USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 257 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 GLY N :NH3+ -126:sc= 0.077 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN :FLIP amide:sc= -0.0422 F(o=-0.74,f=-0.042) USER MOD Single : A 11 SER OG : rot 30:sc= 0.00117 USER MOD Single : A 13 ASN : amide:sc= -1.21 K(o=-1.2,f=-6.8!) USER MOD Single : A 14 THR OG1 : rot -39:sc= 0.369 USER MOD Single : A 15 GLN : amide:sc= -0.0126 X(o=-0.013,f=-0.013) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.14 K(o=-2.1,f=-3) USER MOD Single : A 28 ASN : amide:sc= 0.661 K(o=0.66,f=-14!) USER MOD Single : A 30 ASN : amide:sc= -0.411 K(o=-0.41,f=-3.5!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.987 -15.120 3.957 1.00 0.00 N ATOM 2 CA GLY A 1 -2.600 -14.591 3.862 1.00 0.00 C ATOM 3 C GLY A 1 -2.460 -13.213 4.478 1.00 0.00 C ATOM 4 O GLY A 1 -3.360 -12.742 5.172 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.971 -16.056 4.410 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.568 -14.470 4.524 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.393 -15.204 3.003 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.917 -15.279 4.361 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.302 -14.549 2.814 1.00 0.00 H new ATOM 10 N SER A 2 -1.327 -12.565 4.224 1.00 0.00 N ATOM 11 CA SER A 2 -1.070 -11.232 4.757 1.00 0.00 C ATOM 12 C SER A 2 -0.778 -10.242 3.634 1.00 0.00 C ATOM 13 O SER A 2 0.212 -10.378 2.915 1.00 0.00 O ATOM 14 CB SER A 2 0.106 -11.271 5.736 1.00 0.00 C ATOM 15 OG SER A 2 0.045 -10.189 6.651 1.00 0.00 O ATOM 0 H SER A 2 -0.572 -12.942 3.652 1.00 0.00 H new ATOM 0 HA SER A 2 -1.964 -10.900 5.285 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.097 -12.214 6.282 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.045 -11.231 5.183 1.00 0.00 H new ATOM 0 HG SER A 2 0.806 -10.238 7.266 1.00 0.00 H new ATOM 21 N CYS A 3 -1.645 -9.246 3.490 1.00 0.00 N ATOM 22 CA CYS A 3 -1.482 -8.231 2.458 1.00 0.00 C ATOM 23 C CYS A 3 -2.125 -6.919 2.886 1.00 0.00 C ATOM 24 O CYS A 3 -2.872 -6.871 3.864 1.00 0.00 O ATOM 25 CB CYS A 3 -2.094 -8.707 1.136 1.00 0.00 C ATOM 26 SG CYS A 3 -3.870 -9.110 1.232 1.00 0.00 S ATOM 0 H CYS A 3 -2.470 -9.120 4.077 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.415 -8.064 2.313 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.950 -7.932 0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.551 -9.589 0.795 1.00 0.00 H new ATOM 31 N VAL A 4 -1.834 -5.857 2.147 1.00 0.00 N ATOM 32 CA VAL A 4 -2.382 -4.546 2.440 1.00 0.00 C ATOM 33 C VAL A 4 -3.725 -4.352 1.730 1.00 0.00 C ATOM 34 O VAL A 4 -3.831 -4.604 0.534 1.00 0.00 O ATOM 35 CB VAL A 4 -1.401 -3.444 2.002 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.971 -2.059 2.269 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.068 -3.628 2.707 1.00 0.00 C ATOM 0 H VAL A 4 -1.217 -5.882 1.335 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.539 -4.477 3.516 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.244 -3.529 0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.254 -1.303 1.949 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.901 -1.935 1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.166 -1.945 3.335 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.621 -2.845 2.392 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.216 -3.570 3.785 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.348 -4.602 2.450 1.00 0.00 H new ATOM 47 N PRO A 5 -4.774 -3.893 2.441 1.00 0.00 N ATOM 48 CA PRO A 5 -6.085 -3.680 1.828 1.00 0.00 C ATOM 49 C PRO A 5 -6.059 -2.545 0.809 1.00 0.00 C ATOM 50 O PRO A 5 -5.459 -1.489 1.045 1.00 0.00 O ATOM 51 CB PRO A 5 -7.000 -3.321 3.009 1.00 0.00 C ATOM 52 CG PRO A 5 -6.226 -3.662 4.239 1.00 0.00 C ATOM 53 CD PRO A 5 -4.776 -3.540 3.870 1.00 0.00 C ATOM 0 HA PRO A 5 -6.421 -4.559 1.279 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.263 -2.263 2.993 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.933 -3.882 2.966 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.478 -2.987 5.057 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.458 -4.672 4.577 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.399 -2.531 4.038 