USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=7 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= 0.366 USER MOD Set 1.2: A 28 GLN : amide:sc= 0.54 K(o=0.91,f=-0.64!) USER MOD Single : A 1 ARG N :NH3+ 169:sc= -0.0597 (180deg=-0.28) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc=-0.00702 K(o=-0.007,f=-0.74) USER MOD Single : A 8 LYS NZ :NH3+ 168:sc= -0.0441 (180deg=-0.204) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -0.0185 (180deg=-0.199) USER MOD Single : A 18 THR OG1 : rot -124:sc= -1.18! USER MOD Single : A 19 SER OG : rot 50:sc= -0.243 USER MOD Single : A 20 HIS : no HD1:sc= -0.0883 X(o=-0.088,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 152:sc= -0.768 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.944 2.649 -2.591 1.00 3.61 N ATOM 2 CA ARG A 1 -10.235 2.393 -1.917 1.00 3.31 C ATOM 3 C ARG A 1 -10.143 1.129 -1.052 1.00 2.57 C ATOM 4 O ARG A 1 -11.135 0.431 -0.837 1.00 3.03 O ATOM 5 CB ARG A 1 -11.351 2.254 -2.958 1.00 4.11 C ATOM 6 CG ARG A 1 -12.748 2.284 -2.364 1.00 4.75 C ATOM 7 CD ARG A 1 -13.807 2.026 -3.417 1.00 5.42 C ATOM 8 NE ARG A 1 -15.138 1.942 -2.828 1.00 5.64 N ATOM 9 CZ ARG A 1 -16.166 1.330 -3.402 1.00 6.43 C ATOM 10 NH1 ARG A 1 -16.034 0.789 -4.605 1.00 7.05 N ATOM 11 NH2 ARG A 1 -17.331 1.269 -2.774 1.00 6.88 N ATOM 0 H1 ARG A 1 -9.069 3.389 -3.311 1.00 3.61 H new ATOM 0 H2 ARG A 1 -8.243 2.963 -1.890 1.00 3.61 H new ATOM 0 H3 ARG A 1 -8.611 1.775 -3.047 1.00 3.61 H new ATOM 0 HA ARG A 1 -10.468 3.236 -1.267 1.00 3.31 H new ATOM 0 HB2 ARG A 1 -11.258 3.059 -3.687 1.00 4.11 H new ATOM 0 HB3 ARG A 1 -11.216 1.318 -3.499 1.00 4.11 H new ATOM 0 HG2 ARG A 1 -12.826 1.534 -1.577 1.00 4.75 H new ATOM 0 HG3 ARG A 1 -12.925 3.253 -1.898 1.00 4.75 H new ATOM 0 HD2 ARG A 1 -13.786 2.825 -4.159 1.00 5.42 H new ATOM 0 HD3 ARG A 1 -13.581 1.098 -3.942 1.00 5.42 H new ATOM 0 HE ARG A 1 -15.288 2.380 -1.919 1.00 5.64 H new ATOM 0 HH11 ARG A 1 -15.140 0.842 -5.093 1.00 7.05 H new ATOM 0 HH12 ARG A 1 -16.827 0.319 -5.043 1.00 7.05 H new ATOM 0 HH21 ARG A 1 -17.436 1.692 -1.852 1.00 6.88 H new ATOM 0 HH22 ARG A 1 -18.123 0.799 -3.213 1.00 6.88 H new ATOM 27 N LYS A 2 -8.935 0.841 -0.563 1.00 2.07 N ATOM 28 CA LYS A 2 -8.698 -0.295 0.329 1.00 1.95 C ATOM 29 C LYS A 2 -9.087 -1.625 -0.317 1.00 1.65 C ATOM 30 O LYS A 2 -9.875 -2.388 0.240 1.00 1.89 O ATOM 31 CB LYS A 2 -9.468 -0.108 1.640 1.00 2.32 C ATOM 32 CG LYS A 2 -8.974 1.056 2.480 1.00 2.94 C ATOM 33 CD LYS A 2 -9.999 1.471 3.526 1.00 3.78 C ATOM 34 CE LYS A 2 -10.315 0.339 4.490 1.00 4.77 C ATOM 35 NZ LYS A 2 -11.303 0.750 5.522 1.00 5.53 N ATOM 0 H LYS A 2 -8.098 1.385 -0.773 1.00 2.07 H new ATOM 0 HA LYS A 2 -7.628 -0.328 0.534 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -10.523 0.042 1.412 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -9.396 -1.024 2.227 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -8.042 0.779 2.973 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -8.752 1.904 1.832 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -9.622 2.328 4.084 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -10.915 1.792 3.030 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -10.704 -0.514 3.934 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -9.397 0.010 4.977 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -11.492 -0.050 6.160 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -10.921 1.547 6.070 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -12.188 1.040 5.059 1.00 5.53 H new ATOM 49 N CYS A 3 -8.525 -1.906 -1.485 1.00 1.55 N ATOM 50 CA CYS A 3 -8.760 -3.178 -2.163 1.00 1.38 C ATOM 51 C CYS A 3 -7.794 -4.254 -1.650 1.00 1.24 C ATOM 52 O CYS A 3 -7.250 -5.041 -2.426 1.00 2.20 O