USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 351 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 8 SER OG : rot 58:sc= 1.69 USER MOD Set 1.2: B 10 THR OG1 : rot -85:sc= 1.7 USER MOD Set 1.3: B 24 GLN : amide:sc= -0.223 X(o=3.2,f=2.9) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 12 SER OG : rot 180:sc= 0 USER MOD Single : B 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 18 ASN : amide:sc= -0.15 K(o=-0.15,f=-4.4!) USER MOD Single : B 23 ASN : amide:sc= -0.0208 K(o=-0.021,f=-6!) USER MOD Single : B 30 LYS NZ :NH3+ 162:sc= -1.46! (180deg=-2.8!) USER MOD Single : B 33 HIS : no HD1:sc= -0.653 X(o=-0.65,f=-0.23) USER MOD Single : B 35 SER OG : rot 180:sc= 0 USER MOD Single : B 37 ASN : amide:sc= -3.9! K(o=-3.9!,f=-0.97) USER MOD Single : B 38 TYR OH : rot -150:sc= 0.0536 USER MOD Single : B 43 HIS : no HE2:sc= 1.19 K(o=1.2,f=-4.7!) USER MOD Single : B 44 LYS NZ :NH3+ 161:sc= 1.23 (180deg=1.05) USER MOD Single : B 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU B 3 4.302 -11.972 -1.518 1.00 0.00 N ATOM 38 CA LEU B 3 4.202 -10.848 -0.601 1.00 0.00 C ATOM 39 C LEU B 3 3.088 -11.068 0.422 1.00 0.00 C ATOM 40 O LEU B 3 2.138 -11.810 0.172 1.00 0.00 O ATOM 41 CB LEU B 3 3.912 -9.577 -1.396 1.00 0.00 C ATOM 42 CG LEU B 3 5.011 -9.145 -2.372 1.00 0.00 C ATOM 43 CD1 LEU B 3 4.444 -8.218 -3.435 1.00 0.00 C ATOM 44 CD2 LEU B 3 6.143 -8.456 -1.629 1.00 0.00 C ATOM 0 HA LEU B 3 5.147 -10.754 -0.065 1.00 0.00 H new ATOM 0 HB2 LEU B 3 2.989 -9.723 -1.957 1.00 0.00 H new ATOM 0 HB3 LEU B 3 3.733 -8.763 -0.694 1.00 0.00 H new ATOM 0 HG LEU B 3 5.405 -10.037 -2.859 1.00 0.00 H new ATOM 0 HD11 LEU B 3 5.238 -7.921 -4.120 1.00 0.00 H new ATOM 0 HD12 LEU B 3 3.662 -8.736 -3.990 1.00 0.00 H new ATOM 0 HD13 LEU B 3 4.025 -7.332 -2.959 1.00 0.00 H new ATOM 0 HD21 LEU B 3 6.914 -8.156 -2.338 1.00 0.00 H new ATOM 0 HD22 LEU B 3 5.758 -7.574 -1.117 1.00 0.00 H new ATOM 0 HD23 LEU B 3 6.570 -9.143 -0.898 1.00 0.00 H new ATOM 56 N CYS B 4 3.217 -10.428 1.575 1.00 0.00 N ATOM 57 CA CYS B 4 2.165 -10.432 2.580 1.00 0.00 C ATOM 58 C CYS B 4 1.451 -9.093 2.565 1.00 0.00 C ATOM 59 O CYS B 4 2.088 -8.038 2.653 1.00 0.00 O ATOM 60 CB CYS B 4 2.733 -10.703 3.975 1.00 0.00 C ATOM 61 SG CYS B 4 3.023 -12.464 4.352 1.00 0.00 S ATOM 0 H CYS B 4 4.046 -9.896 1.839 1.00 0.00 H new ATOM 0 HA CYS B 4 1.462 -11.230 2.342 1.00 0.00 H new ATOM 0 HB2 CYS B 4 3.674 -10.163 4.080 1.00 0.00 H new ATOM 0 HB3 CYS B 4 2.047 -10.295 4.717 1.00 0.00 H new ATOM 66 N GLU B 5 0.139 -9.131 2.438 1.00 0.00 N ATOM 67 CA GLU B 5 -0.636 -7.915 2.313 1.00 0.00 C ATOM 68 C GLU B 5 -0.836 -7.246 3.664 1.00 0.00 C ATOM 69 O GLU B 5 -1.066 -7.906 4.677 1.00 0.00 O ATOM 70 CB GLU B 5 -2.000 -8.174 1.682 1.00 0.00 C ATOM 71 CG GLU B 5 -2.064 -9.344 0.723 1.00 0.00 C ATOM 72 CD GLU B 5 -2.306 -10.664 1.424 1.00 0.00 C ATOM 73 OE1 GLU B 5 -1.338 -11.268 1.924 1.00 0.00 O ATOM 74 OE2 GLU B 5 -3.475 -11.098 1.492 1.00 0.00 O ATOM 0 H GLU B 5 -0.411 -9.990 2.419 1.00 0.00 H new ATOM 0 HA GLU B 5 -0.066 -7.253 1.661 1.00 0.00 H new ATOM 0 HB2 GLU B 5 -2.724 -8.341 2.480 1.00 0.00 H new ATOM 0 HB3 GLU B 5 -2.312 -7.274 1.151 1.00 0.00 H new ATOM 0 HG2 GLU B 5 -2.860 -9.171 -0.001 1.00 0.00 H new ATOM 0 HG3 GLU B 5 -1.130 -9.401 0.163 1.00 0.00 H new ATOM 81 N LYS B 6 -0.743 -5.932 3.653 1.00 0.00 N ATOM 82 CA LYS B 6 -0.930 -5.107 4.833 1.00 0.00 C ATOM 83 C LYS B 6 -1.842 -3.938 4.487 1.00 0.00 C ATOM 84 O LYS B 6 -1.602 -3.236 3.506 1.00 0.00 O ATOM 85 CB LYS B 6 0.421 -4.575 5.309 1.00 0.00 C ATOM 86 CG LYS B 6 1.000 -5.290 6.524 1.00 0.00 C ATOM 87 CD LYS B 6 1.413 -6.719 6.215 1.00 0.00 C ATOM 88 CE LYS B 6 1.974 -7.406 7.450 1.00 0.00 C ATOM 89 NZ LYS B 6 2.353 -8.816 7.179 1.00 0.00 N ATOM 0 H LYS B 6 -0.532 -5.397 2.811 1.00 0.00 H new ATOM 0 HA LYS B 6 -1.381 -5.703 5.626 1.00 0.00 H new ATOM 0 HB2 LYS B 6 1.134 -4.649 4.488 1.00 0.00 H new ATOM 0 HB3 LYS B 6 0.315 -3.516 5.545 1.00 0.00 H new ATOM 0 HG2 LYS B 6 1.865 -4.736 6.890 1.00 0.00 H new ATOM 0 HG3 LYS B 6 0.261 -5.294 7.326 1.00 0.00 H new ATOM 0 HD2 LYS B 6 0.553 -7.277 5.844 1.00 0.00 H new ATOM 0 HD3 LYS B 6 2.161 -6.721 5.422 1.00 0.00 H new ATOM 0 HE2 LYS B 6 2.847 -6.858 7.805 1.00 0.00 H new ATOM 0 HE3 LYS B 6 1.233 -7.377 8.249 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 2.731 -9.247 8.047 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 1.515 -9.346 6.865 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 3.079 -8.843 6.435 1.00 0.00 H new ATOM 103 N PRO B 7 -2.903 -3.712 5.268 1.00 0.00 N ATOM 104 CA PRO B 7 -3.816 -2.597 5.024 1.00 0.00 C ATOM 105 C PRO B 7 -3.094 -1.262 5.155 1.00 0.00 C ATOM 106 O PRO B 7 -2.389 -1.026 6.139 1.00 0.00 O ATOM 107 CB PRO B 7 -4.885 -2.749 6.112 1.00 0.00 C ATOM 108 CG PRO B 7 -4.257 -3.601 7.161 1.00 0.00 C ATOM 109 CD PRO B 7 -3.293 -4.504 6.444 1.00 0.00 C ATOM 0 HA PRO B 7 -4.235 -2.612 4.018 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -5.177 -1.779 6.515 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -5.787 -3.214 5.715 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -3.741 -2.990 