USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 Set 1.1: A 16 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.219 (180deg=0.046) USER MOD Single : A 3 ASN : amide:sc= -0.473 X(o=-0.47,f=-0.8) USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00341 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0478 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.959 -2.188 -1.220 1.00 0.00 N ATOM 2 CA CYS A 1 5.989 -3.102 -1.805 1.00 0.00 C ATOM 3 C CYS A 1 5.738 -3.290 -3.272 1.00 0.00 C ATOM 4 O CYS A 1 4.708 -3.828 -3.674 1.00 0.00 O ATOM 5 CB CYS A 1 5.928 -4.484 -1.129 1.00 0.00 C ATOM 6 SG CYS A 1 6.186 -4.362 0.668 1.00 0.00 S ATOM 0 H1 CYS A 1 4.787 -2.449 -0.228 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.300 -1.206 -1.266 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.074 -2.272 -1.759 1.00 0.00 H new ATOM 0 HA CYS A 1 6.968 -2.651 -1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.960 -4.945 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.686 -5.136 -1.563 1.00 0.00 H new ATOM 13 N GLU A 2 6.694 -2.843 -4.109 1.00 0.00 N ATOM 14 CA GLU A 2 6.532 -2.984 -5.533 1.00 0.00 C ATOM 15 C GLU A 2 7.353 -4.155 -5.957 1.00 0.00 C ATOM 16 O GLU A 2 8.164 -4.675 -5.192 1.00 0.00 O ATOM 17 CB GLU A 2 7.006 -1.758 -6.330 1.00 0.00 C ATOM 18 CG GLU A 2 6.032 -0.586 -6.225 1.00 0.00 C ATOM 19 CD GLU A 2 6.684 0.642 -6.847 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.933 0.629 -7.019 1.00 0.00 O ATOM 21 OE2 GLU A 2 5.943 1.611 -7.159 1.00 0.00 O ATOM 0 H GLU A 2 7.561 -2.394 -3.814 1.00 0.00 H new ATOM 0 HA GLU A 2 5.468 -3.105 -5.737 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.985 -1.447 -5.966 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.128 -2.033 -7.378 1.00 0.00 H new ATOM 0 HG2 GLU A 2 5.100 -0.821 -6.739 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.781 -0.394 -5.182 1.00 0.00 H new ATOM 28 N ASN A 3 7.151 -4.599 -7.210 1.00 0.00 N ATOM 29 CA ASN A 3 7.902 -5.723 -7.709 1.00 0.00 C ATOM 30 C ASN A 3 9.265 -5.199 -8.098 1.00 0.00 C ATOM 31 O ASN A 3 9.443 -4.001 -8.315 1.00 0.00 O ATOM 32 CB ASN A 3 7.261 -6.396 -8.950 1.00 0.00 C ATOM 33 CG ASN A 3 6.432 -5.414 -9.779 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.883 -4.321 -10.102 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.180 -5.823 -10.132 1.00 0.00 N ATOM 0 H ASN A 3 6.485 -4.196 -7.869 1.00 0.00 H new ATOM 0 HA ASN A 3 7.938 -6.483 -6.928 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.045 -6.824 -9.575 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.626 -7.221 -8.626 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.581 -5.211 -10.686 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.843 -6.741 -9.842 1.00 0.00 H new ATOM 42 N THR A 4 10.264 -6.108 -8.191 1.00 0.00 N ATOM 43 CA THR A 4 11.604 -5.678 -8.548 1.00 0.00 C ATOM 44 C THR A 4 11.817 -5.981 -10.011 1.00 0.00 C ATOM 45 O THR A 4 12.835 -5.605 -10.589 1.00 0.00 O ATOM 46 CB THR A 4 12.688 -6.385 -7.764 1.00 0.00 C ATOM 47 OG1 THR A 4 12.588 -7.797 -7.951 1.00 0.00 O ATOM 48 CG2 THR A 4 12.527 -6.037 -6.278 1.00 0.00 C ATOM 0 H THR A 4 10.158 -7.109 -8.027 1.00 0.00 H new ATOM 0 HA THR A 4 11.676 -4.614 -8.321 1.00 0.00 H new ATOM 0 HB THR