USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 358 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 74:sc= 0.148 USER MOD Single : A 13 GLN : amide:sc= -0.32 X(o=-0.32,f=-0.54) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.102 K(o=-0.1,f=-1.8!) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -161:sc= -0.0643 (180deg=-0.512) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -4.65! C(o=-4.7!,f=-4.4!) USER MOD Single : A 37 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.18) USER MOD Single : A 38 LYS NZ :NH3+ 154:sc= -0.163 (180deg=-0.765) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 -3.362 11.046 23.528 1.00 0.00 N ATOM 22 CA VAL A 3 -3.098 12.083 24.527 1.00 0.00 C ATOM 23 C VAL A 3 -2.199 11.542 25.635 1.00 0.00 C ATOM 24 O VAL A 3 -1.448 12.291 26.262 1.00 0.00 O ATOM 25 CB VAL A 3 -4.413 12.601 25.135 1.00 0.00 C ATOM 26 CG1 VAL A 3 -5.011 11.555 26.087 1.00 0.00 C ATOM 27 CG2 VAL A 3 -4.133 13.891 25.912 1.00 0.00 C ATOM 0 HA VAL A 3 -2.591 12.909 24.028 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.124 12.794 24.332 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.941 11.936 26.509 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.212 10.636 25.537 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.305 11.349 26.892 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.061 14.263 26.345 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.417 13.688 26.708 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.722 14.641 25.236 1.00 0.00 H new ATOM 37 N GLU A 4 -2.281 10.238 25.873 1.00 0.00 N ATOM 38 CA GLU A 4 -1.470 9.609 26.914 1.00 0.00 C ATOM 39 C GLU A 4 0.020 9.752 26.601 1.00 0.00 C ATOM 40 O GLU A 4 0.830 9.960 27.504 1.00 0.00 O ATOM 41 CB GLU A 4 -1.847 8.125 27.091 1.00 0.00 C ATOM 42 CG GLU A 4 -1.026 7.522 28.234 1.00 0.00 C ATOM 43 CD GLU A 4 -1.446 6.076 28.468 1.00 0.00 C ATOM 44 OE1 GLU A 4 -2.316 5.608 27.752 1.00 0.00 O ATOM 45 OE2 GLU A 4 -0.891 5.456 29.361 1.00 0.00 O1- ATOM 0 H GLU A 4 -2.894 9.599 25.366 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.675 10.123 27.853 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.912 8.032 27.306 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.659 7.578 26.167 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.036 7.567 27.993 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.171 8.104 29.144 1.00 0.00 H new ATOM 52 N LYS A 5 0.384 9.640 25.322 1.00 0.00 N ATOM 53 CA LYS A 5 1.787 9.762 24.931 1.00 0.00 C ATOM 54 C LYS A 5 2.328 11.151 25.274 1.00 0.00 C ATOM 55 O LYS A 5 3.483 11.290 25.676 1.00 0.00 O ATOM 56 CB LYS A 5 1.967 9.476 23.431 1.00 0.00 C ATOM 57 CG LYS A 5 1.742 7.983 23.171 1.00 0.00 C ATOM 58 CD LYS A 5 1.671 7.706 21.663 1.00 0.00 C ATOM 59 CE LYS A 5 3.051 7.885 21.021 1.00 0.00 C ATOM 60 NZ LYS A 5 3.000 7.419 19.606 1.00 0.00 N1+ ATOM 0 H LYS A 5 -0.262 9.468 24.552 1.00 0.00 H new ATOM 0 HA LYS A 5 2.355 9.020 25.493 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.262 10.069 22.849 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.968 9.766 23.111 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.552 7.404 23.616 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.818 7.659 23.650 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.311 6.692 21.490 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.955 8.382 21.196 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.350 8.932 21.060 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.799 7.319 21.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.935 7.539 19.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.732 6.414 19.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.297 7.978 19.082 1.00 0.00 H new ATOM 74 N LEU A 6 1.493 12.179 25.117 1.00 0.00 N ATOM 75 CA LEU A 6 1.918 13.543 25.418 1.00 0.00 C ATOM 76 C LEU A 6 2.262 13.688 26.901 1.00 0.00 C ATOM 77 O LEU A 6 3.186 14.416 27.259 1.00 0.00 O ATOM 78 CB LEU A 6 0.833 14.565 25.028 1.00 0.00 C ATOM 79 CG LEU A 6 0.789 14.717 23.501 1.00 0.00 C ATOM 80 CD1 LEU A 6 0.432 13.373 22.851 1.00 0.00 C ATOM 81 CD2 LEU A 6 -0.267 15.764 23.133 1.00 0.00 C ATOM 0 H LEU A 6 0.531 12.094 24.788 1.00 0.00 H new ATOM 0 HA LEU A 6 2.811 13.747 24.827 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.138 14.238 25.398 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.043 15.528 25.493 1.00 0.00 H new ATOM 0 HG LEU A 6 1.766 15.036 23.139 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.403 13.489 21.768 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.184 12.630 23.116 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.544 13.045 23.207 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.304 15.878 22.050 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.242 15.441 23.498 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.007 16.719 23.589 1.00 0.00 H new ATOM 93 N THR A 7 1.518 12.993 27.761 1.00 0.00 N ATOM 94 CA THR A 7 1.768 13.062 29.200 1.00 0.00 C ATOM 95 C THR A 7 2.956 12.185 29.586 1.00 0.00 C ATOM 96 O THR A 7 3.379 11.319 28.820 1.00 0.00 O ATOM 97 CB THR A 7 0.524 12.625 29.981 1.00 0.00 C ATOM 98 OG1 THR A 7 0.162 11.308 29.592 1.00 0.00 O ATOM 99 CG2 THR A 7 -0.640 13.590 29.713 1.00 0.00 C ATOM 0 H THR A 7 0.746 12.383 27.491 1.00 0.00 H new ATOM 0 HA THR A 7 2.001 14.096 29.453 1.00 0.00 H new ATOM 0 HB THR A 7 0.748 12.640 31.048 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.798 10.668 29.974 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.517 