USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 184 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 6 ASN : amide:sc= -0.0028 K(o=-0.0028,f=-0.56) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl -179:sc= -1.09 (180deg=-1.09) USER MOD Single : A 21 CYS SG : rot 57:sc= 0.217 USER MOD Single : A 27 ASN : amide:sc= 0.977 K(o=0.98,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -5.808 -5.642 0.650 1.00 0.00 N ATOM 40 CA VAL A 4 -5.979 -4.906 1.896 1.00 0.00 C ATOM 41 C VAL A 4 -6.920 -3.718 1.691 1.00 0.00 C ATOM 42 O VAL A 4 -7.023 -3.194 0.589 1.00 0.00 O ATOM 43 CB VAL A 4 -4.604 -4.424 2.431 1.00 0.00 C ATOM 44 CG1 VAL A 4 -3.934 -3.467 1.465 1.00 0.00 C ATOM 45 CG2 VAL A 4 -4.731 -3.778 3.800 1.00 0.00 C ATOM 0 HA VAL A 4 -6.424 -5.573 2.634 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.977 -5.311 2.527 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.974 -3.151 1.873 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.775 -3.967 0.509 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.570 -2.595 1.317 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.748 -3.453 4.142 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.396 -2.916 3.736 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.140 -4.500 4.506 1.00 0.00 H new ATOM 55 N GLU A 5 -7.661 -3.356 2.730 1.00 0.00 N ATOM 56 CA GLU A 5 -8.557 -2.204 2.677 1.00 0.00 C ATOM 57 C GLU A 5 -7.801 -0.880 2.826 1.00 0.00 C ATOM 58 O GLU A 5 -6.621 -0.861 3.183 1.00 0.00 O ATOM 59 CB GLU A 5 -9.626 -2.319 3.764 1.00 0.00 C ATOM 60 CG GLU A 5 -10.752 -3.272 3.409 1.00 0.00 C ATOM 61 CD GLU A 5 -11.618 -2.747 2.281 1.00 0.00 C ATOM 62 OE1 GLU A 5 -11.287 -2.978 1.099 1.00 0.00 O ATOM 63 OE2 GLU A 5 -12.639 -2.088 2.574 1.00 0.00 O ATOM 0 H GLU A 5 -7.660 -3.845 3.625 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.031 -2.204 1.695 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.157 -2.653 4.690 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.044 -1.331 3.957 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.332 -4.236 3.123 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -11.371 -3.443 4.290 1.00 0.00 H new ATOM 70 N ASN A 6 -8.506 0.222 2.558 1.00 0.00 N ATOM 71 CA ASN A 6 -7.935 1.571 2.641 1.00 0.00 C ATOM 72 C ASN A 6 -7.315 1.827 4.006 1.00 0.00 C ATOM 73 O ASN A 6 -7.829 1.370 5.029 1.00 0.00 O ATOM 74 CB ASN A 6 -9.013 2.629 2.388 1.00 0.00 C ATOM 75 CG ASN A 6 -9.609 2.563 0.997 1.00 0.00 C ATOM 76 OD1 ASN A 6 -8.946 2.173 0.037 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.865 2.960 0.877 1.00 0.00 N ATOM 0 H ASN A 6 -9.487 0.206 2.278 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.160 1.639 1.877 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.809 2.508 3.122 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.584 3.619 2.544 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.318 2.950 -0.037 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.381 3.276 1.698 1.00 0.00 H new ATOM 84 N GLY A 7 -6.209 2.559 4.017 1.00 0.00 N ATOM 85 CA GLY A 7 -5.530 2.860 5.261 1.00 0.00 C ATOM 86 C GLY A 7 -4.569 1.764 5.661 1.00 0.00 C ATOM 87 O GLY A 7 -3.773 1.932 6.588 1.00 0.00 O ATOM 0 H GLY A 7 -5.769 2.950 3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.987 3.799 5.159 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.267 3.002 6.051 1.00 0.00 H new ATOM 91 N GLY A 