7.902 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -5.010 -4.181 7.695 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.433 -4.751 7.067 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.760 -5.446 6.158 1.00 0.00 H new ATOM 117 N SER B 8 -3.248 -0.407 4.150 1.00 0.00 N ATOM 118 CA SER B 8 -2.557 0.875 4.116 1.00 0.00 C ATOM 119 C SER B 8 -2.853 1.696 5.363 1.00 0.00 C ATOM 120 O SER B 8 -4.010 1.865 5.757 1.00 0.00 O ATOM 121 CB SER B 8 -2.954 1.668 2.871 1.00 0.00 C ATOM 122 OG SER B 8 -2.323 2.939 2.848 1.00 0.00 O ATOM 0 H SER B 8 -3.849 -0.581 3.344 1.00 0.00 H new ATOM 0 HA SER B 8 -1.487 0.670 4.084 1.00 0.00 H new ATOM 0 HB2 SER B 8 -2.680 1.107 1.977 1.00 0.00 H new ATOM 0 HB3 SER B 8 -4.036 1.796 2.848 1.00 0.00 H new ATOM 0 HG SER B 8 -1.350 2.822 2.875 1.00 0.00 H new ATOM 128 N GLY B 9 -1.796 2.200 5.976 1.00 0.00 N ATOM 129 CA GLY B 9 -1.944 3.045 7.136 1.00 0.00 C ATOM 130 C GLY B 9 -1.810 4.504 6.770 1.00 0.00 C ATOM 131 O GLY B 9 -1.745 5.370 7.641 1.00 0.00 O ATOM 0 H GLY B 9 -0.832 2.037 5.687 1.00 0.00 H new ATOM 0 HA2 GLY B 9 -2.917 2.870 7.594 1.00 0.00 H new ATOM 0 HA3 GLY B 9 -1.190 2.783 7.879 1.00 0.00 H new ATOM 135 N THR B 10 -1.773 4.774 5.472 1.00 0.00 N ATOM 136 CA THR B 10 -1.642 6.134 4.984 1.00 0.00 C ATOM 137 C THR B 10 -2.883 6.525 4.202 1.00 0.00 C ATOM 138 O THR B 10 -3.224 7.701 4.092 1.00 0.00 O ATOM 139 CB THR B 10 -0.394 6.300 4.096 1.00 0.00 C ATOM 140 OG1 THR B 10 -0.358 5.276 3.090 1.00 0.00 O ATOM 141 CG2 THR B 10 0.874 6.246 4.932 1.00 0.00 C ATOM 0 H THR B 10 -1.832 4.066 4.740 1.00 0.00 H new ATOM 0 HA THR B 10 -1.530 6.789 5.848 1.00 0.00 H new ATOM 0 HB THR B 10 -0.450 7.275 3.611 1.00 0.00 H new ATOM 0 HG1 THR B 10 0.054 4.468 3.461 1.00 0.00 H new ATOM 0 HG21 THR B 10 1.742 6.365 4.284 1.00 0.00 H new ATOM 0 HG22 THR B 10 0.858 7.049 5.669 1.00 0.00 H new ATOM 0 HG23 THR B 10 0.932 5.285 5.443 1.00 0.00 H new ATOM 149 N TRP B 11 -3.554 5.522 3.656 1.00 0.00 N ATOM 150 CA TRP B 11 -4.802 5.732 2.953 1.00 0.00 C ATOM 151 C TRP B 11 -5.927 5.877 3.964 1.00 0.00 C ATOM 152 O TRP B 11 -5.740 5.625 5.158 1.00 0.00 O ATOM 153 CB TRP B 11 -5.071 4.557 2.017 1.00 0.00 C ATOM 154 CG TRP B 11 -6.012 4.862 0.884 1.00 0.00 C ATOM 155 CD1 TRP B 11 -7.377 4.791 0.895 1.00 0.00 C ATOM 156 CD2 TRP B 11 -5.646 5.266 -0.439 1.00 0.00 C ATOM 157 NE1 TRP B 11 -7.878 5.144 -0.330 1.00 0.00 N ATOM 158 CE2 TRP B 11 -6.835 5.436 -1.168 1.00 0.00 C ATOM 159 CE3 TRP B 11 -4.425 5.507 -1.078 1.00 0.00 C ATOM 160 CZ2 TRP B 11 -6.841 5.836 -2.499 1.00 0.00 C ATOM 161 CZ3 TRP B 11 -4.432 5.903 -2.402 1.00 0.00 C ATOM 162 CH2 TRP B 11 -5.633 6.063 -3.101 1.00 0.00 C ATOM 0 H TRP B 11 -3.249 4.549 3.689 1.00 0.00 H new ATOM 0 HA TRP B 11 -4.741 6.642 2.356 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -4.123 4.215 1.602 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -5.480 3.732 2.600 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -7.974 4.499 1.746 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -8.867 5.183 -0.578 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -3.493 5.386 -0.546 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -7.767 5.963 -3.040 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 -3.495 6.092 -2.905 1.00 0.00 H new ATOM 0 HH2 TRP B 11 -5.607 6.372 -4.136 1.00 0.00 H new ATOM 173 N SER B 12 -7.088 6.266 3.491 1.00 0.00 N ATOM 174 CA SER B 12 -8.216 6.515 4.365 1.00 0.00 C ATOM 175 C SER B 12 -9.525 6.186 3.660 1.00 0.00 C ATOM 176 O SER B 12 -9.744 6.589 2.517 1.00 0.00 O ATOM 177 CB SER B 12 -8.210 7.977 4.821 1.00 0.00 C ATOM 178 OG SER B 12 -9.230 8.225 5.777 1.00 0.00 O ATOM 0 H SER B 12 -7.279 6.418 2.501 1.00 0.00 H new ATOM 0 HA SER B 12 -8.128 5.870 5.239 1.00 0.00 H new ATOM 0 HB2 SER B 12 -7.239 8.222 5.251 1.00 0.00 H new ATOM 0 HB3 SER B 12 -8.350 8.629 3.959 1.00 0.00 H new ATOM 0 HG SER B 12 -9.200 9.166 6.051 1.00 0.00 H new ATOM 184 N GLY B 13 -10.378 5.433 4.341 1.00 0.00 N ATOM 185 CA GLY B 13 -11.693 5.137 3.817 1.00 0.00 C ATOM 186 C GLY B 13 -11.662 4.178 2.648 1.00 0.00 C ATOM 187 O GLY B 13 -10.874 3.227 2.629 1.00 0.00 O ATOM 0 H GLY B 13 -10.179 5.020 5.252 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -12.307 4.713 4.611 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -12.171 6.066 3.505 1.00 0.00 H new ATOM 191 N VAL B 14 -12.524 4.426 1.676 1.00 0.00 N ATOM 192 CA VAL B 14 -12.634 3.581 0.508 1.00 0.00 C ATOM 193 C VAL B 14 -11.550 3.929 -0.508 1.00 0.00 C ATOM 194 O VAL B 14 -11.144 5.086 -0.634 1.00 0.00 O ATOM 195 CB VAL B 14 -14.031 3.737 -0.130 1.00 0.00 C ATOM 196 CG1 VAL B 14 -14.163 2.879 -1.373 1.00 0.00 C ATOM 197 CG2 VAL B 14 -15.118 3.387 0.875 1.00 0.00 C ATOM 0 H VAL B 14 -13.165 5.219 1.678 1.00 0.00 H new ATOM 0 HA VAL B 14 -12.500 2.544 0.816 1.00 0.00 H new ATOM 0 HB VAL B 14 -14.151 4.779 -0.425 1.00 0.00 H new ATOM 0 HG11 VAL B 14 -15.157 3.009 -1.801 1.00 0.00 H new ATOM 0 HG12 VAL B 14 -13.411 3.179 -2.103 1.00 0.00 H new ATOM 0 HG13 VAL B 14 -14.016 1.832 -1.109 1.00 0.00 H new ATOM 0 HG21 VAL B 14 -16.096 3.503 0.408 1.00 0.00 H new ATOM 