277 -3.723 1.00 14.11 H new ATOM 0 HB2 TYR A 15 7.751 -5.718 -4.894 1.00 45.55 H new ATOM 0 HB3 TYR A 15 9.146 -5.241 -5.841 1.00 45.55 H new ATOM 0 HD1 TYR A 15 9.921 -6.901 -7.706 1.00 40.42 H new ATOM 0 HD2 TYR A 15 6.083 -7.075 -5.864 1.00 43.12 H new ATOM 0 HE1 TYR A 15 9.065 -8.184 -9.616 1.00 73.12 H new ATOM 0 HE2 TYR A 15 5.225 -8.363 -7.769 1.00 72.02 H new ATOM 0 HH TYR A 15 6.573 -8.493 -10.667 1.00 24.42 H new ATOM 224 N LEU A 16 7.889 -7.804 -2.964 1.00 54.31 N ATOM 225 CA LEU A 16 7.087 -8.836 -2.317 1.00 32.50 C ATOM 226 C LEU A 16 5.603 -8.486 -2.368 1.00 62.03 C ATOM 227 O LEU A 16 5.180 -7.451 -1.853 1.00 43.34 O ATOM 228 CB LEU A 16 7.530 -9.018 -0.864 1.00 74.11 C ATOM 229 CG LEU A 16 7.340 -7.808 0.052 1.00 74.43 C ATOM 230 CD1 LEU A 16 6.150 -8.020 0.975 1.00 54.52 C ATOM 231 CD2 LEU A 16 8.603 -7.547 0.859 1.00 50.45 C ATOM 0 H LEU A 16 7.749 -6.865 -2.590 1.00 54.31 H new ATOM 0 HA LEU A 16 7.239 -9.771 -2.857 1.00 32.50 H new ATOM 0 HB2 LEU A 16 6.981 -9.859 -0.440 1.00 74.11 H new ATOM 0 HB3 LEU A 16 8.585 -9.291 -0.858 1.00 74.11 H new ATOM 0 HG LEU A 16 7.142 -6.934 -0.568 1.00 74.43 H new ATOM 0 HD11 LEU A 16 6.030 -7.149 1.620 1.00 54.52 H new ATOM 0 HD12 LEU A 16 5.248 -8.158 0.379 1.00 54.52 H new ATOM 0 HD13 LEU A 16 6.319 -8.905 1.589 1.00 54.52 H new ATOM 0 HD21 LEU A 16 8.450 -6.683 1.505 1.00 50.45 H new ATOM 0 HD22 LEU A 16 8.832 -8.421 1.470 1.00 50.45 H new ATOM 0 HD23 LEU A 16 9.434 -7.351 0.181 1.00 50.45 H new ATOM 243 N LYS A 17 4.816 -9.357 -2.991 1.00 42.33 N ATOM 244 CA LYS A 17 3.379 -9.142 -3.108 1.00 34.45 C ATOM 245 C LYS A 17 2.616 -10.027 -2.127 1.00 14.03 C ATOM 246 O LYS A 17 2.321 -11.185 -2.420 1.00 24.13 O ATOM 247 CB LYS A 17 2.913 -9.429 -4.537 1.00 45.41 C ATOM 248 CG LYS A 17 2.595 -8.176 -5.335 1.00 70.23 C ATOM 249 CD LYS A 17 1.107 -7.870 -5.322 1.00 53.02 C ATOM 250 CE LYS A 17 0.337 -8.806 -6.241 1.00 31.43 C ATOM 251 NZ LYS A 17 0.476 -8.418 -7.672 1.00 31.04 N ATOM 0 H LYS A 17 5.150 -10.219 -3.423 1.00 42.33 H new ATOM 0 HA LYS A 17 3.173 -8.099 -2.868 1.00 34.45 H new ATOM 0 HB2 LYS A 17 3.687 -9.994 -5.056 1.00 45.41 H new ATOM 0 HB3 LYS A 17 2.026 -10.062 -4.501 1.00 45.41 H new ATOM 0 HG2 LYS A 17 3.145 -7.331 -4.921 1.00 70.23 H new ATOM 0 HG3 LYS A 17 2.932 -8.303 -6.364 1.00 70.23 H new ATOM 0 HD2 LYS A 17 0.725 -7.961 -4.305 1.00 53.02 H new ATOM 0 HD3 LYS A 17 0.944 -6.838 -5.633 1.00 53.02 H new ATOM 0 HE2 LYS A 17 0.697 -9.826 -6.105 1.00 31.43 H new ATOM 0 HE3 LYS A 17 -0.717 -8.800 -5.964 1.00 31.43 H new ATOM 0 HZ1 LYS A 17 -0.091 -9.060 -8.262 1.00 31.04 H new ATOM 0 HZ2 LYS A 17 0.141 -7.442 -7.801 1.00 31.04 H new ATOM 0 HZ3 LYS A 17 1.475 -8.481 -7.953 1.00 31.04 H new ATOM 265 N GLY A 18 2.297 -9.472 -0.961 1.00 74.50 N ATOM 266 CA GLY A 18 1.569 -10.225 0.044 1.00 23.22 C ATOM 267 C GLY A 18 2.488 -10.868 1.065 1.00 52.34 C ATOM 268 O GLY A 18 2.872 -10.237 2.049 1.00 74.13 O ATOM 0 H GLY A 18 2.530 -8.515 -0.695 1.00 74.50 H new ATOM 0 HA2 GLY A 18 0.870 -9.562 0.555 1.00 23.22 H new ATOM 0 HA3 GLY A 18 0.976 -10.998 -0.444 1.00 23.22 H new ATOM 272 N GLY A 19 2.840 -12.128 0.831 1.00 64.33 N ATOM 273 CA GLY A 19 3.715 -12.836 1.747 1.00 21.11 C ATOM 274 C GLY A 19 4.786 -13.632 1.028 1.00 3.10 C ATOM 275 O GLY A 19 5.231 -14.671 1.515 1.00 31.44 O ATOM 0 H GLY A 19 2.535 -12.671 0.023 1.00 64.33 H new ATOM 0 HA2 GLY A 19 4.188 -12.120 2.419 1.00 21.11 H new ATOM 0 HA3 GLY A 19 3.121 -13.509 2.366 1.00 21.11 H new ATOM 279 N LYS A 20 5.202 -13.145 -0.136 1.00 52.42 N ATOM 280 CA LYS A 20 6.227 -13.817 -0.925 1.00 43.43 C ATOM 281 C LYS A 20 7.043 -12.809 -1.728 1.00 43.25 C ATOM 282 O LYS A 20 6.501 -11.844 -2.265 1.00 12.32 O ATOM 283 CB LYS A 20 5.587 -14.838 -1.868 1.00 52.55 C ATOM 284 CG LYS A 20 6.393 -16.116 -2.019 1.00 32.12 C ATOM 285 CD LYS A 20 6.330 -16.966 -0.761 1.00 4.23 C ATOM 286 CE LYS A 20 4.928 -17.505 -0.521 1.00 4.40 C ATOM 287 NZ LYS A 20 4.934 -18.677 0.397 1.00 2.24 N ATOM 0 H LYS A 20 4.844 -12.286 -0.554 1.00 52.42 H new ATOM 0 HA LYS A 20 6.896 -14.336 -0.239 1.00 43.43 H new ATOM 0 HB2 LYS A 20 4.592 -15.087 -1.499 1.00 52.55 H new ATOM 0 HB3 LYS A 20 5.458 -14.382 -2.850 1.00 52.55 H new ATOM 0 HG2 LYS A 20 6.014 -16.689 -2.866 1.00 32.12 H new ATOM 0 HG3 LYS A 20 7.431 -15.869 -2.241 1.00 32.12 H new ATOM 0 HD2 LYS A 20 7.030 -17.797 -0.847 1.00 4.23 H new ATOM 0 HD3 LYS A 20 6.644 -16.372 0.097 1.00 4.23 H new ATOM 0 HE2 LYS A 20 4.303 -16.717 -0.100 1.00 4.40 H new ATOM 0 HE3 LYS A 20 4.481 -17.792 -1.473 1.00 4.40 H new ATOM 0 HZ1 LYS A 20 3.960 -19.015 0.535 1.00 2.24 H new ATOM 0 HZ2 LYS A 20 5.509 -19.439 -0.016 1.00 2.24 H new ATOM 0 HZ3 LYS A 20 5.337 -18.397 1.314 1.00 2.24 H new ATOM 301 N ASN A 21 8.350 -13.041 -1.808 1.00 15.11 N ATOM 302 CA ASN A 21 9.240 -12.153 -2.547 1.00 20.31 C ATOM 303 C ASN A 21 9.368 -12.598 -4.001 1.00 32.03 C ATOM 304 O ASN A 21 9.194 -13.775 -4.319 1.00 13.12 O ATOM 305 CB ASN A 21 10.621 -12.119 -1.889 1.00 50.10 C ATOM 306 CG ASN A 21 10.803 -10.911 -0.990 1.00 64.14 C ATOM 307 OD1 ASN A 21 11.599 -9.950 -1.446 1.00 73.21 O flip ATOM 308 ND2 ASN A 21 10.236 -10.843 0.100 1.00 13.05 N flip ATOM 0 H ASN A 21 8.816 -13.836 -1.370 1.00 15.11 H new ATOM 0 HA ASN A 21 8.811 -11.151 -2.529 1.00 20.31 H new ATOM 0 HB2 ASN A 21 10.765 -13.028 -1.305 1.00 50.10 H new ATOM 0 HB3 ASN A 21 11.389 -12.112 -2.662 1.00 50.10 H new ATOM 0 HD21 ASN A 21 9.633 -11.605 0.410 1.00 13.05 H new ATOM 0 HD22 ASN A 21 10.369 -10.024 0.694 1.00 13.05 H new ATOM 315 N HIS A 22 9.674 -11.649 -4.880 1.00 12.25 N ATOM 316 CA HIS A 22 9.827 -11.943 -6.300 1.00 55.31 C ATOM 317 C HIS A 22 11.001 -11.169 -6.892 1.00 14.32 C ATOM 318 O HIS A 22 11.150 -9.970 -6.654 1.00 62.03 O ATOM 319 CB HIS A 22 8.542 -11.599 -7.055 1.00 11.15 C ATOM 320 CG HIS A 22 7.342 -12.352 -6.568 1.00 51.41 C ATOM 321 ND1 HIS A 22 6.594 -12.199 -5.450 1.00 21.41 N flip ATOM 322 CD2 HIS A 22 6.783 -13.405 -7.260 1.00 5.01 C flip ATOM 323 CE1 HIS A 22 5.607 -13.153 -5.487 1.00 72.33 C flip ATOM 324 NE2 HIS A 22 5.743 -13.867 -6.589 1.00 1.32 N flip ATOM 0 H HIS A 22 9.821 -10.670 -4.634 1.00 12.25 H new ATOM 0 HA HIS A 22 10.027 -13.009 -6.405 1.00 55.31 H new ATOM 0 HB2 HIS A 22 8.352 -10.530 -6.963 1.00 11.15 H new ATOM 0 HB3 HIS A 22 8.686 -11.808 -8.115 1.00 11.15 H new ATOM 0 HD2 HIS A 22 7.139 -13.792 -8.203 1.00 5.01 H new ATOM 0 HE1 HIS A 22 4.844 -13.296 -4.737 1.00 72.33 H new ATOM 0 HE2 HIS A 22 5.146 -14.644 -6.874 1.00 1.32 H new ATOM 332 N VAL A 23 11.832 -11.862 -7.663 1.00 60.31 N ATOM 333 CA VAL A 23 12.993 -11.240 -8.289 1.00 74.30 C ATOM 334 C VAL A 23 12.761 -11.020 -9.780 1.00 0.04 C ATOM 335 O VAL A 23 12.266 -11.904 -10.479 1.00 52.43 O ATOM 336 CB VAL A 23 14.259 -12.096 -8.098 1.00 41.14 C ATOM 337 CG1 VAL A 23 13.955 -13.564 -8.355 1.00 22.24 C ATOM 338 CG2 VAL A 23 15.374 -11.607 -9.010 1.00 43.31 C ATOM 0 H VAL A 23 11.723 -12.855 -7.869 1.00 60.31 H new ATOM 0 HA VAL A 23 13.138 -10.276 -7.801 1.00 74.30 H new ATOM 0 HB VAL A 23 14.593 -11.994 -7.066 1.00 41.14 H new ATOM 0 HG11 VAL A 23 14.861 -14.153 -8.215 1.00 22.24 H new ATOM 0 HG12 VAL A 23 13.190 -13.905 -7.658 1.00 22.24 H new ATOM 0 HG13 VAL A 23 13.596 -13.688 -9.377 1.00 22.24 H new ATOM 0 HG21 VAL A 23 16.261 -12.223 -8.862 1.00 43.31 H new ATOM 0 HG22 VAL A 23 15.052 -11.678 -10.049 1.00 43.31 H new ATOM 0 HG23 VAL A 23 15.609 -10.569 -8.773 1.00 43.31 H new ATOM 348 N VAL A 24 13.123 -9.835 -10.260 1.00 41.34 N ATOM 349 CA VAL A 24 12.956 -9.498 -11.669 1.00 45.12 C ATOM 350 C VAL A 24 14.127 -8.663 -12.177 1.00 30.32 C ATOM 351 O VAL A 24 14.745 -7.917 -11.419 1.00 22.21 O ATOM 352 CB VAL A 24 11.646 -8.725 -11.910 1.00 43.23 C ATOM 353 CG1 VAL A 24 10.487 -9.688 -12.116 1.00 25.55 C ATOM 354 CG2 VAL A 24 11.365 -7.779 -10.752 1.00 64.22 C ATOM 0 H VAL A 24 13.534 -9.092 -9.694 1.00 41.34 H new ATOM 0 HA VAL A 24 12.920 -10.439 -12.217 1.00 45.12 H new ATOM 0 HB VAL A 24 11.757 -8.130 -12.816 1.00 43.23 H new ATOM 0 HG11 VAL A 24 9.570 -9.123 -12.285 1.00 25.55 H new ATOM 0 HG12 VAL A 24 10.688 -10.320 -12.981 1.00 25.55 H new ATOM 0 HG13 VAL A 24 10.371 -10.312 -11.230 1.00 25.55 H new ATOM 0 HG21 VAL A 24 10.436 -7.241 -10.939 1.00 64.22 H new ATOM 0 HG22 VAL A 24 11.274 -8.351 -9.829 1.00 64.22 H new ATOM 0 HG23 VAL A 24 12.184 -7.066 -10.657 1.00 64.22 H new ATOM 364 N ASN A 25 14.425 -8.795 -13.465 1.00 45.23 N ATOM 365 CA ASN A 25 15.523 -8.052 -14.075 1.00 74.42 C ATOM 366 C ASN A 25 15.042 -6.701 -14.596 1.00 71.43 C ATOM 367 O ASN A 25 13.953 -6.593 -15.162 1.00 25.31 O ATOM 368 CB ASN A 25 16.141 -8.862 -15.217 1.00 53.53 C ATOM 369 CG ASN A 25 17.642 -8.668 -15.317 1.00 15.22 C ATOM 370 OD1 ASN A 25 18.062 -7.443 -15.612 1.00 33.21 O flip ATOM 371 ND2 ASN A 25 18.414 -9.608 -15.130 1.00 75.24 N flip ATOM 0 H ASN A 25 13.923 -9.409 -14.107 1.00 45.23 H new ATOM 0 HA ASN A 25 16.280 -7.877 -13.311 1.00 74.42 H new ATOM 