ATOM 53 CB CYS A 3 -8.624 -3.011 -3.685 1.00 1.52 C ATOM 54 SG CYS A 3 -6.935 -2.647 -4.289 1.00 1.84 S ATOM 0 H CYS A 3 -7.902 -1.271 -1.985 1.00 1.55 H new ATOM 0 HA CYS A 3 -9.777 -3.500 -1.941 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -8.974 -3.924 -4.166 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -9.287 -2.207 -4.006 1.00 1.52 H new ATOM 59 N ASN A 4 -7.594 -4.269 -0.330 1.00 0.70 N ATOM 60 CA ASN A 4 -6.706 -5.224 0.337 1.00 0.87 C ATOM 61 C ASN A 4 -5.244 -4.996 -0.046 1.00 0.68 C ATOM 62 O ASN A 4 -4.614 -4.022 0.385 1.00 1.02 O ATOM 63 CB ASN A 4 -7.114 -6.673 0.033 1.00 1.25 C ATOM 64 CG ASN A 4 -8.433 -7.063 0.666 1.00 2.18 C ATOM 65 OD1 ASN A 4 -8.765 -6.625 1.769 1.00 2.90 O ATOM 66 ND2 ASN A 4 -9.202 -7.881 -0.035 1.00 2.72 N ATOM 0 H ASN A 4 -8.046 -3.615 0.309 1.00 0.70 H new ATOM 0 HA ASN A 4 -6.806 -5.055 1.409 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.182 -6.806 -1.047 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -6.334 -7.346 0.388 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -10.107 -8.172 0.334 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -8.889 -8.221 -0.945 1.00 2.72 H new ATOM 73 N PHE A 5 -4.717 -5.887 -0.870 1.00 0.48 N ATOM 74 CA PHE A 5 -3.323 -5.840 -1.276 1.00 0.38 C ATOM 75 C PHE A 5 -3.128 -4.822 -2.392 1.00 0.34 C ATOM 76 O PHE A 5 -4.037 -4.597 -3.192 1.00 0.42 O ATOM 77 CB PHE A 5 -2.863 -7.234 -1.710 1.00 0.52 C ATOM 78 CG PHE A 5 -3.834 -7.941 -2.619 1.00 0.80 C ATOM 79 CD1 PHE A 5 -4.856 -8.717 -2.102 1.00 1.16 C ATOM 80 CD2 PHE A 5 -3.718 -7.828 -3.995 1.00 1.02 C ATOM 81 CE1 PHE A 5 -5.743 -9.367 -2.935 1.00 1.54 C ATOM 82 CE2 PHE A 5 -4.601 -8.477 -4.834 1.00 1.41 C ATOM 83 CZ PHE A 5 -5.634 -9.242 -4.287 1.00 1.62 C ATOM 0 H PHE A 5 -5.243 -6.661 -1.275 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.713 -5.524 -0.430 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -1.902 -7.147 -2.218 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.700 -7.845 -0.822 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -4.961 -8.815 -1.032 1.00 1.16 H new ATOM 0 HD2 PHE A 5 -2.927 -7.225 -4.416 1.00 1.02 H new ATOM 0 HE1 PHE A 5 -6.527 -9.978 -2.513 1.00 1.54 H new ATOM 0 HE2 PHE A 5 -4.494 -8.394 -5.905 1.00 1.41 H new ATOM 0 HZ PHE A 5 -6.345 -9.733 -4.935 1.00 1.62 H new ATOM 93 N LEU A 6 -1.938 -4.217 -2.436 1.00 0.36 N ATOM 94 CA LEU A 6 -1.652 -3.116 -3.350 1.00 0.46 C ATOM 95 C LEU A 6 -2.713 -2.025 -3.208 1.00 0.51 C ATOM 96 O LEU A 6 -3.156 -1.435 -4.194 1.00 0.70 O ATOM 97 CB LEU A 6 -1.556 -3.598 -4.809 1.00 0.50 C ATOM 98 CG LEU A 6 -0.413 -4.578 -5.128 1.00 0.54 C ATOM 99 CD1 LEU A 6 0.878 -4.162 -4.449 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.780 -5.997 -4.740 1.00 0.60 C ATOM 0 H LEU A 6 -1.152 -4.477 -1.841 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.680 -2.701 -3.082 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.500 -4.074 -5.075 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.447 -2.724 -5.452 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.255 -4.549 -6.206 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.665 -4.875 -4.695 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.167 -3.169 -4.794 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.731 -4.142 -3.369 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.048 -6.665 -4.978 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.985 -6.040 -3.670 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.667 -6.307 -5.292 1.00 0.60 H new ATOM 112 N CYS A 7 -3.100 -1.758 -1.964 1.00 0.44 N ATOM 113 CA CYS A 7 -4.166 -0.805 -1.678 1.00 0.51 C ATOM 114 C CYS A 7 -4.064 -0.261 -0.258 1.00 0.51 C ATOM 115 O CYS A 7 -4.301 