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= -0.132 USER MOD Single : A 8 ASN : amide:sc= 0.158 X(o=0.16,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= -0.695 X(o=-0.69,f=-0.19) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0125 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 -0.610 -6.196 -1.552 1.00 0.00 N ATOM 8 CA ALA A 2 0.075 -4.930 -1.354 1.00 0.00 C ATOM 9 C ALA A 2 -0.736 -3.809 -2.008 1.00 0.00 C ATOM 10 O ALA A 2 -1.719 -4.071 -2.699 1.00 0.00 O ATOM 11 CB ALA A 2 1.495 -5.026 -1.914 1.00 0.00 C ATOM 0 HA ALA A 2 0.158 -4.700 -0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.010 -4.077 -1.766 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.037 -5.817 -1.397 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.451 -5.253 -2.979 1.00 0.00 H new ATOM 17 N TYR A 3 -0.292 -2.584 -1.768 1.00 0.00 N ATOM 18 CA TYR A 3 -0.964 -1.422 -2.324 1.00 0.00 C ATOM 19 C TYR A 3 -0.237 -0.913 -3.570 1.00 0.00 C ATOM 20 O TYR A 3 -0.704 0.014 -4.231 1.00 0.00 O ATOM 21 CB TYR A 3 -0.910 -0.344 -1.240 1.00 0.00 C ATOM 22 CG TYR A 3 0.335 -0.416 -0.353 1.00 0.00 C ATOM 23 CD1 TYR A 3 1.538 0.080 -0.812 1.00 0.00 C ATOM 24 CD2 TYR A 3 0.254 -0.976 0.905 1.00 0.00 C ATOM 25 CE1 TYR A 3 2.710 0.013 0.023 1.00 0.00 C ATOM 26 CE2 TYR A 3 1.425 -1.043 1.740 1.00 0.00 C ATOM 27 CZ TYR A 3 2.595 -0.546 1.258 1.00 0.00 C ATOM 28 OH TYR A 3 3.701 -0.609 2.046 1.00 0.00 O ATOM 0 H TYR A 3 0.525 -2.371 -1.196 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.985 -1.671 -2.614 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.949 0.636 -1.715 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.797 -0.430 -0.612 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.601 0.518 -1.797 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.688 -1.364 1.264 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.658 0.398 -0.323 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.375 -1.478 2.727 1.00 0.00 H new ATOM 0 HH TYR A 3 3.471 -1.032 2.900 1.00 0.00 H new ATOM 38 N THR A 4 0.894 -1.541 -3.854 1.00 0.00 N ATOM 39 CA THR A 4 1.691 -1.164 -5.009 1.00 0.00 C ATOM 40 C THR A 4 2.409 -2.386 -5.585 1.00 0.00 C ATOM 41 O THR A 4 2.361 -2.628 -6.790 1.00 0.00 O ATOM 42 CB THR A 4 2.643 -0.045 -4.582 1.00 0.00 C ATOM 43 OG1 THR A 4 1.802 1.100 -4.463 1.00 0.00 O ATOM 44 CG2 THR A 4 3.635 0.333 -5.684 1.00 0.00 C ATOM 0 H THR A 4 1.278 -2.309 -3.304 1.00 0.00 H new ATOM 0 HA THR A 4 1.063 -0.786 -5.816 1.00 0.00 H new ATOM 0 HB THR A 4 3.191 -0.355 -3.692 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.338 1.873 -4.188 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.287 1.131 -5.329 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.237 -0.537 -5.946 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.089 0.675 -6.563 1.00 0.00 H new ATOM 52 N GLY A 5 3.058 -3.124 -4.696 1.00 0.00 N ATOM 53 CA GLY A 5 3.786 -4.315 -5.100 1.00 0.00 C ATOM 54 C GLY A 5 5.261 -4.216 -4.707 1.00 0.00 C ATOM 55 O GLY A 5 6.004 -5.190 -4.820 1.00 0.00 O ATOM 0 H GLY A 5 3.095 -2.920 -3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.340 -5.194 -4.634 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.702 -4.449 -6.178 1.00 0.00 H new ATOM 59 N LEU A 6 5.642 -3.031 -4.254 1.00 0.00 N ATOM 60 CA LEU A 6 7.015 -2.792 -3.843 1.00 0.00 C ATOM 61 C LEU A 6 7.411 -3.818 -2.780 1.00 0.00 C ATOM 62 O