8 -4.643 0.640 4.962 1.00 0.00 N ATOM 92 CA GLY A 8 -3.741 -0.458 5.222 1.00 0.00 C ATOM 93 C GLY A 8 -2.325 -0.128 4.813 1.00 0.00 C ATOM 94 O GLY A 8 -2.110 0.613 3.850 1.00 0.00 O ATOM 0 H GLY A 8 -5.317 0.471 4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.765 -0.705 6.283 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.079 -1.342 4.682 1.00 0.00 H new ATOM 98 N PHE A 9 -1.363 -0.664 5.543 1.00 0.00 N ATOM 99 CA PHE A 9 0.034 -0.419 5.252 1.00 0.00 C ATOM 100 C PHE A 9 0.556 -1.490 4.302 1.00 0.00 C ATOM 101 O PHE A 9 0.438 -2.686 4.572 1.00 0.00 O ATOM 102 CB PHE A 9 0.846 -0.413 6.547 1.00 0.00 C ATOM 103 CG PHE A 9 2.227 0.168 6.401 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.276 -0.602 5.926 1.00 0.00 C ATOM 105 CD2 PHE A 9 2.474 1.488 6.743 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.543 -0.069 5.794 1.00 0.00 C ATOM 107 CE2 PHE A 9 3.740 2.025 6.614 1.00 0.00 C ATOM 108 CZ PHE A 9 4.775 1.246 6.140 1.00 0.00 C ATOM 0 H PHE A 9 -1.527 -1.274 6.344 1.00 0.00 H new ATOM 0 HA PHE A 9 0.136 0.556 4.775 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.302 0.155 7.302 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.930 -1.435 6.916 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.101 -1.633 5.655 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.668 2.103 7.114 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.351 -0.681 5.420 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.920 3.055 6.884 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.765 1.665 6.040 1.00 0.00 H new ATOM 118 N CYS A 10 1.130 -1.058 3.198 1.00 0.00 N ATOM 119 CA CYS A 10 1.639 -1.971 2.192 1.00 0.00 C ATOM 120 C CYS A 10 3.113 -1.704 1.935 1.00 0.00 C ATOM 121 O CYS A 10 3.548 -0.553 1.897 1.00 0.00 O ATOM 122 CB CYS A 10 0.824 -1.836 0.900 1.00 0.00 C ATOM 123 SG CYS A 10 0.287 -0.131 0.531 1.00 0.00 S ATOM 0 H CYS A 10 1.257 -0.071 2.972 1.00 0.00 H new ATOM 0 HA CYS A 10 1.539 -2.993 2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.421 -2.206 0.066 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.056 -2.475 0.970 1.00 0.00 H new ATOM 128 N PRO A 11 3.914 -2.769 1.804 1.00 0.00 N ATOM 129 CA PRO A 11 5.333 -2.646 1.486 1.00 0.00 C ATOM 130 C PRO A 11 5.544 -1.972 0.139 1.00 0.00 C ATOM 131 O PRO A 11 4.661 -1.982 -0.720 1.00 0.00 O ATOM 132 CB PRO A 11 5.833 -4.094 1.458 1.00 0.00 C ATOM 133 CG PRO A 11 4.607 -4.918 1.264 1.00 0.00 C ATOM 134 CD PRO A 11 3.510 -4.171 1.966 1.00 0.00 C ATOM 0 HA PRO A 11 5.867 -2.029 2.208 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.546 -4.250 0.649 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.342 -4.355 2.386 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.382 -5.044 0.205 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.734 -5.916 1.684 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.536 -4.366 1.516 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.438 -4.452 3.017 1.00 0.00 H new ATOM 142 N ASP A 12 6.731 -1.407 -0.021 1.00 0.00 N ATOM 143 CA ASP A 12 7.083 -0.576 -1.166 1.00 0.00 C ATOM 144 C ASP A 12 6.712 -1.227 -2.494 1.00 0.00 C ATOM 145 O ASP A 12 7.298 -2.240 -2.876 1.00 0.00 O ATOM 146 CB ASP A 12 8.580 -0.279 -1.130 1.00 0.00 C ATOM 147 CG ASP A 12 8.934 0.761 -0.089 1.00 0.00 C ATOM 148 OD1 ASP A 12 8.838 0.460 1.122 1.00 0.00 O ATOM 149 OD2 ASP A 12 9.309 1.888 -0.475 1.00 0.00 O ATOM 0 