0 HG22 VAL B 14 -14.992 2.355 1.203 1.00 0.00 H new ATOM 0 HG23 VAL B 14 -15.046 4.052 1.735 1.00 0.00 H new ATOM 207 N CYS B 15 -11.066 2.919 -1.209 1.00 0.00 N ATOM 208 CA CYS B 15 -10.040 3.104 -2.221 1.00 0.00 C ATOM 209 C CYS B 15 -10.624 2.928 -3.623 1.00 0.00 C ATOM 210 O CYS B 15 -11.529 2.115 -3.830 1.00 0.00 O ATOM 211 CB CYS B 15 -8.904 2.113 -1.973 1.00 0.00 C ATOM 212 SG CYS B 15 -7.838 1.815 -3.414 1.00 0.00 S ATOM 0 H CYS B 15 -11.371 1.952 -1.094 1.00 0.00 H new ATOM 0 HA CYS B 15 -9.648 4.119 -2.155 1.00 0.00 H new ATOM 0 HB2 CYS B 15 -8.289 2.482 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS B 15 -9.331 1.164 -1.650 1.00 0.00 H new ATOM 217 N GLY B 16 -10.117 3.707 -4.576 1.00 0.00 N ATOM 218 CA GLY B 16 -10.618 3.643 -5.936 1.00 0.00 C ATOM 219 C GLY B 16 -9.551 3.269 -6.945 1.00 0.00 C ATOM 220 O GLY B 16 -9.859 2.786 -8.036 1.00 0.00 O ATOM 0 H GLY B 16 -9.367 4.382 -4.428 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -11.427 2.914 -5.985 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -11.043 4.610 -6.206 1.00 0.00 H new ATOM 224 N ASN B 17 -8.299 3.475 -6.574 1.00 0.00 N ATOM 225 CA ASN B 17 -7.186 3.338 -7.506 1.00 0.00 C ATOM 226 C ASN B 17 -6.159 2.339 -6.994 1.00 0.00 C ATOM 227 O ASN B 17 -5.643 2.488 -5.888 1.00 0.00 O ATOM 228 CB ASN B 17 -6.514 4.696 -7.692 1.00 0.00 C ATOM 229 CG ASN B 17 -7.278 5.632 -8.605 1.00 0.00 C ATOM 230 OD1 ASN B 17 -7.056 5.659 -9.815 1.00 0.00 O ATOM 231 ND2 ASN B 17 -8.177 6.411 -8.032 1.00 0.00 N ATOM 0 H ASN B 17 -8.024 3.740 -5.628 1.00 0.00 H new ATOM 0 HA ASN B 17 -7.578 2.974 -8.456 1.00 0.00 H new ATOM 0 HB2 ASN B 17 -6.395 5.170 -6.717 1.00 0.00 H new ATOM 0 HB3 ASN B 17 -5.513 4.544 -8.097 1.00 0.00 H new ATOM 0 HD21 ASN B 17 -8.718 7.066 -8.596 1.00 0.00 H new ATOM 0 HD22 ASN B 17 -8.331 6.357 -7.025 1.00 0.00 H new ATOM 238 N ASN B 18 -5.848 1.334 -7.806 1.00 0.00 N ATOM 239 CA ASN B 18 -4.884 0.307 -7.415 1.00 0.00 C ATOM 240 C ASN B 18 -3.452 0.817 -7.546 1.00 0.00 C ATOM 241 O ASN B 18 -2.599 0.512 -6.716 1.00 0.00 O ATOM 242 CB ASN B 18 -5.062 -0.979 -8.241 1.00 0.00 C ATOM 243 CG ASN B 18 -4.707 -0.823 -9.714 1.00 0.00 C ATOM 244 OD1 ASN B 18 -4.916 0.231 -10.315 1.00 0.00 O ATOM 245 ND2 ASN B 18 -4.151 -1.872 -10.299 1.00 0.00 N ATOM 0 H ASN B 18 -6.247 1.207 -8.736 1.00 0.00 H new ATOM 0 HA ASN B 18 -5.076 0.071 -6.368 1.00 0.00 H new ATOM 0 HB2 ASN B 18 -4.442 -1.765 -7.810 1.00 0.00 H new ATOM 0 HB3 ASN B 18 -6.097 -1.310 -8.160 1.00 0.00 H new ATOM 0 HD21 ASN B 18 -3.880 -1.824 -11.281 1.00 0.00 H new ATOM 0 HD22 ASN B 18 -3.994 -2.728 -9.768 1.00 0.00 H new ATOM 252 N GLY B 19 -3.197 1.599 -8.582 1.00 0.00 N ATOM 253 CA GLY B 19 -1.869 2.122 -8.807 1.00 0.00 C ATOM 254 C GLY B 19 -1.560 3.311 -7.934 1.00 0.00 C ATOM 255 O GLY B 19 -0.438 3.457 -7.454 1.00 0.00 O ATOM 0 H GLY B 19 -3.891 1.882 -9.274 1.00 0.00 H new ATOM 0 HA2 GLY B 19 -1.136 1.337 -8.619 1.00 0.00 H new ATOM 0 HA3 GLY B 19 -1.767 2.408 -9.854 1.00 0.00 H new ATOM 259 N ALA B 20 -2.551 4.166 -7.730 1.00 0.00 N ATOM 260 CA ALA B 20 -2.408 5.290 -6.810 1.00 0.00 C ATOM 261 C ALA B 20 -2.200 4.759 -5.400 1.00 0.00 C ATOM 262 O ALA B 20 -1.458 5.338 -4.602 1.00 0.00 O ATOM 263 CB ALA B 20 -3.630 6.197 -6.871 1.00 0.00 C ATOM 0 H ALA B 20 -3.461 4.105 -8.186 1.00 0.00 H new ATOM 0 HA ALA B 20 -1.542 5.884 -7.101 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -3.501 7.028 -6.177 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -3.746 6.584 -7.883 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -4.519 5.629 -6.596 1.00 0.00 H new ATOM 269 N CYS B 21 -2.856 3.639 -5.113 1.00 0.00 N ATOM 270 CA CYS B 21 -2.647 2.919 -3.868 1.00 0.00 C ATOM 271 C CYS B 21 -1.234 2.357 -3.825 1.00 0.00 C ATOM 272 O CYS B 21 -0.518 2.535 -2.840 1.00 0.00 O ATOM 273 CB CYS B 21 -3.664 1.784 -3.727 1.00 0.00 C ATOM 274 SG CYS B 21 -3.343 0.668 -2.327 1.00 0.00 S ATOM 0 H CYS B 21 -3.542 3.210 -5.734 1.00 0.00 H new ATOM 0 HA CYS B 21 -2.783 3.613 -3.038 1.00 0.00 H new ATOM 0 HB2 CYS B 21 -4.659 2.214 -3.614 1.00 0.00 H new ATOM 0 HB3 CYS B 21 -3.672 1.201 -4.648 1.00 0.00 H new ATOM 279 N ARG B 22 -0.827 1.706 -4.920 1.00 0.00 N ATOM 280 CA ARG B 22 0.509 1.133 -5.013 1.00 0.00 C ATOM 281 C ARG B 22 1.541 2.206 -4.733 1.00 0.00 C ATOM 282 O ARG B 22 2.381 2.064 -3.851 1.00 0.00 O ATOM 283 CB ARG B 22 0.736 0.542 -6.408 1.00 0.00 C ATOM 284 CG ARG B 22 2.100 -0.107 -6.593 1.00 0.00 C ATOM 285 CD ARG B 22 2.293 -0.604 -8.018 1.00 0.00 C ATOM 286 NE ARG B 22 2.303 0.496 -8.985 1.00 0.00 N ATOM 287 CZ ARG B 22 2.342 0.337 -10.310 1.00 0.00 C ATOM 288 NH1 ARG B 22 2.391 -0.878 -10.843 1.00 0.00 N ATOM 289 NH2 ARG B 22 2.336 1.401 -11.102 1.00 0.00 N ATOM 0 H ARG B 22 -1.405 1.566 -5.748 1.00 0.00 H new ATOM 0 HA ARG B 22 0.607 0.336 -4.276 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.037 -0.200 -6.607 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.618 1.332 -7.149 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.882 0.612 -6.348 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.205 -0.941 -5.899 