USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 THR OG1 : rot 180:sc= -0.423 USER MOD Set 1.2: A 28 GLN :FLIP amide:sc= -0.352 F(o=-3.3!,f=-0.78) USER MOD Single : A 1 ARG N :NH3+ -140:sc= -1.03 (180deg=-3.13!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0811 K(o=-0.081,f=-2.4!) USER MOD Single : A 8 LYS NZ :NH3+ -160:sc= -0.0806 (180deg=-0.518) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 148:sc= 1.17 (180deg=0.475) USER MOD Single : A 18 THR OG1 : rot -140:sc= 0 USER MOD Single : A 19 SER OG : rot 167:sc= -1.31! USER MOD Single : A 20 HIS : no HE2:sc= 0.478 K(o=0.48,f=-3.7!) USER MOD Single : A 23 LYS NZ :NH3+ -178:sc= 1.62 (180deg=1.51) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.737 3.353 3.775 1.00 3.61 N ATOM 2 CA ARG A 1 -10.396 2.264 3.013 1.00 3.31 C ATOM 3 C ARG A 1 -9.442 1.093 2.844 1.00 2.57 C ATOM 4 O ARG A 1 -8.376 1.240 2.250 1.00 3.03 O ATOM 5 CB ARG A 1 -10.845 2.743 1.624 1.00 4.11 C ATOM 6 CG ARG A 1 -12.042 3.687 1.623 1.00 4.75 C ATOM 7 CD ARG A 1 -11.660 5.098 2.037 1.00 5.42 C ATOM 8 NE ARG A 1 -12.804 6.005 2.026 1.00 5.64 N ATOM 9 CZ ARG A 1 -12.779 7.234 2.538 1.00 6.43 C ATOM 10 NH1 ARG A 1 -11.695 7.673 3.167 1.00 7.05 N ATOM 11 NH2 ARG A 1 -13.849 8.015 2.442 1.00 6.88 N ATOM 0 H1 ARG A 1 -10.418 3.773 4.440 1.00 3.61 H new ATOM 0 H2 ARG A 1 -8.929 2.967 4.304 1.00 3.61 H new ATOM 0 H3 ARG A 1 -9.401 4.084 3.116 1.00 3.61 H new ATOM 0 HA ARG A 1 -11.275 1.954 3.578 1.00 3.31 H new ATOM 0 HB2 ARG A 1 -10.006 3.244 1.140 1.00 4.11 H new ATOM 0 HB3 ARG A 1 -11.089 1.871 1.017 1.00 4.11 H new ATOM 0 HG2 ARG A 1 -12.484 3.709 0.627 1.00 4.75 H new ATOM 0 HG3 ARG A 1 -12.805 3.305 2.302 1.00 4.75 H new ATOM 0 HD2 ARG A 1 -11.225 5.076 3.036 1.00 5.42 H new ATOM 0 HD3 ARG A 1 -10.892 5.477 1.363 1.00 5.42 H new ATOM 0 HE ARG A 1 -13.672 5.679 1.602 1.00 5.64 H new ATOM 0 HH11 ARG A 1 -10.879 7.068 3.259 1.00 7.05 H new ATOM 0 HH12 ARG A 1 -11.679 8.615 3.558 1.00 7.05 H new ATOM 0 HH21 ARG A 1 -14.690 7.673 1.976 1.00 6.88 H new ATOM 0 HH22 ARG A 1 -13.830 8.956 2.834 1.00 6.88 H new ATOM 27 N LYS A 2 -9.820 -0.074 3.355 1.00 2.07 N ATOM 28 CA LYS A 2 -8.985 -1.259 3.210 1.00 1.95 C ATOM 29 C LYS A 2 -9.412 -2.037 1.976 1.00 1.65 C ATOM 30 O LYS A 2 -10.046 -3.089 2.073 1.00 1.89 O ATOM 31 CB LYS A 2 -9.039 -2.173 4.441 1.00 2.32 C ATOM 32 CG LYS A 2 -8.747 -1.481 5.769 1.00 2.94 C ATOM 33 CD LYS A 2 -9.993 -0.841 6.367 1.00 3.78 C ATOM 34 CE LYS A 2 -9.695 -0.173 7.701 1.00 4.77 C ATOM 35 NZ LYS A 2 -10.911 0.433 8.306 1.00 5.53 N ATOM 0 H LYS A 2 -10.689 -0.223 3.867 1.00 2.07 H new ATOM 0 HA LYS A 2 -7.955 -0.918 3.106 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -10.028 -2.627 4.495 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -8.323 -2.983 4.305 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -8.339 -2.206 6.473 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -7.984 -0.717 5.619 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -10.393 -0.103 5.672 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -10.763 -1.600 6.504 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -9.276 -0.908 8.389 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -8.938 0.598 7.559 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -10.663 0.877 9.213 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -11.297 1.153 7.662 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -11.624 -0.307 8.466 1.00 5.53 H new ATOM 49 N CYS A 3 -9.068 -1.498 0.821 1.00 1.55 N ATOM 50 CA CYS A 3 -9.436 -2.083 -0.459 1.00 1.38 C ATOM 51 C CYS A 3 -8.895 -3.503 -0.613 1.00 1.24 C ATOM 52 O CYS A 3 -9.655 -4.470 -0.537 1.00 2.20 O ATOM 53 CB CYS A 3 -8.925 -1.184 -1.579 1.00 1.52 C ATOM 