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= -0.0154 K(o=-0.015,f=-1.6) USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0.7 (180deg=0.634) 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= 1.14 K(o=1.1,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -5.361 -5.289 0.909 1.00 0.00 N ATOM 40 CA VAL A 4 -5.330 -4.570 2.171 1.00 0.00 C ATOM 41 C VAL A 4 -6.449 -3.531 2.206 1.00 0.00 C ATOM 42 O VAL A 4 -6.876 -3.040 1.164 1.00 0.00 O ATOM 43 CB VAL A 4 -3.951 -3.896 2.391 1.00 0.00 C ATOM 44 CG1 VAL A 4 -3.721 -2.763 1.411 1.00 0.00 C ATOM 45 CG2 VAL A 4 -3.803 -3.399 3.814 1.00 0.00 C ATOM 0 HA VAL A 4 -5.486 -5.283 2.981 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.191 -4.657 2.212 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.745 -2.315 1.596 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.756 -3.150 0.393 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.497 -2.008 1.539 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.826 -2.932 3.936 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.584 -2.669 4.027 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.893 -4.238 4.504 1.00 0.00 H new ATOM 55 N GLU A 5 -6.973 -3.270 3.395 1.00 0.00 N ATOM 56 CA GLU A 5 -8.014 -2.266 3.580 1.00 0.00 C ATOM 57 C GLU A 5 -7.461 -0.854 3.376 1.00 0.00 C ATOM 58 O GLU A 5 -6.245 -0.644 3.356 1.00 0.00 O ATOM 59 CB GLU A 5 -8.610 -2.391 4.983 1.00 0.00 C ATOM 60 CG GLU A 5 -9.370 -3.685 5.215 1.00 0.00 C ATOM 61 CD GLU A 5 -10.612 -3.795 4.358 1.00 0.00 C ATOM 62 OE1 GLU A 5 -11.683 -3.317 4.794 1.00 0.00 O ATOM 63 OE2 GLU A 5 -10.531 -4.363 3.251 1.00 0.00 O ATOM 0 H GLU A 5 -6.692 -3.744 4.254 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.791 -2.439 2.835 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.807 -2.316 5.716 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.281 -1.550 5.158 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.713 -4.530 5.006 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.652 -3.753 6.266 1.00 0.00 H new ATOM 70 N ASN A 6 -8.367 0.110 3.237 1.00 0.00 N ATOM 71 CA ASN A 6 -7.997 1.510 3.032 1.00 0.00 C ATOM 72 C ASN A 6 -7.199 2.030 4.217 1.00 0.00 C ATOM 73 O ASN A 6 -7.537 1.762 5.370 1.00 0.00 O ATOM 74 CB ASN A 6 -9.248 2.374 2.840 1.00 0.00 C ATOM 75 CG ASN A 6 -9.951 2.126 1.518 1.00 0.00 C ATOM 76 OD1 ASN A 6 -9.794 1.075 0.895 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.759 3.084 1.092 1.00 0.00 N ATOM 0 H ASN A 6 -9.373 -0.054 3.263 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.382 1.568 2.134 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.944 2.180 3.656 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.968 3.426 2.903 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.277 2.965 0.221 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.864 3.941 1.635 1.00 0.00 H new ATOM 84 N GLY A 7 -6.132 2.765 3.932 1.00 0.00 N ATOM 85 CA GLY A 7 -5.280 3.273 4.987 1.00 0.00 C ATOM 86 C GLY A 7 -4.352 2.207 5.532 1.00 0.00 C ATOM 87 O GLY A 7 -3.575 2.459 6.458 1.00 0.00 O ATOM 0 H GLY A 7 -5.842 3.018 2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.690 4.107 4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.898 3.663 5.796 1.00 0.00 H new ATOM 91 N GLY A 8 -4.438 1.015 4.956 1.00 0.00 N ATOM 92 CA GLY A 8 -3.604 -0.086 5.381 1.00 0.00 C ATOM 93 C GLY A 8 -2.174 0.060 4.912 1.00 