USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=19 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 Single : A 3 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0106) USER MOD Single : A 4 GLN : amide:sc= 0.00173 K(o=0.0017,f=-0.5) USER MOD Single : A 6 TYR OH : rot 118:sc= 0.984 USER MOD Single : A 7 TYR OH : rot 124: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+ -168:sc= -0.0213 (180deg=-0.171) USER MOD Single : A 30 MET CE :methyl 170:sc= -0.0069 (180deg=-0.152) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HE2:sc= 0.179 K(o=0.18,f=-1.7) USER MOD Single : A 37 ASN : amide:sc= -0.0888 K(o=-0.089,f=-5.8!) USER MOD Single : A 38 GLN : amide:sc= -0.213 K(o=-0.21,f=-1.5) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 175:sc= 1.2 (180deg=1.13) USER MOD Single : A 48 LYS NZ :NH3+ -169:sc= 0.838 (180deg=0.223) USER MOD Single : A 51 LYS NZ :NH3+ 173:sc= -0.0167 (180deg=-0.0832) USER MOD Single : A 54 TYR OH : rot 180:sc=-0.00122 USER MOD Single : A 58 THR OG1 : rot -12:sc= 0.683 USER MOD Single : A 60 SER OG : rot 180:sc= 0.0327 USER MOD Single : A 61 GLN : amide:sc= -0.503 K(o=-0.5,f=-2.7!) USER MOD Single : A 62 LYS NZ :NH3+ 158:sc= 1.28 (180deg=0.343) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 TYR OH : rot 58:sc= 1.2 USER MOD Single : A 71 HIS : no HD1:sc= -0.0298 X(o=-0.03,f=-0.03) USER MOD Single : A 76 GLN : amide:sc= -0.0483 X(o=-0.048,f=-0.048) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 7.940 8.749 8.933 1.00 10.40 N ATOM 2 CA ALA A 2 6.959 7.790 9.450 1.00 10.48 C ATOM 3 C ALA A 2 5.700 7.854 8.594 1.00 9.16 C ATOM 4 O ALA A 2 4.816 8.662 8.866 1.00 8.80 O ATOM 5 CB ALA A 2 6.647 8.048 10.926 1.00 11.17 C ATOM 0 HA ALA A 2 7.378 6.786 9.392 1.00 10.48 H new ATOM 0 HB1 ALA A 2 5.916 7.319 11.276 1.00 11.17 H new ATOM 0 HB2 ALA A 2 7.561 7.956 11.513 1.00 11.17 H new ATOM 0 HB3 ALA A 2 6.241 9.053 11.042 1.00 11.17 H new ATOM 13 N LYS A 3 5.643 7.026 7.549 1.00 8.80 N ATOM 14 CA LYS A 3 4.712 7.147 6.438 1.00 7.66 C ATOM 15 C LYS A 3 4.998 8.430 5.664 1.00 5.76 C ATOM 16 O LYS A 3 5.277 9.478 6.238 1.00 5.22 O ATOM 17 CB LYS A 3 3.232 6.978 6.813 1.00 7.93 C ATOM 18 CG LYS A 3 2.879 5.571 7.326 1.00 9.65 C ATOM 19 CD LYS A 3 2.992 5.458 8.850 1.00 10.85 C ATOM 20 CE LYS A 3 2.859 4.004 9.323 1.00 12.69 C ATOM 21 NZ LYS A 3 1.581 3.375 8.945 1.00 13.51 N ATOM 0 H LYS A 3 6.269 6.226 7.455 1.00 8.80 H new ATOM 0 HA LYS A 3 4.891 6.296 5.781 1.00 7.66 H new ATOM 0 HB2 LYS A 3 2.975 7.709 7.579 1.00 7.93 H new ATOM 0 HB3 LYS A 3 2.618 7.201 5.941 1.00 7.93 H new ATOM 0 HG2 LYS A 3 1.863 5.320 7.020 1.00 9.65 H new ATOM 0 HG3 LYS A 3 3.541 4.841 6.860 1.00 9.65 H new ATOM 0 HD2 LYS A 3 3.952 5.860 9.174 1.00 10.85 H new ATOM 0 HD3 LYS A 3 2.217 6.065 9.318 1.00 10.85 H new ATOM 0 HE2 LYS A 3 3.679 3.419 8.907 1.00 12.69 H new ATOM 0 HE3 LYS A 3 2.963 3.973 10.408 1.00 12.69 H new ATOM 0 HZ1 LYS A 3 1.537 2.414 9.339 1.00 13.51 H new ATOM 0 HZ2 LYS A 3 0.792 3.939 9.320 1.00 13.51 H new ATOM 0 HZ3 LYS A 3 1.510 3.328 7.908 1.00 13.51 H new ATOM 35 N GLN A 4 5.049 8.285 4.349 1.00 5.50 N ATOM 36 CA GLN A 4 5.411 9.277 3.362 1.00 4.59 C ATOM 37 C GLN A 4 4.952 8.665 2.046 1.00 3.39 C ATOM 38 O GLN A 4 5.061 7.438 1.942 1.00 4.02 O ATOM 39 CB GLN A 4 6.937 9.401 3.340 1.00 6.40 C ATOM 40 CG GLN A 4 7.423 10.584 2.492 1.00 7.30 C ATOM 41 CD GLN A 4 8.859 10.391 2.015 1.00 8.93 C ATOM 42 OE1 GLN A 4 9.625 9.617 2.583 1.00 9.89 O ATOM 43 NE2 GLN A 4 9.237 11.054 0.933 1.00 9.68 N ATOM 0 H GLN A 4 4.817 7.392 3.913 1.00 5.50 H new ATOM 0 HA GLN A 4 4.978 10.259 3.553 1.00 4.59 H new ATOM 0 HB2 GLN A 4 7.303 9.516 4.360 1.00 6.40 H new ATOM 0 HB3 GLN A 4 7.367 8.479 2.950 1.00 6.40 H new ATOM 0 HG2 GLN A 4 6.767 10.706 1.630 1.00 7.30 H new ATOM 0 HG3 GLN A 4 7.355 11.502 3.076 1.00 7.30 H new ATOM 0 HE21 GLN A 4 8.588 11.693 0.474 1.00 9.68 H new ATOM 0 HE22 GLN A 4 10.177 10.926 0.559 1.00 9.68 H new ATOM 52 N ASP A 5 4.491 9.493 1.097 1.00 2.85 N ATOM 53 CA ASP A 5 4.241 9.181 -0.318 1.00 3.28 C ATOM 54 C ASP A 5 4.168 7.671 -0.560 1.00 3.22 C ATOM 55 O ASP A 5 5.052 7.063 -1.155 1.00 4.68 O ATOM 56 CB ASP A 5 5.287 9.914 -1.182 1.00 4.99 C ATOM 57 CG ASP A 5 5.265 9.582 -2.670 1.00 6.32 C ATOM 58 OD1 ASP A 5 4.242 9.055 -3.151 1.00 7.01 O ATOM 59 OD2 ASP A 5 6.303 9.817 -3.331 1.00 7.20 O ATOM 0 H ASP A 5 4.268 10.465 1.313 1.00 2.85 H new ATOM 0 HA ASP A 5 3.259 9.547 -0.617 1.00 3.28 H new ATOM 0 HB2 ASP A 5 5.139 10.988 -1.066 1.00 4.99 H new ATOM 0 HB3 ASP A 5 6.279 9.685 -0.792 1.00 4.99 H new ATOM 64 N TYR A 6 3.129 7.054 0.010 1.00 1.88 N ATOM 65 CA TYR A 6 2.752 5.657 -0.162 1.00 1.63 C ATOM 66 C TYR A 6 3.932 4.668 -0.177 1.00 1.64 C ATOM 67 O TYR A 6 3.869 3.684 -0.904 1.00 2.52 O ATOM 68 CB TYR A 6 1.937 5.564 -1.460 1.00 1.68 C ATOM 69 CG TYR A 6 0.915 6.673 -1.643 1.00 1.98 C ATOM 70 CD1 TYR A 6 -0.187 6.758 -0.774 1.00 2.40 C ATOM 71 CD2 TYR A 6 1.113 7.672 -2.618 1.00 3.14 C ATOM 72 CE1 TYR A 6 -1.110 7.809 -0.904 1.00 2.97 C ATOM 73 CE2 TYR A 6 0.166 8.699 -2.773 1.00 3.50 C ATOM 74 CZ TYR A 6 -0.952 8.758 -1.926 1.00 3.07 C ATOM 75 OH TYR A 6 -1.934 9.673 -2.145 1.00 3.73 O ATOM 0 H TYR A 6 2.496 7.548 0.639 1.00 1.88 H new ATOM 0 HA TYR A 6 2.169 5.355 0.708 1.00 1.63 H new ATOM 0 HB2 TYR A 6 2.623 5.576 -2.307 1.00 1.68 H new ATOM 0 HB3 TYR A 6 1.421 4.604 -1.482 1.00 1.68 H new ATOM 0 HD1 TYR A 6 -0.324 6.013 -0.004 1.00 2.40 H new ATOM 0 HD2 TYR A 6 1.992 7.648 -3.245 1.00 3.14 H new ATOM 0 HE1 TYR A 6 -1.941 7.887 -0.218 1.00 2.97 H new ATOM 0 HE2 TYR A 6 0.299 9.443 -3.544 1.00 3.50 H new ATOM 0 HH TYR A 6 -1.580 10.575 -1.997 1.00 3.73 H new ATOM 85 N TYR A 7 4.995 4.881 0.605 1.00 0.93 N ATOM 86 CA TYR A 7 6.150 3.981 0.616 1.00 0.96 C ATOM 87 C TYR A 7 6.074 3.067 1.836 1.00 0.92 C ATOM 88 O TYR A 7 5.991 1.844 1.728 1.00 1.15 O ATOM 89 CB TYR A 7 7.465 4.776 0.689 1.00 1.05 C ATOM 90 CG TYR A 7 7.700 5.773 -0.420 1.00 1.65 C ATOM 91 CD1 TYR A 7 7.764 5.337 -1.755 1.00 2.62 C ATOM 92 CD2 TYR A 7 7.972 7.117 -0.108 1.00 3.10 C ATOM 93 CE1 TYR A 7 8.076 6.251 -2.773 1.00 3.50 C ATOM 94 CE2 TYR A 7 8.280 8.026 -1.131 1.00 3.83 C ATOM 95 CZ TYR A 7 8.239 7.610 -2.468 1.00 3.62 C ATOM 96 OH TYR A 7 8.595 8.477 -3.450 1.00 4.65 O ATOM 0 H TYR A 7 5.078 5.674 1.241 1.00 0.93 H new ATOM 0 HA TYR A 7 6.132 3.397 -0.304 1.00 0.96 H new ATOM 0 HB2 TYR A 7 7.492 5.308 1.640 1.00 1.05 H new ATOM 0 HB3 TYR A 7 8.294 4.068 0.696 1.00 1.05 H new ATOM 0 HD1 TYR A 7 7.574 4.302 -1.996 1.00 2.62 H new ATOM 0 HD2 TYR A 7 7.944 7.449 0.919 1.00 3.10 H new ATOM 0 HE1 TYR A 7 8.191 5.908 -3.791 1.00 3.50 H new ATOM 0 HE2 TYR A 7 8.548 9.044 -0.889 1.00 3.83 H new ATOM 0 HH TYR A 7 7.934 9.198 -3.505 1.00 4.65 H new ATOM 106 N GLU A 8 6.124 3.676 3.022 1.00 0.92 N ATOM 107 CA GLU A 8 6.203 2.979 4.293 1.00 1.07 C ATOM 108 C GLU A 8 4.887 2.249 4.550 1.00 1.15 C ATOM 109 O GLU A 8 4.849 1.192 5.173 1.00 1.34 O ATOM 110 CB GLU A 8 6.486 4.024 5.375 1.00 1.22 C ATOM 111 CG GLU A 8 7.423 3.528 6.475 1.00 1.62 C ATOM 112 CD GLU A 8 6.740 2.626 7.486 1.00 2.72 C ATOM 113 OE1 GLU A 8 5.509 2.730 7.650 1.00 4.07 O ATOM 114 OE2 GLU A 8 7.456 1.857 8.166 1.00 3.21 O ATOM 0 H GLU A 8 6.110 4.691 3.120 1.00 0.92 H new ATOM 0 HA GLU A 8 6.999 2.234 4.293 1.00 1.07 H new ATOM 0 HB2 GLU A 8 6.922 4.908 4.909 1.00 1.22 H new ATOM 0 HB3 GLU A 8 5.543 4.333 5.825 1.00 1.22 H new ATOM 0 HG2 GLU A 8 8.253 2.988 6.019 1.00 1.62 H new ATOM 0 HG3 GLU A 8 7.849 4.387 6.994 1.00 1.62 H new ATOM 121 N ILE A 9 3.810 2.832 4.019 1.00 1.15 N ATOM 122 CA ILE A 9 2.460 2.324 4.127 1.00 1.27 C ATOM 123 C ILE A 9 2.444 0.819 3.856 1.00 1.21 C ATOM 124 O ILE A 9 1.871 0.070 4.648 1.00 1.38 O ATOM 125 CB ILE A 9 1.519 3.157 3.241 1.00 1.48 C ATOM 126 CG1 ILE A 9 1.580 4.614 3.743 1.00 1.77 C ATOM 127 CG2 ILE A 9 0.090 2.607 3.311 1.00 1.54 C ATOM 128 CD1 ILE A 9 0.404 5.479 3.301 1.00 1.67 C ATOM 0 H ILE A 9 3.866 3.700 3.486 1.00 1.15 H new ATOM 0 HA ILE A 9 2.079 2.436 5.142 1.00 1.27 H new ATOM 0 HB ILE A 9 1.828 3.108 2.197 1.00 1.48 H new ATOM 0 HG12 ILE A 9 1.624 4.609 4.832 1.00 1.77 H new ATOM 0 HG13 ILE A 9 2.505 5.070 3.389 1.00 1.77 H new ATOM 0 HG21 ILE A 9 -0.563 3.208 2.678 1.00 1.54 H new ATOM 0 HG22 ILE A 9 0.080 1.574 2.964 1.00 1.54 H new ATOM 0 HG23 ILE A 9 -0.265 2.647 4.341 1.00 1.54 H new ATOM 0 HD11 ILE A 9 0.525 6.487 3.697 1.00 1.67 H new ATOM 0 HD12 ILE A 9 0.370 5.518 2.212 1.00 1.67 H new ATOM 0 HD13 ILE A 9 -0.525 5.051 3.678 1.00 1.67 H new ATOM 140 N LEU A 10 3.127 0.386 2.793 1.00 1.09 N ATOM 141 CA LEU A 10 