USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=12 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 15 SER OG : rot 180:sc= -0.689 USER MOD Set 1.2: A 16 SER OG : rot -31:sc= 0.204 USER MOD Set 2.1: A 5 CYS SG : rot 148:sc= -2.16 USER MOD Set 2.2: A 8 CYS SG : rot -44:sc= 0.12 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -0.454 K(o=-3.2,f=-4.7) USER MOD Set 2.4: A 26 HIS : no HD1:sc= -0.747 K(o=-3.2,f=-4.9) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.248 X(o=-0.25,f=-0.25) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0136 K(o=-0.014,f=-2.5!) USER MOD Single : A 19 LYS NZ :NH3+ 147:sc= -0.753 (180deg=-1.38) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0036 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.093 5.308 -2.779 1.00 0.00 N ATOM 40 CA TYR A 3 -5.658 5.136 -2.427 1.00 0.00 C ATOM 41 C TYR A 3 -5.639 4.113 -1.293 1.00 0.00 C ATOM 42 O TYR A 3 -5.464 4.422 -0.129 1.00 0.00 O ATOM 43 CB TYR A 3 -5.062 6.484 -1.969 1.00 0.00 C ATOM 44 CG TYR A 3 -4.953 7.420 -3.183 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.064 8.070 -3.688 1.00 0.00 C ATOM 46 CD2 TYR A 3 -3.730 7.614 -3.796 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.950 8.897 -4.786 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.619 8.439 -4.893 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.727 9.087 -5.396 1.00 0.00 C ATOM 50 OH TYR A 3 -4.613 9.915 -6.495 1.00 0.00 O ATOM 0 HA TYR A 3 -5.061 4.799 -3.274 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.693 6.934 -1.202 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.079 6.329 -1.523 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.027 7.929 -3.220 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.853 7.114 -3.411 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.825 9.400 -5.171 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -2.657 8.579 -5.363 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.680 9.933 -6.795 1.00 0.00 H new ATOM 60 N GLN A 4 -5.853 2.902 -1.744 1.00 0.00 N ATOM 61 CA GLN A 4 -5.886 1.697 -0.868 1.00 0.00 C ATOM 62 C GLN A 4 -4.821 0.735 -1.418 1.00 0.00 C ATOM 63 O GLN A 4 -4.241 0.984 -2.458 1.00 0.00 O ATOM 64 CB GLN A 4 -7.320 1.100 -0.935 1.00 0.00 C ATOM 65 CG GLN A 4 -7.475 -0.116 0.019 1.00 0.00 C ATOM 66 CD GLN A 4 -8.923 -0.620 -0.003 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.441 -1.029 -1.023 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.608 -0.603 1.106 1.00 0.00 N ATOM 0 H GLN A 4 -6.013 2.695 -2.730 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.667 1.910 0.178 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.047 1.867 -0.670 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.540 0.792 -1.957 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.799 -0.915 -0.285 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.196 0.169 1.033 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.178 -0.261 1.966 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.573 -0.932 1.114 1.00 0.00 H new ATOM 77 N CYS A 5 -4.597 -0.339 -0.711 1.00 0.00 N ATOM 78 CA CYS A 5 -3.583 -1.346 -1.143 1.00 0.00 C ATOM 79 C CYS A 5 -4.256 -2.506 -1.885 1.00 0.00 C ATOM 80 O CYS A 5 -5.432 -2.757 -1.703 1.00 0.00 O ATOM 81 CB CYS A 5 -2.882 -1.839 0.108 1.00 0.00 C ATOM 82 SG CYS A 5 -1.555 -3.041 -0.118 1.00 0.00 S ATOM 0 H CYS A 5 -5.079 -0.565 0.159 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.866 -0.900 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.471 -0.974 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.631 -2.281 0.765 1.00 0.00 H new ATOM 0 HG CYS A 5 -0.658 -2.877 0.809 1.00 0.00 H new ATOM 87 N GLN A 6 -3.474 -3.178 -2.697 1.00 0.00 N ATOM 88 CA GLN A 6 -3.997 -4.337 -3.491 1.00 0.00 C ATOM 89 C GLN A 6 -3.188 -5.602 -3.142 1.00 0.00 C ATOM 90 O GLN A 6 -2.904 -6.437 -3.981 1.00 0.00 O ATOM 91 CB GLN A 6 -3.865 -3.951 -4.990 1.00 0.00 C ATOM 92 CG GLN A 6 -4.736 -4.857 -5.894 1.00 0.00 C ATOM 93 CD GLN A 6 -6.221 -4.642 -5.567 1.00 0.00 C ATOM 94 OE1 GLN A 6 -6.760 -3.566 -5.739 1.00 0.00 O ATOM 95 NE2 GLN A 6 -6.913 -5.641 -5.092 1.00 0.00 N ATOM 0 H GLN A 6 -2.486 -2.971 -2.845 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.040 -4.556 -3.264 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.160 -2.911 -5.125 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.821 -4.028 -5.295 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.548 -4.628 -6.943 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.468 -5.903 -5.743 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.467 -6.546 -4.945 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.900 -5.517 -4.867 1.00 0.00 H new ATOM 104 N TYR A 7 -2.845 -5.686 -1.882 1.00 0.00 N ATOM 105 CA TYR A 7 -2.060 -6.838 -1.343 1.00 0.00 C ATOM 106 C TYR A 7 -2.718 -7.330 -0.051 1.00 0.00 C ATOM 107 O TYR A 7 -2.973 -8.510 0.102 1.00 0.00 O ATOM 108 CB TYR A 7 -0.619 -6.380 -1.067 1.00 0.00 C ATOM 109 CG TYR A 7 0.108 -6.113 -2.398 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.401 -7.165 -3.247 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.478 -4.834 -2.771 1.00 0.00 C ATOM 112 CE1 TYR A 7 1.049 -6.946 -4.442 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.128 -4.616 -3.970 1.00 0.00 C ATOM 114 CZ TYR A 7 1.417 -5.670 -4.811 1.00 0.00 C ATOM 115 OH TYR A 7 2.066 -5.449 -6.010 1.00 0.00 O ATOM 0 H TYR A 7 -3.084 -4.982 -1.184 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.041 -7.653 -2.066 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.625 -5.476 -0.458 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.088 -7.143 -0.499 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.118 -8.170 -2.969 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.257 -4.000 -2.121 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.270 -7.778 -5.094 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.412 -3.613 -4.251 1.00 0.00 H new ATOM 0 HH TYR A 7 2.250 -4.492 -6.111 1.00 0.00 H new ATOM 125 N CYS A 8 -2.971 -6.396 0.831 1.00 0.00 N ATOM 126 CA CYS A 8 -3.611 -6.710 2.145 1.00 0.00 C ATOM 127 C CYS A 8 -5.006 -6.069 2.171 1.00 0.00 C ATOM 128 O CYS A 8 -5.961 -6.758 2.464 1.00 0.00 O ATOM 129 CB CYS A 8 -2.719 -6.154 3.270 1.00 0.00 C ATOM 130 SG CYS A 8 -2.385 -4.375 3.324 1.00 0.00 S ATOM 0 H CYS A 8 -2.756 -5.409 0.692 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.719 -7.785 2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.175 -6.433 4.220 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.759 -6.668 3.214 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.103 -3.950 2.128 1.00 0.00 H new ATOM 135 N GLU A 9 -5.033 -4.788 1.865 1.00 0.00 N ATOM 136 CA GLU A 9 -6.251 -3.896 1.803 1.00 0.00 C ATOM 137 C GLU A 9 -6.205 -2.828 2.916 1.00 0.00 C ATOM 138 O GLU A 9 -7.055 -2.756 3.784 1.00 0.00 O ATOM 139 CB GLU A 9 -7.588 -4.725 1.941 1.00 0.00 C ATOM 140 CG GLU A 9 -8.814 -3.830 1.615 1.00 0.00 C ATOM 141 CD GLU A 9 -10.115 -4.635 1.800 1.00 0.00 C ATOM 142 OE1 GLU A 9 -10.300 -5.570 1.037 1.00 0.00 O ATOM 143 OE2 GLU A 9 -10.855 -4.270 2.699 1.00 0.00 O ATOM 