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.151 -4.215 4.455 1.00 0.00 H new ATOM 61 N VAL A 6 -6.721 -2.754 -0.325 1.00 0.00 N ATOM 62 CA VAL A 6 -6.775 -1.745 -1.365 1.00 0.00 C ATOM 63 C VAL A 6 -7.370 -0.463 -0.813 1.00 0.00 C ATOM 64 O VAL A 6 -8.173 -0.492 0.118 1.00 0.00 O ATOM 65 CB VAL A 6 -7.585 -2.237 -2.580 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.696 -1.159 -3.647 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.940 -3.485 -3.153 1.00 0.00 C ATOM 0 H VAL A 6 -7.225 -3.614 -0.542 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.758 -1.548 -1.703 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.595 -2.474 -2.245 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.273 -1.539 -4.490 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.195 -0.284 -3.230 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.699 -0.880 -3.987 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.515 -3.830 -4.012 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.921 -3.257 -3.467 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.919 -4.266 -2.393 1.00 0.00 H new ATOM 77 N ASP A 7 -6.935 0.658 -1.369 1.00 0.00 N ATOM 78 CA ASP A 7 -7.375 1.966 -0.924 1.00 0.00 C ATOM 79 C ASP A 7 -6.751 2.319 0.428 1.00 0.00 C ATOM 80 O ASP A 7 -7.086 3.347 1.015 1.00 0.00 O ATOM 81 CB ASP A 7 -8.901 2.034 -0.844 1.00 0.00 C ATOM 82 CG ASP A 7 -9.570 1.542 -2.113 1.00 0.00 C ATOM 83 OD1 ASP A 7 -8.982 1.721 -3.200 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.680 0.980 -2.019 1.00 0.00 O ATOM 0 H ASP A 7 -6.268 0.683 -2.140 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.040 2.698 -1.659 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.245 1.436 -0.000 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.206 3.062 -0.651 1.00 0.00 H new ATOM 89 N GLN A 8 -5.827 1.477 0.921 1.00 0.00 N ATOM 90 CA GLN A 8 -5.170 1.743 2.190 1.00 0.00 C ATOM 91 C GLN A 8 -3.677 1.982 1.973 1.00 0.00 C ATOM 92 O GLN A 8 -3.110 1.529 0.980 1.00 0.00 O ATOM 93 CB GLN A 8 -5.381 0.585 3.165 1.00 0.00 C ATOM 94 CG GLN A 8 -6.834 0.165 3.303 1.00 0.00 C ATOM 95 CD GLN A 8 -7.737 1.314 3.708 1.00 0.00 C ATOM 96 OE1 GLN A 8 -8.619 1.721 2.802 1.00 0.00 O flip ATOM 97 NE2 GLN A 8 -7.642 1.831 4.821 1.00 0.00 N flip ATOM 0 H GLN A 8 -5.528 0.619 0.458 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.613 2.640 2.622 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.794 -0.271 2.832 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.999 0.872 4.145 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.181 -0.248 2.356 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.910 -0.630 4.044 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.950 1.486 5.486 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.256 2.604 5.078 1.00 0.00 H new ATOM 106 N PRO A 9 -3.017 2.715 2.890 1.00 0.00 N ATOM 107 CA PRO A 9 -1.591 3.017 2.763 1.00 0.00 C ATOM 108 C PRO A 9 -0.699 1.790 2.875 1.00 0.00 C ATOM 109 O PRO A 9 -0.941 0.893 3.683 1.00 0.00 O ATOM 110 CB PRO A 9 -1.310 3.978 3.917 1.00 0.00 C ATOM 111 CG PRO A 9 -2.409 3.747 4.898 1.00 0.00 C ATOM 112 CD PRO A 9 -3.607 3.321 4.100 1.00 0.00 C ATOM 0 HA PRO A 9 -1.371 3.430 1.778 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.336 3.781 4.364 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.300 5.013 3.574 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.130 2.979 5.620 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.622 4.654 5.464 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.221 2.606 4.648 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.247 4.168 3.853 1.00 0.00 H new ATOM 120 N CYS A 10 0.345 1.777 2.059 1.00 0.00 N ATOM 121 CA CYS A 10 1.308 0.686 2.048 1.00 0.00 C ATOM 122 C CYS A 10 2.732 1.228 2.109 1.00 0.00 C ATOM 123 O CYS A 10 2.943 2.439 2.194 1.00 0.00 O ATOM 124 CB CYS A 10 1.134 -0.172 0.794 1.00 0.00 C ATOM 125 SG CYS A 10 0.978 0.786 -0.747 1.00 0.00 S ATOM 0 H CYS A 10 0.548 2.519 1.389 1.00 0.00 H new ATOM 0 HA CYS A 10 1.128 0.067 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.987 -0.845 0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.248 -0.795 0.913 1.00 0.00 H new ATOM 130 N SER A 11 3.702 0.327 2.064 1.00 0.00 N ATOM 