3.500 -0.987 2.577 1.00 1.06 C ATOM 142 C LEU A 10 4.789 -1.375 3.313 1.00 1.09 C ATOM 143 O LEU A 10 4.826 -2.383 4.013 1.00 1.19 O ATOM 144 CB LEU A 10 3.476 -1.383 1.093 1.00 1.24 C ATOM 145 CG LEU A 10 2.947 -0.441 0.002 1.00 1.17 C ATOM 146 CD1 LEU A 10 1.487 -0.055 0.218 1.00 1.82 C ATOM 147 CD2 LEU A 10 3.836 0.759 -0.322 1.00 2.59 C ATOM 0 H LEU A 10 3.437 1.009 2.047 1.00 1.09 H new ATOM 0 HA LEU A 10 2.723 -1.596 3.039 1.00 1.06 H new ATOM 0 HB2 LEU A 10 4.501 -1.635 0.820 1.00 1.24 H new ATOM 0 HB3 LEU A 10 2.893 -2.301 1.023 1.00 1.24 H new ATOM 0 HG LEU A 10 2.991 -1.043 -0.906 1.00 1.17 H new ATOM 0 HD11 LEU A 10 1.165 0.612 -0.582 1.00 1.82 H new ATOM 0 HD12 LEU A 10 0.869 -0.953 0.213 1.00 1.82 H new ATOM 0 HD13 LEU A 10 1.383 0.452 1.177 1.00 1.82 H new ATOM 0 HD21 LEU A 10 3.369 1.357 -1.104 1.00 2.59 H new ATOM 0 HD22 LEU A 10 3.965 1.368 0.573 1.00 2.59 H new ATOM 0 HD23 LEU A 10 4.809 0.409 -0.666 1.00 2.59 H new ATOM 159 N GLY A 11 5.866 -0.609 3.164 1.00 1.28 N ATOM 160 CA GLY A 11 7.098 -0.868 3.896 1.00 1.38 C ATOM 161 C GLY A 11 8.067 -1.536 2.942 1.00 1.36 C ATOM 162 O GLY A 11 8.359 -2.735 3.039 1.00 1.41 O ATOM 0 H GLY A 11 5.909 0.198 2.541 1.00 1.28 H new ATOM 0 HA2 GLY A 11 7.518 0.062 4.279 1.00 1.38 H new ATOM 0 HA3 GLY A 11 6.905 -1.509 4.756 1.00 1.38 H new ATOM 166 N VAL A 12 8.522 -0.741 1.979 1.00 1.38 N ATOM 167 CA VAL A 12 9.458 -1.140 0.954 1.00 1.33 C ATOM 168 C VAL A 12 10.585 -0.114 0.917 1.00 1.36 C ATOM 169 O VAL A 12 10.505 0.936 1.552 1.00 1.44 O ATOM 170 CB VAL A 12 8.705 -1.296 -0.377 1.00 1.45 C ATOM 171 CG1 VAL A 12 8.498 0.007 -1.154 1.00 2.05 C ATOM 172 CG2 VAL A 12 9.295 -2.396 -1.253 1.00 1.38 C ATOM 0 H VAL A 12 8.233 0.234 1.895 1.00 1.38 H new ATOM 0 HA VAL A 12 9.913 -2.109 1.160 1.00 1.33 H new ATOM 0 HB VAL A 12 7.702 -1.609 -0.085 1.00 1.45 H new ATOM 0 HG11 VAL A 12 7.959 -0.202 -2.078 1.00 2.05 H new ATOM 0 HG12 VAL A 12 7.921 0.705 -0.547 1.00 2.05 H new ATOM 0 HG13 VAL A 12 9.467 0.447 -1.391 1.00 2.05 H new ATOM 0 HG21 VAL A 12 8.728 -2.466 -2.181 1.00 1.38 H new ATOM 0 HG22 VAL A 12 10.335 -2.162 -1.480 1.00 1.38 H new ATOM 0 HG23 VAL A 12 9.245 -3.348 -0.725 1.00 1.38 H new ATOM 182 N SER A 13 11.638 -0.439 0.184 1.00 1.43 N ATOM 183 CA SER A 13 12.924 0.220 0.248 1.00 1.76 C ATOM 184 C SER A 13 12.864 1.538 -0.543 1.00 2.14 C ATOM 185 O SER A 13 13.117 1.535 -1.748 1.00 3.16 O ATOM 186 CB SER A 13 13.949 -0.780 -0.319 1.00 2.05 C ATOM 187 OG SER A 13 14.851 -1.213 0.683 1.00 2.83 O ATOM 0 H SER A 13 11.615 -1.199 -0.496 1.00 1.43 H new ATOM 0 HA SER A 13 13.212 0.492 1.264 1.00 1.76 H new ATOM 0 HB2 SER A 13 13.428 -1.640 -0.739 1.00 2.05 H new ATOM 0 HB3 SER A 13 14.503 -0.314 -1.134 1.00 2.05 H new ATOM 0 HG SER A 13 15.489 -1.848 0.296 1.00 2.83 H new ATOM 193 N LYS A 14 12.540 2.656 0.116 1.00 1.74 N ATOM 194 CA LYS A 14 12.258 3.938 -0.495 1.00 1.97 C ATOM 195 C LYS A 14 11.277 3.743 -1.642 1.00 1.94 C ATOM 196 O LYS A 14 10.098 3.500 -1.406 1.00 2.65 O ATOM 197 CB LYS A 14 13.543 4.671 -0.909 1.00 2.74 C ATOM 198 CG LYS A 14 14.322 5.213 0.288 1.00 3.03 C ATOM 199 CD LYS A 14 15.608 5.858 -0.238 1.00 4.10 C ATOM 200 CE LYS A 14 16.193 6.840 0.781 1.00 4.11 C ATOM 201 NZ LYS A 14 17.523 7.305 0.357 1.00 5.39 N ATOM 0 H LYS A 14 12.467 2.682 1.133 1.00 1.74 H new ATOM 0 HA LYS A 14 11.786 4.592 0.238 1.00 1.97 H new ATOM 0 HB2 LYS A 14 14.180 3.990 -1.474 1.00 2.74 H new ATOM 0 HB3 LYS A 14 13.288 5.495 -1.575 1.00 2.74 H new ATOM 0 HG2 LYS A 14 13.724 5.944 0.833 1.00 3.03 H new ATOM 0 HG3 LYS A 14 14.556 4.409 0.986 1.00 3.03 H new ATOM 0 HD2 LYS A 14 16.341 5.083 -0.462 1.00 4.10 H new ATOM 0 HD3 LYS A 14 15.400 6.380 -1.172 1.00 4.10 H new ATOM 0 HE2 LYS A 14 15.524 7.693 0.895 1.00 4.11 H new ATOM 0 HE3 LYS A 14 16.265 6.359 1.756 1.00 4.11 H new ATOM 0 HZ1 LYS A 14 17.900 7.969 1.063 1.00 5.39 H new ATOM 0 HZ2 LYS A 14 18.164 6.491 0.271 1.00 5.39 H new ATOM 0 HZ3 LYS A 14 17.446 7.784 -0.563 1.00 5.39 H new ATOM 215 N THR A 15 11.762 3.829 -2.874 1.00 1.72 N ATOM 216 CA THR A 15 10.931 3.950 -4.050 1.00 1.80 C ATOM 217 C THR A 15 11.169 2.701 -4.894 1.00 1.67 C ATOM 218 O THR A 15 11.398 2.770 -6.099 1.00 1.86 O ATOM 219 CB THR A 15 11.244 5.305 -4.711 1.00 2.25 C ATOM 220 OG1 THR A 15 12.511 5.327 -5.337 1.00 2.57 O ATOM 221 CG2 THR A 15 11.311 6.395 -3.631 1.00 2.55 C ATOM 0 H THR A 15 12.761 3.816 -3.080 1.00 1.72 H new ATOM 0 HA THR A 15 9.859 3.975 -3.857 1.00 1.80 H new ATOM 0 HB THR A 15 10.457 5.470 -5.447 1.00 2.25 H new ATOM 0 HG1 THR A 15 12.661 6.207 -5.742 1.00 2.57 H new ATOM 0 HG21 THR A 15 11.533 7.355 -4.097 1.00 2.55 H new ATOM 0 HG22 THR A 15 10.353 6.455 -3.114 1.00 2.55 H new ATOM 0 HG23 THR A 15 12.095 6.150 -2.915 1.00 2.55 H new ATOM 229 N ALA A 16 11.195 1.554 -4.213 1.00 1.64 N ATOM 230 CA ALA A 16 11.288 0.260 -4.854 1.00 1.67 C ATOM 231 C ALA A 16 10.155 0.146 -5.865 1.00 1.47 C ATOM 232 O ALA A 16 9.040 0.587 -5.586 1.00 1.61 O ATOM 233 CB ALA A 16 11.204 -0.845 -3.805 1.00 2.00 C ATOM 0 H ALA A 16 11.151 1.507 -3.195 1.00 1.64 H new ATOM 0 HA ALA A 16 12.242 0.155 -5.370 1.00 1.67 H new ATOM 0 HB1 ALA A 16 11.275 -1.817 -4.294 1.00 2.00 H new ATOM 0 HB2 ALA A 16 12.024 -0.736 -3.095 1.00 2.00 H new ATOM 0 HB3 ALA A 16 10.254 -0.773 -3.276 1.00 2.00 H new ATOM 239 N GLU A 17 10.456 -0.405 -7.036 1.00 1.43 N ATOM 240 CA GLU A 17 9.493 -0.459 -8.116 1.00 1.33 C ATOM 241 C GLU A 17 8.299 -1.328 -7.726 1.00 1.21 C ATOM 242 O GLU A 17 8.359 -2.128 -6.785 1.00 1.17 O ATOM 243 CB GLU A 17 10.182 -0.977 -9.391 1.00 1.66 C ATOM 244 CG GLU A 17 9.793 -0.141 -10.621 1.00 1.97 C ATOM 245 CD GLU A 17 10.604 -0.461 -11.853 1.00 2.61 C ATOM 246 OE1 GLU A 17 11.554 -1.261 -11.738 1.00 2.90 O ATOM 247 OE2 GLU A 17 10.291 0.102 -12.920 1.00 3.75 O ATOM 0 H GLU A 17 11.362 -0.819 -7.256 1.00 1.43 H new ATOM 0 HA GLU A 17 9.111 0.542 -8.315 1.00 1.33 H new ATOM 0 HB2 GLU A 17 11.264 -0.949 -9.258 1.00 1.66 H new ATOM 0 HB3 GLU A 17 9.908 -2.019 -9.556 1.00 1.66 H new ATOM 0 HG2 GLU A 17 8.737 -0.302 -10.840 1.00 1.97 H new ATOM 0 HG3 GLU A 17 9.912 0.916 -10.383 1.00 1.97 H new ATOM 254 N GLU A 18 7.254 -1.246 -8.543 1.00 1.26 N ATOM 255 CA GLU A 18 5.972 -1.885 -8.323 1.00 1.20 C ATOM 256 C GLU A 18 6.173 -3.380 -8.066 1.00 1.10 C ATOM 257 O GLU A 18 5.529 -3.952 -7.193 1.00 1.01 O ATOM 258 CB GLU A 18 5.114 -1.627 -9.562 1.00 1.38 C ATOM 259 CG GLU A 18 3.719 -2.243 -9.469 1.00 2.68 C ATOM 260 CD GLU A 18 3.621 -3.615 -10.106 1.00 4.14 C ATOM 261 OE1 GLU A 18 4.662 -4.199 -10.461 1.00 5.15 O ATOM 262 OE2 GLU A 18 2.495 -4.130 -10.246 1.00 4.82 O ATOM 0 H GLU A 18 7.284 -0.710 -9.410 1.00 1.26 H new ATOM 0 HA GLU A 18 5.469 -1.479 -7.445 1.00 1.20 H new ATOM 0 HB2 GLU A 18 5.020 -0.552 -9.713 1.00 1.38 H new ATOM 0 HB3 GLU A 18 5.623 -2.028 -10.438 1.00 1.38 H new ATOM 0 HG2 GLU A 18 3.432 -2.317 -8.420 1.00 2.68 H new ATOM 0 HG3 GLU A 18 3.003 -1.576 -9.949 1.00 2.68 H new ATOM 269 N ARG A 19 7.123 -4.003 -8.768 1.00 1.16 N ATOM 270 CA ARG A 19 7.428 -5.416 -8.617 1.00 1.18 C ATOM 271 C ARG A 19 7.636 -5.797 -7.146 1.00 1.08 C ATOM 272 O ARG A 19 7.211 -6.877 -6.719 1.00 1.14 O ATOM 273 CB ARG A 19 8.670 -5.774 -9.453 1.00 1.36 C ATOM 274 CG ARG A 19 8.432 -6.943 -10.413 1.00 1.75 C ATOM 275 CD ARG A 19 7.960 -8.224 -9.714 1.00 2.35 C ATOM 276 NE ARG A 19 8.088 -9.401 -10.590 1.00 3.24 N ATOM 277 CZ ARG A 19 9.243 -10.026 -10.870 1.00 3.67 C ATOM 278 NH1 ARG A 19 10.381 -9.654 -10.284 1.00 3.62 N ATOM 279 NH2 ARG A 19 9.277 -11.031 -11.741 1.00 4.78 N ATOM 0 H ARG A 19 7.703 -3.531 -9.461 1.00 1.16 H new ATOM 0 HA ARG A 19 6.575 -5.988 -8.981 1.00 1.18 H new ATOM 0 HB2 ARG A 19 8.980 -4.899 -10.025 1.00 1.36 H new ATOM 0 HB3 ARG A 19 9.492 -6.024 -8.782 1.00 1.36 H new ATOM 0 HG2 ARG A 19 7.689 -6.648 -11.154 1.00 1.75 H new ATOM 0 HG3 ARG A 19 9.355 -7.153 -10.953 1.00 1.75 H new ATOM 0 HD2 ARG A 19 8.544 -8.380 -8.807 1.00 2.35 H new ATOM 0 HD3 ARG A 19 6.920 -8.110 -9.408 1.00 2.35 H new ATOM 0 HE ARG A 19 7.237 -9.768 -11.015 1.00 3.24 H new ATOM 0 HH11 ARG A 19 10.382 -8.886 -9.613 1.00 3.62 H new ATOM 0 HH12 ARG A 19 11.251 -10.138 -10.506 1.00 3.62 H new ATOM 0 HH21 ARG A 19 8.420 -11.334 -12.204 1.00 4.78 H new ATOM 0 HH22 ARG A 19 10.160 -11.498 -11.946 1.00 4.78 H new ATOM 293 N GLU A 20 8.317 -4.930 -6.387 1.00 1.00 N ATOM 294 CA GLU A 20 8.684 -5.170 -5.000 1.00 0.94 C ATOM 295 C GLU A 20 7.700 -4.469 -4.058 1.00 0.71 C ATOM 296 O GLU A 20 7.458 -4.943 -2.947 1.00 0.63 O ATOM 297 CB GLU A 20 10.119 -4.711 -4.763 1.00 1.25 C ATOM 298 CG GLU A 20 10.574 -5.105 -3.355 1.00 1.32 C ATOM 299 CD GLU A 20 12.064 -4.974 -3.200 1.00 1.75 C ATOM 300 OE1 GLU A 20 12.756 -5.792 -3.841 1.00 3.30 O ATOM 301 OE2 GLU A 20 12.512 -4.088 -2.447 1.00 1.91 O ATOM 0 H GLU A 20 8.632 -4.024 -6.735 1.00 1.00 H new ATOM 0 HA GLU A 20 8.630 -6.238 -4.788 1.00 0.94 H new ATOM 0 HB2 GLU A 20 10.779 -5.159 -5.505 1.00 1.25 H new ATOM 0 HB3 GLU A 20 10.188 -3.630 -4.886 1.00 1.25 H new ATOM 0 HG2 GLU A 20 10.074 -4.474 -2.620 1.00 1.32 H new ATOM 0 HG3 GLU A 20 10.275 -6.133 -3.149 1.00 1.32 H new ATOM 308 N ILE A 21 7.041 -3.405 -4.516 1.00 0.74 N ATOM 309 CA ILE A 21 5.877 -2.891 -3.797 1.00 0.69 C ATOM 310 C ILE A 21 4.922 -4.057 -3.605 1.00 0.65 C ATOM 311 O ILE A 21 4.343 -4.233 -2.538 1.00 0.68 O ATOM 312 CB ILE A 21 5.156 -1.796 -4.601 1.00 0.75 C ATOM 313 CG1 ILE A 21 6.007 -0.529 -4.724 1.00 0.92 C ATOM 314 CG2 ILE A 21 3.768 -1.460 -4.037 1.00 0.77 C ATOM 315 CD1 ILE A 21 5.986 0.270 -3.426 1.00 0.96 C ATOM 0 H ILE A 21 7.286 -2.892 -5.363 1.00 0.74 H new ATOM 0 HA ILE A 21 6.198 -2.457 -2.850 1.00 0.69 H new ATOM 0 HB ILE A 21 5.007 -2.208 -5.599 1.00 0.75 H new ATOM 0 HG12 ILE A 21 7.033 -0.799 -4.973 1.00 0.92 H new ATOM 0 HG13 ILE A 21 5.632 0.087 -5.541 1.00 0.92 H new ATOM 0 HG21 ILE A 21 3.307 -0.681 -4.645 1.00 0.77 H new ATOM 0 HG22 ILE A 21 3.142 -2.352 -4.055 1.00 0.77 H new ATOM 0 HG23 ILE A 21 3.868 -1.108 -3.010 1.00 0.77 H new ATOM 0 HD11 ILE A 21 6.598 1.165 -3.540 1.00 0.96 H new ATOM 0 HD12 ILE A 21 4.961 0.558 -3.193 1.00 0.96 H new ATOM 0 HD13 ILE A 21 6.384 -0.341 -2.616 1.00 0.96 H new ATOM 327 N ARG A 22 4.784 -4.881 -4.636 1.00 0.69 N ATOM 328 CA ARG A 22 3.850 -5.978 -4.636 1.00 0.74 C ATOM 329 C ARG A 22 4.306 -6.983 -3.571 1.00 0.67 C ATOM 330 O ARG A 22 3.460 -7.611 -2.937 1.00 0.73 O ATOM 331 CB ARG A 22 3.808 -6.579 -6.050 1.00 0.91 C ATOM 332 CG ARG A 22 2.372 -6.546 -6.589 1.00 1.18 C ATOM 333 CD ARG A 22 2.412 -6.419 -8.112 1.00 1.28 C ATOM 334 NE ARG A 22 2.775 -7.688 -8.751 1.00 2.64 N ATOM 335 CZ ARG A 22 3.257 -7.782 -9.994 1.00 3.83 C ATOM 336 NH1 ARG A 22 3.415 -6.690 -10.731 1.00 4.20 N ATOM 337 NH2 ARG A 22 3.596 -8.971 -10.478 1.00 5.33 N ATOM 0 H ARG A 22 5.325 -4.799 -5.497 1.00 0.69 H new ATOM 0 HA ARG A 22 2.836 -5.664 -4.387 1.00 0.74 H new ATOM 0 HB2 ARG A 22 4.467 -6.018 -6.713 1.00 0.91 H new ATOM 0 HB3 ARG A 22 4.174 -7.605 -6.029 1.00 0.91 H new ATOM 0 HG2 ARG A 22 1.841 -7.454 -6.301 1.00 1.18 H new ATOM 0 HG3 ARG A 22 1.827 -5.707 -6.156 1.00 1.18 H new ATOM 0 HD2 ARG A 22 1.438 -6.094 -8.476 1.00 1.28 H new ATOM 0 HD3 ARG A 22 3.131 -5.650 -8.395 1.00 1.28 H new ATOM 0 HE ARG A 22 2.653 -8.548 -8.216 1.00 2.64 H new ATOM 0 HH11 ARG A 22 3.168 -5.777 -10.349 1.00 4.20 H new ATOM 0 HH12 ARG A 22 3.783 -6.764 -11.679 1.00 4.20 H new ATOM 0 HH21 ARG A 22 3.488 -9.806 -9.902 1.00 5.33 H new ATOM 0 HH22 ARG A 22 3.964 -9.050 -11.426 1.00 5.33 H new ATOM 351 N LYS A 23 5.619 -7.147 -3.358 1.00 0.61 N ATOM 352 CA LYS A 23 6.139 -7.876 -2.222 1.00 0.63 C ATOM 353 C LYS A 23 5.636 -7.256 -0.923 1.00 0.59 C ATOM 354 O LYS A 23 5.015 -7.963 -0.138 1.00 0.62 O ATOM 355 CB LYS A 23 7.673 -7.990 -2.201 1.00 0.65 C ATOM 356 CG LYS A 23 8.177 -9.366 -2.636 1.00 1.36 C ATOM 357 CD LYS A 23 7.914 -9.576 -4.127 1.00 0.98 C ATOM 358 CE LYS A 23 8.649 -10.824 -4.628 1.00 1.56 C ATOM 359 NZ LYS A 23 7.979 -12.086 -4.257 1.00 3.28 N ATOM 0 H LYS A 23 6.340 -6.773 -3.975 1.00 0.61 H new ATOM 0 HA LYS A 23 5.764 -8.895 -2.320 1.00 0.63 H new ATOM 0 HB2 LYS A 23 8.097 -7.230 -2.857 1.00 0.65 H new ATOM 0 HB3 LYS A 23 8.034 -7.779 -1.194 1.00 0.65 H new ATOM 0 HG2 LYS A 23 9.244 -9.452 -2.432 1.00 1.36 H new ATOM 0 HG3 LYS A 23 7.678 -10.144 -2.058 1.00 1.36 H new ATOM 0 HD2 LYS A 23 6.843 -9.681 -4.303 1.00 0.98 H new ATOM 0 HD3 LYS A 23 8.244 -8.702 -4.688 1.00 0.98 H new ATOM 0 HE2 LYS A 23 8.738 -10.773 -5.713 1.00 1.56 H new ATOM 0 HE3 LYS A 23 9.662 -10.827 -4.225 1.00 1.56 H new ATOM 0 HZ1 LYS A 23 8.526 -12.891 -4.625 1.00 3.28 H new ATOM 0 HZ2 LYS A 23 7.917 -12.155 -3.221 1.00 3.28 H new ATOM 0 HZ3 LYS A 23 7.022 -12.103 -4.663 1.00 3.28 H new ATOM 373 N ALA A 24 5.916 -5.969 -0.677 1.00 0.60 N ATOM 374 CA ALA A 24 5.547 -5.321 0.578 1.00 0.63 C ATOM 375 C ALA A 24 4.056 -5.493 0.860 1.00 0.63 C ATOM 376 O ALA A 24 3.651 -5.971 1.921 1.00 0.67 O ATOM 377 CB ALA A 24 5.941 -3.852 0.547 1.00 0.72 C ATOM 0 H ALA A 24 6.399 -5.359 -1.336 1.00 0.60 H new ATOM 0 HA ALA A 24 6.091 -5.800 1.392 1.00 0.63 H new ATOM 0 HB1 ALA A 24 5.660 -3.380 1.489 1.00 0.72 H new ATOM 0 HB2 ALA A 24 7.018 -3.767 0.405 1.00 0.72 H new ATOM 0 HB3 ALA A 24 5.427 -3.355 -0.275 1.00 0.72 H new ATOM 383 N TYR A 25 3.253 -5.176 -0.145 1.00 0.64 N ATOM 384 CA TYR A 25 1.819 -5.361 -0.127 1.00 0.65 C ATOM 385 C TYR A 25 1.482 -6.811 0.218 1.00 0.65 C ATOM 386 O TYR A 25 0.669 -7.033 1.108 1.00 0.66 O ATOM 387 CB TYR A 25 1.271 -4.945 -1.497 1.00 0.75 C ATOM 388 CG TYR A 25 -0.115 -5.451 -1.840 1.00 0.73 C ATOM 389 CD1 TYR A 25 -1.230 -5.027 -1.096 1.00 1.76 C ATOM 390 CD2 TYR A 25 -0.291 -6.328 -2.927 1.00 2.27 C ATOM 391 CE1 TYR A 25 -2.511 -5.502 -1.418 1.00 1.62 C ATOM 392 CE2 TYR A 25 -1.576 -6.785 -3.260 1.00 2.64 C ATOM 393 CZ TYR A 25 -2.687 -6.363 -2.513 1.00 1.37 C ATOM 394 OH TYR A 25 -3.931 -6.772 -2.884 1.00 1.79 O ATOM 0 H TYR A 25 3.595 -4.772 -1.017 1.00 0.64 H new ATOM 0 HA TYR A 25 1.353 -4.742 0.639 1.00 0.65 H new ATOM 0 HB2 TYR A 25 1.261 -3.856 -1.547 1.00 0.75 H new ATOM 0 HB3 TYR A 25 1.963 -5.293 -2.264 1.00 0.75 H new ATOM 0 HD1 TYR A 25 -1.101 -4.336 -0.276 1.00 1.76 H new ATOM 0 HD2 TYR A 25 0.563 -6.649 -3.505 1.00 2.27 H new ATOM 0 HE1 TYR A 25 -3.362 -5.205 -0.823 1.00 1.62 H new ATOM 0 HE2 TYR A 25 -1.710 -7.461 -4.091 1.00 2.64 H new ATOM 0 HH TYR A 25 -3.862 -7.363 -3.662 1.00 1.79 H new ATOM 404 N LYS A 26 2.077 -7.806 -0.439 1.00 0.69 N ATOM 405 CA LYS A 26 1.789 -9.198 -0.141 1.00 0.77 C ATOM 406 C LYS A 26 2.129 -9.547 1.316 1.00 0.77 C ATOM 407 O LYS A 26 1.305 -10.139 2.012 1.00 0.88 O ATOM 408 CB LYS A 26 2.475 -10.137 -1.145 1.00 0.86 C ATOM 409 CG LYS A 26 2.054 -11.598 -0.913 1.00 1.80 C ATOM 410 CD LYS A 26 2.748 -12.575 -1.875 1.00 2.37 C ATOM 411 CE LYS A 26 2.194 -12.562 -3.307 1.00 3.02 C ATOM 412 NZ LYS A 26 0.759 -12.895 -3.390 1.00 3.66 N ATOM 0 H LYS A 26 2.762 -7.668 -1.182 1.00 0.69 H new ATOM 0 HA LYS A 26 0.715 -9.347 -0.252 1.00 0.77 H new ATOM 0 HB2 LYS A 26 2.218 -9.838 -2.161 1.00 0.86 H new ATOM 0 HB3 LYS A 26 3.557 -10.048 -1.050 1.00 0.86 H new ATOM 0 HG2 LYS A 26 2.286 -11.880 0.114 1.00 1.80 H new ATOM 0 HG3 LYS A 26 0.974 -11.684 -1.031 1.00 1.80 H new ATOM 0 HD2 LYS A 26 3.811 -12.338 -1.908 1.00 2.37 H new ATOM 0 HD3 LYS A 26 2.659 -13.585 -1.474 1.00 2.37 H new ATOM 0 HE2 LYS A 26 2.355 -11.575 -3.740 1.00 3.02 H new ATOM 0 HE3 LYS A 26 2.758 -13.272 -3.912 1.00 3.02 H new ATOM 0 HZ1 LYS A 26 0.499 -13.067 -4.382 1.00 3.66 H new ATOM 0 HZ2 LYS A 26 0.568 -13.750 -2.829 1.00 3.66 H new ATOM 0 HZ3 LYS A 26 0.197 -12.103 -3.017 1.00 3.66 H new ATOM 426 N ARG A 27 3.349 -9.245 1.771 1.00 0.72 N ATOM 427 CA ARG A 27 3.783 -9.631 3.111 1.00 0.76 C ATOM 428 C ARG A 27 2.877 -9.009 4.175 1.00 0.76 C ATOM 429 O ARG A 27 2.530 -9.668 5.154 1.00 0.89 O ATOM 430 CB ARG A 27 5.290 -9.414 3.352 1.00 0.93 C ATOM 431 CG ARG A 27 5.815 -7.983 3.175 1.00 1.83 C ATOM 432 CD ARG A 27 7.354 -7.947 3.252 1.00 2.28 C ATOM 433 NE ARG A 27 7.915 -6.621 2.902 1.00 3.75 N ATOM 434 CZ ARG A 27 8.840 -6.340 1.960 1.00 5.21 C ATOM 435 NH1 ARG A 27 9.316 -7.291 1.158 1.00 5.66 N ATOM 436 NH2 ARG A 27 9.298 -5.092 1.813 1.00 6.71 N ATOM 0 H ARG A 27 4.049 -8.736 1.231 1.00 0.72 H new ATOM 0 HA ARG A 27 3.666 -10.711 3.198 1.00 0.76 H new ATOM 0 HB2 ARG A 27 5.523 -9.739 4.366 1.00 0.93 H new ATOM 0 HB3 ARG A 27 5.841 -10.065 2.673 1.00 0.93 H new ATOM 0 HG2 ARG A 27 5.486 -7.587 2.214 1.00 1.83 H new ATOM 0 HG3 ARG A 27 5.393 -7.339 3.947 1.00 1.83 H new ATOM 0 HD2 ARG A 27 7.669 -8.215 4.260 1.00 2.28 H new ATOM 0 HD3 ARG A 27 7.765 -8.700 2.579 1.00 2.28 H new ATOM 0 HE ARG A 27 7.561 -5.827 3.436 1.00 3.75 H new ATOM 0 HH11 ARG A 27 8.982 -8.250 1.250 1.00 5.66 H new ATOM 0 HH12 ARG A 27 10.015 -7.060 0.452 1.00 5.66 H new ATOM 0 HH21 ARG A 27 8.948 -4.346 2.415 1.00 6.71 H new ATOM 0 HH22 ARG A 27 9.997 -4.886 1.099 1.00 6.71 H new ATOM 450 N LEU A 28 2.435 -7.768 3.973 1.00 0.64 N ATOM 451 CA LEU A 28 1.432 -7.203 4.860 1.00 0.59 C ATOM 452 C LEU A 28 0.076 -7.873 4.665 1.00 0.58 C ATOM 453 O LEU A 28 -0.615 -8.151 5.639 1.00 0.69 O ATOM 454 CB LEU A 28 1.296 -5.706 4.616 1.00 0.69 C