0 H GLU A 9 -4.178 -4.281 1.635 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.239 -3.410 0.827 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.564 -5.581 1.266 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.676 -5.120 2.953 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.821 -2.956 2.267 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.745 -3.463 0.591 1.00 0.00 H new ATOM 150 N LEU A 10 -5.179 -2.021 2.845 1.00 0.00 N ATOM 151 CA LEU A 10 -4.970 -0.918 3.832 1.00 0.00 C ATOM 152 C LEU A 10 -5.291 0.360 3.057 1.00 0.00 C ATOM 153 O LEU A 10 -4.857 0.502 1.930 1.00 0.00 O ATOM 154 CB LEU A 10 -3.490 -0.956 4.310 1.00 0.00 C ATOM 155 CG LEU A 10 -3.199 0.193 5.341 1.00 0.00 C ATOM 156 CD1 LEU A 10 -1.975 -0.193 6.204 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.827 1.515 4.611 1.00 0.00 C ATOM 0 H LEU A 10 -4.458 -2.082 2.126 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.593 -0.994 4.723 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.277 -1.922 4.768 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.825 -0.856 3.452 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.097 0.332 5.944 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.770 0.602 6.921 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.185 -1.119 6.739 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.106 -0.335 5.561 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.630 2.294 5.347 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.936 1.357 4.003 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.654 1.822 3.970 1.00 0.00 H new ATOM 169 N ARG A 11 -6.031 1.248 3.674 1.00 0.00 N ATOM 170 CA ARG A 11 -6.402 2.532 2.998 1.00 0.00 C ATOM 171 C ARG A 11 -5.786 3.734 3.713 1.00 0.00 C ATOM 172 O ARG A 11 -5.606 3.742 4.916 1.00 0.00 O ATOM 173 CB ARG A 11 -7.952 2.647 2.982 1.00 0.00 C ATOM 174 CG ARG A 11 -8.400 4.032 2.429 1.00 0.00 C ATOM 175 CD ARG A 11 -9.935 4.094 2.364 1.00 0.00 C ATOM 176 NE ARG A 11 -10.337 5.520 2.146 1.00 0.00 N ATOM 177 CZ ARG A 11 -11.065 5.879 1.121 1.00 0.00 C ATOM 178 NH1 ARG A 11 -12.067 5.132 0.743 1.00 0.00 N ATOM 179 NH2 ARG A 11 -10.763 6.989 0.505 1.00 0.00 N ATOM 0 H ARG A 11 -6.396 1.139 4.620 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.014 2.528 1.979 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.373 1.852 2.367 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.341 2.510 3.991 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.021 4.829 3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.978 4.192 1.437 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.307 3.466 1.554 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.370 3.713 3.288 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.035 6.229 2.814 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.280 4.271 1.247 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.637 5.409 -0.056 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.976 7.553 0.826 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.314 7.293 -0.298 1.00 0.00 H new ATOM 193 N SER A 12 -5.490 4.713 2.898 1.00 0.00 N ATOM 194 CA SER A 12 -4.883 5.989 3.372 1.00 0.00 C ATOM 195 C SER A 12 -5.877 7.091 3.017 1.00 0.00 C ATOM 196 O SER A 12 -6.194 7.915 3.851 1.00 0.00 O ATOM 197 CB SER A 12 -3.546 6.221 2.648 1.00 0.00 C ATOM 198 OG SER A 12 -2.755 5.104 3.025 1.00 0.00 O ATOM 0 H SER A 12 -5.650 4.677 1.891 1.00 0.00 H new ATOM 0 HA SER A 12 -4.684 5.971 4.444 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.680 6.269 1.567 