USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 175 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 8 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 1 GLY N :NH3+ -140:sc= 0.00564 (180deg=0) USER MOD Set 2.2: A 3 TYR OH : rot 180:sc= 0.00651 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 15 THR OG1 : rot -27:sc= 0.306 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.581 9.403 4.856 1.00 0.00 N ATOM 2 CA GLY A 1 8.795 8.208 4.600 1.00 0.00 C ATOM 3 C GLY A 1 8.882 7.797 3.129 1.00 0.00 C ATOM 4 O GLY A 1 9.971 7.727 2.564 1.00 0.00 O ATOM 0 H1 GLY A 1 10.069 9.309 5.770 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.284 9.525 4.099 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.954 10.232 4.882 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.151 7.393 5.230 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.754 8.389 4.870 1.00 0.00 H new ATOM 8 N ALA A 2 7.718 7.538 2.550 1.00 0.00 N ATOM 9 CA ALA A 2 7.648 7.138 1.156 1.00 0.00 C ATOM 10 C ALA A 2 6.216 7.316 0.649 1.00 0.00 C ATOM 11 O ALA A 2 5.993 7.948 -0.382 1.00 0.00 O ATOM 12 CB ALA A 2 8.143 5.697 1.014 1.00 0.00 C ATOM 0 H ALA A 2 6.816 7.598 3.022 1.00 0.00 H new ATOM 0 HA ALA A 2 8.294 7.767 0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 2 8.091 5.396 -0.032 1.00 0.00 H new ATOM 0 HB2 ALA A 2 9.175 5.631 1.360 1.00 0.00 H new ATOM 0 HB3 ALA A 2 7.517 5.036 1.613 1.00 0.00 H new ATOM 18 N TYR A 3 5.282 6.747 1.398 1.00 0.00 N ATOM 19 CA TYR A 3 3.877 6.835 1.037 1.00 0.00 C ATOM 20 C TYR A 3 3.653 6.392 -0.409 1.00 0.00 C ATOM 21 O TYR A 3 3.746 7.200 -1.332 1.00 0.00 O ATOM 22 CB TYR A 3 3.500 8.311 1.170 1.00 0.00 C ATOM 23 CG TYR A 3 4.398 9.100 2.126 1.00 0.00 C ATOM 24 CD1 TYR A 3 4.380 8.819 3.477 1.00 0.00 C ATOM 25 CD2 TYR A 3 5.223 10.092 1.638 1.00 0.00 C ATOM 26 CE1 TYR A 3 5.225 9.561 4.377 1.00 0.00 C ATOM 27 CE2 TYR A 3 6.068 10.833 2.538 1.00 0.00 C ATOM 28 CZ TYR A 3 6.027 10.532 3.863 1.00 0.00 C ATOM 29 OH TYR A 3 6.824 11.232 4.713 1.00 0.00 O ATOM 0 H TYR A 3 5.471 6.224 2.253 1.00 0.00 H new ATOM 0 HA TYR A 3 3.275 6.190 1.677 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.539 8.775 0.185 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.469 8.382 1.515 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.733 8.043 3.859 1.00 0.00 H new ATOM 0 HD2 TYR A 3 5.235 10.313 0.581 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.222 9.351 5.436 1.00 0.00 H new ATOM 0 HE2 TYR A 3 6.720 11.611 2.169 1.00 0.00 H new ATOM 0 HH TYR A 3 7.342 11.892 4.207 1.00 0.00 H new ATOM 39 N THR A 4 3.365 5.108 -0.564 1.00 0.00 N ATOM 40 CA THR A 4 3.127 4.547 -1.883 1.00 0.00 C ATOM 41 C THR A 4 1.655 4.158 -2.040 1.00 0.00 C ATOM 42 O THR A 4 1.059 3.589 -1.126 1.00 0.00 O ATOM 43 CB THR A 4 4.091 3.374 -2.079 1.00 0.00 C ATOM 44 OG1 THR A 4 5.363 3.908 -1.725 1.00 0.00 O ATOM 45 CG2 THR A 4 4.245 2.984 -3.549 1.00 0.00 C ATOM 0 H THR A 4 3.291 4.440 0.203 1.00 0.00 H new ATOM 0 HA THR A 4 3.321 5.280 -2.666 1.00 0.00 H new ATOM 0 HB THR A 4 3.737 2.514 -1.511 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.048 3.214 -1.822 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.939 2.148 -3.633 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.275 2.692 -3.952 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.631 3.834 -4.112 1.00 0.00 H new ATOM 53 N GLY A 5 1.113 4.480 -3.204 1.00 0.00 N ATOM 54 CA GLY A 5 -0.277 4.172 -3.493 1.00 0.00 C ATOM 55 C GLY A 5 -1.215 5.151 -2.784 1.00 0.00 C ATOM 56 O GLY A 5 -1.625 6.154 -3.364 1.00 0.00 O ATOM 0 H GLY A 5 1.611 4.951 -3.959 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.447 4.215 -4.569 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.501 3.154 -3.175 1.00 0.00 H new ATOM 60 N LEU A 6 -1.527 4.824 -1.538 1.00 0.00 N ATOM 61 CA LEU A 6 -2.409 5.661 -0.743 1.00 0.00 C ATOM 62 C LEU A 6 -3.670 5.977 -1.550 1.00 0.00 C ATOM 63 O LEU A 6 -4.068 7.135 -1.659 1.00 0.00 O ATOM 64 CB LEU A 6 -1.666 6.906 -0.252 1.00 0.00 C ATOM 65 CG LEU A 6 -2.062 7.419 1.134 1.00 0.00 C ATOM 66 CD1 LEU A 6 -1.145 8.560 1.578 1.00 0.00 C ATOM 67 CD2 LEU A 6 -3.538 7.822 1.170 1.00 0.00 C ATOM 0 H LEU A 6 -1.184 3.991 -1.060 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.729 5.132 0.155 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.598 6.689 -0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.824 7.708 -0.973 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.934 6.606 1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.448 8.907 2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.115 8.205 1.618 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.218 9.383 0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.792 8.183 2.167 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.717 8.612 0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.157 6.958 0.928 1.00 0.00 H new ATOM 79 N PRO A 7 -4.279 4.897 -2.108 1.00 0.00 N ATOM 80 CA PRO A 7 -5.488 5.046 -2.902 1.00 0.00 C ATOM 81 C PRO A 7 -6.701 5.312 -2.008 1.00 0.00 C ATOM 82 O PRO A 7 -7.712 5.839 -2.470 1.00 0.00 O ATOM 83 CB PRO A 7 -5.604 3.752 -3.691 1.00 0.00 C ATOM 84 CG PRO A 7 -4.723 2.745 -2.970 1.00 0.00 C ATOM 85 CD PRO A 7 -3.837 3.510 -2.000 1.00 0.00 C ATOM 0 HA PRO A 7 -5.447 5.903 -3.574 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.638 3.409 -3.730 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.276 3.892 -4.721 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.334 2.017 -2.436 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.116 2.189 -3.684 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.950 3.137 -0.982 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.784 3.409 -2.262 1.00 0.00 H new ATOM 93 N ASN A 8 -6.560 4.936 -0.747 1.00 0.00 N ATOM 94 CA ASN A 8 -7.631 5.127 0.216 1.00 0.00 C ATOM 95 C ASN A 8 -7.101 4.853 1.625 1.00 0.00 C ATOM 96 O ASN A 8 -7.341 5.634 2.545 1.00 0.00 O ATOM 97 CB ASN A 8 -8.789 4.163 -0.050 1.00 0.00 C ATOM 98 CG ASN A 8 -9.863 4.285 1.033 1.00 0.00 C ATOM 99 OD1 ASN A 8 -10.006 3.439 1.901 1.00 0.00 O ATOM 100 ND2 ASN A 8 -10.609 5.381 0.934 1.00 0.00 N ATOM 0 H ASN A 8 -5.719 4.499 -0.369 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.987 6.153 0.124 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.226 4.374 -1.026 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.415 3.140 -0.083 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.354 5.554 1.609 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.437 6.049 0.183 1.00 0.00 H new ATOM 107 N LYS A 9 -6.391 3.742 1.750 1.00 0.00 N ATOM 108 CA LYS A 9 -5.826 3.354 3.031 1.00 0.00 C ATOM 109 C LYS A 9 -4.837 2.206 2.820 1.00 0.00 C ATOM 110 O LYS A 9 -5.065 1.330 1.987 1.00 0.00 O ATOM 111 CB LYS A 9 -6.937 3.034 4.032 1.00 0.00 C ATOM 112 CG LYS A 9 -7.021 1.529 4.295 1.00 0.00 C ATOM 113 CD LYS A 9 -7.768 0.817 3.165 