13.267 30.274 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.359 14.595 30.026 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.872 13.593 28.648 1.00 0.00 H new ATOM 107 N ALA A 8 3.493 12.423 30.780 1.00 0.00 N ATOM 108 CA ALA A 8 4.643 11.658 31.270 1.00 0.00 C ATOM 109 C ALA A 8 4.196 10.358 31.935 1.00 0.00 C ATOM 110 O ALA A 8 5.025 9.560 32.371 1.00 0.00 O ATOM 111 CB ALA A 8 5.452 12.489 32.274 1.00 0.00 C ATOM 0 H ALA A 8 3.154 13.136 31.426 1.00 0.00 H new ATOM 0 HA ALA A 8 5.269 11.416 30.411 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.302 11.906 32.628 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.811 13.397 31.789 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.818 12.756 33.120 1.00 0.00 H new ATOM 117 N ASP A 9 2.885 10.152 32.017 1.00 0.00 N ATOM 118 CA ASP A 9 2.353 8.942 32.642 1.00 0.00 C ATOM 119 C ASP A 9 2.412 7.767 31.670 1.00 0.00 C ATOM 120 O ASP A 9 2.006 6.653 32.002 1.00 0.00 O ATOM 121 CB ASP A 9 0.908 9.174 33.087 1.00 0.00 C ATOM 122 CG ASP A 9 0.004 9.377 31.873 1.00 0.00 C ATOM 123 OD1 ASP A 9 0.503 9.288 30.763 1.00 0.00 O ATOM 124 OD2 ASP A 9 -1.175 9.616 32.072 1.00 0.00 O1- ATOM 0 H ASP A 9 2.178 10.797 31.664 1.00 0.00 H new ATOM 0 HA ASP A 9 2.964 8.706 33.513 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.559 8.322 33.670 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.857 10.047 33.737 1.00 0.00 H new ATOM 129 N ALA A 10 2.922 8.025 30.471 1.00 0.00 N ATOM 130 CA ALA A 10 3.034 6.976 29.456 1.00 0.00 C ATOM 131 C ALA A 10 3.990 5.878 29.925 1.00 0.00 C ATOM 132 O ALA A 10 3.896 4.733 29.485 1.00 0.00 O ATOM 133 CB ALA A 10 3.525 7.554 28.121 1.00 0.00 C ATOM 0 H ALA A 10 3.262 8.941 30.177 1.00 0.00 H new ATOM 0 HA ALA A 10 2.043 6.548 29.307 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.600 6.755 27.384 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.820 8.307 27.769 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.505 8.011 28.261 1.00 0.00 H new ATOM 139 N GLU A 11 4.917 6.239 30.813 1.00 0.00 N ATOM 140 CA GLU A 11 5.890 5.275 31.321 1.00 0.00 C ATOM 141 C GLU A 11 5.207 4.170 32.125 1.00 0.00 C ATOM 142 O GLU A 11 5.724 3.058 32.226 1.00 0.00 O ATOM 143 CB GLU A 11 6.925 5.991 32.198 1.00 0.00 C ATOM 144 CG GLU A 11 6.243 6.575 33.439 1.00 0.00 C ATOM 145 CD GLU A 11 7.247 7.387 34.249 1.00 0.00 C ATOM 146 OE1 GLU A 11 8.389 7.470 33.829 1.00 0.00 O ATOM 147 OE2 GLU A 11 6.859 7.915 35.278 1.00 0.00 O1- ATOM 0 H GLU A 11 5.014 7.181 31.191 1.00 0.00 H new ATOM 0 HA GLU A 11 6.389 4.816 30.467 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.707 5.293 32.497 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.408 6.786 31.630 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.407 7.207 33.141 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.833 5.772 34.051 1.00 0.00 H new ATOM 154 N LEU A 12 4.044 4.479 32.688 1.00 0.00 N ATOM 155 CA LEU A 12 3.307 3.491 33.474 1.00 0.00 C ATOM 156 C LEU A 12 2.877 2.321 32.588 1.00 0.00 C ATOM 157 O LEU A 12 2.886 1.170 33.023 1.00 0.00 O ATOM 158 CB LEU A 12 2.077 4.120 34.159 1.00 0.00 C ATOM 159 CG LEU A 12 2.518 5.074 35.284 1.00 0.00 C ATOM 160 CD1 LEU A 12 1.297 5.855 35.780 1.00 0.00 C ATOM 161 CD2 LEU A 12 3.137 4.282 36.457 1.00 0.00 C ATOM 0 H LEU A 12 3.595 5.392 32.618 1.00 0.00 H new ATOM 0 HA LEU A 12 3.973 3.122 34.254 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.482 4.664 33.425 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.440 3.336 34.568 1.00 0.00 H new ATOM 0 HG LEU A 12 3.271 5.760 34.896 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.599 6.534 36.577 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.873 6.429 34.956 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.549 5.159 36.160 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.442 4.974 37.242 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.400 3.585 36.855 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.006 3.728 36.103 1.00 0.00 H new ATOM 173 N GLN A 13 2.510 2.617 31.341 1.00 0.00 N ATOM 174 CA GLN A 13 2.091 1.568 30.412 1.00 0.00 C ATOM 175 C GLN A 13 3.259 0.634 30.097 1.00 0.00 C ATOM 176 O GLN A 13 3.066 -0.570 29.921 1.00 0.00 O ATOM 177 CB GLN A 13 1.524 2.167 29.109 1.00 0.00 C ATOM 178 CG GLN A 13 0.173 2.848 29.378 1.00 0.00 C ATOM 179 CD GLN A 13 -0.864 1.818 29.814 1.00 0.00 C ATOM 180 OE1 GLN A 13 -1.007 0.772 29.180 1.00 0.00 O ATOM 181 NE2 GLN A 13 -1.602 2.052 30.865 1.00 0.00 N ATOM 0 H GLN A 13 2.494 3.561 30.955 1.00 0.00 H new ATOM 0 HA GLN A 13 1.299 0.995 30.894 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.228 2.890 28.697 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.401 1.382 28.363 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.289 3.607 30.152 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.169 3.360 28.478 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.483 2.919 31.389 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.298 1.368 31.162 1.00 0.00 H new ATOM 190 N ARG A 14 4.467 1.188 30.021 1.00 0.00 N ATOM 191 CA ARG A 14 5.647 0.384 29.717 1.00 0.00 C ATOM 192 C ARG A 14 5.908 -0.618 30.839 1.00 0.00 C ATOM 193 O ARG A 14 6.530 -1.658 30.618 1.00 0.00 O ATOM 194 CB ARG A 14 6.877 1.287 29.541 1.00 0.00 C ATOM 195 CG ARG A 14 6.672 2.275 28.380 1.00 0.00 C ATOM 196 CD ARG A 14 6.771 1.556 27.027 1.00 0.00 C ATOM 197 NE ARG A 14 6.809 2.537 25.945 1.00 0.00 N ATOM 198 CZ ARG A 14 7.950 3.106 25.572 1.00 0.00 C ATOM 199 NH1 