USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 672 hydrogens (15 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 NoAdj-H: A 86 GSH H32 : A 86 GSH O32 : A 86 GSH C3 :(short bond) USER MOD NoAdj-H: A 86 GSH H12 : A 86 GSH O12 : A 86 GSH C1 :(short bond) USER MOD Set 1.1: A 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 35 TYR OH : rot 24:sc= 1.02 USER MOD Set 2.1: A 1 MET CE :methyl 170:sc=-0.00479 (180deg=-0.166) USER MOD Set 2.2: A 82 ASN : amide:sc= 0.00527 K(o=0.00047,f=-1.4) USER MOD Single : A 1 MET N :NH3+ 137:sc= 0.315 (180deg=0.0167) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 3 THR OG1 : rot 99:sc= 0.251 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -65:sc= -0.294 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 150:sc= 1.1 (180deg=-0.206) USER MOD Single : A 25 SER OG : rot -28:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 1.13 K(o=1.1,f=-0.31) USER MOD Single : A 32 GLN : amide:sc= 0.241 X(o=0.24,f=-0.17) USER MOD Single : A 33 TYR OH : rot 120:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.159 K(o=-0.16,f=-1) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.562 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -1.33 X(o=-1.3,f=-1.2) USER MOD Single : A 50 GLN : amide:sc= -0.035 X(o=-0.035,f=-0.11) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.185 USER MOD Single : A 61 GLN : amide:sc= 0.338 K(o=0.34,f=-9.9!) USER MOD Single : A 66 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.57) USER MOD Single : A 67 GLN : amide:sc=-0.00749 X(o=-0.0075,f=-0.18) USER MOD Single : A 68 HIS : no HE2:sc= -1.58 K(o=-1.6,f=-3.3) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.0195 USER MOD Single : A 80 LYS NZ :NH3+ -152:sc= 2.53 (180deg=2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.816 0.661 10.357 1.00 2.21 N ATOM 2 CA MET A 1 8.474 0.246 8.990 1.00 1.77 C ATOM 3 C MET A 1 7.636 1.317 8.277 1.00 1.75 C ATOM 4 O MET A 1 6.448 1.440 8.562 1.00 2.86 O ATOM 5 CB MET A 1 7.740 -1.104 8.962 1.00 2.14 C ATOM 6 CG MET A 1 8.558 -2.296 9.470 1.00 2.56 C ATOM 7 SD MET A 1 8.477 -2.628 11.244 1.00 2.76 S ATOM 8 CE MET A 1 6.794 -3.250 11.406 1.00 2.71 C ATOM 0 H1 MET A 1 8.692 -0.143 11.005 1.00 2.21 H new ATOM 0 H2 MET A 1 9.806 0.980 10.386 1.00 2.21 H new ATOM 0 H3 MET A 1 8.193 1.441 10.649 1.00 2.21 H new ATOM 0 HA MET A 1 9.416 0.125 8.456 1.00 1.77 H new ATOM 0 HB2 MET A 1 6.835 -1.021 9.563 1.00 2.14 H new ATOM 0 HB3 MET A 1 7.425 -1.308 7.939 1.00 2.14 H new ATOM 0 HG2 MET A 1 8.226 -3.189 8.940 1.00 2.56 H new ATOM 0 HG3 MET A 1 9.602 -2.134 9.200 1.00 2.56 H new ATOM 0 HE1 MET A 1 6.653 -3.662 12.405 1.00 2.71 H new ATOM 0 HE2 MET A 1 6.088 -2.435 11.247 1.00 2.71 H new ATOM 0 HE3 MET A 1 6.621 -4.030 10.664 1.00 2.71 H new ATOM 20 N GLN A 2 8.218 2.073 7.346 1.00 0.78 N ATOM 21 CA GLN A 2 7.582 3.201 6.674 1.00 0.63 C ATOM 22 C GLN A 2 6.759 2.641 5.528 1.00 0.52 C ATOM 23 O GLN A 2 7.269 2.005 4.602 1.00 0.91 O ATOM 24 CB GLN A 2 8.633 4.196 6.163 1.00 0.73 C ATOM 25 CG GLN A 2 7.999 5.531 5.730 1.00 0.86 C ATOM 26 CD GLN A 2 9.052 6.591 5.412 1.00 1.57 C ATOM 27 OE1 GLN A 2 10.148 6.273 4.957 1.00 2.84 O ATOM 28 NE2 GLN A 2 8.756 7.867 5.617 1.00 1.88 N ATOM 0 H GLN A 2 9.174 1.910 7.031 1.00 0.78 H new ATOM 0 HA GLN A 2 6.942 3.747 7.368 1.00 0.63 H new ATOM 0 HB2 GLN A 2 9.369 4.381 6.946 1.00 0.73 H new ATOM 0 HB3 GLN A 2 9.168 3.758 5.320 1.00 0.73 H new ATOM 0 HG2 GLN A 2 7.374 5.367 4.852 1.00 0.86 H new ATOM 0 HG3 GLN A 2 7.346 5.896 6.523 1.00 0.86 H new ATOM 0 HE21 GLN A 2 7.844 8.125 5.995 1.00 1.88 H new ATOM 0 HE22 GLN A 2 9.440 8.591 5.397 1.00 1.88 H new ATOM 37 N THR A 3 5.461 2.871 5.621 1.00 0.78 N ATOM 38 CA THR A 3 4.494 2.434 4.642 1.00 0.69 C ATOM 39 C THR A 3 4.468 3.479 3.521 1.00 0.68 C ATOM 40 O THR A 3 4.738 4.654 3.764 1.00 1.23 O ATOM 41 CB THR A 3 3.173 2.264 5.403 1.00 0.72 C ATOM 42 OG1 THR A 3 3.308 1.220 6.348 1.00 0.97 O ATOM 43 CG2 THR A 3 1.974 1.952 4.511 1.00 0.99 C ATOM 0 H THR A 3 5.045 3.380 6.401 1.00 0.78 H new ATOM 0 HA THR A 3 4.721 1.483 4.160 1.00 0.69 H new ATOM 0 HB THR A 3 2.975 3.224 5.879 1.00 0.72 H new ATOM 0 HG1 THR A 3 3.489 1.601 7.233 1.00 0.97 H new ATOM 0 HG21 THR A 3 1.080 1.847 5.126 1.00 0.99 H new ATOM 0 HG22 THR A 3 1.830 2.764 3.798 1.00 0.99 H new ATOM 0 HG23 THR A 3 2.154 1.022 3.971 1.00 0.99 H new ATOM 51 N VAL A 4 4.206 3.068 2.286 1.00 0.75 N ATOM 52 CA VAL A 4 4.148 3.927 1.113 1.00 0.60 C ATOM 53 C VAL A 4 2.967 3.410 0.286 1.00 0.52 C ATOM 54 O VAL A 4 2.759 2.199 0.260 1.00 0.66 O ATOM 55 CB VAL A 4 5.479 3.834 0.347 1.00 0.75 C ATOM 56 CG1 VAL A 4 5.493 4.768 -0.868 1.00 0.79 C ATOM 57 CG2 VAL A 4 6.668 4.206 1.247 1.00 0.94 C ATOM 0 H VAL A 4 4.021 2.089 2.067 1.00 0.75 H new ATOM 0 HA VAL A 4 4.005 4.979 1.360 1.00 0.60 H new ATOM 0 HB VAL A 4 5.572 2.799 0.017 1.00 0.75 H new ATOM 0 HG11 VAL A 4 6.448 4.677 -1.386 1.00 0.79 H new ATOM 0 HG12 VAL A 4 4.685 4.495 -1.546 1.00 0.79 H new ATOM 0 HG13 VAL A 4 5.357 5.798 -0.537 1.00 0.79 H new ATOM 0 HG21 VAL A 4 7.594 4.130 0.677 1.00 0.94 H new ATOM 0 HG22 VAL A 4 6.546 5.228 1.607 1.00 0.94 H new ATOM 0 HG23 VAL A 4 6.709 3.524 2.096 1.00 0.94 H new ATOM 67 N ILE A 5 2.163 4.271 -0.347 1.00 0.44 N ATOM 68 CA ILE A 5 0.887 3.860 -0.931 1.00 0.44 C ATOM 69 C ILE A 5 0.777 4.457 -2.321 1.00 0.47 C ATOM 70 O ILE A 5 0.887 5.669 -2.463 1.00 0.62 O ATOM 71 CB ILE A 5 -0.286 4.297 -0.041 1.00 0.56 C ATOM 72 CG1 ILE A 5 -0.051 3.822 1.404 1.00 0.86 C ATOM 73 CG2 ILE A 5 -1.609 3.813 -0.663 1.00 0.61 C ATOM 74 CD1 ILE A 5 -1.307 3.794 2.276 1.00 1.56 C ATOM 0 H ILE A 5 2.377 5.261 -0.467 1.00 0.44 H new ATOM 0 HA ILE A 5 0.846 2.773 -1.002 1.00 0.44 H new ATOM 0 HB ILE A 5 -0.355 5.384 0.012 1.00 0.56 H new ATOM 0 HG12 ILE A 5 0.380 2.821 1.378 1.00 0.86 H new ATOM 0 HG13 ILE A 5 0.686 4.475 1.872 1.00 0.86 H new ATOM 0 HG21 ILE A 5 -2.442 4.123 -0.032 1.00 0.61 H new ATOM 0 HG22 ILE A 5 -1.725 4.247 -1.656 1.00 0.61 H new ATOM 0 HG23 ILE A 5 -1.598 2.726 -0.742 1.00 0.61 H new ATOM 0 HD11 ILE A 5 -1.048 3.447 3.276 1.00 1.56 H new ATOM 0 HD12 ILE A 5 -1.730 4.797 2.338 1.00 1.56 H new ATOM 0 HD13 ILE A 5 -2.040 3.118 1.836 1.00 1.56 H new ATOM 86 N PHE A 6 0.612 3.621 -3.344 1.00 0.62 N ATOM 87 CA PHE A 6 0.874 4.011 -4.707 1.00 0.60 C ATOM 88 C PHE A 6 -0.426 4.356 -5.443 1.00 1.10 C ATOM 89 O PHE A 6 -0.887 3.586 -6.280 1.00 1.85 O ATOM 90 CB PHE A 6 1.624 2.852 -5.377 1.00 0.64 C ATOM 91 CG PHE A 6 3.114 2.746 -5.094 1.00 0.79 C ATOM 92 CD1 PHE A 6 3.603 2.678 -3.774 1.00 1.67 C ATOM 93 CD2 PHE A 6 4.008 2.599 -6.172 1.00 1.41 C ATOM 94 CE1 PHE A 6 4.975 2.487 -3.540 1.00 2.13 C ATOM 95 CE2 PHE A 6 5.376 2.396 -5.931 1.00 1.91 C ATOM 96 CZ PHE A 6 5.855 2.305 -4.616 1.00 2.03 C ATOM 0 H PHE A 6 0.293 2.658 -3.240 1.00 0.62 H new ATOM 0 HA PHE A 6 1.484 4.914 -4.739 1.00 0.60 H new ATOM 0 HB2 PHE A 6 1.152 1.919 -5.069 1.00 0.64 H new ATOM 0 HB3 PHE A 6 1.488 2.937 -6.455 1.00 0.64 H new ATOM 0 HD1 PHE A 6 2.922 2.773 -2.941 1.00 1.67 H new ATOM 0 HD2 PHE A 6 3.640 2.643 -7.187 1.00 1.41 H new ATOM 0 HE1 PHE A 6 5.353 2.480 -2.528 1.00 2.13 H new ATOM 0 HE2 PHE A 6 6.062 2.310 -6.761 1.00 1.91 H new ATOM 0 HZ PHE A 6 6.899 2.095 -4.433 1.00 2.03 H new ATOM 106 N GLY A 7 -1.009 5.523 -5.164 1.00 1.33 N ATOM 107 CA GLY A 7 -1.959 6.193 -6.048 1.00 2.04 C ATOM 108 C GLY A 7 -3.341 5.555 -6.184 1.00 1.33 C ATOM 109 O GLY A 7 -4.344 6.166 -5.810 1.00 2.63 O ATOM 0 H GLY A 7 -0.830 6.037 -4.301 1.00 1.33 H new ATOM 0 HA2 GLY A 7 -2.090 7.215 -5.694 1.00 2.04 H new ATOM 0 HA3 GLY A 7 -1.514 6.255 -7.041 1.00 2.04 H new ATOM 113 N ARG A 8 -3.420 4.380 -6.801 1.00 1.55 N ATOM 114 CA ARG A 8 -4.656 3.764 -7.259 1.00 2.22 C ATOM 115 C ARG A 8 -5.492 3.183 -6.119 1.00 2.33 C ATOM 116 O ARG A 8 -5.743 1.982 -6.099 1.00 3.54 O ATOM 117 CB ARG A 8 -4.366 2.729 -8.366 1.00 4.14 C ATOM 118 CG ARG A 8 -3.337 1.642 -7.993 1.00 5.67 C ATOM 119 CD ARG A 8 -2.614 1.102 -9.229 1.00 7.10 C ATOM 120 NE ARG A 8 -3.501 0.399 -10.169 1.00 8.45 N ATOM 121 CZ ARG A 8 -3.762 -0.915 -10.163 1.00 10.08 C ATOM 122 NH1 ARG A 8 -3.290 -1.668 -9.172 1.00 10.63 N ATOM 123 NH2 ARG A 8 -4.497 -1.465 -11.128 1.00 11.54 N ATOM 0 H ARG A 8 -2.596 3.813 -7.002 1.00 1.55 H new ATOM 0 HA ARG A 8 -5.272 4.553 -7.690 1.00 2.22 H new ATOM 0 HB2 ARG A 8 -5.302 2.242 -8.641 1.00 4.14 H new ATOM 0 HB3 ARG A 8 -4.009 3.257 -9.251 1.00 4.14 H new ATOM 0 HG2 ARG A 8 -2.608 2.055 -7.296 1.00 5.67 H new ATOM 0 HG3 ARG A 8 -3.842 0.824 -7.479 1.00 5.67 H new ATOM 0 HD2 ARG A 8 -2.131 1.930 -9.748 1.00 7.10 H new ATOM 0 HD3 ARG A 8 -1.824 0.422 -8.910 1.00 7.10 H new ATOM 0 HE ARG A 8 -3.957 0.961 -10.888 1.00 8.45 H new ATOM 0 HH11 ARG A 8 -2.736 -1.243 -8.428 1.00 10.63 H new ATOM 0 HH12 ARG A 8 -3.482 -2.670 -9.157 1.00 10.63 H new ATOM 0 HH21 ARG A 8 -4.867 -0.885 -11.881 1.00 11.54 H new ATOM 0 HH22 ARG A 8 -4.690 -2.466 -11.114 1.00 11.54 H new ATOM 137 N SER A 9 -5.967 4.001 -5.180 1.00 2.47 N ATOM 138 CA SER A 9 -7.110 3.559 -4.399 1.00 3.20 C ATOM 139 C SER A 9 -8.300 3.645 -5.361 1.00 2.47 C ATOM 140 O SER A 9 -8.388 4.595 -6.143 1.00 2.63 O ATOM 141 CB SER A 9 -7.270 4.369 -3.107 1.00 4.52 C ATOM 142 OG SER A 9 -7.721 5.689 -3.330 1.00 4.33 O ATOM 0 H SER A 9 -5.599 4.925 -4.952 1.00 2.47 H new ATOM 0 HA SER A 9 -7.002 2.539 -4.029 1.00 3.20 H new ATOM 0 HB2 SER A 9 -7.974 3.858 -2.450 1.00 4.52 H new ATOM 0 HB3 SER A 9 -6.313 4.402 -2.586 1.00 4.52 H new ATOM 0 HG SER A 9 -7.806 6.155 -2.472 1.00 4.33 H new ATOM 148 N GLY A 10 -9.164 2.635 -5.410 1.00 2.92 N ATOM 149 CA GLY A 10 -10.143 2.587 -6.483 1.00 2.64 C