A 4 13.668 -6.061 -8.115 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.295 -8.245 -7.441 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.302 -6.540 -5.700 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.617 -4.959 -6.145 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.547 -6.364 -5.932 1.00 0.00 H new ATOM 56 N ILE A 5 10.845 -6.675 -10.641 1.00 0.00 N ATOM 57 CA ILE A 5 10.987 -7.001 -12.044 1.00 0.00 C ATOM 58 C ILE A 5 9.690 -6.661 -12.714 1.00 0.00 C ATOM 59 O ILE A 5 8.661 -6.494 -12.061 1.00 0.00 O ATOM 60 CB ILE A 5 11.282 -8.459 -12.297 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.190 -9.350 -11.673 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.676 -8.764 -11.727 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.351 -10.821 -12.049 1.00 0.00 C ATOM 0 H ILE A 5 9.985 -7.004 -10.202 1.00 0.00 H new ATOM 0 HA ILE A 5 11.833 -6.435 -12.435 1.00 0.00 H new ATOM 0 HB ILE A 5 11.278 -8.674 -13.366 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.220 -9.250 -10.588 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.210 -9.000 -11.998 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.916 -9.814 -11.896 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.417 -8.137 -12.223 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.685 -8.558 -10.657 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.557 -11.405 -11.584 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.293 -10.928 -13.132 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.318 -11.182 -11.700 1.00 0.00 H new ATOM 75 N SER A 6 9.722 -6.552 -14.065 1.00 0.00 N ATOM 76 CA SER A 6 8.519 -6.224 -14.798 1.00 0.00 C ATOM 77 C SER A 6 8.076 -7.478 -15.497 1.00 0.00 C ATOM 78 O SER A 6 8.708 -8.527 -15.379 1.00 0.00 O ATOM 79 CB SER A 6 8.732 -5.132 -15.863 1.00 0.00 C ATOM 80 OG SER A 6 7.483 -4.558 -16.234 1.00 0.00 O ATOM 0 H SER A 6 10.555 -6.686 -14.638 1.00 0.00 H new ATOM 0 HA SER A 6 7.784 -5.840 -14.090 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.395 -4.359 -15.474 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.219 -5.559 -16.740 1.00 0.00 H new ATOM 0 HG SER A 6 7.630 -3.864 -16.910 1.00 0.00 H new ATOM 86 N GLY A 7 6.956 -7.385 -16.259 1.00 0.00 N ATOM 87 CA GLY A 7 6.457 -8.548 -16.963 1.00 0.00 C ATOM 88 C GLY A 7 5.896 -9.474 -15.932 1.00 0.00 C ATOM 89 O GLY A 7 5.970 -10.694 -16.066 1.00 0.00 O ATOM 0 H GLY A 7 6.409 -6.533 -16.387 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.691 -8.263 -17.684 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.257 -9.033 -17.523 1.00 0.00 H new ATOM 93 N CYS A 8 5.312 -8.895 -14.863 1.00 0.00 N ATOM 94 CA CYS A 8 4.752 -9.707 -13.812 1.00 0.00 C ATOM 95 C CYS A 8 3.439 -10.240 -14.298 1.00 0.00 C ATOM 96 O CYS A 8 2.741 -9.600 -15.080 1.00 0.00 O ATOM 97 CB CYS A 8 4.496 -8.928 -12.513 1.00 0.00 C ATOM 98 SG CYS A 8 6.049 -8.539 -11.670 1.00 0.00 S ATOM 0 H CYS A 8 5.226 -7.888 -14.723 1.00 0.00 H new ATOM 0 HA CYS A 8 5.472 -10.493 -13.583 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.960 -8.006 -12.738 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.857 -9.515 -11.853 1.00 0.00 H new ATOM 103 N SER A 9 3.077 -11.451 -13.824 1.00 0.00 N ATOM 104 CA SER A 9 