USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 167 hydrogens (2 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 18 LYS NZ :NH3+ -156:sc= -0.0565 (180deg=-0.501) USER MOD Single : A 22 GLN : amide:sc= -7.66! C(o=-7.7!,f=-4.3!) USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= -0.057 (180deg=-0.496) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.182 -1.924 -0.049 1.00 0.00 N ATOM 2 CA GLY A 16 -12.514 -0.975 -1.149 1.00 0.00 C ATOM 3 C GLY A 16 -11.279 -0.746 -2.014 1.00 0.00 C ATOM 4 O GLY A 16 -10.194 -1.239 -1.708 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.327 -1.375 -1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.861 -0.029 -0.735 1.00 0.00 H new ATOM 7 N PHE A 17 -11.453 0.007 -3.096 1.00 0.00 N ATOM 8 CA PHE A 17 -10.345 0.297 -3.998 1.00 0.00 C ATOM 9 C PHE A 17 -9.265 1.098 -3.279 1.00 0.00 C ATOM 10 O PHE A 17 -8.076 0.921 -3.535 1.00 0.00 O ATOM 11 CB PHE A 17 -10.849 1.085 -5.209 1.00 0.00 C ATOM 12 CG PHE A 17 -9.724 1.255 -6.201 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.435 0.234 -7.114 1.00 0.00 C ATOM 14 CD2 PHE A 17 -8.969 2.434 -6.208 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.392 0.392 -8.035 1.00 0.00 C ATOM 16 CE2 PHE A 17 -7.926 2.593 -7.128 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.638 1.571 -8.041 1.00 0.00 C ATOM 0 H PHE A 17 -12.343 0.424 -3.368 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.917 -0.648 -4.334 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.684 0.562 -5.675 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.220 2.060 -4.893 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.017 -0.676 -7.108 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.191 3.221 -5.503 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.170 -0.395 -8.740 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.344 3.503 -7.134 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.833 1.693 -8.751 1.00 0.00 H new ATOM 27 N LYS A 18 -9.686 1.974 -2.373 1.00 0.00 N ATOM 28 CA LYS A 18 -8.741 2.786 -1.619 1.00 0.00 C ATOM 29 C LYS A 18 -8.065 1.938 -0.551 1.00 0.00 C ATOM 30 O LYS A 18 -6.896 2.141 -0.221 1.00 0.00 O ATOM 31 CB LYS A 18 -9.468 3.962 -0.963 1.00 0.00 C ATOM 32 CG LYS A 18 -10.103 4.838 -2.044 1.00 0.00 C ATOM 33 CD LYS A 18 -10.907 5.962 -1.385 1.00 0.00 C ATOM 34 CE LYS A 18 -11.331 6.976 -2.448 1.00 0.00 C ATOM 35 NZ LYS A 18 -10.134 7.718 -2.935 1.00 0.00 N ATOM 0 H LYS A 18 -10.667 2.138 -2.145 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.984 3.172 -2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.235 3.594 -0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.768 4.550 -0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.330 5.259 -2.687 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.753 4.236 -2.679 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.786 5.552 -0.888 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.307 6.452 -0.619 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.818 6.465 -3.279 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.059 7.672 -2.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.429 8.637 -3.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.475 7.870 -2.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.662 7.165 -3.679 1.00 0.00 H new ATOM 49 N ARG A 19 -8.814 0.980 -0.019 1.00 0.00 N ATOM 50 CA ARG A 19 -8.286 0.095 1.008 1.00 0.00 C ATOM 51 C ARG A 19 -7.074 -0.662 0.475 1.00 0.00 C ATOM 52 O ARG A 19 -6.013 -0.681 1.101 1.00 0.00 O ATOM 53 CB ARG A 19 -9.372 -0.903 1.443 1.00 0.00 C ATOM 54 CG ARG A 19 -9.674 -0.733 2.936 1.00 0.00 C ATOM 55 CD ARG A 19 -8.416 -1.041 3.761 1.00 0.00 C ATOM 56 NE ARG A 19 -8.752 -1.843 4.938 1.00 0.00 N ATOM 57 CZ ARG A 19 -9.822 -1.584 5.690 1.00 0.00 C ATOM 58 NH1 ARG A 19 -10.570 -0.545 5.439 1.00 0.00 N ATOM 59 NH2 ARG A 19 -10.109 -2.361 6.698 1.00 0.00 N ATOM 0 H ARG A 19 -9.783 