USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 149 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 Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.074) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.253 X(o=-0.25,f=0) USER MOD ----------------------------------------------------------------- ATOM 47 N GLU A 4 -9.444 0.245 2.261 1.00 0.00 N ATOM 48 CA GLU A 4 -8.138 0.529 2.851 1.00 0.00 C ATOM 49 C GLU A 4 -7.195 -0.641 2.704 1.00 0.00 C ATOM 50 O GLU A 4 -5.968 -0.483 2.656 1.00 0.00 O ATOM 51 CB GLU A 4 -8.347 0.896 4.348 1.00 0.00 C ATOM 52 CG GLU A 4 -7.085 1.376 5.142 1.00 0.00 C ATOM 53 CD GLU A 4 -7.154 2.711 5.887 1.00 0.00 C ATOM 54 OE1 GLU A 4 -7.209 2.791 7.107 1.00 0.00 O ATOM 55 OE2 GLU A 4 -7.145 3.798 5.066 1.00 0.00 O ATOM 0 HA GLU A 4 -7.678 1.365 2.325 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.101 1.681 4.403 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.757 0.024 4.857 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.838 0.603 5.870 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.253 1.431 4.440 1.00 0.00 H new ATOM 63 N LEU A 5 -7.742 -1.841 2.651 1.00 0.00 N ATOM 64 CA LEU A 5 -6.934 -3.057 2.599 1.00 0.00 C ATOM 65 C LEU A 5 -6.043 -3.064 1.380 1.00 0.00 C ATOM 66 O LEU A 5 -4.868 -3.443 1.432 1.00 0.00 O ATOM 67 CB LEU A 5 -7.842 -4.319 2.630 1.00 0.00 C ATOM 68 CG LEU A 5 -7.299 -5.598 3.323 1.00 0.00 C ATOM 69 CD1 LEU A 5 -7.496 -5.501 4.842 1.00 0.00 C ATOM 70 CD2 LEU A 5 -7.962 -6.884 2.797 1.00 0.00 C ATOM 0 H LEU A 5 -8.749 -2.006 2.643 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.293 -3.076 3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.776 -4.045 3.121 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.088 -4.577 1.600 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.237 -5.658 3.087 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.111 -6.404 5.317 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.959 -4.633 5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.558 -5.398 5.065 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.545 -7.747 3.316 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.036 -6.838 2.975 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.775 -6.979 1.727 1.00 0.00 H new ATOM 82 N ARG A 6 -6.593 -2.650 0.254 1.00 0.00 N ATOM 83 CA ARG A 6 -5.865 -2.650 -1.013 1.00 0.00 C ATOM 84 C ARG A 6 -4.765 -1.616 -1.008 1.00 0.00 C ATOM 85 O ARG A 6 -3.718 -1.774 -1.647 1.00 0.00 O ATOM 86 CB ARG A 6 -6.871 -2.402 -2.171 1.00 0.00 C ATOM 87 CG ARG A 6 -7.929 -3.519 -2.369 1.00 0.00 C ATOM 88 CD ARG A 6 -8.113 -3.907 -3.842 1.00 0.00 C ATOM 89 NE ARG A 6 -9.453 -3.442 -4.283 1.00 0.00 N ATOM 90 CZ ARG A 6 -10.228 -4.054 -5.169 1.00 0.00 C ATOM 91 NH1 ARG A 6 -9.915 -5.159 -5.778 1.00 0.00 N ATOM 92 NH2 ARG A 6 -11.364 -3.513 -5.437 1.00 0.00 N ATOM 0 H ARG A 6 -7.551 -2.305 0.185 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.387 -3.619 -1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.388 -1.460 -1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.312 -2.283 -3.099 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.632 -4.400 -1.800 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.884 -3.185 -1.964 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.333 -3.454 -4.454 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.027 -4.987 -3.964 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.807 -2.579 -3.870 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.022 -5.612 -5.585 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.563 -5.573 -6.449 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.638 -2.646 -4.974 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.991 -3.951 -6.112 1.00 0.00 H new ATOM 106 N GLN A 7 -4.991 -0.527 -0.298 1.00 0.00 N ATOM 107 CA GLN A 7 -3.999 0.538 -0.176 1.00 0.00 C ATOM 108 C GLN A 7 -2.787 0.069 0.594 1.00 0.00 C ATOM 109 O GLN A 7 -1.651 0.480 0.338 1.00 0.00 O ATOM 110 CB GLN A 7 -4.659 1.750 0.517 1.00 0.00 C ATOM 111 CG GLN A 7 -5.797 2.469 -0.282 1.00 0.00 C ATOM 112 CD GLN A 7 -6.154 3.919 0.065 1.00 0.00 C ATOM 113 OE1 GLN A 7 -5.924 4.378 1.173 1.00 0.00 O ATOM 114 NE2 GLN A 7 -6.718 4.686 -0.833 1.00 0.00 N ATOM 0 H GLN A 7 -5.858 -0.351 0.209 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.654 0.827 -1.169 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.068 1.418 1.471 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.882 2.482 0.740 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.525 2.442 -1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.703 1.873 -0.171 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.918 4.320 -1.764 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.958 5.650 -0.602 1.00 0.00 H new ATOM 123 N ARG A 8 -3.013 -0.811 1.551 1.00 0.00 N ATOM 124 CA ARG A 8 -1.933 -1.402 2.337 1.00 0.00 C ATOM 125 C ARG A 8 -1.141 -2.400 1.526 1.00 0.00 C ATOM 126 O ARG A 8 0.050 -2.635 1.765 1.00 0.00 O ATOM 127 CB ARG A 8 -2.541 -2.062 3.606 1.00 0.00 C ATOM 128 CG ARG A 8 -2.704 -1.112 4.822 1.00 0.00 C ATOM 129 CD ARG A 8 -3.539 -1.733 5.949 1.00 0.00 C ATOM 130 NE ARG A 8 -3.770 -0.695 6.986 1.00 0.00 N ATOM 131 CZ ARG A 8 -2.970 -0.440 8.012 1.00 0.00 C ATOM 132 NH1 ARG A 8 -1.831 -1.032 8.220 1.00 0.00 N ATOM 133 NH2 ARG A 8 -3.352 0.453 8.855 1.00 0.00 N ATOM 0 H ARG A 8 -3.944 -1.139 1.809 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.236 -0.619 2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.518 -2.473 3.351 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.909 -2.900 3.900 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.719 -0.849 5.207 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.175 -0.186 4.494 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.489 -2.099 5.560 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.019 -2.590 6.379 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.616 -0.131 6.902 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.501 -1.745 7.570 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.268 -0.783 9.033 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.241 0.935 8.720 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.766 0.679 9.659 1.00 0.00 H new ATOM 147 N LEU A 9 -1.791 -3.019 0.559 1.00 0.00 N ATOM 148 CA LEU A 9 -1.129 -3.957 -0.345 1.00 0.00 C ATOM 149 C LEU A 9 -0.116 -3.245 -1.209 1.00 0.00 C ATOM 150 O LEU A 9 1.011 -3.704 -1.419 1.00 0.00 O ATOM 151 CB LEU A 9 -2.180 -4.697 -1.222 1.00 0.00 C ATOM 152 CG LEU A 9 -1.769 -5.106 -2.662 1.00 0.00 C ATOM 153 CD1 LEU A 9 -0.483 -5.947 -2.699 1.00 0.00 C ATOM 154 CD2 LEU A 9 -2.910 -5.876 -3.340 1.00 0.00 C ATOM 0 H LEU A 9 -2.786 -2.891 0.374 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.599 -4.697 0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.481 -5.600 -0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.062 -4.061 -1.294 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.567 -4.183 -3.205 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.245 -6.203 -3.731 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.339 -5.374 -2.269 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.629 -6.861 -2.123 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.610 -6.157 -4.349 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.135 -6.774 -2.765 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.797 -5.244 -3.388 1.00 0.00 H new ATOM 166 N ALA A 10 -0.508 -2.089 -1.715 1.00 0.00 N ATOM 167 CA ALA A 10 0.342 -1.305 -2.607 1.00 0.00 C ATOM 168 C ALA A 10 0.932 -0.099 -1.916 1.00 0.00 C ATOM 169 O ALA A 10 1.305 0.896 -2.554 1.00 0.00 O ATOM 170 CB ALA A 10 -0.507 -0.924 -3.834 1.00 0.00 C ATOM 0 H ALA A 10 -1.416 -1.666 -1.524 1.00 0.00 H new ATOM 0 HA ALA A 10 1.203 -1.895 -2.922 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.096 -0.336 -4.525 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.852 -1.830 -4.333 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.367 -0.337 -3.513 1.00 0.00 H new ATOM 176 N ALA A 11 1.045 -0.160 -0.603 1.00 0.00 N ATOM 177 CA ALA A 11 1.706 0.891 0.167 1.00 0.00 C ATOM 178 C ALA A 11 3.118 0.487 0.523 1.00 0.00 C ATOM 179 O ALA A 11 4.019 1.316 0.681 1.00 0.00 O ATOM 180 CB ALA A 11 0.838 1.183 1.403 1.00 0.00 C ATOM 0 H ALA A 11 0.686 -0.930 -0.038 1.00 0.00 H new ATOM 0 HA ALA A 11 1.800 1.805 -0.420 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.306 1.966 2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.151 1.513 1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.742 0.278 2.003 1.00 0.00 H new ATOM 186 N ARG A 12 3.326 -0.807 0.673 1.00 0.00 N ATOM 187 CA ARG A 12 4.655 -1.363 0.909 1.00 0.00 C ATOM 188 C ARG A 12 5.534 -1.238 -0.312 1.00 0.00 C ATOM 189 O ARG A 12 6.763 -1.122 -0.222 1.00 0.00 O ATOM 190 CB ARG A 12 4.501 -2.848 1.351 1.00 0.00 C ATOM 191 CG ARG A 12 5.821 -3.529 1.797 1.00 0.00 C ATOM 192 CD ARG A 12 6.227 -3.134 3.224 1.00 0.00 C ATOM 193 NE ARG A 12 7.036 -4.238 3.802 1.00 0.00 N ATOM 194 CZ ARG A 12 6.556 -5.381 4.273 1.00 0.00 C ATOM 195 NH1 ARG A 12 5.297 -5.707 4.265 1.00 0.00 N ATOM 196 NH2 ARG A 12 7.397 -6.217 4.771 1.00 0.00 N ATOM 0 H ARG A 12 2.584 -1.506 0.636 1.00 0.00 H new ATOM 0 HA ARG A 12 5.147 -0.798 1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.787 -2.897 2.173 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.075 -3.417 0.525 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.706 -4.611 1.741 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.619 -3.257 1.106 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.802 -2.208 3.213 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.342 -2.952 3.834 1.00 0.00 H new ATOM 0 HE ARG A 12 8.047 -4.106 3.840 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.606 -5.064 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.000 -6.606 4.646 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.391 -5.989 4.793 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.070 -7.108 5.144 1.00 0.00 H new ATOM 210 N LEU A 13 4.924 -1.273 -1.482 1.00 0.00 N ATOM 211 CA LEU A 13 5.650 -1.171 -2.746 1.00 0.00 C ATOM 212 C LEU A 13 6.232 0.211 -2.921 1.00 0.00 C ATOM 213 O LEU A 13 7.382 0.401 -3.327 1.00 0.00 O ATOM 214 CB LEU A 13 4.705 -1.525 -3.933 1.00 0.00 C ATOM 215 CG LEU A 13 5.318 -1.959 -5.288 1.00 0.00 C ATOM 216 CD1 LEU A 13 6.753 -2.465 -5.084 1.00 0.00 C ATOM 217 CD2 LEU A 13 4.487 -3.040 -6.001 1.00 0.00 C ATOM 0 H LEU A 13 3.915 -1.372 -1.589 1.00 0.00 H new ATOM 0 HA LEU A 13 6.476 -1.882 -2.731 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.047 -2.327 -3.599 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.076 -0.655 -4.122 1.00 0.00 H new ATOM 0 HG LEU A 13 5.319 -1.076 -5.927 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.172 -2.767 -6.044 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.362 -1.669 -4.656 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.745 -3.319 -4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.966 -3.304 -6.944 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.421 -3.925 -5.368 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.485 -2.658 -6.197 1.00 0.00 H new ATOM 229 N GLU A 14 5.423 1.212 -2.621 1.00 0.00 N ATOM 230 CA GLU A 14 5.830 2.609 -2.734 1.00 0.00 C ATOM 231 C GLU A 14 6.930 2.931 -1.750 1.00 0.00 C ATOM 232 O GLU A 14 7.868 3.681 -2.032 1.00 0.00 O ATOM 233 CB GLU A 14 4.578 3.499 -2.482 1.00 0.00 C ATOM 234 CG GLU A 14 4.717 5.036 -2.725 1.00 0.00 C ATOM 235 CD GLU A 14 3.780 5.984 -1.971 1.00 0.00 C ATOM 236 OE1 GLU A 14 2.730 6.398 -2.445 1.00 0.00 O ATOM 237 OE2 GLU A 14 4.225 6.321 -0.729 1.00 0.00 O ATOM 0 H GLU A 14 4.466 1.084 -2.292 1.00 0.00 H new ATOM 0 HA GLU A 14 6.227 2.802 -3.731 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.772 3.131 -3.117 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.263 3.350 -1.449 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.741 5.319 -2.481 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.582 5.216 -3.792 1.00 0.00 H new ATOM 245 N ALA A 15 6.813 2.372 -0.558 1.00 0.00 N ATOM 246 CA ALA A 15 7.829 2.537 0.479 1.00 0.00 C ATOM 247 C ALA A 15 9.125 1.854 0.112 1.00 0.00 C ATOM 248 O ALA A 15 10.199 2.179 0.641 1.00 0.00 O ATOM 249 CB ALA A 15 7.236 2.007 1.799 1.00 0.00 C ATOM 0 H ALA A 15 6.020 1.795 -0.278 1.00 0.00 H new ATOM 0 HA ALA A 15 8.086 3.590 0.590 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.970 2.115 2.597 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.341 2.576 2.050 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.977 0.954 1.685 1.00 0.00 H new ATOM 255 N LEU A 16 9.059 0.885 -0.780 1.00 0.00 N ATOM 256 CA LEU A 16 10.247 0.163 -1.231 1.00 0.00 C ATOM 257 C LEU A 16 11.112 1.041 -2.104 1.00 0.00 C ATOM 258 O LEU A 16 12.336 1.107 -1.961 1.00 0.00 O ATOM 259 CB LEU A 16 9.840 -1.138 -1.980 1.00 0.00 C ATOM 260 CG LEU A 16 10.942 -2.178 -2.318 1.00 0.00 C ATOM 261 CD1 LEU A 16 10.339 -3.589 -2.364 1.00 0.00 C ATOM 262 CD2 LEU A 16 11.657 -1.878 -3.647 1.00 0.00 C ATOM 0 H LEU A 16 8.190 0.573 -1.214 1.00 0.00 H new ATOM 0 HA LEU A 16 10.832 -0.116 -0.355 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.082 -1.642 -1.380 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.363 -0.846 -2.915 1.00 0.00 H new ATOM 0 HG LEU A 16 11.689 -2.114 -1.527 1.00 0.00 H new ATOM 0 HD11 LEU A 16 11.120 -4.311 -2.602 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.905 -3.831 -1.394 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.563 -3.628 -3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 16 12.417 -2.638 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.931 -1.886 -4.460 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.130 -0.898 -3.592 