0.00 C ATOM 94 O GLY A 8 -1.887 0.841 4.001 1.00 0.00 O ATOM 0 H GLY A 8 -5.079 0.792 4.194 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.622 -0.153 6.469 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.016 -1.019 4.997 1.00 0.00 H new ATOM 98 N PHE A 9 -1.279 -0.692 5.533 1.00 0.00 N ATOM 99 CA PHE A 9 0.132 -0.628 5.208 1.00 0.00 C ATOM 100 C PHE A 9 0.511 -1.720 4.215 1.00 0.00 C ATOM 101 O PHE A 9 0.087 -2.870 4.342 1.00 0.00 O ATOM 102 CB PHE A 9 0.971 -0.763 6.485 1.00 0.00 C ATOM 103 CG PHE A 9 2.458 -0.691 6.253 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.104 0.532 6.177 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.208 -1.849 6.106 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.466 0.599 5.959 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.570 -1.786 5.887 1.00 0.00 C ATOM 108 CZ PHE A 9 5.199 -0.561 5.813 1.00 0.00 C ATOM 0 H PHE A 9 -1.510 -1.358 6.270 1.00 0.00 H new ATOM 0 HA PHE A 9 0.335 0.339 4.747 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.684 0.025 7.181 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.734 -1.713 6.964 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.536 1.444 6.290 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.721 -2.811 6.164 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.957 1.559 5.903 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.142 -2.695 5.774 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.264 -0.510 5.641 1.00 0.00 H new ATOM 118 N CYS A 10 1.303 -1.345 3.229 1.00 0.00 N ATOM 119 CA CYS A 10 1.867 -2.295 2.285 1.00 0.00 C ATOM 120 C CYS A 10 3.354 -2.018 2.141 1.00 0.00 C ATOM 121 O CYS A 10 3.791 -0.888 2.349 1.00 0.00 O ATOM 122 CB CYS A 10 1.170 -2.182 0.921 1.00 0.00 C ATOM 123 SG CYS A 10 1.281 -0.531 0.156 1.00 0.00 S ATOM 0 H CYS A 10 1.574 -0.377 3.059 1.00 0.00 H new ATOM 0 HA CYS A 10 1.715 -3.308 2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.606 -2.914 0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.119 -2.444 1.040 1.00 0.00 H new ATOM 128 N PRO A 11 4.166 -3.040 1.838 1.00 0.00 N ATOM 129 CA PRO A 11 5.582 -2.848 1.517 1.00 0.00 C ATOM 130 C PRO A 11 5.765 -1.929 0.315 1.00 0.00 C ATOM 131 O PRO A 11 4.794 -1.590 -0.362 1.00 0.00 O ATOM 132 CB PRO A 11 6.083 -4.261 1.202 1.00 0.00 C ATOM 133 CG PRO A 11 4.847 -5.052 0.928 1.00 0.00 C ATOM 134 CD PRO A 11 3.792 -4.459 1.817 1.00 0.00 C ATOM 0 HA PRO A 11 6.129 -2.374 2.332 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.751 -4.261 0.341 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.642 -4.678 2.040 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.561 -4.984 -0.122 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.999 -6.109 1.149 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.790 -4.610 1.416 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.806 -4.899 2.814 1.00 0.00 H new ATOM 142 N ASP A 12 7.012 -1.538 0.069 1.00 0.00 N ATOM 143 CA ASP A 12 7.352 -0.575 -0.982 1.00 0.00 C ATOM 144 C ASP A 12 6.638 -0.905 -2.295 1.00 0.00 C ATOM 145 O ASP A 12 6.960 -1.893 -2.955 1.00 0.00 O ATOM 146 CB ASP A 12 8.867 -0.555 -1.200 1.00 0.00 C ATOM 147 CG ASP A 12 9.305 0.491 -2.209 1.00 0.00 C ATOM 148 OD1 ASP A 12 8.954 0.372 -3.394 1.00 0.00 O ATOM 149 OD2 ASP A 12 10.022 1.439 -1.818 1.00 0.00 O ATOM 0 H ASP A 12 7.819 -1.879 0.592 1.00 0.00 H new ATOM 0 HA ASP A 12 7.018 0.411 -0.657 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.363 -0.365 -0.248 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.193 -1.538 -1.539 1.00 0.00 H new ATOM 154 N PRO A 13 5.649 -0.078 -2.675 1.00 0.00 N ATOM 155 CA PRO A 13 4.814 -0.306 -3.866 1.00 0.00 C ATOM 156 C PRO A 13 5.605 -0.395 -5.167 1.00 0.00 C ATOM 157 O PRO A 13 5.143 -0.982 -6.146 1.00 0.00 O ATOM 158 CB PRO A 13 3.901 0.923 -3.899 1.00 0.00 C ATOM 159 CG PRO A 13 3.866 1.404 -2.494 1.00 0.00 C ATOM 160 CD PRO A 13 5.241 1.142 -1.953 1.00 0.00 C ATOM 0 HA PRO A 13 4.294 -1.261 -3.796 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.291 1.688 -4.570 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.903 0.666 -4.255 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.620 2.465 -2.447 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.108 0.875 -1.916 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.918 1.973 -2.149 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.229 0.988 -0.874 1.00 0.00 H new ATOM 168 N GLU A 14 6.778 0.204 -5.192 1.00 0.00 N ATOM 169 CA GLU A 14 7.606 0.194 -6.385 1.00 0.00 C ATOM 170 C GLU A 14 8.410 -1.103 -6.481 1.00 0.00 C ATOM 171 O GLU A 14 8.505 -1.707 -7.551 1.00 0.00 O ATOM 172 CB GLU A 14 8.549 1.405 -6.404 1.00 0.00 C ATOM 173 CG GLU A 14 7.871 2.739 -6.702 1.00 0.00 C ATOM 174 CD GLU A 14 6.782 3.107 -5.713 1.00 0.00 C ATOM 175 OE1 GLU A 14 7.111 3.505 -4.577 1.00 0.00 O ATOM 176 OE2 GLU A 14 5.590 3.024 -6.079 1.00 0.00 O ATOM 0 H GLU A 14 7.181 0.705 -4.400 1.00 0.00 H new ATOM 0 HA GLU A 14 6.945 0.255 -7.250 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.048 1.475 -5.437 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.324 1.233 -7.151 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.625 3.526 -6.707 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.442 2.702 -7.703 1.00 0.00 H new ATOM 183 N LYS A 15 8.984 -1.529 -5.363 1.00 0.00 N ATOM 184 CA LYS A 15 9.847 -2.709 -5.343 1.00 0.00 C ATOM 185 C LYS A 15 9.031 -3.987 -5.148 1.00 0.00 C ATOM 186 O LYS A 15 9.247 -4.978 -5.842 1.00 0.00 O ATOM 187 CB LYS A 15 10.910 -2.604 -4.233 1.00 0.00 C ATOM 188 CG LYS A 15 12.059 -1.619 -4.494 1.00 0.00 C ATOM 189 CD LYS A 15 11.563 -0.221 -4.831 1.00 0.00 C ATOM 190 CE LYS A 15 12.564 0.852 -4.427 1.00 0.00 C ATOM 191 NZ LYS A 15 12.659 0.983 -2.949 1.00 0.00 N ATOM 0 H LYS A 15 8.869 -1.076 -4.456 1.00 0.00 H new ATOM 0 HA LYS A 15 10.350 -2.754 -6.309 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.413 -2.315 -3.307 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.336 -3.594 -4.070 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.699 -1.571 -3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.673 -1.991 -5.315 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.371 -0.153 -5.902 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.615 -0.041 -4.325 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.545 0.608 -4.835 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.268 1.808 -4.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.298 1.768 -2.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.715 1.174 -2.