USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 189 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 16 SER OG : rot 179:sc= 0.108 USER MOD Set 1.2: A 20 THR OG1 : rot 106:sc= 0.114 USER MOD Set 1.3: A 23 LYS NZ :NH3+ 165:sc= -0.0398 (180deg=-0.321) USER MOD Set 2.1: A 5 CYS SG : rot 129:sc= 0.179 USER MOD Set 2.2: A 8 CYS SG : rot -39:sc= -2.04! USER MOD Set 2.3: A 21 HIS : no HE2:sc= -0.0159 K(o=-2.1,f=-3.9) USER MOD Set 2.4: A 26 HIS : no HD1:sc= -0.257 K(o=-2.1,f=-3) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -1.01 K(o=-1,f=-1.7!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 176:sc= 0.208 USER MOD Single : A 15 SER OG : rot 149:sc= 0.541 USER MOD Single : A 17 ASN : amide:sc= -0.335 K(o=-0.34,f=-2.3) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= -0.0331 (180deg=-0.307) USER MOD Single : A 24 THR OG1 : rot -67:sc= 0.408 USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= 0.207 (180deg=0.0836) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.350 5.694 0.214 1.00 0.00 N ATOM 40 CA TYR A 3 -6.705 4.820 -0.805 1.00 0.00 C ATOM 41 C TYR A 3 -6.759 3.382 -0.250 1.00 0.00 C ATOM 42 O TYR A 3 -7.076 3.215 0.912 1.00 0.00 O ATOM 43 CB TYR A 3 -5.267 5.305 -0.961 1.00 0.00 C ATOM 44 CG TYR A 3 -5.202 6.849 -1.042 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.924 7.573 -1.975 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.395 7.535 -0.153 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.836 8.951 -2.010 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.307 8.907 -0.190 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.027 9.627 -1.120 1.00 0.00 C ATOM 50 OH TYR A 3 -4.944 11.004 -1.153 1.00 0.00 O ATOM 0 HA TYR A 3 -7.195 4.849 -1.778 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.670 4.957 -0.118 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.830 4.872 -1.861 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.560 7.058 -2.680 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.825 6.985 0.581 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.406 9.505 -2.741 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.670 9.423 0.513 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.329 11.311 -0.455 1.00 0.00 H new ATOM 60 N GLN A 4 -6.460 2.392 -1.058 1.00 0.00 N ATOM 61 CA GLN A 4 -6.500 0.975 -0.556 1.00 0.00 C ATOM 62 C GLN A 4 -5.241 0.163 -0.912 1.00 0.00 C ATOM 63 O GLN A 4 -4.829 0.117 -2.055 1.00 0.00 O ATOM 64 CB GLN A 4 -7.734 0.262 -1.145 1.00 0.00 C ATOM 65 CG GLN A 4 -7.885 -1.157 -0.521 1.00 0.00 C ATOM 66 CD GLN A 4 -8.250 -1.042 0.966 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.228 -0.417 1.323 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.513 -1.623 1.869 1.00 0.00 N ATOM 0 H GLN A 4 -6.192 2.499 -2.036 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.551 1.029 0.531 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.631 0.850 -0.950 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.635 0.182 -2.228 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.656 -1.716 -1.051 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -6.954 -1.713 -0.633 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.687 -2.153 1.590 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.762 -1.548 2.855 1.00 0.00 H new ATOM 77 N CYS A 5 -4.686 -0.442 0.109 1.00 0.00 N ATOM 78 CA CYS A 5 -3.460 -1.297 0.001 1.00 0.00 C ATOM 79 C CYS A 5 -3.424 -2.226 -1.224 1.00 0.00 C ATOM 80 O CYS A 5 -2.580 -2.042 -2.078 1.00 0.00 