1.831 -12.052 -14.227 1.00 0.00 C ATOM 105 C SER A 9 1.237 -12.678 -12.997 1.00 0.00 C ATOM 106 O SER A 9 1.931 -12.921 -12.016 1.00 0.00 O ATOM 107 CB SER A 9 1.995 -13.154 -15.294 1.00 0.00 C ATOM 108 OG SER A 9 2.549 -12.604 -16.481 1.00 0.00 O ATOM 0 H SER A 9 3.633 -12.007 -13.174 1.00 0.00 H new ATOM 0 HA SER A 9 1.205 -11.276 -14.669 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.641 -13.946 -14.914 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.028 -13.608 -15.511 1.00 0.00 H new ATOM 0 HG SER A 9 2.651 -13.311 -17.152 1.00 0.00 H new ATOM 114 N ARG A 10 -0.081 -12.954 -13.035 1.00 0.00 N ATOM 115 CA ARG A 10 -0.734 -13.557 -11.886 1.00 0.00 C ATOM 116 C ARG A 10 -0.246 -14.985 -11.778 1.00 0.00 C ATOM 117 O ARG A 10 -0.346 -15.609 -10.722 1.00 0.00 O ATOM 118 CB ARG A 10 -2.270 -13.585 -12.004 1.00 0.00 C ATOM 119 CG ARG A 10 -2.762 -14.563 -13.079 1.00 0.00 C ATOM 120 CD ARG A 10 -4.251 -14.381 -13.399 1.00 0.00 C ATOM 121 NE ARG A 10 -4.425 -13.081 -14.108 1.00 0.00 N ATOM 122 CZ ARG A 10 -5.679 -12.583 -14.327 1.00 0.00 C ATOM 123 NH1 ARG A 10 -6.774 -13.277 -13.900 1.00 0.00 N ATOM 124 NH2 ARG A 10 -5.836 -11.392 -14.974 1.00 0.00 N ATOM 0 H ARG A 10 -0.690 -12.770 -13.832 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.487 -12.956 -11.011 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.700 -13.863 -11.041 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.631 -12.583 -12.237 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.178 -14.422 -13.989 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.588 -15.585 -12.743 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.608 -15.202 -14.020 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.840 -14.395 -12.482 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.608 -12.563 -14.430 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.657 -14.168 -13.417 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.709 -12.905 -14.064 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.018 -10.874 -15.294 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.772 -11.020 -15.138 1.00 0.00 H new ATOM 138 N ALA A 11 0.301 -15.524 -12.888 1.00 0.00 N ATOM 139 CA ALA A 11 0.784 -16.890 -12.873 1.00 0.00 C ATOM 140 C ALA A 11 2.152 -16.886 -12.230 1.00 0.00 C ATOM 141 O ALA A 11 2.710 -17.938 -11.929 1.00 0.00 O ATOM 142 CB ALA A 11 0.920 -17.501 -14.277 1.00 0.00 C ATOM 0 H ALA A 11 0.411 -15.036 -13.777 1.00 0.00 H new ATOM 0 HA ALA A 11 0.059 -17.492 -12.326 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.286 -18.524 -14.195 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.053 -17.502 -14.769 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.623 -16.910 -14.864 1.00 0.00 H new ATOM 148 N ASP A 12 2.717 -15.680 -12.006 1.00 0.00 N ATOM 149 CA ASP A 12 4.027 -15.596 -11.397 1.00 0.00 C ATOM 150 C ASP A 12 3.836 -15.763 -9.906 1.00 0.00 C ATOM 151 O ASP A 12 4.790 -15.989 -9.169 1.00 0.00 O ATOM 152 CB ASP A 12 4.728 -14.242 -11.644 1.00 0.00 C ATOM 153 CG ASP A 12 6.024 -14.402 -12.428 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.193 -15.463 -13.082 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.859 -13.463 -12.383 1.00 0.00 O ATOM 0 H ASP A 12 2.287 -14.784 -12.236 1.00 0.00 H new ATOM 0 HA ASP A 12 4.657 -16.368 -11.839 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.055 -13.580 -12.189 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.940 -13.764 -10.687 1.00 0.00 H new ATOM 160 N CYS A 13 2.571 -15.651 -9.442 1.00 0.00 N ATOM 161 CA CYS A 13 2.291 -15.798 -8.023 1.00 0.00 C ATOM 162 C CYS A 13 2.247 -17.273 -7.731 1.00 0.00 C ATOM 163 O CYS A 13 2.324 -17.695 -6.580 1.00 0.00 O ATOM 164 CB CYS A 13 0.931 -15.188 -7.605 1.00 0.00 C ATOM 165 SG CYS A 13 0.809 -14.943 -5.791 1.00 0.00 S ATOM 0 H CYS A 13 1.755 -15.464 -10.025 1.00 0.00 H new ATOM 0 HA CYS A 13 3.067 -15.271 -7.468 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.794 -14.231 -8.109 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.124 -15.842 -7.937 1.00 0.00 H new ATOM 170 N LEU A 14 2.119 -18.091 -8.794 1.00 0.00 N ATOM 171 CA LEU A 14 2.057 -19.519 -8.609 1.00 0.00 C ATOM 172 C LEU A 14 3.476 -20.038 -8.606 1.00 0.00 C ATOM 173 O LEU A 14 3.716 -21.216 -8.342 1.00 0.00 O ATOM 174 CB LEU A 14 1.286 -20.234 -9.727 1.00 0.00 C ATOM 175 CG LEU A 14 -0.208 -19.870 -9.728 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.860 -20.191 -11.077 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.950 -20.557 -8.570 1.00 0.00 C ATOM 0 H LEU A 14 2.059 -17.778 -9.763 1.00 0.00 H new ATOM 0 HA LEU A 14 1.532 -19.717 -7.674 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.722 -19.973 -10.691 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.395 -21.312 -9.609 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.284 -18.793 -9.576 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.916 -19.922 -11.044 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.365 -19.623 -11.865 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.764 -21.257 -11.283 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.004 -20.280 -8.598 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.856 -21.638 -8.669 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.517 -20.240 -7.621 1.00 0.00 H new ATOM 189 N LEU A 15 4.449 -19.149 -8.905 1.00 0.00 N ATOM 190 CA LEU A 15 5.830 -19.564 -8.920 1.00 0.00 C ATOM 191 C LEU A 15 6.450 -19.046 -7.656 1.00 0.00 C ATOM 192 O LEU A 15 6.202 -17.918 -7.249 1.00 0.00 O ATOM 193 CB LEU A 15 6.625 -19.004 -10.111 1.00 0.00 C ATOM 194 CG LEU A 15 6.087 -19.500 -11.463 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.820 -18.832 -12.635 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.155 -21.034 -11.563 1.00 0.00 C ATOM 0 H LEU A 15 4.289 -18.167 -9.131 1.00 0.00 H new ATOM 0 HA LEU A 15 5.860 -20.650 -9.005 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.590 -17.915 -10.087 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.672 -19.292 -10.012 1.00 0.00 H new ATOM 0 HG LEU A 15 5.038 -19.212 -11.525 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.416 -19.204 -13.576 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.682 -17.752 -12.583 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.883 -19.065 -12.579 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.767 -21.353 -12.530 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.190 -21.360 -11.461 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.556 -21.477 -10.768 1.00 0.00 H new ATOM 208 N THR A 16 7.288 -19.881 -7.007 1.00 0.00 N ATOM 209 CA THR A 16 7.914 -19.466 -5.776 1.00 0.00 C ATOM 210 C THR A 16 9.302 -18.984 -6.103 1.00 0.00 C ATOM 211 O THR A 16 10.022 -18.500 -5.231 1.00 0.00 O ATOM 212 CB THR A 16 8.036 -20.581 -4.771 1.00 0.00 C ATOM 213 OG1 THR A 16 8.815 -21.649 -5.315 1.00 0.00 O ATOM 214 CG2 THR A 16 6.631 -21.081 -4.420 1.00 0.00 C ATOM 0 H THR A 16 7.530 -20.821 -7.321 1.00 0.00 H new ATOM 0 HA THR A 16 7.290 -18.690 -5.333 1.00 0.00 H new ATOM 0 HB THR A 16 8.533 -20.215 -3.873 1.00 0.00 H new ATOM 0 HG1 THR A 16 8.890 -22.369 -4.654 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.704 -21.889 -3.692 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.049 -20.263 -3.996 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.139 -21.447 -5.321 1.00 0.00 H new ATOM 222 N HIS A 17 9.704 -19.107 -7.380 1.00 0.00 N ATOM 223 CA HIS A 17 11.029 -18.674 -7.763 1.00 0.00 C ATOM 224 C HIS A 17 10.882 -17.399 -8.549 1.00 0.00 C ATOM 225 O HIS A 17 11.860 -16.865 -9.069 1.00 0.00 O ATOM 226 CB HIS A 17 11.767 -19.693 -8.644 1.00 0.00 C ATOM 227 CG HIS A 17 12.016 -21.004 -7.954 1.00 0.00 C ATOM 228 ND1 HIS A 17 13.270 -21.281 -7.412 1.00 0.00 N ATOM 229 CD2 HIS A 17 11.168 -22.051 -7.740 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.138 -22.489 -6.889 1.00 0.00 C ATOM 231 NE2 HIS A 17 11.896 -22.992 -7.061 1.00 0.00 N ATOM 0 H HIS A 17 9.137 -19.494 -8.135 1.00 0.00 H new ATOM 0 HA HIS A 17 11.614 -18.547 -6.852 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.184 -19.871 -9.548 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.721 -19.268 -8.958 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.134 -22.123 -8.044 1.00 0.00 H new ATOM 0 HE1 HIS A 17 13.934 -23.014 -6.382 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.563 -23.902 -6.744 1.00 0.00 H new ATOM 239 N ARG A 18 9.637 -16.882 -8.650 1.00 0.00 N ATOM 240 CA ARG A 18 9.425 -15.661 -9.393 1.00 0.00 C ATOM 241 C ARG A 18 8.576 -14.742 -8.542 1.00 0.00 C ATOM 242 O ARG A 18 8.427 -13.562 -8.850 1.00 0.00 O ATOM 243 CB ARG A 18 8.691 -15.884 -10.721 1.00 0.00 C ATOM 244 CG ARG A 18 9.574 -16.561 -11.774 1.00 0.00 C ATOM 245 CD ARG A 18 10.534 -15.578 -12.457 1.00 0.00 C ATOM 246 NE ARG A 18 9.735 -14.673 -13.331 1.00 0.00 N ATOM 247 CZ ARG A 18 10.358 -13.708 -14.068 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.715 -13.572 -14.006 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.625 -12.879 -14.866 1.00 0.00 N ATOM 0 H ARG A 18 8.800 -17.290 -8.234 1.00 0.00 H new ATOM 0 HA ARG A 18 10.404 -15.241 -9.624 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.807 -16.497 -10.545 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.343 -14.925 -11.105 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.150 -17.358 -11.303 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.941 -17.028 -12.528 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.080 -15.001 -11.711 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.275 -16.118 -13.046 1.00 0.00 H new ATOM 0 HE ARG A 18 8.721 -14.775 -13.378 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.263 -14.192 -13.409 