ATOM 150 C GLY A 10 -11.099 1.419 -6.327 1.00 2.33 C ATOM 151 O GLY A 10 -11.026 0.455 -7.091 1.00 3.39 O ATOM 0 H GLY A 10 -9.205 1.865 -4.743 1.00 2.92 H new ATOM 0 HA2 GLY A 10 -10.708 3.519 -6.500 1.00 2.64 H new ATOM 0 HA3 GLY A 10 -9.628 2.509 -7.441 1.00 2.64 H new ATOM 155 N CYS A 11 -12.001 1.516 -5.353 1.00 1.52 N ATOM 156 CA CYS A 11 -13.001 0.539 -4.920 1.00 1.18 C ATOM 157 C CYS A 11 -13.184 0.784 -3.424 1.00 1.03 C ATOM 158 O CYS A 11 -12.193 1.051 -2.741 1.00 1.13 O ATOM 159 CB CYS A 11 -12.540 -0.903 -5.154 1.00 1.44 C ATOM 160 SG CYS A 11 -13.242 -2.160 -4.070 1.00 2.77 S ATOM 0 H CYS A 11 -12.056 2.365 -4.790 1.00 1.52 H new ATOM 0 HA CYS A 11 -13.924 0.660 -5.487 1.00 1.18 H new ATOM 0 HB2 CYS A 11 -12.773 -1.172 -6.184 1.00 1.44 H new ATOM 0 HB3 CYS A 11 -11.455 -0.934 -5.054 1.00 1.44 H new ATOM 165 N PRO A 12 -14.395 0.714 -2.868 1.00 1.00 N ATOM 166 CA PRO A 12 -14.605 1.090 -1.484 1.00 1.07 C ATOM 167 C PRO A 12 -13.676 0.320 -0.546 1.00 1.01 C ATOM 168 O PRO A 12 -13.003 0.905 0.305 1.00 1.13 O ATOM 169 CB PRO A 12 -16.088 0.847 -1.201 1.00 1.27 C ATOM 170 CG PRO A 12 -16.512 -0.115 -2.313 1.00 1.26 C ATOM 171 CD PRO A 12 -15.640 0.314 -3.489 1.00 1.12 C ATOM 0 HA PRO A 12 -14.359 2.137 -1.307 1.00 1.07 H new ATOM 0 HB2 PRO A 12 -16.242 0.412 -0.214 1.00 1.27 H new ATOM 0 HB3 PRO A 12 -16.660 1.774 -1.233 1.00 1.27 H new ATOM 0 HG2 PRO A 12 -16.334 -1.154 -2.037 1.00 1.26 H new ATOM 0 HG3 PRO A 12 -17.573 -0.023 -2.543 1.00 1.26 H new ATOM 0 HD2 PRO A 12 -15.490 -0.503 -4.195 1.00 1.12 H new ATOM 0 HD3 PRO A 12 -16.093 1.136 -4.044 1.00 1.12 H new ATOM 179 N TYR A 13 -13.589 -0.996 -0.736 1.00 0.99 N ATOM 180 CA TYR A 13 -12.697 -1.828 0.049 1.00 1.10 C ATOM 181 C TYR A 13 -11.232 -1.615 -0.330 1.00 0.96 C ATOM 182 O TYR A 13 -10.338 -2.021 0.407 1.00 1.03 O ATOM 183 CB TYR A 13 -13.079 -3.299 -0.122 1.00 1.49 C ATOM 184 CG TYR A 13 -12.652 -4.179 1.036 1.00 1.75 C ATOM 185 CD1 TYR A 13 -13.195 -3.941 2.314 1.00 3.38 C ATOM 186 CD2 TYR A 13 -11.848 -5.316 0.828 1.00 2.03 C ATOM 187 CE1 TYR A 13 -12.980 -4.854 3.356 1.00 3.81 C ATOM 188 CE2 TYR A 13 -11.615 -6.215 1.882 1.00 2.51 C ATOM 189 CZ TYR A 13 -12.232 -6.015 3.125 1.00 2.87 C ATOM 190 OH TYR A 13 -12.121 -6.944 4.111 1.00 3.48 O ATOM 0 H TYR A 13 -14.132 -1.505 -1.433 1.00 0.99 H new ATOM 0 HA TYR A 13 -12.806 -1.539 1.094 1.00 1.10 H new ATOM 0 HB2 TYR A 13 -14.160 -3.373 -0.243 1.00 1.49 H new ATOM 0 HB3 TYR A 13 -12.629 -3.678 -1.040 1.00 1.49 H new ATOM 0 HD1 TYR A 13 -13.780 -3.051 2.492 1.00 3.38 H new ATOM 0 HD2 TYR A 13 -11.410 -5.497 -0.143 1.00 2.03 H new ATOM 0 HE1 TYR A 13 -13.391 -4.662 4.336 1.00 3.81 H new ATOM 0 HE2 TYR A 13 -10.960 -7.061 1.735 1.00 2.51 H new ATOM 0 HH TYR A 13 -11.571 -7.692 3.796 1.00 3.48 H new ATOM 200 N SER A 14 -10.942 -1.068 -1.508 1.00 0.90 N ATOM 201 CA SER A 14 -9.572 -0.767 -1.901 1.00 0.90 C ATOM 202 C SER A 14 -9.059 0.348 -0.993 1.00 0.75 C ATOM 203 O SER A 14 -8.022 0.193 -0.351 1.00 0.80 O ATOM 204 CB SER A 14 -9.486 -0.387 -3.387 1.00 0.98 C ATOM 205 OG SER A 14 -8.366 0.401 -3.709 1.00 1.22 O ATOM 0 H SER A 14 -11.642 -0.824 -2.208 1.00 0.90 H new ATOM 0 HA SER A 14 -8.944 -1.650 -1.783 1.00 0.90 H new ATOM 0 HB2 SER A 14 -9.461 -1.298 -3.984 1.00 0.98 H new ATOM 0 HB3 SER A 14 -10.391 0.153 -3.667 1.00 0.98 H new ATOM 0 HG SER A 14 -8.437 1.269 -3.260 1.00 1.22 H new ATOM 211 N VAL A 15 -9.810 1.449 -0.912 1.00 0.65 N ATOM 212 CA VAL A 15 -9.492 2.581 -0.046 1.00 0.60 C ATOM 213 C VAL A 15 -9.238 2.103 1.386 1.00 0.46 C ATOM 214 O VAL A 15 -8.356 2.628 2.059 1.00 0.45 O ATOM 215 CB VAL A 15 -10.637 3.601 -0.122 1.00 0.75 C ATOM 216 CG1 VAL A 15 -10.433 4.759 0.856 1.00 0.89 C ATOM 217 CG2 VAL A 15 -10.783 4.197 -1.527 1.00 0.92 C ATOM 0 H VAL A 15 -10.665 1.578 -1.453 1.00 0.65 H new ATOM 0 HA VAL A 15 -8.576 3.067 -0.382 1.00 0.60 H new ATOM 0 HB VAL A 15 -11.539 3.047 0.140 1.00 0.75 H new ATOM 0 HG11 VAL A 15 -11.265 5.458 0.771 1.00 0.89 H new ATOM 0 HG12 VAL A 15 -10.387 4.372 1.874 1.00 0.89 H new ATOM 0 HG13 VAL A 15 -9.501 5.273 0.621 1.00 0.89 H new ATOM 0 HG21 VAL A 15 -11.605 4.913 -1.535 1.00 0.92 H new ATOM 0 HG22 VAL A 15 -9.858 4.702 -1.806 1.00 0.92 H new ATOM 0 HG23 VAL A 15 -10.990 3.400 -2.241 1.00 0.92 H new ATOM 227 N ARG A 16 -9.952 1.070 1.832 1.00 0.48 N ATOM 228 CA ARG A 16 -9.750 0.461 3.142 1.00 0.47 C ATOM 229 C ARG A 16 -8.269 0.188 3.446 1.00 0.42 C ATOM 230 O ARG A 16 -7.851 0.274 4.597 1.00 0.42 O ATOM 231 CB ARG A 16 -10.615 -0.805 3.254 1.00 0.63 C ATOM 232 CG ARG A 16 -11.181 -1.033 4.656 1.00 1.23 C ATOM 233 CD ARG A 16 -10.243 -1.790 5.594 1.00 2.31 C ATOM 234 NE ARG A 16 -10.831 -1.892 6.937 1.00 2.81 N ATOM 235 CZ ARG A 16 -10.531 -1.141 8.009 1.00 4.00 C ATOM 236 NH1 ARG A 16 -9.633 -0.156 7.933 1.00 5.10 N ATOM 237 NH2 ARG A 16 -11.152 -1.353 9.165 1.00 4.80 N ATOM 0 H ARG A 16 -10.693 0.630 1.287 1.00 0.48 H new ATOM 0 HA ARG A 16 -10.070 1.171 3.905 1.00 0.47 H new ATOM 0 HB2 ARG A 16 -11.439 -0.736 2.544 1.00 0.63 H new ATOM 0 HB3 ARG A 16 -10.018 -1.670 2.966 1.00 0.63 H new ATOM 0 HG2 ARG A 16 -11.420 -0.067 5.101 1.00 1.23 H new ATOM 0 HG3 ARG A 16 -12.117 -1.585 4.572 1.00 1.23 H new ATOM 0 HD2 ARG A 16 -10.050 -2.787 5.198 1.00 2.31 H new ATOM 0 HD3 ARG A 16 -9.283 -1.278 5.649 1.00 2.31 H new ATOM 0 HE ARG A 16 -11.543 -2.610 7.069 1.00 2.81 H new ATOM 0 HH11 ARG A 16 -9.161 0.037 7.049 1.00 5.10 H new ATOM 0 HH12 ARG A 16 -9.419 0.404 8.758 1.00 5.10 H new ATOM 0 HH21 ARG A 16 -11.857 -2.087 9.238 1.00 4.80 H new ATOM 0 HH22 ARG A 16 -10.924 -0.782 9.979 1.00 4.80 H new ATOM 251 N ALA A 17 -7.459 -0.130 2.434 1.00 0.46 N ATOM 252 CA ALA A 17 -6.028 -0.318 2.623 1.00 0.48 C ATOM 253 C ALA A 17 -5.358 0.983 3.082 1.00 0.46 C ATOM 254 O ALA A 17 -4.563 0.969 4.019 1.00 0.51 O ATOM 255 CB ALA A 17 -5.384 -0.828 1.333 1.00 0.53 C ATOM 0 H ALA A 17 -7.776 -0.262 1.474 1.00 0.46 H new ATOM 0 HA ALA A 17 -5.883 -1.064 3.404 1.00 0.48 H new ATOM 0 HB1 ALA A 17 -4.314 -0.964 1.490 1.00 0.53 H new ATOM 0 HB2 ALA A 17 -5.834 -1.781 1.054 1.00 0.53 H new ATOM 0 HB3 ALA A 17 -5.545 -0.103 0.535 1.00 0.53 H new ATOM 261 N LYS A 18 -5.676 2.110 2.429 1.00 0.45 N ATOM 262 CA LYS A 18 -5.188 3.411 2.873 1.00 0.55 C ATOM 263 C LYS A 18 -5.665 3.575 4.308 1.00 0.63 C ATOM 264 O LYS A 18 -4.889 3.948 5.181 1.00 0.71 O ATOM 265 CB LYS A 18 -5.715 4.580 2.019 1.00 0.68 C ATOM 266 CG LYS A 18 -5.435 5.919 2.739 1.00 1.07 C ATOM 267 CD LYS A 18 -5.755 7.120 1.852 1.00 1.08 C ATOM 268 CE LYS A 18 -5.472 8.445 2.585 1.00 1.52 C ATOM 269 NZ LYS A 18 -5.948 9.610 1.813 1.00 1.78 N ATOM 0 H LYS A 18 -6.266 2.141 1.597 1.00 0.45 H new ATOM 0 HA LYS A 18 -4.102 3.439 2.780 1.00 0.55 H new ATOM 0 HB2 LYS A 18 -5.234 4.574 1.041 1.00 0.68 H new ATOM 0 HB3 LYS A 18 -6.785 4.465 1.848 1.00 0.68 H new ATOM 0 HG2 LYS A 18 -6.030 5.972 3.651 1.00 1.07 H new ATOM 0 HG3 LYS A 18 -4.388 5.958 3.039 1.00 1.07 H new ATOM 0 HD2 LYS A 18 -5.159 7.071 0.940 1.00 1.08 H new ATOM 0 HD3 LYS A 18 -6.802 7.084 1.551 1.00 1.08 H new ATOM 0 HE2 LYS A 18 -5.958 8.432 3.561 1.00 1.52 H new ATOM 0 HE3 LYS A 18 -4.401 8.540 2.764 1.00 1.52 H new ATOM 0 HZ1 LYS A 18 -5.740 10.483 2.338 1.00 1.78 H new ATOM 0 HZ2 LYS A 18 -5.466 9.637 0.892 1.00 1.78 H new ATOM 0 HZ3 LYS A 18 -6.974 9.532 1.664 1.00 1.78 H new ATOM 283 N ASP A 19 -6.960 3.335 4.518 1.00 0.63 N ATOM 284 CA ASP A 19 -7.612 3.575 5.789 1.00 0.63 C ATOM 285 C ASP A 19 -6.867 2.853 6.907 1.00 0.61 C ATOM 286 O ASP A 19 -6.555 3.463 7.918 1.00 0.65 O ATOM 287 CB ASP A 19 -9.088 3.174 5.701 1.00 0.65 C ATOM 288 CG ASP A 19 -9.931 3.936 6.698 1.00 0.89 C ATOM 289 OD1 ASP A 19 -10.131 5.145 6.443 1.00 2.06 O ATOM 290 OD2 ASP A 19 -10.481 3.300 7.620 1.00 1.72 O ATOM 0 H ASP A 19 -7.583 2.966 3.800 1.00 0.63 H new ATOM 0 HA ASP A 19 -7.583 4.638 6.027 1.00 0.63 H new ATOM 0 HB2 ASP A 19 -9.457 3.361 4.693 1.00 0.65 H new ATOM 0 HB3 ASP A 19 -9.187 2.104 5.883 1.00 0.65 H new ATOM 295 N LEU A 20 -6.519 1.579 6.706 1.00 0.59 N ATOM 296 CA LEU A 20 -5.726 0.822 7.670 1.00 0.55 C ATOM 297 C LEU A 20 -4.462 1.591 8.056 1.00 0.49 C ATOM 298 O LEU A 20 -4.220 1.818 9.240 1.00 0.51 O ATOM 299 CB LEU A 20 -5.361 -0.571 7.125 1.00 0.65 C ATOM 300 CG LEU A 20 -4.603 -1.429 8.162 1.00 0.78 C ATOM 301 CD1 LEU A 20 -5.514 -1.869 9.309 1.00 1.60 C ATOM 302 CD2 LEU A 20 -4.009 -2.682 7.515 1.00 1.90 C ATOM 0 H LEU A 20 -6.779 1.049 5.874 1.00 0.59 H new ATOM 0 HA LEU A 20 -6.336 0.685 8.563 1.00 0.55 H new ATOM 0 HB2 LEU A 20 -6.271 -1.090 6.823 1.00 0.65 H new ATOM 0 HB3 LEU A 20 -4.747 -0.459 6.231 1.00 0.65 H new ATOM 0 HG LEU A 20 -3.805 -0.799 8.555 1.00 0.78 H new ATOM 0 HD11 LEU A 20 -4.943 -2.470 10.017 1.00 1.60 H new ATOM 0 HD12 LEU A 20 -5.910 -0.990 9.817 1.00 1.60 H new ATOM 0 HD13 LEU A 20 -6.339 -2.461 8.912 1.00 1.60 H new ATOM 0 HD21 LEU A 20 -3.482 -3.266 8.269 1.00 1.90 H new ATOM 0 HD22 LEU A 20 -4.810 -3.284 7.085 1.00 1.90 H new ATOM 0 HD23 LEU A 20 -3.312 -2.390 6.729 1.00 1.90 H new ATOM 314 N ALA A 21 -3.646 1.961 7.066 1.00 0.47 N ATOM 315 CA ALA A 21 -2.385 2.655 7.309 1.00 0.45 C ATOM 316 C ALA A 21 -2.617 3.979 8.027 1.00 0.42 C ATOM 317 O ALA A 21 -1.936 4.284 9.000 1.00 0.48 O ATOM 318 CB ALA A 21 -1.663 2.932 5.987 1.00 0.51 C ATOM 0 H ALA A 21 -3.842 1.788 6.080 1.00 0.47 H new ATOM 0 HA ALA A 21 -1.772 2.009 7.937 1.00 0.45 H new ATOM 0 HB1 ALA A 21 -0.725 3.450 6.186 1.00 0.51 H new ATOM 0 HB2 ALA A 21 -1.457 1.989 5.481 1.00 0.51 H new ATOM 0 HB3 ALA A 21 -2.293 3.554 5.352 1.00 0.51 H new ATOM 324 N GLU A 22 -3.540 4.786 7.514 1.00 0.40 N ATOM 325 CA GLU A 22 -3.793 