O ATOM 81 CB CYS A 5 -3.365 -2.119 1.293 1.00 0.00 C ATOM 82 SG CYS A 5 -2.116 -3.424 1.347 1.00 0.00 S ATOM 0 H CYS A 5 -5.051 -0.374 1.059 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.606 -0.634 -0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.173 -1.432 2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.338 -2.574 1.477 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.406 -3.301 2.429 1.00 0.00 H new ATOM 87 N GLN A 6 -4.342 -3.169 -1.226 1.00 0.00 N ATOM 88 CA GLN A 6 -4.560 -4.226 -2.289 1.00 0.00 C ATOM 89 C GLN A 6 -4.142 -5.630 -1.807 1.00 0.00 C ATOM 90 O GLN A 6 -4.229 -6.584 -2.557 1.00 0.00 O ATOM 91 CB GLN A 6 -3.759 -3.942 -3.609 1.00 0.00 C ATOM 92 CG GLN A 6 -4.341 -2.701 -4.324 1.00 0.00 C ATOM 93 CD GLN A 6 -3.539 -2.437 -5.605 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.526 -3.235 -6.521 1.00 0.00 O ATOM 95 NE2 GLN A 6 -2.855 -1.333 -5.711 1.00 0.00 N ATOM 0 H GLN A 6 -5.011 -3.256 -0.461 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.631 -4.189 -2.490 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.707 -3.778 -3.377 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.809 -4.809 -4.268 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.391 -2.864 -4.565 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.296 -1.833 -3.667 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.858 -0.656 -4.948 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.316 -1.146 -6.557 1.00 0.00 H new ATOM 104 N TYR A 7 -3.702 -5.720 -0.577 1.00 0.00 N ATOM 105 CA TYR A 7 -3.268 -7.031 0.012 1.00 0.00 C ATOM 106 C TYR A 7 -4.157 -7.304 1.222 1.00 0.00 C ATOM 107 O TYR A 7 -4.787 -8.340 1.318 1.00 0.00 O ATOM 108 CB TYR A 7 -1.790 -6.916 0.421 1.00 0.00 C ATOM 109 CG TYR A 7 -0.965 -6.629 -0.839 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.842 -7.583 -1.831 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.340 -5.412 -1.008 1.00 0.00 C ATOM 112 CE1 TYR A 7 -0.112 -7.326 -2.969 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.389 -5.154 -2.146 1.00 0.00 C ATOM 114 CZ TYR A 7 0.510 -6.107 -3.133 1.00 0.00 C ATOM 115 OH TYR A 7 1.243 -5.840 -4.272 1.00 0.00 O ATOM 0 H TYR A 7 -3.623 -4.926 0.059 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.363 -7.852 -0.699 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.659 -6.118 1.151 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.454 -7.839 0.894 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.325 -8.542 -1.712 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.423 -4.656 -0.242 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.026 -8.082 -3.736 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.871 -4.195 -2.266 1.00 0.00 H new ATOM 0 HH TYR A 7 1.610 -4.933 -4.220 1.00 0.00 H new ATOM 125 N CYS A 8 -4.170 -6.341 2.108 1.00 0.00 N ATOM 126 CA CYS A 8 -4.991 -6.430 3.352 1.00 0.00 C ATOM 127 C CYS A 8 -6.035 -5.323 3.236 1.00 0.00 C ATOM 128 O CYS A 8 -6.188 -4.721 2.189 1.00 0.00 O ATOM 129 CB CYS A 8 -4.128 -6.177 4.595 1.00 0.00 C ATOM 130 SG CYS A 8 -3.371 -4.541 4.758 1.00 0.00 S ATOM 0 H CYS A 8 -3.634 -5.478 2.018 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.437 -7.419 3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.745 -6.353 5.476 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.331 -6.921 4.610 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.954 -4.138 3.594 1.00 0.00 H new ATOM 135 N GLU A 9 -6.716 -5.085 4.324 1.00 0.00 N ATOM 136 CA GLU A 9 -7.760 -4.020 