USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=17 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 36 SER OG : rot 118:sc= 0.863 USER MOD Set 1.2: A 39 HIS : no HD1:sc= -0.131 K(o=0.73,f=-3.8!) USER MOD Set 1.3: A 40 HIS :FLIP no HD1:sc=0.000137 F(o=-0.2,f=0.73) USER MOD Set 2.1: A 32 LYS NZ :NH3+ 156:sc= 0.0321 (180deg=-0.522) USER MOD Set 2.2: A 54 THR OG1 : rot -130:sc= -0.828 USER MOD Set 3.1: A 11 ASN : amide:sc= -2.25 K(o=-2.1,f=-4!) USER MOD Set 3.2: A 28 SER OG : rot 35:sc= 0.157 USER MOD Single : A 1 LYS N :NH3+ -179:sc= -1.64 (180deg=-1.69) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 160:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc=-0.00692 X(o=-0.0069,f=0) USER MOD Single : A 12 THR OG1 : rot -74:sc= 1.02 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 122:sc= 1.47 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.27 K(o=-1.3,f=-5!) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.0196 F(o=-0.6,f=-0.02) USER MOD Single : A 25 ASN : amide:sc= -0.37 X(o=-0.37,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.299 F(o=-1,f=-0.3) USER MOD Single : A 33 LYS NZ :NH3+ 163:sc= -0.025 (180deg=-0.282) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.963 F(o=-2.4,f=-0.96) USER MOD Single : A 47 HIS : no HD1:sc= -0.528 K(o=-0.53,f=-2.4!) USER MOD Single : A 48 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.111) USER MOD Single : A 53 GLN :FLIP amide:sc= -2.95! C(o=-3.6!,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.279 0.844 -1.353 1.00 30.44 N ATOM 2 CA LYS A 1 1.796 -0.499 -1.053 1.00 21.15 C ATOM 3 C LYS A 1 2.957 -1.483 -0.946 1.00 35.33 C ATOM 4 O LYS A 1 3.166 -2.100 0.099 1.00 4.11 O ATOM 5 CB LYS A 1 0.817 -0.964 -2.132 1.00 73.34 C ATOM 6 CG LYS A 1 -0.266 0.052 -2.450 1.00 51.43 C ATOM 7 CD LYS A 1 -0.158 0.554 -3.881 1.00 24.34 C ATOM 8 CE LYS A 1 0.821 1.713 -3.992 1.00 72.12 C ATOM 9 NZ LYS A 1 0.736 2.385 -5.318 1.00 74.14 N ATOM 0 H1 LYS A 1 1.473 1.499 -1.404 1.00 30.44 H new ATOM 0 H2 LYS A 1 2.930 1.154 -0.604 1.00 30.44 H new ATOM 0 H3 LYS A 1 2.778 0.838 -2.265 1.00 30.44 H new ATOM 0 HA LYS A 1 1.280 -0.467 -0.093 1.00 21.15 H new ATOM 0 HB2 LYS A 1 1.373 -1.187 -3.043 1.00 73.34 H new ATOM 0 HB3 LYS A 1 0.348 -1.893 -1.809 1.00 73.34 H new ATOM 0 HG2 LYS A 1 -1.246 -0.399 -2.295 1.00 51.43 H new ATOM 0 HG3 LYS A 1 -0.190 0.894 -1.762 1.00 51.43 H new ATOM 0 HD2 LYS A 1 0.165 -0.260 -4.530 1.00 24.34 H new ATOM 0 HD3 LYS A 1 -1.140 0.871 -4.232 1.00 24.34 H new ATOM 0 HE2 LYS A 1 0.617 2.438 -3.204 1.00 72.12 H new ATOM 0 HE3 LYS A 1 1.836 1.348 -3.834 1.00 72.12 H new ATOM 0 HZ1 LYS A 1 1.418 3.169 -5.354 1.00 74.14 H new ATOM 0 HZ2 LYS A 1 0.956 1.700 -6.069 1.00 74.14 H new ATOM 0 HZ3 LYS A 1 -0.225 2.756 -5.458 1.00 74.14 H new ATOM 23 N PHE A 2 3.708 -1.625 -2.032 1.00 44.23 N ATOM 24 CA PHE A 2 4.848 -2.534 -2.060 1.00 43.11 C ATOM 25 C PHE A 2 6.157 -1.761 -2.200 1.00 32.45 C ATOM 26 O PHE A 2 6.156 -0.558 -2.455 1.00 13.15 O ATOM 27 CB PHE A 2 4.705 -3.530 -3.213 1.00 45.41 C ATOM 28 CG PHE A 2 5.083 -2.957 -4.550 1.00 32.44 C ATOM 29 CD1 PHE A 2 4.132 -2.342 -5.348 1.00 22.10 C ATOM 30 CD2 PHE A 2 6.388 -3.035 -5.008 1.00 22.23 C ATOM 31 CE1 PHE A 2 4.476 -1.814 -6.578 1.00 61.12 C ATOM 32 CE2 PHE A 2 6.738 -2.509 -6.237 1.00 0.33 C ATOM 33 CZ PHE A 2 5.781 -1.899 -7.023 1.00 53.45 C ATOM 0 H PHE A 2 3.548 -1.122 -2.905 1.00 44.23 H new ATOM 0 HA PHE A 2 4.868 -3.081 -1.117 1.00 43.11 H new ATOM 0 HB2 PHE A 2 5.329 -4.401 -3.010 1.00 45.41 H new ATOM 0 HB3 PHE A 2 3.673 -3.880 -3.255 1.00 45.41 H new ATOM 0 HD1 PHE A 2 3.110 -2.274 -5.005 1.00 22.10 H new ATOM 0 HD2 PHE A 2 7.140 -3.512 -4.398 1.00 22.23 H new ATOM 0 HE1 PHE A 2 3.726 -1.336 -7.190 1.00 61.12 H new ATOM 0 HE2 PHE A 2 7.759 -2.575 -6.582 1.00 0.33 H new ATOM 0 HZ PHE A 2 6.052 -1.489 -7.985 1.00 53.45 H new ATOM 43 N GLY A 3 7.273 -2.464 -2.029 1.00 51.34 N ATOM 44 CA GLY A 3 8.573 -1.828 -2.139 1.00 61.40 C ATOM 45 C GLY A 3 9.684 -2.824 -2.411 1.00 14.33 C ATOM 46 O GLY A 3 9.722 -3.900 -1.816 1.00 12.35 O ATOM 0 H GLY A 3 7.300 -3.461 -1.817 1.00 51.34 H new ATOM 0 HA2 GLY A 3 8.546 -1.090 -2.941 1.00 61.40 H new ATOM 0 HA3 GLY A 3 8.790 -1.289 -1.217 1.00 61.40 H new ATOM 50 N GLY A 4 10.590 -2.465 -3.315 1.00 3.44 N ATOM 51 CA GLY A 4 11.693 -3.346 -3.650 1.00 24.14 C ATOM 52 C GLY A 4 13.034 -2.639 -3.608 1.00 33.22 C ATOM 53 O GLY A 4 13.096 -1.425 -3.416 1.00 60.33 O ATOM 0 H GLY A 4 10.580 -1.580 -3.821 1.00 3.44 H new ATOM 0 HA2 GLY A 4 11.707 -4.186 -2.955 1.00 24.14 H new ATOM 0 HA3 GLY A 4 11.534 -3.759 -4.646 1.00 24.14 H new ATOM 57 N GLU A 5 14.109 -3.401 -3.786 1.00 14.22 N ATOM 58 CA GLU A 5 15.454 -2.839 -3.765 1.00 20.03 C ATOM 59 C GLU A 5 16.113 -2.954 -5.136 1.00 63.31 C ATOM 60 O GLU A 5 15.773 -3.833 -5.929 1.00 44.23 O ATOM 61 CB GLU A 5 16.311 -3.548 -2.714 1.00 35.32 C ATOM 62 CG GLU A 5 15.649 -3.637 -1.348 1.00 45.45 C ATOM 63 CD GLU A 5 16.438 -4.488 -0.372 1.00 40.04 C ATOM 64 OE1 GLU A 5 16.191 -4.375 0.847 1.00 53.04 O ATOM 65 OE2 GLU A 5 17.302 -5.266 -0.827 1.00 21.41 O ATOM 0 H GLU A 5 14.074 -4.408 -3.946 1.00 14.22 H new ATOM 0 HA GLU A 5 15.375 -1.783 -3.506 1.00 20.03 H new ATOM 0 HB2 GLU A 5 16.541 -4.555 -3.063 1.00 35.32 H new ATOM 0 HB3 GLU A 5 17.260 -3.021 -2.615 1.00 35.32 H new ATOM 0 HG2 GLU A 5 15.533 -2.634 -0.938 1.00 45.45 H new ATOM 0 HG3 GLU A 5 14.648 -4.053 -1.460 1.00 45.45 H new ATOM 72 N CYS A 6 17.058 -2.060 -5.409 1.00 30.51 N ATOM 73 CA CYS A 6 17.765 -2.059 -6.684 1.00 23.43 C ATOM 74 C CYS A 6 19.264 -2.255 -6.474 1.00 61.03 C ATOM 75 O CYS A 6 19.843 -1.725 -5.526 1.00 44.24 O ATOM 76 CB CYS A 6 17.510 -0.749 -7.431 1.00 63.01 C ATOM 77 SG CYS A 6 18.108 -0.746 -9.152 1.00 73.31 S ATOM 0 H CYS A 6 17.352 -1.327 -4.764 1.00 30.51 H new ATOM 0 HA CYS A 6 17.388 -2.889 -7.282 1.00 23.43 H new ATOM 0 HB2 CYS A 6 16.439 -0.545 -7.429 1.00 63.01 H new ATOM 0 HB3 CYS A 6 17.991 0.065 -6.889 1.00 63.01 H new ATOM 82 N SER A 7 19.886 -3.020 -7.366 1.00 52.32 N ATOM 83 CA SER A 7 21.316 -3.289 -7.278 1.00 2.32 C ATOM 84 C SER A 7 22.101 -2.368 -8.208 1.00 75.43 C ATOM 85 O SER A 7 21.573 -1.883 -9.210 1.00 62.00 O ATOM 86 CB SER A 7 21.604 -4.750 -7.626 1.00 23.31 C ATOM 87 OG SER A 7 22.519 -5.323 -6.707 1.00 13.31 O ATOM 0 H SER A 7 19.421 -3.464 -8.158 1.00 52.32 H new ATOM 0 HA SER A 7 21.634 -3.098 -6.253 1.00 2.32 H new ATOM 0 HB2 SER A 7 20.674 -5.319 -7.620 1.00 23.31 H new ATOM 0 HB3 SER A 7 22.010 -4.813 -8.636 1.00 23.31 H new ATOM 0 HG SER A 7 22.447 -6.300 -6.740 1.00 13.31 H new ATOM 93 N LEU A 8 23.363 -2.133 -7.870 1.00 3.50 N ATOM 94 CA LEU A 8 24.223 -1.270 -8.674 1.00 75.41 C ATOM 95 C LEU A 8 24.792 -2.030 -9.868 1.00 53.11 C ATOM 96 O LEU A 8 24.642 -1.608 -11.015 1.00 44.11 O ATOM 97 CB LEU A 8 25.362 -0.713 -7.819 1.00 41.25 C ATOM 98 CG LEU A 8 26.481 0.002 -8.577 1.00 44.21 C ATOM 99 CD1 LEU A 8 25.911 0.816 -9.728 1.00 44.24 C ATOM 100 CD2 LEU A 8 27.279 0.893 -7.635 1.00 74.33 C ATOM 0 H LEU A 8 23.815 -2.527 -7.045 1.00 3.50 H new ATOM 0 HA LEU A 8 23.620 -0.442 -9.047 1.00 75.41 H new ATOM 0 HB2 LEU A 8 24.939 -0.017 -7.094 1.00 41.25 H new ATOM 0 HB3 LEU A 8 25.801 -1.535 -7.253 1.00 41.25 H new ATOM 0 HG LEU A 8 27.153 -0.751 -8.989 1.00 44.21 H new ATOM 0 HD11 LEU A 8 26.722 1.318 -10.256 1.00 44.24 H new ATOM 0 HD12 LEU A 8 25.385 0.154 -10.416 1.00 44.24 H new ATOM 0 HD13 LEU A 8 25.217 1.560 -9.338 1.00 44.24 H new ATOM 0 HD21 LEU A 8 28.071 1.394 -8.192 1.00 74.33 H new ATOM 0 HD22 LEU A 8 26.619 1.639 -7.193 1.00 74.33 H new ATOM 0 HD23 LEU A 8 27.720 0.285 -6.845 1.00 74.33 H new ATOM 112 N LYS A 9 25.443 -3.154 -9.591 1.00 64.34 N ATOM 113 CA LYS A 9 26.033 -3.976 -10.642 1.00 35.22 C ATOM 114 C LYS A 9 25.020 -4.984 -11.176 1.00 60.04 C ATOM 115 O LYS A 9 24.892 -5.168 -12.387 1.00 51.33 O ATOM 116 CB LYS A 9 27.267 -4.709 -10.112 1.00 70.32 C ATOM 117 CG LYS A 9 28.556 -3.921 -10.269 1.00 21.44 C ATOM 118 CD LYS A 9 28.684 -2.844 -9.205 1.00 32.25 C ATOM 119 CE LYS A 9 29.899 -3.076 -8.319 1.00 73.43 C ATOM 120 NZ LYS A 9 31.172 -2.825 -9.049 1.00 25.43 N ATOM 0 H LYS A 9 25.576 -3.517 -8.647 1.00 64.34 H new ATOM 0 HA LYS A 9 26.332 -3.319 -11.459 1.00 35.22 H new ATOM 0 HB2 LYS A 9 27.118 -4.939 -9.057 1.00 70.32 H new ATOM 0 HB3 LYS A 9 27.367 -5.660 -10.635 1.00 70.32 H new ATOM 0 HG2 LYS A 9 29.408 -4.598 -10.207 1.00 21.44 H new ATOM 0 HG3 LYS A 9 28.585 -3.463 -11.257 1.00 21.44 H new ATOM 0 HD2 LYS A 9 28.762 -1.867 -9.682 1.00 32.25 H new ATOM 0 HD3 LYS A 9 27.783 -2.828 -8.592 1.00 32.25 H new ATOM 0 HE2 LYS A 9 29.844 -2.422 -7.449 1.00 73.43 H new ATOM 0 HE3 LYS A 9 29.888 -4.101 -7.949 1.00 73.43 H new ATOM 0 HZ1 LYS A 9 31.977 -2.994 -8.412 1.00 25.43 H new ATOM 0 HZ2 LYS A 9 31.236 -3.466 -9.865 1.00 25.43 H new ATOM 0 HZ3 LYS A 9 31.194 -1.839 -9.380 1.00 25.43 H new ATOM 134 N HIS A 10 24.302 -5.634 -10.266 1.00 54.12 N ATOM 135 CA HIS A 10 23.298 -6.622 -10.647 1.00 4.11 C ATOM 136 C HIS A 10 21.942 -5.960 -10.871 1.00 70.41 C ATOM 137 O HIS A 10 20.904 -6.618 -10.816 1.00 14.43 O ATOM 138 CB HIS A 10 23.181 -7.701 -9.570 1.00 73.35 C ATOM 139 CG HIS A 10 24.502 -8.246 -9.121 1.00 53.23 C ATOM 140 ND1 HIS A 10 25.084 -9.364 -9.679 1.00 72.34 N ATOM 141 CD2 HIS A 10 25.356 -7.818 -8.162 1.00 52.24 C ATOM 142 CE1 HIS A 10 26.238 -9.602 -9.082 1.00 51.11 C ATOM 143 NE2 HIS A 10 26.427 -8.677 -8.158 1.00 33.42 N ATOM 0 H HIS A 10 24.396 -5.495 -9.260 1.00 54.12 H new ATOM 0 HA HIS A 10 23.615 -7.085 -11.582 1.00 4.11 H new ATOM 0 HB2 HIS A 10 22.656 -7.287 -8.709 1.00 73.35 H new ATOM 0 HB3 HIS A 10 22.571 -8.519 -9.952 1.00 73.35 H new ATOM 0 HD2 HIS A 10 25.220 -6.960 -7.520 1.00 52.24 H new ATOM 0 HE1 HIS A 10 26.912 -10.414 -9.310 1.00 51.11 H new ATOM 0 HE2 HIS A 10 27.237 -8.612 -7.542 1.00 33.42 H new ATOM 151 N ASN A 11 21.960 -4.656 -11.124 1.00 12.45 N ATOM 152 CA ASN A 11 20.731 -3.905 -11.355 1.00 10.14 C ATOM 153 C ASN A 11 19.532 -4.843 -11.458 1.00 11.45 C ATOM 154 O ASN A 11 19.122 -5.228 -12.553 1.00 44.23 O ATOM 155 CB ASN A 11 20.851 -3.070 -12.631 1.00 60.33 C ATOM 156 CG ASN A 11 19.691 -2.109 -12.805 1.00 30.11 C ATOM 157 OD1 ASN A 11 19.360 -1.348 -11.896 1.00 10.41 O ATOM 158 ND2 ASN A 11 19.067 -2.141 -13.977 1.00 0.53 N ATOM 0 H ASN A 11 22.812 -4.097 -11.174 1.00 12.45 H new ATOM 0 HA ASN A 11 20.577 -3.239 -10.506 1.00 10.14 H new ATOM 0 HB2 ASN A 11 21.784 -2.508 -12.607 1.00 60.33 H new ATOM 0 HB3 ASN A 11 20.901 -3.735 -13.493 1.00 60.33 H new ATOM 0 HD21 ASN A 11 18.279 -1.518 -14.152 1.00 0.53 H new ATOM 0 HD22 ASN A 11 19.376 -2.789 -14.702 1.00 0.53 H new ATOM 165 N THR A 12 18.972 -5.207 -10.308 1.00 53.31 N ATOM 166 CA THR A 12 17.820 -6.099 -10.268 1.00 23.21 C ATOM 167 C THR A 12 16.709 -5.524 -9.398 1.00 13.30 C ATOM 168 O THR A 12 16.941 -4.622 -8.592 1.00 32.33 O ATOM 169 CB THR A 12 18.207 -7.491 -9.733 1.00 72.00 C ATOM 170 OG1 THR A 12 19.272 -7.372 -8.783 1.00 74.40 O ATOM 171 CG2 THR A 12 18.634 -8.408 -10.869 1.00 51.13 C ATOM 0 H THR A 12 19.298 -4.898 -9.392 1.00 53.31 H new ATOM 0 HA THR A 12 17.461 -6.198 -11.292 1.00 23.21 H new ATOM 0 HB THR A 12 17.333 -7.925 -9.246 1.00 72.00 H new ATOM 0 HG1 THR A 12 20.110 -7.181 -9.253 1.00 74.40 H new ATOM 0 HG21 THR A 12 18.903 -9.385 -10.467 1.00 51.13 H new ATOM 0 HG22 THR A 12 17.811 -8.520 -11.575 1.00 51.13 H new ATOM 0 HG23 THR A 12 19.495 -7.977 -11.380 1.00 51.13 H new ATOM 179 N CYS A 13 15.500 -6.050 -9.565 1.00 61.14 N ATOM 180 CA CYS A 13 14.351 -5.589 -8.795 1.00 63.23 C ATOM 181 C CYS A 13 13.749 -6.730 -7.981 1.00 23.55 C ATOM 182 O CYS A 13 13.417 -7.786 -8.520 1.00 72.33 O ATOM 183 CB CYS A 13 13.291 -4.998 -9.726 1.00 52.12 C ATOM 184 SG CYS A 13 13.547 -3.238 -10.122 1.00 61.44 S ATOM 0 H CYS A 13 15.291 -6.797 -10.228 1.00 61.14 H new ATOM 0 HA CYS A 13 14.693 -4.816 -8.107 1.00 63.23 H new ATOM 0 HB2 CYS A 13 13.278 -5.570 -10.654 1.00 52.12 H new ATOM 0 HB3 CYS A 13 12.311 -5.117 -9.265 1.00 52.12 H new ATOM 189 N THR A 14 13.612 -6.511 -6.677 1.00 14.15 N ATOM 190 CA THR A 14 13.051 -7.520 -5.787 1.00 10.24 C ATOM 191 C THR A 14 11.951 -6.931 -4.912 1.00 14.34 C ATOM 192 O THR A 14 12.215 -6.107 -4.036 1.00 11.24 O ATOM 193 CB THR A 14 14.135 -8.136 -4.883 1.00 21.53 C ATOM 194 OG1 THR A 14 15.263 -8.532 -5.671 1.00 