6.128 8.000 1.00 0.46 C ATOM 326 C GLU A 22 -4.251 6.033 9.456 1.00 0.54 C ATOM 327 O GLU A 22 -3.679 6.682 10.327 1.00 0.65 O ATOM 328 CB GLU A 22 -4.805 6.804 7.063 1.00 0.63 C ATOM 329 CG GLU A 22 -5.232 8.213 7.514 1.00 0.86 C ATOM 330 CD GLU A 22 -6.683 8.290 7.941 1.00 1.48 C ATOM 331 OE1 GLU A 22 -7.518 7.648 7.277 1.00 2.28 O ATOM 332 OE2 GLU A 22 -6.985 9.049 8.887 1.00 2.61 O ATOM 0 H GLU A 22 -4.141 4.516 6.735 1.00 0.40 H new ATOM 0 HA GLU A 22 -2.900 6.752 7.992 1.00 0.46 H new ATOM 0 HB2 GLU A 22 -4.373 6.869 6.064 1.00 0.63 H new ATOM 0 HB3 GLU A 22 -5.691 6.174 6.987 1.00 0.63 H new ATOM 0 HG2 GLU A 22 -4.599 8.529 8.343 1.00 0.86 H new ATOM 0 HG3 GLU A 22 -5.063 8.915 6.698 1.00 0.86 H new ATOM 339 N LYS A 23 -5.232 5.176 9.730 1.00 0.56 N ATOM 340 CA LYS A 23 -5.651 4.885 11.088 1.00 0.68 C ATOM 341 C LYS A 23 -4.443 4.427 11.904 1.00 0.66 C ATOM 342 O LYS A 23 -4.130 5.070 12.891 1.00 0.77 O ATOM 343 CB LYS A 23 -6.827 3.901 11.106 1.00 0.86 C ATOM 344 CG LYS A 23 -8.193 4.574 10.894 1.00 2.28 C ATOM 345 CD LYS A 23 -8.221 5.642 9.792 1.00 4.03 C ATOM 346 CE LYS A 23 -9.649 6.146 9.585 1.00 5.54 C ATOM 347 NZ LYS A 23 -9.693 7.285 8.657 1.00 7.45 N ATOM 0 H LYS A 23 -5.754 4.668 9.016 1.00 0.56 H new ATOM 0 HA LYS A 23 -6.032 5.788 11.564 1.00 0.68 H new ATOM 0 HB2 LYS A 23 -6.675 3.152 10.329 1.00 0.86 H new ATOM 0 HB3 LYS A 23 -6.835 3.374 12.060 1.00 0.86 H new ATOM 0 HG2 LYS A 23 -8.928 3.805 10.654 1.00 2.28 H new ATOM 0 HG3 LYS A 23 -8.506 5.032 11.832 1.00 2.28 H new ATOM 0 HD2 LYS A 23 -7.570 6.473 10.063 1.00 4.03 H new ATOM 0 HD3 LYS A 23 -7.836 5.226 8.861 1.00 4.03 H new ATOM 0 HE2 LYS A 23 -10.268 5.337 9.198 1.00 5.54 H new ATOM 0 HE3 LYS A 23 -10.074 6.441 10.544 1.00 5.54 H new ATOM 0 HZ1 LYS A 23 -10.601 7.285 8.150 1.00 7.45 H new ATOM 0 HZ2 LYS A 23 -9.594 8.172 9.191 1.00 7.45 H new ATOM 0 HZ3 LYS A 23 -8.914 7.205 7.972 1.00 7.45 H new ATOM 361 N LEU A 24 -3.680 3.421 11.469 1.00 0.57 N ATOM 362 CA LEU A 24 -2.505 2.972 12.213 1.00 0.67 C ATOM 363 C LEU A 24 -1.557 4.140 12.518 1.00 0.76 C ATOM 364 O LEU A 24 -0.941 4.182 13.577 1.00 0.89 O ATOM 365 CB LEU A 24 -1.757 1.863 11.451 1.00 0.69 C ATOM 366 CG LEU A 24 -2.241 0.422 11.679 1.00 0.79 C ATOM 367 CD1 LEU A 24 -1.381 -0.527 10.834 1.00 1.03 C ATOM 368 CD2 LEU A 24 -2.134 0.019 13.156 1.00 1.01 C ATOM 0 H LEU A 24 -3.856 2.904 10.607 1.00 0.57 H new ATOM 0 HA LEU A 24 -2.857 2.563 13.160 1.00 0.67 H new ATOM 0 HB2 LEU A 24 -1.822 2.079 10.385 1.00 0.69 H new ATOM 0 HB3 LEU A 24 -0.703 1.915 11.723 1.00 0.69 H new ATOM 0 HG LEU A 24 -3.289 0.359 11.387 1.00 0.79 H new ATOM 0 HD11 LEU A 24 -1.714 -1.553 10.987 1.00 1.03 H new ATOM 0 HD12 LEU A 24 -1.480 -0.266 9.780 1.00 1.03 H new ATOM 0 HD13 LEU A 24 -0.337 -0.436 11.134 1.00 1.03 H new ATOM 0 HD21 LEU A 24 -2.485 -1.006 13.280 1.00 1.01 H new ATOM 0 HD22 LEU A 24 -1.095 0.088 13.478 1.00 1.01 H new ATOM 0 HD23 LEU A 24 -2.746 0.688 13.761 1.00 1.01 H new ATOM 380 N SER A 25 -1.418 5.081 11.590 1.00 0.75 N ATOM 381 CA SER A 25 -0.596 6.273 11.721 1.00 0.91 C ATOM 382 C SER A 25 -1.238 7.276 12.702 1.00 1.20 C ATOM 383 O SER A 25 -0.538 8.040 13.369 1.00 1.49 O ATOM 384 CB SER A 25 -0.396 6.828 10.305 1.00 0.86 C ATOM 385 OG SER A 25 0.619 7.801 10.213 1.00 2.07 O ATOM 0 H SER A 25 -1.896 5.029 10.690 1.00 0.75 H new ATOM 0 HA SER A 25 0.380 6.053 12.154 1.00 0.91 H new ATOM 0 HB2 SER A 25 -0.158 6.004 9.632 1.00 0.86 H new ATOM 0 HB3 SER A 25 -1.334 7.262 9.959 1.00 0.86 H new ATOM 0 HG SER A 25 0.704 8.267 11.071 1.00 2.07 H new ATOM 391 N ASN A 26 -2.571 7.276 12.810 1.00 1.28 N ATOM 392 CA ASN A 26 -3.320 8.027 13.812 1.00 1.62 C ATOM 393 C ASN A 26 -3.190 7.366 15.187 1.00 1.68 C ATOM 394 O ASN A 26 -3.089 8.064 16.194 1.00 2.04 O ATOM 395 CB ASN A 26 -4.810 8.174 13.446 1.00 1.71 C ATOM 396 CG ASN A 26 -5.079 8.820 12.089 1.00 1.86 C ATOM 397 OD1 ASN A 26 -4.276 9.596 11.576 1.00 2.15 O ATOM 398 ND2 ASN A 26 -6.230 8.524 11.498 1.00 2.40 N ATOM 0 H ASN A 26 -3.171 6.738 12.184 1.00 1.28 H new ATOM 0 HA ASN A 26 -2.887 9.027 13.843 1.00 1.62 H new ATOM 0 HB2 ASN A 26 -5.271 7.187 13.460 1.00 1.71 H new ATOM 0 HB3 ASN A 26 -5.302 8.766 14.218 1.00 1.71 H new ATOM 0 HD21 ASN A 26 -6.464 8.944 10.598 1.00 2.40 H new ATOM 0 HD22 ASN A 26 -6.880 7.877 11.944 1.00 2.40 H new ATOM 405 N GLU A 27 -3.165 6.035 15.250 1.00 1.43 N ATOM 406 CA GLU A 27 -3.096 5.281 16.490 1.00 1.57 C ATOM 407 C GLU A 27 -1.677 5.410 17.040 1.00 1.91 C ATOM 408 O GLU A 27 -1.489 5.823 18.186 1.00 2.58 O ATOM 409 CB GLU A 27 -3.406 3.789 16.237 1.00 1.35 C ATOM 410 CG GLU A 27 -4.894 3.398 16.233 1.00 2.10 C ATOM 411 CD GLU A 27 -5.542 3.426 14.865 1.00 2.72 C ATOM 412 OE1 GLU A 27 -5.350 2.450 14.103 1.00 3.39 O ATOM 413 OE2 GLU A 27 -6.301 4.387 14.623 1.00 3.65 O ATOM 0 H GLU A 27 -3.193 5.443 14.420 1.00 1.43 H new ATOM 0 HA GLU A 27 -3.828 5.671 17.197 1.00 1.57 H new ATOM 0 HB2 GLU A 27 -2.975 3.507 15.277 1.00 1.35 H new ATOM 0 HB3 GLU A 27 -2.898 3.199 17.000 1.00 1.35 H new ATOM 0 HG2 GLU A 27 -4.995 2.396 16.650 1.00 2.10 H new ATOM 0 HG3 GLU A 27 -5.437 4.074 16.893 1.00 2.10 H new ATOM 420 N ARG A 28 -0.692 5.010 16.246 1.00 1.57 N ATOM 421 CA ARG A 28 0.704 4.953 16.635 1.00 1.76 C ATOM 422 C ARG A 28 1.432 6.228 16.214 1.00 1.74 C ATOM 423 O ARG A 28 0.831 7.211 15.777 1.00 1.91 O ATOM 424 CB ARG A 28 1.372 3.719 16.014 1.00 1.61 C ATOM 425 CG ARG A 28 0.612 2.425 16.329 1.00 2.09 C ATOM 426 CD ARG A 28 1.602 1.260 16.413 1.00 2.11 C ATOM 427 NE ARG A 28 2.537 1.245 15.281 1.00 2.31 N ATOM 428 CZ ARG A 28 2.430 0.553 14.144 1.00 3.26 C ATOM 429 NH1 ARG A 28 1.411 -0.284 13.935 1.00 3.73 N ATOM 430 NH2 ARG A 28 3.357 0.760 13.210 1.00 4.86 N ATOM 0 H ARG A 28 -0.852 4.708 15.285 1.00 1.57 H new ATOM 0 HA ARG A 28 0.762 4.873 17.721 1.00 1.76 H new ATOM 0 HB2 ARG A 28 1.434 3.847 14.933 1.00 1.61 H new ATOM 0 HB3 ARG A 28 2.394 3.637 16.384 1.00 1.61 H new ATOM 0 HG2 ARG A 28 0.073 2.527 17.271 1.00 2.09 H new ATOM 0 HG3 ARG A 28 -0.131 2.230 15.556 1.00 2.09 H new ATOM 0 HD2 ARG A 28 2.163 1.329 17.345 1.00 2.11 H new ATOM 0 HD3 ARG A 28 1.052 0.319 16.441 1.00 2.11 H new ATOM 0 HE ARG A 28 3.366 1.832 15.374 1.00 2.31 H new ATOM 0 HH11 ARG A 28 0.695 -0.405 14.651 1.00 3.73 H new ATOM 0 HH12 ARG A 28 1.349 -0.803 13.059 1.00 3.73 H new ATOM 0 HH21 ARG A 28 4.111 1.426 13.378 1.00 4.86 H new ATOM 0 HH22 ARG A 28 3.313 0.252 12.326 1.00 4.86 H new ATOM 444 N ASP A 29 2.751 6.196 16.369 1.00 1.75 N ATOM 445 CA ASP A 29 3.661 7.313 16.204 1.00 1.97 C ATOM 446 C ASP A 29 5.041 6.857 15.734 1.00 1.32 C ATOM 447 O ASP A 29 5.907 7.708 15.526 1.00 1.94 O ATOM 448 CB ASP A 29 3.807 8.049 17.540 1.00 2.62 C ATOM 449 CG ASP A 29 4.430 7.182 18.612 1.00 3.07 C ATOM 450 OD1 ASP A 29 3.961 6.037 18.782 1.00 3.91 O ATOM 451 OD2 ASP A 29 5.252 7.703 19.391 1.00 4.05 O ATOM 0 H ASP A 29 3.237 5.338 16.628 1.00 1.75 H new ATOM 0 HA ASP A 29 3.244 7.973 15.443 1.00 1.97 H new ATOM 0 HB2 ASP A 29 4.419 8.940 17.396 1.00 2.62 H new ATOM 0 HB3 ASP A 29 2.826 8.387 17.875 1.00 2.62 H new ATOM 456 N ASP A 30 5.242 5.543 15.589 1.00 0.82 N ATOM 457 CA ASP A 30 6.550 4.927 15.428 1.00 1.20 C ATOM 458 C ASP A 30 6.981 4.976 13.965 1.00 1.14 C ATOM 459 O ASP A 30 8.060 5.464 13.638 1.00 1.51 O ATOM 460 CB ASP A 30 6.520 3.504 16.014 1.00 2.04 C ATOM 461 CG ASP A 30 5.949 2.437 15.103 1.00 2.85 C ATOM 462 OD1 ASP A 30 4.816 2.590 14.599 1.00 3.79 O ATOM 463 OD2 ASP A 30 6.636 1.408 14.930 1.00 3.50 O ATOM 0 H ASP A 30 4.477 4.868 15.581 1.00 0.82 H new ATOM 0 HA ASP A 30 7.305 5.484 15.983 1.00 1.20 H new ATOM 0 HB2 ASP A 30 7.537 3.220 16.285 1.00 2.04 H new ATOM 0 HB3 ASP A 30 5.937 3.521 16.935 1.00 2.04 H new ATOM 468 N PHE A 31 6.129 4.475 13.074 1.00 0.89 N ATOM 469 CA PHE A 31 6.239 4.598 11.652 1.00 0.86 C ATOM 470 C PHE A 31 5.497 5.847 11.191 1.00 0.94 C ATOM 471 O PHE A 31 4.571 6.305 11.865 1.00 1.15 O ATOM 472 CB PHE A 31 5.637 3.326 11.056 1.00 0.80 C ATOM 473 CG PHE A 31 4.138 3.290 10.751 1.00 0.79 C ATOM 474 CD1 PHE A 31 3.191 3.424 11.784 1.00 1.97 C ATOM 475 CD2 PHE A 31 3.709 2.906 9.466 1.00 1.57 C ATOM 476 CE1 PHE A 31 1.831 3.185 11.529 1.00 2.23 C ATOM 477 CE2 PHE A 31 2.350 2.662 9.213 1.00 1.64 C ATOM 478 CZ PHE A 31 1.407 2.832 10.236 1.00 1.41 C ATOM 0 H PHE A 31 5.304 3.946 13.357 1.00 0.89 H new ATOM 0 HA PHE A 31 7.274 4.705 11.327 1.00 0.86 H new ATOM 0 HB2 PHE A 31 6.167 3.114 10.128 1.00 0.80 H new ATOM 0 HB3 PHE A 31 5.854 2.506 11.741 1.00 0.80 H new ATOM 0 HD1 PHE A 31 3.511 3.711 12.775 1.00 1.97 H new ATOM 0 HD2 PHE A 31 4.431 2.798 8.670 1.00 1.57 H new ATOM 0 HE1 PHE A 31 1.109 3.273 12.328 1.00 2.23 H new ATOM 0 HE2 PHE A 31 2.031 2.344 8.231 1.00 1.64 H new ATOM 0 HZ PHE A 31 0.356 2.692 10.031 1.00 1.41 H new ATOM 488 N GLN A 32 5.842 6.359 10.018 1.00 0.87 N ATOM 489 CA GLN A 32 5.005 7.240 9.228 1.00 0.78 C ATOM 490 C GLN A 32 4.539 6.422 8.019 1.00 0.63 C ATOM 491 O GLN A 32 5.097 5.356 7.741 1.00 0.75 O ATOM 492 CB GLN A 32 5.799 8.496 8.851 1.00 0.89 C ATOM 493 CG GLN A 32 6.169 9.362 10.067 1.00 1.21 C ATOM 494 CD GLN A 32 4.951 9.916 10.806 1.00 2.16 C ATOM 495 OE1 GLN A 32 4.524 11.043 10.563 1.00 3.33 O ATOM 496 NE2 GLN A 32 4.346 9.137 11.693 1.00 3.15 N ATOM 0 H GLN A 32 6.742 6.164 9.579 1.00 0.87 H new ATOM 0 HA GLN A 32 4.129 7.597 9.770 1.00 0.78 H new ATOM 0 HB2 GLN A 32 6.711 8.200 8.332 1.00 0.89 H new ATOM 0 HB3 GLN A 32 5.213 9.093 8.152 1.00 0.89 H new ATOM 0 HG2 GLN A 32 6.767 8.769 10.759 1.00 1.21 H new ATOM 0 HG3 GLN A 32 6.794 10.192 9.737 1.00 1.21 H new ATOM 0 HE21 GLN A 32 4.711 8.204 11.885 1.00 3.15 