USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=18 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= -0.502 F(o=-1.4,f=-0.51) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc= -0.0102 F(o=-1.3,f=-0.51) USER MOD Set 2.1: A 11 ASN : amide:sc= -2.57 K(o=-2.4,f=-4.4!) USER MOD Set 2.2: A 28 SER OG : rot 39:sc= 0.156 USER MOD Single : A 1 LYS N :NH3+ 173:sc= -0.277 (180deg=-0.49) USER MOD Single : A 1 LYS NZ :NH3+ -126:sc= -0.33 (180deg=-1.38!) USER MOD Single : A 7 SER OG : rot 120:sc= -0.34 USER MOD Single : A 9 LYS NZ :NH3+ -164:sc= -0.101 (180deg=-0.563) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.194 F(o=-1.2,f=-0.19) USER MOD Single : A 12 THR OG1 : rot -74:sc= 1.19 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 93:sc= 1.78 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= -0.123 (180deg=-0.533) USER MOD Single : A 21 ASN : amide:sc= -1.96 X(o=-2,f=-2.2!) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.147 F(o=-1,f=-0.15) USER MOD Single : A 25 ASN : amide:sc= -0.19 X(o=-0.19,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.475 F(o=-1.2,f=-0.48) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.147 F(o=-2,f=-0.15) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -3.31! C(o=-3.3!,f=-2.8!) USER MOD Single : A 54 THR OG1 : rot 120:sc= -0.972 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.505 -1.156 -1.013 1.00 42.32 N ATOM 2 CA LYS A 1 3.650 -1.433 -0.154 1.00 45.24 C ATOM 3 C LYS A 1 4.508 -2.552 -0.736 1.00 4.12 C ATOM 4 O LYS A 1 4.997 -3.415 -0.007 1.00 23.41 O ATOM 5 CB LYS A 1 3.180 -1.814 1.251 1.00 73.30 C ATOM 6 CG LYS A 1 2.099 -2.881 1.262 1.00 72.24 C ATOM 7 CD LYS A 1 0.717 -2.274 1.436 1.00 41.53 C ATOM 8 CE LYS A 1 0.518 -1.735 2.844 1.00 5.12 C ATOM 9 NZ LYS A 1 0.651 -0.253 2.895 1.00 4.50 N ATOM 0 H1 LYS A 1 1.874 -0.477 -0.542 1.00 42.32 H new ATOM 0 H2 LYS A 1 2.836 -0.754 -1.913 1.00 42.32 H new ATOM 0 H3 LYS A 1 1.988 -2.039 -1.198 1.00 42.32 H new ATOM 0 HA LYS A 1 4.255 -0.528 -0.094 1.00 45.24 H new ATOM 0 HB2 LYS A 1 4.035 -2.168 1.827 1.00 73.30 H new ATOM 0 HB3 LYS A 1 2.804 -0.923 1.754 1.00 73.30 H new ATOM 0 HG2 LYS A 1 2.135 -3.446 0.330 1.00 72.24 H new ATOM 0 HG3 LYS A 1 2.292 -3.587 2.070 1.00 72.24 H new ATOM 0 HD2 LYS A 1 0.579 -1.469 0.714 1.00 41.53 H new ATOM 0 HD3 LYS A 1 -0.042 -3.027 1.223 1.00 41.53 H new ATOM 0 HE2 LYS A 1 -0.468 -2.024 3.207 1.00 5.12 H new ATOM 0 HE3 LYS A 1 1.249 -2.188 3.513 1.00 5.12 H new ATOM 0 HZ1 LYS A 1 1.358 0.008 3.612 1.00 4.50 H new ATOM 0 HZ2 LYS A 1 0.955 0.100 1.965 1.00 4.50 H new ATOM 0 HZ3 LYS A 1 -0.266 0.170 3.143 1.00 4.50 H new ATOM 23 N PHE A 2 4.689 -2.530 -2.052 1.00 74.12 N ATOM 24 CA PHE A 2 5.488 -3.543 -2.731 1.00 44.03 C ATOM 25 C PHE A 2 6.890 -3.019 -3.031 1.00 54.52 C ATOM 26 O PHE A 2 7.728 -3.733 -3.579 1.00 32.32 O ATOM 27 CB PHE A 2 4.805 -3.977 -4.030 1.00 1.42 C ATOM 28 CG PHE A 2 5.101 -3.074 -5.193 1.00 52.12 C ATOM 29 CD1 PHE A 2 4.220 -2.064 -5.545 1.00 75.33 C ATOM 30 CD2 PHE A 2 6.260 -3.235 -5.935 1.00 72.22 C ATOM 31 CE1 PHE A 2 4.489 -1.232 -6.615 1.00 52.51 C ATOM 32 CE2 PHE A 2 6.535 -2.405 -7.006 1.00 35.34 C ATOM 33 CZ PHE A 2 5.647 -1.403 -7.347 1.00 24.12 C ATOM 0 H PHE A 2 4.293 -1.821 -2.670 1.00 74.12 H new ATOM 0 HA PHE A 2 5.575 -4.405 -2.069 1.00 44.03 H new ATOM 0 HB2 PHE A 2 5.122 -4.990 -4.277 1.00 1.42 H new ATOM 0 HB3 PHE A 2 3.727 -4.010 -3.871 1.00 1.42 H new ATOM 0 HD1 PHE A 2 3.312 -1.925 -4.976 1.00 75.33 H new ATOM 0 HD2 PHE A 2 6.957 -4.018 -5.674 1.00 72.22 H new ATOM 0 HE1 PHE A 2 3.794 -0.449 -6.878 1.00 52.51 H new ATOM 0 HE2 PHE A 2 7.443 -2.540 -7.575 1.00 35.34 H new ATOM 0 HZ PHE A 2 5.858 -0.755 -8.185 1.00 24.12 H new ATOM 43 N GLY A 3 7.136 -1.763 -2.668 1.00 74.22 N ATOM 44 CA GLY A 3 8.435 -1.163 -2.907 1.00 22.22 C ATOM 45 C GLY A 3 9.556 -2.184 -2.895 1.00 51.31 C ATOM 46 O GLY A 3 9.609 -3.048 -2.021 1.00 0.20 O ATOM 0 H GLY A 3 6.459 -1.151 -2.213 1.00 74.22 H new ATOM 0 HA2 GLY A 3 8.424 -0.651 -3.869 1.00 22.22 H new ATOM 0 HA3 GLY A 3 8.628 -0.407 -2.146 1.00 22.22 H new ATOM 50 N GLY A 4 10.454 -2.085 -3.870 1.00 65.23 N ATOM 51 CA GLY A 4 11.566 -3.015 -3.951 1.00 42.53 C ATOM 52 C GLY A 4 12.911 -2.317 -3.894 1.00 14.41 C ATOM 53 O GLY A 4 12.977 -1.096 -3.753 1.00 23.10 O ATOM 0 H GLY A 4 10.432 -1.378 -4.605 1.00 65.23 H new ATOM 0 HA2 GLY A 4 11.497 -3.731 -3.132 1.00 42.53 H new ATOM 0 HA3 GLY A 4 11.494 -3.583 -4.879 1.00 42.53 H new ATOM 57 N GLU A 5 13.984 -3.093 -4.002 1.00 20.41 N ATOM 58 CA GLU A 5 15.333 -2.541 -3.959 1.00 30.42 C ATOM 59 C GLU A 5 16.024 -2.687 -5.311 1.00 60.35 C ATOM 60 O GLU A 5 15.698 -3.580 -6.095 1.00 3.21 O ATOM 61 CB GLU A 5 16.158 -3.237 -2.874 1.00 63.24 C ATOM 62 CG GLU A 5 15.405 -3.435 -1.569 1.00 64.15 C ATOM 63 CD GLU A 5 16.289 -3.978 -0.463 1.00 12.52 C ATOM 64 OE1 GLU A 5 16.803 -3.167 0.336 1.00 42.20 O ATOM 65 OE2 GLU A 5 16.466 -5.212 -0.395 1.00 40.34 O ATOM 0 H GLU A 5 13.946 -4.105 -4.120 1.00 20.41 H new ATOM 0 HA GLU A 5 15.257 -1.480 -3.723 1.00 30.42 H new ATOM 0 HB2 GLU A 5 16.486 -4.208 -3.245 1.00 63.24 H new ATOM 0 HB3 GLU A 5 17.056 -2.650 -2.680 1.00 63.24 H new ATOM 0 HG2 GLU A 5 14.977 -2.484 -1.253 1.00 64.15 H new ATOM 0 HG3 GLU A 5 14.573 -4.120 -1.734 1.00 64.15 H new ATOM 72 N CYS A 6 16.980 -1.804 -5.579 1.00 52.23 N ATOM 73 CA CYS A 6 17.717 -1.832 -6.837 1.00 1.34 C ATOM 74 C CYS A 6 19.209 -2.034 -6.588 1.00 1.22 C ATOM 75 O CYS A 6 19.770 -1.490 -5.636 1.00 54.24 O ATOM 76 CB CYS A 6 17.490 -0.534 -7.614 1.00 53.03 C ATOM 77 SG CYS A 6 18.111 -0.575 -9.326 1.00 52.44 S ATOM 0 H CYS A 6 17.263 -1.060 -4.941 1.00 52.23 H new ATOM 0 HA CYS A 6 17.348 -2.670 -7.428 1.00 1.34 H new ATOM 0 HB2 CYS A 6 16.422 -0.315 -7.631 1.00 53.03 H new ATOM 0 HB3 CYS A 6 17.975 0.285 -7.082 1.00 53.03 H new ATOM 82 N SER A 7 19.846 -2.819 -7.450 1.00 61.42 N ATOM 83 CA SER A 7 21.272 -3.097 -7.323 1.00 1.54 C ATOM 84 C SER A 7 22.086 -2.194 -8.245 1.00 75.14 C ATOM 85 O SER A 7 21.588 -1.724 -9.269 1.00 44.45 O ATOM 86 CB SER A 7 21.559 -4.565 -7.644 1.00 14.42 C ATOM 87 OG SER A 7 22.949 -4.834 -7.602 1.00 2.11 O