22.40 O ATOM 195 CG2 THR A 14 13.590 -9.340 -4.128 1.00 3.52 C ATOM 0 H THR A 14 13.882 -5.643 -6.214 1.00 14.15 H new ATOM 0 HA THR A 14 12.629 -8.300 -6.420 1.00 10.24 H new ATOM 0 HB THR A 14 14.445 -7.382 -4.159 1.00 21.53 H new ATOM 0 HG1 THR A 14 15.948 -8.921 -5.089 1.00 22.40 H new ATOM 0 HG21 THR A 14 14.373 -9.758 -3.496 1.00 3.52 H new ATOM 0 HG22 THR A 14 12.750 -9.030 -3.507 1.00 3.52 H new ATOM 0 HG23 THR A 14 13.256 -10.095 -4.840 1.00 3.52 H new ATOM 203 N TYR A 15 10.716 -7.358 -5.153 1.00 65.34 N ATOM 204 CA TYR A 15 9.575 -6.871 -4.388 1.00 21.42 C ATOM 205 C TYR A 15 8.763 -8.033 -3.822 1.00 4.51 C ATOM 206 O TYR A 15 8.731 -9.122 -4.396 1.00 44.33 O ATOM 207 CB TYR A 15 8.684 -5.991 -5.266 1.00 34.34 C ATOM 208 CG TYR A 15 8.015 -6.742 -6.395 1.00 33.55 C ATOM 209 CD1 TYR A 15 6.655 -7.027 -6.356 1.00 40.42 C ATOM 210 CD2 TYR A 15 8.742 -7.169 -7.499 1.00 0.13 C ATOM 211 CE1 TYR A 15 6.040 -7.713 -7.385 1.00 35.30 C ATOM 212 CE2 TYR A 15 8.135 -7.855 -8.533 1.00 13.23 C ATOM 213 CZ TYR A 15 6.783 -8.125 -8.471 1.00 45.31 C ATOM 214 OH TYR A 15 6.175 -8.809 -9.498 1.00 40.04 O ATOM 0 H TYR A 15 10.480 -8.041 -5.873 1.00 65.34 H new ATOM 0 HA TYR A 15 9.954 -6.277 -3.556 1.00 21.42 H new ATOM 0 HB2 TYR A 15 7.917 -5.529 -4.644 1.00 34.34 H new ATOM 0 HB3 TYR A 15 9.285 -5.183 -5.684 1.00 34.34 H new ATOM 0 HD1 TYR A 15 6.069 -6.707 -5.507 1.00 40.42 H new ATOM 0 HD2 TYR A 15 9.801 -6.961 -7.550 1.00 0.13 H new ATOM 0 HE1 TYR A 15 4.982 -7.926 -7.339 1.00 35.30 H new ATOM 0 HE2 TYR A 15 8.715 -8.178 -9.385 1.00 13.23 H new ATOM 0 HH TYR A 15 6.304 -8.320 -10.338 1.00 40.04 H new ATOM 224 N LEU A 16 8.108 -7.792 -2.692 1.00 13.11 N ATOM 225 CA LEU A 16 7.294 -8.816 -2.046 1.00 70.34 C ATOM 226 C LEU A 16 5.847 -8.354 -1.905 1.00 43.25 C ATOM 227 O LEU A 16 5.578 -7.274 -1.379 1.00 35.23 O ATOM 228 CB LEU A 16 7.868 -9.160 -0.671 1.00 10.53 C ATOM 229 CG LEU A 16 7.843 -8.036 0.366 1.00 20.14 C ATOM 230 CD1 LEU A 16 6.708 -8.249 1.356 1.00 2.42 C ATOM 231 CD2 LEU A 16 9.178 -7.951 1.092 1.00 14.25 C ATOM 0 H LEU A 16 8.124 -6.897 -2.204 1.00 13.11 H new ATOM 0 HA LEU A 16 7.311 -9.707 -2.673 1.00 70.34 H new ATOM 0 HB2 LEU A 16 7.315 -10.009 -0.270 1.00 10.53 H new ATOM 0 HB3 LEU A 16 8.900 -9.485 -0.801 1.00 10.53 H new ATOM 0 HG LEU A 16 7.673 -7.092 -0.152 1.00 20.14 H new ATOM 0 HD11 LEU A 16 6.706 -7.440 2.086 1.00 2.42 H new ATOM 0 HD12 LEU A 16 5.757 -8.259 0.823 1.00 2.42 H new ATOM 0 HD13 LEU A 16 6.847 -9.201 1.869 1.00 2.42 H new ATOM 0 HD21 LEU A 16 9.142 -7.146 1.826 1.00 14.25 H new ATOM 0 HD22 LEU A 16 9.378 -8.895 1.598 1.00 14.25 H new ATOM 0 HD23 LEU A 16 9.972 -7.751 0.372 1.00 14.25 H new ATOM 243 N LYS A 17 4.919 -9.179 -2.378 1.00 2.11 N ATOM 244 CA LYS A 17 3.499 -8.858 -2.302 1.00 50.32 C ATOM 245 C LYS A 17 2.776 -9.809 -1.354 1.00 73.14 C ATOM 246 O LYS A 17 2.361 -10.898 -1.749 1.00 53.25 O ATOM 247 CB LYS A 17 2.865 -8.926 -3.693 1.00 74.42 C ATOM 248 CG LYS A 17 2.446 -7.572 -4.238 1.00 40.04 C ATOM 249 CD LYS A 17 2.156 -7.636 -5.729 1.00 24.13 C ATOM 250 CE LYS A 17 0.991 -8.566 -6.030 1.00 51.35 C ATOM 251 NZ LYS A 17 1.389 -9.677 -6.939 1.00 15.23 N ATOM 0 H LYS A 17 5.125 -10.076 -2.818 1.00 2.11 H new ATOM 0 HA LYS A 17 3.401 -7.844 -1.914 1.00 50.32 H new ATOM 0 HB2 LYS A 17 3.574 -9.383 -4.384 1.00 74.42 H new ATOM 0 HB3 LYS A 17 1.993 -9.578 -3.654 1.00 74.42 H new ATOM 0 HG2 LYS A 17 1.559 -7.224 -3.709 1.00 40.04 H new ATOM 0 HG3 LYS A 17 3.235 -6.843 -4.051 1.00 40.04 H new ATOM 0 HD2 LYS A 17 1.930 -6.636 -6.100 1.00 24.13 H new ATOM 0 HD3 LYS A 17 3.044 -7.980 -6.259 1.00 24.13 H new ATOM 0 HE2 LYS A 17 0.606 -8.980 -5.098 1.00 51.35 H new ATOM 0 HE3 LYS A 17 0.180 -7.997 -6.485 1.00 51.35 H new ATOM 0 HZ1 LYS A 17 0.568 -10.289 -7.120 1.00 15.23 H new ATOM 0 HZ2 LYS A 17 1.733 -9.284 -7.838 1.00 15.23 H new ATOM 0 HZ3 LYS A 17 2.145 -10.236 -6.494 1.00 15.23 H new ATOM 265 N GLY A 18 2.627 -9.390 -0.101 1.00 51.24 N ATOM 266 CA GLY A 18 1.952 -10.216 0.882 1.00 22.33 C ATOM 267 C GLY A 18 2.923 -10.962 1.777 1.00 54.12 C ATOM 268 O GLY A 18 3.395 -10.423 2.777 1.00 70.40 O ATOM 0 H GLY A 18 2.962 -8.493 0.251 1.00 51.24 H new ATOM 0 HA2 GLY A 18 1.305 -9.590 1.496 1.00 22.33 H new ATOM 0 HA3 GLY A 18 1.310 -10.933 0.370 1.00 22.33 H new ATOM 272 N GLY A 19 3.220 -12.207 1.417 1.00 11.01 N ATOM 273 CA GLY A 19 4.137 -13.008 2.206 1.00 22.11 C ATOM 274 C GLY A 19 5.112 -13.788 1.347 1.00 61.42 C ATOM 275 O GLY A 19 5.542 -14.881 1.717 1.00 34.24 O ATOM 0 H GLY A 19 2.842 -12.675 0.593 1.00 11.01 H new ATOM 0 HA2 GLY A 19 4.693 -12.358 2.882 1.00 22.11 H new ATOM 0 HA3 GLY A 19 3.568 -13.701 2.826 1.00 22.11 H new ATOM 279 N LYS A 20 5.462 -13.228 0.194 1.00 1.11 N ATOM 280 CA LYS A 20 6.392 -13.878 -0.722 1.00 2.52 C ATOM 281 C LYS A 20 7.204 -12.844 -1.496 1.00 24.30 C ATOM 282 O LYS A 20 6.681 -11.809 -1.904 1.00 52.40 O ATOM 283 CB LYS A 20 5.633 -14.780 -1.697 1.00 40.02 C ATOM 284 CG LYS A 20 6.241 -16.164 -1.844 1.00 32.22 C ATOM 285 CD LYS A 20 5.190 -17.199 -2.209 1.00 53.11 C ATOM 286 CE LYS A 20 4.236 -17.457 -1.053 1.00 12.52 C ATOM 287 NZ LYS A 20 4.378 -18.837 -0.513 1.00 61.34 N ATOM 0 H LYS A 20 5.115 -12.325 -0.129 1.00 1.11 H new ATOM 0 HA LYS A 20 7.078 -14.487 -0.133 1.00 2.52 H new ATOM 0 HB2 LYS A 20 4.602 -14.879 -1.359 1.00 40.02 H new ATOM 0 HB3 LYS A 20 5.603 -14.300 -2.675 1.00 40.02 H new ATOM 0 HG2 LYS A 20 7.014 -16.143 -2.612 1.00 32.22 H new ATOM 0 HG3 LYS A 20 6.726 -16.450 -0.911 1.00 32.22 H new ATOM 0 HD2 LYS A 20 4.627 -16.857 -3.077 1.00 53.11 H new ATOM 0 HD3 LYS A 20 5.679 -18.131 -2.493 1.00 53.11 H new ATOM 0 HE2 LYS A 20 4.425 -16.735 -0.258 1.00 12.52 H new ATOM 0 HE3 LYS A 20 3.210 -17.302 -1.387 1.00 12.52 H new ATOM 0 HZ1 LYS A 20 3.711 -18.973 0.273 1.00 61.34 H new ATOM 0 HZ2 LYS A 20 4.173 -19.526 -1.264 1.00 61.34 H new ATOM 0 HZ3 LYS A 20 5.350 -18.977 -0.170 1.00 61.34 H new ATOM 301 N ASN A 21 8.486 -13.134 -1.695 1.00 61.35 N ATOM 302 CA ASN A 21 9.370 -12.230 -2.422 1.00 22.11 C ATOM 303 C ASN A 21 9.436 -12.604 -3.900 1.00 31.14 C ATOM 304 O ASN A 21 9.380 -13.781 -4.256 1.00 72.42 O ATOM 