54 SG CYS A 3 -7.559 -0.099 -1.047 1.00 1.84 S ATOM 0 H CYS A 3 -8.524 -0.639 0.742 1.00 1.55 H new ATOM 0 HA CYS A 3 -10.522 -2.155 -0.510 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -8.588 -1.803 -2.411 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -9.746 -0.571 -1.950 1.00 1.52 H new ATOM 59 N ASN A 4 -7.588 -3.626 -0.812 1.00 0.70 N ATOM 60 CA ASN A 4 -6.961 -4.927 -1.026 1.00 0.87 C ATOM 61 C ASN A 4 -5.461 -4.769 -1.195 1.00 0.68 C ATOM 62 O ASN A 4 -4.903 -3.713 -0.884 1.00 1.02 O ATOM 63 CB ASN A 4 -7.547 -5.631 -2.265 1.00 1.25 C ATOM 64 CG ASN A 4 -7.230 -4.921 -3.574 1.00 2.18 C ATOM 65 OD1 ASN A 4 -7.105 -3.697 -3.627 1.00 2.90 O ATOM 66 ND2 ASN A 4 -7.105 -5.689 -4.645 1.00 2.72 N ATOM 0 H ASN A 4 -6.939 -2.839 -0.830 1.00 0.70 H new ATOM 0 HA ASN A 4 -7.165 -5.541 -0.149 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.161 -6.649 -2.311 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -8.629 -5.705 -2.154 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -6.898 -5.270 -5.552 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -7.215 -6.700 -4.563 1.00 2.72 H new ATOM 73 N PHE A 5 -4.814 -5.823 -1.665 1.00 0.48 N ATOM 74 CA PHE A 5 -3.400 -5.772 -1.989 1.00 0.38 C ATOM 75 C PHE A 5 -3.121 -4.717 -3.042 1.00 0.34 C ATOM 76 O PHE A 5 -4.002 -4.347 -3.822 1.00 0.42 O ATOM 77 CB PHE A 5 -2.904 -7.131 -2.468 1.00 0.52 C ATOM 78 CG PHE A 5 -3.886 -7.867 -3.344 1.00 0.80 C ATOM 79 CD1 PHE A 5 -3.994 -7.575 -4.694 1.00 1.02 C ATOM 80 CD2 PHE A 5 -4.706 -8.848 -2.809 1.00 1.16 C ATOM 81 CE1 PHE A 5 -4.899 -8.248 -5.492 1.00 1.41 C ATOM 82 CE2 PHE A 5 -5.613 -9.523 -3.603 1.00 1.54 C ATOM 83 CZ PHE A 5 -5.709 -9.223 -4.946 1.00 1.62 C ATOM 0 H PHE A 5 -5.250 -6.730 -1.831 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.862 -5.504 -1.080 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -1.973 -6.993 -3.019 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.673 -7.749 -1.600 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -3.364 -6.813 -5.127 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -4.635 -9.088 -1.758 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.973 -8.011 -6.543 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -6.246 -10.285 -3.173 1.00 1.54 H new ATOM 0 HZ PHE A 5 -6.417 -9.750 -5.569 1.00 1.62 H new ATOM 93 N LEU A 6 -1.882 -4.248 -3.053 1.00 0.36 N ATOM 94 CA LEU A 6 -1.469 -3.161 -3.919 1.00 0.46 C ATOM 95 C LEU A 6 -2.382 -1.941 -3.738 1.00 0.51 C ATOM 96 O LEU A 6 -2.636 -1.207 -4.690 1.00 0.70 O ATOM 97 CB LEU A 6 -1.438 -3.597 -5.397 1.00 0.50 C ATOM 98 CG LEU A 6 -0.343 -4.608 -5.789 1.00 0.54 C ATOM 99 CD1 LEU A 6 1.011 -4.191 -5.240 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.694 -6.011 -5.326 1.00 0.60 C ATOM 0 H LEU A 6 -1.136 -4.613 -2.460 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.456 -2.881 -3.632 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.407 -4.029 -5.646 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.318 -2.706 -6.014 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.283 -4.616 -6.877 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.763 -4.923 -5.533 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.281 -3.214 -5.640 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.962 -4.136 -4.152 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.099 -6.700 -5.618 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.801 -6.020 -4.241 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.632 -6.322 -5.786 1.00 0.60 H new ATOM 112 N CYS A 7 -2.846 -1.713 -2.507 1.00 0.44 N ATOM 113 CA CYS A 7 -3.824 -0.664 -2.238 1.00 0.51 C ATOM 114 C CYS A 7 -3.809 -0.260 -0.753 1.00 0.51 C ATOM 115 O CYS A 7 -3.740 0.926 -0.440 1.00 0.75 O ATOM 116 CB CYS A 7 -5.220 -1.128 -2.663 1.00 0.54 C ATOM 117 SG CYS A 7 -6.469 0.196 -2.727 1.00 1.35 S ATOM 0 H CYS A 7 -2.559 -2.242 -1.684 1.00 0.44 H new ATOM 0 HA CYS A 7 -3.555 0.217 -2.821 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.151 -1.593 -3.647 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -5.560 -1.898 -1.970 1.00 0.54 H new ATOM 122 N LYS A 8 -3.902 -1.241 0.152 1.00 0.44 N ATOM 123 CA LYS A 8 -3.688 -1.008 1.584 1.00 0.43 C ATOM 124 C LYS A 8 -3.374 -2.343 2.274 1.00 0.55 C ATOM 125 O LYS A 8 -3.834 -2.625 3.380 1.00 1.05 O ATOM 126 CB LYS A 8 -4.914 -0.352 2.232 1.00 0.47 C ATOM 127 CG LYS A 8 -4.645 0.154 3.642 1.00 0.60 C ATOM 128 CD LYS A 8 -5.908 0.641 4.323 1.00 0.84 C ATOM 129 CE LYS A 8 -5.646 0.990 5.776 1.00 1.55 C ATOM 130 NZ LYS A 8 -5.163 -0.184 6.550 1.00 2.26 N ATOM 0 H LYS A 8 -4.125 -2.208 -0.084 1.00 0.44 H new ATOM 0 HA LYS A 8 -2.847 -0.325 1.703 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.244 0.480 1.611 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.732 -1.072 2.261 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.199 -0.645 4.235 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -3.918 0.966 3.603 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -6.293 1.516 3.799 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.677 -0.129 4.264 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -4.907 1.789 5.830 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -6.561 1.371 6.228 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -5.316 -0.017 7.565 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -5.687 -1.033 6.256 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -4.148 -0.324 6.371 1.00 2.26 H new ATOM 144 N LEU A 9 -2.591 -3.160 1.588 1.00 0.36 N ATOM 145 CA LEU A 9 -2.176 -4.476 2.080 1.00 0.54 C ATOM 146 C LEU A 9 -0.719 -4.779 1.693 1.00 0.71 C ATOM 147 O LEU A 9 0.126 -4.988 2.563 1.00 1.52 O ATOM 148 CB LEU A 9 -3.084 -5.592 1.541 1.00 0.55 C ATOM 149 CG LEU A 9 -4.240 -6.025 2.452 1.00 0.77 C ATOM 150 CD1 LEU A 9 -5.392 -5.038 2.379 1.00 1.04 C ATOM 151 CD2 LEU A 9 -4.709 -7.423 2.083 1.00 1.17 C ATOM 0 H LEU A 9 -2.219 -2.932 0.666 1.00 0.36 H new ATOM 0 HA LEU A 9 -2.261 -4.447 3.166 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.502 -5.264 0.590 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.466 -6.466 1.333 1.00 0.55 H new ATOM 0 HG LEU A 9 -3.876 -6.039 3.479 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -6.197 -5.370 3.034 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -5.048 -4.053 2.696 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.758 -4.982 1.354 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -5.529 -7.716 2.738 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -5.051 -7.431 1.048 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -3.884 -8.126 2.198 1.00 1.17 H new ATOM 163 N LYS A 10 -0.433 -4.822 0.387 1.00 0.46 N ATOM 164 CA LYS A 10 0.925 -5.134 -0.097 1.00 0.57 C ATOM 165 C LYS A 10 1.598 -3.922 -0.754 1.00 0.77 C ATOM 166 O LYS A 10 2.754 -3.622 -0.469 1.00 1.83 O ATOM 167 CB LYS A 10 0.909 -6.311 -1.074 1.00 0.67 C ATOM 168 CG LYS A 10 0.581 -7.644 -0.418 1.00 1.07 C ATOM 169 CD LYS A 10 0.998 -8.821 -1.291 1.00 1.20 C ATOM 170 CE LYS A 10 0.253 -8.846 -2.614 1.00 1.11 C ATOM 171 NZ LYS A 10 0.693 -9.973 -3.477 1.00 1.42 N ATOM 0 H LYS A 10 -1.114 -4.647 -0.352 1.00 0.46 H new ATOM 0 HA LYS A 10 1.510 -5.410 0.781 1.00 0.57 H new ATOM 0 HB2 LYS A 10 0.178 -6.112 -1.858 1.00 0.67 H new ATOM 0 HB3 LYS A 10 1.883 -6.384 -1.558 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.086 -7.709 0.546 1.00 1.07 H new ATOM 0 HG3 LYS A 10 -0.490 -7.699 -0.221 1.00 1.07 H new ATOM 0 HD2 LYS A 10 2.070 -8.769 -1.481 1.00 1.20 H new ATOM 0 HD3 LYS A 10 0.814 -9.752 -0.755 1.00 1.20 H new ATOM 0 HE2 LYS A 10 -0.817 -8.929 -2.426 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.412 -7.904 -3.138 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.161 -9.955 -4.370 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 1.709 -9.880 -3.678 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 0.517 -10.874 -2.988 1.00 1.42 H new ATOM 185 N GLU A 11 0.889 -3.265 -1.664 1.00 0.65 N ATOM 186 CA GLU A 11 1.303 -1.967 -2.216 1.00 0.62 C ATOM 187 C GLU A 11 2.518 -2.025 -3.119 1.00 0.73 C ATOM 188 O GLU A 11 3.183 -3.053 -3.259 1.00 1.08 O ATOM 189 CB GLU A 11 1.555 -0.962 -1.105 1.00 1.17 C ATOM 190 CG GLU A 11 0.279 -0.459 -0.486 1.00 2.19 C ATOM 191 CD GLU A 11 -0.490 -1.532 0.230 1.00 3.07 C ATOM 192 OE1 GLU A 11 -1.278 -2.238 -0.431 1.00 3.61 O ATOM 193 OE2 GLU A 11 -0.320 -1.665 1.471 1.00 3.65 O ATOM 0 H GLU A 11 0.009 -3.612 -2.045 1.00 0.65 H new ATOM 0 HA GLU A 11 0.466 -1.650 -2.839 1.00 0.62 H new ATOM 0 HB2 GLU A 11 2.172 -1.424 -0.334 1.00 1.17 H new ATOM 0 HB3 GLU A 11 2.120 -0.119 -1.503 1.00 1.17 H new ATOM 0 HG2 GLU A 11 0.513 0.342 0.215 1.00 2.19 H new ATOM 0 HG3 GLU A 11 -0.350 -0.027 -1.264 1.00 2.19 H new ATOM 200 N LYS A 12 2.790 -0.880 -3.725 1.00 0.81 N ATOM 201 CA LYS A 12 3.856 -0.745 -4.694 1.00 1.17 C ATOM 202 C LYS A 12 4.506 0.636 -4.566 1.00 1.32 C ATOM 203 O LYS A 12 5.728 0.762 -4.639 1.00 2.11 O ATOM 204 CB LYS A 12 3.314 -0.976 -6.116 1.00 1.38 C ATOM 205 CG LYS A 12 2.315 0.064 -6.609 1.00 1.40 C ATOM 206 CD LYS A 12 0.895 -0.220 -6.145 1.00 1.23 C ATOM 207 CE LYS A 12 -0.087 0.654 -6.900 1.00 1.45 C ATOM 208 NZ LYS A 12 -1.493 0.184 -6.768 1.00 1.86 N ATOM 0 H LYS A 12 2.273 -0.017 -3.555 1.00 0.81 H new ATOM 0 HA LYS A 12 4.618 -1.500 -4.498 1.00 1.17 H new ATOM 0 HB2 LYS A 12 4.156 -1.004 -6.808 1.00 1.38 H new ATOM 0 HB3 LYS A 12 2.840 -1.957 -6.151 1.00 1.38 H new ATOM 0 HG2 LYS A 12 2.618 1.049 -6.255 1.00 1.40 H new ATOM 0 HG3 LYS A 12 2.337 0.096 -7.698 1.00 1.40 H new ATOM 0 HD2 LYS A 12 0.656 -1.271 -6.306 1.00 1.23 H new ATOM 0 HD3 LYS A 12 0.810 -0.034 -5.074 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.014 1.677 -6.532 1.00 1.45 H new ATOM 0 HE3 LYS A 12 0.187 0.675 -7.955 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -2.136 1.001 -6.795 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -1.719 -0.460 -7.552 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -1.608 -0.317 -5.864 1.00 1.86 H new ATOM 222 N LEU A 13 3.672 1.659 -4.355 1.00 1.21 N ATOM 223 CA LEU A 13 4.135 3.026 -4.144 1.00 1.25 C ATOM 224 C LEU A 13 2.923 3.923 -3.857 1.00 1.08 C ATOM 225 O LEU A 13 2.129 3.610 -2.971 1.00 1.49 O ATOM 226 CB LEU A 13 4.919 3.529 -5.370 1.00 1.56 C ATOM 227 CG LEU A 13 5.770 4.784 -5.140 1.00 1.95 C ATOM 228 CD1 LEU A 13 6.782 4.556 -4.028 1.00 2.30 C ATOM 229 CD2 LEU A 13 6.478 5.185 -6.425 1.00 2.53 C ATOM 0 H LEU A 13 2.657 1.558 -4.326 1.00 1.21 H new ATOM 0 HA LEU A 13 4.812 3.056 -3.290 1.00 1.25 H new ATOM 0 HB2 LEU A 13 5.571 2.727 -5.716 1.00 1.56 H new ATOM 0 HB3 LEU A 13 4.211 3.733 -6.173 1.00 1.56 H new ATOM 0 HG LEU A 13 5.107 5.595 -4.837 1.00 1.95 H new ATOM 0 HD11 LEU A 13 7.374 5.460 -3.883 1.00 2.30 H new ATOM 0 HD12 LEU A 13 6.258 4.313 -3.103 1.00 2.30 H new ATOM 0 HD13 LEU A 13 7.441 3.731 -4.299 1.00 2.30 H new ATOM 0 HD21 LEU A 13 7.078 6.077 -6.247 1.00 2.53 H new ATOM 0 HD22 LEU A 13 7.125 4.372 -6.753 1.00 2.53 H new ATOM 0 HD23 LEU A 13 5.738 5.394 -7.198 1.00 2.53 H new ATOM 241 N ARG A 14 2.795 5.028 -4.597 1.00 0.85 N ATOM 242 CA ARG A 14 1.657 5.955 -4.489 1.00 0.78 C ATOM 243 C ARG A 14 1.737 