1.00 0.00 C ATOM 114 CE LYS A 9 -9.251 0.658 3.504 1.00 0.00 C ATOM 115 NZ LYS A 9 -9.999 0.148 2.332 1.00 0.00 N ATOM 0 H LYS A 9 -6.194 3.097 0.984 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.266 4.181 3.467 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.751 3.561 4.968 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.892 3.394 3.648 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.017 1.116 4.389 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.530 1.349 5.242 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.661 1.384 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.324 -0.163 2.991 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.367 -0.028 4.343 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.663 1.617 3.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.004 0.046 2.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.903 0.817 1.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.616 -0.777 2.051 1.00 0.00 H new ATOM 128 N LYS A 10 -3.760 2.246 3.591 1.00 0.00 N ATOM 129 CA LYS A 10 -2.736 1.219 3.500 1.00 0.00 C ATOM 130 C LYS A 10 -3.340 -0.043 2.882 1.00 0.00 C ATOM 131 O LYS A 10 -3.981 -0.831 3.574 1.00 0.00 O ATOM 132 CB LYS A 10 -2.088 0.986 4.866 1.00 0.00 C ATOM 133 CG LYS A 10 -3.135 0.599 5.910 1.00 0.00 C ATOM 134 CD LYS A 10 -2.835 -0.778 6.505 1.00 0.00 C ATOM 135 CE LYS A 10 -3.902 -1.179 7.527 1.00 0.00 C ATOM 136 NZ LYS A 10 -3.591 -2.505 8.107 1.00 0.00 N ATOM 0 H LYS A 10 -3.574 2.973 4.281 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.929 1.542 2.842 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.339 0.198 4.788 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.568 1.889 5.185 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.155 1.345 6.704 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.124 0.594 5.453 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.792 -1.521 5.708 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.855 -0.766 6.983 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.954 -0.432 8.319 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.881 -1.205 7.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.324 -2.762 8.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.564 -3.217 7.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.666 -2.468 8.581 1.00 0.00 H new ATOM 149 N PRO A 11 -3.106 -0.200 1.551 1.00 0.00 N ATOM 150 CA PRO A 11 -3.620 -1.354 0.832 1.00 0.00 C ATOM 151 C PRO A 11 -2.807 -2.609 1.158 1.00 0.00 C ATOM 152 O PRO A 11 -3.298 -3.513 1.832 1.00 0.00 O ATOM 153 CB PRO A 11 -3.549 -0.966 -0.636 1.00 0.00 C ATOM 154 CG PRO A 11 -2.574 0.198 -0.713 1.00 0.00 C ATOM 155 CD PRO A 11 -2.350 0.712 0.699 1.00 0.00 C ATOM 0 HA PRO A 11 -4.642 -1.605 1.115 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.207 -1.803 -1.245 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.531 -0.679 -1.012 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.631 -0.122 -1.157 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.973 0.989 -1.348 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.291 0.709 0.958 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.702 1.738 0.807 1.00 0.00 H new ATOM 163 N ASN A 12 -1.578 -2.624 0.664 1.00 0.00 N ATOM 164 CA ASN A 12 -0.693 -3.754 0.894 1.00 0.00 C ATOM 165 C ASN A 12 0.435 -3.329 1.838 1.00 0.00 C ATOM 166 O ASN A 12 0.973 -4.151 2.577 1.00 0.00 O ATOM 167 CB ASN A 12 -0.059 -4.233 -0.413 1.00 0.00 C ATOM 168 CG ASN A 12 0.735 -5.522 -0.197 1.00 0.00 C ATOM 169 OD1 ASN A 12 0.209 -6.622 -0.246 1.00 0.00 O ATOM 170 ND2 ASN A 12 2.028 -5.327 0.043 1.00 0.00 N ATOM 0 H ASN A 12 -1.174 -1.872 0.106 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.284 -4.562 1.325 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.836 -4.401 -1.158 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.599 -3.458 -0.808 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.644 -6.125 0.200 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.404 -4.379 0.070 1.00 0.00 H new ATOM 177 N VAL A 13 0.758 -2.044 1.782 1.00 0.00 N ATOM 178 CA VAL A 13 1.811 -1.500 2.622 1.00 0.00 C ATOM 179 C VAL A 13 1.450 -1.720 4.092 1.00 0.00 C ATOM 180 O VAL A 13 0.293 -1.982 4.418 1.00 0.00 O ATOM 181 CB VAL A 13 2.046 -0.028 2.278 1.00 0.00 C ATOM 182 CG1 VAL A 13 2.118 0.177 0.763 1.00 0.00 C ATOM 183 CG2 VAL A 13 0.968 0.860 2.901 1.00 0.00 C ATOM 0 H VAL A 13 0.309 -1.365 1.168 1.00 0.00 H new ATOM 0 HA VAL A 13 2.752 -2.018 2.438 1.00 0.00 H new ATOM 0 HB VAL A 13 3.007 0.265 2.701 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.286 1.232 0.546 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.939 -0.412 0.355 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.181 -0.143 0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.159 1.901 2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.010 0.565 2.522 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.986 0.748 3.985 1.00 0.00 H new ATOM 193 N PRO A 14 2.489 -1.605 4.962 1.00 0.00 N ATOM 194 CA PRO A 14 2.292 -1.789 6.390 1.00 0.00 C ATOM 195 C PRO A 14 1.593 -0.575 7.008 1.00 0.00 C ATOM 196 O PRO A 14 0.570 -0.717 7.675 1.00 0.00 O ATOM 197 CB PRO A 14 3.685 -2.022 6.952 1.00 0.00 C ATOM 198 CG PRO A 14 4.650 -1.501 5.901 1.00 0.00 C ATOM 199 CD PRO A 14 3.872 -1.297 4.612 1.00 0.00 C ATOM 0 HA PRO A 14 1.638 -2.630 6.620 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.817 -1.497 7.898 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.855 -3.081 7.148 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.100 -0.563 6.228 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.465 -2.209 5.747 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.970 -0.274 4.248 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.236 -1.953 3.821 1.00 0.00 H new ATOM 207 N THR A 15 2.174 0.590 6.764 1.00 0.00 N ATOM 208 CA THR A 15 1.621 1.827 7.287 1.00 0.00 C ATOM 209 C THR A 15 2.031 3.010 6.408 1.00 0.00 C ATOM 210 O THR A 15 3.033 3.671 6.677 1.00 0.00 O ATOM 211 CB THR A 15 2.072 1.968 8.744 1.00 0.00 C ATOM 212 OG1 THR A 15 1.506 0.833 9.393 1.00 0.00 O ATOM 213 CG2 THR A 15 1.423 3.162 9.445 1.00 0.00 C ATOM 0 H THR A 15 3.023 0.703 6.210 1.00 0.00 H new ATOM 0 HA THR A 15 0.531 1.811 7.268 1.00 0.00 H new ATOM 0 HB THR A 15 3.156 2.073 8.780 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.695 0.555 8.918 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.777 3.216 10.475 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.689 4.080 8.921 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.340 3.042 9.440 1.00 0.00 H new ATOM 221 N ILE A 16 1.235 3.240 5.374 1.00 0.00 N ATOM 222 CA ILE A 16 1.502 4.331 4.453 1.00 0.00 C ATOM 223 C ILE A 16 3.002 4.385 4.153 1.00 0.00 C ATOM 224 O ILE A 16 3.588 5.464 4.097 1.00 0.00 O ATOM 225 CB ILE A 16 0.936 5.643 4.998 1.00 0.00 C ATOM 226 CG1 ILE