ATOM 0 H SER A 7 19.397 -3.274 -8.245 1.00 61.42 H new ATOM 0 HA SER A 7 21.565 -2.895 -6.293 1.00 1.54 H new ATOM 0 HB2 SER A 7 21.040 -5.205 -6.930 1.00 14.42 H new ATOM 0 HB3 SER A 7 21.168 -4.807 -8.632 1.00 14.42 H new ATOM 0 HG SER A 7 23.130 -5.517 -6.923 1.00 2.11 H new ATOM 93 N LEU A 8 23.339 -1.957 -7.876 1.00 1.34 N ATOM 94 CA LEU A 8 24.224 -1.111 -8.669 1.00 52.41 C ATOM 95 C LEU A 8 24.827 -1.893 -9.832 1.00 10.44 C ATOM 96 O LEU A 8 24.704 -1.497 -10.991 1.00 11.21 O ATOM 97 CB LEU A 8 25.338 -0.539 -7.791 1.00 24.30 C ATOM 98 CG LEU A 8 26.497 0.132 -8.529 1.00 63.43 C ATOM 99 CD1 LEU A 8 25.984 0.921 -9.724 1.00 31.33 C ATOM 100 CD2 LEU A 8 27.278 1.035 -7.586 1.00 43.55 C ATOM 0 H LEU A 8 23.766 -2.339 -7.032 1.00 1.34 H new ATOM 0 HA LEU A 8 23.633 -0.290 -9.075 1.00 52.41 H new ATOM 0 HB2 LEU A 8 24.898 0.189 -7.109 1.00 24.30 H new ATOM 0 HB3 LEU A 8 25.742 -1.346 -7.179 1.00 24.30 H new ATOM 0 HG LEU A 8 27.168 -0.645 -8.895 1.00 63.43 H new ATOM 0 HD11 LEU A 8 26.823 1.391 -10.237 1.00 31.33 H new ATOM 0 HD12 LEU A 8 25.470 0.248 -10.411 1.00 31.33 H new ATOM 0 HD13 LEU A 8 25.291 1.689 -9.382 1.00 31.33 H new ATOM 0 HD21 LEU A 8 28.099 1.504 -8.128 1.00 43.55 H new ATOM 0 HD22 LEU A 8 26.617 1.806 -7.190 1.00 43.55 H new ATOM 0 HD23 LEU A 8 27.678 0.443 -6.763 1.00 43.55 H new ATOM 112 N LYS A 9 25.478 -3.007 -9.514 1.00 11.51 N ATOM 113 CA LYS A 9 26.098 -3.848 -10.531 1.00 12.50 C ATOM 114 C LYS A 9 25.117 -4.899 -11.039 1.00 72.14 C ATOM 115 O LYS A 9 25.104 -5.229 -12.226 1.00 3.31 O ATOM 116 CB LYS A 9 27.346 -4.530 -9.967 1.00 0.24 C ATOM 117 CG LYS A 9 27.126 -5.172 -8.608 1.00 63.41 C ATOM 118 CD LYS A 9 27.636 -4.287 -7.483 1.00 51.13 C ATOM 119 CE LYS A 9 29.151 -4.159 -7.518 1.00 1.41 C ATOM 120 NZ LYS A 9 29.820 -5.489 -7.552 1.00 53.23 N ATOM 0 H LYS A 9 25.590 -3.348 -8.559 1.00 11.51 H new ATOM 0 HA LYS A 9 26.386 -3.211 -11.367 1.00 12.50 H new ATOM 0 HB2 LYS A 9 27.682 -5.292 -10.670 1.00 0.24 H new ATOM 0 HB3 LYS A 9 28.147 -3.795 -9.887 1.00 0.24 H new ATOM 0 HG2 LYS A 9 26.063 -5.367 -8.465 1.00 63.41 H new ATOM 0 HG3 LYS A 9 27.635 -6.135 -8.573 1.00 63.41 H new ATOM 0 HD2 LYS A 9 27.184 -3.298 -7.563 1.00 51.13 H new ATOM 0 HD3 LYS A 9 27.327 -4.702 -6.524 1.00 51.13 H new ATOM 0 HE2 LYS A 9 29.446 -3.582 -8.394 1.00 1.41 H new ATOM 0 HE3 LYS A 9 29.489 -3.605 -6.642 1.00 1.41 H new ATOM 0 HZ1 LYS A 9 30.824 -5.379 -7.304 1.00 53.23 H new ATOM 0 HZ2 LYS A 9 29.363 -6.125 -6.868 1.00 53.23 H new ATOM 0 HZ3 LYS A 9 29.741 -5.893 -8.507 1.00 53.23 H new ATOM 134 N HIS A 10 24.295 -5.422 -10.135 1.00 12.42 N ATOM 135 CA HIS A 10 23.308 -6.435 -10.493 1.00 4.42 C ATOM 136 C HIS A 10 21.956 -5.794 -10.792 1.00 63.44 C ATOM 137 O HIS A 10 20.920 -6.455 -10.737 1.00 61.22 O ATOM 138 CB HIS A 10 23.163 -7.457 -9.365 1.00 2.52 C ATOM 139 CG HIS A 10 24.441 -8.162 -9.027 1.00 53.52 C ATOM 140 ND1 HIS A 10 25.420 -7.847 -8.147 1.00 13.44 N flip ATOM 141 CD2 HIS A 10 24.831 -9.341 -9.627 1.00 50.55 C flip ATOM 142 CE1 HIS A 10 26.373 -8.831 -8.230 1.00 33.21 C flip ATOM 143 NE2 HIS A 10 25.994 -9.721 -9.129 1.00 24.44 N flip ATOM 0 H HIS A 10 24.293 -5.161 -9.149 1.00 12.42 H new ATOM 0 HA HIS A 10 23.656 -6.944 -11.392 1.00 4.42 H new ATOM 0 HB2 HIS A 10 22.790 -6.952 -8.474 1.00 2.52 H new ATOM 0 HB3 HIS A 10 22.414 -8.196 -9.650 1.00 2.52 H new ATOM 0 HD2 HIS A 10 24.273 -9.871 -10.385 1.00 50.55 H new ATOM 0 HE1 HIS A 10 27.285 -8.871 -7.653 1.00 33.21 H new ATOM 0 HE2 HIS A 10 26.511 -10.559 -9.394 1.00 24.44 H new ATOM 151 N ASN A 11 21.975 -4.504 -11.109 1.00 2.43 N ATOM 152 CA ASN A 11 20.750 -3.774 -11.416 1.00 4.14 C ATOM 153 C ASN A 11 19.559 -4.723 -11.505 1.00 65.34 C ATOM 154 O ASN A 11 19.168 -5.146 -12.594 1.00 1.10 O ATOM 155 CB ASN A 11 20.905 -3.006 -12.730 1.00 21.20 C ATOM 156 CG ASN A 11 19.784 -2.009 -12.953 1.00 24.05 C ATOM 157 OD1 ASN A 11 19.447 -1.228 -12.062 1.00 64.24 O ATOM 158 ND2 ASN A 11 19.201 -2.031 -14.145 1.00 71.52 N ATOM 0 H ASN A 11 22.825 -3.942 -11.160 1.00 2.43 H new ATOM 0 HA ASN A 11 20.567 -3.065 -10.609 1.00 4.14 H new ATOM 0 HB2 ASN A 11 21.860 -2.481 -12.730 1.00 21.20 H new ATOM 0 HB3 ASN A 11 20.930 -3.712 -13.560 1.00 21.20 H new ATOM 0 HD21 ASN A 11 18.441 -1.383 -14.353 1.00 71.52 H new ATOM 0 HD22 ASN A 11 19.513 -2.695 -14.853 1.00 71.52 H new ATOM 165 N THR A 12 18.986 -5.055 -10.353 1.00 33.01 N ATOM 166 CA THR A 12 17.840 -5.954 -10.300 1.00 61.44 C ATOM 167 C THR A 12 16.724 -5.373 -9.441 1.00 34.02 C ATOM 168 O THR A 12 16.948 -4.457 -8.649 1.00 25.32 O ATOM 169 CB THR A 12 18.235 -7.335 -9.744 1.00 21.33 C ATOM 170 OG1 THR A 12 19.289 -7.194 -8.785 1.00 44.22 O ATOM 171 CG2 THR A 12 18.682 -8.263 -10.864 1.00 1.43 C ATOM 0 H THR A 12 19.297 -4.715 -9.443 1.00 33.01 H new ATOM 0 HA THR A 12 17.483 -6.071 -11.323 1.00 61.44 H new ATOM 0 HB THR A 12 17.360 -7.771 -9.261 1.00 21.33 H new ATOM 0 HG1 THR A 12 20.129 -6.998 -9.249 1.00 44.22 H new ATOM 0 HG21 THR A 12 18.956 -9.232 -10.446 1.00 1.43 H new ATOM 0 HG22 THR A 12 17.867 -8.392 -11.576 1.00 1.43 H new ATOM 0 HG23 THR A 12 19.544 -7.831 -11.373 1.00 1.43 H new ATOM 179 N CYS A 13 15.519 -5.911 -9.601 1.00 51.50 N ATOM 180 CA CYS A 13 14.366 -5.446 -8.839 1.00 41.54 C ATOM 181 C CYS A 13 13.774 -6.577 -8.004 1.00 54.12 C ATOM 182 O CYS A 13 13.488 -7.659 -8.517 1.00 61.44 O ATOM 183 CB CYS A 13 13.301 -4.880 -9.781 1.00 31.11 C ATOM 184 SG CYS A 13 13.461 -3.093 -10.097 1.00 34.13 S ATOM 0 H CYS A 13 15.316 -6.670 -10.252 1.00 51.50 H new ATOM 0 HA CYS A 13 14.701 -4.658 -8.165 1.00 41.54 H new ATOM 0 HB2 CYS A 13 13.352 -5.412 -10.731 1.00 31.11 H new ATOM 0 HB3 CYS A 13 12.316 -5.076 -9.358 1.00 31.11 H new ATOM 189 N THR A 14 13.591 -6.319 -6.713 1.00 12.21 N ATOM 190 CA THR A 14 13.034 -7.314 -5.806 1.00 35.21 C ATOM 191 C THR A 14 11.894 -6.728 -4.979 1.00 65.44 C ATOM 192 O THR A 14 12.107 -5.843 -4.151 1.00 24.14 O ATOM 193 CB THR A 14 14.109 -7.872 -4.855 1.00 11.04 C ATOM 194 OG1 THR A 14 15.217 -8.374 -5.609 1.00 65.30 O ATOM 195 CG2 THR A 14 13.538 -8.980 -3.983 1.00 61.51 C ATOM 0 H THR A 14 13.821 -5.428 -6.272 1.00 12.21 