0.922 -0.028 1.00 0.75 O ATOM 116 CB CYS A 7 -5.531 -1.451 -1.882 1.00 0.54 C ATOM 117 SG CYS A 7 -6.402 -0.910 -3.388 1.00 1.35 S ATOM 0 H CYS A 7 -2.689 -2.190 -1.136 1.00 0.44 H new ATOM 0 HA CYS A 7 -4.053 0.027 -2.373 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.406 -2.533 -1.918 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -6.156 -1.232 -1.017 1.00 0.54 H new ATOM 122 N LYS A 8 -3.749 -1.135 0.691 1.00 0.44 N ATOM 123 CA LYS A 8 -3.502 -0.716 2.069 1.00 0.43 C ATOM 124 C LYS A 8 -2.600 -1.722 2.769 1.00 0.55 C ATOM 125 O LYS A 8 -1.764 -1.362 3.602 1.00 1.05 O ATOM 126 CB LYS A 8 -4.818 -0.563 2.842 1.00 0.47 C ATOM 127 CG LYS A 8 -4.622 -0.076 4.272 1.00 0.60 C ATOM 128 CD LYS A 8 -5.942 0.217 4.971 1.00 0.84 C ATOM 129 CE LYS A 8 -6.788 -1.033 5.154 1.00 1.55 C ATOM 130 NZ LYS A 8 -6.093 -2.072 5.963 1.00 2.26 N ATOM 0 H LYS A 8 -3.658 -2.139 0.533 1.00 0.44 H new ATOM 0 HA LYS A 8 -3.005 0.254 2.045 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.464 0.137 2.312 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.335 -1.522 2.860 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.074 -0.829 4.838 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.010 0.826 4.265 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -5.743 0.664 5.945 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.502 0.951 4.392 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -7.727 -0.766 5.639 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -7.040 -1.445 4.177 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -6.771 -2.813 6.233 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -5.325 -2.493 5.402 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -5.697 -1.637 6.820 1.00 2.26 H new ATOM 144 N LEU A 9 -2.778 -2.985 2.413 1.00 0.36 N ATOM 145 CA LEU A 9 -1.994 -4.072 2.984 1.00 0.54 C ATOM 146 C LEU A 9 -0.602 -4.057 2.390 1.00 0.71 C ATOM 147 O LEU A 9 0.355 -3.715 3.062 1.00 1.52 O ATOM 148 CB LEU A 9 -2.664 -5.424 2.730 1.00 0.55 C ATOM 149 CG LEU A 9 -3.775 -5.812 3.715 1.00 0.77 C ATOM 150 CD1 LEU A 9 -4.935 -4.831 3.657 1.00 1.04 C ATOM 151 CD2 LEU A 9 -4.259 -7.223 3.430 1.00 1.17 C ATOM 0 H LEU A 9 -3.467 -3.286 1.723 1.00 0.36 H new ATOM 0 HA LEU A 9 -1.930 -3.927 4.062 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.082 -5.418 1.723 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -1.897 -6.198 2.752 1.00 0.55 H new ATOM 0 HG LEU A 9 -3.360 -5.776 4.722 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -5.704 -5.135 4.367 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -4.580 -3.832 3.912 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.353 -4.821 2.651 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -5.047 -7.487 4.135 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -4.649 -7.275 2.414 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -3.429 -7.921 3.536 1.00 1.17 H new ATOM 163 N LYS A 10 -0.497 -4.432 1.128 1.00 0.46 N ATOM 164 CA LYS A 10 0.739 -4.241 0.390 1.00 0.57 C ATOM 165 C LYS A 10 0.625 -2.982 -0.437 1.00 0.77 C ATOM 166 O LYS A 10 -0.453 -2.389 -0.528 1.00 1.83 O ATOM 167 CB LYS A 10 1.045 -5.429 -0.520 1.00 0.67 C ATOM 168 CG LYS A 10 1.359 -6.703 0.237 1.00 1.07 C ATOM 169 CD LYS A 10 1.808 -7.825 -0.690 1.00 1.20 C ATOM 170 CE LYS A 10 0.741 -8.178 -1.715 1.00 1.11 C ATOM 171 NZ LYS A 10 1.181 -9.269 -2.621 1.00 1.42 N ATOM 0 H LYS A 10 -1.249 -4.869 0.594 1.00 0.46 H new ATOM 0 HA LYS A 10 1.557 -4.156 1.105 1.00 0.57 H new ATOM 0 HB2 LYS A 10 0.191 -5.605 -1.174 1.00 0.67 H new ATOM 0 HB3 LYS A 10 1.891 -5.178 -1.160 1.00 0.67 H new ATOM 0 HG2 LYS A 10 2.141 -6.505 0.971 1.00 1.07 H new ATOM 0 HG3 LYS A 10 0.476 -7.022 0.790 1.00 1.07 H new ATOM 