A 16 -0.366 5.403 5.765 1.00 0.00 C ATOM 227 CG2 ILE A 16 0.760 6.672 3.879 1.00 0.00 C ATOM 228 CD1 ILE A 16 -1.511 5.064 4.809 1.00 0.00 C ATOM 0 H ILE A 16 0.405 2.689 5.154 1.00 0.00 H new ATOM 0 HA ILE A 16 0.993 4.161 3.504 1.00 0.00 H new ATOM 0 HB ILE A 16 1.655 6.056 5.705 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.228 4.589 6.476 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.621 6.291 6.343 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.356 7.595 4.294 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.726 6.874 3.416 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.073 6.280 3.129 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.425 4.898 5.380 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.662 5.891 4.115 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.263 4.161 4.250 1.00 0.00 H new ATOM 240 N ARG A 17 3.579 3.207 3.970 1.00 0.00 N ATOM 241 CA ARG A 17 4.998 3.107 3.678 1.00 0.00 C ATOM 242 C ARG A 17 5.785 4.122 4.509 1.00 0.00 C ATOM 243 O ARG A 17 6.386 5.045 3.961 1.00 0.00 O ATOM 244 CB ARG A 17 5.275 3.350 2.192 1.00 0.00 C ATOM 245 CG ARG A 17 5.314 2.031 1.419 1.00 0.00 C ATOM 246 CD ARG A 17 6.755 1.619 1.111 1.00 0.00 C ATOM 247 NE ARG A 17 6.771 0.315 0.411 1.00 0.00 N ATOM 248 CZ ARG A 17 7.887 -0.273 -0.068 1.00 0.00 C ATOM 249 NH1 ARG A 17 9.090 0.321 0.074 1.00 0.00 N ATOM 250 NH2 ARG A 17 7.784 -1.439 -0.678 1.00 0.00 N ATOM 0 H ARG A 17 3.089 2.314 4.018 1.00 0.00 H new ATOM 0 HA ARG A 17 5.317 2.097 3.935 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.503 3.997 1.776 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.225 3.872 2.076 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.825 1.250 2.001 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.755 2.133 0.489 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.235 2.378 0.493 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.328 1.552 2.036 1.00 0.00 H new ATOM 0 HE ARG A 17 5.883 -0.170 0.283 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.161 1.222 0.547 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.928 -0.131 -0.291 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.871 -1.882 -0.781 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.618 -1.897 -1.046 1.00 0.00 H new ATOM 263 N THR A 18 5.753 3.918 5.818 1.00 0.00 N ATOM 264 CA THR A 18 6.456 4.806 6.730 1.00 0.00 C ATOM 265 C THR A 18 7.097 4.005 7.864 1.00 0.00 C ATOM 266 O THR A 18 8.189 4.335 8.323 1.00 0.00 O ATOM 267 CB THR A 18 5.463 5.863 7.219 1.00 0.00 C ATOM 268 OG1 THR A 18 6.290 6.896 7.748 1.00 0.00 O ATOM 269 CG2 THR A 18 4.645 5.387 8.420 1.00 0.00 C ATOM 0 H THR A 18 5.252 3.152 6.269 1.00 0.00 H new ATOM 0 HA THR A 18 7.278 5.318 6.230 1.00 0.00 H new ATOM 0 HB THR A 18 4.789 6.132 6.406 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.728 7.624 8.086 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.957 6.175 8.727 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.079 4.497 8.145 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.316 5.150 9.246 1.00 0.00 H new ATOM 277 N ALA A 19 6.391 2.965 8.285 1.00 0.00 N ATOM 278 CA ALA A 19 6.878 2.114 9.357 1.00 0.00 C ATOM 279 C ALA A 19 8.054 1.280 8.846 1.00 0.00 C ATOM 280 O ALA A 19 9.138 1.306 9.428 1.00 0.00 O ATOM 281 CB ALA A 19 5.732 1.246 9.880 1.00 0.00 C ATOM 0 H ALA A 19 5.485 2.693 7.903 1.00 0.00 H new ATOM 0 HA ALA A 19 7.238 2.716 10.191 