H ASP A 12 7.490 -1.514 0.651 1.00 0.00 H new ATOM 0 HA ASP A 12 6.511 0.349 -1.095 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.126 -1.199 -0.921 1.00 0.00 H new ATOM 0 HB3 ASP A 12 8.903 0.068 -2.112 1.00 0.00 H new ATOM 154 N PRO A 13 5.736 -0.633 -3.214 1.00 0.00 N ATOM 155 CA PRO A 13 5.243 -1.155 -4.499 1.00 0.00 C ATOM 156 C PRO A 13 6.351 -1.334 -5.530 1.00 0.00 C ATOM 157 O PRO A 13 6.237 -2.143 -6.446 1.00 0.00 O ATOM 158 CB PRO A 13 4.260 -0.082 -4.974 1.00 0.00 C ATOM 159 CG PRO A 13 3.821 0.603 -3.732 1.00 0.00 C ATOM 160 CD PRO A 13 5.013 0.592 -2.815 1.00 0.00 C ATOM 0 HA PRO A 13 4.801 -2.144 -4.379 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.737 0.615 -5.663 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.415 -0.525 -5.502 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.498 1.623 -3.941 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.974 0.087 -3.279 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.628 1.482 -2.944 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.714 0.560 -1.767 1.00 0.00 H new ATOM 168 N GLU A 14 7.416 -0.571 -5.376 1.00 0.00 N ATOM 169 CA GLU A 14 8.558 -0.671 -6.271 1.00 0.00 C ATOM 170 C GLU A 14 9.237 -2.031 -6.127 1.00 0.00 C ATOM 171 O GLU A 14 9.665 -2.633 -7.111 1.00 0.00 O ATOM 172 CB GLU A 14 9.564 0.444 -5.982 1.00 0.00 C ATOM 173 CG GLU A 14 9.027 1.843 -6.232 1.00 0.00 C ATOM 174 CD GLU A 14 8.565 2.041 -7.657 1.00 0.00 C ATOM 175 OE1 GLU A 14 9.386 2.455 -8.503 1.00 0.00 O ATOM 176 OE2 GLU A 14 7.380 1.786 -7.944 1.00 0.00 O ATOM 0 H GLU A 14 7.516 0.127 -4.639 1.00 0.00 H new ATOM 0 HA GLU A 14 8.197 -0.565 -7.294 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.884 0.370 -4.943 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.449 0.290 -6.600 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.195 2.036 -5.554 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.803 2.573 -6.001 1.00 0.00 H new ATOM 183 N LYS A 15 9.326 -2.513 -4.895 1.00 0.00 N ATOM 184 CA LYS A 15 9.997 -3.776 -4.624 1.00 0.00 C ATOM 185 C LYS A 15 8.998 -4.933 -4.521 1.00 0.00 C ATOM 186 O LYS A 15 9.213 -5.997 -5.098 1.00 0.00 O ATOM 187 CB LYS A 15 10.831 -3.694 -3.331 1.00 0.00 C ATOM 188 CG LYS A 15 12.083 -2.812 -3.406 1.00 0.00 C ATOM 189 CD LYS A 15 11.750 -1.324 -3.441 1.00 0.00 C ATOM 190 CE LYS A 15 13.015 -0.469 -3.476 1.00 0.00 C ATOM 191 NZ LYS A 15 12.712 0.986 -3.557 1.00 0.00 N ATOM 0 H LYS A 15 8.943 -2.050 -4.070 1.00 0.00 H new ATOM 0 HA LYS A 15 10.664 -3.969 -5.464 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.192 -3.320 -2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.135 -4.703 -3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.720 -3.018 -2.546 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.655 -3.074 -4.296 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.139 -1.107 -4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.156 -1.062 -2.565 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.608 -0.665 -2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.623 -0.759 -4.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.601 1.525 -3.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.169 1.180 -4.