131 CA SER A 11 5.108 0.711 2.111 1.00 0.00 C ATOM 132 C SER A 11 5.955 -0.213 1.241 1.00 0.00 C ATOM 133 O SER A 11 5.588 -1.363 0.999 1.00 0.00 O ATOM 134 CB SER A 11 5.620 0.684 3.553 1.00 0.00 C ATOM 135 OG SER A 11 5.483 1.953 4.166 1.00 0.00 O ATOM 0 H SER A 11 3.542 -0.678 1.995 1.00 0.00 H new ATOM 0 HA SER A 11 5.193 1.726 1.722 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.067 -0.061 4.125 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.667 0.382 3.565 1.00 0.00 H new ATOM 0 HG SER A 11 4.715 2.423 3.778 1.00 0.00 H new ATOM 141 N LEU A 12 7.088 0.299 0.772 1.00 0.00 N ATOM 142 CA LEU A 12 7.988 -0.481 -0.074 1.00 0.00 C ATOM 143 C LEU A 12 8.718 -1.567 0.719 1.00 0.00 C ATOM 144 O LEU A 12 9.295 -2.483 0.133 1.00 0.00 O ATOM 145 CB LEU A 12 9.005 0.432 -0.770 1.00 0.00 C ATOM 146 CG LEU A 12 9.611 1.541 0.097 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.145 0.977 1.405 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.714 2.258 -0.661 1.00 0.00 C ATOM 0 H LEU A 12 7.406 1.249 0.962 1.00 0.00 H new ATOM 0 HA LEU A 12 7.374 -0.973 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.816 -0.186 -1.154 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.521 0.894 -1.631 1.00 0.00 H new ATOM 0 HG LEU A 12 8.825 2.258 0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.570 1.784 2.003 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.332 0.506 1.957 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.917 0.237 1.194 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.136 3.043 -0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.496 1.546 -0.926 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.304 2.700 -1.569 1.00 0.00 H new ATOM 160 N ASN A 13 8.695 -1.470 2.049 1.00 0.00 N ATOM 161 CA ASN A 13 9.358 -2.454 2.896 1.00 0.00 C ATOM 162 C ASN A 13 8.350 -3.346 3.624 1.00 0.00 C ATOM 163 O ASN A 13 8.723 -4.102 4.522 1.00 0.00 O ATOM 164 CB ASN A 13 10.262 -1.755 3.912 1.00 0.00 C ATOM 165 CG ASN A 13 9.565 -0.609 4.620 1.00 0.00 C ATOM 166 OD1 ASN A 13 8.344 -0.613 4.779 1.00 0.00 O ATOM 167 ND2 ASN A 13 10.341 0.380 5.052 1.00 0.00 N ATOM 0 H ASN A 13 8.225 -0.722 2.559 1.00 0.00 H new ATOM 0 HA ASN A 13 9.962 -3.090 2.249 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.602 -2.481 4.651 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.150 -1.378 3.404 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.929 1.177 5.537 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.349 0.342 4.898 1.00 0.00 H new ATOM 174 N THR A 14 7.075 -3.264 3.241 1.00 0.00 N ATOM 175 CA THR A 14 6.038 -4.071 3.869 1.00 0.00 C ATOM 176 C THR A 14 5.472 -5.088 2.884 1.00 0.00 C ATOM 177 O THR A 14 5.954 -5.212 1.758 1.00 0.00 O ATOM 178 CB THR A 14 4.919 -3.174 4.402 1.00 0.00 C ATOM 179 OG1 THR A 14 4.293 -2.470 3.344 1.00 0.00 O ATOM 180 CG2 THR A 14 5.399 -2.153 5.410 1.00 0.00 C ATOM 0 H THR A 14 6.740 -2.647 2.501 1.00 0.00 H new ATOM 0 HA THR A 14 6.485 -4.613 4.703 1.00 0.00 H new ATOM 0 HB THR A 14 4.220 -3.849 4.896 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.971 -2.180 2.698 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.556 -1.550 5.747 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.843 -2.665 6.263 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.144 -1.507 4.947 1.00 0.00 H new ATOM 188 N GLN A 15 4.449 -5.816 3.316 1.00 0.00 N ATOM 189 CA GLN A 15 3.815 -6.824 2.478 1.00 0.00 C ATOM 190 C GLN A 15 3.074 -6.176 1.306 1.00 0.00 C ATOM 191 O GLN A 15 2.691 -5.009 1.381 1.00 0.00 O ATOM 192 CB GLN A 15 2.845 -7.659 3.313 1.00 0.00 C ATOM 193 CG GLN A 15 3.517 -8.421 4.444 1.00 0.00 C ATOM 194 CD GLN A 15 4.389 -9.557 3.946 1.00 0.00 C ATOM 195 OE1 GLN A 15 5.617 -9.472 3.981 1.00 0.00 O ATOM 196 NE2 GLN A 15 3.757 -10.628 3.480 1.00 0.00 N ATOM 0 H GLN A 15 4.040 -5.726 4.246 1.00 0.00 H new ATOM 0 HA GLN A 15 4.593 -7.472 2.073 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.081 -7.003 3.731 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.335 -8.368 2.661 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.125 -7.732 5.030 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.754 -8.820 5.112 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.737 -10.654 3.470 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.291 -11.424 3.132 1.00 0.00 H new ATOM 205 N PRO A 16 2.854 -6.923 0.202 1.00 0.00 N ATOM 206 CA PRO A 16 2.151 -6.396 -0.973 1.00 0.00 C ATOM 207 C PRO A 16 0.700 -6.046 -0.662 1.00 0.00 C ATOM 208 O PRO A 16 0.255 -6.166 0.479 1.00 0.00 O ATOM 209 CB PRO A 16 2.219 -7.544 -1.987 1.00 0.00 C ATOM 210 CG PRO A 16 2.446 -8.768 -1.169 1.00 0.00 C ATOM 211 CD PRO A 16 3.266 -8.329 0.010 1.00 0.00 C ATOM 0 HA PRO A 16 2.602 -5.472 -1.334 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.295 -7.619 -2.561 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.027 -7.392 -2.702 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.500 -9.203 -0.847 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.968 -9.532 -1.745 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.058 -8.934 0.893 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.334 -8.412 -0.189 1.00 0.00 H new ATOM 219 N CYS A 17 -0.032 -5.608 -1.681 1.00 0.00 N ATOM 220 CA CYS A 17 -1.431 -5.241 -1.509 1.00 0.00 C ATOM 221 C CYS A 17 -2.343 -6.450 -1.690 1.00 0.00 C ATOM 222 O CYS A 17 -1.886 -7.550 -2.000 1.00 0.00 O ATOM 223 CB CYS A 17 -1.822 -4.137 -2.493 1.00 0.00 C ATOM 224 SG CYS A 17 -0.784 -2.643 -2.391 1.00 0.00 S ATOM 0 H CYS A 17 0.320 -5.499 -2.632 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.555 -4.868 -0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.769 -4.534 -3.507 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.860 -3.857 -2.314 1.00 0.00 H new ATOM 229 N CYS A 18 -3.634 -6.228 -1.485 1.00 0.00 N ATOM 230 CA CYS A 18 -4.631 -7.282 -1.612 1.00 0.00 C ATOM 231 C CYS A 18 -5.403 -7.138 -2.917 1.00 0.00 C ATOM 232 O CYS A 18 -5.334 -6.106 -3.582 1.00 0.00 O ATOM 233 CB CYS A 18 -5.599 -7.231 -0.426 1.00 0.00 C ATOM 234 SG CYS A 18 -4.787 -7.299 1.205 1.00 0.00 S ATOM 0 H CYS A 18 -4.018 -5.319 -1.228 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.118 -8.244 -1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.186 -6.314 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.298 -8.063 -0.506 1.00 0.00 H new ATOM 239 N ASP A 19 -6.139 -8.183 -3.282 1.00 0.00 N ATOM 240 CA ASP A 19 -6.929 -8.176 -4.513 1.00 0.00 C ATOM 241 C ASP A 19 -6.056 -7.850 -5.724 1.00 0.00 C ATOM 242 O ASP A 19 -6.524 -7.261 -6.699 1.00 0.00 O ATOM 243 CB ASP A 19 -8.071 -7.165 -4.405 1.00 0.00 C ATOM 244 CG ASP A 19 -8.897 -7.357 -3.149 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.001 -8.509 -2.677 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.440 -6.356 -2.636 1.00 0.00 O ATOM 0 H ASP A 19 -6.206 -9.047 -2.744 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.347 -9.173 -4.650 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.661 -6.155 -4.416 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.717 -7.256 -5.278 1.00 0.00 H new ATOM 251 N ASP A 20 -4.786 -8.236 -5.650 1.00 0.00 N ATOM 252 CA ASP A 20 -3.840 -7.986 -6.734 1.00 0.00 C ATOM 253 C ASP A 20 -3.609 -6.492 -6.926 1.00 0.00 C ATOM 254 O ASP A 20 -3.444 -6.018 -8.050 1.00 0.00 O ATOM 255 CB ASP A 20 -4.337 -8.613 -8.039 1.00 0.00 C ATOM 256 CG ASP A 20 -3.232 -8.757 -9.068 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.260 -9.491 -8.796 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.339 -8.134 -10.145 1.00 0.00 O ATOM 0 H ASP A 20 -4.387 -8.725 -4.849 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.891 -8.448 -6.461 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.764 -9.594 -7.828 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.137 -7.999 -8.452 1.00 0.00 H new ATOM 263 N ALA A 21 -3.592 -5.754 -5.821 1.00 0.00 N ATOM 264 CA ALA A 21 -3.373 -4.312 -5.870 1.00 0.00 C ATOM 265 C ALA A 21 -1.890 -3.993 -6.012 1.00 0.00 C ATOM 266 O ALA A 21 -1.047 -4.889 -5.999 1.00 0.00 O ATOM 267 CB ALA A 21 -3.939 -3.643 -4.625 1.00 0.00 C ATOM 0 H ALA A 21 -3.727 -6.129 -4.882 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.894 -3.921 -6.744 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.766 -2.568 -4.679 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.010 -3.836 -4.563 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.446 -4.045 -3.740 1.00 0.00 H new ATOM 273 