ATOM 455 CG LEU A 28 2.245 -4.875 5.485 1.00 0.98 C ATOM 456 CD1 LEU A 28 2.232 -3.468 4.910 1.00 1.63 C ATOM 457 CD2 LEU A 28 1.774 -4.792 6.941 1.00 1.60 C ATOM 0 H LEU A 28 2.748 -7.152 3.222 1.00 0.64 H new ATOM 0 HA LEU A 28 1.761 -7.380 5.884 1.00 0.59 H new ATOM 0 HB2 LEU A 28 1.494 -5.494 3.565 1.00 0.69 H new ATOM 0 HB3 LEU A 28 0.268 -5.402 4.815 1.00 0.69 H new ATOM 0 HG LEU A 28 3.232 -5.337 5.480 1.00 0.98 H new ATOM 0 HD11 LEU A 28 2.895 -2.830 5.494 1.00 1.63 H new ATOM 0 HD12 LEU A 28 2.573 -3.495 3.875 1.00 1.63 H new ATOM 0 HD13 LEU A 28 1.218 -3.069 4.948 1.00 1.63 H new ATOM 0 HD21 LEU A 28 2.479 -4.193 7.518 1.00 1.60 H new ATOM 0 HD22 LEU A 28 0.788 -4.329 6.979 1.00 1.60 H new ATOM 0 HD23 LEU A 28 1.720 -5.795 7.364 1.00 1.60 H new ATOM 469 N ALA A 29 -0.343 -8.100 3.424 1.00 0.65 N ATOM 470 CA ALA A 29 -1.663 -8.629 3.126 1.00 0.84 C ATOM 471 C ALA A 29 -1.884 -9.932 3.885 1.00 0.95 C ATOM 472 O ALA A 29 -2.930 -10.102 4.495 1.00 1.15 O ATOM 473 CB ALA A 29 -1.866 -8.821 1.620 1.00 1.00 C ATOM 0 H ALA A 29 0.227 -7.921 2.597 1.00 0.65 H new ATOM 0 HA ALA A 29 -2.406 -7.903 3.456 1.00 0.84 H new ATOM 0 HB1 ALA A 29 -2.864 -9.218 1.435 1.00 1.00 H new ATOM 0 HB2 ALA A 29 -1.757 -7.862 1.113 1.00 1.00 H new ATOM 0 HB3 ALA A 29 -1.121 -9.520 1.239 1.00 1.00 H new ATOM 479 N MET A 30 -0.900 -10.833 3.897 1.00 0.94 N ATOM 480 CA MET A 30 -1.028 -12.049 4.688 1.00 1.18 C ATOM 481 C MET A 30 -1.190 -11.730 6.183 1.00 1.38 C ATOM 482 O MET A 30 -1.984 -12.366 6.870 1.00 1.86 O ATOM 483 CB MET A 30 0.099 -13.050 4.387 1.00 1.34 C ATOM 484 CG MET A 30 1.516 -12.531 4.644 1.00 2.03 C ATOM 485 SD MET A 30 2.849 -13.735 4.401 1.00 2.71 S ATOM 486 CE MET A 30 2.684 -14.072 2.636 1.00 2.74 C ATOM 0 H MET A 30 -0.026 -10.744 3.379 1.00 0.94 H new ATOM 0 HA MET A 30 -1.947 -12.552 4.388 1.00 1.18 H new ATOM 0 HB2 MET A 30 -0.059 -13.943 4.991 1.00 1.34 H new ATOM 0 HB3 MET A 30 0.024 -13.354 3.343 1.00 1.34 H new ATOM 0 HG2 MET A 30 1.696 -11.680 3.988 1.00 2.03 H new ATOM 0 HG3 MET A 30 1.568 -12.161 5.668 1.00 2.03 H new ATOM 0 HE1 MET A 30 3.540 -14.655 2.295 1.00 2.74 H new ATOM 0 HE2 MET A 30 1.767 -14.634 2.457 1.00 2.74 H new ATOM 0 HE3 MET A 30 2.645 -13.131 2.088 1.00 2.74 H new ATOM 496 N LYS A 31 -0.440 -10.761 6.713 1.00 1.19 N ATOM 497 CA LYS A 31 -0.553 -10.350 8.109 1.00 1.57 C ATOM 498 C LYS A 31 -1.979 -9.881 8.425 1.00 1.85 C ATOM 499 O LYS A 31 -2.541 -10.235 9.462 1.00 2.35 O ATOM 500 CB LYS A 31 0.449 -9.219 8.399 1.00 1.48 C ATOM 501 CG LYS A 31 0.570 -8.887 9.894 1.00 2.20 C ATOM 502 CD LYS A 31 1.875 -9.378 10.527 1.00 2.36 C ATOM 503 CE LYS A 31 2.011 -10.905 10.467 1.00 4.11 C ATOM 504 NZ LYS A 31 3.252 -11.363 11.116 1.00 4.98 N ATOM 0 H LYS A 31 0.261 -10.241 6.185 1.00 1.19 H new ATOM 0 HA LYS A 31 -0.326 -11.207 8.743 1.00 1.57 H new ATOM 0 HB2 LYS A 31 1.429 -9.503 8.016 1.00 1.48 H new ATOM 0 HB3 LYS A 31 0.143 -8.324 7.858 1.00 1.48 H new ATOM 0 HG2 LYS A 31 0.496 -7.807 10.025 1.00 2.20 H new ATOM 0 HG3 LYS A 31 -0.272 -9.331 10.426 1.00 2.20 H new ATOM 0 HD2 LYS A 31 2.720 -8.919 10.014 1.00 2.36 H new ATOM 0 HD3 LYS A 31 1.918 -9.052 11.566 1.00 2.36 H new ATOM 0 HE2 LYS A 31 1.152 -11.367 10.954 1.00 4.11 H new ATOM 0 HE3 LYS A 31 2.001 -11.232 9.427 1.00 4.11 H new ATOM 0 HZ1 LYS A 31 3.312 -12.400 11.057 1.00 4.98 H new ATOM 0 HZ2 LYS A 31 4.072 -10.941 10.635 1.00 4.98 H new ATOM 0 HZ3 LYS A 31 3.249 -11.072 12.115 1.00 4.98 H new ATOM 518 N TYR A 32 -2.519 -9.041 7.544 1.00 1.75 N ATOM 519 CA TYR A 32 -3.758 -8.298 7.742 1.00 2.32 C ATOM 520 C TYR A 32 -4.873 -8.902 6.877 1.00 2.67 C ATOM 521 O TYR A 32 -5.784 -8.191 6.454 1.00 3.45 O ATOM 522 CB TYR A 32 -3.486 -6.829 7.372 1.00 2.44 C ATOM 523 CG TYR A 32 -2.882 -6.026 8.505 1.00 1.80 C ATOM 524 CD1 TYR A 32 -3.697 -5.565 9.548 1.00 3.08 C ATOM 525 CD2 TYR A 32 -1.497 -5.760 8.524 1.00 2.56 C ATOM 526 CE1 TYR A 32 -3.140 -4.840 10.611 1.00 4.37 C ATOM 527 CE2 TYR A 32 -0.939 -5.031 9.591 1.00 3.82 C ATOM 528 CZ TYR A 32 -1.759 -4.583 10.640 1.00 4.58 C ATOM 529 OH TYR A 32 -1.217 -3.836 11.643 1.00 6.34 O ATOM 0 H TYR A 32 -2.088 -8.853 6.639 1.00 1.75 H new ATOM 0 HA TYR A 32 -4.089 -8.355 8.779 1.00 2.32 H new ATOM 0 HB2 TYR A 32 -2.814 -6.796 6.515 1.00 2.44 H new ATOM 0 HB3 TYR A 32 -4.420 -6.361 7.062 1.00 2.44 H new ATOM 0 HD1 TYR A 32 -4.757 -5.769 9.533 1.00 3.08 H new ATOM 0 HD2 TYR A 32 -0.866 -6.115 7.722 1.00 2.56 H new ATOM 0 HE1 TYR A 32 -3.773 -4.479 11.408 1.00 4.37 H new ATOM 0 HE2 TYR A 32 0.119 -4.816 9.603 1.00 3.82 H new ATOM 0 HH TYR A 32 -0.250 -3.759 11.507 1.00 6.34 H new ATOM 539 N HIS A 33 -4.800 -10.198 6.586 1.00 2.33 N ATOM 540 CA HIS A 33 -5.665 -10.797 5.579 1.00 2.76 C ATOM 541 C HIS A 33 -7.133 -10.670 5.995 1.00 3.23 C ATOM 542 O HIS A 33 -7.472 -11.121 7.090 1.00 3.37 O ATOM 543 CB HIS A 33 -5.285 -12.268 5.372 1.00 2.87 C ATOM 544 CG HIS A 33 -5.778 -12.834 4.065 1.00 3.44 C ATOM 545 ND1 HIS A 33 -7.003 -13.417 3.825 1.00 4.20 N ATOM 546 CD2 HIS A 33 -5.055 -12.888 2.903 1.00 4.03 C ATOM 547 CE1 HIS A 33 -6.999 -13.846 2.551 1.00 4.54 C ATOM 548 NE2 HIS A 33 -5.839 -13.536 1.941 1.00 4.51 N ATOM 0 H HIS A 33 -4.154 -10.849 7.032 1.00 2.33 H new ATOM 0 HA HIS A 33 -5.532 -10.267 4.636 1.00 2.76 H new ATOM 0 HB2 HIS A 33 -4.200 -12.365 5.416 1.00 2.87 H new ATOM 0 HB3 HIS A 33 -5.691 -12.860 6.192 1.00 2.87 H new ATOM 0 HD1 HIS A 33 -7.771 -13.507 4.491 1.00 4.20 H new ATOM 0 HD2 HIS A 33 -4.058 -12.500 2.755 1.00 4.03 H new ATOM 0 HE1 HIS A 33 -7.817 -14.370 2.079 1.00 4.54 H new ATOM 556 N PRO A 34 -8.018 -10.098 5.163 1.00 3.64 N ATOM 557 CA PRO A 34 -9.439 -10.120 5.448 1.00 4.10 C ATOM 558 C PRO A 34 -9.855 -11.588 5.452 1.00 4.15 C ATOM 559 O PRO A 34 -9.470 -12.333 4.549 1.00 4.57 O ATOM 560 CB PRO A 34 -10.104 -9.324 4.324 1.00 4.64 C ATOM 561 CG PRO A 34 -9.149 -9.548 3.152 1.00 4.54 C ATOM 562 CD PRO A 34 -7.778 -9.571 3.832 1.00 3.86 C ATOM 0 HA PRO A 34 -9.720 -9.681 6.405 1.00 4.10 H new ATOM 0 HB2 PRO A 34 -11.107 -9.690 4.106 1.00 4.64 H new ATOM 0 HB3 PRO A 34 -10.198 -8.267 4.575 1.00 4.64 H new ATOM 0 HG2 PRO A 34 -9.359 -10.483 2.632 1.00 4.54 H new ATOM 0 HG3 PRO A 34 -9.221 -8.750 2.413 1.00 4.54 H new ATOM 0 HD2 PRO A 34 -7.077 -10.198 3.282 1.00 3.86 H new ATOM 0 HD3 PRO A 34 -7.345 -8.572 3.877 1.00 3.86 H new ATOM 570 N ASP A 35 -10.556 -12.025 6.489 1.00 4.29 N ATOM 571 CA ASP A 35 -10.885 -13.422 6.725 1.00 4.36 C ATOM 572 C ASP A 35 -11.828 -13.437 7.922 1.00 4.04 C ATOM 573 O ASP A 35 -12.948 -12.944 7.822 1.00 5.10 O ATOM 574 CB ASP A 35 -9.601 -14.241 6.944 1.00 4.51 C ATOM 575 CG ASP A 35 -9.902 -15.667 7.327 1.00 4.83 C ATOM 576 OD1 ASP A 35 -10.625 -16.340 6.566 1.00 5.77 O ATOM 577 OD2 ASP A 35 -9.401 -16.081 8.393 1.00 4.82 O ATOM 0 H ASP A 35 -10.921 -11.400 7.208 1.00 4.29 H new ATOM 0 HA ASP A 35 -11.378 -13.888 5.872 1.00 4.36 H new ATOM 0 HB2 ASP A 35 -9.003 -14.228 6.033 1.00 4.51 H new ATOM 0 HB3 ASP A 35 -9.002 -13.774 7.725 1.00 4.51 H new ATOM 582 N ARG A 36 -11.370 -13.841 9.106 1.00 3.08 N ATOM 583 CA ARG A 36 -12.185 -13.765 10.315 1.00 2.90 C ATOM 584 C ARG A 36 -12.147 -12.333 10.871 1.00 2.95 C ATOM 585 O ARG A 36 -12.169 -12.129 12.083 1.00 3.36 O ATOM 586 CB ARG A 36 -11.696 -14.765 11.374 1.00 3.09 C ATOM 587 CG ARG A 36 -10.177 -14.720 11.545 1.00 3.68 C ATOM 588 CD ARG A 36 -9.708 -15.454 12.800 1.00 4.25 C ATOM 589 NE ARG A 36 -9.461 -16.873 12.525 1.00 4.11 N ATOM 590 CZ ARG A 36 -10.310 -17.897 12.664 1.00 4.44 C ATOM 591 NH1 ARG A 36 -11.527 -17.718 13.183 1.00 5.02 N ATOM 592 NH2 ARG A 36 -9.919 -19.107 12.271 1.00 5.30 N ATOM 0 H ARG A 36 -10.436 -14.225 9.253 1.00 3.08 H new ATOM 0 HA ARG A 36 -13.212 -14.026 10.061 1.00 2.90 H new ATOM 0 HB2 ARG A 36 -12.175 -14.546 12.328 1.00 3.09 H new ATOM 0 HB3 ARG A 36 -11.999 -15.772 11.089 1.00 3.09 H new ATOM 0 HG2 ARG A 36 -9.703 -15.164 10.670 1.00 3.68 H new ATOM 0 HG3 ARG A 36 -9.850 -13.681 11.592 1.00 3.68 H new ATOM 0 HD2 ARG A 36 -8.796 -14.990 13.176 1.00 4.25 H new ATOM 0 HD3 ARG A 36 -10.461 -15.358 13.583 1.00 4.25 H new ATOM 0 HE ARG A 36 -8.528 -17.108 12.186 1.00 4.11 H new ATOM 0 HH11 ARG A 36 -11.823 -16.788 13.481 1.00 5.02 H new ATOM 0 HH12 ARG A 36 -12.161 -18.511 13.281 1.00 5.02 H new ATOM 0 HH21 ARG A 36 -8.989 -19.238 11.874 1.00 5.30 H new ATOM 0 HH22 ARG A 36 -10.549 -19.903 12.367 1.00 5.30 H new ATOM 606 N ASN A 37 -12.082 -11.312 10.018 1.00 3.12 N ATOM 607 CA ASN A 37 -11.989 -9.923 10.459 1.00 3.34 C ATOM 608 C ASN A 37 -13.368 -9.363 10.806 1.00 3.45 C ATOM 609 O ASN A 37 -13.512 -8.157 