0 HB2 ASN A 25 15.923 -9.920 -15.068 1.00 53.53 H new ATOM 0 HB3 ASN A 25 15.676 -8.570 -16.159 1.00 53.53 H new ATOM 0 HD21 ASN A 25 18.047 -10.533 -14.905 1.00 75.24 H new ATOM 0 HD22 ASN A 25 19.421 -9.462 -15.199 1.00 75.24 H new ATOM 378 N CYS A 26 15.861 -5.673 -14.402 1.00 70.24 N ATOM 379 CA CYS A 26 15.521 -4.329 -14.852 1.00 41.22 C ATOM 380 C CYS A 26 16.180 -4.021 -16.194 1.00 21.13 C ATOM 381 O CYS A 26 17.401 -4.086 -16.327 1.00 24.21 O ATOM 382 CB CYS A 26 15.954 -3.295 -13.810 1.00 75.32 C ATOM 383 SG CYS A 26 14.578 -2.592 -12.845 1.00 52.12 S ATOM 0 H CYS A 26 16.765 -5.745 -13.936 1.00 70.24 H new ATOM 0 HA CYS A 26 14.440 -4.278 -14.978 1.00 41.22 H new ATOM 0 HB2 CYS A 26 16.664 -3.760 -13.126 1.00 75.32 H new ATOM 0 HB3 CYS A 26 16.481 -2.485 -14.314 1.00 75.32 H new ATOM 388 N GLY A 27 15.361 -3.685 -17.186 1.00 62.31 N ATOM 389 CA GLY A 27 15.882 -3.372 -18.504 1.00 21.40 C ATOM 390 C GLY A 27 16.459 -1.973 -18.582 1.00 65.00 C ATOM 391 O GLY A 27 15.782 -1.037 -19.007 1.00 33.43 O ATOM 0 H GLY A 27 14.346 -3.624 -17.101 1.00 62.31 H new ATOM 0 HA2 GLY A 27 16.654 -4.095 -18.767 1.00 21.40 H new ATOM 0 HA3 GLY A 27 15.085 -3.474 -19.240 1.00 21.40 H new ATOM 395 N SER A 28 17.715 -1.829 -18.170 1.00 12.44 N ATOM 396 CA SER A 28 18.382 -0.532 -18.190 1.00 14.15 C ATOM 397 C SER A 28 19.106 -0.314 -19.514 1.00 51.15 C ATOM 398 O SER A 28 19.920 -1.137 -19.932 1.00 3.41 O ATOM 399 CB SER A 28 19.374 -0.427 -17.030 1.00 34.03 C ATOM 400 OG SER A 28 18.752 -0.744 -15.796 1.00 52.04 O ATOM 0 H SER A 28 18.291 -2.594 -17.819 1.00 12.44 H new ATOM 0 HA SER A 28 17.622 0.241 -18.080 1.00 14.15 H new ATOM 0 HB2 SER A 28 20.212 -1.102 -17.202 1.00 34.03 H new ATOM 0 HB3 SER A 28 19.782 0.583 -16.986 1.00 34.03 H new ATOM 0 HG SER A 28 17.846 -0.372 -15.781 1.00 52.04 H new ATOM 406 N ALA A 29 18.802 0.801 -20.171 1.00 4.21 N ATOM 407 CA ALA A 29 19.425 1.130 -21.447 1.00 60.33 C ATOM 408 C ALA A 29 20.530 2.166 -21.269 1.00 33.33 C ATOM 409 O ALA A 29 21.712 1.859 -21.420 1.00 73.22 O ATOM 410 CB ALA A 29 18.379 1.635 -22.430 1.00 61.42 C ATOM 0 H ALA A 29 18.128 1.491 -19.840 1.00 4.21 H new ATOM 0 HA ALA A 29 19.876 0.222 -21.847 1.00 60.33 H new ATOM 0 HB1 ALA A 29 18.858 1.877 -23.379 1.00 61.42 H new ATOM 0 HB2 ALA A 29 17.627 0.862 -22.590 1.00 61.42 H new ATOM 0 HB3 ALA A 29 17.902 2.528 -22.026 1.00 61.42 H new ATOM 416 N ALA A 30 20.136 3.394 -20.947 1.00 25.44 N ATOM 417 CA ALA A 30 21.094 4.474 -20.746 1.00 52.43 C ATOM 418 C ALA A 30 21.252 4.800 -19.265 1.00 24.30 C ATOM 419 O ALA A 30 22.289 4.518 -18.666 1.00 3.22 O ATOM 420 CB ALA A 30 20.661 5.713 -21.517 1.00 73.32 C ATOM 0 H ALA A 30 19.161 3.665 -20.820 1.00 25.44 H new ATOM 0 HA ALA A 30 22.061 4.143 -21.123 1.00 52.43 H new ATOM 0 HB1 ALA A 30 21.385 6.512 -21.358 1.00 73.32 H new ATOM 0 HB2 ALA A 30 20.606 5.479 -22.580 1.00 73.32 H new ATOM 0 HB3 ALA A 30 19.681 6.036 -21.166 1.00 73.32 H new ATOM 426 N ASN A 31 20.218 5.395 -18.680 1.00 72.14 N ATOM 427 CA ASN A 31 20.244 5.760 -17.269 1.00 35.23 C ATOM 428 C ASN A 31 19.202 4.969 -16.483 1.00 72.23 C ATOM 429 O ASN A 31 19.047 5.153 -15.276 1.00 32.42 O ATOM 430 CB ASN A 31 19.992 7.260 -17.104 1.00 21.04 C ATOM 431 CG ASN A 31 19.056 7.809 -18.162 1.00 53.34 C ATOM 432 OD1 ASN A 31 17.872 7.217 -18.270 1.00 12.02 O flip ATOM 433 ND2 ASN A 31 19.393 8.755 -18.875 1.00 61.00 N flip ATOM 0 H ASN A 31 19.351 5.635 -19.162 1.00 72.14 H new ATOM 0 HA ASN A 31 21.231 5.518 -16.875 1.00 35.23 H new ATOM 0 HB2 ASN A 31 19.570 7.448 -16.117 1.00 21.04 H new ATOM 0 HB3 ASN A 31 20.942 7.793 -17.152 1.00 21.04 H new ATOM 0 HD21 ASN A 31 20.313 9.180 -18.758 1.00 61.00 H new ATOM 0 HD22 ASN A 31 18.752 9.114 -19.583 1.00 61.00 H new ATOM 440 N LYS A 32 18.490 4.087 -17.177 1.00 12.20 N ATOM 441 CA LYS A 32 17.464 3.266 -16.546 1.00 73.41 C ATOM 442 C LYS A 32 18.076 2.337 -15.502 1.00 72.24 C ATOM 443 O LYS A 32 17.362 1.643 -14.778 1.00 73.14 O ATOM 444 CB LYS A 32 16.719 2.444 -17.601 1.00 11.30 C ATOM 445 CG LYS A 32 15.753 3.264 -18.439 1.00 62.35 C ATOM 446 CD LYS A 32 14.803 4.068 -17.569 1.00 11.42 C ATOM 447 CE LYS A 32 13.519 4.406 -18.310 1.00 54.53 C ATOM 448 NZ LYS A 32 12.438 3.422 -18.026 1.00 23.30 N ATOM 0 H LYS A 32 18.605 3.923 -18.177 1.00 12.20 H new ATOM 0 HA LYS A 32 16.759 3.930 -16.047 1.00 73.41 H new ATOM 0 HB2 LYS A 32 17.446 1.969 -18.260 1.00 11.30 H new ATOM 0 HB3 LYS A 32 16.169 1.645 -17.105 1.00 11.30 H