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.154 1.271 -2.727 1.00 0.00 H new ATOM 205 N MET A 16 7.903 -4.723 -3.795 1.00 0.00 N ATOM 206 CA MET A 16 6.966 -5.808 -3.494 1.00 0.00 C ATOM 207 C MET A 16 5.680 -5.719 -4.310 1.00 0.00 C ATOM 208 O MET A 16 4.781 -6.552 -4.155 1.00 0.00 O ATOM 209 CB MET A 16 6.630 -5.827 -1.998 1.00 0.00 C ATOM 210 CG MET A 16 7.632 -6.603 -1.155 1.00 0.00 C ATOM 211 SD MET A 16 9.290 -5.889 -1.162 1.00 0.00 S ATOM 212 CE MET A 16 9.013 -4.363 -0.266 1.00 0.00 C ATOM 0 H MET A 16 7.641 -3.818 -3.405 1.00 0.00 H new ATOM 0 HA MET A 16 7.465 -6.737 -3.772 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.579 -4.801 -1.633 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.640 -6.263 -1.863 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.270 -6.650 -0.128 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.686 -7.628 -1.522 1.00 0.00 H new ATOM 0 HE1 MET A 16 9.946 -3.803 -0.205 1.00 0.00 H new ATOM 0 HE2 MET A 16 8.265 -3.766 -0.787 1.00 0.00 H new ATOM 0 HE3 MET A 16 8.660 -4.591 0.740 1.00 0.00 H new ATOM 222 N GLY A 17 5.592 -4.726 -5.180 1.00 0.00 N ATOM 223 CA GLY A 17 4.416 -4.574 -6.017 1.00 0.00 C ATOM 224 C GLY A 17 3.275 -3.865 -5.312 1.00 0.00 C ATOM 225 O GLY A 17 3.193 -3.865 -4.082 1.00 0.00 O ATOM 0 H GLY A 17 6.314 -4.020 -5.324 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.685 -4.016 -6.914 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.079 -5.558 -6.343 1.00 0.00 H new ATOM 229 N ASP A 18 2.407 -3.248 -6.096 1.00 0.00 N ATOM 230 CA ASP A 18 1.222 -2.574 -5.571 1.00 0.00 C ATOM 231 C ASP A 18 0.132 -3.584 -5.250 1.00 0.00 C ATOM 232 O ASP A 18 -0.346 -4.293 -6.138 1.00 0.00 O ATOM 233 CB ASP A 18 0.701 -1.556 -6.594 1.00 0.00 C ATOM 234 CG ASP A 18 -0.696 -1.047 -6.279 1.00 0.00 C ATOM 235 OD1 ASP A 18 -0.827 -0.111 -5.469 1.00 0.00 O ATOM 236 OD2 ASP A 18 -1.671 -1.566 -6.867 1.00 0.00 O ATOM 0 H ASP A 18 2.499 -3.198 -7.111 1.00 0.00 H new ATOM 0 HA ASP A 18 1.498 -2.054 -4.654 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.387 -0.710 -6.636 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.699 -2.014 -7.583 1.00 0.00 H new ATOM 241 N TRP A 19 -0.248 -3.673 -3.984 1.00 0.00 N ATOM 242 CA TRP A 19 -1.352 -4.526 -3.603 1.00 0.00 C ATOM 243 C TRP A 19 -2.243 -3.842 -2.572 1.00 0.00 C ATOM 244 O TRP A 19 -1.835 -3.544 -1.450 1.00 0.00 O ATOM 245 CB TRP A 19 -0.841 -5.873 -3.071 1.00 0.00 C ATOM 246 CG TRP A 19 -0.007 -5.776 -1.827 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.293 -5.371 -1.742 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.418 -6.100 -0.491 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.712 -5.413 -0.438 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.682 -5.859 0.350 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.610 -6.566 0.077 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.626 -6.068 1.727 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.662 -6.773 1.441 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.548 -6.524 2.252 1.00 0.00 C ATOM 0 H TRP A 19 0.190 -3.168 -3.213 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.952 -4.715 -4.493 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.697 -6.518 -2.870 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.253 -6.357 -3.850 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.902 -5.063 -2.579 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.641 -5.154 -0.107 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.474 -6.760 -0.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.482 -5.876 2.