USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 445 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 26 HIS : no HE2:sc= -3.38! C(o=-3.5!,f=-7.3!) USER MOD Set 1.2: A 28 GLN : amide:sc= -0.132 K(o=-3.5,f=-6.4!) USER MOD Set 2.1: A 5 ASN :FLIP amide:sc= -2.6! F(o=-17,f=-15!) USER MOD Set 2.2: A 6 HIS : no HD1:sc= -12.1! C(o=-15!,f=-16!) USER MOD Set 2.3: A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN :FLIP amide:sc= -0.457 F(o=-3.9!,f=-0.46) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -11:sc= 0.686 USER MOD Single : A 10 GLN : amide:sc= -14.1! C(o=-14!,f=-18!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 18 SER OG : rot 180:sc= -0.678 USER MOD Single : A 22 SER OG : rot 180:sc= -0.631 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0932! USER MOD Single : A 25 TYR OH : rot -112:sc= 0.756 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.547 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 88:sc= 0.158 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 153:sc= -0.0527 (180deg=-0.942) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -3.3! C(o=-3.3!,f=-7.3!) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.822 F(o=-1.4,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.688 0.491 0.138 1.00 0.86 N ATOM 2 CA ARG A 1 0.360 1.144 0.960 1.00 0.10 C ATOM 3 C ARG A 1 0.916 2.353 0.220 1.00 0.13 C ATOM 4 O ARG A 1 1.541 2.216 -0.813 1.00 0.48 O ATOM 5 CB ARG A 1 1.512 0.162 1.222 1.00 0.93 C ATOM 6 CG ARG A 1 1.518 -0.246 2.700 1.00 1.39 C ATOM 7 CD ARG A 1 2.156 0.871 3.534 1.00 1.08 C ATOM 8 NE ARG A 1 1.825 0.651 4.971 1.00 1.12 N ATOM 9 CZ ARG A 1 1.730 -0.572 5.424 1.00 1.26 C ATOM 10 NH1 ARG A 1 0.588 -1.198 5.322 1.00 1.40 N ATOM 11 NH2 ARG A 1 2.780 -1.122 5.968 1.00 1.40 N ATOM 0 H1 ARG A 1 -1.065 -0.334 0.647 1.00 0.86 H new ATOM 0 H2 ARG A 1 -1.457 1.167 -0.044 1.00 0.86 H new ATOM 0 H3 ARG A 1 -0.278 0.182 -0.766 1.00 0.86 H new ATOM 0 HA ARG A 1 -0.084 1.454 1.906 1.00 0.10 H new ATOM 0 HB2 ARG A 1 1.401 -0.720 0.592 1.00 0.93 H new ATOM 0 HB3 ARG A 1 2.463 0.624 0.959 1.00 0.93 H new ATOM 0 HG2 ARG A 1 0.500 -0.433 3.041 1.00 1.39 H new ATOM 0 HG3 ARG A 1 2.074 -1.175 2.830 1.00 1.39 H new ATOM 0 HD2 ARG A 1 3.237 0.876 3.393 1.00 1.08 H new ATOM 0 HD3 ARG A 1 1.787 1.843 3.207 1.00 1.08 H new ATOM 0 HE ARG A 1 1.674 1.445 5.593 1.00 1.12 H new ATOM 0 HH11 ARG A 1 -0.212 -0.732 4.894 1.00 1.40 H new ATOM 0 HH12 ARG A 1 0.497 -2.152 5.670 1.00 1.40 H new ATOM 0 HH21 ARG A 1 3.653 -0.599 6.034 1.00 1.40 H new ATOM 0 HH22 ARG A 1 2.728 -2.075 6.328 1.00 1.40 H new ATOM 27 N ILE A 2 0.672 3.512 0.772 1.00 0.25 N ATOM 28 CA ILE A 2 1.169 4.758 0.134 1.00 0.24 C ATOM 29 C ILE A 2 2.023 5.554 1.110 1.00 0.19 C ATOM 30 O ILE A 2 1.990 5.333 2.304 1.00 0.15 O ATOM 31 CB ILE A 2 -0.043 5.609 -0.274 1.00 0.24 C ATOM 32 CG1 ILE A 2 -0.686 4.990 -1.515 1.00 0.28 C ATOM 33 CG2 ILE A 2 0.438 7.039 -0.624 1.00 0.24 C ATOM 34 CD1 ILE A 2 -1.930 5.787 -1.908 1.00 0.29 C ATOM 0 H ILE A 2 0.149 3.646 1.638 1.00 0.25 H new ATOM 0 HA ILE A 2 1.775 4.501 -0.734 1.00 0.24 H new ATOM 0 HB ILE A 2 -0.762 5.647 0.544 1.00 0.24 H new ATOM 0 HG12 ILE A 2 0.027 4.982 -2.339 1.00 0.28 H new ATOM 0 HG13 ILE A 2 -0.956 3.953 -1.317 1.00 0.28 H new ATOM 0 HG21 ILE A 2 -0.417 7.649 -0.915 1.00 0.24 H new ATOM 0 HG22 ILE A 2 0.922 7.483 0.246 1.00 0.24 H new ATOM 0 HG23 ILE A 2 1.148 6.992 -1.450 1.00 0.24 H new ATOM 0 HD11 ILE A 2 -2.383 5.341 -2.793 1.00 0.29 H new ATOM 0 HD12 ILE A 2 -2.646 5.772 -1.087 1.00 0.29 H new ATOM 0 HD13 ILE A 2 -1.648 6.817 -2.125 1.00 0.29 H new ATOM 46 N CYS A 3 2.776 6.467 0.570 1.00 0.22 N ATOM 47 CA CYS A 3 3.650 7.305 1.430 1.00 0.19 C ATOM 48 C CYS A 3 3.999 8.599 0.710 1.00 0.23 C ATOM 49 O CYS A 3 4.410 8.587 -0.432 1.00 0.27 O ATOM 50 CB CYS A 3 4.945 6.550 1.724 1.00 0.21 C ATOM 51 SG CYS A 3 4.879 5.199 2.933 1.00 0.18 S ATOM 0 H CYS A 3 2.824 6.669 -0.429 1.00 0.22 H new ATOM 0 HA CYS A 3 3.123 7.529 2.357 1.00 0.19 H new ATOM 0 HB2 CYS A 3 5.315 6.141 0.784 1.00 0.21 H new ATOM 0 HB3 CYS A 3 5.684 7.273 2.070 1.00 0.21 H new ATOM 56 N PHE A 4 3.827 9.687 1.394 1.00 0.24 N ATOM 57 CA PHE A 4 4.141 10.999 0.771 1.00 0.30 C ATOM 58 C PHE A 4 5.636 11.097 0.488 1.00 0.29 C ATOM 59 O PHE A 4 6.445 10.692 1.300 1.00 0.31 O ATOM 60 CB PHE A 4 3.680 12.103 1.727 1.00 0.35 C ATOM 61 CG PHE A 4 2.161 12.177 1.645 1.00 0.32 C ATOM 62 CD1 PHE A 4 1.539 12.660 0.506 1.00 0.37 C ATOM 63 CD2 PHE A 4 1.389 11.687 2.674 1.00 0.35 C ATOM 64 CE1 PHE A 4 0.169 12.644 0.398 1.00 0.35 C ATOM 65 CE2 PHE A 4 0.014 11.674 2.565 1.00 0.34 C ATOM 66 CZ PHE A 4 -0.593 12.151 1.423 1.00 0.26 C ATOM 0 H PHE A 4 3.484 9.728 2.354 1.00 0.24 H new ATOM 0 HA PHE A 4 3.621 11.107 -0.181 1.00 0.30 H new ATOM 0 HB2 PHE A 4 3.998 11.885 2.746 1.00 0.35 H new ATOM 0 HB3 PHE A 4 4.126 13.059 1.452 1.00 0.35 H new ATOM 0 HD1 PHE A 4 2.135 13.053 -0.304 1.00 0.37 H new ATOM 0 HD2 PHE A 4 1.861 11.311 3.570 1.00 0.35 H new ATOM 0 HE1 PHE A 4 -0.307 13.020 -0.496 1.00 0.35 H new ATOM 0 HE2 PHE A 4 -0.588 11.290 3.375 1.00 0.34 H new ATOM 0 HZ PHE A 4 -1.669 12.136 1.337 1.00 0.26 H new ATOM 76 N ASN A 5 5.972 11.636 -0.666 1.00 0.27 N ATOM 77 CA ASN A 5 7.419 11.761 -1.027 1.00 0.26 C ATOM 78 C ASN A 5 7.886 13.185 -1.345 1.00 0.26 C ATOM 79 O ASN A 5 8.589 13.384 -2.317 1.00 0.27 O ATOM 80 CB ASN A 5 7.640 10.918 -2.282 1.00 0.33 C ATOM 81 CG ASN A 5 6.788 11.494 -3.415 1.00 0.41 C ATOM 82 OD1 ASN A 5 5.704 10.869 -3.769 1.00 0.13 O flip ATOM 83 ND2 ASN A 5 7.101 12.523 -3.982 1.00 0.89 N flip ATOM 0 H ASN A 5 5.315 11.989 -1.362 1.00 0.27 H new ATOM 0 HA ASN A 5 7.990 11.436 -0.157 1.00 0.26 H new ATOM 0 HB2 ASN A 5 8.694 10.924 -2.561 1.00 0.33 H new ATOM 0 HB3 ASN A 5 7.366 9.880 -2.093 1.00 0.33 H new ATOM 0 HD21 ASN A 5 7.950 13.018 -3.709 1.00 0.89 H new ATOM 0 HD22 ASN A 5 6.514 12.891 -4.731 1.00 0.89 H new ATOM 90 N HIS A 6 7.504 14.136 -0.540 1.00 0.24 N ATOM 91 CA HIS A 6 7.940 15.543 -0.807 1.00 0.25 C ATOM 92 C HIS A 6 8.611 16.130 0.442 1.00 0.25 C ATOM 93 O HIS A 6 9.213 15.402 1.205 1.00 0.21 O ATOM 94 CB HIS A 6 6.703 16.349 -1.220 1.00 0.29 C ATOM 95 CG HIS A 6 5.503 15.768 -0.553 1.00 0.34 C ATOM 96 ND1 HIS A 6 4.876 16.248 0.439 1.00 0.34 N ATOM 97 CD2 HIS A 6 4.837 14.657 -0.904 1.00 0.39 C ATOM 98 CE1 HIS A 6 3.872 15.513 0.713 1.00 0.38 C ATOM 99 NE2 