USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 172 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.15 K(o=-1.2,f=-4.6!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 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 7 N ALA A 2 0.690 -5.843 -1.710 1.00 0.00 N ATOM 8 CA ALA A 2 0.913 -4.613 -0.969 1.00 0.00 C ATOM 9 C ALA A 2 0.112 -3.481 -1.616 1.00 0.00 C ATOM 10 O ALA A 2 -0.556 -3.688 -2.628 1.00 0.00 O ATOM 11 CB ALA A 2 2.412 -4.312 -0.918 1.00 0.00 C ATOM 0 HA ALA A 2 0.567 -4.716 0.059 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.579 -3.389 -0.362 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.931 -5.133 -0.423 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.795 -4.199 -1.932 1.00 0.00 H new ATOM 17 N TYR A 3 0.206 -2.309 -1.006 1.00 0.00 N ATOM 18 CA TYR A 3 -0.501 -1.144 -1.510 1.00 0.00 C ATOM 19 C TYR A 3 -0.211 -0.927 -2.997 1.00 0.00 C ATOM 20 O TYR A 3 -1.132 -0.856 -3.808 1.00 0.00 O ATOM 21 CB TYR A 3 0.036 0.050 -0.718 1.00 0.00 C ATOM 22 CG TYR A 3 0.905 -0.338 0.480 1.00 0.00 C ATOM 23 CD1 TYR A 3 0.314 -0.658 1.686 1.00 0.00 C ATOM 24 CD2 TYR A 3 2.279 -0.367 0.356 1.00 0.00 C ATOM 25 CE1 TYR A 3 1.131 -1.022 2.814 1.00 0.00 C ATOM 26 CE2 TYR A 3 3.096 -0.732 1.484 1.00 0.00 C ATOM 27 CZ TYR A 3 2.482 -1.042 2.657 1.00 0.00 C ATOM 28 OH TYR A 3 3.253 -1.386 3.723 1.00 0.00 O ATOM 0 H TYR A 3 0.761 -2.141 -0.167 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.578 -1.270 -1.398 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.619 0.684 -1.386 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.805 0.647 -0.366 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.761 -0.635 1.783 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.742 -0.116 -0.587 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.682 -1.273 3.763 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.172 -0.759 1.400 1.00 0.00 H new ATOM 0 HH TYR A 3 4.198 -1.359 3.466 1.00 0.00 H new ATOM 38 N THR A 4 1.073 -0.828 -3.308 1.00 0.00 N ATOM 39 CA THR A 4 1.496 -0.621 -4.682 1.00 0.00 C ATOM 40 C THR A 4 1.926 -1.947 -5.314 1.00 0.00 C ATOM 41 O THR A 4 1.901 -2.094 -6.535 1.00 0.00 O ATOM 42 CB THR A 4 2.600 0.439 -4.683 1.00 0.00 C ATOM 43 OG1 THR A 4 2.710 0.824 -6.050 1.00 0.00 O ATOM 44 CG2 THR A 4 3.973 -0.147 -4.349 1.00 0.00 C ATOM 0 H THR A 4 1.834 -0.887 -2.632 1.00 0.00 H new ATOM 0 HA THR A 4 0.674 -0.255 -5.297 1.00 0.00 H new ATOM 0 HB THR A 4 2.354 1.221 -3.964 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.403 1.510 -6.142 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.720 0.646 -4.363 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.944 -0.601 -3.358 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.235 -0.905 -5.087 1.00 0.00 H new ATOM 52 N GLY A 5 2.311 -2.878 -4.453 1.00 0.00 N ATOM 53 CA GLY A 5 2.746 -4.186 -4.912 1.00 0.00 C ATOM 54 C GLY A 5 4.257 -4.209 -5.151 1.00 0.00 C ATOM 55 O GLY A 5 4.736 -4.901 -6.048 1.00 0.00 O ATOM 0 H GLY A 5 2.331 -2.752 -3.441 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.480 -4.942 -4.173 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.225 -4.444 -5.834 1.00 0.00 H new ATOM 59 N LEU A 6 4.965 -3.443 -4.334 1.00 0.00 N ATOM 60 CA LEU A 6 6.411 -3.366 -4.447 1.00 0.00 C ATOM 61 C LEU A 6 7.039 -4.555 -3.715 1.00 0.00 C ATOM 62 O LEU A 6 7.677 -5.404 -4.336 1.00 0.00 O