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.576 -7.133 1.890 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.620 -6.697 3.316 1.00 0.00 H new ATOM 265 N CYS A 20 -3.448 -3.546 -2.999 1.00 0.00 N ATOM 266 CA CYS A 20 -4.509 -3.117 -2.115 1.00 0.00 C ATOM 267 C CYS A 20 -5.820 -3.293 -2.835 1.00 0.00 C ATOM 268 O CYS A 20 -5.829 -3.626 -4.019 1.00 0.00 O ATOM 269 CB CYS A 20 -4.354 -1.650 -1.726 1.00 0.00 C ATOM 270 SG CYS A 20 -5.543 -1.135 -0.449 1.00 0.00 S ATOM 0 H CYS A 20 -3.723 -3.596 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.471 -3.715 -1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.340 -1.479 -1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.485 -1.028 -2.611 1.00 0.00 H new ATOM 275 N CYS A 21 -6.924 -3.088 -2.150 1.00 0.00 N ATOM 276 CA CYS A 21 -8.141 -2.840 -2.864 1.00 0.00 C ATOM 277 C CYS A 21 -8.157 -1.341 -3.106 1.00 0.00 C ATOM 278 O CYS A 21 -8.469 -0.559 -2.206 1.00 0.00 O ATOM 279 CB CYS A 21 -9.364 -3.263 -2.047 1.00 0.00 C ATOM 280 SG CYS A 21 -9.169 -4.813 -1.096 1.00 0.00 S ATOM 0 H CYS A 21 -6.998 -3.089 -1.133 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.183 -3.411 -3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.613 -2.460 -1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.211 -3.375 -2.723 1.00 0.00 H new ATOM 0 HG CYS A 21 -8.151 -4.705 -0.294 1.00 0.00 H new ATOM 285 N GLY A 22 -7.824 -0.948 -4.316 1.00 0.00 N ATOM 286 CA GLY A 22 -7.609 0.454 -4.605 1.00 0.00 C ATOM 287 C GLY A 22 -6.176 0.716 -5.038 1.00 0.00 C ATOM 288 O GLY A 22 -5.698 0.117 -6.005 1.00 0.00 O ATOM 0 H GLY A 22 -7.697 -1.574 -5.111 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.293 0.774 -5.391 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.838 1.049 -3.721 1.00 0.00 H new ATOM 292 N ARG A 23 -5.474 1.587 -4.314 1.00 0.00 N ATOM 293 CA ARG A 23 -4.107 1.962 -4.681 1.00 0.00 C ATOM 294 C ARG A 23 -3.185 2.015 -3.465 1.00 0.00 C ATOM 295 O ARG A 23 -3.556 2.541 -2.422 1.00 0.00 O ATOM 296 CB ARG A 23 -4.103 3.328 -5.368 1.00 0.00 C ATOM 297 CG ARG A 23 -4.726 3.316 -6.753 1.00 0.00 C ATOM 298 CD ARG A 23 -4.895 4.718 -7.314 1.00 0.00 C ATOM 299 NE ARG A 23 -5.472 4.699 -8.656 1.00 0.00 N ATOM 300 CZ ARG A 23 -6.292 5.637 -9.132 1.00 0.00 C ATOM 301 NH1 ARG A 23 -6.657 6.661 -8.368 1.00 0.00 N ATOM 302 NH2 ARG A 23 -6.759 5.544 -10.371 1.00 0.00 N ATOM 0 H ARG A 23 -5.826 2.045 -3.473 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.734 1.197 -5.362 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.641 4.041 -4.743 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.075 3.684 -5.444 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.101 2.729 -7.426 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.697 2.824 -6.709 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.535 5.300 -6.651 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.927 5.218 -7.342 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.233 3.919 -9.268 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.310 6.733 -7.412 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.284 7.375 -8.738 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.491 4.755 -10.959 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.386 6.261 -10.735 1.00 0.00 H new ATOM 316 N CYS A 24 -1.979 1.484 -3.613 1.00 0.00 N ATOM 317 CA CYS A 24 -0.962 1.584 -2.576 1.00 0.00 C