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.231 -1.155 -8.086 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.494 -1.301 -8.270 1.00 0.00 H new ATOM 0 HE ARG B 22 2.278 1.449 -8.621 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.399 -1.700 -10.239 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.421 -0.990 -11.856 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.302 2.337 -10.698 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.366 1.283 -12.115 1.00 0.00 H new ATOM 303 N ASN B 23 1.407 3.297 -5.464 1.00 0.00 N ATOM 304 CA ASN B 23 2.327 4.421 -5.409 1.00 0.00 C ATOM 305 C ASN B 23 2.485 4.962 -3.994 1.00 0.00 C ATOM 306 O ASN B 23 3.600 5.190 -3.524 1.00 0.00 O ATOM 307 CB ASN B 23 1.787 5.521 -6.322 1.00 0.00 C ATOM 308 CG ASN B 23 2.674 6.741 -6.398 1.00 0.00 C ATOM 309 OD1 ASN B 23 3.893 6.649 -6.302 1.00 0.00 O ATOM 310 ND2 ASN B 23 2.053 7.897 -6.581 1.00 0.00 N ATOM 0 H ASN B 23 0.642 3.431 -6.125 1.00 0.00 H new ATOM 0 HA ASN B 23 3.311 4.085 -5.736 1.00 0.00 H new ATOM 0 HB2 ASN B 23 1.656 5.116 -7.325 1.00 0.00 H new ATOM 0 HB3 ASN B 23 0.801 5.822 -5.969 1.00 0.00 H new ATOM 0 HD21 ASN B 23 2.592 8.760 -6.648 1.00 0.00 H new ATOM 0 HD22 ASN B 23 1.036 7.923 -6.655 1.00 0.00 H new ATOM 317 N GLN B 24 1.362 5.167 -3.323 1.00 0.00 N ATOM 318 CA GLN B 24 1.370 5.705 -1.968 1.00 0.00 C ATOM 319 C GLN B 24 2.096 4.754 -1.029 1.00 0.00 C ATOM 320 O GLN B 24 2.953 5.169 -0.242 1.00 0.00 O ATOM 321 CB GLN B 24 -0.053 5.937 -1.472 1.00 0.00 C ATOM 322 CG GLN B 24 -0.125 6.895 -0.298 1.00 0.00 C ATOM 323 CD GLN B 24 -1.543 7.202 0.123 1.00 0.00 C ATOM 324 OE1 GLN B 24 -2.168 8.138 -0.381 1.00 0.00 O ATOM 325 NE2 GLN B 24 -2.056 6.432 1.062 1.00 0.00 N ATOM 0 H GLN B 24 0.432 4.969 -3.693 1.00 0.00 H new ATOM 0 HA GLN B 24 1.894 6.661 -1.983 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -0.657 6.328 -2.290 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -0.490 4.982 -1.181 1.00 0.00 H new ATOM 0 HG2 GLN B 24 0.415 6.468 0.547 1.00 0.00 H new ATOM 0 HG3 GLN B 24 0.380 7.824 -0.562 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -1.505 5.668 1.453 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -3.004 6.600 1.398 1.00 0.00 H new ATOM 334 N CYS B 25 1.752 3.477 -1.128 1.00 0.00 N ATOM 335 CA CYS B 25 2.422 2.431 -0.359 1.00 0.00 C ATOM 336 C CYS B 25 3.933 2.463 -0.593 1.00 0.00 C ATOM 337 O CYS B 25 4.706 2.281 0.346 1.00 0.00 O ATOM 338 CB CYS B 25 1.870 1.050 -0.730 1.00 0.00 C ATOM 339 SG CYS B 25 0.126 0.771 -0.274 1.00 0.00 S ATOM 0 H CYS B 25 1.008 3.137 -1.737 1.00 0.00 H new ATOM 0 HA CYS B 25 2.228 2.619 0.697 1.00 0.00 H new ATOM 0 HB2 CYS B 25 1.976 0.910 -1.806 1.00 0.00 H new ATOM 0 HB3 CYS B 25 2.483 0.288 -0.247 1.00 0.00 H new ATOM 344 N ILE B 26 4.351 2.704 -1.838 1.00 0.00 N ATOM 345 CA ILE B 26 5.774 2.753 -2.179 1.00 0.00 C ATOM 346 C ILE B 26 6.494 3.814 -1.361 1.00 0.00 C ATOM 347 O ILE B 26 7.353 3.514 -0.531 1.00 0.00 O ATOM 348 CB ILE B 26 6.023 3.105 -3.667 1.00 0.00 C ATOM 349 CG1 ILE B 26 5.134 2.297 -4.610 1.00 0.00 C ATOM 350 CG2 ILE B 26 7.486 2.892 -4.016 1.00 0.00 C ATOM 351 CD1 ILE B 26 5.222 0.806 -4.421 1.00 0.00 C ATOM 0 H ILE B 26 3.724 2.868 -2.626 1.00 0.00 H new ATOM 0 HA ILE B 26 6.153 1.753 -1.966 1.00 0.00 H new ATOM 0 HB ILE B 26 5.765 4.156 -3.800 1.00 0.00 H new ATOM 0 HG12 ILE B 26 4.099 2.608 -4.470 1.00 0.00 H new ATOM 0 HG13 ILE B 26 5.403 2.537 -5.639 1.00 0.00 H new ATOM 0 HG21 ILE B 26 7.650 3.142 -5.064 1.00 0.00 H new ATOM 0 HG22 ILE B 26 8.107 3.532 -3.389 1.00 0.00 H new ATOM 0 HG23 ILE B 26 7.752 1.849 -3.846 1.00 0.00 H new ATOM 0 HD11 ILE B 26 4.560 0.310 -5.130 1.00 0.00 H new ATOM 0 HD12 ILE B 26 6.247 0.478 -4.591 1.00 0.00 H new ATOM 0 HD13 ILE B 26 4.923 0.550 -3.405 1.00 0.00 H new ATOM 363 N ARG B 27 6.125 5.057 -1.616 1.00 0.00 N ATOM 364 CA ARG B 27 6.834 6.200 -1.070 1.00 0.00 C ATOM 365 C ARG B 27 6.606 6.386 0.429 1.00 0.00 C ATOM 366 O ARG B 27 7.550 6.645 1.171 1.00 0.00 O ATOM 367 CB ARG B 27 6.445 7.461 -1.828 1.00 0.00 C ATOM 368 CG ARG B 27 4.956 7.651 -1.912 1.00 0.00 C ATOM 369 CD ARG B 27 4.576 8.809 -2.819 1.00 0.00 C ATOM 370 NE ARG B 27 4.943 8.554 -4.211 1.00 0.00 N ATOM 371 CZ ARG B 27 4.963 9.481 -5.165 1.00 0.00 C ATOM 372 NH1 ARG B 27 4.630 10.735 -4.889 1.00 0.00 N ATOM 373 NH2 ARG B 27 5.305 9.148 -6.401 1.00 0.00 N ATOM 0 H ARG B 27 5.329 5.302 -2.205 1.00 0.00 H new ATOM 0 HA ARG B 27 7.899 6.006 -1.198 1.00 0.00 H new ATOM 0 HB2 ARG B 27 6.891 8.327 -1.338 1.00 0.00 H new ATOM 0 HB3 ARG B 27 6.859 7.417 -2.835 1.00 0.00 H new ATOM 0 HG2 ARG B 27 4.495 6.735 -2.282 1.00 0.00 H new ATOM 0 HG3 ARG B 27 4.557 7.828 -0.913 1.00 0.00 H new ATOM 0 HD2 ARG B 27 3.502 8.985 -2.753 1.00 0.00 H new ATOM 0 HD3 ARG B 27 5.070 9.718 -2.474 1.00 0.00 H new ATOM 0 HE ARG B 27 5.201 7.601 -4.468 1.00 0.00 H new ATOM 0 HH11 ARG B 27 4.357 10.993 -3.941 1.00 0.00 H new ATOM 0 HH12 ARG B 27 4.647 11.441 -5.625 1.00 0.00 H new ATOM 0 HH21 ARG B 27 5.552 8.183 -6.619 1.00 0.00 H new ATOM 0 HH22 ARG B 27 5.321 9.857 -7.134 1.00 0.00 H new ATOM 387 N LEU B 28 5.366 6.240 0.879 1.00 0.00 