HIS A 6 3.787 14.488 -0.109 1.00 0.42 N ATOM 0 H HIS A 6 6.916 14.007 0.283 1.00 0.24 H new ATOM 0 HA HIS A 6 8.675 15.578 -1.611 1.00 0.25 H new ATOM 0 HB2 HIS A 6 6.823 17.395 -0.936 1.00 0.29 H new ATOM 0 HB3 HIS A 6 6.581 16.324 -2.303 1.00 0.29 H new ATOM 0 HD2 HIS A 6 5.114 13.998 -1.713 1.00 0.39 H new ATOM 0 HE1 HIS A 6 3.178 15.706 1.518 1.00 0.38 H new ATOM 0 HE2 HIS A 6 3.087 13.747 -0.130 1.00 0.42 H new ATOM 107 N GLN A 7 8.510 17.416 0.641 1.00 0.50 N ATOM 108 CA GLN A 7 9.151 18.010 1.839 1.00 0.56 C ATOM 109 C GLN A 7 8.929 19.521 1.908 1.00 0.48 C ATOM 110 O GLN A 7 9.020 20.219 0.918 1.00 1.08 O ATOM 111 CB GLN A 7 10.660 17.720 1.749 1.00 1.16 C ATOM 112 CG GLN A 7 11.455 18.817 2.470 1.00 1.61 C ATOM 113 CD GLN A 7 12.878 18.321 2.733 1.00 0.71 C ATOM 114 OE1 GLN A 7 13.160 17.791 3.889 1.00 1.48 O flip ATOM 115 NE2 GLN A 7 13.746 18.414 1.888 1.00 1.80 N flip ATOM 0 H GLN A 7 8.018 18.070 0.033 1.00 0.50 H new ATOM 0 HA GLN A 7 8.711 17.574 2.736 1.00 0.56 H new ATOM 0 HB2 GLN A 7 10.878 16.750 2.195 1.00 1.16 H new ATOM 0 HB3 GLN A 7 10.966 17.666 0.704 1.00 1.16 H new ATOM 0 HG2 GLN A 7 11.480 19.722 1.864 1.00 1.61 H new ATOM 0 HG3 GLN A 7 10.968 19.076 3.410 1.00 1.61 H new ATOM 0 HE21 GLN A 7 13.532 18.828 0.981 1.00 1.80 H new ATOM 0 HE22 GLN A 7 14.689 18.078 2.086 1.00 1.80 H new ATOM 124 N SER A 8 8.629 19.980 3.090 1.00 0.29 N ATOM 125 CA SER A 8 8.391 21.432 3.304 1.00 0.49 C ATOM 126 C SER A 8 6.973 21.886 2.913 1.00 0.74 C ATOM 127 O SER A 8 6.104 21.938 3.761 1.00 2.04 O ATOM 128 CB SER A 8 9.443 22.227 2.510 1.00 0.72 C ATOM 129 OG SER A 8 9.682 23.376 3.309 1.00 1.43 O ATOM 0 H SER A 8 8.538 19.403 3.926 1.00 0.29 H new ATOM 0 HA SER A 8 8.482 21.625 4.373 1.00 0.49 H new ATOM 0 HB2 SER A 8 10.354 21.647 2.363 1.00 0.72 H new ATOM 0 HB3 SER A 8 9.075 22.499 1.521 1.00 0.72 H new ATOM 0 HG SER A 8 10.350 23.945 2.873 1.00 1.43 H new ATOM 135 N SER A 9 6.738 22.204 1.660 1.00 0.78 N ATOM 136 CA SER A 9 5.360 22.645 1.300 1.00 0.52 C ATOM 137 C SER A 9 5.015 22.465 -0.183 1.00 0.30 C ATOM 138 O SER A 9 3.862 22.587 -0.548 1.00 2.04 O ATOM 139 CB SER A 9 5.246 24.135 1.637 1.00 0.95 C ATOM 140 OG SER A 9 3.893 24.452 1.351 1.00 0.91 O ATOM 0 H SER A 9 7.416 22.178 0.899 1.00 0.78 H new ATOM 0 HA SER A 9 4.665 22.022 1.863 1.00 0.52 H new ATOM 0 HB2 SER A 9 5.488 24.327 2.682 1.00 0.95 H new ATOM 0 HB3 SER A 9 5.931 24.733 1.036 1.00 0.95 H new ATOM 0 HG SER A 9 3.479 23.710 0.862 1.00 0.91 H new ATOM 146 N GLN A 10 5.988 22.199 -1.016 1.00 1.67 N ATOM 147 CA GLN A 10 5.646 22.026 -2.463 1.00 1.28 C ATOM 148 C GLN A 10 4.429 21.096 -2.578 1.00 1.12 C ATOM 149 O GLN A 10 4.101 20.396 -1.641 1.00 1.22 O ATOM 150 CB GLN A 10 6.837 21.404 -3.235 1.00 1.19 C ATOM 151 CG GLN A 10 8.040 21.149 -2.322 1.00 2.32 C ATOM 152 CD GLN A 10 7.755 19.948 -1.421 1.00 2.64 C ATOM 153 OE1 GLN A 10 8.631 19.158 -1.138 1.00 3.19 O ATOM 154 NE2 GLN A 10 6.546 19.764 -0.964 1.00 3.28 N ATOM 0 H GLN A 10 6.973 22.096 -0.771 1.00 1.67 H new ATOM 0 HA GLN A 10 5.422 23.002 -2.894 1.00 1.28 H new ATOM 0 HB2 GLN A 10 6.523 20.466 -3.692 1.00 1.19 H new ATOM 0 HB3 GLN A 10 7.132 22.070 -4.046 1.00 1.19 H new ATOM 0 HG2 GLN A 10 8.931 20.963 -2.921 1.00 2.32 H new ATOM 0 HG3 GLN A 10 8.242 22.032 -1.715 1.00 2.32 H new ATOM 0 HE21 GLN A 10 5.806 20.425 -1.199 1.00 3.28 H new ATOM 0 HE22 GLN A 10 6.342 18.959 -0.372 1.00 3.28 H new ATOM 163 N PRO A 11 3.764 21.101 -3.714 1.00 0.96 N ATOM 164 CA PRO A 11 2.586 20.242 -3.900 1.00 0.97 C ATOM 165 C PRO A 11 2.857 18.814 -3.434 1.00 0.91 C ATOM 166 O PRO A 11 3.798 18.182 -3.869 1.00 1.25 O ATOM 167 CB PRO A 11 2.315 20.282 -5.413 1.00 0.74 C ATOM 168 CG PRO A 11 3.206 21.401 -6.013 1.00 0.61 C ATOM 169 CD PRO A 11 4.135 21.907 -4.896 1.00 0.90 C ATOM 0 HA PRO A 11 1.734 20.587 -3.314 1.00 0.97 H new ATOM 0 HB2 PRO A 11 2.547 19.320 -5.870 1.00 0.74 H new ATOM 0 HB3 PRO A 11 1.262 20.483 -5.609 1.00 0.74 H new ATOM 0 HG2 PRO A 11 3.788 21.018 -6.851 1.00 0.61 H new ATOM 0 HG3 PRO A 11 2.591 22.215 -6.397 1.00 0.61 H new ATOM 0 HD2 PRO A 11 5.184 21.768 -5.158 1.00 0.90 H new ATOM 0 HD3 PRO A 11 3.991 22.972 -4.712 1.00 0.90 H new ATOM 177 N GLN A 12 2.024 18.333 -2.545 1.00 0.58 N ATOM 178 CA GLN A 12 2.222 16.952 -2.036 1.00 0.54 C ATOM 179 C GLN A 12 2.136 15.908 -3.145 1.00 0.57 C ATOM 180 O GLN A 12 1.332 15.988 -4.053 1.00 0.83 O ATOM 181 CB GLN A 12 1.182 16.652 -0.932 1.00 0.57 C ATOM 182 CG GLN A 12 -0.244 16.537 -1.490 1.00 0.66 C ATOM 183 CD GLN A 12 -1.094 17.688 -0.951 1.00 1.25 C ATOM 184 OE1 GLN A 12 -1.204 17.889 0.242 1.00 0.63 O ATOM 185 NE2 GLN A 12 -1.713 18.465 -1.797 1.00 3.20 N ATOM 0 H GLN A 12 1.225 18.835 -2.156 1.00 0.58 H new ATOM 0 HA GLN A 12 3.228 16.892 -1.621 1.00 0.54 H new ATOM 0 HB2 GLN A 12 1.448 15.723 -0.428 1.00 0.57 H new ATOM 0 HB3 GLN A 12 1.214 17.442 -0.182 1.00 0.57 H new ATOM 0 HG2 GLN A 12 -0.223 16.565 -2.579 1.00 0.66 H new ATOM 0 HG3 GLN A 12 -0.683 15.581 -1.204 1.00 0.66 H new ATOM 0 HE21 GLN A 12 -1.624 18.301 -2.800 1.00 3.20 H new ATOM 0 HE22 GLN A 12 -2.286 19.237 -1.456 1.00 3.20 H new ATOM 194 N THR A 13 3.030 14.980 -3.057 1.00 0.57 N ATOM 195 CA THR A 13 3.089 13.882 -4.049 1.00 0.58 C ATOM 196 C THR A 13 3.038 12.559 -3.301 1.00 0.61 C ATOM 197 O THR A 13 3.448 12.494 -2.159 1.00 0.95 O ATOM 198 CB THR A 13 4.416 13.982 -4.803 1.00 0.59 C ATOM 199 OG1 THR A 13 5.209 14.884 -4.048 1.00 0.73 O ATOM 200 CG2 THR A 13 4.224 14.675 -6.157 1.00 0.36 C ATOM 0 H THR A 13 3.739 14.932 -2.325 1.00 0.57 H new ATOM 0 HA THR A 13 2.257 13.948 -4.750 1.00 0.58 H new ATOM 0 HB THR A 13 4.838 12.987 -4.941 1.00 0.59 H new ATOM 0 HG1 THR A 13 6.082 14.992 -4.480 1.00 0.73 H new ATOM 0 HG21 THR A 13 5.182 14.734 -6.674 1.00 0.36 H new ATOM 0 HG22 THR A 13 3.520 14.104 -6.762 1.00 0.36 H new ATOM 0 HG23 THR A 13 3.834 15.681 -5.999 1.00 0.36 H new ATOM 208 N THR A 14 2.535 11.537 -3.934 1.00 0.32 N ATOM 209 CA THR A 14 2.466 10.223 -3.237 1.00 0.33 C ATOM 210 C THR A 14 3.159 9.138 -4.025 1.00 0.35 C ATOM 211 O THR A 14 3.064 9.066 -5.235 1.00 0.41 O ATOM 212 CB THR A 14 1.001 9.856 -3.023 1.00 0.35 C ATOM 213 OG1 THR A 14 0.392 9.903 -4.302 1.00 0.26 O ATOM 214 CG2 THR A 14 0.328 10.957 -2.217 1.00 0.40 C ATOM 0 H THR A 14 2.174 11.552 -4.888 1.00 0.32 H new ATOM 0 HA THR A 14 2.979 10.310 -2.279 1.00 0.33 H new