ATOM 318 C CYS A 24 -0.011 2.732 -2.907 1.00 0.00 C ATOM 319 O CYS A 24 0.727 2.681 -3.895 1.00 0.00 O ATOM 320 CB CYS A 24 -0.187 0.264 -2.452 1.00 0.00 C ATOM 321 SG CYS A 24 1.178 0.301 -1.241 1.00 0.00 S ATOM 0 H CYS A 24 -1.680 0.977 -4.446 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.446 1.783 -1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.883 -0.527 -2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.218 0.001 -3.429 1.00 0.00 H new ATOM 326 N ILE A 25 -0.057 3.780 -2.098 1.00 0.00 N ATOM 327 CA ILE A 25 0.746 4.971 -2.325 1.00 0.00 C ATOM 328 C ILE A 25 1.415 5.401 -1.021 1.00 0.00 C ATOM 329 O ILE A 25 0.737 5.586 -0.008 1.00 0.00 O ATOM 330 CB ILE A 25 -0.115 6.139 -2.863 1.00 0.00 C ATOM 331 CG1 ILE A 25 -0.927 5.697 -4.087 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.767 7.329 -3.214 1.00 0.00 C ATOM 333 CD1 ILE A 25 -1.794 6.790 -4.673 1.00 0.00 C ATOM 0 H ILE A 25 -0.650 3.828 -1.269 1.00 0.00 H new ATOM 0 HA ILE A 25 1.502 4.726 -3.071 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.812 6.439 -2.080 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.242 5.338 -4.855 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.560 4.855 -3.806 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.147 8.143 -3.591 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.300 7.662 -2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.486 7.036 -3.979 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.337 6.401 -5.534 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.504 7.133 -3.921 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.166 7.624 -4.986 1.00 0.00 H new ATOM 345 N ARG A 26 2.739 5.545 -1.047 1.00 0.00 N ATOM 346 CA ARG A 26 3.508 5.933 0.140 1.00 0.00 C ATOM 347 C ARG A 26 3.406 4.870 1.229 1.00 0.00 C ATOM 348 O ARG A 26 3.303 5.194 2.413 1.00 0.00 O ATOM 349 CB ARG A 26 3.032 7.279 0.690 1.00 0.00 C ATOM 350 CG ARG A 26 3.342 8.463 -0.202 1.00 0.00 C ATOM 351 CD ARG A 26 2.690 9.726 0.334 1.00 0.00 C ATOM 352 NE ARG A 26 3.106 10.009 1.708 1.00 0.00 N ATOM 353 CZ ARG A 26 2.321 10.563 2.630 1.00 0.00 C ATOM 354 NH1 ARG A 26 1.076 10.898 2.333 1.00 0.00 N ATOM 355 NH2 ARG A 26 2.788 10.779 3.850 1.00 0.00 N ATOM 0 H ARG A 26 3.307 5.398 -1.882 1.00 0.00 H new ATOM 0 HA ARG A 26 4.550 6.027 -0.165 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.955 7.232 0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.492 7.443 1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.421 8.604 -0.265 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.986 8.265 -1.213 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.950 10.569 -0.306 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.606 9.620 0.297 1.00 0.00 H new ATOM 0 HE ARG A 26 4.059 9.766 1.977 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.713 10.732 1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.479 11.322 3.043 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.747 10.521 4.082 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.189 11.203 4.558 1.00 0.00 H new ATOM 369 N ASN A 27 3.426 3.606 0.812 1.00 0.00 N ATOM 370 CA ASN A 27 3.340 2.460 1.728 1.00 0.00 C ATOM 371 C ASN A 27 1.995 2.390 2.447 1.00 0.00 C ATOM 372 O ASN A 27 1.834 1.637 3.406 1.00 0.00 O ATOM 373 CB ASN A 27 4.465 2.481 2.769 1.00 0.00 C ATOM 374 CG ASN A 27 5.837 2.269 2.164 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.567 