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+ -119:sc= 0 (180deg=-0.00898) USER MOD Single : A 7 ASN : amide:sc= 0.946 K(o=0.95,f=-5.1!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -2.28 K(o=-2.3,f=-4.2!) USER MOD Single : A 14 GLN : amide:sc= -1.79 K(o=-1.8,f=-0.61) USER MOD Single : A 18 ASN : amide:sc=-0.000304 X(o=-0.0003,f=-0.26) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 20 LYS NZ :NH3+ 149:sc= -0.159 (180deg=-0.947) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.147 13.043 -4.316 1.00 0.00 N ATOM 2 CA ARG A 1 1.175 11.922 -4.389 1.00 0.00 C ATOM 3 C ARG A 1 -0.227 12.429 -4.726 1.00 0.00 C ATOM 4 O ARG A 1 -0.889 13.043 -3.890 1.00 0.00 O ATOM 5 CB ARG A 1 1.162 11.204 -3.038 1.00 0.00 C ATOM 6 CG ARG A 1 2.341 10.267 -2.837 1.00 0.00 C ATOM 7 CD ARG A 1 2.212 9.022 -3.698 1.00 0.00 C ATOM 8 NE ARG A 1 3.514 8.485 -4.082 1.00 0.00 N ATOM 9 CZ ARG A 1 3.673 7.351 -4.757 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.616 6.640 -5.123 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.891 6.927 -5.066 1.00 0.00 N ATOM 0 H1 ARG A 1 2.889 12.906 -5.032 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.655 13.941 -4.495 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.578 13.067 -3.370 1.00 0.00 H new ATOM 0 HA ARG A 1 1.477 11.236 -5.180 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.159 11.947 -2.241 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.237 10.635 -2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.267 10.787 -3.083 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.405 9.980 -1.787 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.652 8.261 -3.154 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.639 9.259 -4.594 1.00 0.00 H new ATOM 0 HE ARG A 1 4.348 9.009 -3.818 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.678 6.963 -4.887 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.741 5.770 -5.641 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.707 7.471 -4.786 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.012 6.057 -5.584 1.00 0.00 H new ATOM 27 N PRO A 2 -0.703 12.179 -5.960 1.00 0.00 N ATOM 28 CA PRO A 2 -2.035 12.616 -6.394 1.00 0.00 C ATOM 29 C PRO A 2 -3.153 11.865 -5.677 1.00 0.00 C ATOM 30 O PRO A 2 -2.895 10.960 -4.885 1.00 0.00 O ATOM 31 CB PRO A 2 -2.048 12.293 -7.889 1.00 0.00 C ATOM 32 CG PRO A 2 -1.057 11.193 -8.047 1.00 0.00 C ATOM 33 CD PRO A 2 0.014 11.452 -7.025 1.00 0.00 C ATOM 0 HA PRO A 2 -2.210 13.669 -6.171 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.040 11.983 -8.218 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.772 13.163 -8.485 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.524 10.221 -7.886 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.641 11.184 -9.055 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.450 10.524 -6.655 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.830 12.045 -7.438 1.00 0.00 H new ATOM 41 N GLU A 3 -4.394 12.246 -5.961 1.00 0.00 N ATOM 42 CA GLU A 3 -5.550 11.605 -5.343 1.00 0.00 C ATOM 43 C GLU A 3 -6.167 10.563 -6.274 1.00 0.00 C ATOM 44 O GLU A 3 -6.884 9.668 -5.828 1.00 0.00 O ATOM 45 CB GLU A 3 -6.599 12.653 -4.964 1.00 0.00 C ATOM 46 CG GLU A 3 -7.001 12.610 -3.499 1.00 0.00 C ATOM 47 CD GLU A 3 -8.494 12.783 -3.298 1.00 0.00 C ATOM 48 OE1 GLU A 3 -9.271 12.184 -4.070 1.00 0.00 O ATOM 49 OE2 GLU A 3 -8.887 13.519 -2.368 1.00 0.00 O ATOM 0 H GLU A 3 -4.625 12.994 -6.614 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.209 11.097 -4.441 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.210 13.644 -5.196 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.486 12.506 -5.580 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.688 