ATOM 63 CB LEU A 6 6.916 -2.007 -3.957 1.00 0.00 C ATOM 64 CG LEU A 6 8.415 -1.913 -3.668 1.00 0.00 C ATOM 65 CD1 LEU A 6 9.233 -2.091 -4.949 1.00 0.00 C ATOM 66 CD2 LEU A 6 8.753 -0.605 -2.949 1.00 0.00 C ATOM 0 H LEU A 6 4.564 -2.870 -3.591 1.00 0.00 H new ATOM 0 HA LEU A 6 6.715 -3.436 -5.491 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.663 -1.256 -4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.374 -1.746 -3.048 1.00 0.00 H new ATOM 0 HG LEU A 6 8.686 -2.729 -2.998 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.295 -2.020 -4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.022 -3.068 -5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.966 -1.312 -5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.825 -0.563 -2.755 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.464 0.239 -3.575 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.211 -0.559 -2.004 1.00 0.00 H new ATOM 78 N PRO A 7 6.831 -4.578 -2.372 1.00 0.00 N ATOM 79 CA PRO A 7 7.369 -5.648 -1.549 1.00 0.00 C ATOM 80 C PRO A 7 6.564 -6.937 -1.731 1.00 0.00 C ATOM 81 O PRO A 7 7.078 -8.031 -1.503 1.00 0.00 O ATOM 82 CB PRO A 7 7.321 -5.114 -0.127 1.00 0.00 C ATOM 83 CG PRO A 7 6.335 -3.957 -0.150 1.00 0.00 C ATOM 84 CD PRO A 7 6.081 -3.590 -1.602 1.00 0.00 C ATOM 0 HA PRO A 7 8.389 -5.918 -1.824 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.999 -5.888 0.570 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.306 -4.781 0.199 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.404 -4.239 0.341 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.736 -3.103 0.395 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.018 -3.627 -1.839 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.421 -2.577 -1.820 1.00 0.00 H new ATOM 92 N ASN A 8 5.316 -6.764 -2.140 1.00 0.00 N ATOM 93 CA ASN A 8 4.435 -7.900 -2.355 1.00 0.00 C ATOM 94 C ASN A 8 4.271 -8.668 -1.042 1.00 0.00 C ATOM 95 O ASN A 8 5.056 -9.567 -0.743 1.00 0.00 O ATOM 96 CB ASN A 8 5.017 -8.859 -3.395 1.00 0.00 C ATOM 97 CG ASN A 8 3.996 -9.931 -3.784 1.00 0.00 C ATOM 98 OD1 ASN A 8 4.070 -11.075 -3.368 1.00 0.00 O ATOM 99 ND2 ASN A 8 3.043 -9.497 -4.604 1.00 0.00 N ATOM 0 H ASN A 8 4.894 -5.855 -2.328 1.00 0.00 H new ATOM 0 HA ASN A 8 3.477 -7.521 -2.711 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.319 -8.301 -4.281 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.914 -9.333 -2.996 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.315 -10.136 -4.923 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.041 -8.525 -4.914 1.00 0.00 H new ATOM 106 N LYS A 9 3.246 -8.287 -0.294 1.00 0.00 N ATOM 107 CA LYS A 9 2.969 -8.929 0.979 1.00 0.00 C ATOM 108 C LYS A 9 1.596 -9.600 0.920 1.00 0.00 C ATOM 109 O LYS A 9 1.487 -10.769 0.552 1.00 0.00 O ATOM 110 CB LYS A 9 3.115 -7.928 2.127 1.00 0.00 C ATOM 111 CG LYS A 9 4.590 -7.670 2.445 1.00 0.00 C ATOM 112 CD LYS A 9 4.745 -6.488 3.404 1.00 0.00 C ATOM 113 CE LYS A 9 6.181 -6.386 3.921 1.00 0.00 C ATOM 114 NZ LYS A 9 6.350 -5.168 4.745 1.00 0.00 N ATOM 0 H LYS A 9 2.597 -7.541 -0.546 1.00 0.00 H new ATOM 0 HA LYS A 9 3.699 -9.714 1.176 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.627 -6.990 1.861 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.609 -8.310 3.014 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.032 -8.563 2.888 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.135 -7.469 1.523 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.472 -5.564 2.895 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.060 -6.604 4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.425 -7.269 4.512 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.875 -6.363 3.