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.181 -12.851 -14.557 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.611 -12.980 -14.912 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.091 -12.158 -15.417 1.00 0.00 H new ATOM 263 N LYS A 19 7.999 -15.280 -7.438 1.00 0.00 N ATOM 264 CA LYS A 19 7.172 -14.460 -6.583 1.00 0.00 C ATOM 265 C LYS A 19 8.078 -13.496 -5.860 1.00 0.00 C ATOM 266 O LYS A 19 7.639 -12.453 -5.387 1.00 0.00 O ATOM 267 CB LYS A 19 6.399 -15.268 -5.529 1.00 0.00 C ATOM 268 CG LYS A 19 7.323 -15.964 -4.527 1.00 0.00 C ATOM 269 CD LYS A 19 6.554 -16.822 -3.530 1.00 0.00 C ATOM 270 CE LYS A 19 7.469 -17.493 -2.504 1.00 0.00 C ATOM 271 NZ LYS A 19 6.673 -18.312 -1.560 1.00 0.00 N ATOM 0 H LYS A 19 8.099 -16.251 -7.143 1.00 0.00 H new ATOM 0 HA LYS A 19 6.436 -13.961 -7.213 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.722 -14.604 -4.992 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.783 -16.015 -6.029 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.036 -16.588 -5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.901 -15.214 -3.987 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.824 -16.202 -3.010 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.996 -17.587 -4.069 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.199 -18.121 -3.014 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.029 -16.735 -1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.308 -18.761 -0.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.993 -17.704 -1.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.159 -19.047 -2.086 1.00 0.00 H new ATOM 285 N GLN A 20 9.376 -13.842 -5.762 1.00 0.00 N ATOM 286 CA GLN A 20 10.307 -12.972 -5.081 1.00 0.00 C ATOM 287 C GLN A 20 10.470 -11.730 -5.926 1.00 0.00 C ATOM 288 O GLN A 20 10.521 -10.615 -5.409 1.00 0.00 O ATOM 289 CB GLN A 20 11.700 -13.603 -4.888 1.00 0.00 C ATOM 290 CG GLN A 20 11.681 -14.770 -3.889 1.00 0.00 C ATOM 291 CD GLN A 20 13.091 -15.334 -3.786 1.00 0.00 C ATOM 292 OE1 GLN A 20 14.065 -14.592 -3.718 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.205 -16.686 -3.775 1.00 0.00 N ATOM 0 H GLN A 20 9.780 -14.699 -6.141 1.00 0.00 H new ATOM 0 HA GLN A 20 9.905 -12.764 -4.089 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.072 -13.957 -5.849 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.396 -12.840 -4.539 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.336 -14.429 -2.913 1.00 0.00 H new ATOM 0 HG3 GLN A 20 10.986 -15.542 -4.220 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.370 -17.269 -3.833 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.126 -17.120 -3.708 1.00 0.00 H new ATOM 302 N GLY A 21 10.557 -11.913 -7.266 1.00 0.00 N ATOM 303 CA GLY A 21 10.719 -10.773 -8.147 1.00 0.00 C ATOM 304 C GLY A 21 9.390 -10.080 -8.245 1.00 0.00 C ATOM 305 O GLY A 21 9.305 -8.856 -8.149 1.00 0.00 O ATOM 0 H GLY A 21 10.517 -12.819 -7.733 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.477 -10.093 -7.758 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.056 -11.096 -9.132 1.00 0.00 H new ATOM 309 N CYS A 22 8.311 -10.868 -8.441 1.00 0.00 N ATOM 310 CA CYS A 22 6.992 -10.280 -8.557 1.00 0.00 C ATOM 311 C CYS A 22 6.261 -10.588 -7.297 1.00 0.00 