USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 309 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 1 ASP N :NH3+ -128:sc= 0 (180deg=-1.18) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -2.43! K(o=-2.4!,f=-0.67) USER MOD Single : A 12 GLN : amide:sc= -0.0147 X(o=-0.015,f=-0.15) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -4.76! C(o=-4.8!,f=-11!) USER MOD Single : A 28 MET CE :methyl -149:sc= -0.027 (180deg=-0.301) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.06 X(o=-1.1,f=-0.83) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 1 13.273 1.451 3.284 1.00 0.00 N ATOM 13 CA ASP A 1 12.779 2.124 4.519 1.00 0.00 C ATOM 14 C ASP A 1 11.818 3.248 4.135 1.00 0.00 C ATOM 15 O ASP A 1 10.647 3.208 4.450 1.00 0.00 O ATOM 16 CB ASP A 1 13.964 2.705 5.294 1.00 0.00 C ATOM 17 CG ASP A 1 13.565 2.912 6.757 1.00 0.00 C ATOM 18 OD1 ASP A 1 13.272 1.928 7.415 1.00 0.00 O ATOM 19 OD2 ASP A 1 13.561 4.051 7.193 1.00 0.00 O ATOM 0 H1 ASP A 1 13.128 0.424 3.366 1.00 0.00 H new ATOM 0 H2 ASP A 1 12.750 1.810 2.460 1.00 0.00 H new ATOM 0 H3 ASP A 1 14.287 1.649 3.163 1.00 0.00 H new ATOM 0 HA ASP A 1 12.259 1.399 5.145 1.00 0.00 H new ATOM 0 HB2 ASP A 1 14.819 2.032 5.231 1.00 0.00 H new ATOM 0 HB3 ASP A 1 14.272 3.653 4.852 1.00 0.00 H new ATOM 24 N TRP A 2 12.301 4.253 3.458 1.00 0.00 N ATOM 25 CA TRP A 2 11.410 5.368 3.057 1.00 0.00 C ATOM 26 C TRP A 2 10.323 4.839 2.121 1.00 0.00 C ATOM 27 O TRP A 2 9.247 5.392 2.028 1.00 0.00 O ATOM 28 CB TRP A 2 12.210 6.435 2.325 1.00 0.00 C ATOM 29 CG TRP A 2 12.563 5.904 0.990 1.00 0.00 C ATOM 30 CD1 TRP A 2 13.757 5.414 0.669 1.00 0.00 C ATOM 31 CD2 TRP A 2 11.716 5.756 -0.177 1.00 0.00 C ATOM 32 NE1 TRP A 2 13.730 4.993 -0.654 1.00 0.00 N ATOM 33 CE2 TRP A 2 12.479 5.184 -1.218 1.00 0.00 C ATOM 34 CE3 TRP A 2 10.374 6.074 -0.429 1.00 0.00 C ATOM 35 CZ2 TRP A 2 11.917 4.933 -2.476 1.00 0.00 C ATOM 36 CZ3 TRP A 2 9.808 5.820 -1.684 1.00 0.00 C ATOM 37 CH2 TRP A 2 10.577 5.251 -2.707 1.00 0.00 C ATOM 0 H TRP A 2 13.274 4.347 3.167 1.00 0.00 H new ATOM 0 HA TRP A 2 10.958 5.799 3.951 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.626 7.351 2.229 1.00 0.00 H new ATOM 0 HB3 TRP A 2 13.110 6.688 2.885 1.00 0.00 H new ATOM 0 HD1 TRP A 2 14.609 5.353 1.330 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.529 4.594 -1.147 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.773 6.518 0.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.516 4.497 -3.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.772 6.064 -1.865 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.134 5.058 -3.673 1.00 0.00 H new ATOM 48 N LEU A 3 10.611 3.786 1.400 1.00 0.00 N ATOM 49 CA LEU A 3 9.606 3.245 0.452 1.00 0.00 C ATOM 50 C LEU A 3 8.352 2.827 1.226 1.00 0.00 C ATOM 51 O LEU A 3 7.271 2.771 0.676 1.00 0.00 O ATOM 52 CB LEU A 3 10.234 2.088 -0.359 1.00 0.00 C ATOM 53 CG LEU A 3 9.742 0.712 0.102 1.00 0.00 C ATOM 54 CD1 LEU A 3 9.933 0.570 1.610 1.00 0.00 C ATOM 55 CD2 LEU A 3 8.263 0.544 -0.267 1.00 0.00 C ATOM 0 H LEU A 3 11.497 3.282 1.430 1.00 0.00 H new ATOM 0 HA LEU A 3 9.299 4.006 -0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 3 9.998 2.219 -1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 3 11.319 2.132 -0.267 1.00 0.00 H new ATOM 0 HG LEU A 3 10.321 -0.065 -0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.581 -0.411 1.931 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.990 0.674 1.854 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.364 1.345 2.123 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.915 -0.435 0.062 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.675 1.321 0.222 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.146 0.627 -1.348 1.00 0.00 H new ATOM 67 N LYS A 4 8.472 2.559 2.500 1.00 0.00 N ATOM 68 CA LYS A 4 7.261 2.186 3.277 1.00 0.00 C ATOM 69 C LYS A 4 6.263 3.321 3.098 1.00 0.00 C ATOM 70 O LYS A 4 5.074 3.120 2.951 1.00 0.00 O ATOM 71 CB LYS A 4 7.617 2.031 4.757 1.00 0.00 C ATOM 72 CG LYS A 4 7.266 0.616 5.223 1.00 0.00 C ATOM 73 CD LYS A 4 8.433 0.040 6.026 1.00 0.00 C ATOM 74 CE LYS A 4 8.454 0.670 7.420 1.00 0.00 C ATOM 75 NZ LYS A 4 9.761 1.354 7.635 1.00 0.00 N ATOM 0 H LYS A 4 9.345 2.582 3.027 1.00 0.00 H new ATOM 0 HA LYS A 4 6.847 1.239 2.931 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.680 2.222 4.908 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.074 2.766 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.364 0.636 5.835 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.053 -0.019 4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.334 -1.043 6.106 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.374 0.237 5.512 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.637 1.384 7.521 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.303 -0.097 8.