USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 170 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 1 ARG N :NH3+ 135:sc= 0.0075 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.036 K(o=0.036,f=-1) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0142 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.96! C(o=-0.96!,f=-1.3!) USER MOD Single : A 14 GLN : amide:sc= -1.02 K(o=-1,f=-0.25) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 156:sc= -0.0219 (180deg=-0.248) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.040 15.277 -4.175 1.00 0.00 N ATOM 2 CA ARG A 1 0.736 13.843 -4.415 1.00 0.00 C ATOM 3 C ARG A 1 -0.631 13.673 -5.071 1.00 0.00 C ATOM 4 O ARG A 1 -1.589 14.360 -4.715 1.00 0.00 O ATOM 5 CB ARG A 1 0.772 13.106 -3.075 1.00 0.00 C ATOM 6 CG ARG A 1 2.150 12.579 -2.709 1.00 0.00 C ATOM 7 CD ARG A 1 2.277 12.342 -1.213 1.00 0.00 C ATOM 8 NE ARG A 1 3.424 11.500 -0.888 1.00 0.00 N ATOM 9 CZ ARG A 1 3.434 10.180 -1.042 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.360 9.559 -1.509 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.517 9.482 -0.730 1.00 0.00 N ATOM 0 H1 ARG A 1 1.427 15.394 -3.217 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.738 15.605 -4.873 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.168 15.837 -4.267 1.00 0.00 H new ATOM 0 HA ARG A 1 1.481 13.428 -5.093 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.429 13.780 -2.290 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.070 12.273 -3.109 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.338 11.648 -3.243 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.910 13.291 -3.031 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.374 13.300 -0.701 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.366 11.873 -0.842 1.00 0.00 H new ATOM 0 HE ARG A 1 4.264 11.949 -0.523 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.526 10.094 -1.750 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.368 8.546 -1.627 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.345 9.958 -0.371 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.523 8.469 -0.849 1.00 0.00 H new ATOM 27 N PRO A 2 -0.742 12.754 -6.045 1.00 0.00 N ATOM 28 CA PRO A 2 -1.996 12.498 -6.752 1.00 0.00 C ATOM 29 C PRO A 2 -2.934 11.588 -5.967 1.00 0.00 C ATOM 30 O PRO A 2 -2.490 10.708 -5.230 1.00 0.00 O ATOM 31 CB PRO A 2 -1.528 11.805 -8.027 1.00 0.00 C ATOM 32 CG PRO A 2 -0.309 11.057 -7.610 1.00 0.00 C ATOM 33 CD PRO A 2 0.351 11.889 -6.538 1.00 0.00 C ATOM 0 HA PRO A 2 -2.568 13.410 -6.921 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.292 11.134 -8.419 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.303 12.526 -8.813 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.570 10.069 -7.230 1.00 0.00 H new ATOM 0 HG3 PRO A 2 0.363 10.907 -8.455 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.759 11.266 -5.742 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.177 12.476 -6.939 1.00 0.00 H new ATOM 41 N GLU A 3 -4.234 11.800 -6.138 1.00 0.00 N ATOM 42 CA GLU A 3 -5.238 10.991 -5.455 1.00 0.00 C ATOM 43 C GLU A 3 -5.891 9.997 -6.414 1.00 0.00 C ATOM 44 O GLU A 3 -6.590 9.079 -5.986 1.00 0.00 O ATOM 45 CB GLU A 3 -6.309 11.888 -4.830 1.00 0.00 C ATOM 46 CG GLU A 3 -6.699 11.478 -3.419 1.00 0.00 C ATOM 47 CD GLU A 3 -7.839 10.479 -3.392 1.00 0.00 C ATOM 48 OE1 GLU A 3 -7.593 9.289 -3.678 1.00 0.00 O ATOM 49 OE2 GLU A 3 -8.979 10.886 -3.084 1.00 0.00 O ATOM 0 H GLU A 3 -4.618 12.525 -6.744 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.735 10.430 -4.668 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.946 12.916 -4.813 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.197 11.874 -5.462 