new ATOM 0 HG2 LYS A 32 16.314 3.938 -19.086 1.00 62.35 H new ATOM 0 HG3 LYS A 32 15.181 2.602 -19.088 1.00 62.35 H new ATOM 0 HD2 LYS A 32 14.566 3.502 -16.668 1.00 11.42 H new ATOM 0 HD3 LYS A 32 15.292 4.988 -17.248 1.00 11.42 H new ATOM 0 HE2 LYS A 32 13.186 5.404 -18.023 1.00 54.53 H new ATOM 0 HE3 LYS A 32 13.714 4.431 -19.382 1.00 54.53 H new ATOM 0 HZ1 LYS A 32 11.580 3.688 -18.550 1.00 23.30 H new ATOM 0 HZ2 LYS A 32 12.745 2.474 -18.323 1.00 23.30 H new ATOM 0 HZ3 LYS A 32 12.233 3.416 -17.006 1.00 23.30 H new ATOM 462 N LYS A 33 19.403 2.329 -15.429 1.00 55.51 N ATOM 463 CA LYS A 33 20.112 1.488 -14.472 1.00 53.42 C ATOM 464 C LYS A 33 20.179 2.159 -13.104 1.00 32.23 C ATOM 465 O LYS A 33 19.735 3.295 -12.935 1.00 72.11 O ATOM 466 CB LYS A 33 21.526 1.189 -14.975 1.00 52.01 C ATOM 467 CG LYS A 33 22.344 2.435 -15.266 1.00 24.11 C ATOM 468 CD LYS A 33 23.800 2.251 -14.870 1.00 32.11 C ATOM 469 CE LYS A 33 24.536 3.581 -14.819 1.00 61.21 C ATOM 470 NZ LYS A 33 23.923 4.517 -13.837 1.00 54.32 N ATOM 0 H LYS A 33 20.009 2.896 -16.022 1.00 55.51 H new ATOM 0 HA LYS A 33 19.563 0.552 -14.372 1.00 53.42 H new ATOM 0 HB2 LYS A 33 22.048 0.588 -14.231 1.00 52.01 H new ATOM 0 HB3 LYS A 33 21.460 0.588 -15.882 1.00 52.01 H new ATOM 0 HG2 LYS A 33 22.282 2.672 -16.328 1.00 24.11 H new ATOM 0 HG3 LYS A 33 21.923 3.282 -14.725 1.00 24.11 H new ATOM 0 HD2 LYS A 33 23.855 1.766 -13.895 1.00 32.11 H new ATOM 0 HD3 LYS A 33 24.291 1.589 -15.583 1.00 32.11 H new ATOM 0 HE2 LYS A 33 25.579 3.409 -14.554 1.00 61.21 H new ATOM 0 HE3 LYS A 33 24.530 4.038 -15.809 1.00 61.21 H new ATOM 0 HZ1 LYS A 33 24.638 5.200 -13.515 1.00 54.32 H new ATOM 0 HZ2 LYS A 33 23.136 5.027 -14.288 1.00 54.32 H new ATOM 0 HZ3 LYS A 33 23.565 3.979 -13.022 1.00 54.32 H new ATOM 484 N CYS A 34 20.738 1.449 -12.129 1.00 53.21 N ATOM 485 CA CYS A 34 20.864 1.975 -10.775 1.00 42.34 C ATOM 486 C CYS A 34 22.314 2.339 -10.466 1.00 73.33 C ATOM 487 O CYS A 34 23.241 1.826 -11.092 1.00 65.34 O ATOM 488 CB CYS A 34 20.356 0.952 -9.758 1.00 74.34 C ATOM 489 SG CYS A 34 18.634 1.223 -9.228 1.00 2.14 S ATOM 0 H CYS A 34 21.111 0.508 -12.252 1.00 53.21 H new ATOM 0 HA CYS A 34 20.258 2.878 -10.705 1.00 42.34 H new ATOM 0 HB2 CYS A 34 20.439 -0.046 -10.189 1.00 74.34 H new ATOM 0 HB3 CYS A 34 21.003 0.975 -8.881 1.00 74.34 H new ATOM 494 N LYS A 35 22.501 3.227 -9.496 1.00 41.02 N ATOM 495 CA LYS A 35 23.836 3.659 -9.101 1.00 44.33 C ATOM 496 C LYS A 35 24.114 3.307 -7.643 1.00 75.33 C ATOM 497 O LYS A 35 25.259 3.342 -7.193 1.00 54.21 O ATOM 498 CB LYS A 35 23.989 5.168 -9.310 1.00 63.42 C ATOM 499 CG LYS A 35 24.662 5.535 -10.621 1.00 63.14 C ATOM 500 CD LYS A 35 26.092 5.999 -10.403 1.00 45.40 C ATOM 501 CE LYS A 35 26.851 6.105 -11.717 1.00 60.22 C ATOM 502 NZ LYS A 35 28.326 6.077 -11.510 1.00 55.42 N ATOM 0 H LYS A 35 21.744 3.662 -8.968 1.00 41.02 H new ATOM 0 HA LYS A 35 24.559 3.136 -9.727 1.00 44.33 H new ATOM 0 HB2 LYS A 35 23.004 5.633 -9.274 1.00 63.42 H new ATOM 0 HB3 LYS A 35 24.568 5.584 -8.485 1.00 63.42 H new ATOM 0 HG2 LYS A 35 24.656 4.673 -11.288 1.00 63.14 H new ATOM 0 HG3 LYS A 35 24.094 6.324 -11.114 1.00 63.14 H new ATOM 0 HD2 LYS A 35 26.089 6.968 -9.904 1.00 45.40 H new ATOM 0 HD3 LYS A 35 26.605 5.301 -9.741 1.00 45.40 H new ATOM 0 HE2 LYS A 35 26.561 5.283 -12.371 1.00 60.22 H new ATOM 0 HE3 LYS A 35 26.573 7.029 -12.223 1.00 60.22 H new ATOM 0 HZ1 LYS A 35 28.807 6.151 -12.429 1.00 55.42 H new ATOM 0 HZ2 LYS A 35 28.607 6.876 -10.906 1.00 55.42 H new ATOM 0 HZ3 LYS A 35 28.595 5.184 -11.050 1.00 55.42 H new ATOM 516 N SER A 36 23.058 2.965 -6.911 1.00 2.31 N ATOM 517 CA SER A 36 23.188 2.608 -5.503 1.00 40.30 C ATOM 518 C SER A 36 22.494 1.281 -5.213 1.00 24.20 C ATOM 519 O SER A 36 21.322 1.096 -5.540 1.00 31.01 O ATOM 520 CB SER A 36 22.598 3.709 -4.619 1.00 74.04 C ATOM 521 OG SER A 36 23.614 4.389 -3.904 1.00 24.44 O ATOM 0 H SER A 36 22.104 2.928 -7.269 1.00 2.31 H new ATOM 0 HA SER A 36 24.249 2.500 -5.277 1.00 40.30 H new ATOM 0 HB2 SER A 36 22.046 4.418 -5.236 1.00 74.04 H new ATOM 0 HB3 SER A 36 21.885 3.274 -3.919 1.00 74.04 H new ATOM 0 HG SER A 36 23.211 5.088 -3.348 1.00 24.44 H new ATOM 527 N ASP A 37 23.227 0.360 -4.597 1.00 65.24 N ATOM 528 CA ASP A 37 22.684 -0.951 -4.261 1.00 60.15 C ATOM 529 C ASP A 37 21.529 -0.824 -3.273 1.00 5.44 C ATOM 530 O ASP A 37 20.615 -1.647 -3.262 1.00 33.42 O ATOM 531 CB ASP A 37 23.778 -1.845 -3.675 1.00 74.32 C ATOM 532 CG ASP A 37 