ATOM 0 HB THR A 14 0.915 8.890 -2.526 1.00 0.35 H new ATOM 0 HG1 THR A 14 -0.557 9.672 -4.221 1.00 0.26 H new ATOM 0 HG21 THR A 14 -0.720 10.703 -2.059 1.00 0.40 H new ATOM 0 HG22 THR A 14 0.826 11.058 -1.253 1.00 0.40 H new ATOM 0 HG23 THR A 14 0.395 11.899 -2.761 1.00 0.40 H new ATOM 222 N LYS A 15 3.854 8.322 -3.295 1.00 0.32 N ATOM 223 CA LYS A 15 4.599 7.202 -3.920 1.00 0.36 C ATOM 224 C LYS A 15 4.204 5.879 -3.287 1.00 0.32 C ATOM 225 O LYS A 15 4.192 5.745 -2.077 1.00 0.29 O ATOM 226 CB LYS A 15 6.097 7.428 -3.672 1.00 0.38 C ATOM 227 CG LYS A 15 6.899 6.853 -4.838 1.00 0.54 C ATOM 228 CD LYS A 15 8.393 6.993 -4.531 1.00 0.61 C ATOM 229 CE LYS A 15 8.932 5.658 -4.011 1.00 0.77 C ATOM 230 NZ LYS A 15 9.203 4.727 -5.143 1.00 2.25 N ATOM 0 H LYS A 15 3.939 8.383 -2.280 1.00 0.32 H new ATOM 0 HA LYS A 15 4.371 7.169 -4.985 1.00 0.36 H new ATOM 0 HB2 LYS A 15 6.302 8.493 -3.566 1.00 0.38 H new ATOM 0 HB3 LYS A 15 6.398 6.951 -2.739 1.00 0.38 H new ATOM 0 HG2 LYS A 15 6.642 5.805 -4.991 1.00 0.54 H new ATOM 0 HG3 LYS A 15 6.653 7.379 -5.760 1.00 0.54 H new ATOM 0 HD2 LYS A 15 8.934 7.291 -5.429 1.00 0.61 H new ATOM 0 HD3 LYS A 15 8.551 7.776 -3.789 1.00 0.61 H new ATOM 0 HE2 LYS A 15 9.847 5.825 -3.443 1.00 0.77 H new ATOM 0 HE3 LYS A 15 8.211 5.209 -3.328 1.00 0.77 H new ATOM 0 HZ1 LYS A 15 9.568 3.827 -4.772 1.00 2.25 H new ATOM 0 HZ2 LYS A 15 8.322 4.554 -5.668 1.00 2.25 H new ATOM 0 HZ3 LYS A 15 9.908 5.150 -5.780 1.00 2.25 H new ATOM 244 N THR A 16 3.868 4.930 -4.113 1.00 0.34 N ATOM 245 CA THR A 16 3.475 3.616 -3.571 1.00 0.32 C ATOM 246 C THR A 16 4.732 2.876 -3.140 1.00 0.37 C ATOM 247 O THR A 16 5.625 2.668 -3.936 1.00 0.50 O ATOM 248 CB THR A 16 2.780 2.827 -4.680 1.00 0.42 C ATOM 249 OG1 THR A 16 2.492 3.778 -5.688 1.00 2.04 O ATOM 250 CG2 THR A 16 1.410 2.334 -4.212 1.00 2.42 C ATOM 0 H THR A 16 3.850 5.012 -5.130 1.00 0.34 H new ATOM 0 HA THR A 16 2.804 3.734 -2.720 1.00 0.32 H new ATOM 0 HB THR A 16 3.404 1.989 -4.989 1.00 0.42 H new ATOM 0 HG1 THR A 16 2.043 3.334 -6.438 1.00 2.04 H new ATOM 0 HG21 THR A 16 0.931 1.775 -5.015 1.00 2.42 H new ATOM 0 HG22 THR A 16 1.533 1.688 -3.343 1.00 2.42 H new ATOM 0 HG23 THR A 16 0.788 3.188 -3.944 1.00 2.42 H new ATOM 258 N CYS A 17 4.781 2.506 -1.892 1.00 0.33 N ATOM 259 CA CYS A 17 5.979 1.778 -1.391 1.00 0.47 C ATOM 260 C CYS A 17 6.529 0.795 -2.428 1.00 0.66 C ATOM 261 O CYS A 17 5.797 0.026 -3.019 1.00 0.73 O ATOM 262 CB CYS A 17 5.596 1.019 -0.121 1.00 0.60 C ATOM 263 SG CYS A 17 5.760 1.910 1.446 1.00 0.66 S ATOM 0 H CYS A 17 4.050 2.674 -1.201 1.00 0.33 H new ATOM 0 HA CYS A 17 6.762 2.508 -1.185 1.00 0.47 H new ATOM 0 HB2 CYS A 17 4.560 0.694 -0.220 1.00 0.60 H new ATOM 0 HB3 CYS A 17 6.209 0.119 -0.066 1.00 0.60 H new ATOM 268 N SER A 18 7.822 0.844 -2.605 1.00 0.73 N ATOM 269 CA SER A 18 8.491 -0.058 -3.591 1.00 0.94 C ATOM 270 C SER A 18 8.610 -1.487 -3.048 1.00 1.15 C ATOM 271 O SER A 18 8.432 -1.716 -1.869 1.00 1.14 O ATOM 272 CB SER A 18 9.901 0.506 -3.830 1.00 0.91 C ATOM 273 OG SER A 18 10.770 -0.583 -3.555 1.00 2.29 O ATOM 0 H SER A 18 8.449 1.474 -2.106 1.00 0.73 H new ATOM 0 HA SER A 18 7.906 -0.099 -4.510 1.00 0.94 H new ATOM 0 HB2 SER A 18 10.019 0.859 -4.854 1.00 0.91 H new ATOM 0 HB3 SER A 18 10.106 1.353 -3.175 1.00 0.91 H new ATOM 0 HG SER A 18 11.699 -0.301 -3.688 1.00 2.29 H new ATOM 279 N PRO A 19 8.904 -2.432 -3.925 1.00 1.38 N ATOM 280 CA PRO A 19 9.045 -3.833 -3.511 1.00 1.61 C ATOM 281 C PRO A 19 9.970 -3.937 -2.304 1.00 1.60 C ATOM 282 O PRO A 19 10.963 -3.242 -2.221 1.00 1.56 O ATOM 283 CB PRO A 19 9.659 -4.544 -4.732 1.00 1.83 C ATOM 284 CG PRO A 19 9.697 -3.519 -5.896 1.00 1.77 C ATOM 285 CD PRO A 19 9.132 -2.192 -5.367 1.00 1.48 C ATOM 0 HA PRO A 19 8.094 -4.277 -3.215 1.00 1.61 H new ATOM 0 HB2 PRO A 19 10.663 -4.902 -4.503 1.00 1.83 H new ATOM 0 HB3 PRO A 19 9.065 -5.415 -5.007 1.00 1.83 H new ATOM 0 HG2 PRO A 19 10.718 -3.385 -6.254 1.00 1.77 H new ATOM 0 HG3 PRO A 19 9.107 -3.877 -6.740 1.00 1.77 H new ATOM 0 HD2 PRO A 19 9.832 -1.372 -5.527 1.00 1.48 H new ATOM 0 HD3 PRO A 19 8.206 -1.925 -5.876 1.00 1.48 H new ATOM 293 N GLY A 20 9.636 -4.804 -1.391 1.00 1.66 N ATOM 294 CA GLY A 20 10.497 -4.946 -0.189 1.00 1.68 C ATOM 295 C GLY A 20 10.110 -3.860 0.815 1.00 1.57 C ATOM 296 O GLY A 20 9.931 -4.123 1.988 1.00 1.61 O ATOM 0 H GLY A 20 8.817 -5.411 -1.424 1.00 1.66 H new ATOM 0 HA2 GLY A 20 10.370 -5.934 0.254 1.00 1.68 H new ATOM 0 HA3 GLY A 20 11.548 -4.852 -0.462 1.00 1.68 H new ATOM 300 N GLU A 21 9.990 -2.657 0.322 1.00 1.46 N ATOM 301 CA GLU A 21 9.616 -1.530 1.203 1.00 1.37 C ATOM 302 C GLU A 21 8.110 -1.561 1.457 1.00 1.45 C ATOM 303 O GLU A 21 7.342 -1.821 0.555 1.00 1.57 O ATOM 304 CB GLU A 21 9.967 -0.232 0.464 1.00 1.28 C ATOM 305 CG GLU A 21 10.496 0.801 1.456 1.00 1.05 C ATOM 306 CD GLU A 21 11.997 0.582 1.662 1.00 1.00 C ATOM 307 OE1 GLU A 21 12.358 -0.573 1.814 1.00 1.77 O ATOM 308 OE2 GLU A 21 12.698 1.581 1.654 1.00 0.53 O ATOM 0 H GLU A 21 10.137 -2.412 -0.657 1.00 1.46 H new ATOM 0 HA GLU A 21 10.143 -1.596 2.155 1.00 1.37 H new ATOM 0 HB2 GLU A 21 10.716 -0.430 -0.303 1.00 1.28 H new ATOM 0 HB3 GLU A 21 9.085 0.157 -0.045 1.00 1.28 H new ATOM 0 HG2 GLU A 21 10.312 1.808 1.083 1.00 1.05 H new ATOM 0 HG3 GLU A 21 9.970 0.712 2.407 1.00 1.05 H new ATOM 315 N SER A 22 7.708 -1.310 2.672 1.00 1.53 N ATOM 316 CA SER A 22 6.248 -1.333 2.958 1.00 1.70 C ATOM 317 C SER A 22 5.890 -0.439 4.140 1.00 1.49 C ATOM 318 O SER A 22 4.780 -0.483 4.629 1.00 1.77 O ATOM 319 CB SER A 22 5.850 -2.773 3.299 1.00 1.97 C ATOM 320 OG SER A 22 6.989 -3.542 2.938 1.00 2.24 O ATOM 0 H SER A 22 8.313 -1.094 3.464 1.00 1.53 H new ATOM 0 HA SER A 22 5.717 -0.965 2.080 1.00 1.70 H new ATOM 0 HB2 SER A 22 5.615 -2.882 4.358 1.00 1.97 H new ATOM 0 HB3 SER A 22 4.966 -3.085 2.743 1.00 1.97 H new ATOM 0 HG SER A 22 6.818 -4.488 3.127 1.00 2.24 H new ATOM 326 N SER A 23 6.832 0.356 4.572 1.00 1.07 N ATOM 327 CA SER A 23 6.557 1.258 5.723 1.00 0.93 C ATOM 328 C SER A 23 6.388 2.699 5.270 1.00 0.72 C ATOM 329 O SER A 23 6.357 3.001 4.095 1.00 1.36 O ATOM 330 CB SER A 23 7.750 1.207 6.690 1.00 1.38 C ATOM 331 OG SER A 23 7.299 1.904 7.840 1.00 0.63 O ATOM 0 H SER A 23 7.772 0.419 4.180 1.00 1.07 H new ATOM 0 HA SER A 23 5.637 0.924 6.202 1.00 0.93 H new ATOM 0 HB2 SER A 23 8.024 0.180 6.930 1.00 1.38 H new ATOM 0 HB3 SER A 23 8.632 