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.097 0.607 10.684 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.934 1.886 10.258 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.347 0.626 9.071 1.00 0.00 H new ATOM 287 N LYS A 20 7.801 0.559 7.764 1.00 0.00 N ATOM 288 CA LYS A 20 8.826 -0.281 7.169 1.00 0.00 C ATOM 289 C LYS A 20 9.050 0.147 5.717 1.00 0.00 C ATOM 290 O LYS A 20 8.544 -0.489 4.794 1.00 0.00 O ATOM 291 CB LYS A 20 8.465 -1.760 7.325 1.00 0.00 C ATOM 292 CG LYS A 20 8.727 -2.241 8.754 1.00 0.00 C ATOM 293 CD LYS A 20 8.146 -3.638 8.978 1.00 0.00 C ATOM 294 CE LYS A 20 8.533 -4.178 10.356 1.00 0.00 C ATOM 295 NZ LYS A 20 7.906 -5.498 10.590 1.00 0.00 N ATOM 0 H LYS A 20 6.901 0.539 7.284 1.00 0.00 H new ATOM 0 HA LYS A 20 9.774 -0.152 7.691 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.415 -1.910 7.074 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.049 -2.356 6.624 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.800 -2.255 8.946 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.285 -1.542 9.464 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.060 -3.603 8.889 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.507 -4.315 8.204 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.617 -4.266 10.427 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.218 -3.477 11.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.179 -5.850 11.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.871 -5.404 10.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.227 -6.168 9.862 1.00 0.00 H new ATOM 308 N VAL A 21 9.809 1.222 5.561 1.00 0.00 N ATOM 309 CA VAL A 21 10.105 1.742 4.237 1.00 0.00 C ATOM 310 C VAL A 21 10.975 0.735 3.481 1.00 0.00 C ATOM 311 O VAL A 21 10.871 0.611 2.261 1.00 0.00 O ATOM 312 CB VAL A 21 10.753 3.124 4.350 1.00 0.00 C ATOM 313 CG1 VAL A 21 11.318 3.576 3.003 1.00 0.00 C ATOM 314 CG2 VAL A 21 9.761 4.149 4.903 1.00 0.00 C ATOM 0 H VAL A 21 10.228 1.747 6.329 1.00 0.00 H new ATOM 0 HA VAL A 21 9.187 1.874 3.665 1.00 0.00 H new ATOM 0 HB VAL A 21 11.584 3.050 5.052 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.773 4.561 3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.071 2.863 2.667 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.513 3.626 2.269 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.246 5.123 4.974 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.901 4.219 4.237 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.429 3.836 5.893 1.00 0.00 H new ATOM 324 N GLN A 22 11.813 0.041 4.236 1.00 0.00 N ATOM 325 CA GLN A 22 12.700 -0.952 3.653 1.00 0.00 C ATOM 326 C GLN A 22 11.888 -2.097 3.045 1.00 0.00 C ATOM 327 O GLN A 22 12.374 -2.810 2.168 1.00 0.00 O ATOM 328 CB GLN A 22 13.695 -1.475 4.690 1.00 0.00 C ATOM 329 CG GLN A 22 13.026 -2.472 5.638 1.00 0.00 C ATOM 330 CD GLN A 22 13.895 -2.726 6.871 1.00 0.00 C ATOM 331 OE1 GLN A 22 13.619 -2.260 7.964 1.00 0.00 O ATOM 332 NE2 GLN A 22 14.959 -3.490 6.636 1.00 0.00 N ATOM 0 H GLN A 22 11.897 0.146 5.247 1.00 0.00 H new ATOM 0 HA GLN A 22 13.273 -0.476 2.857 1.00 0.00 H new ATOM 0 HB2 GLN A 22 14.534 -1.954 4.185 1.00 0.00 H new ATOM 0 HB3 GLN A 22 14.102 -0.641 5.262 1.00 0.00 H new ATOM 0 HG2 GLN A 22 12.054 -2.089 5.947 1.00 0.00 H new ATOM 0 HG3 GLN A 22 12.847 -3.412 5.115 1.00 0.00 H new ATOM 0 HE21 GLN A 22 15.132 -3.848 5.697 1.00 0.00 H new ATOM 0 HE22 GLN A 22 15.601 -3.717 7.395 1.00 0.00 H new TER 341 GLN A 22