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.777 1.783 8.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.533 0.661 7.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.887 2.096 6.917 1.00 0.00 H new ATOM 89 N ALA A 5 6.770 4.520 3.078 1.00 0.00 N ATOM 90 CA ALA A 5 5.910 5.710 2.872 1.00 0.00 C ATOM 91 C ALA A 5 5.403 5.690 1.426 1.00 0.00 C ATOM 92 O ALA A 5 4.301 6.107 1.131 1.00 0.00 O ATOM 93 CB ALA A 5 6.752 6.967 3.112 1.00 0.00 C ATOM 0 H ALA A 5 7.762 4.726 3.198 1.00 0.00 H new ATOM 0 HA ALA A 5 5.063 5.705 3.559 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.134 7.853 2.964 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.136 6.958 4.132 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.586 6.986 2.410 1.00 0.00 H new ATOM 99 N ARG A 6 6.209 5.189 0.526 1.00 0.00 N ATOM 100 CA ARG A 6 5.805 5.111 -0.908 1.00 0.00 C ATOM 101 C ARG A 6 4.554 4.238 -1.028 1.00 0.00 C ATOM 102 O ARG A 6 3.670 4.502 -1.818 1.00 0.00 O ATOM 103 CB ARG A 6 6.950 4.468 -1.705 1.00 0.00 C ATOM 104 CG ARG A 6 7.073 5.072 -3.114 1.00 0.00 C ATOM 105 CD ARG A 6 6.899 6.593 -3.068 1.00 0.00 C ATOM 106 NE ARG A 6 5.494 6.946 -3.418 1.00 0.00 N ATOM 107 CZ ARG A 6 5.256 7.828 -4.350 1.00 0.00 C ATOM 108 NH1 ARG A 6 5.358 7.492 -5.607 1.00 0.00 N ATOM 109 NH2 ARG A 6 4.916 9.046 -4.025 1.00 0.00 N ATOM 0 H ARG A 6 7.141 4.827 0.727 1.00 0.00 H new ATOM 0 HA ARG A 6 5.594 6.108 -1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.889 4.604 -1.168 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.780 3.394 -1.783 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.047 4.825 -3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.320 4.634 -3.770 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.142 6.967 -2.073 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.589 7.069 -3.765 1.00 0.00 H new ATOM 0 HE ARG A 6 4.719 6.498 -2.929 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.624 6.540 -5.861 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.172 8.181 -6.336 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.836 9.308 -3.043 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.730 9.735 -4.754 1.00 0.00 H new ATOM 123 N VAL A 7 4.482 3.193 -0.249 1.00 0.00 N ATOM 124 CA VAL A 7 3.304 2.289 -0.308 1.00 0.00 C ATOM 125 C VAL A 7 2.112 2.949 0.390 1.00 0.00 C ATOM 126 O VAL A 7 1.005 2.942 -0.111 1.00 0.00 O ATOM 127 CB VAL A 7 3.645 0.973 0.396 1.00 0.00 C ATOM 128 CG1 VAL A 7 2.644 -0.107 -0.015 1.00 0.00 C ATOM 129 CG2 VAL A 7 5.057 0.535 -0.001 1.00 0.00 C ATOM 0 H VAL A 7 5.195 2.927 0.430 1.00 0.00 H new ATOM 0 HA VAL A 7 3.046 2.093 -1.349 1.00 0.00 H new ATOM 0 HB VAL A 7 3.596 1.118 1.475 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.890 -1.042 0.488 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.638 0.203 0.267 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.689 -0.253 -1.094 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.302 -0.402 0.499 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.104 0.393 -1.081 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.773 1.302 0.295 1.00 0.00 H new ATOM 139 N GLU A 8 2.330 3.516 1.545 1.00 0.00 N ATOM 140 CA GLU A 8 1.211 4.174 2.279 1.00 0.00 C ATOM 141 C GLU A 8 0.476 5.132 1.339 1.00 0.00 C ATOM 142 O GLU A 8 -0.738 5.152 1.283 1.00 0.00 O ATOM 143 CB GLU A 8 1.774 4.957 3.467 1.00 0.00 C ATOM 144 CG GLU A 8 0.874 4.754 4.687 1.00 0.00 C ATOM 145 CD GLU A 8 -0.188 5.853 4.727 1.00 0.00 C ATOM 146 OE1 GLU A 8 -0.173 6.697 3.846 1.00 0.00 O ATOM 147 OE2 GLU A 8 -0.999 5.833 5.638 1.00 0.00 O ATOM 0 H GLU A 8 3.236 3.552 2.013 1.00 0.00 H new ATOM 0 HA GLU A 8 0.516 3.415 2.639 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.787 4.622 3.690 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.836 6.017 3.221 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.397 3.775 4.641 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.470 4.776 5.599 1.00 0.00 H new ATOM 154 N GLN A 9 1.200 5.928 0.601 1.00 0.00 N ATOM 155 CA GLN A 9 0.545 6.885 -0.333 1.00 0.00 C ATOM 156 C GLN A 9 -0.300 6.115 -1.351 1.00 0.00 C ATOM 157 O GLN A 9 -1.481 6.354 -1.501 1.00 0.00 O ATOM 158 CB GLN A 9 1.619 7.689 -1.069 1.00 0.00 C ATOM 159 CG GLN A 9 2.288 8.664 -0.097 1.00 0.00 C ATOM 160 CD GLN A 9 1.243 9.630 0.469 1.00 0.00 C ATOM 161 OE1 GLN A 9 1.454 10.229 1.505 1.00 0.00 O ATOM 162 NE2 GLN A 9 0.119 9.809 -0.170 