4.312 1.00 0.00 C ATOM 137 C GLU A 9 -7.161 -2.849 5.085 1.00 0.00 C ATOM 138 O GLU A 9 -7.568 -2.501 6.177 1.00 0.00 O ATOM 139 CB GLU A 9 -9.067 -4.529 4.996 1.00 0.00 C ATOM 140 CG GLU A 9 -10.269 -3.630 4.546 1.00 0.00 C ATOM 141 CD GLU A 9 -10.056 -2.142 4.915 1.00 0.00 C ATOM 142 OE1 GLU A 9 -10.311 -1.817 6.063 1.00 0.00 O ATOM 143 OE2 GLU A 9 -9.640 -1.416 4.027 1.00 0.00 O ATOM 0 H GLU A 9 -6.597 -5.575 5.211 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.032 -3.730 3.297 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.253 -5.568 4.724 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.960 -4.498 6.080 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.404 -3.720 3.468 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -11.185 -3.991 5.013 1.00 0.00 H new ATOM 150 N PHE A 10 -6.170 -2.283 4.452 1.00 0.00 N ATOM 151 CA PHE A 10 -5.456 -1.118 5.036 1.00 0.00 C ATOM 152 C PHE A 10 -5.801 0.007 4.077 1.00 0.00 C ATOM 153 O PHE A 10 -5.292 0.088 2.976 1.00 0.00 O ATOM 154 CB PHE A 10 -3.932 -1.368 5.066 1.00 0.00 C ATOM 155 CG PHE A 10 -3.199 -0.129 5.636 1.00 0.00 C ATOM 156 CD1 PHE A 10 -3.238 0.146 6.991 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.503 0.732 4.806 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.600 1.259 7.502 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.865 1.850 5.317 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.913 2.111 6.665 1.00 0.00 C ATOM 0 H PHE A 10 -5.822 -2.585 3.542 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.742 -0.908 6.067 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.711 -2.243 5.677 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.571 -1.582 4.060 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.773 -0.516 7.656 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.457 0.530 3.746 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.640 1.462 8.562 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.330 2.516 4.656 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.414 2.981 7.067 1.00 0.00 H new ATOM 170 N ARG A 11 -6.692 0.826 4.559 1.00 0.00 N ATOM 171 CA ARG A 11 -7.161 1.995 3.774 1.00 0.00 C ATOM 172 C ARG A 11 -6.670 3.185 4.579 1.00 0.00 C ATOM 173 O ARG A 11 -7.041 3.384 5.720 1.00 0.00 O ATOM 174 CB ARG A 11 -8.707 1.948 3.653 1.00 0.00 C ATOM 175 CG ARG A 11 -9.444 2.024 5.013 1.00 0.00 C ATOM 176 CD ARG A 11 -10.940 1.740 4.797 1.00 0.00 C ATOM 177 NE ARG A 11 -11.480 2.704 3.782 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.991 2.283 2.648 1.00 0.00 C ATOM 179 NH1 ARG A 11 -12.521 1.090 2.574 1.00 0.00 N ATOM 180 NH2 ARG A 11 -11.960 3.065 1.603 1.00 0.00 N ATOM 0 H ARG A 11 -7.121 0.731 5.480 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.788 2.031 2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.038 2.775 3.024 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.994 1.027 3.146 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.021 1.300 5.710 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.310 3.010 5.458 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.083 0.715 4.455 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.482 1.841 5.737 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.450 3.705 3.976 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.537 0.487 3.397 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.918 0.762 1.694 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.542 3.993 1.672 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.354 