USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 196 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 24 THR OG1 : rot 180:sc= 0.0027 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -132:sc= 0.00279 (180deg=-0.0806) USER MOD Set 2.1: A 5 CYS SG : rot 138:sc= -1.22 USER MOD Set 2.2: A 8 CYS SG : rot -54:sc= 0.341 USER MOD Set 2.3: A 21 HIS : no HE2:sc= 0.0265 K(o=-0.86,f=-2) USER MOD Set 2.4: A 26 HIS : no HD1:sc=-0.00586 K(o=-0.86,f=-1.9) USER MOD Set 3.1: A 3 TYR OH : rot -152:sc= 0.0119 USER MOD Set 3.2: A 15 SER OG : rot 180:sc= 0.0196 USER MOD Single : A 4 GLN : amide:sc= -3.96! C(o=-4!,f=-5!) USER MOD Single : A 6 GLN : amide:sc= -0.892 K(o=-0.89,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -110:sc= -0.141 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.112 K(o=0.11,f=-4.3!) USER MOD Single : A 19 LYS NZ :NH3+ 177:sc= -2.51! (180deg=-2.61!) USER MOD Single : A 20 THR OG1 : rot 89:sc= 0.855 USER MOD Single : A 23 LYS NZ :NH3+ -143:sc= -2.07! (180deg=-4.65!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -8.023 5.852 -1.094 1.00 0.00 N ATOM 40 CA TYR A 3 -7.240 4.951 -1.993 1.00 0.00 C ATOM 41 C TYR A 3 -7.263 3.539 -1.395 1.00 0.00 C ATOM 42 O TYR A 3 -7.675 3.339 -0.269 1.00 0.00 O ATOM 43 CB TYR A 3 -5.759 5.399 -2.099 1.00 0.00 C ATOM 44 CG TYR A 3 -5.546 6.799 -2.712 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.443 7.389 -3.591 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.395 7.494 -2.390 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.185 8.637 -4.131 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.145 8.733 -2.930 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.028 9.318 -3.803 1.00 0.00 C ATOM 50 OH TYR A 3 -4.735 10.561 -4.328 1.00 0.00 O ATOM 0 HA TYR A 3 -7.688 4.982 -2.986 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.318 5.384 -1.102 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.216 4.669 -2.699 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.352 6.869 -3.856 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.683 7.058 -1.705 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.893 9.082 -4.814 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.238 9.255 -2.663 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.763 10.680 -4.364 1.00 0.00 H new ATOM 60 N GLN A 4 -6.807 2.605 -2.186 1.00 0.00 N ATOM 61 CA GLN A 4 -6.754 1.169 -1.772 1.00 0.00 C ATOM 62 C GLN A 4 -5.317 0.652 -1.957 1.00 0.00 C ATOM 63 O GLN A 4 -4.480 1.316 -2.537 1.00 0.00 O ATOM 64 CB GLN A 4 -7.779 0.408 -2.661 1.00 0.00 C ATOM 65 CG GLN A 4 -7.815 -1.118 -2.390 1.00 0.00 C ATOM 66 CD GLN A 4 -8.142 -1.416 -0.917 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.162 -1.019 -0.391 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.302 -2.118 -0.207 1.00 0.00 N ATOM 0 H GLN A 4 -6.459 2.781 -3.128 1.00 0.00 H new ATOM 0 HA GLN A 4 -7.014 1.023 -0.723 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.773 0.823 -2.493 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.536 0.578 -3.710 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.561 -1.586 -3.032 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -6.852 -1.558 -2.647 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.439 -2.461 -0.630 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.508 -2.324 0.771 1.00 0.00 H new ATOM 77 N CYS A 5 -5.094 -0.529 -1.446 1.00 0.00 N ATOM 78 CA CYS A 5 -3.763 -1.196 -1.531 1.00 0.00 C ATOM 79 C CYS A 5 -3.898 -2.281 -2.602 1.00 0.00 C ATOM 80 O CYS A 5 -3.122 -2.307 -3.533 1.00 0.00 O ATOM 81 CB CYS A 5 -3.419 -1.822 -0.169 1.00 0.00 C ATOM 82 SG CYS A 5 -1.924 -2.840 -0.141 1.00 0.00 S ATOM 0 H CYS A 5 -5.803 -1.076 -0.958 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.969 -0.494 -1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.307 -1.022 0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.261 -2.434 0.154 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.251 -2.593 0.944 1.00 0.00 H new ATOM 87 N GLN A 6 -4.883 -3.131 -2.411 1.00 0.00 N ATOM 88 CA GLN A 6 -5.204 -4.273 -3.337 1.00 0.00 C ATOM 89 C GLN A 6 -4.258 -5.456 -3.054 1.00 0.00 C ATOM 90 O GLN A 6 -4.142 -6.357 -3.862 1.00 0.00 O ATOM 91 CB GLN A 6 -5.050 -3.814 -4.834 1.00 0.00 C ATOM 92 CG GLN A 6 -5.811 -4.770 -5.790 1.00 0.00 C ATOM 93 CD GLN A 6 -5.509 -4.453 -7.267 1.00 0.00 C ATOM 94 OE1 GLN A 6 -6.064 -5.062 -8.158 1.00 0.00 O ATOM 95 NE2 GLN A 6 -4.648 -3.526 -7.586 1.00 0.00 N ATOM 0 H GLN A 6 -5.510 -3.076 -1.608 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.234 -4.588 -3.167 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.432 -2.800 -4.948 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.994 -3.789 -5.104 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.531 -5.801 -5.574 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.883 -4.687 -5.611 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.169 -3.001 -6.854 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.454 -3.326 -8.567 1.00 0.00 H new ATOM 104 N TYR A 7 -3.609 -5.425 -1.914 1.00 0.00 N ATOM 105 CA TYR A 7 -2.659 -6.524 -1.542 1.00 0.00 C ATOM 106 C TYR A 7 -2.969 -7.123 -0.167 1.00 0.00 C ATOM 107 O TYR A 7 -2.979 -8.332 -0.040 1.00 0.00 O ATOM 108 CB TYR A 7 -1.223 -5.936 -1.606 1.00 0.00 C ATOM 109 CG TYR A 7 -1.031 -5.356 -3.026 1.00 0.00 C ATOM 110 CD1 TYR A 7 -1.155 -6.175 -4.136 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.756 -4.018 -3.222 1.00 0.00 C ATOM 112 CE1 TYR A 7 -1.010 -5.666 -5.408 1.00 0.00 C ATOM 113 CE2 TYR A 7 -0.610 -3.510 -4.498 1.00 0.00 C ATOM 114 CZ TYR A 7 -0.736 -4.330 -5.600 1.00 0.00 C ATOM 115 OH TYR A 7 -0.592 -3.820 -6.876 1.00 0.00 O ATOM 0 H TYR A 7 -3.697 -4.682 -1.221 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.761 -7.353 -2.242 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.091 -5.160 -0.852 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.481 -6.708 -1.402 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.368 -7.225 -4.003 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.654 -3.362 -2.370 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.112 -6.320 -6.261 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.395 -2.460 -4.634 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.402 -2.860 -6.825 1.00 0.00 H new ATOM 125 N CYS A 8 -3.212 -6.292 0.822 1.00 0.00 N ATOM 126 CA CYS A 8 -3.521 -6.810 2.182 1.00 0.00 C ATOM 127 C CYS A 8 -4.962 -6.374 2.504 1.00 0.00 C ATOM 128 O CYS A 8 -5.877 -6.784 1.815 1.00 0.00 O ATOM 129 CB CYS A 8 -2.476 -6.211 3.153 1.00 0.00 C ATOM 130 SG CYS A 8 -2.361 -4.409 3.282 1.00 0.00 S ATOM 0 H CYS A 8 -3.208 -5.275 0.738 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.465 -7.895 2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.683 -6.603 4.149 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.496 -6.587 2.860 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.189 -3.899 2.098 1.00 0.00 H new ATOM 135 N GLU A 9 -5.132 -5.573 3.522 1.00 0.00 N ATOM 136 CA GLU A 9 -6.500 -5.091 3.919 1.00 0.00 C ATOM 137 C GLU A 9 -6.432 -3.609 4.335 1.00 0.00 C ATOM 138 O GLU A 9 -7.231 -3.158 5.134 1.00 0.00 O ATOM 139 CB GLU A 9 -7.047 -5.916 5.126 1.00 0.00 C ATOM 140 CG GLU A 9 -6.981 -7.455 4.922 1.00 0.00 C ATOM 141 CD GLU A 9 -5.551 -8.001 5.135 1.00 0.00 C ATOM 142 OE1 GLU A 9 -4.996 -7.700 6.180 1.00 0.00 O ATOM 143 OE2 GLU A 9 -5.089 -8.697 4.248 1.00 0.00 O ATOM 0 H GLU A 9 -4.373 -5.224 4.108 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.163 -5.215 3.063 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.480 -5.654 6.019 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.082 -5.628 5.310 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.664 -7.943 5.617 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.319 -7.703 3.916 1.00 0.00 H new ATOM 150 N LEU A 10 -5.488 -2.892 3.781 1.00 0.00 N ATOM 151 CA LEU A 10 -5.330 -1.443 4.121 1.00 0.00 C ATOM 152 C LEU A 10 -5.727 -0.487 2.989 1.00 0.00 C ATOM 153 O LEU A 10 -5.703 -0.829 1.823 1.00 0.00 O ATOM 154 CB LEU A 10 -3.843 -1.273 4.548 1.00 0.00 C ATOM 155 CG LEU A 10 -3.468 0.204 4.886 1.00 0.00 C ATOM 156 CD1 LEU A 10 -2.317 0.193 5.919 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.931 0.927 3.618 1.00 0.00 C ATOM 0 H LEU A 10 -4.815 -3.249 3.103 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.016 -1.169 4.923 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.647 -1.900 5.418 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.198 -1.631 3.746 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.354 0.713 5.266 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.041 1.218 6.167 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.643 -0.324 6.822 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.454 -0.323 5.497 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.673 1.956 3.868 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.044 0.409 3.252 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.699 0.923 2.844 1.00 0.00 H new ATOM 169 N ARG A 11 -6.082 0.698 3.418 1.00 0.00 N ATOM 170 CA ARG A 11 -6.500 1.799 2.498 1.00 0.00 C ATOM 171 C ARG A 11 -5.612 3.001 2.863 1.00 0.00 C ATOM 172 O ARG A 11 -5.106 3.069 3.967 1.00 0.00 O ATOM 173 CB ARG A 11 -7.979 2.172 2.731 1.00 0.00 C ATOM 174 CG ARG A 11 -8.907 0.946 2.575 1.00 0.00 C ATOM 175 CD ARG A 11 -10.373 1.456 2.477 1.00 0.00 C ATOM 176 NE ARG A 11 -11.395 0.361 2.622 1.00 0.00 N ATOM 177 CZ ARG A 11 -11.104 -0.853 3.014 1.00 0.00 C ATOM 178 NH1 ARG A 11 -10.419 -1.643 2.235 1.00 0.00 N ATOM 179 NH2 ARG A 11 -11.519 -1.242 4.188 1.00 0.00 N ATOM 0 H ARG A 11 -6.099 0.956 4.405 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.394 1.501 1.455 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.096 2.592 3.730 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.275 2.946 2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.641 0.379 1.683 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.794 0.273 3.425 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.542 2.206 3.250 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.515 1.951 1.516 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.367 0.577 2.403 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.110 -1.315 1.320 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.192 -2.589 2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.056 -0.605 4.776 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.306 -2.183 4.518 1.00 0.00 H new ATOM 193 N SER A 12 -5.446 3.914 1.942 1.00 0.00 N ATOM 194 CA SER A 12 -4.597 5.123 2.207 1.00 0.00 C ATOM 195 C SER A 12 -5.390 6.393 1.907 1.00 0.00 C ATOM 196 O SER A 12 -6.443 6.328 1.308 1.00 0.00 O ATOM 197 CB SER A 12 -3.349 5.050 1.321 1.00 0.00 C ATOM 198 OG SER