ARG A 14 7.957 3.981 24.604 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 9.065 2.790 26.172 1.00 0.00 N ATOM 0 H ARG A 14 4.653 2.181 30.164 1.00 0.00 H new ATOM 0 HA ARG A 14 5.464 -0.157 28.788 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.064 1.837 30.463 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.758 0.675 29.351 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.697 2.754 28.472 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.421 3.065 28.433 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.667 0.936 26.999 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.918 0.890 26.896 1.00 0.00 H new ATOM 0 HE ARG A 14 5.944 2.790 25.467 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.086 4.228 24.134 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.833 4.418 24.318 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.061 2.105 26.928 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.940 3.228 25.885 1.00 0.00 H new ATOM 214 N LEU A 15 5.432 -0.305 32.041 1.00 0.00 N ATOM 215 CA LEU A 15 5.629 -1.202 33.178 1.00 0.00 C ATOM 216 C LEU A 15 4.951 -2.548 32.914 1.00 0.00 C ATOM 217 O LEU A 15 5.497 -3.599 33.251 1.00 0.00 O ATOM 218 CB LEU A 15 5.107 -0.568 34.487 1.00 0.00 C ATOM 219 CG LEU A 15 5.313 -1.528 35.669 1.00 0.00 C ATOM 220 CD1 LEU A 15 6.808 -1.838 35.849 1.00 0.00 C ATOM 221 CD2 LEU A 15 4.767 -0.871 36.942 1.00 0.00 C ATOM 0 H LEU A 15 4.915 0.549 32.252 1.00 0.00 H new ATOM 0 HA LEU A 15 6.699 -1.371 33.299 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.629 0.370 34.677 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.048 -0.329 34.385 1.00 0.00 H new ATOM 0 HG LEU A 15 4.785 -2.461 35.474 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.940 -2.519 36.690 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.195 -2.302 34.942 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.351 -0.913 36.043 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.908 -1.544 37.788 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.300 0.062 37.127 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.704 -0.663 36.817 1.00 0.00 H new ATOM 233 N LYS A 16 3.763 -2.517 32.311 1.00 0.00 N ATOM 234 CA LYS A 16 3.038 -3.748 32.013 1.00 0.00 C ATOM 235 C LYS A 16 3.702 -4.477 30.845 1.00 0.00 C ATOM 236 O LYS A 16 3.520 -5.681 30.670 1.00 0.00 O ATOM 237 CB LYS A 16 1.581 -3.430 31.643 1.00 0.00 C ATOM 238 CG LYS A 16 0.868 -2.691 32.789 1.00 0.00 C ATOM 239 CD LYS A 16 0.632 -3.626 33.983 1.00 0.00 C ATOM 240 CE LYS A 16 -0.274 -2.924 34.999 1.00 0.00 C ATOM 241 NZ LYS A 16 -0.508 -3.826 36.161 1.00 0.00 N1+ ATOM 0 H LYS A 16 3.288 -1.662 32.023 1.00 0.00 H new ATOM 0 HA LYS A 16 3.057 -4.383 32.899 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.557 -2.819 30.741 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.050 -4.354 31.416 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.467 -1.837 33.104 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.086 -2.298 32.436 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.171 -4.555 33.647 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.582 -3.891 34.447 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.188 -1.995 35.333 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.223 -2.659 34.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.123 -3.350 36.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.966 -4.701 35.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.401 -4.058 36.609 1.00 0.00 H new ATOM 255 N ASN A 17 4.465 -3.732 30.038 1.00 0.00 N ATOM 256 CA ASN A 17 5.150 -4.306 28.871 1.00 0.00 C ATOM 257 C ASN A 17 6.659 -4.390 29.099 1.00 0.00 C ATOM 258 O ASN A 17 7.429 -4.502 28.146 1.00 0.00 O ATOM 259 CB ASN A 17 4.875 -3.447 27.633 1.00 0.00 C ATOM 260 CG ASN A 17 3.414 -3.583 27.219 1.00 0.00 C ATOM 261 OD1 ASN A 17 2.751 -4.553 27.584 1.00 0.00 O ATOM 262 ND2 ASN A 17 2.869 -2.660 26.475 1.00 0.00 N ATOM 0 H ASN A 17 4.625 -2.733 30.169 1.00 0.00 H new ATOM 0 HA ASN A 17 4.765 -5.315 28.719 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.106 -2.403 27.846 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.524 -3.756 26.814 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.892 -2.742 26.195 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.420 -1.857 26.173 1.00 0.00 H new ATOM 269 N GLU A 18 7.077 -4.330 30.358 1.00 0.00 N ATOM 270 CA GLU A 18 8.500 -4.395 30.678 1.00 0.00 C ATOM 271 C GLU A 18 9.106 -5.717 30.215 1.00 0.00 C ATOM 272 O GLU A 18 10.315 -5.815 30.009 1.00 0.00 O ATOM 273 CB GLU A 18 8.709 -4.228 32.189 1.00 0.00 C ATOM 274 CG GLU A 18 8.063 -5.398 32.939 1.00 0.00 C ATOM 275 CD GLU A 18 8.201 -5.189 34.443 1.00 0.00 C ATOM 276 OE1 GLU A 18 8.811 -4.206 34.830 1.00 0.00 O ATOM 277 OE2 GLU A 18 7.696 -6.015 35.184 1.00 0.00 O1- ATOM 0 H GLU A 18 6.461 -4.238 31.166 1.00 0.00 H new ATOM 0 HA GLU A 18 9.003 -3.583 30.152 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.775 -4.184 32.415 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.274 -3.286 32.523 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.010 -5.477 32.669 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.538 -6.335 32.648 1.00 0.00 H new ATOM 284 N ARG A 19 8.262 -6.732 30.052 1.00 0.00 N ATOM 285 CA ARG A 19 8.742 -8.040 29.613 1.00 0.00 C ATOM 286 C ARG A 19 9.115 -7.992 28.134 1.00 0.00 C ATOM 287 O ARG A 19 8.409 -7.389 27.325 1.00 0.00 O ATOM 288 CB ARG A 19 7.654 -9.101 29.827 1.00 0.00 C ATOM 289 CG ARG A 19 