C ATOM 312 O CYS A 22 5.515 -11.559 -7.220 1.00 0.00 O ATOM 313 CB CYS A 22 6.177 -10.843 -9.726 1.00 0.00 C ATOM 314 SG CYS A 22 6.877 -10.340 -11.316 1.00 0.00 S ATOM 0 H CYS A 22 8.340 -11.885 -8.518 1.00 0.00 H new ATOM 0 HA CYS A 22 7.115 -9.212 -8.735 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.153 -11.931 -9.665 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.146 -10.496 -9.654 1.00 0.00 H new ATOM 319 N GLN A 23 6.456 -9.744 -6.272 1.00 0.00 N ATOM 320 CA GLN A 23 5.794 -9.968 -5.012 1.00 0.00 C ATOM 321 C GLN A 23 4.563 -9.096 -4.982 1.00 0.00 C ATOM 322 O GLN A 23 3.589 -9.399 -4.298 1.00 0.00 O ATOM 323 CB GLN A 23 6.671 -9.604 -3.799 1.00 0.00 C ATOM 324 CG GLN A 23 6.579 -8.117 -3.422 1.00 0.00 C ATOM 325 CD GLN A 23 7.798 -7.759 -2.590 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.748 -7.761 -1.364 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.925 -7.441 -3.274 1.00 0.00 N ATOM 0 H GLN A 23 7.057 -8.921 -6.304 1.00 0.00 H new ATOM 0 HA GLN A 23 5.561 -11.030 -4.938 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.370 -10.210 -2.944 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.709 -9.855 -4.018 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.537 -7.500 -4.319 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.666 -7.924 -2.860 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.923 -7.452 -4.294 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.775 -7.191 -2.769 1.00 0.00 H new ATOM 336 N LYS A 24 4.596 -7.983 -5.739 1.00 0.00 N ATOM 337 CA LYS A 24 3.461 -7.079 -5.766 1.00 0.00 C ATOM 338 C LYS A 24 2.344 -7.754 -6.524 1.00 0.00 C ATOM 339 O LYS A 24 1.174 -7.625 -6.172 1.00 0.00 O ATOM 340 CB LYS A 24 3.767 -5.744 -6.470 1.00 0.00 C ATOM 341 CG LYS A 24 2.569 -4.792 -6.471 1.00 0.00 C ATOM 342 CD LYS A 24 2.873 -3.469 -7.175 1.00 0.00 C ATOM 343 CE LYS A 24 1.671 -2.524 -7.190 1.00 0.00 C ATOM 344 NZ LYS A 24 2.017 -1.261 -7.877 1.00 0.00 N ATOM 0 H LYS A 24 5.384 -7.703 -6.324 1.00 0.00 H new ATOM 0 HA LYS A 24 3.197 -6.856 -4.732 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.610 -5.261 -5.975 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.071 -5.941 -7.498 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.725 -5.276 -6.963 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.267 -4.592 -5.443 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.710 -2.980 -6.676 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.186 -3.670 -8.200 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.831 -3.002 -7.695 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.352 -2.315 -6.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.191 -0.629 -7.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.804 -0.799 -7.