6.832 -3.230 1.00 0.70 C ATOM 244 O ARG A 14 1.087 7.872 -3.168 1.00 1.17 O ATOM 245 CB ARG A 14 0.317 5.205 -4.561 1.00 0.82 C ATOM 246 CG ARG A 14 -0.901 6.115 -4.660 1.00 1.09 C ATOM 247 CD ARG A 14 -0.784 7.091 -5.824 1.00 1.35 C ATOM 248 NE ARG A 14 -0.616 6.410 -7.107 1.00 1.91 N ATOM 249 CZ ARG A 14 0.103 6.895 -8.121 1.00 2.53 C ATOM 250 NH1 ARG A 14 0.752 8.046 -7.991 1.00 2.74 N ATOM 251 NH2 ARG A 14 0.183 6.224 -9.262 1.00 3.29 N ATOM 0 H ARG A 14 3.483 5.310 -5.295 1.00 0.85 H new ATOM 0 HA ARG A 14 1.714 6.626 -5.346 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.331 4.540 -5.424 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.217 4.577 -3.676 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.799 5.509 -4.782 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -1.016 6.671 -3.730 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -1.676 7.716 -5.862 1.00 1.35 H new ATOM 0 HD3 ARG A 14 0.064 7.755 -5.654 1.00 1.35 H new ATOM 0 HE ARG A 14 -1.077 5.509 -7.235 1.00 1.91 H new ATOM 0 HH11 ARG A 14 0.702 8.563 -7.113 1.00 2.74 H new ATOM 0 HH12 ARG A 14 1.300 8.413 -8.769 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -0.306 5.335 -9.366 1.00 3.29 H new ATOM 0 HH22 ARG A 14 0.733 6.597 -10.036 1.00 3.29 H new ATOM 265 N THR A 15 2.519 6.389 -2.237 1.00 0.64 N ATOM 266 CA THR A 15 2.870 7.195 -1.055 1.00 0.80 C ATOM 267 C THR A 15 1.663 7.936 -0.456 1.00 0.76 C ATOM 268 O THR A 15 1.479 9.138 -0.655 1.00 1.63 O ATOM 269 CB THR A 15 4.046 8.178 -1.351 1.00 1.58 C ATOM 270 OG1 THR A 15 4.384 8.912 -0.173 1.00 2.32 O ATOM 271 CG2 THR A 15 3.743 9.158 -2.480 1.00 2.42 C ATOM 0 H THR A 15 2.930 5.455 -2.229 1.00 0.64 H new ATOM 0 HA THR A 15 3.209 6.487 -0.299 1.00 0.80 H new ATOM 0 HB THR A 15 4.885 7.561 -1.672 1.00 1.58 H new ATOM 0 HG1 THR A 15 5.124 9.524 -0.370 1.00 2.32 H new ATOM 0 HG21 THR A 15 4.601 9.812 -2.634 1.00 2.42 H new ATOM 0 HG22 THR A 15 3.539 8.605 -3.397 1.00 2.42 H new ATOM 0 HG23 THR A 15 2.872 9.758 -2.217 1.00 2.42 H new ATOM 279 N VAL A 16 0.859 7.202 0.307 1.00 0.50 N ATOM 280 CA VAL A 16 -0.399 7.712 0.839 1.00 0.96 C ATOM 281 C VAL A 16 -1.089 6.563 1.593 1.00 0.62 C ATOM 282 O VAL A 16 -0.395 5.667 2.076 1.00 0.69 O ATOM 283 CB VAL A 16 -1.275 8.265 -0.324 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.911 7.145 -1.136 1.00 2.68 C ATOM 285 CG2 VAL A 16 -2.314 9.265 0.178 1.00 2.46 C ATOM 0 H VAL A 16 1.061 6.238 0.573 1.00 0.50 H new ATOM 0 HA VAL A 16 -0.234 8.538 1.531 1.00 0.96 H new ATOM 0 HB VAL A 16 -0.610 8.806 -0.997 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -2.514 7.573 -1.937 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.130 6.518 -1.565 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -2.546 6.541 -0.488 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -2.905 9.628 -0.663 1.00 2.46 H new ATOM 0 HG22 VAL A 16 -2.970 8.777 0.899 1.00 2.46 H new ATOM 0 HG23 VAL A 16 -1.810 10.105 0.656 1.00 2.46 H new ATOM 295 N ILE A 17 -2.423 6.575 1.703 1.00 0.54 N ATOM 296 CA ILE A 17 -3.162 5.445 2.269 1.00 0.52 C ATOM 297 C ILE A 17 -2.746 4.146 1.587 1.00 0.50 C ATOM 298 O ILE A 17 -2.753 3.085 2.210 1.00 0.63 O ATOM 299 CB ILE A 17 -4.703 5.654 2.150 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.504 4.450 2.703 1.00 1.03 C ATOM 301 CG2 ILE A 17 -5.101 5.951 0.708 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.736 3.308 1.716 1.00 0.96 C ATOM 0 H ILE A 17 -3.010 7.355 1.407 1.00 0.54 H new ATOM 0 HA ILE A 17 -2.917 5.382 3.329 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.955 6.517 2.766 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -4.979 4.055 3.573 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -6.473 4.809 