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.084 7.159 2.954 1.00 0.00 H new ATOM 0 HG SER A 12 -1.874 5.170 2.602 1.00 0.00 H new ATOM 204 N ALA A 13 -6.306 7.026 1.775 1.00 0.00 N ATOM 205 CA ALA A 13 -7.288 7.968 1.126 1.00 0.00 C ATOM 206 C ALA A 13 -6.547 8.844 0.114 1.00 0.00 C ATOM 207 O ALA A 13 -7.059 9.146 -0.946 1.00 0.00 O ATOM 208 CB ALA A 13 -7.978 8.926 2.140 1.00 0.00 C ATOM 0 H ALA A 13 -5.987 6.298 1.136 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.053 7.346 0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.672 9.578 1.610 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.523 8.341 2.881 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.222 9.531 2.641 1.00 0.00 H new ATOM 214 N ASP A 14 -5.350 9.221 0.494 1.00 0.00 N ATOM 215 CA ASP A 14 -4.479 10.084 -0.364 1.00 0.00 C ATOM 216 C ASP A 14 -3.131 9.413 -0.674 1.00 0.00 C ATOM 217 O ASP A 14 -2.893 8.284 -0.288 1.00 0.00 O ATOM 218 CB ASP A 14 -4.280 11.411 0.388 1.00 0.00 C ATOM 219 CG ASP A 14 -5.668 11.998 0.717 1.00 0.00 C ATOM 220 OD1 ASP A 14 -6.332 12.399 -0.227 1.00 0.00 O ATOM 221 OD2 ASP A 14 -5.990 12.003 1.894 1.00 0.00 O ATOM 0 H ASP A 14 -4.930 8.959 1.386 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.955 10.253 -1.330 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.711 11.246 1.303 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.708 12.110 -0.222 1.00 0.00 H new ATOM 226 N SER A 15 -2.292 10.145 -1.366 1.00 0.00 N ATOM 227 CA SER A 15 -0.926 9.655 -1.763 1.00 0.00 C ATOM 228 C SER A 15 0.101 10.572 -1.025 1.00 0.00 C ATOM 229 O SER A 15 -0.286 11.642 -0.596 1.00 0.00 O ATOM 230 CB SER A 15 -0.809 9.803 -3.289 1.00 0.00 C ATOM 231 OG SER A 15 -0.006 8.717 -3.724 1.00 0.00 O ATOM 0 H SER A 15 -2.501 11.092 -1.683 1.00 0.00 H new ATOM 0 HA SER A 15 -0.746 8.613 -1.498 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.791 9.776 -3.761 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.354 10.757 -3.555 1.00 0.00 H new ATOM 0 HG SER A 15 0.102 8.759 -4.697 1.00 0.00 H new ATOM 237 N SER A 16 1.364 10.238 -0.847 1.00 0.00 N ATOM 238 CA SER A 16 2.001 8.963 -1.310 1.00 0.00 C ATOM 239 C SER A 16 2.363 8.137 -0.065 1.00 0.00 C ATOM 240 O SER A 16 3.403 7.510 0.041 1.00 0.00 O ATOM 241 CB SER A 16 3.271 9.310 -2.128 1.00 0.00 C ATOM 242 OG SER A 16 2.801 10.012 -3.270 1.00 0.00 O ATOM 0 H SER A 16 2.021 10.850 -0.362 1.00 0.00 H new ATOM 0 HA SER A 16 1.326 8.387 -1.943 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.959 9.923 -1.545 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.812 8.409 -2.416 1.00 0.00 H new ATOM 0 HG SER A 16 1.910 9.683 -3.512 1.00 0.00 H new ATOM 248 N ASN A 17 1.444 8.162 0.865 1.00 0.00 N ATOM 249 CA ASN A 17 1.621 7.411 2.145 1.00 0.00 C ATOM 250 C ASN A 17 1.453 5.950 1.716 1.00 0.00 C ATOM 251 O ASN A 17 2.166 5.063 2.137 1.00 0.00 O ATOM 252 CB ASN A 17 0.521 7.841 3.138 1.00 0.00 C ATOM 253 CG ASN A 17 0.557 9.368 3.315 1.00 0.00 C ATOM 254 OD1 ASN A 17 0.239 10.117 2.414 1.00 0.00 O ATOM 255 ND2 ASN A 17 0.942 9.865 4.458 1.00 0.00 N ATOM 0 H ASN A 17 0.567 8.677 0.791 1.00 0.00 H new ATOM 0 HA ASN A 17 2.574 7.586 2.644 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.457 7.530 2.771 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.672 7.349 4.099 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.974 10.876 4.590 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.211 9.243 5.220 1.00 0.00 H new ATOM 262 N LEU A 18 0.480 5.765 0.862 1.00 0.00 N ATOM 263 CA LEU A 18 0.161 4.419 0.315 1.00 0.00 C ATOM 