2.748 0.717 1.00 0.00 H new ATOM 194 N SER A 12 -5.823 3.937 3.934 1.00 0.00 N ATOM 195 CA SER A 12 -5.229 5.142 4.583 1.00 0.00 C ATOM 196 C SER A 12 -5.442 6.343 3.676 1.00 0.00 C ATOM 197 O SER A 12 -5.732 6.179 2.511 1.00 0.00 O ATOM 198 CB SER A 12 -3.756 4.754 4.816 1.00 0.00 C ATOM 199 OG SER A 12 -3.912 3.602 5.623 1.00 0.00 O ATOM 0 H SER A 12 -5.513 3.768 2.977 1.00 0.00 H new ATOM 0 HA SER A 12 -5.679 5.432 5.532 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.233 4.539 3.884 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.196 5.541 5.322 1.00 0.00 H new ATOM 0 HG SER A 12 -3.034 3.205 5.800 1.00 0.00 H new ATOM 205 N ALA A 13 -5.300 7.512 4.238 1.00 0.00 N ATOM 206 CA ALA A 13 -5.487 8.766 3.448 1.00 0.00 C ATOM 207 C ALA A 13 -4.184 9.559 3.523 1.00 0.00 C ATOM 208 O ALA A 13 -4.186 10.753 3.760 1.00 0.00 O ATOM 209 CB ALA A 13 -6.678 9.529 4.073 1.00 0.00 C ATOM 0 H ALA A 13 -5.060 7.655 5.219 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.710 8.581 2.397 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.847 10.454 3.522 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.573 8.909 4.024 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.455 9.762 5.114 1.00 0.00 H new ATOM 215 N ASP A 14 -3.101 8.850 3.311 1.00 0.00 N ATOM 216 CA ASP A 14 -1.756 9.497 3.360 1.00 0.00 C ATOM 217 C ASP A 14 -0.970 9.266 2.045 1.00 0.00 C ATOM 218 O ASP A 14 -0.607 10.224 1.390 1.00 0.00 O ATOM 219 CB ASP A 14 -1.017 8.899 4.593 1.00 0.00 C ATOM 220 CG ASP A 14 -0.216 9.992 5.337 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.573 10.663 4.691 1.00 0.00 O ATOM 222 OD2 ASP A 14 -0.440 10.101 6.531 1.00 0.00 O ATOM 0 H ASP A 14 -3.093 7.851 3.106 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.847 10.579 3.460 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.740 8.446 5.272 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.344 8.105 4.269 1.00 0.00 H new ATOM 227 N SER A 15 -0.740 8.014 1.711 1.00 0.00 N ATOM 228 CA SER A 15 0.015 7.610 0.463 1.00 0.00 C ATOM 229 C SER A 15 1.147 8.562 -0.041 1.00 0.00 C ATOM 230 O SER A 15 0.901 9.373 -0.912 1.00 0.00 O ATOM 231 CB SER A 15 -1.026 7.418 -0.660 1.00 0.00 C ATOM 232 OG SER A 15 -1.753 6.266 -0.268 1.00 0.00 O ATOM 0 H SER A 15 -1.055 7.222 2.271 1.00 0.00 H new ATOM 0 HA SER A 15 0.556 6.704 0.735 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.677 8.287 -0.752 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.546 7.275 -1.628 1.00 0.00 H new ATOM 0 HG SER A 15 -2.675 6.334 -0.594 1.00 0.00 H new ATOM 238 N SER A 16 2.366 8.503 0.465 1.00 0.00 N ATOM 239 CA SER A 16 2.801 7.552 1.548 1.00 0.00 C ATOM 240 C SER A 16 2.039 7.881 2.840 1.00 0.00 C ATOM 241 O SER A 16 1.490 8.956 2.913 1.00 0.00 O ATOM 242 CB SER A 16 4.317 7.718 1.749 1.00 0.00 C ATOM 243 OG SER A 16 4.889 7.037 0.643 1.00 0.00 O ATOM 0 H SER A 16 3.118 9.115 0.148 1.00 0.00 H new ATOM 0 HA SER A 16 2.584 6.519 1.274 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.605 8.769 1.762 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.643 7.286 2.695 1.00 0.00 H new ATOM 0 HG SER A 16 5.865 7.109 0.684 1.00 0.00 H new ATOM 249 N ASN A 17 1.995 7.057 3.858 1.00 0.00 N ATOM 250 CA ASN A 17 2.673 5.733 3.908 1.00 0.00 C ATOM 251 C ASN A 17 1.813 4.503 3.597 1.00 0.00 C ATOM 252 O ASN A 17 1.619 3.630 4.420 1.00 0.00 O ATOM 253 CB ASN A 17 3.300 5.611 5.321 1.00 0.00 C ATOM 254 CG ASN A 17 4.282 6.768 5.558 1.00 0.00 C ATOM 255 OD1 ASN A 17 