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.030 0.099 -2.545 1.00 0.00 H new ATOM 205 N MET A 16 8.094 -3.961 -4.207 1.00 0.00 N ATOM 206 CA MET A 16 7.292 -5.142 -3.898 1.00 0.00 C ATOM 207 C MET A 16 5.999 -5.147 -4.702 1.00 0.00 C ATOM 208 O MET A 16 5.401 -6.200 -4.931 1.00 0.00 O ATOM 209 CB MET A 16 6.962 -5.215 -2.400 1.00 0.00 C ATOM 210 CG MET A 16 8.158 -5.511 -1.505 1.00 0.00 C ATOM 211 SD MET A 16 9.332 -4.146 -1.412 1.00 0.00 S ATOM 212 CE MET A 16 10.455 -4.753 -0.156 1.00 0.00 C ATOM 0 H MET A 16 7.870 -3.139 -3.646 1.00 0.00 H new ATOM 0 HA MET A 16 7.885 -6.015 -4.170 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.519 -4.268 -2.092 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.207 -5.986 -2.244 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.803 -5.745 -0.501 1.00 0.00 H new ATOM 0 HG3 MET A 16 8.671 -6.398 -1.877 1.00 0.00 H new ATOM 0 HE1 MET A 16 11.241 -4.018 0.015 1.00 0.00 H new ATOM 0 HE2 MET A 16 9.907 -4.921 0.771 1.00 0.00 H new ATOM 0 HE3 MET A 16 10.901 -5.690 -0.489 1.00 0.00 H new ATOM 222 N GLY A 17 5.581 -3.974 -5.144 1.00 0.00 N ATOM 223 CA GLY A 17 4.339 -3.862 -5.877 1.00 0.00 C ATOM 224 C GLY A 17 3.217 -3.362 -4.994 1.00 0.00 C ATOM 225 O GLY A 17 3.217 -3.607 -3.787 1.00 0.00 O ATOM 0 H GLY A 17 6.080 -3.095 -5.008 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.472 -3.182 -6.718 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.071 -4.834 -6.292 1.00 0.00 H new ATOM 229 N ASP A 18 2.271 -2.648 -5.579 1.00 0.00 N ATOM 230 CA ASP A 18 1.145 -2.128 -4.826 1.00 0.00 C ATOM 231 C ASP A 18 0.033 -3.164 -4.762 1.00 0.00 C ATOM 232 O ASP A 18 -0.459 -3.628 -5.791 1.00 0.00 O ATOM 233 CB ASP A 18 0.628 -0.816 -5.440 1.00 0.00 C ATOM 234 CG ASP A 18 0.045 -0.973 -6.835 1.00 0.00 C ATOM 235 OD1 ASP A 18 0.826 -1.073 -7.808 1.00 0.00 O ATOM 236 OD2 ASP A 18 -1.200 -0.978 -6.967 1.00 0.00 O ATOM 0 H ASP A 18 2.261 -2.416 -6.572 1.00 0.00 H new ATOM 0 HA ASP A 18 1.482 -1.912 -3.812 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.134 -0.396 -4.784 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.447 -0.098 -5.478 1.00 0.00 H new ATOM 241 N TRP A 19 -0.330 -3.570 -3.556 1.00 0.00 N ATOM 242 CA TRP A 19 -1.447 -4.473 -3.380 1.00 0.00 C ATOM 243 C TRP A 19 -2.462 -3.886 -2.414 1.00 0.00 C ATOM 244 O TRP A 19 -2.189 -3.682 -1.235 1.00 0.00 O ATOM 245 CB TRP A 19 -0.973 -5.852 -2.902 1.00 0.00 C ATOM 246 CG TRP A 19 -0.097 -5.823 -1.684 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.240 -5.558 -1.648 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.490 -6.085 -0.329 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.701 -5.630 -0.362 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.660 -5.952 0.469 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.704 -6.414 0.289 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.634 -6.139 1.850 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.724 -6.599 1.657 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.562 -6.460 2.424 1.00 0.00 C ATOM 0 H TRP A 19 0.132 -3.288 -2.691 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.931 -4.604 -4.348 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.846 -6.469 -2.691 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.429 -6.336 -3.713 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.847 -5.325 -2.510 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.665 -5.470 -0.069 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.607 -6.521 -0.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.529 -6.034 2.