10.986 1.00 3.76 O ATOM 610 CB ASN A 37 -11.298 -9.064 9.394 1.00 3.79 C ATOM 611 CG ASN A 37 -12.174 -8.882 8.162 1.00 5.22 C ATOM 612 OD1 ASN A 37 -12.054 -9.648 7.211 1.00 6.18 O ATOM 613 ND2 ASN A 37 -13.066 -7.902 8.173 1.00 6.21 N ATOM 0 H ASN A 37 -12.092 -11.425 9.004 1.00 3.12 H new ATOM 0 HA ASN A 37 -11.383 -9.894 11.365 1.00 3.34 H new ATOM 0 HB2 ASN A 37 -11.055 -8.088 9.815 1.00 3.79 H new ATOM 0 HB3 ASN A 37 -10.356 -9.530 9.105 1.00 3.79 H new ATOM 0 HD21 ASN A 37 -13.683 -7.765 7.372 1.00 6.21 H new ATOM 0 HD22 ASN A 37 -13.136 -7.285 8.982 1.00 6.21 H new ATOM 620 N GLN A 38 -14.396 -10.210 10.897 1.00 3.61 N ATOM 621 CA GLN A 38 -15.748 -9.788 11.210 1.00 3.96 C ATOM 622 C GLN A 38 -15.867 -9.541 12.710 1.00 3.47 C ATOM 623 O GLN A 38 -16.534 -10.273 13.438 1.00 4.13 O ATOM 624 CB GLN A 38 -16.742 -10.835 10.677 1.00 4.95 C ATOM 625 CG GLN A 38 -18.117 -10.216 10.393 1.00 6.21 C ATOM 626 CD GLN A 38 -18.096 -9.317 9.159 1.00 7.70 C ATOM 627 OE1 GLN A 38 -17.085 -9.204 8.461 1.00 8.37 O ATOM 628 NE2 GLN A 38 -19.197 -8.643 8.873 1.00 8.76 N ATOM 0 H GLN A 38 -14.304 -11.216 10.753 1.00 3.61 H new ATOM 0 HA GLN A 38 -15.990 -8.846 10.719 1.00 3.96 H new ATOM 0 HB2 GLN A 38 -16.347 -11.280 9.764 1.00 4.95 H new ATOM 0 HB3 GLN A 38 -16.848 -11.640 11.404 1.00 4.95 H new ATOM 0 HG2 GLN A 38 -18.850 -11.010 10.250 1.00 6.21 H new ATOM 0 HG3 GLN A 38 -18.439 -9.637 11.258 1.00 6.21 H new ATOM 0 HE21 GLN A 38 -20.025 -8.747 9.459 1.00 8.76 H new ATOM 0 HE22 GLN A 38 -19.218 -8.019 8.066 1.00 8.76 H new ATOM 637 N GLY A 39 -15.187 -8.502 13.164 1.00 3.17 N ATOM 638 CA GLY A 39 -15.007 -8.175 14.558 1.00 3.23 C ATOM 639 C GLY A 39 -13.996 -7.045 14.584 1.00 2.88 C ATOM 640 O GLY A 39 -14.315 -5.911 14.935 1.00 2.98 O ATOM 0 H GLY A 39 -14.728 -7.838 12.540 1.00 3.17 H new ATOM 0 HA2 GLY A 39 -15.949 -7.869 15.014 1.00 3.23 H new ATOM 0 HA3 GLY A 39 -14.646 -9.037 15.119 1.00 3.23 H new ATOM 644 N ASP A 40 -12.787 -7.357 14.122 1.00 2.59 N ATOM 645 CA ASP A 40 -11.686 -6.426 14.094 1.00 2.42 C ATOM 646 C ASP A 40 -11.969 -5.360 13.036 1.00 2.30 C ATOM 647 O ASP A 40 -12.213 -5.692 11.874 1.00 3.11 O ATOM 648 CB ASP A 40 -10.348 -7.140 13.877 1.00 2.41 C ATOM 649 CG ASP A 40 -9.209 -6.220 14.271 1.00 2.62 C ATOM 650 OD1 ASP A 40 -9.198 -5.063 13.809 1.00 3.05 O ATOM 651 OD2 ASP A 40 -8.332 -6.659 15.057 1.00 3.48 O ATOM 0 H ASP A 40 -12.552 -8.279 13.754 1.00 2.59 H new ATOM 0 HA ASP A 40 -11.597 -5.934 15.062 1.00 2.42 H new ATOM 0 HB2 ASP A 40 -10.312 -8.054 14.470 1.00 2.41 H new ATOM 0 HB3 ASP A 40 -10.247 -7.434 12.832 1.00 2.41 H new ATOM 656 N LYS A 41 -12.033 -4.099 13.442 1.00 2.00 N ATOM 657 CA LYS A 41 -12.392 -2.983 12.591 1.00 1.87 C ATOM 658 C LYS A 41 -11.111 -2.324 12.090 1.00 1.58 C ATOM 659 O LYS A 41 -10.925 -2.123 10.888 1.00 1.40 O ATOM 660 CB LYS A 41 -13.282 -2.022 13.375 1.00 2.13 C ATOM 661 CG LYS A 41 -14.320 -1.376 12.456 1.00 2.73 C ATOM 662 CD LYS A 41 -13.759 -0.256 11.568 1.00 3.68 C ATOM 663 CE LYS A 41 -14.936 0.589 11.053 1.00 4.25 C ATOM 664 NZ LYS A 41 -14.523 1.687 10.160 1.00 5.64 N ATOM 0 H LYS A 41 -11.830 -3.821 14.402 1.00 2.00 H new ATOM 0 HA LYS A 41 -12.960 -3.311 11.721 1.00 1.87 H new ATOM 0 HB2 LYS A 41 -13.785 -2.558 14.180 1.00 2.13 H new ATOM 0 HB3 LYS A 41 -12.670 -1.249 13.841 1.00 2.13 H new ATOM 0 HG2 LYS A 41 -14.756 -2.146 11.819 1.00 2.73 H new ATOM 0 HG3 LYS A 41 -15.128 -0.972 13.066 1.00 2.73 H new ATOM 0 HD2 LYS A 41 -13.065 0.365 12.134 1.00 3.68 H new ATOM 0 HD3 LYS A 41 -13.201 -0.678 10.732 1.00 3.68 H new ATOM 0 HE2 LYS A 41 -15.633 -0.059 10.522 1.00 4.25 H new ATOM 0 HE3 LYS A 41 -15.474 1.006 11.904 1.00 4.25 H new ATOM 0 HZ1 LYS A 41 -15.363 2.216 9.849 1.00 5.64 H new ATOM 0 HZ2 LYS A 41 -13.880 2.326 10.670 1.00 5.64 H new ATOM 0 HZ3 LYS A 41 -14.035 1.294 9.330 1.00 5.64 H new ATOM 678 N GLU A 42 -10.225 -1.968 13.017 1.00 1.64 N ATOM 679 CA GLU A 42 -9.006 -1.269 12.678 1.00 1.53 C ATOM 680 C GLU A 42 -8.125 -2.111 11.764 1.00 1.37 C ATOM 681 O GLU A 42 -7.573 -1.563 10.824 1.00 1.20 O ATOM 682 CB GLU A 42 -8.275 -0.775 13.927 1.00 1.90 C ATOM 683 CG GLU A 42 -9.149 0.242 14.669 1.00 3.20 C ATOM 684 CD GLU A 42 -8.334 0.989 15.691 1.00 3.88 C ATOM 685 OE1 GLU A 42 -7.980 0.391 16.724 1.00 4.05 O ATOM 686 OE2 GLU A 42 -8.053 2.179 15.458 1.00 4.82 O ATOM 0 H GLU A 42 -10.337 -2.157 14.013 1.00 1.64 H new ATOM 0 HA GLU A 42 -9.273 -0.376 12.113 1.00 1.53 H new ATOM 0 HB2 GLU A 42 -8.044 -1.616 14.581 1.00 1.90 H new ATOM 0 HB3 GLU A 42 -7.326 -0.318 13.648 1.00 1.90 H new ATOM 0 HG2 GLU A 42 -9.584 0.944 13.958 1.00 3.20 H new ATOM 0 HG3 GLU A 42 -9.977 -0.270 15.159 1.00 3.20 H new ATOM 693 N ALA A 43 -7.992 -3.420 11.978 1.00 1.49 N ATOM 694 CA ALA A 43 -7.260 -4.286 11.083 1.00 1.47 C ATOM 695 C ALA A 43 -7.793 -4.206 9.653 1.00 1.21 C ATOM 696 O ALA A 43 -7.037 -4.298 8.684 1.00 1.08 O ATOM 697 CB ALA A 43 -7.272 -5.725 11.589 1.00 1.76 C ATOM 0 H ALA A 43 -8.394 -3.901 12.782 1.00 1.49 H new ATOM 0 HA ALA A 43 -6.227 -3.937 11.064 1.00 1.47 H new ATOM 0 HB1 ALA A 43 -6.715 -6.358 10.899 1.00 1.76 H new ATOM 0 HB2 ALA A 43 -6.809 -5.768 12.575 1.00 1.76 H new ATOM 0 HB3 ALA A 43 -8.301 -6.079 11.656 1.00 1.76 H new ATOM 703 N GLU A 44 -9.112 -4.081 9.519 1.00 1.22 N ATOM 704 CA GLU A 44 -9.782 -3.971 8.238 1.00 1.10 C ATOM 705 C GLU A 44 -9.383 -2.626 7.615 1.00 0.84 C ATOM 706 O GLU A 44 -8.919 -2.563 6.481 1.00 0.76 O ATOM 707 CB GLU A 44 -11.295 -4.161 8.474 1.00 1.33 C ATOM 708 CG GLU A 44 -12.055 -4.779 7.293 1.00 1.64 C ATOM 709 CD GLU A 44 -12.506 -3.727 6.313 1.00 1.74 C ATOM 710 OE1 GLU A 44 -13.404 -2.940 6.686 1.00 2.62 O ATOM 711 OE2 GLU A 44 -11.946 -3.650 5.201 1.00 2.80 O ATOM 0 H GLU A 44 -9.750 -4.054 10.315 1.00 1.22 H new ATOM 0 HA GLU A 44 -9.489 -4.739 7.523 1.00 1.10 H new ATOM 0 HB2 GLU A 44 -11.436 -4.794 9.350 1.00 1.33 H new ATOM 0 HB3 GLU A 44 -11.737 -3.192 8.706 1.00 1.33 H new ATOM 0 HG2 GLU A 44 -11.415 -5.500 6.785 1.00 1.64 H new ATOM 0 HG3 GLU A 44 -12.921 -5.327 7.664 1.00 1.64 H new ATOM 718 N ALA A 45 -9.483 -1.538 8.377 1.00 0.83 N ATOM 719 CA ALA A 45 -9.046 -0.227 7.943 1.00 0.76 C ATOM 720 C ALA A 45 -7.565 -0.214 7.579 1.00 0.64 C ATOM 721 O ALA A 45 -7.152 0.428 6.615 1.00 0.61 O ATOM 722 CB ALA A 45 -9.385 0.819 9.007 1.00 0.93 C ATOM 0 H ALA A 45 -9.874 -1.550 9.319 1.00 0.83 H new ATOM 0 HA ALA A 45 -9.586 0.030 7.031 1.00 0.76 H new ATOM 0 HB1 ALA A 45 -9.052 1.801 8.671 1.00 0.93 H new ATOM 0 HB2 ALA A 45 -10.463 0.837 9.169 1.00 0.93 H new ATOM 0 HB3 ALA A 45 -8.882 0.565 9.940 1.00 0.93 H new ATOM 728 N LYS A 46 -6.757 -0.948 8.332 1.00 0.68 N ATOM 729 CA LYS A 46 -5.330 -0.996 8.106 1.00 0.67 C ATOM 730 C LYS A 46 -5.083 -1.659 6.756 1.00 0.61 C ATOM 731 O LYS A 46 -4.327 -1.154 5.930 1.00 0.57 O ATOM 732 CB LYS A 46 -4.613 -1.710 9.262 1.00 0.88 C ATOM 733 CG LYS A 46 -3.143 -1.288 9.411 1.00 1.02 C ATOM 734 CD LYS A 46 -2.995 0.131 9.991 1.00 2.55 C ATOM 735 CE LYS A 46 -2.687 1.207 8.939 1.00 3.90 C ATOM 736 NZ LYS A 46 -1.289 1.195 8.474 1.00 4.48 N ATOM 0 H LYS A 46 -7.076 -1.522 9.112 1.00 0.68 H new ATOM 0 HA LYS A 46 -4.914 0.011 8.079 1.00 0.67 H new ATOM 0 HB2 LYS A 46 -5.141 -1.502 10.193 1.00 0.88 H new ATOM 0 HB3 LYS A 46 -4.661 -2.787 9.102 1.00 0.88 H new ATOM 0 HG2 LYS A 46 -2.628 -1.998 10.059 1.00 1.02 H new ATOM 0 HG3 LYS A 46 -2.655 -1.332 8.437 1.00 1.02 H new ATOM 0 HD2 LYS A 46 -3.915 0.398 10.510 1.00 2.55 H new ATOM 0 HD3 LYS A 46 -2.199 0.127 10.735 1.00 2.55 H new ATOM 0 HE2 LYS A 46 -3.347 1.066 8.083 1.00 3.90 H new ATOM 0 HE3 LYS A 46 -2.913 2.188 9.358 1.00 3.90 H new ATOM 0 HZ1 LYS A 46 -1.172 1.888 7.707 1.00 4.48 H new ATOM 0 HZ2 LYS A 46 -0.659 1.443 9.263 1.00 4.48 H new ATOM 0 HZ3 LYS A 46 -1.048 0.246 8.123 1.00 4.48 H new ATOM 750 N PHE A 47 -5.768 -2.780 6.525 1.00 0.74 N ATOM 751 CA PHE A 47 -5.781 -3.436 5.232 1.00 0.81 C ATOM 752 C PHE A 47 -6.182 -2.454 4.123 1.00 0.73 C ATOM 753 O PHE A 47 -5.645 -2.550 3.019 1.00 0.85 O ATOM 754 CB PHE A 47 -6.680 -4.678 5.295 1.00 1.06 C ATOM 755 CG PHE A 47 -6.853 -5.418 3.988 1.00 1.17 C ATOM 756 CD1 PHE A 47 -5.767 -6.102 3.411 1.00 2.16 C ATOM 757 CD2 PHE A 47 -8.128 -5.501 3.401 1.00 2.23 C ATOM 758 CE1 PHE A 47 -5.965 -6.894 2.267 1.00 2.35 C ATOM 759 CE2 PHE A 47 -8.319 -6.273 2.244 1.00 2.59 C ATOM 760 CZ PHE A 47 -7.246 -6.992 1.695 1.00 2.00 C ATOM 0 H PHE A 47 -6.327 -3.253 7.235 1.00 0.74 H new ATOM 0 HA PHE A 47 -4.776 -3.775 4.980 1.00 0.81 H new ATOM 0 HB2 PHE A 47 -6.268 -5.367 6.032 1.00 1.06 H new ATOM 0 HB3 PHE A 47 -7.663 -4.376 