1.00 0.00 N ATOM 0 H GLN A 9 2.220 5.956 0.605 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.097 7.561 0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.363 7.016 -1.495 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.173 8.236 -1.899 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.765 8.114 0.714 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.073 9.221 -0.609 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.059 9.307 -1.040 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.581 10.451 0.200 1.00 0.00 H new ATOM 171 N GLU A 10 0.301 5.195 -2.056 1.00 0.00 N ATOM 172 CA GLU A 10 -0.460 4.410 -3.070 1.00 0.00 C ATOM 173 C GLU A 10 -1.784 3.929 -2.470 1.00 0.00 C ATOM 174 O GLU A 10 -2.810 3.939 -3.121 1.00 0.00 O ATOM 175 CB GLU A 10 0.369 3.198 -3.499 1.00 0.00 C ATOM 176 CG GLU A 10 1.283 3.588 -4.662 1.00 0.00 C ATOM 177 CD GLU A 10 1.040 2.645 -5.842 1.00 0.00 C ATOM 178 OE1 GLU A 10 0.769 1.481 -5.598 1.00 0.00 O ATOM 179 OE2 GLU A 10 1.129 3.103 -6.969 1.00 0.00 O ATOM 0 H GLU A 10 1.288 4.953 -1.973 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.665 5.043 -3.934 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.964 2.837 -2.661 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.289 2.382 -3.798 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.089 4.618 -4.961 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.326 3.537 -4.351 1.00 0.00 H new ATOM 186 N LEU A 11 -1.768 3.498 -1.239 1.00 0.00 N ATOM 187 CA LEU A 11 -3.020 3.007 -0.604 1.00 0.00 C ATOM 188 C LEU A 11 -3.980 4.176 -0.360 1.00 0.00 C ATOM 189 O LEU A 11 -5.177 4.051 -0.523 1.00 0.00 O ATOM 190 CB LEU A 11 -2.683 2.334 0.728 1.00 0.00 C ATOM 191 CG LEU A 11 -1.800 1.111 0.472 1.00 0.00 C ATOM 192 CD1 LEU A 11 -0.822 0.934 1.635 1.00 0.00 C ATOM 193 CD2 LEU A 11 -2.679 -0.137 0.352 1.00 0.00 C ATOM 0 H LEU A 11 -0.939 3.465 -0.645 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.500 2.288 -1.268 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.168 3.037 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.598 2.035 1.238 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.242 1.254 -0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.193 0.063 1.452 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.196 1.822 1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.379 0.791 2.561 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.050 -1.009 0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.237 -0.279 1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.376 -0.013 -0.477 1.00 0.00 H new ATOM 205 N GLN A 12 -3.468 5.310 0.033 1.00 0.00 N ATOM 206 CA GLN A 12 -4.359 6.479 0.290 1.00 0.00 C ATOM 207 C GLN A 12 -5.046 6.902 -1.010 1.00 0.00 C ATOM 208 O GLN A 12 -6.115 7.480 -0.998 1.00 0.00 O ATOM 209 CB GLN A 12 -3.529 7.646 0.828 1.00 0.00 C ATOM 210 CG GLN A 12 -4.437 8.601 1.607 1.00 0.00 C ATOM 211 CD GLN A 12 -3.856 10.015 1.557 1.00 0.00 C ATOM 212 OE1 GLN A 12 -3.632 10.555 0.491 1.00 0.00 O ATOM 213 NE2 GLN A 12 -3.601 10.643 2.672 1.00 0.00 N ATOM 0 H GLN A 12 -2.474 5.478 0.187 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.115 6.199 1.024 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.735 7.274 1.475 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.048 8.174 0.005 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.440 8.594 1.181 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.528 8.270 2.642 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.789 10.190 3.567 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.214 11.586 2.649 1.00 0.00 H new ATOM 222 N ALA A 13 -4.441 6.625 -2.131 1.00 0.00 N ATOM 223 CA ALA A 13 -5.055 7.018 -3.428 1.00 0.00 C ATOM 224 C ALA A 13 -6.199 6.061 -3.774 1.00 0.00 C ATOM 225 O ALA A 13 -7.314 6.477 -4.018 1.00 0.00 O ATOM 226 CB ALA A 13 -3.989 6.953 -4.521 1.00 0.00 C ATOM 0 H ALA A 13 -3.546 6.142 -2.204 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.450 8.031 -3.352 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.429 7.239 -5.476 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.176 7.636 -4.277 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.601 5.937 -4.591 1.00 0.00 H new ATOM 232 N LEU A 14 -5.932 4.785 -3.807 1.00 0.00 N ATOM 233 CA LEU A 14 -7.004 3.807 -4.148 1.00 0.00 C ATOM 234 C LEU A 14 -7.996 3.691 -2.987 1.00 0.00 C ATOM 235 O LEU A 14 -8.993 3.003 -3.081 1.00 0.00 O ATOM 236 CB LEU A 14 -6.377 2.438 -4.419 1.00 0.00 C ATOM 237 CG LEU A 14 -5.804 2.410 -5.837 1.00 0.00 C ATOM 238 CD1 LEU A 14 -4.356 2.903 -5.812 1.00 0.00 C ATOM 239 CD2 LEU A 14 -5.845 