A 12 -2.654 3.891 1.763 1.00 0.00 O ATOM 0 H SER A 12 -5.862 3.878 1.012 1.00 0.00 H new ATOM 0 HA SER A 12 -4.299 5.147 3.255 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.617 4.972 0.267 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.735 5.944 1.429 1.00 0.00 H new ATOM 0 HG SER A 12 -1.831 4.159 2.224 1.00 0.00 H new ATOM 204 N ALA A 13 -4.852 7.511 2.322 1.00 0.00 N ATOM 205 CA ALA A 13 -5.531 8.824 2.095 1.00 0.00 C ATOM 206 C ALA A 13 -4.783 9.634 1.039 1.00 0.00 C ATOM 207 O ALA A 13 -5.381 10.083 0.080 1.00 0.00 O ATOM 208 CB ALA A 13 -5.562 9.588 3.416 1.00 0.00 C ATOM 0 H ALA A 13 -3.961 7.571 2.814 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.547 8.656 1.737 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.054 10.549 3.269 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.111 9.009 4.158 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.543 9.752 3.765 1.00 0.00 H new ATOM 214 N ASP A 14 -3.500 9.793 1.246 1.00 0.00 N ATOM 215 CA ASP A 14 -2.678 10.571 0.273 1.00 0.00 C ATOM 216 C ASP A 14 -1.744 9.636 -0.503 1.00 0.00 C ATOM 217 O ASP A 14 -1.379 8.568 -0.051 1.00 0.00 O ATOM 218 CB ASP A 14 -1.851 11.621 1.040 1.00 0.00 C ATOM 219 CG ASP A 14 -0.974 12.409 0.045 1.00 0.00 C ATOM 220 OD1 ASP A 14 -1.561 13.147 -0.732 1.00 0.00 O ATOM 221 OD2 ASP A 14 0.230 12.223 0.109 1.00 0.00 O ATOM 0 H ASP A 14 -2.988 9.418 2.045 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.337 11.069 -0.439 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.513 12.301 1.576 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.224 11.132 1.786 1.00 0.00 H new ATOM 226 N SER A 15 -1.395 10.111 -1.670 1.00 0.00 N ATOM 227 CA SER A 15 -0.493 9.370 -2.598 1.00 0.00 C ATOM 228 C SER A 15 0.765 8.889 -1.866 1.00 0.00 C ATOM 229 O SER A 15 1.058 7.709 -1.864 1.00 0.00 O ATOM 230 CB SER A 15 -0.152 10.323 -3.755 1.00 0.00 C ATOM 231 OG SER A 15 -1.427 10.640 -4.304 1.00 0.00 O ATOM 0 H SER A 15 -1.710 11.013 -2.028 1.00 0.00 H new ATOM 0 HA SER A 15 -0.981 8.475 -2.985 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.367 11.214 -3.403 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.496 9.847 -4.491 1.00 0.00 H new ATOM 0 HG SER A 15 -1.314 11.254 -5.060 1.00 0.00 H new ATOM 237 N SER A 16 1.462 9.830 -1.273 1.00 0.00 N ATOM 238 CA SER A 16 2.719 9.532 -0.511 1.00 0.00 C ATOM 239 C SER A 16 2.503 8.320 0.406 1.00 0.00 C ATOM 240 O SER A 16 3.144 7.301 0.249 1.00 0.00 O ATOM 241 CB SER A 16 3.091 10.780 0.315 1.00 0.00 C ATOM 242 OG SER A 16 4.342 10.454 0.902 1.00 0.00 O ATOM 0 H SER A 16 1.205 10.817 -1.286 1.00 0.00 H new ATOM 0 HA SER A 16 3.530 9.292 -1.198 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.167 11.666 -0.315 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.339 10.993 1.075 1.00 0.00 H new ATOM 0 HG SER A 16 4.653 11.206 1.449 1.00 0.00 H new ATOM 248 N ASN A 17 1.593 8.487 1.334 1.00 0.00 N ATOM 249 CA ASN A 17 1.243 7.412 2.317 1.00 0.00 C ATOM 250 C ASN A 17 1.127 6.038 1.639 1.00 0.00 C ATOM 251 O ASN A 17 1.821 5.108 1.993 1.00 0.00 O ATOM 252 CB ASN A 17 -0.095 7.785 3.000 1.00 0.00 C ATOM 253 CG ASN A 17 0.070 9.089 3.799 1.00 0.00 C ATOM 254 OD1 ASN A 17 0.448 10.119 3.274 1.00 0.00 O ATOM 255 ND2 ASN A 17 -0.204 9.087 5.075 1.00 0.00 N ATOM 0 H ASN A 17 1.062 9.350 1.455 1.00 0.00 H new ATOM 0 HA ASN A 17 2.040 7.339 3.057 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.876 7.905 2.249 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.412 6.980 3.663 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.100 9.943 5.620 