USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=6 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 Set 1.1: A 17 ASN : amide:sc= -0.339 K(o=-3.1,f=-4.8!) USER MOD Set 1.2: A 20 HIS : no HE2:sc= -2.8 K(o=-3.1,f=-8.4!) USER MOD Single : A 5 LYS NZ :NH3+ 162:sc= -0.0612 (180deg=-0.484) USER MOD Single : A 7 THR OG1 : rot -11:sc= 0.507 USER MOD Single : A 13 GLN : amide:sc= -0.716! K(o=-0.72!,f=-1.6) USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= -0.057 (180deg=-0.511) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 133:sc= -0.151 (180deg=-0.844) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 1.158 8.687 28.222 1.00 0.00 N ATOM 22 CA VAL A 3 1.520 8.941 29.614 1.00 0.00 C ATOM 23 C VAL A 3 2.639 7.996 30.060 1.00 0.00 C ATOM 24 O VAL A 3 3.549 8.405 30.781 1.00 0.00 O ATOM 25 CB VAL A 3 0.291 8.808 30.542 1.00 0.00 C ATOM 26 CG1 VAL A 3 0.742 8.841 32.007 1.00 0.00 C ATOM 27 CG2 VAL A 3 -0.669 9.981 30.301 1.00 0.00 C ATOM 0 HA VAL A 3 1.885 9.966 29.686 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.211 7.864 30.328 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.127 8.747 32.658 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.427 8.015 32.195 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.247 9.785 32.211 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.534 9.884 30.957 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.157 10.920 30.513 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.999 9.974 29.262 1.00 0.00 H new ATOM 37 N GLU A 4 2.570 6.735 29.634 1.00 0.00 N ATOM 38 CA GLU A 4 3.593 5.761 30.014 1.00 0.00 C ATOM 39 C GLU A 4 4.962 6.187 29.476 1.00 0.00 C ATOM 40 O GLU A 4 5.974 6.028 30.158 1.00 0.00 O ATOM 41 CB GLU A 4 3.223 4.346 29.515 1.00 0.00 C ATOM 42 CG GLU A 4 4.294 3.336 29.950 1.00 0.00 C ATOM 43 CD GLU A 4 4.355 3.258 31.473 1.00 0.00 C ATOM 44 OE1 GLU A 4 3.384 3.637 32.107 1.00 0.00 O ATOM 45 OE2 GLU A 4 5.373 2.821 31.983 1.00 0.00 O1- ATOM 0 H GLU A 4 1.830 6.368 29.036 1.00 0.00 H new ATOM 0 HA GLU A 4 3.645 5.728 31.102 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.252 4.053 29.915 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.133 4.347 28.429 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.067 2.353 29.537 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.266 3.632 29.554 1.00 0.00 H new ATOM 52 N LYS A 5 4.994 6.728 28.258 1.00 0.00 N ATOM 53 CA LYS A 5 6.255 7.166 27.667 1.00 0.00 C ATOM 54 C LYS A 5 6.832 8.347 28.444 1.00 0.00 C ATOM 55 O LYS A 5 8.047 8.539 28.485 1.00 0.00 O ATOM 56 CB LYS A 5 6.061 7.556 26.195 1.00 0.00 C ATOM 57 CG LYS A 5 5.743 6.304 25.374 1.00 0.00 C ATOM 58 CD LYS A 5 5.554 6.690 23.907 1.00 0.00 C ATOM 59 CE LYS A 5 5.293 5.432 23.077 1.00 0.00 C ATOM 60 NZ LYS A 5 4.028 4.790 23.532 1.00 0.00 N1+ ATOM 0 H LYS A 5 4.173 6.871 27.670 1.00 0.00 H new ATOM 0 HA LYS A 5 6.956 6.333 27.719 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.251 8.280 26.103 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.962 8.036 25.813 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.551 5.579 25.469 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.840 5.826 25.755 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.719 7.384 23.807 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.442 7.204 23.538 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.223 5.689 22.020 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.125 4.735 23.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.689 4.134 22.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.202 4.266 24.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.309 5.522 23.701 1.00 0.00 H new ATOM 74 N LEU A 6 5.954 9.138 29.058 1.00 0.00 N ATOM 75 CA LEU A 6 6.401 10.298 29.829 1.00 0.00 C ATOM 76 C LEU A 6 7.273 9.861 31.007 1.00 0.00 C ATOM 77 O LEU A 6 8.266 10.516 31.325 1.00 0.00 O ATOM 78 CB LEU A 6 5.198 11.136 30.315 1.00 0.00 C ATOM 79 CG LEU A 6 5.682 12.349 31.127 1.00 0.00 C ATOM 80 CD1 LEU A 6 6.575 13.251 30.259 1.00 0.00 C ATOM 81 CD2 LEU A 6 4.461 13.143 31.605 1.00 0.00 C ATOM 0 H LEU A 6 4.943 9.001 29.038 1.00 0.00 H new ATOM 0 HA LEU A 6 7.004 10.927 29.175 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.612 11.473 29.460 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.541 10.519 30.928 1.00 0.00 H new ATOM 0 HG LEU A 6 6.263 12.003 31.982 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.910 14.105 30.847 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.441 12.684 29.916 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.008 13.604 29.397 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.792 14.006 32.182 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.887 13.482 30.743 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.835 12.506 32.230 1.00 0.00 H new ATOM 93 N THR A 7 6.905 8.753 31.655 1.00 0.00 N ATOM 94 CA THR A 7 7.676 8.255 32.793 1.00 0.00 C ATOM 95 C THR A 7 8.871 7.436 32.315 1.00 0.00 C ATOM 96 O THR A 7 9.768 7.117 33.094 1.00 0.00 O ATOM 97 CB THR A 7 6.791 7.391 33.696 1.00 0.00 C ATOM 98 OG1 THR A 7 6.269 6.304 32.945 1.00 0.00 O ATOM 99 CG2 THR A 7 5.638 8.229 34.263 1.00 0.00 C ATOM 0 H THR A 7 6.089 8.191 31.414 1.00 0.00 H new ATOM 0 HA THR A 7 8.039 9.113 33.359 1.00 0.00 H new ATOM 0 HB THR A 7 7.389 7.009 34.523 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.447 6.449 31.992 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.015 7.605 34.904 