0.977 -6.374 1.00 0.00 C ATOM 0 H LEU A 14 -5.018 4.377 -3.613 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.532 4.152 -5.037 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.589 2.237 -3.693 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.125 1.654 -4.302 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.397 3.058 -6.482 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.947 2.883 -6.822 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.325 3.923 -5.428 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.762 2.255 -5.168 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.437 0.955 -7.385 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.251 0.330 -5.729 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.876 0.624 -6.391 1.00 0.00 H new ATOM 251 N GLU A 15 -7.733 4.350 -1.892 1.00 0.00 N ATOM 252 CA GLU A 15 -8.668 4.263 -0.733 1.00 0.00 C ATOM 253 C GLU A 15 -9.295 5.634 -0.459 1.00 0.00 C ATOM 254 O GLU A 15 -10.282 5.744 0.240 1.00 0.00 O ATOM 255 CB GLU A 15 -7.900 3.798 0.506 1.00 0.00 C ATOM 256 CG GLU A 15 -8.888 3.469 1.627 1.00 0.00 C ATOM 257 CD GLU A 15 -8.281 3.864 2.975 1.00 0.00 C ATOM 258 OE1 GLU A 15 -7.181 3.420 3.260 1.00 0.00 O ATOM 259 OE2 GLU A 15 -8.926 4.605 3.699 1.00 0.00 O ATOM 0 H GLU A 15 -6.915 4.943 -1.749 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.459 3.550 -0.966 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.300 2.920 0.267 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.210 4.576 0.832 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.825 4.002 1.468 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.122 2.404 1.619 1.00 0.00 H new ATOM 266 N ALA A 16 -8.730 6.680 -0.997 1.00 0.00 N ATOM 267 CA ALA A 16 -9.294 8.035 -0.757 1.00 0.00 C ATOM 268 C ALA A 16 -10.340 8.362 -1.827 1.00 0.00 C ATOM 269 O ALA A 16 -10.879 9.450 -1.864 1.00 0.00 O ATOM 270 CB ALA A 16 -8.169 9.068 -0.817 1.00 0.00 C ATOM 0 H ALA A 16 -7.902 6.653 -1.592 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.766 8.059 0.225 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.579 10.063 -0.642 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.426 8.842 -0.052 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.699 9.037 -1.800 1.00 0.00 H new ATOM 276 N ARG A 17 -10.632 7.437 -2.700 1.00 0.00 N ATOM 277 CA ARG A 17 -11.643 7.715 -3.760 1.00 0.00 C ATOM 278 C ARG A 17 -12.464 6.456 -4.037 1.00 0.00 C ATOM 279 O ARG A 17 -13.046 6.306 -5.093 1.00 0.00 O ATOM 280 CB ARG A 17 -10.930 8.154 -5.041 1.00 0.00 C ATOM 281 CG ARG A 17 -10.571 9.638 -4.944 1.00 0.00 C ATOM 282 CD ARG A 17 -11.651 10.470 -5.637 1.00 0.00 C ATOM 283 NE ARG A 17 -11.400 10.488 -7.105 1.00 0.00 N ATOM 284 CZ ARG A 17 -12.351 10.844 -7.924 1.00 0.00 C ATOM 285 NH1 ARG A 17 -12.843 12.051 -7.867 1.00 0.00 N ATOM 286 NH2 ARG A 17 -12.810 9.992 -8.800 1.00 0.00 N ATOM 0 H ARG A 17 -10.217 6.506 -2.726 1.00 0.00 H new ATOM 0 HA ARG A 17 -12.309 8.509 -3.423 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.028 7.560 -5.189 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -11.572 7.980 -5.905 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.483 9.934 -3.899 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.602 9.820 -5.409 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.636 10.051 -5.431 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.649 11.487 -5.245 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.485 10.222 -7.470 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.484 12.716 -7.182 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.587 12.329 -8.507 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.425 9.048 -8.844 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.554 10.270 -9.441 1.00 0.00 H new ATOM 300 N GLY A 18 -12.518 5.556 -3.095 1.00 0.00 N ATOM 301 CA GLY A 18 -13.305 4.303 -3.294 1.00 0.00 C ATOM 302 C GLY A 18 -13.102 3.788 -4.720 1.00 0.00 C ATOM 303 O GLY A 18 -13.862 4.100 -5.615 1.00 0.00 O ATOM 0 H GLY A 18 -12.050 5.633 -2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -12.990 3.546 -2.575 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -14.363 4.494 -3.113 1.00 0.00 H new ATOM 307 N THR A 19 -12.086 3.000 -4.940 1.00 0.00 N ATOM 308 CA THR A 19 -11.842 2.470 -6.310 1.00 0.00 C ATOM 309 C THR A 19 -11.229 1.073 -6.216 1.00 0.00 C ATOM 310 O THR A 19 -10.031 0.900 -6.321 1.00 0.00 O ATOM 311 CB THR A 19 -10.884 3.401 -7.057 1.00 0.00 C ATOM 312 OG1 THR A 19 -10.678 2.907 -8.373 1.00 0.00 O ATOM 313 CG2 THR A 19 -9.547 3.463 -6.318 1.00 0.00 C ATOM 0 H THR A 19 -11.416 2.701 -4.232 1.00 0.00 H new