H new ATOM 0 HA THR A 14 12.651 -8.125 -6.425 1.00 35.21 H new ATOM 0 HB THR A 14 14.447 -7.062 -4.209 1.00 11.04 H new ATOM 0 HG1 THR A 14 15.897 -8.725 -4.997 1.00 65.30 H new ATOM 0 HG21 THR A 14 14.316 -9.358 -3.320 1.00 61.51 H new ATOM 0 HG22 THR A 14 12.714 -8.587 -3.388 1.00 61.51 H new ATOM 0 HG23 THR A 14 13.175 -9.790 -4.615 1.00 61.51 H new ATOM 203 N TYR A 15 10.685 -7.228 -5.209 1.00 64.03 N ATOM 204 CA TYR A 15 9.512 -6.752 -4.487 1.00 32.45 C ATOM 205 C TYR A 15 8.740 -7.917 -3.874 1.00 23.33 C ATOM 206 O TYR A 15 8.969 -9.078 -4.216 1.00 64.13 O ATOM 207 CB TYR A 15 8.599 -5.957 -5.421 1.00 72.12 C ATOM 208 CG TYR A 15 8.113 -6.751 -6.613 1.00 12.21 C ATOM 209 CD1 TYR A 15 6.825 -7.272 -6.647 1.00 1.13 C ATOM 210 CD2 TYR A 15 8.941 -6.981 -7.704 1.00 42.43 C ATOM 211 CE1 TYR A 15 6.377 -7.998 -7.733 1.00 32.41 C ATOM 212 CE2 TYR A 15 8.501 -7.705 -8.795 1.00 51.53 C ATOM 213 CZ TYR A 15 7.218 -8.211 -8.805 1.00 22.51 C ATOM 214 OH TYR A 15 6.776 -8.934 -9.889 1.00 63.42 O ATOM 0 H TYR A 15 10.492 -7.963 -5.890 1.00 64.03 H new ATOM 0 HA TYR A 15 9.853 -6.101 -3.682 1.00 32.45 H new ATOM 0 HB2 TYR A 15 7.737 -5.601 -4.857 1.00 72.12 H new ATOM 0 HB3 TYR A 15 9.134 -5.076 -5.776 1.00 72.12 H new ATOM 0 HD1 TYR A 15 6.163 -7.106 -5.810 1.00 1.13 H new ATOM 0 HD2 TYR A 15 9.947 -6.587 -7.699 1.00 42.43 H new ATOM 0 HE1 TYR A 15 5.373 -8.397 -7.743 1.00 32.41 H new ATOM 0 HE2 TYR A 15 9.158 -7.874 -9.635 1.00 51.53 H new ATOM 0 HH TYR A 15 6.412 -8.323 -10.563 1.00 63.42 H new ATOM 224 N LEU A 16 7.824 -7.599 -2.966 1.00 25.13 N ATOM 225 CA LEU A 16 7.017 -8.618 -2.304 1.00 12.11 C ATOM 226 C LEU A 16 5.530 -8.310 -2.445 1.00 35.21 C ATOM 227 O LEU A 16 5.056 -7.265 -2.000 1.00 54.51 O ATOM 228 CB LEU A 16 7.392 -8.712 -0.824 1.00 33.02 C ATOM 229 CG LEU A 16 7.177 -7.445 0.005 1.00 75.20 C ATOM 230 CD1 LEU A 16 5.939 -7.582 0.878 1.00 72.31 C ATOM 231 CD2 LEU A 16 8.402 -7.151 0.857 1.00 4.31 C ATOM 0 H LEU A 16 7.622 -6.644 -2.671 1.00 25.13 H new ATOM 0 HA LEU A 16 7.219 -9.575 -2.785 1.00 12.11 H new ATOM 0 HB2 LEU A 16 6.814 -9.519 -0.374 1.00 33.02 H new ATOM 0 HB3 LEU A 16 8.442 -8.995 -0.753 1.00 33.02 H new ATOM 0 HG LEU A 16 7.025 -6.609 -0.678 1.00 75.20 H new ATOM 0 HD11 LEU A 16 5.802 -6.671 1.461 1.00 72.31 H new ATOM 0 HD12 LEU A 16 5.065 -7.744 0.247 1.00 72.31 H new ATOM 0 HD13 LEU A 16 6.062 -8.429 1.553 1.00 72.31 H new ATOM 0 HD21 LEU A 16 8.231 -6.246 1.440 1.00 4.31 H new ATOM 0 HD22 LEU A 16 8.586 -7.988 1.531 1.00 4.31 H new ATOM 0 HD23 LEU A 16 9.269 -7.008 0.211 1.00 4.31 H new ATOM 243 N LYS A 17 4.797 -9.229 -3.065 1.00 51.11 N ATOM 244 CA LYS A 17 3.362 -9.059 -3.262 1.00 42.13 C ATOM 245 C LYS A 17 2.573 -9.869 -2.239 1.00 14.41 C ATOM 246 O LYS A 17 2.309 -11.053 -2.440 1.00 72.32 O ATOM 247 CB LYS A 17 2.967 -9.483 -4.679 1.00 24.34 C ATOM 248 CG LYS A 17 1.468 -9.468 -4.923 1.00 3.14 C ATOM 249 CD LYS A 17 0.945 -10.852 -5.267 1.00 21.42 C ATOM 250 CE LYS A 17 1.260 -11.225 -6.708 1.00 14.34 C ATOM 251 NZ LYS A 17 1.624 -12.662 -6.842 1.00 62.31 N ATOM 0 H LYS A 17 5.173 -10.100 -3.440 1.00 51.11 H new ATOM 0 HA LYS A 17 3.124 -8.004 -3.126 1.00 42.13 H new ATOM 0 HB2 LYS A 17 3.450 -8.819 -5.396 1.00 24.34 H new ATOM 0 HB3 LYS A 17 3.347 -10.487 -4.868 1.00 24.34 H new ATOM 0 HG2 LYS A 17 0.958 -9.096 -4.035 1.00 3.14 H new ATOM 0 HG3 LYS A 17 1.238 -8.779 -5.735 1.00 3.14 H new ATOM 0 HD2 LYS A 17 1.388 -11.587 -4.595 1.00 21.42 H new ATOM 0 HD3 LYS A 17 -0.133 -10.884 -5.109 1.00 21.42 H new ATOM 0 HE2 LYS A 17 0.396 -11.009 -7.336 1.00 14.34 H new ATOM 0 HE3 LYS A 17 2.081 -10.607 -7.072 1.00 14.34 H new ATOM 0 HZ1 LYS A 17 1.831 -12.876 -7.838 1.00 62.31 H new ATOM 0 HZ2 LYS A 17 2.464 -12.863 -6.263 1.00 62.31 H new ATOM 0 HZ3 LYS A 17 0.831 -13.253 -6.519 1.00 62.31 H new ATOM 265 N GLY A 18 2.197 -9.220 -1.140 1.00 74.54 N ATOM 266 CA GLY A 18 1.440 -9.896 -0.103 1.00 33.12 C ATOM 267 C GLY A 18 2.327 -10.458 0.990 1.00 4.51 C ATOM 268 O GLY A 18 2.676 -9.755 1.938 1.00 64.20 O ATOM 0 H GLY A 18 2.403 -8.239 -0.950 1.00 74.54 H new ATOM 0 HA2 GLY A 18 0.727 -9.198 0.335 1.00 33.12 H new ATOM 0 HA3 GLY A 18 0.861 -10.705 -0.549 1.00 33.12 H new ATOM 272 N GLY A 19 2.693 -11.729 0.859 1.00 33.31 N ATOM 273 CA GLY A 19 3.540 -12.364 1.852 1.00 43.44 C ATOM 274 C GLY A 19 4.657 -13.177 1.226 1.00 14.45 C ATOM 275 O GLY A 19 5.129 -14.151 1.812 1.00 35.33 O ATOM 0 H GLY A 19 2.418 -12.331 0.083 1.00 33.31 H new ATOM 0 HA2 GLY A 19 3.970 -11.601 2.500 1.00 43.44 H new ATOM 0 HA3 GLY A 19 2.932 -13.013 2.483 1.00 43.44 H new ATOM 279 N LYS A 20 5.080 -12.777 0.032 1.00 31.01 N ATOM 280 CA LYS A 20 6.147 -13.475 -0.675 1.00 5.34 C ATOM 281 C LYS A 20 6.950 -12.508 -1.539 1.00 4.31 C ATOM 282 O LYS A 20 6.393 -11.595 -2.148 1.00 21.55 O ATOM 283 CB LYS A 20 5.566 -14.591 -1.545 1.00 62.11 C ATOM 284 CG LYS A 20 4.281 -14.202 -2.254 1.00 74.45 C ATOM 285 CD LYS A 20 3.056 -14.589 -1.442 1.00 24.51 C ATOM 286 CE LYS A 20 2.943 -16.099 -1.290 1.00 12.45 C ATOM 287 NZ LYS A 20 3.061 -16.799 -2.599 1.00 10.34 N ATOM 0 H LYS A 20 4.700 -11.973 -0.467 1.00 31.01 H new ATOM 0 HA LYS A 20 6.815 -13.912 0.067 1.00 5.34 H new ATOM 0 HB2 LYS A 20 6.307 -14.884 -2.289 1.00 62.11 H new ATOM 0 HB3 LYS A 20 5.377 -15.465 -0.922 1.00 62.11 H new ATOM 0 HG2 LYS A 20 4.275 -13.127 -2.433 1.00 74.45 H new ATOM 0 HG3 LYS A 20 4.241 -14.688 -3.229 1.00 74.45 H new ATOM 0 HD2 LYS A 20 3.110 -14.126 -0.457 1.00 24.51 H new ATOM 0 HD3 LYS A 20 2.160 -14.203 -1.927 1.00 24.51 H new ATOM 0 HE2 LYS A 20 3.722 -16.455 -0.616 1.00 12.45 H new ATOM 0 HE3 LYS A 20 1.986 -16.347 -0.831 1.00 12.45 H new ATOM 0 HZ1 LYS A 20 2.731 -17.780 -2.499 1.00 10.34 H new ATOM 0 HZ2 LYS A 20 2.480 -16.309 -3.308 1.00 10.34 H new ATOM 0 HZ3 LYS A 20 4.055 -16.797 -2.905 1.00 10.34 H new ATOM 301 N ASN A 21 8.262 -12.715 -1.589 1.00 23.15 N ATOM 302 CA ASN A 21 9.142 -11.862 -2.379 1.00 54.25 C ATOM 303 C ASN A 21 9.394 -12.468 -3.757 1.00 33.24 C ATOM 304 O ASN A 21 9.318 -13.684 -3.935 1.00 23.44 O ATOM 305 CB ASN A 21 10.471 -11.650 -1.652 1.00 31.10 C ATOM 306 CG ASN A 21 10.427 -10.471 -0.699 1.00 30.31 C ATOM 307 OD1 ASN A 21 9.772 -10.525 0.342 1.00 1.52 O ATOM 308 ND2 ASN A 21 11.126 -9.399 -1.052 1.00 40.21 N ATOM 0 H ASN A 21 8.739 -13.467 -1.091 1.00 23.15 H new ATOM 0 HA ASN A 21 8.650 -10.898 -2.510 1.00 54.25 H new ATOM 0 HB2 ASN A 21 10.727 -12.553 -1.097 1.00 31.10 H new ATOM 0 HB3 ASN A 21 11.262 -11.492 -2.385 1.00 31.10 H new ATOM 0 HD21 ASN A 21 11.135 -8.575 -0.451 1.00 40.21 H new ATOM 0 HD22 ASN A 21 11.654 -9.399 -1.924 1.00 40.21 H new ATOM 315 N HIS A 22 9.694 -11.612 -4.728 1.00 61.22 N ATOM 316 CA HIS A 22 9.959 -12.063 -6.090 1.00 31.43 C ATOM 317 C HIS A 22 11.245 -11.443 -6.627 1.00 51.23 C ATOM 318 O HIS A 22 11.797 -10.518 -6.030 1.00 60.54 O ATOM 319 CB HIS A 22 8.786 -11.708 -7.004 1.00 63.23 C ATOM 320 CG HIS A 22 7.479 -12.282 -6.552 1.00 13.40 C ATOM 321 ND1 HIS A 22 6.757 -12.062 -5.428 1.00 51.11 N flip ATOM 322 CD2 HIS A 22 6.765 -13.202 -7.290 1.00 40.32 C flip ATOM 323 CE1 HIS A 22 5.631 -12.844 -5.508 1.00 12.02 C flip ATOM 324 NE2 HIS A 22 5.660 -13.522 -6.641 1.00 23.15 N flip ATOM 0 H HIS A 22 9.760 -10.603 -4.598 1.00 61.22 H new ATOM 0 HA HIS A 22 10.080 -13.146 -6.071 1.00 31.43 H new ATOM 0 HB2 HIS A 22 8.696 -10.623 -7.062 1.00 63.23 H new ATOM 0 HB3 HIS A 22 9.001 -12.064 -8.012 1.00 63.23 H new ATOM 0 HD2 HIS A 22 7.063 -13.599 -8.249 1.00 40.32 H new ATOM 0 HE1 HIS A 22 4.849 -12.896 -4.765 1.00 12.02 H new ATOM 0 HE2 HIS A 22 4.950 -14.181 -6.961 1.00 23.15 H new ATOM 332 N VAL A 23 11.717 -11.958 -7.758 1.00 42.11 N ATOM 333 CA VAL A 23 12.938 -11.454 -8.376 1.00 72.33 C ATOM 334 C VAL A 23 12.710 -11.113 -9.845 1.00 31.24 C ATOM 335 O VAL A 23 12.120 -11.895 -10.590 1.00 50.05 O ATOM 336 CB VAL A 23 14.084 -12.478 -8.270 1.00 41.43 C ATOM 337 CG1 VAL A 23 15.332 -11.956 -8.967 1.00 74.43 C ATOM 338 CG2 VAL A 23 14.374 -12.803 -6.813 1.00 3.11 C ATOM 0 H VAL A 23 11.273 -12.724 -8.265 1.00 42.11 H new ATOM 0 HA VAL A 23 13.217 -10.550 -7.835 1.00 72.33 H new ATOM 0 HB VAL A 23 13.775 -13.397 -8.769 1.00 41.43 H new ATOM 0 HG11 VAL A 23 16.131 -12.692 -8.882 1.00 74.43 H new ATOM 0 HG12 VAL A 23 15.113 -11.778 -10.020 1.00 74.43 H new ATOM 0 HG13 VAL A 23 15.647 -11.023 -8.499 1.00 74.43 H new ATOM 0 HG21 VAL A 23 15.186 -13.528 -6.757 1.00 3.11 H new ATOM 0 HG22 VAL A 23 14.663 -11.893 -6.288 1.00 3.11 H new ATOM 0 HG23 VAL A 23 13.481 -13.222 -6.349 1.00 3.11 H new ATOM 348 N VAL A 24 13.182 -9.940 -10.254 1.00 40.02 N ATOM 349 CA VAL A 24 13.031 -9.495 -11.634 1.00 65.05 C ATOM 350 C VAL A 24 14.240 -8.682 -12.085 1.00 11.24 C ATOM 351 O VAL A 24 14.884 -8.011 -11.279 1.00 61.04 O ATOM 352 CB VAL A 24 11.759 -8.646 -11.815 1.00 20.11 C ATOM 353 CG1 VAL A 24 10.546 -9.540 -12.025 1.00 41.41 C ATOM 354 CG2 VAL A 24 11.556 -7.730 -10.617 1.00 72.42 C ATOM 0 H VAL A 24 13.672 -9.281 -9.649 1.00 40.02 H new ATOM 0 HA VAL A 24 12.950 -10.392 -12.248 1.00 65.05 H new ATOM 0 HB VAL A 24 11.880 -8.025 -12.702 1.00 20.11 H new ATOM 0 HG11 VAL A 24 9.657 -8.923 -12.151 1.00 41.41 H new ATOM 0 HG12 VAL A 24 10.694 -10.150 -12.916 1.00 41.41 H new ATOM 0 HG13 VAL A 24 10.418 -10.189 -11.158 1.00 41.41 H new ATOM 0 HG21 VAL A 24 10.653 -7.137 -10.761 1.00 72.42 H new ATOM 0 HG22 VAL A 24 11.455 -8.330 -9.713 1.00 72.42 H new ATOM 0 HG23 VAL A 24 12.414 -7.065 -10.518 1.00 72.42 H new ATOM 364 N ASN A 25 14.541 -8.746 -13.377 1.00 63.35 N ATOM 365 CA ASN A 25 15.673 -8.016 -13.936 1.00 2.52 C ATOM 366 C ASN A 25 15.230 -6.662 -14.484 1.00 21.41 C ATOM 367 O ASN A 25 14.099 -6.508 -14.947 1.00 5.45 O ATOM 368 CB ASN A 25 16.339 -8.834 -15.044 1.00 31.02 C ATOM 369 CG ASN A 25 17.812 -8.507 -15.199 1.00 54.10 C ATOM 370 OD1 ASN A 25 18.676 -9.243 -14.723 1.00 11.24 O ATOM 371 ND2 ASN A 25 18.104 -7.398 -15.868 1.00 52.41 N ATOM 0 H ASN A 25 14.017 -9.296 -14.057 1.00 63.35 H new ATOM 0 HA ASN A 25 16.394 -7.847 -13.136 1.00 2.52 H new ATOM 0 HB2 ASN A 25 16.227 -9.896 -14.825 1.00 31.02 H new ATOM 0 HB3 ASN A 25 15.827 -8.647 -15.988 1.00 31.02 H new ATOM 0 HD21 ASN A 25 19.078 -7.126 -16.005 1.00 52.41 H new ATOM 0 HD22 ASN A 25 17.355 -6.818 -16.245 1.00 52.41 H new ATOM 378 N CYS A 26 16.129 -5.685 -14.429 1.00 72.11 N ATOM 379 CA CYS A 26 15.832 -4.345 -14.920 1.00 3.43 C ATOM 380 C CYS A 26 16.504 -4.098 -16.267 1.00 40.34 C ATOM 381 O CYS A 26 17.723 -4.202 -16.394 1.00 23.42 O ATOM 382 CB CYS A 26 16.294 -3.295 -13.907 1.00 41.43 C ATOM 383 SG CYS A 26 14.938 -2.515 -12.974 1.00 0.22 S ATOM 0 H CYS A 26 17.069 -5.796 -14.049 1.00 72.11 H new ATOM 0 HA CYS A 26 14.753 -4.264 -15.052 1.00 3.43 H new ATOM 0 HB2 CYS A 26 16.983 -3.763 -13.203 1.00 41.43 H new ATOM 0 HB3 CYS A 26 16.852 -2.520 -14.432 1.00 41.43 H new ATOM 388 N GLY A 27 15.698 -3.769 -17.273 1.00 3.43 N ATOM 389 CA GLY A 27 16.232 -3.512 -18.598 1.00 0.34 C ATOM 390 C GLY A 27 16.830 -2.125 -18.723 1.00 1.53 C ATOM 391 O GLY A 27 16.242 -1.241 -19.346 1.00 74.33 O ATOM 0 H GLY A 27 14.685 -3.676 -17.194 1.00 3.43 H new ATOM 0 HA2 GLY A 27 16.995 -4.255 -18.829 1.00 0.34 H new ATOM 0 HA3 GLY A 27 15.438 -3.630 -19.335 1.00 0.34 H new ATOM 395 N SER A 28 18.003 -1.931 -18.127 1.00 35.30 N ATOM 396 CA SER A 28 18.678 -0.640 -18.170 1.00 1.21 C ATOM 397 C SER A 28 19.443 -0.470 -19.479 1.00 25.32 C ATOM 398 O SER A 28 20.289 -1.293 -19.827 1.00 24.41 O ATOM 399 CB SER A 28 19.635 -0.502 -16.985 1.00 5.54 C ATOM 400 OG SER A 28 20.569 -1.568 -16.956 1.00 14.34 O ATOM 0 H SER A 28 18.505 -2.652 -17.609 1.00 35.30 H new ATOM 0 HA SER A 28 17.920 0.141 -18.109 1.00 1.21 H new ATOM 0 HB2 SER A 28 20.165 0.448 -17.050 1.00 5.54 H new ATOM 0 HB3 SER A 28 19.067 -0.487 -16.055 1.00 5.54 H new ATOM 0 HG SER A 28 20.849 -1.782 -17.870 1.00 14.34 H new ATOM 406 N ALA A 29 19.139 0.604 -20.200 1.00 23.21 N ATOM 407 CA ALA A 29 19.799 0.884 -21.469 1.00 70.42 C ATOM 408 C ALA A 29 20.862 1.965 -21.309 1.00 1.12 C ATOM 409 O ALA A 29 22.059 1.688 -21.380 1.00 32.40 O ATOM 410 CB ALA A 29 18.775 1.298 -22.516 1.00 4.22 C ATOM 0 H ALA A 29 18.440 1.295 -19.927 1.00 23.21 H new ATOM 0 HA ALA A 29 20.294 -0.028 -21.802 1.00 70.42 H new ATOM 0 HB1 ALA A 29 19.282 1.504 -23.459 