5.319 6.859 4.933 1.00 0.00 O ATOM 256 ND2 ASN A 17 3.990 7.677 6.447 1.00 0.00 N ATOM 0 H ASN A 17 1.479 7.271 4.711 1.00 0.00 H new ATOM 0 HA ASN A 17 3.405 5.723 3.101 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.517 5.626 6.079 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.818 4.657 5.417 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.630 8.454 6.611 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.122 7.611 6.978 1.00 0.00 H new ATOM 263 N LEU A 18 1.320 4.499 2.391 1.00 0.00 N ATOM 264 CA LEU A 18 0.466 3.371 1.892 1.00 0.00 C ATOM 265 C LEU A 18 1.407 2.547 1.014 1.00 0.00 C ATOM 266 O LEU A 18 1.364 1.334 0.982 1.00 0.00 O ATOM 267 CB LEU A 18 -0.699 3.884 1.038 1.00 0.00 C ATOM 268 CG LEU A 18 -1.540 2.678 0.486 1.00 0.00 C ATOM 269 CD1 LEU A 18 -2.009 1.765 1.637 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.787 3.211 -0.207 1.00 0.00 C ATOM 0 H LEU A 18 1.473 5.244 1.711 1.00 0.00 H new ATOM 0 HA LEU A 18 0.028 2.807 2.715 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.336 4.538 1.634 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.317 4.480 0.209 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.911 2.115 -0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.590 0.937 1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.141 1.374 2.168 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.628 2.338 2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.374 2.377 -0.592 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.386 3.777 0.506 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.495 3.861 -1.032 1.00 0.00 H new ATOM 282 N LYS A 19 2.252 3.259 0.320 1.00 0.00 N ATOM 283 CA LYS A 19 3.248 2.610 -0.572 1.00 0.00 C ATOM 284 C LYS A 19 4.340 2.175 0.415 1.00 0.00 C ATOM 285 O LYS A 19 4.988 1.169 0.221 1.00 0.00 O ATOM 286 CB LYS A 19 3.760 3.657 -1.579 1.00 0.00 C ATOM 287 CG LYS A 19 2.587 4.176 -2.456 1.00 0.00 C ATOM 288 CD LYS A 19 2.085 3.060 -3.406 1.00 0.00 C ATOM 289 CE LYS A 19 0.883 3.565 -4.230 1.00 0.00 C ATOM 290 NZ LYS A 19 1.268 4.746 -5.058 1.00 0.00 N ATOM 0 H LYS A 19 2.293 4.278 0.335 1.00 0.00 H new ATOM 0 HA LYS A 19 2.873 1.774 -1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.222 4.489 -1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.530 3.217 -2.212 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.770 4.514 -1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.914 5.038 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.889 2.751 -4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.796 2.182 -2.828 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.517 2.766 -4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.065 3.835 -3.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.541 4.914 -5.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.350 5.585 -4.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.182 4.563 -5.520 1.00 0.00 H new ATOM 304 N THR A 20 4.490 2.954 1.459 1.00 0.00 N ATOM 305 CA THR A 20 5.503 2.673 2.522 1.00 0.00 C ATOM 306 C THR A 20 4.910 1.689 3.554 1.00 0.00 C ATOM 307 O THR A 20 5.494 1.373 4.574 1.00 0.00 O ATOM 308 CB THR A 20 5.852 4.008 3.126 1.00 0.00 C ATOM 309 OG1 THR A 20 6.515 4.703 2.077 1.00 0.00 O ATOM 310 CG2 THR A 20 6.864 3.921 4.253 1.00 0.00 C ATOM 0 H THR A 20 3.937 3.795 1.621 1.00 0.00 H new ATOM 0 HA THR A 20 6.404 2.198 2.133 1.00 0.00 H new ATOM 0 HB THR A 20 4.946 4.465 3.524 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.920 5.392 1.714 