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.299 -1.465 -8.857 1.00 0.00 H new ATOM 358 N THR A 25 2.697 -8.499 -7.591 1.00 0.00 N ATOM 359 CA THR A 25 1.675 -9.159 -8.388 1.00 0.00 C ATOM 360 C THR A 25 1.244 -10.402 -7.653 1.00 0.00 C ATOM 361 O THR A 25 0.145 -10.910 -7.865 1.00 0.00 O ATOM 362 CB THR A 25 2.161 -9.567 -9.773 1.00 0.00 C ATOM 363 OG1 THR A 25 1.091 -9.482 -10.709 1.00 0.00 O ATOM 364 CG2 THR A 25 2.702 -11.009 -9.716 1.00 0.00 C ATOM 0 H THR A 25 3.656 -8.649 -7.904 1.00 0.00 H new ATOM 0 HA THR A 25 0.859 -8.450 -8.528 1.00 0.00 H new ATOM 0 HB THR A 25 2.957 -8.894 -10.093 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.412 -9.744 -11.597 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.051 -11.306 -10.705 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.530 -11.059 -9.009 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.908 -11.683 -9.394 1.00 0.00 H new ATOM 372 N CYS A 26 2.114 -10.916 -6.767 1.00 0.00 N ATOM 373 CA CYS A 26 1.774 -12.109 -6.031 1.00 0.00 C ATOM 374 C CYS A 26 0.864 -11.692 -4.896 1.00 0.00 C ATOM 375 O CYS A 26 -0.063 -12.409 -4.534 1.00 0.00 O ATOM 376 CB CYS A 26 3.005 -12.821 -5.434 1.00 0.00 C ATOM 377 SG CYS A 26 2.713 -14.616 -5.173 1.00 0.00 S ATOM 0 H CYS A 26 3.032 -10.524 -6.558 1.00 0.00 H new ATOM 0 HA CYS A 26 1.300 -12.811 -6.717 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.858 -12.687 -6.099 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.266 -12.356 -4.484 1.00 0.00 H new ATOM 382 N GLY A 27 1.128 -10.500 -4.312 1.00 0.00 N ATOM 383 CA GLY A 27 0.300 -10.028 -3.223 1.00 0.00 C ATOM 384 C GLY A 27 0.981 -10.406 -1.943 1.00 0.00 C ATOM 385 O GLY A 27 0.355 -10.467 -0.888 1.00 0.00 O ATOM 0 H GLY A 27 1.890 -9.877 -4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.168 -8.948 -3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.693 -10.474 -3.275 1.00 0.00 H new ATOM 389 N LEU A 28 2.306 -10.673 -2.016 1.00 0.00 N ATOM 390 CA LEU A 28 3.041 -11.044 -0.825 1.00 0.00 C ATOM 391 C LEU A 28 3.044 -9.850 0.086 1.00 0.00 C ATOM 392 O LEU A 28 2.927 -9.979 1.301 1.00 0.00 O ATOM 393 CB LEU A 28 4.506 -11.432 -1.104 1.00 0.00 C ATOM 394 CG LEU A 28 4.634 -12.773 -1.839 1.00 0.00 C ATOM 395 CD1 LEU A 28 6.072 -13.008 -2.326 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.144 -13.939 -0.962 1.00 0.00 C ATOM 0 H LEU A 28 2.860 -10.635 -2.872 1.00 0.00 H new ATOM 0 HA LEU A 28 2.555 -11.918 -0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.978 -10.650 -1.699 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.049 -11.486 -0.161 1.00 0.00 H new ATOM 0 HG LEU A 28 3.992 -12.729 -2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.129 -13.966 -2.842 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.360 -12.209 -3.010 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.749 -13.015 -1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.247 -14.875 -1.511 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.740 -13.985 -0.051 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.097 -13.784 -0.703 1.00 0.00 H new ATOM 408 N CYS A 29 3.185 -8.647 -0.503 1.00 0.00 N ATOM 409 CA CYS A 29 3.202 -7.448 0.296 1.00 0.00 C ATOM 410 C CYS A 29 2.525 -6.352 -0.530 1.00 0.00 C ATOM 411 O CYS A 29 1.604 -5.684 0.013 1.00 0.00 O ATOM 412 CB CYS A 29 4.629 -6.970 0.651 1.00 0.00 C ATOM 413 SG CYS A 29 4.605 -5.343 1.466 1.00 0.00 S ATOM 414 OXT CYS A 29 2.922 -6.172 -1.714 1.00 0.00 O ATOM 0 H CYS A 29 3.285 -8.500 -1.507 1.00 0.00 H new ATOM 0 HA CYS A 29 2.692 -7.658 1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.105 -7.699 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.231 -6.915 -0.256 1.00 0.00 H new TER 419 CYS A 29