ATOM 0 HA THR A 19 -12.787 2.415 -6.850 1.00 0.00 H new ATOM 0 HB THR A 19 -11.314 4.401 -7.106 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.066 3.502 -8.854 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.867 4.126 -6.852 1.00 0.00 H new ATOM 0 HG22 THR A 19 -9.706 3.842 -5.309 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.113 2.464 -6.266 1.00 0.00 H new ATOM 321 N ASP A 20 -12.044 0.074 -6.022 1.00 0.00 N ATOM 322 CA ASP A 20 -11.513 -1.314 -5.924 1.00 0.00 C ATOM 323 C ASP A 20 -10.508 -1.396 -4.775 1.00 0.00 C ATOM 324 O ASP A 20 -9.351 -1.711 -4.971 1.00 0.00 O ATOM 325 CB ASP A 20 -10.819 -1.688 -7.234 1.00 0.00 C ATOM 326 CG ASP A 20 -10.535 -3.191 -7.251 1.00 0.00 C ATOM 327 OD1 ASP A 20 -9.610 -3.607 -6.573 1.00 0.00 O ATOM 328 OD2 ASP A 20 -11.248 -3.900 -7.941 1.00 0.00 O ATOM 0 H ASP A 20 -13.056 0.159 -5.927 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.336 -2.005 -5.738 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -11.448 -1.417 -8.082 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -9.888 -1.130 -7.337 1.00 0.00 H new ATOM 333 N SER A 21 -10.939 -1.118 -3.576 1.00 0.00 N ATOM 334 CA SER A 21 -10.010 -1.185 -2.419 1.00 0.00 C ATOM 335 C SER A 21 -10.808 -1.164 -1.115 1.00 0.00 C ATOM 336 O SER A 21 -11.971 -1.514 -1.081 1.00 0.00 O ATOM 337 CB SER A 21 -9.058 0.010 -2.456 1.00 0.00 C ATOM 338 OG SER A 21 -7.744 -0.427 -2.132 1.00 0.00 O ATOM 0 H SER A 21 -11.896 -0.847 -3.350 1.00 0.00 H new ATOM 0 HA SER A 21 -9.434 -2.109 -2.474 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.068 0.467 -3.445 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.385 0.772 -1.749 1.00 0.00 H new ATOM 0 HG SER A 21 -7.130 0.336 -2.156 1.00 0.00 H new ATOM 344 N ASN A 22 -10.189 -0.762 -0.040 1.00 0.00 N ATOM 345 CA ASN A 22 -10.905 -0.724 1.265 1.00 0.00 C ATOM 346 C ASN A 22 -11.385 -2.130 1.620 1.00 0.00 C ATOM 347 O ASN A 22 -12.223 -2.317 2.479 1.00 0.00 O ATOM 348 CB ASN A 22 -12.107 0.219 1.168 1.00 0.00 C ATOM 349 CG ASN A 22 -11.780 1.370 0.214 1.00 0.00 C ATOM 350 OD1 ASN A 22 -10.927 2.187 0.498 1.00 0.00 O ATOM 351 ND2 ASN A 22 -12.428 1.469 -0.914 1.00 0.00 N ATOM 0 H ASN A 22 -9.216 -0.458 -0.009 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.228 -0.363 2.039 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.981 -0.325 0.811 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.356 0.610 2.154 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.218 2.232 -1.557 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.144 0.783 -1.153 1.00 0.00 H new ATOM 358 N ALA A 23 -10.858 -3.119 0.958 1.00 0.00 N ATOM 359 CA ALA A 23 -11.272 -4.514 1.236 1.00 0.00 C ATOM 360 C ALA A 23 -10.058 -5.440 1.120 1.00 0.00 C ATOM 361 O ALA A 23 -9.751 -6.196 2.021 1.00 0.00 O ATOM 362 CB ALA A 23 -12.320 -4.926 0.210 1.00 0.00 C ATOM 0 H ALA A 23 -10.151 -3.016 0.230 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.685 -4.585 2.242 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.634 -5.952 0.403 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.182 -4.263 0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.895 -4.859 -0.791 1.00 0.00 H new ATOM 368 N GLU A 24 -9.370 -5.391 0.011 1.00 0.00 N ATOM 369 CA GLU A 24 -8.184 -6.268 -0.175 1.00 0.00 C ATOM 370 C GLU A 24 -6.974 -5.673 0.549 1.00 0.00 C ATOM 371 O GLU A 24 -5.866 -6.155 0.422 1.00 0.00 O ATOM 372 CB GLU A 24 -7.872 -6.388 -1.668 1.00 0.00 C ATOM 373 CG GLU A 24 -8.939 -7.247 -2.349 1.00 0.00 C ATOM 374 CD GLU A 24 -9.031 -8.601 -1.644 1.00 0.00 C ATOM 375 OE1 GLU A 24 -8.010 -9.259 -1.532 1.00 0.00 O ATOM 376 OE2 GLU A 24 -10.121 -8.959 -1.230 1.00 0.00 O ATOM 0 H GLU A 24 -9.581 -4.778 -0.776 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.399 -7.253 0.238 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.842 -5.398 -2.124 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.887 -6.834 -1.809 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.904 -6.741 -2.315 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.690 -7.389 -3.401 1.00 0.00 H new ATOM 383 N LEU A 25 -7.171 -4.628 1.306 1.00 0.00 N ATOM 384 CA LEU A 25 -6.025 -4.010 2.031 1.00 0.00 C ATOM 385 C LEU A 25 -5.270 -5.090 2.808 1.00 0.00 C ATOM 386 O LEU A 25 -4.074 -5.005 3.005 1.00 0.00 O ATOM 387 CB LEU A 25 -6.545 -2.951 3.004 1.00 0.00 C ATOM 388 CG LEU A 25 -6.867 -1.668 2.238 1.00 0.00 C ATOM 389 CD1 LEU A 25 -8.135 -1.036 2.814 1.00 0.00 C ATOM 390 CD2 LEU A 25 -5.701 -0.686 2.377 1.00 0.00 C ATOM 0 H LEU A 25 -8.074 -4.177 1.453 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.352 -3.542 