N ATOM 388 CA LEU B 28 5.031 6.557 2.262 1.00 0.00 C ATOM 389 C LEU B 28 5.233 5.369 3.193 1.00 0.00 C ATOM 390 O LEU B 28 5.759 5.522 4.295 1.00 0.00 O ATOM 391 CB LEU B 28 3.588 7.058 2.371 1.00 0.00 C ATOM 392 CG LEU B 28 3.274 8.338 1.593 1.00 0.00 C ATOM 393 CD1 LEU B 28 1.847 8.788 1.863 1.00 0.00 C ATOM 394 CD2 LEU B 28 4.259 9.440 1.951 1.00 0.00 C ATOM 0 H LEU B 28 4.584 5.908 0.315 1.00 0.00 H new ATOM 0 HA LEU B 28 5.714 7.347 2.575 1.00 0.00 H new ATOM 0 HB2 LEU B 28 2.921 6.269 2.023 1.00 0.00 H new ATOM 0 HB3 LEU B 28 3.359 7.228 3.423 1.00 0.00 H new ATOM 0 HG LEU B 28 3.373 8.125 0.529 1.00 0.00 H new ATOM 0 HD11 LEU B 28 1.641 9.699 1.302 1.00 0.00 H new ATOM 0 HD12 LEU B 28 1.154 8.006 1.553 1.00 0.00 H new ATOM 0 HD13 LEU B 28 1.722 8.982 2.928 1.00 0.00 H new ATOM 0 HD21 LEU B 28 4.018 10.341 1.387 1.00 0.00 H new ATOM 0 HD22 LEU B 28 4.195 9.652 3.018 1.00 0.00 H new ATOM 0 HD23 LEU B 28 5.271 9.118 1.705 1.00 0.00 H new ATOM 406 N GLU B 29 4.822 4.185 2.763 1.00 0.00 N ATOM 407 CA GLU B 29 4.842 3.027 3.648 1.00 0.00 C ATOM 408 C GLU B 29 5.989 2.082 3.335 1.00 0.00 C ATOM 409 O GLU B 29 6.174 1.071 4.012 1.00 0.00 O ATOM 410 CB GLU B 29 3.497 2.307 3.605 1.00 0.00 C ATOM 411 CG GLU B 29 2.392 3.142 4.220 1.00 0.00 C ATOM 412 CD GLU B 29 1.104 2.380 4.445 1.00 0.00 C ATOM 413 OE1 GLU B 29 1.108 1.419 5.245 1.00 0.00 O ATOM 414 OE2 GLU B 29 0.074 2.771 3.863 1.00 0.00 O ATOM 0 H GLU B 29 4.475 4.001 1.822 1.00 0.00 H new ATOM 0 HA GLU B 29 5.011 3.388 4.663 1.00 0.00 H new ATOM 0 HB2 GLU B 29 3.243 2.073 2.571 1.00 0.00 H new ATOM 0 HB3 GLU B 29 3.575 1.359 4.137 1.00 0.00 H new ATOM 0 HG2 GLU B 29 2.739 3.541 5.173 1.00 0.00 H new ATOM 0 HG3 GLU B 29 2.190 3.995 3.572 1.00 0.00 H new ATOM 421 N LYS B 30 6.772 2.447 2.330 1.00 0.00 N ATOM 422 CA LYS B 30 7.978 1.702 1.947 1.00 0.00 C ATOM 423 C LYS B 30 7.627 0.317 1.406 1.00 0.00 C ATOM 424 O LYS B 30 8.440 -0.609 1.462 1.00 0.00 O ATOM 425 CB LYS B 30 8.923 1.561 3.142 1.00 0.00 C ATOM 426 CG LYS B 30 9.270 2.883 3.809 1.00 0.00 C ATOM 427 CD LYS B 30 9.904 2.676 5.178 1.00 0.00 C ATOM 428 CE LYS B 30 8.872 2.363 6.261 1.00 0.00 C ATOM 429 NZ LYS B 30 8.193 1.050 6.061 1.00 0.00 N ATOM 0 H LYS B 30 6.595 3.268 1.752 1.00 0.00 H new ATOM 0 HA LYS B 30 8.475 2.266 1.158 1.00 0.00 H new ATOM 0 HB2 LYS B 30 8.465 0.902 3.880 1.00 0.00 H new ATOM 0 HB3 LYS B 30 9.843 1.079 2.811 1.00 0.00 H new ATOM 0 HG2 LYS B 30 9.955 3.443 3.172 1.00 0.00 H new ATOM 0 HG3 LYS B 30 8.368 3.485 3.914 1.00 0.00 H new ATOM 0 HD2 LYS B 30 10.625 1.860 5.121 1.00 0.00 H new ATOM 0 HD3 LYS B 30 10.458 3.572 5.457 1.00 0.00 H new ATOM 0 HE2 LYS B 30 9.363 2.367 7.234 1.00 0.00 H new ATOM 0 HE3 LYS B 30 8.122 3.154 6.279 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 7.746 0.751 6.951 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 7.466 1.144 5.323 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 8.893 0.338 5.769 1.00 0.00 H new ATOM 443 N ALA B 31 6.422 0.181 0.879 1.00 0.00 N ATOM 444 CA ALA B 31 5.954 -1.094 0.362 1.00 0.00 C ATOM 445 C ALA B 31 6.562 -1.381 -1.002 1.00 0.00 C ATOM 446 O ALA B 31 6.905 -0.464 -1.747 1.00 0.00 O ATOM 447 CB ALA B 31 4.438 -1.096 0.270 1.00 0.00 C ATOM 0 H ALA B 31 5.747 0.942 0.798 1.00 0.00 H new ATOM 0 HA ALA B 31 6.270 -1.879 1.049 1.00 0.00 H new ATOM 0 HB1 ALA B 31 4.098 -2.056 -0.119 1.00 0.00 H new ATOM 0 HB2 ALA B 31 4.013 -0.935 1.261 1.00 0.00 H new ATOM 0 HB3 ALA B 31 4.113 -0.299 -0.398 1.00 0.00 H new ATOM 453 N ARG B 32 6.699 -2.660 -1.315 1.00 0.00 N ATOM 454 CA ARG B 32 7.265 -3.086 -2.585 1.00 0.00 C ATOM 455 C ARG B 32 6.197 -3.056 -3.666 1.00 0.00 C ATOM 456 O ARG B 32 6.469 -2.765 -4.831 1.00 0.00 O ATOM 457 CB ARG B 32 7.830 -4.499 -2.448 1.00 0.00 C ATOM 458 CG ARG B 32 8.861 -4.640 -1.340 1.00 0.00 C ATOM 459 CD ARG B 32 10.113 -3.830 -1.634 1.00 0.00 C ATOM 460 NE ARG B 32 10.809 -4.315 -2.820 1.00 0.00 N ATOM 461 CZ ARG B 32 11.711 -3.610 -3.496 1.00 0.00 C ATOM 462 NH1 ARG B 32 12.026 -2.380 -3.107 1.00 0.00 N ATOM 463 NH2 ARG B 32 12.305 -4.136 -4.559 1.00 0.00 N ATOM 0 H ARG B 32 6.423 -3.427 -0.701 1.00 0.00 H new ATOM 0 HA ARG B 32 8.069 -2.405 -2.865 1.00 0.00 H new ATOM 0 HB2 ARG B 32 7.010 -5.192 -2.260 1.00 0.00 H new ATOM 0 HB3 ARG B 32 8.284 -4.793 -3.394 1.00 0.00 H new ATOM 0 HG2 ARG B 32 8.428 -4.311 -0.395 1.00 0.00 H new ATOM 0 HG3 ARG B 32 9.126 -5.690 -1.221 1.00 0.00 H new ATOM 0 HD2 ARG B 32 9.843 -2.783 -1.774 1.00 0.00 H new ATOM 0 HD3 ARG B 32 10.784 -3.874 -0.776 1.00 0.00 H new ATOM 0 HE ARG B 32 10.590 -5.254 -3.152 1.00 0.00 H new ATOM 0 HH11 ARG B 32 11.576 -1.973 -2.287 1.00 0.00 H new ATOM 0 HH12 ARG B 32 12.718 -1.842 -3.628 1.00 0.00 H new ATOM 0 HH21 ARG B 32 12.070 -5.082 -4.859 1.00 0.00 H new ATOM 0 HH22 ARG B 32 12.997 -3.594 -5.077 1.00 0.00 H new ATOM 477 N HIS B 33 4.974 -3.351 -3.257 1.00 0.00 N ATOM 478 CA HIS B 33 3.837 -3.362 -4.157 1.00 0.00 C ATOM 479 C HIS B 33 2.589 -2.938 -3.393 1.00 0.00 C ATOM 480 O HIS B 33 2.575 -2.971 -2.167 1.00 0.00 O ATOM 481 CB HIS B 33 3.665 -4.766 -4.767 1.00 0.00 C ATOM 482 CG HIS B 33 