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+ -167:sc= 0 (180deg=-0.194) USER MOD Single : A 7 THR OG1 : rot 150:sc= -1.18 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -3.38! C(o=-3.4!,f=-11!) USER MOD Single : A 20 HIS : no HD1:sc= -1.56 X(o=-1.6,f=-1.3) USER MOD Single : A 29 LYS NZ :NH3+ -161:sc= -0.0744 (180deg=-0.548) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc=-0.00841 X(o=-0.0084,f=-0.32) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 162:sc= -0.0461 (180deg=-0.45) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 32.161 -11.132 38.336 1.00 0.00 N ATOM 22 CA VAL A 3 31.836 -11.227 36.906 1.00 0.00 C ATOM 23 C VAL A 3 31.066 -9.965 36.458 1.00 0.00 C ATOM 24 O VAL A 3 30.481 -9.288 37.299 1.00 0.00 O ATOM 25 CB VAL A 3 30.999 -12.501 36.648 1.00 0.00 C ATOM 26 CG1 VAL A 3 31.823 -13.732 37.031 1.00 0.00 C ATOM 27 CG2 VAL A 3 29.708 -12.482 37.484 1.00 0.00 C ATOM 0 HA VAL A 3 32.756 -11.292 36.326 1.00 0.00 H new ATOM 0 HB VAL A 3 30.734 -12.536 35.591 1.00 0.00 H new ATOM 0 HG11 VAL A 3 31.237 -14.633 36.851 1.00 0.00 H new ATOM 0 HG12 VAL A 3 32.731 -13.764 36.429 1.00 0.00 H new ATOM 0 HG13 VAL A 3 32.089 -13.678 38.087 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.134 -13.387 37.287 1.00 0.00 H new ATOM 0 HG22 VAL A 3 29.961 -12.436 38.543 1.00 0.00 H new ATOM 0 HG23 VAL A 3 29.113 -11.609 37.215 1.00 0.00 H new ATOM 37 N GLU A 4 31.065 -9.643 35.147 1.00 0.00 N ATOM 38 CA GLU A 4 30.351 -8.456 34.655 1.00 0.00 C ATOM 39 C GLU A 4 31.136 -7.181 34.973 1.00 0.00 C ATOM 40 O GLU A 4 31.014 -6.179 34.270 1.00 0.00 O ATOM 41 CB GLU A 4 28.943 -8.377 35.281 1.00 0.00 C ATOM 42 CG GLU A 4 28.005 -7.576 34.369 1.00 0.00 C ATOM 43 CD GLU A 4 27.698 -8.373 33.104 1.00 0.00 C ATOM 44 OE1 GLU A 4 27.941 -9.569 33.107 1.00 0.00 O ATOM 45 OE2 GLU A 4 27.224 -7.776 32.152 1.00 0.00 O1- ATOM 0 H GLU A 4 31.543 -10.181 34.424 1.00 0.00 H new ATOM 0 HA GLU A 4 30.253 -8.543 33.573 1.00 0.00 H new ATOM 0 HB2 GLU A 4 28.547 -9.381 35.432 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.999 -7.906 36.262 1.00 0.00 H new ATOM 0 HG2 GLU A 4 27.080 -7.347 34.897 1.00 0.00 H new ATOM 0 HG3 GLU A 4 28.466 -6.624 34.106 1.00 0.00 H new ATOM 52 N LYS A 5 31.944 -7.227 36.034 1.00 0.00 N ATOM 53 CA LYS A 5 32.749 -6.069 36.436 1.00 0.00 C ATOM 54 C LYS A 5 34.200 -6.252 35.997 1.00 0.00 C ATOM 55 O LYS A 5 35.052 -5.408 36.276 1.00 0.00 O ATOM 56 CB LYS A 5 32.700 -5.902 37.959 1.00 0.00 C ATOM 57 CG LYS A 5 31.247 -5.804 38.452 1.00 0.00 C ATOM 58 CD LYS A 5 30.566 -4.548 37.895 1.00 0.00 C ATOM 59 CE LYS A 5 29.254 -4.311 38.647 1.00 0.00 C ATOM 60 NZ LYS A 5 28.324 -5.446 38.390 1.00 0.00 N1+ ATOM 0 H LYS A 5 32.059 -8.048 36.628 1.00 0.00 H new ATOM 0 HA LYS A 5 32.339 -5.180 35.956 1.00 0.00 H new ATOM 0 HB2 LYS A 5 33.195 -6.747 38.438 1.00 0.00 H new ATOM 0 HB3 LYS A 5 33.248 -5.006 38.249 1.00 0.00 H new ATOM 0 HG2 LYS A 5 30.693 -6.691 38.143 1.00 0.00 H new ATOM 0 HG3 LYS A 5 31.229 -5.780 39.542 1.00 0.00 H new ATOM 0 HD2 LYS A 5 31.223 -3.685 38.004 1.00 0.00 H new ATOM 0 HD3 LYS A 5 30.372 -4.668 36.829 1.00 0.00 H new ATOM 0 HE2 LYS A 5 29.446 -4.219 39.716 1.00 0.00 H new ATOM 0 HE3 LYS A 5 28.800 -3.374 38.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 27.368 -5.191 38.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 28.304 -5.654 37.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 28.650 -6.286 38.909 1.00 0.00 H new ATOM 74 N LEU A 6 34.474 -7.357 35.306 1.00 0.00 N ATOM 75 CA LEU A 6 35.832 -7.644 34.824 1.00 0.00 C ATOM 76 C LEU A 6 35.992 -7.195 33.375 1.00 0.00 C ATOM 77 O LEU A 6 37.046 -7.391 32.769 1.00 0.00 O ATOM 78 CB LEU A 6 36.146 -9.146 34.928 1.00 0.00 C ATOM 79 CG LEU A 6 36.294 -9.576 36.400 1.00 0.00 C ATOM 80 CD1 LEU A 6 36.375 -11.104 36.463 1.00 0.00 C ATOM 81 CD2 LEU A 6 37.571 -8.965 37.016 1.00 0.00 C ATOM 0 H LEU A 6 33.782 -8.067 35.066 1.00 0.00 H new ATOM 0 HA LEU A 6 36.530 -7.091 35.453 1.00 0.00 H new ATOM 0 HB2 LEU A 6 35.350 -9.722 34.455 1.00 0.00 H new ATOM 0 HB3 LEU A 6 37.065 -9.368 34.386 1.00 0.00 H new ATOM 0 HG LEU A 6 35.433 -9.221 36.966 1.00 0.00 H new ATOM 0 HD11 LEU A 6 36.480 -11.420 37.501 1.00 0.00 H new ATOM 0 HD12 LEU A 6 35.466 -11.534 36.043 1.00 0.00 H new ATOM 0 HD13 LEU A 6 37.237 -11.447 35.890 1.00 0.00 H new ATOM 0 HD21 LEU A 6 37.660 -9.279 38.056 1.00 0.00 H new ATOM 0 HD22 LEU A 6 38.443 -9.306 36.458 1.00 0.00 H new ATOM 0 HD23 LEU A 6 37.513 -7.878 36.969 1.00 0.00 H new ATOM 93 N THR A 7 34.944 -6.586 32.824 1.00 0.00 N ATOM 94 CA THR A 7 34.985 -6.109 31.440 1.00 0.00 C ATOM 95 C THR A 7 34.080 -4.893 31.258 1.00 0.00 C ATOM 96 O THR A 7 33.058 -4.760 31.931 1.00 0.00 O ATOM 97 CB THR A 7 34.558 -7.229 30.481 1.00 0.00 C ATOM 98 OG1 THR A 7 34.656 -6.763 29.142 1.00 0.00 O ATOM 99 CG2 THR A 7 33.116 -7.659 30.769 1.00 0.00 C ATOM 0 H THR A 7 34.063 -6.411 33.308 1.00 0.00 H new ATOM 0 HA THR A 7 36.009 -5.814 31.211 1.00 0.00 H new ATOM 0 HB THR A 7 35.214 -8.087 30.624 1.00 0.00 H new ATOM 0 HG1 THR A 7 34.861 -7.515 28.548 1.00 0.00 H new ATOM 0 HG21 THR A 7 32.829 -8.454 30.080 1.00 0.00 H new ATOM 0 HG22 THR A 7 33.043 -8.023 31.794 1.00 0.00 H new ATOM 0 HG23 THR A 7 32.449 -6.807 30.638 1.00 0.00 H new ATOM 107 N ALA A 8 34.467 -4.008 30.341 1.00 0.00 N ATOM 108 CA ALA A 8 33.688 -2.797 30.067 1.00 0.00 C ATOM 109 C ALA A 8 32.646 -3.055 28.983 1.00 0.00 C ATOM 110 O ALA A 8 31.809 -2.199 28.698 1.00 0.00 O ATOM 111 CB ALA A 8 34.611 -1.656 29.622 1.00 0.00 C ATOM 0 H ALA A 8 35.311 -4.104 29.776 1.00 0.00 H new ATOM 0 HA ALA A 8 33.179 -2.513 30.988 1.00 0.00 H new ATOM 0 HB1 ALA A 8 34.017 -0.764 29.422 1.00 0.00 H new ATOM 0 HB2 ALA A 8 35.332 -1.443 30.411 1.00 0.00 H new ATOM 0 HB3 ALA A 8 35.141 -1.949 28.716 1.00 0.00 H new ATOM 117 N ASP A 9 32.706 -4.237 28.377 1.00 0.00 N ATOM 118 CA ASP A 9 31.763 -4.597 27.319 1.00 0.00 C ATOM 119 C ASP A 9 30.477 -5.159 27.916 1.00 0.00 C ATOM 120 O ASP A 9 29.589 -5.606 27.194 1.00 0.00 O ATOM 121 CB ASP A 9 32.395 -5.634 26.387 1.00 0.00 C ATOM 122 CG ASP A 9 32.631 -6.943 27.135 1.00 0.00 C ATOM 123 OD1 ASP A 9 32.284 -7.005 28.302 1.00 0.00 O ATOM 124 OD2 ASP A 9 33.153 -7.863 26.528 1.00 0.00 O1- ATOM 0 H ASP A 9 33.392 -4.959 28.597 1.00 0.00 H new ATOM 0 HA ASP A 9 31.522 -3.699 26.750 1.00 0.00 H new ATOM 0 HB2 ASP A 9 31.743 -5.809 25.531 1.00 0.00 H new ATOM 0 HB3 ASP A 9 33.339 -5.255 25.997 1.00 0.00 H new ATOM 129 N ALA A 10 30.391 -5.134 29.241 1.00 0.00 N ATOM 130 CA ALA A 10 29.208 -5.648 29.929 1.00 0.00 C ATOM 131 C ALA A 10 27.956 -4.864 29.528 1.00 0.00 C ATOM 132 O ALA A 10 26.874 -5.439 29.407 1.00 0.00 O ATOM 133 CB ALA A 10 29.386 -5.607 31.458 1.00 0.00 C ATOM 0 H ALA A 10 31.117 -4.768 29.857 1.00 0.00 H new ATOM 0 HA ALA A 10 29.083 -6.687 29.625 1.00 0.00 H new ATOM 0 HB1 ALA A 10 28.489 -5.996 31.939 1.00 0.00 H new ATOM 0 HB2 ALA A 10 30.243 -6.218 31.741 1.00 0.00 H new ATOM 0 HB3 ALA A 10 29.552 -4.578 31.778 1.00 0.00 H new ATOM 139 N GLU A 11 28.097 -3.552 29.331 1.00 0.00 N ATOM 140 CA GLU A 11 26.954 -2.724 28.957 1.00 0.00 C ATOM 141 C GLU A 11 26.384 -3.157 27.608 1.00 0.00 C ATOM 142 O GLU A 11 25.193 -2.984 27.346 1.00 0.00 O ATOM 143 CB GLU A 11 27.371 -1.252 28.897 1.00 0.00 C ATOM 144 CG GLU A 11 28.413 -1.050 27.793 1.00 0.00 C ATOM 145 CD GLU A 11 28.920 0.389 27.814 1.00 0.00 C ATOM 146 OE1 GLU A 11 28.459 1.146 28.653 1.00 0.00 O ATOM 147 OE2 GLU A 11 29.762 0.712 26.993 1.00 0.00 O1- ATOM 0 H GLU A 11 28.979 -3.048 29.423 1.00 0.00 H new ATOM 0 HA GLU A 11 26.180 -2.850 29.714 1.00 0.00 H new ATOM 0 HB2 GLU A 11 26.500 -0.626 28.706 1.00 0.00 H new ATOM 0 HB3 GLU A 11 27.782 -0.942 29.858 1.00 0.00 H new ATOM 0 HG2 GLU A 11 29.245 -1.740 27.935 1.00 0.00 H new ATOM 0 HG3 GLU A 11 27.974 -1.276 26.821 1.00 0.00 H new ATOM 154 N LEU A 12 27.233 -3.726 26.760 1.00 0.00 N ATOM 155 CA LEU A 12 26.785 -4.187 25.447 1.00 0.00 C ATOM 156 C LEU A 12 25.827 -5.367 25.598 1.00 0.00 C ATOM 157 O LEU A 12 24.900 -5.529 24.805 1.00 0.00 O ATOM 158 CB LEU A 12 27.974 -4.582 24.551 1.00 0.00 C ATOM 159 CG LEU A 12 28.782 -3.334 24.151 1.00 0.00 C ATOM 160 CD1 LEU A 12 30.073 -3.778 23.456 1.00 0.00 C ATOM 161 CD2 LEU A 12 27.961 -2.439 23.196 1.00 0.00 C ATOM 0 H LEU A 12 28.223 -3.879 26.952 1.00 0.00 H new ATOM 0 HA LEU A 12 26.262 -3.360 24.966 1.00 0.00 H new ATOM 0 HB2 LEU A 12 28.617 -5.286 25.079 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.611 -5.090 23.657 1.00 0.00 H new ATOM 0 HG LEU A 12 29.017 -2.759 25.047 1.00 0.00 H new ATOM 0 HD11 LEU A 12 30.652 -2.900 23.169 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.660 -4.393 24.138 1.00 0.00 H new ATOM 0 HD13 LEU A 12 29.826 -4.357 22.566 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.548 -1.562 22.924 1.00 0.00 H new ATOM 0 HD22 LEU A 12 27.710 -3.001 22.296 1.00 0.00 H new ATOM 0 HD23 LEU A 12 27.044 -2.122 23.693 1.00 0.00 H new ATOM 173 N GLN A 13 26.058 -6.191 26.619 1.00 0.00 N ATOM 174 CA GLN A 13 25.206 -7.353 26.857 1.00 0.00 C ATOM 175 C GLN A 13 23.766 -6.921 27.140 1.00 0.00 C ATOM 176 O GLN A 13 22.821 -7.594 26.730 1.00 0.00 O ATOM 177 CB GLN A 13 25.744 -8.214 28.013 1.00 0.00 C ATOM 178 CG GLN A 13 24.872 -9.462 28.163 1.00 0.00 C ATOM 179 CD GLN A 13 25.465 -10.388 29.219 1.00 0.00 C ATOM 180 OE1 GLN A 13 26.115 -9.927 30.157 1.00 0.00 O ATOM 181 NE2 GLN A 13 25.279 -11.677 29.122 1.00 0.00 N ATOM 0 H GLN A 13 26.820 -6.077 27.288 1.00 0.00 H new ATOM 0 HA GLN A 13 25.216 -7.960 25.952 1.00 0.00 H new ATOM 0 HB2 GLN A 13 26.778 -8.500 27.818 1.00 0.00 H new ATOM 0 HB3 GLN A 13 25.741 -7.641 28.940 1.00 0.00 H new ATOM 0 HG2 GLN A 13 23.859 -9.176 28.446 1.00 0.00 H new ATOM 0 HG3 GLN A 13 24.801 -9.983 27.208 1.00 0.00 H new ATOM 0 HE21 GLN A 13 24.740 -12.057 28.344 1.00 0.00 H new ATOM 0 HE22 GLN A 13 25.673 -12.303 29.824 1.00 0.00 H new ATOM 190 N ARG A 14 23.600 -5.800 27.843 1.00 0.00 N ATOM 191 CA ARG A 14 22.258 -5.312 28.162 1.00 0.00 C ATOM 192 C ARG A 14 21.473 -5.035 26.879 1.00 0.00 C ATOM 193 O ARG A 14 20.273 -5.299 26.811 1.00 0.00 O ATOM 194 CB ARG A 14 22.316 -4.049 29.044 1.00 0.00 C ATOM 195 CG ARG A 14 20.893 -3.591 29.373 1.00 0.00 C ATOM 196 CD ARG A 14 20.949 -2.419 30.354 1.00 0.00 C ATOM 197 NE ARG A 14 19.602 -1.930 30.633 1.00 0.00 N ATOM 198 CZ ARG A 14 18.820 -2.534 31.522 1.00 0.00 C ATOM 199 NH1 ARG A 14 17.620 -2.076 31.754 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 19.251 -3.586 32.162 1.00 0.00 N ATOM 0 H ARG A 14 24.362 -5.222 28.197 1.00 0.00 H new ATOM 0 HA ARG A 14 21.743 -6.089 28.727 1.00 0.00 H new ATOM 0 HB2 ARG A 14 22.864 -4.259 29.963 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.854 -3.255 28.526 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.376 -3.292 