5.656 1.00 1.06 H new ATOM 0 HD1 PHE A 47 -4.782 -6.018 3.847 1.00 2.16 H new ATOM 0 HD2 PHE A 47 -8.960 -4.971 3.840 1.00 2.23 H new ATOM 0 HE1 PHE A 47 -5.134 -7.427 1.828 1.00 2.35 H new ATOM 0 HE2 PHE A 47 -9.292 -6.314 1.776 1.00 2.59 H new ATOM 0 HZ PHE A 47 -7.404 -7.622 0.832 1.00 2.00 H new ATOM 770 N LYS A 48 -7.082 -1.496 4.391 1.00 0.66 N ATOM 771 CA LYS A 48 -7.453 -0.541 3.361 1.00 0.74 C ATOM 772 C LYS A 48 -6.235 0.273 2.959 1.00 0.77 C ATOM 773 O LYS A 48 -5.910 0.258 1.783 1.00 1.11 O ATOM 774 CB LYS A 48 -8.621 0.376 3.731 1.00 0.79 C ATOM 775 CG LYS A 48 -9.909 -0.418 3.947 1.00 0.86 C ATOM 776 CD LYS A 48 -10.964 0.495 4.593 1.00 1.01 C ATOM 777 CE LYS A 48 -11.946 -0.261 5.496 1.00 2.07 C ATOM 778 NZ LYS A 48 -12.781 -1.228 4.770 1.00 2.66 N ATOM 0 H LYS A 48 -7.550 -1.371 5.289 1.00 0.66 H new ATOM 0 HA LYS A 48 -7.815 -1.129 2.517 1.00 0.74 H new ATOM 0 HB2 LYS A 48 -8.377 0.930 4.638 1.00 0.79 H new ATOM 0 HB3 LYS A 48 -8.773 1.110 2.940 1.00 0.79 H new ATOM 0 HG2 LYS A 48 -10.277 -0.803 2.996 1.00 0.86 H new ATOM 0 HG3 LYS A 48 -9.716 -1.280 4.586 1.00 0.86 H new ATOM 0 HD2 LYS A 48 -10.460 1.264 5.179 1.00 1.01 H new ATOM 0 HD3 LYS A 48 -11.522 1.006 3.809 1.00 1.01 H new ATOM 0 HE2 LYS A 48 -11.386 -0.785 6.270 1.00 2.07 H new ATOM 0 HE3 LYS A 48 -12.591 0.458 6.001 1.00 2.07 H new ATOM 0 HZ1 LYS A 48 -13.542 -1.566 5.393 1.00 2.66 H new ATOM 0 HZ2 LYS A 48 -13.196 -0.769 3.934 1.00 2.66 H new ATOM 0 HZ3 LYS A 48 -12.197 -2.034 4.468 1.00 2.66 H new ATOM 792 N GLU A 49 -5.547 0.939 3.896 1.00 0.58 N ATOM 793 CA GLU A 49 -4.389 1.760 3.560 1.00 0.66 C ATOM 794 C GLU A 49 -3.436 0.994 2.650 1.00 0.65 C ATOM 795 O GLU A 49 -3.001 1.481 1.608 1.00 0.81 O ATOM 796 CB GLU A 49 -3.590 2.125 4.814 1.00 0.81 C ATOM 797 CG GLU A 49 -4.149 3.221 5.722 1.00 1.47 C ATOM 798 CD GLU A 49 -3.118 3.605 6.773 1.00 1.59 C ATOM 799 OE1 GLU A 49 -2.005 3.035 6.750 1.00 2.43 O ATOM 800 OE2 GLU A 49 -3.445 4.402 7.673 1.00 2.21 O ATOM 0 H GLU A 49 -5.776 0.922 4.890 1.00 0.58 H new ATOM 0 HA GLU A 49 -4.772 2.655 3.070 1.00 0.66 H new ATOM 0 HB2 GLU A 49 -3.474 1.221 5.412 1.00 0.81 H new ATOM 0 HB3 GLU A 49 -2.592 2.428 4.499 1.00 0.81 H new ATOM 0 HG2 GLU A 49 -4.417 4.095 5.128 1.00 1.47 H new ATOM 0 HG3 GLU A 49 -5.061 2.873 6.206 1.00 1.47 H new ATOM 807 N ILE A 50 -3.082 -0.210 3.089 1.00 0.52 N ATOM 808 CA ILE A 50 -2.062 -1.002 2.435 1.00 0.58 C ATOM 809 C ILE A 50 -2.540 -1.333 1.017 1.00 0.78 C ATOM 810 O ILE A 50 -1.767 -1.232 0.063 1.00 0.86 O ATOM 811 CB ILE A 50 -1.725 -2.240 3.288 1.00 0.60 C ATOM 812 CG1 ILE A 50 -1.383 -1.856 4.746 1.00 0.53 C ATOM 813 CG2 ILE A 50 -0.519 -2.977 2.681 1.00 0.80 C ATOM 814 CD1 ILE A 50 -1.638 -3.019 5.708 1.00 0.73 C ATOM 0 H ILE A 50 -3.497 -0.658 3.906 1.00 0.52 H new ATOM 0 HA ILE A 50 -1.128 -0.449 2.341 1.00 0.58 H new ATOM 0 HB ILE A 50 -2.606 -2.882 3.294 1.00 0.60 H new ATOM 0 HG12 ILE A 50 -0.337 -1.554 4.808 1.00 0.53 H new ATOM 0 HG13 ILE A 50 -1.982 -0.996 5.047 1.00 0.53 H new ATOM 0 HG21 ILE A 50 -0.284 -3.852 3.287 1.00 0.80 H new ATOM 0 HG22 ILE A 50 -0.759 -3.293 1.666 1.00 0.80 H new ATOM 0 HG23 ILE A 50 0.342 -2.309 2.659 1.00 0.80 H new ATOM 0 HD11 ILE A 50 -1.387 -2.713 6.724 1.00 0.73 H new ATOM 0 HD12 ILE A 50 -2.689 -3.303 5.664 1.00 0.73 H new ATOM 0 HD13 ILE A 50 -1.020 -3.870 5.422 1.00 0.73 H new ATOM 826 N LYS A 51 -3.816 -1.701 0.858 1.00 0.90 N ATOM 827 CA LYS A 51 -4.362 -1.939 -0.466 1.00 1.09 C ATOM 828 C LYS A 51 -4.334 -0.651 -1.294 1.00 1.12 C ATOM 829 O LYS A 51 -3.990 -0.683 -2.470 1.00 1.23 O ATOM 830 CB LYS A 51 -5.790 -2.492 -0.348 1.00 1.19 C ATOM 831 CG LYS A 51 -6.300 -2.961 -1.716 1.00 1.61 C ATOM 832 CD LYS A 51 -7.749 -3.464 -1.668 1.00 2.48 C ATOM 833 CE LYS A 51 -8.789 -2.376 -1.353 1.00 3.05 C ATOM 834 NZ LYS A 51 -8.723 -1.218 -2.271 1.00 3.02 N ATOM 0 H LYS A 51 -4.476 -1.837 1.624 1.00 0.90 H new ATOM 0 HA LYS A 51 -3.748 -2.679 -0.980 1.00 1.09 H new ATOM 0 HB2 LYS A 51 -5.807 -3.323 0.357 1.00 1.19 H new ATOM 0 HB3 LYS A 51 -6.452 -1.723 0.049 1.00 1.19 H new ATOM 0 HG2 LYS A 51 -6.229 -2.138 -2.427 1.00 1.61 H new ATOM 0 HG3 LYS A 51 -5.655 -3.758 -2.086 1.00 1.61 H new ATOM 0 HD2 LYS A 51 -7.995 -3.918 -2.628 1.00 2.48 H new ATOM 0 HD3 LYS A 51 -7.823 -4.249 -0.916 1.00 2.48 H new ATOM 0 HE2 LYS A 51 -9.787 -2.812 -1.401 1.00 3.05 H new ATOM 0 HE3 LYS A 51 -8.642 -2.029 -0.330 1.00 3.05 H new ATOM 0 HZ1 LYS A 51 -9.521 -0.579 -2.081 1.00 3.02 H new ATOM 0 HZ2 LYS A 51 -7.829 -0.708 -2.123 1.00 3.02 H new ATOM 0 HZ3 LYS A 51 -8.773 -1.552 -3.255 1.00 3.02 H new ATOM 848 N GLU A 52 -4.767 0.456 -0.700 1.00 1.09 N ATOM 849 CA GLU A 52 -5.072 1.707 -1.365 1.00 1.22 C ATOM 850 C GLU A 52 -3.783 2.308 -1.914 1.00 1.05 C ATOM 851 O GLU A 52 -3.708 2.633 -3.092 1.00 1.16 O ATOM 852 CB GLU A 52 -5.794 2.618 -0.357 1.00 1.38 C ATOM 853 CG GLU A 52 -6.661 3.710 -0.997 1.00 1.83 C ATOM 854 CD GLU A 52 -5.922 4.999 -1.271 1.00 1.76 C ATOM 855 OE1 GLU A 52 -5.010 5.343 -0.496 1.00 2.71 O ATOM 856 OE2 GLU A 52 -6.331 5.708 -2.210 1.00 2.52 O ATOM 0 H GLU A 52 -4.921 0.502 0.307 1.00 1.09 H new ATOM 0 HA GLU A 52 -5.736 1.568 -2.218 1.00 1.22 H new ATOM 0 HB2 GLU A 52 -6.423 2.002 0.285 1.00 1.38 H new ATOM 0 HB3 GLU A 52 -5.050 3.091 0.284 1.00 1.38 H new ATOM 0 HG2 GLU A 52 -7.071 3.332 -1.934 1.00 1.83 H new ATOM 0 HG3 GLU A 52 -7.506 3.920 -0.341 1.00 1.83 H new ATOM 863 N ALA A 53 -2.751 2.396 -1.070 1.00 0.87 N ATOM 864 CA ALA A 53 -1.413 2.795 -1.488 1.00 0.88 C ATOM 865 C ALA A 53 -1.002 1.981 -2.707 1.00 0.85 C ATOM 866 O ALA A 53 -0.671 2.532 -3.751 1.00 1.04 O ATOM 867 CB ALA A 53 -0.415 2.564 -0.349 1.00 0.91 C ATOM 0 H ALA A 53 -2.825 2.191 -0.074 1.00 0.87 H new ATOM 0 HA ALA A 53 -1.417 3.855 -1.742 1.00 0.88 H new ATOM 0 HB1 ALA A 53 0.582 2.865 -0.672 1.00 0.91 H new ATOM 0 HB2 ALA A 53 -0.710 3.155 0.518 1.00 0.91 H new ATOM 0 HB3 ALA A 53 -0.406 1.507 -0.082 1.00 0.91 H new ATOM 873 N TYR A 54 -1.027 0.658 -2.572 1.00 0.75 N ATOM 874 CA TYR A 54 -0.641 -0.226 -3.654 1.00 0.85 C ATOM 875 C TYR A 54 -1.442 0.084 -4.926 1.00 0.99 C ATOM 876 O TYR A 54 -0.865 0.209 -6.002 1.00 1.09 O ATOM 877 CB TYR A 54 -0.787 -1.675 -3.179 1.00 1.01 C ATOM 878 CG TYR A 54 -0.736 -2.704 -4.284 1.00 0.98 C ATOM 879 CD1 TYR A 54 0.324 -2.696 -5.207 1.00 2.12 C ATOM 880 CD2 TYR A 54 -1.806 -3.599 -4.452 1.00 1.72 C ATOM 881 CE1 TYR A 54 0.313 -3.581 -6.294 1.00 2.19 C ATOM 882 CE2 TYR A 54 -1.811 -4.485 -5.539 1.00 1.90 C ATOM 883 CZ TYR A 54 -0.782 -4.432 -6.489 1.00 1.37 C ATOM 884 OH TYR A 54 -0.802 -5.281 -7.549 1.00 1.76 O ATOM 0 H TYR A 54 -1.313 0.178 -1.718 1.00 0.75 H new ATOM 0 HA TYR A 54 0.403 -0.068 -3.923 1.00 0.85 H new ATOM 0 HB2 TYR A 54 0.005 -1.891 -2.462 1.00 1.01 H new ATOM 0 HB3 TYR A 54 -1.734 -1.777 -2.648 1.00 1.01 H new ATOM 0 HD1 TYR A 54 1.147 -2.008 -5.079 1.00 2.12 H new ATOM 0 HD2 TYR A 54 -2.623 -3.605 -3.746 1.00 1.72 H new ATOM 0 HE1 TYR A 54 1.147 -3.607 -6.980 1.00 2.19 H new ATOM 0 HE2 TYR A 54 -2.607 -5.207 -5.644 1.00 1.90 H new ATOM 0 HH TYR A 54 -1.632 -5.801 -7.536 1.00 1.76 H new ATOM 894 N GLU A 55 -2.761 0.224 -4.812 1.00 1.18 N ATOM 895 CA GLU A 55 -3.644 0.559 -5.902 1.00 1.40 C ATOM 896 C GLU A 55 -3.159 1.851 -6.579 1.00 1.45 C ATOM 897 O GLU A 55 -3.038 1.895 -7.804 1.00 1.69 O ATOM 898 CB GLU A 55 -5.077 0.584 -5.333 1.00 1.54 C ATOM 899 CG GLU A 55 -5.907 1.758 -5.822 1.00 1.62 C ATOM 900 CD GLU A 55 -7.350 1.690 -5.380 1.00 1.88 C ATOM 901 OE1 GLU A 55 -7.904 0.571 -5.345 1.00 3.25 O ATOM 902 OE2 GLU A 55 -7.937 2.766 -5.160 1.00 1.69 O ATOM 0 H GLU A 55 -3.250 0.101 -3.925 1.00 1.18 H new ATOM 0 HA GLU A 55 -3.642 -0.176 -6.707 1.00 1.40 H new ATOM 0 HB2 GLU A 55 -5.582 -0.344 -5.602 1.00 1.54 H new ATOM 0 HB3 GLU A 55 -5.026 0.615 -4.245 1.00 1.54 H new ATOM 0 HG2 GLU A 55 -5.465 2.685 -5.457 1.00 1.62 H new ATOM 0 HG3 GLU A 55 -5.868 1.794 -6.911 1.00 1.62 H new ATOM 909 N VAL A 56 -2.810 2.862 -5.781 1.00 1.34 N ATOM 910 CA VAL A 56 -2.410 4.179 -6.246 1.00 1.47 C ATOM 911 C VAL A 56 -1.125 4.018 -7.059 1.00 1.49 C ATOM 912 O VAL A 56 -1.033 4.486 -8.192 1.00 1.83 O ATOM 913 CB VAL A 56 -2.287 5.120 -5.012 1.00 1.45 C ATOM 914 CG1 VAL A 56 -0.913 5.719 -4.689 1.00 1.60 C ATOM 915 CG2 VAL A 56 -3.254 6.293 -5.123 1.00 1.50 C ATOM 0 H VAL A 56 -2.800 2.778 -4.765 1.00 1.34 H new ATOM 0 HA VAL A 56 -3.143 4.642 -6.907 1.00 1.47 H new ATOM 0 HB VAL A 56 -2.514 4.430 -4.199 1.00 1.45 H new ATOM 0 HG11 VAL A 56 -0.990 6.350 -3.804 1.00 1.60 H new ATOM 0 HG12 VAL A 56 -0.201 4.915 -4.500 1.00 1.60 H new ATOM 0 HG13 