H new ATOM 0 HE22 GLN A 32 3.516 9.471 12.183 1.00 3.15 H new ATOM 505 N TYR A 33 3.494 6.872 7.323 1.00 0.59 N ATOM 506 CA TYR A 33 3.119 6.306 6.041 1.00 0.59 C ATOM 507 C TYR A 33 3.091 7.451 5.041 1.00 0.55 C ATOM 508 O TYR A 33 2.447 8.470 5.286 1.00 0.90 O ATOM 509 CB TYR A 33 1.774 5.556 6.100 1.00 0.76 C ATOM 510 CG TYR A 33 0.513 6.350 5.809 1.00 0.72 C ATOM 511 CD1 TYR A 33 0.001 7.252 6.756 1.00 1.97 C ATOM 512 CD2 TYR A 33 -0.088 6.252 4.541 1.00 1.65 C ATOM 513 CE1 TYR A 33 -1.118 8.040 6.438 1.00 2.00 C ATOM 514 CE2 TYR A 33 -1.229 7.009 4.240 1.00 1.63 C ATOM 515 CZ TYR A 33 -1.751 7.889 5.194 1.00 0.77 C ATOM 516 OH TYR A 33 -2.739 8.748 4.815 1.00 0.93 O ATOM 0 H TYR A 33 2.892 7.634 7.635 1.00 0.59 H new ATOM 0 HA TYR A 33 3.845 5.552 5.738 1.00 0.59 H new ATOM 0 HB2 TYR A 33 1.820 4.728 5.393 1.00 0.76 H new ATOM 0 HB3 TYR A 33 1.675 5.121 7.095 1.00 0.76 H new ATOM 0 HD1 TYR A 33 0.466 7.340 7.727 1.00 1.97 H new ATOM 0 HD2 TYR A 33 0.331 5.591 3.797 1.00 1.65 H new ATOM 0 HE1 TYR A 33 -1.491 8.761 7.150 1.00 2.00 H new ATOM 0 HE2 TYR A 33 -1.704 6.913 3.275 1.00 1.63 H new ATOM 0 HH TYR A 33 -2.475 9.206 3.990 1.00 0.93 H new ATOM 526 N GLN A 34 3.813 7.298 3.940 1.00 0.82 N ATOM 527 CA GLN A 34 3.729 8.188 2.806 1.00 0.82 C ATOM 528 C GLN A 34 2.562 7.707 1.948 1.00 0.78 C ATOM 529 O GLN A 34 2.269 6.514 1.900 1.00 1.02 O ATOM 530 CB GLN A 34 5.059 8.119 2.048 1.00 1.03 C ATOM 531 CG GLN A 34 5.161 9.107 0.882 1.00 1.34 C ATOM 532 CD GLN A 34 6.531 9.044 0.208 1.00 2.38 C ATOM 533 OE1 GLN A 34 7.430 8.331 0.657 1.00 3.49 O ATOM 534 NE2 GLN A 34 6.704 9.765 -0.889 1.00 2.95 N ATOM 0 H GLN A 34 4.482 6.538 3.814 1.00 0.82 H new ATOM 0 HA GLN A 34 3.558 9.225 3.094 1.00 0.82 H new ATOM 0 HB2 GLN A 34 5.874 8.311 2.746 1.00 1.03 H new ATOM 0 HB3 GLN A 34 5.197 7.107 1.667 1.00 1.03 H new ATOM 0 HG2 GLN A 34 4.384 8.887 0.149 1.00 1.34 H new ATOM 0 HG3 GLN A 34 4.980 10.119 1.245 1.00 1.34 H new ATOM 0 HE21 GLN A 34 5.945 10.348 -1.241 1.00 2.95 H new ATOM 0 HE22 GLN A 34 7.597 9.738 -1.382 1.00 2.95 H new ATOM 543 N TYR A 35 1.923 8.617 1.229 1.00 0.79 N ATOM 544 CA TYR A 35 1.078 8.283 0.096 1.00 0.75 C ATOM 545 C TYR A 35 1.676 8.982 -1.118 1.00 0.85 C ATOM 546 O TYR A 35 2.261 10.056 -0.983 1.00 1.10 O ATOM 547 CB TYR A 35 -0.370 8.690 0.371 1.00 0.77 C ATOM 548 CG TYR A 35 -1.373 8.082 -0.591 1.00 0.79 C ATOM 549 CD1 TYR A 35 -1.491 8.606 -1.893 1.00 1.84 C ATOM 550 CD2 TYR A 35 -2.291 7.117 -0.146 1.00 2.00 C ATOM 551 CE1 TYR A 35 -2.437 8.078 -2.786 1.00 1.94 C ATOM 552 CE2 TYR A 35 -3.239 6.595 -1.038 1.00 2.03 C ATOM 553 CZ TYR A 35 -3.286 7.048 -2.364 1.00 1.08 C ATOM 554 OH TYR A 35 -4.289 6.583 -3.157 1.00 1.41 O ATOM 0 H TYR A 35 1.978 9.618 1.419 1.00 0.79 H new ATOM 0 HA TYR A 35 1.047 7.209 -0.087 1.00 0.75 H new ATOM 0 HB2 TYR A 35 -0.633 8.397 1.387 1.00 0.77 H new ATOM 0 HB3 TYR A 35 -0.447 9.776 0.322 1.00 0.77 H new ATOM 0 HD1 TYR A 35 -0.851 9.418 -2.206 1.00 1.84 H new ATOM 0 HD2 TYR A 35 -2.267 6.778 0.879 1.00 2.00 H new ATOM 0 HE1 TYR A 35 -2.509 8.464 -3.792 1.00 1.94 H new ATOM 0 HE2 TYR A 35 -3.936 5.841 -0.702 1.00 2.03 H new ATOM 0 HH TYR A 35 -4.078 6.771 -4.095 1.00 1.41 H new ATOM 564 N VAL A 36 1.599 8.343 -2.277 1.00 0.78 N ATOM 565 CA VAL A 36 2.246 8.738 -3.514 1.00 0.91 C ATOM 566 C VAL A 36 1.208 8.594 -4.629 1.00 0.97 C ATOM 567 O VAL A 36 0.242 7.849 -4.460 1.00 1.32 O ATOM 568 CB VAL A 36 3.476 7.837 -3.733 1.00 0.87 C ATOM 569 CG1 VAL A 36 4.306 8.363 -4.912 1.00 1.38 C ATOM 570 CG2 VAL A 36 4.384 7.809 -2.499 1.00 0.98 C ATOM 0 H VAL A 36 1.052 7.488 -2.382 1.00 0.78 H new ATOM 0 HA VAL A 36 2.599 9.769 -3.494 1.00 0.91 H new ATOM 0 HB VAL A 36 3.106 6.831 -3.931 1.00 0.87 H new ATOM 0 HG11 VAL A 36 5.174 7.721 -5.061 1.00 1.38 H new ATOM 0 HG12 VAL A 36 3.696 8.363 -5.815 1.00 1.38 H new ATOM 0 HG13 VAL A 36 4.638 9.379 -4.698 1.00 1.38 H new ATOM 0 HG21 VAL A 36 5.240 7.163 -2.692 1.00 0.98 H new ATOM 0 HG22 VAL A 36 4.733 8.818 -2.281 1.00 0.98 H new ATOM 0 HG23 VAL A 36 3.826 7.426 -1.645 1.00 0.98 H new ATOM 580 N ASP A 37 1.366 9.323 -5.734 1.00 1.22 N ATOM 581 CA ASP A 37 0.418 9.366 -6.840 1.00 1.32 C ATOM 582 C ASP A 37 1.091 8.886 -8.123 1.00 1.21 C ATOM 583 O ASP A 37 2.031 9.497 -8.631 1.00 1.38 O ATOM 584 CB ASP A 37 -0.155 10.773 -7.001 1.00 1.70 C ATOM 585 CG ASP A 37 -1.240 10.823 -8.058 1.00 2.61 C ATOM 586 OD1 ASP A 37 -0.994 10.354 -9.186 1.00 4.13 O ATOM 587 OD2 ASP A 37 -2.327 11.343 -7.711 1.00 3.00 O ATOM 0 H ASP A 37 2.182 9.916 -5.886 1.00 1.22 H new ATOM 0 HA ASP A 37 -0.414 8.696 -6.623 1.00 1.32 H new ATOM 0 HB2 ASP A 37 -0.561 11.111 -6.048 1.00 1.70 H new ATOM 0 HB3 ASP A 37 0.645 11.463 -7.269 1.00 1.70 H new ATOM 592 N ILE A 38 0.589 7.774 -8.641 1.00 1.08 N ATOM 593 CA ILE A 38 1.099 7.117 -9.824 1.00 1.00 C ATOM 594 C ILE A 38 1.042 8.022 -11.052 1.00 1.27 C ATOM 595 O ILE A 38 1.951 7.981 -11.875 1.00 1.38 O ATOM 596 CB ILE A 38 0.332 5.801 -10.041 1.00 1.05 C ATOM 597 CG1 ILE A 38 -1.183 6.037 -10.209 1.00 1.43 C ATOM 598 CG2 ILE A 38 0.680 4.856 -8.881 1.00 1.14 C ATOM 599 CD1 ILE A 38 -1.952 4.744 -10.460 1.00 1.61 C ATOM 0 H ILE A 38 -0.211 7.293 -8.231 1.00 1.08 H new ATOM 0 HA ILE A 38 2.154 6.889 -9.673 1.00 1.00 H new ATOM 0 HB ILE A 38 0.638 5.334 -10.977 1.00 1.05 H new ATOM 0 HG12 ILE A 38 -1.574 6.520 -9.313 1.00 1.43 H new ATOM 0 HG13 ILE A 38 -1.351 6.723 -11.040 1.00 1.43 H new ATOM 0 HG21 ILE A 38 0.149 3.913 -9.009 1.00 1.14 H new ATOM 0 HG22 ILE A 38 1.754 4.670 -8.873 1.00 1.14 H new ATOM 0 HG23 ILE A 38 0.384 5.314 -7.937 1.00 1.14 H new ATOM 0 HD11 ILE A 38 -3.013 4.967 -10.571 1.00 1.61 H new ATOM 0 HD12 ILE A 38 -1.583 4.272 -11.371 1.00 1.61 H new ATOM 0 HD13 ILE A 38 -1.810 4.067 -9.618 1.00 1.61 H new ATOM 611 N ARG A 39 -0.017 8.812 -11.224 1.00 1.59 N ATOM 612 CA ARG A 39 -0.211 9.570 -12.453 1.00 1.92 C ATOM 613 C ARG A 39 0.536 10.888 -12.414 1.00 2.06 C ATOM 614 O ARG A 39 1.008 11.381 -13.442 1.00 2.94 O ATOM 615 CB ARG A 39 -1.686 9.714 -12.829 1.00 2.36 C ATOM 616 CG ARG A 39 -2.576 10.187 -11.685 1.00 2.91 C ATOM 617 CD ARG A 39 -4.010 10.340 -12.184 1.00 3.33 C ATOM 618 NE ARG A 39 -4.876 10.708 -11.062 1.00 4.14 N ATOM 619 CZ ARG A 39 -6.195 10.505 -11.005 1.00 4.74 C ATOM 620 NH1 ARG A 39 -6.846 9.997 -12.047 1.00 5.04 N ATOM 621 NH2 ARG A 39 -6.843 10.814 -9.889 1.00 5.93 N ATOM 0 H ARG A 39 -0.751 8.942 -10.528 1.00 1.59 H new ATOM 0 HA ARG A 39 0.230 8.992 -13.265 1.00 1.92 H new ATOM 0 HB2 ARG A 39 -1.772 10.418 -13.657 1.00 2.36 H new ATOM 0 HB3 ARG A 39 -2.054 8.753 -13.188 1.00 2.36 H new ATOM 0 HG2 ARG A 39 -2.540 9.472 -10.863 1.00 2.91 H new ATOM 0 HG3 ARG A 39 -2.212 11.138 -11.296 1.00 2.91 H new ATOM 0 HD2 ARG A 39 -4.058 11.103 -12.961 1.00 3.33 H new ATOM 0 HD3 ARG A 39 -4.353 9.407 -12.632 1.00 3.33 H new ATOM 0 HE ARG A 39 -4.436 11.156 -10.258 1.00 4.14 H new ATOM 0 HH11 ARG A 39 -6.338 9.759 -12.899 1.00 5.04 H new ATOM 0 HH12 ARG A 39 -7.853 9.845 -11.994 1.00 5.04 H new ATOM 0 HH21 ARG A 39 -6.334 11.199 -9.094 1.00 5.93 H new ATOM 0 HH22 ARG A 39 -7.850 10.666 -9.827 1.00 5.93 H new ATOM 635 N ALA A 40 0.707 11.419 -11.212 1.00 1.63 N ATOM 636 CA ALA A 40 1.717 12.432 -10.971 1.00 1.82 C ATOM 637 C ALA A 40 3.060 11.880 -11.437 1.00 1.70 C ATOM 638 O ALA A 40 3.709 12.459 -12.305 1.00 1.97 O ATOM 639 CB ALA A 40 1.762 12.830 -9.495 1.00 1.90 C ATOM 0 H ALA A 40 0.159 11.164 -10.391 1.00 1.63 H new ATOM 0 HA ALA A 40 1.475 13.337 -11.529 1.00 1.82 H new ATOM 0 HB1 ALA A 40 2.529 13.591 -9.346 1.00 1.90 H new ATOM 0 HB2 ALA A 40 0.793 13.229 -9.196 1.00 1.90 H new ATOM 0 HB3 ALA A 40 1.997 11.955 -8.889 1.00 1.90 H new ATOM 645 N GLU A 41 3.449 10.732 -10.889 1.00 1.41 N ATOM 646 CA GLU A 41 4.784 10.192 -11.062 1.00 1.59 C ATOM 647 C GLU A 41 5.010 9.566 -12.450 1.00 1.72 C ATOM 648 O GLU A 41 6.152 9.410 -12.884 1.00 2.43 O ATOM 649 CB GLU A 41 5.079 9.283 -9.854 1.00 1.52 C ATOM 650 CG GLU A 41 6.558 9.136 -9.476 1.00 2.13 C ATOM 651 CD GLU A 41 7.179 10.404 -8.913 1.00 2.54 C ATOM 652 OE1 GLU A 41 7.236 11.419 -9.638 1.00 3.26 O ATOM 653 OE2 GLU A 41 7.642 10.366 -7.757 1.00 3.33 O ATOM 0 H GLU A 41 2.841 10.152 -10.311 1.00 1.41 H new ATOM 0 HA GLU A 41 5.527 10.989 -11.064 1.00 1.59 H new ATOM 0 HB2 GLU A 41 4.539 9.672 -8.990 1.00 1.52 H new ATOM 0 HB3 GLU A 41 4.676 8.292 -10.062 1.00 1.52 H new ATOM 0 HG2 GLU A 41 6.657 8.337 -8.741 1.00 2.13 H new ATOM 0 HG3 GLU A 41 7.120 8.829 -10.358 1.00 2.13 H new ATOM 660 N GLY A 42 3.946 9.266 -13.192 1.00 1.34 N ATOM 661 CA GLY A 42 4.022 8.777 -14.566 1.00 1.54 C ATOM 662 C GLY A 42 4.194 7.259 -14.617 1.00 1.37 C ATOM 663 O GLY A 42 4.743 6.716 -15.573 1.00 1.59 O ATOM 0 H GLY A 42 2.990 9.358 -12.849 1.00 1.34 H new ATOM 0 HA2 GLY A 42 3.116 9.059 -15.103 1.00 1.54 H new ATOM 0 HA3 GLY A 42 4.858 9.255 -15.077 1.00 1.54 H new ATOM 667 N ILE A 43 3.706 6.575 -13.589 1.00 1.15 N ATOM 668 CA ILE A 43 3.761 5.136 -13.404 1.00 0.92 C ATOM 669 C ILE A 43 2.575 4.512 -14.150 1.00 1.05 C ATOM 670 O ILE A 43 1.499 5.113 -14.176 1.00 1.37 O ATOM 671 CB ILE A 43 3.697 4.899 -11.885 1.00 0.77 C ATOM 672 CG1 ILE A 43 4.939 5.431 -11.141 1.00 1.11 C ATOM 673 CG2 ILE A 43 3.382 3.453 -11.518 1.00 0.84 C ATOM 674 CD1 ILE A 43 6.243 4.680 -11.428 1.00 1.82 C ATOM 0 H ILE A 43 3.233 7.043 -12.816 1.00 1.15 H new ATOM 0 HA ILE A 43 4.667 4.679 -13.801 1.00 0.92 H new ATOM 0 HB ILE A 43 2.852 5.492 -11.536 1.00 0.77 H new ATOM 0 HG12 ILE A 43 5.078 6.480 -11.402 1.00 1.11 H new ATOM 0 HG13 ILE A 43 4.745 5.393 -10.069 1.00 1.11 H new ATOM 0 HG21 ILE A 43 3.351 3.351 -10.433 1.00 0.84 