264 C LEU A 18 1.420 3.859 -0.361 1.00 0.00 C ATOM 265 O LEU A 18 1.815 2.748 -0.071 1.00 0.00 O ATOM 266 CB LEU A 18 -0.984 4.596 -0.684 1.00 0.00 C ATOM 267 CG LEU A 18 -1.351 3.263 -1.366 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.040 2.315 -0.358 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.284 3.597 -2.540 1.00 0.00 C ATOM 0 H LEU A 18 -0.120 6.513 0.514 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.145 3.718 1.091 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.858 4.995 -0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.698 5.326 -1.441 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.460 2.750 -1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.293 1.378 -0.854 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.364 2.114 0.473 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.949 2.783 0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.569 2.678 -3.052 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.178 4.095 -2.164 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.768 4.256 -3.238 1.00 0.00 H new ATOM 281 N LYS A 19 1.998 4.645 -1.244 1.00 0.00 N ATOM 282 CA LYS A 19 3.241 4.228 -1.977 1.00 0.00 C ATOM 283 C LYS A 19 4.212 3.616 -0.952 1.00 0.00 C ATOM 284 O LYS A 19 4.621 2.475 -1.067 1.00 0.00 O ATOM 285 CB LYS A 19 3.850 5.482 -2.653 1.00 0.00 C ATOM 286 CG LYS A 19 5.097 5.127 -3.506 1.00 0.00 C ATOM 287 CD LYS A 19 4.696 4.272 -4.734 1.00 0.00 C ATOM 288 CE LYS A 19 5.926 4.052 -5.633 1.00 0.00 C ATOM 289 NZ LYS A 19 6.956 3.250 -4.917 1.00 0.00 N ATOM 0 H LYS A 19 1.655 5.573 -1.491 1.00 0.00 H new ATOM 0 HA LYS A 19 3.030 3.487 -2.748 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.099 5.955 -3.286 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.127 6.209 -1.889 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.589 6.041 -3.838 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.817 4.581 -2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.296 3.312 -4.407 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.907 4.772 -5.296 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.629 3.540 -6.548 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.345 5.014 -5.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.467 2.653 -5.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.627 3.889 -4.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.494 2.647 -4.207 1.00 0.00 H new ATOM 303 N THR A 20 4.542 4.426 0.027 1.00 0.00 N ATOM 304 CA THR A 20 5.468 4.005 1.123 1.00 0.00 C ATOM 305 C THR A 20 5.020 2.633 1.667 1.00 0.00 C ATOM 306 O THR A 20 5.801 1.700 1.664 1.00 0.00 O ATOM 307 CB THR A 20 5.423 5.095 2.213 1.00 0.00 C ATOM 308 OG1 THR A 20 5.840 6.269 1.525 1.00 0.00 O ATOM 309 CG2 THR A 20 6.505 4.867 3.282 1.00 0.00 C ATOM 0 H THR A 20 4.199 5.383 0.112 1.00 0.00 H new ATOM 0 HA THR A 20 6.492 3.897 0.767 1.00 0.00 H new ATOM 0 HB THR A 20 4.442 5.124 2.687 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.842 7.028 2.145 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.445 5.653 4.034 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.349 3.898 3.756 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.489 4.888 2.814 1.00 0.00 H new ATOM 317 N HIS A 21 3.783 2.553 2.115 1.00 0.00 N ATOM 318 CA HIS A 21 3.249 1.261 2.657 1.00 0.00 C ATOM 319 C HIS A 21 3.638 0.100 1.714 1.00 0.00 C ATOM 320 O HIS A 21 4.430 -0.736 2.092 1.00 0.00 O ATOM 321 CB HIS A 21 1.700 1.377 2.785 1.00 0.00 C ATOM 322 CG HIS A 21 1.117 -0.011 3.045 