11.659 -3.068 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.472 13.395 -2.958 1.00 0.00 H new ATOM 56 N CYS A 4 -5.885 10.685 -7.568 1.00 0.00 N ATOM 57 CA CYS A 4 -6.415 9.753 -8.555 1.00 0.00 C ATOM 58 C CYS A 4 -5.519 9.700 -9.790 1.00 0.00 C ATOM 59 O CYS A 4 -4.761 10.632 -10.057 1.00 0.00 O ATOM 60 CB CYS A 4 -7.836 10.155 -8.955 1.00 0.00 C ATOM 61 SG CYS A 4 -8.527 9.185 -10.333 1.00 0.00 S ATOM 0 H CYS A 4 -5.293 11.420 -7.956 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.440 8.760 -8.105 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.489 10.050 -8.088 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.839 11.210 -9.230 1.00 0.00 H new ATOM 66 N VAL A 5 -5.608 8.604 -10.540 1.00 0.00 N ATOM 67 CA VAL A 5 -4.801 8.437 -11.743 1.00 0.00 C ATOM 68 C VAL A 5 -5.676 8.231 -12.978 1.00 0.00 C ATOM 69 O VAL A 5 -5.816 9.132 -13.806 1.00 0.00 O ATOM 70 CB VAL A 5 -3.826 7.249 -11.609 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.966 7.120 -12.858 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.957 7.406 -10.370 1.00 0.00 C ATOM 0 H VAL A 5 -6.229 7.821 -10.336 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.227 9.356 -11.863 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.410 6.335 -11.501 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.285 6.277 -12.745 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.606 6.956 -13.725 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.391 8.035 -13.000 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.276 6.558 -10.293 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.381 8.328 -10.444 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.590 7.444 -9.484 1.00 0.00 H new ATOM 82 N LEU A 6 -6.257 7.041 -13.101 1.00 0.00 N ATOM 83 CA LEU A 6 -7.108 6.717 -14.237 1.00 0.00 C ATOM 84 C LEU A 6 -8.587 6.863 -13.883 1.00 0.00 C ATOM 85 O LEU A 6 -8.969 6.762 -12.717 1.00 0.00 O ATOM 86 CB LEU A 6 -6.822 5.289 -14.687 1.00 0.00 C ATOM 87 CG LEU A 6 -6.851 5.057 -16.172 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.927 6.041 -16.836 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.421 3.635 -16.465 1.00 0.00 C ATOM 0 H LEU A 6 -6.152 6.285 -12.425 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.887 7.414 -15.045 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.841 4.998 -14.311 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.551 4.627 -14.220 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.859 5.201 -16.560 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.940 5.882 -17.914 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.257 7.056 -16.615 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.914 5.899 -16.461 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.441 3.463 -17.541 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.410 3.476 -16.091 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.103 2.940 -15.974 1.00 0.00 H new ATOM 101 N ASN A 7 -9.415 7.087 -14.901 1.00 0.00 N ATOM 102 CA ASN A 7 -10.852 7.231 -14.699 1.00 0.00 C ATOM 103 C ASN A 7 -11.429 5.961 -14.088 1.00 0.00 C ATOM 104 O ASN A 7 -12.331 6.013 -13.252 1.00 0.00 O ATOM 105 CB ASN A 7 -11.550 7.531 -16.028 1.00 0.00 C ATOM 106 CG ASN A 7 -12.176 8.912 -16.053 1.00 0.00 C ATOM 107 OD1 ASN A 7 -11.549 9.897 -15.664 1.00 0.00 O ATOM 108 ND2 ASN A 7 -13.420 8.990 -16.511 1.00 0.00 N ATOM 0 H ASN A 7 -9.115 7.172 -15.872 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.022 8.063 -14.015 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.829 7.447 -16.841 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -12.321 6.782 -16.207 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -13.893 9.893 -16.550 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -13.902 8.147 -16.823 1.00 0.00 H new ATOM 115 N SER A 8 -10.891 4.818 -14.507 1.00 0.00 N ATOM 116 CA SER A 8 -11.344 3.530 -13.996 1.00 0.00 C ATOM 117 C SER A 8 -11.192 3.465 -12.480 1.00 0.00 C ATOM 118 O SER A 8 -11.857 2.670 -11.815 1.00 0.00 O ATOM 119 CB SER A 8 -10.556 2.392 -14.647 1.00 0.00 C ATOM 120 OG SER A 8 -9.181 2.463 -14.306 1.00 0.00 O ATOM 0 H SER A 8 -10.143 4.759 -15.198 1.00 0.00 H new ATOM 0 HA SER A 8 -12.400 3.419 -14.245 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.964 1.433 -14.327 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.668 2.441 -15.730 1.00 0.00 H new ATOM 0 HG SER A 8 -8.699 1.724 -14.733 1.00 0.00 H new ATOM 126 N ASP A 9 -10.315 4.307 -11.937 1.00 0.00 N ATOM 127 CA ASP A 9 -10.080 4.343 -10.497 1.00 0.00 C ATOM 128 C ASP A 9 -11.399 4.408 -9.733 1.00 0.00 C ATOM 129 O ASP A 9 -11.596 3.688 -8.754 1.00 0.00 O ATOM 130 CB ASP A 9 -9.206 5.545 -10.133 1.00 0.00 C ATOM 131 CG ASP A 9 -8.522 5.376 -8.790 1.00 0.00 C ATOM 132 OD1 ASP A 9 -8.926 4.473 -8.026 1.00 0.00 O ATOM 133 OD2 ASP A 9 -7.583 6.146 -8.501 1.00 0.00 O ATOM 0 H ASP A 9 -9.757 4.972 -12.472 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.562 3.427 -10.214 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.452 5.690 -10.906 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.820 6.445 -10.114 1.00 0.00 H new ATOM 138 N CYS A 10 -12.295 5.277 -10.186 1.00 0.00 N ATOM 139 CA CYS A 10 -13.593 5.445 -9.555 1.00 0.00 C ATOM 140 C CYS A 10 -14.682 4.842 -10.443 1.00 0.00 C ATOM 141 O CYS A 10 -14.394 4.352 -11.534 1.00 0.00 O ATOM 142 CB CYS A 10 -13.864 6.935 -9.324 1.00 0.00 C ATOM 143 SG CYS A 10 -12.375 7.980 -9.173 1.00 0.00 S ATOM 0 H CYS A 10 -12.142 5.879 -10.995 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.598 4.931 -8.594 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.470 7.310 -10.149 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.458 7.044 -8.417 1.00 0.00 H new ATOM 148 N PRO A 11 -15.951 4.866 -9.996 1.00 0.00 N ATOM 149 CA PRO A 11 -17.061 4.314 -10.774 1.00 0.00 C ATOM 150 C PRO A 11 -17.476 5.233 -11.918 1.00 0.00 C ATOM 151 O PRO A 11 -17.027 6.376 -12.005 1.00 0.00 O ATOM 152 CB PRO A 11 -18.182 4.194 -9.745 1.00 0.00 C ATOM 153 CG PRO A 11 -17.900 5.272 -8.758 1.00 0.00 C ATOM 154 CD PRO A 11 -16.405 5.429 -8.711 1.00 0.00 C ATOM 0 HA PRO A 11 -16.801 3.369 -11.252 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -19.160 4.325 -10.207 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -18.182 3.212 -9.271 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -18.379 6.205 -9.055 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -18.294 5.011 -7.776 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -16.116 6.475 -8.608 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.973 4.894 -7.865 1.00 0.00 H new ATOM 162 N SER A 12 -18.333 4.725 -12.797 1.00 0.00 N ATOM 163 CA SER A 12 -18.806 5.497 -13.940 1.00 0.00 C ATOM 164 C SER A 12 -19.264 6.890 -13.520 1.00 0.00 C ATOM 165 O SER A 12 -18.842 7.894 -14.094 1.00 0.00 O ATOM 166 CB SER A 12 -19.949 4.760 -14.640 1.00 0.00 C ATOM 167 OG SER A 12 -20.701 5.639 -15.457 1.00 0.00 O ATOM 0 H SER A 12 -18.715 3.781 -12.740 1.00 0.00 H new ATOM 0 HA SER A 12 -17.973 5.610 -14.633 1.00 0.00 H new ATOM 0 HB2 SER A 12 -19.545 3.951 -15.248 1.00 0.00 H new ATOM 0 HB3 SER A 12 -20.601 4.304 -13.895 1.00 0.00 H new ATOM 0 HG SER A 12 -21.424 5.142 -15.894 1.00 0.00 H new ATOM 173 N ASN A 13 -20.134 6.943 -12.520 1.00 0.00 N ATOM 174 CA ASN A 13 -20.658 8.210 -12.026 1.00 0.00 C ATOM 175 C ASN A 13 -19.532 9.185 -11.684 1.00 0.00 C ATOM 176 O ASN A 13 -19.738 10.398 -11.658 1.00 0.00 O ATOM 177 CB ASN A 13 -21.545 7.982 -10.800 1.00 0.00 C ATOM 178 CG ASN A 13 -20.751 7.579 -9.573 1.00 0.00 C ATOM 179 OD1 ASN A 13 -20.522 6.395 -9.327 1.00 0.00 O ATOM 180 ND2 ASN A 13 -20.327 8.567 -8.793 1.00 0.00 N ATOM 0 H ASN A 13 -20.493 6.121 -12.034 1.00 0.00 H new ATOM 0 HA ASN A 13 -21.258 8.651 -12.822 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -22.102 8.894 -10.584 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -22.277 7.207 -11.025 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -19.789 8.358 -7.952 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -20.540 9.535 -9.035 1.00 0.00 H new ATOM 187 N GLN A 14 -18.345 8.649 -11.417 1.00 0.00 N ATOM 188 CA GLN A 14 -17.192 9.477 -11.072 1.00 0.00 C ATOM 189 C GLN A 14 -16.207 9.559 -12.233 1.00 0.00 C ATOM 190 O GLN A 14 -16.461 9.034 -13.316 1.00 0.00 O ATOM 191 CB GLN A 14 -16.491 8.913 -9.835 1.00 0.00 C ATOM 192 CG GLN A 14 -17.282 9.096 -8.551 1.00 0.00 C ATOM 193 CD GLN A 14 -16.413 9.540 -7.391 1.00 0.00 C ATOM 194 OE1 GLN A 14 -16.342 8.871 -6.360 1.00 0.00 O ATOM 195 NE2 GLN A 14 -15.747 10.677 -7.555 1.00 0.00 N ATOM 0 H GLN A 14 -18.155 7.647 -11.433 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.551 10.483 -10.856 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.303 7.850 -9.987 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.520 9.396 -9.726 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.068 9.833 -8.715 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -17.773 8.158 -8.294 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -15.836 11.199 -8.427 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -15.147 11.028 -6.809 1.00 0.00 H new ATOM 204 N ALA A 15 -15.076 10.220 -11.997 1.00 0.00 N ATOM 205 CA ALA A 15 -14.048 10.369 -13.021 1.00 0.00 C ATOM 206 C ALA A 15 -12.726 10.813 -12.409 1.00 0.00 C ATOM 207 O ALA A 15 -12.657 11.152 -11.228 1.00 0.00 O ATOM 208 CB ALA A 15 -14.489 11.366 -14.079 1.00 0.00 C ATOM 0 H ALA A 15 -14.849 10.660 -11.105 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.902 9.396 -13.490 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.709 11.464 -14.834 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.408 11.015 -14.549 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.667 12.335 -13.614 1.00 0.00 H new ATOM 214 N CYS A 16 -11.678 10.817 -13.226 1.00 0.00 N ATOM 215 CA CYS A 16 -10.358 11.230 -12.774 1.00 0.00 C ATOM 216 C CYS A 16 -9.962 12.549 -13.428 1.00 0.00 C ATOM 217 O CYS A 16 -9.590 12.584 -14.600 1.00 0.00 O ATOM 218 CB CYS A 16 -9.322 10.154 -13.095 1.00 0.00 C ATOM 219 SG CYS A 16 -7.876 10.165 -11.987 1.00 0.00 S ATOM 0 H CYS A 16 -11.719 10.538 -14.206 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.393 11.370 -11.694 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.800 9.176 -13.042 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.981 10.287 -14.122 1.00 0.00 H new ATOM 224 N VAL A 17 -10.055 13.631 -12.666 1.00 0.00 N ATOM 225 CA VAL A 17 -9.717 14.954 -13.175 1.00 0.00 C ATOM 226 C VAL A 17 -8.799 15.703 -12.204 1.00 0.00 C ATOM 227 O VAL A 17 -9.020 15.702 -10.994 1.00 0.00 O ATOM 228 CB VAL A 17 -10.997 15.776 -13.460 1.00 0.00 C ATOM 229 CG1 VAL A 17 -12.018 15.543 -12.366 1.00 0.00 C ATOM 230 CG2 VAL A 17 -10.701 17.264 -13.625 1.00 0.00 C ATOM 0 H VAL A 17 -10.362 13.619 -11.693 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.177 14.822 -14.113 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.409 15.431 -14.408 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -12.915 16.126 -12.575 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -12.274 14.484 -12.327 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -11.601 