1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.437 -3.317 3.513 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.799 -2.750 3.773 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.023 -1.902 1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.366 -0.121 2.268 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.966 -1.735 2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.979 -0.801 3.867 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.929 0.229 1.831 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.546 -0.452 3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.796 -1.136 1.969 1.00 0.00 H new ATOM 402 N ARG A 26 -5.959 -6.106 3.252 1.00 0.00 N ATOM 403 CA ARG A 26 -5.278 -7.189 4.015 1.00 0.00 C ATOM 404 C ARG A 26 -4.216 -7.846 3.131 1.00 0.00 C ATOM 405 O ARG A 26 -3.115 -8.118 3.565 1.00 0.00 O ATOM 406 CB ARG A 26 -6.310 -8.237 4.441 1.00 0.00 C ATOM 407 CG ARG A 26 -7.418 -7.564 5.252 1.00 0.00 C ATOM 408 CD ARG A 26 -6.796 -6.729 6.373 1.00 0.00 C ATOM 409 NE ARG A 26 -6.817 -5.289 5.989 1.00 0.00 N ATOM 410 CZ ARG A 26 -6.272 -4.396 6.769 1.00 0.00 C ATOM 411 NH1 ARG A 26 -5.243 -4.713 7.508 1.00 0.00 N ATOM 412 NH2 ARG A 26 -6.755 -3.184 6.810 1.00 0.00 N ATOM 0 H ARG A 26 -6.962 -6.232 3.119 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.802 -6.767 4.900 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.733 -8.724 3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.830 -9.014 5.036 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.023 -6.929 4.604 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.084 -8.317 5.672 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.348 -6.877 7.301 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.772 -7.053 6.557 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.258 -5.001 5.115 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.864 -5.660 7.476 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.818 -4.014 8.117 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.558 -2.935 6.233 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.329 -2.486 7.420 1.00 0.00 H new ATOM 426 N ALA A 27 -4.537 -8.106 1.893 1.00 0.00 N ATOM 427 CA ALA A 27 -3.546 -8.747 0.987 1.00 0.00 C ATOM 428 C ALA A 27 -2.327 -7.834 0.833 1.00 0.00 C ATOM 429 O ALA A 27 -1.202 -8.247 1.033 1.00 0.00 O ATOM 430 CB ALA A 27 -4.184 -8.980 -0.384 1.00 0.00 C ATOM 0 H ALA A 27 -5.443 -7.902 1.471 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.233 -9.702 1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.458 -9.450 -1.048 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.051 -9.631 -0.276 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.498 -8.025 -0.806 1.00 0.00 H new ATOM 436 N MET A 28 -2.541 -6.598 0.475 1.00 0.00 N ATOM 437 CA MET A 28 -1.395 -5.660 0.304 1.00 0.00 C ATOM 438 C MET A 28 -0.612 -5.556 1.614 1.00 0.00 C ATOM 439 O MET A 28 0.525 -5.128 1.635 1.00 0.00 O ATOM 440 CB MET A 28 -1.922 -4.276 -0.084 1.00 0.00 C ATOM 441 CG MET A 28 -0.743 -3.332 -0.330 1.00 0.00 C ATOM 442 SD MET A 28 -1.006 -2.425 -1.874 1.00 0.00 S ATOM 443 CE MET A 28 -0.702 -3.805 -3.004 1.00 0.00 C ATOM 0 H MET A 28 -3.461 -6.196 0.293 1.00 0.00 H new ATOM 0 HA MET A 28 -0.738 -6.035 -0.481 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.538 -4.348 -0.981 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.558 -3.882 0.709 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.643 -2.634 0.501 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.186 -3.900 -0.383 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.275 -3.427 -3.933 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.006 -4.506 -2.543 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.642 -4.314 -3.218 1.00 0.00 H new ATOM 453 N GLU A 29 -1.207 -5.943 2.709 1.00 0.00 N ATOM 454 CA GLU A 29 -0.489 -5.863 4.012 1.00 0.00 C ATOM 455 C GLU A 29 0.651 -6.883 4.029 1.00 0.00 C ATOM 456 O GLU A 29 1.776 -6.565 4.359 1.00 0.00 O ATOM 457 CB GLU A 29 -1.464 -6.164 5.153 1.00 0.00 C ATOM 458 CG GLU A 29 -0.701 -6.205 6.479 1.00 0.00 C ATOM 459 CD GLU A 29 -1.174 -7.404 7.303 1.00 0.00 C ATOM 460 OE1 GLU A 29 -2.100 -8.069 6.868 1.00 0.00 O ATOM 461 OE2 GLU A 29 -0.602 -7.637 8.355 1.00 0.00 O ATOM 0 H GLU A 29 -2.157 -6.310 2.758 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.081 -4.861 4.141 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.241 -5.401 5.192 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.962 -7.118 4.978 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.370 -6.279 6.292 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.865 -5.281 