2.521 -4.888 -5.731 1.00 0.00 C ATOM 483 ND1 HIS B 33 2.525 -4.311 -6.981 1.00 0.00 N ATOM 484 CD2 HIS B 33 1.323 -5.508 -5.611 1.00 0.00 C ATOM 485 CE1 HIS B 33 1.379 -4.566 -7.583 1.00 0.00 C ATOM 486 NE2 HIS B 33 0.631 -5.293 -6.776 1.00 0.00 N ATOM 0 H HIS B 33 4.744 -3.589 -2.292 1.00 0.00 H new ATOM 0 HA HIS B 33 4.002 -2.659 -4.973 1.00 0.00 H new ATOM 0 HB2 HIS B 33 4.587 -5.041 -5.279 1.00 0.00 H new ATOM 0 HB3 HIS B 33 3.522 -5.484 -3.960 1.00 0.00 H new ATOM 0 HD2 HIS B 33 0.976 -6.069 -4.756 1.00 0.00 H new ATOM 0 HE1 HIS B 33 1.100 -4.234 -8.572 1.00 0.00 H new ATOM 0 HE2 HIS B 33 -0.306 -5.638 -6.983 1.00 0.00 H new ATOM 495 N GLY B 34 1.567 -2.513 -4.111 1.00 0.00 N ATOM 496 CA GLY B 34 0.307 -2.163 -3.491 1.00 0.00 C ATOM 497 C GLY B 34 -0.832 -2.363 -4.458 1.00 0.00 C ATOM 498 O GLY B 34 -0.633 -2.272 -5.670 1.00 0.00 O ATOM 0 H GLY B 34 1.586 -2.402 -5.125 1.00 0.00 H new ATOM 0 HA2 GLY B 34 0.150 -2.775 -2.603 1.00 0.00 H new ATOM 0 HA3 GLY B 34 0.334 -1.124 -3.161 1.00 0.00 H new ATOM 502 N SER B 35 -2.010 -2.656 -3.944 1.00 0.00 N ATOM 503 CA SER B 35 -3.164 -2.898 -4.788 1.00 0.00 C ATOM 504 C SER B 35 -4.435 -2.494 -4.062 1.00 0.00 C ATOM 505 O SER B 35 -4.497 -2.523 -2.833 1.00 0.00 O ATOM 506 CB SER B 35 -3.227 -4.376 -5.181 1.00 0.00 C ATOM 507 OG SER B 35 -4.202 -4.610 -6.182 1.00 0.00 O ATOM 0 H SER B 35 -2.194 -2.732 -2.944 1.00 0.00 H new ATOM 0 HA SER B 35 -3.071 -2.298 -5.693 1.00 0.00 H new ATOM 0 HB2 SER B 35 -2.250 -4.699 -5.542 1.00 0.00 H new ATOM 0 HB3 SER B 35 -3.457 -4.977 -4.301 1.00 0.00 H new ATOM 0 HG SER B 35 -4.214 -5.563 -6.410 1.00 0.00 H new ATOM 513 N CYS B 36 -5.445 -2.125 -4.822 1.00 0.00 N ATOM 514 CA CYS B 36 -6.713 -1.709 -4.251 1.00 0.00 C ATOM 515 C CYS B 36 -7.625 -2.919 -4.131 1.00 0.00 C ATOM 516 O CYS B 36 -8.660 -3.019 -4.792 1.00 0.00 O ATOM 517 CB CYS B 36 -7.348 -0.623 -5.113 1.00 0.00 C ATOM 518 SG CYS B 36 -8.737 0.241 -4.325 1.00 0.00 S ATOM 0 H CYS B 36 -5.414 -2.104 -5.841 1.00 0.00 H new ATOM 0 HA CYS B 36 -6.552 -1.291 -3.258 1.00 0.00 H new ATOM 0 HB2 CYS B 36 -6.584 0.108 -5.377 1.00 0.00 H new ATOM 0 HB3 CYS B 36 -7.695 -1.071 -6.044 1.00 0.00 H new ATOM 523 N ASN B 37 -7.217 -3.831 -3.268 1.00 0.00 N ATOM 524 CA ASN B 37 -7.857 -5.127 -3.130 1.00 0.00 C ATOM 525 C ASN B 37 -9.181 -5.017 -2.399 1.00 0.00 C ATOM 526 O ASN B 37 -9.418 -4.082 -1.637 1.00 0.00 O ATOM 527 CB ASN B 37 -6.898 -6.082 -2.416 1.00 0.00 C ATOM 528 CG ASN B 37 -7.556 -7.040 -1.456 1.00 0.00 C ATOM 529 OD1 ASN B 37 -7.884 -8.174 -1.804 1.00 0.00 O ATOM 530 ND2 ASN B 37 -7.781 -6.571 -0.250 1.00 0.00 N ATOM 0 H ASN B 37 -6.427 -3.693 -2.638 1.00 0.00 H new ATOM 0 HA ASN B 37 -8.082 -5.523 -4.120 1.00 0.00 H new ATOM 0 HB2 ASN B 37 -6.355 -6.657 -3.166 1.00 0.00 H new ATOM 0 HB3 ASN B 37 -6.160 -5.493 -1.871 1.00 0.00 H new ATOM 0 HD21 ASN B 37 -8.247 -7.154 0.445 1.00 0.00 H new ATOM 0 HD22 ASN B 37 -7.490 -5.624 -0.009 1.00 0.00 H new ATOM 537 N TYR B 38 -10.031 -5.991 -2.628 1.00 0.00 N ATOM 538 CA TYR B 38 -11.375 -5.966 -2.084 1.00 0.00 C ATOM 539 C TYR B 38 -11.426 -6.590 -0.695 1.00 0.00 C ATOM 540 O TYR B 38 -11.634 -7.793 -0.547 1.00 0.00 O ATOM 541 CB TYR B 38 -12.347 -6.685 -3.015 1.00 0.00 C ATOM 542 CG TYR B 38 -13.788 -6.544 -2.590 1.00 0.00 C ATOM 543 CD1 TYR B 38 -14.441 -5.329 -2.710 1.00 0.00 C ATOM 544 CD2 TYR B 38 -14.489 -7.618 -2.057 1.00 0.00 C ATOM 545 CE1 TYR B 38 -15.755 -5.185 -2.320 1.00 0.00 C ATOM 546 CE2 TYR B 38 -15.805 -7.483 -1.664 1.00 0.00 C ATOM 547 CZ TYR B 38 -16.434 -6.264 -1.797 1.00 0.00 C ATOM 548 OH TYR B 38 -17.746 -6.123 -1.407 1.00 0.00 O ATOM 0 H TYR B 38 -9.817 -6.815 -3.189 1.00 0.00 H new ATOM 0 HA TYR B 38 -11.673 -4.921 -1.998 1.00 0.00 H new ATOM 0 HB2 TYR B 38 -12.232 -6.291 -4.025 1.00 0.00 H new ATOM 0 HB3 TYR B 38 -12.088 -7.743 -3.054 1.00 0.00 H new ATOM 0 HD1 TYR B 38 -13.912 -4.480 -3.116 1.00 0.00 H new ATOM 0 HD2 TYR B 38 -13.997 -8.573 -1.948 1.00 0.00 H new ATOM 0 HE1 TYR B 38 -16.250 -4.231 -2.424 1.00 0.00 H new ATOM 0 HE2 TYR B 38 -16.339 -8.328 -1.255 1.00 0.00 H new ATOM 0 HH TYR B 38 -17.935 -6.738 -0.667 1.00 0.00 H new ATOM 558 N VAL B 39 -11.210 -5.766 0.316 1.00 0.00 N ATOM 559 CA VAL B 39 -11.472 -6.163 1.690 1.00 0.00 C ATOM 560 C VAL B 39 -12.938 -5.902 2.004 1.00 0.00 C ATOM 561 O VAL B 39 -13.314 -4.770 2.321 1.00 0.00 O ATOM 562 CB VAL B 39 -10.590 -5.399 2.704 1.00 0.00 C ATOM 563 CG1 VAL B 39 -10.917 -5.820 4.130 1.00 0.00 C ATOM 564 CG2 VAL B 39 -9.116 -5.620 2.416 1.00 0.00 C ATOM 0 H VAL B 39 -10.853 -4.816 0.212 1.00 0.00 H new ATOM 0 HA VAL B 39 -11.232 -7.222 1.783 1.00 0.00 H new ATOM 0 HB VAL B 39 -10.805 -4.336 2.598 1.00 0.00 H new ATOM 0 HG11 VAL B 39 -10.284 -5.269 4.826 1.00 0.00 H new ATOM 0 HG12 VAL B 39 -11.964 -5.603 4.342 1.00 0.00 H new ATOM 0 HG13 VAL B 39 -10.737 -6.889 4.244 1.00 0.00 H new ATOM 0 HG21 VAL B 39 -8.517 -5.072 3.143 1.00 0.00 H new ATOM 0 HG22 VAL B 39 -8.887 -6.683 2.485 1.00 0.00 H new ATOM 0 HG23 VAL B 39 -8.884 -5.263 1.412 1.00 0.00 H new ATOM 574 N PHE B 40 -13.754 -6.949 1.887 1.00 0.00 N ATOM 575 CA PHE B 40 -15.204 -6.857 