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.330 -5.114 5.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.138 -4.328 4.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.701 -5.205 5.557 1.00 0.00 H new ATOM 127 N LYS A 10 0.581 -8.831 1.286 1.00 0.00 N ATOM 128 CA LYS A 10 -0.782 -9.337 1.279 1.00 0.00 C ATOM 129 C LYS A 10 -1.730 -8.240 1.767 1.00 0.00 C ATOM 130 O LYS A 10 -2.575 -7.763 1.010 1.00 0.00 O ATOM 131 CB LYS A 10 -0.876 -10.634 2.084 1.00 0.00 C ATOM 132 CG LYS A 10 -1.298 -11.803 1.192 1.00 0.00 C ATOM 133 CD LYS A 10 -1.339 -13.111 1.985 1.00 0.00 C ATOM 134 CE LYS A 10 -1.791 -14.275 1.101 1.00 0.00 C ATOM 135 NZ LYS A 10 -1.811 -15.536 1.874 1.00 0.00 N ATOM 0 H LYS A 10 0.675 -7.862 1.589 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.088 -9.596 0.265 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.088 -10.852 2.543 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.595 -10.512 2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.280 -11.602 0.764 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.601 -11.900 0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.351 -13.323 2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.019 -13.007 2.830 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.784 -14.071 0.701 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.119 -14.375 0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.120 -16.315 1.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.857 -15.737 2.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.471 -15.443 2.673 1.00 0.00 H new ATOM 148 N PRO A 11 -1.555 -7.862 3.061 1.00 0.00 N ATOM 149 CA PRO A 11 -2.385 -6.830 3.659 1.00 0.00 C ATOM 150 C PRO A 11 -1.978 -5.442 3.162 1.00 0.00 C ATOM 151 O PRO A 11 -0.803 -5.195 2.892 1.00 0.00 O ATOM 152 CB PRO A 11 -2.206 -7.000 5.159 1.00 0.00 C ATOM 153 CG PRO A 11 -0.932 -7.810 5.337 1.00 0.00 C ATOM 154 CD PRO A 11 -0.565 -8.404 3.987 1.00 0.00 C ATOM 0 HA PRO A 11 -3.435 -6.924 3.384 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.126 -6.033 5.655 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.061 -7.514 5.599 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.126 -7.177 5.707 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.081 -8.599 6.074 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.447 -8.124 3.693 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.600 -9.493 4.011 1.00 0.00 H new ATOM 162 N ASN A 12 -2.970 -4.571 3.056 1.00 0.00 N ATOM 163 CA ASN A 12 -2.730 -3.214 2.597 1.00 0.00 C ATOM 164 C ASN A 12 -4.002 -2.384 2.781 1.00 0.00 C ATOM 165 O ASN A 12 -4.848 -2.332 1.889 1.00 0.00 O ATOM 166 CB ASN A 12 -2.362 -3.192 1.112 1.00 0.00 C ATOM 167 CG ASN A 12 -3.345 -4.029 0.291 1.00 0.00 C ATOM 168 OD1 ASN A 12 -3.544 -5.209 0.528 1.00 0.00 O ATOM 169 ND2 ASN A 12 -3.947 -3.354 -0.684 1.00 0.00 N ATOM 0 H ASN A 12 -3.943 -4.779 3.280 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.906 -2.803 3.179 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.362 -2.164 0.749 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.351 -3.577 0.978 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.622 -3.823 -1.288 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.734 -2.367 -0.828 1.00 0.00 H new ATOM 176 N VAL A 13 -4.098 -1.756 3.943 1.00 0.00 N ATOM 177 CA VAL A 13 -5.253 -0.931 4.256 1.00 0.00 C ATOM 178 C VAL A 13 -5.354 0.204 3.236 1.00 0.00 C ATOM 179 O VAL A 13 -6.405 0.408 2.630 1.00 0.00 O ATOM 180 CB VAL A 13 -5.164 -0.432 5.699 1.00 0.00 C ATOM 181 CG1 VAL A 13 -6.016 0.823 5.898 1.00 0.00 C ATOM 182 CG2 VAL A 13 -5.568 -1.531 6.685 1.00 0.00 C ATOM 0 H VAL A 13 -3.394 -1.802 4.680 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.171 -1.515 4.185 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.126 -0.168 5.899 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.935 1.157 6.932 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.663 1.611 5.233 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.057 0.596 5.670 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.496 -1.150 7.704 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.594 -1.840 6.485 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.902 -2.386 6.569 1.00 0.00 H new ATOM 192 N PRO A 14 -4.218 0.934 3.073 1.00 0.00 N ATOM 193 CA PRO A 14 -4.168 2.044 2.136 1.00 0.00 C ATOM 194 C PRO A 14 -4.094 1.541 0.693 1.00 0.00 C ATOM 195 O PRO A 14 -3.620 0.434 0.442 1.00 0.00 O ATOM 196 CB PRO A 14 -2.949 2.852 2.548 1.00 0.00 C ATOM 197 CG PRO A 14 -2.099 1.920 3.397 1.00 0.00 C ATOM 198 CD PRO A 14 -2.954 0.722 3.773 1.00 0.00 C ATOM 0 HA PRO A 14 -5.066 2.661 2.166 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.396 3.198 1.675 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.240 3.738 3.112 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.215 1.600 2.845 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.747 2.433 4.292 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.483 -0.212 3.466 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.103 0.665 4.851 1.00 0.00 H new ATOM 206 N THR A 15 -4.569 2.379 -0.217 1.00 0.00 N ATOM 207 CA THR A 15 -4.562 2.033 -1.628 1.00 0.00 C ATOM 208 C THR A 15 -3.177 2.278 -2.230 1.00 0.00 C ATOM 209 O THR A 15 -2.811 1.657 -3.227 1.00 0.00 O ATOM 210 CB THR A 15 -5.672 2.830 -2.315 1.00 0.00 C ATOM 211 OG1 THR A 15 -5.879 2.145 -3.548 1.00 0.00 O ATOM 212 CG2 THR A 15 -5.215 4.227 -2.738 1.00 0.00 C ATOM 0 H THR A 15 -4.961 3.296 -0.005 1.00 0.00 H new ATOM 0 HA THR A 15 -4.764 0.972 -1.776 1.00 0.00 H new ATOM 0 HB THR A 15 -6.526 2.916 -1.643 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.585 2.595 -4.057 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.041 4.750 -3.220 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.895 4.787 -1.859 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.382 4.142 -3.436 1.00 0.00 H new ATOM 220 N ILE A 16 -2.444 3.184 -1.599 1.00 0.00 N ATOM 221 CA ILE A 16 -1.107 3.519 -2.060 1.00 0.00 C ATOM 222 C ILE A 16 -0.340 4.208 -0.930 1.00 0.00 C ATOM 223 O ILE A 16 -0.873 5.093 -0.263 1.00 0.00 O ATOM 224 CB ILE A 16 -1.175 4.342 -3.348 1.00 0.00 C ATOM 225 CG1 ILE A 16 0.132 4.235 -4.137 1.00 0.00 C ATOM 226 CG2 ILE A 16 -1.548 5.795 -3.051 1.00 0.00 C ATOM 227 CD1 ILE A 16 0.043 3.136 -5.198 1.00 0.00 C ATOM 0 H ILE A 16 -2.751 3.696 -0.772 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.555 2.615 -2.315 