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.042 9.057 34.845 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.036 8.622 33.443 1.00 0.00 H new ATOM 107 N ALA A 8 8.877 7.101 31.028 1.00 0.00 N ATOM 108 CA ALA A 8 9.976 6.318 30.459 1.00 0.00 C ATOM 109 C ALA A 8 10.304 5.128 31.356 1.00 0.00 C ATOM 110 O ALA A 8 11.441 4.655 31.383 1.00 0.00 O ATOM 111 CB ALA A 8 11.217 7.199 30.307 1.00 0.00 C ATOM 0 H ALA A 8 8.145 7.354 30.365 1.00 0.00 H new ATOM 0 HA ALA A 8 9.668 5.949 29.481 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.031 6.611 29.883 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.991 8.035 29.645 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.515 7.580 31.284 1.00 0.00 H new ATOM 117 N ASP A 9 9.303 4.648 32.087 1.00 0.00 N ATOM 118 CA ASP A 9 9.501 3.509 32.982 1.00 0.00 C ATOM 119 C ASP A 9 9.861 2.258 32.185 1.00 0.00 C ATOM 120 O ASP A 9 10.525 1.357 32.696 1.00 0.00 O ATOM 121 CB ASP A 9 8.239 3.247 33.816 1.00 0.00 C ATOM 122 CG ASP A 9 8.061 4.354 34.849 1.00 0.00 C ATOM 123 OD1 ASP A 9 9.000 5.104 35.054 1.00 0.00 O ATOM 124 OD2 ASP A 9 6.985 4.435 35.420 1.00 0.00 O1- ATOM 0 H ASP A 9 8.355 5.024 32.079 1.00 0.00 H new ATOM 0 HA ASP A 9 10.323 3.750 33.656 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.366 3.201 33.165 1.00 0.00 H new ATOM 0 HB3 ASP A 9 8.316 2.281 34.315 1.00 0.00 H new ATOM 129 N ALA A 10 9.414 2.207 30.932 1.00 0.00 N ATOM 130 CA ALA A 10 9.698 1.052 30.080 1.00 0.00 C ATOM 131 C ALA A 10 11.204 0.888 29.879 1.00 0.00 C ATOM 132 O ALA A 10 11.689 -0.225 29.666 1.00 0.00 O ATOM 133 CB ALA A 10 9.002 1.185 28.715 1.00 0.00 C ATOM 0 H ALA A 10 8.861 2.940 30.488 1.00 0.00 H new ATOM 0 HA ALA A 10 9.308 0.167 30.583 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.231 0.312 28.103 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.924 1.253 28.861 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.357 2.084 28.212 1.00 0.00 H new ATOM 139 N GLU A 11 11.939 1.996 29.944 1.00 0.00 N ATOM 140 CA GLU A 11 13.387 1.944 29.763 1.00 0.00 C ATOM 141 C GLU A 11 14.038 1.096 30.856 1.00 0.00 C ATOM 142 O GLU A 11 15.003 0.376 30.598 1.00 0.00 O ATOM 143 CB GLU A 11 13.992 3.358 29.755 1.00 0.00 C ATOM 144 CG GLU A 11 13.573 4.081 28.474 1.00 0.00 C ATOM 145 CD GLU A 11 14.025 5.537 28.525 1.00 0.00 C ATOM 146 OE1 GLU A 11 14.432 5.974 29.589 1.00 0.00 O ATOM 147 OE2 GLU A 11 13.957 6.194 27.500 1.00 0.00 O1- ATOM 0 H GLU A 11 11.562 2.928 30.118 1.00 0.00 H new ATOM 0 HA GLU A 11 13.587 1.480 28.797 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.653 3.916 30.628 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.079 3.301 29.815 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.011 3.586 27.607 1.00 0.00 H new ATOM 0 HG3 GLU A 11 12.491 4.032 28.356 1.00 0.00 H new ATOM 154 N LEU A 12 13.507 1.178 32.077 1.00 0.00 N ATOM 155 CA LEU A 12 14.057 0.399 33.186 1.00 0.00 C ATOM 156 C LEU A 12 13.889 -1.097 32.920 1.00 0.00 C ATOM 157 O LEU A 12 14.757 -1.896 33.270 1.00 0.00 O ATOM 158 CB LEU A 12 13.396 0.782 34.524 1.00 0.00 C ATOM 159 CG LEU A 12 13.829 2.196 34.952 1.00 0.00 C ATOM 160 CD1 LEU A 12 12.981 2.634 36.151 1.00 0.00 C ATOM 161 CD2 LEU A 12 15.324 2.213 35.340 1.00 0.00 C ATOM 0 H LEU A 12 12.710 1.766 32.320 1.00 0.00 H new ATOM 0 HA LEU A 12 15.120 0.628 33.260 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.311 0.741 34.426 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.674 0.061 35.293 1.00 0.00 H new ATOM 0 HG LEU A 12 13.682 2.882 34.118 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.280 3.635 36.462 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.928 2.641 35.869 1.00 0.00 H new ATOM 0 HD13 LEU A 12 13.131 1.938 36.976 1.00 0.00 H new ATOM 0 HD21 LEU A 12 15.611 3.221 35.639 1.00 0.00 H new ATOM 0 HD22 LEU A 12 15.492 1.526 36.170 1.00 0.00 H new ATOM 0 HD23 LEU A 12 15.925 1.904 34.485 1.00 0.00 H new ATOM 173 N GLN A 13 12.772 -1.473 32.298 1.00 0.00 N ATOM 174 CA GLN A 13 12.519 -2.881 31.996 1.00 0.00 C ATOM 175 C GLN A 13 13.586 -3.424 31.044 1.00 0.00 C ATOM 176 O GLN A 13 13.997 -4.579 31.159 1.00 0.00 O ATOM 177 CB GLN A 13 11.112 -3.082 31.400 1.00 0.00 C ATOM 178 CG GLN A 13 10.846 -4.577 31.209 1.00 0.00 C ATOM 179 CD GLN A 13 9.451 -4.788 30.629 1.00 0.00 C ATOM 180 OE1 GLN A 13 9.139 -4.271 29.558 1.00 0.00 O ATOM 181 NE2 GLN A 13 8.589 -5.519 31.281 1.00 0.00 N ATOM 0 H GLN A 13 12.037 -0.833 31.997 1.00 0.00 H new ATOM 0 HA GLN A 13 12.568 -3.438 32.932 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.361 -2.650 32.061 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.033 -2.563 30.445 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.595 -5.006 30.543 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.934 -5.096 32.164 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.851 -5.946 32.169 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.653 -5.663 30.902 1.00 0.00 H new ATOM 190 N ARG A 14 14.034 -2.590 30.106 1.00 0.00 N ATOM 191 CA ARG A 14 15.053 -3.014 29.149 1.00 0.00 C ATOM 192 C ARG A 14 16.350 -3.376 29.871 1.00 0.00 C ATOM 193 O ARG A 14 17.059 -4.293 29.458 1.00 0.00 O ATOM 194 CB ARG A 14 15.314 -1.924 28.099 1.00 0.00 C ATOM 195 CG ARG A 14 14.096 -1.800 27.183 1.00 0.00 C ATOM 196 CD ARG A 14 14.348 -0.713 26.138 1.00 0.00 C ATOM 197 NE ARG A 14 13.200 -0.591 25.248 1.00 0.00 N ATOM 198 CZ ARG A 14 13.198 0.279 24.244 1.00 0.00 C ATOM 199 NH1 ARG A 14 12.159 0.368 23.459 