1.680 6.259 1.00 1.38 H new ATOM 0 HG SER A 23 8.010 1.916 8.515 1.00 0.63 H new ATOM 337 N CYS A 24 6.281 3.550 6.239 1.00 0.59 N ATOM 338 CA CYS A 24 6.113 4.999 5.958 1.00 0.18 C ATOM 339 C CYS A 24 6.827 5.788 7.044 1.00 0.12 C ATOM 340 O CYS A 24 6.621 5.535 8.215 1.00 0.35 O ATOM 341 CB CYS A 24 4.620 5.344 5.988 1.00 0.49 C ATOM 342 SG CYS A 24 3.837 5.982 4.478 1.00 0.21 S ATOM 0 H CYS A 24 6.303 3.304 7.229 1.00 0.59 H new ATOM 0 HA CYS A 24 6.528 5.244 4.980 1.00 0.18 H new ATOM 0 HB2 CYS A 24 4.080 4.445 6.285 1.00 0.49 H new ATOM 0 HB3 CYS A 24 4.468 6.082 6.775 1.00 0.49 H new ATOM 347 N TYR A 25 7.652 6.725 6.644 1.00 0.21 N ATOM 348 CA TYR A 25 8.381 7.526 7.668 1.00 0.11 C ATOM 349 C TYR A 25 8.238 9.017 7.477 1.00 0.14 C ATOM 350 O TYR A 25 8.079 9.513 6.374 1.00 0.28 O ATOM 351 CB TYR A 25 9.878 7.196 7.622 1.00 0.10 C ATOM 352 CG TYR A 25 10.534 7.910 6.436 1.00 0.08 C ATOM 353 CD1 TYR A 25 10.963 9.215 6.562 1.00 0.19 C ATOM 354 CD2 TYR A 25 10.711 7.260 5.231 1.00 0.05 C ATOM 355 CE1 TYR A 25 11.560 9.863 5.500 1.00 0.26 C ATOM 356 CE2 TYR A 25 11.308 7.908 4.167 1.00 0.12 C ATOM 357 CZ TYR A 25 11.737 9.215 4.295 1.00 0.21 C ATOM 358 OH TYR A 25 12.336 9.864 3.232 1.00 0.29 O ATOM 0 H TYR A 25 7.848 6.965 5.672 1.00 0.21 H new ATOM 0 HA TYR A 25 7.935 7.259 8.626 1.00 0.11 H new ATOM 0 HB2 TYR A 25 10.356 7.504 8.552 1.00 0.10 H new ATOM 0 HB3 TYR A 25 10.019 6.119 7.532 1.00 0.10 H new ATOM 0 HD1 TYR A 25 10.830 9.734 7.500 1.00 0.19 H new ATOM 0 HD2 TYR A 25 10.380 6.238 5.119 1.00 0.05 H new ATOM 0 HE1 TYR A 25 11.891 10.885 5.613 1.00 0.26 H new ATOM 0 HE2 TYR A 25 11.440 7.389 3.229 1.00 0.12 H new ATOM 0 HH TYR A 25 11.675 10.008 2.523 1.00 0.29 H new ATOM 368 N HIS A 26 8.309 9.689 8.594 1.00 0.13 N ATOM 369 CA HIS A 26 8.196 11.156 8.592 1.00 0.11 C ATOM 370 C HIS A 26 9.350 11.744 9.382 1.00 0.09 C ATOM 371 O HIS A 26 9.420 11.588 10.587 1.00 0.09 O ATOM 372 CB HIS A 26 6.911 11.572 9.314 1.00 0.14 C ATOM 373 CG HIS A 26 6.758 13.096 9.213 1.00 0.24 C ATOM 374 ND1 HIS A 26 6.025 13.818 9.962 1.00 0.37 N ATOM 375 CD2 HIS A 26 7.376 13.994 8.360 1.00 0.23 C ATOM 376 CE1 HIS A 26 6.142 15.056 9.649 1.00 0.44 C ATOM 377 NE2 HIS A 26 6.978 15.242 8.644 1.00 0.35 N ATOM 0 H HIS A 26 8.442 9.269 9.514 1.00 0.13 H new ATOM 0 HA HIS A 26 8.198 11.507 7.560 1.00 0.11 H new ATOM 0 HB2 HIS A 26 6.049 11.076 8.867 1.00 0.14 H new ATOM 0 HB3 HIS A 26 6.949 11.265 10.359 1.00 0.14 H new ATOM 0 HD1 HIS A 26 5.427 13.461 10.708 1.00 0.37 H new ATOM 0 HD2 HIS A 26 8.075 13.728 7.581 1.00 0.23 H new ATOM 0 HE1 HIS A 26 5.617 15.855 10.150 1.00 0.44 H new ATOM 385 N LYS A 27 10.225 12.401 8.698 1.00 0.08 N ATOM 386 CA LYS A 27 11.384 13.010 9.384 1.00 0.07 C ATOM 387 C LYS A 27 11.181 14.521 9.485 1.00 0.11 C ATOM 388 O LYS A 27 11.389 15.237 8.527 1.00 0.07 O ATOM 389 CB LYS A 27 12.604 12.695 8.521 1.00 0.04 C ATOM 390 CG LYS A 27 13.876 12.775 9.353 1.00 0.08 C ATOM 391 CD LYS A 27 15.047 12.307 8.477 1.00 0.10 C ATOM 392 CE LYS A 27 16.357 12.937 8.963 1.00 0.20 C ATOM 393 NZ LYS A 27 17.441 12.726 7.961 1.00 0.28 N ATOM 0 H LYS A 27 10.190 12.545 7.689 1.00 0.08 H new ATOM 0 HA LYS A 27 11.508 12.621 10.395 1.00 0.07 H new ATOM 0 HB2 LYS A 27 12.505 11.699 8.090 1.00 0.04 H new ATOM 0 HB3 LYS A 27 12.661 13.398 7.690 1.00 0.04 H new ATOM 0 HG2 LYS A 27 14.042 13.796 9.698 1.00 0.08 H new ATOM 0 HG3 LYS A 27 13.790 12.149 10.241 1.00 0.08 H new ATOM 0 HD2 LYS A 27 15.124 11.220 8.510 1.00 0.10 H new ATOM 0 HD3 LYS A 27 14.866 12.582 7.438 1.00 0.10 H new ATOM 0 HE2 LYS A 27 16.213 14.004 9.133 1.00 0.20 H new ATOM 0 HE3 LYS A 27 16.646 12.498 9.918 1.00 0.20 H new ATOM 0 HZ1 LYS A 27 18.322 13.159 8.306 1.00 0.28 H new ATOM 0 HZ2 LYS A 27 17.589 11.706 7.819 1.00 0.28 H new ATOM 0 HZ3 LYS A 27 17.170 13.165 7.058 1.00 0.28 H new ATOM 407 N GLN A 28 10.787 14.975 10.654 1.00 0.19 N ATOM 408 CA GLN A 28 10.555 16.437 10.838 1.00 0.25 C ATOM 409 C GLN A 28 11.582 17.075 11.761 1.00 0.24 C ATOM 410 O GLN A 28 11.871 16.564 12.824 1.00 0.23 O ATOM 411 CB GLN A 28 9.171 16.624 11.463 1.00 0.28 C ATOM 412 CG GLN A 28 8.982 18.096 11.834 1.00 0.35 C ATOM 413 CD GLN A 28 7.489 18.381 12.003 1.00 0.53 C ATOM 414 OE1 GLN A 28 6.659 17.809 11.327 1.00 0.35 O ATOM 415 NE2 GLN A 28 7.107 19.254 12.894 1.00 1.25 N ATOM 0 H GLN A 28 10.619 14.399 11.479 1.00 0.19 H new ATOM 0 HA GLN A 28 10.636 16.917 9.862 1.00 0.25 H new ATOM 0 HB2 GLN A 28 8.397 16.311 10.762 1.00 0.28 H new ATOM 0 HB3 GLN A 28 9.071 15.997 12.349 1.00 0.28 H new ATOM 0 HG2 GLN A 28 9.515 18.323 12.757 1.00 0.35 H new ATOM 0 HG3 GLN A 28 9.402 18.736 11.058 1.00 0.35 H new ATOM 0 HE21 GLN A 28 7.801 19.737 13.465 1.00 1.25 H new ATOM 0 HE22 GLN A 28 6.115 19.453 13.020 1.00 1.25 H new ATOM 424 N TRP A 29 12.102 18.191 11.330 1.00 0.26 N ATOM 425 CA TRP A 29 13.114 18.904 12.149 1.00 0.28 C ATOM 426 C TRP A 29 13.432 20.252 11.519 1.00 0.36 C ATOM 427 O TRP A 29 13.364 20.395 10.322 1.00 0.63 O ATOM 428 CB TRP A 29 14.383 18.044 12.223 1.00 0.25 C ATOM 429 CG TRP A 29 15.295 18.289 11.009 1.00 0.20 C ATOM 430 CD1 TRP A 29 16.283 19.187 10.989 1.00 0.15 C ATOM 431 CD2 TRP A 29 15.308 17.588 9.874 1.00 0.22 C ATOM 432 NE1 TRP A 29 16.884 18.993 9.825 1.00 0.13 N ATOM 433 CE2 TRP A 29 16.348 18.021 9.067 1.00 0.16 C ATOM 434 CE3 TRP A 29 14.485 16.583 9.424 1.00 0.29 C ATOM 435 CZ2 TRP A 29 16.564 17.457 7.836 1.00 0.17 C ATOM 436 CZ3 TRP A 29 14.703 16.019 8.186 1.00 0.31 C ATOM 437 CH2 TRP A 29 15.741 16.458 7.391 1.00 0.25 C ATOM 0 H TRP A 29 11.867 18.638 10.444 1.00 0.26 H new ATOM 0 HA TRP A 29 12.726 19.073 13.154 1.00 0.28 H new ATOM 0 HB2 TRP A 29 14.926 18.271 13.140 1.00 0.25 H new ATOM 0 HB3 TRP A 29 14.109 16.990 12.268 1.00 0.25 H new ATOM 0 HD1 TRP A 29 16.535 19.909 11.751 1.00 0.15 H new ATOM 0 HE1 TRP A 29 17.692 19.539 9.526 1.00 0.13 H new ATOM 0 HE3 TRP A 29 13.669 16.236 10.040 1.00 0.29 H new ATOM 0 HZ2 TRP A 29 17.381 17.800 7.219 1.00 0.17 H new ATOM 0 HZ3 TRP A 29 14.057 15.228 7.836 1.00 0.31 H new ATOM 0 HH2 TRP A 29 15.904 16.015 6.420 1.00 0.25 H new ATOM 448 N SER A 30 13.749 21.221 12.338 1.00 0.28 N ATOM 449 CA SER A 30 14.071 22.570 11.789 1.00 0.39 C ATOM 450 C SER A 30 15.579 22.807 11.748 1.00 0.22 C ATOM 451 O SER A 30 16.334 22.168 12.455 1.00 0.19 O ATOM 452 CB SER A 30 13.430 23.626 12.700 1.00 