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 K(o=0,f=-0.81) USER MOD Single : A 15 LYS NZ :NH3+ -169:sc=-0.00153 (180deg=-0.132) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.346 X(o=0.35,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -5.516 -5.121 0.273 1.00 0.00 N ATOM 40 CA VAL A 4 -5.557 -4.531 1.594 1.00 0.00 C ATOM 41 C VAL A 4 -6.511 -3.347 1.562 1.00 0.00 C ATOM 42 O VAL A 4 -6.674 -2.715 0.517 1.00 0.00 O ATOM 43 CB VAL A 4 -4.146 -4.095 2.055 1.00 0.00 C ATOM 44 CG1 VAL A 4 -3.596 -2.987 1.183 1.00 0.00 C ATOM 45 CG2 VAL A 4 -4.148 -3.674 3.513 1.00 0.00 C ATOM 0 HA VAL A 4 -5.911 -5.269 2.313 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.492 -4.961 1.952 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.604 -2.705 1.535 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.530 -3.334 0.152 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.258 -2.122 1.233 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.142 -3.373 3.806 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.831 -2.836 3.649 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.472 -4.510 4.133 1.00 0.00 H new ATOM 55 N GLU A 5 -7.190 -3.094 2.669 1.00 0.00 N ATOM 56 CA GLU A 5 -8.184 -2.034 2.728 1.00 0.00 C ATOM 57 C GLU A 5 -7.537 -0.685 3.032 1.00 0.00 C ATOM 58 O GLU A 5 -6.345 -0.615 3.350 1.00 0.00 O ATOM 59 CB GLU A 5 -9.244 -2.367 3.778 1.00 0.00 C ATOM 60 CG GLU A 5 -9.980 -3.667 3.510 1.00 0.00 C ATOM 61 CD GLU A 5 -11.063 -3.937 4.527 1.00 0.00 C ATOM 62 OE1 GLU A 5 -10.771 -4.567 5.565 1.00 0.00 O ATOM 63 OE2 GLU A 5 -12.216 -3.520 4.295 1.00 0.00 O ATOM 0 H GLU A 5 -7.071 -3.609 3.541 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.662 -1.961 1.751 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.768 -2.424 4.757 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.967 -1.553 3.823 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.421 -3.632 2.514 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.268 -4.492 3.514 1.00 0.00 H new ATOM 70 N ASN A 6 -8.333 0.375 2.943 1.00 0.00 N ATOM 71 CA ASN A 6 -7.842 1.739 3.127 1.00 0.00 C ATOM 72 C ASN A 6 -7.169 1.913 4.478 1.00 0.00 C ATOM 73 O ASN A 6 -7.687 1.482 5.511 1.00 0.00 O ATOM 74 CB ASN A 6 -8.984 2.751 2.994 1.00 0.00 C ATOM 75 CG ASN A 6 -9.579 2.793 1.600 1.00 0.00 C ATOM 76 OD1 ASN A 6 -8.902 2.510 0.614 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.849 3.156 1.506 1.00 0.00 N ATOM 0 H ASN A 6 -9.331 0.316 2.743 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.104 1.922 2.346 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.767 2.503 3.710 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.616 3.743 3.256 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.298 3.208 0.592 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.378 3.383 2.348 1.00 0.00 H new ATOM 84 N GLY A 7 -6.003 2.540 4.459 1.00 0.00 N ATOM 85 CA GLY A 7 -5.255 2.765 5.679 1.00 0.00 C ATOM 86 C GLY A 7 -4.266 1.653 5.939 1.00 0.00 C ATOM 87 O GLY A 7 -3.363 1.790 6.769 1.00 0.00 O ATOM 0 H GLY A 7 -5.558 2.900 3.614 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.725 3.715 5.611 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.944 2.843 6.520 1.00 0.00 H new ATOM 91 N GLY A 8 -4.434 0.551 5.221 1.00 0.00 N ATOM 92 CA GLY A 8 -3.545 -0.577 5.369 1.00 0.00 C ATOM 93 C GLY A 8 -2.140 -0.261 4.907 1.00 0.00 C ATOM 94 O