0 HD2 LYS A 10 2.721 -7.526 -1.205 1.00 1.20 H new ATOM 0 HD3 LYS A 10 2.050 -8.709 -0.099 1.00 1.20 H new ATOM 0 HE2 LYS A 10 -0.171 -8.480 -1.200 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.497 -7.294 -2.304 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.425 -9.479 -3.304 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 2.037 -8.972 -3.132 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 1.389 -10.121 -2.063 1.00 1.42 H new ATOM 185 N GLU A 11 1.715 -2.592 -1.059 1.00 0.65 N ATOM 186 CA GLU A 11 1.722 -1.369 -1.840 1.00 0.62 C ATOM 187 C GLU A 11 2.567 -1.529 -3.088 1.00 0.73 C ATOM 188 O GLU A 11 3.207 -2.561 -3.287 1.00 1.08 O ATOM 189 CB GLU A 11 2.193 -0.184 -0.998 1.00 1.17 C ATOM 190 CG GLU A 11 3.683 -0.140 -0.727 1.00 2.19 C ATOM 191 CD GLU A 11 4.441 0.677 -1.755 1.00 3.07 C ATOM 192 OE1 GLU A 11 4.171 1.894 -1.866 1.00 3.61 O ATOM 193 OE2 GLU A 11 5.347 0.118 -2.418 1.00 3.65 O ATOM 0 H GLU A 11 2.602 -3.096 -1.042 1.00 0.65 H new ATOM 0 HA GLU A 11 0.699 -1.164 -2.156 1.00 0.62 H new ATOM 0 HB2 GLU A 11 1.904 0.738 -1.502 1.00 1.17 H new ATOM 0 HB3 GLU A 11 1.666 -0.204 -0.044 1.00 1.17 H new ATOM 0 HG2 GLU A 11 3.856 0.280 0.264 1.00 2.19 H new ATOM 0 HG3 GLU A 11 4.076 -1.157 -0.715 1.00 2.19 H new ATOM 200 N LYS A 12 2.577 -0.492 -3.908 1.00 0.81 N ATOM 201 CA LYS A 12 3.183 -0.555 -5.225 1.00 1.17 C ATOM 202 C LYS A 12 3.713 0.816 -5.647 1.00 1.32 C ATOM 203 O LYS A 12 3.370 1.320 -6.718 1.00 2.11 O ATOM 204 CB LYS A 12 2.161 -1.097 -6.241 1.00 1.38 C ATOM 205 CG LYS A 12 0.698 -0.785 -5.907 1.00 1.40 C ATOM 206 CD LYS A 12 0.392 0.705 -5.874 1.00 1.23 C ATOM 207 CE LYS A 12 0.342 1.311 -7.268 1.00 1.45 C ATOM 208 NZ LYS A 12 -0.817 0.811 -8.056 1.00 1.86 N ATOM 0 H LYS A 12 2.167 0.414 -3.680 1.00 0.81 H new ATOM 0 HA LYS A 12 4.034 -1.236 -5.192 1.00 1.17 H new ATOM 0 HB2 LYS A 12 2.391 -0.684 -7.223 1.00 1.38 H new ATOM 0 HB3 LYS A 12 2.280 -2.178 -6.314 1.00 1.38 H new ATOM 0 HG2 LYS A 12 0.054 -1.265 -6.644 1.00 1.40 H new ATOM 0 HG3 LYS A 12 0.453 -1.221 -4.938 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -0.563 0.867 -5.374 1.00 1.23 H new ATOM 0 HD3 LYS A 12 1.152 1.217 -5.284 1.00 1.23 H new ATOM 0 HE2 LYS A 12 0.284 2.397 -7.189 1.00 1.45 H new ATOM 0 HE3 LYS A 12 1.266 1.079 -7.797 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -0.973 1.432 -8.876 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -0.621 -0.156 -8.386 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -1.668 0.807 -7.458 1.00 1.86 H new ATOM 222 N LEU A 13 4.546 1.403 -4.789 1.00 1.21 N ATOM 223 CA LEU A 13 5.133 2.723 -5.027 1.00 1.25 C ATOM 224 C LEU A 13 4.038 3.789 -4.972 1.00 1.08 C ATOM 225 O LEU A 13 3.692 4.402 -5.984 1.00 1.49 O ATOM 226 CB LEU A 13 5.867 2.751 -6.382 1.00 1.56 C ATOM 227 CG LEU A 13 7.087 3.680 -6.475 1.00 1.95 C ATOM 228 CD1 LEU A 13 7.818 3.456 -7.789 1.00 2.30 C ATOM 229 CD2 LEU A 13 6.685 5.141 -6.348 1.00 2.53 C ATOM 0 H LEU A 13 4.834 0.977 -3.908 1.00 1.21 H new ATOM 0 HA LEU A 13 5.866 2.936 -4.249 1.00 1.25 H new ATOM 0 HB2 LEU A 13 6.190 1.737 -6.617 1.00 1.56 H new ATOM 0 HB3 LEU A 13 5.153 3.045 -7.152 1.00 1.56 H new ATOM 0 HG LEU A 13 7.752 3.440 -5.646 1.00 1.95 H new ATOM 0 HD11 LEU A 13 8.681 4.120 -7.843 1.00 2.30 H new ATOM 0 HD12 LEU A 13 8.153 2.420 -7.847 1.00 2.30 H new ATOM 0 HD13 LEU A 13 7.145 3.667 -8.620 1.00 2.30 H new ATOM 0 HD21 LEU A 13 7.572 5.770 -6.418 1.00 2.53 H new ATOM 0 HD22 LEU A 13 5.993 5.399 -7.150 1.00 2.53 H new ATOM 0 HD23 LEU A 13 6.201 5.303 -5.385 1.00 2.53 H new ATOM 241 N ARG A 14 3.469 3.991 -3.788 1.00 0.85 N ATOM 242 CA ARG A 14 2.416 4.987 -3.624 1.00 0.78 C ATOM 243 C ARG A 14 2.817 6.106 -2.672 1.00 0.70 C ATOM 