305 CB ASN A 21 10.774 -12.259 -1.814 1.00 41.52 C ATOM 306 CG ASN A 21 11.435 -10.894 -1.822 1.00 2.31 C ATOM 307 OD1 ASN A 21 10.780 -9.875 -2.043 1.00 73.44 O ATOM 308 ND2 ASN A 21 12.741 -10.867 -1.579 1.00 75.45 N ATOM 0 H ASN A 21 8.935 -13.987 -1.363 1.00 61.35 H new ATOM 0 HA ASN A 21 8.965 -11.221 -2.339 1.00 22.11 H new ATOM 0 HB2 ASN A 21 10.716 -12.626 -0.789 1.00 41.52 H new ATOM 0 HB3 ASN A 21 11.393 -12.963 -2.370 1.00 41.52 H new ATOM 0 HD21 ASN A 21 13.240 -9.977 -1.571 1.00 75.45 H new ATOM 0 HD22 ASN A 21 13.245 -11.736 -1.401 1.00 75.45 H new ATOM 315 N HIS A 22 9.556 -11.594 -4.755 1.00 51.03 N ATOM 316 CA HIS A 22 9.631 -11.816 -6.195 1.00 33.41 C ATOM 317 C HIS A 22 10.869 -11.148 -6.784 1.00 64.42 C ATOM 318 O HIS A 22 11.131 -9.972 -6.534 1.00 2.20 O ATOM 319 CB HIS A 22 8.373 -11.281 -6.881 1.00 24.50 C ATOM 320 CG HIS A 22 7.104 -11.870 -6.347 1.00 54.14 C ATOM 321 ND1 HIS A 22 6.534 -11.784 -5.123 1.00 63.01 N flip ATOM 322 CD2 HIS A 22 6.262 -12.657 -7.105 1.00 0.44 C flip ATOM 323 CE1 HIS A 22 5.370 -12.512 -5.162 1.00 3.01 C flip ATOM 324 NE2 HIS A 22 5.229 -13.028 -6.370 1.00 44.44 N flip ATOM 0 H HIS A 22 9.603 -10.614 -4.476 1.00 51.03 H new ATOM 0 HA HIS A 22 9.702 -12.890 -6.369 1.00 33.41 H new ATOM 0 HB2 HIS A 22 8.338 -10.198 -6.765 1.00 24.50 H new ATOM 0 HB3 HIS A 22 8.437 -11.485 -7.950 1.00 24.50 H new ATOM 0 HD2 HIS A 22 6.422 -12.928 -8.138 1.00 0.44 H new ATOM 0 HE1 HIS A 22 4.682 -12.641 -4.339 1.00 3.01 H new ATOM 0 HE2 HIS A 22 4.454 -13.613 -6.682 1.00 44.44 H new ATOM 332 N VAL A 23 11.629 -11.907 -7.568 1.00 21.43 N ATOM 333 CA VAL A 23 12.840 -11.389 -8.193 1.00 30.02 C ATOM 334 C VAL A 23 12.618 -11.113 -9.676 1.00 21.43 C ATOM 335 O VAL A 23 12.018 -11.921 -10.385 1.00 43.15 O ATOM 336 CB VAL A 23 14.017 -12.370 -8.035 1.00 2.44 C ATOM 337 CG1 VAL A 23 13.575 -13.790 -8.350 1.00 31.40 C ATOM 338 CG2 VAL A 23 15.179 -11.954 -8.924 1.00 62.32 C ATOM 0 H VAL A 23 11.427 -12.883 -7.785 1.00 21.43 H new ATOM 0 HA VAL A 23 13.084 -10.456 -7.685 1.00 30.02 H new ATOM 0 HB VAL A 23 14.354 -12.343 -6.999 1.00 2.44 H new ATOM 0 HG11 VAL A 23 14.420 -14.469 -8.233 1.00 31.40 H new ATOM 0 HG12 VAL A 23 12.777 -14.083 -7.667 1.00 31.40 H new ATOM 0 HG13 VAL A 23 13.210 -13.838 -9.376 1.00 31.40 H new ATOM 0 HG21 VAL A 23 16.002 -12.658 -8.800 1.00 62.32 H new ATOM 0 HG22 VAL A 23 14.858 -11.951 -9.966 1.00 62.32 H new ATOM 0 HG23 VAL A 23 15.511 -10.954 -8.644 1.00 62.32 H new ATOM 348 N VAL A 24 13.107 -9.967 -10.139 1.00 34.05 N ATOM 349 CA VAL A 24 12.963 -9.585 -11.538 1.00 45.42 C ATOM 350 C VAL A 24 14.167 -8.779 -12.014 1.00 2.03 C ATOM 351 O VAL A 24 14.858 -8.147 -11.216 1.00 11.31 O ATOM 352 CB VAL A 24 11.684 -8.758 -11.766 1.00 71.12 C ATOM 353 CG1 VAL A 24 10.498 -9.672 -12.035 1.00 64.23 C ATOM 354 CG2 VAL A 24 11.412 -7.857 -10.571 1.00 43.11 C ATOM 0 H VAL A 24 13.606 -9.287 -9.565 1.00 34.05 H new ATOM 0 HA VAL A 24 12.897 -10.509 -12.113 1.00 45.42 H new ATOM 0 HB VAL A 24 11.832 -8.127 -12.642 1.00 71.12 H new ATOM 0 HG11 VAL A 24 9.603 -9.070 -12.194 1.00 64.23 H new ATOM 0 HG12 VAL A 24 10.695 -10.271 -12.924 1.00 64.23 H new ATOM 0 HG13 VAL A 24 10.345 -10.331 -11.180 1.00 64.23 H new ATOM 0 HG21 VAL A 24 10.505 -7.280 -10.749 1.00 43.11 H new ATOM 0 HG22 VAL A 24 11.284 -8.467 -9.677 1.00 43.11 H new ATOM 0 HG23 VAL A 24 12.252 -7.177 -10.429 1.00 43.11 H new ATOM 364 N ASN A 25 14.412 -8.806 -13.320 1.00 23.53 N ATOM 365 CA ASN A 25 15.533 -8.078 -13.902 1.00 65.35 C ATOM 366 C ASN A 25 15.084 -6.718 -14.428 1.00 65.32 C ATOM 367 O ASN A 25 13.965 -6.569 -14.919 1.00 0.31 O ATOM 368 CB ASN A 25 16.164 -8.892 -15.034 1.00 62.21 C ATOM 369 CG ASN A 25 17.669 -8.716 -15.104 1.00 52.21 C ATOM 370 OD1 ASN A 25 18.428 -9.628 -14.775 1.00 53.32 O ATOM 371 ND2 ASN A 25 18.107 -7.538 -15.534 1.00 30.21 N ATOM 0 H ASN A 25 13.849 -9.324 -13.995 1.00 23.53 H new ATOM 0 HA ASN A 25 16.276 -7.918 -13.120 1.00 65.35 H new ATOM 0 HB2 ASN A 25 15.931 -9.947 -14.893 1.00 62.21 H new ATOM 0 HB3 ASN A 25 15.721 -8.592 -15.984 1.00 62.21 H new ATOM 0 HD21 ASN A 25 19.109 -7.360 -15.602 1.00 30.21 H new ATOM 0 HD22 ASN A 25 17.441 -6.811 -15.796 1.00 30.21 H new ATOM 378 N CYS A 26 15.965 -5.729 -14.323 1.00 25.12 N ATOM 379 CA CYS A 26 15.662 -4.381 -14.787 1.00 74.02 C ATOM 380 C CYS A 26 16.307 -4.115 -16.144 1.00 41.40 C ATOM 381 O CYS A 26 17.522 -4.234 -16.300 1.00 34.03 O ATOM 382 CB CYS A 26 16.145 -3.347 -13.768 1.00 70.04 C ATOM 383 SG CYS A 26 14.808 -2.571 -12.805 1.00 32.34 S ATOM 0 H CYS A 26 16.896 -5.836 -13.920 1.00 25.12 H new ATOM 0 HA CYS A 26 14.581 -4.296 -14.896 1.00 74.02 H new ATOM 0 HB2 CYS A 26 16.841 -3.828 -13.081 1.00 70.04 H new ATOM 0 HB3 CYS A 26 16.700 -2.569 -14.292 1.00 70.04 H new ATOM 388 N GLY A 27 15.484 -3.752 -17.124 1.00 24.51 N ATOM 389 CA GLY A 27 15.993 -3.475 -18.455 1.00 14.45 C ATOM 390 C GLY A 27 16.586 -2.085 -18.570 1.00 10.40 C ATOM 391 O GLY A 27 15.999 -1.201 -19.195 1.00 35.44 O ATOM 0 H GLY A 27 14.475 -3.645 -17.020 1.00 24.51 H new ATOM 0 HA2 GLY A 27 16.753 -4.213 -18.711 1.00 14.45 H new ATOM 0 HA3 GLY A 27 15.186 -3.584 -19.179 1.00 14.45 H new ATOM 395 N SER A 28 17.753 -1.889 -17.965 1.00 2.11 N ATOM 396 CA SER A 28 18.424 -0.595 -17.998 1.00 12.51 C ATOM 397 C SER A 28 19.163 -0.399 -19.318 1.00 63.41 C ATOM 398 O SER A 28 19.997 -1.219 -19.702 1.00 2.10 O ATOM 399 CB SER A 28 19.403 -0.474 -16.829 1.00 4.10 C ATOM 400 OG SER A 28 20.332 -1.544 -16.829 1.00 62.24 O ATOM 0 H SER A 28 18.254 -2.610 -17.446 1.00 2.11 H new ATOM 0 HA SER A 28 17.665 0.182 -17.908 1.00 12.51 H new ATOM 0 HB2 SER A 28 19.936 0.475 -16.894 1.00 4.10 H new ATOM 0 HB3 SER A 28 18.852 -0.467 -15.888 1.00 4.10 H new ATOM 0 HG SER A 28 20.548 -1.790 -17.753 1.00 62.24 H new ATOM 406 N ALA A 29 18.851 0.692 -20.008 1.00 53.43 N ATOM 407 CA ALA A 29 19.486 0.998 -21.284 1.00 71.53 C ATOM 408 C ALA A 29 20.563 2.064 -21.120 1.00 25.10 C ATOM 409 O ALA A 29 21.756 1.776 -21.223 1.00 15.15 O ATOM 410 CB ALA A 29 18.445 1.448 -22.298 1.00 14.42 C ATOM 0 H ALA A 29 18.162 1.380 -19.705 1.00 53.43 H new ATOM 0 HA ALA A 29 19.964 0.089 -21.650 1.00 71.53 H new ATOM 0 HB1 ALA A 29 18.934 1.673 -23.246 1.00 14.42 H new ATOM 0 HB2 ALA A 29 17.714 0.653 -22.446 1.00 14.42 H new ATOM 0 HB3 ALA A 29 17.940 2.341 -21.929 1.00 14.42 H new ATOM 416 N ALA A 30 20.136 3.296 -20.865 1.00 51.22 N ATOM 417 CA ALA A 30 21.065 4.405 -20.686 1.00 13.24 C ATOM 418 C ALA A 30 21.192 4.782 -19.213 1.00 71.34 C ATOM 419 O ALA A 30 22.230 4.555 -18.593 1.00 14.43 O ATOM 420 CB ALA A 30 20.616 5.607 -21.503 1.00 14.40 C ATOM 0 H ALA A 30 19.152 3.552 -20.778 1.00 51.22 H new ATOM 0 HA ALA A 30 22.046 4.086 -21.039 1.00 13.24 H new ATOM 0 HB1 ALA A 30 21.319 6.428 -21.360 1.00 14.40 H new ATOM 0 HB2 ALA A 30 20.583 5.338 -22.559 1.00 14.40 H new ATOM 0 HB3 ALA A 30 19.624 5.918 -21.177 1.00 14.40 H new ATOM 426 N ASN A 31 20.129 5.358 -18.661 1.00 4.41 N ATOM 427 CA ASN A 31 20.123 5.768 -17.261 1.00 64.31 C ATOM 428 C ASN A 31 19.133 4.933 -16.455 1.00 23.25 C ATOM 429 O ASN A 31 19.005 5.102 -15.242 1.00 31.43 O ATOM 430 CB ASN A 31 19.771 7.252 -17.144 1.00 33.23 C ATOM 431 CG ASN A 31 18.768 7.693 -18.192 1.00 72.54 C ATOM 432 OD1 ASN A 31 17.605 7.051 -18.205 1.00 74.13 O flip ATOM 433 ND2 ASN A 31 19.036 8.599 -18.981 1.00 40.32 N flip ATOM 0 H ASN A 31 19.261 5.551 -19.161 1.00 4.41 H new ATOM 0 HA ASN A 31 21.122 5.606 -16.856 1.00 64.31 H new ATOM 0 HB2 ASN A 31 19.366 7.449 -16.152 1.00 33.23 H new ATOM 0 HB3 ASN A 31 20.679 7.847 -17.241 1.00 33.23 H new ATOM 0 HD21 ASN A 31 19.942 9.064 -18.934 1.00 40.32 H new ATOM 0 HD22 ASN A 31 18.352 8.884 -19.681 1.00 40.32 H new ATOM 440 N LYS A 32 18.435 4.031 -17.136 1.00 64.22 N ATOM 441 CA LYS A 32 17.458 3.167 -16.485 1.00 12.13 C ATOM 442 C LYS A 32 18.136 2.233 -15.488 1.00 21.21 C ATOM 443 O LYS A 32 17.472 1.474 -14.781 1.00 61.25 O ATOM 444 CB LYS A 32 16.694 2.349 -17.528 1.00 51.13 C ATOM 445 CG LYS A 32 15.654 3.153 -18.290 1.00 2.25 C ATOM 446 CD LYS A 32 14.728 3.903 -17.346 1.00 65.31 C ATOM 447 CE LYS A 32 13.411 4.255 -18.020 1.00 63.44 C ATOM 448 NZ LYS A 32 12.574 5.146 -17.171 1.00 32.44 N ATOM 0 H LYS A 32 18.528 3.879 -18.140 1.00 64.22 H new ATOM 0 HA LYS A 32 16.755 3.800 -15.943 1.00 12.13 H new ATOM 0 HB2 LYS A 32 17.405 1.926 -18.237 1.00 51.13 H new ATOM 0 HB3 LYS A 32 16.202 1.512 -17.032 1.00 51.13 H new ATOM 0 HG2 LYS A 32 16.153 3.862 -18.951 1.00 2.25 H new ATOM 0 HG3 LYS A 32 15.068 2.486 -18.922 1.00 2.25 H new ATOM 0 HD2 LYS A 32 14.535 3.293 -16.464 1.00 65.31 H new ATOM 0 HD3 LYS A 32 15.217 4.815 -17.003 1.00 65.31 H new ATOM 0 HE2 LYS A 32 13.610 4.744 -18.973 1.00 63.44 H new ATOM 0 HE3 LYS A 32 12.860 3.341 -18.240 1.00 63.44 H new ATOM 0 HZ1 LYS A 32 11.916 5.681 -17.773 1.00 32.44 H new ATOM 0 HZ2 LYS A 32 12.034 4.572 -16.493 1.00 32.44 H new ATOM 0 HZ3 LYS A 32 13.187 5.808 -16.654 1.00 32.44 H new ATOM 462 N LYS A 33 19.462 2.294 -15.435 1.00 23.15 N ATOM 463 CA LYS A 33 20.231 1.456 -14.522 1.00 63.23 C ATOM 464 C LYS A 33 20.300 2.083 -13.134 1.00 10.42 C ATOM 465 O LYS A 33 19.816 3.195 -12.919 1.00 55.01 O ATOM 466 CB LYS A 33 21.645 1.239 -15.066 1.00 22.50 C ATOM 467 CG LYS A 33 22.352 2.526 -15.454 1.00 61.31 C ATOM 468 CD LYS A 33 23.778 2.559 -14.930 1.00 31.31 C ATOM 469 CE LYS A 33 24.420 3.920 -15.147 1.00 42.22 C ATOM 470 NZ LYS A 33 23.753 4.983 -14.345 1.00 74.24 N ATOM 0 H LYS A 33 20.027 2.915 -16.014 1.00 23.15 H new ATOM 0 HA LYS A 33 19.727 0.493 -14.441 1.00 63.23 H new ATOM 0 HB2 LYS A 33 22.239 0.721 -14.313 1.00 22.50 H new ATOM 0 HB3 LYS A 33 21.594 0.586 -15.937 1.00 22.50 H new ATOM 0 HG2 LYS A 33 22.360 2.625 -16.539 1.00 61.31 H new ATOM 0 HG3 LYS A 33 21.799 3.379 -15.060 1.00 61.31 H new ATOM 0 HD2 LYS A 33 23.782 2.319 -13.867 1.00 31.31 H new ATOM 0 HD3 LYS A 33 24.369 1.793 -15.432 1.00 31.31 H new ATOM 0 HE2 LYS A 33 25.475 3.871 -14.878 1.00 42.22 H new ATOM 0 HE3 LYS A 33 24.372 4.179 -16.205 1.00 42.22 H new ATOM 0 HZ1 LYS A 33 24.373 5.816 -14.288 1.00 74.24 H new ATOM 0 HZ2 LYS A 33 22.856 5.250 -14.799 1.00 74.24 H new ATOM 0 HZ3 LYS A 33 23.563 4.627 -13.386 1.00 74.24 H new ATOM 484 N CYS A 34 20.906 1.365 -12.194 1.00 52.32 N ATOM 485 CA CYS A 34 21.039 1.852 -10.826 1.00 63.34 C ATOM 486 C CYS A 34 22.487 2.222 -10.520 1.00 5.52 C ATOM 487 O CYS A 34 23.415 1.735 -11.166 1.00 23.12 O ATOM 488 CB CYS A 34 20.552 0.792 -9.836 1.00 40.12 C ATOM 489 SG CYS A 34 18.874 1.091 -9.193 1.00 72.15 S ATOM 0 H CYS A 34 21.313 0.444 -12.355 1.00 52.32 H new ATOM 0 HA CYS A 34 20.424 2.746 -10.723 1.00 63.34 H new ATOM 0 HB2 CYS A 34 20.575 -0.183 -10.323 1.00 40.12 H new ATOM 0 HB3 CYS A 34 21.248 0.746 -8.998 1.00 40.12 H new ATOM 494 N LYS A 35 22.674 3.088 -9.529 1.00 54.33 N ATOM 495 CA LYS A 35 24.008 3.525 -9.134 1.00 73.43 C ATOM 496 C LYS A 35 24.305 3.128 -7.692 1.00 13.34 C ATOM 497 O LYS A 35 25.460 3.117 -7.266 1.00 52.32 O ATOM 498 CB LYS A 35 24.139 5.041 -9.295 1.00 64.34 C ATOM 499 CG LYS A 35 24.800 5.459 -10.598 1.00 22.25 C ATOM 500 CD LYS A 35 26.234 5.911 -10.375 1.00 54.33 C ATOM 501 CE LYS A 35 26.317 7.415 -10.164 1.00 11.23 C ATOM 502 NZ LYS A 35 27.563 7.989 -10.744 1.00 34.10 N ATOM 0 H LYS A 35 21.917 3.501 -8.984 1.00 54.33 H new ATOM 0 HA LYS A 35 24.732 3.033 -9.784 1.00 73.43 H new ATOM 0 HB2 LYS A 35 23.148 5.491 -9.239 1.00 64.34 H new ATOM 0 HB3 LYS A 35 24.717 5.438 -8.460 1.00 64.34 H new ATOM 0 HG2 LYS A 35 24.785 4.624 -11.299 1.00 22.25 H new ATOM 0 HG3 LYS A 35 24.229 6.268 -11.054 1.00 22.25 H new ATOM 0 HD2 LYS A 35 26.648 5.397 -9.507 1.00 54.33 H new ATOM 0 HD3 LYS A 35 26.843 5.629 -11.233 1.00 54.33 H new ATOM 0 HE2 LYS A 35 25.450 7.894 -10.620 1.00 11.23 H new ATOM 0 HE3 LYS A 35 26.278 7.635 -9.097 1.00 11.23 H new ATOM 0 HZ1 LYS A 35 27.582 9.016 -10.579 1.00 34.10 H new ATOM 0 HZ2 LYS A 35 28.391 7.551 -10.292 1.00 34.10 H new ATOM 0 HZ3 LYS A 35 27.588 7.802 -11.767 1.00 34.10 H new ATOM 516 N SER A 36 23.255 2.802 -6.944 1.00 41.21 N ATOM 517 CA SER A 36 23.404 2.407 -5.548 1.00 52.42 C ATOM 518 C SER A 36 22.702 1.079 -5.282 1.00 24.02 C ATOM 519 O SER A 36 21.523 0.914 -5.593 1.00 33.10 O ATOM 520 CB SER A 36 22.838 3.490 -4.627 1.00 32.20 C ATOM 521 OG SER A 36 22.220 