VAL A 56 -0.570 6.317 -5.533 1.00 1.60 H new ATOM 0 HG21 VAL A 56 -3.149 6.935 -4.249 1.00 1.50 H new ATOM 0 HG22 VAL A 56 -3.030 6.865 -6.023 1.00 1.50 H new ATOM 0 HG23 VAL A 56 -4.276 5.918 -5.177 1.00 1.50 H new ATOM 925 N LEU A 57 -0.166 3.264 -6.529 1.00 1.32 N ATOM 926 CA LEU A 57 1.111 3.072 -7.190 1.00 1.47 C ATOM 927 C LEU A 57 1.007 2.293 -8.498 1.00 1.63 C ATOM 928 O LEU A 57 1.956 2.330 -9.281 1.00 2.16 O ATOM 929 CB LEU A 57 2.106 2.409 -6.231 1.00 1.45 C ATOM 930 CG LEU A 57 2.374 3.262 -4.984 1.00 1.41 C ATOM 931 CD1 LEU A 57 3.472 2.598 -4.153 1.00 1.51 C ATOM 932 CD2 LEU A 57 2.736 4.700 -5.357 1.00 1.59 C ATOM 0 H LEU A 57 -0.255 2.775 -5.638 1.00 1.32 H new ATOM 0 HA LEU A 57 1.476 4.062 -7.464 1.00 1.47 H new ATOM 0 HB2 LEU A 57 1.720 1.436 -5.926 1.00 1.45 H new ATOM 0 HB3 LEU A 57 3.045 2.229 -6.754 1.00 1.45 H new ATOM 0 HG LEU A 57 1.465 3.320 -4.386 1.00 1.41 H new ATOM 0 HD11 LEU A 57 3.669 3.198 -3.264 1.00 1.51 H new ATOM 0 HD12 LEU A 57 3.149 1.601 -3.853 1.00 1.51 H new ATOM 0 HD13 LEU A 57 4.382 2.521 -4.748 1.00 1.51 H new ATOM 0 HD21 LEU A 57 2.919 5.276 -4.450 1.00 1.59 H new ATOM 0 HD22 LEU A 57 3.634 4.701 -5.975 1.00 1.59 H new ATOM 0 HD23 LEU A 57 1.913 5.150 -5.912 1.00 1.59 H new ATOM 944 N THR A 58 -0.093 1.585 -8.753 1.00 1.87 N ATOM 945 CA THR A 58 -0.231 0.828 -9.986 1.00 1.98 C ATOM 946 C THR A 58 -0.979 1.608 -11.073 1.00 2.41 C ATOM 947 O THR A 58 -1.490 0.989 -12.011 1.00 2.68 O ATOM 948 CB THR A 58 -0.833 -0.552 -9.689 1.00 2.02 C ATOM 949 OG1 THR A 58 -2.128 -0.497 -9.111 1.00 2.42 O ATOM 950 CG2 THR A 58 0.079 -1.350 -8.756 1.00 1.77 C ATOM 0 H THR A 58 -0.894 1.523 -8.124 1.00 1.87 H new ATOM 0 HA THR A 58 0.761 0.663 -10.406 1.00 1.98 H new ATOM 0 HB THR A 58 -0.923 -1.042 -10.659 1.00 2.02 H new ATOM 0 HG1 THR A 58 -2.320 0.420 -8.824 1.00 2.42 H new ATOM 0 HG21 THR A 58 -0.366 -2.325 -8.558 1.00 1.77 H new ATOM 0 HG22 THR A 58 1.053 -1.485 -9.227 1.00 1.77 H new ATOM 0 HG23 THR A 58 0.201 -0.810 -7.817 1.00 1.77 H new ATOM 958 N ASP A 59 -1.037 2.939 -10.976 1.00 2.67 N ATOM 959 CA ASP A 59 -1.610 3.814 -11.998 1.00 3.19 C ATOM 960 C ASP A 59 -0.509 4.712 -12.578 1.00 2.64 C ATOM 961 O ASP A 59 0.599 4.747 -12.044 1.00 2.55 O ATOM 962 CB ASP A 59 -2.756 4.614 -11.368 1.00 4.13 C ATOM 963 CG ASP A 59 -3.369 5.628 -12.306 1.00 4.64 C ATOM 964 OD1 ASP A 59 -3.475 5.327 -13.511 1.00 5.06 O ATOM 965 OD2 ASP A 59 -3.732 6.728 -11.844 1.00 5.21 O ATOM 0 H ASP A 59 -0.679 3.447 -10.167 1.00 2.67 H new ATOM 0 HA ASP A 59 -2.020 3.238 -12.827 1.00 3.19 H new ATOM 0 HB2 ASP A 59 -3.531 3.923 -11.035 1.00 4.13 H new ATOM 0 HB3 ASP A 59 -2.385 5.128 -10.481 1.00 4.13 H new ATOM 970 N SER A 60 -0.798 5.403 -13.685 1.00 3.34 N ATOM 971 CA SER A 60 0.128 6.200 -14.469 1.00 3.86 C ATOM 972 C SER A 60 1.054 7.025 -13.577 1.00 3.43 C ATOM 973 O SER A 60 2.227 6.671 -13.442 1.00 4.01 O ATOM 974 CB SER A 60 -0.655 7.069 -15.461 1.00 4.98 C ATOM 975 OG SER A 60 -1.595 6.262 -16.151 1.00 6.26 O ATOM 0 H SER A 60 -1.741 5.417 -14.073 1.00 3.34 H new ATOM 0 HA SER A 60 0.776 5.534 -15.039 1.00 3.86 H new ATOM 0 HB2 SER A 60 -1.167 7.873 -14.932 1.00 4.98 H new ATOM 0 HB3 SER A 60 0.028 7.538 -16.169 1.00 4.98 H new ATOM 0 HG SER A 60 -2.098 6.815 -16.785 1.00 6.26 H new ATOM 981 N GLN A 61 0.556 8.102 -12.962 1.00 3.08 N ATOM 982 CA GLN A 61 1.327 8.844 -11.999 1.00 3.39 C ATOM 983 C GLN A 61 0.856 8.356 -10.634 1.00 3.03 C ATOM 984 O GLN A 61 1.462 7.419 -10.133 1.00 4.14 O ATOM 985 CB GLN A 61 1.167 10.341 -12.287 1.00 4.32 C ATOM 986 CG GLN A 61 1.819 11.162 -11.178 1.00 5.07 C ATOM 987 CD GLN A 61 2.390 12.480 -11.682 1.00 6.79 C ATOM 988 OE1 GLN A 61 1.948 13.549 -11.279 1.00 7.17 O ATOM 989 NE2 GLN A 61 3.433 12.419 -12.493 1.00 8.31 N ATOM 0 H GLN A 61 -0.382 8.469 -13.125 1.00 3.08 H new ATOM 0 HA GLN A 61 2.404 8.684 -12.043 1.00 3.39 H new ATOM 0 HB2 GLN A 61 1.623 10.585 -13.247 1.00 4.32 H new ATOM 0 HB3 GLN A 61 0.109 10.593 -12.363 1.00 4.32 H new ATOM 0 HG2 GLN A 61 1.083 11.363 -10.400 1.00 5.07 H new ATOM 0 HG3 GLN A 61 2.616 10.577 -10.719 1.00 5.07 H new ATOM 0 HE21 GLN A 61 3.779 11.514 -12.812 1.00 8.31 H new ATOM 0 HE22 GLN A 61 3.892 13.277 -12.799 1.00 8.31 H new ATOM 998 N LYS A 62 -0.210 8.935 -10.070 1.00 2.35 N ATOM 999 CA LYS A 62 -0.691 8.638 -8.715 1.00 2.21 C ATOM 1000 C LYS A 62 0.473 8.301 -7.771 1.00 1.84 C ATOM 1001 O LYS A 62 0.620 7.176 -7.314 1.00 3.38 O ATOM 1002 CB LYS A 62 -1.769 7.544 -8.726 1.00 2.90 C ATOM 1003 CG LYS A 62 -3.175 8.091 -9.008 1.00 3.19 C ATOM 1004 CD LYS A 62 -4.231 6.994 -8.792 1.00 3.52 C ATOM 1005 CE LYS A 62 -5.656 7.415 -9.177 1.00 4.19 C ATOM 1006 NZ LYS A 62 -5.739 7.891 -10.570 1.00 5.44 N ATOM 0 H LYS A 62 -0.773 9.636 -10.551 1.00 2.35 H new ATOM 0 HA LYS A 62 -1.165 9.539 -8.325 1.00 2.21 H new ATOM 0 HB2 LYS A 62 -1.516 6.800 -9.481 1.00 2.90 H new ATOM 0 HB3 LYS A 62 -1.770 7.033 -7.763 1.00 2.90 H new ATOM 0 HG2 LYS A 62 -3.381 8.937 -8.352 1.00 3.19 H new ATOM 0 HG3 LYS A 62 -3.230 8.461 -10.032 1.00 3.19 H new ATOM 0 HD2 LYS A 62 -3.953 6.116 -9.375 1.00 3.52 H new ATOM 0 HD3 LYS A 62 -4.222 6.696 -7.743 1.00 3.52 H new ATOM 0 HE2 LYS A 62 -6.331 6.570 -9.043 1.00 4.19 H new ATOM 0 HE3 LYS A 62 -5.994 8.203 -8.505 1.00 4.19 H new ATOM 0 HZ1 LYS A 62 -6.720 7.810 -10.907 1.00 5.44 H new ATOM 0 HZ2 LYS A 62 -5.438 8.885 -10.616 1.00 5.44 H new ATOM 0 HZ3 LYS A 62 -5.118 7.313 -11.172 1.00 5.44 H new ATOM 1020 N ARG A 63 1.346 9.274 -7.529 1.00 1.19 N ATOM 1021 CA ARG A 63 2.606 9.079 -6.819 1.00 1.32 C ATOM 1022 C ARG A 63 3.309 10.419 -6.912 1.00 1.74 C ATOM 1023 O ARG A 63 3.276 11.235 -5.996 1.00 2.74 O ATOM 1024 CB ARG A 63 3.399 7.902 -7.450 1.00 1.80 C ATOM 1025 CG ARG A 63 4.934 7.961 -7.597 1.00 2.49 C ATOM 1026 CD ARG A 63 5.663 7.883 -6.263 1.00 2.76 C ATOM 1027 NE ARG A 63 5.841 6.471 -5.903 1.00 3.19 N ATOM 1028 CZ ARG A 63 5.634 5.908 -4.713 1.00 4.34 C ATOM 1029 NH1 ARG A 63 5.149 6.620 -3.707 1.00 5.33 N ATOM 1030 NH2 ARG A 63 5.921 4.615 -4.574 1.00 5.14 N ATOM 0 H ARG A 63 1.195 10.238 -7.826 1.00 1.19 H new ATOM 0 HA ARG A 63 2.485 8.795 -5.774 1.00 1.32 H new ATOM 0 HB2 ARG A 63 3.169 7.013 -6.863 1.00 1.80 H new ATOM 0 HB3 ARG A 63 2.990 7.741 -8.447 1.00 1.80 H new ATOM 0 HG2 ARG A 63 5.264 7.140 -8.234 1.00 2.49 H new ATOM 0 HG3 ARG A 63 5.210 8.887 -8.102 1.00 2.49 H new ATOM 0 HD2 ARG A 63 6.631 8.380 -6.332 1.00 2.76 H new ATOM 0 HD3 ARG A 63 5.094 8.400 -5.491 1.00 2.76 H new ATOM 0 HE ARG A 63 6.159 5.851 -6.648 1.00 3.19 H new ATOM 0 HH11 ARG A 63 4.931 7.607 -3.840 1.00 5.33 H new ATOM 0 HH12 ARG A 63 4.994 6.181 -2.800 1.00 5.33 H new ATOM 0 HH21 ARG A 63 6.288 4.086 -5.365 1.00 5.14 H new ATOM 0 HH22 ARG A 63 5.774 4.154 -3.676 1.00 5.14 H new ATOM 1044 N ALA A 64 3.847 10.706 -8.092 1.00 1.78 N ATOM 1045 CA ALA A 64 4.728 11.841 -8.254 1.00 2.21 C ATOM 1046 C ALA A 64 3.951 13.134 -8.060 1.00 1.66 C ATOM 1047 O ALA A 64 4.518 14.094 -7.569 1.00 1.90 O ATOM 1048 CB ALA A 64 5.439 11.770 -9.602 1.00 3.06 C ATOM 0 H ALA A 64 3.686 10.167 -8.943 1.00 1.78 H new ATOM 0 HA ALA A 64 5.505 11.819 -7.489 1.00 2.21 H new ATOM 0 HB1 ALA A 64 6.099 12.631 -9.711 1.00 3.06 H new ATOM 0 HB2 ALA A 64 6.026 10.853 -9.656 1.00 3.06 H new ATOM 0 HB3 ALA A 64 4.700 11.775 -10.404 1.00 3.06 H new ATOM 1054 N ALA A 65 2.650 13.156 -8.368 1.00 1.29 N ATOM 1055 CA ALA A 65 1.797 14.304 -8.091 1.00 1.26 C ATOM 1056 C ALA A 65 1.893 14.697 -6.626 1.00 1.49 C ATOM 1057 O ALA A 65 1.933 15.874 -6.283 1.00 1.99 O ATOM 1058 CB ALA A 65 0.330 13.964 -8.342 1.00 1.65 C ATOM 0 H ALA A 65 2.165 12.378 -8.815 1.00 1.29 H new ATOM 0 HA ALA A 65 2.132 15.110 -8.744 1.00 1.26 H new ATOM 0 HB1 ALA A 65 -0.287 14.837 -8.128 1.00 1.65 H new ATOM 0 HB2 ALA A 65 0.197 13.672 -9.384 1.00 1.65 H new ATOM 0 HB3 ALA A 65 0.031 13.141 -7.693 1.00 1.65 H new ATOM 1064 N TYR A 66 1.887 13.688 -5.755 1.00 1.51 N ATOM 1065 CA TYR A 66 1.926 13.894 -4.329 1.00 2.21 C ATOM 1066 C TYR A 66 3.277 14.537 -4.011 1.00 2.67 C ATOM 1067 O TYR A 66 3.342 15.568 -3.356 1.00 3.30 O ATOM 1068 CB TYR A 66 1.690 12.530 -3.634 1.00 2.23 C ATOM 1069 CG TYR A 66 1.101 12.554 -2.234 1.00 3.30 C ATOM 1070 CD1 TYR A 66 -0.295 12.506 -2.058 1.00 4.33 C ATOM 1071 CD2 TYR A 66 1.939 12.456 -1.108 1.00 3.86 C ATOM 1072 CE1 TYR A 66 -0.846 12.468 -0.763 1.00 5.50 C ATOM 1073 CE2 TYR A 66 1.390 12.412 0.185 1.00 4.92 C ATOM 1074 CZ TYR A 66 -0.003 12.403 0.360 1.00 5.63 C ATOM 1075 OH TYR A 66 -0.528 12.285 1.614 1.00 6.85 O ATOM 0 H TYR A 66 1.855 12.707 -6.031 1.00 1.51 H new ATOM 0 HA TYR A 66 