7.034 1.00 0.00 H new ATOM 468 N ALA A 30 0.370 -8.108 3.677 1.00 0.00 N ATOM 469 CA ALA A 30 1.434 -9.145 3.672 1.00 0.00 C ATOM 470 C ALA A 30 2.555 -8.725 2.718 1.00 0.00 C ATOM 471 O ALA A 30 3.723 -8.812 3.041 1.00 0.00 O ATOM 472 CB ALA A 30 0.837 -10.473 3.208 1.00 0.00 C ATOM 0 H ALA A 30 -0.554 -8.434 3.392 1.00 0.00 H new ATOM 0 HA ALA A 30 1.841 -9.257 4.677 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.613 -11.238 3.202 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.039 -10.771 3.888 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.433 -10.359 2.202 1.00 0.00 H new ATOM 478 N LYS A 31 2.208 -8.274 1.543 1.00 0.00 N ATOM 479 CA LYS A 31 3.251 -7.852 0.568 1.00 0.00 C ATOM 480 C LYS A 31 4.065 -6.695 1.152 1.00 0.00 C ATOM 481 O LYS A 31 5.168 -6.422 0.722 1.00 0.00 O ATOM 482 CB LYS A 31 2.580 -7.396 -0.730 1.00 0.00 C ATOM 483 CG LYS A 31 2.462 -8.581 -1.688 1.00 0.00 C ATOM 484 CD LYS A 31 2.150 -8.071 -3.096 1.00 0.00 C ATOM 485 CE LYS A 31 3.041 -8.792 -4.109 1.00 0.00 C ATOM 486 NZ LYS A 31 2.188 -9.508 -5.099 1.00 0.00 N ATOM 0 H LYS A 31 1.246 -8.180 1.217 1.00 0.00 H new ATOM 0 HA LYS A 31 3.913 -8.693 0.362 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.592 -6.988 -0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.162 -6.598 -1.192 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.391 -9.151 -1.694 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.675 -9.257 -1.352 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.100 -8.243 -3.332 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.317 -6.995 -3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.685 -8.075 -4.619 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.694 -9.499 -3.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.793 -9.998 -5.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.592 -10.203 -4.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.583 -8.823 -5.595 1.00 0.00 H new ATOM 500 N LEU A 32 3.528 -6.010 2.125 1.00 0.00 N ATOM 501 CA LEU A 32 4.270 -4.868 2.733 1.00 0.00 C ATOM 502 C LEU A 32 5.736 -5.258 2.942 1.00 0.00 C ATOM 503 O LEU A 32 6.623 -4.749 2.286 1.00 0.00 O ATOM 504 CB LEU A 32 3.639 -4.511 4.080 1.00 0.00 C ATOM 505 CG LEU A 32 4.534 -3.511 4.816 1.00 0.00 C ATOM 506 CD1 LEU A 32 4.507 -2.166 4.087 1.00 0.00 C ATOM 507 CD2 LEU A 32 4.021 -3.324 6.245 1.00 0.00 C ATOM 0 H LEU A 32 2.608 -6.192 2.525 1.00 0.00 H new ATOM 0 HA LEU A 32 4.218 -4.007 2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.648 -4.084 3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.509 -5.410 4.682 1.00 0.00 H new ATOM 0 HG LEU A 32 5.556 -3.890 4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.145 -1.455 4.612 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.872 -2.297 3.068 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.485 -1.787 4.061 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.658 -2.612 6.770 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.999 -2.946 6.218 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.040 -4.281 6.767 1.00 0.00 H new ATOM 519 N LYS A 33 5.998 -6.153 3.855 1.00 0.00 N ATOM 520 CA LYS A 33 7.406 -6.570 4.109 1.00 0.00 C ATOM 521 C LYS A 33 8.021 -7.134 2.825 1.00 0.00 C ATOM 522 O LYS A 33 9.218 -7.084 2.626 1.00 0.00 O ATOM 523 CB LYS A 33 7.430 -7.645 5.198 1.00 0.00 C ATOM 524 CG LYS A 33 7.527 -6.979 6.572 1.00 0.00 C ATOM 525 CD LYS A 33 7.613 -8.055 7.656 1.00 0.00 C ATOM 526 CE LYS A 33 7.329 -7.428 9.023 1.00 0.00 C ATOM 527 NZ LYS A 33 6.569 -8.395 9.865 1.00 0.00 N ATOM 0 H LYS A 33 5.298 -6.614 4.436 1.00 0.00 H new ATOM 0 HA LYS A 33 7.983 -5.705 4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.529 -8.255 5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.278 -8.313 5.045 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.405 -6.334 6.614 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.657 -6.345 6.743 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.895 -8.849 7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.603 -8.511 7.652 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.265 -7.160 9.513 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.758 -6.508 8.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.376 -7.969 10.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.670 -8.630 9.