1.00 4.22 H new ATOM 0 HB2 ALA A 29 18.055 0.492 -22.659 1.00 4.22 H new ATOM 0 HB3 ALA A 29 18.254 2.195 -22.181 1.00 4.22 H new ATOM 416 N ALA A 30 20.417 3.198 -21.093 1.00 11.53 N ATOM 417 CA ALA A 30 21.330 4.321 -20.921 1.00 5.20 C ATOM 418 C ALA A 30 21.429 4.730 -19.455 1.00 72.21 C ATOM 419 O ALA A 30 22.457 4.525 -18.812 1.00 1.13 O ATOM 420 CB ALA A 30 20.882 5.501 -21.771 1.00 3.02 C ATOM 0 H ALA A 30 19.429 3.445 -21.033 1.00 11.53 H new ATOM 0 HA ALA A 30 22.320 4.005 -21.250 1.00 5.20 H new ATOM 0 HB1 ALA A 30 21.573 6.332 -21.632 1.00 3.02 H new ATOM 0 HB2 ALA A 30 20.871 5.209 -22.821 1.00 3.02 H new ATOM 0 HB3 ALA A 30 19.881 5.808 -21.469 1.00 3.02 H new ATOM 426 N ASN A 31 20.352 5.309 -18.934 1.00 3.24 N ATOM 427 CA ASN A 31 20.318 5.748 -17.543 1.00 63.21 C ATOM 428 C ASN A 31 19.316 4.927 -16.738 1.00 32.30 C ATOM 429 O ASN A 31 19.155 5.129 -15.534 1.00 53.12 O ATOM 430 CB ASN A 31 19.959 7.233 -17.464 1.00 32.12 C ATOM 431 CG ASN A 31 18.978 7.649 -18.543 1.00 64.14 C ATOM 432 OD1 ASN A 31 17.821 6.999 -18.573 1.00 10.03 O flip ATOM 433 ND2 ASN A 31 19.259 8.544 -19.341 1.00 53.22 N flip ATOM 0 H ASN A 31 19.492 5.485 -19.453 1.00 3.24 H new ATOM 0 HA ASN A 31 21.310 5.598 -17.116 1.00 63.21 H new ATOM 0 HB2 ASN A 31 19.531 7.449 -16.485 1.00 32.12 H new ATOM 0 HB3 ASN A 31 20.867 7.829 -17.553 1.00 32.12 H new ATOM 0 HD21 ASN A 31 20.161 9.017 -19.280 1.00 53.22 H new ATOM 0 HD22 ASN A 31 18.590 8.813 -20.062 1.00 53.22 H new ATOM 440 N LYS A 32 18.644 3.998 -17.411 1.00 11.44 N ATOM 441 CA LYS A 32 17.658 3.144 -16.759 1.00 40.23 C ATOM 442 C LYS A 32 18.321 2.236 -15.729 1.00 22.31 C ATOM 443 O LYS A 32 17.647 1.488 -15.020 1.00 64.53 O ATOM 444 CB LYS A 32 16.919 2.299 -17.799 1.00 53.11 C ATOM 445 CG LYS A 32 15.882 3.078 -18.590 1.00 33.12 C ATOM 446 CD LYS A 32 14.933 3.832 -17.674 1.00 12.25 C ATOM 447 CE LYS A 32 13.641 4.198 -18.388 1.00 41.33 C ATOM 448 NZ LYS A 32 13.848 5.284 -19.386 1.00 60.04 N ATOM 0 H LYS A 32 18.765 3.818 -18.408 1.00 11.44 H new ATOM 0 HA LYS A 32 16.942 3.785 -16.245 1.00 40.23 H new ATOM 0 HB2 LYS A 32 17.645 1.872 -18.490 1.00 53.11 H new ATOM 0 HB3 LYS A 32 16.429 1.465 -17.296 1.00 53.11 H new ATOM 0 HG2 LYS A 32 16.383 3.782 -19.255 1.00 33.12 H new ATOM 0 HG3 LYS A 32 15.314 2.393 -19.220 1.00 33.12 H new ATOM 0 HD2 LYS A 32 14.706 3.221 -16.801 1.00 12.25 H new ATOM 0 HD3 LYS A 32 15.419 4.738 -17.312 1.00 12.25 H new ATOM 0 HE2 LYS A 32 13.240 3.316 -18.888 1.00 41.33 H new ATOM 0 HE3 LYS A 32 12.898 4.514 -17.656 1.00 41.33 H new ATOM 0 HZ1 LYS A 32 12.944 5.505 -19.851 1.00 60.04 H new ATOM 0 HZ2 LYS A 32 14.207 6.134 -18.905 1.00 60.04 H new ATOM 0 HZ3 LYS A 32 14.538 4.973 -20.100 1.00 60.04 H new ATOM 462 N LYS A 33 19.646 2.307 -15.650 1.00 34.25 N ATOM 463 CA LYS A 33 20.401 1.493 -14.704 1.00 13.30 C ATOM 464 C LYS A 33 20.437 2.151 -13.328 1.00 73.21 C ATOM 465 O LYS A 33 19.949 3.267 -13.149 1.00 52.22 O ATOM 466 CB LYS A 33 21.827 1.274 -15.214 1.00 31.14 C ATOM 467 CG LYS A 33 22.524 2.554 -15.639 1.00 45.31 C ATOM 468 CD LYS A 33 23.902 2.675 -15.008 1.00 55.23 C ATOM 469 CE LYS A 33 24.536 4.024 -15.310 1.00 3.11 C ATOM 470 NZ LYS A 33 25.497 3.944 -16.445 1.00 20.31 N ATOM 0 H LYS A 33 20.219 2.920 -16.230 1.00 34.25 H new ATOM 0 HA LYS A 33 19.902 0.528 -14.613 1.00 13.30 H new ATOM 0 HB2 LYS A 33 22.414 0.793 -14.431 1.00 31.14 H new ATOM 0 HB3 LYS A 33 21.800 0.587 -16.060 1.00 31.14 H new ATOM 0 HG2 LYS A 33 22.617 2.575 -16.725 1.00 45.31 H new ATOM 0 HG3 LYS A 33 21.916 3.412 -15.354 1.00 45.31 H new ATOM 0 HD2 LYS A 33 23.822 2.543 -13.929 1.00 55.23 H new ATOM 0 HD3 LYS A 33 24.545 1.878 -15.380 1.00 55.23 H new ATOM 0 HE2 LYS A 33 23.755 4.747 -15.545 1.00 3.11 H new ATOM 0 HE3 LYS A 33 25.052 4.390 -14.422 1.00 3.11 H new ATOM 0 HZ1 LYS A 33 25.907 4.884 -16.619 1.00 20.31 H new ATOM 0 HZ2 LYS A 33 26.256 3.273 -16.211 1.00 20.31 H new ATOM 0 HZ3 LYS A 33 25.000 3.620 -17.299 1.00 20.31 H new ATOM 484 N CYS A 34 21.019 1.453 -12.359 1.00 33.42 N ATOM 485 CA CYS A 34 21.120 1.968 -10.999 1.00 13.41 C ATOM 486 C CYS A 34 22.563 2.332 -10.661 1.00 13.10 C ATOM 487 O CYS A 34 23.503 1.817 -11.266 1.00 50.03 O ATOM 488 CB CYS A 34 20.595 0.936 -9.999 1.00 51.02 C ATOM 489 SG CYS A 34 18.915 1.282 -9.386 1.00 74.13 S ATOM 0 H CYS A 34 21.428 0.528 -12.491 1.00 33.42 H new ATOM 0 HA CYS A 34 20.511 2.870 -10.933 1.00 13.41 H new ATOM 0 HB2 CYS A 34 20.603 -0.047 -10.470 1.00 51.02 H new ATOM 0 HB3 CYS A 34 21.277 0.889 -9.150 1.00 51.02 H new ATOM 494 N LYS A 35 22.730 3.223 -9.690 1.00 4.14 N ATOM 495 CA LYS A 35 24.057 3.656 -9.268 1.00 65.14 C ATOM 496 C LYS A 35 24.311 3.292 -7.809 1.00 71.51 C ATOM 497 O LYS A 35 25.455 3.270 -7.354 1.00 54.14 O ATOM 498 CB LYS A 35 24.209 5.166 -9.462 1.00 1.43 C ATOM 499 CG LYS A 35 24.879 5.548 -10.770 1.00 64.12 C ATOM 500 CD LYS A 35 26.272 6.111 -10.540 1.00 54.41 C ATOM 501 CE LYS A 35 26.237 7.619 -10.345 1.00 43.40 C ATOM 502 NZ LYS A 35 27.583 8.232 -10.521 1.00 1.22 N ATOM 0 H LYS A 35 21.962 3.660 -9.180 1.00 4.14 H new ATOM 0 HA LYS A 35 24.793 3.141 -9.885 1.00 65.14 H new ATOM 0 HB2 LYS A 35 23.224 5.630 -9.419 1.00 1.43 H new ATOM 0 HB3 LYS A 35 24.789 5.573 -8.634 1.00 1.43 H new ATOM 0 HG2 LYS A 35 24.942 4.673 -11.417 1.00 64.12 H new ATOM 0 HG3 LYS A 35 24.269 6.286 -11.290 1.00 64.12 H new ATOM 0 HD2 LYS A 35 26.716 5.640 -9.663 1.00 54.41 H new ATOM 0 HD3 LYS A 35 26.909 5.867 -11.390 1.00 54.41 H new ATOM 0 HE2 LYS A 35 25.540 8.061 -11.057 1.00 43.40 H new ATOM 0 HE3 LYS A 35 25.861 7.848 -9.348 1.00 43.40 H new ATOM 0 HZ1 LYS A 35 27.517 9.260 -10.380 1.00 1.22 H new ATOM 0 HZ2 LYS A 35 28.242 7.829 -9.825 1.00 1.22 H new ATOM 0 HZ3 LYS A 35 27.931 8.036 -11.481 1.00 1.22 H new ATOM 516 N SER A 36 23.237 3.004 -7.080 1.00 50.34 N ATOM 517 CA SER A 36 23.343 2.643 -5.672 1.00 23.23 C ATOM 518 C SER A 36 22.604 1.339 -5.388 1.00 62.42 C ATOM 519 O SER A 36 21.430 1.192 -5.726 1.00 75.12 O ATOM 520 CB SER A 36 22.782 3.762 -4.793 1.00 31.15 C ATOM 521 OG SER A 36 23.775 4.731 -4.505 1.00 12.31 O ATOM 0 H SER A 36 22.283 3.014 -7.442 1.00 