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.653 -6.856 2.144 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.613 -6.610 3.492 1.00 0.00 H new ATOM 265 N CYS A 20 -3.618 -3.574 -2.948 1.00 0.00 N ATOM 266 CA CYS A 20 -4.748 -3.132 -2.166 1.00 0.00 C ATOM 267 C CYS A 20 -5.993 -3.317 -2.990 1.00 0.00 C ATOM 268 O CYS A 20 -5.911 -3.674 -4.167 1.00 0.00 O ATOM 269 CB CYS A 20 -4.618 -1.654 -1.798 1.00 0.00 C ATOM 270 SG CYS A 20 -5.911 -1.081 -0.648 1.00 0.00 S ATOM 0 H CYS A 20 -3.803 -3.620 -3.950 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.792 -3.715 -1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.640 -1.483 -1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.659 -1.055 -2.708 1.00 0.00 H new ATOM 275 N CYS A 21 -7.140 -3.090 -2.394 1.00 0.00 N ATOM 276 CA CYS A 21 -8.305 -2.860 -3.192 1.00 0.00 C ATOM 277 C CYS A 21 -8.343 -1.368 -3.464 1.00 0.00 C ATOM 278 O CYS A 21 -8.690 -0.566 -2.598 1.00 0.00 O ATOM 279 CB CYS A 21 -9.569 -3.348 -2.486 1.00 0.00 C ATOM 280 SG CYS A 21 -9.774 -5.165 -2.502 1.00 0.00 S ATOM 0 H CYS A 21 -7.284 -3.061 -1.385 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.263 -3.420 -4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.551 -3.004 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.437 -2.890 -2.960 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.870 -5.484 -1.879 1.00 0.00 H new ATOM 285 N GLY A 22 -7.968 -1.013 -4.674 1.00 0.00 N ATOM 286 CA GLY A 22 -7.737 0.372 -5.014 1.00 0.00 C ATOM 287 C GLY A 22 -6.300 0.586 -5.451 1.00 0.00 C ATOM 288 O GLY A 22 -5.859 0.005 -6.444 1.00 0.00 O ATOM 0 H GLY A 22 -7.816 -1.668 -5.441 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.414 0.673 -5.814 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.959 1.004 -4.154 1.00 0.00 H new ATOM 292 N ARG A 23 -5.561 1.402 -4.706 1.00 0.00 N ATOM 293 CA ARG A 23 -4.152 1.657 -5.002 1.00 0.00 C ATOM 294 C ARG A 23 -3.345 1.840 -3.725 1.00 0.00 C ATOM 295 O ARG A 23 -3.775 2.543 -2.809 1.00 0.00 O ATOM 296 CB ARG A 23 -4.008 2.903 -5.872 1.00 0.00 C ATOM 297 CG ARG A 23 -4.095 2.621 -7.361 1.00 0.00 C ATOM 298 CD ARG A 23 -4.542 3.850 -8.130 1.00 0.00 C ATOM 299 NE ARG A 23 -5.924 4.197 -7.814 1.00 0.00 N ATOM 300 CZ ARG A 23 -6.422 5.427 -7.876 1.00 0.00 C ATOM 301 NH1 ARG A 23 -5.666 6.440 -8.284 1.00 0.00 N ATOM 302 NH2 ARG A 23 -7.686 5.637 -7.542 1.00 0.00 N ATOM 0 H ARG A 23 -5.915 1.901 -3.889 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.766 0.790 -5.539 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.786 3.617 -5.600 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.051 3.377 -5.656 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.123 2.293 -7.729 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.795 1.804 -7.538 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.890 4.690 -7.890 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.446 3.667 -9.200 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.550 3.444 -7.526 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.696 6.276 -8.553 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.056 7.382 -8.329 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.270 4.857 -7.240 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.076 6.579 -7.587 1.00 0.00 H new ATOM 316 N CYS A 24 -2.178 1.215 -3.666 1.00 0.00 N ATOM 317 CA CYS A 24 -1.291 1.395 -2.529 1.00 0.00 C ATOM 318 C CYS A 24 -0.141 2.326 -2.914 1.00 0.00 C ATOM 319 O CYS A 24 0.639 2.037 -3.823 1.00 0.00 O ATOM 320 CB CYS A 24 -0.766 0.050 -2.020 1.00 0.00 C ATOM 321 SG CYS A 24 -0.653 -0.043 -0.203 1.00 0.00 S ATOM 0 H CYS A 24 -1.826 0.584 -4.386 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.854 1.852 -1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.420 -0.745 -2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.220 -0.132 -2.448 1.00 0.00 H new ATOM 326 N ILE A 25 -0.068 3.455 -2.227 1.00 0.00 N ATOM 327 CA ILE A 25 0.882 4.509 -2.526 1.00 0.00 C ATOM 328 C ILE A 25 1.493 5.024 -1.217 1.00 0.00 C ATOM 329 O ILE A 25 0.760 5.321 -0.275 1.00 0.00 O ATOM 330 CB ILE A 25 0.172 5.675 -3.251 1.00 0.00 C ATOM 331 CG1 ILE A 25 -0.627 5.158 -4.452 1.00 0.00 C ATOM 332 CG2 ILE A 25 1.176 6.720 -3.697 1.00 0.00 C ATOM 333 CD1 ILE A 25 -1.465 6.219 -5.132 1.00 0.00 C ATOM 0 H ILE A 25 -0.676 3.666 -1.436 1.00 0.00 H new ATOM 0 HA ILE A 25 1.665 4.112 -3.172 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.520 6.139 -2.549 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.064 4.733 -5.180 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.279 4.350 -4.121 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.655 7.532 -4.205 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.701 7.114 -2.827 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.894 6.266 -4.380 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.001 5.777 -5.972 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.181 6.629 -4.420 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.817 7.017 -5.495 1.00 0.00 H new ATOM 345 N ARG A 26 2.825 5.114 -1.158 1.00 0.00 N ATOM 346 CA ARG A 26 3.538 5.538 0.060 1.00 0.00 C ATOM 347 C ARG A 26 3.358 4.520 1.181 1.00 0.00 C ATOM 348 O ARG A 26 3.235 4.894 2.350 1.00 0.00 O ATOM 349 CB ARG A 26 3.057 6.903 0.567 1.00 0.00 C ATOM 350 CG ARG A 26 3.225 8.043 -0.415 1.00 0.00 C ATOM 351 CD ARG A 26 2.695 9.345 0.170 1.00 0.00 C ATOM 352 NE ARG A 26 1.392 9.162 0.816 1.00 0.00 N ATOM 353 CZ ARG A 26 0.401 10.052 0.782 1.00 0.00 C ATOM 354 NH1 ARG A 26 0.531 11.173 0.083 1.00 0.00 N ATOM 355 NH2 ARG A 26 -0.728 9.812 1.439 1.00 0.00 N ATOM 0 H ARG A 26 3.439 4.898 -1.944 1.00 0.00 H new ATOM 0 HA ARG A 26 4.590 5.613 -0.215 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.003 6.825 0.833 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.599 7.147 1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.279 8.156 -0.670 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.696 7.813 -1.340 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.409 9.734 0.896 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.607 10.089 -0.621 1.00 0.00 H new ATOM 0 HE ARG A 26 1.233 8.294 1.327 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.393 11.356 -0.431 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.231 11.851 0.060 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.836 8.947 1.969 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.487 10.493 1.414 1.00 0.00 H new ATOM 369 N ASN A 27 3.331 3.239 0.817 1.00 0.00 N ATOM 370 CA ASN A 27 3.134 2.146 1.780 1.00 0.00 C ATOM 371 C ASN A 27 1.750 2.223 2.422 1.00 0.00 C ATOM 372 O ASN A 27 1.491 1.597 3.449 1.00 0.00 O ATOM 373 CB ASN A 27 4.206 2.168 2.878 1.00 0.00 C ATOM 374 CG ASN A 27 5.610 1.965 2.344 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.320 