USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 606 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 61 GLN : amide:sc= -0.204 K(o=0.39,f=-4.8!) USER MOD Set 1.2: A 69 TYR OH : rot 180:sc= 0.592 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -4.53! C(o=-4.5!,f=-16!) USER MOD Single : A 6 TYR OH : rot 170:sc= 0.727 USER MOD Single : A 7 TYR OH : rot -100:sc= 1.27 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0484) USER MOD Single : A 30 MET CE :methyl 169:sc= -0.0101 (180deg=-0.178) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 70:sc= -0.216 USER MOD Single : A 33 HIS : no HE2:sc= 0.00647 X(o=0.0065,f=-0.16) USER MOD Single : A 37 ASN : amide:sc= 0.215 K(o=0.21,f=-2.4) USER MOD Single : A 38 GLN : amide:sc= -0.206 X(o=-0.21,f=-0.36) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 164:sc= 0.833 (180deg=0.366) USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 1.15 (180deg=0.975) USER MOD Single : A 51 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0491) USER MOD Single : A 54 TYR OH : rot 30:sc= -0.124 USER MOD Single : A 58 THR OG1 : rot -67:sc= 0.939 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.0462 X(o=-0.046,f=-0.011) USER MOD Single : A 71 HIS : no HE2:sc= 0.302 K(o=0.3,f=-1.6) USER MOD Single : A 76 GLN : amide:sc= 0.785 K(o=0.79,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 10.484 17.666 2.580 1.00 11.43 N ATOM 2 CA ALA A 2 9.915 16.586 1.764 1.00 10.73 C ATOM 3 C ALA A 2 9.391 15.497 2.682 1.00 9.23 C ATOM 4 O ALA A 2 9.751 15.435 3.857 1.00 9.41 O ATOM 5 CB ALA A 2 10.944 15.989 0.802 1.00 12.02 C ATOM 0 HA ALA A 2 9.108 17.006 1.164 1.00 10.73 H new ATOM 0 HB1 ALA A 2 10.479 15.194 0.219 1.00 12.02 H new ATOM 0 HB2 ALA A 2 11.308 16.766 0.130 1.00 12.02 H new ATOM 0 HB3 ALA A 2 11.780 15.581 1.371 1.00 12.02 H new ATOM 13 N LYS A 3 8.580 14.589 2.154 1.00 8.14 N ATOM 14 CA LYS A 3 8.230 13.376 2.858 1.00 7.08 C ATOM 15 C LYS A 3 7.843 12.326 1.833 1.00 6.45 C ATOM 16 O LYS A 3 7.133 12.632 0.874 1.00 6.34 O ATOM 17 CB LYS A 3 7.136 13.618 3.910 1.00 6.25 C ATOM 18 CG LYS A 3 6.160 14.784 3.679 1.00 6.49 C ATOM 19 CD LYS A 3 5.182 14.585 2.513 1.00 6.93 C ATOM 20 CE LYS A 3 4.130 15.706 2.556 1.00 7.79 C ATOM 21 NZ LYS A 3 3.060 15.527 1.556 1.00 8.53 N ATOM 0 H LYS A 3 8.152 14.677 1.232 1.00 8.14 H new ATOM 0 HA LYS A 3 9.089 13.015 3.424 1.00 7.08 H new ATOM 0 HB2 LYS A 3 6.549 12.704 3.999 1.00 6.25 H new ATOM 0 HB3 LYS A 3 7.625 13.777 4.871 1.00 6.25 H new ATOM 0 HG2 LYS A 3 5.587 14.945 4.592 1.00 6.49 H new ATOM 0 HG3 LYS A 3 6.737 15.692 3.500 1.00 6.49 H new ATOM 0 HD2 LYS A 3 5.717 14.605 1.563 1.00 6.93 H new ATOM 0 HD3 LYS A 3 4.699 13.611 2.587 1.00 6.93 H new ATOM 0 HE2 LYS A 3 3.688 15.744 3.551 1.00 7.79 H new ATOM 0 HE3 LYS A 3 4.621 16.665 2.388 1.00 7.79 H new ATOM 0 HZ1 LYS A 3 2.380 16.311 1.631 1.00 8.53 H new ATOM 0 HZ2 LYS A 3 3.474 15.518 0.602 1.00 8.53 H new ATOM 0 HZ3 LYS A 3 2.570 14.626 1.729 1.00 8.53 H new ATOM 35 N GLN A 4 8.330 11.103 2.014 1.00 6.77 N ATOM 36 CA GLN A 4 7.721 9.962 1.373 1.00 6.28 C ATOM 37 C GLN A 4 6.512 9.600 2.230 1.00 4.31 C ATOM 38 O GLN A 4 6.603 9.608 3.462 1.00 4.64 O ATOM 39 CB GLN A 4 8.747 8.830 1.244 1.00 7.99 C ATOM 40 CG GLN A 4 8.136 7.604 0.556 1.00 8.51 C ATOM 41 CD GLN A 4 7.617 6.591 1.567 1.00 9.01 C ATOM 42 OE1 GLN A 4 6.441 6.583 1.905 1.00 8.71 O ATOM 43 NE2 GLN A 4 8.470 5.690 2.027 1.00 10.37 N ATOM 0 H GLN A 4 9.139 10.886 2.596 1.00 6.77 H new ATOM 0 HA GLN A 4 7.391 10.167 0.354 1.00 6.28 H new ATOM 0 HB2 GLN A 4 9.608 9.179 0.674 1.00 7.99 H new ATOM 0 HB3 GLN A 4 9.111 8.551 2.233 1.00 7.99 H new ATOM 0 HG2 GLN A 4 7.320 7.920 -0.094 1.00 8.51 H new ATOM 0 HG3 GLN A 4 8.885 7.132 -0.080 1.00 8.51 H new ATOM 0 HE21 GLN A 4 9.446 5.715 1.732 1.00 10.37 H new ATOM 0 HE22 GLN A 4 8.151 4.971 2.676 1.00 10.37 H new ATOM 52 N ASP A 5 5.389 9.303 1.586 1.00 3.19 N ATOM 53 CA ASP A 5 4.232 8.715 2.234 1.00 1.81 C ATOM 54 C ASP A 5 3.733 7.581 1.343 1.00 1.83 C ATOM 55 O ASP A 5 4.151 7.476 0.185 1.00 3.44 O ATOM 56 CB ASP A 5 3.159 9.787 2.460 1.00 2.65 C ATOM 57 CG ASP A 5 2.100 9.354 3.452 1.00 4.00 C ATOM 58 OD1 ASP A 5 2.208 8.246 4.013 1.00 4.73 O ATOM 59 OD2 ASP A 5 1.201 10.178 3.721 1.00 5.32 O ATOM 0 H ASP A 5 5.259 9.467 0.588 1.00 3.19 H new ATOM 0 HA ASP A 5 4.486 8.314 3.215 1.00 1.81 H new ATOM 0 HB2 ASP A 5 3.634 10.701 2.817 1.00 2.65 H new ATOM 0 HB3 ASP A 5 2.684 10.026 1.509 1.00 2.65 H new ATOM 64 N TYR A 6 2.874 6.729 1.891 1.00 0.92 N ATOM 65 CA TYR A 6 2.146 5.630 1.269 1.00 0.77 C ATOM 66 C TYR A 6 3.055 4.424 1.108 1.00 0.79 C ATOM 67 O TYR A 6 2.775 3.336 1.606 1.00 1.19 O ATOM 68 CB TYR A 6 1.493 6.044 -0.053 1.00 0.96 C ATOM 69 CG TYR A 6 0.945 7.456 -0.087 1.00 1.53 C ATOM 70 CD1 TYR A 6 0.111 7.926 0.944 1.00 2.24 C ATOM 71 CD2 TYR A 6 1.303 8.312 -1.144 1.00 2.92 C ATOM 72 CE1 TYR A 6 -0.328 9.259 0.937 1.00 2.87 C ATOM 73 CE2 TYR A 6 0.849 9.640 -1.158 1.00 3.64 C ATOM 74 CZ TYR A 6 0.052 10.115 -0.107 1.00 3.21 C ATOM 75 OH TYR A 6 -0.500 11.351 -0.211 1.00 4.01 O ATOM 0 H TYR A 6 2.648 6.799 2.883 1.00 0.92 H new ATOM 0 HA TYR A 6 1.327 5.349 1.931 1.00 0.77 H new ATOM 0 HB2 TYR A 6 2.227 5.937 -0.852 1.00 0.96 H new ATOM 0 HB3 TYR A 6 0.681 5.351 -0.271 1.00 0.96 H new ATOM 0 HD1 TYR A 6 -0.191 7.262 1.740 1.00 2.24 H new ATOM 0 HD2 TYR A 6 1.928 7.947 -1.946 1.00 2.92 H new ATOM 0 HE1 TYR A 6 -0.958 9.625 1.734 1.00 2.87 H new ATOM 0 HE2 TYR A 6 1.113 10.294 -1.976 1.00 3.64 H new ATOM 0 HH TYR A 6 -0.018 11.869 -0.889 1.00 4.01 H new ATOM 85 N TYR A 7 4.199 4.650 0.475 1.00 1.00 N ATOM 86 CA TYR A 7 5.242 3.648 0.340 1.00 1.09 C ATOM 87 C TYR A 7 5.602 3.128 1.736 1.00 1.03 C ATOM 88 O TYR A 7 5.779 1.927 1.920 1.00 1.08 O ATOM 89 CB TYR A 7 6.464 4.234 -0.387 1.00 1.31 C ATOM 90 CG TYR A 7 6.517 4.043 -1.886 1.00 2.47 C ATOM 91 CD1 TYR A 7 5.736 4.853 -2.724 1.00 3.67 C ATOM 92 CD2 TYR A 7 7.496 3.209 -2.450 1.00 3.52 C ATOM 93 CE1 TYR A 7 5.926 4.816 -4.116 1.00 4.80 C ATOM 94 CE2 TYR A 7 7.650 3.145 -3.843 1.00 4.81 C ATOM 95 CZ TYR A 7 6.838 3.915 -4.688 1.00 5.17 C ATOM 96 OH TYR A 7 7.171 4.046 -6.002 1.00 6.40 O ATOM 0 H TYR A 7 4.429 5.543 0.038 1.00 1.00 H new ATOM 0 HA TYR A 7 4.887 2.814 -0.265 1.00 1.09 H new ATOM 0 HB2 TYR A 7 6.504 5.303 -0.178 1.00 1.31 H new ATOM 0 HB3 TYR A 7 7.362 3.791 0.045 1.00 1.31 H new ATOM 0 HD1 TYR A 7 4.988 5.506 -2.299 1.00 3.67 H new ATOM 0 HD2 TYR A 7 8.132 2.615 -1.810 1.00 3.52 H new ATOM 0 HE1 TYR A 7 5.366 5.486 -4.751 1.00 4.80 H new ATOM 0 HE2 TYR A 7 8.401 2.496 -4.269 1.00 4.81 H new ATOM 0 HH TYR A 7 6.657 3.405 -6.535 1.00 6.40 H new ATOM 106 N GLU A 8 5.696 4.006 2.740 1.00 1.06 N ATOM 107 CA GLU A 8 6.115 3.618 4.058 1.00 1.12 C ATOM 108 C GLU A 8 4.935 3.084 4.862 1.00 0.96 C ATOM 109 O GLU A 8 5.131 2.299 5.786 1.00 1.01 O ATOM 110 CB GLU A 8 6.772 4.811 4.747 1.00 1.42 C ATOM 111 CG GLU A 8 8.173 4.373 5.163 1.00 1.92 C ATOM 112 CD GLU A 8 8.896 5.387 6.011 1.00 2.50 C ATOM 113 OE1 GLU A 8 8.605 6.594 5.908 1.00 3.82 O ATOM 114 OE2 GLU A 8 9.717 4.917 6.825 1.00 2.90 O ATOM 0 H GLU A 8 5.481 4.999 2.646 1.00 1.06 H new ATOM 0 HA GLU A 8 6.845 2.812 3.988 1.00 1.12 H new ATOM 0 HB2 GLU A 8 6.820 5.666 4.073 1.00 1.42 H new ATOM 0 HB3 GLU A 8 6.192 5.122 5.616 1.00 1.42 H new ATOM 0 HG2 GLU A 8 8.103 3.435 5.714 1.00 1.92 H new ATOM 0 HG3 GLU A 8 8.763 4.174 4.268 1.00 1.92 H new ATOM 121 N ILE A 9 3.717 3.503 4.522 1.00 0.91 N ATOM 122 CA ILE A 9 2.522 2.919 5.092 1.00 0.90 C ATOM 123 C ILE A 9 2.589 1.411 4.876 1.00 0.88 C ATOM 124 O ILE A 9 2.425 0.655 5.834 1.00 1.06 O ATOM 125 CB ILE A 9 1.237 3.540 4.525 1.00 0.89 C ATOM 126 CG1 ILE A 9 1.239 5.053 4.790 1.00 1.19 C ATOM 127 CG2 ILE A 9 -0.002 2.895 5.162 1.00 1.20 C ATOM 128 CD1 ILE A 9 -0.030 5.717 4.261 1.00 1.09 C ATOM 0 H ILE A 9 3.540 4.250 3.850 1.00 0.91 H new ATOM 0 HA ILE A 9 2.483 3.133 6.160 1.00 0.90 H new ATOM 0 HB ILE A 9 1.202 3.360 3.451 1.00 0.89 H new ATOM 0 HG12 ILE A 9 1.327 5.235 5.861 1.00 1.19 H new ATOM 0 HG13 ILE A 9 2.111 5.505 4.317 1.00 1.19 H new ATOM 0 HG21 ILE A 9 -0.902 3.349 4.747 1.00 1.20 H new ATOM 0 HG22 ILE A 9 -0.004 1.826 4.951 1.00 1.20 H new ATOM 0 HG23 ILE A 9 0.020 3.052 6.240 1.00 1.20 H new ATOM 0 HD11 ILE A 9 0.006 6.787 4.466 1.00 1.09 H new ATOM 0 HD12 ILE A 9 -0.104 5.556 3.185 1.00 1.09 H new ATOM 0 HD13 ILE A 9 -0.900 5.283 4.753 1.00 1.09 H new ATOM 140 N LEU A 10 2.905 0.967 3.652 1.00 0.81 N ATOM 141 CA LEU A 10 3.198 -0.442 3.458 1.00 0.91 C ATOM 142 C LEU A 10 4.476 -0.773 4.229 1.00 1.05 C ATOM 143 O LEU