244 O ARG A 14 3.556 7.009 -3.064 1.00 1.17 O ATOM 245 CB ARG A 14 1.122 4.343 -3.150 1.00 0.82 C ATOM 246 CG ARG A 14 0.213 3.872 -4.271 1.00 1.09 C ATOM 247 CD ARG A 14 -0.353 5.035 -5.072 1.00 1.35 C ATOM 248 NE ARG A 14 -1.358 4.587 -6.033 1.00 1.91 N ATOM 249 CZ ARG A 14 -2.332 5.355 -6.513 1.00 2.53 C ATOM 250 NH1 ARG A 14 -2.426 6.627 -6.150 1.00 2.74 N ATOM 251 NH2 ARG A 14 -3.214 4.846 -7.365 1.00 3.29 N ATOM 0 H ARG A 14 3.715 3.485 -2.937 1.00 0.85 H new ATOM 0 HA ARG A 14 2.256 5.430 -4.607 1.00 0.78 H new ATOM 0 HB2 ARG A 14 1.365 3.493 -2.513 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.578 5.058 -2.533 1.00 0.82 H new ATOM 0 HG2 ARG A 14 0.769 3.211 -4.935 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -0.606 3.287 -3.852 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -0.797 5.763 -4.393 1.00 1.35 H new ATOM 0 HD3 ARG A 14 0.455 5.542 -5.599 1.00 1.35 H new ATOM 0 HE ARG A 14 -1.309 3.621 -6.357 1.00 1.91 H new ATOM 0 HH11 ARG A 14 -1.748 7.023 -5.498 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -3.176 7.210 -6.523 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -3.143 3.869 -7.649 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -3.962 5.432 -7.735 1.00 3.29 H new ATOM 265 N THR A 15 2.361 6.042 -1.417 1.00 0.64 N ATOM 266 CA THR A 15 2.578 7.140 -0.493 1.00 0.80 C ATOM 267 C THR A 15 2.025 6.882 0.920 1.00 0.76 C ATOM 268 O THR A 15 2.795 6.852 1.880 1.00 1.63 O ATOM 269 CB THR A 15 2.031 8.477 -1.066 1.00 1.58 C ATOM 270 OG1 THR A 15 2.389 9.573 -0.216 1.00 2.32 O ATOM 271 CG2 THR A 15 0.520 8.454 -1.266 1.00 2.42 C ATOM 0 H THR A 15 1.848 5.250 -1.029 1.00 0.64 H new ATOM 0 HA THR A 15 3.659 7.220 -0.383 1.00 0.80 H new ATOM 0 HB THR A 15 2.490 8.607 -2.046 1.00 1.58 H new ATOM 0 HG1 THR A 15 2.038 10.407 -0.592 1.00 2.32 H new ATOM 0 HG21 THR A 15 0.192 9.412 -1.668 1.00 2.42 H new ATOM 0 HG22 THR A 15 0.257 7.659 -1.964 1.00 2.42 H new ATOM 0 HG23 THR A 15 0.029 8.274 -0.310 1.00 2.42 H new ATOM 279 N VAL A 16 0.714 6.661 1.058 1.00 0.50 N ATOM 280 CA VAL A 16 0.090 6.680 2.384 1.00 0.96 C ATOM 281 C VAL A 16 -0.904 5.541 2.583 1.00 0.62 C ATOM 282 O VAL A 16 -0.658 4.645 3.378 1.00 0.69 O ATOM 283 CB VAL A 16 -0.640 8.013 2.667 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.263 7.986 4.056 1.00 2.68 C ATOM 285 CG2 VAL A 16 0.302 9.202 2.532 1.00 2.46 C ATOM 0 H VAL A 16 0.076 6.471 0.285 1.00 0.50 H new ATOM 0 HA VAL A 16 0.917 6.559 3.084 1.00 0.96 H new ATOM 0 HB VAL A 16 -1.430 8.128 1.925 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -1.774 8.930 4.244 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.979 7.167 4.118 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -0.482 7.842 4.802 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -0.243 10.123 2.737 1.00 2.46 H new ATOM 0 HG22 VAL A 16 1.122 9.099 3.243 1.00 2.46 H new ATOM 0 HG23 VAL A 16 0.702 9.236 1.519 1.00 2.46 H new ATOM 295 N ILE A 17 -2.038 5.581 1.884 1.00 0.54 N ATOM 296 CA ILE A 17 -3.076 4.575 2.099 1.00 0.52 C ATOM 297 C ILE A 17 -2.615 3.222 1.583 1.00 0.50 C ATOM 298 O ILE A 17 -2.722 2.211 2.275 1.00 0.63 O ATOM 299 CB ILE A 17 -4.434 4.959 1.452 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.390 3.759 1.437 1.00 1.03 C ATOM 301 CG2 ILE A 17 -4.246 5.497 0.041 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.753 3.231 2.809 1.00 0.96 C ATOM 0 H ILE A 17 -2.259 6.284 1.178 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.241 4.521 3.175 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.873 5.750 2.061 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -6.305 4.045 0.918 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -4.934 2.954 0.860 