28.461 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.325 -4.415 29.806 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.429 -2.734 31.281 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.556 -1.615 29.938 1.00 0.00 H new ATOM 0 HE ARG A 14 19.255 -1.110 30.136 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.282 -1.254 31.253 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.020 -2.540 32.436 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.188 -3.945 31.980 1.00 0.00 H new ATOM 0 HH22 ARG A 14 18.651 -4.049 32.844 1.00 0.00 H new ATOM 214 N LEU A 15 22.146 -4.503 25.861 1.00 0.00 N ATOM 215 CA LEU A 15 21.479 -4.210 24.597 1.00 0.00 C ATOM 216 C LEU A 15 20.985 -5.501 23.939 1.00 0.00 C ATOM 217 O LEU A 15 19.930 -5.517 23.305 1.00 0.00 O ATOM 218 CB LEU A 15 22.420 -3.454 23.642 1.00 0.00 C ATOM 219 CG LEU A 15 22.700 -2.043 24.182 1.00 0.00 C ATOM 220 CD1 LEU A 15 23.809 -1.398 23.344 1.00 0.00 C ATOM 221 CD2 LEU A 15 21.428 -1.170 24.117 1.00 0.00 C ATOM 0 H LEU A 15 23.139 -4.269 25.886 1.00 0.00 H new ATOM 0 HA LEU A 15 20.620 -3.573 24.809 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.356 -4.002 23.532 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.970 -3.390 22.651 1.00 0.00 H new ATOM 0 HG LEU A 15 23.013 -2.118 25.223 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.014 -0.396 23.721 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.714 -2.003 23.410 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.490 -1.336 22.304 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.649 -0.175 24.504 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.094 -1.091 23.083 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.642 -1.627 24.718 1.00 0.00 H new ATOM 233 N LYS A 16 21.757 -6.580 24.081 1.00 0.00 N ATOM 234 CA LYS A 16 21.388 -7.862 23.482 1.00 0.00 C ATOM 235 C LYS A 16 20.077 -8.406 24.063 1.00 0.00 C ATOM 236 O LYS A 16 19.277 -8.996 23.338 1.00 0.00 O ATOM 237 CB LYS A 16 22.513 -8.893 23.669 1.00 0.00 C ATOM 238 CG LYS A 16 23.714 -8.497 22.808 1.00 0.00 C ATOM 239 CD LYS A 16 24.836 -9.521 22.997 1.00 0.00 C ATOM 240 CE LYS A 16 26.036 -9.131 22.132 1.00 0.00 C ATOM 241 NZ LYS A 16 27.130 -10.123 22.324 1.00 0.00 N1+ ATOM 0 H LYS A 16 22.634 -6.592 24.601 1.00 0.00 H new ATOM 0 HA LYS A 16 21.237 -7.688 22.417 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.805 -8.943 24.718 1.00 0.00 H new ATOM 0 HB3 LYS A 16 22.162 -9.886 23.388 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.423 -8.450 21.759 1.00 0.00 H new ATOM 0 HG3 LYS A 16 24.063 -7.503 23.087 1.00 0.00 H new ATOM 0 HD2 LYS A 16 25.130 -9.565 24.046 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.485 -10.516 22.723 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.744 -9.094 21.082 1.00 0.00 H new ATOM 0 HE3 LYS A 16 26.383 -8.134 22.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.946 -9.858 21.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 27.414 -10.137 23.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.795 -11.067 22.046 1.00 0.00 H new ATOM 255 N ASN A 17 19.858 -8.224 25.372 1.00 0.00 N ATOM 256 CA ASN A 17 18.639 -8.727 26.017 1.00 0.00 C ATOM 257 C ASN A 17 17.596 -7.622 26.176 1.00 0.00 C ATOM 258 O ASN A 17 16.623 -7.779 26.914 1.00 0.00 O ATOM 259 CB ASN A 17 18.978 -9.317 27.391 1.00 0.00 C ATOM 260 CG ASN A 17 19.457 -8.225 28.342 1.00 0.00 C ATOM 261 OD1 ASN A 17 19.302 -7.038 28.059 1.00 0.00 O ATOM 262 ND2 ASN A 17 20.035 -8.558 29.464 1.00 0.00 N ATOM 0 H ASN A 17 20.500 -7.738 25.998 1.00 0.00 H new ATOM 0 HA ASN A 17 18.219 -9.503 25.378 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.100 -9.810 27.808 1.00 0.00 H new ATOM 0 HB3 ASN A 17 19.750 -10.079 27.285 1.00 0.00 H new ATOM 0 HD21 ASN A 17 20.358 -7.834 30.106 1.00 0.00 H new ATOM 0 HD22 ASN A 17 20.164 -9.542 29.699 1.00 0.00 H new ATOM 269 N GLU A 18 17.798 -6.510 25.478 1.00 0.00 N ATOM 270 CA GLU A 18 16.856 -5.395 25.556 1.00 0.00 C ATOM 271 C GLU A 18 15.475 -5.828 25.063 1.00 0.00 C ATOM 272 O GLU A 18 14.456 -5.415 25.616 1.00 0.00 O ATOM 273 CB GLU A 18 17.361 -4.179 24.754 1.00 0.00 C ATOM 274 CG GLU A 18 16.374 -3.017 24.911 1.00 0.00 C ATOM 275 CD GLU A 18 16.902 -1.786 24.183 1.00 0.00 C ATOM 276 OE1 GLU A 18 17.971 -1.877 23.602 1.00 0.00 O ATOM 277 OE2 GLU A 18 16.230 -0.768 24.218 1.00 0.00 O1- ATOM 0 H GLU A 18 18.594 -6.355 24.859 1.00 0.00 H new ATOM 0 HA GLU A 18 16.776 -5.095 26.601 1.00 0.00 H new ATOM 0 HB2 GLU A 18 18.348 -3.882 25.107 1.00 0.00 H new ATOM 0 HB3 GLU A 18 17.465 -4.442 23.701 1.00 0.00 H new ATOM 0 HG2 GLU A 18 15.401 -3.298 24.509 1.00 0.00 H new ATOM 0 HG3 GLU A 18 16.229 -2.791 25.968 1.00 0.00 H new ATOM 284 N ARG A 19 15.440 -6.663 24.023 1.00 0.00 N ATOM 285 CA ARG A 19 14.169 -7.135 23.482 1.00 0.00 C ATOM 286 C ARG A 19 13.477 -8.056 24.481 1.00 0.00 C ATOM 287 O ARG A 19 14.133 -8.793 25.218 1.00 0.00 O ATOM 288 CB ARG A 19 14.399 -7.890 22.169 1.00 0.00 C ATOM 289 CG ARG A 19 14.987 -6.937 21.127 1.00 0.00 C ATOM 290 CD ARG A 19 15.429 -7.734 19.898 1.00 0.00 C ATOM 291 NE ARG A 19 16.528 -8.628 20.247 1.00 0.00 N ATOM 292 CZ ARG A 19 17.031 -9.478 19.358 1.00 0.00 C ATOM 293 NH1 ARG A 19 18.015 -10.266 19.694 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 16.542 -9.523 18.149 1.00 0.00 N ATOM 0 H ARG A 19 16.267 -7.021 23.545 1.00 0.00 H new ATOM 0 HA ARG A 