50.34 H new ATOM 0 HA SER A 36 24.398 2.501 -5.438 1.00 23.23 H new ATOM 0 HB2 SER A 36 21.941 4.238 -5.297 1.00 31.15 H new ATOM 0 HB3 SER A 36 22.400 3.341 -3.863 1.00 31.15 H new ATOM 0 HG SER A 36 23.391 5.436 -3.943 1.00 12.31 H new ATOM 527 N ASP A 37 23.301 0.395 -4.766 1.00 21.53 N ATOM 528 CA ASP A 37 22.712 -0.898 -4.435 1.00 2.11 C ATOM 529 C ASP A 37 21.564 -0.734 -3.444 1.00 74.24 C ATOM 530 O ASP A 37 20.636 -1.544 -3.415 1.00 4.52 O ATOM 531 CB ASP A 37 23.774 -1.832 -3.853 1.00 62.55 C ATOM 532 CG ASP A 37 23.172 -3.078 -3.233 1.00 43.10 C ATOM 533 OD1 ASP A 37 22.447 -3.805 -3.945 1.00 3.34 O ATOM 534 OD2 ASP A 37 23.427 -3.326 -2.036 1.00 70.52 O ATOM 0 H ASP A 37 24.275 0.500 -4.481 1.00 21.53 H new ATOM 0 HA ASP A 37 22.317 -1.335 -5.352 1.00 2.11 H new ATOM 0 HB2 ASP A 37 24.470 -2.121 -4.640 1.00 62.55 H new ATOM 0 HB3 ASP A 37 24.351 -1.297 -3.099 1.00 62.55 H new ATOM 539 N ARG A 38 21.633 0.317 -2.634 1.00 52.24 N ATOM 540 CA ARG A 38 20.600 0.586 -1.641 1.00 60.40 C ATOM 541 C ARG A 38 19.411 1.303 -2.273 1.00 73.42 C ATOM 542 O ARG A 38 18.324 1.352 -1.697 1.00 33.43 O ATOM 543 CB ARG A 38 21.169 1.428 -0.498 1.00 54.50 C ATOM 544 CG ARG A 38 22.512 0.935 0.013 1.00 64.23 C ATOM 545 CD ARG A 38 23.644 1.857 -0.414 1.00 15.31 C ATOM 546 NE ARG A 38 23.629 3.118 0.323 1.00 1.02 N ATOM 547 CZ ARG A 38 24.238 4.222 -0.096 1.00 73.35 C ATOM 548 NH1 ARG A 38 24.905 4.220 -1.242 1.00 71.02 N ATOM 549 NH2 ARG A 38 24.179 5.330 0.630 1.00 2.33 N ATOM 0 H ARG A 38 22.394 0.996 -2.646 1.00 52.24 H new ATOM 0 HA ARG A 38 20.256 -0.369 -1.243 1.00 60.40 H new ATOM 0 HB2 ARG A 38 21.275 2.459 -0.836 1.00 54.50 H new ATOM 0 HB3 ARG A 38 20.456 1.434 0.327 1.00 54.50 H new ATOM 0 HG2 ARG A 38 22.486 0.868 1.101 1.00 64.23 H new ATOM 0 HG3 ARG A 38 22.699 -0.071 -0.364 1.00 64.23 H new ATOM 0 HD2 ARG A 38 24.599 1.356 -0.256 1.00 15.31 H new ATOM 0 HD3 ARG A 38 23.563 2.060 -1.482 1.00 15.31 H new ATOM 0 HE ARG A 38 23.123 3.153 1.208 1.00 1.02 H new ATOM 0 HH11 ARG A 38 24.951 3.370 -1.804 1.00 71.02 H new ATOM 0 HH12 ARG A 38 25.372 5.069 -1.562 1.00 71.02 H new ATOM 0 HH21 ARG A 38 23.666 5.335 1.511 1.00 2.33 H new ATOM 0 HH22 ARG A 38 24.647 6.177 0.307 1.00 2.33 H new ATOM 563 N HIS A 39 19.625 1.858 -3.462 1.00 12.43 N ATOM 564 CA HIS A 39 18.571 2.573 -4.173 1.00 14.15 C ATOM 565 C HIS A 39 17.314 1.716 -4.285 1.00 74.31 C ATOM 566 O HIS A 39 17.374 0.490 -4.176 1.00 54.52 O ATOM 567 CB HIS A 39 19.051 2.980 -5.566 1.00 21.21 C ATOM 568 CG HIS A 39 18.531 4.311 -6.014 1.00 73.31 C ATOM 569 ND1 HIS A 39 17.297 4.687 -6.424 1.00 64.22 N flip ATOM 570 CD2 HIS A 39 19.315 5.443 -6.078 1.00 35.45 C flip ATOM 571 CE1 HIS A 39 17.357 6.025 -6.723 1.00 20.21 C flip ATOM 572 NE2 HIS A 39 18.586 6.458 -6.506 1.00 40.32 N flip ATOM 0 H HIS A 39 20.518 1.826 -3.953 1.00 12.43 H new ATOM 0 HA HIS A 39 18.328 3.471 -3.605 1.00 14.15 H new ATOM 0 HB2 HIS A 39 20.141 3.004 -5.573 1.00 21.21 H new ATOM 0 HB3 HIS A 39 18.744 2.219 -6.284 1.00 21.21 H new ATOM 0 HD1 HIS A 39 16.475 4.087 -6.497 1.00 64.22 H new ATOM 0 HD2 HIS A 39 20.362 5.492 -5.819 1.00 35.45 H new ATOM 0 HE1 HIS A 39 16.533 6.626 -7.078 1.00 20.21 H new ATOM 580 N HIS A 40 16.176 2.368 -4.503 1.00 32.31 N ATOM 581 CA HIS A 40 14.904 1.665 -4.630 1.00 21.30 C ATOM 582 C HIS A 40 14.429 1.659 -6.080 1.00 22.41 C ATOM 583 O HIS A 40 14.813 2.518 -6.874 1.00 3.14 O ATOM 584 CB HIS A 40 13.847 2.315 -3.737 1.00 75.24 C ATOM 585 CG HIS A 40 13.314 3.605 -4.281 1.00 65.24 C ATOM 586 ND1 HIS A 40 13.927 4.593 -4.975 1.00 73.31 N flip ATOM 587 CD2 HIS A 40 12.002 4.000 -4.133 1.00 72.32 C flip ATOM 588 CE1 HIS A 40 12.982 5.556 -5.232 1.00 21.34 C flip ATOM 589 NE2 HIS A 40 11.829 5.174 -4.714 1.00 24.12 N flip ATOM 0 H HIS A 40 16.109 3.382 -4.595 1.00 32.31 H new ATOM 0 HA HIS A 40 15.053 0.633 -4.311 1.00 21.30 H new ATOM 0 HB2 HIS A 40 13.020 1.618 -3.601 1.00 75.24 H new ATOM 0 HB3 HIS A 40 14.277 2.496 -2.752 1.00 75.24 H new ATOM 0 HD2 HIS A 40 11.235 3.438 -3.622 1.00 72.32 H new ATOM 0 HE1 HIS A 40 13.154 6.476 -5.770 1.00 21.34 H new ATOM 0 HE2 HIS A 40 10.954 5.696 -4.755 1.00 24.12 H new ATOM 597 N CYS A 41 13.593 0.684 -6.419 1.00 75.32 N ATOM 598 CA CYS A 41 13.066 0.564 -7.773 1.00 52.13 C ATOM 599 C CYS A 41 11.550 0.393 -7.754 1.00 74.40 C ATOM 600 O CYS A 41 10.951 0.195 -6.697 1.00 43.21 O ATOM 601 CB CYS A 41 13.715 -0.620 -8.493 1.00 11.12 C ATOM 602 SG CYS A 41 12.833 -2.198 -8.272 1.00 31.53 S ATOM 0 H CYS A 41 13.266 -0.035 -5.774 1.00 75.32 H new ATOM 0 HA CYS A 41 13.304 1.482 -8.311 1.00 52.13 H new ATOM 0 HB2 CYS A 41 13.775 -0.395 -9.558 1.00 11.12 H new ATOM 0 HB3 CYS A 41 14.738 -0.734 -8.133 1.00 11.12 H new ATOM 607 N GLU A 42 10.936 0.469 -8.931 1.00 12.42 N ATOM 608 CA GLU A 42 9.490 0.323 -9.048 1.00 52.23 C ATOM 609 C GLU A 42 9.131 -0.682 -10.139 1.00 64.10 C ATOM 610 O GLU A 42 9.798 -0.759 -11.171 1.00 44.31 O ATOM 611 CB GLU A 42 8.841 1.675 -9.353 1.00 2.34 C ATOM 612 CG GLU A 42 9.606 2.859 -8.784 1.00 32.21 C ATOM 613 CD GLU A 42 8.883 4.175 -8.994 1.00 44.41 C ATOM 614 OE1 GLU A 42 8.884 5.007 -8.062 1.00 71.11 O ATOM 615 OE2 GLU A 42 8.318 4.374 -10.089 1.00 52.23 O ATOM 0 H GLU A 42 11.417 0.631 -9.816 1.00 12.42 H new ATOM 0 HA GLU A 42 9.110 -0.048 -8.096 1.00 52.23 H new ATOM 0 HB2 GLU A 42 8.757 1.793 -10.433 1.00 2.34 H new ATOM 0 HB3 GLU A 42 7.828 1.681 -8.952 1.00 2.34 H new ATOM 0 HG2 GLU A 42 9.768 2.704 -7.717 1.00 32.21 H new ATOM 0 HG3 GLU A 42 10.589 2.910 -9.251 1.00 32.21 H new ATOM 622 N TYR A 43 8.075 -1.451 -9.902 1.00 74.11 N ATOM 623 CA TYR A 43 7.629 -2.454 -10.862 1.00 33.00 C ATOM 624 C TYR A 43 6.108 -2.448 -10.989 1.00 63.31 C ATOM 625 O TYR A 43 5.391 -2.553 -9.994 1.00 74.04 O ATOM 626 CB TYR A 43 8.111 -3.843 -10.441 1.00 62.22 C ATOM 627 CG TYR A 43 7.310 -4.972 -11.049 1.00 31.32 C ATOM 628 CD1 TYR A 43 6.231 -5.527 -10.371 1.00 61.55 C ATOM 629 CD2 TYR A 43 7.632 -5.485 -12.299 1.00 40.34 C ATOM 630 CE1 TYR A 43 5.496 -6.560 -10.922 1.00 45.33 C ATOM 631 CE2 TYR A 43 6.902 -6.516 -12.859 1.00 1.45 C ATOM 632 CZ TYR A 43 5.836 -7.050 -12.166 1.00 