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -5.217 5.756 -0.382 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -3.615 6.385 0.071 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -3.772 4.736 -0.578 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.431 2.384 2.705 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -4.849 2.910 3.326 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -6.240 4.018 3.384 1.00 0.96 H new ATOM 314 N THR A 18 -2.089 3.218 0.375 1.00 0.57 N ATOM 315 CA THR A 18 -1.561 2.013 -0.213 1.00 0.73 C ATOM 316 C THR A 18 -0.371 1.534 0.601 1.00 0.85 C ATOM 317 O THR A 18 -0.319 0.387 1.041 1.00 1.38 O ATOM 318 CB THR A 18 -1.135 2.267 -1.660 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.092 3.124 -2.297 1.00 1.01 O ATOM 320 CG2 THR A 18 -1.028 0.964 -2.428 1.00 1.26 C ATOM 0 H THR A 18 -2.018 4.044 -0.219 1.00 0.57 H new ATOM 0 HA THR A 18 -2.336 1.247 -0.211 1.00 0.73 H new ATOM 0 HB THR A 18 -0.156 2.746 -1.655 1.00 0.92 H new ATOM 0 HG1 THR A 18 -2.434 2.689 -3.106 1.00 1.01 H new ATOM 0 HG21 THR A 18 -0.724 1.170 -3.454 1.00 1.26 H new ATOM 0 HG22 THR A 18 -0.287 0.321 -1.952 1.00 1.26 H new ATOM 0 HG23 THR A 18 -1.996 0.463 -2.430 1.00 1.26 H new ATOM 328 N SER A 19 0.575 2.435 0.822 1.00 0.55 N ATOM 329 CA SER A 19 1.711 2.139 1.673 1.00 0.65 C ATOM 330 C SER A 19 1.389 2.478 3.131 1.00 0.57 C ATOM 331 O SER A 19 2.083 3.263 3.779 1.00 0.68 O ATOM 332 CB SER A 19 2.936 2.910 1.189 1.00 0.82 C ATOM 333 OG SER A 19 4.089 2.536 1.917 1.00 1.58 O ATOM 0 H SER A 19 0.576 3.374 0.424 1.00 0.55 H new ATOM 0 HA SER A 19 1.930 1.073 1.618 1.00 0.65 H new ATOM 0 HB2 SER A 19 3.094 2.720 0.127 1.00 0.82 H new ATOM 0 HB3 SER A 19 2.763 3.981 1.299 1.00 0.82 H new ATOM 0 HG SER A 19 4.166 1.559 1.928 1.00 1.58 H new ATOM 339 N HIS A 20 0.310 1.898 3.630 1.00 0.50 N ATOM 340 CA HIS A 20 -0.100 2.087 5.018 1.00 0.48 C ATOM 341 C HIS A 20 0.507 0.987 5.875 1.00 0.47 C ATOM 342 O HIS A 20 1.245 1.254 6.819 1.00 0.71 O ATOM 343 CB HIS A 20 -1.630 2.073 5.131 1.00 0.51 C ATOM 344 CG HIS A 20 -2.155 2.499 6.469 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.850 3.673 6.667 1.00 1.51 N ATOM 346 CD2 HIS A 20 -2.109 1.887 7.676 1.00 1.50 C ATOM 347 CE1 HIS A 20 -3.204 3.763 7.935 1.00 1.65 C ATOM 348 NE2 HIS A 20 -2.768 2.692 8.570 1.00 1.62 N ATOM 0 H HIS A 20 -0.304 1.287 3.092 1.00 0.50 H new ATOM 0 HA HIS A 20 0.256 3.055 5.370 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -2.045 2.729 4.366 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.989 1.066 4.917 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -1.640 0.939 7.895 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -3.758 4.577 8.379 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -2.899 2.495 9.562 1.00 1.62 H new ATOM 357 N ILE A 21 0.176 -0.253 5.546 1.00 0.43 N ATOM 358 CA ILE A 21 0.815 -1.397 6.170 1.00 0.57 C ATOM 359 C ILE A 21 2.052 -1.756 5.362 1.00 0.70 C ATOM 360 O ILE A 21 3.107 -2.085 5.915 1.00 1.77 O ATOM 361 CB ILE A 21 -0.133 -2.616 6.239 1.00 0.75 C ATOM 362 CG1 ILE A 21 -1.418 -2.246 6.984 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.557 -3.794 6.916 1.00 1.22 C ATOM 364 CD1 ILE A 21 -2.450 -3.355 7.005 1.00 2.22 C ATOM 0 H ILE A 21 -0.531 -0.490 4.850 1.00 0.43 H new ATOM 0 HA ILE A 21 1.083 -1.133 7.193 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.393 -2.911 5.222 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -1.168 -1.975 8.010 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -1.856 -1.363 6.519 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -0.126 -4.642 6.955 1.00 1.22 H new ATOM 0 HG22 ILE A 21 1.446 -4.070 6.349 1.00 1.22 H new ATOM 0 HG23 ILE A 21 0.845 -3.513 7.929 