2.927 2.051 1.00 0.00 O ATOM 376 ND2 ASN A 27 6.014 0.714 2.200 1.00 0.00 N ATOM 0 H ASN A 27 3.444 2.926 -0.147 1.00 0.00 H new ATOM 0 HA ASN A 27 3.219 1.212 1.225 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.158 3.121 3.404 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.985 1.389 3.608 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.946 0.518 1.834 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.394 -0.055 2.455 1.00 0.00 H new ATOM 383 N GLU A 28 0.873 2.997 1.809 1.00 0.00 N ATOM 384 CA GLU A 28 -0.459 3.245 2.329 1.00 0.00 C ATOM 385 C GLU A 28 -1.472 3.074 1.210 1.00 0.00 C ATOM 386 O GLU A 28 -1.161 3.331 0.058 1.00 0.00 O ATOM 387 CB GLU A 28 -0.506 4.672 2.895 1.00 0.00 C ATOM 388 CG GLU A 28 -1.892 5.193 3.230 1.00 0.00 C ATOM 389 CD GLU A 28 -1.853 6.640 3.669 1.00 0.00 C ATOM 390 OE1 GLU A 28 -1.642 7.524 2.811 1.00 0.00 O ATOM 391 OE2 GLU A 28 -1.996 6.900 4.880 1.00 0.00 O ATOM 0 H GLU A 28 1.067 3.475 0.929 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.700 2.539 3.124 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.105 4.708 3.797 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.047 5.347 2.172 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.539 5.094 2.358 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.329 4.584 4.021 1.00 0.00 H new ATOM 398 N CYS A 29 -2.676 2.659 1.523 1.00 0.00 N ATOM 399 CA CYS A 29 -3.672 2.487 0.483 1.00 0.00 C ATOM 400 C CYS A 29 -4.640 3.653 0.470 1.00 0.00 C ATOM 401 O CYS A 29 -5.118 4.093 1.519 1.00 0.00 O ATOM 402 CB CYS A 29 -4.429 1.180 0.661 1.00 0.00 C ATOM 403 SG CYS A 29 -5.713 0.927 -0.600 1.00 0.00 S ATOM 0 H CYS A 29 -2.990 2.437 2.468 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.151 2.454 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.723 0.350 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.889 1.165 1.649 1.00 0.00 H new ATOM 408 N ARG A 30 -4.924 4.151 -0.726 1.00 0.00 N ATOM 409 CA ARG A 30 -5.756 5.334 -0.885 1.00 0.00 C ATOM 410 C ARG A 30 -6.982 5.022 -1.729 1.00 0.00 C ATOM 411 O ARG A 30 -6.954 4.135 -2.587 1.00 0.00 O ATOM 412 CB ARG A 30 -4.971 6.474 -1.548 1.00 0.00 C ATOM 413 CG ARG A 30 -3.615 6.756 -0.919 1.00 0.00 C ATOM 414 CD ARG A 30 -3.090 8.131 -1.323 1.00 0.00 C ATOM 415 NE ARG A 30 -3.082 8.323 -2.773 1.00 0.00 N ATOM 416 CZ ARG A 30 -2.727 9.462 -3.372 1.00 0.00 C ATOM 417 NH1 ARG A 30 -2.369 10.518 -2.649 1.00 0.00 N ATOM 418 NH2 ARG A 30 -2.747 9.549 -4.696 1.00 0.00 N ATOM 0 H ARG A 30 -4.589 3.752 -1.603 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.070 5.646 0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.826 6.234 -2.601 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.572 7.383 -1.508 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.697 6.700 0.166 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.904 5.989 -1.225 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.707 8.902 -0.861 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.079 8.258 -0.937 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.365 7.540 -3.362 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.364 10.461 -1.631 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.099 11.386 -3.112 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.034 8.746 -5.256 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.476 10.419 -5.154 1.00 0.00 H new