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 14.235 1.044 24.042 1.00 0.00 N ATOM 0 H ARG A 14 13.712 -1.629 29.989 1.00 0.00 H new ATOM 0 HA ARG A 14 14.680 -3.899 28.634 1.00 0.00 H new ATOM 0 HB2 ARG A 14 15.513 -0.971 28.589 1.00 0.00 H new ATOM 0 HB3 ARG A 14 16.199 -2.172 27.514 1.00 0.00 H new ATOM 0 HG2 ARG A 14 13.900 -2.753 26.691 1.00 0.00 H new ATOM 0 HG3 ARG A 14 13.210 -1.556 27.770 1.00 0.00 H new ATOM 0 HD2 ARG A 14 14.536 0.240 26.633 1.00 0.00 H new ATOM 0 HD3 ARG A 14 15.240 -0.954 25.561 1.00 0.00 H new ATOM 0 HE ARG A 14 12.384 -1.184 25.399 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.348 -0.231 23.616 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.158 1.036 22.688 1.00 0.00 H new ATOM 0 HH21 ARG A 14 15.047 0.974 24.655 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.234 1.712 23.271 1.00 0.00 H new ATOM 214 N LEU A 15 16.658 -2.660 30.951 1.00 0.00 N ATOM 215 CA LEU A 15 17.876 -2.937 31.708 1.00 0.00 C ATOM 216 C LEU A 15 17.847 -4.374 32.232 1.00 0.00 C ATOM 217 O LEU A 15 18.876 -5.054 32.249 1.00 0.00 O ATOM 218 CB LEU A 15 18.057 -1.932 32.867 1.00 0.00 C ATOM 219 CG LEU A 15 19.340 -2.247 33.654 1.00 0.00 C ATOM 220 CD1 LEU A 15 20.570 -2.148 32.734 1.00 0.00 C ATOM 221 CD2 LEU A 15 19.476 -1.240 34.801 1.00 0.00 C ATOM 0 H LEU A 15 16.091 -1.895 31.317 1.00 0.00 H new ATOM 0 HA LEU A 15 18.730 -2.822 31.041 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.105 -0.917 32.473 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.195 -1.975 33.532 1.00 0.00 H new ATOM 0 HG LEU A 15 19.281 -3.261 34.049 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.471 -2.374 33.305 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.471 -2.861 31.916 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.641 -1.139 32.329 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.383 -1.453 35.367 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.531 -0.230 34.394 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.611 -1.319 35.459 1.00 0.00 H new ATOM 233 N LYS A 16 16.671 -4.838 32.653 1.00 0.00 N ATOM 234 CA LYS A 16 16.541 -6.200 33.161 1.00 0.00 C ATOM 235 C LYS A 16 16.933 -7.194 32.061 1.00 0.00 C ATOM 236 O LYS A 16 17.550 -8.223 32.335 1.00 0.00 O ATOM 237 CB LYS A 16 15.112 -6.468 33.671 1.00 0.00 C ATOM 238 CG LYS A 16 15.045 -7.852 34.315 1.00 0.00 C ATOM 239 CD LYS A 16 13.639 -8.078 34.876 1.00 0.00 C ATOM 240 CE LYS A 16 13.551 -9.467 35.510 1.00 0.00 C ATOM 241 NZ LYS A 16 14.507 -9.552 36.649 1.00 0.00 N1+ ATOM 0 H LYS A 16 15.806 -4.298 32.652 1.00 0.00 H new ATOM 0 HA LYS A 16 17.214 -6.328 34.009 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.825 -5.705 34.395 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.403 -6.406 32.845 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.284 -8.620 33.580 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.785 -7.932 35.112 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.407 -7.314 35.618 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.900 -7.984 34.080 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.536 -9.656 35.858 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.782 -10.232 34.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.237 -10.341 37.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.468 -9.712 36.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.485 -8.663 37.188 1.00 0.00 H new ATOM 255 N ASN A 17 16.593 -6.858 30.814 1.00 0.00 N ATOM 256 CA ASN A 17 16.937 -7.706 29.666 1.00 0.00 C ATOM 257 C ASN A 17 16.321 -9.107 29.767 1.00 0.00 C ATOM 258 O ASN A 17 16.968 -10.092 29.415 1.00 0.00 O ATOM 259 CB ASN A 17 18.460 -7.836 29.571 1.00 0.00 C ATOM 260 CG ASN A 17 18.862 -8.320 28.180 1.00 0.00 C ATOM 261 OD1 ASN A 17 18.222 -7.969 27.191 1.00 0.00 O ATOM 262 ND2 ASN A 17 19.893 -9.110 28.046 1.00 0.00 N ATOM 0 H ASN A 17 16.082 -6.009 30.572 1.00 0.00 H new ATOM 0 HA ASN A 17 16.530 -7.229 28.774 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.928 -6.874 29.779 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.820 -8.535 30.326 1.00 0.00 H new ATOM 0 HD21 ASN A 17 20.168 -9.437 27.120 1.00 0.00 H new ATOM 0 HD22 ASN A 17 20.423 -9.400 28.868 1.00 0.00 H new ATOM 269 N GLU A 18 15.071 -9.198 30.229 1.00 0.00 N ATOM 270 CA GLU A 18 14.395 -10.498 30.343 1.00 0.00 C ATOM 271 C GLU A 18 12.907 -10.357 29.956 1.00 0.00 C ATOM 272 O GLU A 18 12.351 -9.265 30.079 1.00 0.00 O ATOM 273 CB GLU A 18 14.520 -11.022 31.781 1.00 0.00 C ATOM 274 CG GLU A 18 15.996 -11.259 32.109 1.00 0.00 C ATOM 275 CD GLU A 18 16.134 -11.841 33.513 1.00 0.00 C ATOM 276 OE1 GLU A 18 15.116 -12.046 34.152 1.00 0.00 O ATOM 277 OE2 GLU A 18 17.259 -12.073 33.926 1.00 0.00 O1- ATOM 0 H GLU A 18 14.511 -8.400 30.527 1.00 0.00 H new ATOM 0 HA GLU A 18 14.867 -11.207 29.663 1.00 0.00 H new ATOM 0 HB2 GLU A 18 14.091 -10.304 32.480 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.958 -11.949 31.892 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.434 -11.941 31.380 1.00 0.00 H new ATOM 0 HG3 GLU A 18 16.547 -10.321 32.040 1.00 0.00 H new ATOM 284 N ARG A 19 12.257 -11.446 29.495 1.00 0.00 N ATOM 285 CA ARG A 19 10.838 -11.376 29.119 1.00 0.00 C ATOM 286 C ARG A 19 10.597 -10.331 28.033 1.00 0.00 C ATOM 287 O ARG A 19 9.794 -9.416 28.207 1.00 0.00 O ATOM 288 CB ARG A 19 9.979 -11.052 30.345 1.00 0.00 C ATOM 289 CG ARG A 19 10.070 -12.204 31.349 1.00 0.00 C ATOM 290 CD ARG A 19 9.192 -11.897 32.561 1.00 