A 10 4.509 -1.687 5.051 1.00 1.51 O ATOM 144 CB LEU A 10 3.255 -0.873 1.979 1.00 0.99 C ATOM 145 CG LEU A 10 2.871 0.159 0.916 1.00 1.08 C ATOM 146 CD1 LEU A 10 3.116 -0.468 -0.453 1.00 1.75 C ATOM 147 CD2 LEU A 10 1.392 0.556 0.957 1.00 2.27 C ATOM 0 H LEU A 10 2.961 1.546 2.814 1.00 0.81 H new ATOM 0 HA LEU A 10 2.369 -1.028 3.855 1.00 0.91 H new ATOM 0 HB2 LEU A 10 4.270 -1.209 1.768 1.00 0.99 H new ATOM 0 HB3 LEU A 10 2.602 -1.737 1.857 1.00 0.99 H new ATOM 0 HG LEU A 10 3.469 1.050 1.106 1.00 1.08 H new ATOM 0 HD11 LEU A 10 2.851 0.246 -1.233 1.00 1.75 H new ATOM 0 HD12 LEU A 10 4.169 -0.735 -0.548 1.00 1.75 H new ATOM 0 HD13 LEU A 10 2.504 -1.364 -0.558 1.00 1.75 H new ATOM 0 HD21 LEU A 10 1.191 1.290 0.177 1.00 2.27 H new ATOM 0 HD22 LEU A 10 0.774 -0.327 0.793 1.00 2.27 H new ATOM 0 HD23 LEU A 10 1.158 0.987 1.930 1.00 2.27 H new ATOM 159 N GLY A 11 5.545 -0.022 3.982 1.00 0.93 N ATOM 160 CA GLY A 11 6.786 -0.188 4.702 1.00 1.10 C ATOM 161 C GLY A 11 7.627 -1.105 3.846 1.00 0.97 C ATOM 162 O GLY A 11 7.498 -2.331 3.901 1.00 1.23 O ATOM 0 H GLY A 11 5.567 0.715 3.277 1.00 0.93 H new ATOM 0 HA2 GLY A 11 7.282 0.770 4.856 1.00 1.10 H new ATOM 0 HA3 GLY A 11 6.613 -0.620 5.688 1.00 1.10 H new ATOM 166 N VAL A 12 8.412 -0.481 2.983 1.00 0.89 N ATOM 167 CA VAL A 12 9.209 -1.049 1.917 1.00 0.90 C ATOM 168 C VAL A 12 10.097 0.097 1.441 1.00 1.02 C ATOM 169 O VAL A 12 9.916 1.235 1.880 1.00 1.14 O ATOM 170 CB VAL A 12 8.276 -1.636 0.843 1.00 0.93 C ATOM 171 CG1 VAL A 12 7.240 -0.637 0.325 1.00 1.07 C ATOM 172 CG2 VAL A 12 9.009 -2.234 -0.355 1.00 1.00 C ATOM 0 H VAL A 12 8.514 0.533 3.018 1.00 0.89 H new ATOM 0 HA VAL A 12 9.840 -1.886 2.217 1.00 0.90 H new ATOM 0 HB VAL A 12 7.765 -2.439 1.375 1.00 0.93 H new ATOM 0 HG11 VAL A 12 6.616 -1.118 -0.429 1.00 1.07 H new ATOM 0 HG12 VAL A 12 6.615 -0.300 1.152 1.00 1.07 H new ATOM 0 HG13 VAL A 12 7.749 0.219 -0.117 1.00 1.07 H new ATOM 0 HG21 VAL A 12 8.283 -2.627 -1.067 1.00 1.00 H new ATOM 0 HG22 VAL A 12 9.609 -1.462 -0.837 1.00 1.00 H new ATOM 0 HG23 VAL A 12 9.659 -3.041 -0.018 1.00 1.00 H new ATOM 182 N SER A 13 11.093 -0.195 0.611 1.00 1.12 N ATOM 183 CA SER A 13 12.053 0.797 0.202 1.00 1.36 C ATOM 184 C SER A 13 11.334 1.986 -0.452 1.00 1.49 C ATOM 185 O SER A 13 10.404 1.813 -1.235 1.00 1.77 O ATOM 186 CB SER A 13 13.103 0.128 -0.687 1.00 1.53 C ATOM 187 OG SER A 13 14.363 0.182 -0.036 1.00 1.93 O ATOM 0 H SER A 13 11.248 -1.121 0.212 1.00 1.12 H new ATOM 0 HA SER A 13 12.584 1.214 1.058 1.00 1.36 H new ATOM 0 HB2 SER A 13 12.825 -0.907 -0.884 1.00 1.53 H new ATOM 0 HB3 SER A 13 13.156 0.633 -1.652 1.00 1.53 H new ATOM 0 HG SER A 13 15.041 -0.247 -0.599 1.00 1.93 H new ATOM 193 N LYS A 14 11.747 3.200 -0.096 1.00 1.52 N ATOM 194 CA LYS A 14 10.931 4.397 -0.250 1.00 1.63 C ATOM 195 C LYS A 14 10.668 4.774 -1.716 1.00 1.60 C ATOM 196 O LYS A 14 9.759 5.557 -2.009 1.00 2.14 O ATOM 197 CB LYS A 14 11.564 5.539 0.561 1.00 1.99 C ATOM 198 CG LYS A 14 11.828 5.102 2.017 1.00 2.54 C ATOM 199 CD LYS A 14 11.780 6.256 3.029 1.00 3.60 C ATOM 200 CE LYS A 14 12.666 7.442 2.627 1.00 3.76 C ATOM 201 NZ LYS A 14 12.709 8.471 3.681 1.00 4.70 N ATOM 0 H LYS A 14 12.665 3.380 0.311 1.00 1.52 H new ATOM 0 HA LYS A 14 9.938 4.190 0.148 1.00 1.63 H new ATOM 0 HB2 LYS A 14 12.500 5.846 0.094 1.00 1.99 H new ATOM 0 HB3 LYS A 14 10.904 6.406 0.552 1.00 1.99 H new ATOM 0 HG2 LYS A 14 11.090 4.351 2.301 1.00 2.54 H new ATOM 0 HG3 LYS A 14 12.806 4.624 2.071 1.00 2.54 H new ATOM 0 HD2 LYS A 14 10.750 6.598 3.134 1.00 3.60 H new ATOM 0 HD3 LYS A 14 12.095 5.889 4.006 1.00 3.60 H new ATOM 0 HE2 LYS A 14 13.676 7.088 2.422 1.00 3.76 H new ATOM 0 HE3 LYS A 14 12.289 7.882 1.704 1.00 3.76 H new ATOM 0 HZ1 LYS A 14 13.317 9.257 3.374 1.00 4.70 H new ATOM 0 HZ2 LYS A 14 11.748 8.826 3.859 1.00 4.70 H new ATOM 0 HZ3 LYS A 14 13.093 8.057 4.555 1.00 4.70 H new ATOM 215 N THR A 15 11.468 4.229 -2.628 1.00 1.52 N ATOM 216 CA THR A 15 11.331 4.394 -4.066 1.00 1.75 C ATOM 217 C THR A 15 11.406 3.025 -4.752 1.00 1.61 C ATOM 218 O THR A 15 11.931 2.902 -5.859 1.00 1.86 O ATOM 219 CB THR A 15 12.429 5.360 -4.535 1.00 2.22 C ATOM 220 OG1 THR A 15 13.639 5.072 -3.853 1.00 2.35 O ATOM 221 CG2 THR A 15 12.054 6.809 -4.219 1.00 2.65 C ATOM 0 H THR A 15 12.259 3.638 -2.372 1.00 1.52 H new ATOM 0 HA THR A 15 10.364 4.820 -4.332 1.00 1.75 H new ATOM 0 HB THR A 15 12.545 5.235 -5.612 1.00 2.22 H new ATOM 0 HG1 THR A 15 14.339 5.688 -4.155 1.00 2.35 H new ATOM 0 HG21 THR A 15 12.848 7.473 -4.561 1.00 2.65 H new ATOM 0 HG22 THR A 15 11.124 7.063 -4.727 1.00 2.65 H new ATOM 0 HG23 THR A 15 11.923 6.925 -3.143 1.00 2.65 H new ATOM 229 N ALA A 16 10.917 1.978 -4.085 1.00 1.37 N ATOM 230 CA ALA A 16 10.954 0.641 -4.648 1.00 1.36 C ATOM 231 C ALA A 16 10.181 0.571 -5.971 1.00 1.34 C ATOM 232 O ALA A 16 9.178 1.255 -6.142 1.00 1.38 O ATOM 233 CB ALA A 16 10.414 -0.356 -3.628 1.00 1.41 C ATOM 0 H ALA A 16 10.494 2.037 -3.159 1.00 1.37 H new ATOM 0 HA ALA A 16 11.988 0.381 -4.875 1.00 1.36 H new ATOM 0 HB1 ALA A 16 10.442 -1.360 -4.051 1.00 1.41 H new ATOM 0 HB2 ALA A 16 11.028 -0.324 -2.728 1.00 1.41 H new ATOM 0 HB3 ALA A 16 9.386 -0.097 -3.375 1.00 1.41 H new ATOM 239 N GLU A 17 10.653 -0.241 -6.916 1.00 1.40 N ATOM 240 CA GLU A 17 9.940 -0.520 -8.149 1.00 1.42 C ATOM 241 C GLU A 17 8.618 -1.219 -7.805 1.00 1.26 C ATOM 242 O GLU A 17 8.595 -2.041 -6.885 1.00 1.25 O ATOM 243 CB GLU A 17 10.863 -1.411 -8.991 1.00 1.57 C ATOM 244 CG GLU A 17 10.578 -1.334 -10.491 1.00 1.75 C ATOM 245 CD GLU A 17 9.371 -2.129 -10.935 1.00 2.06 C ATOM 246 OE1 GLU A 17 9.030 -3.121 -10.268 1.00 2.94 O ATOM 247 OE2 GLU A 17 8.836 -1.819 -12.018 1.00 2.83 O ATOM 0 H GLU A 17 11.548 -0.724 -6.841 1.00 1.40 H new ATOM 0 HA GLU A 17 9.693 0.381 -8.710 1.00 1.42 H new ATOM 0 HB2 GLU A 17 11.898 -1.122 -8.810 1.00 1.57 H new ATOM 0 HB3 GLU A 17 10.758 -2.445 -8.661 1.00 1.57 H new ATOM 0 HG2 GLU A 17 10.433 -0.290 -10.769 1.00 1.75 H new ATOM 0 HG3 GLU A 17 11.453 -1.690 -11.034 1.00 1.75 H new ATOM 254 N GLU A 18 7.525 -0.927 -8.516 1.00 1.20 N ATOM 255 CA GLU A 18 6.218 -1.360 -8.041 1.00 1.06 C ATOM 256 C GLU A 18 6.061 -2.890 -7.951 1.00 1.00 C ATOM 257 O GLU A 18 5.157 -3.377 -7.282 1.00 1.02 O ATOM 258 CB GLU A 18 5.034 -0.700 -8.731 1.00 1.38 C ATOM 259 CG GLU A 18 5.275 0.740 -9.184 1.00 2.36 C ATOM 260 CD GLU A 18 6.212 1.613 -8.369 1.00 4.17 C ATOM 261 OE1 GLU A 18 5.872 2.044 -7.251 1.00 5.38 O ATOM 262 OE2 GLU A 18 7.292 1.861 -8.944 1.00 5.13 O ATOM 0 H GLU A 18 7.521 -0.409 -9.395 1.00 1.20 H new ATOM 0 HA GLU A 18 6.194 -0.988 -7.017 1.00 1.06 H new ATOM 0 HB2 GLU A 18 4.759 -1.298 -9.600 1.00 1.38 H new ATOM 0 HB3 GLU A 18 4.182 -0.714 -8.052 1.00 1.38 H new ATOM 0 HG2 GLU A 18 5.658 0.706 -10.204 1.00 2.36 H new ATOM 0 HG3 GLU A 18 4.307 1.240 -9.224 1.00 2.36 H new ATOM 269 N ARG A 19 6.907 -3.691 -8.604 1.00 1.10 N ATOM 270 CA ARG A 19 6.914 -5.132 -8.370 1.00 1.24 C ATOM 271 C ARG A 19 7.171 -5.421 -6.888 1.00 1.10 C ATOM 272 O ARG A 19 6.533 -6.288 -6.286 1.00 1.21 O ATOM 273 CB ARG A 19 7.979 -5.807 -9.245 1.00 1.59 C ATOM 274 CG ARG A 19 7.861 -7.336 -9.184 1.00 1.97 C ATOM 275 CD ARG A 19 9.034 -8.042 -9.868 1.00 2.05 C ATOM 276 NE ARG A 19 9.349 -7.511 -11.202 1.00 2.44 N ATOM 277 CZ ARG A 19 9.150 -8.179 -12.342 1.00 3.24 C ATOM 278 NH1 ARG A 19 8.064 -8.932 -12.499 1.00 4.34 N ATOM 279 NH2 ARG A 19 10.047 -8.103 -13.318 1.00 3.95 N ATOM 0 H ARG A 19 7.588 -3.368 -9.291 1.00 1.10 H new ATOM 0 HA ARG A 19 5.940 -5.540 -8.640 1.00 1.24 H new ATOM 0 HB2 ARG A 19 7.871 -5.472 -10.277 1.00 1.59 H new ATOM 0 HB3 ARG A 19 8.972 -5.503 -8.913 1.00 1.59 H new ATOM 0 HG2 ARG A 19 7.809 -7.652 -8.142 1.00 1.97 H new ATOM 0 HG3 ARG A 19 6.929 -7.644 -9.658 1.00 1.97 H new ATOM 0 HD2 ARG A 19 9.917 -7.956 -9.235 1.00 2.05 H new ATOM 0 HD3 ARG A 19 8.806 -9.104 -9.954 1.00 2.05 H new ATOM 0 HE ARG A 19 9.745 -6.573 -11.261 1.00 2.44 H new ATOM 0 HH11 ARG A 19 7.378 -9.001 -11.747 1.00 4.34 H new ATOM 0 HH12 ARG A 19 7.917 -9.440 -13.371 1.00 4.34 H new ATOM 0 HH21 ARG A 19 10.886 -7.536 -13.197 1.00 3.95 H new ATOM 0 HH22 ARG A 19 9.897 -8.612 -14.189 1.00 3.95 H new ATOM 293 N GLU A 20 8.123 -4.700 -6.303 1.00 0.99 N ATOM 294 CA GLU A 20 8.472 -4.838 -4.907 1.00 0.87 C ATOM 295 C GLU A 20 7.304 -4.334 -4.052 1.00 0.74 C ATOM 296 O GLU A 20 7.012 -4.918 -3.012 1.00 0.66 O ATOM 297 CB GLU A 20 9.778 -4.094 -4.647 1.00 0.99 C ATOM 298 CG GLU A 20 10.301 -4.314 -3.224 1.00 0.96 C ATOM 299 CD GLU A 20 11.599 -3.581 -2.979 1.00 1.42 C ATOM 300 OE1 GLU A 20 12.488 -3.644 -3.853 1.00 2.28 O