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -3.333 -3.020 7.550 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -2.730 -3.611 5.983 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -2.031 -4.233 7.497 1.00 2.22 H new ATOM 376 N ASP A 22 1.887 -1.659 4.042 1.00 0.64 N ATOM 377 CA ASP A 22 2.948 -1.896 3.063 1.00 0.61 C ATOM 378 C ASP A 22 3.304 -3.369 2.993 1.00 0.59 C ATOM 379 O ASP A 22 2.962 -4.152 3.878 1.00 0.70 O ATOM 380 CB ASP A 22 4.209 -1.089 3.401 1.00 0.83 C ATOM 381 CG ASP A 22 5.176 -0.926 2.246 1.00 1.46 C ATOM 382 OD1 ASP A 22 5.808 -1.923 1.864 1.00 1.93 O ATOM 383 OD2 ASP A 22 5.269 0.184 1.686 1.00 2.12 O ATOM 0 H ASP A 22 0.995 -1.409 3.616 1.00 0.64 H new ATOM 0 HA ASP A 22 2.568 -1.571 2.095 1.00 0.61 H new ATOM 0 HB2 ASP A 22 3.910 -0.101 3.751 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.727 -1.577 4.227 1.00 0.83 H new ATOM 388 N LYS A 23 3.995 -3.744 1.942 1.00 0.60 N ATOM 389 CA LYS A 23 4.491 -5.091 1.817 1.00 0.70 C ATOM 390 C LYS A 23 5.644 -5.323 2.796 1.00 0.74 C ATOM 391 O LYS A 23 5.734 -6.395 3.402 1.00 1.03 O ATOM 392 CB LYS A 23 4.892 -5.396 0.360 1.00 0.89 C ATOM 393 CG LYS A 23 5.600 -4.255 -0.371 1.00 1.00 C ATOM 394 CD LYS A 23 7.075 -4.174 -0.017 1.00 1.32 C ATOM 395 CE LYS A 23 7.739 -2.954 -0.634 1.00 1.39 C ATOM 396 NZ LYS A 23 9.202 -2.946 -0.375 1.00 1.96 N ATOM 0 H LYS A 23 4.226 -3.132 1.160 1.00 0.60 H new ATOM 0 HA LYS A 23 3.694 -5.788 2.077 1.00 0.70 H new ATOM 0 HB2 LYS A 23 5.544 -6.270 0.354 1.00 0.89 H new ATOM 0 HB3 LYS A 23 3.995 -5.663 -0.199 1.00 0.89 H new ATOM 0 HG2 LYS A 23 5.494 -4.394 -1.447 1.00 1.00 H new ATOM 0 HG3 LYS A 23 5.116 -3.311 -0.122 1.00 1.00 H new ATOM 0 HD2 LYS A 23 7.187 -4.139 1.067 1.00 1.32 H new ATOM 0 HD3 LYS A 23 7.581 -5.076 -0.361 1.00 1.32 H new ATOM 0 HE2 LYS A 23 7.558 -2.943 -1.709 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.290 -2.048 -0.226 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 9.687 -2.435 -1.140 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 9.391 -2.473 0.532 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 9.553 -3.924 -0.335 1.00 1.96 H new ATOM 410 N VAL A 24 6.488 -4.296 2.996 1.00 0.82 N ATOM 411 CA VAL A 24 7.681 -4.412 3.863 1.00 1.06 C ATOM 412 C VAL A 24 8.155 -3.011 4.287 1.00 1.27 C ATOM 413 O VAL A 24 9.323 -2.798 4.606 1.00 2.02 O ATOM 414 CB VAL A 24 8.891 -5.153 3.194 1.00 1.63 C ATOM 415 CG1 VAL A 24 9.919 -5.563 4.241 1.00 2.33 C ATOM 416 CG2 VAL A 24 8.475 -6.381 2.397 1.00 2.70 C ATOM 0 H VAL A 24 6.369 -3.376 2.571 1.00 0.82 H new ATOM 0 HA VAL A 24 7.365 -5.011 4.717 1.00 1.06 H new ATOM 0 HB VAL A 24 9.329 -4.439 2.496 1.00 1.63 H new ATOM 0 HG11 VAL A 24 10.749 -6.075 3.755 1.00 2.33 H new ATOM 0 HG12 VAL A 24 10.290 -4.676 4.753 1.00 2.33 H new ATOM 0 HG13 VAL A 24 9.454 -6.232 4.965 1.00 2.33 H new ATOM 0 HG21 VAL A 24 9.358 -6.848 1.960 1.00 2.70 H new ATOM 0 HG22 VAL A 24 7.978 -7.092 3.057 1.00 2.70 H new ATOM 0 HG23 VAL A 24 7.791 -6.084 1.602 1.00 2.70 H new ATOM 426 N LEU A 25 7.233 -2.057 4.257 1.00 1.55 N ATOM 427 CA LEU A 25 7.507 -0.669 4.645 1.00 2.24 C ATOM 428 C LEU A 25 8.482 0.010 3.675 1.00 1.74 C ATOM 429 O LEU A 25 9.675 0.145 3.963 1.00 1.88 O ATOM 430 CB LEU A 25 8.042 -0.599 6.084 1.00 3.36 C ATOM 431 CG LEU A 25 8.314 0.811 6.619 1.00 4.37 C ATOM 432 CD1 LEU A 25 7.028 1.619 6.673 1.00 4.95 C ATOM 433 CD2 LEU A 25 8.959 0.743 7.993 1.00 5.09 C ATOM 0 H LEU A 25 6.270 -2.219 3.963 1.00 1.55 H new ATOM 0 HA LEU A 25 6.563 -0.127 4.598 1.00 2.24 H new ATOM 0 HB2 LEU A 25 7.325 -1.087 6.744 1.00 3.36 H new ATOM 0 HB3 LEU A 25 8.967 -1.174 6.138 1.00 3.36 H new ATOM 0 HG LEU A 25 9.004 1.310 5.939 1.00 4.37 H new ATOM 0 HD11 LEU A 