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.832 11.047 -2.918 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.986 12.365 -2.854 1.00 0.00 H new ATOM 56 N CYS A 4 -5.665 10.187 -7.714 1.00 0.00 N ATOM 57 CA CYS A 4 -6.238 9.308 -8.725 1.00 0.00 C ATOM 58 C CYS A 4 -5.392 9.327 -9.997 1.00 0.00 C ATOM 59 O CYS A 4 -4.664 10.284 -10.258 1.00 0.00 O ATOM 60 CB CYS A 4 -7.682 9.738 -9.025 1.00 0.00 C ATOM 61 SG CYS A 4 -8.376 9.091 -10.584 1.00 0.00 S ATOM 0 H CYS A 4 -5.090 10.942 -8.088 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.246 8.287 -8.344 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.319 9.416 -8.201 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.722 10.827 -9.052 1.00 0.00 H new ATOM 66 N VAL A 5 -5.498 8.260 -10.786 1.00 0.00 N ATOM 67 CA VAL A 5 -4.746 8.150 -12.034 1.00 0.00 C ATOM 68 C VAL A 5 -5.687 7.963 -13.221 1.00 0.00 C ATOM 69 O VAL A 5 -5.952 8.902 -13.970 1.00 0.00 O ATOM 70 CB VAL A 5 -3.722 6.986 -12.014 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.303 7.532 -12.063 1.00 0.00 C ATOM 72 CG2 VAL A 5 -3.910 6.095 -10.796 1.00 0.00 C ATOM 0 H VAL A 5 -6.097 7.460 -10.583 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.195 9.084 -12.139 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.896 6.373 -12.898 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.594 6.704 -12.048 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.167 8.110 -12.977 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.130 8.173 -11.199 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.175 5.291 -10.817 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.777 6.685 -9.889 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.913 5.670 -10.808 1.00 0.00 H new ATOM 82 N LEU A 6 -6.186 6.742 -13.385 1.00 0.00 N ATOM 83 CA LEU A 6 -7.093 6.423 -14.479 1.00 0.00 C ATOM 84 C LEU A 6 -8.536 6.764 -14.116 1.00 0.00 C ATOM 85 O LEU A 6 -8.873 6.906 -12.941 1.00 0.00 O ATOM 86 CB LEU A 6 -6.980 4.940 -14.818 1.00 0.00 C ATOM 87 CG LEU A 6 -7.255 4.573 -16.252 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.323 5.349 -17.143 1.00 0.00 C ATOM 89 CD2 LEU A 6 -7.057 3.084 -16.433 1.00 0.00 C ATOM 0 H LEU A 6 -5.976 5.955 -12.771 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.812 7.022 -15.345 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.975 4.604 -14.563 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.672 4.388 -14.182 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.283 4.821 -16.517 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.515 5.090 -18.184 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.487 6.417 -16.999 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.291 5.103 -16.892 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.255 2.814 -17.470 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.030 2.820 -16.179 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.743 2.544 -15.780 1.00 0.00 H new ATOM 101 N ASN A 7 -9.385 6.883 -15.133 1.00 0.00 N ATOM 102 CA ASN A 7 -10.794 7.197 -14.918 1.00 0.00 C ATOM 103 C ASN A 7 -11.475 6.074 -14.144 1.00 0.00 C ATOM 104 O ASN A 7 -12.282 6.323 -13.248 1.00 0.00 O ATOM 105 CB ASN A 7 -11.505 7.415 -16.257 1.00 0.00 C ATOM 106 CG ASN A 7 -11.479 8.866 -16.698 1.00 0.00 C ATOM 107 OD1 ASN A 7 -10.576 9.620 -16.338 1.00 0.00 O ATOM 108 ND2 ASN A 7 -12.474 9.264 -17.483 1.00 0.00 N ATOM 0 H ASN A 7 -9.123 6.767 -16.112 1.00 0.00 H new ATOM 0 HA ASN A 7 -10.856 8.116 -14.335 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.032 6.798 -17.021 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -12.540 7.082 -16.174 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -12.510 10.229 -17.812 