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.522 8.230 5.527 1.00 0.00 H new ATOM 262 N LEU A 18 0.248 5.956 0.675 1.00 0.00 N ATOM 263 CA LEU A 18 0.030 4.676 -0.073 1.00 0.00 C ATOM 264 C LEU A 18 1.324 4.083 -0.641 1.00 0.00 C ATOM 265 O LEU A 18 1.660 2.952 -0.342 1.00 0.00 O ATOM 266 CB LEU A 18 -1.014 4.986 -1.201 1.00 0.00 C ATOM 267 CG LEU A 18 -1.486 3.745 -2.041 1.00 0.00 C ATOM 268 CD1 LEU A 18 -0.443 3.333 -3.107 1.00 0.00 C ATOM 269 CD2 LEU A 18 -1.788 2.533 -1.126 1.00 0.00 C ATOM 0 H LEU A 18 -0.338 6.732 0.368 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.343 3.910 0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.889 5.449 -0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.582 5.721 -1.881 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.399 4.049 -2.553 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.812 2.471 -3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.276 4.163 -3.793 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.495 3.074 -2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.112 1.689 -1.735 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.888 2.259 -0.576 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.577 2.797 -0.422 1.00 0.00 H new ATOM 281 N LYS A 19 2.018 4.850 -1.444 1.00 0.00 N ATOM 282 CA LYS A 19 3.296 4.341 -2.042 1.00 0.00 C ATOM 283 C LYS A 19 4.222 3.826 -0.931 1.00 0.00 C ATOM 284 O LYS A 19 4.743 2.733 -1.021 1.00 0.00 O ATOM 285 CB LYS A 19 3.966 5.483 -2.829 1.00 0.00 C ATOM 286 CG LYS A 19 3.037 5.869 -4.012 1.00 0.00 C ATOM 287 CD LYS A 19 3.747 6.831 -4.995 1.00 0.00 C ATOM 288 CE LYS A 19 4.097 8.174 -4.329 1.00 0.00 C ATOM 289 NZ LYS A 19 2.853 8.875 -3.903 1.00 0.00 N ATOM 0 H LYS A 19 1.760 5.800 -1.711 1.00 0.00 H new ATOM 0 HA LYS A 19 3.089 3.514 -2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.134 6.343 -2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.942 5.168 -3.199 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.726 4.969 -4.542 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.133 6.341 -3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.658 6.362 -5.368 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.104 7.009 -5.857 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.741 8.004 -3.466 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.656 8.799 -5.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.102 9.756 -3.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.276 9.098 -4.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.311 8.261 -3.262 1.00 0.00 H new ATOM 303 N THR A 20 4.393 4.639 0.083 1.00 0.00 N ATOM 304 CA THR A 20 5.263 4.271 1.242 1.00 0.00 C ATOM 305 C THR A 20 4.812 2.906 1.795 1.00 0.00 C ATOM 306 O THR A 20 5.622 2.018 1.971 1.00 0.00 O ATOM 307 CB THR A 20 5.136 5.365 2.326 1.00 0.00 C ATOM 308 OG1 THR A 20 5.497 6.566 1.655 1.00 0.00 O ATOM 309 CG2 THR A 20 6.207 5.180 3.423 1.00 0.00 C ATOM 0 H THR A 20 3.958 5.559 0.157 1.00 0.00 H new ATOM 0 HA THR A 20 6.305 4.197 0.931 1.00 0.00 H new ATOM 0 HB THR A 20 4.142 5.349 2.773 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.699 6.970 1.255 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.097 5.962 4.174 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.082 4.205 3.893 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.199 5.243 2.977 1.00 0.00 H new ATOM 317 N HIS A 21 3.530 2.775 2.058 1.00 0.00 N ATOM 318 CA HIS A 21 2.997 1.485 2.593 1.00 0.00 C ATOM 319 C HIS A 21 3.466 0.307 1.714 1.00 0.00 C ATOM 320 O HIS A 21 4.123 -0.598 2.185 1.00 0.00 O ATOM 321 CB HIS A 21 1.452 