LEU A 6 8.378 -4.558 -2.955 1.00 0.00 O ATOM 63 CB LEU A 6 7.196 -1.341 -3.395 1.00 0.00 C ATOM 64 CG LEU A 6 8.441 -1.048 -2.556 1.00 0.00 C ATOM 65 CD1 LEU A 6 9.663 -0.824 -3.448 1.00 0.00 C ATOM 66 CD2 LEU A 6 8.200 0.129 -1.608 1.00 0.00 C ATOM 0 H LEU A 6 5.023 -2.225 -4.162 1.00 0.00 H new ATOM 0 HA LEU A 6 7.693 -2.928 -4.685 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.223 -0.708 -4.282 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.318 -1.047 -2.821 1.00 0.00 H new ATOM 0 HG LEU A 6 8.649 -1.921 -1.938 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.534 -0.618 -2.826 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.846 -1.717 -4.045 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.480 0.023 -4.109 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.101 0.316 -1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.953 1.018 -2.188 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.375 -0.108 -0.937 1.00 0.00 H new ATOM 78 N PRO A 7 6.622 -3.831 -1.672 1.00 0.00 N ATOM 79 CA PRO A 7 6.880 -4.755 -0.580 1.00 0.00 C ATOM 80 C PRO A 7 6.445 -6.175 -0.949 1.00 0.00 C ATOM 81 O PRO A 7 7.171 -7.135 -0.697 1.00 0.00 O ATOM 82 CB PRO A 7 6.114 -4.188 0.604 1.00 0.00 C ATOM 83 CG PRO A 7 5.087 -3.233 0.018 1.00 0.00 C ATOM 84 CD PRO A 7 5.468 -2.970 -1.430 1.00 0.00 C ATOM 0 HA PRO A 7 7.941 -4.844 -0.346 1.00 0.00 H new ATOM 0 HB2 PRO A 7 5.629 -4.982 1.172 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.784 -3.669 1.290 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.088 -3.664 0.078 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.067 -2.301 0.583 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.647 -3.210 -2.105 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.716 -1.921 -1.590 1.00 0.00 H new ATOM 92 N ASN A 8 5.262 -6.263 -1.539 1.00 0.00 N ATOM 93 CA ASN A 8 4.722 -7.549 -1.945 1.00 0.00 C ATOM 94 C ASN A 8 4.544 -8.435 -0.710 1.00 0.00 C ATOM 95 O ASN A 8 5.347 -9.333 -0.465 1.00 0.00 O ATOM 96 CB ASN A 8 5.671 -8.266 -2.908 1.00 0.00 C ATOM 97 CG ASN A 8 4.943 -9.374 -3.671 1.00 0.00 C ATOM 98 OD1 ASN A 8 4.399 -9.171 -4.744 1.00 0.00 O ATOM 99 ND2 ASN A 8 4.963 -10.555 -3.060 1.00 0.00 N ATOM 0 H ASN A 8 4.662 -5.464 -1.746 1.00 0.00 H new ATOM 0 HA ASN A 8 3.769 -7.372 -2.443 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.090 -7.548 -3.613 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.507 -8.691 -2.352 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.505 -11.359 -3.489 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.437 -10.657 -2.162 1.00 0.00 H new ATOM 106 N LYS A 9 3.486 -8.150 0.035 1.00 0.00 N ATOM 107 CA LYS A 9 3.192 -8.909 1.238 1.00 0.00 C ATOM 108 C LYS A 9 1.871 -9.659 1.052 1.00 0.00 C ATOM 109 O LYS A 9 1.867 -10.842 0.714 1.00 0.00 O ATOM 110 CB LYS A 9 3.213 -7.997 2.466 1.00 0.00 C ATOM 111 CG LYS A 9 4.649 -7.671 2.882 1.00 0.00 C ATOM 112 CD LYS A 9 4.680 -6.527 3.898 1.00 0.00 C ATOM 113 CE LYS A 9 6.093 -6.317 4.444 1.00 0.00 C ATOM 114 NZ LYS A 9 6.127 -5.157 5.362 1.00 0.00 N ATOM 0 H LYS A 9 2.822 -7.404 -0.172 1.00 0.00 H new ATOM 0 HA LYS A 9 3.964 -9.659 1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.675 -7.074 2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.692 -8.481 3.292 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.117 -8.557 3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.233 -7.397 2.003 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.328 -5.609 3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.998 -6.747 4.719 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.423 -7.213 4.969 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.788 -6.156 3.