GLY A 8 -1.952 0.432 3.905 1.00 0.00 O ATOM 0 H GLY A 8 -5.177 0.421 4.534 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.521 -0.884 6.415 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.933 -1.420 4.798 1.00 0.00 H new ATOM 98 N PHE A 9 -1.160 -0.751 5.648 1.00 0.00 N ATOM 99 CA PHE A 9 0.233 -0.540 5.305 1.00 0.00 C ATOM 100 C PHE A 9 0.679 -1.557 4.264 1.00 0.00 C ATOM 101 O PHE A 9 0.639 -2.767 4.499 1.00 0.00 O ATOM 102 CB PHE A 9 1.110 -0.646 6.557 1.00 0.00 C ATOM 103 CG PHE A 9 2.582 -0.474 6.288 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.136 0.790 6.171 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.409 -1.579 6.149 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.487 0.949 5.920 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.758 -1.426 5.897 1.00 0.00 C ATOM 108 CZ PHE A 9 5.298 -0.161 5.783 1.00 0.00 C ATOM 0 H PHE A 9 -1.307 -1.300 6.495 1.00 0.00 H new ATOM 0 HA PHE A 9 0.341 0.460 4.886 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.792 0.108 7.276 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.947 -1.618 7.022 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.506 1.661 6.277 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.993 -2.571 6.239 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.907 1.940 5.831 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.390 -2.295 5.789 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.353 -0.039 5.587 1.00 0.00 H new ATOM 118 N CYS A 10 1.094 -1.063 3.114 1.00 0.00 N ATOM 119 CA CYS A 10 1.608 -1.919 2.065 1.00 0.00 C ATOM 120 C CYS A 10 3.076 -1.605 1.818 1.00 0.00 C ATOM 121 O CYS A 10 3.448 -0.449 1.636 1.00 0.00 O ATOM 122 CB CYS A 10 0.783 -1.766 0.779 1.00 0.00 C ATOM 123 SG CYS A 10 0.196 -0.068 0.445 1.00 0.00 S ATOM 0 H CYS A 10 1.085 -0.070 2.883 1.00 0.00 H new ATOM 0 HA CYS A 10 1.524 -2.958 2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.386 -2.100 -0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.080 -2.429 0.836 1.00 0.00 H new ATOM 128 N PRO A 11 3.940 -2.630 1.858 1.00 0.00 N ATOM 129 CA PRO A 11 5.370 -2.463 1.601 1.00 0.00 C ATOM 130 C PRO A 11 5.617 -1.927 0.200 1.00 0.00 C ATOM 131 O PRO A 11 4.758 -2.046 -0.673 1.00 0.00 O ATOM 132 CB PRO A 11 5.943 -3.874 1.757 1.00 0.00 C ATOM 133 CG PRO A 11 4.771 -4.780 1.587 1.00 0.00 C ATOM 134 CD PRO A 11 3.599 -4.028 2.151 1.00 0.00 C ATOM 0 HA PRO A 11 5.833 -1.745 2.278 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.710 -4.075 1.009 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.408 -4.007 2.734 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.612 -5.024 0.537 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.923 -5.722 2.114 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.663 -4.324 1.678 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.484 -4.201 3.221 1.00 0.00 H new ATOM 142 N ASP A 12 6.804 -1.359 0.012 1.00 0.00 N ATOM 143 CA ASP A 12 7.172 -0.639 -1.207 1.00 0.00 C ATOM 144 C ASP A 12 6.760 -1.388 -2.473 1.00 0.00 C ATOM 145 O ASP A 12 7.359 -2.404 -2.818 1.00 0.00 O ATOM 146 CB ASP A 12 8.682 -0.395 -1.214 1.00 0.00 C ATOM 147 CG ASP A 12 9.117 0.591 -0.151 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.343 0.169 1.001 1.00 0.00 O ATOM 149 OD2 ASP A 12 9.225 1.797 -0.459 1.00 0.00 O ATOM 0 H ASP A 12 7.548 -1.385 0.709 1.00 0.00 H new ATOM 0 HA ASP A 12 6.635 0.310 -1.207 