0.60 C ATOM 453 OG SER A 30 13.277 24.763 11.862 1.00 1.25 O ATOM 0 H SER A 30 13.798 21.138 13.353 1.00 0.28 H new ATOM 0 HA SER A 30 13.686 22.637 10.772 1.00 0.39 H new ATOM 0 HB2 SER A 30 12.470 23.286 13.089 1.00 0.60 H new ATOM 0 HB3 SER A 30 14.063 23.847 13.560 1.00 0.60 H new ATOM 0 HG SER A 30 12.867 25.493 12.372 1.00 1.25 H new ATOM 459 N ASP A 31 15.985 23.727 10.915 1.00 0.16 N ATOM 460 CA ASP A 31 17.438 24.027 10.805 1.00 0.20 C ATOM 461 C ASP A 31 17.660 25.490 10.410 1.00 0.21 C ATOM 462 O ASP A 31 17.040 26.376 10.965 1.00 0.37 O ATOM 463 CB ASP A 31 18.039 23.107 9.733 1.00 0.34 C ATOM 464 CG ASP A 31 19.527 22.899 10.022 1.00 0.61 C ATOM 465 OD1 ASP A 31 20.143 23.874 10.421 1.00 0.45 O ATOM 466 OD2 ASP A 31 19.963 21.775 9.834 1.00 1.06 O ATOM 0 H ASP A 31 15.377 24.279 10.311 1.00 0.16 H new ATOM 0 HA ASP A 31 17.919 23.858 11.769 1.00 0.20 H new ATOM 0 HB2 ASP A 31 17.520 22.148 9.728 1.00 0.34 H new ATOM 0 HB3 ASP A 31 17.907 23.547 8.744 1.00 0.34 H new ATOM 471 N PHE A 32 18.535 25.724 9.466 1.00 0.17 N ATOM 472 CA PHE A 32 18.780 27.130 9.054 1.00 0.20 C ATOM 473 C PHE A 32 17.763 27.591 8.009 1.00 0.17 C ATOM 474 O PHE A 32 17.531 28.774 7.856 1.00 0.33 O ATOM 475 CB PHE A 32 20.209 27.250 8.502 1.00 0.25 C ATOM 476 CG PHE A 32 20.266 26.868 7.022 1.00 0.24 C ATOM 477 CD1 PHE A 32 20.273 25.538 6.637 1.00 0.59 C ATOM 478 CD2 PHE A 32 20.399 27.848 6.055 1.00 0.58 C ATOM 479 CE1 PHE A 32 20.422 25.198 5.306 1.00 1.00 C ATOM 480 CE2 PHE A 32 20.545 27.505 4.726 1.00 0.97 C ATOM 481 CZ PHE A 32 20.557 26.181 4.353 1.00 1.15 C ATOM 0 H PHE A 32 19.079 25.015 8.974 1.00 0.17 H new ATOM 0 HA PHE A 32 18.666 27.775 9.925 1.00 0.20 H new ATOM 0 HB2 PHE A 32 20.566 28.272 8.630 1.00 0.25 H new ATOM 0 HB3 PHE A 32 20.877 26.605 9.072 1.00 0.25 H new ATOM 0 HD1 PHE A 32 20.161 24.763 7.381 1.00 0.59 H new ATOM 0 HD2 PHE A 32 20.389 28.889 6.342 1.00 0.58 H new ATOM 0 HE1 PHE A 32 20.433 24.158 5.013 1.00 1.00 H new ATOM 0 HE2 PHE A 32 20.650 28.277 3.978 1.00 0.97 H new ATOM 0 HZ PHE A 32 20.672 25.913 3.313 1.00 1.15 H new ATOM 491 N ARG A 33 17.171 26.659 7.308 1.00 0.37 N ATOM 492 CA ARG A 33 16.167 27.059 6.283 1.00 0.41 C ATOM 493 C ARG A 33 14.821 27.259 6.959 1.00 0.43 C ATOM 494 O ARG A 33 13.994 28.028 6.513 1.00 0.40 O ATOM 495 CB ARG A 33 16.000 25.931 5.255 1.00 0.41 C ATOM 496 CG ARG A 33 17.370 25.476 4.760 1.00 1.49 C ATOM 497 CD ARG A 33 17.195 24.535 3.559 1.00 1.33 C ATOM 498 NE ARG A 33 16.348 25.200 2.525 1.00 1.47 N ATOM 499 CZ ARG A 33 16.190 24.634 1.357 1.00 1.58 C ATOM 500 NH1 ARG A 33 15.673 23.436 1.295 1.00 2.15 N ATOM 501 NH2 ARG A 33 16.556 25.287 0.287 1.00 1.22 N ATOM 0 H ARG A 33 17.336 25.657 7.399 1.00 0.37 H new ATOM 0 HA ARG A 33 16.504 27.974 5.796 1.00 0.41 H new ATOM 0 HB2 ARG A 33 15.469 25.092 5.705 1.00 0.41 H new ATOM 0 HB3 ARG A 33 15.397 26.278 4.416 1.00 0.41 H new ATOM 0 HG2 ARG A 33 17.970 26.340 4.474 1.00 1.49 H new ATOM 0 HG3 ARG A 33 17.906 24.966 5.560 1.00 1.49 H new ATOM 0 HD2 ARG A 33 18.168 24.280 3.139 1.00 1.33 H new ATOM 0 HD3 ARG A 33 16.731 23.602 3.879 1.00 1.33 H new ATOM 0 HE ARG A 33 15.895 26.091 2.729 1.00 1.47 H new ATOM 0 HH11 ARG A 33 15.398 22.954 2.151 1.00 2.15 H new ATOM 0 HH12 ARG A 33 15.544 22.982 0.391 1.00 2.15 H new ATOM 0 HH21 ARG A 33 16.957 26.221 0.372 1.00 1.22 H new ATOM 0 HH22 ARG A 33 16.441 24.863 -0.634 1.00 1.22 H new ATOM 515 N GLY A 34 14.647 26.547 8.036 1.00 0.50 N ATOM 516 CA GLY A 34 13.378 26.636 8.804 1.00 0.53 C ATOM 517 C GLY A 34 12.853 25.220 9.050 1.00 0.72 C ATOM 518 O GLY A 34 13.615 24.273 9.065 1.00 1.82 O ATOM 0 H GLY A 34 15.337 25.901 8.420 1.00 0.50 H new ATOM 0 HA2 GLY A 34 13.545 27.147 9.752 1.00 0.53 H new ATOM 0 HA3 GLY A 34 12.642 27.221 8.252 1.00 0.53 H new ATOM 522 N THR A 35 11.571 25.094 9.231 1.00 0.36 N ATOM 523 CA THR A 35 11.004 23.741 9.474 1.00 0.25 C ATOM 524 C THR A 35 11.263 22.819 8.276 1.00 0.19 C ATOM 525 O THR A 35 10.691 23.001 7.217 1.00 0.25 O ATOM 526 CB THR A 35 9.493 23.892 9.675 1.00 0.25 C ATOM 527 OG1 THR A 35 9.352 24.772 10.777 1.00 0.48 O ATOM 528 CG2 THR A 35 8.855 22.579 10.150 1.00 0.22 C ATOM 0 H THR A 35 10.897 25.860 9.222 1.00 0.36 H new ATOM 0 HA THR A 35 11.475 23.301 10.353 1.00 0.25 H new ATOM 0 HB THR A 35 9.033 24.217 8.742 1.00 0.25 H new ATOM 0 HG1 THR A 35 8.400 24.916 10.961 1.00 0.48 H new ATOM 0 HG21 THR A 35 7.783 22.723 10.282 1.00 0.22 H new ATOM 0 HG22 THR A 35 9.028 21.801 9.407 1.00 0.22 H new ATOM 0 HG23 THR A 35 9.301 22.280 11.099 1.00 0.22 H new ATOM 536 N ILE A 36 12.124 21.844 8.469 1.00 0.20 N ATOM 537 CA ILE A 36 12.439 20.895 7.359 1.00 0.15 C ATOM 538 C ILE A 36 11.682 19.584 7.584 1.00 0.09 C ATOM 539 O ILE A 36 11.621 19.091 8.694 1.00 0.25 O ATOM 540 CB ILE A 36 13.957 20.635 7.352 1.00 0.14 C ATOM 541 CG1 ILE A 36 14.633 21.607 6.386 1.00 0.20 C ATOM 542 CG2 ILE A 36 14.248 19.198 6.880 1.00 0.16 C ATOM 543 CD1 ILE A 36 16.154 21.528 6.552 1.00 0.19 C ATOM 0 H ILE A 36 12.618 21.668 9.344 1.00 0.20 H new ATOM 0 HA ILE A 36 12.136 21.317 6.401 1.00 0.15 H new ATOM 0 HB ILE A 36 14.340 20.774 8.363 1.00 0.14 H new ATOM 0 HG12 ILE A 36 14.357 21.365 5.360 1.00 0.20 H new ATOM 0 HG13 ILE A 36 14.289 22.623 6.578 1.00 0.20 H new ATOM 0 HG21 ILE A 36 15.324 19.026 6.879 1.00 0.16 H new ATOM 0 HG22 ILE A 36 13.768 18.489 7.555 1.00 0.16 H new ATOM 0 HG23 ILE A 36 13.858 19.060 5.872 1.00 0.16 H new ATOM 0 HD11 ILE A 36 16.632 22.223 5.861 1.00 0.19 H new ATOM 0 HD12 ILE A 36 16.422 21.791 7.575 1.00 0.19 H new ATOM 0 HD13 ILE A 36 16.491 20.514 6.338 1.00 0.19 H new ATOM 555 N ILE A 37 11.121 19.040 6.527 1.00 0.14 N ATOM 556 CA ILE A 37 10.364 17.761 6.680 1.00 0.21 C ATOM 557 C ILE A 37 10.619 16.786 5.541 1.00 0.22 C ATOM 558 O ILE A 37 10.213 17.020 4.425 1.00 0.36 O ATOM 559 CB ILE A 37 8.858 18.070 6.679 1.00 0.23 C ATOM 560 CG1 ILE A 37 8.424 18.557 8.063 1.00 0.26 C ATOM 561 CG2 ILE A 37 8.079 16.771 6.352 1.00 0.31 C ATOM 562 CD1 ILE A 37 7.368 19.650 7.894 1.00 0.24 C ATOM 0 H ILE A 37 11.155 19.421 5.582 1.00 0.14 H new ATOM 0 HA ILE A 37 10.698 17.306 7.612 1.00 0.21 H new ATOM 0 HB ILE A 37 8.651 18.841 5.937 1.00 0.23 H new ATOM 0 HG12 ILE A 37 8.019 17.729 8.645 1.00 0.26 H new ATOM 0 HG13 ILE A 37 9.282 18.943 8.613 1.00 0.26 H new ATOM 0 HG21 ILE A 37 7.009 16.979 6.349 1.00 0.31 H new ATOM 