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.094 -5.029 5.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.832 -4.301 4.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.479 -5.325 6.158 1.00 0.00 H new ATOM 127 N LYS A 10 0.782 -8.941 1.282 1.00 0.00 N ATOM 128 CA LYS A 10 -0.542 -9.524 1.144 1.00 0.00 C ATOM 129 C LYS A 10 -1.597 -8.461 1.458 1.00 0.00 C ATOM 130 O LYS A 10 -2.391 -8.095 0.592 1.00 0.00 O ATOM 131 CB LYS A 10 -0.664 -10.784 2.002 1.00 0.00 C ATOM 132 CG LYS A 10 -0.929 -12.016 1.133 1.00 0.00 C ATOM 133 CD LYS A 10 -1.009 -13.282 1.988 1.00 0.00 C ATOM 134 CE LYS A 10 -1.297 -14.510 1.122 1.00 0.00 C ATOM 135 NZ LYS A 10 -1.360 -15.730 1.957 1.00 0.00 N ATOM 0 H LYS A 10 0.789 -7.961 1.563 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.711 -9.848 0.117 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.252 -10.929 2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.473 -10.661 2.722 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.861 -11.884 0.583 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.135 -12.122 0.394 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.071 -13.423 2.525 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.792 -13.170 2.738 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.240 -14.376 0.592 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.520 -14.619 0.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.556 -16.554 1.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.451 -15.865 2.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.118 -15.629 2.662 1.00 0.00 H new ATOM 148 N PRO A 11 -1.572 -7.984 2.731 1.00 0.00 N ATOM 149 CA PRO A 11 -2.517 -6.971 3.170 1.00 0.00 C ATOM 150 C PRO A 11 -2.146 -5.596 2.610 1.00 0.00 C ATOM 151 O PRO A 11 -1.038 -5.404 2.110 1.00 0.00 O ATOM 152 CB PRO A 11 -2.475 -7.026 4.688 1.00 0.00 C ATOM 153 CG PRO A 11 -1.179 -7.735 5.044 1.00 0.00 C ATOM 154 CD PRO A 11 -0.647 -8.395 3.783 1.00 0.00 C ATOM 0 HA PRO A 11 -3.528 -7.153 2.806 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.502 -6.024 5.116 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.336 -7.565 5.083 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.452 -7.026 5.439 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.352 -8.480 5.821 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.370 -8.070 3.565 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.620 -9.480 3.885 1.00 0.00 H new ATOM 162 N ASN A 12 -3.092 -4.675 2.714 1.00 0.00 N ATOM 163 CA ASN A 12 -2.879 -3.324 2.225 1.00 0.00 C ATOM 164 C ASN A 12 -3.950 -2.400 2.808 1.00 0.00 C ATOM 165 O ASN A 12 -5.014 -2.226 2.216 1.00 0.00 O ATOM 166 CB ASN A 12 -2.985 -3.267 0.700 1.00 0.00 C ATOM 167 CG ASN A 12 -4.146 -4.128 0.198 1.00 0.00 C ATOM 168 OD1 ASN A 12 -5.288 -3.702 0.138 1.00 0.00 O ATOM 169 ND2 ASN A 12 -3.792 -5.360 -0.158 1.00 0.00 N ATOM 0 H ASN A 12 -4.009 -4.838 3.130 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.881 -3.009 2.529 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.128 -2.235 0.380 