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.200 -1.342 -1.060 1.00 0.00 H new ATOM 0 HB3 ASP A 12 8.982 -0.023 -2.194 1.00 0.00 H new ATOM 154 N PRO A 13 5.728 -0.882 -3.183 1.00 0.00 N ATOM 155 CA PRO A 13 5.195 -1.515 -4.402 1.00 0.00 C ATOM 156 C PRO A 13 6.263 -1.765 -5.456 1.00 0.00 C ATOM 157 O PRO A 13 6.158 -2.689 -6.260 1.00 0.00 O ATOM 158 CB PRO A 13 4.182 -0.496 -4.921 1.00 0.00 C ATOM 159 CG PRO A 13 3.763 0.260 -3.715 1.00 0.00 C ATOM 160 CD PRO A 13 4.984 0.346 -2.843 1.00 0.00 C ATOM 0 HA PRO A 13 4.773 -2.497 -4.186 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.628 0.162 -5.667 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.333 -0.987 -5.396 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.402 1.253 -3.982 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.948 -0.247 -3.199 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.568 1.242 -3.054 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.722 0.378 -1.785 1.00 0.00 H new ATOM 168 N GLU A 14 7.281 -0.927 -5.453 1.00 0.00 N ATOM 169 CA GLU A 14 8.413 -1.095 -6.351 1.00 0.00 C ATOM 170 C GLU A 14 9.084 -2.455 -6.137 1.00 0.00 C ATOM 171 O GLU A 14 9.513 -3.103 -7.091 1.00 0.00 O ATOM 172 CB GLU A 14 9.421 0.040 -6.149 1.00 0.00 C ATOM 173 CG GLU A 14 10.000 0.108 -4.748 1.00 0.00 C ATOM 174 CD GLU A 14 10.840 1.342 -4.523 1.00 0.00 C ATOM 175 OE1 GLU A 14 12.058 1.293 -4.787 1.00 0.00 O ATOM 176 OE2 GLU A 14 10.287 2.369 -4.077 1.00 0.00 O ATOM 0 H GLU A 14 7.350 -0.118 -4.836 1.00 0.00 H new ATOM 0 HA GLU A 14 8.046 -1.059 -7.377 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.236 -0.080 -6.863 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.935 0.989 -6.377 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.187 0.090 -4.022 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.608 -0.778 -4.567 1.00 0.00 H new ATOM 183 N LYS A 15 9.175 -2.882 -4.884 1.00 0.00 N ATOM 184 CA LYS A 15 9.803 -4.152 -4.559 1.00 0.00 C ATOM 185 C LYS A 15 8.768 -5.263 -4.343 1.00 0.00 C ATOM 186 O LYS A 15 8.913 -6.364 -4.872 1.00 0.00 O ATOM 187 CB LYS A 15 10.688 -4.001 -3.314 1.00 0.00 C ATOM 188 CG LYS A 15 11.400 -5.284 -2.901 1.00 0.00 C ATOM 189 CD LYS A 15 12.428 -5.709 -3.937 1.00 0.00 C ATOM 190 CE LYS A 15 13.124 -7.003 -3.536 1.00 0.00 C ATOM 191 NZ LYS A 15 13.918 -6.848 -2.286 1.00 0.00 N ATOM 0 H LYS A 15 8.822 -2.366 -4.078 1.00 0.00 H new ATOM 0 HA LYS A 15 10.422 -4.441 -5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.433 -3.228 -3.502 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.073 -3.655 -2.483 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.891 -5.135 -1.939 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.668 -6.080 -2.765 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.940 -5.842 -4.902 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.169 -4.919 -4.061 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.379 -7.787 -3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.780 -7.327 -4.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.519 -7.686 -2.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.517 -6.001 -2.