55.11 C ATOM 633 OH TYR A 43 5.107 -8.078 -12.719 1.00 51.01 O ATOM 0 H TYR A 43 7.511 -1.399 -9.053 1.00 74.11 H new ATOM 0 HA TYR A 43 8.058 -2.207 -11.833 1.00 33.00 H new ATOM 0 HB2 TYR A 43 9.157 -3.957 -10.725 1.00 62.22 H new ATOM 0 HB3 TYR A 43 8.065 -3.920 -9.355 1.00 62.22 H new ATOM 0 HD1 TYR A 43 5.962 -5.145 -9.397 1.00 61.55 H new ATOM 0 HD2 TYR A 43 8.468 -5.071 -12.843 1.00 40.34 H new ATOM 0 HE1 TYR A 43 4.661 -6.981 -10.382 1.00 45.33 H new ATOM 0 HE2 TYR A 43 7.165 -6.901 -13.833 1.00 1.45 H new ATOM 0 HH TYR A 43 5.476 -8.305 -13.598 1.00 51.01 H new ATOM 643 N ASP A 44 5.625 -2.326 -12.220 1.00 52.13 N ATOM 644 CA ASP A 44 4.190 -2.308 -12.480 1.00 70.31 C ATOM 645 C ASP A 44 3.641 -3.727 -12.592 1.00 55.14 C ATOM 646 O ASP A 44 3.873 -4.415 -13.586 1.00 34.13 O ATOM 647 CB ASP A 44 3.892 -1.529 -13.762 1.00 73.52 C ATOM 648 CG ASP A 44 4.551 -0.165 -13.777 1.00 44.43 C ATOM 649 OD1 ASP A 44 5.775 -0.099 -14.021 1.00 32.13 O ATOM 650 OD2 ASP A 44 3.844 0.838 -13.546 1.00 43.35 O ATOM 0 H ASP A 44 6.206 -2.238 -13.054 1.00 52.13 H new ATOM 0 HA ASP A 44 3.699 -1.813 -11.642 1.00 70.31 H new ATOM 0 HB2 ASP A 44 4.236 -2.105 -14.622 1.00 73.52 H new ATOM 0 HB3 ASP A 44 2.814 -1.410 -13.869 1.00 73.52 H new ATOM 655 N GLU A 45 2.912 -4.157 -11.567 1.00 24.22 N ATOM 656 CA GLU A 45 2.332 -5.495 -11.551 1.00 1.23 C ATOM 657 C GLU A 45 1.263 -5.637 -12.630 1.00 72.11 C ATOM 658 O GLU A 45 1.101 -6.704 -13.223 1.00 21.43 O ATOM 659 CB GLU A 45 1.729 -5.797 -10.177 1.00 41.32 C ATOM 660 CG GLU A 45 2.740 -5.746 -9.044 1.00 61.11 C ATOM 661 CD GLU A 45 2.249 -4.937 -7.860 1.00 10.53 C ATOM 662 OE1 GLU A 45 1.809 -5.550 -6.864 1.00 44.43 O ATOM 663 OE2 GLU A 45 2.304 -3.691 -7.928 1.00 13.00 O ATOM 0 H GLU A 45 2.709 -3.599 -10.738 1.00 24.22 H new ATOM 0 HA GLU A 45 3.128 -6.211 -11.756 1.00 1.23 H new ATOM 0 HB2 GLU A 45 0.932 -5.081 -9.974 1.00 41.32 H new ATOM 0 HB3 GLU A 45 1.271 -6.786 -10.200 1.00 41.32 H new ATOM 0 HG2 GLU A 45 2.965 -6.761 -8.717 1.00 61.11 H new ATOM 0 HG3 GLU A 45 3.671 -5.316 -9.412 1.00 61.11 H new ATOM 670 N HIS A 46 0.535 -4.553 -12.880 1.00 34.41 N ATOM 671 CA HIS A 46 -0.520 -4.556 -13.888 1.00 23.52 C ATOM 672 C HIS A 46 0.063 -4.357 -15.284 1.00 32.41 C ATOM 673 O HIS A 46 -0.563 -4.708 -16.285 1.00 31.33 O ATOM 674 CB HIS A 46 -1.544 -3.461 -13.589 1.00 25.03 C ATOM 675 CG HIS A 46 -1.025 -2.076 -13.826 1.00 13.01 C ATOM 676 ND1 HIS A 46 0.203 -1.544 -13.627 1.00 14.51 N flip ATOM 677 CD2 HIS A 46 -1.806 -1.056 -14.326 1.00 65.30 C flip ATOM 678 CE1 HIS A 46 0.143 -0.226 -14.008 1.00 11.41 C flip ATOM 679 NE2 HIS A 46 -1.080 0.043 -14.426 1.00 24.33 N flip ATOM 0 H HIS A 46 0.656 -3.662 -12.399 1.00 34.41 H new ATOM 0 HA HIS A 46 -1.017 -5.525 -13.855 1.00 23.52 H new ATOM 0 HB2 HIS A 46 -2.426 -3.621 -14.209 1.00 25.03 H new ATOM 0 HB3 HIS A 46 -1.864 -3.548 -12.551 1.00 25.03 H new ATOM 0 HD2 HIS A 46 -2.849 -1.142 -14.594 1.00 65.30 H new ATOM 0 HE1 HIS A 46 0.963 0.476 -13.972 1.00 11.41 H new ATOM 0 HE2 HIS A 46 -1.409 0.946 -14.768 1.00 24.33 H new ATOM 687 N HIS A 47 1.264 -3.791 -15.343 1.00 61.55 N ATOM 688 CA HIS A 47 1.931 -3.545 -16.617 1.00 71.52 C ATOM 689 C HIS A 47 2.964 -4.630 -16.908 1.00 3.32 C ATOM 690 O HIS A 47 3.572 -4.652 -17.978 1.00 64.01 O ATOM 691 CB HIS A 47 2.604 -2.173 -16.608 1.00 11.41 C ATOM 692 CG HIS A 47 2.349 -1.372 -17.848 1.00 33.03 C ATOM 693 ND1 HIS A 47 2.916 -1.673 -19.068 1.00 31.10 N ATOM 694 CD2 HIS A 47 1.580 -0.277 -18.052 1.00 3.44 C ATOM 695 CE1 HIS A 47 2.509 -0.796 -19.968 1.00 72.55 C ATOM 696 NE2 HIS A 47 1.697 0.062 -19.377 1.00 71.44 N ATOM 0 H HIS A 47 1.795 -3.494 -14.524 1.00 61.55 H new ATOM 0 HA HIS A 47 1.177 -3.566 -17.404 1.00 71.52 H new ATOM 0 HB2 HIS A 47 2.252 -1.610 -15.743 1.00 11.41 H new ATOM 0 HB3 HIS A 47 3.679 -2.306 -16.486 1.00 11.41 H new ATOM 0 HD2 HIS A 47 0.985 0.235 -17.310 1.00 3.44 H new ATOM 0 HE1 HIS A 47 2.792 -0.783 -21.010 1.00 72.55 H new ATOM 0 HE2 HIS A 47 1.233 0.848 -19.831 1.00 71.44 H new ATOM 704 N LYS A 48 3.159 -5.527 -15.948 1.00 32.34 N ATOM 705 CA LYS A 48 4.118 -6.615 -16.099 1.00 71.14 C ATOM 706 C LYS A 48 5.463 -6.090 -16.589 1.00 44.35 C ATOM 707 O LYS A 48 6.113 -6.710 -17.432 1.00 12.41 O ATOM 708 CB LYS A 48 3.581 -7.663 -17.077 1.00 20.23 C ATOM 709 CG LYS A 48 2.086 -7.902 -16.952 1.00 41.43 C ATOM 710 CD LYS A 48 1.723 -8.468 -15.590 1.00 22.11 C ATOM 711 CE LYS A 48 0.224 -8.408 -15.343 1.00 13.14 C ATOM 712 NZ LYS A 48 -0.194 -9.319 -14.241 1.00 61.45 N ATOM 0 H LYS A 48 2.665 -5.522 -15.056 1.00 32.34 H new ATOM 0 HA LYS A 48 4.262 -7.078 -15.123 1.00 71.14 H new ATOM 0 HB2 LYS A 48 3.806 -7.346 -18.095 1.00 20.23 H new ATOM 0 HB3 LYS A 48 4.106 -8.604 -16.913 1.00 20.23 H new ATOM 0 HG2 LYS A 48 1.552 -6.965 -17.111 1.00 41.43 H new ATOM 0 HG3 LYS A 48 1.760 -8.591 -17.732 1.00 41.43 H new ATOM 0 HD2 LYS A 48 2.063 -9.501 -15.522 1.00 22.11 H new ATOM 0 HD3 LYS A 48 2.244 -7.909 -14.812 1.00 22.11 H new ATOM 0 HE2 LYS A 48 -0.063 -7.386 -15.097 1.00 13.14 H new ATOM 0 HE3 LYS A 48 -0.306 -8.677 -16.257 1.00 13.14 H new ATOM 0 HZ1 LYS A 48 -1.223 -9.249 -14.104 1.00 61.45 H new ATOM 0 HZ2 LYS A 48 0.057 -10.298 -14.486 1.00 61.45 H new ATOM 0 HZ3 LYS A 48 0.292 -9.047 -13.363 1.00 61.45 H new ATOM 726 N ARG A 49 5.876 -4.945 -16.056 1.00 5.22 N ATOM 727 CA ARG A 49 7.145 -4.337 -16.439 1.00 51.11 C ATOM 728 C ARG A 49 7.914 -3.863 -15.209 1.00 43.05 C ATOM 729 O ARG A 49 7.323 -3.391 -14.238 1.00 43.12 O ATOM 730 CB ARG A 49 6.905 -3.161 -17.388 1.00 63.43 C ATOM 731 CG ARG A 49 6.272 -1.955 -16.715 1.00 51.45 C ATOM 732 CD ARG A 49 7.260 -0.806 -16.587 1.00 51.24 C ATOM 733 NE ARG A 49 6.602 0.495 -16.677 1.00 73.23 N ATOM 734 CZ ARG A 49 7.256 1.651 -16.683 1.00 61.25 C ATOM 735 NH1 ARG A 49 8.580 1.668 -16.606 1.00 35.42 N ATOM 736 NH2 ARG A 49 6.586 2.793 -16.768 1.00 4.20 N ATOM 0 H ARG A 49 5.350 -4.419 -15.358 1.00 5.22 H new ATOM 0 HA ARG A 49 7.742 -5.092 -16.950 1.00 51.11 H new ATOM 0 HB2 ARG A 49 7.855 -2.862 -17.830 1.00 63.43 H new ATOM 0 HB3 ARG A 49 6.262 -3.490 -18.205 1.00 63.43 H new ATOM 0 HG2 ARG A 49 