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.066 4.920 4.638 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.465 3.297 5.053 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.789 3.483 3.878 1.00 0.00 H new ATOM 318 N HIS A 21 3.734 1.244 3.222 1.00 0.00 N ATOM 319 CA HIS A 21 2.987 0.264 4.054 1.00 0.00 C ATOM 320 C HIS A 21 3.260 -1.001 3.237 1.00 0.00 C ATOM 321 O HIS A 21 3.932 -1.873 3.743 1.00 0.00 O ATOM 322 CB HIS A 21 1.474 0.601 4.089 1.00 0.00 C ATOM 323 CG HIS A 21 0.674 -0.651 4.446 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.517 -1.150 5.628 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.015 -1.505 3.611 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.203 -2.224 5.555 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.551 -2.476 4.318 1.00 0.00 N ATOM 0 H HIS A 21 3.242 1.531 2.376 1.00 0.00 H new ATOM 0 HA HIS A 21 3.276 0.215 5.104 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.284 1.386 4.820 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.155 0.984 3.120 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.902 -0.758 6.487 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.101 -1.394 2.540 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.480 -2.832 6.403 1.00 0.00 H new ATOM 335 N ILE A 22 2.764 -1.094 2.020 1.00 0.00 N ATOM 336 CA ILE A 22 3.014 -2.311 1.171 1.00 0.00 C ATOM 337 C ILE A 22 4.487 -2.728 1.358 1.00 0.00 C ATOM 338 O ILE A 22 4.789 -3.880 1.594 1.00 0.00 O ATOM 339 CB ILE A 22 2.674 -1.934 -0.299 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.131 -1.693 -0.372 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.092 -3.100 -1.231 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.686 -1.213 -1.767 1.00 0.00 C ATOM 0 H ILE A 22 2.193 -0.375 1.576 1.00 0.00 H new ATOM 0 HA ILE A 22 2.393 -3.161 1.454 1.00 0.00 H new ATOM 0 HB ILE A 22 3.206 -1.037 -0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.608 -2.616 -0.123 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.844 -0.952 0.375 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.857 -2.843 -2.264 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.164 -3.275 -1.136 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.550 -4.003 -0.950 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.393 -1.058 -1.772 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.188 -0.276 -2.006 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.948 -1.965 -2.511 1.00 0.00 H new ATOM 354 N LYS A 23 5.331 -1.730 1.246 1.00 0.00 N ATOM 355 CA LYS A 23 6.804 -1.855 1.396 1.00 0.00 C ATOM 356 C LYS A 23 7.016 -1.161 2.744 1.00 0.00 C ATOM 357 O LYS A 23 6.870 0.040 2.785 1.00 0.00 O ATOM 358 CB LYS A 23 7.513 -1.076 0.296 1.00 0.00 C ATOM 359 CG LYS A 23 9.016 -0.847 0.637 1.00 0.00 C ATOM 360 CD LYS A 23 9.663 0.157 -0.353 1.00 0.00 C ATOM 361 CE LYS A 23 9.033 1.569 -0.228 1.00 0.00 C ATOM 362 NZ LYS A 23 9.155 2.088 1.167 1.00 0.00 N ATOM 0 H LYS A 23 5.029 -0.777 1.044 1.00 0.00 H new ATOM 0 HA LYS A 23 7.181 -2.876 1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.431 -1.618 -0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.020 -0.114 0.154 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.108 -0.470 1.655 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.550 -1.796 0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.734 0.218 -0.162 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.541 -0.207 -1.373 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.526 2.253 -0.919 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.982 1.529 -0.