15.851 -11.407 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -11.629 17.800 -13.823 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -10.248 17.648 -12.711 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -10.014 17.408 -14.459 1.00 0.00 H new ATOM 240 N ASN A 18 -7.768 16.339 -12.753 1.00 0.00 N ATOM 241 CA ASN A 18 -6.809 17.094 -11.951 1.00 0.00 C ATOM 242 C ASN A 18 -6.156 16.211 -10.891 1.00 0.00 C ATOM 243 O ASN A 18 -6.174 16.532 -9.704 1.00 0.00 O ATOM 244 CB ASN A 18 -7.495 18.288 -11.281 1.00 0.00 C ATOM 245 CG ASN A 18 -6.525 19.411 -10.971 1.00 0.00 C ATOM 246 OD1 ASN A 18 -5.458 19.186 -10.398 1.00 0.00 O ATOM 247 ND2 ASN A 18 -6.890 20.631 -11.349 1.00 0.00 N ATOM 0 H ASN A 18 -7.574 16.347 -13.754 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.030 17.457 -12.622 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.285 18.663 -11.932 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.973 17.959 -10.358 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.277 21.426 -11.167 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.783 20.773 -11.821 1.00 0.00 H new ATOM 254 N GLN A 19 -5.572 15.097 -11.330 1.00 0.00 N ATOM 255 CA GLN A 19 -4.902 14.169 -10.422 1.00 0.00 C ATOM 256 C GLN A 19 -5.749 13.897 -9.181 1.00 0.00 C ATOM 257 O GLN A 19 -5.217 13.618 -8.107 1.00 0.00 O ATOM 258 CB GLN A 19 -3.540 14.727 -10.008 1.00 0.00 C ATOM 259 CG GLN A 19 -2.398 14.264 -10.897 1.00 0.00 C ATOM 260 CD GLN A 19 -1.183 15.166 -10.804 1.00 0.00 C ATOM 261 OE1 GLN A 19 -0.341 15.005 -9.921 1.00 0.00 O ATOM 262 NE2 GLN A 19 -1.086 16.124 -11.719 1.00 0.00 N ATOM 0 H GLN A 19 -5.550 14.815 -12.310 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.762 13.227 -10.952 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.583 15.816 -10.023 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.332 14.431 -8.980 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.114 13.249 -10.618 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.740 14.227 -11.931 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.807 16.222 -12.434 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.290 16.762 -11.707 1.00 0.00 H new ATOM 271 N LYS A 20 -7.065 13.983 -9.336 1.00 0.00 N ATOM 272 CA LYS A 20 -7.977 13.748 -8.223 1.00 0.00 C ATOM 273 C LYS A 20 -9.347 13.306 -8.724 1.00 0.00 C ATOM 274 O LYS A 20 -9.921 13.923 -9.621 1.00 0.00 O ATOM 275 CB LYS A 20 -8.111 15.012 -7.373 1.00 0.00 C ATOM 276 CG LYS A 20 -9.148 14.896 -6.269 1.00 0.00 C ATOM 277 CD LYS A 20 -8.828 15.819 -5.105 1.00 0.00 C ATOM 278 CE LYS A 20 -10.083 16.476 -4.555 1.00 0.00 C ATOM 279 NZ LYS A 20 -11.221 15.520 -4.476 1.00 0.00 N ATOM 0 H LYS A 20 -7.523 14.213 -10.218 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.563 12.948 -7.609 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.144 15.245 -6.928 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.374 15.849 -8.020 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.133 15.139 -6.667 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.192 13.866 -5.916 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.336 15.252 -4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.126 16.587 -5.430 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.877 16.878 -3.563 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.360 17.318 -5.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.837 15.779 -3.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.766 15.555 -5.