0.798 -0.281 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.981 0.692 1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.279 -0.743 0.860 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.041 -1.922 1.244 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.010 0.285 3.135 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.485 -1.399 3.230 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.693 -1.576 3.145 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.942 -0.110 4.072 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.148 -2.625 5.191 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.338 0.075 4.663 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.387 -0.353 6.018 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.516 -3.163 6.909 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.927 -2.166 7.276 1.00 0.00 H new ATOM 73 N ILE A 20 -7.244 -1.286 -0.684 1.00 0.00 N ATOM 74 CA ILE A 20 -6.163 -2.047 -1.298 1.00 0.00 C ATOM 75 C ILE A 20 -5.019 -1.126 -1.715 1.00 0.00 C ATOM 76 O ILE A 20 -3.848 -1.499 -1.631 1.00 0.00 O ATOM 77 CB ILE A 20 -6.686 -2.806 -2.518 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.388 -1.830 -3.463 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.679 -3.879 -2.070 1.00 0.00 C ATOM 80 CD1 ILE A 20 -7.984 -2.606 -4.636 1.00 0.00 C ATOM 0 H ILE A 20 -8.115 -1.281 -1.215 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.785 -2.758 -0.563 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.850 -3.278 -3.034 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.173 -1.292 -2.932 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.680 -1.085 -3.827 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.050 -4.418 -2.942 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.181 -4.577 -1.396 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.514 -3.408 -1.552 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.486 -1.914 -5.313 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.188 -3.124 -5.171 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.704 -3.334 -4.262 1.00 0.00 H new ATOM 92 N VAL A 21 -5.359 0.081 -2.156 1.00 0.00 N ATOM 93 CA VAL A 21 -4.336 1.035 -2.571 1.00 0.00 C ATOM 94 C VAL A 21 -3.311 1.203 -1.458 1.00 0.00 C ATOM 95 O VAL A 21 -2.134 1.455 -1.716 1.00 0.00 O ATOM 96 CB VAL A 21 -4.979 2.388 -2.906 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.907 3.484 -2.917 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.643 2.311 -4.288 1.00 0.00 C ATOM 0 H VAL A 21 -6.318 0.418 -2.235 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.836 0.657 -3.463 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.729 2.625 -2.152 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.369 4.442 -3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.436 3.542 -1.936 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.153 3.248 -3.668 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.100 3.272 -4.526 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.891 2.070 -5.040 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.410 1.537 -4.281 1.00 0.00 H new ATOM 108 N GLN A 22 -3.765 1.061 -0.218 1.00 0.00 N ATOM 109 CA GLN A 22 -2.875 1.196 0.923 1.00 0.00 C ATOM 110 C GLN A 22 -1.858 0.049 0.946 1.00 0.00 C ATOM 111 O GLN A 22 -0.736 0.213 1.423 1.00 0.00 O ATOM 112 CB GLN A 22 -3.703 1.242 2.223 1.00 0.00 C ATOM 113 CG GLN A 22 -3.673 -0.111 2.945 1.00 0.00 C ATOM 114 CD GLN A 22 -2.383 -0.245 3.738 1.00 0.00 C ATOM 115 OE1 GLN A 22 -2.217 -1.192 4.507 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.453 0.654 3.594 1.00 0.00 N ATOM 0 H GLN A 22 -4.735 0.854 0.019 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.316 2.128 0.839 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.310 2.017 2.881 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.734 1.512 1.992 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.531 -0.196 3.612 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.751 -0.922 2.220 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.595 1.437 2.956 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.582 0.576 4.119 1.00 0.00 H new ATOM 125 N ARG A 23 -2.255 -1.110 0.419 1.00 0.00 N ATOM 126 CA ARG A 23 -1.361 -2.265 0.385 1.00 0.00 C ATOM 127 C ARG A 23 -0.091 -1.928 -0.373 1.00 0.00 C ATOM 128 O ARG A 23 0.996 -2.376 -0.007 1.00 0.00 O ATOM 129 CB ARG A 23 -2.047 -3.462 -0.279 1.00 0.00 C ATOM 130 CG ARG A 23 -3.272 -3.876 0.539 1.00 0.00 C ATOM 131 CD ARG A 23 -4.037 -4.971 -0.212 1.00 0.00 C ATOM 132 NE ARG A 23 -5.079 -5.532 0.639 1.00 0.00 N ATOM 133 CZ ARG A 23 -6.057 -6.274 0.131 1.00 0.00 C ATOM 134 NH1 ARG A 23 -6.092 -6.520 -1.150 1.00 0.00 N ATOM 135 NH2 ARG A 23 -6.982 -6.759 0.914 1.00 0.00 N ATOM 0 H ARG A 23 -3.178 -1.272 0.015 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.109 -2.526 1.413 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.347 -3.204 -1.295 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.350 -4.296 -0.355 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.963 -4.239 1.519 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.919 -3.015 0.708 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.481 -4.559 -1.118 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.349 -5.757 -0.523 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.057 -5.352 1.643 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.368 -6.143 -1.762 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.843 -7.090 -1.540 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.954 -6.568 1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.733 -7.329 0.524 1.00 0.00 H new ATOM 149 N ILE A 24 -0.219 -1.123 -1.420 1.00 0.00 N ATOM 150 CA ILE A 24 0.946 -0.737 -2.182 1.00 0.00 C ATOM 151 C ILE A 24 1.826 0.132 -1.306 1.00 0.00 C ATOM 152 O ILE A 24 3.050 0.068 -1.366 1.00 0.00 O ATOM 153 CB ILE A 24 0.550 0.032 -3.439 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.257 -0.878 -4.369 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.821 0.486 -4.151 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.585 -1.251 -3.706 1.00 0.00 C ATOM 0 H ILE A 24 -1.102 -0.735 -1.751 1.00 0.00 H new ATOM 0 HA ILE A 24 1.483 -1.633 -2.494 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.059 0.895 -3.169 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.443 -0.372 -5.316 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.313 -1.779 -4.595 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.556 1.038 -5.053 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.399 1.130 -3.488 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.418 -0.385 -4.421 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.155 -1.899 -4.372 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.390 -1.775 -2.770 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.157 -0.346 -3.503 1.00 0.00 H new ATOM 168 N LYS A 25 1.180 0.927 -0.463 1.00 0.00 N ATOM 169 CA LYS A 25 1.901 1.791 0.452 1.00 0.00 C ATOM 170 C LYS A 25 2.974 0.975 1.154 1.00 0.00 C ATOM 171 O LYS A 25 4.045 1.477 1.494 1.00 0.00 O ATOM 172 CB LYS A 25 0.929 2.379 1.484 1.00 0.00 C ATOM 173 CG LYS A 25 1.353 3.803 1.854 1.00 0.00 C ATOM 174 CD LYS A 25 0.713 4.793 0.882 1.00 0.00 C ATOM 175 CE LYS A 25 1.276 6.193 1.130 1.00 0.00 C ATOM 176 NZ LYS A 25 1.070 6.567 2.558 1.00 0.00 N ATOM 0 H LYS A 25 0.164 0.989 -0.396 1.00 0.00 H new ATOM 0 HA LYS A 25 2.365 2.610 -0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.083 2.386 1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.911 1.753 2.376 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.048 4.031 2.875 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.439 3.892 1.818 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.910 4.488 -0.146 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.369 4.797 1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.338 6.218 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.783 6.915 0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.180 7.595 2.