ATOM 301 OE2 GLU A 20 11.765 -3.021 -1.881 1.00 2.16 O ATOM 0 H GLU A 20 8.675 -3.998 -6.796 1.00 0.99 H new ATOM 0 HA GLU A 20 8.640 -5.880 -4.636 1.00 0.87 H new ATOM 0 HB2 GLU A 20 10.530 -4.425 -5.363 1.00 0.99 H new ATOM 0 HB3 GLU A 20 9.625 -3.028 -4.815 1.00 0.99 H new ATOM 0 HG2 GLU A 20 9.553 -3.977 -2.507 1.00 0.96 H new ATOM 0 HG3 GLU A 20 10.449 -5.380 -3.053 1.00 0.96 H new ATOM 308 N ILE A 21 6.602 -3.283 -4.484 1.00 0.74 N ATOM 309 CA ILE A 21 5.358 -2.878 -3.833 1.00 0.69 C ATOM 310 C ILE A 21 4.366 -4.040 -3.860 1.00 0.71 C ATOM 311 O ILE A 21 3.741 -4.353 -2.849 1.00 0.70 O ATOM 312 CB ILE A 21 4.756 -1.614 -4.480 1.00 0.71 C ATOM 313 CG1 ILE A 21 5.645 -0.374 -4.287 1.00 0.74 C ATOM 314 CG2 ILE A 21 3.344 -1.358 -3.941 1.00 0.73 C ATOM 315 CD1 ILE A 21 5.584 0.162 -2.855 1.00 0.74 C ATOM 0 H ILE A 21 6.873 -2.702 -5.277 1.00 0.74 H new ATOM 0 HA ILE A 21 5.579 -2.622 -2.797 1.00 0.69 H new ATOM 0 HB ILE A 21 4.699 -1.798 -5.553 1.00 0.71 H new ATOM 0 HG12 ILE A 21 6.676 -0.626 -4.536 1.00 0.74 H new ATOM 0 HG13 ILE A 21 5.332 0.407 -4.980 1.00 0.74 H new ATOM 0 HG21 ILE A 21 2.933 -0.463 -4.407 1.00 0.73 H new ATOM 0 HG22 ILE A 21 2.707 -2.212 -4.171 1.00 0.73 H new ATOM 0 HG23 ILE A 21 3.387 -1.217 -2.861 1.00 0.73 H new ATOM 0 HD11 ILE A 21 6.227 1.037 -2.766 1.00 0.74 H new ATOM 0 HD12 ILE A 21 4.558 0.440 -2.614 1.00 0.74 H new ATOM 0 HD13 ILE A 21 5.923 -0.609 -2.163 1.00 0.74 H new ATOM 327 N ARG A 22 4.228 -4.705 -5.004 1.00 0.83 N ATOM 328 CA ARG A 22 3.357 -5.855 -5.147 1.00 0.95 C ATOM 329 C ARG A 22 3.738 -6.912 -4.097 1.00 0.92 C ATOM 330 O ARG A 22 2.870 -7.511 -3.462 1.00 0.96 O ATOM 331 CB ARG A 22 3.429 -6.391 -6.590 1.00 1.18 C ATOM 332 CG ARG A 22 2.077 -6.898 -7.110 1.00 1.29 C ATOM 333 CD ARG A 22 1.412 -5.840 -8.005 1.00 1.48 C ATOM 334 NE ARG A 22 0.056 -6.251 -8.413 1.00 1.94 N ATOM 335 CZ ARG A 22 -0.564 -5.932 -9.562 1.00 2.35 C ATOM 336 NH1 ARG A 22 0.031 -5.180 -10.489 1.00 3.25 N ATOM 337 NH2 ARG A 22 -1.792 -6.391 -9.799 1.00 2.76 N ATOM 0 H ARG A 22 4.723 -4.455 -5.860 1.00 0.83 H new ATOM 0 HA ARG A 22 2.319 -5.575 -4.967 1.00 0.95 H new ATOM 0 HB2 ARG A 22 3.792 -5.601 -7.247 1.00 1.18 H new ATOM 0 HB3 ARG A 22 4.156 -7.202 -6.635 1.00 1.18 H new ATOM 0 HG2 ARG A 22 2.220 -7.821 -7.673 1.00 1.29 H new ATOM 0 HG3 ARG A 22 1.424 -7.135 -6.270 1.00 1.29 H new ATOM 0 HD2 ARG A 22 1.360 -4.891 -7.471 1.00 1.48 H new ATOM 0 HD3 ARG A 22 2.025 -5.674 -8.891 1.00 1.48 H new ATOM 0 HE ARG A 22 -0.463 -6.836 -7.758 1.00 1.94 H new ATOM 0 HH11 ARG A 22 0.978 -4.833 -10.334 1.00 3.25 H new ATOM 0 HH12 ARG A 22 -0.461 -4.952 -11.353 1.00 3.25 H new ATOM 0 HH21 ARG A 22 -2.257 -6.982 -9.110 1.00 2.76 H new ATOM 0 HH22 ARG A 22 -2.267 -6.152 -10.669 1.00 2.76 H new ATOM 351 N LYS A 23 5.042 -7.152 -3.913 1.00 0.92 N ATOM 352 CA LYS A 23 5.567 -7.963 -2.827 1.00 0.90 C ATOM 353 C LYS A 23 5.095 -7.443 -1.467 1.00 0.83 C ATOM 354 O LYS A 23 4.595 -8.217 -0.654 1.00 0.82 O ATOM 355 CB LYS A 23 7.104 -8.022 -2.850 1.00 0.92 C ATOM 356 CG LYS A 23 7.651 -9.427 -3.110 1.00 1.31 C ATOM 357 CD LYS A 23 7.478 -9.791 -4.586 1.00 1.14 C ATOM 358 CE LYS A 23 8.281 -11.051 -4.931 1.00 1.61 C ATOM 359 NZ LYS A 23 8.467 -11.192 -6.386 1.00 2.48 N ATOM 0 H LYS A 23 5.766 -6.779 -4.527 1.00 0.92 H new ATOM 0 HA LYS A 23 5.180 -8.971 -2.975 1.00 0.90 H new ATOM 0 HB2 LYS A 23 7.475 -7.347 -3.621 1.00 0.92 H new ATOM 0 HB3 LYS A 23 7.489 -7.660 -1.897 1.00 0.92 H new ATOM 0 HG2 LYS A 23 8.705 -9.472 -2.837 1.00 1.31 H new ATOM 0 HG3 LYS A 23 7.129 -10.151 -2.485 1.00 1.31 H new ATOM 0 HD2 LYS A 23 6.423 -9.955 -4.804 1.00 1.14 H new ATOM 0 HD3 LYS A 23 7.807 -8.961 -5.211 1.00 1.14 H new ATOM 0 HE2 LYS A 23 9.254 -11.009 -4.441 1.00 1.61 H new ATOM 0 HE3 LYS A 23 7.766 -11.930 -4.542 1.00 1.61 H new ATOM 0 HZ1 LYS A 23 9.014 -12.054 -6.584 1.00 2.48 H new ATOM 0 HZ2 LYS A 23 7.539 -11.257 -6.850 1.00 2.48 H new ATOM 0 HZ3 LYS A 23 8.980 -10.365 -6.752 1.00 2.48 H new ATOM 373 N ALA A 24 5.291 -6.149 -1.208 1.00 0.81 N ATOM 374 CA ALA A 24 4.995 -5.512 0.064 1.00 0.71 C ATOM 375 C ALA A 24 3.546 -5.787 0.440 1.00 0.59 C ATOM 376 O ALA A 24 3.269 -6.302 1.520 1.00 0.55 O ATOM 377 CB ALA A 24 5.289 -4.011 0.007 1.00 0.79 C ATOM 0 H ALA A 24 5.671 -5.503 -1.900 1.00 0.81 H new ATOM 0 HA ALA A 24 5.640 -5.931 0.836 1.00 0.71 H new ATOM 0 HB1 ALA A 24 5.059 -3.558 0.971 1.00 0.79 H new ATOM 0 HB2 ALA A 24 6.343 -3.855 -0.225 1.00 0.79 H new ATOM 0 HB3 ALA A 24 4.675 -3.549 -0.766 1.00 0.79 H new ATOM 383 N TYR A 25 2.639 -5.513 -0.493 1.00 0.62 N ATOM 384 CA TYR A 25 1.223 -5.793 -0.348 1.00 0.62 C ATOM 385 C TYR A 25 1.028 -7.268 0.022 1.00 0.60 C ATOM 386 O TYR A 25 0.320 -7.580 0.973 1.00 0.60 O ATOM 387 CB TYR A 25 0.538 -5.431 -1.673 1.00 0.74 C ATOM 388 CG TYR A 25 -0.901 -5.882 -1.805 1.00 0.80 C ATOM 389 CD1 TYR A 25 -1.928 -5.143 -1.194 1.00 1.76 C ATOM 390 CD2 TYR A 25 -1.215 -7.035 -2.550 1.00 1.96 C ATOM 391 CE1 TYR A 25 -3.259 -5.582 -1.285 1.00 1.94 C ATOM 392 CE2 TYR A 25 -2.553 -7.445 -2.680 1.00 2.12 C ATOM 393 CZ TYR A 25 -3.573 -6.717 -2.046 1.00 1.40 C ATOM 394 OH TYR A 25 -4.872 -7.109 -2.163 1.00 1.76 O ATOM 0 H TYR A 25 2.877 -5.082 -1.386 1.00 0.62 H new ATOM 0 HA TYR A 25 0.777 -5.202 0.452 1.00 0.62 H new ATOM 0 HB2 TYR A 25 0.575 -4.349 -1.797 1.00 0.74 H new ATOM 0 HB3 TYR A 25 1.113 -5.865 -2.490 1.00 0.74 H new ATOM 0 HD1 TYR A 25 -1.694 -4.237 -0.654 1.00 1.76 H new ATOM 0 HD2 TYR A 25 -0.428 -7.604 -3.022 1.00 1.96 H new ATOM 0 HE1 TYR A 25 -4.041 -5.045 -0.769 1.00 1.94 H new ATOM 0 HE2 TYR A 25 -2.796 -8.319 -3.267 1.00 2.12 H new ATOM 0 HH TYR A 25 -4.922 -7.911 -2.723 1.00 1.76 H new ATOM 404 N LYS A 26 1.694 -8.178 -0.689 1.00 0.62 N ATOM 405 CA LYS A 26 1.647 -9.605 -0.421 1.00 0.69 C ATOM 406 C LYS A 26 2.019 -9.924 1.038 1.00 0.68 C ATOM 407 O LYS A 26 1.268 -10.617 1.723 1.00 0.78 O ATOM 408 CB LYS A 26 2.484 -10.348 -1.495 1.00 0.79 C ATOM 409 CG LYS A 26 3.493 -11.414 -1.031 1.00 1.97 C ATOM 410 CD LYS A 26 2.800 -12.680 -0.505 1.00 2.79 C ATOM 411 CE LYS A 26 2.778 -13.821 -1.536 1.00 3.14 C ATOM 412 NZ LYS A 26 2.284 -13.411 -2.870 1.00 3.55 N ATOM 0 H LYS A 26 2.290 -7.934 -1.480 1.00 0.62 H new ATOM 0 HA LYS A 26 0.626 -9.976 -0.510 1.00 0.69 H new ATOM 0 HB2 LYS A 26 1.789 -10.827 -2.184 1.00 0.79 H new ATOM 0 HB3 LYS A 26 3.032 -9.598 -2.065 1.00 0.79 H new ATOM 0 HG2 LYS A 26 4.147 -11.679 -1.862 1.00 1.97 H new ATOM 0 HG3 LYS A 26 4.126 -10.996 -0.248 1.00 1.97 H new ATOM 0 HD2 LYS A 26 3.311 -13.020 0.396 1.00 2.79 H new ATOM 0 HD3 LYS A 26 1.777 -12.436 -0.218 1.00 2.79 H new ATOM 0 HE2 LYS A 26 3.785 -14.224 -1.640 1.00 3.14 H new ATOM 0 HE3 LYS A 26 2.150 -14.628 -1.158 1.00 3.14 H new ATOM 0 HZ1 LYS A 26 2.152 -14.253 -3.465 1.00 3.55 H new ATOM 0 HZ2 LYS A 26 1.376 -12.915 -2.766 1.00 3.55 H new ATOM 0 HZ3 LYS A 26 2.976 -12.776 -3.317 1.00 3.55 H new ATOM 426 N ARG A 27 3.182 -9.471 1.512 1.00 0.63 N ATOM 427 CA ARG A 27 3.642 -9.795 2.862 1.00 0.70 C ATOM 428 C ARG A 27 2.722 -9.170 3.909 1.00 0.64 C ATOM 429 O ARG A 27 2.469 -9.751 4.961 1.00 0.77 O ATOM 430 CB ARG A 27 5.120 -9.426 3.098 1.00 0.85 C ATOM 431 CG ARG A 27 5.490 -7.992 2.704 1.00 1.97 C ATOM 432 CD ARG A 27 6.963 -7.652 2.975 1.00 2.45 C ATOM 433 NE ARG A 27 7.184 -7.025 4.288 1.00 3.02 N ATOM 434 CZ ARG A 27 6.994 -5.724 4.570 1.00 4.71 C ATOM 435 NH1 ARG A 27 6.506 -4.897 3.643 1.00 6.01 N ATOM 436 NH2 ARG A 27 7.284 -5.268 5.782 1.00 5.54 N ATOM 0 H ARG A 27 3.821 -8.879 0.981 1.00 0.63 H new ATOM 0 HA ARG A 27 3.590 -10.879 2.967 1.00 0.70 H new ATOM 0 HB2 ARG A 27 5.353 -9.571 4.153 1.00 0.85 H new ATOM 0 HB3 ARG A 27 5.748 -10.117 2.535 1.00 0.85 H new ATOM 0 HG2 ARG A 27 5.279 -7.847 1.644 1.00 1.97 H new ATOM 0 HG3 ARG A 27 4.856 -7.296 3.253 1.00 1.97 H new ATOM 0 HD2 ARG A 27 7.557 -8.564 2.911 1.00 2.45 H new ATOM 0 HD3 ARG A 27 7.323 -6.982 2.195 1.00 2.45 H new ATOM 0 HE ARG A 27 7.508 -7.626 5.046 1.00 3.02 H new ATOM 0 HH11 ARG A 27 6.275 -5.251 2.715 1.00 6.01 H new ATOM 0 HH12 ARG A 27 6.364 -3.911 3.863 1.00 6.01 H new ATOM 0 HH21 ARG A 27 7.648 -5.903 6.492 1.00 5.54 H new ATOM 0 HH22 ARG A 27 7.143 -4.282 6.003 1.00 5.54 H new ATOM 450 N LEU A 28 2.237 -7.967 3.630 1.00 0.58 N ATOM 451 CA LEU A 28 1.412 -7.220 4.557 1.00 0.56 C ATOM 452 C LEU A 28 0.057 -7.900 4.690 1.00 0.56 C ATOM 453 O LEU A 28 -0.437 -8.074 5.800 1.00 0.67 O ATOM 454 CB LEU A 28 1.238 -5.814 3.994 1.00 0.66 C ATOM 455 CG LEU A 28 2.438 -4.938 4.361 1.00 1.07 C ATOM 456 CD1 LEU A 28 2.464 -3.755 3.403 1.00 1.76 C ATOM 457 CD2 LEU A 28 