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -13.202 8.605 -17.757 1.00 0.00 H new ATOM 115 N SER A 8 -11.137 4.837 -14.494 1.00 0.00 N ATOM 116 CA SER A 8 -11.707 3.671 -13.830 1.00 0.00 C ATOM 117 C SER A 8 -11.396 3.687 -12.336 1.00 0.00 C ATOM 118 O SER A 8 -12.078 3.036 -11.545 1.00 0.00 O ATOM 119 CB SER A 8 -11.169 2.385 -14.461 1.00 0.00 C ATOM 120 OG SER A 8 -11.118 2.491 -15.873 1.00 0.00 O ATOM 0 H SER A 8 -10.471 4.617 -15.234 1.00 0.00 H new ATOM 0 HA SER A 8 -12.789 3.705 -13.957 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.172 2.175 -14.073 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.804 1.545 -14.179 1.00 0.00 H new ATOM 0 HG SER A 8 -10.769 1.657 -16.251 1.00 0.00 H new ATOM 126 N ASP A 9 -10.361 4.434 -11.955 1.00 0.00 N ATOM 127 CA ASP A 9 -9.963 4.534 -10.556 1.00 0.00 C ATOM 128 C ASP A 9 -11.166 4.827 -9.665 1.00 0.00 C ATOM 129 O ASP A 9 -11.309 4.248 -8.587 1.00 0.00 O ATOM 130 CB ASP A 9 -8.908 5.628 -10.381 1.00 0.00 C ATOM 131 CG ASP A 9 -8.179 5.524 -9.056 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.229 4.719 -8.963 1.00 0.00 O ATOM 133 OD2 ASP A 9 -8.559 6.247 -8.111 1.00 0.00 O ATOM 0 H ASP A 9 -9.784 4.978 -12.597 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.538 3.576 -10.258 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.186 5.566 -11.195 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.386 6.605 -10.453 1.00 0.00 H new ATOM 138 N CYS A 10 -12.029 5.728 -10.123 1.00 0.00 N ATOM 139 CA CYS A 10 -13.218 6.101 -9.374 1.00 0.00 C ATOM 140 C CYS A 10 -14.403 5.228 -9.787 1.00 0.00 C ATOM 141 O CYS A 10 -14.268 4.344 -10.632 1.00 0.00 O ATOM 142 CB CYS A 10 -13.550 7.574 -9.611 1.00 0.00 C ATOM 143 SG CYS A 10 -12.105 8.639 -9.935 1.00 0.00 S ATOM 0 H CYS A 10 -11.924 6.214 -11.014 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.021 5.947 -8.313 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.234 7.647 -10.456 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.079 7.958 -8.739 1.00 0.00 H new ATOM 148 N PRO A 11 -15.580 5.461 -9.187 1.00 0.00 N ATOM 149 CA PRO A 11 -16.792 4.699 -9.479 1.00 0.00 C ATOM 150 C PRO A 11 -17.505 5.200 -10.731 1.00 0.00 C ATOM 151 O PRO A 11 -17.195 6.274 -11.248 1.00 0.00 O ATOM 152 CB PRO A 11 -17.673 4.931 -8.238 1.00 0.00 C ATOM 153 CG PRO A 11 -16.876 5.810 -7.321 1.00 0.00 C ATOM 154 CD PRO A 11 -15.836 6.475 -8.168 1.00 0.00 C ATOM 0 HA PRO A 11 -16.572 3.649 -9.673 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.615 5.406 -8.512 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -17.921 3.986 -7.754 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -17.516 6.550 -6.840 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -16.413 5.224 -6.527 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -16.198 7.407 -8.602 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -14.939 6.716 -7.598 1.00 0.00 H new ATOM 162 N SER A 12 -18.464 4.416 -11.213 1.00 0.00 N ATOM 163 CA SER A 12 -19.224 4.781 -12.399 1.00 0.00 C ATOM 164 C SER A 12 -19.774 6.198 -12.279 1.00 0.00 C ATOM 165 O SER A 12 -20.036 6.680 -11.176 1.00 0.00 O ATOM 166 CB SER A 12 -20.371 3.792 -12.623 1.00 0.00 C ATOM 167 OG SER A 12 -20.417 3.360 -13.972 1.00 0.00 O ATOM 0 H SER A 12 -18.732 3.523 -10.799 1.00 0.00 H new ATOM 0 HA SER A 12 -18.551 4.744 -13.255 1.00 0.00 H new ATOM 0 HB2 SER A 12 -20.246 2.931 -11.966 1.00 0.00 H new ATOM 0 HB3 SER A 12 -21.318 4.262 -12.356 1.00 0.00 H new ATOM 0 HG SER A 12 -21.157 2.728 -14.088 1.00 0.00 H new ATOM 173 N ASN A 13 -19.946 6.860 -13.418 1.00 0.00 N ATOM 174 CA ASN A 13 -20.465 8.225 -13.444 1.00 0.00 C ATOM 175 C ASN A 13 -19.416 9.239 -12.978 1.00 0.00 C ATOM 176 O ASN A 13 -19.699 10.433 -12.891 1.00 0.00 O ATOM 177 CB ASN A 13 -21.719 8.342 -12.571 1.00 0.00 C ATOM 178 CG ASN A 13 -22.583 7.096 -12.622 1.00 0.00 C ATOM 179 OD1 ASN A 13 -22.764 6.410 -11.615 1.00 0.00 O ATOM 180 ND2 ASN A 13 -23.120 6.796 -13.798 1.00 0.00 N ATOM 0 H ASN A 13 -19.733 6.474 -14.338 1.00 0.00 H new ATOM 0 HA ASN A 13 -20.722 8.453 -14.478 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -21.423 8.532 -11.539 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -22.306 9.200 -12.898 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -23.709 5.969 -13.893 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -22.944 7.393 -14.606 1.00 0.00 H new ATOM 187 N GLN A 14 -18.206 8.765 -12.682 1.00 0.00 N ATOM 188 CA GLN A 14 -17.134 9.647 -12.232 1.00 0.00 C ATOM 189 C GLN A 14 -15.919 9.532 -13.147 1.00 0.00 C ATOM 190 O GLN A 14 -15.885 8.691 -14.046 1.00 0.00 O ATOM 191 CB GLN A 14 -16.738 9.314 -10.792 1.00 0.00 C ATOM 192 CG GLN A 14 -17.897 9.388 -9.810 1.00 0.00 C ATOM 193 CD GLN A 14 -17.678 10.423 -8.723 1.00 0.00 C ATOM 194 OE1 GLN A 14 -17.727 10.110 -7.533 1.00 0.00 O ATOM 195 NE2 GLN A 14 -17.435 11.664 -9.127 1.00 0.00 N ATOM 0 H GLN A 14 -17.946 7.781 -12.746 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.501 10.673 -12.270 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.312 8.311 -10.764 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.956 10.002 -10.471 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.813 9.625 -10.352 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -18.042 8.410 -9.351 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -17.403 11.879 -10.124 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -17.280 12.403 -8.441 1.00 0.00 H new ATOM 204 N ALA A 15 -14.924 10.381 -12.915 1.00 0.00 N ATOM 205 CA ALA A 15 -13.711 10.370 -13.723 1.00 0.00 C ATOM 206 C ALA A 15 -12.498 10.797 -12.905 1.00 0.00 C ATOM 207 O ALA A 15 -12.571 10.915 -11.681 1.00 0.00 O ATOM 208 CB ALA A 15 -13.875 11.275 -14.935 1.00 0.00 C ATOM 0 H ALA A 15 -14.934 11.084 -12.176 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.544 9.348 -14.064 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.961 11.257 -15.529 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.709 10.923 -15.542 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.072 12.295 -14.604 1.00 0.00 H new ATOM 214 N CYS A 16 -11.383 11.025 -13.590 1.00 0.00 N ATOM 215 CA CYS A 16 -10.149 11.437 -12.932 1.00 0.00 C ATOM 216 C CYS A 16 -9.729 12.831 -13.386 1.00 0.00 C ATOM 217 O CYS A 16 -9.168 12.999 -14.468 1.00 0.00 O ATOM 218 CB CYS A 16 -9.034 10.434 -13.227 1.00 0.00 C ATOM 219 SG CYS A 16 -7.706 10.406 -11.979 1.00 0.00 S ATOM 0 H CYS A 16 -11.309 10.931 -14.603 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.330 11.465 -11.857 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.468 9.437 -13.302 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.599 10.666 -14.199 1.00 0.00 H new ATOM 224 N VAL A 17 -10.005 13.828 -12.550 1.00 0.00 N ATOM 225 CA VAL A 17 -9.655 15.208 -12.864 1.00 0.00 C ATOM 226 C VAL A 17 -8.733 15.795 -11.801 1.00 0.00 C ATOM 227 O VAL A 17 -8.879 15.509 -10.613 1.00 0.00 O ATOM 228 CB VAL A 17 -10.909 16.094 -12.983 1.00 0.00 C ATOM 229 CG1 VAL A 17 -10.530 17.501 -13.420 1.00 0.00 C ATOM 230 CG2 VAL A 17 -11.908 15.479 -13.950 1.00 0.00 C ATOM 0 H VAL A 17 -10.470 13.705 -11.650 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.138 15.192 -13.824 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.380 16.158 -12.002 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -11.429 18.112 -13.499 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.855 17.941 -12.686 