N THR A 22 -1.580 -2.709 -6.145 1.00 0.00 N ATOM 274 CA THR A 22 -0.204 -2.267 -6.287 1.00 0.00 C ATOM 275 C THR A 22 0.054 -1.026 -5.440 1.00 0.00 C ATOM 276 O THR A 22 -0.788 -0.129 -5.363 1.00 0.00 O ATOM 277 CB THR A 22 0.107 -1.973 -7.754 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.137 -3.115 -8.557 1.00 0.00 O ATOM 279 CG2 THR A 22 1.538 -1.546 -7.988 1.00 0.00 C ATOM 0 H THR A 22 -2.268 -1.956 -6.157 1.00 0.00 H new ATOM 0 HA THR A 22 0.450 -3.066 -5.938 1.00 0.00 H new ATOM 0 HB THR A 22 -0.551 -1.148 -8.029 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.066 -2.906 -9.493 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.691 -1.353 -9.050 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.744 -0.638 -7.421 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.212 -2.338 -7.662 1.00 0.00 H new ATOM 287 N CYS A 23 1.223 -0.978 -4.810 1.00 0.00 N ATOM 288 CA CYS A 23 1.594 0.155 -3.973 1.00 0.00 C ATOM 289 C CYS A 23 2.048 1.317 -4.855 1.00 0.00 C ATOM 290 O CYS A 23 3.076 1.231 -5.527 1.00 0.00 O ATOM 291 CB CYS A 23 2.711 -0.255 -3.007 1.00 0.00 C ATOM 292 SG CYS A 23 2.853 0.799 -1.528 1.00 0.00 S ATOM 0 H CYS A 23 1.930 -1.712 -4.864 1.00 0.00 H new ATOM 0 HA CYS A 23 0.731 0.474 -3.389 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.541 -1.284 -2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.661 -0.239 -3.542 1.00 0.00 H new ATOM 297 N THR A 24 1.262 2.391 -4.873 1.00 0.00 N ATOM 298 CA THR A 24 1.569 3.551 -5.698 1.00 0.00 C ATOM 299 C THR A 24 1.735 4.817 -4.862 1.00 0.00 C ATOM 300 O THR A 24 1.202 4.935 -3.759 1.00 0.00 O ATOM 301 CB THR A 24 0.463 3.754 -6.745 1.00 0.00 C ATOM 302 OG1 THR A 24 0.470 2.698 -7.688 1.00 0.00 O ATOM 303 CG2 THR A 24 0.579 5.056 -7.516 1.00 0.00 C ATOM 0 H THR A 24 0.407 2.480 -4.324 1.00 0.00 H new ATOM 0 HA THR A 24 2.519 3.360 -6.198 1.00 0.00 H new ATOM 0 HB THR A 24 -0.465 3.777 -6.174 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.242 2.842 -8.346 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.237 5.127 -8.236 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.525 5.895 -6.823 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.532 5.082 -8.044 1.00 0.00 H new ATOM 311 N GLN A 25 2.466 5.767 -5.432 1.00 0.00 N ATOM 312 CA GLN A 25 2.708 7.050 -4.800 1.00 0.00 C ATOM 313 C GLN A 25 1.454 7.918 -4.880 1.00 0.00 C ATOM 314 O GLN A 25 0.785 7.969 -5.912 1.00 0.00 O ATOM 315 CB GLN A 25 3.884 7.750 -5.489 1.00 0.00 C ATOM 316 CG GLN A 25 4.133 9.161 -4.990 1.00 0.00 C ATOM 317 CD GLN A 25 5.506 9.682 -5.365 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.489 8.942 -5.353 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.580 10.964 -5.703 1.00 0.00 N ATOM 0 H GLN A 25 2.906 5.666 -6.346 1.00 0.00 H new ATOM 0 HA GLN A 25 2.955 6.892 -3.750 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.786 7.157 -5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.698 7.782 -6.563 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.373 9.826 -5.400 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.025 9.183 -3.906 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.739 11.542 -5.699 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.477 11.371 -5.966 1.00 0.00 H new ATOM 328 N GLU A 26 1.146 8.594 -3.785 1.00 0.00 N ATOM 329 CA GLU A 26 -0.024 9.460 -3.721 1.00 0.00 C ATOM 330 C GLU A 26 0.193 10.593 -2.725 1.00 0.00 C ATOM 331 O GLU A 26 1.265 10.716 -2.132 1.00 0.00 O ATOM 332 CB GLU A 26 -1.262 8.650 -3.334 1.00 0.00 C ATOM 333 CG GLU A 26 -1.526 7.470 -4.255 1.00 0.00 C ATOM 334 CD GLU A 26 -2.840 6.776 -3.951 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.731 7.422 -3.360 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.978 5.586 -4.303 1.00 0.00 O ATOM 0 H GLU A 26 1.692 8.560 -2.924 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.179 9.896 -4.708 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.144 8.285 -2.314 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.132 9.306 -3.339 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.532 7.815 -5.289 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.711 6.753 -4.163 1.00 0.00 H new ATOM 343 N ARG A 27 -0.831 11.420 -2.548 1.00 0.00 N ATOM 344 