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.130 -9.261 9.991 1.00 0.00 H new ATOM 541 N ALA A 34 7.213 -7.675 1.955 1.00 0.00 N ATOM 542 CA ALA A 34 7.756 -8.246 0.689 1.00 0.00 C ATOM 543 C ALA A 34 8.605 -7.195 -0.031 1.00 0.00 C ATOM 544 O ALA A 34 9.587 -7.511 -0.672 1.00 0.00 O ATOM 545 CB ALA A 34 6.598 -8.672 -0.215 1.00 0.00 C ATOM 0 H ALA A 34 6.202 -7.747 2.065 1.00 0.00 H new ATOM 0 HA ALA A 34 8.376 -9.112 0.921 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.994 -9.090 -1.141 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.996 -9.425 0.295 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.977 -7.806 -0.444 1.00 0.00 H new ATOM 551 N GLU A 35 8.234 -5.948 0.066 1.00 0.00 N ATOM 552 CA GLU A 35 9.020 -4.882 -0.617 1.00 0.00 C ATOM 553 C GLU A 35 10.289 -4.584 0.184 1.00 0.00 C ATOM 554 O GLU A 35 11.356 -4.402 -0.369 1.00 0.00 O ATOM 555 CB GLU A 35 8.174 -3.612 -0.721 1.00 0.00 C ATOM 556 CG GLU A 35 6.967 -3.875 -1.623 1.00 0.00 C ATOM 557 CD GLU A 35 5.716 -3.257 -0.995 1.00 0.00 C ATOM 558 OE1 GLU A 35 5.613 -2.041 -1.002 1.00 0.00 O ATOM 559 OE2 GLU A 35 4.882 -4.009 -0.519 1.00 0.00 O ATOM 0 H GLU A 35 7.421 -5.621 0.588 1.00 0.00 H new ATOM 0 HA GLU A 35 9.295 -5.221 -1.616 1.00 0.00 H new ATOM 0 HB2 GLU A 35 7.841 -3.302 0.269 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.773 -2.796 -1.125 1.00 0.00 H new ATOM 0 HG2 GLU A 35 7.139 -3.449 -2.612 1.00 0.00 H new ATOM 0 HG3 GLU A 35 6.827 -4.948 -1.758 1.00 0.00 H new ATOM 566 N ILE A 36 10.183 -4.528 1.483 1.00 0.00 N ATOM 567 CA ILE A 36 11.384 -4.237 2.316 1.00 0.00 C ATOM 568 C ILE A 36 12.521 -5.182 1.927 1.00 0.00 C ATOM 569 O ILE A 36 13.666 -4.785 1.831 1.00 0.00 O ATOM 570 CB ILE A 36 11.040 -4.433 3.794 1.00 0.00 C ATOM 571 CG1 ILE A 36 9.772 -3.641 4.141 1.00 0.00 C ATOM 572 CG2 ILE A 36 12.198 -3.922 4.658 1.00 0.00 C ATOM 573 CD1 ILE A 36 9.839 -2.247 3.509 1.00 0.00 C ATOM 0 H ILE A 36 9.317 -4.671 2.003 1.00 0.00 H new ATOM 0 HA ILE A 36 11.698 -3.207 2.149 1.00 0.00 H new ATOM 0 HB ILE A 36 10.873 -5.493 3.985 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.891 -4.172 3.780 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.671 -3.555 5.223 1.00 0.00 H new ATOM 0 HG21 ILE A 36 11.955 -4.061 5.711 1.00 0.00 H new ATOM 0 HG22 ILE A 36 13.104 -4.479 4.418 1.00 0.00 H new ATOM 0 HG23 ILE A 36 12.360 -2.863 4.460 1.00 0.00 H new ATOM 0 HD11 ILE A 36 8.936 -1.690 3.759 1.00 0.00 H new ATOM 0 HD12 ILE A 36 10.711 -1.716 3.891 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.918 -2.342 2.426 1.00 0.00 H new ATOM 585 N GLN A 37 12.216 -6.428 1.703 1.00 0.00 N ATOM 586 CA GLN A 37 13.280 -7.397 1.319 1.00 0.00 C ATOM 587 C GLN A 37 14.044 -6.859 0.110 1.00 0.00 C ATOM 588 O GLN A 37 15.259 -6.880 0.070 1.00 0.00 O ATOM 589 CB GLN A 37 12.642 -8.742 0.963 1.00 0.00 C ATOM 590 CG GLN A 37 13.525 -9.880 1.481 1.00 0.00 C ATOM 591 CD GLN A 37 14.973 -9.640 1.049 1.00 0.00 C ATOM 592 OE1 GLN A 37 15.319 -9.845 -0.097 1.00 0.00 O ATOM 593 NE2 GLN A 37 15.840 -9.210 1.925 1.00 0.00 N ATOM 0 H GLN A 37 11.276 -6.818 1.769 1.00 0.00 H new ATOM 0 HA GLN A 37 13.968 -7.532 2.154 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.647 -8.812 1.402 1.00 0.00 H new ATOM 0 HB3 GLN A 37 12.521 -8.824 -0.117 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.463 -9.937 2.568 1.00 0.00 H new ATOM 0 HG3 GLN A 37 13.172 -10.835 1.092 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.550 -9.038 2.888 1.00 0.00 H new ATOM 0 HE22 GLN A 37 16.808 -9.046 1.647 1.00 0.00 H new ATOM 602 N LYS A 38 13.342 -6.377 -0.879 1.00 0.00 N ATOM 603 CA LYS A 38 14.025 -5.838 -2.085 1.00 0.00 C ATOM 604 C LYS A 38 14.811 -4.580 -1.710 1.00 0.00 C ATOM 605 O LYS A 38 16.000 -4.499 -1.948 1.00 0.00 O ATOM 606 CB LYS A 38 12.981 -5.492 -3.149 1.00 0.00 C ATOM 607 CG LYS A 38 13.045 -6.523 -4.278 1.00 0.00 C ATOM 608 CD LYS A 38 12.254 -7.769 -3.878 1.00 0.00 C ATOM 609 CE LYS A 38 12.195 -8.740 -5.060 1.00 0.00 C ATOM 610 NZ LYS A 38 12.577 -10.105 -4.601 1.00 0.00 N ATOM 0 H LYS A 38 12.323 -6.334 -0.902 1.00 0.00 H new ATOM 0 HA LYS A 38 14.711 -6.588 -2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 38 11.985 -5.482 -2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.165 -4.493 -3.543 1.00 0.00 H new ATOM 0 HG2 LYS A 38 12.636 -6.099 -5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.082 -6.788 -4.484 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.724 -8.251 -3.021 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.246 -7.490 -3.573 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.190 -8.755 -5.483 1.00 0.00 H new ATOM 0 HE3 LYS A 38 12.868 -8.409 -5.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.537 -10.765 -5.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 13.543 -10.084 -4.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.917 -10.420 -3.861 1.00 0.00 H new