2.374 -4.425 5.805 1.00 1.32 C ATOM 0 H LEU A 28 2.409 -7.484 2.748 1.00 0.58 H new ATOM 0 HA LEU A 28 1.877 -7.177 5.542 1.00 0.56 H new ATOM 0 HB2 LEU A 28 1.132 -5.860 2.910 1.00 0.66 H new ATOM 0 HB3 LEU A 28 0.323 -5.370 4.385 1.00 0.66 H new ATOM 0 HG LEU A 28 3.342 -5.541 4.280 1.00 1.07 H new ATOM 0 HD11 LEU A 28 3.311 -3.112 3.642 1.00 1.76 H new ATOM 0 HD12 LEU A 28 2.561 -4.118 2.380 1.00 1.76 H new ATOM 0 HD13 LEU A 28 1.539 -3.187 3.501 1.00 1.76 H new ATOM 0 HD21 LEU A 28 3.249 -3.809 6.012 1.00 1.32 H new ATOM 0 HD22 LEU A 28 1.471 -3.829 5.940 1.00 1.32 H new ATOM 0 HD23 LEU A 28 2.356 -5.272 6.491 1.00 1.32 H new ATOM 469 N ALA A 29 -0.529 -8.310 3.568 1.00 0.58 N ATOM 470 CA ALA A 29 -1.904 -8.771 3.507 1.00 0.75 C ATOM 471 C ALA A 29 -2.133 -9.885 4.532 1.00 1.02 C ATOM 472 O ALA A 29 -3.110 -9.868 5.278 1.00 1.31 O ATOM 473 CB ALA A 29 -2.185 -9.264 2.081 1.00 0.80 C ATOM 0 H ALA A 29 -0.052 -8.330 2.667 1.00 0.58 H new ATOM 0 HA ALA A 29 -2.588 -7.957 3.749 1.00 0.75 H new ATOM 0 HB1 ALA A 29 -3.215 -9.615 2.014 1.00 0.80 H new ATOM 0 HB2 ALA A 29 -2.034 -8.446 1.377 1.00 0.80 H new ATOM 0 HB3 ALA A 29 -1.506 -10.082 1.838 1.00 0.80 H new ATOM 479 N MET A 30 -1.205 -10.841 4.581 1.00 1.09 N ATOM 480 CA MET A 30 -1.226 -11.932 5.541 1.00 1.38 C ATOM 481 C MET A 30 -0.995 -11.453 6.984 1.00 1.42 C ATOM 482 O MET A 30 -1.557 -12.024 7.915 1.00 1.79 O ATOM 483 CB MET A 30 -0.240 -13.032 5.111 1.00 1.63 C ATOM 484 CG MET A 30 1.206 -12.544 4.940 1.00 2.05 C ATOM 485 SD MET A 30 2.432 -13.792 4.464 1.00 2.59 S ATOM 486 CE MET A 30 1.795 -14.279 2.846 1.00 2.70 C ATOM 0 H MET A 30 -0.409 -10.875 3.944 1.00 1.09 H new ATOM 0 HA MET A 30 -2.227 -12.363 5.543 1.00 1.38 H new ATOM 0 HB2 MET A 30 -0.257 -13.831 5.852 1.00 1.63 H new ATOM 0 HB3 MET A 30 -0.581 -13.463 4.170 1.00 1.63 H new ATOM 0 HG2 MET A 30 1.213 -11.755 4.188 1.00 2.05 H new ATOM 0 HG3 MET A 30 1.526 -12.092 5.879 1.00 2.05 H new ATOM 0 HE1 MET A 30 2.535 -14.894 2.333 1.00 2.70 H new ATOM 0 HE2 MET A 30 0.875 -14.850 2.974 1.00 2.70 H new ATOM 0 HE3 MET A 30 1.590 -13.388 2.253 1.00 2.70 H new ATOM 496 N LYS A 31 -0.164 -10.426 7.186 1.00 1.17 N ATOM 497 CA LYS A 31 0.305 -9.991 8.500 1.00 1.28 C ATOM 498 C LYS A 31 -0.861 -9.716 9.442 1.00 1.48 C ATOM 499 O LYS A 31 -0.790 -10.017 10.632 1.00 1.88 O ATOM 500 CB LYS A 31 1.152 -8.717 8.351 1.00 1.24 C ATOM 501 CG LYS A 31 1.986 -8.418 9.608 1.00 1.45 C ATOM 502 CD LYS A 31 2.819 -7.139 9.429 1.00 2.05 C ATOM 503 CE LYS A 31 2.026 -5.831 9.598 1.00 3.13 C ATOM 504 NZ LYS A 31 1.671 -5.524 11.003 1.00 4.16 N ATOM 0 H LYS A 31 0.208 -9.863 6.421 1.00 1.17 H new ATOM 0 HA LYS A 31 0.908 -10.793 8.926 1.00 1.28 H new ATOM 0 HB2 LYS A 31 1.817 -8.824 7.494 1.00 1.24 H new ATOM 0 HB3 LYS A 31 0.497 -7.871 8.143 1.00 1.24 H new ATOM 0 HG2 LYS A 31 1.326 -8.308 10.468 1.00 1.45 H new ATOM 0 HG3 LYS A 31 2.646 -9.259 9.818 1.00 1.45 H new ATOM 0 HD2 LYS A 31 3.636 -7.149 10.150 1.00 2.05 H new ATOM 0 HD3 LYS A 31 3.270 -7.150 8.437 1.00 2.05 H new ATOM 0 HE2 LYS A 31 2.613 -5.007 9.193 1.00 3.13 H new ATOM 0 HE3 LYS A 31 1.112 -5.892 9.007 1.00 3.13 H new ATOM 0 HZ1 LYS A 31 1.139 -4.631 11.040 1.00 4.16 H new ATOM 0 HZ2 LYS A 31 1.085 -6.292 11.389 1.00 4.16 H new ATOM 0 HZ3 LYS A 31 2.539 -5.433 11.569 1.00 4.16 H new ATOM 518 N TYR A 32 -1.895 -9.067 8.917 1.00 1.43 N ATOM 519 CA TYR A 32 -3.105 -8.755 9.655 1.00 1.77 C ATOM 520 C TYR A 32 -4.322 -9.453 9.037 1.00 1.94 C ATOM 521 O TYR A 32 -5.409 -8.898 9.138 1.00 2.49 O ATOM 522 CB TYR A 32 -3.271 -7.226 9.693 1.00 2.02 C ATOM 523 CG TYR A 32 -3.110 -6.531 8.357 1.00 1.54 C ATOM 524 CD1 TYR A 32 -4.097 -6.652 7.363 1.00 2.43 C ATOM 525 CD2 TYR A 32 -1.890 -5.906 8.051 1.00 2.59 C ATOM 526 CE1 TYR A 32 -3.782 -6.352 6.029 1.00 3.44 C ATOM 527 CE2 TYR A 32 -1.605 -5.536 6.729 1.00 3.32 C ATOM 528 CZ TYR A 32 -2.534 -5.806 5.709 1.00 3.57 C ATOM 529 OH TYR A 32 -2.226 -5.545 4.408 1.00 4.99 O ATOM 0 H TYR A 32 -1.912 -8.740 7.951 1.00 1.43 H new ATOM 0 HA TYR A 32 -3.027 -9.128 10.676 1.00 1.77 H new ATOM 0 HB2 TYR A 32 -4.259 -6.993 10.090 1.00 2.02 H new ATOM 0 HB3 TYR A 32 -2.542 -6.814 10.390 1.00 2.02 H new ATOM 0 HD1 TYR A 32 -5.094 -6.975 7.625 1.00 2.43 H new ATOM 0 HD2 TYR A 32 -1.172 -5.711 8.834 1.00 2.59 H new ATOM 0 HE1 TYR A 32 -4.504 -6.543 5.248 1.00 3.44 H new ATOM 0 HE2 TYR A 32 -0.673 -5.044 6.494 1.00 3.32 H new ATOM 0 HH TYR A 32 -2.765 -4.791 4.089 1.00 4.99 H new ATOM 539 N HIS A 33 -4.157 -10.626 8.400 1.00 1.72 N ATOM 540 CA HIS A 33 -5.206 -11.321 7.635 1.00 1.93 C ATOM 541 C HIS A 33 -6.622 -11.036 8.171 1.00 2.31 C ATOM 542 O HIS A 33 -7.039 -11.666 9.142 1.00 2.50 O ATOM 543 CB HIS A 33 -4.937 -12.828 7.612 1.00 2.10 C ATOM 544 CG HIS A 33 -5.884 -13.542 6.682 1.00 2.62 C ATOM 545 ND1 HIS A 33 -7.091 -14.120 7.021 1.00 3.84 N ATOM 546 CD2 HIS A 33 -5.768 -13.588 5.317 1.00 2.88 C ATOM 547 CE1 HIS A 33 -7.666 -14.530 5.874 1.00 4.12 C ATOM 548 NE2 HIS A 33 -6.907 -14.216 4.805 1.00 3.54 N ATOM 0 H HIS A 33 -3.269 -11.128 8.403 1.00 1.72 H new ATOM 0 HA HIS A 33 -5.169 -10.930 6.618 1.00 1.93 H new ATOM 0 HB2 HIS A 33 -3.909 -13.011 7.298 1.00 2.10 H new ATOM 0 HB3 HIS A 33 -5.039 -13.233 8.619 1.00 2.10 H new ATOM 0 HD1 HIS A 33 -7.474 -14.218 7.961 1.00 3.84 H new ATOM 0 HD2 HIS A 33 -4.941 -13.206 4.738 1.00 2.88 H new ATOM 0 HE1 HIS A 33 -8.614 -15.045 5.818 1.00 4.12 H new ATOM 556 N PRO A 34 -7.371 -10.097 7.573 1.00 2.78 N ATOM 557 CA PRO A 34 -8.476 -9.462 8.269 1.00 3.46 C ATOM 558 C PRO A 34 -9.779 -10.256 8.217 1.00 4.06 C ATOM 559 O PRO A 34 -10.850 -9.655 8.144 1.00 5.33 O ATOM 560 CB PRO A 34 -8.597 -8.079 7.612 1.00 4.25 C ATOM 561 CG PRO A 34 -8.177 -8.357 6.169 1.00 4.16 C ATOM 562 CD PRO A 34 -7.049 -9.377 6.351 1.00 3.09 C ATOM 0 HA PRO A 34 -8.281 -9.397 9.339 1.00 3.46 H new ATOM 0 HB2 PRO A 34 -9.614 -7.690 7.670 1.00 4.25 H new ATOM 0 HB3 PRO A 34 -7.947 -7.345 8.089 1.00 4.25 H new ATOM 0 HG2 PRO A 34 -8.998 -8.760 5.576 1.00 4.16 H new ATOM 0 HG3 PRO A 34 -7.832 -7.455 5.664 1.00 4.16 H new ATOM 0 HD2 PRO A 34 -6.992 -10.055 5.499 1.00 3.09 H new ATOM 0 HD3 PRO A 34 -6.081 -8.882 6.430 1.00 3.09 H new ATOM 570 N ASP A 35 -9.743 -11.586 8.291 1.00 3.68 N ATOM 571 CA ASP A 35 -10.990 -12.336 8.366 1.00 4.50 C ATOM 572 C ASP A 35 -11.533 -12.224 9.793 1.00 4.26 C ATOM 573 O ASP A 35 -12.506 -11.508 10.031 1.00 5.25 O ATOM 574 CB ASP A 35 -10.858 -13.760 7.799 1.00 5.01 C ATOM 575 CG ASP A 35 -10.367 -14.800 8.778 1.00 4.86 C ATOM 576 OD1 ASP A 35 -9.287 -14.608 9.371 1.00 4.81 O ATOM 577 OD2 ASP A 35 -11.082 -15.798 8.979 1.00 5.57 O ATOM 0 H ASP A 35 -8.893 -12.149 8.300 1.00 3.68 H new ATOM 0 HA ASP A 35 -11.744 -11.902 7.709 1.00 4.50 H new ATOM 0 HB2 ASP A 35 -11.830 -14.073 7.418 1.00 5.01 H new ATOM 0 HB3 ASP A 35 -10.176 -13.734 6.949 1.00 5.01 H new ATOM 582 N ARG A 36 -10.863 -12.808 10.784 1.00 3.59 N ATOM 583 CA ARG A 36 -11.358 -12.787 12.158 1.00 3.74 C ATOM 584 C ARG A 36 -10.873 -11.516 12.860 1.00 3.80 C ATOM 585 O ARG A 36 -10.438 -11.572 14.006 1.00 4.51 O ATOM 586 CB ARG A 36 -10.953 -14.048 12.941 1.00 3.95 C ATOM 587 CG ARG A 36 -9.479 -14.476 12.821 1.00 4.13 C ATOM 588 CD ARG A 36 -9.350 -15.999 12.778 1.00 4.14 C ATOM 589 NE ARG A 36 -9.828 -16.520 11.482 1.00 4.23 N ATOM 590 CZ ARG A 36 -10.203 -17.785 11.248 1.00 4.64 C ATOM 591 NH1 ARG A 36 -10.072 -18.691 12.222 1.00 4.83 N ATOM 592 NH2 ARG A 36 -10.701 -18.149 10.068 1.00 5.89 N ATOM 0 H ARG A 36 -9.978 -13.300 10.662 1.00 3.59 H new ATOM 0 HA ARG A 36 -12.448 -12.783 12.126 1.00 3.74 H new ATOM 0 HB2 ARG A 36 -11.178 -13.884 13.995 1.00 3.95 H new ATOM 0 HB3 ARG A 36 -11.579 -14.875 12.606 1.00 3.95 H new ATOM 0 HG2 ARG A 36 -9.044 -14.045 11.919 1.00 4.13 H new ATOM 0 HG3 ARG A 36 -8.913 -14.084 13.666 1.00 4.13 H new ATOM 0 HD2 ARG A 36 -8.310 -16.287 12.931 1.00 4.14 H new ATOM 0 HD3 ARG A 36 -9.926 -16.442 13.590 1.00 4.14 H new ATOM 0 HE ARG A 36 -9.877 -15.864 10.702 1.00 4.23 H new ATOM 0 HH11 ARG A 36 -9.691 -18.415 13.127 1.00 4.83 H new ATOM 0 HH12 ARG A 36 -10.353 -19.658 12.060 1.00 4.83 H new ATOM 0 HH21 ARG A 36 -10.803 -17.460 9.323 1.00 5.89 H new ATOM 0 HH22 ARG A 36 -10.981 -19.117 9.909 1.00 5.89 H new ATOM 606 N ASN A 37 -10.966 -10.367 12.191 1.00 3.53 N ATOM 607 CA ASN A 37 -10.738 -9.063 12.815 1.00 3.67 C ATOM 608 C ASN A 37 -12.067 -8.372 13.120 1.00 3.77 C ATOM 609 O ASN A 37 -12.069 -7.201 13.478 1.00 4.39 O ATOM 610 CB ASN A 37 -9.852 -8.165 11.930 1.00 3.90 C ATOM 611 CG ASN A 37 -10.659 -7.203 11.054 1.00 4.60 C ATOM 612 OD1 ASN A 37 -10.713 -6.002 11.305 1.00 5.70 O ATOM 613 ND2 ASN A 37 -11.346 -7.717 10.047 1.00 4.85 N ATOM 0 H ASN A 37 -11.202 -10.314 11.200 1.00 3.53 H new ATOM 0 HA ASN A 37 -10.210 -9.231 13.754 1.00 3.67 H new ATOM 0 HB2 ASN A 37 -9.178 -7.590 12.565 1.00 3.90 H new ATOM 0 HB3 ASN A 37 -9.230 -8.793 11.292 1.00 3.90 H new ATOM 0 HD21 ASN A 37 -11.930 -7.114 9.468 1.00 4.85 H new ATOM 0 HD22 ASN A 37 -11.292 -8.716 9.850 1.00 4.85 H new ATOM 620 N GLN A 38 -13.191 -9.054 12.897 1.00 3.59 N ATOM 621 CA GLN A 38 -14.520 -8.462 12.877 1.00 3.95 C ATOM 622 C GLN A 38 -14.763 -7.763 14.225 1.00 3.83 C ATOM 623 O GLN A 38 -15.062 -8.438 15.208 1.00 3.89 O ATOM 624 CB GLN A 38 -15.527 -9.601 12.653 1.00 4.36 C ATOM 625 CG GLN A 38 -15.676 -9.960 11.166 1.00 5.09 C ATOM 626 CD GLN A 38 -16.209 -8.829 10.294 1.00 6.77 C ATOM 627 OE1 GLN A 38 -17.062 -8.051 10.705 1.00 7.64 O ATOM 628 NE2 GLN A 38 -15.718 -8.706 9.066 1.00 7.78 N ATOM 0 H GLN A 38 -13.198 -10.059 12.721 1.00 3.59 H new ATOM 0 HA GLN A 38 -14.627 -7.723 12.083 1.00 3.95 H new ATOM 0 HB2 GLN A 38 -15.205 -10.483 13.207 1.00 4.36 H new ATOM 0 HB3 GLN A 38 -16.498 -9.309 13.054 1.00 4.36 H new ATOM 0 HG2 GLN A 38 -14.705 -10.272 10.781 1.00 5.09 H new ATOM 0 HG3 GLN A 38 -16.344 -10.817 11.077 1.00 5.09 H new ATOM 0 HE21 GLN A 38 -15.008 -9.358 8.733 1.00 7.78 H new ATOM 0 HE22 GLN A 38 -16.051 -7.959 8.456 1.00 7.78 H new ATOM 637 N GLY A 39 -14.592 -6.440 14.285 1.00 4.27 N ATOM 638 CA GLY A 39 -14.642 -5.670 15.519 1.00 4.49 C ATOM 639 C GLY A 39 -13.413 -4.776 15.651 1.00 4.15 C ATOM 640 O GLY A 39 -13.562 -3.572 15.868 1.00 4.34 O ATOM 0 H GLY A 39 -14.412 -5.869 13.459 1.00 4.27 H new ATOM 0 HA2 GLY A 39 -15.545 -5.059 15.535 1.00 4.49 H new ATOM 0 HA3 GLY A 39 -14.699 -6.346 16.372 1.00 4.49 H new ATOM 644 N ASP A 40 -12.210 -5.350 15.517 1.00 3.80 N ATOM 645 CA ASP A 40 -10.933 -4.649 15.607 1.00 3.67 C ATOM 646 C ASP A 40 -10.964 -3.486 14.628 1.00 3.74 C ATOM 647 O ASP A 40 -10.830 -2.322 15.004 1.00 5.38 O ATOM 648 CB ASP A 40 -9.765 -5.600 15.278 1.00 3.40 C ATOM 649 CG ASP A 40 -8.451 -4.873 14.994 1.00 3.38 C ATOM 650 OD1 ASP A 40 -7.874 -4.316 15.951 1.00 4.28 O ATOM 651 OD2 ASP A 40 -7.987 -4.888 13.834 1.00 3.35 O ATOM 0 H ASP A 40 -12.101 -6.348 15.337 1.00 3.80 H new ATOM 0 HA ASP A 40 -10.781 -4.282 16.622 1.00 3.67 H new ATOM 0 HB2 ASP A 40 -9.619 -6.286 16.112 1.00 3.40 H new ATOM 0 HB3 ASP A 40 -10.032 -6.205 14.411 1.00 3.40 H new ATOM 656 N LYS A 41 -11.165 -3.831 13.360 1.00 2.34 N ATOM 657 CA LYS A 41 -11.370 -2.934 12.240 1.00 2.14 C ATOM 658 C LYS A 41 -10.073 -2.269 11.815 1.00 1.96 C ATOM 659 O LYS A 41 -9.980 -1.850 10.665 1.00 1.87 O ATOM 660 CB LYS A 41 -12.467 -1.892 12.501 1.00 2.30 C ATOM 661 CG LYS A 41 -13.126 -1.447 11.180 1.00 3.12 C ATOM 662 CD LYS A 41 -13.353 0.067 11.090 1.00 4.19 C ATOM 663 CE LYS A 41 -14.234 0.557 12.243 1.00 4.19 C ATOM 664 NZ LYS A 41 -14.578 1.986 12.128 1.00 5.38 N ATOM 0 H LYS A 41 -11.190 -4.810 13.075 1.00 2.34 H new ATOM 0 HA LYS A 41 -11.720 -3.554 11.415 1.00 2.14 H new ATOM 0 HB2 LYS A 41 -13.222 -2.311 13.166 1.00 2.30 H new ATOM 0 HB3 LYS A 41 -12.040 -1.027 13.009 1.00 2.30 H new ATOM 0 HG2 LYS A 41 -12.499 -1.763 10.346 1.00 3.12 H new ATOM 0 HG3 LYS A 41 -14.083 -1.957 11.071 1.00 3.12 H new ATOM 0 HD2 LYS A 41 -12.394 0.585 11.114 1.00 4.19 H new ATOM 0 HD3 LYS A 41 -13.824 0.312 10.138 1.00 4.19 H new ATOM 0 HE2 LYS A 41 -15.151 -0.032 12.270 1.00 4.19 H new ATOM 0 HE3 LYS A 41 -13.717 0.387 13.188 1.00 4.19 H new ATOM 0 HZ1 LYS A 41 -15.175 2.265 12.933 1.00 5.38 H new ATOM 0 HZ2 LYS A 41 -13.707 2.554 12.129 1.00 5.38 H new ATOM 0 HZ3 LYS A 41 -15.096 2.148 11.241 1.00 5.38 H new ATOM 678 N GLU A 42 -9.071 -2.177 12.688 1.00 1.99 N ATOM 679 CA GLU A 42 -7.772 -1.720 12.262 1.00 1.92 C ATOM 680 C GLU A 42 -7.291 -2.626 11.151 1.00 1.52 C ATOM 681 O GLU A 42 -6.895 -2.125 10.118 1.00 1.35 O ATOM 682 CB GLU A 42 -6.739 -1.707 13.385 1.00 2.32 C ATOM 683 CG GLU A 42 -6.849 -0.518 14.344 1.00 2.83 C ATOM 684 CD GLU A 42 -5.515 -0.311 15.017 1.00 3.39 C ATOM 685 OE1 GLU A 42 -4.573 0.099 14.306 1.00 4.24 O ATOM 686 OE2 GLU A 42 -5.361 -0.708 16.190 1.00 3.69 O ATOM 0 H GLU A 42 -9.142 -2.412 13.678 1.00 1.99 H new ATOM 0 HA GLU A 42 -7.879 -0.689 11.925 1.00 1.92 H new ATOM 0 HB2 GLU A 42 -6.835 -2.629 13.959 1.00 2.32 H new ATOM 0 HB3 GLU A 42 -5.743 -1.709 12.943 1.00 2.32 H new ATOM 0 HG2 GLU A 42 -7.140 0.380 13.800 1.00 2.83 H new ATOM 0 HG3 GLU A 42 -7.623 -0.704 15.089 1.00 2.83 H new ATOM 693 N ALA A 43 -7.312 -3.942 11.324 1.00 1.47 N ATOM 694 CA ALA A 43 -6.810 -4.835 10.309 1.00 1.31 C ATOM 695 C ALA A 43 -7.492 -4.588 8.966 1.00 1.04 C ATOM 696 O ALA A 43 -6.838 -4.542 7.926 1.00 0.93 O ATOM 697 CB ALA A 43 -6.974 -6.284 10.756 1.00 1.48 C ATOM 0 H ALA A 43 -7.672 -4.405 12.158 1.00 1.47 H new ATOM 0 HA ALA A 43 -5.747 -4.636 10.171 1.00 1.31 H new ATOM 0 HB1 ALA A 43 -6.592 -6.949 9.982 1.00 1.48 H new ATOM 0 HB2 ALA A 43 -6.418 -6.445 11.680 1.00 1.48 H new ATOM 0 HB3 ALA A 43 -8.030 -6.495 10.926 1.00 1.48 H new ATOM 703 N GLU A 44 -8.811 -4.408 8.991 1.00 1.05 N ATOM 704 CA GLU A 44 -9.588 -4.117 7.803 1.00 0.93 C ATOM 705 C GLU A 44 -9.147 -2.780 7.205 1.00 0.73 C ATOM 706 O GLU A 44 -8.850 -2.673 6.019 1.00 0.61 O ATOM 707 CB GLU A 44 -11.072 -4.099 8.199 1.00 1.23 C ATOM 708 CG GLU A 44 -12.019 -4.078 6.997 1.00 1.42 C ATOM 709 CD GLU A 44 -13.364 -3.498 7.375 1.00 2.34 C ATOM 710 OE1 GLU A 44 -13.976 -3.963 8.355 1.00 3.36 O ATOM 711 OE2 GLU A 44 -13.799 -2.562 6.675 1.00 3.23 O ATOM 0 H GLU A 44 -9.367 -4.462 9.844 1.00 1.05 H new ATOM 0 HA GLU A 44 -9.431 -4.879 7.039 1.00 0.93 H new ATOM 0 HB2 GLU A 44 -11.289 -4.976 8.808 1.00 1.23 H new ATOM 0 HB3 GLU A 44 -11.265 -3.224 8.820 1.00 1.23 H new ATOM 0 HG2 GLU A 44 -11.578 -3.489 6.193 1.00 1.42 H new ATOM 0 HG3 GLU A 44 -12.150 -5.091 6.615 1.00 1.42 H new ATOM 718 N ALA A 45 -9.156 -1.719 8.000 1.00 0.81 N ATOM 719 CA ALA A 45 -8.847 -0.387 7.546 1.00 0.77 C ATOM 720 C ALA A 45 -7.400 -0.293 7.080 1.00 0.71 C ATOM 721 O ALA A 45 -7.082 0.464 6.166 1.00 0.70 O ATOM 722 CB ALA A 45 -9.109 0.589 8.695 1.00 0.96 C ATOM 0 H ALA A 45 -9.383 -1.770 8.993 1.00 0.81 H new ATOM 0 HA ALA A 45 -9.479 -0.135 6.695 1.00 0.77 H new ATOM 0 HB1 ALA A 45 -8.880 1.604 8.370 1.00 0.96 H new ATOM 0 HB2 ALA A 45 -10.156 0.530 8.991 1.00 0.96 H new ATOM 0 HB3 ALA A 45 -8.477 0.329 9.544 1.00 0.96 H new ATOM 728 N LYS A 46 -6.533 -1.086 7.696 1.00 0.78 N ATOM 729 CA LYS A 46 -5.125 -1.140 7.401 1.00 0.78 C ATOM 730 C LYS A 46 -4.957 -1.878 6.083 1.00 0.66 C ATOM 731 O LYS A 46 -4.221 -1.439 5.206 1.00 0.74 O ATOM 732 CB LYS A 46 -4.370 -1.761 8.579 1.00 0.94 C ATOM 733 CG LYS A 46 -2.860 -1.503 8.524 1.00 1.09 C ATOM 734 CD LYS A 46 -2.215 -1.467 9.922 1.00 1.60 C ATOM 735 CE LYS A 46 -2.830 -0.452 10.908 1.00 2.22 C ATOM 736 NZ LYS A 46 -3.002 0.904 10.342 1.00 3.32 N ATOM 0 H LYS A 46 -6.810 -1.728 8.439 1.00 0.78 H new ATOM 0 HA LYS A 46 -4.690 -0.148 7.276 1.00 0.78 H new ATOM 0 HB2 LYS A 46 -4.768 -1.360 9.511 1.00 0.94 H new ATOM 0 HB3 LYS A 46 -4.549 -2.836 8.593 1.00 0.94 H new ATOM 0 HG2 LYS A 46 -2.383 -2.281 7.928 1.00 1.09 H new ATOM 0 HG3 LYS A 46 -2.675 -0.556 8.018 1.00 1.09 H new ATOM 0 HD2 LYS A 46 -2.284 -2.462 10.361 1.00 1.60 H new ATOM 0 HD3 LYS A 46 -1.155 -1.241 9.809 1.00 1.60 H new ATOM 0 HE2 LYS A 46 -3.800 -0.823 11.238 1.00 2.22 H new ATOM 0 HE3 LYS A 46 -2.195 -0.388 11.792 1.00 2.22 H new ATOM 0 HZ1 LYS A 46 -3.652 1.451 10.942 1.00 3.32 H new ATOM 0 HZ2 LYS A 46 -2.080 1.384 10.304 1.00 3.32 H new ATOM 0 HZ3 LYS A 46 -3.395 0.832 9.382 1.00 3.32 H new ATOM 750 N PHE A 47 -5.704 -2.968 5.891 1.00 0.64 N ATOM 751 CA PHE A 47 -5.800 -3.560 4.573 1.00 0.64 C ATOM 752 C PHE A 47 -6.244 -2.485 3.582 1.00 0.63 C ATOM 753 O PHE A 47 -5.727 -2.456 2.472 1.00 0.69 O ATOM 754 CB PHE A 47 -6.761 -4.768 4.600 1.00 0.73 C ATOM 755 CG PHE A 47 -7.043 -5.461 3.274 1.00 0.88 C ATOM 756 CD1 PHE A 47 -7.893 -4.840 2.338 1.00 2.03 C ATOM 757 CD2 PHE A 47 -6.629 -6.790 3.051 1.00 2.24 C ATOM 758 CE1 PHE A 47 -8.253 -5.506 1.156 1.00 2.39 C ATOM 759 CE2 PHE A 47 -7.034 -7.475 1.891 1.00 2.53 C ATOM 760 CZ PHE A 47 -7.834 -6.828 0.935 1.00 1.94 C ATOM 0 H PHE A 47 -6.237 -3.443 6.619 1.00 0.64 H new ATOM 0 HA PHE A 47 -4.829 -3.938 4.253 1.00 0.64 H new ATOM 0 HB2 PHE A 47 -6.354 -5.508 5.289 1.00 0.73 H new ATOM 0 HB3 PHE A 47 -7.712 -4.434 5.016 1.00 0.73 H new ATOM 0 HD1 PHE A 47 -8.270 -3.846 2.531 1.00 2.03 H new ATOM 0 HD2 PHE A 47 -5.998 -7.285 3.774 1.00 2.24 H new ATOM 