CA ARG A 27 -0.753 12.548 -1.624 1.00 0.00 C ATOM 345 C ARG A 27 -1.774 12.405 -0.501 1.00 0.00 C ATOM 346 O ARG A 27 -2.894 11.944 -0.721 1.00 0.00 O ATOM 347 CB ARG A 27 -0.982 13.863 -2.372 1.00 0.00 C ATOM 348 CG ARG A 27 0.254 14.366 -3.105 1.00 0.00 C ATOM 349 CD ARG A 27 0.483 15.852 -2.871 1.00 0.00 C ATOM 350 NE ARG A 27 0.918 16.539 -4.086 1.00 0.00 N ATOM 351 CZ ARG A 27 0.093 16.936 -5.056 1.00 0.00 C ATOM 352 NH1 ARG A 27 -1.215 16.716 -4.965 1.00 0.00 N ATOM 353 NH2 ARG A 27 0.578 17.555 -6.122 1.00 0.00 N ATOM 0 H ARG A 27 -1.725 11.332 -3.031 1.00 0.00 H new ATOM 0 HA ARG A 27 0.244 12.556 -1.184 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.791 13.728 -3.090 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.309 14.623 -1.663 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.128 13.806 -2.771 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.145 14.179 -4.173 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.438 16.308 -2.507 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.233 15.984 -2.092 1.00 0.00 H new ATOM 0 HE ARG A 27 1.914 16.726 -4.199 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.596 16.240 -4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.837 17.024 -5.712 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.580 17.727 -6.200 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.051 17.859 -6.865 1.00 0.00 H new ATOM 367 N ASN A 28 -1.378 12.802 0.704 1.00 0.00 N ATOM 368 CA ASN A 28 -2.258 12.717 1.864 1.00 0.00 C ATOM 369 C ASN A 28 -2.911 14.068 2.152 1.00 0.00 C ATOM 370 O ASN A 28 -2.767 15.015 1.379 1.00 0.00 O ATOM 371 CB ASN A 28 -1.477 12.236 3.089 1.00 0.00 C ATOM 372 CG ASN A 28 -0.409 13.219 3.528 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.112 14.184 2.824 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.174 12.979 4.697 1.00 0.00 N ATOM 0 H ASN A 28 -0.454 13.186 0.903 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.045 11.997 1.642 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.170 12.068 3.913 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.011 11.277 2.863 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.899 13.607 5.044 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.103 12.167 5.248 1.00 0.00 H new ATOM 381 N GLU A 29 -3.625 14.147 3.269 1.00 0.00 N ATOM 382 CA GLU A 29 -4.296 15.381 3.660 1.00 0.00 C ATOM 383 C GLU A 29 -3.282 16.479 3.966 1.00 0.00 C ATOM 384 O GLU A 29 -3.562 17.664 3.783 1.00 0.00 O ATOM 385 CB GLU A 29 -5.185 15.136 4.880 1.00 0.00 C ATOM 386 CG GLU A 29 -6.550 14.566 4.533 1.00 0.00 C ATOM 387 CD GLU A 29 -7.288 14.039 5.748 1.00 0.00 C ATOM 388 OE1 GLU A 29 -7.732 14.861 6.576 1.00 0.00 O ATOM 389 OE2 GLU A 29 -7.419 12.802 5.872 1.00 0.00 O ATOM 0 H GLU A 29 -3.754 13.372 3.919 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.917 15.709 2.826 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.676 14.451 5.558 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.318 16.075 5.417 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.151 15.339 4.054 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.430 13.761 3.808 1.00 0.00 H new ATOM 396 N ASN A 30 -2.102 16.079 4.434 1.00 0.00 N ATOM 397 CA ASN A 30 -1.050 17.033 4.765 1.00 0.00 C ATOM 398 C ASN A 30 -0.374 17.562 3.503 1.00 0.00 C ATOM 399 O ASN A 30 0.115 18.692 3.479 1.00 0.00 O ATOM 400 CB ASN A 30 -0.010 16.380 5.678 1.00 0.00 C ATOM 401 CG ASN A 30 -0.626 15.820 6.945 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.847 15.731 7.070 1.00 0.00 O ATOM 403 ND2 ASN A 30 0.221 15.441 7.895 1.00 0.00 N ATOM 0 H ASN A 30 -1.852 15.103 4.592 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.509 17.872 5.288 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.493 15.579 5.137 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.751 17.114 5.941 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.134 15.058 8.771 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.226 15.533 7.748 1.00 0.00 H new ATOM 410 N GLY A 31 -0.350 16.741 2.458 1.00 0.00 N ATOM 411 CA GLY A 31 0.268 17.151 1.209 1.00 0.00 C ATOM 412 C GLY A 31 1.632 16.519 0.979 1.00 0.00 C ATOM 413 O GLY A 31 2.363 16.933 0.079 1.00 0.00 O ATOM 