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.114 6.287 2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.773 6.079 3.149 1.00 0.00 H new ATOM 190 N ASP A 26 2.665 -0.294 1.355 1.00 0.00 N ATOM 191 CA ASP A 26 3.587 -1.211 2.001 1.00 0.00 C ATOM 192 C ASP A 26 4.702 -1.595 1.039 1.00 0.00 C ATOM 193 O ASP A 26 5.812 -1.928 1.458 1.00 0.00 O ATOM 194 CB ASP A 26 2.831 -2.465 2.429 1.00 0.00 C ATOM 195 CG ASP A 26 3.669 -3.273 3.413 1.00 0.00 C ATOM 196 OD1 ASP A 26 3.851 -2.809 4.526 1.00 0.00 O ATOM 197 OD2 ASP A 26 4.115 -4.346 3.039 1.00 0.00 O ATOM 0 H ASP A 26 1.778 -0.714 1.078 1.00 0.00 H new ATOM 0 HA ASP A 26 4.023 -0.726 2.874 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.883 -2.188 2.889 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.596 -3.073 1.555 1.00 0.00 H new ATOM 202 N PHE A 27 4.403 -1.540 -0.255 1.00 0.00 N ATOM 203 CA PHE A 27 5.398 -1.883 -1.262 1.00 0.00 C ATOM 204 C PHE A 27 6.442 -0.785 -1.343 1.00 0.00 C ATOM 205 O PHE A 27 7.637 -1.055 -1.296 1.00 0.00 O ATOM 206 CB PHE A 27 4.724 -2.090 -2.631 1.00 0.00 C ATOM 207 CG PHE A 27 5.335 -1.176 -3.677 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.957 0.171 -3.737 1.00 0.00 C ATOM 209 CD2 PHE A 27 6.270 -1.675 -4.589 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.507 1.017 -4.700 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.821 -0.828 -5.557 1.00 0.00 C ATOM 212 CZ PHE A 27 6.441 0.518 -5.614 1.00 0.00 C ATOM 0 H PHE A 27 3.493 -1.265 -0.626 1.00 0.00 H new ATOM 0 HA PHE A 27 5.887 -2.815 -0.978 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.833 -3.129 -2.941 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.655 -1.892 -2.549 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.235 0.557 -3.033 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.567 -2.713 -4.546 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.212 2.055 -4.740 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.542 -1.214 -6.262 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.868 1.170 -6.362 1.00 0.00 H new ATOM 222 N LEU A 28 5.982 0.454 -1.464 1.00 0.00 N ATOM 223 CA LEU A 28 6.895 1.577 -1.554 1.00 0.00 C ATOM 224 C LEU A 28 7.705 1.689 -0.273 1.00 0.00 C ATOM 225 O LEU A 28 8.861 2.104 -0.297 1.00 0.00 O ATOM 226 CB LEU A 28 6.127 2.875 -1.850 1.00 0.00 C ATOM 227 CG LEU A 28 5.557 3.464 -0.555 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.642 4.254 0.201 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.387 4.397 -0.892 1.00 0.00 C ATOM 0 H LEU A 28 4.993 0.701 -1.501 1.00 0.00 H new ATOM 0 HA LEU A 28 7.586 1.410 -2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.791 3.598 -2.325 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.318 2.675 -2.553 1.00 0.00 H new ATOM 0 HG LEU A 28 5.210 2.649 0.080 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.220 4.665 1.118 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.470 3.590 0.449 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.005 5.067 -0.428 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.980 4.817 0.028 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.739 5.204 -1.535 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.610 3.834 -1.409 1.00 0.00 H new ATOM 241 N ARG A 29 7.109 1.275 0.838 1.00 0.00 N ATOM 242 CA ARG A 29 7.814 1.297 2.104 1.00 0.00 C ATOM 243 C ARG A 29 8.966 0.316 2.003 1.00 0.00 C ATOM 244 O ARG A 29 10.057 0.545 2.524 1.00 0.00 O ATOM 245 CB ARG A 29 6.873 0.890 3.244 1.00 0.00 C ATOM 246 CG ARG A 29 6.088 2.114 3.727 1.00 0.00 C ATOM 247 CD ARG A 29 6.976 2.990 4.624 1.00 0.00 C ATOM 248 NE ARG A 29 6.596 2.826 6.023 1.00 0.00 N ATOM 249 CZ ARG A 29 7.398 3.228 7.004 1.00 0.00 C ATOM 250 