24.312 -1.319 -2.358 1.00 13.52 C ATOM 533 OD1 ASP A 37 24.754 -0.151 -2.321 1.00 10.03 O ATOM 534 OD2 ASP A 37 24.287 -2.073 -1.364 1.00 33.54 O ATOM 0 H ASP A 37 24.199 0.497 -4.320 1.00 65.24 H new ATOM 0 HA ASP A 37 22.306 -1.406 -5.177 1.00 60.15 H new ATOM 0 HB2 ASP A 37 23.382 -2.850 -3.528 1.00 74.32 H new ATOM 0 HB3 ASP A 37 24.597 -1.927 -4.389 1.00 74.32 H new ATOM 539 N ARG A 38 21.580 0.213 -2.443 1.00 14.32 N ATOM 540 CA ARG A 38 20.539 0.447 -1.449 1.00 2.14 C ATOM 541 C ARG A 38 19.336 1.146 -2.075 1.00 32.32 C ATOM 542 O ARG A 38 18.245 1.156 -1.504 1.00 55.43 O ATOM 543 CB ARG A 38 21.087 1.288 -0.294 1.00 40.43 C ATOM 544 CG ARG A 38 22.295 0.670 0.391 1.00 73.23 C ATOM 545 CD ARG A 38 23.584 1.364 -0.019 1.00 11.42 C ATOM 546 NE ARG A 38 23.791 2.611 0.714 1.00 31.51 N ATOM 547 CZ ARG A 38 24.191 2.661 1.980 1.00 72.02 C ATOM 548 NH1 ARG A 38 24.426 1.541 2.649 1.00 31.03 N ATOM 549 NH2 ARG A 38 24.357 3.834 2.578 1.00 33.43 N ATOM 0 H ARG A 38 22.330 0.904 -2.439 1.00 14.32 H new ATOM 0 HA ARG A 38 20.215 -0.520 -1.064 1.00 2.14 H new ATOM 0 HB2 ARG A 38 21.359 2.274 -0.671 1.00 40.43 H new ATOM 0 HB3 ARG A 38 20.298 1.435 0.443 1.00 40.43 H new ATOM 0 HG2 ARG A 38 22.174 0.735 1.472 1.00 73.23 H new ATOM 0 HG3 ARG A 38 22.355 -0.389 0.140 1.00 73.23 H new ATOM 0 HD2 ARG A 38 24.427 0.696 0.157 1.00 11.42 H new ATOM 0 HD3 ARG A 38 23.559 1.572 -1.089 1.00 11.42 H new ATOM 0 HE ARG A 38 23.619 3.491 0.227 1.00 31.51 H new ATOM 0 HH11 ARG A 38 24.300 0.638 2.192 1.00 31.03 H new ATOM 0 HH12 ARG A 38 24.733 1.582 3.621 1.00 31.03 H new ATOM 0 HH21 ARG A 38 24.177 4.698 2.066 1.00 33.43 H new ATOM 0 HH22 ARG A 38 24.664 3.872 3.550 1.00 33.43 H new ATOM 563 N HIS A 39 19.543 1.729 -3.251 1.00 73.14 N ATOM 564 CA HIS A 39 18.475 2.430 -3.955 1.00 72.14 C ATOM 565 C HIS A 39 17.240 1.544 -4.090 1.00 11.21 C ATOM 566 O HIS A 39 17.328 0.320 -3.994 1.00 62.45 O ATOM 567 CB HIS A 39 18.952 2.873 -5.339 1.00 23.32 C ATOM 568 CG HIS A 39 18.402 4.198 -5.767 1.00 14.24 C ATOM 569 ND1 HIS A 39 17.161 4.551 -6.176 1.00 14.12 N flip ATOM 570 CD2 HIS A 39 19.159 5.350 -5.807 1.00 34.11 C flip ATOM 571 CE1 HIS A 39 17.190 5.896 -6.452 1.00 14.33 C flip ATOM 572 NE2 HIS A 39 18.407 6.354 -6.221 1.00 33.30 N flip ATOM 0 H HIS A 39 20.440 1.730 -3.737 1.00 73.14 H new ATOM 0 HA HIS A 39 18.207 3.311 -3.372 1.00 72.14 H new ATOM 0 HB2 HIS A 39 20.041 2.924 -5.340 1.00 23.32 H new ATOM 0 HB3 HIS A 39 18.668 2.117 -6.071 1.00 23.32 H new ATOM 0 HD1 HIS A 39 16.354 3.933 -6.263 1.00 14.12 H new ATOM 0 HD2 HIS A 39 20.203 5.420 -5.541 1.00 34.11 H new ATOM 0 HE1 HIS A 39 16.354 6.484 -6.801 1.00 14.33 H new ATOM 580 N HIS A 40 16.089 2.171 -4.311 1.00 51.32 N ATOM 581 CA HIS A 40 14.836 1.440 -4.458 1.00 73.35 C ATOM 582 C HIS A 40 14.380 1.430 -5.915 1.00 24.43 C ATOM 583 O HIS A 40 14.737 2.314 -6.694 1.00 21.03 O ATOM 584 CB HIS A 40 13.751 2.061 -3.577 1.00 65.23 C ATOM 585 CG HIS A 40 13.189 3.335 -4.128 1.00 61.01 C ATOM 586 ND1 HIS A 40 13.789 4.358 -4.780 1.00 42.43 N flip ATOM 587 CD2 HIS A 40 11.855 3.671 -4.034 1.00 53.25 C flip ATOM 588 CE1 HIS A 40 12.816 5.284 -5.067 1.00 22.43 C flip ATOM 589 NE2 HIS A 40 11.658 4.846 -4.607 1.00 51.11 N flip ATOM 0 H HIS A 40 15.998 3.184 -4.392 1.00 51.32 H new ATOM 0 HA HIS A 40 15.006 0.411 -4.141 1.00 73.35 H new ATOM 0 HB2 HIS A 40 12.942 1.342 -3.450 1.00 65.23 H new ATOM 0 HB3 HIS A 40 14.165 2.254 -2.587 1.00 65.23 H new ATOM 0 HD2 HIS A 40 11.091 3.069 -3.566 1.00 53.25 H new ATOM 0 HE1 HIS A 40 12.972 6.219 -5.585 1.00 22.43 H new ATOM 0 HE2 HIS A 40 10.764 5.332 -4.681 1.00 51.11 H new ATOM 597 N CYS A 41 13.591 0.423 -6.276 1.00 3.31 N ATOM 598 CA CYS A 41 13.088 0.297 -7.638 1.00 70.42 C ATOM 599 C CYS A 41 11.568 0.167 -7.646 1.00 55.35 C ATOM 600 O CYS A 41 10.945 -0.013 -6.601 1.00 12.44 O ATOM 601 CB CYS A 41 13.718 -0.916 -8.326 1.00 73.31 C ATOM 602 SG CYS A 41 12.642 -2.386 -8.373 1.00 24.13 S ATOM 0 H CYS A 41 13.287 -0.317 -5.644 1.00 3.31 H new ATOM 0 HA CYS A 41 13.361 1.199 -8.185 1.00 70.42 H new ATOM 0 HB2 CYS A 41 13.987 -0.643 -9.346 1.00 73.31 H new ATOM 0 HB3 CYS A 41 14.644 -1.173 -7.811 1.00 73.31 H new ATOM 607 N GLU A 42 10.978 0.260 -8.834 1.00 54.12 N ATOM 608 CA GLU A 42 9.530 0.154 -8.978 1.00 45.10 C ATOM 609 C GLU A 42 9.164 -0.869 -10.050 1.00 13.35 C ATOM 610 O GLU A 42 9.823 -0.962 -11.085 1.00 72.33 O ATOM 611 CB GLU A 42 8.929 1.516 -9.331 1.00 5.33 C ATOM 612 CG GLU A 42 