2.066 1.00 0.00 C ATOM 576 C PHE B 40 -15.564 -5.933 3.230 1.00 0.00 C ATOM 577 O PHE B 40 -14.963 -6.016 4.300 1.00 0.00 O ATOM 578 CB PHE B 40 -15.781 -8.256 2.305 1.00 0.00 C ATOM 579 CG PHE B 40 -17.279 -8.299 2.442 1.00 0.00 C ATOM 580 CD1 PHE B 40 -18.086 -8.440 1.324 1.00 0.00 C ATOM 581 CD2 PHE B 40 -17.878 -8.202 3.689 1.00 0.00 C ATOM 582 CE1 PHE B 40 -19.461 -8.483 1.447 1.00 0.00 C ATOM 583 CE2 PHE B 40 -19.252 -8.242 3.816 1.00 0.00 C ATOM 584 CZ PHE B 40 -20.045 -8.383 2.695 1.00 0.00 C ATOM 0 H PHE B 40 -13.427 -7.889 1.664 1.00 0.00 H new ATOM 0 HA PHE B 40 -15.636 -6.433 1.159 1.00 0.00 H new ATOM 0 HB2 PHE B 40 -15.486 -8.903 1.479 1.00 0.00 H new ATOM 0 HB3 PHE B 40 -15.334 -8.670 3.209 1.00 0.00 H new ATOM 0 HD1 PHE B 40 -17.635 -8.517 0.346 1.00 0.00 H new ATOM 0 HD2 PHE B 40 -17.263 -8.094 4.570 1.00 0.00 H new ATOM 0 HE1 PHE B 40 -20.079 -8.595 0.568 1.00 0.00 H new ATOM 0 HE2 PHE B 40 -19.707 -8.163 4.792 1.00 0.00 H new ATOM 0 HZ PHE B 40 -21.120 -8.415 2.793 1.00 0.00 H new ATOM 594 N PRO B 41 -16.559 -5.052 3.043 1.00 0.00 N ATOM 595 CA PRO B 41 -17.355 -4.970 1.826 1.00 0.00 C ATOM 596 C PRO B 41 -16.928 -3.846 0.874 1.00 0.00 C ATOM 597 O PRO B 41 -17.757 -3.321 0.127 1.00 0.00 O ATOM 598 CB PRO B 41 -18.727 -4.658 2.408 1.00 0.00 C ATOM 599 CG PRO B 41 -18.440 -3.762 3.575 1.00 0.00 C ATOM 600 CD PRO B 41 -17.030 -4.075 4.035 1.00 0.00 C ATOM 0 HA PRO B 41 -17.277 -5.870 1.216 1.00 0.00 H new ATOM 0 HB2 PRO B 41 -19.367 -4.165 1.676 1.00 0.00 H new ATOM 0 HB3 PRO B 41 -19.242 -5.566 2.721 1.00 0.00 H new ATOM 0 HG2 PRO B 41 -18.529 -2.714 3.288 1.00 0.00 H new ATOM 0 HG3 PRO B 41 -19.156 -3.934 4.379 1.00 0.00 H new ATOM 0 HD2 PRO B 41 -16.404 -3.183 4.049 1.00 0.00 H new ATOM 0 HD3 PRO B 41 -17.018 -4.488 5.043 1.00 0.00 H new ATOM 608 N ALA B 42 -15.657 -3.466 0.890 1.00 0.00 N ATOM 609 CA ALA B 42 -15.201 -2.354 0.061 1.00 0.00 C ATOM 610 C ALA B 42 -13.790 -2.579 -0.468 1.00 0.00 C ATOM 611 O ALA B 42 -13.061 -3.439 0.016 1.00 0.00 O ATOM 612 CB ALA B 42 -15.258 -1.058 0.854 1.00 0.00 C ATOM 0 H ALA B 42 -14.931 -3.903 1.458 1.00 0.00 H new ATOM 0 HA ALA B 42 -15.868 -2.288 -0.798 1.00 0.00 H new ATOM 0 HB1 ALA B 42 -14.916 -0.233 0.228 1.00 0.00 H new ATOM 0 HB2 ALA B 42 -16.284 -0.871 1.172 1.00 0.00 H new ATOM 0 HB3 ALA B 42 -14.615 -1.139 1.730 1.00 0.00 H new ATOM 618 N HIS B 43 -13.417 -1.813 -1.486 1.00 0.00 N ATOM 619 CA HIS B 43 -12.053 -1.837 -1.992 1.00 0.00 C ATOM 620 C HIS B 43 -11.145 -1.049 -1.067 1.00 0.00 C ATOM 621 O HIS B 43 -11.417 0.111 -0.747 1.00 0.00 O ATOM 622 CB HIS B 43 -11.967 -1.275 -3.411 1.00 0.00 C ATOM 623 CG HIS B 43 -12.302 -2.273 -4.476 1.00 0.00 C ATOM 624 ND1 HIS B 43 -11.347 -3.015 -5.141 1.00 0.00 N ATOM 625 CD2 HIS B 43 -13.494 -2.656 -4.989 1.00 0.00 C ATOM 626 CE1 HIS B 43 -11.937 -3.808 -6.013 1.00 0.00 C ATOM 627 NE2 HIS B 43 -13.238 -3.612 -5.941 1.00 0.00 N ATOM 0 H HIS B 43 -14.039 -1.170 -1.975 1.00 0.00 H new ATOM 0 HA HIS B 43 -11.728 -2.877 -2.026 1.00 0.00 H new ATOM 0 HB2 HIS B 43 -12.643 -0.425 -3.497 1.00 0.00 H new ATOM 0 HB3 HIS B 43 -10.959 -0.899 -3.583 1.00 0.00 H new ATOM 0 HD1 HIS B 43 -10.341 -2.958 -4.982 1.00 0.00 H new ATOM 0 HD2 HIS B 43 -14.465 -2.280 -4.703 1.00 0.00 H new ATOM 0 HE1 HIS B 43 -11.438 -4.501 -6.674 1.00 0.00 H new ATOM 636 N LYS B 44 -10.071 -1.685 -0.643 1.00 0.00 N ATOM 637 CA LYS B 44 -9.159 -1.092 0.310 1.00 0.00 C ATOM 638 C LYS B 44 -7.762 -1.046 -0.259 1.00 0.00 C ATOM 639 O LYS B 44 -7.355 -1.929 -1.014 1.00 0.00 O ATOM 640 CB LYS B 44 -9.158 -1.886 1.615 1.00 0.00 C ATOM 641 CG LYS B 44 -10.372 -1.621 2.481 1.00 0.00 C ATOM 642 CD LYS B 44 -10.302 -0.246 3.117 1.00 0.00 C ATOM 643 CE LYS B 44 -11.517 0.031 3.981 1.00 0.00 C ATOM 644 NZ LYS B 44 -11.442 1.371 4.615 1.00 0.00 N ATOM 0 H LYS B 44 -9.808 -2.622 -0.948 1.00 0.00 H new ATOM 0 HA LYS B 44 -9.493 -0.075 0.515 1.00 0.00 H new ATOM 0 HB2 LYS B 44 -9.111 -2.950 1.384 1.00 0.00 H new ATOM 0 HB3 LYS B 44 -8.258 -1.642 2.179 1.00 0.00 H new ATOM 0 HG2 LYS B 44 -11.277 -1.700 1.878 1.00 0.00 H new ATOM 0 HG3 LYS B 44 -10.440 -2.381 3.259 1.00 0.00 H new ATOM 0 HD2 LYS B 44 -9.399 -0.170 3.723 1.00 0.00 H new ATOM 0 HD3 LYS B 44 -10.228 0.513 2.338 1.00 0.00 H new ATOM 0 HE2 LYS B 44 -12.419 -0.035 3.373 1.00 0.00 H new ATOM 0 HE3 LYS B 44 -11.597 -0.734 4.754 1.00 0.00 H new ATOM 0 HZ1 LYS B 44 -12.391 1.663 4.923 1.00 0.00 H new ATOM 0 HZ2 LYS B 44 -10.808 1.330 5.438 1.00 0.00 H new ATOM 0 HZ3 LYS B 44 -11.074 2.060 3.928 1.00 0.00 H new ATOM 658 N CYS B 45 -7.042 -0.010 0.099 1.00 0.00 N ATOM 659 CA CYS B 45 -5.665 0.132 -0.320 1.00 0.00 C ATOM 660 C CYS B 45 -4.807 -0.846 0.467 1.00 0.00 C ATOM 661 O CYS B 45 -4.583 -0.669 1.666 1.00 0.00 O ATOM 662 CB CYS B 45 -5.182 1.564 -0.101 1.00 0.00 C ATOM 663 SG CYS B 45 -3.497 1.882 -0.710 1.00 0.00 S ATOM 0 H CYS B 45 -7.388 0.752 0.683 1.00 0.00 H new ATOM 0 HA CYS B 45 -5.585 -0.088 -1.385 1.00 0.00 H new ATOM 0 HB2 CYS B 45 -5.871 2.248 -0.597 1.00 0.00 H new ATOM 0 HB3 CYS B 45 -5.220 1.790 0.965 1.00 0.00 H new ATOM 668 N ILE B 46 -4.367 -1.899 -0.194 1.00 0.00 