7.251 -9.178 31.308 1.00 0.00 C ATOM 290 CD ARG A 19 8.346 -9.862 32.136 1.00 0.00 C ATOM 291 NE ARG A 19 7.853 -10.143 33.479 1.00 0.00 N ATOM 292 CZ ARG A 19 8.628 -10.727 34.387 1.00 0.00 C ATOM 293 NH1 ARG A 19 8.163 -10.969 35.583 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 9.853 -11.060 34.083 1.00 0.00 N ATOM 0 H ARG A 19 7.256 -6.677 30.214 1.00 0.00 H new ATOM 0 HA ARG A 19 9.622 -8.301 30.200 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.781 -8.861 29.220 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.017 -10.073 29.493 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.071 -8.174 31.693 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.316 -9.730 31.407 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.654 -10.788 31.652 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.227 -9.222 32.189 1.00 0.00 H new ATOM 0 HE ARG A 19 6.897 -9.887 33.726 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.205 -10.710 35.820 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.757 -11.417 36.280 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.216 -10.872 33.148 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.448 -11.508 34.780 1.00 0.00 H new ATOM 308 N HIS A 20 10.228 -8.630 27.787 1.00 0.00 N ATOM 309 CA HIS A 20 10.682 -8.650 26.397 1.00 0.00 C ATOM 310 C HIS A 20 9.656 -9.338 25.493 1.00 0.00 C ATOM 311 O HIS A 20 9.399 -8.875 24.381 1.00 0.00 O ATOM 312 CB HIS A 20 12.058 -9.331 26.265 1.00 0.00 C ATOM 313 CG HIS A 20 12.454 -9.370 24.815 1.00 0.00 C ATOM 314 ND1 HIS A 20 12.840 -8.232 24.122 1.00 0.00 N ATOM 315 CD2 HIS A 20 12.527 -10.402 23.912 1.00 0.00 C ATOM 316 CE1 HIS A 20 13.125 -8.604 22.861 1.00 0.00 C ATOM 317 NE2 HIS A 20 12.950 -9.916 22.679 1.00 0.00 N ATOM 0 H HIS A 20 10.828 -9.135 28.439 1.00 0.00 H new ATOM 0 HA HIS A 20 10.786 -7.614 26.073 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.804 -8.786 26.843 1.00 0.00 H new ATOM 0 HB3 HIS A 20 12.017 -10.342 26.670 1.00 0.00 H new ATOM 0 HD2 HIS A 20 12.292 -11.434 24.126 1.00 0.00 H new ATOM 0 HE1 HIS A 20 13.455 -7.924 22.089 1.00 0.00 H new ATOM 0 HE2 HIS A 20 13.095 -10.447 21.820 1.00 0.00 H new ATOM 325 N GLU A 21 9.072 -10.439 25.966 1.00 0.00 N ATOM 326 CA GLU A 21 8.081 -11.161 25.168 1.00 0.00 C ATOM 327 C GLU A 21 6.854 -10.284 24.914 1.00 0.00 C ATOM 328 O GLU A 21 6.281 -10.310 23.825 1.00 0.00 O ATOM 329 CB GLU A 21 7.670 -12.483 25.847 1.00 0.00 C ATOM 330 CG GLU A 21 6.679 -13.232 24.953 1.00 0.00 C ATOM 331 CD GLU A 21 6.322 -14.575 25.583 1.00 0.00 C ATOM 332 OE1 GLU A 21 6.840 -14.862 26.651 1.00 0.00 O ATOM 333 OE2 GLU A 21 5.539 -15.296 24.987 1.00 0.00 O1- ATOM 0 H GLU A 21 9.263 -10.845 26.882 1.00 0.00 H new ATOM 0 HA GLU A 21 8.539 -11.406 24.210 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.550 -13.100 26.028 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.218 -12.280 26.818 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.778 -12.635 24.814 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.113 -13.388 23.965 1.00 0.00 H new ATOM 340 N GLU A 22 6.456 -9.503 25.918 1.00 0.00 N ATOM 341 CA GLU A 22 5.297 -8.624 25.772 1.00 0.00 C ATOM 342 C GLU A 22 5.565 -7.565 24.710 1.00 0.00 C ATOM 343 O GLU A 22 4.667 -7.185 23.958 1.00 0.00 O ATOM 344 CB GLU A 22 4.932 -7.961 27.110 1.00 0.00 C ATOM 345 CG GLU A 22 4.351 -9.015 28.051 1.00 0.00 C ATOM 346 CD GLU A 22 4.192 -8.435 29.453 1.00 0.00 C ATOM 347 OE1 GLU A 22 4.807 -7.417 29.723 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.459 -9.017 30.236 1.00 0.00 O1- ATOM 0 H GLU A 22 6.912 -9.461 26.829 1.00 0.00 H new ATOM 0 HA GLU A 22 4.450 -9.232 25.455 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.816 -7.505 27.557 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.208 -7.162 26.948 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.385 -9.354 27.678 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.005 -9.887 28.082 1.00 0.00 H new ATOM 355 N ALA A 23 6.805 -7.090 24.652 1.00 0.00 N ATOM 356 CA ALA A 23 7.175 -6.071 23.670 1.00 0.00 C ATOM 357 C ALA A 23 6.972 -6.595 22.246 1.00 0.00 C ATOM 358 O ALA A 23 6.555 -5.849 21.360 1.00 0.00 O ATOM 359 CB ALA A 23 8.631 -5.607 23.862 1.00 0.00 C ATOM 0 H ALA A 23 7.564 -7.388 25.264 1.00 0.00 H new ATOM 0 HA ALA A 23 6.523 -5.212 23.826 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.873 -4.850 23.116 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.750 -5.184 24.860 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.302 -6.458 23.746 1.00 0.00 H new ATOM 365 N GLU A 24 7.262 -7.878 22.029 1.00 0.00 N ATOM 366 CA GLU A 24 7.092 -8.469 20.704 1.00 0.00 C ATOM 367 C GLU A 24 5.619 -8.466 20.295 1.00 0.00 C ATOM 368 O GLU A 24 5.295 -8.278 19.123 1.00 0.00 O ATOM 369 CB GLU A 24 7.658 -9.901 20.651 1.00 0.00 C ATOM 370 CG GLU A 24 9.189 -9.860 20.738 1.00 0.00 C ATOM 371 CD GLU A 24 9.768 -9.271 19.457 1.00 0.00 C ATOM 372 OE1 GLU A 24 9.045 -9.209 18.476 1.00 0.00 O ATOM 373 OE2 GLU A 24 10.927 -8.890 19.474 1.00 0.00 O1- ATOM 0 H GLU A 24 7.610 -8.519 22.742 1.00 0.00 H new ATOM 0 HA GLU A 24 7.653 -7.858 19.997 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.254 -10.492 21.473 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.350 -10.389 19.726 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.497 -9.261 21.595 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.580 -10.865 20.895 1.00 0.00 H new ATOM 380 N LEU A 25 4.728 -8.675 21.265 1.00 0.00 N ATOM 381 CA LEU A 25 3.292 -8.691 20.984 1.00 0.00 C ATOM 382 C LEU A 25 2.736 -7.270 20.944 1.00 0.00 C ATOM 383 O LEU A 25 1.629 -7.040 20.461 1.00 0.00 O ATOM 384 CB LEU A 25 2.542 -9.499 22.054 1.00 0.00 C ATOM 385 CG LEU A 25 3.004 -10.965 22.045 1.00 0.00 C ATOM 386 CD1 LEU A 25 2.315 -11.711 23.193 1.00 0.00 C ATOM 387 CD2 LEU A 25 2.641 -11.631 20.703 1.00 0.00 C ATOM 0 H LEU A 25 4.972 -8.834 22.243 1.00 0.00 H new ATOM 0 HA LEU A 25 3.147 -9.160 20.011 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.718 -9.062 23.037 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.469 -9.449 21.870 1.00 0.00 H new ATOM 0 HG LEU A 25 4.086 -11.003 22.172 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.637 -12.753 23.195 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.584 -11.247 24.142 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.234 -11.665 23.060 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.974 -12.669 20.710 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.561 -11.597 20.561 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.131 -11.098 19.888 1.00 0.00 H new ATOM 399 N GLU A 26 3.509 -6.323 21.463 1.00 0.00 N ATOM 400 CA GLU A 26 3.076 -4.925 21.491 1.00 0.00 C ATOM 401 C GLU A 26 2.844 -4.397 20.072 1.00 0.00 C ATOM 402 O GLU A 26 1.923 -3.612 19.845 1.00 0.00 O ATOM 403 CB GLU A 26 4.099 -4.043 22.240 1.00 0.00 C ATOM 404 CG GLU A 26 3.608 -2.589 22.289 1.00 0.00 C ATOM 405 CD GLU A 26 2.299 -2.499 23.067 1.00 0.00 C ATOM 406 OE1 GLU A 26 2.030 -3.400 23.843 1.00 0.00 O ATOM 407 OE2 GLU A 26 1.584 -1.530 22.873 1.00 0.00 O1- ATOM 0 H GLU A 26 4.430 -6.492 21.867 1.00 0.00 H new ATOM 0 HA GLU A 26 2.130 -4.879 22.031 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.243 -4.420 23.252 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.067 -4.091 21.741 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.363 -1.959 22.759 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.464 -2.212 21.276 1.00 0.00 H new ATOM 414 N ARG A 27 3.682 -4.810 19.121 1.00 0.00 N ATOM 415 CA ARG A 27 3.535 -4.336 17.743 1.00 0.00 C ATOM 416 C ARG A 27 2.143 -4.665 17.208 1.00 0.00 C ATOM 417 O ARG A 27 1.653 -4.011 16.289 1.00 0.00 O ATOM 418 CB ARG A 27 4.600 -4.965 16.828 1.00 0.00 C ATOM 419 CG ARG A 27 4.308 -6.456 16.600 1.00 0.00 C ATOM 420 CD ARG A 27 5.478 -7.093 15.849 1.00 0.00 C ATOM 421 NE ARG A 27 5.199 -8.497 15.578 1.00 0.00 N ATOM 422 CZ ARG A 27 6.102 -9.277 14.994 1.00 0.00 C ATOM 423 NH1 ARG A 27 5.827 -10.532 14.756 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 7.265 -8.791 14.657 1.00 0.00 N ATOM 0 H ARG A 27 4.455 -5.458 19.273 1.00 0.00 H new ATOM 0 HA ARG A 27 3.671 -3.254 17.748 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.619 -4.443 15.871 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.587 -4.847 17.276 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.158 -6.959 17.555 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.387 -6.575 16.029 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.651 -6.562 14.913 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.390 -7.004 16.439 1.00 0.00 H new ATOM 0 HE ARG A 27 4.294 -8.888 15.841 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.918 -10.914 15.019 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.521 -11.130 14.308 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.481 -7.812 14.842 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.958 -9.391 14.209 1.00 0.00 H new ATOM 438 N LEU A 28 1.511 -5.681 17.790 1.00 0.00 N ATOM 439 CA LEU A 28 0.173 -6.077 17.353 1.00 0.00 C ATOM 440 C LEU A 28 -0.821 -4.939 17.584 1.00 0.00 C ATOM 441 O LEU A 28 -1.699 -4.698 16.756 1.00 0.00 O ATOM 442 CB LEU A 28 -0.290 -7.366 18.068 1.00 0.00 C ATOM 443 CG LEU A 28 -1.699 -7.763 17.601 1.00 0.00 C ATOM 444 CD1 LEU A 28 -1.704 -8.026 16.084 1.00 0.00 C ATOM 445 CD2 LEU A 28 -2.127 -9.035 18.344 1.00 0.00 C ATOM 0 H LEU A 28 1.895 -6.238 18.553 1.00 0.00 H new ATOM 0 HA LEU A 28 0.214 -6.289 16.285 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.410 -8.175 17.861 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.288 -7.211 19.147 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.394 -6.951 17.817 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.708 -8.306 15.767 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.396 -7.123 15.557 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.011 -8.835 15.853 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.126 -9.327 18.021 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.425 -9.839 18.123 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.134 -8.844 19.417 1.00 0.00 H new ATOM 457 N LYS A 29 -0.680 -4.234 18.709 1.00 0.00 N ATOM 458 CA LYS A 29 -1.580 -3.122 19.012 1.00 0.00 C ATOM 459 C LYS A 29 -1.435 -2.015 17.969 1.00 0.00 C ATOM 460 O LYS A 29 -2.418 -1.372 17.598 1.00 0.00 O ATOM 461 CB LYS A 29 -1.327 -2.563 20.424 1.00 0.00 C ATOM 462 CG LYS A 29 -1.799 -3.575 21.475 1.00 0.00 C ATOM 463 CD LYS A 29 -1.545 -3.010 22.874 1.00 0.00 C ATOM 464 CE LYS A 29 -1.997 -4.027 23.924 1.00 0.00 C ATOM 465 NZ LYS A 29 -3.466 -4.247 23.802 1.00 0.00 N1+ ATOM 0 H LYS A 29 0.036 -4.410 19.414 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.600 -3.504 18.980 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.266 -2.354 20.558 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.856 -1.619 20.552 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.860 -3.785 21.343 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.269 -4.519 21.350 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.486 -2.787 23.001 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.086 -2.073 23.003 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.465 -4.968 23.787 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.754 -3.666 24.