NH1 ARG A 29 8.547 3.779 6.723 1.00 0.00 N ATOM 251 NH2 ARG A 29 7.036 3.071 8.248 1.00 0.00 N ATOM 0 H ARG A 29 6.152 0.925 0.885 1.00 0.00 H new ATOM 0 HA ARG A 29 8.182 2.301 2.317 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.185 0.116 2.902 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.447 0.465 4.068 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.739 2.692 2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.204 1.794 4.278 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.023 2.717 4.490 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.879 4.036 4.334 1.00 0.00 H new ATOM 0 HE ARG A 29 5.700 2.396 6.252 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.830 3.901 5.751 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.162 4.087 7.476 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.138 2.640 8.467 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.651 3.379 9.001 1.00 0.00 H new ATOM 265 N ASN A 30 8.702 -0.773 1.289 1.00 0.00 N ATOM 266 CA ASN A 30 9.702 -1.801 1.066 1.00 0.00 C ATOM 267 C ASN A 30 10.526 -1.453 -0.173 1.00 0.00 C ATOM 268 O ASN A 30 11.724 -1.726 -0.237 1.00 0.00 O ATOM 269 CB ASN A 30 9.017 -3.158 0.879 1.00 0.00 C ATOM 270 CG ASN A 30 9.951 -4.136 0.172 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.905 -4.630 0.772 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.729 -4.444 -1.076 1.00 0.00 N ATOM 0 H ASN A 30 7.799 -0.963 0.855 1.00 0.00 H new ATOM 0 HA ASN A 30 10.364 -1.856 1.930 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.725 -3.561 1.849 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.103 -3.034 0.298 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.347 -5.097 -1.558 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.937 -4.032 -1.570 1.00 0.00 H new ATOM 279 N LEU A 31 9.864 -0.842 -1.155 1.00 0.00 N ATOM 280 CA LEU A 31 10.518 -0.449 -2.389 1.00 0.00 C ATOM 281 C LEU A 31 11.501 0.683 -2.116 1.00 0.00 C ATOM 282 O LEU A 31 12.707 0.531 -2.309 1.00 0.00 O ATOM 283 CB LEU A 31 9.459 0.011 -3.402 1.00 0.00 C ATOM 284 CG LEU A 31 9.923 -0.267 -4.827 1.00 0.00 C ATOM 285 CD1 LEU A 31 11.309 0.337 -5.010 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.962 -1.780 -5.086 1.00 0.00 C ATOM 0 H LEU A 31 8.871 -0.611 -1.113 1.00 0.00 H new ATOM 0 HA LEU A 31 11.064 -1.300 -2.797 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.518 -0.506 -3.213 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.268 1.077 -3.278 1.00 0.00 H new ATOM 0 HG LEU A 31 9.228 0.180 -5.538 1.00 0.00 H new ATOM 0 HD11 LEU A 31 11.657 0.147 -6.025 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.263 1.412 -4.837 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.000 -0.116 -4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.295 -1.966 -6.107 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.654 -2.251 -4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.965 -2.199 -4.947 1.00 0.00 H new ATOM 298 N VAL A 32 10.977 1.812 -1.643 1.00 0.00 N ATOM 299 CA VAL A 32 11.829 2.949 -1.325 1.00 0.00 C ATOM 300 C VAL A 32 12.988 2.472 -0.476 1.00 0.00 C ATOM 301 O VAL A 32 14.081 3.035 -0.524 1.00 0.00 O ATOM 302 CB VAL A 32 11.039 4.001 -0.546 1.00 0.00 C ATOM 303 CG1 VAL A 32 12.002 5.045 0.029 1.00 0.00 C ATOM 304 CG2 VAL A 32 10.041 4.680 -1.481 1.00 0.00 C ATOM 0 H VAL A 32 9.982 1.961 -1.474 1.00 0.00 H new ATOM 0 HA VAL A 32 12.195 3.393 -2.251 1.00 0.00 H new ATOM 0 HB VAL A 32 10.501 3.521 0.272 1.00 0.00 H new ATOM 0 HG11 VAL A 32 11.437 5.794 0.584 1.00 0.00 H new ATOM 0 HG12 VAL A 32 12.711 4.557 0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 32 12.543 5.528 -0.785 1.00 0.00 H new ATOM 0 HG21 VAL A 32 9.477 5.431 -0.928 1.00 0.00 H new ATOM 0 HG22 VAL A 32 10.578 5.160 -2.299 1.00 0.00 H new ATOM 0 HG23 VAL A 32 9.355 3.935 -1.884 1.00 0.00 H new HETATM 314 N NH2 A 33 12.794 1.460 0.315 1.00 0.00 N TER 317 NH2 A 33