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.856 14.557 -4.333 1.00 0.00 H new ATOM 293 N CYS A 21 -9.868 12.235 -8.137 1.00 0.00 N ATOM 294 CA CYS A 21 -11.172 11.711 -8.522 1.00 0.00 C ATOM 295 C CYS A 21 -12.256 12.768 -8.346 1.00 0.00 C ATOM 296 O CYS A 21 -12.319 13.442 -7.319 1.00 0.00 O ATOM 297 CB CYS A 21 -11.511 10.474 -7.692 1.00 0.00 C ATOM 298 SG CYS A 21 -13.042 9.632 -8.205 1.00 0.00 S ATOM 0 H CYS A 21 -9.407 11.713 -7.392 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.128 11.433 -9.575 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.682 9.769 -7.755 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.602 10.765 -6.646 1.00 0.00 H new ATOM 303 N ARG A 22 -13.109 12.908 -9.355 1.00 0.00 N ATOM 304 CA ARG A 22 -14.190 13.883 -9.309 1.00 0.00 C ATOM 305 C ARG A 22 -15.242 13.585 -10.372 1.00 0.00 C ATOM 306 O ARG A 22 -14.962 12.916 -11.367 1.00 0.00 O ATOM 307 CB ARG A 22 -13.637 15.295 -9.505 1.00 0.00 C ATOM 308 CG ARG A 22 -13.652 16.133 -8.238 1.00 0.00 C ATOM 309 CD ARG A 22 -13.738 17.618 -8.550 1.00 0.00 C ATOM 310 NE ARG A 22 -13.753 18.431 -7.337 1.00 0.00 N ATOM 311 CZ ARG A 22 -14.194 19.684 -7.297 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.660 20.260 -8.397 1.00 0.00 N ATOM 313 NH2 ARG A 22 -14.173 20.359 -6.156 1.00 0.00 N ATOM 0 H ARG A 22 -13.072 12.359 -10.214 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.663 13.816 -8.329 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -12.614 15.228 -9.875 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.221 15.802 -10.273 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.500 15.841 -7.618 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.750 15.934 -7.659 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.890 17.908 -9.170 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.640 17.815 -9.130 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.406 18.014 -6.473 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.680 19.741 -9.275 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.998 21.222 -8.365 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.818 19.917 -5.308 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.512 21.321 -6.126 1.00 0.00 H new ATOM 327 N ASP A 23 -16.452 14.088 -10.153 1.00 0.00 N ATOM 328 CA ASP A 23 -17.547 13.880 -11.087 1.00 0.00 C ATOM 329 C ASP A 23 -17.228 14.505 -12.445 1.00 0.00 C ATOM 330 O ASP A 23 -16.780 15.649 -12.517 1.00 0.00 O ATOM 331 CB ASP A 23 -18.832 14.487 -10.524 1.00 0.00 C ATOM 332 CG ASP A 23 -18.778 16.001 -10.462 1.00 0.00 C ATOM 333 OD1 ASP A 23 -17.942 16.535 -9.703 1.00 0.00 O ATOM 334 OD2 ASP A 23 -19.571 16.653 -11.174 1.00 0.00 O ATOM 0 H ASP A 23 -16.697 14.644 -9.334 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.684 12.807 -11.225 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -19.676 14.181 -11.142 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -19.010 14.091 -9.524 1.00 0.00 H new ATOM 339 N PRO A 24 -17.455 13.763 -13.544 1.00 0.00 N ATOM 340 CA PRO A 24 -17.188 14.259 -14.896 1.00 0.00 C ATOM 341 C PRO A 24 -18.156 15.360 -15.311 1.00 0.00 C ATOM 342 O PRO A 24 -17.933 16.523 -14.915 1.00 0.00 O ATOM 343 CB PRO A 24 -17.378 13.021 -15.776 1.00 0.00 C ATOM 344 CG PRO A 24 -18.306 12.149 -15.005 1.00 0.00 C ATOM 345 CD PRO A 24 -17.989 12.387 -13.555 1.00 0.00 C ATOM 346 OXT PRO A 24 -19.131 15.051 -16.029 1.00 0.00 O ATOM 0 HA PRO A 24 -16.197 14.706 -14.976 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -17.798 13.286 -16.747 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.429 12.520 -15.965 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -19.345 12.396 -15.223 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.166 11.101 -15.268 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.877 12.295 -12.929 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.259 11.670 -13.180 1.00 0.00 H new