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.829 -4.666 24.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.940 -3.337 23.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.656 -4.891 23.008 1.00 0.00 H new ATOM 479 N SER A 30 -0.209 -1.792 17.497 1.00 0.00 N ATOM 480 CA SER A 30 0.035 -0.757 16.498 1.00 0.00 C ATOM 481 C SER A 30 -0.732 -1.056 15.210 1.00 0.00 C ATOM 482 O SER A 30 -1.230 -0.141 14.554 1.00 0.00 O ATOM 483 CB SER A 30 1.537 -0.620 16.207 1.00 0.00 C ATOM 484 OG SER A 30 2.197 -0.145 17.371 1.00 0.00 O ATOM 0 H SER A 30 0.621 -2.309 17.787 1.00 0.00 H new ATOM 0 HA SER A 30 -0.324 0.190 16.901 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.951 -1.583 15.907 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.697 0.068 15.377 1.00 0.00 H new ATOM 0 HG SER A 30 3.156 -0.058 17.190 1.00 0.00 H new ATOM 490 N GLU A 31 -0.828 -2.335 14.848 1.00 0.00 N ATOM 491 CA GLU A 31 -1.543 -2.715 13.630 1.00 0.00 C ATOM 492 C GLU A 31 -3.017 -2.315 13.728 1.00 0.00 C ATOM 493 O GLU A 31 -3.619 -1.892 12.741 1.00 0.00 O ATOM 494 CB GLU A 31 -1.417 -4.225 13.358 1.00 0.00 C ATOM 495 CG GLU A 31 -2.118 -4.567 12.040 1.00 0.00 C ATOM 496 CD GLU A 31 -1.938 -6.047 11.725 1.00 0.00 C ATOM 497 OE1 GLU A 31 -1.300 -6.727 12.512 1.00 0.00 O ATOM 498 OE2 GLU A 31 -2.438 -6.482 10.701 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.427 -3.114 15.371 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.088 -2.182 12.795 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.366 -4.510 13.308 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.862 -4.791 14.176 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.179 -4.328 12.110 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.707 -3.962 11.232 1.00 0.00 H new ATOM 505 N ALA A 32 -3.598 -2.458 14.922 1.00 0.00 N ATOM 506 CA ALA A 32 -5.008 -2.114 15.125 1.00 0.00 C ATOM 507 C ALA A 32 -5.244 -0.623 14.893 1.00 0.00 C ATOM 508 O ALA A 32 -6.367 -0.201 14.616 1.00 0.00 O ATOM 509 CB ALA A 32 -5.465 -2.489 16.541 1.00 0.00 C ATOM 0 H ALA A 32 -3.121 -2.805 15.754 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.591 -2.683 14.401 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.515 -2.224 16.667 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.341 -3.561 16.691 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.864 -1.949 17.272 1.00 0.00 H new ATOM 515 N ALA A 33 -4.185 0.172 15.013 1.00 0.00 N ATOM 516 CA ALA A 33 -4.306 1.617 14.815 1.00 0.00 C ATOM 517 C ALA A 33 -4.799 1.924 13.402 1.00 0.00 C ATOM 518 O ALA A 33 -5.517 2.901 13.189 1.00 0.00 O ATOM 519 CB ALA A 33 -2.969 2.332 15.076 1.00 0.00 C ATOM 0 H ALA A 33 -3.245 -0.151 15.243 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.035 1.990 15.534 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.093 3.404 14.920 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.653 2.149 16.103 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.213 1.951 14.390 1.00 0.00 H new ATOM 525 N ASP A 34 -4.413 1.095 12.437 1.00 0.00 N ATOM 526 CA ASP A 34 -4.836 1.309 11.054 1.00 0.00 C ATOM 527 C ASP A 34 -6.345 1.149 10.929 1.00 0.00 C ATOM 528 O ASP A 34 -6.933 0.238 11.513 1.00 0.00 O ATOM 529 CB ASP A 34 -4.131 0.327 10.107 1.00 0.00 C ATOM 530 CG ASP A 34 -4.477 0.665 8.661 1.00 0.00 C ATOM 531 OD1 ASP A 34 -5.348 1.494 8.458 1.00 0.00 O ATOM 532 OD2 ASP A 34 -3.865 0.088 7.777 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.817 0.280 12.581 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.559 2.325 10.772 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.052 0.377 10.254 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.436 -0.694 10.334 1.00 0.00 H new ATOM 537 N HIS A 35 -6.959 2.056 10.177 1.00 0.00 N ATOM 538 CA HIS A 35 -8.411 2.043 9.976 1.00 0.00 C ATOM 539 C HIS A 35 -9.124 2.360 11.283 1.00 0.00 C ATOM 540 O HIS A 35 -10.352 2.403 11.339 1.00 0.00 O ATOM 541 CB HIS A 35 -8.876 0.679 9.452 1.00 0.00 C ATOM 542 CG HIS A 35 -7.983 0.241 8.323 1.00 0.00 C ATOM 543 ND1 HIS A 35 -7.063 -0.787 8.463 1.00 0.00 N ATOM 544 CD2 HIS A 35 -7.861 0.679 7.028 1.00 0.00 C ATOM 545 CE1 HIS A 35 -6.433 -0.931 7.283 1.00 0.00 C ATOM 546 NE2 HIS A 35 -6.882 -0.062 6.372 1.00 0.00 N ATOM 0 H HIS A 35 -6.476 2.813 9.694 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.659 2.804 9.236 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.852 -0.058 10.255 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.909 0.743 9.109 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.437 1.478 6.585 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.659 -1.660 7.095 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.574 0.037 5.405 1.00 0.00 H new ATOM 554 N ASP A 36 -8.345 2.606 12.331 1.00 0.00 N ATOM 555 CA ASP A 36 -8.919 2.946 13.628 1.00 0.00 C ATOM 556 C ASP A 36 -9.540 4.337 13.563 1.00 0.00 C ATOM 557 O ASP A 36 -10.544 4.613 14.218 1.00 0.00 O ATOM 558 CB ASP A 36 -7.868 2.885 14.750 1.00 0.00 C ATOM 559 CG ASP A 36 -8.556 3.000 16.106 1.00 0.00 C ATOM 560 OD1 ASP A 36 -9.726 3.344 16.126 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.904 2.740 17.103 1.00 0.00 O1- ATOM 0 H ASP A 36 -7.326 2.577 12.309 