25 7.241 2.617 7.055 1.00 4.95 H new ATOM 0 HD12 LEU A 25 6.605 1.697 5.672 1.00 4.95 H new ATOM 0 HD13 LEU A 25 6.314 1.123 7.331 1.00 4.95 H new ATOM 0 HD21 LEU A 25 9.145 1.753 8.358 1.00 5.09 H new ATOM 0 HD22 LEU A 25 8.292 0.225 8.683 1.00 5.09 H new ATOM 0 HD23 LEU A 25 9.903 0.202 7.926 1.00 5.09 H new ATOM 445 N ARG A 26 7.972 0.422 2.519 1.00 1.41 N ATOM 446 CA ARG A 26 8.734 1.197 1.564 1.00 1.51 C ATOM 447 C ARG A 26 7.798 2.233 0.907 1.00 1.64 C ATOM 448 O ARG A 26 7.486 2.181 -0.278 1.00 2.00 O ATOM 449 CB ARG A 26 9.398 0.219 0.572 1.00 1.83 C ATOM 450 CG ARG A 26 9.825 0.790 -0.767 1.00 1.85 C ATOM 451 CD ARG A 26 8.881 0.310 -1.857 1.00 1.63 C ATOM 452 NE ARG A 26 9.250 0.819 -3.176 1.00 1.93 N ATOM 453 CZ ARG A 26 8.579 0.554 -4.297 1.00 2.37 C ATOM 454 NH1 ARG A 26 7.405 -0.053 -4.243 1.00 2.64 N ATOM 455 NH2 ARG A 26 9.058 0.948 -5.470 1.00 2.82 N ATOM 0 H ARG A 26 7.016 0.224 2.223 1.00 1.41 H new ATOM 0 HA ARG A 26 9.538 1.766 2.031 1.00 1.51 H new ATOM 0 HB2 ARG A 26 10.276 -0.210 1.054 1.00 1.83 H new ATOM 0 HB3 ARG A 26 8.704 -0.601 0.386 1.00 1.83 H new ATOM 0 HG2 ARG A 26 9.823 1.879 -0.725 1.00 1.85 H new ATOM 0 HG3 ARG A 26 10.845 0.482 -0.995 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.879 -0.780 -1.878 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.865 0.626 -1.620 1.00 1.63 H new ATOM 0 HE ARG A 26 10.074 1.416 -3.243 1.00 1.93 H new ATOM 0 HH11 ARG A 26 7.010 -0.320 -3.341 1.00 2.64 H new ATOM 0 HH12 ARG A 26 6.895 -0.254 -5.103 1.00 2.64 H new ATOM 0 HH21 ARG A 26 9.942 1.455 -5.516 1.00 2.82 H new ATOM 0 HH22 ARG A 26 8.542 0.744 -6.326 1.00 2.82 H new ATOM 469 N PRO A 27 7.295 3.187 1.703 1.00 1.82 N ATOM 470 CA PRO A 27 6.339 4.180 1.215 1.00 2.18 C ATOM 471 C PRO A 27 6.932 5.109 0.169 1.00 2.21 C ATOM 472 O PRO A 27 8.071 5.568 0.303 1.00 2.91 O ATOM 473 CB PRO A 27 5.955 4.972 2.473 1.00 2.63 C ATOM 474 CG PRO A 27 6.334 4.085 3.603 1.00 2.44 C ATOM 475 CD PRO A 27 7.567 3.367 3.136 1.00 2.12 C ATOM 0 HA PRO A 27 5.493 3.703 0.720 1.00 2.18 H new ATOM 0 HB2 PRO A 27 6.485 5.923 2.520 1.00 2.63 H new ATOM 0 HB3 PRO A 27 4.889 5.200 2.488 1.00 2.63 H new ATOM 0 HG2 PRO A 27 6.531 4.660 4.508 1.00 2.44 H new ATOM 0 HG3 PRO A 27 5.534 3.383 3.839 1.00 2.44 H new ATOM 0 HD2 PRO A 27 8.470 3.953 3.309 1.00 2.12 H new ATOM 0 HD3 PRO A 27 7.702 2.414 3.648 1.00 2.12 H new ATOM 483 N GLN A 28 6.150 5.357 -0.882 1.00 1.96 N ATOM 484 CA GLN A 28 6.491 6.339 -1.911 1.00 2.29 C ATOM 485 C GLN A 28 7.648 5.861 -2.782 1.00 3.32 C ATOM 486 O GLN A 28 8.243 6.640 -3.529 1.00 3.84 O ATOM 487 CB GLN A 28 6.809 7.692 -1.266 1.00 2.02 C ATOM 488 CG GLN A 28 5.661 8.224 -0.428 1.00 1.77 C ATOM 489 CD GLN A 28 6.063 9.353 0.497 1.00 2.47 C ATOM 490 OE1 GLN A 28 7.204 9.421 0.955 1.00 3.10 O ATOM 491 NE2 GLN A 28 5.121 10.235 0.793 1.00 3.03 N ATOM 0 H GLN A 28 5.262 4.882 -1.044 1.00 1.96 H new ATOM 0 HA GLN A 28 5.626 6.459 -2.564 1.00 2.29 H new ATOM 0 HB2 GLN A 28 7.695 7.592 -0.639 1.00 2.02 H new ATOM 0 HB3 GLN A 28 7.050 8.414 -2.046 1.00 2.02 H new ATOM 0 HG2 GLN A 28 4.868 8.572 -1.090 1.00 1.77 H new ATOM 0 HG3 GLN A 28 5.246 7.409 0.165 1.00 1.77 H new ATOM 0 HE21 GLN A 28 4.189 10.140 0.390 1.00 3.03 H new ATOM 0 HE22 GLN A 28 5.328 11.010 1.424 1.00 3.03 H new ATOM 500 N GLY A 29 7.960 4.576 -2.684 1.00 3.92 N ATOM 501 CA GLY A 29 8.973 3.989 -3.534 1.00 5.14 C ATOM 502 C GLY A 29 10.313 3.859 -2.843 1.00 5.87 C ATOM 503 O GLY A 29 10.633 4.710 -1.987 1.00 6.29 O ATOM 504 OXT GLY A 29 11.052 2.902 -3.152 1.00 6.29 O ATOM 0 H GLY A 29 7.526 3.928 -2.027 1.00 3.92 H new ATOM 0 HA2 GLY A 29 8.641 3.004 -3.861 1.00 5.14 H new ATOM 0 HA3 GLY A 29 9.088 4.600 -4.429 1.00 5.14 H new TER 508 GLY A 29