5.406 -1.629 -17.290 1.00 51.45 H new ATOM 0 HG3 ARG A 49 5.910 -2.237 -15.726 1.00 51.45 H new ATOM 0 HD2 ARG A 49 7.783 -0.882 -15.634 1.00 51.24 H new ATOM 0 HD3 ARG A 49 8.013 -0.886 -17.371 1.00 51.24 H new ATOM 0 HE ARG A 49 5.584 0.517 -16.739 1.00 73.23 H new ATOM 0 HH11 ARG A 49 9.098 0.792 -16.542 1.00 35.42 H new ATOM 0 HH12 ARG A 49 9.080 2.557 -16.611 1.00 35.42 H new ATOM 0 HH21 ARG A 49 5.568 2.784 -16.829 1.00 4.20 H new ATOM 0 HH22 ARG A 49 7.089 3.680 -16.773 1.00 4.20 H new ATOM 750 N VAL A 50 9.236 -3.993 -15.259 1.00 3.34 N ATOM 751 CA VAL A 50 10.087 -3.578 -14.150 1.00 11.54 C ATOM 752 C VAL A 50 10.850 -2.302 -14.490 1.00 34.04 C ATOM 753 O VAL A 50 11.296 -2.117 -15.622 1.00 2.32 O ATOM 754 CB VAL A 50 11.094 -4.680 -13.772 1.00 3.33 C ATOM 755 CG1 VAL A 50 11.155 -4.853 -12.262 1.00 32.22 C ATOM 756 CG2 VAL A 50 10.730 -5.990 -14.453 1.00 61.11 C ATOM 0 H VAL A 50 9.741 -4.382 -16.055 1.00 3.34 H new ATOM 0 HA VAL A 50 9.430 -3.390 -13.301 1.00 11.54 H new ATOM 0 HB VAL A 50 12.083 -4.379 -14.119 1.00 3.33 H new ATOM 0 HG11 VAL A 50 11.872 -5.636 -12.014 1.00 32.22 H new ATOM 0 HG12 VAL A 50 11.467 -3.916 -11.801 1.00 32.22 H new ATOM 0 HG13 VAL A 50 10.170 -5.131 -11.888 1.00 32.22 H new ATOM 0 HG21 VAL A 50 11.452 -6.758 -14.175 1.00 61.11 H new ATOM 0 HG22 VAL A 50 9.733 -6.299 -14.139 1.00 61.11 H new ATOM 0 HG23 VAL A 50 10.744 -5.854 -15.534 1.00 61.11 H new ATOM 766 N ASP A 51 10.995 -1.426 -13.502 1.00 44.41 N ATOM 767 CA ASP A 51 11.706 -0.167 -13.696 1.00 0.14 C ATOM 768 C ASP A 51 12.718 0.063 -12.578 1.00 0.25 C ATOM 769 O ASP A 51 12.485 -0.312 -11.428 1.00 3.20 O ATOM 770 CB ASP A 51 10.717 0.998 -13.753 1.00 12.22 C ATOM 771 CG ASP A 51 10.929 1.993 -12.629 1.00 12.41 C ATOM 772 OD1 ASP A 51 11.258 3.161 -12.924 1.00 44.43 O ATOM 773 OD2 ASP A 51 10.764 1.604 -11.454 1.00 2.52 O ATOM 0 H ASP A 51 10.630 -1.564 -12.559 1.00 44.41 H new ATOM 0 HA ASP A 51 12.244 -0.224 -14.642 1.00 0.14 H new ATOM 0 HB2 ASP A 51 10.817 1.509 -14.710 1.00 12.22 H new ATOM 0 HB3 ASP A 51 9.700 0.610 -13.704 1.00 12.22 H new ATOM 778 N CYS A 52 13.843 0.681 -12.922 1.00 53.34 N ATOM 779 CA CYS A 52 14.892 0.961 -11.949 1.00 73.54 C ATOM 780 C CYS A 52 15.097 2.464 -11.787 1.00 31.10 C ATOM 781 O CYS A 52 14.270 3.263 -12.224 1.00 13.40 O ATOM 782 CB CYS A 52 16.203 0.299 -12.378 1.00 0.10 C ATOM 783 SG CYS A 52 16.380 -1.428 -11.826 1.00 72.01 S ATOM 0 H CYS A 52 14.052 0.998 -13.869 1.00 53.34 H new ATOM 0 HA CYS A 52 14.582 0.550 -10.988 1.00 73.54 H new ATOM 0 HB2 CYS A 52 16.275 0.331 -13.465 1.00 0.10 H new ATOM 0 HB3 CYS A 52 17.037 0.882 -11.986 1.00 0.10 H new ATOM 788 N GLN A 53 16.205 2.840 -11.156 1.00 71.42 N ATOM 789 CA GLN A 53 16.518 4.246 -10.936 1.00 2.50 C ATOM 790 C GLN A 53 16.716 4.974 -12.262 1.00 12.13 C ATOM 791 O GLN A 53 17.726 4.787 -12.941 1.00 10.21 O ATOM 792 CB GLN A 53 17.775 4.382 -10.074 1.00 54.00 C ATOM 793 CG GLN A 53 18.251 5.817 -9.915 1.00 23.31 C ATOM 794 CD GLN A 53 19.082 6.290 -11.091 1.00 61.55 C ATOM 795 OE1 GLN A 53 18.736 7.265 -11.759 1.00 32.22 O ATOM 796 NE2 GLN A 53 20.186 5.599 -11.352 1.00 41.25 N ATOM 0 H GLN A 53 16.900 2.190 -10.789 1.00 71.42 H new ATOM 0 HA GLN A 53 15.677 4.702 -10.414 1.00 2.50 H new ATOM 0 HB2 GLN A 53 17.576 3.962 -9.088 1.00 54.00 H new ATOM 0 HB3 GLN A 53 18.575 3.789 -10.517 1.00 54.00 H new ATOM 0 HG2 GLN A 53 17.387 6.472 -9.799 1.00 23.31 H new ATOM 0 HG3 GLN A 53 18.840 5.901 -9.002 1.00 23.31 H new ATOM 0 HE21 GLN A 53 20.435 4.797 -10.772 1.00 41.25 H new ATOM 0 HE22 GLN A 53 20.785 5.870 -12.132 1.00 41.25 H new ATOM 805 N THR A 54 15.744 5.805 -12.626 1.00 1.34 N ATOM 806 CA THR A 54 15.810 6.560 -13.871 1.00 22.04 C ATOM 807 C THR A 54 15.668 8.056 -13.615 1.00 4.01 C ATOM 808 O THR A 54 15.029 8.488 -12.656 1.00 10.53 O ATOM 809 CB THR A 54 14.715 6.113 -14.857 1.00 52.32 C ATOM 810 OG1 THR A 54 14.371 7.195 -15.730 1.00 40.12 O ATOM 811 CG2 THR A 54 13.475 5.642 -14.112 1.00 51.43 C ATOM 0 H THR A 54 14.902 5.972 -12.076 1.00 1.34 H new ATOM 0 HA THR A 54 16.787 6.361 -14.310 1.00 22.04 H new ATOM 0 HB THR A 54 15.104 5.281 -15.445 1.00 52.32 H new ATOM 0 HG1 THR A 54 14.547 6.935 -16.658 1.00 40.12 H new ATOM 0 HG21 THR A 54 12.716 5.331 -14.829 1.00 51.43 H new ATOM 0 HG22 THR A 54 13.734 4.800 -13.470 1.00 51.43 H new ATOM 0 HG23 THR A 54 13.086 6.457 -13.502 1.00 51.43 H new ATOM 819 N PRO A 55 16.277 8.868 -14.492 1.00 65.51 N ATOM 820 CA PRO A 55 16.232 10.329 -14.383 1.00 20.45 C ATOM 821 C PRO A 55 14.845 10.889 -14.678 1.00 0.23 C ATOM 822 O PRO A 55 14.216 10.526 -15.672 1.00 21.35 O ATOM 823 CB PRO A 55 17.234 10.795 -15.442 1.00 11.14 C ATOM 824 CG PRO A 55 17.274 9.689 -16.438 1.00 62.44 C ATOM 825 CD PRO A 55 17.057 8.421 -15.659 1.00 51.10 C ATOM 0 HA PRO A 55 16.468 10.670 -13.375 1.00 20.45 H new ATOM 0 HB2 PRO A 55 16.917 11.731 -15.902 1.00 11.14 H new ATOM 0 HB3 PRO A 55 18.217 10.971 -15.006 1.00 11.14 H new ATOM 0 HG2 PRO A 55 16.501 9.818 -17.196 1.00 62.44 H new ATOM 0 HG3 PRO A 55 18.231 9.668 -16.959 1.00 62.44 H new ATOM 0 HD2 PRO A 55 16.515 7.678 -16.244 1.00 51.10 H new ATOM 0 HD3 PRO A 55 18.001 7.966 -15.361 1.00 51.10 H new ATOM 833 N VAL A 56 14.373 11.777 -13.808 1.00 43.22 N ATOM 834 CA VAL A 56 13.061 12.390 -13.977 1.00 31.52 C ATOM 835 C VAL A 56 13.067 13.840 -13.507 1.00 73.11 C ATOM 836 O VAL A 56 12.179 14.619 -13.854 1.00 31.15 O ATOM 837 CB VAL A 56 11.977 11.615 -13.204 1.00 12.34 C ATOM 838 CG1 VAL A 56 12.110 11.859 -11.708 1.00 42.42 C ATOM 839 CG2 VAL A 56 10.591 12.006 -13.695 1.00 1.35 C ATOM 0 H VAL A 56 14.880 12.088 -12.979 1.00 43.22 H new ATOM 0 HA VAL A 56 12.831 12.358 -15.042 1.00 31.52 H new ATOM 0 HB VAL A 56 12.116 10.550 -13.388 1.00 12.34 H new ATOM 0 HG11 VAL A 56 11.336 11.304 -11.179 1.00 42.42 H new ATOM 0 HG12 VAL A 56 13.091 11.525 -11.371 1.00 42.42 H new ATOM 0 HG13 VAL A 56 11.998 12.923 -11.502 1.00 42.42 H new ATOM 0 HG21 VAL A 56 9.837 11.449 -13.138 1.00 1.35 H new ATOM 0 HG22 VAL A 56 10.439 13.075 -13.542 1.00 1.35 H new ATOM 0 HG23 VAL A 56 10.502 11.775 -14.757 1.00 1.35 H new TER 849 VAL A 56