0 HE1 PHE A 47 -8.854 -5.000 0.415 1.00 2.39 H new ATOM 0 HE2 PHE A 47 -6.729 -8.499 1.735 1.00 2.53 H new ATOM 0 HZ PHE A 47 -8.126 -7.345 0.033 1.00 1.94 H new ATOM 770 N LYS A 48 -7.177 -1.595 3.951 1.00 0.63 N ATOM 771 CA LYS A 48 -7.618 -0.596 2.993 1.00 0.75 C ATOM 772 C LYS A 48 -6.483 0.343 2.636 1.00 0.75 C ATOM 773 O LYS A 48 -6.230 0.548 1.459 1.00 0.89 O ATOM 774 CB LYS A 48 -8.815 0.242 3.405 1.00 0.86 C ATOM 775 CG LYS A 48 -10.040 -0.639 3.496 1.00 0.91 C ATOM 776 CD LYS A 48 -11.250 0.276 3.703 1.00 1.16 C ATOM 777 CE LYS A 48 -12.430 -0.426 4.366 1.00 1.52 C ATOM 778 NZ LYS A 48 -12.186 -0.692 5.793 1.00 2.94 N ATOM 0 H LYS A 48 -7.620 -1.552 4.869 1.00 0.63 H new ATOM 0 HA LYS A 48 -7.942 -1.190 2.139 1.00 0.75 H new ATOM 0 HB2 LYS A 48 -8.625 0.719 4.366 1.00 0.86 H new ATOM 0 HB3 LYS A 48 -8.981 1.040 2.681 1.00 0.86 H new ATOM 0 HG2 LYS A 48 -10.156 -1.229 2.587 1.00 0.91 H new ATOM 0 HG3 LYS A 48 -9.946 -1.343 4.323 1.00 0.91 H new ATOM 0 HD2 LYS A 48 -10.952 1.128 4.315 1.00 1.16 H new ATOM 0 HD3 LYS A 48 -11.567 0.672 2.738 1.00 1.16 H new ATOM 0 HE2 LYS A 48 -13.323 0.189 4.260 1.00 1.52 H new ATOM 0 HE3 LYS A 48 -12.628 -1.366 3.851 1.00 1.52 H new ATOM 0 HZ1 LYS A 48 -13.044 -1.093 6.223 1.00 2.94 H new ATOM 0 HZ2 LYS A 48 -11.402 -1.368 5.891 1.00 2.94 H new ATOM 0 HZ3 LYS A 48 -11.940 0.196 6.275 1.00 2.94 H new ATOM 792 N GLU A 49 -5.832 0.950 3.630 1.00 0.65 N ATOM 793 CA GLU A 49 -4.831 1.955 3.341 1.00 0.74 C ATOM 794 C GLU A 49 -3.704 1.315 2.536 1.00 0.60 C ATOM 795 O GLU A 49 -3.235 1.896 1.560 1.00 0.69 O ATOM 796 CB GLU A 49 -4.379 2.654 4.632 1.00 0.93 C ATOM 797 CG GLU A 49 -3.511 1.780 5.537 1.00 1.63 C ATOM 798 CD GLU A 49 -3.198 2.436 6.863 1.00 1.53 C ATOM 799 OE1 GLU A 49 -2.799 3.615 6.842 1.00 2.14 O ATOM 800 OE2 GLU A 49 -3.409 1.802 7.919 1.00 2.09 O ATOM 0 H GLU A 49 -5.982 0.762 4.621 1.00 0.65 H new ATOM 0 HA GLU A 49 -5.244 2.751 2.722 1.00 0.74 H new ATOM 0 HB2 GLU A 49 -3.823 3.554 4.371 1.00 0.93 H new ATOM 0 HB3 GLU A 49 -5.260 2.974 5.188 1.00 0.93 H new ATOM 0 HG2 GLU A 49 -4.021 0.833 5.717 1.00 1.63 H new ATOM 0 HG3 GLU A 49 -2.578 1.547 5.023 1.00 1.63 H new ATOM 807 N ILE A 50 -3.307 0.093 2.901 1.00 0.46 N ATOM 808 CA ILE A 50 -2.270 -0.614 2.179 1.00 0.45 C ATOM 809 C ILE A 50 -2.755 -0.879 0.756 1.00 0.52 C ATOM 810 O ILE A 50 -2.004 -0.665 -0.190 1.00 0.57 O ATOM 811 CB ILE A 50 -1.889 -1.903 2.921 1.00 0.45 C ATOM 812 CG1 ILE A 50 -1.280 -1.552 4.290 1.00 0.62 C ATOM 813 CG2 ILE A 50 -0.884 -2.748 2.120 1.00 0.53 C ATOM 814 CD1 ILE A 50 -1.355 -2.766 5.207 1.00 0.76 C ATOM 0 H ILE A 50 -3.694 -0.419 3.694 1.00 0.46 H new ATOM 0 HA ILE A 50 -1.365 -0.009 2.122 1.00 0.45 H new ATOM 0 HB ILE A 50 -2.798 -2.491 3.051 1.00 0.45 H new ATOM 0 HG12 ILE A 50 -0.243 -1.238 4.169 1.00 0.62 H new ATOM 0 HG13 ILE A 50 -1.817 -0.714 4.734 1.00 0.62 H new ATOM 0 HG21 ILE A 50 -0.640 -3.651 2.680 1.00 0.53 H new ATOM 0 HG22 ILE A 50 -1.323 -3.023 1.161 1.00 0.53 H new ATOM 0 HG23 ILE A 50 0.024 -2.170 1.951 1.00 0.53 H new ATOM 0 HD11 ILE A 50 -0.924 -2.517 6.176 1.00 0.76 H new ATOM 0 HD12 ILE A 50 -2.397 -3.059 5.338 1.00 0.76 H new ATOM 0 HD13 ILE A 50 -0.799 -3.592 4.764 1.00 0.76 H new ATOM 826 N LYS A 51 -3.986 -1.366 0.584 1.00 0.63 N ATOM 827 CA LYS A 51 -4.462 -1.758 -0.728 1.00 0.91 C ATOM 828 C LYS A 51 -4.643 -0.536 -1.622 1.00 1.03 C ATOM 829 O LYS A 51 -4.287 -0.590 -2.792 1.00 1.14 O ATOM 830 CB LYS A 51 -5.748 -2.586 -0.633 1.00 1.24 C ATOM 831 CG LYS A 51 -6.080 -3.154 -2.019 1.00 1.78 C ATOM 832 CD LYS A 51 -7.265 -4.116 -1.926 1.00 2.88 C ATOM 833 CE LYS A 51 -7.471 -4.916 -3.217 1.00 3.93 C ATOM 834 NZ LYS A 51 -7.434 -4.085 -4.437 1.00 3.79 N ATOM 0 H LYS A 51 -4.662 -1.495 1.337 1.00 0.63 H new ATOM 0 HA LYS A 51 -3.706 -2.396 -1.185 1.00 0.91 H new ATOM 0 HB2 LYS A 51 -5.622 -3.396 0.085 1.00 1.24 H new ATOM 0 HB3 LYS A 51 -6.569 -1.966 -0.274 1.00 1.24 H new ATOM 0 HG2 LYS A 51 -6.315 -2.341 -2.706 1.00 1.78 H new ATOM 0 HG3 LYS A 51 -5.212 -3.673 -2.425 1.00 1.78 H new ATOM 0 HD2 LYS A 51 -7.106 -4.805 -1.096 1.00 2.88 H new ATOM 0 HD3 LYS A 51 -8.171 -3.552 -1.703 1.00 2.88 H new ATOM 0 HE2 LYS A 51 -6.700 -5.684 -3.286 1.00 3.93 H new ATOM 0 HE3 LYS A 51 -8.430 -5.431 -3.167 1.00 3.93 H new ATOM 0 HZ1 LYS A 51 -7.729 -4.656 -5.255 1.00 3.79 H new ATOM 0 HZ2 LYS A 51 -8.080 -3.278 -4.327 1.00 3.79 H new ATOM 0 HZ3 LYS A 51 -6.466 -3.736 -4.590 1.00 3.79 H new ATOM 848 N GLU A 52 -5.219 0.545 -1.108 1.00 1.13 N ATOM 849 CA GLU A 52 -5.444 1.756 -1.871 1.00 1.42 C ATOM 850 C GLU A 52 -4.089 2.366 -2.208 1.00 1.22 C ATOM 851 O GLU A 52 -3.842 2.736 -3.350 1.00 1.23 O ATOM 852 CB GLU A 52 -6.337 2.710 -1.068 1.00 1.75 C ATOM 853 CG GLU A 52 -6.711 3.943 -1.903 1.00 2.00 C ATOM 854 CD GLU A 52 -7.838 4.734 -1.284 1.00 2.22 C ATOM 855 OE1 GLU A 52 -8.824 4.101 -0.858 1.00 3.38 O ATOM 856 OE2 GLU A 52 -7.748 5.974 -1.272 1.00 2.24 O ATOM 0 H GLU A 52 -5.543 0.601 -0.143 1.00 1.13 H new ATOM 0 HA GLU A 52 -5.965 1.546 -2.805 1.00 1.42 H new ATOM 0 HB2 GLU A 52 -7.242 2.190 -0.754 1.00 1.75 H new ATOM 0 HB3 GLU A 52 -5.819 3.023 -0.162 1.00 1.75 H new ATOM 0 HG2 GLU A 52 -5.836 4.585 -2.011 1.00 2.00 H new ATOM 0 HG3 GLU A 52 -7.000 3.626 -2.905 1.00 2.00 H new ATOM 863 N ALA A 53 -3.185 2.439 -1.231 1.00 1.09 N ATOM 864 CA ALA A 53 -1.832 2.897 -1.490 1.00 1.07 C ATOM 865 C ALA A 53 -1.220 2.073 -2.625 1.00 0.88 C ATOM 866 O ALA A 53 -0.734 2.641 -3.599 1.00 0.98 O ATOM 867 CB ALA A 53 -0.987 2.834 -0.218 1.00 1.13 C ATOM 0 H ALA A 53 -3.369 2.187 -0.260 1.00 1.09 H new ATOM 0 HA ALA A 53 -1.856 3.941 -1.804 1.00 1.07 H new ATOM 0 HB1 ALA A 53 0.023 3.182 -0.435 1.00 1.13 H new ATOM 0 HB2 ALA A 53 -1.433 3.469 0.547 1.00 1.13 H new ATOM 0 HB3 ALA A 53 -0.948 1.806 0.142 1.00 1.13 H new ATOM 873 N TYR A 54 -1.295 0.745 -2.528 1.00 0.72 N ATOM 874 CA TYR A 54 -0.852 -0.179 -3.563 1.00 0.78 C ATOM 875 C TYR A 54 -1.516 0.164 -4.900 1.00 0.92 C ATOM 876 O TYR A 54 -0.827 0.216 -5.914 1.00 1.06 O ATOM 877 CB TYR A 54 -1.142 -1.623 -3.106 1.00 0.85 C ATOM 878 CG TYR A 54 -1.354 -2.677 -4.177 1.00 0.86 C ATOM 879 CD1 TYR A 54 -2.638 -2.854 -4.729 1.00 2.00 C ATOM 880 CD2 TYR A 54 -0.341 -3.605 -4.475 1.00 1.95 C ATOM 881 CE1 TYR A 54 -2.894 -3.916 -5.608 1.00 2.39 C ATOM 882 CE2 TYR A 54 -0.625 -4.716 -5.288 1.00 2.18 C ATOM 883 CZ TYR A 54 -1.882 -4.842 -5.896 1.00 1.86 C ATOM 884 OH TYR A 54 -2.121 -5.871 -6.756 1.00 2.47 O ATOM 0 H TYR A 54 -1.675 0.275 -1.707 1.00 0.72 H new ATOM 0 HA TYR A 54 0.223 -0.088 -3.719 1.00 0.78 H new ATOM 0 HB2 TYR A 54 -0.313 -1.948 -2.477 1.00 0.85 H new ATOM 0 HB3 TYR A 54 -2.031 -1.602 -2.476 1.00 0.85 H new ATOM 0 HD1 TYR A 54 -3.431 -2.167 -4.473 1.00 2.00 H new ATOM 0 HD2 TYR A 54 0.654 -3.465 -4.080 1.00 1.95 H new ATOM 0 HE1 TYR A 54 -3.868 -4.020 -6.062 1.00 2.39 H new ATOM 0 HE2 TYR A 54 0.127 -5.475 -5.445 1.00 2.18 H new ATOM 0 HH TYR A 54 -2.789 -5.595 -7.418 1.00 2.47 H new ATOM 894 N GLU A 55 -2.830 0.394 -4.915 1.00 1.06 N ATOM 895 CA GLU A 55 -3.592 0.715 -6.112 1.00 1.28 C ATOM 896 C GLU A 55 -3.019 1.974 -6.765 1.00 1.36 C ATOM 897 O GLU A 55 -2.797 2.030 -7.978 1.00 1.57 O ATOM 898 CB GLU A 55 -5.098 0.764 -5.780 1.00 1.46 C ATOM 899 CG GLU A 55 -5.802 2.087 -6.086 1.00 1.36 C ATOM 900 CD GLU A 55 -7.299 1.912 -6.089 1.00 1.72 C ATOM 901 OE1 GLU A 55 -7.770 1.331 -7.084 1.00 2.74 O ATOM 902 OE2 GLU A 55 -7.978 2.295 -5.111 1.00 2.50 O ATOM 0 H GLU A 55 -3.403 0.360 -4.072 1.00 1.06 H new ATOM 0 HA GLU A 55 -3.496 -0.067 -6.865 1.00 1.28 H new ATOM 0 HB2 GLU A 55 -5.599 -0.030 -6.334 1.00 1.46 H new ATOM 0 HB3 GLU A 55 -5.225 0.543 -4.720 1.00 1.46 H new ATOM 0 HG2 GLU A 55 -5.521 2.833 -5.343 1.00 1.36 H new ATOM 0 HG3 GLU A 55 -5.474 2.462 -7.055 1.00 1.36 H new ATOM 909 N VAL A 56 -2.762 2.985 -5.945 1.00 1.27 N ATOM 910 CA VAL A 56 -2.280 4.279 -6.376 1.00 1.38 C ATOM 911 C VAL A 56 -0.899 4.065 -7.002 1.00 1.32 C ATOM 912 O VAL A 56 -0.663 4.509 -8.123 1.00 1.59 O ATOM 913 CB VAL A 56 -2.317 5.223 -5.151 1.00 1.46 C ATOM 914 CG1 VAL A 56 -1.432 6.460 -5.255 1.00 1.53 C ATOM 915 CG2 VAL A 56 -3.736 5.732 -4.926 1.00 1.67 C ATOM 0 H VAL A 56 -2.889 2.920 -4.935 1.00 1.27 H new ATOM 0 HA VAL A 56 -2.892 4.756 -7.141 1.00 1.38 H new ATOM 0 HB VAL A 56 -1.942 4.608 -4.333 1.00 1.46 H new ATOM 0 HG11 VAL A 56 -1.530 7.055 -4.347 1.00 1.53 H new ATOM 0 HG12 VAL A 56 -0.393 6.155 -5.379 1.00 1.53 H new ATOM 0 HG13 VAL A 56 -1.740 7.056 -6.114 1.00 1.53 H new ATOM 0 HG21 VAL A 56 -3.752 6.396 -4.061 1.00 1.67 H new ATOM 0 HG22 VAL A 56 -4.071 6.277 -5.808 1.00 1.67 H new ATOM 0 HG23 VAL A 56 -4.401 4.887 -4.747 1.00 1.67 H new ATOM 925 N LEU A 57 -0.016 3.312 -6.349 1.00 1.14 N ATOM 926 CA LEU A 57 1.335 3.074 -6.843 1.00 1.19 C ATOM 927 C LEU A 57 1.403 2.076 -7.984 1.00 1.37 C ATOM 928 O LEU A 57 2.133 1.088 -7.900 1.00 2.50 O ATOM 929 CB LEU A 57 2.194 2.504 -5.726 1.00 1.11 C ATOM 930 CG LEU A 57 2.310 3.405 -4.513 1.00 1.12 C ATOM 931 CD1 LEU A 57 3.270 2.639 -3.615 1.00 1.19 C ATOM 932 CD2 LEU A 57 2.705 4.820 -4.935 1.00 1.34 C ATOM 0 H LEU A 57 -0.219 2.850 -5.462 1.00 1.14 H new ATOM 0 HA LEU A 57 1.687 4.041 -7.201 1.00 1.19 H new ATOM 0 HB2 LEU A 57 1.778 1.546 -5.415 1.00 1.11 H new ATOM 0 HB3 LEU A 57 3.193 2.306 -6.115 1.00 1.11 H new ATOM 0 HG LEU A 57 1.390 3.600 -3.962 1.00 1.12 H new ATOM 0 HD11 LEU A 57 3.433 3.200 -2.695 1.00 1.19 H new ATOM 0 HD12 LEU A 57 2.845 1.664 -3.376 1.00 1.19 H new ATOM 0 HD13 LEU A 57 4.221 2.504 -4.131 1.00 1.19 H new ATOM 0 HD21 LEU A 57 2.784 5.454 -4.052 1.00 1.34 H new ATOM 0 HD22 LEU A 57 3.666 4.792 -5.449 1.00 1.34 H new ATOM 0 HD23 LEU A 57 1.947 5.225 -5.606 1.00 1.34 H new ATOM 944 N THR A 58 0.663 2.303 -9.056 1.00 1.61 N ATOM 945 CA THR A 58 0.794 1.505 -10.255 1.00 1.62 C ATOM 946 C THR A 58 0.668 2.372 -11.501 1.00 1.98 C ATOM 947 O THR A 58 0.955 1.896 -12.597 1.00 2.30 O ATOM 948 CB THR A 58 -0.190 0.321 -10.202 1.00 1.84 C ATOM 949 OG1 THR A 58 -1.532 0.755 -10.036 1.00 2.28 O ATOM 950 CG2 THR A 58 0.171 -0.590 -9.022 1.00 1.72 C ATOM 0 H THR A 58 -0.039 3.040 -9.116 1.00 1.61 H new ATOM 0 HA THR A 58 1.793 1.072 -10.311 1.00 1.62 H new ATOM 0 HB THR A 58 -0.111 -0.213 -11.149 1.00 1.84 H new ATOM 0 HG1 THR A 58 -1.636 1.165 -9.152 1.00 2.28 H new ATOM 0 HG21 THR A 58 -0.525 -1.428 -8.983 1.00 1.72 H new ATOM 0 HG22 THR A 58 1.186 -0.966 -9.150 1.00 1.72 H new ATOM 0 HG23 THR A 58 0.109 -0.024 -8.093 1.00 1.72 H new ATOM 958 N ASP A 59 0.294 3.655 -11.387 1.00 2.30 N ATOM 959 CA ASP A 59 -0.103 4.385 -12.595 1.00 2.84 C ATOM 960 C ASP A 59 1.098 5.077 -13.252 1.00 2.89 C ATOM 961 O ASP A 59 1.036 6.240 -13.646 1.00 3.60 O ATOM 962 CB ASP A 59 -1.165 5.423 -12.224 1.00 3.68 C ATOM 963 CG ASP A 59 -1.840 5.962 -13.457 1.00 4.33 C ATOM 964 OD1 ASP A 59 -2.448 5.131 -14.167 1.00 5.01 O ATOM 965 OD2 ASP A 59 -1.780 7.186 -13.669 1.00 4.77 O ATOM 0 H ASP A 59 0.259 4.185 -10.516 1.00 2.30 H new ATOM 0 HA ASP A 59 -0.509 3.673 -13.314 1.00 2.84 H new ATOM 0 HB2 ASP A 59 -1.907 4.971 -11.566 1.00 3.68 H new ATOM 0 HB3 ASP A 59 -0.703 6.240 -11.670 1.00 3.68 H new ATOM 970 N SER A 60 2.215 4.363 -13.336 1.00 3.80 N ATOM 971 CA SER A 60 3.556 4.875 -13.567 1.00 4.87 C ATOM 972 C SER A 60 3.997 5.892 -12.503 1.00 4.96 C ATOM 973 O SER A 60 5.164 5.857 -12.111 1.00 5.63 O ATOM 974 CB SER A 60 3.760 5.389 -14.998 1.00 5.90 C ATOM 975 OG SER A 60 5.135 5.660 -15.237 1.00 7.14 O ATOM 0 H SER A 60 2.205 3.348 -13.238 1.00 3.80 H new ATOM 0 HA SER A 60 4.223 4.019 -13.459 1.00 4.87 H new ATOM 0 HB2 SER A 60 3.400 4.648 -15.712 1.00 5.90 H new ATOM 0 HB3 SER A 60 3.172 6.294 -15.153 1.00 5.90 H new ATOM 0 HG SER A 60 5.250 5.986 -16.154 1.00 7.14 H new ATOM 981 N GLN A 61 3.146 6.817 -12.056 1.00 4.66 N ATOM 982 CA GLN A 61 3.508 7.814 -11.083 1.00 5.15 C ATOM 983 C GLN A 61 2.576 7.645 -9.891 1.00 4.35 C ATOM 984 O GLN A 61 2.937 6.915 -8.976 1.00 5.17 O ATOM 985 CB GLN A 61 3.382 9.155 -11.813 1.00 5.99 C ATOM 986 CG GLN A 61 3.421 10.409 -10.932 1.00 6.38 C ATOM 987 CD GLN A 61 4.298 11.517 -11.511 1.00 8.26 C ATOM 988 OE1 GLN A 61 5.012 12.197 -10.783 1.00 9.44 O ATOM 989 NE2 GLN A 61 4.277 11.714 -12.823 1.00 8.98 N ATOM 0 H GLN A 61 2.178 6.884 -12.371 1.00 4.66 H new ATOM 0 HA GLN A 61 4.521 7.737 -10.687 1.00 5.15 H new ATOM 0 HB2 GLN A 61 4.187 9.224 -12.544 1.00 5.99 H new ATOM 0 HB3 GLN A 61 2.445 9.156 -12.370 1.00 5.99 H new ATOM 0 HG2 GLN A 61 2.407 10.787 -10.802 1.00 6.38 H new ATOM 0 HG3 GLN A 61 3.791 10.140 -9.943 1.00 6.38 H new ATOM 0 HE21 GLN A 61 3.677 11.140 -13.415 1.00 8.98 H new ATOM 0 HE22 GLN A 61 4.861 12.440 -13.239 1.00 8.98 H new ATOM 998 N LYS A 62 1.404 8.295 -9.918 1.00 3.44 N ATOM 999 CA LYS A 62 0.389 8.255 -8.863 1.00 2.85 C ATOM 1000 C LYS A 62 1.032 8.130 -7.478 1.00 2.08 C ATOM 1001 O LYS A 62 0.984 7.073 -6.864 1.00 3.42 O ATOM 1002 CB LYS A 62 -0.792 7.315 -9.129 1.00 3.43 C ATOM 1003 CG LYS A 62 -1.977 8.025 -9.814 1.00 3.86 C ATOM 1004 CD LYS A 62 -3.318 7.289 -9.605 1.00 3.98 C ATOM 1005 CE LYS A 62 -4.472 8.270 -9.881 1.00 4.42 C ATOM 1006 NZ LYS A 62 -5.818 7.687 -9.695 1.00 4.84 N ATOM 0 H LYS A 62 1.130 8.883 -10.705 1.00 3.44 H new ATOM 0 HA LYS A 62 -0.108 9.225 -8.878 1.00 2.85 H new ATOM 0 HB2 LYS A 62 -0.458 6.488 -9.756 1.00 3.43 H new ATOM 0 HB3 LYS A 62 -1.128 6.885 -8.186 1.00 3.43 H new ATOM 0 HG2 LYS A 62 -2.060 9.040 -9.425 1.00 3.86 H new ATOM 0 HG3 LYS A 62 -1.776 8.108 -10.882 1.00 3.86 H new ATOM 0 HD2 LYS A 62 -3.385 6.430 -10.273 1.00 3.98 H new ATOM 0 HD3 LYS A 62 -3.384 6.906 -8.586 1.00 3.98 H new ATOM 0 HE2 LYS A 62 -4.367 9.132 -9.222 1.00 4.42 H new ATOM 0 HE3 LYS A 62 -4.385 8.638 -10.903 1.00 4.42 H new ATOM 0 HZ1 LYS A 62 -6.540 8.408 -9.899 1.00 4.84 H new ATOM 0 HZ2 LYS A 62 -5.940 6.882 -10.342 1.00 4.84 H new ATOM 0 HZ3 LYS A 62 -5.922 7.361 -8.713 1.00 4.84 H new ATOM 1020 N ARG A 63 1.691 9.193 -7.038 1.00 1.54 N ATOM 1021 CA ARG A 63 2.428 9.355 -5.778 1.00 2.10 C ATOM 1022 C ARG A 63 3.403 10.501 -5.998 1.00 2.50 C ATOM 1023 O ARG A 63 3.416 11.485 -5.261 1.00 3.37 O ATOM 1024 CB ARG A 63 3.017 8.052 -5.203 1.00 3.11 C ATOM 1025 CG ARG A 63 3.978 8.242 -4.012 1.00 4.14 C ATOM 1026 CD ARG A 63 5.323 8.852 -4.420 1.00 4.09 C ATOM 1027 NE ARG A 63 6.495 8.085 -3.940 1.00 4.84 N ATOM 1028 CZ ARG A 63 7.389 7.439 -4.719 1.00 4.74 C ATOM 1029 NH1 ARG A 63 7.246 7.377 -6.043 1.00 4.27 N ATOM 1030 NH2 ARG A 63 8.440 6.803 -4.193 1.00 5.75 N ATOM 0 H ARG A 63 1.731 10.044 -7.599 1.00 1.54 H new ATOM 0 HA ARG A 63 1.753 9.617 -4.963 1.00 2.10 H new ATOM 0 HB2 ARG A 63 2.196 7.407 -4.889 1.00 3.11 H new ATOM 0 HB3 ARG A 63 3.547 7.528 -5.999 1.00 3.11 H new ATOM 0 HG2 ARG A 63 3.505 8.884 -3.269 1.00 4.14 H new ATOM 0 HG3 ARG A 63 4.152 7.277 -3.535 1.00 4.14 H new ATOM 0 HD2 ARG A 63 5.366 8.921 -5.507 1.00 4.09 H new ATOM 0 HD3 ARG A 63 5.383 9.869 -4.033 1.00 4.09 H new ATOM 0 HE ARG A 63 6.640 8.041 -2.931 1.00 4.84 H new ATOM 0 HH11 ARG A 63 6.446 7.824 -6.491 1.00 4.27 H new ATOM 0 HH12 ARG A 63 7.936 6.882 -6.608 1.00 4.27 H new ATOM 0 HH21 ARG A 63 8.580 6.799 -3.183 1.00 5.75 H new ATOM 0 HH22 ARG A 63 9.102 6.322 -4.802 1.00 5.75 H new ATOM 1044 N ALA A 64 4.218 10.405 -7.046 1.00 2.56 N ATOM 1045 CA ALA A 64 5.181 11.443 -7.352 1.00 2.97 C ATOM 1046 C ALA A 64 4.478 12.720 -7.814 1.00 1.99 C ATOM 1047 O ALA A 64 5.050 13.801 -7.675 1.00 1.92 O ATOM 1048 CB ALA A 64 6.235 10.922 -8.331 1.00 4.18 C ATOM 0 H ALA A 64 4.226 9.617 -7.693 1.00 2.56 H new ATOM 0 HA ALA A 64 5.721 11.718 -6.446 1.00 2.97 H new ATOM 0 HB1 ALA A 64 6.951 11.714 -8.551 1.00 4.18 H new ATOM 0 HB2 ALA A 64 6.757 10.074 -7.887 1.00 4.18 H new ATOM 0 HB3 ALA A 64 5.749 10.606 -9.254 1.00 4.18 H new ATOM 1054 N ALA A 65 3.237 12.640 -8.314 1.00 1.59 N ATOM 1055 CA ALA A 65 2.451 13.838 -8.465 1.00 1.36 C ATOM 1056 C ALA A 65 2.130 14.423 -7.095 1.00 1.24 C ATOM 1057 O ALA A 65 2.297 15.617 -6.915 1.00 1.60 O ATOM 1058 CB ALA A 65 1.199 13.689 -9.323 1.00 2.14 C ATOM 0 H ALA A 65 2.780 11.777 -8.609 1.00 1.59 H new ATOM 0 HA ALA A 65 3.072 14.534 -9.029 1.00 1.36 H new ATOM 0 HB1 ALA A 65 0.678 14.645 -9.375 1.00 2.14 H new ATOM 0 HB2 ALA A 65 1.482 13.375 -10.328 1.00 2.14 H new ATOM 0 HB3 ALA A 65 0.542 12.941 -8.880 1.00 2.14 H new ATOM 1064 N TYR A 66 1.692 13.623 -6.122 1.00 1.47 N ATOM 1065 CA TYR A 66 1.417 14.130 -4.778 1.00 2.42 C ATOM 1066 C TYR A 66 2.538 15.049 -4.284 1.00 3.12 C ATOM 1067 O TYR A 66 2.271 16.126 -3.752 1.00 3.97 O ATOM 1068 CB TYR A 66 1.108 12.993 -3.796 1.00 2.60 C ATOM 1069 CG TYR A 66 0.140 13.419 -2.711 1.00 3.97 C ATOM 1070 CD1 TYR A 66 0.609 14.099 -1.572 1.00 4.85 C ATOM 1071 CD2 TYR A 66 -1.245 13.331 -2.947 1.00 5.01 C ATOM 1072 CE1 TYR A 66 -0.301 14.655 -0.657 1.00 6.18 C ATOM 1073 CE2 TYR A 66 -2.150 13.929 -2.055 1.00 6.46 C ATOM 1074 CZ TYR A 66 -1.679 14.595 -0.915 1.00 6.87 C ATOM 1075 OH TYR A 66 -2.536 15.318 -0.139 1.00 8.35 O ATOM 0 H TYR A 66 1.521 12.624 -6.239 1.00 1.47 H new ATOM 0 HA TYR A 66 0.516 14.741 -4.833 1.00 2.42 H new ATOM 0 HB2 TYR A 66 0.689 12.148 -4.342 1.00 2.60 H new ATOM 0 HB3 TYR A 66 2.035 12.649 -3.338 1.00 2.60 H new ATOM 0 HD1 TYR A 