H new ATOM 0 HG22 ILE A 43 2.415 3.174 -11.936 1.00 0.84 H new ATOM 0 HG23 ILE A 43 4.155 2.799 -11.922 1.00 0.84 H new ATOM 0 HD11 ILE A 43 7.055 5.130 -10.858 1.00 1.82 H new ATOM 0 HD12 ILE A 43 6.132 3.635 -11.138 1.00 1.82 H new ATOM 0 HD13 ILE A 43 6.470 4.739 -12.492 1.00 1.82 H new ATOM 686 N THR A 44 2.750 3.347 -14.779 1.00 0.96 N ATOM 687 CA THR A 44 1.675 2.638 -15.466 1.00 1.08 C ATOM 688 C THR A 44 1.195 1.443 -14.632 1.00 0.99 C ATOM 689 O THR A 44 1.934 0.955 -13.785 1.00 0.90 O ATOM 690 CB THR A 44 2.161 2.190 -16.851 1.00 1.16 C ATOM 691 OG1 THR A 44 3.259 1.296 -16.769 1.00 1.08 O ATOM 692 CG2 THR A 44 2.556 3.388 -17.719 1.00 1.45 C ATOM 0 H THR A 44 3.650 2.868 -14.824 1.00 0.96 H new ATOM 0 HA THR A 44 0.826 3.309 -15.594 1.00 1.08 H new ATOM 0 HB THR A 44 1.322 1.669 -17.312 1.00 1.16 H new ATOM 0 HG1 THR A 44 3.536 1.034 -17.672 1.00 1.08 H new ATOM 0 HG21 THR A 44 2.895 3.035 -18.693 1.00 1.45 H new ATOM 0 HG22 THR A 44 1.694 4.042 -17.850 1.00 1.45 H new ATOM 0 HG23 THR A 44 3.360 3.940 -17.233 1.00 1.45 H new ATOM 700 N LYS A 45 -0.015 0.928 -14.876 1.00 1.18 N ATOM 701 CA LYS A 45 -0.498 -0.324 -14.294 1.00 1.27 C ATOM 702 C LYS A 45 0.531 -1.450 -14.449 1.00 1.13 C ATOM 703 O LYS A 45 0.781 -2.240 -13.540 1.00 1.15 O ATOM 704 CB LYS A 45 -1.806 -0.716 -15.003 1.00 1.59 C ATOM 705 CG LYS A 45 -2.570 -1.738 -14.158 1.00 1.59 C ATOM 706 CD LYS A 45 -3.843 -2.269 -14.836 1.00 2.33 C ATOM 707 CE LYS A 45 -3.540 -3.211 -16.016 1.00 3.63 C ATOM 708 NZ LYS A 45 -3.948 -2.660 -17.325 1.00 4.67 N ATOM 0 H LYS A 45 -0.693 1.377 -15.492 1.00 1.18 H new ATOM 0 HA LYS A 45 -0.666 -0.176 -13.227 1.00 1.27 H new ATOM 0 HB2 LYS A 45 -2.422 0.169 -15.164 1.00 1.59 H new ATOM 0 HB3 LYS A 45 -1.586 -1.135 -15.985 1.00 1.59 H new ATOM 0 HG2 LYS A 45 -1.911 -2.577 -13.934 1.00 1.59 H new ATOM 0 HG3 LYS A 45 -2.839 -1.281 -13.206 1.00 1.59 H new ATOM 0 HD2 LYS A 45 -4.448 -2.799 -14.100 1.00 2.33 H new ATOM 0 HD3 LYS A 45 -4.438 -1.428 -15.192 1.00 2.33 H new ATOM 0 HE2 LYS A 45 -2.471 -3.424 -16.037 1.00 3.63 H new ATOM 0 HE3 LYS A 45 -4.051 -4.160 -15.854 1.00 3.63 H new ATOM 0 HZ1 LYS A 45 -3.717 -3.342 -18.076 1.00 4.67 H new ATOM 0 HZ2 LYS A 45 -4.973 -2.482 -17.323 1.00 4.67 H new ATOM 0 HZ3 LYS A 45 -3.442 -1.768 -17.499 1.00 4.67 H new ATOM 722 N GLU A 46 1.095 -1.548 -15.642 1.00 1.09 N ATOM 723 CA GLU A 46 2.032 -2.568 -15.996 1.00 1.01 C ATOM 724 C GLU A 46 3.359 -2.352 -15.251 1.00 0.89 C ATOM 725 O GLU A 46 3.937 -3.308 -14.738 1.00 0.92 O ATOM 726 CB GLU A 46 2.089 -2.562 -17.525 1.00 1.12 C ATOM 727 CG GLU A 46 0.673 -2.520 -18.146 1.00 2.60 C ATOM 728 CD GLU A 46 0.690 -2.825 -19.623 1.00 2.77 C ATOM 729 OE1 GLU A 46 1.158 -1.967 -20.404 1.00 2.85 O ATOM 730 OE2 GLU A 46 0.241 -3.922 -20.004 1.00 3.73 O ATOM 0 H GLU A 46 0.899 -0.896 -16.402 1.00 1.09 H new ATOM 0 HA GLU A 46 1.745 -3.572 -15.684 1.00 1.01 H new ATOM 0 HB2 GLU A 46 2.662 -1.699 -17.865 1.00 1.12 H new ATOM 0 HB3 GLU A 46 2.614 -3.451 -17.874 1.00 1.12 H new ATOM 0 HG2 GLU A 46 0.033 -3.239 -17.635 1.00 2.60 H new ATOM 0 HG3 GLU A 46 0.237 -1.534 -17.985 1.00 2.60 H new ATOM 737 N ASP A 47 3.825 -1.102 -15.131 1.00 0.79 N ATOM 738 CA ASP A 47 4.948 -0.792 -14.247 1.00 0.70 C ATOM 739 C ASP A 47 4.666 -1.263 -12.832 1.00 0.74 C ATOM 740 O ASP A 47 5.472 -1.958 -12.232 1.00 0.79 O ATOM 741 CB ASP A 47 5.234 0.705 -14.170 1.00 0.72 C ATOM 742 CG ASP A 47 6.316 0.926 -13.130 1.00 0.89 C ATOM 743 OD1 ASP A 47 7.483 0.650 -13.463 1.00 1.60 O ATOM 744 OD2 ASP A 47 5.961 1.282 -11.991 1.00 1.78 O ATOM 0 H ASP A 47 3.444 -0.299 -15.631 1.00 0.79 H new ATOM 0 HA ASP A 47 5.809 -1.307 -14.672 1.00 0.70 H new ATOM 0 HB2 ASP A 47 5.557 1.081 -15.141 1.00 0.72 H new ATOM 0 HB3 ASP A 47 4.330 1.252 -13.901 1.00 0.72 H new ATOM 749 N LEU A 48 3.517 -0.869 -12.306 1.00 0.78 N ATOM 750 CA LEU A 48 3.046 -1.255 -10.993 1.00 0.91 C ATOM 751 C LEU A 48 3.206 -2.762 -10.786 1.00 0.98 C ATOM 752 O LEU A 48 3.718 -3.175 -9.747 1.00 1.09 O ATOM 753 CB LEU A 48 1.602 -0.773 -10.842 1.00 1.03 C ATOM 754 CG LEU A 48 1.519 0.647 -10.277 1.00 1.14 C ATOM 755 CD1 LEU A 48 0.265 1.318 -10.844 1.00 1.67 C ATOM 756 CD2 LEU A 48 1.494 0.638 -8.746 1.00 1.55 C ATOM 0 H LEU A 48 2.870 -0.253 -12.799 1.00 0.78 H new ATOM 0 HA LEU A 48 3.643 -0.786 -10.211 1.00 0.91 H new ATOM 0 HB2 LEU A 48 1.107 -0.805 -11.813 1.00 1.03 H new ATOM 0 HB3 LEU A 48 1.061 -1.455 -10.186 1.00 1.03 H new ATOM 0 HG LEU A 48 2.405 1.209 -10.572 1.00 1.14 H new ATOM 0 HD11 LEU A 48 0.187 2.333 -10.453 1.00 1.67 H new ATOM 0 HD12 LEU A 48 0.331 1.352 -11.931 1.00 1.67 H new ATOM 0 HD13 LEU A 48 -0.617 0.748 -10.552 1.00 1.67 H new ATOM 0 HD21 LEU A 48 1.435 1.662 -8.377 1.00 1.55 H new ATOM 0 HD22 LEU A 48 0.626 0.077 -8.400 1.00 1.55 H new ATOM 0 HD23 LEU A 48 2.403 0.169 -8.370 1.00 1.55 H new ATOM 768 N GLN A 49 2.812 -3.593 -11.754 1.00 0.96 N ATOM 769 CA GLN A 49 3.064 -5.021 -11.712 1.00 0.97 C ATOM 770 C GLN A 49 4.577 -5.327 -11.682 1.00 0.87 C ATOM 771 O GLN A 49 5.034 -6.175 -10.916 1.00 0.91 O ATOM 772 CB GLN A 49 2.270 -5.688 -12.852 1.00 1.02 C ATOM 773 CG GLN A 49 3.134 -6.504 -13.820 1.00 0.95 C ATOM 774 CD GLN A 49 2.348 -7.300 -14.853 1.00 1.04 C ATOM 775 OE1 GLN A 49 2.792 -8.362 -15.280 1.00 1.36 O ATOM 776 NE2 GLN A 49 1.150 -6.877 -15.228 1.00 1.57 N ATOM 0 H GLN A 49 2.309 -3.286 -12.587 1.00 0.96 H new ATOM 0 HA GLN A 49 2.703 -5.460 -10.782 1.00 0.97 H new ATOM 0 HB2 GLN A 49 1.512 -6.341 -12.419 1.00 1.02 H new ATOM 0 HB3 GLN A 49 1.743 -4.917 -13.414 1.00 1.02 H new ATOM 0 HG2 GLN A 49 3.812 -5.827 -14.341 1.00 0.95 H new ATOM 0 HG3 GLN A 49 3.752 -7.192 -13.243 1.00 0.95 H new ATOM 0 HE21 GLN A 49 0.786 -5.994 -14.870 1.00 1.57 H new ATOM 0 HE22 GLN A 49 0.592 -7.434 -15.875 1.00 1.57 H new ATOM 785 N GLN A 50 5.370 -4.645 -12.507 1.00 0.79 N ATOM 786 CA GLN A 50 6.816 -4.826 -12.575 1.00 0.77 C ATOM 787 C GLN A 50 7.472 -4.567 -11.211 1.00 0.82 C ATOM 788 O GLN A 50 8.225 -5.401 -10.698 1.00 0.91 O ATOM 789 CB GLN A 50 7.406 -3.900 -13.656 1.00 0.80 C ATOM 790 CG GLN A 50 8.715 -4.445 -14.236 1.00 1.04 C ATOM 791 CD GLN A 50 8.426 -5.542 -15.250 1.00 1.93 C ATOM 792 OE1 GLN A 50 8.391 -6.724 -14.913 1.00 3.08 O ATOM 793 NE2 GLN A 50 8.184 -5.165 -16.496 1.00 2.99 N ATOM 0 H GLN A 50 5.019 -3.941 -13.156 1.00 0.79 H new ATOM 0 HA GLN A 50 7.026 -5.861 -12.845 1.00 0.77 H new ATOM 0 HB2 GLN A 50 6.680 -3.774 -14.459 1.00 0.80 H new ATOM 0 HB3 GLN A 50 7.583 -2.913 -13.229 1.00 0.80 H new ATOM 0 HG2 GLN A 50 9.274 -3.639 -14.711 1.00 1.04 H new ATOM 0 HG3 GLN A 50 9.341 -4.837 -13.434 1.00 1.04 H new ATOM 0 HE21 GLN A 50 8.220 -4.177 -16.746 1.00 2.99 H new ATOM 0 HE22 GLN A 50 7.961 -5.863 -17.206 1.00 2.99 H new ATOM 802 N LYS A 51 7.214 -3.397 -10.632 1.00 0.81 N ATOM 803 CA LYS A 51 7.767 -2.953 -9.381 1.00 0.94 C ATOM 804 C LYS A 51 7.175 -3.748 -8.223 1.00 1.16 C ATOM 805 O LYS A 51 7.888 -4.052 -7.272 1.00 1.39 O ATOM 806 CB LYS A 51 7.490 -1.456 -9.244 1.00 0.83 C ATOM 807 CG LYS A 51 8.504 -0.645 -10.068 1.00 1.76 C ATOM 808 CD LYS A 51 8.513 0.866 -9.786 1.00 2.25 C ATOM 809 CE LYS A 51 8.533 1.259 -8.299 1.00 1.70 C ATOM 810 NZ LYS A 51 9.781 0.889 -7.599 1.00 2.70 N ATOM 0 H LYS A 51 6.585 -2.712 -11.050 1.00 0.81 H new ATOM 0 HA LYS A 51 8.844 -3.121 -9.358 1.00 0.94 H new ATOM 0 HB2 LYS A 51 6.478 -1.235 -9.582 1.00 0.83 H new ATOM 0 HB3 LYS A 51 7.547 -1.164 -8.195 1.00 0.83 H new ATOM 0 HG2 LYS A 51 9.502 -1.040 -9.878 1.00 1.76 H new ATOM 0 HG3 LYS A 51 8.296 -0.800 -11.127 1.00 1.76 H new ATOM 0 HD2 LYS A 51 9.385 1.304 -10.272 1.00 2.25 H new ATOM 0 HD3 LYS A 51 7.633 1.310 -10.250 1.00 2.25 H new ATOM 0 HE2 LYS A 51 8.387 2.336 -8.216 1.00 1.70 H new ATOM 0 HE3 LYS A 51 7.691 0.783 -7.796 1.00 1.70 H new ATOM 0 HZ1 LYS A 51 9.722 1.185 -6.604 1.00 2.70 H new ATOM 0 HZ2 LYS A 51 9.913 -0.141 -7.647 1.00 2.70 H new ATOM 0 HZ3 LYS A 51 10.588 1.363 -8.053 1.00 2.70 H new ATOM 824 N ALA A 52 5.895 -4.109 -8.300 1.00 1.15 N ATOM 825 CA ALA A 52 5.343 -5.113 -7.403 1.00 1.29 C ATOM 826 C ALA A 52 6.224 -6.355 -7.446 1.00 1.22 C ATOM 827 O ALA A 52 6.622 -6.877 -6.408 1.00 1.30 O ATOM 828 CB ALA A 52 3.908 -5.490 -7.771 1.00 1.31 C ATOM 0 H ALA A 52 5.229 -3.723 -8.969 1.00 1.15 H new ATOM 0 HA ALA A 52 5.321 -4.691 -6.398 1.00 1.29 H new ATOM 0 HB1 ALA A 52 3.539 -6.242 -7.074 1.00 1.31 H new ATOM 0 HB2 ALA A 52 3.274 -4.605 -7.719 1.00 1.31 H new ATOM 0 HB3 ALA A 52 3.886 -5.893 -8.784 1.00 1.31 H new ATOM 834 N GLY A 53 6.545 -6.800 -8.656 1.00 1.10 N ATOM 835 CA GLY A 53 7.322 -7.994 -8.910 1.00 0.99 C ATOM 836 C GLY A 53 6.408 -9.197 -9.071 1.00 1.10 C ATOM 837 O GLY A 53 6.820 -10.315 -8.771 1.00 1.30 O ATOM 0 H GLY A 53 6.260 -6.320 -9.510 1.00 1.10 H new ATOM 0 HA2 GLY A 53 7.921 -7.861 -9.811 1.00 0.99 H new ATOM 0 HA3 GLY A 53 8.017 -8.165 -8.088 1.00 0.99 H new ATOM 841 N LYS A 54 5.195 -8.989 -9.586 1.00 1.16 N ATOM 842 CA LYS A 54 4.257 -10.060 -9.897 1.00 1.43 C ATOM 843 C LYS A 54 3.177 -9.484 -10.813 1.00 1.29 C ATOM 844 O LYS A 54 3.024 -8.262 -10.844 1.00 1.09 O ATOM 845 CB LYS A 54 3.683 -10.684 -8.606 1.00 1.75 C ATOM 846 CG LYS A 54 2.555 -9.890 -7.933 1.00 2.17 C ATOM 847 CD LYS A 54 2.088 -10.670 -6.695 1.00 2.12 C ATOM 848 CE LYS A 54 0.754 -10.138 -6.150 1.00 3.04 C ATOM 849 NZ LYS A 54 0.308 -10.899 -4.968 1.00 3.21 N ATOM 0 H LYS A 54 4.835 -8.059 -9.800 1.00 1.16 H new ATOM 0 HA LYS A 54 4.758 -10.877 -10.416 1.00 1.43 H new ATOM 0 HB2 LYS A 54 3.312 -11.682 -8.840 1.00 1.75 H new ATOM 0 HB3 LYS A 54 4.496 -10.806 -7.890 1.00 1.75 H new ATOM 0 HG2 LYS A 54 2.907 -8.899 -7.647 1.00 