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.689 2.210 13.861 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.313 1.949 14.691 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.145 3.692 14.629 1.00 0.00 H new ATOM 566 N LYS A 37 -8.925 5.216 12.769 1.00 0.00 N ATOM 567 CA LYS A 37 -9.423 6.582 12.628 1.00 0.00 C ATOM 568 C LYS A 37 -10.760 6.589 11.892 1.00 0.00 C ATOM 569 O LYS A 37 -11.544 7.528 12.021 1.00 0.00 O ATOM 570 CB LYS A 37 -8.411 7.439 11.855 1.00 0.00 C ATOM 571 CG LYS A 37 -7.057 7.480 12.583 1.00 0.00 C ATOM 572 CD LYS A 37 -7.159 8.302 13.875 1.00 0.00 C ATOM 573 CE LYS A 37 -5.750 8.583 14.403 1.00 0.00 C ATOM 574 NZ LYS A 37 -5.090 7.298 14.768 1.00 0.00 N1+ ATOM 0 H LYS A 37 -8.091 5.008 12.220 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.562 6.999 13.625 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.277 7.034 10.852 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.798 8.452 11.741 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.733 6.466 12.816 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.300 7.914 11.929 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.683 9.239 13.684 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.739 7.759 14.621 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.163 9.103 13.646 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.800 9.238 15.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.215 7.494 15.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.732 6.734 15.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.861 6.768 13.903 1.00 0.00 H new ATOM 588 N LYS A 38 -11.016 5.538 11.116 1.00 0.00 N ATOM 589 CA LYS A 38 -12.266 5.446 10.365 1.00 0.00 C ATOM 590 C LYS A 38 -13.448 5.315 11.321 1.00 0.00 C ATOM 591 O LYS A 38 -14.577 5.661 10.975 1.00 0.00 O ATOM 592 CB LYS A 38 -12.233 4.237 9.415 1.00 0.00 C ATOM 593 CG LYS A 38 -11.145 4.425 8.344 1.00 0.00 C ATOM 594 CD LYS A 38 -11.662 5.304 7.198 1.00 0.00 C ATOM 595 CE LYS A 38 -10.607 5.371 6.093 1.00 0.00 C ATOM 596 NZ LYS A 38 -10.375 4.005 5.543 1.00 0.00 N1+ ATOM 0 H LYS A 38 -10.384 4.747 10.991 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.381 6.356 9.777 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.040 3.326 9.982 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -13.205 4.115 8.937 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.262 4.883 8.791 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.838 3.454 7.955 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.592 4.896 6.803 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.884 6.306 7.565 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.937 6.042 5.300 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.676 5.778 6.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.034 4.079 4.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.664 3.514 6.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.265 3.468 5.560 1.00 0.00 H new ATOM 610 N GLU A 39 -13.181 4.812 12.522 1.00 0.00 N ATOM 611 CA GLU A 39 -14.237 4.643 13.518 1.00 0.00 C ATOM 612 C GLU A 39 -14.833 5.996 13.909 1.00 0.00 C ATOM 613 O GLU A 39 -16.032 6.099 14.175 1.00 0.00 O ATOM 614 CB GLU A 39 -13.703 3.919 14.765 1.00 0.00 C ATOM 615 CG GLU A 39 -13.405 2.459 14.414 1.00 0.00 C ATOM 616 CD GLU A 39 -12.728 1.767 15.593 1.00 0.00 C ATOM 617 OE1 GLU A 39 -12.335 2.461 16.516 1.00 0.00 O ATOM 618 OE2 GLU A 39 -12.611 0.554 15.553 1.00 0.00 O1- ATOM 0 H GLU A 39 -12.254 4.517 12.828 1.00 0.00 H new ATOM 0 HA GLU A 39 -15.022 4.032 13.073 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.799 4.410 15.125 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -14.436 3.969 15.570 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.330 1.941 14.160 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -12.762 2.412 13.535 1.00 0.00 H new ATOM 625 N ALA A 40 -13.996 7.031 13.948 1.00 0.00 N ATOM 626 CA ALA A 40 -14.465 8.367 14.318 1.00 0.00 C ATOM 627 C ALA A 40 -15.507 8.873 13.322 1.00 0.00 C ATOM 628 O ALA A 40 -16.332 9.725 13.657 1.00 0.00 O ATOM 629 CB ALA A 40 -13.295 9.361 14.386 1.00 0.00 C ATOM 0 H ALA A 40 -13.001 6.973 13.731 1.00 0.00 H new ATOM 0 HA ALA A 40 -14.923 8.292 15.304 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.670 10.346 14.663 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.575 9.024 15.131 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -12.809 9.418 13.412 1.00 0.00 H new ATOM 635 N GLU A 41 -15.467 8.354 12.097 1.00 0.00 N ATOM 636 CA GLU A 41 -16.419 8.777 11.074 1.00 0.00 C ATOM 637 C GLU A 41 -17.839 8.374 11.465 1.00 0.00 C ATOM 638 O GLU A 41 -18.809 8.999 11.036 1.00 0.00 O ATOM 639 CB GLU A 41 -16.062 8.156 9.717 1.00 0.00 C ATOM 640 CG GLU A 41 -14.696 8.674 9.261 1.00 0.00 C ATOM 641 CD GLU A 41 -14.781 10.162 8.941 1.00 0.00 C ATOM 642 OE1 GLU A 41 -15.884 10.640 8.735 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.743 10.801 8.904 1.00 0.00 O1- ATOM 0 H GLU A 41 -14.795 7.650 11.792 1.00 0.00 H new ATOM 0 HA GLU A 41 -16.368 9.863 10.992 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -16.042 7.069 9.797 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -16.823 8.408 8.979 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -13.955 8.504 10.042 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -14.365 8.123 8.381 1.00 0.00 H new ATOM 650 N ARG A 42 -17.956 7.330 12.280 1.00 0.00 N ATOM 651 CA ARG A 42 -19.267 6.860 12.716 1.00 0.00 C ATOM 652 C ARG A 42 -19.984 