0 HG22 ILE A 37 8.380 16.403 5.371 1.00 0.31 H new ATOM 0 HG23 ILE A 37 8.299 16.015 7.106 1.00 0.31 H new ATOM 0 HD11 ILE A 37 7.051 20.005 8.875 1.00 0.24 H new ATOM 0 HD12 ILE A 37 7.791 20.480 7.327 1.00 0.24 H new ATOM 0 HD13 ILE A 37 6.508 19.246 7.359 1.00 0.24 H new ATOM 574 N GLU A 38 11.282 15.709 5.851 1.00 0.21 N ATOM 575 CA GLU A 38 11.566 14.700 4.805 1.00 0.21 C ATOM 576 C GLU A 38 10.540 13.590 4.976 1.00 0.23 C ATOM 577 O GLU A 38 9.961 13.452 6.035 1.00 0.26 O ATOM 578 CB GLU A 38 12.976 14.130 5.010 1.00 0.23 C ATOM 579 CG GLU A 38 13.872 14.516 3.834 1.00 0.15 C ATOM 580 CD GLU A 38 15.191 13.745 3.937 1.00 2.31 C ATOM 581 OE1 GLU A 38 15.113 12.587 4.307 1.00 2.44 O ATOM 582 OE2 GLU A 38 16.202 14.360 3.642 1.00 3.83 O ATOM 0 H GLU A 38 11.637 15.487 6.781 1.00 0.21 H new ATOM 0 HA GLU A 38 11.511 15.139 3.809 1.00 0.21 H new ATOM 0 HB2 GLU A 38 13.399 14.510 5.940 1.00 0.23 H new ATOM 0 HB3 GLU A 38 12.929 13.045 5.101 1.00 0.23 H new ATOM 0 HG2 GLU A 38 13.375 14.287 2.891 1.00 0.15 H new ATOM 0 HG3 GLU A 38 14.062 15.589 3.842 1.00 0.15 H new ATOM 589 N ARG A 39 10.316 12.818 3.963 1.00 0.22 N ATOM 590 CA ARG A 39 9.313 11.738 4.120 1.00 0.25 C ATOM 591 C ARG A 39 9.488 10.660 3.041 1.00 0.24 C ATOM 592 O ARG A 39 10.220 10.853 2.089 1.00 0.20 O ATOM 593 CB ARG A 39 7.935 12.395 3.972 1.00 0.29 C ATOM 594 CG ARG A 39 8.028 13.559 2.977 1.00 0.30 C ATOM 595 CD ARG A 39 6.615 14.033 2.633 1.00 0.43 C ATOM 596 NE ARG A 39 6.021 14.724 3.811 1.00 0.69 N ATOM 597 CZ ARG A 39 5.715 15.989 3.722 1.00 0.70 C ATOM 598 NH1 ARG A 39 6.513 16.784 3.071 1.00 0.68 N ATOM 599 NH2 ARG A 39 4.616 16.413 4.279 1.00 1.10 N ATOM 0 H ARG A 39 10.770 12.881 3.052 1.00 0.22 H new ATOM 0 HA ARG A 39 9.428 11.251 5.089 1.00 0.25 H new ATOM 0 HB2 ARG A 39 7.206 11.663 3.624 1.00 0.29 H new ATOM 0 HB3 ARG A 39 7.587 12.756 4.940 1.00 0.29 H new ATOM 0 HG2 ARG A 39 8.605 14.377 3.407 1.00 0.30 H new ATOM 0 HG3 ARG A 39 8.549 13.242 2.074 1.00 0.30 H new ATOM 0 HD2 ARG A 39 6.645 14.709 1.779 1.00 0.43 H new ATOM 0 HD3 ARG A 39 5.995 13.184 2.346 1.00 0.43 H new ATOM 0 HE ARG A 39 5.855 14.213 4.678 1.00 0.69 H new ATOM 0 HH11 ARG A 39 7.361 16.415 2.641 1.00 0.68 H new ATOM 0 HH12 ARG A 39 6.290 17.776 2.991 1.00 0.68 H new ATOM 0 HH21 ARG A 39 4.010 15.759 4.775 1.00 1.10 H new ATOM 0 HH22 ARG A 39 4.361 17.399 4.219 1.00 1.10 H new ATOM 613 N GLY A 40 8.815 9.547 3.203 1.00 0.28 N ATOM 614 CA GLY A 40 8.948 8.457 2.175 1.00 0.27 C ATOM 615 C GLY A 40 8.691 7.069 2.784 1.00 0.31 C ATOM 616 O GLY A 40 8.420 6.946 3.963 1.00 0.33 O ATOM 0 H GLY A 40 8.191 9.344 3.984 1.00 0.28 H new ATOM 0 HA2 GLY A 40 8.243 8.634 1.363 1.00 0.27 H new ATOM 0 HA3 GLY A 40 9.948 8.485 1.742 1.00 0.27 H new ATOM 620 N CYS A 41 8.777 6.046 1.960 1.00 0.40 N ATOM 621 CA CYS A 41 8.539 4.663 2.477 1.00 0.55 C ATOM 622 C CYS A 41 9.778 4.107 3.172 1.00 0.57 C ATOM 623 O CYS A 41 10.874 4.217 2.659 1.00 0.58 O ATOM 624 CB CYS A 41 8.199 3.728 1.309 1.00 0.55 C ATOM 625 SG CYS A 41 7.757 2.020 1.731 1.00 0.87 S ATOM 0 H CYS A 41 8.999 6.111 0.966 1.00 0.40 H new ATOM 0 HA CYS A 41 7.717 4.717 3.191 1.00 0.55 H new ATOM 0 HB2 CYS A 41 7.370 4.166 0.753 1.00 0.55 H new ATOM 0 HB3 CYS A 41 9.055 3.701 0.635 1.00 0.55 H new ATOM 630 N GLY A 42 9.572 3.513 4.324 1.00 0.86 N ATOM 631 CA GLY A 42 10.726 2.936 5.079 1.00 1.16 C ATOM 632 C GLY A 42 10.808 3.512 6.499 1.00 1.86 C ATOM 633 O GLY A 42 9.816 3.883 7.090 1.00 4.07 O ATOM 0 H GLY A 42 8.661 3.404 4.770 1.00 0.86 H new ATOM 0 HA2 GLY A 42 10.625 1.852 5.129 1.00 1.16 H new ATOM 0 HA3 GLY A 42 11.653 3.145 4.545 1.00 1.16 H new ATOM 637 N CYS A 43 12.008 3.533 7.006 1.00 0.37 N ATOM 638 CA CYS A 43 12.272 4.064 8.376 1.00 0.61 C ATOM 639 C CYS A 43 13.789 4.111 8.617 1.00 0.84 C ATOM 640 O CYS A 43 14.324 3.340 9.389 1.00 1.09 O ATOM 641 CB CYS A 43 11.635 3.111 9.400 1.00 0.74 C ATOM 642 SG CYS A 43 11.387 3.739 11.082 1.00 1.90 S ATOM 0 H CYS A 43 12.838 3.197 6.518 1.00 0.37 H new ATOM 0 HA CYS A 43 11.853 5.065 8.476 1.00 0.61 H new ATOM 0 HB2 CYS A 43 10.666 2.798 9.011 1.00 0.74 H new ATOM 0 HB3 CYS A 43 12.257 2.218 9.462 1.00 0.74 H new ATOM 647 N PRO A 44 14.453 5.030 7.942 1.00 0.82 N ATOM 648 CA PRO A 44 15.918 5.196 8.061 1.00 0.95 C ATOM 649 C PRO A 44 16.369 5.761 9.413 1.00 0.84 C ATOM 650 O PRO A 44 15.568 6.058 10.278 1.00 0.71 O ATOM 651 CB PRO A 44 16.278 6.211 6.961 1.00 0.96 C ATOM 652 CG PRO A 44 14.958 6.718 6.329 1.00 0.92 C ATOM 653 CD PRO A 44 13.802 5.970 7.004 1.00 0.82 C ATOM 0 HA PRO A 44 16.408 4.226 7.969 1.00 0.95 H new ATOM 0 HB2 PRO A 44 16.844 7.043 7.380 1.00 0.96 H new ATOM 0 HB3 PRO A 44 16.909 5.745 6.204 1.00 0.96 H new ATOM 0 HG2 PRO A 44 14.853 7.793 6.472 1.00 0.92 H new ATOM 0 HG3 PRO A 44 14.954 6.538 5.254 1.00 0.92 H new ATOM 0 HD2 PRO A 44 13.140 6.658 7.530 1.00 0.82 H new ATOM 0 HD3 PRO A 44 13.194 5.439 6.272 1.00 0.82 H new ATOM 661 N THR A 45 17.668 5.889 9.550 1.00 0.95 N ATOM 662 CA THR A 45 18.243 6.426 10.812 1.00 0.88 C ATOM 663 C THR A 45 18.327 7.954 10.736 1.00 0.63 C ATOM 664 O THR A 45 18.142 8.527 9.682 1.00 0.69 O ATOM 665 CB THR A 45 19.669 5.863 10.962 1.00 1.04 C ATOM 666 OG1 THR A 45 19.882 5.075 9.805 1.00 1.06 O ATOM 667 CG2 THR A 45 19.778 4.867 12.131 1.00 1.11 C ATOM 0 H THR A 45 18.353 5.642 8.835 1.00 0.95 H new ATOM 0 HA THR A 45 17.616 6.140 11.657 1.00 0.88 H new ATOM 0 HB THR A 45 20.363 6.689 11.115 1.00 1.04 H new ATOM 0 HG1 THR A 45 20.238 5.638 9.086 1.00 1.06 H new ATOM 0 HG21 THR A 45 20.801 4.496 12.199 1.00 1.11 H new ATOM 0 HG22 THR A 45 19.511 5.368 13.062 1.00 1.11 H new ATOM 0 HG23 THR A 45 19.099 4.031 11.961 1.00 1.11 H new ATOM 675 N VAL A 46 18.606 8.585 11.848 1.00 0.46 N ATOM 676 CA VAL A 46 18.699 10.071 11.835 1.00 0.20 C ATOM 677 C VAL A 46 19.759 10.574 12.811 1.00 0.33 C ATOM 678 O VAL A 46 20.397 9.802 13.498 1.00 0.50 O ATOM 679 CB VAL A 46 17.343 10.642 12.258 1.00 0.24 C ATOM 680 CG1 VAL A 46 16.249 10.080 11.346 1.00 0.22 C ATOM 681 CG2 VAL A 46 17.054 10.232 13.704 1.00 0.47 C ATOM 0 H VAL A 46 18.771 8.141 12.751 1.00 0.46 H new ATOM 0 HA VAL A 46 18.975 10.392 10.830 1.00 0.20 H new ATOM 0 HB VAL A 46 17.362 11.729 12.179 1.00 0.24 H new ATOM 0 HG11 VAL A 46 15.282 10.485 11.645 1.00 0.22 H new ATOM 0 HG12 VAL A 46 16.456 10.361 10.313 1.00 0.22 H new ATOM 0 HG13 VAL A 46 