19 13.534 -6.269 23.293 1.00 0.00 H new ATOM 0 HB2 ARG A 19 15.076 -8.728 22.333 1.00 0.00 H new ATOM 0 HB3 ARG A 19 13.459 -8.306 21.807 1.00 0.00 H new ATOM 0 HG2 ARG A 19 14.246 -6.190 20.842 1.00 0.00 H new ATOM 0 HG3 ARG A 19 15.836 -6.399 21.549 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.590 -8.311 19.509 1.00 0.00 H new ATOM 0 HD3 ARG A 19 15.742 -7.053 19.107 1.00 0.00 H new ATOM 0 HE ARG A 19 16.917 -8.600 21.190 1.00 0.00 H new ATOM 0 HH11 ARG A 19 18.398 -10.229 20.639 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.401 -10.919 19.012 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.774 -8.906 17.886 1.00 0.00 H new ATOM 0 HH22 ARG A 19 16.928 -10.175 17.467 1.00 0.00 H new ATOM 308 N HIS A 20 12.143 -8.008 24.505 1.00 0.00 N ATOM 309 CA HIS A 20 11.358 -8.841 25.421 1.00 0.00 C ATOM 310 C HIS A 20 10.185 -9.492 24.667 1.00 0.00 C ATOM 311 O HIS A 20 9.655 -8.896 23.729 1.00 0.00 O ATOM 312 CB HIS A 20 10.817 -7.968 26.559 1.00 0.00 C ATOM 313 CG HIS A 20 11.967 -7.342 27.299 1.00 0.00 C ATOM 314 ND1 HIS A 20 12.810 -8.080 28.114 1.00 0.00 N ATOM 315 CD2 HIS A 20 12.428 -6.049 27.355 1.00 0.00 C ATOM 316 CE1 HIS A 20 13.725 -7.234 28.622 1.00 0.00 C ATOM 317 NE2 HIS A 20 13.538 -5.985 28.192 1.00 0.00 N ATOM 0 H HIS A 20 11.584 -7.403 23.903 1.00 0.00 H new ATOM 0 HA HIS A 20 11.994 -9.626 25.830 1.00 0.00 H new ATOM 0 HB2 HIS A 20 10.163 -7.193 26.158 1.00 0.00 H new ATOM 0 HB3 HIS A 20 10.217 -8.571 27.241 1.00 0.00 H new ATOM 0 HD2 HIS A 20 11.995 -5.210 26.830 1.00 0.00 H new ATOM 0 HE1 HIS A 20 14.515 -7.530 29.296 1.00 0.00 H new ATOM 0 HE2 HIS A 20 14.090 -5.160 28.426 1.00 0.00 H new ATOM 325 N GLU A 21 9.766 -10.706 25.067 1.00 0.00 N ATOM 326 CA GLU A 21 8.650 -11.364 24.389 1.00 0.00 C ATOM 327 C GLU A 21 7.359 -10.569 24.581 1.00 0.00 C ATOM 328 O GLU A 21 6.529 -10.497 23.677 1.00 0.00 O ATOM 329 CB GLU A 21 8.463 -12.810 24.884 1.00 0.00 C ATOM 330 CG GLU A 21 9.627 -13.684 24.400 1.00 0.00 C ATOM 331 CD GLU A 21 9.541 -13.877 22.890 1.00 0.00 C ATOM 332 OE1 GLU A 21 8.482 -13.627 22.339 1.00 0.00 O ATOM 333 OE2 GLU A 21 10.536 -14.274 22.305 1.00 0.00 O1- ATOM 0 H GLU A 21 10.175 -11.235 25.837 1.00 0.00 H new ATOM 0 HA GLU A 21 8.887 -11.400 23.326 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.413 -12.827 25.973 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.519 -13.210 24.515 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.577 -13.217 24.662 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.599 -14.652 24.901 1.00 0.00 H new ATOM 340 N GLU A 22 7.193 -9.971 25.759 1.00 0.00 N ATOM 341 CA GLU A 22 5.992 -9.184 26.035 1.00 0.00 C ATOM 342 C GLU A 22 5.926 -7.969 25.116 1.00 0.00 C ATOM 343 O GLU A 22 4.848 -7.562 24.690 1.00 0.00 O ATOM 344 CB GLU A 22 5.943 -8.735 27.506 1.00 0.00 C ATOM 345 CG GLU A 22 5.680 -9.949 28.397 1.00 0.00 C ATOM 346 CD GLU A 22 5.778 -9.548 29.866 1.00 0.00 C ATOM 347 OE1 GLU A 22 6.240 -8.451 30.130 1.00 0.00 O ATOM 348 OE2 GLU A 22 5.390 -10.345 30.704 1.00 0.00 O1- ATOM 0 H GLU A 22 7.863 -10.014 26.527 1.00 0.00 H new ATOM 0 HA GLU A 22 5.128 -9.821 25.845 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.884 -8.262 27.785 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.159 -7.991 27.645 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.691 -10.357 28.188 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.402 -10.735 28.177 1.00 0.00 H new ATOM 355 N ALA A 23 7.084 -7.389 24.821 1.00 0.00 N ATOM 356 CA ALA A 23 7.135 -6.209 23.955 1.00 0.00 C ATOM 357 C ALA A 23 6.632 -6.535 22.547 1.00 0.00 C ATOM 358 O ALA A 23 6.199 -5.644 21.817 1.00 0.00 O ATOM 359 CB ALA A 23 8.564 -5.654 23.871 1.00 0.00 C ATOM 0 H ALA A 23 7.991 -7.709 25.162 1.00 0.00 H new ATOM 0 HA ALA A 23 6.484 -5.454 24.395 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.577 -4.778 23.222 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.904 -5.372 24.868 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.227 -6.417 23.463 1.00 0.00 H new ATOM 365 N GLU A 24 6.699 -7.808 22.166 1.00 0.00 N ATOM 366 CA GLU A 24 6.251 -8.217 20.834 1.00 0.00 C ATOM 367 C GLU A 24 4.750 -7.982 20.648 1.00 0.00 C ATOM 368 O GLU A 24 4.311 -7.616 19.557 1.00 0.00 O ATOM 369 CB GLU A 24 6.595 -9.691 20.552 1.00 0.00 C ATOM 370 CG GLU A 24 8.113 -9.853 20.394 1.00 0.00 C ATOM 371 CD GLU A 24 8.576 -9.194 19.100 1.00 0.00 C ATOM 372 OE1 GLU A 24 7.733 -8.933 18.256 1.00 0.00 O ATOM 373 OE2 GLU A 24 9.766 -8.961 18.969 1.00 0.00 O1- ATOM 0 H GLU A 24 7.053 -8.566 22.750 1.00 0.00 H new ATOM 0 HA GLU A 24 6.786 -7.595 20.116 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.237 -10.319 21.367 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.089 -10.025 19.646 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.625 -9.403 21.244 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.375 -10.911 20.387 1.00 0.00 H new ATOM 380 N LEU A 25 3.958 -8.197 21.700 1.00 0.00 N ATOM 381 CA LEU A 25 2.511 -8.001 21.591 1.00 0.00 C ATOM 382 C LEU A 25 2.190 -6.533 21.329 1.00 0.00 C ATOM 383 O LEU A 25 1.141 -6.208 20.771 1.00 0.00 O ATOM 384 CB LEU A 25 1.793 -8.486 22.865 1.00 0.00 C ATOM 385 CG LEU A 25 1.945 -7.456 24.023 1.00 0.00 C ATOM 386 CD1 LEU A 25 0.689 -6.573 24.120 1.00 0.00 C ATOM 387 CD2 LEU A 25 2.136 -8.188 25.362 1.00 0.00 C ATOM 0 H LEU A 25 4.284 -8.500 22.618 1.00 0.00 H new ATOM 