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.274 -6.749 -1.476 1.00 0.00 H new ATOM 205 N MET A 16 7.720 -4.969 -3.577 1.00 0.00 N ATOM 206 CA MET A 16 6.769 -6.002 -3.160 1.00 0.00 C ATOM 207 C MET A 16 5.501 -6.001 -4.008 1.00 0.00 C ATOM 208 O MET A 16 4.585 -6.788 -3.760 1.00 0.00 O ATOM 209 CB MET A 16 6.384 -5.829 -1.685 1.00 0.00 C ATOM 210 CG MET A 16 7.532 -6.031 -0.709 1.00 0.00 C ATOM 211 SD MET A 16 8.631 -4.604 -0.612 1.00 0.00 S ATOM 212 CE MET A 16 9.801 -5.169 0.619 1.00 0.00 C ATOM 0 H MET A 16 7.507 -4.032 -3.234 1.00 0.00 H new ATOM 0 HA MET A 16 7.274 -6.957 -3.301 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.975 -4.829 -1.544 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.590 -6.535 -1.444 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.128 -6.240 0.281 1.00 0.00 H new ATOM 0 HG3 MET A 16 8.108 -6.907 -1.009 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.549 -4.395 0.792 1.00 0.00 H new ATOM 0 HE2 MET A 16 9.276 -5.381 1.550 1.00 0.00 H new ATOM 0 HE3 MET A 16 10.292 -6.076 0.265 1.00 0.00 H new ATOM 222 N GLY A 17 5.442 -5.125 -4.999 1.00 0.00 N ATOM 223 CA GLY A 17 4.262 -5.039 -5.836 1.00 0.00 C ATOM 224 C GLY A 17 3.164 -4.202 -5.207 1.00 0.00 C ATOM 225 O GLY A 17 3.008 -4.182 -3.985 1.00 0.00 O ATOM 0 H GLY A 17 6.188 -4.473 -5.239 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.535 -4.610 -6.800 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.884 -6.043 -6.030 1.00 0.00 H new ATOM 229 N ASP A 18 2.412 -3.499 -6.041 1.00 0.00 N ATOM 230 CA ASP A 18 1.294 -2.686 -5.570 1.00 0.00 C ATOM 231 C ASP A 18 0.112 -3.573 -5.212 1.00 0.00 C ATOM 232 O ASP A 18 -0.506 -4.179 -6.089 1.00 0.00 O ATOM 233 CB ASP A 18 0.876 -1.669 -6.641 1.00 0.00 C ATOM 234 CG ASP A 18 -0.354 -0.859 -6.254 1.00 0.00 C ATOM 235 OD1 ASP A 18 -1.482 -1.296 -6.568 1.00 0.00 O ATOM 236 OD2 ASP A 18 -0.199 0.229 -5.659 1.00 0.00 O ATOM 0 H ASP A 18 2.554 -3.474 -7.051 1.00 0.00 H new ATOM 0 HA ASP A 18 1.616 -2.145 -4.680 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.706 -0.988 -6.830 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.677 -2.196 -7.574 1.00 0.00 H new ATOM 241 N TRP A 19 -0.186 -3.676 -3.927 1.00 0.00 N ATOM 242 CA TRP A 19 -1.360 -4.403 -3.494 1.00 0.00 C ATOM 243 C TRP A 19 -2.190 -3.540 -2.553 1.00 0.00 C ATOM 244 O TRP A 19 -1.775 -3.191 -1.449 1.00 0.00 O ATOM 245 CB TRP A 19 -0.971 -5.739 -2.841 1.00 0.00 C ATOM 246 CG TRP A 19 -0.130 -5.614 -1.605 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.170 -5.204 -1.531 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.529 -5.929 -0.265 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.598 -5.225 -0.230 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.575 -5.669 0.567 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.714 -6.397 0.314 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.528 -5.864 1.944 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.754 -6.591 1.679 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.639 -6.324 2.481 1.00 0.00 C ATOM 0 H TRP A 19 0.366 -3.267 -3.173 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.969 -4.638 -4.367 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.881 -6.283 -2.590 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.431 -6.341 -3.572 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.773 -4.906 -2.376 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.527 -4.954 0.093 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.581 -6.602 -0.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.386 -5.658 2.