2.17 H new ATOM 0 HG3 LYS A 54 1.726 -9.746 -8.626 1.00 2.17 H new ATOM 0 HD2 LYS A 54 1.981 -11.724 -6.950 1.00 2.12 H new ATOM 0 HD3 LYS A 54 2.849 -10.606 -5.917 1.00 2.12 H new ATOM 0 HE2 LYS A 54 0.862 -9.086 -5.887 1.00 3.04 H new ATOM 0 HE3 LYS A 54 -0.007 -10.195 -6.929 1.00 3.04 H new ATOM 0 HZ1 LYS A 54 -0.595 -10.513 -4.627 1.00 3.21 H new ATOM 0 HZ2 LYS A 54 0.182 -11.899 -5.226 1.00 3.21 H new ATOM 0 HZ3 LYS A 54 1.023 -10.823 -4.216 1.00 3.21 H new ATOM 863 N PRO A 55 2.408 -10.306 -11.544 1.00 1.45 N ATOM 864 CA PRO A 55 1.405 -9.807 -12.473 1.00 1.43 C ATOM 865 C PRO A 55 0.145 -9.323 -11.746 1.00 1.41 C ATOM 866 O PRO A 55 -0.952 -9.834 -11.971 1.00 1.79 O ATOM 867 CB PRO A 55 1.153 -10.964 -13.445 1.00 1.74 C ATOM 868 CG PRO A 55 1.431 -12.204 -12.595 1.00 1.92 C ATOM 869 CD PRO A 55 2.559 -11.747 -11.669 1.00 1.77 C ATOM 0 HA PRO A 55 1.741 -8.922 -13.014 1.00 1.43 H new ATOM 0 HB2 PRO A 55 0.131 -10.956 -13.823 1.00 1.74 H new ATOM 0 HB3 PRO A 55 1.813 -10.913 -14.311 1.00 1.74 H new ATOM 0 HG2 PRO A 55 0.549 -12.513 -12.034 1.00 1.92 H new ATOM 0 HG3 PRO A 55 1.732 -13.053 -13.208 1.00 1.92 H new ATOM 0 HD2 PRO A 55 2.488 -12.234 -10.696 1.00 1.77 H new ATOM 0 HD3 PRO A 55 3.534 -12.004 -12.084 1.00 1.77 H new ATOM 877 N VAL A 56 0.288 -8.332 -10.865 1.00 1.10 N ATOM 878 CA VAL A 56 -0.827 -7.788 -10.114 1.00 1.04 C ATOM 879 C VAL A 56 -1.608 -6.780 -10.939 1.00 0.94 C ATOM 880 O VAL A 56 -1.045 -5.941 -11.642 1.00 1.10 O ATOM 881 CB VAL A 56 -0.407 -7.241 -8.741 1.00 1.05 C ATOM 882 CG1 VAL A 56 0.809 -6.311 -8.772 1.00 1.09 C ATOM 883 CG2 VAL A 56 -1.555 -6.566 -7.990 1.00 1.52 C ATOM 0 H VAL A 56 1.183 -7.889 -10.657 1.00 1.10 H new ATOM 0 HA VAL A 56 -1.504 -8.615 -9.899 1.00 1.04 H new ATOM 0 HB VAL A 56 -0.110 -8.136 -8.195 1.00 1.05 H new ATOM 0 HG11 VAL A 56 1.034 -5.973 -7.761 1.00 1.09 H new ATOM 0 HG12 VAL A 56 1.668 -6.848 -9.175 1.00 1.09 H new ATOM 0 HG13 VAL A 56 0.592 -5.449 -9.403 1.00 1.09 H new ATOM 0 HG21 VAL A 56 -1.195 -6.201 -7.028 1.00 1.52 H new ATOM 0 HG22 VAL A 56 -1.932 -5.729 -8.578 1.00 1.52 H new ATOM 0 HG23 VAL A 56 -2.357 -7.286 -7.828 1.00 1.52 H new ATOM 893 N GLU A 57 -2.923 -6.868 -10.795 1.00 0.95 N ATOM 894 CA GLU A 57 -3.897 -5.967 -11.381 1.00 1.05 C ATOM 895 C GLU A 57 -4.605 -5.183 -10.273 1.00 0.87 C ATOM 896 O GLU A 57 -5.070 -4.064 -10.500 1.00 1.38 O ATOM 897 CB GLU A 57 -4.897 -6.774 -12.211 1.00 1.51 C ATOM 898 CG GLU A 57 -5.612 -5.873 -13.224 1.00 2.44 C ATOM 899 CD GLU A 57 -6.889 -6.512 -13.691 1.00 3.12 C ATOM 900 OE1 GLU A 57 -6.857 -7.727 -13.978 1.00 3.24 O ATOM 901 OE2 GLU A 57 -7.894 -5.776 -13.753 1.00 4.32 O ATOM 0 H GLU A 57 -3.357 -7.605 -10.240 1.00 0.95 H new ATOM 0 HA GLU A 57 -3.399 -5.253 -12.037 1.00 1.05 H new ATOM 0 HB2 GLU A 57 -4.378 -7.577 -12.734 1.00 1.51 H new ATOM 0 HB3 GLU A 57 -5.629 -7.242 -11.553 1.00 1.51 H new ATOM 0 HG2 GLU A 57 -5.828 -4.906 -12.770 1.00 2.44 H new ATOM 0 HG3 GLU A 57 -4.959 -5.686 -14.077 1.00 2.44 H new ATOM 908 N THR A 58 -4.631 -5.700 -9.048 1.00 0.81 N ATOM 909 CA THR A 58 -5.608 -5.287 -8.058 1.00 0.89 C ATOM 910 C THR A 58 -5.101 -4.010 -7.411 1.00 0.98 C ATOM 911 O THR A 58 -3.915 -3.689 -7.507 1.00 1.06 O ATOM 912 CB THR A 58 -5.731 -6.394 -6.991 1.00 0.99 C ATOM 913 OG1 THR A 58 -4.587 -7.225 -6.956 1.00 1.30 O ATOM 914 CG2 THR A 58 -6.931 -7.285 -7.263 1.00 1.03 C ATOM 0 H THR A 58 -3.978 -6.412 -8.720 1.00 0.81 H new ATOM 0 HA THR A 58 -6.583 -5.117 -8.516 1.00 0.89 H new ATOM 0 HB THR A 58 -5.842 -5.879 -6.037 1.00 0.99 H new ATOM 0 HG1 THR A 58 -4.703 -7.912 -6.267 1.00 1.30 H new ATOM 0 HG21 THR A 58 -6.993 -8.056 -6.495 1.00 1.03 H new ATOM 0 HG22 THR A 58 -7.841 -6.685 -7.249 1.00 1.03 H new ATOM 0 HG23 THR A 58 -6.822 -7.754 -8.241 1.00 1.03 H new ATOM 922 N VAL A 59 -6.026 -3.207 -6.887 1.00 1.13 N ATOM 923 CA VAL A 59 -5.752 -1.839 -6.483 1.00 1.13 C ATOM 924 C VAL A 59 -6.190 -1.693 -5.029 1.00 0.95 C ATOM 925 O VAL A 59 -7.277 -2.159 -4.690 1.00 1.10 O ATOM 926 CB VAL A 59 -6.474 -0.852 -7.432 1.00 1.57 C ATOM 927 CG1 VAL A 59 -6.780 -1.443 -8.813 1.00 2.50 C ATOM 928 CG2 VAL A 59 -7.808 -0.282 -6.937 1.00 1.62 C ATOM 0 H VAL A 59 -6.992 -3.495 -6.732 1.00 1.13 H new ATOM 0 HA VAL A 59 -4.690 -1.604 -6.553 1.00 1.13 H new ATOM 0 HB VAL A 59 -5.734 -0.053 -7.475 1.00 1.57 H new ATOM 0 HG11 VAL A 59 -7.286 -0.696 -9.424 1.00 2.50 H new ATOM 0 HG12 VAL A 59 -5.849 -1.738 -9.297 1.00 2.50 H new ATOM 0 HG13 VAL A 59 -7.423 -2.316 -8.701 1.00 2.50 H new ATOM 0 HG21 VAL A 59 -8.215 0.395 -7.688 1.00 1.62 H new ATOM 0 HG22 VAL A 59 -8.510 -1.097 -6.764 1.00 1.62 H new ATOM 0 HG23 VAL A 59 -7.648 0.262 -6.006 1.00 1.62 H new ATOM 938 N PRO A 60 -5.430 -1.049 -4.138 1.00 0.78 N ATOM 939 CA PRO A 60 -4.222 -0.303 -4.411 1.00 0.74 C ATOM 940 C PRO A 60 -3.034 -1.254 -4.321 1.00 0.65 C ATOM 941 O PRO A 60 -3.218 -2.461 -4.169 1.00 0.70 O ATOM 942 CB PRO A 60 -4.178 0.713 -3.263 1.00 0.70 C ATOM 943 CG PRO A 60 -4.699 -0.105 -2.075 1.00 0.62 C ATOM 944 CD PRO A 60 -5.660 -1.107 -2.704 1.00 0.84 C ATOM 0 HA PRO A 60 -4.195 0.168 -5.394 1.00 0.74 H new ATOM 0 HB2 PRO A 60 -3.168 1.084 -3.088 1.00 0.70 H new ATOM 0 HB3 PRO A 60 -4.806 1.581 -3.465 1.00 0.70 H new ATOM 0 HG2 PRO A 60 -3.886 -0.608 -1.551 1.00 0.62 H new ATOM 0 HG3 PRO A 60 -5.205 0.529 -1.346 1.00 0.62 H new ATOM 0 HD2 PRO A 60 -5.479 -2.112 -2.322 1.00 0.84 H new ATOM 0 HD3 PRO A 60 -6.694 -0.856 -2.466 1.00 0.84 H new ATOM 952 N GLN A 61 -1.830 -0.690 -4.340 1.00 0.64 N ATOM 953 CA GLN A 61 -0.653 -1.359 -3.832 1.00 0.61 C ATOM 954 C GLN A 61 -0.005 -0.459 -2.786 1.00 0.64 C ATOM 955 O GLN A 61 0.376 0.676 -3.081 1.00 0.90 O ATOM 956 CB GLN A 61 0.304 -1.755 -4.957 1.00 0.76 C ATOM 957 CG GLN A 61 -0.300 -2.866 -5.836 1.00 1.17 C ATOM 958 CD GLN A 61 -0.922 -2.351 -7.126 1.00 1.83 C ATOM 959 OE1 GLN A 61 -1.478 -1.255 -7.195 1.00 3.22 O ATOM 960 NE2 GLN A 61 -0.858 -3.148 -8.184 1.00 2.04 N ATOM 0 H GLN A 61 -1.651 0.244 -4.709 1.00 0.64 H new ATOM 0 HA GLN A 61 -0.934 -2.299 -3.357 1.00 0.61 H new ATOM 0 HB2 GLN A 61 0.528 -0.883 -5.571 1.00 0.76 H new ATOM 0 HB3 GLN A 61 1.248 -2.097 -4.532 1.00 0.76 H new ATOM 0 HG2 GLN A 61 0.479 -3.588 -6.081 1.00 1.17 H new ATOM 0 HG3 GLN A 61 -1.059 -3.398 -5.263 1.00 1.17 H new ATOM 0 HE21 GLN A 61 -0.394 -4.054 -8.113 1.00 2.04 H new ATOM 0 HE22 GLN A 61 -1.273 -2.855 -9.069 1.00 2.04 H new ATOM 969 N ILE A 62 0.074 -0.953 -1.553 1.00 0.48 N ATOM 970 CA ILE A 62 0.991 -0.443 -0.554 1.00 0.43 C ATOM 971 C ILE A 62 2.325 -1.171 -0.743 1.00 0.50 C ATOM 972 O ILE A 62 2.353 -2.341 -1.131 1.00 0.69 O ATOM 973 CB ILE A 62 0.384 -0.622 0.854 1.00 0.39 C ATOM 974 CG1 ILE A 62 -0.694 0.448 1.135 1.00 0.44 C ATOM 975 CG2 ILE A 62 1.431 -0.565 1.967 1.00 0.47 C ATOM 976 CD1 ILE A 62 -2.063 -0.210 1.196 1.00 0.63 C ATOM 0 H ILE A 62 -0.505 -1.725 -1.223 1.00 0.48 H new ATOM 0 HA ILE A 62 1.167 0.627 -0.666 1.00 0.43 H new ATOM 0 HB ILE A 62 -0.063 -1.616 0.857 1.00 0.39 H new ATOM 0 HG12 ILE A 62 -0.481 0.955 2.076 1.00 0.44 H new ATOM 0 HG13 ILE A 62 -0.679 1.208 0.353 1.00 0.44 H new ATOM 0 HG21 ILE A 62 0.943 -0.697 2.933 1.00 0.47 H new ATOM 0 HG22 ILE A 62 2.163 -1.359 1.819 1.00 0.47 H new ATOM 0 HG23 ILE A 62 1.934 0.402 1.944 1.00 0.47 H new ATOM 0 HD11 ILE A 62 -2.822 0.547 1.394 1.00 0.63 H new ATOM 0 HD12 ILE A 62 -2.276 -0.696 0.244 1.00 0.63 H new ATOM 0 HD13 ILE A 62 -2.074 -0.953 1.993 1.00 0.63 H new ATOM 988 N PHE A 63 3.425 -0.477 -0.476 1.00 0.41 N ATOM 989 CA PHE A 63 4.735 -1.062 -0.258 1.00 0.42 C ATOM 990 C PHE A 63 5.116 -0.632 1.154 1.00 0.45 C ATOM 991 O PHE A 63 4.692 0.439 1.591 1.00 0.73 O ATOM 992 CB PHE A 63 5.768 -0.528 -1.261 1.00 0.44 C ATOM 993 CG PHE A 63 5.614 -0.928 -2.724 1.00 0.48 C ATOM 994 CD1 PHE A 63 4.427 -0.667 -3.438 1.00 1.92 C ATOM 995 CD2 PHE A 63 6.729 -1.436 -3.417 1.00 1.55 C ATOM 996 CE1 PHE A 63 4.337 -0.977 -4.807 1.00 2.01 C ATOM 997 CE2 PHE A 63 6.640 -1.742 -4.785 1.00 1.51 C ATOM 998 CZ PHE A 63 5.428 -1.564 -5.468 1.00 0.66 C ATOM 0 H PHE A 63 3.426 0.540 -0.404 1.00 0.41 H new ATOM 0 HA PHE A 63 4.714 -2.144 -0.387 1.00 0.42 H new ATOM 0 HB2 PHE A 63 5.753 0.561 -1.209 1.00 0.44 H new ATOM 0 HB3 PHE A 63 6.755 -0.850 -0.928 1.00 0.44 H new ATOM 0 HD1 PHE A 63 3.581 -0.226 -2.931 1.00 1.92 H new ATOM 0 HD2 PHE A 63 7.660 -1.592 -2.893 1.00 1.55 H new ATOM 0 HE1 PHE A 63 3.428 -0.763 -5.350 1.00 2.01 H new ATOM 0 HE2 PHE A 63 7.506 -2.115 -5.312 1.00 1.51 H new ATOM 0 HZ PHE A 63 5.334 -1.877 -6.497 1.00 0.66 H new ATOM 1008 N VAL A 64 5.882 -1.437 1.877 1.00 0.50 N ATOM 1009 CA VAL A 64 6.420 -1.060 3.171 1.00 0.59 C ATOM 1010 C VAL A 64 7.918 -1.301 3.100 1.00 0.56 C ATOM 1011 O VAL A 64 8.330 -2.360 2.634 1.00 0.58 O ATOM 1012 CB VAL A 64 5.756 -1.872 4.292 1.00 0.71 C ATOM 1013 CG1 VAL A 64 6.355 -1.445 5.632 1.00 1.00 C ATOM 1014 CG2 VAL A 64 4.240 -1.647 4.348 1.00 0.80 C ATOM 0 H VAL A 64 6.148 -2.375 1.578 1.00 0.50 H new ATOM 0 HA VAL A 64 6.218 -0.014 3.401 1.00 0.59 H new ATOM 0 HB VAL A 64 5.937 -2.928 4.090 1.00 0.71 H new ATOM 0 HG11 VAL A 64 5.891 -2.015 6.436 1.00 1.00 H new ATOM 0 HG12 VAL A 64 7.429 -1.633 5.627 1.00 1.00 H new ATOM 0 HG13 VAL A 64 6.173 -0.382 5.789 1.00 1.00 H new ATOM 0 HG21 VAL A 64 3.814 -2.242 5.156 1.00 0.80 H new ATOM 0 HG22 VAL A 64 4.035 -0.591 4.527 1.00 0.80 H new ATOM 0 HG23 VAL A 64 3.792 -1.948 3.401 1.00 0.80 H new ATOM 1024 N ASP A 65 8.724 -0.320 3.513 1.00 0.66 N ATOM 1025 CA ASP A 65 10.181 -0.358 3.433 1.00 0.80 C ATOM 1026 C ASP A 65 10.643 -0.985 2.116 1.00 0.92 C ATOM 1027 O ASP A 65 11.491 -1.878 2.101 1.00 1.99 O ATOM 1028 CB ASP