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.164 -0.660 4.162 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.454 -0.856 2.176 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.587 -1.811 4.016 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.134 -1.969 2.797 1.00 0.00 N ATOM 0 H HIS A 21 3.122 3.330 2.127 1.00 0.00 H new ATOM 0 HA HIS A 21 3.675 1.057 3.639 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.439 2.053 3.599 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.277 1.798 1.873 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.589 -0.319 5.024 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.232 -0.635 1.142 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.492 -2.547 4.800 1.00 0.00 H new ATOM 334 N ILE A 22 3.071 0.108 0.533 1.00 0.00 N ATOM 335 CA ILE A 22 3.330 -0.934 -0.513 1.00 0.00 C ATOM 336 C ILE A 22 4.803 -1.392 -0.548 1.00 0.00 C ATOM 337 O ILE A 22 5.098 -2.558 -0.394 1.00 0.00 O ATOM 338 CB ILE A 22 2.914 -0.351 -1.910 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.401 0.058 -1.951 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.224 -1.377 -3.034 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.450 -1.138 -1.762 1.00 0.00 C ATOM 0 H ILE A 22 2.410 0.826 0.238 1.00 0.00 H new ATOM 0 HA ILE A 22 2.738 -1.816 -0.267 1.00 0.00 H new ATOM 0 HB ILE A 22 3.501 0.553 -2.074 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.208 0.795 -1.172 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.186 0.539 -2.905 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.931 -0.961 -3.998 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.292 -1.595 -3.043 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.667 -2.296 -2.851 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.583 -0.791 -1.800 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.618 -1.865 -2.556 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.641 -1.605 -0.796 1.00 0.00 H new ATOM 353 N LYS A 23 5.680 -0.444 -0.747 1.00 0.00 N ATOM 354 CA LYS A 23 7.151 -0.732 -0.812 1.00 0.00 C ATOM 355 C LYS A 23 7.762 -1.404 0.430 1.00 0.00 C ATOM 356 O LYS A 23 8.591 -2.281 0.287 1.00 0.00 O ATOM 357 CB LYS A 23 7.889 0.602 -1.090 1.00 0.00 C ATOM 358 CG LYS A 23 7.419 1.224 -2.440 1.00 0.00 C ATOM 359 CD LYS A 23 7.893 0.400 -3.666 1.00 0.00 C ATOM 360 CE LYS A 23 9.410 0.566 -3.868 1.00 0.00 C ATOM 361 NZ LYS A 23 9.836 -0.151 -5.105 1.00 0.00 N ATOM 0 H LYS A 23 5.438 0.539 -0.870 1.00 0.00 H new ATOM 0 HA LYS A 23 7.278 -1.464 -1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.701 1.303 -0.277 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.965 0.428 -1.119 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.331 1.289 -2.448 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.800 2.242 -2.520 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.652 -0.653 -3.520 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.362 0.728 -4.560 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.662 1.624 -3.944 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.946 0.172 -3.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.861 -0.036 -5.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.610 -1.162 -5.