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -10.034 17.460 -14.390 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -12.787 16.119 -14.021 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -11.449 15.382 -14.934 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -12.205 14.494 -13.589 1.00 0.00 H new ATOM 240 N ASN A 18 -7.781 16.617 -12.234 1.00 0.00 N ATOM 241 CA ASN A 18 -6.833 17.241 -11.316 1.00 0.00 C ATOM 242 C ASN A 18 -6.221 16.203 -10.382 1.00 0.00 C ATOM 243 O ASN A 18 -6.184 16.391 -9.166 1.00 0.00 O ATOM 244 CB ASN A 18 -7.524 18.334 -10.499 1.00 0.00 C ATOM 245 CG ASN A 18 -6.677 19.585 -10.371 1.00 0.00 C ATOM 246 OD1 ASN A 18 -5.472 19.511 -10.134 1.00 0.00 O ATOM 247 ND2 ASN A 18 -7.306 20.744 -10.528 1.00 0.00 N ATOM 0 H ASN A 18 -7.646 16.866 -13.214 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.035 17.690 -11.907 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.474 18.589 -10.969 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.753 17.950 -9.505 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.788 21.620 -10.453 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.307 20.759 -10.724 1.00 0.00 H new ATOM 254 N GLN A 19 -5.743 15.105 -10.959 1.00 0.00 N ATOM 255 CA GLN A 19 -5.136 14.035 -10.183 1.00 0.00 C ATOM 256 C GLN A 19 -6.043 13.627 -9.027 1.00 0.00 C ATOM 257 O GLN A 19 -5.573 13.172 -7.984 1.00 0.00 O ATOM 258 CB GLN A 19 -3.776 14.481 -9.651 1.00 0.00 C ATOM 259 CG GLN A 19 -2.670 14.438 -10.692 1.00 0.00 C ATOM 260 CD GLN A 19 -1.801 15.680 -10.672 1.00 0.00 C ATOM 261 OE1 GLN A 19 -2.065 16.647 -11.386 1.00 0.00 O ATOM 262 NE2 GLN A 19 -0.757 15.659 -9.851 1.00 0.00 N ATOM 0 H GLN A 19 -5.766 14.935 -11.964 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.998 13.172 -10.834 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.862 15.497 -9.266 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.498 13.844 -8.811 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.047 13.561 -10.519 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.112 14.324 -11.682 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.576 14.835 -9.277 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.136 16.466 -9.795 1.00 0.00 H new ATOM 271 N LYS A 20 -7.347 13.797 -9.221 1.00 0.00 N ATOM 272 CA LYS A 20 -8.326 13.452 -8.199 1.00 0.00 C ATOM 273 C LYS A 20 -9.636 12.991 -8.831 1.00 0.00 C ATOM 274 O LYS A 20 -9.891 13.242 -10.009 1.00 0.00 O ATOM 275 CB LYS A 20 -8.583 14.655 -7.288 1.00 0.00 C ATOM 276 CG LYS A 20 -7.941 14.528 -5.917 1.00 0.00 C ATOM 277 CD LYS A 20 -8.401 15.636 -4.985 1.00 0.00 C ATOM 278 CE LYS A 20 -7.246 16.538 -4.579 1.00 0.00 C ATOM 279 NZ LYS A 20 -6.577 17.152 -5.759 1.00 0.00 N ATOM 0 H LYS A 20 -7.750 14.173 -10.079 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.922 12.631 -7.606 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.207 15.555 -7.774 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.658 14.784 -7.166 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.191 13.559 -5.485 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.856 14.562 -6.017 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.172 16.229 -5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.854 15.200 -4.095 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.614 17.325 -3.921 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.518 15.961 -4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.099 18.029 -5.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.876 16.488 -6.