7.939 13.533 1.00 0.00 C ATOM 653 O ARG A 42 -21.204 8.082 13.445 1.00 0.00 O ATOM 654 CB ARG A 42 -19.141 5.567 13.541 1.00 0.00 C ATOM 655 CG ARG A 42 -18.709 4.422 12.622 1.00 0.00 C ATOM 656 CD ARG A 42 -18.572 3.137 13.440 1.00 0.00 C ATOM 657 NE ARG A 42 -18.144 2.036 12.583 1.00 0.00 N ATOM 658 CZ ARG A 42 -19.018 1.353 11.851 1.00 0.00 C ATOM 659 NH1 ARG A 42 -18.610 0.372 11.091 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -20.285 1.663 11.889 1.00 0.00 N ATOM 0 H ARG A 42 -17.168 6.798 12.649 1.00 0.00 H new ATOM 0 HA ARG A 42 -19.858 6.645 11.826 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -18.413 5.702 14.341 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -20.094 5.329 14.014 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -19.441 4.283 11.827 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -17.760 4.664 12.143 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -17.850 3.284 14.243 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -19.525 2.893 13.909 1.00 0.00 H new ATOM 0 HE ARG A 42 -17.156 1.786 12.545 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -17.620 0.130 11.059 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -19.282 -0.152 10.530 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -20.605 2.430 12.481 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -20.955 1.139 11.327 1.00 0.00 H new ATOM 674 N LYS A 43 -19.225 8.692 14.330 1.00 0.00 N ATOM 675 CA LYS A 43 -19.811 9.747 15.158 1.00 0.00 C ATOM 676 C LYS A 43 -20.365 10.875 14.292 1.00 0.00 C ATOM 677 O LYS A 43 -21.226 11.638 14.730 1.00 0.00 O ATOM 678 CB LYS A 43 -18.764 10.315 16.124 1.00 0.00 C ATOM 679 CG LYS A 43 -18.389 9.246 17.158 1.00 0.00 C ATOM 680 CD LYS A 43 -17.523 9.855 18.269 1.00 0.00 C ATOM 681 CE LYS A 43 -16.120 10.176 17.742 1.00 0.00 C ATOM 682 NZ LYS A 43 -15.252 10.598 18.878 1.00 0.00 N1+ ATOM 0 H LYS A 43 -18.214 8.593 14.420 1.00 0.00 H new ATOM 0 HA LYS A 43 -20.628 9.306 15.729 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -17.878 10.630 15.573 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.158 11.199 16.626 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -19.293 8.815 17.588 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -17.849 8.434 16.671 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -17.992 10.763 18.647 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -17.453 9.160 19.106 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -15.695 9.301 17.250 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -16.172 10.968 16.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -14.299 10.817 18.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -15.657 11.444 19.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -15.194 9.828 19.575 1.00 0.00 H new ATOM 696 N ALA A 44 -19.861 10.984 13.066 1.00 0.00 N ATOM 697 CA ALA A 44 -20.318 12.039 12.157 1.00 0.00 C ATOM 698 C ALA A 44 -21.813 11.901 11.881 1.00 0.00 C ATOM 699 O ALA A 44 -22.477 12.874 11.526 1.00 0.00 O ATOM 700 CB ALA A 44 -19.544 11.994 10.831 1.00 0.00 C ATOM 0 H ALA A 44 -19.147 10.367 12.680 1.00 0.00 H new ATOM 0 HA ALA A 44 -20.131 12.998 12.641 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.902 12.787 10.174 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.481 12.136 11.025 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.699 11.028 10.352 1.00 0.00 H new ATOM 706 N LEU A 45 -22.338 10.690 12.047 1.00 0.00 N ATOM 707 CA LEU A 45 -23.760 10.449 11.812 1.00 0.00 C ATOM 708 C LEU A 45 -24.610 11.281 12.774 1.00 0.00 C ATOM 709 O LEU A 45 -25.654 11.809 12.389 1.00 0.00 O ATOM 710 CB LEU A 45 -24.098 8.946 11.939 1.00 0.00 C ATOM 711 CG LEU A 45 -25.598 8.711 11.697 1.00 0.00 C ATOM 712 CD1 LEU A 45 -25.988 9.172 10.282 1.00 0.00 C ATOM 713 CD2 LEU A 45 -25.895 7.215 11.849 1.00 0.00 C ATOM 0 H LEU A 45 -21.808 9.869 12.340 1.00 0.00 H new ATOM 0 HA LEU A 45 -23.992 10.757 10.793 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -23.513 8.373 11.219 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -23.823 8.587 12.931 1.00 0.00 H new ATOM 0 HG LEU A 45 -26.176 9.284 12.422 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -27.053 9.000 10.124 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -25.772 10.235 10.173 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -25.416 8.608 9.545 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -26.957 7.036 11.680 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -25.311 6.652 11.121 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -25.629 6.892 12.855 1.00 0.00 H new ATOM 725 N GLU A 46 -24.163 11.402 14.025 1.00 0.00 N ATOM 726 CA GLU A 46 -24.907 12.181 15.014 1.00 0.00 C ATOM 727 C GLU A 46 -24.995 13.647 14.585 1.00 0.00 C ATOM 728 O GLU A 46 -26.023 14.294 14.785 1.00 0.00 O ATOM 729 CB GLU A 46 -24.269 12.063 16.412 1.00 0.00 C ATOM 730 CG GLU A 46 -25.114 12.839 17.427 1.00 0.00 C ATOM 731 CD GLU A 46 -24.532 12.671 18.826 1.00 0.00 C ATOM 732 OE1 GLU A 46 -23.530 11.985 18.952 1.00 0.00 O ATOM 733 OE2 GLU A 46 -25.095 13.228 19.753 1.00 0.00 O1- ATOM 0 H GLU A 46 -23.303 10.978 14.373 1.00 0.00 H new ATOM 0 HA GLU A 46 -25.916 11.774 15.072 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -24.201 11.015 16.705 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -23.252 12.456 16.394 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -25.140 13.895 17.159 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -26.143 12.480 17.407 1.00 0.00 H new