4.523 -5.374 1.00 11.30 O ATOM 0 H SER A 36 22.292 2.804 -7.281 1.00 41.21 H new ATOM 0 HA SER A 36 24.467 2.284 -5.342 1.00 52.42 H new ATOM 0 HB2 SER A 36 22.113 3.048 -3.943 1.00 32.20 H new ATOM 0 HB3 SER A 36 23.639 3.908 -4.017 1.00 32.20 H new ATOM 0 HG SER A 36 21.268 4.566 -5.147 1.00 11.30 H new ATOM 527 N ASP A 37 23.437 0.135 -4.704 1.00 10.02 N ATOM 528 CA ASP A 37 22.887 -1.179 -4.394 1.00 33.43 C ATOM 529 C ASP A 37 21.761 -1.069 -3.371 1.00 35.44 C ATOM 530 O ASP A 37 20.832 -1.878 -3.366 1.00 10.34 O ATOM 531 CB ASP A 37 23.985 -2.104 -3.865 1.00 15.31 C ATOM 532 CG ASP A 37 24.597 -1.596 -2.575 1.00 4.53 C ATOM 533 OD1 ASP A 37 24.587 -2.346 -1.576 1.00 60.25 O ATOM 534 OD2 ASP A 37 25.088 -0.448 -2.563 1.00 43.54 O ATOM 0 H ASP A 37 24.415 0.256 -4.441 1.00 10.02 H new ATOM 0 HA ASP A 37 22.479 -1.601 -5.313 1.00 33.43 H new ATOM 0 HB2 ASP A 37 23.570 -3.098 -3.700 1.00 15.31 H new ATOM 0 HB3 ASP A 37 24.766 -2.205 -4.619 1.00 15.31 H new ATOM 539 N ARG A 38 21.850 -0.065 -2.505 1.00 43.20 N ATOM 540 CA ARG A 38 20.840 0.149 -1.476 1.00 4.33 C ATOM 541 C ARG A 38 19.630 0.883 -2.046 1.00 2.42 C ATOM 542 O ARG A 38 18.555 0.891 -1.444 1.00 65.05 O ATOM 543 CB ARG A 38 21.430 0.945 -0.310 1.00 4.10 C ATOM 544 CG ARG A 38 22.762 0.404 0.185 1.00 40.25 C ATOM 545 CD ARG A 38 23.901 1.366 -0.118 1.00 34.22 C ATOM 546 NE ARG A 38 23.698 2.668 0.511 1.00 44.53 N ATOM 547 CZ ARG A 38 24.478 3.721 0.289 1.00 63.44 C ATOM 548 NH1 ARG A 38 25.507 3.624 -0.543 1.00 13.04 N ATOM 549 NH2 ARG A 38 24.230 4.873 0.898 1.00 33.32 N ATOM 0 H ARG A 38 22.612 0.613 -2.496 1.00 43.20 H new ATOM 0 HA ARG A 38 20.514 -0.826 -1.114 1.00 4.33 H new ATOM 0 HB2 ARG A 38 21.561 1.982 -0.619 1.00 4.10 H new ATOM 0 HB3 ARG A 38 20.718 0.945 0.516 1.00 4.10 H new ATOM 0 HG2 ARG A 38 22.708 0.229 1.259 1.00 40.25 H new ATOM 0 HG3 ARG A 38 22.962 -0.559 -0.285 1.00 40.25 H new ATOM 0 HD2 ARG A 38 24.840 0.937 0.231 1.00 34.22 H new ATOM 0 HD3 ARG A 38 23.990 1.494 -1.197 1.00 34.22 H new ATOM 0 HE ARG A 38 22.915 2.775 1.156 1.00 44.53 H new ATOM 0 HH11 ARG A 38 25.701 2.740 -1.014 1.00 13.04 H new ATOM 0 HH12 ARG A 38 26.104 4.433 -0.712 1.00 13.04 H new ATOM 0 HH21 ARG A 38 23.440 4.952 1.538 1.00 33.32 H new ATOM 0 HH22 ARG A 38 24.830 5.680 0.726 1.00 33.32 H new ATOM 563 N HIS A 39 19.813 1.500 -3.209 1.00 54.21 N ATOM 564 CA HIS A 39 18.736 2.237 -3.861 1.00 13.33 C ATOM 565 C HIS A 39 17.483 1.374 -3.984 1.00 5.44 C ATOM 566 O HIS A 39 17.552 0.148 -3.901 1.00 60.55 O ATOM 567 CB HIS A 39 19.179 2.713 -5.244 1.00 63.04 C ATOM 568 CG HIS A 39 18.633 4.056 -5.619 1.00 43.34 C ATOM 569 ND1 HIS A 39 19.395 5.206 -5.617 1.00 20.33 N ATOM 570 CD2 HIS A 39 17.393 4.430 -6.012 1.00 70.43 C ATOM 571 CE1 HIS A 39 18.646 6.228 -5.990 1.00 4.21 C ATOM 572 NE2 HIS A 39 17.427 5.784 -6.236 1.00 62.02 N ATOM 0 H HIS A 39 20.696 1.504 -3.719 1.00 54.21 H new ATOM 0 HA HIS A 39 18.499 3.105 -3.245 1.00 13.33 H new ATOM 0 HB2 HIS A 39 20.268 2.751 -5.274 1.00 63.04 H new ATOM 0 HB3 HIS A 39 18.865 1.982 -5.989 1.00 63.04 H new ATOM 0 HD2 HIS A 39 16.536 3.783 -6.128 1.00 70.43 H new ATOM 0 HE1 HIS A 39 18.975 7.253 -6.079 1.00 4.21 H new ATOM 0 HE2 HIS A 39 16.639 6.354 -6.543 1.00 62.02 H new ATOM 580 N HIS A 40 16.340 2.023 -4.180 1.00 42.40 N ATOM 581 CA HIS A 40 15.072 1.315 -4.314 1.00 42.10 C ATOM 582 C HIS A 40 14.601 1.314 -5.765 1.00 42.12 C ATOM 583 O HIS A 40 14.962 2.194 -6.547 1.00 3.52 O ATOM 584 CB HIS A 40 14.009 1.956 -3.421 1.00 62.40 C ATOM 585 CG HIS A 40 13.456 3.234 -3.971 1.00 4.42 C ATOM 586 ND1 HIS A 40 14.073 4.283 -4.564 1.00 71.11 N flip ATOM 587 CD2 HIS A 40 12.114 3.548 -3.942 1.00 65.23 C flip ATOM 588 CE1 HIS A 40 13.102 5.201 -4.881 1.00 32.12 C flip ATOM 589 NE2 HIS A 40 11.929 4.733 -4.496 1.00 64.43 N flip ATOM 0 H HIS A 40 16.266 3.038 -4.250 1.00 42.40 H new ATOM 0 HA HIS A 40 15.226 0.283 -4.000 1.00 42.10 H new ATOM 0 HB2 HIS A 40 13.192 1.249 -3.277 1.00 62.40 H new ATOM 0 HB3 HIS A 40 14.440 2.149 -2.439 1.00 62.40 H new ATOM 0 HD2 HIS A 40 11.335 2.923 -3.531 1.00 65.23 H new ATOM 0 HE1 HIS A 40 13.270 6.151 -5.366 1.00 32.12 H new ATOM 0 HE2 HIS A 40 11.032 5.206 -4.607 1.00 64.43 H new ATOM 597 N CYS A 41 13.794 0.320 -6.119 1.00 54.14 N ATOM 598 CA CYS A 41 13.274 0.203 -7.476 1.00 72.04 C ATOM 599 C CYS A 41 11.752 0.087 -7.468 1.00 22.21 C ATOM 600 O CYS A 41 11.142 -0.118 -6.419 1.00 52.43 O ATOM 601 CB CYS A 41 13.885 -1.013 -8.176 1.00 1.40 C ATOM 602 SG CYS A 41 12.774 -2.453 -8.271 1.00 13.13 S ATOM 0 H CYS A 41 13.486 -0.417 -5.485 1.00 54.14 H new ATOM 0 HA CYS A 41 13.549 1.105 -8.022 1.00 72.04 H new ATOM 0 HB2 CYS A 41 14.179 -0.727 -9.186 1.00 1.40 H new ATOM 0 HB3 CYS A 41 14.794 -1.303 -7.649 1.00 1.40 H new ATOM 607 N GLU A 42 11.148 0.219 -8.644 1.00 74.45 N ATOM 608 CA GLU A 42 9.698 0.129 -8.772 1.00 33.13 C ATOM 609 C GLU A 42 9.308 -0.853 -9.873 1.00 31.12 C ATOM 610 O GLU A 42 9.943 -0.905 -10.926 1.00 61.43 O ATOM 611 CB GLU A 42 9.103 1.507 -9.069 1.00 3.34 C ATOM 612 CG GLU A 42 9.499 2.571 -8.058 1.00 40.15 C ATOM 613 CD GLU A 42 8.306 3.145 -7.319 1.00 5.44 C ATOM 614 OE1 GLU A 42 7.423 3.728 -7.981 1.00 54.22 O ATOM 615 OE2 GLU A 42 8.257 3.013 -6.078 1.00 70.41 O ATOM 0 H GLU A 42 11.639 0.389 -9.522 1.00 74.45 H new ATOM 0 HA GLU A 42 9.298 -0.235 -7.826 1.00 33.13 H new ATOM 0 HB2 GLU A 42 9.421 1.825 -10.062 1.00 3.34 H new ATOM 0 HB3 GLU A 42 8.016 1.427 -9.093 1.00 3.34 H new ATOM 0 HG2 GLU A 42 10.196 2.142 -7.338 1.00 40.15 H new ATOM 0 HG3 GLU A 42 10.026 3.376 -8.570 1.00 40.15 H new ATOM 622 N TYR A 43 8.260 -1.630 -9.621 1.00 3.32 N ATOM 623 CA TYR A 43 7.787 -2.612 -10.588 1.00 71.44 C ATOM 624 C TYR A 43 6.273 -2.526 -10.756 1.00 70.22 C ATOM 625 O TYR A 43 5.520 -2.701 -9.798 1.00 71.41 O ATOM 626 CB TYR A 43 8.183 -4.023 -10.150 1.00 21.15 C ATOM 627 CG TYR A 43 7.482 -5.117 -10.922 1.00 73.15 C ATOM 628 CD1 TYR A 43 6.243 -5.597 -10.516 1.00 14.20 C ATOM 629 CD2 TYR A 43 8.058 -5.672 -12.058 1.00 42.33 C ATOM 630 CE1 TYR A 43 5.598 -6.597 -11.219 1.00 2.35 C ATOM 631 CE2 TYR A 43 7.421 -6.671 -12.768 1.00 15.22 C ATOM 632 CZ TYR A 43 6.191 -7.130 -12.344 1.00 31.01 C ATOM 633 OH TYR A 43 5.553 -8.126 -13.047 1.00 61.12 O ATOM 0 H TYR A 43 7.722 -1.598 -8.755 1.00 3.32 H new ATOM 0 HA TYR A 43 8.254 -2.392 -11.548 1.00 71.44 H new ATOM 0 HB2 TYR A 43 9.260 -4.141 -10.266 1.00 21.15 H new ATOM 0 HB3 TYR A 43 7.962 -4.140 -9.089 1.00 21.15 H new ATOM 0 HD1 TYR A 43 5.776 -5.181 -9.636 1.00 14.20 H new ATOM 0 HD2 TYR A 43 9.021 -5.316 -12.392 1.00 42.33 H new ATOM 0 HE1 TYR A 43 4.635 -6.959 -10.889 1.00 2.35 H new ATOM 0 HE2 TYR A 43 7.883 -7.090 -13.650 1.00 15.22 H new ATOM 0 HH TYR A 43 6.104 -8.390 -13.813 1.00 61.12 H new ATOM 643 N ASP A 44 5.835 -2.256 -11.981 1.00 13.23 N ATOM 644 CA ASP A 44 4.411 -2.148 -12.277 1.00 12.33 C ATOM 645 C ASP A 44 3.801 -3.524 -12.522 1.00 71.32 C ATOM 646 O ASP A 44 3.975 -4.108 -13.591 1.00 60.51 O ATOM 647 CB ASP A 44 4.188 -1.253 -13.497 1.00 2.53 C ATOM 648 CG ASP A 44 5.222 -0.149 -13.601 1.00 65.04 C ATOM 649 OD1 ASP A 44 5.671 0.139 -14.731 1.00 54.41 O ATOM 650 OD2 ASP A 44 5.583 0.427 -12.554 1.00 22.11 O ATOM 0 H ASP A 44 6.445 -2.108 -12.785 1.00 13.23 H new ATOM 0 HA ASP A 44 3.919 -1.701 -11.413 1.00 12.33 H new ATOM 0 HB2 ASP A 44 4.218 -1.861 -14.401 1.00 2.53 H new ATOM 0 HB3 ASP A 44 3.193 -0.811 -13.443 1.00 2.53 H new ATOM 655 N GLU A 45 3.087 -4.036 -11.525 1.00 34.14 N ATOM 656 CA GLU A 45 2.453 -5.345 -11.633 1.00 10.12 C ATOM 657 C GLU A 45 1.349 -5.329 -12.686 1.00 33.41 C ATOM 658 O GLU A 45 1.155 -6.304 -13.413 1.00 64.13 O ATOM 659 CB GLU A 45 1.877 -5.771 -10.281 1.00 3.24 C ATOM 660 CG GLU A 45 2.825 -5.539 -9.115 1.00 53.25 C ATOM 661 CD GLU A 45 2.331 -4.463 -8.168 1.00 21.15 C ATOM 662 OE1 GLU A 45 2.671 -4.529 -6.968 1.00 22.24 O ATOM 663 OE2 GLU A 45 1.605 -3.556 -8.625 1.00 2.11 O ATOM 0 H GLU A 45 2.933 -3.565 -10.634 1.00 34.14 H new ATOM 0 HA GLU A 45 3.213 -6.064 -11.939 1.00 10.12 H new ATOM 0 HB2 GLU A 45 0.952 -5.223 -10.101 1.00 3.24 H new ATOM 0 HB3 GLU A 45 1.618 -6.829 -10.323 1.00 3.24 H new ATOM 0 HG2 GLU A 45 2.953 -6.471 -8.565 1.00 53.25 H new ATOM 0 HG3 GLU A 45 3.806 -5.258 -9.499 1.00 53.25 H new ATOM 670 N HIS A 46 0.626 -4.216 -12.761 1.00 62.10 N ATOM 671 CA HIS A 46 -0.459 -4.073 -13.725 1.00 12.32 C ATOM 672 C HIS A 46 0.089 -3.905 -15.139 1.00 15.32 C ATOM 673 O HIS A 46 -0.604 -4.176 -16.120 1.00 53.53 O ATOM 674 CB HIS A 46 -1.338 -2.876 -13.360 1.00 73.13 C ATOM 675 CG HIS A 46 -0.640 -1.558 -13.492 1.00 0.30 C ATOM 676 ND1 HIS A 46 0.663 -1.226 -13.334 1.00 62.41 N flip ATOM 677 CD2 HIS A 46 -1.294 -0.389 -13.822 1.00 71.21 C flip ATOM 678 CE1 HIS A 46 0.772 0.122 -13.571 1.00 51.34 C flip ATOM 679 NE2 HIS A 46 -0.423 0.603 -13.863 1.00 14.14 N flip ATOM 0 H HIS A 46 0.772 -3.400 -12.166 1.00 62.10 H new ATOM 0 HA HIS A 46 -1.062 -4.980 -13.694 1.00 12.32 H new ATOM 0 HB2 HIS A 46 -2.221 -2.876 -13.999 1.00 73.13 H new ATOM 0 HB3 HIS A 46 -1.687 -2.992 -12.334 1.00 73.13 H new ATOM 0 HD2 HIS A 46 -2.353 -0.299 -14.016 1.00 71.21 H new ATOM 0 HE1 HIS A 46 1.686 0.696 -13.526 1.00 51.34 H new ATOM 0 HE2 HIS A 46 -0.637 1.576 -14.083 1.00 14.14 H new ATOM 687 N HIS A 47 1.336 -3.455 -15.236 1.00 31.43 N ATOM 688 CA HIS A 47 1.976 -3.251 -16.530 1.00 65.01 C ATOM 689 C HIS A 47 2.926 -4.401 -16.854 1.00 0.51 C ATOM 690 O HIS A 47 3.503 -4.456 -17.940 1.00 73.43 O ATOM 691 CB HIS A 47 2.739 -1.926 -16.542 1.00 13.30 C ATOM 692 CG HIS A 47 2.219 -0.945 -17.547 1.00 54.41 C ATOM 693 ND1 HIS A 47 3.022 -0.024 -18.186 1.00 3.14 N ATOM 694 CD2 HIS A 47 0.968 -0.745 -18.024 1.00 52.03 C ATOM 695 CE1 HIS A 47 2.288 0.701 -19.011 1.00 20.13 C ATOM 696 NE2 HIS A 47 1.038 0.283 -18.932 1.00 75.01 N ATOM 0 H HIS A 47 1.923 -3.225 -14.434 1.00 31.43 H new ATOM 0 HA HIS A 47 1.197 -3.220 -17.292 1.00 65.01 H new ATOM 0 HB2 HIS A 47 2.689 -1.478 -15.550 1.00 13.30 H new ATOM 0 HB3 HIS A 47 3.791 -2.124 -16.750 1.00 13.30 H new ATOM 0 HD2 HIS A 47 0.080 -1.292 -17.743 1.00 52.03 H new ATOM 0 HE1 HIS A 47 2.649 1.499 -19.642 1.00 20.13 H new ATOM 0 HE2 HIS A 47 0.252 0.662 -19.460 1.00 75.01 H new ATOM 704 N LYS A 48 3.085 -5.316 -15.904 1.00 12.21 N ATOM 705 CA LYS A 48 3.964 -6.465 -16.087 1.00 13.31 C ATOM 706 C LYS A 48 5.344 -6.024 -16.564 1.00 53.52 C ATOM 707 O LYS A 48 5.951 -6.669 -17.419 1.00 13.11 O ATOM 708 CB LYS A 48 3.354 -7.444 -17.092 1.00 71.41 C ATOM 709 CG LYS A 48 1.853 -7.621 -16.936 1.00 43.50 C ATOM 710 CD LYS A 48 1.505 -8.292 -15.618 1.00 53.12 C ATOM 711 CE LYS A 48 0.028 -8.137 -15.287 1.00 43.21 C ATOM 712 NZ LYS A 48 -0.842 -8.621 -16.394 1.00 32.42 N ATOM 0 H LYS A 48 2.616 -5.284 -14.999 1.00 12.21 H new ATOM 0 HA LYS A 48 4.074 -6.964 -15.124 1.00 13.31 H new ATOM 0 HB2 LYS A 48 3.567 -7.094 -18.102 1.00 71.41 H new ATOM 0 HB3 LYS A 48 3.839 -8.414 -16.982 1.00 71.41 H new ATOM 0 HG2 LYS A 48 1.363 -6.649 -16.991 1.00 43.50 H new ATOM 0 HG3 LYS A 48 1.468 -8.219 -17.762 1.00 43.50 H new ATOM 0 HD2 LYS A 48 1.758 -9.351 -15.669 1.00 53.12 H new ATOM 0 HD3 LYS A 48 2.106 -7.859 -14.818 1.00 53.12 H new ATOM 0 HE2 LYS A 48 -0.200 -8.691 -14.377 1.00 43.21 H new ATOM 0 HE3 LYS A 48 -0.191 -7.088 -15.085 1.00 43.21 H new ATOM 0 HZ1 LYS A 48 -1.821 -8.706 -16.054 1.00 32.42 H new ATOM 0 HZ2 LYS A 48 -0.807 -7.945 -17.184 1.00 32.42 H new ATOM 0 HZ3 LYS A 48 -0.506 -9.550 -16.718 1.00 32.42 H new ATOM 726 N ARG A 49 5.834 -4.922 -16.006 1.00 14.43 N ATOM 727 CA ARG A 49 7.142 -4.395 -16.375 1.00 21.04 C ATOM 728 C ARG A 49 7.940 -4.003 -15.134 1.00 71.42 C ATOM 729 O ARG A 49 7.369 -3.678 -14.093 1.00 41.01 O ATOM 730 CB ARG A 49 6.987 -3.185 -17.297 1.00 51.23 C ATOM 731 CG ARG A 49 6.594 -1.910 -16.569 1.00 13.01 C ATOM 732 CD ARG A 49 6.465 -0.737 -17.528 1.00 60.23 C ATOM 733 NE ARG A 49 5.712 -1.092 -18.728 1.00 53.22 N ATOM 734 CZ ARG A 49 5.761 -0.397 -19.859 1.00 42.21 C ATOM 735 NH1 ARG A 49 6.525 0.684 -19.944 1.00 74.01 N ATOM 736 NH2 ARG A 49 5.046 -0.783 -20.908 1.00 45.23 N ATOM 0 H ARG A 49 5.345 -4.377 -15.296 1.00 14.43 H new ATOM 0 HA ARG A 49 7.685 -5.178 -16.903 1.00 21.04 H new ATOM 0 HB2 ARG A 49 7.927 -3.018 -17.824 1.00 51.23 H new ATOM 0 HB3 ARG A 49 6.234 -3.409 -18.052 1.00 51.23 H new ATOM 0 HG2 ARG A 49 