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.052 -3.612 0.254 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.495 -6.012 -0.506 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.818 -5.653 -0.083 1.00 0.00 H new ATOM 176 N VAL A 13 -3.631 -1.832 3.962 1.00 0.00 N ATOM 177 CA VAL A 13 -4.553 -0.930 4.631 1.00 0.00 C ATOM 178 C VAL A 13 -4.789 0.298 3.749 1.00 0.00 C ATOM 179 O VAL A 13 -5.933 0.650 3.463 1.00 0.00 O ATOM 180 CB VAL A 13 -4.020 -0.574 6.021 1.00 0.00 C ATOM 181 CG1 VAL A 13 -4.641 0.728 6.529 1.00 0.00 C ATOM 182 CG2 VAL A 13 -4.258 -1.718 7.009 1.00 0.00 C ATOM 0 H VAL A 13 -2.748 -1.979 4.450 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.519 -1.413 4.781 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.944 -0.422 5.939 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.245 0.958 7.518 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.397 1.539 5.843 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.724 0.616 6.588 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.870 -1.439 7.989 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.327 -1.917 7.085 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.747 -2.614 6.658 1.00 0.00 H new ATOM 192 N PRO A 14 -3.661 0.933 3.333 1.00 0.00 N ATOM 193 CA PRO A 14 -3.734 2.113 2.490 1.00 0.00 C ATOM 194 C PRO A 14 -4.096 1.738 1.051 1.00 0.00 C ATOM 195 O PRO A 14 -3.945 0.585 0.650 1.00 0.00 O ATOM 196 CB PRO A 14 -2.367 2.767 2.607 1.00 0.00 C ATOM 197 CG PRO A 14 -1.434 1.689 3.136 1.00 0.00 C ATOM 198 CD PRO A 14 -2.290 0.544 3.653 1.00 0.00 C ATOM 0 HA PRO A 14 -4.518 2.803 2.801 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.027 3.138 1.640 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.399 3.622 3.283 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.767 1.341 2.347 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.805 2.086 3.933 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.023 -0.398 3.173 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.158 0.404 4.726 1.00 0.00 H new ATOM 206 N THR A 15 -4.566 2.734 0.314 1.00 0.00 N ATOM 207 CA THR A 15 -4.950 2.523 -1.072 1.00 0.00 C ATOM 208 C THR A 15 -3.750 2.738 -1.996 1.00 0.00 C ATOM 209 O THR A 15 -3.720 2.219 -3.111 1.00 0.00 O ATOM 210 CB THR A 15 -6.129 3.447 -1.381 1.00 0.00 C ATOM 211 OG1 THR A 15 -6.686 2.910 -2.578 1.00 0.00 O ATOM 212 CG2 THR A 15 -5.681 4.855 -1.778 1.00 0.00 C ATOM 0 H THR A 15 -4.690 3.689 0.650 1.00 0.00 H new ATOM 0 HA THR A 15 -5.271 1.495 -1.242 1.00 0.00 H new ATOM 0 HB THR A 15 -6.782 3.506 -0.510 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.458 3.449 -2.850 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.556 5.470 -1.987 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.112 5.299 -0.962 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.055 4.800 -2.669 1.00 0.00 H new ATOM 220 N ILE A 16 -2.790 3.505 -1.499 1.00 0.00 N ATOM 221 CA ILE A 16 -1.591 3.795 -2.267 1.00 0.00 C ATOM 222 C ILE A 16 -0.500 4.308 -1.325 1.00 0.00 C ATOM 223 O ILE A 16 -0.785 5.042 -0.381 1.00 0.00 O ATOM 224 CB ILE A 16 -1.910 4.752 -3.418 1.00 0.00 C ATOM 225 CG1 ILE A 16 -0.815 4.710 -4.485 1.00 0.00 C ATOM 226 CG2 ILE A 16 -2.152 6.171 -2.900 1.00 0.00 C ATOM 227 CD1 ILE A 16 -1.213 3.791 -5.643 1.00 0.00 C ATOM 0 H ILE A 16 -2.818 3.934 -0.574 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.209 2.888 -2.735 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.834 4.421 -3.892 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.630 5.716 -4.861 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.117 4.359 -4.041 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.377 6.831 -3.738 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.993 6.167 -2.206 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.259 6.528 -2.386 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.417 3.779 -6.388 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.373 2.781 -5.267 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.132 4.158 -6.100 1.00 0.00 H new ATOM 239 N ARG A 17 0.727 3.901 -1.616 1.00 0.00 N ATOM 240 CA ARG A 17 1.863 4.310 -0.807 1.00 0.00 C ATOM 241 C ARG A 17 2.038 5.829 -0.868 1.00 0.00 C ATOM 242 O ARG A 17 2.650 6.423 0.018 1.00 0.00 O ATOM 243 CB ARG A 17 3.150 3.635 -1.284 1.00 0.00 C ATOM 244 CG ARG A 17 3.695 4.319 -2.540 1.00 0.00 C ATOM 245 CD ARG A 17 4.880 3.542 -3.117 1.00 0.00 C ATOM 246 NE ARG A 17 5.369 4.205 -4.346 1.00 0.00 N ATOM 247 CZ ARG A 17 6.354 3.715 -5.130 1.00 0.00 C ATOM 248 NH1 ARG A 17 6.964 2.552 -4.817 1.00 0.00 N ATOM 249 NH2 ARG A 17 6.711 4.391 -6.206 1.00 0.00 N ATOM 0 H ARG A 17 0.959 3.292 -2.401 1.00 0.00 H new ATOM 0 HA ARG A 17 1.666 4.005 0.221 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.898 3.671 -0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.957 2.583 -1.493 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.906 4.395 -3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.005 5.336 -2.299 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.682 3.486 -2.381 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.580 2.518 -3.341 1.00 0.00 H new ATOM 0 HE ARG A 17 4.935 5.087 -4.618 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.682 2.036 -3.983 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.707 2.189 -5.414 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.245 5.269 -6.435 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.453 4.035 -6.809 1.00 0.00 H new ATOM 262 N THR A 18 1.490 6.414 -1.923 1.00 0.00 N ATOM 263 CA THR A 18 1.578 7.852 -2.111 1.00 0.00 C ATOM 264 C THR A 18 0.846 8.583 -0.984 1.00 0.00 C ATOM 265 O THR A 18 1.129 9.748 -0.709 1.00 0.00 O ATOM 266 CB THR A 18 1.033 8.181 -3.503 1.00 0.00 C ATOM 267 OG1 THR A 18 1.627 7.200 -4.349 1.00 0.00 O ATOM 268 CG2 THR A 18 1.567 9.510 -4.041 1.00 0.00 C ATOM 0 H THR A 18 0.983 5.918 -2.656 1.00 0.00 H new ATOM 0 HA THR A 18 2.611 8.195 -2.061 1.00 0.00 H new ATOM 0 HB THR A 18 -0.056 8.215 -3.468 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.326 7.338 -5.271 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.150 9.696 -5.031 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.278 10.317 -3.368 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.654 9.465 -4.108 1.00 0.00 H new ATOM 276 N ALA A 19 -0.080 7.869 -0.362 1.00 0.00 N ATOM 277 CA ALA A 19 -0.854 8.435 0.730 1.00 0.00 C ATOM 278 C ALA A 19 0.076 8.737 1.906 1.00 0.00 C ATOM 279 O ALA A 19 -0.101 9.736 2.602 1.00 0.00 O ATOM 280 CB ALA A 19 -1.981 7.473 1.110 1.00 0.00 C ATOM 0 H ALA A 19 -0.312 6.903 -0.593 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.316 9.374 0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.561 7.898 1.929 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.630 