9.081 2.552 -8.229 1.00 44.15 C ATOM 613 CD GLU A 42 7.948 2.504 -7.223 1.00 42.21 C ATOM 614 OE1 GLU A 42 7.874 1.518 -6.461 1.00 31.41 O ATOM 615 OE2 GLU A 42 7.136 3.452 -7.198 1.00 11.23 O ATOM 0 H GLU A 42 11.480 0.408 -9.710 1.00 54.12 H new ATOM 0 HA GLU A 42 9.119 -0.180 -8.025 1.00 45.10 H new ATOM 0 HB2 GLU A 42 9.405 1.890 -10.238 1.00 5.33 H new ATOM 0 HB3 GLU A 42 7.870 1.389 -9.556 1.00 5.33 H new ATOM 0 HG2 GLU A 42 10.027 2.391 -7.713 1.00 44.15 H new ATOM 0 HG3 GLU A 42 9.125 3.546 -8.674 1.00 44.15 H new ATOM 622 N TYR A 43 8.109 -1.633 -9.792 1.00 74.52 N ATOM 623 CA TYR A 43 7.655 -2.652 -10.732 1.00 42.32 C ATOM 624 C TYR A 43 6.136 -2.629 -10.869 1.00 32.22 C ATOM 625 O TYR A 43 5.411 -2.777 -9.885 1.00 14.00 O ATOM 626 CB TYR A 43 8.117 -4.037 -10.278 1.00 21.23 C ATOM 627 CG TYR A 43 7.447 -5.172 -11.019 1.00 20.23 C ATOM 628 CD1 TYR A 43 6.249 -5.711 -10.567 1.00 32.35 C ATOM 629 CD2 TYR A 43 8.012 -5.706 -12.170 1.00 63.01 C ATOM 630 CE1 TYR A 43 5.633 -6.749 -11.240 1.00 2.22 C ATOM 631 CE2 TYR A 43 7.403 -6.742 -12.851 1.00 20.44 C ATOM 632 CZ TYR A 43 6.214 -7.260 -12.381 1.00 71.55 C ATOM 633 OH TYR A 43 5.605 -8.294 -13.056 1.00 14.23 O ATOM 0 H TYR A 43 7.552 -1.567 -8.940 1.00 74.52 H new ATOM 0 HA TYR A 43 8.092 -2.432 -11.706 1.00 42.32 H new ATOM 0 HB2 TYR A 43 9.196 -4.113 -10.413 1.00 21.23 H new ATOM 0 HB3 TYR A 43 7.921 -4.145 -9.211 1.00 21.23 H new ATOM 0 HD1 TYR A 43 5.791 -5.312 -9.674 1.00 32.35 H new ATOM 0 HD2 TYR A 43 8.944 -5.304 -12.539 1.00 63.01 H new ATOM 0 HE1 TYR A 43 4.702 -7.157 -10.874 1.00 2.22 H new ATOM 0 HE2 TYR A 43 7.855 -7.144 -13.746 1.00 20.44 H new ATOM 0 HH TYR A 43 6.143 -8.536 -13.839 1.00 14.23 H new ATOM 643 N ASP A 44 5.662 -2.444 -12.096 1.00 14.22 N ATOM 644 CA ASP A 44 4.229 -2.404 -12.364 1.00 14.54 C ATOM 645 C ASP A 44 3.670 -3.811 -12.545 1.00 31.41 C ATOM 646 O ASP A 44 3.851 -4.430 -13.593 1.00 32.52 O ATOM 647 CB ASP A 44 3.945 -1.564 -13.610 1.00 74.23 C ATOM 648 CG ASP A 44 4.794 -0.310 -13.669 1.00 53.44 C ATOM 649 OD1 ASP A 44 5.155 0.214 -12.594 1.00 71.04 O ATOM 650 OD2 ASP A 44 5.098 0.148 -14.791 1.00 13.25 O ATOM 0 H ASP A 44 6.249 -2.319 -12.921 1.00 14.22 H new ATOM 0 HA ASP A 44 3.737 -1.945 -11.506 1.00 14.54 H new ATOM 0 HB2 ASP A 44 4.129 -2.166 -14.500 1.00 74.23 H new ATOM 0 HB3 ASP A 44 2.891 -1.287 -13.625 1.00 74.23 H new ATOM 655 N GLU A 45 2.991 -4.310 -11.516 1.00 65.53 N ATOM 656 CA GLU A 45 2.408 -5.646 -11.563 1.00 24.25 C ATOM 657 C GLU A 45 1.288 -5.715 -12.597 1.00 24.54 C ATOM 658 O GLU A 45 1.072 -6.752 -13.225 1.00 73.12 O ATOM 659 CB GLU A 45 1.871 -6.040 -10.185 1.00 71.12 C ATOM 660 CG GLU A 45 2.844 -5.767 -9.051 1.00 1.51 C ATOM 661 CD GLU A 45 2.352 -4.687 -8.107 1.00 54.53 C ATOM 662 OE1 GLU A 45 1.930 -3.618 -8.598 1.00 33.30 O ATOM 663 OE2 GLU A 45 2.388 -4.909 -6.879 1.00 42.02 O ATOM 0 H GLU A 45 2.831 -3.810 -10.641 1.00 65.53 H new ATOM 0 HA GLU A 45 3.191 -6.347 -11.854 1.00 24.25 H new ATOM 0 HB2 GLU A 45 0.945 -5.497 -9.996 1.00 71.12 H new ATOM 0 HB3 GLU A 45 1.622 -7.101 -10.191 1.00 71.12 H new ATOM 0 HG2 GLU A 45 3.009 -6.687 -8.490 1.00 1.51 H new ATOM 0 HG3 GLU A 45 3.807 -5.470 -9.467 1.00 1.51 H new ATOM 670 N HIS A 46 0.579 -4.604 -12.767 1.00 71.33 N ATOM 671 CA HIS A 46 -0.519 -4.538 -13.725 1.00 33.01 C ATOM 672 C HIS A 46 0.006 -4.312 -15.139 1.00 62.44 C ATOM 673 O HIS A 46 -0.676 -4.610 -16.121 1.00 4.22 O ATOM 674 CB HIS A 46 -1.489 -3.419 -13.344 1.00 50.01 C ATOM 675 CG HIS A 46 -0.931 -2.045 -13.554 1.00 25.21 C ATOM 676 ND1 HIS A 46 0.327 -1.568 -13.400 1.00 14.03 N flip ATOM 677 CD2 HIS A 46 -1.696 -0.977 -13.971 1.00 53.32 C flip ATOM 678 CE1 HIS A 46 0.298 -0.234 -13.725 1.00 71.21 C flip ATOM 679 NE2 HIS A 46 -0.934 0.098 -14.066 1.00 1.31 N flip ATOM 0 H HIS A 46 0.745 -3.738 -12.255 1.00 71.33 H new ATOM 0 HA HIS A 46 -1.047 -5.491 -13.701 1.00 33.01 H new ATOM 0 HB2 HIS A 46 -2.402 -3.525 -13.931 1.00 50.01 H new ATOM 0 HB3 HIS A 46 -1.768 -3.533 -12.297 1.00 50.01 H new ATOM 0 HD2 HIS A 46 -2.754 -1.013 -14.187 1.00 53.32 H new ATOM 0 HE1 HIS A 46 1.145 0.435 -13.705 1.00 71.21 H new ATOM 0 HE2 HIS A 46 -1.244 1.026 -14.354 1.00 1.31 H new ATOM 687 N HIS A 47 1.222 -3.784 -15.237 1.00 22.34 N ATOM 688 CA HIS A 47 1.839 -3.519 -16.531 1.00 40.34 C ATOM 689 C HIS A 47 2.838 -4.614 -16.892 1.00 44.31 C ATOM 690 O HIS A 47 3.407 -4.615 -17.984 1.00 72.22 O ATOM 691 CB HIS A 47 2.538 -2.159 -16.518 1.00 13.32 C ATOM 