0.00 C ATOM 291 NE ARG A 19 9.302 -12.967 33.549 1.00 0.00 N ATOM 292 CZ ARG A 19 8.592 -14.085 33.436 1.00 0.00 C ATOM 293 NH1 ARG A 19 8.709 -15.026 34.332 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 7.776 -14.240 32.429 1.00 0.00 N ATOM 0 H ARG A 19 12.685 -12.364 29.377 1.00 0.00 H new ATOM 0 HA ARG A 19 10.554 -12.351 28.723 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.320 -10.125 30.807 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.942 -10.897 30.046 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.749 -13.134 30.881 1.00 0.00 H new ATOM 0 HG3 ARG A 19 11.104 -12.346 31.663 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.493 -10.949 33.006 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.154 -11.787 32.248 1.00 0.00 H new ATOM 0 HE ARG A 19 9.935 -12.854 34.340 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.345 -14.904 35.120 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.164 -15.884 34.245 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.684 -13.503 31.729 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.231 -15.098 32.342 1.00 0.00 H new ATOM 308 N HIS A 20 11.290 -10.482 26.906 1.00 0.00 N ATOM 309 CA HIS A 20 11.135 -9.549 25.785 1.00 0.00 C ATOM 310 C HIS A 20 10.006 -10.002 24.864 1.00 0.00 C ATOM 311 O HIS A 20 9.694 -9.336 23.879 1.00 0.00 O ATOM 312 CB HIS A 20 12.433 -9.458 24.979 1.00 0.00 C ATOM 313 CG HIS A 20 13.520 -8.881 25.839 1.00 0.00 C ATOM 314 ND1 HIS A 20 13.541 -7.543 26.197 1.00 0.00 N ATOM 315 CD2 HIS A 20 14.632 -9.443 26.416 1.00 0.00 C ATOM 316 CE1 HIS A 20 14.634 -7.344 26.955 1.00 0.00 C ATOM 317 NE2 HIS A 20 15.334 -8.470 27.120 1.00 0.00 N ATOM 0 H HIS A 20 11.960 -11.234 26.742 1.00 0.00 H new ATOM 0 HA HIS A 20 10.895 -8.568 26.196 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.723 -10.447 24.624 1.00 0.00 H new ATOM 0 HB3 HIS A 20 12.283 -8.834 24.098 1.00 0.00 H new ATOM 0 HD1 HIS A 20 12.853 -6.837 25.934 1.00 0.00 H new ATOM 0 HD2 HIS A 20 14.918 -10.481 26.336 1.00 0.00 H new ATOM 0 HE1 HIS A 20 14.912 -6.390 27.379 1.00 0.00 H new ATOM 325 N GLU A 21 9.396 -11.137 25.190 1.00 0.00 N ATOM 326 CA GLU A 21 8.301 -11.660 24.374 1.00 0.00 C ATOM 327 C GLU A 21 7.121 -10.685 24.374 1.00 0.00 C ATOM 328 O GLU A 21 6.459 -10.504 23.352 1.00 0.00 O ATOM 329 CB GLU A 21 7.853 -13.051 24.865 1.00 0.00 C ATOM 330 CG GLU A 21 6.744 -13.584 23.951 1.00 0.00 C ATOM 331 CD GLU A 21 6.345 -14.989 24.384 1.00 0.00 C ATOM 332 OE1 GLU A 21 6.919 -15.479 25.343 1.00 0.00 O ATOM 333 OE2 GLU A 21 5.469 -15.557 23.751 1.00 0.00 O1- ATOM 0 H GLU A 21 9.635 -11.707 26.001 1.00 0.00 H new ATOM 0 HA GLU A 21 8.665 -11.768 23.352 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.699 -13.738 24.866 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.493 -12.987 25.892 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.879 -12.922 23.991 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.088 -13.597 22.917 1.00 0.00 H new ATOM 340 N GLU A 22 6.855 -10.062 25.522 1.00 0.00 N ATOM 341 CA GLU A 22 5.742 -9.117 25.624 1.00 0.00 C ATOM 342 C GLU A 22 5.951 -7.934 24.681 1.00 0.00 C ATOM 343 O GLU A 22 5.003 -7.225 24.342 1.00 0.00 O ATOM 344 CB GLU A 22 5.588 -8.605 27.066 1.00 0.00 C ATOM 345 CG GLU A 22 6.740 -7.657 27.436 1.00 0.00 C ATOM 346 CD GLU A 22 6.661 -7.302 28.916 1.00 0.00 C ATOM 347 OE1 GLU A 22 5.765 -7.798 29.578 1.00 0.00 O ATOM 348 OE2 GLU A 22 7.499 -6.539 29.368 1.00 0.00 O1- ATOM 0 H GLU A 22 7.386 -10.191 26.383 1.00 0.00 H new ATOM 0 HA GLU A 22 4.832 -9.644 25.338 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.636 -8.086 27.172 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.570 -9.449 27.756 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.697 -8.130 27.217 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.686 -6.751 26.832 1.00 0.00 H new ATOM 355 N ALA A 23 7.195 -7.720 24.265 1.00 0.00 N ATOM 356 CA ALA A 23 7.503 -6.608 23.366 1.00 0.00 C ATOM 357 C ALA A 23 6.750 -6.757 22.044 1.00 0.00 C ATOM 358 O ALA A 23 6.290 -5.766 21.475 1.00 0.00 O ATOM 359 CB ALA A 23 9.018 -6.491 23.108 1.00 0.00 C ATOM 0 H ALA A 23 7.997 -8.291 24.530 1.00 0.00 H new ATOM 0 HA ALA A 23 7.175 -5.691 23.856 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.209 -5.654 22.436 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.536 -6.324 24.052 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.382 -7.412 22.653 1.00 0.00 H new ATOM 365 N GLU A 24 6.614 -7.992 21.555 1.00 0.00 N ATOM 366 CA GLU A 24 5.897 -8.217 20.300 1.00 0.00 C ATOM 367 C GLU A 24 4.429 -7.820 20.448 1.00 0.00 C ATOM 368 O GLU A 24 3.833 -7.273 19.520 1.00 0.00 O ATOM 369 CB GLU A 24 6.015 -9.681 19.840 1.00 0.00 C ATOM 370 CG GLU A 24 7.446 -9.957 19.362 1.00 0.00 C ATOM 371 CD GLU A 24 7.625 -11.446 19.090 1.00 0.00 C ATOM 372 OE1 GLU A 24 6.765 -12.210 19.493 1.00 0.00 O ATOM 373 OE2 GLU A 24 8.622 -11.801 18.482 1.00 0.00 O1- ATOM 0 H GLU A 24 6.982 -8.834 21.998 1.00 0.00 H new ATOM 0 HA GLU A 24 6.356 -7.590 19.535 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.759 -10.352 20.660 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.308 -9.878 19.034 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.653 -9.386 18.457 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.160 -9.628 20.117 1.00 0.00 H new ATOM 380 N LEU A 25 3.851 -8.089 21.618 1.00 0.00 N ATOM 381 CA LEU A 25 2.455 -7.742 21.865 1.00 0.00 C ATOM 382 C LEU A 25 2.268 -6.226 21.824 1.00 0.00 C ATOM 383 O LEU A 25 1.241 -5.733 21.360 1.00 0.00 O ATOM 384 CB LEU A 25 1.969 -8.303 23.213 1.00 0.00 C ATOM 385 CG LEU A 25 1.770 -9.819 23.102 1.00 0.00 C ATOM 386 CD1 LEU A 25 3.087 -10.495 22.702 1.00 0.00 C ATOM 387 CD2 LEU A 25 1.301 -10.365 24.455 1.00 0.00 C ATOM 0 H LEU A 25 4.323 -8.541 22.401 1.00 0.00 H new ATOM 0 HA LEU A 25 1.854 -8.194 21.076 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.695 -8.078 23.994 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.033 -7.824 23.501 1.00 0.00 H new ATOM 0 HG LEU A 25 1.020 -10.030 22.339 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.935 -11.572 22.626 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.418 -10.106 21.739 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.846 -10.288 23.457 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.158 -11.443 24.382 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.052 -10.149 25.215 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.359 -9.892 24.732 1.00 0.00 H new ATOM 399 N GLU A 26 3.265 -5.488 22.315 1.00 0.00 N ATOM 400 CA GLU A 26 3.180 -4.030 22.323 1.00 0.00 C ATOM 401 C GLU A 26 3.079 -3.492 20.894 1.00 0.00 C ATOM 402 O GLU A 26 2.351 -2.534 20.638 1.00 0.00 O ATOM 403 CB GLU A 26 4.385 -3.403 23.053 1.00 0.00 C ATOM 404 CG GLU A 26 4.229 -1.880 23.089 1.00 0.00 C ATOM 405 CD GLU A 26 5.378 -1.258 23.874 1.00 0.00 C ATOM 406 OE1 GLU A 26 6.223 -2.004 24.340 1.00 0.00 O ATOM 407 OE2 GLU A 26 5.396 -0.044 23.997 1.00 0.00 O1- ATOM 0 H GLU A 26 4.126 -5.869 22.706 1.00 0.00 H new ATOM 0 HA GLU A 26 2.278 -3.750 22.866 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.453 -3.796 24.068 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.311 -3.672 22.545 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.214 -1.483 22.074 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.277 -1.614 23.549 1.00 0.00 H new ATOM 414 N ARG A 27 3.807 -4.111 19.964 1.00 0.00 N ATOM 415 CA ARG A 27 3.775 -3.676 18.566 1.00 0.00 C ATOM 416 C ARG A 27 2.562 -4.273 17.856 1.00 0.00 C ATOM 417 O ARG A 27 2.170 -3.808 16.787 1.00 0.00 O ATOM 418 CB ARG A 27 5.054 -4.114 17.832 1.00 0.00 C ATOM 419 CG ARG A 27 6.320 -3.505 18.471 1.00 0.00 C ATOM 420 CD ARG A 27 6.416 -2.001 18.178 1.00 0.00 C ATOM 421 NE ARG A 27 7.693 -1.482 18.662 1.00 0.00 N ATOM 422 CZ ARG A 27 7.850 -1.097 19.926 1.00 0.00 C ATOM 423 NH1 ARG A 27 9.003 -0.641 20.331 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 6.850 -1.177 20.762 1.00 0.00 N ATOM 0 H ARG A 27 4.419 -4.906 20.149 1.00 0.00 H new ATOM 0 HA ARG A 27 3.709 -2.588 18.552 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.127 -5.201 17.847 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.994 -3.813 16.786 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.302 -3.669 19.548 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.205 -4.011 18.086 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.324 -1.824 17.107 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.593 -1.474 18.660 1.00 0.00 H new ATOM 0 HE ARG A 27 8.481 -1.413 18.018 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.785 -0.579 19.679 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.123 -0.346 21.300 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.949 -1.535 20.446 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.970 -0.882 21.731 1.00 0.00 H new ATOM 438 N LEU A 28 1.983 -5.310 18.450 1.00 0.00 N ATOM 439 CA LEU A 28 0.821 -5.968 17.848 1.00 0.00 C ATOM 440 C LEU A 28 -0.376 -5.014 17.753 1.00 0.00 C ATOM 441 O LEU A 28 -1.100 -5.027 16.757 1.00 0.00 O ATOM 442 CB LEU A 28 0.444 -7.245 18.635 1.00 0.00 C ATOM 443 CG LEU A 28 -0.777 -7.930 18.001 1.00 0.00 C ATOM 444 CD1 LEU A 28 -0.468 -8.333 16.550 1.00 0.00 C ATOM 445 CD2 LEU A 28 -1.123 -9.179 18.819 1.00 0.00 C ATOM 0 H LEU A 28 2.291 -5.712 19.336 1.00 0.00 H new ATOM 0 HA LEU A 28 1.094 -6.258 16.834 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.289 -7.934 18.647 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.226 -6.989 19.672 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.620 -7.239 17.998 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.341 -8.817 16.113 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.218 -7.444 15.971 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.375 -9.024 16.536 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.988 -9.674 18.379 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.274 -9.862 18.816 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.353 -8.890 19.845 1.00 0.00 H new ATOM 457 N LYS A 29 -0.598 -4.198 18.786 1.00 0.00 N ATOM 458 CA LYS A 29 -1.733 -3.270 18.772 1.00 0.00 C ATOM 459 C LYS A 29 -1.547 -2.183 17.714 1.00 0.00 C ATOM 460 O LYS A 29 -2.517 -1.575 17.266 1.00 0.00 O ATOM 461 CB LYS A 29 -1.942 -2.631 20.158 1.00 0.00 C ATOM 462 CG LYS A 29 -0.891 -1.538 20.433 1.00 0.00 C ATOM 463 CD LYS A 29 -1.042 -1.005 21.870 1.00 0.00 C ATOM 464 CE LYS A 29 -0.342 -1.938 22.865 1.00 0.00 C ATOM 465 NZ LYS A 29 -0.391 -1.334 24.227 1.00 0.00 N1+ ATOM 0 H LYS A 29 -0.021 -4.159 19.626 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.622 -3.847 18.518 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.942 -2.200 20.216 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.881 -3.400 20.928 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.111 -1.943 20.291 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.009 -0.722 19.720 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.616 -0.004 21.940 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.099 -0.920 22.124 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.828 -2.914 22.870 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.693 -2.099 22.