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.965 3.111 1.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.468 1.604 1.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.117 1.912 1.520 1.00 0.00 H new ATOM 376 N THR A 24 7.352 -1.788 3.834 1.00 0.00 N ATOM 377 CA THR A 24 7.597 -3.260 3.961 1.00 0.00 C ATOM 378 C THR A 24 6.801 -4.043 5.021 1.00 0.00 C ATOM 379 O THR A 24 7.310 -4.547 6.006 1.00 0.00 O ATOM 380 CB THR A 24 9.111 -3.381 4.157 1.00 0.00 C ATOM 381 OG1 THR A 24 9.396 -4.761 4.316 1.00 0.00 O ATOM 382 CG2 THR A 24 9.645 -2.659 5.419 1.00 0.00 C ATOM 0 H THR A 24 7.477 -1.296 4.719 1.00 0.00 H new ATOM 0 HA THR A 24 7.218 -3.746 3.062 1.00 0.00 H new ATOM 0 HB THR A 24 9.590 -2.919 3.294 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.008 -5.080 5.158 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.725 -2.793 5.485 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.414 -1.596 5.355 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.172 -3.080 6.306 1.00 0.00 H new ATOM 390 N LYS A 25 5.534 -4.111 4.732 1.00 0.00 N ATOM 391 CA LYS A 25 4.539 -4.834 5.598 1.00 0.00 C ATOM 392 C LYS A 25 4.216 -6.165 4.904 1.00 0.00 C ATOM 393 O LYS A 25 3.974 -7.162 5.558 1.00 0.00 O ATOM 394 CB LYS A 25 3.237 -4.005 5.749 1.00 0.00 C ATOM 395 CG LYS A 25 3.398 -2.892 6.832 1.00 0.00 C ATOM 396 CD LYS A 25 4.741 -2.131 6.704 1.00 0.00 C ATOM 397 CE LYS A 25 4.728 -0.857 7.544 1.00 0.00 C ATOM 398 NZ LYS A 25 6.009 -0.131 7.329 1.00 0.00 N ATOM 0 H LYS A 25 5.124 -3.682 3.902 1.00 0.00 H new ATOM 0 HA LYS A 25 4.954 -4.993 6.593 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.979 -3.551 4.792 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.413 -4.664 6.021 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.573 -2.184 6.747 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.331 -3.341 7.823 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.560 -2.775 7.025 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.923 -1.880 5.659 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.885 -0.227 7.262 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.604 -1.101 8.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.186 0.506 8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.788 -0.816 7.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.950 0.425 6.452 1.00 0.00 H new ATOM 412 N HIS A 26 4.229 -6.125 3.595 1.00 0.00 N ATOM 413 CA HIS A 26 3.936 -7.323 2.751 1.00 0.00 C ATOM 414 C HIS A 26 5.188 -7.719 1.959 1.00 0.00 C ATOM 415 O HIS A 26 5.607 -8.860 1.953 1.00 0.00 O ATOM 416 CB HIS A 26 2.795 -6.975 1.782 1.00 0.00 C ATOM 417 CG HIS A 26 1.535 -6.579 2.555 1.00 0.00 C ATOM 418 ND1 HIS A 26 0.908 -7.331 3.399 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.802 -5.403 2.538 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.122 -6.703 3.870 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.221 -5.503 3.359 1.00 0.00 N ATOM 0 H HIS A 26 4.438 -5.282 3.060 1.00 0.00 H new ATOM 0 HA HIS A 26 3.642 -8.160 3.384 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.101 -6.157 1.130 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.581 -7.830 1.141 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.036 -4.534 1.940 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.811 -7.117 4.592 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.934 -4.800 3.554 1.00 0.00 H new