16.229 8.993 11.429 1.00 0.22 H new ATOM 0 HG21 VAL A 46 16.089 10.636 14.011 1.00 0.47 H new ATOM 0 HG22 VAL A 46 17.032 9.145 13.776 1.00 0.47 H new ATOM 0 HG23 VAL A 46 17.835 10.623 14.356 1.00 0.47 H new ATOM 691 N LYS A 47 19.921 11.868 12.848 1.00 0.44 N ATOM 692 CA LYS A 47 20.927 12.460 13.769 1.00 0.67 C ATOM 693 C LYS A 47 20.242 12.847 15.089 1.00 0.60 C ATOM 694 O LYS A 47 19.076 13.196 15.091 1.00 0.46 O ATOM 695 CB LYS A 47 21.496 13.733 13.107 1.00 0.84 C ATOM 696 CG LYS A 47 21.975 13.417 11.685 1.00 1.44 C ATOM 697 CD LYS A 47 22.185 14.731 10.928 1.00 1.90 C ATOM 698 CE LYS A 47 23.347 14.567 9.948 1.00 2.60 C ATOM 699 NZ LYS A 47 24.645 14.810 10.639 1.00 2.54 N ATOM 0 H LYS A 47 19.401 12.538 12.281 1.00 0.44 H new ATOM 0 HA LYS A 47 21.723 11.743 13.969 1.00 0.67 H new ATOM 0 HB2 LYS A 47 20.732 14.510 13.078 1.00 0.84 H new ATOM 0 HB3 LYS A 47 22.324 14.122 13.700 1.00 0.84 H new ATOM 0 HG2 LYS A 47 22.904 12.849 11.718 1.00 1.44 H new ATOM 0 HG3 LYS A 47 21.241 12.798 11.169 1.00 1.44 H new ATOM 0 HD2 LYS A 47 21.277 15.004 10.391 1.00 1.90 H new ATOM 0 HD3 LYS A 47 22.396 15.539 11.629 1.00 1.90 H new ATOM 0 HE2 LYS A 47 23.335 13.563 9.524 1.00 2.60 H new ATOM 0 HE3 LYS A 47 23.233 15.264 9.118 1.00 2.60 H new ATOM 0 HZ1 LYS A 47 25.426 14.695 9.962 1.00 2.54 H new ATOM 0 HZ2 LYS A 47 24.659 15.777 11.022 1.00 2.54 H new ATOM 0 HZ3 LYS A 47 24.758 14.128 11.416 1.00 2.54 H new ATOM 713 N PRO A 48 20.963 12.798 16.195 1.00 0.73 N ATOM 714 CA PRO A 48 20.376 13.153 17.497 1.00 0.69 C ATOM 715 C PRO A 48 19.651 14.497 17.449 1.00 0.57 C ATOM 716 O PRO A 48 20.232 15.503 17.093 1.00 0.76 O ATOM 717 CB PRO A 48 21.575 13.242 18.457 1.00 0.93 C ATOM 718 CG PRO A 48 22.841 12.817 17.672 1.00 1.12 C ATOM 719 CD PRO A 48 22.398 12.436 16.252 1.00 0.96 C ATOM 0 HA PRO A 48 19.633 12.418 17.806 1.00 0.69 H new ATOM 0 HB2 PRO A 48 21.685 14.257 18.838 1.00 0.93 H new ATOM 0 HB3 PRO A 48 21.424 12.592 19.319 1.00 0.93 H new ATOM 0 HG2 PRO A 48 23.565 13.631 17.642 1.00 1.12 H new ATOM 0 HG3 PRO A 48 23.330 11.974 18.160 1.00 1.12 H new ATOM 0 HD2 PRO A 48 22.973 12.976 15.500 1.00 0.96 H new ATOM 0 HD3 PRO A 48 22.546 11.373 16.063 1.00 0.96 H new ATOM 727 N GLY A 49 18.391 14.477 17.808 1.00 0.32 N ATOM 728 CA GLY A 49 17.591 15.738 17.798 1.00 0.26 C ATOM 729 C GLY A 49 16.428 15.641 16.804 1.00 0.21 C ATOM 730 O GLY A 49 15.296 15.921 17.147 1.00 0.46 O ATOM 0 H GLY A 49 17.884 13.644 18.107 1.00 0.32 H new ATOM 0 HA2 GLY A 49 17.204 15.936 18.798 1.00 0.26 H new ATOM 0 HA3 GLY A 49 18.233 16.578 17.532 1.00 0.26 H new ATOM 734 N ILE A 50 16.729 15.246 15.598 1.00 0.41 N ATOM 735 CA ILE A 50 15.654 15.126 14.574 1.00 0.33 C ATOM 736 C ILE A 50 14.536 14.205 15.074 1.00 0.38 C ATOM 737 O ILE A 50 14.795 13.229 15.751 1.00 0.44 O ATOM 738 CB ILE A 50 16.293 14.551 13.303 1.00 0.25 C ATOM 739 CG1 ILE A 50 17.495 15.415 12.915 1.00 0.34 C ATOM 740 CG2 ILE A 50 15.277 14.600 12.154 1.00 0.25 C ATOM 741 CD1 ILE A 50 18.042 14.972 11.551 1.00 0.39 C ATOM 0 H ILE A 50 17.667 15.003 15.279 1.00 0.41 H new ATOM 0 HA ILE A 50 15.209 16.100 14.372 1.00 0.33 H new ATOM 0 HB ILE A 50 16.603 13.522 13.487 1.00 0.25 H new ATOM 0 HG12 ILE A 50 17.201 16.464 12.875 1.00 0.34 H new ATOM 0 HG13 ILE A 50 18.274 15.331 13.673 1.00 0.34 H new ATOM 0 HG21 ILE A 50 15.730 14.192 11.250 1.00 0.25 H new ATOM 0 HG22 ILE A 50 14.400 14.010 12.419 1.00 0.25 H new ATOM 0 HG23 ILE A 50 14.979 15.633 11.976 1.00 0.25 H new ATOM 0 HD11 ILE A 50 18.897 15.592 11.283 1.00 0.39 H new ATOM 0 HD12 ILE A 50 18.353 13.929 11.605 1.00 0.39 H new ATOM 0 HD13 ILE A 50 17.264 15.080 10.795 1.00 0.39 H new ATOM 753 N LYS A 51 13.312 14.537 14.731 1.00 0.41 N ATOM 754 CA LYS A 51 12.168 13.694 15.179 1.00 0.53 C ATOM 755 C LYS A 51 11.728 12.752 14.064 1.00 0.53 C ATOM 756 O LYS A 51 11.289 13.192 13.020 1.00 0.84 O ATOM 757 CB LYS A 51 10.995 14.617 15.539 1.00 0.58 C ATOM 758 CG LYS A 51 11.346 15.408 16.803 1.00 0.78 C ATOM 759 CD LYS A 51 10.237 16.424 17.089 1.00 0.75 C ATOM 760 CE LYS A 51 10.056 16.558 18.605 1.00 0.67 C ATOM 761 NZ LYS A 51 11.377 16.627 19.289 1.00 0.31 N ATOM 0 H LYS A 51 13.062 15.348 14.165 1.00 0.41 H new ATOM 0 HA LYS A 51 12.476 13.101 16.040 1.00 0.53 H new ATOM 0 HB2 LYS A 51 10.787 15.299 14.715 1.00 0.58 H new ATOM 0 HB3 LYS A 51 10.091 14.030 15.702 1.00 0.58 H new ATOM 0 HG2 LYS A 51 11.461 14.731 17.649 1.00 0.78 H new ATOM 0 HG3 LYS A 51 12.299 15.920 16.672 1.00 0.78 H new ATOM 0 HD2 LYS A 51 10.492 17.391 16.654 1.00 0.75 H new ATOM 0 HD3 LYS A 51 9.304 16.102 16.626 1.00 0.75 H new ATOM 0 HE2 LYS A 51 9.478 17.454 18.829 1.00 0.67 H new ATOM 0 HE3 LYS A 51 9.488 15.709 18.985 1.00 0.67 H new ATOM 0 HZ1 LYS A 51 11.279 17.153 20.181 1.00 0.31 H new ATOM 0 HZ2 LYS A 51 11.715 15.664 19.490 1.00 0.31 H new ATOM 0 HZ3 LYS A 51 12.061 17.112 18.674 1.00 0.31 H new ATOM 775 N LEU A 52 11.847 11.473 14.313 1.00 0.47 N ATOM 776 CA LEU A 52 11.445 10.474 13.284 1.00 0.46 C ATOM 777 C LEU A 52 10.178 9.725 13.693 1.00 0.48 C ATOM 778 O LEU A 52 10.166 9.008 14.672 1.00 0.77 O ATOM 779 CB LEU A 52 12.598 9.466 13.147 1.00 0.54 C ATOM 780 CG LEU A 52 12.185 8.291 12.246 1.00 0.72 C ATOM 781 CD1 LEU A 52 11.696 8.821 10.894 1.00 0.69 C ATOM 782 CD2 LEU A 52 13.400 7.391 12.011 1.00 0.75 C ATOM 0 H LEU A 52 12.205 11.080 15.184 1.00 0.47 H new ATOM 0 HA LEU A 52 11.239 10.987 12.345 1.00 0.46 H new ATOM 0 HB2 LEU A 52 13.474 9.962 12.729 1.00 0.54 H new ATOM 0 HB3 LEU A 52 12.882 9.094 14.131 1.00 0.54 H new ATOM 0 HG LEU A 52 11.386 7.730 12.730 1.00 0.72 H new ATOM 0 HD11 LEU A 52 11.405 7.984 10.259 1.00 0.69 H new ATOM 0 HD12 LEU A 52 10.838 9.475 11.048 1.00 0.69 H new ATOM 0 HD13 LEU A 52 12.497 9.381 10.411 1.00 0.69 H new ATOM 0 HD21 LEU A 52 13.115 6.555 11.373 1.00 0.75 H new ATOM 0 HD22 LEU A 52 14.190 7.965 11.526 1.00 0.75 H new ATOM 0 HD23 LEU A 52 13.762 7.011 12.967 1.00 0.75 H new ATOM 794 N SER A 53 9.136 9.912 12.924 1.00 0.28 N ATOM 795 CA SER A 53 7.848 9.226 13.226 1.00 0.28 C ATOM 796 C SER A 53 7.588 8.163 12.162 1.00 0.33 C ATOM 797 O SER A 53 7.311 8.491 11.024 1.00 0.45 O ATOM 798 CB SER A 53 6.721 10.268 13.170 1.00 0.38 C ATOM 799 OG SER A 53 7.404 11.509 13.075 1.00 1.18 O ATOM 0 H SER A 53 9.124 10.512 12.099 1.00 0.28 H new ATOM 0 HA SER A 53 7.890 8.761 14.211 1.00 0.28 H