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.083 -1.965 24.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.092 -0.413 24.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.382 -1.202 24.513 1.00 0.00 H new ATOM 479 N SER A 30 -0.299 -1.935 17.326 1.00 0.00 N ATOM 480 CA SER A 30 -0.019 -0.907 16.327 1.00 0.00 C ATOM 481 C SER A 30 -0.690 -1.248 14.997 1.00 0.00 C ATOM 482 O SER A 30 -1.187 -0.358 14.304 1.00 0.00 O ATOM 483 CB SER A 30 1.493 -0.721 16.135 1.00 0.00 C ATOM 484 OG SER A 30 2.058 -0.220 17.339 1.00 0.00 O ATOM 0 H SER A 30 0.523 -2.423 17.681 1.00 0.00 H new ATOM 0 HA SER A 30 -0.432 0.034 16.691 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.958 -1.670 15.869 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.685 -0.030 15.314 1.00 0.00 H new ATOM 0 HG SER A 30 3.024 -0.101 17.222 1.00 0.00 H new ATOM 490 N GLU A 31 -0.711 -2.531 14.639 1.00 0.00 N ATOM 491 CA GLU A 31 -1.338 -2.944 13.386 1.00 0.00 C ATOM 492 C GLU A 31 -2.835 -2.623 13.410 1.00 0.00 C ATOM 493 O GLU A 31 -3.408 -2.225 12.396 1.00 0.00 O ATOM 494 CB GLU A 31 -1.117 -4.443 13.116 1.00 0.00 C ATOM 495 CG GLU A 31 -1.725 -4.814 11.760 1.00 0.00 C ATOM 496 CD GLU A 31 -1.444 -6.279 11.449 1.00 0.00 C ATOM 497 OE1 GLU A 31 -0.811 -6.929 12.265 1.00 0.00 O ATOM 498 OE2 GLU A 31 -1.867 -6.732 10.397 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.308 -3.290 15.188 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.868 -2.385 12.576 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.051 -4.671 13.123 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.575 -5.037 13.907 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.800 -4.636 11.773 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.306 -4.180 10.978 1.00 0.00 H new ATOM 505 N ALA A 32 -3.465 -2.805 14.572 1.00 0.00 N ATOM 506 CA ALA A 32 -4.898 -2.535 14.710 1.00 0.00 C ATOM 507 C ALA A 32 -5.196 -1.053 14.493 1.00 0.00 C ATOM 508 O ALA A 32 -6.323 -0.683 14.163 1.00 0.00 O ATOM 509 CB ALA A 32 -5.403 -2.961 16.097 1.00 0.00 C ATOM 0 H ALA A 32 -3.011 -3.135 15.424 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.417 -3.116 13.948 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.470 -2.751 16.176 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.232 -4.029 16.234 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.866 -2.406 16.866 1.00 0.00 H new ATOM 515 N ALA A 33 -4.185 -0.211 14.683 1.00 0.00 N ATOM 516 CA ALA A 33 -4.365 1.230 14.505 1.00 0.00 C ATOM 517 C ALA A 33 -4.793 1.545 13.073 1.00 0.00 C ATOM 518 O ALA A 33 -5.524 2.506 12.836 1.00 0.00 O ATOM 519 CB ALA A 33 -3.080 2.002 14.853 1.00 0.00 C ATOM 0 H ALA A 33 -3.244 -0.494 14.957 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.151 1.551 15.189 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.247 3.070 14.710 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.812 1.812 15.892 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.270 1.672 14.203 1.00 0.00 H new ATOM 525 N ASP A 34 -4.335 0.736 12.119 1.00 0.00 N ATOM 526 CA ASP A 34 -4.688 0.955 10.719 1.00 0.00 C ATOM 527 C ASP A 34 -6.201 0.854 10.523 1.00 0.00 C ATOM 528 O ASP A 34 -6.778 1.594 9.725 1.00 0.00 O ATOM 529 CB ASP A 34 -3.965 -0.050 9.806 1.00 0.00 C ATOM 530 CG ASP A 34 -2.479 0.281 9.741 1.00 0.00 C ATOM 531 OD1 ASP A 34 -2.113 1.365 10.167 1.00 0.00 O ATOM 532 OD2 ASP A 34 -1.726 -0.555 9.267 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.727 -0.066 12.287 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.367 1.960 10.445 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.104 -1.063 10.184 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.397 -0.021 8.806 1.00 0.00 H new ATOM 537 N HIS A 35 -6.844 -0.058 11.252 1.00 0.00 N ATOM 538 CA HIS A 35 -8.292 -0.223 11.133 1.00 0.00 C ATOM 539 C HIS A 35 -9.017 1.066 11.524 1.00 0.00 C ATOM 540 O HIS A 35 -10.002 1.443 10.889 1.00 0.00 O ATOM 541 CB HIS A 35 -8.795 -1.401 11.986 1.00 0.00 C ATOM 542 CG HIS A 35 -10.291 -1.495 11.866 1.00 0.00 C ATOM 543 ND1 HIS A 35 -10.916 -1.940 10.712 1.00 0.00 N ATOM 544 CD2 HIS A 35 -11.302 -1.201 12.749 1.00 0.00 C ATOM 545 CE1 HIS A 35 -12.244 -1.902 10.928 1.00 0.00 C ATOM 546 NE2 HIS A 35 -12.533 -1.458 12.154 1.00 0.00 N ATOM 0 H HIS A 35 -6.394 -0.684 11.920 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.514 -0.446 10.089 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.332 -2.330 11.653 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.510 -1.259 13.028 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -11.162 -0.827 13.753 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.985 -2.195 10.199 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.458 -1.334 12.566 1.00 0.00 H new ATOM 554 N ASP A 36 -8.532 1.743 12.567 1.00 0.00 N ATOM 555 CA ASP A 36 -9.161 2.983 13.008 1.00 0.00 C ATOM 556 C ASP A 36 -9.103 4.038 11.902 1.00 0.00 C ATOM 557 O ASP A 36 -10.045 4.809 11.725 1.00 0.00 O ATOM 558 CB ASP A 36 -8.493 3.517 14.288 1.00 0.00 C ATOM 559 CG ASP A 36 -8.853 2.624 15.472 1.00 0.00 C ATOM 560 OD1 ASP A 36 -9.759 1.820 15.330 1.00 0.00 O ATOM 561 OD2 ASP A 36 -8.215 2.758 16.503 1.00 0.00 O1- ATOM 