3.223 1.889 1.00 0.00 O ATOM 376 ND2 ASN A 27 6.186 1.015 1.933 1.00 0.00 N ATOM 0 H ASN A 27 3.502 3.342 -0.170 1.00 0.00 H new ATOM 0 HA ASN A 27 3.445 1.573 1.103 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.449 3.436 3.293 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.279 1.706 3.513 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.091 0.807 1.511 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.550 0.256 2.177 1.00 0.00 H new ATOM 383 N GLU A 28 1.037 3.176 1.996 1.00 0.00 N ATOM 384 CA GLU A 28 -0.291 3.165 2.580 1.00 0.00 C ATOM 385 C GLU A 28 -1.312 3.118 1.458 1.00 0.00 C ATOM 386 O GLU A 28 -1.006 3.482 0.329 1.00 0.00 O ATOM 387 CB GLU A 28 -0.485 4.403 3.462 1.00 0.00 C ATOM 388 CG GLU A 28 -1.665 4.317 4.418 1.00 0.00 C ATOM 389 CD GLU A 28 -1.604 5.378 5.492 1.00 0.00 C ATOM 390 OE1 GLU A 28 -2.012 6.529 5.227 1.00 0.00 O ATOM 391 OE2 GLU A 28 -1.149 5.068 6.609 1.00 0.00 O ATOM 0 H GLU A 28 1.154 3.833 1.224 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.421 2.287 3.213 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.424 4.568 4.041 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.616 5.274 2.820 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.594 4.422 3.857 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.683 3.331 4.883 1.00 0.00 H new ATOM 398 N CYS A 29 -2.513 2.677 1.746 1.00 0.00 N ATOM 399 CA CYS A 29 -3.484 2.489 0.692 1.00 0.00 C ATOM 400 C CYS A 29 -4.491 3.623 0.637 1.00 0.00 C ATOM 401 O CYS A 29 -5.016 4.065 1.660 1.00 0.00 O ATOM 402 CB CYS A 29 -4.207 1.170 0.864 1.00 0.00 C ATOM 403 SG CYS A 29 -5.452 0.873 -0.419 1.00 0.00 S ATOM 0 H CYS A 29 -2.839 2.445 2.684 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.936 2.482 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.479 0.359 0.851 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.689 1.151 1.842 1.00 0.00 H new ATOM 408 N ARG A 30 -4.754 4.066 -0.584 1.00 0.00 N ATOM 409 CA ARG A 30 -5.646 5.181 -0.852 1.00 0.00 C ATOM 410 C ARG A 30 -6.835 4.683 -1.661 1.00 0.00 C ATOM 411 O ARG A 30 -6.713 3.725 -2.429 1.00 0.00 O ATOM 412 CB ARG A 30 -4.912 6.260 -1.660 1.00 0.00 C ATOM 413 CG ARG A 30 -3.553 6.673 -1.100 1.00 0.00 C ATOM 414 CD ARG A 30 -3.670 7.587 0.116 1.00 0.00 C ATOM 415 NE ARG A 30 -4.214 6.903 1.291 1.00 0.00 N ATOM 416 CZ ARG A 30 -3.662 6.943 2.503 1.00 0.00 C ATOM 417 NH1 ARG A 30 -2.555 7.638 2.716 1.00 0.00 N ATOM 418 NH2 ARG A 30 -4.227 6.292 3.509 1.00 0.00 N ATOM 0 H ARG A 30 -4.348 3.655 -1.425 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.983 5.605 0.094 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.774 5.898 -2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.548 7.144 -1.719 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.991 5.780 -0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.983 7.181 -1.878 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.686 7.989 0.359 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.308 8.435 -0.133 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.070 6.361 1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.118 8.149 1.949 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.140 7.663 3.647 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.084 5.761 3.355 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.805 6.322 4.437 1.00 0.00 H new