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.662 -6.955 2.137 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.703 -6.485 3.547 1.00 0.00 H new ATOM 265 N CYS A 20 -3.348 -3.168 -3.042 1.00 0.00 N ATOM 266 CA CYS A 20 -4.299 -2.351 -2.318 1.00 0.00 C ATOM 267 C CYS A 20 -5.640 -2.494 -2.993 1.00 0.00 C ATOM 268 O CYS A 20 -5.692 -2.818 -4.180 1.00 0.00 O ATOM 269 CB CYS A 20 -3.839 -0.888 -2.356 1.00 0.00 C ATOM 270 SG CYS A 20 -5.086 0.361 -1.880 1.00 0.00 S ATOM 0 H CYS A 20 -3.665 -3.429 -3.976 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.371 -2.666 -1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.978 -0.782 -1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.496 -0.663 -3.366 1.00 0.00 H new ATOM 275 N CYS A 21 -6.721 -2.288 -2.277 1.00 0.00 N ATOM 276 CA CYS A 21 -7.964 -2.072 -2.968 1.00 0.00 C ATOM 277 C CYS A 21 -8.013 -0.598 -3.315 1.00 0.00 C ATOM 278 O CYS A 21 -8.319 0.251 -2.476 1.00 0.00 O ATOM 279 CB CYS A 21 -9.167 -2.501 -2.128 1.00 0.00 C ATOM 280 SG CYS A 21 -9.909 -4.089 -2.653 1.00 0.00 S ATOM 0 H CYS A 21 -6.765 -2.266 -1.258 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.014 -2.682 -3.870 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.859 -2.582 -1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.928 -1.722 -2.176 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.918 -4.372 -1.884 1.00 0.00 H new ATOM 285 N GLY A 22 -7.723 -0.321 -4.569 1.00 0.00 N ATOM 286 CA GLY A 22 -7.499 1.033 -5.008 1.00 0.00 C ATOM 287 C GLY A 22 -6.070 1.213 -5.489 1.00 0.00 C ATOM 288 O GLY A 22 -5.681 0.671 -6.526 1.00 0.00 O ATOM 0 H GLY A 22 -7.637 -1.023 -5.304 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.192 1.279 -5.812 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.702 1.724 -4.190 1.00 0.00 H new ATOM 292 N ARG A 23 -5.276 1.949 -4.727 1.00 0.00 N ATOM 293 CA ARG A 23 -3.884 2.195 -5.076 1.00 0.00 C ATOM 294 C ARG A 23 -3.030 2.253 -3.811 1.00 0.00 C ATOM 295 O ARG A 23 -3.449 2.824 -2.804 1.00 0.00 O ATOM 296 CB ARG A 23 -3.776 3.518 -5.839 1.00 0.00 C ATOM 297 CG ARG A 23 -2.834 3.492 -7.035 1.00 0.00 C ATOM 298 CD ARG A 23 -1.395 3.217 -6.629 1.00 0.00 C ATOM 299 NE ARG A 23 -0.459 3.475 -7.721 1.00 0.00 N ATOM 300 CZ ARG A 23 0.824 3.113 -7.709 1.00 0.00 C ATOM 301 NH1 ARG A 23 1.300 2.363 -6.722 1.00 0.00 N ATOM 302 NH2 ARG A 23 1.622 3.478 -8.704 1.00 0.00 N ATOM 0 H ARG A 23 -5.574 2.390 -3.857 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.522 1.383 -5.707 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.770 3.804 -6.184 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.442 4.293 -5.149 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.164 2.727 -7.738 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.886 4.448 -7.557 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.134 3.840 -5.773 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.301 2.180 -6.308 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.810 3.963 -8.545 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.683 2.061 -5.968 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.282 2.089 -6.718 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.253 4.034 -9.476 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.604 3.202 -8.697 1.00 0.00 H new ATOM 316 N CYS A 24 -1.833 1.679 -3.860 1.00 0.00 N ATOM 317 CA CYS A 24 -0.920 1.751 -2.729 1.00 0.00 C ATOM 318 C CYS A 24 0.049 2.906 -2.942 