A 65 10.784 -1.113 4.624 1.00 0.92 C ATOM 1029 CG ASP A 65 10.374 -0.567 5.967 1.00 1.64 C ATOM 1030 OD1 ASP A 65 10.338 0.669 6.147 1.00 2.58 O ATOM 1031 OD2 ASP A 65 10.205 -1.405 6.875 1.00 2.85 O ATOM 0 H ASP A 65 8.369 0.544 3.923 1.00 0.66 H new ATOM 0 HA ASP A 65 10.537 0.672 3.468 1.00 0.80 H new ATOM 0 HB2 ASP A 65 10.489 -2.161 4.564 1.00 0.92 H new ATOM 0 HB3 ASP A 65 11.871 -1.083 4.547 1.00 0.92 H new ATOM 1036 N GLN A 66 10.054 -0.552 1.005 1.00 0.78 N ATOM 1037 CA GLN A 66 10.415 -0.944 -0.346 1.00 0.77 C ATOM 1038 C GLN A 66 9.892 -2.327 -0.763 1.00 0.73 C ATOM 1039 O GLN A 66 9.844 -2.609 -1.960 1.00 1.03 O ATOM 1040 CB GLN A 66 11.935 -0.811 -0.554 1.00 0.92 C ATOM 1041 CG GLN A 66 12.262 -0.412 -1.990 1.00 2.02 C ATOM 1042 CD GLN A 66 11.909 1.046 -2.244 1.00 2.90 C ATOM 1043 OE1 GLN A 66 10.803 1.370 -2.667 1.00 4.14 O ATOM 1044 NE2 GLN A 66 12.812 1.961 -1.934 1.00 3.50 N ATOM 0 H GLN A 66 9.279 0.110 1.027 1.00 0.78 H new ATOM 0 HA GLN A 66 9.907 -0.249 -1.015 1.00 0.77 H new ATOM 0 HB2 GLN A 66 12.335 -0.066 0.133 1.00 0.92 H new ATOM 0 HB3 GLN A 66 12.421 -1.757 -0.317 1.00 0.92 H new ATOM 0 HG2 GLN A 66 13.323 -0.572 -2.183 1.00 2.02 H new ATOM 0 HG3 GLN A 66 11.712 -1.049 -2.683 1.00 2.02 H new ATOM 0 HE21 GLN A 66 13.727 1.677 -1.584 1.00 3.50 H new ATOM 0 HE22 GLN A 66 12.594 2.951 -2.045 1.00 3.50 H new ATOM 1053 N GLN A 67 9.493 -3.179 0.183 1.00 0.59 N ATOM 1054 CA GLN A 67 8.892 -4.470 -0.088 1.00 0.55 C ATOM 1055 C GLN A 67 7.473 -4.164 -0.560 1.00 0.48 C ATOM 1056 O GLN A 67 6.699 -3.542 0.164 1.00 0.54 O ATOM 1057 CB GLN A 67 8.909 -5.312 1.208 1.00 0.59 C ATOM 1058 CG GLN A 67 7.863 -6.427 1.294 1.00 0.71 C ATOM 1059 CD GLN A 67 8.189 -7.587 0.366 1.00 1.84 C ATOM 1060 OE1 GLN A 67 7.791 -7.593 -0.794 1.00 3.65 O ATOM 1061 NE2 GLN A 67 8.919 -8.574 0.862 1.00 2.09 N ATOM 0 H GLN A 67 9.584 -2.979 1.179 1.00 0.59 H new ATOM 0 HA GLN A 67 9.424 -5.047 -0.844 1.00 0.55 H new ATOM 0 HB2 GLN A 67 9.898 -5.758 1.315 1.00 0.59 H new ATOM 0 HB3 GLN A 67 8.768 -4.642 2.056 1.00 0.59 H new ATOM 0 HG2 GLN A 67 7.803 -6.790 2.320 1.00 0.71 H new ATOM 0 HG3 GLN A 67 6.882 -6.024 1.040 1.00 0.71 H new ATOM 0 HE21 GLN A 67 9.234 -8.538 1.831 1.00 2.09 H new ATOM 0 HE22 GLN A 67 9.166 -9.370 0.275 1.00 2.09 H new ATOM 1070 N HIS A 68 7.125 -4.595 -1.765 1.00 0.47 N ATOM 1071 CA HIS A 68 5.745 -4.565 -2.227 1.00 0.45 C ATOM 1072 C HIS A 68 4.889 -5.459 -1.333 1.00 0.45 C ATOM 1073 O HIS A 68 5.210 -6.628 -1.111 1.00 0.52 O ATOM 1074 CB HIS A 68 5.654 -4.992 -3.693 1.00 0.58 C ATOM 1075 CG HIS A 68 4.244 -5.313 -4.114 1.00 0.63 C ATOM 1076 ND1 HIS A 68 3.762 -6.555 -4.463 1.00 0.91 N ATOM 1077 CD2 HIS A 68 3.198 -4.433 -4.150 1.00 0.70 C ATOM 1078 CE1 HIS A 68 2.454 -6.414 -4.724 1.00 0.85 C ATOM 1079 NE2 HIS A 68 2.065 -5.138 -4.561 1.00 0.78 N ATOM 0 H HIS A 68 7.786 -4.972 -2.444 1.00 0.47 H new ATOM 0 HA HIS A 68 5.367 -3.545 -2.163 1.00 0.45 H new ATOM 0 HB2 HIS A 68 6.046 -4.195 -4.325 1.00 0.58 H new ATOM 0 HB3 HIS A 68 6.285 -5.866 -3.853 1.00 0.58 H new ATOM 0 HD1 HIS A 68 4.299 -7.420 -4.514 1.00 0.91 H new ATOM 0 HD2 HIS A 68 3.241 -3.382 -3.905 1.00 0.70 H new ATOM 0 HE1 HIS A 68 1.800 -7.219 -5.025 1.00 0.85 H new ATOM 1087 N ILE A 69 3.788 -4.903 -0.838 1.00 0.51 N ATOM 1088 CA ILE A 69 2.807 -5.611 -0.042 1.00 0.56 C ATOM 1089 C ILE A 69 1.588 -5.854 -0.926 1.00 0.62 C ATOM 1090 O ILE A 69 1.230 -6.999 -1.181 1.00 0.75 O ATOM 1091 CB ILE A 69 2.517 -4.785 1.219 1.00 0.67 C ATOM 1092 CG1 ILE A 69 3.773 -4.603 2.092 1.00 0.68 C ATOM 1093 CG2 ILE A 69 1.383 -5.381 2.047 1.00 0.90 C ATOM 1094 CD1 ILE A 69 4.434 -5.906 2.551 1.00 0.68 C ATOM 0 H ILE A 69 3.553 -3.922 -0.987 1.00 0.51 H new ATOM 0 HA ILE A 69 3.156 -6.584 0.303 1.00 0.56 H new ATOM 0 HB ILE A 69 2.201 -3.802 0.870 1.00 0.67 H new ATOM 0 HG12 ILE A 69 4.504 -4.019 1.533 1.00 0.68 H new ATOM 0 HG13 ILE A 69 3.504 -4.019 2.972 1.00 0.68 H new ATOM 0 HG21 ILE A 69 1.213 -4.764 2.929 1.00 0.90 H new ATOM 0 HG22 ILE A 69 0.474 -5.415 1.447 1.00 0.90 H new ATOM 0 HG23 ILE A 69 1.651 -6.391 2.357 1.00 0.90 H new ATOM 0 HD11 ILE A 69 5.309 -5.676 3.159 1.00 0.68 H new ATOM 0 HD12 ILE A 69 3.724 -6.486 3.141 1.00 0.68 H new ATOM 0 HD13 ILE A 69 4.740 -6.485 1.680 1.00 0.68 H new ATOM 1106 N GLY A 70 0.980 -4.799 -1.453 1.00 0.64 N ATOM 1107 CA GLY A 70 -0.177 -4.915 -2.326 1.00 0.75 C ATOM 1108 C GLY A 70 -1.451 -4.479 -1.610 1.00 0.54 C ATOM 1109 O GLY A 70 -1.542 -3.333 -1.164 1.00 0.98 O ATOM 0 H GLY A 70 1.277 -3.838 -1.286 1.00 0.64 H new ATOM 0 HA2 GLY A 70 -0.028 -4.303 -3.215 1.00 0.75 H new ATOM 0 HA3 GLY A 70 -0.280 -5.946 -2.663 1.00 0.75 H new ATOM 1113 N GLY A 71 -2.448 -5.362 -1.548 1.00 0.62 N ATOM 1114 CA GLY A 71 -3.802 -5.015 -1.161 1.00 0.92 C ATOM 1115 C GLY A 71 -3.956 -4.892 0.352 1.00 0.73 C ATOM 1116 O GLY A 71 -3.040 -5.184 1.114 1.00 0.67 O ATOM 0 H GLY A 71 -2.329 -6.350 -1.770 1.00 0.62 H new ATOM 0 HA2 GLY A 71 -4.082 -4.072 -1.631 1.00 0.92 H new ATOM 0 HA3 GLY A 71 -4.490 -5.773 -1.534 1.00 0.92 H new ATOM 1120 N TYR A 72 -5.136 -4.464 0.801 1.00 0.77 N ATOM 1121 CA TYR A 72 -5.509 -4.502 2.212 1.00 0.83 C ATOM 1122 C TYR A 72 -5.419 -5.938 2.744 1.00 0.81 C ATOM 1123 O TYR A 72 -5.056 -6.120 3.897 1.00 0.85 O ATOM 1124 CB TYR A 72 -6.935 -3.969 2.415 1.00 0.92 C ATOM 1125 CG TYR A 72 -7.564 -4.243 3.771 1.00 0.99 C ATOM 1126 CD1 TYR A 72 -6.892 -3.881 4.956 1.00 1.85 C ATOM 1127 CD2 TYR A 72 -8.811 -4.886 3.854 1.00 1.22 C ATOM 1128 CE1 TYR A 72 -7.414 -4.260 6.208 1.00 1.96 C ATOM 1129 CE2 TYR A 72 -9.362 -5.193 5.110 1.00 1.28 C ATOM 1130 CZ TYR A 72 -8.632 -4.954 6.281 1.00 1.23 C ATOM 1131 OH TYR A 72 -9.117 -5.404 7.473 1.00 1.46 O ATOM 0 H TYR A 72 -5.860 -4.081 0.194 1.00 0.77 H new ATOM 0 HA TYR A 72 -4.815 -3.866 2.762 1.00 0.83 H new ATOM 0 HB2 TYR A 72 -6.925 -2.891 2.253 1.00 0.92 H new ATOM 0 HB3 TYR A 72 -7.576 -4.401 1.646 1.00 0.92 H new ATOM 0 HD1 TYR A 72 -5.975 -3.312 4.904 1.00 1.85 H new ATOM 0 HD2 TYR A 72 -9.346 -5.144 2.952 1.00 1.22 H new ATOM 0 HE1 TYR A 72 -6.877 -4.016 7.113 1.00 1.96 H new ATOM 0 HE2 TYR A 72 -10.354 -5.616 5.172 1.00 1.28 H new ATOM 0 HH TYR A 72 -9.972 -5.860 7.327 1.00 1.46 H new ATOM 1141 N THR A 73 -5.774 -6.945 1.952 1.00 0.84 N ATOM 1142 CA THR A 73 -5.624 -8.347 2.336 1.00 0.95 C ATOM 1143 C THR A 73 -4.153 -8.654 2.615 1.00 0.87 C ATOM 1144 O THR A 73 -3.783 -9.015 3.735 1.00 0.86 O ATOM 1145 CB THR A 73 -6.234 -9.245 1.250 1.00 1.16 C ATOM 1146 OG1 THR A 73 -6.082 -8.646 -0.022 1.00 1.97 O ATOM 1147 CG2 THR A 73 -7.731 -9.457 1.480 1.00 1.25 C ATOM 0 H THR A 73 -6.175 -6.813 1.023 1.00 0.84 H new ATOM 0 HA THR A 73 -6.166 -8.551 3.259 1.00 0.95 H new ATOM 0 HB THR A 73 -5.713 -10.201 1.296 1.00 1.16 H new ATOM 0 HG1 THR A 73 -6.473 -9.228 -0.707 1.00 1.97 H new ATOM 0 HG21 THR A 73 -8.133 -10.097 0.694 1.00 1.25 H new ATOM 0 HG22 THR A 73 -7.887 -9.931 2.449 1.00 1.25 H new ATOM 0 HG23 THR A 73 -8.242 -8.494 1.461 1.00 1.25 H new ATOM 1155 N ASP A 74 -3.305 -8.419 1.612 1.00 0.86 N ATOM 1156 CA ASP A 74 -1.873 -8.675 1.696 1.00 0.86 C ATOM 1157 C ASP A 74 -1.313 -7.958 2.924 1.00 0.79 C ATOM 1158 O ASP A 74 -0.523 -8.504 3.696 1.00 0.82 O ATOM 1159 CB ASP A 74 -1.164 -8.124 0.445 1.00 0.88 C ATOM 1160 CG ASP A 74 -1.597 -8.733 -0.872 1.00 1.19 C ATOM 1161 OD1 ASP A 74 -1.003 -9.751 -1.286 1.00 2.35 O ATOM 1162 OD2 ASP A 74 -2.460 -8.134 -1.552 1.00 1.54 O ATOM 0 H ASP A 74 -3.600 -8.042 0.711 1.00 0.86 H new ATOM 0 HA ASP A 74 -1.706 -9.750 1.767 1.00 0.86 H new ATOM 0 HB2 ASP A 74 -1.330 -7.048 0.399 1.00 0.88 H new ATOM 0 HB3 ASP A 74 -0.091 -8.277 0.560 1.00 0.88 H new ATOM 1167 N PHE A 75 -1.725 -6.703 3.078 1.00 0.73 N ATOM 1168 CA PHE A 75 -1.230 -5.788 4.081 1.00 0.65 C ATOM 1169 C PHE A 75 -1.732 -6.207 5.459 1.00 0.65 C ATOM 1170 O PHE A 75 -0.980 -6.159 6.421 1.00 0.60 O ATOM 1171 CB PHE A 75 -1.699 -4.383 3.686 1.00 0.61 C ATOM 1172 CG PHE A 75 -1.384 -3.223 4.604 1.00 0.53 C ATOM 1173 CD1 PHE A 75 -0.146 -3.157 5.275 1.00 2.12 C ATOM 1174 CD2 PHE A 75 -2.172 -2.064 4.491 1.00 1.74 C ATOM 1175 CE1 PHE A 75 0.292 -1.942 5.829 1.00 2.05 C ATOM 1176 CE2 PHE A 75 -1.735 -0.852 5.044 1.00 1.84 C ATOM 1177 CZ PHE A 75 -0.494 -0.786 5.699 1.00 0.65 C ATOM 0 H PHE A 75 -2.440 -6.287 2.481 1.00 0.73 H new ATOM 0 HA PHE A 75 -0.141 -5.798 4.135 1.00 0.65 H new ATOM 0 HB2 PHE A 75 -1.272 -4.156 2.709 1.00 0.61 H new ATOM 0 HB3 PHE A 75 -2.781 -4.420 3.561 1.00 0.61 H new ATOM 0 HD1 PHE A 75 0.467 -4.042 5.363 1.00 2.12 H new ATOM 0 HD2 PHE A 75 -3.120 -2.108 3.975 1.00 1.74 H new ATOM 0 HE1 PHE A 75 1.234 -1.898 6.355 1.00 2.05 H new ATOM 0 HE2 PHE A 75 -2.352 0.031 4.966 1.00 1.84 H new ATOM 0 HZ PHE A 75 -0.145 0.153 6.102 1.00 0.65 H new ATOM 1187 N ALA A 76 -2.986 -6.638 5.572 1.00 0.79 N ATOM 1188 CA ALA A 76 -3.555 -7.117 6.823 1.00 0.83 C ATOM 1189 C ALA A 76 -2.774 -8.335 7.308 1.00 0.89 C ATOM 1190 O ALA A 76 -2.440 -8.431 8.490 1.00 0.93 O ATOM 1191 CB ALA A 76 -5.034 -7.460 6.633 1.00 0.98 C ATOM 0 H ALA A 76 -3.639 -6.664 4.789 1.00 0.79 H new ATOM 0 HA ALA A 76 -3.483 -6.333 7.576 1.00 0.83 H new ATOM 0 HB1 ALA A 76 -5.449 -7.817 7.576 1.00 0.98 H new ATOM 0 HB2 ALA A 76 -5.576 -6.570 6.312 1.00 0.98 H new ATOM 0 HB3 ALA A 76 -5.133 -8.237 5.875 1.00 0.98 H new ATOM 1197 N ALA A 77 -2.484 -9.261 6.395 1.00 0.93 N ATOM 1198 CA ALA A 77 -1.634 -10.400 6.693 1.00 0.99 C ATOM 1199 C ALA A 77 -0.248 -9.921 7.131 1.00 0.91 C ATOM 1200 O ALA A 77 0.258 -10.352 8.162 1.00 1.06 O ATOM 1201 CB ALA A 77 -1.571 -11.334 5.486 1.00 1.04 C ATOM 0 H ALA A 77 -2.831 -9.239 5.436 1.00 0.93 H new ATOM 0 HA ALA