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.965 3.929 -3.976 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.352 5.190 -4.615 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.956 4.022 -3.456 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.589 6.358 -3.983 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.522 5.828 -2.564 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.798 6.236 -2.394 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.985 3.081 -5.744 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.153 2.179 -4.715 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.766 3.365 -5.892 1.00 0.00 H new ATOM 239 N ARG A 17 0.899 3.775 -0.749 1.00 0.00 N ATOM 240 CA ARG A 17 1.745 4.339 0.289 1.00 0.00 C ATOM 241 C ARG A 17 2.070 5.800 -0.028 1.00 0.00 C ATOM 242 O ARG A 17 2.496 6.549 0.850 1.00 0.00 O ATOM 243 CB ARG A 17 3.049 3.551 0.425 1.00 0.00 C ATOM 244 CG ARG A 17 4.045 3.946 -0.667 1.00 0.00 C ATOM 245 CD ARG A 17 5.303 3.078 -0.601 1.00 0.00 C ATOM 246 NE ARG A 17 6.291 3.541 -1.602 1.00 0.00 N ATOM 247 CZ ARG A 17 7.533 3.029 -1.733 1.00 0.00 C ATOM 248 NH1 ARG A 17 7.950 2.030 -0.927 1.00 0.00 N ATOM 249 NH2 ARG A 17 8.332 3.519 -2.662 1.00 0.00 N ATOM 0 H ARG A 17 1.337 3.040 -1.304 1.00 0.00 H new ATOM 0 HA ARG A 17 1.199 4.281 1.231 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.488 3.734 1.406 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.841 2.483 0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.577 3.841 -1.646 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.317 4.996 -0.554 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.736 3.126 0.398 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.046 2.035 -0.787 1.00 0.00 H new ATOM 0 HE ARG A 17 6.016 4.294 -2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.325 1.657 -0.213 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.890 1.648 -1.032 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.008 4.273 -3.267 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.274 3.144 -2.775 1.00 0.00 H new ATOM 262 N THR A 18 1.858 6.162 -1.285 1.00 0.00 N ATOM 263 CA THR A 18 2.123 7.520 -1.728 1.00 0.00 C ATOM 264 C THR A 18 1.186 8.504 -1.024 1.00 0.00 C ATOM 265 O THR A 18 1.497 9.688 -0.909 1.00 0.00 O ATOM 266 CB THR A 18 2.003 7.552 -3.253 1.00 0.00 C ATOM 267 OG1 THR A 18 2.934 6.568 -3.695 1.00 0.00 O ATOM 268 CG2 THR A 18 2.527 8.857 -3.854 1.00 0.00 C ATOM 0 H THR A 18 1.506 5.538 -2.011 1.00 0.00 H new ATOM 0 HA THR A 18 3.132 7.833 -1.460 1.00 0.00 H new ATOM 0 HB THR A 18 0.960 7.414 -3.538 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.920 6.521 -4.674 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.419 8.828 -4.938 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.957 9.696 -3.455 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.579 8.979 -3.598 1.00 0.00 H new ATOM 276 N ALA A 19 0.058 7.976 -0.572 1.00 0.00 N ATOM 277 CA ALA A 19 -0.926 8.793 0.118 1.00 0.00 C ATOM 278 C ALA A 19 -0.354 9.248 1.462 1.00 0.00 C ATOM 279 O ALA A 19 -0.508 10.407 1.845 1.00 0.00 O ATOM 280 CB ALA A 19 -2.226 8.001 0.276 1.00 0.00 C ATOM 0 H ALA A 19 -0.196 6.993 -0.670 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.156 9.687 -0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.964 8.613 0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.607 