0 H ASP A 36 -7.719 1.457 13.112 1.00 0.00 H new ATOM 0 HA ASP A 36 -10.206 2.767 13.232 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.411 3.546 14.159 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.819 4.539 14.480 1.00 0.00 H new ATOM 566 N LYS A 37 -8.000 4.069 11.157 1.00 0.00 N ATOM 567 CA LYS A 37 -7.852 5.036 10.075 1.00 0.00 C ATOM 568 C LYS A 37 -8.909 4.801 8.994 1.00 0.00 C ATOM 569 O LYS A 37 -9.417 5.750 8.400 1.00 0.00 O ATOM 570 CB LYS A 37 -6.442 4.971 9.466 1.00 0.00 C ATOM 571 CG LYS A 37 -5.427 5.503 10.479 1.00 0.00 C ATOM 572 CD LYS A 37 -4.022 5.437 9.881 1.00 0.00 C ATOM 573 CE LYS A 37 -3.010 5.976 10.893 1.00 0.00 C ATOM 574 NZ LYS A 37 -1.638 5.903 10.314 1.00 0.00 N1+ ATOM 0 H LYS A 37 -7.205 3.443 11.281 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.997 6.032 10.494 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.198 3.944 9.195 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.402 5.561 8.550 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.671 6.531 10.748 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.471 4.915 11.396 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.776 4.408 9.617 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.979 6.021 8.962 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.252 7.007 11.151 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.058 5.396 11.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.951 6.270 11.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.408 4.914 10.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.597 6.474 9.446 1.00 0.00 H new ATOM 588 N LYS A 38 -9.236 3.533 8.742 1.00 0.00 N ATOM 589 CA LYS A 38 -10.233 3.201 7.727 1.00 0.00 C ATOM 590 C LYS A 38 -11.608 3.720 8.140 1.00 0.00 C ATOM 591 O LYS A 38 -12.462 3.970 7.293 1.00 0.00 O ATOM 592 CB LYS A 38 -10.298 1.680 7.514 1.00 0.00 C ATOM 593 CG LYS A 38 -8.975 1.163 6.920 1.00 0.00 C ATOM 594 CD LYS A 38 -8.954 1.363 5.398 1.00 0.00 C ATOM 595 CE LYS A 38 -7.689 0.723 4.822 1.00 0.00 C ATOM 596 NZ LYS A 38 -7.717 -0.745 5.075 1.00 0.00 N1+ ATOM 0 H LYS A 38 -8.830 2.729 9.221 1.00 0.00 H new ATOM 0 HA LYS A 38 -9.938 3.678 6.792 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.497 1.182 8.463 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.124 1.435 6.846 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.136 1.690 7.373 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.852 0.106 7.155 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -9.840 0.914 4.948 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.979 2.426 5.159 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.625 0.917 3.751 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -6.804 1.165 5.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.469 -1.253 4.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.031 -0.982 5.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.671 -1.027 5.380 1.00 0.00 H new ATOM 610 N GLU A 39 -11.813 3.879 9.444 1.00 0.00 N ATOM 611 CA GLU A 39 -13.094 4.371 9.959 1.00 0.00 C ATOM 612 C GLU A 39 -13.372 5.784 9.445 1.00 0.00 C ATOM 613 O GLU A 39 -14.527 6.189 9.312 1.00 0.00 O ATOM 614 CB GLU A 39 -13.112 4.361 11.496 1.00 0.00 C ATOM 615 CG GLU A 39 -14.502 4.768 11.992 1.00 0.00 C ATOM 616 CD GLU A 39 -14.551 4.697 13.515 1.00 0.00 C ATOM 617 OE1 GLU A 39 -13.541 4.349 14.105 1.00 0.00 O ATOM 618 OE2 GLU A 39 -15.599 4.991 14.068 1.00 0.00 O1- ATOM 0 H GLU A 39 -11.117 3.677 10.162 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.876 3.702 9.600 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.858 3.368 11.867 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.360 5.048 11.884 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.735 5.779 11.659 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -15.258 4.109 11.564 1.00 0.00 H new ATOM 625 N ALA A 40 -12.308 6.532 9.173 1.00 0.00 N ATOM 626 CA ALA A 40 -12.448 7.907 8.691 1.00 0.00 C ATOM 627 C ALA A 40 -13.231 7.952 7.380 1.00 0.00 C ATOM 628 O ALA A 40 -13.733 9.006 6.988 1.00 0.00 O ATOM 629 CB ALA A 40 -11.072 8.551 8.479 1.00 0.00 C ATOM 0 H ALA A 40 -11.344 6.215 9.276 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.995 8.465 9.451 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -11.200 9.572 8.121 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.527 8.563 9.423 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -10.511 7.976 7.743 1.00 0.00 H new ATOM 635 N GLU A 41 -13.330 6.813 6.702 1.00 0.00 N ATOM 636 CA GLU A 41 -14.054 6.760 5.433 1.00 0.00 C ATOM 637 C GLU A 41 -15.497 7.215 5.629 1.00 0.00 C ATOM 638 O GLU A 41 -16.176 7.592 4.675 1.00 0.00 O ATOM 639 CB GLU A 41 -14.037 5.335 4.862 1.00 0.00 C ATOM 640 CG GLU A 41 -14.905 4.413 5.725 1.00 0.00 C ATOM 641 CD GLU A 41 -14.684 2.960 5.319 1.00 0.00 C ATOM 642 OE1 GLU A 41 -13.877 2.731 4.434 1.00 0.00 O ATOM 643 OE2 GLU A 41 -15.323 2.099 5.901 1.00 0.00 O1- ATOM 0 H GLU A 41 -12.926 5.926 7.002 1.00 0.00 H new ATOM 0 HA GLU A 41 -13.559 7.429 4.729 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -14.407 5.341 3.837 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -13.014 4.960 4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -14.657 4.547 6.778 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -15.956 4.676 5.609 1.00 0.00 H new ATOM 650 N ARG A 42 -15.956 7.179 6.875 1.00 0.00 N ATOM 651 CA ARG A 42 -17.323 7.594 7.186 1.00 0.00 C ATOM 652 C ARG A 42 -17.532 