A 77 -2.057 -10.968 7.522 1.00 0.99 H new ATOM 0 HB1 ALA A 77 -0.931 -12.186 5.718 1.00 1.04 H new ATOM 0 HB2 ALA A 77 -2.574 -11.688 5.247 1.00 1.04 H new ATOM 0 HB3 ALA A 77 -1.163 -10.796 4.631 1.00 1.04 H new ATOM 1207 N TRP A 78 0.360 -8.993 6.391 1.00 0.73 N ATOM 1208 CA TRP A 78 1.703 -8.525 6.715 1.00 0.71 C ATOM 1209 C TRP A 78 1.697 -7.913 8.120 1.00 0.69 C ATOM 1210 O TRP A 78 2.602 -8.150 8.917 1.00 0.82 O ATOM 1211 CB TRP A 78 2.177 -7.512 5.667 1.00 0.66 C ATOM 1212 CG TRP A 78 3.516 -6.898 5.940 1.00 0.72 C ATOM 1213 CD1 TRP A 78 4.701 -7.400 5.529 1.00 0.83 C ATOM 1214 CD2 TRP A 78 3.843 -5.722 6.736 1.00 0.77 C ATOM 1215 NE1 TRP A 78 5.732 -6.613 5.990 1.00 0.95 N ATOM 1216 CE2 TRP A 78 5.260 -5.562 6.748 1.00 0.95 C ATOM 1217 CE3 TRP A 78 3.083 -4.788 7.470 1.00 0.76 C ATOM 1218 CZ2 TRP A 78 5.888 -4.531 7.460 1.00 1.13 C ATOM 1219 CZ3 TRP A 78 3.704 -3.771 8.215 1.00 0.94 C ATOM 1220 CH2 TRP A 78 5.103 -3.649 8.220 1.00 1.13 C ATOM 0 H TRP A 78 -0.055 -8.555 5.569 1.00 0.73 H new ATOM 0 HA TRP A 78 2.400 -9.363 6.703 1.00 0.71 H new ATOM 0 HB2 TRP A 78 2.212 -8.006 4.696 1.00 0.66 H new ATOM 0 HB3 TRP A 78 1.437 -6.715 5.593 1.00 0.66 H new ATOM 0 HD1 TRP A 78 4.822 -8.289 4.927 1.00 0.83 H new ATOM 0 HE1 TRP A 78 6.718 -6.785 5.796 1.00 0.95 H new ATOM 0 HE3 TRP A 78 2.005 -4.855 7.459 1.00 0.76 H new ATOM 0 HZ2 TRP A 78 6.961 -4.416 7.425 1.00 1.13 H new ATOM 0 HZ3 TRP A 78 3.102 -3.080 8.787 1.00 0.94 H new ATOM 0 HH2 TRP A 78 5.575 -2.876 8.809 1.00 1.13 H new ATOM 1231 N VAL A 79 0.666 -7.128 8.423 1.00 0.64 N ATOM 1232 CA VAL A 79 0.410 -6.540 9.727 1.00 0.61 C ATOM 1233 C VAL A 79 0.292 -7.638 10.783 1.00 0.63 C ATOM 1234 O VAL A 79 0.852 -7.476 11.861 1.00 0.62 O ATOM 1235 CB VAL A 79 -0.827 -5.619 9.659 1.00 0.64 C ATOM 1236 CG1 VAL A 79 -1.465 -5.359 11.027 1.00 0.73 C ATOM 1237 CG2 VAL A 79 -0.460 -4.267 9.032 1.00 0.71 C ATOM 0 H VAL A 79 -0.042 -6.876 7.734 1.00 0.64 H new ATOM 0 HA VAL A 79 1.249 -5.911 10.026 1.00 0.61 H new ATOM 0 HB VAL A 79 -1.554 -6.148 9.043 1.00 0.64 H new ATOM 0 HG11 VAL A 79 -2.329 -4.705 10.907 1.00 0.73 H new ATOM 0 HG12 VAL A 79 -1.784 -6.305 11.465 1.00 0.73 H new ATOM 0 HG13 VAL A 79 -0.737 -4.882 11.683 1.00 0.73 H new ATOM 0 HG21 VAL A 79 -1.345 -3.632 8.993 1.00 0.71 H new ATOM 0 HG22 VAL A 79 0.308 -3.783 9.635 1.00 0.71 H new ATOM 0 HG23 VAL A 79 -0.082 -4.425 8.022 1.00 0.71 H new ATOM 1247 N LYS A 80 -0.407 -8.746 10.526 1.00 0.83 N ATOM 1248 CA LYS A 80 -0.394 -9.869 11.458 1.00 1.08 C ATOM 1249 C LYS A 80 1.043 -10.340 11.685 1.00 1.44 C ATOM 1250 O LYS A 80 1.517 -10.335 12.820 1.00 2.54 O ATOM 1251 CB LYS A 80 -1.283 -11.018 10.966 1.00 1.82 C ATOM 1252 CG LYS A 80 -2.773 -10.643 10.890 1.00 1.78 C ATOM 1253 CD LYS A 80 -3.620 -11.611 11.729 1.00 2.74 C ATOM 1254 CE LYS A 80 -3.400 -11.409 13.236 1.00 4.11 C ATOM 1255 NZ LYS A 80 -4.135 -10.243 13.762 1.00 4.25 N ATOM 0 H LYS A 80 -0.980 -8.886 9.694 1.00 0.83 H new ATOM 0 HA LYS A 80 -0.806 -9.532 12.409 1.00 1.08 H new ATOM 0 HB2 LYS A 80 -0.944 -11.334 9.979 1.00 1.82 H new ATOM 0 HB3 LYS A 80 -1.164 -11.872 11.633 1.00 1.82 H new ATOM 0 HG2 LYS A 80 -2.915 -9.623 11.248 1.00 1.78 H new ATOM 0 HG3 LYS A 80 -3.106 -10.666 9.852 1.00 1.78 H new ATOM 0 HD2 LYS A 80 -4.675 -11.467 11.494 1.00 2.74 H new ATOM 0 HD3 LYS A 80 -3.371 -12.638 11.460 1.00 2.74 H new ATOM 0 HE2 LYS A 80 -3.717 -12.305 13.770 1.00 4.11 H new ATOM 0 HE3 LYS A 80 -2.335 -11.282 13.431 1.00 4.11 H new ATOM 0 HZ1 LYS A 80 -3.633 -9.860 14.588 1.00 4.25 H new ATOM 0 HZ2 LYS A 80 -4.199 -9.512 13.025 1.00 4.25 H new ATOM 0 HZ3 LYS A 80 -5.093 -10.535 14.044 1.00 4.25 H new ATOM 1269 N GLU A 81 1.746 -10.718 10.617 1.00 1.10 N ATOM 1270 CA GLU A 81 3.106 -11.221 10.724 1.00 1.32 C ATOM 1271 C GLU A 81 4.022 -10.249 11.468 1.00 1.20 C ATOM 1272 O GLU A 81 4.879 -10.672 12.237 1.00 1.52 O ATOM 1273 CB GLU A 81 3.670 -11.557 9.337 1.00 1.69 C ATOM 1274 CG GLU A 81 2.856 -12.675 8.665 1.00 1.66 C ATOM 1275 CD GLU A 81 3.597 -13.342 7.529 1.00 2.15 C ATOM 1276 OE1 GLU A 81 4.827 -13.516 7.659 1.00 3.36 O ATOM 1277 OE2 GLU A 81 2.936 -13.762 6.558 1.00 2.13 O ATOM 0 H GLU A 81 1.388 -10.683 9.663 1.00 1.10 H new ATOM 0 HA GLU A 81 3.068 -12.137 11.313 1.00 1.32 H new ATOM 0 HB2 GLU A 81 3.657 -10.666 8.710 1.00 1.69 H new ATOM 0 HB3 GLU A 81 4.711 -11.866 9.429 1.00 1.69 H new ATOM 0 HG2 GLU A 81 2.594 -13.425 9.411 1.00 1.66 H new ATOM 0 HG3 GLU A 81 1.921 -12.260 8.288 1.00 1.66 H new ATOM 1284 N ASN A 82 3.872 -8.953 11.223 1.00 1.05 N ATOM 1285 CA ASN A 82 4.803 -7.952 11.722 1.00 1.25 C ATOM 1286 C ASN A 82 4.424 -7.477 13.112 1.00 1.24 C ATOM 1287 O ASN A 82 5.308 -7.146 13.899 1.00 1.65 O ATOM 1288 CB ASN A 82 4.895 -6.757 10.764 1.00 1.47 C ATOM 1289 CG ASN A 82 5.852 -7.078 9.629 1.00 1.74 C ATOM 1290 OD1 ASN A 82 6.964 -6.553 9.579 1.00 2.44 O ATOM 1291 ND2 ASN A 82 5.468 -7.989 8.750 1.00 1.54 N ATOM 0 H ASN A 82 3.103 -8.568 10.674 1.00 1.05 H new ATOM 0 HA ASN A 82 5.781 -8.429 11.782 1.00 1.25 H new ATOM 0 HB2 ASN A 82 3.908 -6.523 10.364 1.00 1.47 H new ATOM 0 HB3 ASN A 82 5.238 -5.874 11.302 1.00 1.47 H new ATOM 0 HD21 ASN A 82 6.101 -8.275 8.003 1.00 1.54 H new ATOM 0 HD22 ASN A 82 4.539 -8.405 8.819 1.00 1.54 H new ATOM 1298 N LEU A 83 3.130 -7.354 13.388 1.00 1.07 N ATOM 1299 CA LEU A 83 2.611 -6.649 14.546 1.00 1.23 C ATOM 1300 C LEU A 83 1.622 -7.543 15.289 1.00 1.25 C ATOM 1301 O LEU A 83 1.888 -7.920 16.429 1.00 1.55 O ATOM 1302 CB LEU A 83 1.935 -5.337 14.110 1.00 1.24 C ATOM 1303 CG LEU A 83 2.798 -4.422 13.227 1.00 1.08 C ATOM 1304 CD1 LEU A 83 1.917 -3.284 12.709 1.00 1.30 C ATOM 1305 CD2 LEU A 83 3.971 -3.834 14.020 1.00 1.64 C ATOM 0 H LEU A 83 2.400 -7.752 12.797 1.00 1.07 H new ATOM 0 HA LEU A 83 3.434 -6.402 15.216 1.00 1.23 H new ATOM 0 HB2 LEU A 83 1.020 -5.580 13.570 1.00 1.24 H new ATOM 0 HB3 LEU A 83 1.641 -4.784 15.002 1.00 1.24 H new ATOM 0 HG LEU A 83 3.206 -5.005 12.402 1.00 1.08 H new ATOM 0 HD11 LEU A 83 2.511 -2.622 12.079 1.00 1.30 H new ATOM 0 HD12 LEU A 83 1.094 -3.697 12.126 1.00 1.30 H new ATOM 0 HD13 LEU A 83 1.517 -2.721 13.552 1.00 1.30 H new ATOM 0 HD21 LEU A 83 4.564 -3.191 13.370 1.00 1.64 H new ATOM 0 HD22 LEU A 83 3.588 -3.250 14.857 1.00 1.64 H new ATOM 0 HD23 LEU A 83 4.596 -4.643 14.398 1.00 1.64 H new ATOM 1317 N ASP A 84 0.497 -7.846 14.636 1.00 1.20 N ATOM 1318 CA ASP A 84 -0.782 -8.333 15.142 1.00 1.63 C ATOM 1319 C ASP A 84 -1.764 -7.182 15.307 1.00 3.50 C ATOM 1320 O ASP A 84 -1.846 -6.540 16.354 1.00 4.42 O ATOM 1321 CB ASP A 84 -0.686 -9.190 16.388 1.00 1.97 C ATOM 1322 CG ASP A 84 -2.053 -9.550 16.920 1.00 2.73 C ATOM 1323 OD1 ASP A 84 -2.996 -9.735 16.123 1.00 3.33 O ATOM 1324 OD2 ASP A 84 -2.167 -9.656 18.157 1.00 3.66 O ATOM 0 H ASP A 84 0.461 -7.742 13.622 1.00 1.20 H new ATOM 0 HA ASP A 84 -1.165 -9.015 14.383 1.00 1.63 H new ATOM 0 HB2 ASP A 84 -0.131 -10.101 16.162 1.00 1.97 H new ATOM 0 HB3 ASP A 84 -0.125 -8.657 17.155 1.00 1.97 H new ATOM 1329 N ALA A 85 -2.512 -6.935 14.243 1.00 4.95 N ATOM 1330 CA ALA A 85 -3.738 -6.172 14.209 1.00 7.14 C ATOM 1331 C ALA A 85 -4.518 -6.762 13.041 1.00 8.18 C ATOM 1332 O ALA A 85 -5.696 -6.460 12.880 1.00 9.37 O ATOM 1333 CB ALA A 85 -3.445 -4.681 14.031 1.00 8.44 C ATOM 1334 OXT ALA A 85 -4.118 -7.822 12.560 1.00 8.16 O ATOM 0 H ALA A 85 -2.256 -7.289 13.321 1.00 4.95 H new ATOM 0 HA ALA A 85 -4.308 -6.236 15.136 1.00 7.14 H new ATOM 0 HB1 ALA A 85 -4.383 -4.126 14.008 1.00 8.44 H new ATOM 0 HB2 ALA A 85 -2.835 -4.328 14.863 1.00 8.44 H new ATOM 0 HB3 ALA A 85 -2.908 -4.525 13.095 1.00 8.44 H new TER 1340 ALA A 85 HETATM 1341 N1 GSH A 86 -9.082 -4.201 -0.368 1.00 3.89 N HETATM 1342 CA1 GSH A 86 -8.611 -4.910 -1.527 1.00 1.85 C HETATM 1343 C1 GSH A 86 -8.107 -6.176 -0.867 1.00 1.95 C HETATM 1344 O11 GSH A 86 -8.917 -6.682 -0.100 1.00 2.82 O HETATM 1345 O12 GSH A 86 -6.943 -6.108 -0.501 1.00 2.87 O HETATM 1346 CB1 GSH A 86 -7.501 -4.132 -2.251 1.00 2.39 C HETATM 1347 CG1 GSH A 86 -6.901 -4.938 -3.410 1.00 2.38 C HETATM 1348 CD1 GSH A 86 -7.998 -5.445 -4.333 1.00 2.19 C HETATM 1349 OE1 GSH A 86 -8.132 -6.650 -4.512 1.00 2.78 O HETATM 1350 N2 GSH A 86 -8.824 -4.536 -4.847 1.00 1.79 N HETATM 1351 CA2 GSH A 86 -9.989 -4.877 -5.659 1.00 2.16 C HETATM 1352 C2 GSH A 86 -9.556 -4.938 -7.111 1.00 2.02 C HETATM 1353 O2 GSH A 86 -8.695 -4.147 -7.507 1.00 1.67 O HETATM 1354 CB2 GSH A 86 -11.100 -3.834 -5.524 1.00 2.33 C HETATM 1355 SG2 GSH A 86 -11.636 -3.471 -3.845 1.00 3.43 S HETATM 1356 N3 GSH A 86 -10.118 -5.861 -7.886 1.00 2.66 N HETATM 1357 CA3 GSH A 86 -9.753 -6.067 -9.276 1.00 3.00 C HETATM 1358 C3 GSH A 86 -9.754 -7.554 -9.613 1.00 4.73 C HETATM 1359 O31 GSH A 86 -9.463 -8.382 -8.752 1.00 6.04 O HETATM 1360 O32 GSH A 86 -10.006 -7.903 -10.759 1.00 5.22 O HETATM 0 HN12 GSH A 86 -9.498 -3.275 -0.470 1.00 3.89 H new HETATM 0 HN11 GSH A 86 -9.001 -4.624 0.557 1.00 3.89 H new HETATM 0 HG13 GSH A 86 -6.205 -4.315 -3.971 1.00 2.38 H new HETATM 0 HG12 GSH A 86 -6.330 -5.780 -3.018 1.00 2.38 H new HETATM 0 HB23 GSH A 86 -10.759 -2.907 -5.985 1.00 2.33 H new HETATM 0 HB22 GSH A 86 -11.964 -4.175 -6.095 1.00 2.33 H new HETATM 0 HB13 GSH A 86 -7.904 -3.194 -2.632 1.00 2.39 H new HETATM 0 HB12 GSH A 86 -6.714 -3.876 -1.541 1.00 2.39 H new HETATM 0 HA32 GSH A 86 -10.454 -5.541 -9.924 1.00 3.00 H new HETATM 0 HA31 GSH A 86 -8.766 -5.646 -9.465 1.00 3.00 H new HETATM 0 HN3 GSH A 86 -10.843 -6.455 -7.483 1.00 2.66 H new HETATM 0 HN2 GSH A 86 -8.633 -3.551 -4.664 1.00 1.79 H new HETATM 0 HA2 GSH A 86 -10.380 -5.835 -5.316 1.00 2.16 H new HETATM 0 HA1 GSH A 86 -9.351 -5.076 -2.310 1.00 1.85 H new