0 HA LEU A 25 2.151 -8.593 20.750 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.736 -8.644 22.652 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.204 -9.447 23.174 1.00 0.00 H new ATOM 0 HG LEU A 25 2.816 -6.835 23.813 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.809 -5.858 24.934 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.549 -6.036 23.182 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.182 -7.199 24.313 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.241 -7.458 26.164 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.270 -8.820 25.558 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.033 -8.806 25.314 1.00 0.00 H new ATOM 399 N GLU A 26 3.099 -5.653 21.727 1.00 0.00 N ATOM 400 CA GLU A 26 2.897 -4.222 21.519 1.00 0.00 C ATOM 401 C GLU A 26 2.797 -3.922 20.024 1.00 0.00 C ATOM 402 O GLU A 26 2.017 -3.067 19.606 1.00 0.00 O ATOM 403 CB GLU A 26 4.026 -3.394 22.163 1.00 0.00 C ATOM 404 CG GLU A 26 3.735 -1.902 21.978 1.00 0.00 C ATOM 405 CD GLU A 26 4.813 -1.073 22.669 1.00 0.00 C ATOM 406 OE1 GLU A 26 5.715 -1.664 23.238 1.00 0.00 O ATOM 407 OE2 GLU A 26 4.720 0.143 22.618 1.00 0.00 O1- ATOM 0 H GLU A 26 3.974 -5.899 22.190 1.00 0.00 H new ATOM 0 HA GLU A 26 1.963 -3.936 22.004 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.105 -3.631 23.224 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.983 -3.648 21.707 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.701 -1.658 20.916 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.756 -1.659 22.392 1.00 0.00 H new ATOM 414 N ARG A 27 3.589 -4.633 19.221 1.00 0.00 N ATOM 415 CA ARG A 27 3.567 -4.428 17.774 1.00 0.00 C ATOM 416 C ARG A 27 2.188 -4.759 17.201 1.00 0.00 C ATOM 417 O ARG A 27 1.710 -4.081 16.292 1.00 0.00 O ATOM 418 CB ARG A 27 4.655 -5.264 17.073 1.00 0.00 C ATOM 419 CG ARG A 27 4.610 -4.995 15.567 1.00 0.00 C ATOM 420 CD ARG A 27 5.793 -5.685 14.887 1.00 0.00 C ATOM 421 NE ARG A 27 5.728 -5.494 13.443 1.00 0.00 N ATOM 422 CZ ARG A 27 6.723 -5.884 12.653 1.00 0.00 C ATOM 423 NH1 ARG A 27 6.640 -5.704 11.363 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 7.782 -6.446 13.167 1.00 0.00 N ATOM 0 H ARG A 27 4.244 -5.346 19.542 1.00 0.00 H new ATOM 0 HA ARG A 27 3.778 -3.375 17.586 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.638 -5.009 17.470 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.497 -6.325 17.269 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.673 -5.363 15.150 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.644 -3.922 15.378 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.729 -5.281 15.272 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.785 -6.750 15.121 1.00 0.00 H new ATOM 0 HE ARG A 27 4.905 -5.054 13.032 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.812 -5.264 10.962 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.403 -6.003 10.756 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.846 -6.586 14.175 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.546 -6.745 12.561 1.00 0.00 H new ATOM 438 N LEU A 28 1.550 -5.804 17.731 1.00 0.00 N ATOM 439 CA LEU A 28 0.227 -6.197 17.245 1.00 0.00 C ATOM 440 C LEU A 28 -0.785 -5.073 17.477 1.00 0.00 C ATOM 441 O LEU A 28 -1.635 -4.815 16.624 1.00 0.00 O ATOM 442 CB LEU A 28 -0.244 -7.509 17.912 1.00 0.00 C ATOM 443 CG LEU A 28 -1.639 -7.903 17.397 1.00 0.00 C ATOM 444 CD1 LEU A 28 -1.602 -8.125 15.876 1.00 0.00 C ATOM 445 CD2 LEU A 28 -2.077 -9.196 18.094 1.00 0.00 C ATOM 0 H LEU A 28 1.920 -6.384 18.484 1.00 0.00 H new ATOM 0 HA LEU A 28 0.300 -6.378 16.173 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.467 -8.307 17.701 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.271 -7.385 18.995 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.345 -7.102 17.616 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.596 -8.403 15.525 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.287 -7.206 15.382 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.898 -8.923 15.642 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.065 -9.485 17.737 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.364 -9.989 17.871 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.114 -9.034 19.171 1.00 0.00 H new ATOM 457 N LYS A 29 -0.692 -4.400 18.624 1.00 0.00 N ATOM 458 CA LYS A 29 -1.613 -3.306 18.923 1.00 0.00 C ATOM 459 C LYS A 29 -1.436 -2.167 17.920 1.00 0.00 C ATOM 460 O LYS A 29 -2.409 -1.523 17.525 1.00 0.00 O ATOM 461 CB LYS A 29 -1.424 -2.788 20.362 1.00 0.00 C ATOM 462 CG LYS A 29 -1.933 -3.836 21.359 1.00 0.00 C ATOM 463 CD LYS A 29 -1.745 -3.314 22.785 1.00 0.00 C ATOM 464 CE LYS A 29 -2.234 -4.366 23.782 1.00 0.00 C ATOM 465 NZ LYS A 29 -3.693 -4.595 23.587 1.00 0.00 N1+ ATOM 0 H LYS A 29 -0.000 -4.589 19.350 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.628 -3.695 18.838 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.371 -2.577 20.547 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.965 -1.851 20.496 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.986 -4.049 21.174 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.390 -4.772 21.228 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.694 -3.088 22.965 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.299 -2.385 22.920 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.687 -5.298 23.641 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.040 -4.034 24.