0 H GLY A 31 -0.746 15.801 2.453 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.391 16.888 0.382 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.372 18.236 1.202 1.00 0.00 H new ATOM 417 N HIS A 32 1.978 15.516 1.783 1.00 0.00 N ATOM 418 CA HIS A 32 3.262 14.839 1.643 1.00 0.00 C ATOM 419 C HIS A 32 3.111 13.576 0.802 1.00 0.00 C ATOM 420 O HIS A 32 2.039 12.970 0.765 1.00 0.00 O ATOM 421 CB HIS A 32 3.832 14.490 3.021 1.00 0.00 C ATOM 422 CG HIS A 32 5.309 14.711 3.130 1.00 0.00 C ATOM 423 ND1 HIS A 32 5.870 15.953 3.348 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.345 13.842 3.052 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.185 15.837 3.398 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.498 14.568 3.222 1.00 0.00 N ATOM 0 H HIS A 32 1.389 15.156 2.534 1.00 0.00 H new ATOM 0 HA HIS A 32 3.953 15.513 1.137 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.326 15.090 3.777 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.612 13.446 3.243 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.277 12.777 2.887 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.885 16.644 3.556 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.444 14.187 3.214 1.00 0.00 H new ATOM 435 N THR A 33 4.184 13.181 0.126 1.00 0.00 N ATOM 436 CA THR A 33 4.154 11.990 -0.713 1.00 0.00 C ATOM 437 C THR A 33 4.007 10.732 0.133 1.00 0.00 C ATOM 438 O THR A 33 4.774 10.505 1.069 1.00 0.00 O ATOM 439 CB THR A 33 5.420 11.894 -1.563 1.00 0.00 C ATOM 440 OG1 THR A 33 5.602 13.073 -2.329 1.00 0.00 O ATOM 441 CG2 THR A 33 5.402 10.721 -2.521 1.00 0.00 C ATOM 0 H THR A 33 5.081 13.666 0.142 1.00 0.00 H new ATOM 0 HA THR A 33 3.290 12.072 -1.373 1.00 0.00 H new ATOM 0 HB THR A 33 6.237 11.756 -0.855 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.419 12.992 -2.865 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.328 10.707 -3.096 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.311 9.792 -1.958 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.555 10.818 -3.200 1.00 0.00 H new ATOM 449 N VAL A 34 3.020 9.915 -0.210 1.00 0.00 N ATOM 450 CA VAL A 34 2.768 8.674 0.506 1.00 0.00 C ATOM 451 C VAL A 34 2.555 7.525 -0.468 1.00 0.00 C ATOM 452 O VAL A 34 2.489 7.729 -1.678 1.00 0.00 O ATOM 453 CB VAL A 34 1.536 8.792 1.425 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.817 9.744 2.578 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.320 9.248 0.633 1.00 0.00 C ATOM 0 H VAL A 34 2.379 10.092 -0.983 1.00 0.00 H new ATOM 0 HA VAL A 34 3.646 8.474 1.121 1.00 0.00 H new ATOM 0 HB VAL A 34 1.322 7.808 1.841 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.935 9.814 3.215 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.658 9.370 3.162 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.059 10.731 2.184 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.540 9.325 1.299 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.521 10.221 0.186 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.106 8.524 -0.154 1.00 0.00 H new ATOM 465 N TYR A 35 2.450 6.317 0.065 1.00 0.00 N ATOM 466 CA TYR A 35 2.243 5.133 -0.763 1.00 0.00 C ATOM 467 C TYR A 35 0.937 4.439 -0.389 1.00 0.00 C ATOM 468 O TYR A 35 0.714 4.107 0.775 1.00 0.00 O ATOM 469 CB TYR A 35 3.419 4.169 -0.609 1.00 0.00 C ATOM 470 CG TYR A 35 4.769 4.839 -0.731 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.410 5.364 0.385 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.404 4.948 -1.963 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.644 5.978 0.276 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.638 5.559 -2.079 1.00 0.00 C ATOM 475 CZ TYR A 35 7.253 6.072 -0.957 1.00 0.00 C ATOM 476 OH TYR A 35 8.481 6.683 -1.069 1.00 0.00 O ATOM 0 H TYR A 35 2.504 6.128 1.066 1.00 0.00 H new ATOM 0 HA TYR A 35 2.180 5.446 -1.805 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.352 3.679 0.362 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.340 3.388 -1.366 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.936 5.291 1.353 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.925 4.548 -2.844 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.128 6.382 1.153 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.118 