7.315 0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.555 6.520 1.423 1.00 0.00 H new ATOM 286 N LYS A 20 1.047 7.855 2.093 1.00 0.00 N ATOM 287 CA LYS A 20 2.005 8.015 3.174 1.00 0.00 C ATOM 288 C LYS A 20 2.855 9.261 2.916 1.00 0.00 C ATOM 289 O LYS A 20 3.153 10.015 3.841 1.00 0.00 O ATOM 290 CB LYS A 20 2.827 6.737 3.354 1.00 0.00 C ATOM 291 CG LYS A 20 1.946 5.581 3.833 1.00 0.00 C ATOM 292 CD LYS A 20 2.798 4.393 4.285 1.00 0.00 C ATOM 293 CE LYS A 20 1.936 3.145 4.484 1.00 0.00 C ATOM 294 NZ LYS A 20 2.730 2.060 5.103 1.00 0.00 N ATOM 0 H LYS A 20 1.191 7.027 1.514 1.00 0.00 H new ATOM 0 HA LYS A 20 1.489 8.171 4.121 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.302 6.470 2.410 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.626 6.913 4.074 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.317 5.916 4.657 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.279 5.270 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.570 4.191 3.543 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.308 4.640 5.216 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.081 3.384 5.116 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.540 2.812 3.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.130 1.220 5.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.532 1.821 4.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.087 2.375 6.028 1.00 0.00 H new ATOM 307 N VAL A 21 3.221 9.438 1.655 1.00 0.00 N ATOM 308 CA VAL A 21 4.030 10.580 1.264 1.00 0.00 C ATOM 309 C VAL A 21 3.210 11.861 1.429 1.00 0.00 C ATOM 310 O VAL A 21 3.730 12.882 1.876 1.00 0.00 O ATOM 311 CB VAL A 21 4.556 10.386 -0.159 1.00 0.00 C ATOM 312 CG1 VAL A 21 5.114 11.695 -0.721 1.00 0.00 C ATOM 313 CG2 VAL A 21 5.608 9.276 -0.208 1.00 0.00 C ATOM 0 H VAL A 21 2.972 8.810 0.891 1.00 0.00 H new ATOM 0 HA VAL A 21 4.904 10.668 1.910 1.00 0.00 H new ATOM 0 HB VAL A 21 3.718 10.082 -0.787 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.481 11.529 -1.734 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.326 12.448 -0.740 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.933 12.042 -0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.966 9.158 -1.231 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.444 9.538 0.441 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.165 8.340 0.131 1.00 0.00 H new ATOM 323 N GLN A 22 1.941 11.765 1.059 1.00 0.00 N ATOM 324 CA GLN A 22 1.044 12.904 1.161 1.00 0.00 C ATOM 325 C GLN A 22 0.789 13.250 2.629 1.00 0.00 C ATOM 326 O GLN A 22 0.714 14.423 2.990 1.00 0.00 O ATOM 327 CB GLN A 22 -0.269 12.634 0.425 1.00 0.00 C ATOM 328 CG GLN A 22 -1.131 13.897 0.359 1.00 0.00 C ATOM 329 CD GLN A 22 -2.397 13.655 -0.465 1.00 0.00 C ATOM 330 OE1 GLN A 22 -3.486 13.487 0.058 1.00 0.00 O ATOM 331 NE2 GLN A 22 -2.193 13.647 -1.779 1.00 0.00 N ATOM 0 H GLN A 22 1.513 10.917 0.688 1.00 0.00 H new ATOM 0 HA GLN A 22 1.520 13.761 0.684 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.058 12.280 -0.584 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.818 11.841 0.933 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.403 14.209 1.367 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.556 14.711 -0.082 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.254 13.794 -2.150 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.975 13.494 -2.416 1.00 0.00 H new