1.00 0.00 C ATOM 319 O CYS A 24 0.910 2.868 -3.822 1.00 0.00 O ATOM 320 CB CYS A 24 -0.156 0.429 -2.554 1.00 0.00 C ATOM 321 SG CYS A 24 1.145 0.466 -1.271 1.00 0.00 S ATOM 0 H CYS A 24 -1.476 1.163 -4.664 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.494 1.922 -1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.869 -0.358 -2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.299 0.159 -3.507 1.00 0.00 H new ATOM 326 N ILE A 25 -0.117 3.937 -2.132 1.00 0.00 N ATOM 327 CA ILE A 25 0.624 5.177 -2.276 1.00 0.00 C ATOM 328 C ILE A 25 1.313 5.528 -0.965 1.00 0.00 C ATOM 329 O ILE A 25 0.654 5.639 0.070 1.00 0.00 O ATOM 330 CB ILE A 25 -0.318 6.333 -2.676 1.00 0.00 C ATOM 331 CG1 ILE A 25 -1.057 6.007 -3.976 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.454 7.634 -2.817 1.00 0.00 C ATOM 333 CD1 ILE A 25 -2.057 7.065 -4.387 1.00 0.00 C ATOM 0 H ILE A 25 -0.774 3.937 -1.351 1.00 0.00 H new ATOM 0 HA ILE A 25 1.369 5.037 -3.059 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.056 6.455 -1.883 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.328 5.878 -4.776 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.575 5.055 -3.861 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.230 8.434 -3.099 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.928 7.880 -1.867 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.218 7.522 -3.586 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.542 6.766 -5.316 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.809 7.178 -3.606 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.542 8.014 -4.535 1.00 0.00 H new ATOM 345 N ARG A 26 2.632 5.683 -1.013 1.00 0.00 N ATOM 346 CA ARG A 26 3.426 6.015 0.169 1.00 0.00 C ATOM 347 C ARG A 26 3.234 4.958 1.251 1.00 0.00 C ATOM 348 O ARG A 26 3.098 5.278 2.435 1.00 0.00 O ATOM 349 CB ARG A 26 3.065 7.410 0.698 1.00 0.00 C ATOM 350 CG ARG A 26 3.358 8.543 -0.277 1.00 0.00 C ATOM 351 CD ARG A 26 4.850 8.833 -0.407 1.00 0.00 C ATOM 352 NE ARG A 26 5.586 7.726 -1.023 1.00 0.00 N ATOM 353 CZ ARG A 26 6.804 7.338 -0.650 1.00 0.00 C ATOM 354 NH1 ARG A 26 7.443 7.984 0.317 1.00 0.00 N ATOM 355 NH2 ARG A 26 7.387 6.311 -1.256 1.00 0.00 N ATOM 0 H ARG A 26 3.180 5.583 -1.867 1.00 0.00 H new ATOM 0 HA ARG A 26 4.478 6.028 -0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.005 7.428 0.950 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.615 7.589 1.622 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.954 8.288 -1.257 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.844 9.445 0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.991 9.735 -1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.265 9.036 0.580 1.00 0.00 H new ATOM 0 HE ARG A 26 5.137 7.220 -1.786 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.001 8.780 0.777 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.376 7.684 0.601 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.902 5.820 -2.007 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.320 6.013 -0.971 1.00 0.00 H new ATOM 369 N ASN A 27 3.204 3.700 0.811 1.00 0.00 N ATOM 370 CA ASN A 27 3.074 2.544 1.702 1.00 0.00 C ATOM 371 C ASN A 27 1.715 2.500 2.391 1.00 0.00 C ATOM 372 O ASN A 27 1.544 1.821 3.405 1.00 0.00 O ATOM 373 CB ASN A 27 4.192 2.522 2.748 1.00 0.00 C ATOM 374 CG ASN A 27 5.563 2.360 2.126 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.269 3.337 