7.727 -0.708 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.034 7.098 0.855 1.00 0.00 H new ATOM 286 N LYS A 20 0.295 8.313 2.140 1.00 0.00 N ATOM 287 CA LYS A 20 0.891 8.604 3.432 1.00 0.00 C ATOM 288 C LYS A 20 2.015 9.627 3.252 1.00 0.00 C ATOM 289 O LYS A 20 2.200 10.505 4.094 1.00 0.00 O ATOM 290 CB LYS A 20 1.340 7.312 4.118 1.00 0.00 C ATOM 291 CG LYS A 20 0.148 6.572 4.728 1.00 0.00 C ATOM 292 CD LYS A 20 0.579 5.227 5.316 1.00 0.00 C ATOM 293 CE LYS A 20 -0.546 4.606 6.147 1.00 0.00 C ATOM 294 NZ LYS A 20 -0.148 3.268 6.639 1.00 0.00 N ATOM 0 H LYS A 20 0.421 7.353 1.819 1.00 0.00 H new ATOM 0 HA LYS A 20 0.155 9.053 4.099 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.841 6.668 3.396 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.066 7.543 4.897 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.305 7.185 5.507 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.614 6.412 3.965 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.859 4.547 4.511 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.463 5.365 5.939 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.784 5.254 6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.450 4.524 5.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.922 2.860 7.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.057 2.647 5.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.702 3.355 7.232 1.00 0.00 H new ATOM 307 N VAL A 21 2.735 9.479 2.150 1.00 0.00 N ATOM 308 CA VAL A 21 3.836 10.379 1.849 1.00 0.00 C ATOM 309 C VAL A 21 3.281 11.773 1.547 1.00 0.00 C ATOM 310 O VAL A 21 3.846 12.777 1.979 1.00 0.00 O ATOM 311 CB VAL A 21 4.679 9.811 0.706 1.00 0.00 C ATOM 312 CG1 VAL A 21 5.644 10.865 0.161 1.00 0.00 C ATOM 313 CG2 VAL A 21 5.432 8.556 1.152 1.00 0.00 C ATOM 0 H VAL A 21 2.578 8.750 1.455 1.00 0.00 H new ATOM 0 HA VAL A 21 4.499 10.472 2.709 1.00 0.00 H new ATOM 0 HB VAL A 21 4.003 9.527 -0.101 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.231 10.436 -0.651 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.078 11.718 -0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.312 11.194 0.958 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.024 8.172 0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.092 8.804 1.983 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.718 7.797 1.470 1.00 0.00 H new ATOM 323 N GLN A 22 2.181 11.790 0.809 1.00 0.00 N ATOM 324 CA GLN A 22 1.544 13.044 0.444 1.00 0.00 C ATOM 325 C GLN A 22 0.954 13.720 1.684 1.00 0.00 C ATOM 326 O GLN A 22 0.988 14.943 1.803 1.00 0.00 O ATOM 327 CB GLN A 22 0.469 12.823 -0.622 1.00 0.00 C ATOM 328 CG GLN A 22 -0.098 14.156 -1.113 1.00 0.00 C ATOM 329 CD GLN A 22 -1.031 13.948 -2.308 1.00 0.00 C ATOM 330 OE1 GLN A 22 -0.692 14.219 -3.448 1.00 0.00 O ATOM 331 NE2 GLN A 22 -2.223 13.454 -1.984 1.00 0.00 N ATOM 0 H GLN A 22 1.714 10.955 0.454 1.00 0.00 H new ATOM 0 HA GLN A 22 2.301 13.703 0.019 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.892 12.272 -1.462 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.334 12.211 -0.212 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.641 14.644 -0.304 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.718 14.821 -1.396 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.442 13.249 -1.009 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.918 13.280 -2.710 1.00 0.00 H new