5.634 -3.044 1.00 0.00 H new ATOM 0 HH TYR A 35 8.771 6.665 -2.005 1.00 0.00 H new ATOM 486 N TYR A 36 0.070 4.233 -1.379 1.00 0.00 N ATOM 487 CA TYR A 36 -1.217 3.588 -1.141 1.00 0.00 C ATOM 488 C TYR A 36 -1.414 2.380 -2.051 1.00 0.00 C ATOM 489 O TYR A 36 -0.671 2.181 -3.012 1.00 0.00 O ATOM 490 CB TYR A 36 -2.356 4.589 -1.351 1.00 0.00 C ATOM 491 CG TYR A 36 -2.759 5.321 -0.091 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.874 6.176 0.552 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.028 5.157 0.453 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.240 6.846 1.704 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.401 5.825 1.603 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.504 6.668 2.225 1.00 0.00 C ATOM 497 OH TYR A 36 -3.873 7.335 3.371 1.00 0.00 O ATOM 0 H TYR A 36 0.236 4.502 -2.349 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.227 3.238 -0.109 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.054 5.317 -2.104 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.223 4.062 -1.748 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.884 6.320 0.145 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.733 4.497 -0.031 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.539 7.506 2.194 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.391 5.688 2.013 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.795 7.100 3.604 1.00 0.00 H new ATOM 507 N CYS A 37 -2.421 1.574 -1.732 1.00 0.00 N ATOM 508 CA CYS A 37 -2.726 0.373 -2.510 1.00 0.00 C ATOM 509 C CYS A 37 -3.892 0.620 -3.458 1.00 0.00 C ATOM 510 O CYS A 37 -4.919 1.175 -3.068 1.00 0.00 O ATOM 511 CB CYS A 37 -3.056 -0.796 -1.576 1.00 0.00 C ATOM 512 SG CYS A 37 -1.590 -1.595 -0.849 1.00 0.00 S ATOM 0 H CYS A 37 -3.043 1.729 -0.938 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.845 0.122 -3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.698 -0.436 -0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.627 -1.541 -2.130 1.00 0.00 H new ATOM 517 N ARG A 38 -3.720 0.208 -4.711 1.00 0.00 N ATOM 518 CA ARG A 38 -4.749 0.385 -5.725 1.00 0.00 C ATOM 519 C ARG A 38 -5.003 -0.918 -6.470 1.00 0.00 C ATOM 520 O ARG A 38 -4.076 -1.546 -6.980 1.00 0.00 O ATOM 521 CB ARG A 38 -4.339 1.477 -6.713 1.00 0.00 C ATOM 522 CG ARG A 38 -4.039 2.811 -6.052 1.00 0.00 C ATOM 523 CD ARG A 38 -5.288 3.418 -5.437 1.00 0.00 C ATOM 524 NE ARG A 38 -5.228 4.878 -5.408 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.166 5.653 -4.862 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.244 5.118 -4.297 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.025 6.972 -4.881 1.00 0.00 N ATOM 0 H ARG A 38 -2.874 -0.252 -5.047 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.670 0.685 -5.225 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.458 1.146 -7.262 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.137 1.614 -7.443 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.281 2.674 -5.280 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.623 3.498 -6.789 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.163 3.102 -6.005 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.414 3.040 -4.422 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.419 5.332 -5.831 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.360 4.105 -4.278 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.955 5.721 -3.883 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.201 7.391 -5.312 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.741 7.567 -4.464 1.00 0.00 H new ATOM 541 N ALA A 39 -6.266 -1.317 -6.529 1.00 0.00 N ATOM 542 CA ALA A 39 -6.648 -2.545 -7.213 1.00 0.00 C ATOM 543 C ALA A 39 -6.458 -2.414 -8.720 1.00 0.00 C ATOM 544 O ALA A 39 -7.017 -3.251 -9.461 1.00 0.00 O ATOM 545 CB ALA A 39 -8.090 -2.905 -6.889 1.00 0.00 C ATOM 546 OXT ALA A 39 -5.753 -1.477 -9.148 1.00 0.00 O ATOM 0 H ALA A 39 -7.045 -0.808 -6.111 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.999 -3.346 -6.859 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.361 -3.825 -7.407 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.196 -3.050 -5.814 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.748 -2.099 -7.213 1.00 0.00 H new TER 552 ALA A 39