1.874 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.935 1.125 1.842 1.00 0.00 N ATOM 0 H ASN A 27 3.269 3.452 -0.176 1.00 0.00 H new ATOM 0 HA ASN A 27 3.160 1.657 1.075 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.165 3.447 3.324 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.015 1.705 3.448 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.837 0.954 1.397 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.320 0.343 2.067 1.00 0.00 H new ATOM 383 N GLU A 28 0.752 3.209 1.830 1.00 0.00 N ATOM 384 CA GLU A 28 -0.596 3.219 2.364 1.00 0.00 C ATOM 385 C GLU A 28 -1.584 2.876 1.261 1.00 0.00 C ATOM 386 O GLU A 28 -1.340 3.155 0.090 1.00 0.00 O ATOM 387 CB GLU A 28 -0.924 4.596 2.960 1.00 0.00 C ATOM 388 CG GLU A 28 -2.283 4.670 3.641 1.00 0.00 C ATOM 389 CD GLU A 28 -2.603 6.055 4.153 1.00 0.00 C ATOM 390 OE1 GLU A 28 -2.087 6.430 5.224 1.00 0.00 O ATOM 391 OE2 GLU A 28 -3.380 6.773 3.491 1.00 0.00 O ATOM 0 H GLU A 28 0.881 3.788 1.000 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.670 2.474 3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.152 4.860 3.683 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.886 5.342 2.166 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.055 4.360 2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.307 3.965 4.472 1.00 0.00 H new ATOM 398 N CYS A 29 -2.705 2.298 1.636 1.00 0.00 N ATOM 399 CA CYS A 29 -3.707 1.895 0.671 1.00 0.00 C ATOM 400 C CYS A 29 -4.826 2.920 0.629 1.00 0.00 C ATOM 401 O CYS A 29 -5.424 3.252 1.659 1.00 0.00 O ATOM 402 CB CYS A 29 -4.247 0.516 1.048 1.00 0.00 C ATOM 403 SG CYS A 29 -5.622 -0.089 0.020 1.00 0.00 S ATOM 0 H CYS A 29 -2.947 2.096 2.606 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.260 1.838 -0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.430 -0.203 0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.577 0.545 2.087 1.00 0.00 H new ATOM 408 N ARG A 30 -5.070 3.451 -0.562 1.00 0.00 N ATOM 409 CA ARG A 30 -6.067 4.493 -0.760 1.00 0.00 C ATOM 410 C ARG A 30 -7.020 4.101 -1.878 1.00 0.00 C ATOM 411 O ARG A 30 -6.620 3.446 -2.840 1.00 0.00 O ATOM 412 CB ARG A 30 -5.394 5.825 -1.115 1.00 0.00 C ATOM 413 CG ARG A 30 -4.394 6.314 -0.080 1.00 0.00 C ATOM 414 CD ARG A 30 -3.843 7.687 -0.439 1.00 0.00 C ATOM 415 NE ARG A 30 -4.895 8.699 -0.532 1.00 0.00 N ATOM 416 CZ ARG A 30 -4.687 9.951 -0.935 1.00 0.00 C ATOM 417 NH1 ARG A 30 -3.465 10.351 -1.259 1.00 0.00 N ATOM 418 NH2 ARG A 30 -5.701 10.803 -1.005 1.00 0.00 N ATOM 0 H ARG A 30 -4.584 3.172 -1.414 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.623 4.611 0.170 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.885 5.718 -2.073 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.165 6.585 -1.246 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.874 6.358 0.898 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.573 5.601 -0.001 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.114 7.991 0.312 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.314 7.627 -1.390 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.844 8.430 -0.273 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.683 9.699 -1.200 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.307 11.310 -1.568 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.641 10.499 -0.750 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.541 11.762 -1.314 1.00 0.00 H new