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.091 -5.044 24.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.168 -3.685 23.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.840 -5.217 22.766 1.00 0.00 H new ATOM 479 N SER A 30 -0.193 -1.919 17.508 1.00 0.00 N ATOM 480 CA SER A 30 0.083 -0.855 16.550 1.00 0.00 C ATOM 481 C SER A 30 -0.617 -1.128 15.217 1.00 0.00 C ATOM 482 O SER A 30 -1.094 -0.203 14.562 1.00 0.00 O ATOM 483 CB SER A 30 1.595 -0.691 16.335 1.00 0.00 C ATOM 484 OG SER A 30 2.191 -0.240 17.544 1.00 0.00 O ATOM 0 H SER A 30 0.629 -2.436 17.820 1.00 0.00 H new ATOM 0 HA SER A 30 -0.309 0.075 16.961 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.036 -1.640 16.029 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.786 0.022 15.533 1.00 0.00 H new ATOM 0 HG SER A 30 3.157 -0.135 17.413 1.00 0.00 H new ATOM 490 N GLU A 31 -0.677 -2.398 14.817 1.00 0.00 N ATOM 491 CA GLU A 31 -1.326 -2.754 13.556 1.00 0.00 C ATOM 492 C GLU A 31 -2.810 -2.371 13.591 1.00 0.00 C ATOM 493 O GLU A 31 -3.365 -1.930 12.585 1.00 0.00 O ATOM 494 CB GLU A 31 -1.171 -4.254 13.250 1.00 0.00 C ATOM 495 CG GLU A 31 -1.800 -4.567 11.889 1.00 0.00 C ATOM 496 CD GLU A 31 -1.586 -6.037 11.544 1.00 0.00 C ATOM 497 OE1 GLU A 31 -0.981 -6.731 12.344 1.00 0.00 O ATOM 498 OE2 GLU A 31 -2.030 -6.446 10.484 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.291 -3.186 15.338 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.835 -2.195 12.760 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.116 -4.528 13.246 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.651 -4.846 14.029 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.866 -4.341 11.911 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.356 -3.935 11.120 1.00 0.00 H new ATOM 505 N ALA A 32 -3.448 -2.550 14.750 1.00 0.00 N ATOM 506 CA ALA A 32 -4.870 -2.224 14.889 1.00 0.00 C ATOM 507 C ALA A 32 -5.109 -0.731 14.682 1.00 0.00 C ATOM 508 O ALA A 32 -6.221 -0.312 14.362 1.00 0.00 O ATOM 509 CB ALA A 32 -5.390 -2.639 16.272 1.00 0.00 C ATOM 0 H ALA A 32 -3.010 -2.914 15.596 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.412 -2.778 14.123 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.448 -2.388 16.354 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.261 -3.714 16.402 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.831 -2.111 17.044 1.00 0.00 H new ATOM 515 N ALA A 33 -4.064 0.069 14.871 1.00 0.00 N ATOM 516 CA ALA A 33 -4.185 1.518 14.706 1.00 0.00 C ATOM 517 C ALA A 33 -4.608 1.865 13.278 1.00 0.00 C ATOM 518 O ALA A 33 -5.301 2.858 13.056 1.00 0.00 O ATOM 519 CB ALA A 33 -2.870 2.234 15.054 1.00 0.00 C ATOM 0 H ALA A 33 -3.133 -0.254 15.135 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.954 1.864 15.397 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.995 3.309 14.921 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.605 2.025 16.091 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.076 1.877 14.398 1.00 0.00 H new ATOM 525 N ASP A 34 -4.185 1.050 12.312 1.00 0.00 N ATOM 526 CA ASP A 34 -4.534 1.299 10.912 1.00 0.00 C ATOM 527 C ASP A 34 -4.121 2.708 10.502 1.00 0.00 C ATOM 528 O ASP A 34 -4.850 3.394 9.785 1.00 0.00 O ATOM 529 CB ASP A 34 -6.041 1.127 10.709 1.00 0.00 C ATOM 530 CG ASP A 34 -6.425 -0.340 10.869 1.00 0.00 C ATOM 531 OD1 ASP A 34 -5.532 -1.171 10.841 1.00 0.00 O ATOM 532 OD2 ASP A 34 -7.605 -0.611 11.015 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.609 0.223 12.468 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.001 0.580 10.290 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.585 1.735 11.432 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.325 1.480 9.718 1.00 0.00 H new ATOM 537 N HIS A 35 -2.948 3.132 10.962 1.00 0.00 N ATOM 538 CA HIS A 35 -2.448 4.467 10.634 1.00 0.00 C ATOM 539 C HIS A 35 -3.473 5.526 11.029 1.00 0.00 C ATOM 540 O HIS A 35 -3.643 6.526 10.331 1.00 0.00 O ATOM 541 CB HIS A 35 -2.169 4.563 9.132 1.00 0.00 C ATOM 542 CG HIS A 35 -1.107 3.567 8.754 1.00 0.00 C ATOM 543 ND1 HIS A 35 -1.402 2.240 8.482 1.00 0.00 N ATOM 544 CD2 HIS A 35 0.251 3.687 8.603 1.00 0.00 C ATOM 545 CE1 HIS A 35 -0.246 1.621 8.182 1.00 0.00 C ATOM 546 NE2 HIS A 35 0.794 2.457 8.240 1.00 0.00 N ATOM 0 H HIS A 35 -2.330 2.579 11.557 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.525 4.640 11.187 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.082 4.369 8.569 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.845 5.571 8.875 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.814 4.598 8.744 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.168 0.575 7.925 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.774 2.241 8.058 1.00 0.00 H new ATOM 554 N ASP A 36 -4.157 5.299 12.149 1.00 0.00 N ATOM 555 CA ASP A 36 -5.168 6.247 12.618 1.00 0.00 C ATOM 556 C ASP A 36 -6.188 6.524 11.514 1.00 0.00 C ATOM 557 O ASP A 36 -6.681 7.644 11.381 1.00 0.00 O ATOM 558 CB ASP A 36 -4.494 7.559 13.027 1.00 0.00 C ATOM 559 CG ASP A 36 -3.661 7.347 14.287 1.00 0.00 C ATOM 560 OD1 ASP A 36 -3.848 6.328 14.931 1.00 0.00 O ATOM 561 OD2 ASP A 36 -2.849 8.206 14.588 1.00 0.00 O1- ATOM 0 H ASP A 36 -4.033 4.479 12.742 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.682 5.815 13.477 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.859 7.919 12.218 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.249 