5.648 -2.063 -16.051 1.00 13.01 H new ATOM 0 HG3 ARG A 49 7.340 -1.679 -15.809 1.00 13.01 H new ATOM 0 HD2 ARG A 49 5.971 0.092 -17.022 1.00 60.23 H new ATOM 0 HD3 ARG A 49 7.458 -0.390 -17.813 1.00 60.23 H new ATOM 0 HE ARG A 49 5.116 -1.919 -18.696 1.00 53.22 H new ATOM 0 HH11 ARG A 49 7.077 0.983 -19.140 1.00 74.01 H new ATOM 0 HH12 ARG A 49 6.561 1.216 -20.814 1.00 74.01 H new ATOM 0 HH21 ARG A 49 4.458 -1.614 -20.846 1.00 45.23 H new ATOM 0 HH22 ARG A 49 5.084 -0.249 -21.776 1.00 45.23 H new ATOM 750 N VAL A 50 9.263 -4.038 -15.253 1.00 5.22 N ATOM 751 CA VAL A 50 10.140 -3.686 -14.142 1.00 60.11 C ATOM 752 C VAL A 50 10.821 -2.343 -14.383 1.00 34.41 C ATOM 753 O VAL A 50 11.212 -2.027 -15.506 1.00 53.35 O ATOM 754 CB VAL A 50 11.218 -4.762 -13.916 1.00 22.45 C ATOM 755 CG1 VAL A 50 11.631 -4.806 -12.452 1.00 54.41 C ATOM 756 CG2 VAL A 50 10.718 -6.123 -14.377 1.00 51.24 C ATOM 0 H VAL A 50 9.751 -4.306 -16.107 1.00 5.22 H new ATOM 0 HA VAL A 50 9.513 -3.618 -13.253 1.00 60.11 H new ATOM 0 HB VAL A 50 12.095 -4.502 -14.509 1.00 22.45 H new ATOM 0 HG11 VAL A 50 12.393 -5.572 -12.312 1.00 54.41 H new ATOM 0 HG12 VAL A 50 12.033 -3.836 -12.158 1.00 54.41 H new ATOM 0 HG13 VAL A 50 10.763 -5.041 -11.836 1.00 54.41 H new ATOM 0 HG21 VAL A 50 11.493 -6.871 -14.210 1.00 51.24 H new ATOM 0 HG22 VAL A 50 9.825 -6.393 -13.813 1.00 51.24 H new ATOM 0 HG23 VAL A 50 10.477 -6.081 -15.439 1.00 51.24 H new ATOM 766 N ASP A 51 10.959 -1.558 -13.321 1.00 1.23 N ATOM 767 CA ASP A 51 11.594 -0.249 -13.416 1.00 3.45 C ATOM 768 C ASP A 51 12.633 -0.067 -12.313 1.00 31.30 C ATOM 769 O ASP A 51 12.455 -0.547 -11.193 1.00 10.32 O ATOM 770 CB ASP A 51 10.543 0.859 -13.330 1.00 43.34 C ATOM 771 CG ASP A 51 9.375 0.622 -14.267 1.00 41.31 C ATOM 772 OD1 ASP A 51 9.615 0.423 -15.477 1.00 11.23 O ATOM 773 OD2 ASP A 51 8.221 0.635 -13.791 1.00 21.14 O ATOM 0 H ASP A 51 10.640 -1.805 -12.384 1.00 1.23 H new ATOM 0 HA ASP A 51 12.099 -0.187 -14.380 1.00 3.45 H new ATOM 0 HB2 ASP A 51 10.176 0.929 -12.306 1.00 43.34 H new ATOM 0 HB3 ASP A 51 11.008 1.816 -13.568 1.00 43.34 H new ATOM 778 N CYS A 52 13.718 0.627 -12.638 1.00 23.10 N ATOM 779 CA CYS A 52 14.787 0.871 -11.677 1.00 30.32 C ATOM 780 C CYS A 52 15.001 2.367 -11.469 1.00 14.31 C ATOM 781 O CYS A 52 14.169 3.183 -11.865 1.00 11.31 O ATOM 782 CB CYS A 52 16.087 0.220 -12.152 1.00 44.04 C ATOM 783 SG CYS A 52 16.276 -1.520 -11.648 1.00 31.31 S ATOM 0 H CYS A 52 13.880 1.031 -13.560 1.00 23.10 H new ATOM 0 HA CYS A 52 14.493 0.428 -10.725 1.00 30.32 H new ATOM 0 HB2 CYS A 52 16.134 0.279 -13.239 1.00 44.04 H new ATOM 0 HB3 CYS A 52 16.930 0.793 -11.765 1.00 44.04 H new ATOM 788 N GLN A 53 16.121 2.719 -10.846 1.00 33.45 N ATOM 789 CA GLN A 53 16.443 4.116 -10.585 1.00 1.51 C ATOM 790 C GLN A 53 16.658 4.878 -11.889 1.00 23.23 C ATOM 791 O GLN A 53 17.667 4.691 -12.571 1.00 13.14 O ATOM 792 CB GLN A 53 17.693 4.219 -9.709 1.00 33.24 C ATOM 793 CG GLN A 53 18.172 5.646 -9.496 1.00 74.21 C ATOM 794 CD GLN A 53 18.973 6.173 -10.670 1.00 12.31 C ATOM 795 OE1 GLN A 53 20.047 5.474 -11.016 1.00 1.53 O flip ATOM 796 NE2 GLN A 53 18.630 7.198 -11.260 1.00 24.13 N flip ATOM 0 H GLN A 53 16.820 2.056 -10.513 1.00 33.45 H new ATOM 0 HA GLN A 53 15.601 4.564 -10.058 1.00 1.51 H new ATOM 0 HB2 GLN A 53 17.485 3.766 -8.740 1.00 33.24 H new ATOM 0 HB3 GLN A 53 18.495 3.640 -10.166 1.00 33.24 H new ATOM 0 HG2 GLN A 53 17.311 6.293 -9.328 1.00 74.21 H new ATOM 0 HG3 GLN A 53 18.784 5.689 -8.595 1.00 74.21 H new ATOM 0 HE21 GLN A 53 17.797 7.704 -10.960 1.00 24.13 H new ATOM 0 HE22 GLN A 53 19.179 7.541 -12.048 1.00 24.13 H new ATOM 805 N THR A 54 15.703 5.737 -12.231 1.00 45.31 N ATOM 806 CA THR A 54 15.788 6.526 -13.454 1.00 35.12 C ATOM 807 C THR A 54 15.639 8.014 -13.160 1.00 13.24 C ATOM 808 O THR A 54 14.991 8.419 -12.194 1.00 22.12 O ATOM 809 CB THR A 54 14.709 6.104 -14.469 1.00 53.53 C ATOM 810 OG1 THR A 54 14.340 7.223 -15.284 1.00 75.42 O ATOM 811 CG2 THR A 54 13.479 5.561 -13.758 1.00 32.11 C ATOM 0 H THR A 54 14.862 5.904 -11.679 1.00 45.31 H new ATOM 0 HA THR A 54 16.773 6.341 -13.883 1.00 35.12 H new ATOM 0 HB THR A 54 15.122 5.316 -15.099 1.00 53.53 H new ATOM 0 HG1 THR A 54 13.364 7.308 -15.300 1.00 75.42 H new ATOM 0 HG21 THR A 54 12.731 5.270 -14.496 1.00 32.11 H new ATOM 0 HG22 THR A 54 13.758 4.692 -13.161 1.00 32.11 H new ATOM 0 HG23 THR A 54 13.065 6.331 -13.107 1.00 32.11 H new ATOM 819 N PRO A 55 16.251 8.851 -14.011 1.00 32.41 N ATOM 820 CA PRO A 55 16.199 10.308 -13.863 1.00 45.10 C ATOM 821 C PRO A 55 14.813 10.872 -14.153 1.00 35.32 C ATOM 822 O PRO A 55 14.191 10.531 -15.159 1.00 74.41 O ATOM 823 CB PRO A 55 17.207 10.806 -14.903 1.00 32.25 C ATOM 824 CG PRO A 55 17.258 9.726 -15.928 1.00 12.32 C ATOM 825 CD PRO A 55 17.040 8.438 -15.184 1.00 32.13 C ATOM 0 HA PRO A 55 16.425 10.622 -12.844 1.00 45.10 H new ATOM 0 HB2 PRO A 55 16.890 11.752 -15.341 1.00 32.25 H new ATOM 0 HB3 PRO A 55 18.187 10.974 -14.456 1.00 32.25 H new ATOM 0 HG2 PRO A 55 16.490 9.873 -16.688 1.00 12.32 H new ATOM 0 HG3 PRO A 55 18.219 9.722 -16.443 1.00 12.32 H new ATOM 0 HD2 PRO A 55 16.505 7.709 -15.792 1.00 32.13 H new ATOM 0 HD3 PRO A 55 17.984 7.978 -14.892 1.00 32.13 H new ATOM 833 N VAL A 56 14.333 11.737 -13.265 1.00 32.21 N ATOM 834 CA VAL A 56 13.020 12.349 -13.426 1.00 55.15 C ATOM 835 C VAL A 56 13.015 13.784 -12.912 1.00 43.21 C ATOM 836 O VAL A 56 12.497 14.688 -13.567 1.00 71.05 O ATOM 837 CB VAL A 56 11.932 11.547 -12.688 1.00 14.34 C ATOM 838 CG1 VAL A 56 12.058 11.736 -11.184 1.00 15.44 C ATOM 839 CG2 VAL A 56 10.548 11.956 -13.171 1.00 4.33 C ATOM 0 H VAL A 56 14.834 12.030 -12.426 1.00 32.21 H new ATOM 0 HA VAL A 56 12.800 12.348 -14.494 1.00 55.15 H new ATOM 0 HB VAL A 56 12.071 10.489 -12.911 1.00 14.34 H new ATOM 0 HG11 VAL A 56 11.281 11.162 -10.679 1.00 15.44 H new ATOM 0 HG12 VAL A 56 13.037 11.389 -10.855 1.00 15.44 H new ATOM 0 HG13 VAL A 56 11.946 12.792 -10.939 1.00 15.44 H new ATOM 0 HG21 VAL A 56 9.792 11.379 -12.639 1.00 4.33 H new ATOM 0 HG22 VAL A 56 10.395 13.018 -12.980 1.00 4.33 H new ATOM 0 HG23 VAL A 56 10.464 11.764 -14.241 1.00 4.33 H new TER 849 VAL A 56