new ATOM 0 HB2 SER A 53 6.069 10.105 12.312 1.00 0.38 H new ATOM 0 HB3 SER A 53 6.093 10.225 14.060 1.00 0.38 H new ATOM 0 HG SER A 53 6.752 12.239 13.032 1.00 1.18 H new ATOM 805 N CYS A 54 7.679 6.910 12.546 1.00 0.27 N ATOM 806 CA CYS A 54 7.443 5.820 11.555 1.00 0.34 C ATOM 807 C CYS A 54 6.161 5.037 11.820 1.00 0.38 C ATOM 808 O CYS A 54 5.868 4.657 12.936 1.00 0.41 O ATOM 809 CB CYS A 54 8.621 4.840 11.627 1.00 0.48 C ATOM 810 SG CYS A 54 10.179 5.343 10.851 1.00 0.49 S ATOM 0 H CYS A 54 7.904 6.602 13.492 1.00 0.27 H new ATOM 0 HA CYS A 54 7.348 6.287 10.575 1.00 0.34 H new ATOM 0 HB2 CYS A 54 8.821 4.632 12.678 1.00 0.48 H new ATOM 0 HB3 CYS A 54 8.306 3.902 11.171 1.00 0.48 H new ATOM 815 N CYS A 55 5.428 4.815 10.761 1.00 0.43 N ATOM 816 CA CYS A 55 4.153 4.059 10.868 1.00 0.55 C ATOM 817 C CYS A 55 4.090 3.023 9.748 1.00 0.79 C ATOM 818 O CYS A 55 4.492 3.292 8.632 1.00 1.02 O ATOM 819 CB CYS A 55 2.959 5.017 10.708 1.00 0.56 C ATOM 820 SG CYS A 55 3.277 6.799 10.720 1.00 0.32 S ATOM 0 H CYS A 55 5.663 5.129 9.820 1.00 0.43 H new ATOM 0 HA CYS A 55 4.109 3.574 11.843 1.00 0.55 H new ATOM 0 HB2 CYS A 55 2.463 4.775 9.768 1.00 0.56 H new ATOM 0 HB3 CYS A 55 2.251 4.801 11.508 1.00 0.56 H new ATOM 825 N GLU A 56 3.602 1.858 10.064 1.00 0.77 N ATOM 826 CA GLU A 56 3.512 0.802 9.021 1.00 1.00 C ATOM 827 C GLU A 56 2.145 0.816 8.356 1.00 1.09 C ATOM 828 O GLU A 56 1.577 -0.218 8.063 1.00 1.31 O ATOM 829 CB GLU A 56 3.735 -0.549 9.698 1.00 1.24 C ATOM 830 CG GLU A 56 5.034 -0.462 10.490 1.00 1.26 C ATOM 831 CD GLU A 56 5.466 -1.867 10.913 1.00 1.58 C ATOM 832 OE1 GLU A 56 4.661 -2.762 10.719 1.00 1.97 O ATOM 833 OE2 GLU A 56 6.577 -1.966 11.410 1.00 1.53 O ATOM 0 H GLU A 56 3.265 1.593 10.989 1.00 0.77 H new ATOM 0 HA GLU A 56 4.264 0.981 8.253 1.00 1.00 H new ATOM 0 HB2 GLU A 56 2.901 -0.789 10.357 1.00 1.24 H new ATOM 0 HB3 GLU A 56 3.793 -1.344 8.955 1.00 1.24 H new ATOM 0 HG2 GLU A 56 5.812 0.003 9.884 1.00 1.26 H new ATOM 0 HG3 GLU A 56 4.896 0.168 11.369 1.00 1.26 H new ATOM 840 N SER A 57 1.649 2.003 8.141 1.00 0.97 N ATOM 841 CA SER A 57 0.319 2.151 7.496 1.00 1.13 C ATOM 842 C SER A 57 0.433 2.997 6.232 1.00 1.07 C ATOM 843 O SER A 57 1.510 3.418 5.862 1.00 1.75 O ATOM 844 CB SER A 57 -0.612 2.860 8.481 1.00 1.16 C ATOM 845 OG SER A 57 -1.803 2.089 8.449 1.00 1.58 O ATOM 0 H SER A 57 2.111 2.879 8.386 1.00 0.97 H new ATOM 0 HA SER A 57 -0.068 1.168 7.229 1.00 1.13 H new ATOM 0 HB2 SER A 57 -0.184 2.890 9.483 1.00 1.16 H new ATOM 0 HB3 SER A 57 -0.797 3.892 8.182 1.00 1.16 H new ATOM 0 HG SER A 57 -2.461 2.478 9.062 1.00 1.58 H new ATOM 851 N GLU A 58 -0.674 3.227 5.590 1.00 0.33 N ATOM 852 CA GLU A 58 -0.629 4.042 4.353 1.00 0.26 C ATOM 853 C GLU A 58 -0.683 5.533 4.688 1.00 0.28 C ATOM 854 O GLU A 58 -1.182 5.911 5.729 1.00 0.32 O ATOM 855 CB GLU A 58 -1.840 3.669 3.485 1.00 0.31 C ATOM 856 CG GLU A 58 -3.122 3.781 4.318 1.00 0.34 C ATOM 857 CD GLU A 58 -4.338 3.608 3.404 1.00 0.73 C ATOM 858 OE1 GLU A 58 -4.180 2.903 2.421 1.00 1.01 O ATOM 859 OE2 GLU A 58 -5.357 4.188 3.742 1.00 0.75 O ATOM 0 H GLU A 58 -1.597 2.890 5.865 1.00 0.33 H new ATOM 0 HA GLU A 58 0.301 3.843 3.821 1.00 0.26 H new ATOM 0 HB2 GLU A 58 -1.897 4.329 2.620 1.00 0.31 H new ATOM 0 HB3 GLU A 58 -1.729 2.654 3.104 1.00 0.31 H new ATOM 0 HG2 GLU A 58 -3.129 3.021 5.099 1.00 0.34 H new ATOM 0 HG3 GLU A 58 -3.162 4.750 4.816 1.00 0.34 H new ATOM 866 N VAL A 59 -0.147 6.337 3.798 1.00 0.25 N ATOM 867 CA VAL A 59 -0.137 7.819 4.006 1.00 0.28 C ATOM 868 C VAL A 59 -0.064 8.196 5.490 1.00 0.30 C ATOM 869 O VAL A 59 -1.077 8.307 6.150 1.00 0.43 O ATOM 870 CB VAL A 59 -1.430 8.422 3.403 1.00 0.35 C ATOM 871 CG1 VAL A 59 -1.257 8.667 1.892 1.00 0.30 C ATOM 872 CG2 VAL A 59 -2.607 7.464 3.611 1.00 0.38 C ATOM 0 H VAL A 59 0.287 6.025 2.929 1.00 0.25 H new ATOM 0 HA VAL A 59 0.751 8.216 3.514 1.00 0.28 H new ATOM 0 HB VAL A 59 -1.628 9.368 3.907 1.00 0.35 H new ATOM 0 HG11 VAL A 59 -2.175 9.091 1.485 1.00 0.30 H new ATOM 0 HG12 VAL A 59 -0.433 9.361 1.728 1.00 0.30 H new ATOM 0 HG13 VAL A 59 -1.041 7.723 1.393 1.00 0.30 H new ATOM 0 HG21 VAL A 59 -3.510 7.899 3.183 1.00 0.38 H new ATOM 0 HG22 VAL A 59 -2.394 6.514 3.121 1.00 0.38 H new ATOM 0 HG23 VAL A 59 -2.756 7.296 4.678 1.00 0.38 H new ATOM 882 N CYS A 60 1.135 8.388 5.983 1.00 0.18 N ATOM 883 CA CYS A 60 1.287 8.759 7.422 1.00 0.22 C ATOM 884 C CYS A 60 2.436 9.756 7.612 1.00 0.12 C ATOM 885 O CYS A 60 2.888 9.958 8.722 1.00 0.09 O ATOM 886 CB CYS A 60 1.629 7.497 8.240 1.00 0.30 C ATOM 887 SG CYS A 60 3.356 7.308 8.767 1.00 0.38 S ATOM 0 H CYS A 60 2.005 8.305 5.457 1.00 0.18 H new ATOM 0 HA CYS A 60 0.351 9.207 7.755 1.00 0.22 H new ATOM 0 HB2 CYS A 60 0.999 7.487 9.130 1.00 0.30 H new ATOM 0 HB3 CYS A 60 1.357 6.624 7.647 1.00 0.30 H new ATOM 892 N ASN A 61 2.885 10.368 6.533 1.00 0.07 N ATOM 893 CA ASN A 61 4.011 11.349 6.663 1.00 0.04 C ATOM 894 C ASN A 61 3.680 12.710 6.080 1.00 0.40 C ATOM 895 O ASN A 61 4.516 13.587 6.044 1.00 1.76 O ATOM 896 CB ASN A 61 5.240 10.824 5.916 1.00 0.38 C ATOM 897 CG ASN A 61 4.981 9.442 5.315 1.00 0.45 C ATOM 898 OD1 ASN A 61 4.312 8.606 5.887 1.00 1.06 O ATOM 899 ND2 ASN A 61 5.523 9.162 4.164 1.00 0.71 N ATOM 0 H ASN A 61 2.526 10.232 5.588 1.00 0.07 H new ATOM 0 HA ASN A 61 4.197 11.461 7.731 1.00 0.04 H new ATOM 0 HB2 ASN A 61 5.511 11.522 5.124 1.00 0.38 H new ATOM 0 HB3 ASN A 61 6.088 10.772 6.599 1.00 0.38 H new ATOM 0 HD21 ASN A 61 5.385 8.242 3.745 1.00 0.71 H new ATOM 0 HD22 ASN A 61 6.086 9.863 3.681 1.00 0.71 H new ATOM 906 N ASN A 62 2.486 12.867 5.641 1.00 1.34 N ATOM 907 CA ASN A 62 2.111 14.183 5.059 1.00 1.34 C ATOM 908 C ASN A 62 2.477 15.316 6.019 1.00 1.94 C ATOM 909 O ASN A 62 2.873 14.981 7.124 1.00 2.76 O ATOM 910 CB ASN A 62 0.595 14.215 4.825 1.00 2.21 C ATOM 911 CG ASN A 62 -0.098 13.272 5.813 1.00 1.55 C ATOM 912 OD1 ASN A 62 0.223 13.333 7.077 1.00 2.55 O flip ATOM 913 ND2 ASN A 62 -0.940 12.476 5.443 1.00 0.58 N flip ATOM 914 OXT ASN A 62 2.342 16.452 5.595 1.00 1.84 O ATOM 0 H ASN A 62 1.752 12.159 5.653 1.00 1.34 H new ATOM 0 HA ASN A 62 2.649 14.317 4.120 1.00 1.34 H new ATOM 0 HB2 ASN A 62 0.219 15.230 4.951 1.00 2.21 H new ATOM 0 HB3 ASN A 62 0.369 13.916 3.802 1.00 2.21 H new ATOM 0 HD21 ASN A 62 -1.194 12.424 4.457 1.00 0.58 H new ATOM 0 HD22 ASN A 62 -1.392 11.860 6.119 1.00 0.58 H new TER 921 ASN A 62