8.325 13.205 1.00 0.00 H new ATOM 566 N LYS A 37 -6.498 5.499 10.718 1.00 0.00 N ATOM 567 CA LYS A 37 -7.461 5.659 9.626 1.00 0.00 C ATOM 568 C LYS A 37 -8.846 6.033 10.165 1.00 0.00 C ATOM 569 O LYS A 37 -9.542 6.857 9.572 1.00 0.00 O ATOM 570 CB LYS A 37 -7.538 4.383 8.762 1.00 0.00 C ATOM 571 CG LYS A 37 -8.521 4.599 7.606 1.00 0.00 C ATOM 572 CD LYS A 37 -8.563 3.345 6.730 1.00 0.00 C ATOM 573 CE LYS A 37 -9.548 3.557 5.580 1.00 0.00 C ATOM 574 NZ LYS A 37 -9.581 2.338 4.723 1.00 0.00 N1+ ATOM 0 H LYS A 37 -6.103 4.563 10.806 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.112 6.475 8.993 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.551 4.137 8.371 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.859 3.538 9.372 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.515 4.816 7.996 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.216 5.460 7.012 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.569 3.130 6.337 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.863 2.483 7.325 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.543 3.765 5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.251 4.423 4.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.251 2.482 3.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.632 2.159 4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.883 1.522 5.292 1.00 0.00 H new ATOM 588 N LYS A 38 -9.247 5.426 11.283 1.00 0.00 N ATOM 589 CA LYS A 38 -10.555 5.715 11.865 1.00 0.00 C ATOM 590 C LYS A 38 -10.656 7.183 12.284 1.00 0.00 C ATOM 591 O LYS A 38 -11.716 7.796 12.156 1.00 0.00 O ATOM 592 CB LYS A 38 -10.834 4.800 13.068 1.00 0.00 C ATOM 593 CG LYS A 38 -11.049 3.367 12.576 1.00 0.00 C ATOM 594 CD LYS A 38 -11.330 2.453 13.770 1.00 0.00 C ATOM 595 CE LYS A 38 -11.609 1.034 13.272 1.00 0.00 C ATOM 596 NZ LYS A 38 -10.400 0.503 12.580 1.00 0.00 N1+ ATOM 0 H LYS A 38 -8.693 4.741 11.796 1.00 0.00 H new ATOM 0 HA LYS A 38 -11.308 5.522 11.101 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.999 4.835 13.767 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.715 5.148 13.607 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.883 3.333 11.875 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.167 3.020 12.039 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -10.477 2.451 14.448 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.185 2.826 14.334 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.874 0.389 14.110 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.459 1.037 12.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.465 -0.533 12.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.341 0.909 11.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.549 0.762 13.120 1.00 0.00 H new ATOM 610 N GLU A 39 -9.559 7.746 12.788 1.00 0.00 N ATOM 611 CA GLU A 39 -9.564 9.142 13.219 1.00 0.00 C ATOM 612 C GLU A 39 -9.846 10.073 12.040 1.00 0.00 C ATOM 613 O GLU A 39 -10.512 11.096 12.197 1.00 0.00 O ATOM 614 CB GLU A 39 -8.230 9.517 13.884 1.00 0.00 C ATOM 615 CG GLU A 39 -8.119 8.803 15.233 1.00 0.00 C ATOM 616 CD GLU A 39 -6.738 9.037 15.836 1.00 0.00 C ATOM 617 OE1 GLU A 39 -5.882 9.542 15.128 1.00 0.00 O ATOM 618 OE2 GLU A 39 -6.556 8.709 16.996 1.00 0.00 O1- ATOM 0 H GLU A 39 -8.667 7.265 12.907 1.00 0.00 H new ATOM 0 HA GLU A 39 -10.360 9.261 13.954 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.397 9.234 13.240 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.171 10.596 14.025 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.888 9.170 15.912 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.292 7.735 15.103 1.00 0.00 H new ATOM 625 N ALA A 40 -9.336 9.721 10.859 1.00 0.00 N ATOM 626 CA ALA A 40 -9.549 10.551 9.674 1.00 0.00 C ATOM 627 C ALA A 40 -11.037 10.652 9.343 1.00 0.00 C ATOM 628 O ALA A 40 -11.481 11.637 8.752 1.00 0.00 O ATOM 629 CB ALA A 40 -8.784 9.992 8.463 1.00 0.00 C ATOM 0 H ALA A 40 -8.781 8.880 10.699 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.168 11.547 9.897 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.960 10.629 7.596 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.717 9.969 8.686 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.132 8.982 8.248 1.00 0.00 H new ATOM 635 N GLU A 41 -11.805 9.632 9.721 1.00 0.00 N ATOM 636 CA GLU A 41 -13.239 9.632 9.447 1.00 0.00 C ATOM 637 C GLU A 41 -13.936 10.740 10.235 1.00 0.00 C ATOM 638 O GLU A 41 -14.979 11.244 9.819 1.00 0.00 O ATOM 639 CB GLU A 41 -13.856 8.274 9.805 1.00 0.00 C ATOM 640 CG GLU A 41 -13.263 7.189 8.904 1.00 0.00 C ATOM 641 CD GLU A 41 -13.718 7.397 7.464 1.00 0.00 C ATOM 642 OE1 GLU A 41 -14.704 8.090 7.270 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.075 6.862 6.577 1.00 0.00 O1- ATOM 0 H GLU A 41 -11.464 8.805 10.211 1.00 0.00 H new ATOM 0 HA GLU A 41 -13.380 9.814 8.382 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.661 8.039 10.851 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -14.938 8.311 9.683 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.175 7.216 8.957 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -13.575 6.205 9.253 1.00 0.00 H new ATOM 650 N ARG A 42 -13.356 11.116 11.371 1.00 0.00 N ATOM 651 CA ARG A 42 -13.939 12.168 12.201 1.00 0.00 C ATOM 652 C ARG A 42 -13.968 13.495 11.437 1.00 0.00 C ATOM 653 O ARG A 42 -14.904 14.281 11.583 1.00 0.00 O ATOM 654 CB ARG A 42 -13.152 