9.064 6.813 1.00 0.00 C ATOM 653 O ARG A 42 -18.603 9.442 6.336 1.00 0.00 O ATOM 654 CB ARG A 42 -17.649 7.362 8.675 1.00 0.00 C ATOM 655 CG ARG A 42 -19.097 7.779 8.953 1.00 0.00 C ATOM 656 CD ARG A 42 -19.450 7.450 10.405 1.00 0.00 C ATOM 657 NE ARG A 42 -18.599 8.208 11.314 1.00 0.00 N ATOM 658 CZ ARG A 42 -18.873 9.472 11.622 1.00 0.00 C ATOM 659 NH1 ARG A 42 -18.095 10.130 12.439 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -19.920 10.057 11.106 1.00 0.00 N ATOM 0 H ARG A 42 -15.410 6.871 7.680 1.00 0.00 H new ATOM 0 HA ARG A 42 -18.005 6.983 6.594 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -17.507 6.312 8.930 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -16.967 7.937 9.301 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -19.221 8.846 8.770 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -19.774 7.258 8.276 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -20.497 7.685 10.595 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -19.326 6.382 10.584 1.00 0.00 H new ATOM 0 HE ARG A 42 -17.778 7.760 11.721 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -17.276 9.674 12.842 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -18.306 11.100 12.674 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -20.527 9.544 10.467 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -20.131 11.027 11.342 1.00 0.00 H new ATOM 674 N LYS A 43 -16.510 9.891 7.037 1.00 0.00 N ATOM 675 CA LYS A 43 -16.606 11.317 6.724 1.00 0.00 C ATOM 676 C LYS A 43 -16.712 11.540 5.217 1.00 0.00 C ATOM 677 O LYS A 43 -17.201 12.578 4.769 1.00 0.00 O ATOM 678 CB LYS A 43 -15.380 12.064 7.263 1.00 0.00 C ATOM 679 CG LYS A 43 -15.422 12.067 8.795 1.00 0.00 C ATOM 680 CD LYS A 43 -14.094 12.584 9.366 1.00 0.00 C ATOM 681 CE LYS A 43 -13.942 14.085 9.095 1.00 0.00 C ATOM 682 NZ LYS A 43 -12.749 14.600 9.825 1.00 0.00 N1+ ATOM 0 H LYS A 43 -15.614 9.602 7.430 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.507 11.704 7.201 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -14.465 11.585 6.914 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -15.368 13.087 6.886 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -16.243 12.695 9.141 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -15.615 11.059 9.162 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -14.055 12.396 10.439 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -13.262 12.041 8.917 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -13.833 14.264 8.025 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -14.837 14.617 9.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -12.643 15.618 9.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -12.871 14.442 10.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -11.898 14.100 9.497 1.00 0.00 H new ATOM 696 N ALA A 44 -16.247 10.568 4.438 1.00 0.00 N ATOM 697 CA ALA A 44 -16.292 10.686 2.979 1.00 0.00 C ATOM 698 C ALA A 44 -17.732 10.814 2.493 1.00 0.00 C ATOM 699 O ALA A 44 -17.984 11.340 1.410 1.00 0.00 O ATOM 700 CB ALA A 44 -15.628 9.473 2.309 1.00 0.00 C ATOM 0 H ALA A 44 -15.839 9.699 4.784 1.00 0.00 H new ATOM 0 HA ALA A 44 -15.741 11.585 2.703 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -15.675 9.585 1.226 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -14.586 9.409 2.623 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -16.152 8.563 2.603 1.00 0.00 H new ATOM 706 N LEU A 45 -18.676 10.331 3.296 1.00 0.00 N ATOM 707 CA LEU A 45 -20.089 10.401 2.931 1.00 0.00 C ATOM 708 C LEU A 45 -20.577 11.848 2.974 1.00 0.00 C ATOM 709 O LEU A 45 -21.586 12.190 2.359 1.00 0.00 O ATOM 710 CB LEU A 45 -20.928 9.552 3.894 1.00 0.00 C ATOM 711 CG LEU A 45 -20.511 8.079 3.801 1.00 0.00 C ATOM 712 CD1 LEU A 45 -21.284 7.273 4.849 1.00 0.00 C ATOM 713 CD2 LEU A 45 -20.814 7.523 2.394 1.00 0.00 C ATOM 0 H LEU A 45 -18.491 9.890 4.197 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.201 10.014 1.918 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.798 9.911 4.915 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -21.986 9.654 3.653 1.00 0.00 H new ATOM 0 HG LEU A 45 -19.440 7.998 3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -20.993 6.224 4.789 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -21.056 7.656 5.844 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -22.354 7.364 4.661 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -20.513 6.477 2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -21.882 7.603 2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -20.261 8.096 1.650 1.00 0.00 H new ATOM 725 N GLU A 46 -19.856 12.686 3.709 1.00 0.00 N ATOM 726 CA GLU A 46 -20.227 14.095 3.834 1.00 0.00 C ATOM 727 C GLU A 46 -20.209 14.789 2.471 1.00 0.00 C ATOM 728 O GLU A 46 -21.043 15.655 2.201 1.00 0.00 O ATOM 729 CB GLU A 46 -19.299 14.827 4.823 1.00 0.00 C ATOM 730 CG GLU A 46 -19.760 16.279 4.981 1.00 0.00 C ATOM 731 CD GLU A 46 -18.894 16.991 6.014 1.00 0.00 C ATOM 732 OE1 GLU A 46 -17.999 16.354 6.546 1.00 0.00 O ATOM 733 OE2 GLU A 46 -19.137 18.162 6.256 1.00 0.00 O1- ATOM 0 H GLU A 46 -19.017 12.420 4.225 1.00 0.00 H new ATOM 0 HA GLU A 46 -21.243 14.136 4.226 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -19.311 14.324 5.790 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -18.271 14.798 4.462 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -19.697 16.796 4.023 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -20.805 16.306 5.290 1.00 0.00 H new