1.147 14.562 -3.961 1.00 2.21 H new ATOM 0 HB2 TYR A 66 1.029 11.938 -4.268 1.00 2.23 H new ATOM 0 HB3 TYR A 66 2.644 12.005 -3.590 1.00 2.23 H new ATOM 0 HD1 TYR A 66 -0.946 12.498 -2.920 1.00 4.33 H new ATOM 0 HD2 TYR A 66 3.010 12.414 -1.238 1.00 3.86 H new ATOM 0 HE1 TYR A 66 -1.918 12.489 -0.632 1.00 5.50 H new ATOM 0 HE2 TYR A 66 2.041 12.385 1.046 1.00 4.92 H new ATOM 0 HH TYR A 66 0.198 12.253 2.271 1.00 6.85 H new ATOM 1085 N ASP A 67 4.366 13.995 -4.544 1.00 2.62 N ATOM 1086 CA ASP A 67 5.696 14.565 -4.345 1.00 3.36 C ATOM 1087 C ASP A 67 5.964 15.829 -5.183 1.00 3.18 C ATOM 1088 O ASP A 67 6.995 16.475 -5.032 1.00 3.52 O ATOM 1089 CB ASP A 67 6.721 13.470 -4.600 1.00 3.73 C ATOM 1090 CG ASP A 67 8.125 13.882 -4.222 1.00 4.83 C ATOM 1091 OD1 ASP A 67 8.325 14.655 -3.256 1.00 6.27 O ATOM 1092 OD2 ASP A 67 9.030 13.338 -4.886 1.00 4.72 O ATOM 0 H ASP A 67 4.354 13.155 -5.122 1.00 2.62 H new ATOM 0 HA ASP A 67 5.772 14.916 -3.316 1.00 3.36 H new ATOM 0 HB2 ASP A 67 6.444 12.580 -4.034 1.00 3.73 H new ATOM 0 HB3 ASP A 67 6.699 13.197 -5.655 1.00 3.73 H new ATOM 1097 N GLN A 68 5.041 16.217 -6.059 1.00 2.85 N ATOM 1098 CA GLN A 68 5.001 17.513 -6.725 1.00 2.99 C ATOM 1099 C GLN A 68 4.076 18.469 -5.969 1.00 3.52 C ATOM 1100 O GLN A 68 3.951 19.637 -6.338 1.00 4.39 O ATOM 1101 CB GLN A 68 4.476 17.309 -8.151 1.00 2.43 C ATOM 1102 CG GLN A 68 5.519 17.617 -9.233 1.00 2.26 C ATOM 1103 CD GLN A 68 5.231 18.962 -9.878 1.00 3.09 C ATOM 1104 OE1 GLN A 68 4.607 19.014 -10.935 1.00 3.61 O ATOM 1105 NE2 GLN A 68 5.649 20.061 -9.266 1.00 4.43 N ATOM 0 H GLN A 68 4.269 15.610 -6.335 1.00 2.85 H new ATOM 0 HA GLN A 68 6.001 17.945 -6.748 1.00 2.99 H new ATOM 0 HB2 GLN A 68 4.141 16.278 -8.263 1.00 2.43 H new ATOM 0 HB3 GLN A 68 3.605 17.946 -8.304 1.00 2.43 H new ATOM 0 HG2 GLN A 68 6.517 17.623 -8.794 1.00 2.26 H new ATOM 0 HG3 GLN A 68 5.509 16.833 -9.991 1.00 2.26 H new ATOM 0 HE21 GLN A 68 6.165 19.991 -8.389 1.00 4.43 H new ATOM 0 HE22 GLN A 68 5.454 20.976 -9.672 1.00 4.43 H new ATOM 1114 N TYR A 69 3.413 17.958 -4.934 1.00 3.49 N ATOM 1115 CA TYR A 69 2.447 18.589 -4.089 1.00 4.23 C ATOM 1116 C TYR A 69 1.346 19.239 -4.912 1.00 4.18 C ATOM 1117 O TYR A 69 1.043 20.418 -4.740 1.00 4.65 O ATOM 1118 CB TYR A 69 3.172 19.479 -3.090 1.00 5.13 C ATOM 1119 CG TYR A 69 4.586 19.049 -2.743 1.00 5.85 C ATOM 1120 CD1 TYR A 69 4.789 17.860 -2.027 1.00 7.00 C ATOM 1121 CD2 TYR A 69 5.681 19.679 -3.365 1.00 5.96 C ATOM 1122 CE1 TYR A 69 6.070 17.298 -1.933 1.00 8.13 C ATOM 1123 CE2 TYR A 69 6.952 19.085 -3.317 1.00 6.94 C ATOM 1124 CZ TYR A 69 7.141 17.889 -2.608 1.00 8.00 C ATOM 1125 OH TYR A 69 8.376 17.329 -2.528 1.00 9.33 O ATOM 0 H TYR A 69 3.568 16.990 -4.652 1.00 3.49 H new ATOM 0 HA TYR A 69 1.903 17.863 -3.484 1.00 4.23 H new ATOM 0 HB2 TYR A 69 3.206 20.493 -3.490 1.00 5.13 H new ATOM 0 HB3 TYR A 69 2.586 19.518 -2.172 1.00 5.13 H new ATOM 0 HD1 TYR A 69 3.953 17.374 -1.545 1.00 7.00 H new ATOM 0 HD2 TYR A 69 5.543 20.619 -3.879 1.00 5.96 H new ATOM 0 HE1 TYR A 69 6.229 16.410 -1.340 1.00 8.13 H new ATOM 0 HE2 TYR A 69 7.784 19.549 -3.826 1.00 6.94 H new ATOM 0 HH TYR A 69 8.337 16.404 -2.850 1.00 9.33 H new ATOM 1135 N GLY A 70 0.730 18.434 -5.780 1.00 4.53 N ATOM 1136 CA GLY A 70 -0.202 18.913 -6.797 1.00 5.87 C ATOM 1137 C GLY A 70 -1.250 19.868 -6.240 1.00 6.33 C ATOM 1138 O GLY A 70 -1.564 20.913 -6.812 1.00 7.52 O ATOM 0 H GLY A 70 0.867 17.423 -5.795 1.00 4.53 H new ATOM 0 HA2 GLY A 70 0.357 19.416 -7.586 1.00 5.87 H new ATOM 0 HA3 GLY A 70 -0.702 18.060 -7.254 1.00 5.87 H new ATOM 1142 N HIS A 71 -1.781 19.483 -5.096 1.00 5.77 N ATOM 1143 CA HIS A 71 -2.749 20.208 -4.297 1.00 6.34 C ATOM 1144 C HIS A 71 -2.389 19.989 -2.832 1.00 5.94 C ATOM 1145 O HIS A 71 -3.117 19.316 -2.103 1.00 6.68 O ATOM 1146 CB HIS A 71 -4.152 19.696 -4.638 1.00 7.72 C ATOM 1147 CG HIS A 71 -5.286 20.369 -3.907 1.00 8.77 C ATOM 1148 ND1 HIS A 71 -5.409 21.713 -3.634 1.00 9.34 N ATOM 1149 CD2 HIS A 71 -6.403 19.743 -3.420 1.00 9.79 C ATOM 1150 CE1 HIS A 71 -6.576 21.880 -2.992 1.00 10.55 C ATOM 1151 NE2 HIS A 71 -7.218 20.712 -2.831 1.00 10.86 N ATOM 0 H HIS A 71 -1.529 18.591 -4.670 1.00 5.77 H new ATOM 0 HA HIS A 71 -2.736 21.278 -4.502 1.00 6.34 H new ATOM 0 HB2 HIS A 71 -4.312 19.815 -5.710 1.00 7.72 H new ATOM 0 HB3 HIS A 71 -4.191 18.627 -4.427 1.00 7.72 H new ATOM 0 HD2 HIS A 71 -6.616 18.686 -3.481 1.00 9.79 H new ATOM 0 HE1 HIS A 71 -6.951 22.833 -2.649 1.00 10.55 H new ATOM 0 HE2 HIS A 71 -8.117 20.563 -2.372 1.00 10.86 H new ATOM 1159 N ALA A 72 -1.244 20.532 -2.414 1.00 5.65 N ATOM 1160 CA ALA A 72 -0.833 20.560 -1.014 1.00 6.66 C ATOM 1161 C ALA A 72 -0.791 19.140 -0.454 1.00 7.33 C ATOM 1162 O ALA A 72 -1.532 18.780 0.459 1.00 9.02 O ATOM 1163 CB ALA A 72 -1.783 21.457 -0.214 1.00 8.12 C ATOM 0 H ALA A 72 -0.572 20.968 -3.045 1.00 5.65 H new ATOM 0 HA ALA A 72 0.171 20.977 -0.933 1.00 6.66 H new ATOM 0 HB1 ALA A 72 -1.473 21.475 0.831 1.00 8.12 H new ATOM 0 HB2 ALA A 72 -1.755 22.469 -0.619 1.00 8.12 H new ATOM 0 HB3 ALA A 72 -2.798 21.066 -0.284 1.00 8.12 H new ATOM 1169 N ALA A 73 0.035 18.298 -1.066 1.00 6.52 N ATOM 1170 CA ALA A 73 0.030 16.878 -0.781 1.00 7.66 C ATOM 1171 C ALA A 73 0.821 16.610 0.502 1.00 9.57 C ATOM 1172 O ALA A 73 0.247 16.213 1.511 1.00 11.28 O ATOM 1173 CB ALA A 73 0.584 16.147 -1.996 1.00 6.56 C ATOM 0 H ALA A 73 0.719 18.583 -1.767 1.00 6.52 H new ATOM 0 HA ALA A 73 -0.979 16.507 -0.602 1.00 7.66 H new ATOM 0 HB1 ALA A 73 0.590 15.074 -1.804 1.00 6.56 H new ATOM 0 HB2 ALA A 73 -0.042 16.357 -2.863 1.00 6.56 H new ATOM 0 HB3 ALA A 73 1.601 16.486 -2.192 1.00 6.56 H new ATOM 1179 N PHE A 74 2.129 16.887 0.497 1.00 9.76 N ATOM 1180 CA PHE A 74 2.948 16.861 1.701 1.00 11.93 C ATOM 1181 C PHE A 74 2.702 18.167 2.457 1.00 12.24 C ATOM 1182 O PHE A 74 3.617 18.973 2.620 1.00 12.93 O ATOM 1183 CB PHE A 74 4.445 16.739 1.370 1.00 12.74 C ATOM 1184 CG PHE A 74 4.989 15.384 0.949 1.00 13.60 C ATOM 1185 CD1 PHE A 74 4.515 14.742 -0.210 1.00 12.97 C ATOM 1186 CD2 PHE A 74 6.147 14.891 1.586 1.00 15.32 C ATOM 1187 CE1 PHE A 74 5.265 13.708 -0.794 1.00 14.05 C ATOM 1188 CE2 PHE A 74 6.847 13.800 1.045 1.00 16.36 C ATOM 1189 CZ PHE A 74 6.430 13.237 -0.170 1.00 15.74 C ATOM 0 H PHE A 74 2.645 17.135 -0.347 1.00 9.76 H new ATOM 0 HA PHE A 74 2.674 15.993 2.301 1.00 11.93 H new ATOM 0 HB2 PHE A 74 4.666 17.447 0.571 1.00 12.74 H new ATOM 0 HB3 PHE A 74 5.005 17.063 2.247 1.00 12.74 H new ATOM 0 HD1 PHE A 74 3.576 15.044 -0.650 1.00 12.97 H new ATOM 0 HD2 PHE A 74 6.498 15.355 2.496 1.00 15.32 H new ATOM 0 HE1 PHE A 74 4.943 13.273 -1.729 1.00 14.05 H new ATOM 0 HE2 PHE A 74 7.704 13.396 1.563 1.00 16.36 H new ATOM 0 HZ PHE A 74 7.004 12.443 -0.624 1.00 15.74 H new ATOM 1199 N GLU A 75 1.461 18.390 2.879 1.00 12.02 N ATOM 1200 CA GLU A 75 1.061 19.446 3.779 1.00 12.58 C ATOM 1201 C GLU A 75 0.342 18.847 4.993 1.00 14.10 C ATOM 1202 O GLU A 75 -0.355 19.559 5.723 1.00 14.56 O ATOM 1203 CB GLU A 75 0.250 20.465 2.983 1.00 11.14 C ATOM 1204 CG GLU A 75 1.134 21.201 1.955 1.00 10.77 C ATOM 1205 CD GLU A 75 1.984 22.280 2.588 1.00 11.69 C ATOM 1206 OE1 GLU A 75 2.915 21.955 3.352 1.00 12.65 O ATOM 1207 OE2 GLU A 75 1.700 23.459 2.301 1.00 11.78 O ATOM 0 H GLU A 75 0.677 17.808 2.584 1.00 12.02 H new ATOM 0 HA GLU A 75 1.914 19.982 4.195 1.00 12.58 H new ATOM 0 HB2 GLU A 75 -0.568 19.961 2.468 1.00 11.14 H new ATOM 0 HB3 GLU A 75 -0.199 21.188 3.664 1.00 11.14 H new ATOM 0 HG2 GLU A 75 1.781 20.480 1.455 1.00 10.77 H new ATOM 0 HG3 GLU A 75 0.500 21.646 1.188 1.00 10.77 H new ATOM 1214 N GLN A 76 0.512 17.533 5.181 1.00 15.06 N ATOM 1215 CA GLN A 76 0.171 16.806 6.385 1.00 16.94 C ATOM 1216 C GLN A 76 0.805 17.531 7.571 1.00 18.30 C ATOM 1217 O GLN A 76 1.946 18.035 7.432 1.00 18.40 O ATOM 1218 CB GLN A 76 0.712 15.372 6.259 1.00 17.80 C ATOM 1219 CG GLN A 76 0.215 14.423 7.358 1.00 19.15 C ATOM 1220 CD GLN A 76 -1.277 14.139 7.236 1.00 19.04 C ATOM 1221 OE1 GLN A 76 -2.077 14.596 8.048 1.00 19.59 O ATOM 1222 NE2 GLN A 76 -1.675 13.395 6.213 1.00 18.57 N ATOM 1223 OXT GLN A 76 0.226 17.481 8.672 1.00 19.48 O ATOM 0 H GLN A 76 0.909 16.931 4.460 1.00 15.06 H new ATOM 0 HA GLN A 76 -0.908 16.758 6.533 1.00 16.94 H new ATOM 0 HB2 GLN A 76 0.425 14.970 5.288 1.00 17.80 H new ATOM 0 HB3 GLN A 76 1.801 15.401 6.283 1.00 17.80 H new ATOM 0 HG2 GLN A 76 0.768 13.485 7.304 1.00 19.15 H new ATOM 0 HG3 GLN A 76 0.422 14.860 8.335 1.00 19.15 H new ATOM 0 HE21 GLN A 76 -0.990 13.028 5.553 1.00 18.57 H new ATOM 0 HE22 GLN A 76 -2.666 13.190 6.086 1.00 18.57 H new TER 1232 GLN A 76