1.575 2.619 1.00 0.00 C ATOM 322 CG HIS A 21 0.872 0.189 2.886 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.885 -0.424 4.024 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.250 -0.691 2.022 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.325 -1.586 3.898 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.081 -1.787 2.669 1.00 0.00 N ATOM 0 H HIS A 21 2.833 3.508 1.924 1.00 0.00 H new ATOM 0 HA HIS A 21 3.371 1.310 3.602 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.130 2.272 3.392 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.082 1.960 1.669 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.276 -0.050 4.889 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.064 -0.507 0.974 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.208 -2.297 4.703 1.00 0.00 H new ATOM 334 N ILE A 22 3.116 0.368 0.456 1.00 0.00 N ATOM 335 CA ILE A 22 3.500 -0.709 -0.512 1.00 0.00 C ATOM 336 C ILE A 22 5.027 -0.924 -0.586 1.00 0.00 C ATOM 337 O ILE A 22 5.483 -2.000 -0.918 1.00 0.00 O ATOM 338 CB ILE A 22 2.893 -0.314 -1.898 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.335 -0.279 -1.720 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.284 -1.358 -2.978 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.606 0.046 -3.035 1.00 0.00 C ATOM 0 H ILE A 22 2.572 1.129 0.050 1.00 0.00 H new ATOM 0 HA ILE A 22 3.103 -1.668 -0.180 1.00 0.00 H new ATOM 0 HB ILE A 22 3.272 0.655 -2.224 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.992 -1.244 -1.346 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.074 0.466 -0.968 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.854 -1.068 -3.937 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.370 -1.401 -3.066 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.904 -2.338 -2.691 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.470 0.059 -2.861 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.927 1.023 -3.397 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.844 -0.713 -3.780 1.00 0.00 H new ATOM 353 N LYS A 23 5.776 0.100 -0.276 1.00 0.00 N ATOM 354 CA LYS A 23 7.271 0.018 -0.310 1.00 0.00 C ATOM 355 C LYS A 23 7.828 -0.773 0.893 1.00 0.00 C ATOM 356 O LYS A 23 8.654 -1.650 0.728 1.00 0.00 O ATOM 357 CB LYS A 23 7.841 1.457 -0.294 1.00 0.00 C ATOM 358 CG LYS A 23 9.372 1.491 -0.571 1.00 0.00 C ATOM 359 CD LYS A 23 9.756 1.168 -2.048 1.00 0.00 C ATOM 360 CE LYS A 23 9.365 2.323 -3.006 1.00 0.00 C ATOM 361 NZ LYS A 23 7.889 2.415 -3.190 1.00 0.00 N ATOM 0 H LYS A 23 5.410 1.009 0.005 1.00 0.00 H new ATOM 0 HA LYS A 23 7.571 -0.508 -1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.325 2.058 -1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.639 1.914 0.675 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.756 2.478 -0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.866 0.776 0.087 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.829 0.987 -2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.258 0.250 -2.361 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.741 3.266 -2.610 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.843 2.170 -3.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.677 2.676 -4.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.454 1.495 -2.