12.333 13.518 1.00 0.00 C ATOM 655 CG ARG A 42 -13.356 11.110 14.431 1.00 0.00 C ATOM 656 CD ARG A 42 -14.682 11.219 15.201 1.00 0.00 C ATOM 657 NE ARG A 42 -14.692 12.429 16.017 1.00 0.00 N ATOM 658 CZ ARG A 42 -14.104 12.461 17.210 1.00 0.00 C ATOM 659 NH1 ARG A 42 -14.128 13.555 17.919 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -13.504 11.398 17.670 1.00 0.00 N ATOM 0 H ARG A 42 -12.493 10.714 11.736 1.00 0.00 H new ATOM 0 HA ARG A 42 -14.961 11.877 12.446 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -12.091 12.458 13.300 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -13.480 13.236 14.033 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.352 10.199 13.833 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -12.527 11.033 15.134 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -15.517 11.237 14.501 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -14.816 10.343 15.835 1.00 0.00 H new ATOM 0 HE ARG A 42 -15.158 13.266 15.666 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -14.597 14.386 17.559 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -13.677 13.580 18.834 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -13.486 10.542 17.115 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -13.053 11.422 18.585 1.00 0.00 H new ATOM 674 N LYS A 43 -12.937 13.743 10.627 1.00 0.00 N ATOM 675 CA LYS A 43 -12.860 14.983 9.856 1.00 0.00 C ATOM 676 C LYS A 43 -13.955 15.036 8.792 1.00 0.00 C ATOM 677 O LYS A 43 -14.324 16.114 8.324 1.00 0.00 O ATOM 678 CB LYS A 43 -11.490 15.106 9.181 1.00 0.00 C ATOM 679 CG LYS A 43 -10.410 15.295 10.249 1.00 0.00 C ATOM 680 CD LYS A 43 -9.042 15.416 9.576 1.00 0.00 C ATOM 681 CE LYS A 43 -7.963 15.607 10.644 1.00 0.00 C ATOM 682 NZ LYS A 43 -6.630 15.718 9.987 1.00 0.00 N1+ ATOM 0 H LYS A 43 -12.151 13.108 10.489 1.00 0.00 H new ATOM 0 HA LYS A 43 -13.001 15.814 10.547 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -11.282 14.213 8.592 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -11.487 15.950 8.492 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -10.618 16.189 10.837 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.414 14.451 10.939 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.833 14.522 8.989 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -9.038 16.259 8.885 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.169 16.504 11.228 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.970 14.766 11.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.896 15.848 10.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.435 14.850 9.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.628 16.534 9.342 1.00 0.00 H new ATOM 696 N ALA A 44 -14.466 13.871 8.410 1.00 0.00 N ATOM 697 CA ALA A 44 -15.515 13.808 7.390 1.00 0.00 C ATOM 698 C ALA A 44 -16.759 14.565 7.851 1.00 0.00 C ATOM 699 O ALA A 44 -17.564 15.009 7.032 1.00 0.00 O ATOM 700 CB ALA A 44 -15.887 12.352 7.073 1.00 0.00 C ATOM 0 H ALA A 44 -14.178 12.966 8.783 1.00 0.00 H new ATOM 0 HA ALA A 44 -15.126 14.276 6.485 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -16.668 12.333 6.313 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -15.008 11.824 6.703 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -16.250 11.864 7.978 1.00 0.00 H new ATOM 706 N LEU A 45 -16.912 14.711 9.164 1.00 0.00 N ATOM 707 CA LEU A 45 -18.066 15.418 9.714 1.00 0.00 C ATOM 708 C LEU A 45 -18.018 16.895 9.327 1.00 0.00 C ATOM 709 O LEU A 45 -19.057 17.541 9.190 1.00 0.00 O ATOM 710 CB LEU A 45 -18.104 15.284 11.245 1.00 0.00 C ATOM 711 CG LEU A 45 -18.355 13.821 11.641 1.00 0.00 C ATOM 712 CD1 LEU A 45 -18.199 13.683 13.160 1.00 0.00 C ATOM 713 CD2 LEU A 45 -19.774 13.381 11.222 1.00 0.00 C ATOM 0 H LEU A 45 -16.259 14.354 9.861 1.00 0.00 H new ATOM 0 HA LEU A 45 -18.969 14.970 9.299 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -17.162 15.628 11.671 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.889 15.919 11.654 1.00 0.00 H new ATOM 0 HG LEU A 45 -17.633 13.184 11.131 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -18.375 12.648 13.451 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -17.190 13.975 13.450 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -18.921 14.329 13.660 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -19.933 12.342 11.511 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -20.512 14.012 11.717 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -19.881 13.477 10.142 1.00 0.00 H new ATOM 725 N GLU A 46 -16.809 17.425 9.151 1.00 0.00 N ATOM 726 CA GLU A 46 -16.651 18.831 8.781 1.00 0.00 C ATOM 727 C GLU A 46 -17.298 19.105 7.421 1.00 0.00 C ATOM 728 O GLU A 46 -17.891 20.163 7.215 1.00 0.00 O ATOM 729 CB GLU A 46 -15.165 19.241 8.766 1.00 0.00 C ATOM 730 CG GLU A 46 -15.049 20.732 8.432 1.00 0.00 C ATOM 731 CD GLU A 46 -13.589 21.166 8.493 1.00 0.00 C ATOM 732 OE1 GLU A 46 -12.752 20.325 8.779 1.00 0.00 O ATOM 733 OE2 GLU A 46 -13.328 22.334 8.253 1.00 0.00 O1- ATOM 0 H GLU A 46 -15.935 16.910 9.257 1.00 0.00 H new ATOM 0 HA GLU A 46 -17.157 19.434 9.535 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -14.711 19.038 9.736 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -14.621 18.649 8.030 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -15.453 20.923 7.438 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -15.641 21.318 9.135 1.00 0.00 H new