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.335 0.245 -5.926 1.00 0.00 H new ATOM 375 N THR A 24 7.353 -0.993 1.602 1.00 0.00 N ATOM 376 CA THR A 24 7.919 -1.604 2.856 1.00 0.00 C ATOM 377 C THR A 24 7.211 -2.852 3.396 1.00 0.00 C ATOM 378 O THR A 24 7.845 -3.714 3.974 1.00 0.00 O ATOM 379 CB THR A 24 7.934 -0.519 3.952 1.00 0.00 C ATOM 380 OG1 THR A 24 6.589 -0.069 4.070 1.00 0.00 O ATOM 381 CG2 THR A 24 8.730 0.724 3.496 1.00 0.00 C ATOM 0 H THR A 24 6.655 -0.264 1.752 1.00 0.00 H new ATOM 0 HA THR A 24 8.912 -1.958 2.580 1.00 0.00 H new ATOM 0 HB THR A 24 8.368 -0.931 4.863 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.536 0.626 4.759 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.723 1.472 4.289 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.758 0.437 3.277 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.271 1.141 2.600 1.00 0.00 H new ATOM 389 N LYS A 25 5.928 -2.913 3.193 1.00 0.00 N ATOM 390 CA LYS A 25 5.108 -4.070 3.665 1.00 0.00 C ATOM 391 C LYS A 25 4.980 -5.132 2.569 1.00 0.00 C ATOM 392 O LYS A 25 4.759 -6.289 2.873 1.00 0.00 O ATOM 393 CB LYS A 25 3.707 -3.552 4.066 1.00 0.00 C ATOM 394 CG LYS A 25 3.801 -2.630 5.306 1.00 0.00 C ATOM 395 CD LYS A 25 4.189 -3.456 6.557 1.00 0.00 C ATOM 396 CE LYS A 25 4.178 -2.549 7.793 1.00 0.00 C ATOM 397 NZ LYS A 25 4.495 -3.351 9.008 1.00 0.00 N ATOM 0 H LYS A 25 5.395 -2.192 2.707 1.00 0.00 H new ATOM 0 HA LYS A 25 5.598 -4.532 4.523 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.263 -3.006 3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.050 -4.394 4.282 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.541 -1.849 5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.846 -2.132 5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.490 -4.281 6.692 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.178 -3.895 6.424 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.907 -1.748 7.674 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.201 -2.078 7.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.487 -2.733 9.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.784 -4.101 9.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.437 -3.781 8.905 1.00 0.00 H new ATOM 411 N HIS A 26 5.117 -4.714 1.334 1.00 0.00 N ATOM 412 CA HIS A 26 5.010 -5.674 0.185 1.00 0.00 C ATOM 413 C HIS A 26 6.228 -5.582 -0.756 1.00 0.00 C ATOM 414 O HIS A 26 6.117 -5.821 -1.942 1.00 0.00 O ATOM 415 CB HIS A 26 3.714 -5.363 -0.585 1.00 0.00 C ATOM 416 CG HIS A 26 2.528 -5.393 0.383 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.179 -6.396 1.125 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.602 -4.413 0.671 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.128 -6.086 1.819 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.743 -4.862 1.560 1.00 0.00 N ATOM 0 H HIS A 26 5.299 -3.746 1.069 1.00 0.00 H new ATOM 0 HA HIS A 26 4.988 -6.692 0.575 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.786 -4.384 -1.059 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.567 -6.093 -1.381 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.585 -3.426 0.233 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.637 -6.748 2.516 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.052 -4.364 1.961 1.00 0.00 H new ATOM 428 N SER A 27 7.347 -5.226 -0.178 1.00 0.00 N ATOM 429 CA SER A 27 8.663 -5.084 -0.893 1.00 0.00 C ATOM 430 C SER A 27 8.908 -6.048 -2.079 1.00 0.00 C ATOM 431 O SER A 27 9.509 -5.668 -3.065 1.00 0.00 O ATOM 432 CB SER A 27 9.787 -5.265 0.144 1.00 0.00 C ATOM 433 OG SER A 27 10.993 -5.027 -0.571 1.00 0.00 O ATOM 0 H SER A 27 7.407 -5.015 0.818 1.00 0.00 H new ATOM 0 HA SER A 27 8.647 -4.093 -1.347 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.675 -4.565 0.972 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.773 -6.268 0.570 1.00 0.00 H new ATOM 0 HG SER A 27 11.757 -5.125 0.035 1.00 0.00 H new