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.287 17.368 -6.487 1.00 0.00 H new ATOM 293 N CYS A 21 -10.461 12.315 -8.040 1.00 0.00 N ATOM 294 CA CYS A 21 -11.743 11.816 -8.517 1.00 0.00 C ATOM 295 C CYS A 21 -12.801 12.915 -8.494 1.00 0.00 C ATOM 296 O CYS A 21 -12.943 13.631 -7.503 1.00 0.00 O ATOM 297 CB CYS A 21 -12.197 10.636 -7.658 1.00 0.00 C ATOM 298 SG CYS A 21 -11.393 9.058 -8.082 1.00 0.00 S ATOM 0 H CYS A 21 -10.263 12.100 -7.063 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.618 11.484 -9.548 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.997 10.864 -6.611 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.276 10.521 -7.759 1.00 0.00 H new ATOM 303 N ARG A 22 -13.541 13.042 -9.592 1.00 0.00 N ATOM 304 CA ARG A 22 -14.586 14.054 -9.694 1.00 0.00 C ATOM 305 C ARG A 22 -15.722 13.579 -10.594 1.00 0.00 C ATOM 306 O ARG A 22 -15.700 12.456 -11.099 1.00 0.00 O ATOM 307 CB ARG A 22 -14.006 15.362 -10.231 1.00 0.00 C ATOM 308 CG ARG A 22 -13.365 16.226 -9.158 1.00 0.00 C ATOM 309 CD ARG A 22 -13.924 17.639 -9.169 1.00 0.00 C ATOM 310 NE ARG A 22 -12.890 18.635 -8.907 1.00 0.00 N ATOM 311 CZ ARG A 22 -12.449 18.937 -7.691 1.00 0.00 C ATOM 312 NH1 ARG A 22 -12.961 18.330 -6.630 1.00 0.00 N ATOM 313 NH2 ARG A 22 -11.496 19.846 -7.535 1.00 0.00 N ATOM 0 H ARG A 22 -13.436 12.458 -10.422 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.988 14.225 -8.696 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.263 15.134 -10.995 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.799 15.929 -10.717 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.532 15.776 -8.180 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.287 16.260 -9.313 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.385 17.840 -10.136 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.709 17.725 -8.418 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.483 19.127 -9.702 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.694 17.630 -6.747 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.622 18.562 -5.696 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.100 20.315 -8.350 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.159 20.076 -6.600 1.00 0.00 H new ATOM 327 N ASP A 23 -16.715 14.441 -10.788 1.00 0.00 N ATOM 328 CA ASP A 23 -17.863 14.109 -11.627 1.00 0.00 C ATOM 329 C ASP A 23 -17.973 15.071 -12.809 1.00 0.00 C ATOM 330 O ASP A 23 -18.534 16.159 -12.682 1.00 0.00 O ATOM 331 CB ASP A 23 -19.150 14.148 -10.800 1.00 0.00 C ATOM 332 CG ASP A 23 -19.237 15.386 -9.928 1.00 0.00 C ATOM 333 OD1 ASP A 23 -18.313 15.606 -9.116 1.00 0.00 O ATOM 334 OD2 ASP A 23 -20.229 16.134 -10.056 1.00 0.00 O ATOM 0 H ASP A 23 -16.749 15.374 -10.377 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.718 13.101 -12.017 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -20.010 14.116 -11.469 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -19.202 13.259 -10.171 1.00 0.00 H new ATOM 339 N PRO A 24 -17.438 14.679 -13.978 1.00 0.00 N ATOM 340 CA PRO A 24 -17.481 15.513 -15.186 1.00 0.00 C ATOM 341 C PRO A 24 -18.900 15.700 -15.712 1.00 0.00 C ATOM 342 O PRO A 24 -19.810 14.999 -15.222 1.00 0.00 O ATOM 343 CB PRO A 24 -16.635 14.731 -16.196 1.00 0.00 C ATOM 344 CG PRO A 24 -16.671 13.322 -15.715 1.00 0.00 C ATOM 345 CD PRO A 24 -16.753 13.396 -14.216 1.00 0.00 C ATOM 346 OXT PRO A 24 -19.089 16.548 -16.610 1.00 0.00 O ATOM 0 HA PRO A 24 -17.113 16.521 -14.994 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -17.043 14.815 -17.203 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -15.614 15.110 -16.233 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -17.530 12.791 -16.127 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -15.780 12.779 -16.030 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -17.313 12.558 -13.802 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -15.764 13.376 -13.757 1.00 0.00 H new