N ATOM 669 CA ILE B 46 -3.601 -2.931 0.465 1.00 0.00 C ATOM 670 C ILE B 46 -2.152 -2.910 -0.008 1.00 0.00 C ATOM 671 O ILE B 46 -1.852 -3.232 -1.161 1.00 0.00 O ATOM 672 CB ILE B 46 -4.225 -4.334 0.249 1.00 0.00 C ATOM 673 CG1 ILE B 46 -5.621 -4.407 0.868 1.00 0.00 C ATOM 674 CG2 ILE B 46 -3.339 -5.414 0.836 1.00 0.00 C ATOM 675 CD1 ILE B 46 -5.681 -3.983 2.317 1.00 0.00 C ATOM 0 H ILE B 46 -4.529 -2.060 -1.188 1.00 0.00 H new ATOM 0 HA ILE B 46 -3.622 -2.723 1.535 1.00 0.00 H new ATOM 0 HB ILE B 46 -4.310 -4.500 -0.825 1.00 0.00 H new ATOM 0 HG12 ILE B 46 -6.296 -3.777 0.289 1.00 0.00 H new ATOM 0 HG13 ILE B 46 -5.990 -5.429 0.785 1.00 0.00 H new ATOM 0 HG21 ILE B 46 -3.797 -6.389 0.672 1.00 0.00 H new ATOM 0 HG22 ILE B 46 -2.362 -5.386 0.353 1.00 0.00 H new ATOM 0 HG23 ILE B 46 -3.219 -5.244 1.906 1.00 0.00 H new ATOM 0 HD11 ILE B 46 -6.706 -4.065 2.678 1.00 0.00 H new ATOM 0 HD12 ILE B 46 -5.034 -4.628 2.912 1.00 0.00 H new ATOM 0 HD13 ILE B 46 -5.346 -2.950 2.408 1.00 0.00 H new ATOM 687 N CYS B 47 -1.266 -2.501 0.889 1.00 0.00 N ATOM 688 CA CYS B 47 0.161 -2.488 0.617 1.00 0.00 C ATOM 689 C CYS B 47 0.717 -3.896 0.767 1.00 0.00 C ATOM 690 O CYS B 47 0.212 -4.685 1.555 1.00 0.00 O ATOM 691 CB CYS B 47 0.886 -1.546 1.586 1.00 0.00 C ATOM 692 SG CYS B 47 0.204 0.147 1.660 1.00 0.00 S ATOM 0 H CYS B 47 -1.516 -2.171 1.821 1.00 0.00 H new ATOM 0 HA CYS B 47 0.321 -2.133 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS B 47 0.854 -1.980 2.585 1.00 0.00 H new ATOM 0 HB3 CYS B 47 1.936 -1.488 1.298 1.00 0.00 H new ATOM 697 N TYR B 48 1.735 -4.221 0.001 1.00 0.00 N ATOM 698 CA TYR B 48 2.350 -5.531 0.086 1.00 0.00 C ATOM 699 C TYR B 48 3.763 -5.446 0.634 1.00 0.00 C ATOM 700 O TYR B 48 4.616 -4.732 0.093 1.00 0.00 O ATOM 701 CB TYR B 48 2.367 -6.196 -1.281 1.00 0.00 C ATOM 702 CG TYR B 48 1.005 -6.614 -1.767 1.00 0.00 C ATOM 703 CD1 TYR B 48 0.152 -5.701 -2.363 1.00 0.00 C ATOM 704 CD2 TYR B 48 0.579 -7.926 -1.645 1.00 0.00 C ATOM 705 CE1 TYR B 48 -1.090 -6.080 -2.820 1.00 0.00 C ATOM 706 CE2 TYR B 48 -0.657 -8.318 -2.104 1.00 0.00 C ATOM 707 CZ TYR B 48 -1.492 -7.391 -2.690 1.00 0.00 C ATOM 708 OH TYR B 48 -2.728 -7.778 -3.158 1.00 0.00 O ATOM 0 H TYR B 48 2.156 -3.598 -0.688 1.00 0.00 H new ATOM 0 HA TYR B 48 1.754 -6.132 0.773 1.00 0.00 H new ATOM 0 HB2 TYR B 48 2.806 -5.509 -2.004 1.00 0.00 H new ATOM 0 HB3 TYR B 48 3.014 -7.073 -1.241 1.00 0.00 H new ATOM 0 HD1 TYR B 48 0.466 -4.673 -2.471 1.00 0.00 H new ATOM 0 HD2 TYR B 48 1.228 -8.654 -1.182 1.00 0.00 H new ATOM 0 HE1 TYR B 48 -1.745 -5.354 -3.278 1.00 0.00 H new ATOM 0 HE2 TYR B 48 -0.972 -9.347 -2.006 1.00 0.00 H new ATOM 0 HH TYR B 48 -2.857 -8.735 -2.990 1.00 0.00 H new ATOM 718 N PHE B 49 4.000 -6.179 1.707 1.00 0.00 N ATOM 719 CA PHE B 49 5.315 -6.258 2.315 1.00 0.00 C ATOM 720 C PHE B 49 5.770 -7.707 2.330 1.00 0.00 C ATOM 721 O PHE B 49 4.994 -8.601 2.664 1.00 0.00 O ATOM 722 CB PHE B 49 5.282 -5.695 3.739 1.00 0.00 C ATOM 723 CG PHE B 49 4.884 -4.247 3.801 1.00 0.00 C ATOM 724 CD1 PHE B 49 5.828 -3.248 3.645 1.00 0.00 C ATOM 725 CD2 PHE B 49 3.563 -3.886 4.008 1.00 0.00 C ATOM 726 CE1 PHE B 49 5.461 -1.919 3.694 1.00 0.00 C ATOM 727 CE2 PHE B 49 3.190 -2.561 4.058 1.00 0.00 C ATOM 728 CZ PHE B 49 4.138 -1.576 3.901 1.00 0.00 C ATOM 0 H PHE B 49 3.288 -6.735 2.180 1.00 0.00 H new ATOM 0 HA PHE B 49 6.018 -5.663 1.732 1.00 0.00 H new ATOM 0 HB2 PHE B 49 4.585 -6.281 4.337 1.00 0.00 H new ATOM 0 HB3 PHE B 49 6.267 -5.813 4.191 1.00 0.00 H new ATOM 0 HD1 PHE B 49 6.863 -3.511 3.483 1.00 0.00 H new ATOM 0 HD2 PHE B 49 2.814 -4.655 4.132 1.00 0.00 H new ATOM 0 HE1 PHE B 49 6.207 -1.147 3.571 1.00 0.00 H new ATOM 0 HE2 PHE B 49 2.156 -2.296 4.220 1.00 0.00 H new ATOM 0 HZ PHE B 49 3.849 -0.536 3.939 1.00 0.00 H new ATOM 738 N PRO B 50 7.029 -7.957 1.947 1.00 0.00 N ATOM 739 CA PRO B 50 7.579 -9.313 1.859 1.00 0.00 C ATOM 740 C PRO B 50 7.363 -10.115 3.134 1.00 0.00 C ATOM 741 O PRO B 50 7.716 -9.667 4.225 1.00 0.00 O ATOM 742 CB PRO B 50 9.072 -9.080 1.628 1.00 0.00 C ATOM 743 CG PRO B 50 9.159 -7.732 1.007 1.00 0.00 C ATOM 744 CD PRO B 50 8.021 -6.933 1.578 1.00 0.00 C ATOM 0 HA PRO B 50 7.095 -9.892 1.073 1.00 0.00 H new ATOM 0 HB2 PRO B 50 9.627 -9.120 2.565 1.00 0.00 H new ATOM 0 HB3 PRO B 50 9.494 -9.844 0.975 1.00 0.00 H new ATOM 0 HG2 PRO B 50 10.116 -7.261 1.231 1.00 0.00 H new ATOM 0 HG3 PRO B 50 9.082 -7.798 -0.078 1.00 0.00 H new ATOM 0 HD2 PRO B 50 8.335 -6.349 2.443 1.00 0.00 H new ATOM 0 HD3 PRO B 50 7.619 -6.230 0.848 1.00 0.00 H new ATOM 752 N CYS B 51 6.748 -11.282 2.988 1.00 0.00 N ATOM 753 CA CYS B 51 6.530 -12.187 4.111 1.00 0.00 C ATOM 754 C CYS B 51 7.857 -12.580 4.755 1.00 0.00 C ATOM 755 O CYS B 51 8.174 -12.060 5.846 1.00 0.00 O ATOM 756 CB CYS B 51 5.796 -13.443 3.644 1.00 0.00 C ATOM 757 SG CYS B 51 4.197 -13.118 2.838 1.00 0.00 S ATOM 758 OXT CYS B 51 8.592 -13.393 4.152 1.00 0.00 O ATOM 0 H CYS B 51 6.389 -11.626 2.097 1.00 0.00 H new ATOM 0 HA CYS B 51 5.921 -11.668 4.851 1.00 0.00 H new ATOM 0 HB2 CYS B 51 6.436 -13.987 2.949 1.00 0.00 H new ATOM 0 HB3 CYS B 51 5.631 -14.094 4.502 1.00 0.00 H new