692 CG HIS A 47 2.190 -1.295 -17.691 1.00 12.24 C ATOM 693 ND1 HIS A 47 2.701 -1.500 -18.955 1.00 31.23 N ATOM 694 CD2 HIS A 47 1.375 -0.218 -17.786 1.00 72.34 C ATOM 695 CE1 HIS A 47 2.217 -0.587 -19.777 1.00 11.51 C ATOM 696 NE2 HIS A 47 1.409 0.203 -19.093 1.00 0.42 N ATOM 0 H HIS A 47 1.799 -3.531 -14.435 1.00 22.34 H new ATOM 0 HA HIS A 47 1.052 -3.507 -17.285 1.00 40.34 H new ATOM 0 HB2 HIS A 47 2.275 -1.634 -15.600 1.00 13.32 H new ATOM 0 HB3 HIS A 47 3.617 -2.314 -16.499 1.00 13.32 H new ATOM 0 HD2 HIS A 47 0.805 0.227 -16.984 1.00 72.34 H new ATOM 0 HE1 HIS A 47 2.443 -0.501 -20.830 1.00 11.51 H new ATOM 0 HE2 HIS A 47 0.894 0.997 -19.474 1.00 0.42 H new ATOM 704 N LYS A 48 3.049 -5.544 -15.967 1.00 12.11 N ATOM 705 CA LYS A 48 3.979 -6.645 -16.186 1.00 71.23 C ATOM 706 C LYS A 48 5.327 -6.129 -16.680 1.00 13.00 C ATOM 707 O LYS A 48 5.942 -6.722 -17.566 1.00 40.23 O ATOM 708 CB LYS A 48 3.399 -7.636 -17.198 1.00 33.10 C ATOM 709 CG LYS A 48 1.906 -7.866 -17.037 1.00 52.51 C ATOM 710 CD LYS A 48 1.578 -8.480 -15.687 1.00 25.24 C ATOM 711 CE LYS A 48 0.093 -8.382 -15.375 1.00 70.30 C ATOM 712 NZ LYS A 48 -0.743 -8.928 -16.480 1.00 63.40 N ATOM 0 H LYS A 48 2.588 -5.557 -15.057 1.00 12.11 H new ATOM 0 HA LYS A 48 4.131 -7.154 -15.234 1.00 71.23 H new ATOM 0 HB2 LYS A 48 3.595 -7.270 -18.206 1.00 33.10 H new ATOM 0 HB3 LYS A 48 3.918 -8.589 -17.099 1.00 33.10 H new ATOM 0 HG2 LYS A 48 1.378 -6.919 -17.145 1.00 52.51 H new ATOM 0 HG3 LYS A 48 1.550 -8.522 -17.832 1.00 52.51 H new ATOM 0 HD2 LYS A 48 1.884 -9.526 -15.678 1.00 25.24 H new ATOM 0 HD3 LYS A 48 2.148 -7.974 -14.908 1.00 25.24 H new ATOM 0 HE2 LYS A 48 -0.121 -8.925 -14.455 1.00 70.30 H new ATOM 0 HE3 LYS A 48 -0.173 -7.340 -15.199 1.00 70.30 H new ATOM 0 HZ1 LYS A 48 -1.718 -9.064 -16.143 1.00 63.40 H new ATOM 0 HZ2 LYS A 48 -0.742 -8.261 -17.278 1.00 63.40 H new ATOM 0 HZ3 LYS A 48 -0.354 -9.841 -16.791 1.00 63.40 H new ATOM 726 N ARG A 49 5.780 -5.023 -16.100 1.00 10.42 N ATOM 727 CA ARG A 49 7.055 -4.427 -16.481 1.00 61.41 C ATOM 728 C ARG A 49 7.865 -4.040 -15.247 1.00 53.21 C ATOM 729 O ARG A 49 7.305 -3.753 -14.189 1.00 34.21 O ATOM 730 CB ARG A 49 6.825 -3.197 -17.361 1.00 23.04 C ATOM 731 CG ARG A 49 6.324 -1.985 -16.593 1.00 52.20 C ATOM 732 CD ARG A 49 5.691 -0.960 -17.522 1.00 22.15 C ATOM 733 NE ARG A 49 6.510 0.242 -17.649 1.00 42.31 N ATOM 734 CZ ARG A 49 6.354 1.139 -18.617 1.00 32.23 C ATOM 735 NH1 ARG A 49 5.414 0.970 -19.536 1.00 74.42 N ATOM 736 NH2 ARG A 49 7.138 2.208 -18.666 1.00 25.23 N ATOM 0 H ARG A 49 5.283 -4.521 -15.364 1.00 10.42 H new ATOM 0 HA ARG A 49 7.619 -5.169 -17.046 1.00 61.41 H new ATOM 0 HB2 ARG A 49 7.758 -2.939 -17.862 1.00 23.04 H new ATOM 0 HB3 ARG A 49 6.104 -3.447 -18.139 1.00 23.04 H new ATOM 0 HG2 ARG A 49 5.595 -2.301 -15.847 1.00 52.20 H new ATOM 0 HG3 ARG A 49 7.153 -1.526 -16.054 1.00 52.20 H new ATOM 0 HD2 ARG A 49 5.544 -1.405 -18.506 1.00 22.15 H new ATOM 0 HD3 ARG A 49 4.705 -0.689 -17.145 1.00 22.15 H new ATOM 0 HE ARG A 49 7.242 0.402 -16.957 1.00 42.31 H new ATOM 0 HH11 ARG A 49 4.808 0.150 -19.501 1.00 74.42 H new ATOM 0 HH12 ARG A 49 5.296 1.660 -20.278 1.00 74.42 H new ATOM 0 HH21 ARG A 49 7.862 2.342 -17.960 1.00 25.23 H new ATOM 0 HH22 ARG A 49 7.017 2.896 -19.410 1.00 25.23 H new ATOM 750 N VAL A 50 9.186 -4.034 -15.391 1.00 2.24 N ATOM 751 CA VAL A 50 10.073 -3.681 -14.288 1.00 63.15 C ATOM 752 C VAL A 50 10.746 -2.335 -14.534 1.00 25.40 C ATOM 753 O VAL A 50 11.158 -2.030 -15.654 1.00 34.54 O ATOM 754 CB VAL A 50 11.158 -4.754 -14.075 1.00 54.14 C ATOM 755 CG1 VAL A 50 11.595 -4.790 -12.619 1.00 12.51 C ATOM 756 CG2 VAL A 50 10.653 -6.117 -14.522 1.00 74.45 C ATOM 0 H VAL A 50 9.666 -4.269 -16.260 1.00 2.24 H new ATOM 0 HA VAL A 50 9.455 -3.617 -13.392 1.00 63.15 H new ATOM 0 HB VAL A 50 12.025 -4.495 -14.683 1.00 54.14 H new ATOM 0 HG11 VAL A 50 12.362 -5.554 -12.488 1.00 12.51 H new ATOM 0 HG12 VAL A 50 11.999 -3.818 -12.336 1.00 12.51 H new ATOM 0 HG13 VAL A 50 10.738 -5.024 -11.988 1.00 12.51 H new ATOM 0 HG21 VAL A 50 11.432 -6.863 -14.365 1.00 74.45 H new ATOM 0 HG22 VAL A 50 9.770 -6.386 -13.942 1.00 74.45 H new ATOM 0 HG23 VAL A 50 10.394 -6.080 -15.580 1.00 74.45 H new ATOM 766 N ASP A 51 10.856 -1.534 -13.480 1.00 62.21 N ATOM 767 CA ASP A 51 11.481 -0.221 -13.580 1.00 45.41 C ATOM 768 C ASP A 51 12.495 -0.014 -12.459 1.00 34.15 C ATOM 769 O ASP A 51 12.298 -0.481 -11.336 1.00 51.40 O ATOM 770 CB ASP A 51 10.419 0.879 -13.533 1.00 71.51 C ATOM 771 CG ASP A 51 9.272 0.616 -14.489 1.00 13.02 C ATOM 772 OD1 ASP A 51 8.187 0.214 -14.018 1.00 71.11 O ATOM 773 OD2 ASP A 51 9.458 0.814 -15.707 1.00 64.45 O ATOM 0 H ASP A 51 10.520 -1.771 -12.547 1.00 62.21 H new ATOM 0 HA ASP A 51 12.005 -0.168 -14.534 1.00 45.41 H new ATOM 0 HB2 ASP A 51 10.031 0.962 -12.518 1.00 71.51 H new ATOM 0 HB3 ASP A 51 10.880 1.836 -13.777 1.00 71.51 H new ATOM 778 N CYS A 52 13.580 0.687 -12.770 1.00 33.11 N ATOM 779 CA CYS A 52 14.625 0.954 -11.790 1.00 3.42 C ATOM 780 C CYS A 52 14.840 2.456 -11.620 1.00 23.42 C ATOM 781 O CYS A 52 14.023 3.263 -12.060 1.00 72.14 O ATOM 782 CB CYS A 52 15.934 0.285 -12.214 1.00 2.31 C ATOM 783 SG CYS A 52 16.068 -1.464 -11.724 1.00 73.22 S ATOM 0 H CYS A 52 13.758 1.081 -13.694 1.00 33.11 H new ATOM 0 HA CYS A 52 14.306 0.540 -10.834 1.00 3.42 H new ATOM 0 HB2 CYS A 52 16.032 0.356 -13.297 1.00 2.31 H new ATOM 0 HB3 CYS A 52 16.768 0.837 -11.782 1.00 2.31 H new ATOM 788 N GLN A 53 15.946 2.820 -10.978 1.00 52.43 N ATOM 789 CA GLN A 53 16.268 4.224 -10.750 1.00 12.10 C ATOM 790 C GLN A 53 16.513 4.948 -12.070 1.00 11.03 C ATOM 791 O GLN A 53 17.533 4.737 -12.726 1.00 42.04 O ATOM 792 CB GLN A 53 17.499 4.347 -9.851 1.00 23.21 C ATOM 793 CG GLN A 53 17.978 5.778 -9.668 1.00 25.24 C ATOM 794 CD GLN A 53 18.815 6.267 -10.833 1.00 52.15 C ATOM 795 OE1 GLN A 53 19.918 5.579 -11.101 1.00 2.31 O flip ATOM 796 NE2 GLN A 53 18.473 7.253 -11.487 1.00 24.41 N flip ATOM 0 H GLN A 53 16.633 2.163 -10.607 1.00 52.43 H new ATOM 0 HA GLN A 53 15.417 4.690 -10.254 1.00 12.10 H new ATOM 0 HB2 GLN A 53 17.269 3.922 -8.874 1.00 23.21 H new ATOM 0 HB3 GLN A 53 18.309 3.753 -10.275 1.00 23.21 H new ATOM 0 HG2 GLN A 53 17.115 6.433 -9.545 1.00 25.24 H new ATOM 0 HG3 GLN A 53 18.563 5.847 -8.751 1.00 25.24 H new ATOM 0 HE21 GLN A 53 17.617 7.753 -11.246 1.00 24.41 H new ATOM 0 HE22 GLN A 53 19.046 7.570 -12.269 1.00 24.41 H new ATOM 805 N THR A 54 15.570 5.803 -12.454 1.00 42.20 N ATOM 806 CA THR A 54 15.683 6.557 -13.696 1.00 52.30 C ATOM 807 C THR A 54 15.551 8.055 -13.444 1.00 25.03 C ATOM 808 O THR A 54 14.900 8.494 -12.496 1.00 52.51 O ATOM 809 CB THR A 54 14.612 6.124 -14.715 1.00 42.23 C ATOM 810 OG1 THR A 54 14.262 7.229 -15.557 1.00 35.54 O ATOM 811 CG2 THR A 54 13.370 5.605 -14.008 1.00 31.25 C ATOM 0 H THR A 54 14.720 5.990 -11.923 1.00 42.20 H new ATOM 0 HA THR A 54 16.671 6.346 -14.105 1.00 52.30 H new ATOM 0 HB THR A 54 15.026 5.320 -15.324 1.00 42.23 H new ATOM 0 HG1 THR A 54 13.582 6.945 -16.203 1.00 35.54 H new ATOM 0 HG21 THR A 54 12.628 5.305 -14.748 1.00 31.25 H new ATOM 0 HG22 THR A 54 13.635 4.746 -13.391 1.00 31.25 H new ATOM 0 HG23 THR A 54 12.956 6.391 -13.377 1.00 31.25 H new ATOM 819 N PRO A 55 16.184 8.860 -14.311 1.00 33.42 N ATOM 820 CA PRO A 55 16.151 10.321 -14.203 1.00 11.21 C ATOM 821 C PRO A 55 14.775 10.895 -14.522 1.00 51.35 C ATOM 822 O PRO A 55 14.159 10.536 -15.526 1.00 31.00 O ATOM 823 CB PRO A 55 17.176 10.777 -15.245 1.00 35.12 C ATOM 824 CG PRO A 55 17.222 9.669 -16.240 1.00 1.20 C ATOM 825 CD PRO A 55 16.979 8.405 -15.464 1.00 32.43 C ATOM 0 HA PRO A 55 16.372 10.660 -13.191 1.00 11.21 H new ATOM 0 HB2 PRO A 55 16.876 11.716 -15.711 1.00 35.12 H new ATOM 0 HB3 PRO A 55 18.153 10.944 -14.792 1.00 35.12 H new ATOM 0 HG2 PRO A 55 16.464 9.805 -17.011 1.00 1.20 H new ATOM 0 HG3 PRO A 55 18.188 9.638 -16.745 1.00 1.20 H new ATOM 0 HD2 PRO A 55 16.440 7.667 -16.057 1.00 32.43 H new ATOM 0 HD3 PRO A 55 17.914 7.941 -15.150 1.00 32.43 H new ATOM 833 N VAL A 56 14.298 11.790 -13.663 1.00 12.01 N ATOM 834 CA VAL A 56 12.995 12.415 -13.855 1.00 13.43 C ATOM 835 C VAL A 56 13.005 13.864 -13.380 1.00 42.12 C ATOM 836 O VAL A 56 12.467 14.750 -14.045 1.00 22.33 O ATOM 837 CB VAL A 56 11.889 11.649 -13.105 1.00 54.12 C ATOM 838 CG1 VAL A 56 12.003 11.877 -11.606 1.00 22.04 C ATOM 839 CG2 VAL A 56 10.516 12.064 -13.612 1.00 51.35 C ATOM 0 H VAL A 56 14.795 12.099 -12.827 1.00 12.01 H new ATOM 0 HA VAL A 56 12.785 12.387 -14.924 1.00 13.43 H new ATOM 0 HB VAL A 56 12.016 10.584 -13.297 1.00 54.12 H new ATOM 0 HG11 VAL A 56 11.213 11.328 -11.093 1.00 22.04 H new ATOM 0 HG12 VAL A 56 12.974 11.526 -11.257 1.00 22.04 H new ATOM 0 HG13 VAL A 56 11.903 12.941 -11.391 1.00 22.04 H new ATOM 0 HG21 VAL A 56 9.747 11.513 -13.071 1.00 51.35 H new ATOM 0 HG22 VAL A 56 10.377 13.133 -13.452 1.00 51.35 H new ATOM 0 HG23 VAL A 56 10.439 11.844 -14.677 1.00 51.35 H new TER 849 VAL A 56