66 1.671 14.194 -1.401 1.00 4.85 H new ATOM 0 HD2 TYR A 66 -1.612 12.803 -3.815 1.00 5.01 H new ATOM 0 HE1 TYR A 66 0.060 15.128 0.244 1.00 6.18 H new ATOM 0 HE2 TYR A 66 -3.211 13.876 -2.248 1.00 6.46 H new ATOM 0 HH TYR A 66 -3.456 15.172 -0.444 1.00 8.35 H new ATOM 1085 N ASP A 67 3.793 14.672 -4.541 1.00 3.11 N ATOM 1086 CA ASP A 67 4.889 15.626 -4.449 1.00 4.06 C ATOM 1087 C ASP A 67 4.683 16.791 -5.426 1.00 4.00 C ATOM 1088 O ASP A 67 4.449 17.919 -5.000 1.00 5.21 O ATOM 1089 CB ASP A 67 6.244 14.946 -4.675 1.00 4.43 C ATOM 1090 CG ASP A 67 7.379 15.954 -4.709 1.00 5.79 C ATOM 1091 OD1 ASP A 67 7.357 16.917 -3.915 1.00 7.35 O ATOM 1092 OD2 ASP A 67 8.309 15.723 -5.511 1.00 5.71 O ATOM 0 H ASP A 67 4.068 13.727 -4.810 1.00 3.11 H new ATOM 0 HA ASP A 67 4.893 16.031 -3.437 1.00 4.06 H new ATOM 0 HB2 ASP A 67 6.424 14.221 -3.881 1.00 4.43 H new ATOM 0 HB3 ASP A 67 6.221 14.392 -5.613 1.00 4.43 H new ATOM 1097 N GLN A 68 4.783 16.544 -6.735 1.00 2.80 N ATOM 1098 CA GLN A 68 4.881 17.599 -7.721 1.00 2.74 C ATOM 1099 C GLN A 68 3.483 18.111 -8.120 1.00 3.56 C ATOM 1100 O GLN A 68 3.066 19.167 -7.640 1.00 4.74 O ATOM 1101 CB GLN A 68 5.623 16.990 -8.919 1.00 1.95 C ATOM 1102 CG GLN A 68 6.995 17.618 -9.141 1.00 2.55 C ATOM 1103 CD GLN A 68 7.582 17.153 -10.467 1.00 3.12 C ATOM 1104 OE1 GLN A 68 7.955 17.955 -11.322 1.00 3.89 O ATOM 1105 NE2 GLN A 68 7.636 15.841 -10.669 1.00 4.05 N ATOM 0 H GLN A 68 4.797 15.604 -7.131 1.00 2.80 H new ATOM 0 HA GLN A 68 5.417 18.464 -7.331 1.00 2.74 H new ATOM 0 HB2 GLN A 68 5.740 15.918 -8.762 1.00 1.95 H new ATOM 0 HB3 GLN A 68 5.020 17.117 -9.818 1.00 1.95 H new ATOM 0 HG2 GLN A 68 6.910 18.705 -9.134 1.00 2.55 H new ATOM 0 HG3 GLN A 68 7.663 17.345 -8.324 1.00 2.55 H new ATOM 0 HE21 GLN A 68 7.320 15.200 -9.942 1.00 4.05 H new ATOM 0 HE22 GLN A 68 7.994 15.475 -11.551 1.00 4.05 H new ATOM 1114 N TYR A 69 2.744 17.359 -8.947 1.00 3.81 N ATOM 1115 CA TYR A 69 1.520 17.811 -9.616 1.00 5.51 C ATOM 1116 C TYR A 69 0.243 17.083 -9.152 1.00 5.97 C ATOM 1117 O TYR A 69 -0.656 16.844 -9.960 1.00 7.10 O ATOM 1118 CB TYR A 69 1.667 17.856 -11.149 1.00 6.34 C ATOM 1119 CG TYR A 69 2.682 16.925 -11.782 1.00 7.20 C ATOM 1120 CD1 TYR A 69 2.305 15.627 -12.159 1.00 8.62 C ATOM 1121 CD2 TYR A 69 3.980 17.384 -12.080 1.00 7.18 C ATOM 1122 CE1 TYR A 69 3.254 14.757 -12.720 1.00 9.85 C ATOM 1123 CE2 TYR A 69 4.950 16.480 -12.545 1.00 8.30 C ATOM 1124 CZ TYR A 69 4.600 15.154 -12.830 1.00 9.59 C ATOM 1125 OH TYR A 69 5.548 14.268 -13.267 1.00 10.96 O ATOM 0 H TYR A 69 2.989 16.395 -9.174 1.00 3.81 H new ATOM 0 HA TYR A 69 1.380 18.842 -9.290 1.00 5.51 H new ATOM 0 HB2 TYR A 69 0.693 17.639 -11.587 1.00 6.34 H new ATOM 0 HB3 TYR A 69 1.924 18.877 -11.433 1.00 6.34 H new ATOM 0 HD1 TYR A 69 1.286 15.297 -12.018 1.00 8.62 H new ATOM 0 HD2 TYR A 69 4.229 18.427 -11.952 1.00 7.18 H new ATOM 0 HE1 TYR A 69 2.950 13.781 -13.068 1.00 9.85 H new ATOM 0 HE2 TYR A 69 5.969 16.809 -12.683 1.00 8.30 H new ATOM 0 HH TYR A 69 6.424 14.708 -13.284 1.00 10.96 H new ATOM 1135 N GLY A 70 0.143 16.743 -7.865 1.00 5.40 N ATOM 1136 CA GLY A 70 -1.008 16.163 -7.171 1.00 5.89 C ATOM 1137 C GLY A 70 -2.000 15.416 -8.055 1.00 7.19 C ATOM 1138 O GLY A 70 -1.745 14.275 -8.445 1.00 8.07 O ATOM 0 H GLY A 70 0.930 16.877 -7.230 1.00 5.40 H new ATOM 0 HA2 GLY A 70 -0.642 15.478 -6.407 1.00 5.89 H new ATOM 0 HA3 GLY A 70 -1.539 16.962 -6.654 1.00 5.89 H new ATOM 1142 N HIS A 71 -3.117 16.068 -8.364 1.00 7.82 N ATOM 1143 CA HIS A 71 -4.068 15.689 -9.392 1.00 9.39 C ATOM 1144 C HIS A 71 -4.281 16.931 -10.247 1.00 9.72 C ATOM 1145 O HIS A 71 -5.313 17.595 -10.169 1.00 10.53 O ATOM 1146 CB HIS A 71 -5.352 15.081 -8.808 1.00 10.68 C ATOM 1147 CG HIS A 71 -5.944 15.812 -7.635 1.00 10.52 C ATOM 1148 ND1 HIS A 71 -6.053 17.173 -7.492 1.00 10.51 N ATOM 1149 CD2 HIS A 71 -6.364 15.240 -6.468 1.00 10.75 C ATOM 1150 CE1 HIS A 71 -6.476 17.417 -6.243 1.00 10.69 C ATOM 1151 NE2 HIS A 71 -6.678 16.269 -5.574 1.00 10.85 N ATOM 0 H HIS A 71 -3.393 16.920 -7.875 1.00 7.82 H new ATOM 0 HA HIS A 71 -3.688 14.881 -10.017 1.00 9.39 H new ATOM 0 HB2 HIS A 71 -6.101 15.032 -9.598 1.00 10.68 H new ATOM 0 HB3 HIS A 71 -5.141 14.055 -8.505 1.00 10.68 H new ATOM 0 HD1 HIS A 71 -5.849 17.872 -8.206 1.00 10.51 H new ATOM 0 HD2 HIS A 71 -6.440 14.181 -6.270 1.00 10.75 H new ATOM 0 HE1 HIS A 71 -6.633 18.403 -5.831 1.00 10.69 H new ATOM 1159 N ALA A 72 -3.231 17.245 -11.004 1.00 9.22 N ATOM 1160 CA ALA A 72 -3.019 18.428 -11.809 1.00 9.45 C ATOM 1161 C ALA A 72 -2.767 19.649 -10.925 1.00 7.93 C ATOM 1162 O ALA A 72 -3.211 20.758 -11.201 1.00 8.56 O ATOM 1163 CB ALA A 72 -4.150 18.577 -12.808 1.00 11.48 C ATOM 0 H ALA A 72 -2.435 16.610 -11.069 1.00 9.22 H new ATOM 0 HA ALA A 72 -2.111 18.329 -12.403 1.00 9.45 H new ATOM 0 HB1 ALA A 72 -3.986 19.469 -13.412 1.00 11.48 H new ATOM 0 HB2 ALA A 72 -4.181 17.701 -13.456 1.00 11.48 H new ATOM 0 HB3 ALA A 72 -5.096 18.668 -12.275 1.00 11.48 H new ATOM 1169 N ALA A 73 -1.966 19.447 -9.880 1.00 6.29 N ATOM 1170 CA ALA A 73 -1.605 20.478 -8.916 1.00 5.50 C ATOM 1171 C ALA A 73 -0.874 21.633 -9.603 1.00 6.09 C ATOM 1172 O ALA A 73 -1.008 22.793 -9.220 1.00 6.66 O ATOM 1173 CB ALA A 73 -0.765 19.853 -7.799 1.00 4.51 C ATOM 0 H ALA A 73 -1.542 18.541 -9.678 1.00 6.29 H new ATOM 0 HA ALA A 73 -2.509 20.897 -8.474 1.00 5.50 H new ATOM 0 HB1 ALA A 73 -0.493 20.621 -7.075 1.00 4.51 H new ATOM 0 HB2 ALA A 73 -1.343 19.074 -7.301 1.00 4.51 H new ATOM 0 HB3 ALA A 73 0.140 19.418 -8.224 1.00 4.51 H new ATOM 1179 N PHE A 74 -0.092 21.329 -10.638 1.00 6.77 N ATOM 1180 CA PHE A 74 0.596 22.342 -11.420 1.00 8.17 C ATOM 1181 C PHE A 74 -0.320 23.056 -12.425 1.00 9.39 C ATOM 1182 O PHE A 74 0.165 23.871 -13.204 1.00 10.71 O ATOM 1183 CB PHE A 74 1.825 21.707 -12.086 1.00 8.91 C ATOM 1184 CG PHE A 74 1.632 20.706 -13.218 1.00 9.55 C ATOM 1185 CD1 PHE A 74 0.360 20.297 -13.665 1.00 9.76 C ATOM 1186 CD2 PHE A 74 2.772 20.255 -13.907 1.00 10.53 C ATOM 1187 CE1 PHE A 74 0.220 19.675 -14.913 1.00 10.89 C ATOM 1188 CE2 PHE A 74 2.636 19.567 -15.124 1.00 11.61 C ATOM 1189 CZ PHE A 74 1.357 19.359 -15.668 1.00 11.76 C ATOM 0 H PHE A 74 0.079 20.374 -10.953 1.00 6.77 H new ATOM 0 HA PHE A 74 0.926 23.133 -10.747 1.00 8.17 H new ATOM 0 HB2 PHE A 74 2.444 22.518 -12.469 1.00 8.91 H new ATOM 0 HB3 PHE A 74 2.399 21.209 -11.305 1.00 8.91 H new ATOM 0 HD1 PHE A 74 -0.509 20.463 -13.045 1.00 9.76 H new ATOM 0 HD2 PHE A 74 3.755 20.438 -13.499 1.00 10.53 H new ATOM 0 HE1 PHE A 74 -0.763 19.440 -15.292 1.00 10.89 H new ATOM 0 HE2 PHE A 74 3.511 19.199 -15.640 1.00 11.61 H new ATOM 0 HZ PHE A 74 1.251 18.957 -16.665 1.00 11.76 H new ATOM 1199 N GLU A 75 -1.612 22.721 -12.451 1.00 9.46 N ATOM 1200 CA GLU A 75 -2.581 23.159 -13.445 1.00 11.06 C ATOM 1201 C GLU A 75 -3.759 23.870 -12.768 1.00 11.25 C ATOM 1202 O GLU A 75 -4.831 23.986 -13.368 1.00 12.56 O ATOM 1203 CB GLU A 75 -3.046 21.946 -14.270 1.00 11.93 C ATOM 1204 CG GLU A 75 -2.641 22.046 -15.744 1.00 13.44 C ATOM 1205 CD GLU A 75 -3.501 21.130 -16.581 1.00 15.03 C ATOM 1206 OE1 GLU A 75 -3.651 19.947 -16.216 1.00 14.99 O ATOM 1207 OE2 GLU A 75 -4.097 21.627 -17.556 1.00 16.52 O ATOM 0 H GLU A 75 -2.025 22.110 -11.746 1.00 9.46 H new ATOM 0 HA GLU A 75 -2.116 23.877 -14.121 1.00 11.06 H new ATOM 0 HB2 GLU A 75 -2.624 21.037 -13.842 1.00 11.93 H new ATOM 0 HB3 GLU A 75 -4.130 21.858 -14.200 1.00 11.93 H new ATOM 0 HG2 GLU A 75 -2.748 23.074 -16.090 1.00 13.44 H new ATOM 0 HG3 GLU A 75 -1.591 21.778 -15.860 1.00 13.44 H new ATOM 1214 N GLN A 76 -3.591 24.279 -11.509 1.00 10.28 N ATOM 1215 CA GLN A 76 -4.528 25.103 -10.793 1.00 10.75 C ATOM 1216 C GLN A 76 -4.768 26.366 -11.613 1.00 12.01 C ATOM 1217 O GLN A 76 -3.780 27.039 -11.958 1.00 12.23 O ATOM 1218 CB GLN A 76 -3.887 25.445 -9.451 1.00 10.39 C ATOM 1219 CG GLN A 76 -3.944 24.282 -8.458 1.00 10.16 C ATOM 1220 CD GLN A 76 -3.166 24.654 -7.202 1.00 10.17 C ATOM 1221 OE1 GLN A 76 -3.738 25.018 -6.178 1.00 10.56 O ATOM 1222 NE2 GLN A 76 -1.844 24.608 -7.256 1.00 10.33 N ATOM 1223 OXT GLN A 76 -5.907 26.585 -12.063 1.00 13.12 O ATOM 0 H GLN A 76 -2.771 24.031 -10.956 1.00 10.28 H new ATOM 0 HA GLN A 76 -5.482 24.602 -10.630 1.00 10.75 H new ATOM 0 HB2 GLN A 76 -2.847 25.730 -9.611 1.00 10.39 H new ATOM 0 HB3 GLN A 76 -4.392 26.310 -9.021 1.00 10.39 H new ATOM 0 HG2 GLN A 76 -4.980 24.056 -8.204 1.00 10.16 H new ATOM 0 HG3 GLN A 76 -3.522 23.383 -8.908 1.00 10.16 H new ATOM 0 HE21 GLN A 76 -1.379 24.304 -8.111 1.00 10.33 H new ATOM 0 HE22 GLN A 76 -1.291 24.876 -6.442 1.00 10.33 H new TER 1232 GLN A 76