3.051 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -6.180 6.093 0.650 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -4.597 6.857 0.371 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -4.810 5.116 0.071 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.306 2.516 2.203 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -6.292 3.679 0.855 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -4.776 2.913 1.385 1.00 0.96 H new ATOM 314 N THR A 18 -2.370 4.249 0.312 1.00 0.57 N ATOM 315 CA THR A 18 -1.882 3.114 -0.436 1.00 0.73 C ATOM 316 C THR A 18 -0.686 2.509 0.274 1.00 0.85 C ATOM 317 O THR A 18 -0.831 1.549 1.021 1.00 1.38 O ATOM 318 CB THR A 18 -1.486 3.514 -1.873 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.541 4.282 -2.467 1.00 1.01 O ATOM 320 CG2 THR A 18 -1.214 2.287 -2.730 1.00 1.26 C ATOM 0 H THR A 18 -2.399 5.119 -0.219 1.00 0.57 H new ATOM 0 HA THR A 18 -2.685 2.380 -0.498 1.00 0.73 H new ATOM 0 HB THR A 18 -0.574 4.108 -1.821 1.00 0.92 H new ATOM 0 HG1 THR A 18 -2.649 4.019 -3.405 1.00 1.01 H new ATOM 0 HG21 THR A 18 -0.937 2.600 -3.737 1.00 1.26 H new ATOM 0 HG22 THR A 18 -0.399 1.711 -2.292 1.00 1.26 H new ATOM 0 HG23 THR A 18 -2.111 1.669 -2.776 1.00 1.26 H new ATOM 328 N SER A 19 0.479 3.120 0.076 1.00 0.55 N ATOM 329 CA SER A 19 1.731 2.641 0.660 1.00 0.65 C ATOM 330 C SER A 19 1.739 2.841 2.177 1.00 0.57 C ATOM 331 O SER A 19 2.566 3.571 2.719 1.00 0.68 O ATOM 332 CB SER A 19 2.905 3.384 0.016 1.00 0.82 C ATOM 333 OG SER A 19 4.149 2.838 0.408 1.00 1.58 O ATOM 0 H SER A 19 0.583 3.960 -0.493 1.00 0.55 H new ATOM 0 HA SER A 19 1.827 1.573 0.466 1.00 0.65 H new ATOM 0 HB2 SER A 19 2.813 3.338 -1.069 1.00 0.82 H new ATOM 0 HB3 SER A 19 2.866 4.437 0.295 1.00 0.82 H new ATOM 0 HG SER A 19 4.858 3.195 -0.166 1.00 1.58 H new ATOM 339 N HIS A 20 0.826 2.171 2.852 1.00 0.50 N ATOM 340 CA HIS A 20 0.647 2.346 4.279 1.00 0.48 C ATOM 341 C HIS A 20 1.025 1.081 5.024 1.00 0.47 C ATOM 342 O HIS A 20 1.895 1.102 5.889 1.00 0.71 O ATOM 343 CB HIS A 20 -0.797 2.727 4.598 1.00 0.51 C ATOM 344 CG HIS A 20 -1.007 3.065 6.039 1.00 0.78 C ATOM 345 ND1 HIS A 20 -0.235 3.984 6.716 1.00 1.51 N ATOM 346 CD2 HIS A 20 -1.890 2.581 6.940 1.00 1.50 C ATOM 347 CE1 HIS A 20 -0.634 4.047 7.971 1.00 1.65 C ATOM 348 NE2 HIS A 20 -1.636 3.206 8.134 1.00 1.62 N ATOM 0 H HIS A 20 0.191 1.494 2.429 1.00 0.50 H new ATOM 0 HA HIS A 20 1.302 3.154 4.605 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.086 3.580 3.984 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.454 1.901 4.325 1.00 0.51 H new ATOM 0 HD1 HIS A 20 0.525 4.530 6.310 1.00 1.51 H new ATOM 0 HD2 HIS A 20 -2.654 1.840 6.754 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -0.211 4.681 8.736 1.00 1.65 H new ATOM 357 N ILE A 21 0.361 -0.021 4.703 1.00 0.43 N ATOM 358 CA ILE A 21 0.732 -1.293 5.283 1.00 0.57 C ATOM 359 C ILE A 21 1.947 -1.813 4.548 1.00 0.70 C ATOM 360 O ILE A 21 3.013 -1.961 5.152 1.00 1.77 O ATOM 361 CB ILE A 21 -0.410 -2.330 5.228 1.00 0.75 C ATOM 362 CG1 ILE A 21 -1.598 -1.842 6.060 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.080 -3.683 5.733 1.00 1.22 C ATOM 364 CD1 ILE A 21 -2.693 -2.873 6.220 1.00 2.22 C ATOM 0 H ILE A 21 -0.425 -0.056 4.054 1.00 0.43 H new ATOM 0 HA ILE A 21 0.953 -1.137 6.339 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.734 -2.448 4.194 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -1.242 -1.547 7.047 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -2.016 -0.951 5.592 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -0.735 -4.405 5.689 1.00 1.22 H new ATOM 0 HG22 ILE A 21 0.904 -4.028 5.108 1.00 1.22 H new ATOM 0 HG23 ILE A 21 0.422 -3.585 6.763 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -3.501 -2.455 6.821 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -3.077 -3.151 5.239 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -2.291 -3.757 6.716 1.00 2.22 H new ATOM 376 N ASP A 22 1.785 -2.056 3.243 1.00 0.64 N ATOM 377 CA ASP A 22 2.904 -2.379 2.364 1.00 0.61 C ATOM 378 C ASP A 22 3.517 -3.739 2.716 1.00 0.59 C ATOM 379 O ASP A 22 3.521 -4.162 3.872 1.00 0.70 O ATOM 380 CB ASP A 22 3.954 -1.264 2.476 1.00 0.83 C ATOM 381 CG ASP A 22 5.011 -1.291 1.391 1.00 1.46 C ATOM 382 OD1 ASP A 22 4.698 -0.926 0.233 1.00 2.12 O ATOM 383 OD2 ASP A 22 6.159 -1.694 1.680 1.00 1.93 O ATOM 0 H ASP A 22 0.880 -2.034 2.773 1.00 0.64 H new ATOM 0 HA ASP A 22 2.545 -2.447 1.337 1.00 0.61 H new ATOM 0 HB2 ASP A 22 3.447 -0.300 2.449 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.444 -1.339 3.447 1.00 0.83 H new ATOM 388 N LYS A 23 4.027 -4.440 1.712 1.00 0.60 N ATOM 389 CA LYS A 23 4.758 -5.681 1.953 1.00 0.70 C ATOM 390 C LYS A 23 6.155 -5.408 2.524 1.00 0.74 C ATOM 391 O LYS A 23 7.066 -6.224 2.387 1.00 1.03 O ATOM 392 CB LYS A 23 4.832 -6.567 0.689 1.00 0.89 C ATOM 393 CG LYS A 23 4.977 -5.838 -0.653 1.00 1.00 C ATOM 394 CD LYS A 23 6.293 -5.084 -0.795 1.00 1.32 C ATOM 395 CE LYS A 23 6.129 -3.623 -0.427 1.00 1.39 C ATOM 396 NZ LYS A 23 5.214 -2.905 -1.350 1.00 1.96 N ATOM 0 H LYS A 23 3.950 -4.175 0.730 1.00 0.60 H new ATOM 0 HA LYS A 23 4.196 -6.239 2.702 1.00 0.70 H new ATOM 0 HB2 LYS A 23 5.676 -7.248 0.799 1.00 0.89 H new ATOM 0 HB3 LYS A 23 3.931 -7.179 0.649 1.00 0.89 H new ATOM 0 HG2 LYS A 23 4.894 -6.563 -1.462 1.00 1.00 H new ATOM 0 HG3 LYS A 23 4.151 -5.136 -0.767 1.00 1.00 H new ATOM 0 HD2 LYS A 23 7.048 -5.541 -0.155 1.00 1.32 H new ATOM 0 HD3 LYS A 23 6.653 -5.165 -1.821 1.00 1.32 H new ATOM 0 HE2 LYS A 23 5.746 -3.548 0.591 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.105 -3.137 -0.437 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 5.161 -1.903 -1.077 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 5.573 -2.980 -2.323 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 4.265 -3.328 -1.297 1.00 1.96 H new ATOM 410 N VAL A 24 6.297 -4.243 3.161 1.00 0.82 N ATOM 411 CA VAL A 24 7.522 -3.845 3.848 1.00 1.06 C ATOM 412 C VAL A 24 8.700 -3.784 2.882 1.00 1.27 C ATOM 413 O VAL A 24 9.563 -4.663 2.866 1.00 2.02 O ATOM 414 CB VAL A 24 7.851 -4.787 5.034 1.00 1.63 C ATOM 415 CG1 VAL A 24 9.045 -4.268 5.825 1.00 2.33 C ATOM 416 CG2 VAL A 24 6.644 -4.944 5.947 1.00 2.70 C ATOM 0 H VAL A 24 5.556 -3.544 3.213 1.00 0.82 H new ATOM 0 HA VAL A 24 7.349 -2.847 4.251 1.00 1.06 H new ATOM 0 HB VAL A 24 8.107 -5.764 4.625 1.00 1.63 H new ATOM 0 HG11 VAL A 24 9.256 -4.946 6.652 1.00 2.33 H new ATOM 0 HG12 VAL A 24 9.916 -4.209 5.172 1.00 2.33 H new ATOM 0 HG13 VAL A 24 8.818 -3.277 6.218 1.00 2.33 H new ATOM 0 HG21 VAL A 24 6.897 -5.609 6.773 1.00 2.70 H new ATOM 0 HG22 VAL A 24 6.357 -3.969 6.341 1.00 2.70 H new ATOM 0 HG23 VAL A 24 5.813 -5.366 5.382 1.00 2.70 H new ATOM 426 N LEU A 25 8.710 -2.756 2.050 1.00 1.55 N ATOM 427 CA LEU A 25 9.834 -2.519 1.160 1.00 2.24 C ATOM 428 C LEU A 25 9.986 -1.027 0.884 1.00 1.74 C ATOM 429 O LEU A 25 11.103 -0.522 0.789 1.00 1.88 O ATOM 430 CB LEU A 25 9.672 -3.304 -0.148 1.00 3.36 C ATOM 431 CG LEU A 25 10.932 -3.403 -1.015 1.00 4.37 C ATOM 432 CD1 LEU A 25 12.103 -3.947 -0.209 1.00 4.95 C ATOM 433 CD2 LEU A 25 10.669 -4.291 -2.223 1.00 5.09 C ATOM 0 H LEU A 25 7.955 -2.074 1.972 1.00 1.55 H new ATOM 0 HA LEU A 25 10.741 -2.872 1.650 1.00 2.24 H new ATOM 0 HB2 LEU A 25 9.337 -4.313 0.093 1.00 3.36 H new ATOM 0 HB3 LEU A 25 8.882 -2.837 -0.737 1.00 3.36 H new ATOM 0 HG LEU A 25 11.190 -2.402 -1.360 1.00 4.37 H new ATOM 0 HD11 LEU A 25 12.986 -4.008 -0.846 1.00 4.95 H new ATOM 0 HD12 LEU A 25 12.307 -3.283 0.631 1.00 4.95 H new ATOM 0 HD13 LEU A 25 11.856 -4.940 0.166 1.00 4.95 H new ATOM 0 HD21 LEU A 25 11.571 -4.354 -2.832 1.00 5.09 H new ATOM 0 HD22 LEU A 25 10.388 -5.289 -1.887 1.00 5.09 H new ATOM 0 HD23 LEU A 25 9.859 -3.867 -2.817 1.00 5.09 H new ATOM 445 N ARG A 26 8.864 -0.319 0.766 1.00 1.41 N ATOM 446 CA ARG A 26 8.903 1.136 0.626 1.00 1.51 C ATOM 447 C ARG A 26 7.588 1.794 1.070 1.00 1.64 C ATOM 448 O ARG A 26 6.954 2.502 0.291 1.00 2.00 O ATOM 449 CB ARG A 26 9.238 1.553 -0.822 1.00 1.83 C ATOM 450 CG ARG A 26 8.233 1.092 -1.878 1.00 1.85 C ATOM 451 CD ARG A 26 8.497 -0.330 -2.338 1.00 1.63 C ATOM 452 NE ARG A 26 9.761 -0.445 -3.063 1.00 1.93 N ATOM 453 CZ ARG A 26 10.005 -1.346 -4.012 1.00 2.37 C ATOM 454 NH1 ARG A 26 9.067 -2.208 -4.381 1.00 2.64 N ATOM 455 NH2 ARG A 26 11.191 -1.378 -4.601 1.00 2.82 N ATOM 0 H ARG A 26 7.927 -0.723 0.764 1.00 1.41 H new ATOM 0 HA ARG A 26 9.696 1.489 1.285 1.00 1.51 H new ATOM 0 HB2 ARG A 26 9.312 2.640 -0.863 1.00 1.83 H new ATOM 0 HB3 ARG A 26 10.220 1.157 -1.080 1.00 1.83 H new ATOM 0 HG2 ARG A 26 7.224 1.159 -1.471 1.00 1.85 H new ATOM 0 HG3 ARG A 26 8.276 1.763 -2.736 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.513 -0.994 -1.473 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.680 -0.661 -2.979 1.00 1.63 H new ATOM 0 HE ARG A 26 10.507 0.209 -2.826 1.00 1.93 H new ATOM 0 HH11 ARG A 26 8.149 -2.184 -3.937 1.00 2.64 H new ATOM 0 HH12 ARG A 26 9.263 -2.895 -5.109 1.00 2.64 H new ATOM 0 HH21 ARG A 26 11.915 -0.713 -4.327 1.00 2.82 H new ATOM 0 HH22 ARG A 26 11.381 -2.067 -5.328 1.00 2.82 H new ATOM 469 N PRO A 27 7.149 1.585 2.328 1.00 1.82 N ATOM 470 CA PRO A 27 5.950 2.245 2.846 1.00 2.18 C ATOM 471 C PRO A 27 6.190 3.735 3.067 1.00 2.21 C ATOM 472 O PRO A 27 7.026 4.119 3.890 1.00 2.91 O ATOM 473 CB PRO A 27 5.695 1.556 4.193 1.00 2.63 C ATOM 474 CG PRO A 27 6.542 0.337 4.167 1.00 2.44 C ATOM 475 CD PRO A 27 7.739 0.697 3.336 1.00 2.12 C ATOM 0 HA PRO A 27 5.112 2.166 2.154 1.00 2.18 H new ATOM 0 HB2 PRO A 27 5.964 2.206 5.026 1.00 2.63 H new ATOM 0 HB3 PRO A 27 4.642 1.302 4.314 1.00 2.63 H new ATOM 0 HG2 PRO A 27 6.838 0.043 5.174 1.00 2.44 H new ATOM 0 HG3 PRO A 27 6.003 -0.506 3.734 1.00 2.44 H new ATOM 0 HD2 PRO A 27 8.508 1.199 3.923 1.00 2.12 H new ATOM 0 HD3 PRO A 27 8.203 -0.181 2.886 1.00 2.12 H new ATOM 483 N GLN A 28 5.479 4.579 2.336 1.00 1.96 N ATOM 484 CA GLN A 28 5.710 6.016 2.429 1.00 2.29 C ATOM 485 C GLN A 28 4.469 6.754 2.923 1.00 3.32 C ATOM 486 O GLN A 28 4.420 7.984 2.892 1.00 3.84 O ATOM 487 CB GLN A 28 6.132 6.589 1.073 1.00 2.02 C ATOM 488 CG GLN A 28 6.977 5.649 0.230 1.00 1.77 C ATOM 489 CD GLN A 28 7.743 6.367 -0.865 1.00 2.47 C ATOM 490 OE1 GLN A 28 7.229 7.506 -1.302 1.00 3.10 O flip ATOM 491 NE2 GLN A 28 8.804 5.916 -1.294 1.00 3.03 N flip ATOM 0 H GLN A 28 4.748 4.302 1.681 1.00 1.96 H new ATOM 0 HA GLN A 28 6.513 6.163 3.151 1.00 2.29 H new ATOM 0 HB2 GLN A 28 5.237 6.856 0.511 1.00 2.02 H new ATOM 0 HB3 GLN A 28 6.691 7.510 1.239 1.00 2.02 H new ATOM 0 HG2 GLN A 28 7.681 5.124 0.875 1.00 1.77 H new ATOM 0 HG3 GLN A 28 6.333 4.893 -0.220 1.00 1.77 H new ATOM 0 HE21 GLN A 28 9.167 5.034 -0.931 1.00 3.03 H new ATOM 0 HE22 GLN A 28 9.321 6.424 -2.012 1.00 3.03 H new ATOM 500 N GLY A 29 3.473 6.012 3.379 1.00 3.92 N ATOM 501 CA GLY A 29 2.242 6.631 3.821 1.00 5.14 C ATOM 502 C GLY A 29 1.827 6.182 5.205 1.00 5.87 C ATOM 503 O GLY A 29 1.201 6.982 5.928 1.00 6.29 O ATOM 504 OXT GLY A 29 2.125 5.027 5.582 1.00 6.29 O ATOM 0 H GLY A 29 3.494 4.995 3.451 1.00 3.92 H new ATOM 0 HA2 GLY A 29 2.363 7.714 3.816 1.00 5.14 H new ATOM 0 HA3 GLY A 29 1.447 6.395 3.113 1.00 5.14 H new TER 508 GLY A 29