1.00 0.00 H new ATOM 274 N LYS A 17 10.476 1.738 -3.029 1.00 0.00 N ATOM 275 CA LYS A 17 11.189 2.559 -4.004 1.00 0.00 C ATOM 276 C LYS A 17 11.787 3.779 -3.342 1.00 0.00 C ATOM 277 O LYS A 17 12.880 4.242 -3.683 1.00 0.00 O ATOM 278 CB LYS A 17 10.226 2.970 -5.152 1.00 0.00 C ATOM 279 CG LYS A 17 10.911 3.030 -6.540 1.00 0.00 C ATOM 280 CD LYS A 17 9.962 2.900 -7.735 1.00 0.00 C ATOM 281 CE LYS A 17 10.736 2.344 -8.937 1.00 0.00 C ATOM 282 NZ LYS A 17 11.095 3.449 -9.844 1.00 0.00 N ATOM 0 H LYS A 17 9.461 1.755 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 17 12.007 1.974 -4.425 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.399 2.261 -5.194 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.797 3.946 -4.924 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.448 3.975 -6.623 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.654 2.234 -6.597 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.132 2.239 -7.485 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.533 3.871 -7.981 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.636 1.831 -8.598 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.129 1.608 -9.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.620 3.072 -10.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.230 3.920 -10.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.689 4.135 -9.337 1.00 0.00 H new ATOM 296 N GLU A 18 11.070 4.318 -2.374 1.00 0.00 N ATOM 297 CA GLU A 18 11.539 5.467 -1.605 1.00 0.00 C ATOM 298 C GLU A 18 12.677 5.085 -0.689 1.00 0.00 C ATOM 299 O GLU A 18 13.607 5.860 -0.445 1.00 0.00 O ATOM 300 CB GLU A 18 10.338 6.042 -0.801 1.00 0.00 C ATOM 301 CG GLU A 18 9.245 6.824 -1.602 1.00 0.00 C ATOM 302 CD GLU A 18 9.167 8.343 -1.433 1.00 0.00 C ATOM 303 OE1 GLU A 18 9.870 9.120 -2.066 1.00 0.00 O ATOM 304 OE2 GLU A 18 8.245 8.746 -0.516 1.00 0.00 O ATOM 0 H GLU A 18 10.150 3.977 -2.096 1.00 0.00 H new ATOM 0 HA GLU A 18 11.925 6.228 -2.283 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.851 5.215 -0.285 1.00 0.00 H new ATOM 0 HB3 GLU A 18 10.734 6.707 -0.033 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.396 6.615 -2.661 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.274 6.409 -1.331 1.00 0.00 H new ATOM 312 N ASN A 19 12.612 3.881 -0.153 1.00 0.00 N ATOM 313 CA ASN A 19 13.581 3.419 0.837 1.00 0.00 C ATOM 314 C ASN A 19 14.164 2.083 0.442 1.00 0.00 C ATOM 315 O ASN A 19 14.091 1.095 1.179 1.00 0.00 O ATOM 316 CB ASN A 19 12.895 3.330 2.232 1.00 0.00 C ATOM 317 CG ASN A 19 13.767 3.629 3.456 1.00 0.00 C ATOM 318 OD1 ASN A 19 13.715 2.955 4.474 1.00 0.00 O ATOM 319 ND2 ASN A 19 14.593 4.639 3.408 1.00 0.00 N ATOM 0 H ASN A 19 11.893 3.196 -0.386 1.00 0.00 H new ATOM 0 HA ASN A 19 14.402 4.134 0.887 1.00 0.00 H new ATOM 0 HB2 ASN A 19 12.052 4.021 2.240 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.485 2.326 2.345 1.00 0.00 H new ATOM 0 HD21 ASN A 19 15.182 4.855 4.212 1.00 0.00 H new ATOM 0 HD22 ASN A 19 14.649 5.212 2.566 1.00 0.00 H new ATOM 326 N GLY A 20 14.742 2.031 -0.743 1.00 0.00 N ATOM 327 CA GLY A 20 15.332 0.801 -1.262 1.00 0.00 C ATOM 328 C GLY A 20 16.840 0.856 -1.199 1.00 0.00 C ATOM 329 O GLY A 20 17.536 -0.148 -0.853 1.00 0.00 O ATOM 330 OXT GLY A 20 17.370 1.967 -1.513 1.00 0.00 O ATOM 0 H GLY A 20 14.818 2.830 -1.372 1.00 0.00 H new ATOM 0 HA2 GLY A 20 14.971 -0.051 -0.686 1.00 0.00 H new ATOM 0 HA3 GLY A 20 15.013 0.647 -2.293 1.00 0.00 H new