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.504 3.138 -2.550 1.00 0.00 H new ATOM 375 N THR A 24 7.354 -0.435 2.065 1.00 0.00 N ATOM 376 CA THR A 24 7.815 -1.115 3.322 1.00 0.00 C ATOM 377 C THR A 24 7.106 -2.412 3.706 1.00 0.00 C ATOM 378 O THR A 24 7.699 -3.267 4.337 1.00 0.00 O ATOM 379 CB THR A 24 7.678 -0.126 4.498 1.00 0.00 C ATOM 380 OG1 THR A 24 6.287 0.177 4.530 1.00 0.00 O ATOM 381 CG2 THR A 24 8.363 1.223 4.206 1.00 0.00 C ATOM 0 H THR A 24 6.656 0.294 2.210 1.00 0.00 H new ATOM 0 HA THR A 24 8.844 -1.408 3.111 1.00 0.00 H new ATOM 0 HB THR A 24 8.109 -0.560 5.400 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.106 0.807 5.259 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.240 1.886 5.062 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.425 1.060 4.023 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.909 1.679 3.326 1.00 0.00 H new ATOM 389 N LYS A 25 5.869 -2.524 3.324 1.00 0.00 N ATOM 390 CA LYS A 25 5.069 -3.741 3.640 1.00 0.00 C ATOM 391 C LYS A 25 4.979 -4.655 2.421 1.00 0.00 C ATOM 392 O LYS A 25 4.738 -5.837 2.580 1.00 0.00 O ATOM 393 CB LYS A 25 3.653 -3.310 4.079 1.00 0.00 C ATOM 394 CG LYS A 25 3.714 -2.339 5.293 1.00 0.00 C ATOM 395 CD LYS A 25 4.502 -2.973 6.472 1.00 0.00 C ATOM 396 CE LYS A 25 4.412 -2.083 7.724 1.00 0.00 C ATOM 397 NZ LYS A 25 4.978 -0.724 7.482 1.00 0.00 N ATOM 0 H LYS A 25 5.366 -1.811 2.796 1.00 0.00 H new ATOM 0 HA LYS A 25 5.556 -4.292 4.445 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.143 -2.825 3.247 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.067 -4.190 4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.190 -1.405 4.993 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.703 -2.092 5.617 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.102 -3.963 6.693 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.546 -3.107 6.189 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.370 -1.993 8.031 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.947 -2.558 8.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.624 -0.474 8.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.500 -0.720 6.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.205 -0.029 7.437 1.00 0.00 H new ATOM 411 N HIS A 26 5.172 -4.097 1.250 1.00 0.00 N ATOM 412 CA HIS A 26 5.093 -4.948 0.016 1.00 0.00 C ATOM 413 C HIS A 26 6.284 -4.739 -0.940 1.00 0.00 C ATOM 414 O HIS A 26 6.105 -4.821 -2.139 1.00 0.00 O ATOM 415 CB HIS A 26 3.761 -4.638 -0.719 1.00 0.00 C ATOM 416 CG HIS A 26 2.547 -4.837 0.196 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.275 -5.905 0.875 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.510 -3.975 0.490 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.171 -5.739 1.539 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.668 -4.549 1.322 1.00 0.00 N ATOM 0 H HIS A 26 5.377 -3.110 1.094 1.00 0.00 H new ATOM 0 HA HIS A 26 5.131 -5.991 0.330 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.777 -3.611 -1.083 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.668 -5.284 -1.592 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.405 -2.975 0.095 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.727 -6.483 2.184 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.188 -4.154 1.712 1.00 0.00 H new ATOM 428 N SER A 27 7.445 -4.473 -0.377 1.00 0.00 N ATOM 429 CA SER A 27 8.721 -4.246 -1.157 1.00 0.00 C ATOM 430 C SER A 27 8.693 -4.848 -2.578 1.00 0.00 C ATOM 431 O SER A 27 8.799 -4.143 -3.562 1.00 0.00 O ATOM 432 CB SER A 27 9.894 -4.843 -0.321 1.00 0.00 C ATOM 433 OG SER A 27 9.536 -6.192 -0.042 1.00 0.00 O ATOM 0 H SER A 27 7.568 -4.400 0.633 1.00 0.00 H new ATOM 0 HA SER A 27 8.848 -3.174 -1.309 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.831 -4.796 -0.876 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.041 -4.280 0.601 1.00 0.00 H new ATOM 0 HG SER A 27 10.246 -6.617 0.484 1.00 0.00 H new