USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 378 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: A 17 LYS NZ :NH3+ 172:sc= 0.93 (180deg=-0.298) USER MOD Set 1.2: A 21 SER OG : rot -114:sc= -2.48! USER MOD Set 1.3: B 5 TYR OH : rot 180:sc= 0.7 USER MOD Set 2.1: A 8 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 12 LYS NZ :NH3+ -171:sc= -0.559 (180deg=-0.798) USER MOD Single : A 1 ASP N :NH3+ -138:sc= -0.0369 (180deg=-2.34!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 76:sc= 0.518 USER MOD Single : A 18 SER OG : rot 106:sc= 1.38 USER MOD Single : A 22 SER OG : rot -34:sc= 0.48 USER MOD Single : B 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 THR OG1 : rot -80:sc= 0.444 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 5.836 -11.378 8.219 1.00 0.00 N ATOM 2 CA ARG B 1 5.435 -10.471 7.115 1.00 0.00 C ATOM 3 C ARG B 1 6.558 -10.362 6.096 1.00 0.00 C ATOM 4 O ARG B 1 7.708 -10.156 6.464 1.00 0.00 O ATOM 5 CB ARG B 1 5.110 -9.092 7.711 1.00 0.00 C ATOM 6 CG ARG B 1 4.973 -7.971 6.683 1.00 0.00 C ATOM 7 CD ARG B 1 3.763 -8.155 5.772 1.00 0.00 C ATOM 8 NE ARG B 1 2.490 -8.065 6.496 1.00 0.00 N ATOM 9 CZ ARG B 1 2.035 -6.955 7.094 1.00 0.00 C ATOM 10 NH1 ARG B 1 2.720 -5.821 7.044 1.00 0.00 N ATOM 11 NH2 ARG B 1 0.875 -6.973 7.735 1.00 0.00 N ATOM 0 H1 ARG B 1 5.062 -11.446 8.911 1.00 0.00 H new ATOM 0 H2 ARG B 1 6.042 -12.322 7.835 1.00 0.00 H new ATOM 0 H3 ARG B 1 6.686 -11.002 8.686 1.00 0.00 H new ATOM 0 HA ARG B 1 4.556 -10.865 6.606 1.00 0.00 H new ATOM 0 HB2 ARG B 1 4.181 -9.165 8.276 1.00 0.00 H new ATOM 0 HB3 ARG B 1 5.893 -8.823 8.420 1.00 0.00 H new ATOM 0 HG2 ARG B 1 4.891 -7.016 7.201 1.00 0.00 H new ATOM 0 HG3 ARG B 1 5.877 -7.927 6.076 1.00 0.00 H new ATOM 0 HD2 ARG B 1 3.785 -7.398 4.988 1.00 0.00 H new ATOM 0 HD3 ARG B 1 3.828 -9.125 5.280 1.00 0.00 H new ATOM 0 HE ARG B 1 1.912 -8.904 6.548 1.00 0.00 H new ATOM 0 HH11 ARG B 1 3.609 -5.784 6.545 1.00 0.00 H new ATOM 0 HH12 ARG B 1 2.358 -4.986 7.505 1.00 0.00 H new ATOM 0 HH21 ARG B 1 0.327 -7.832 7.774 1.00 0.00 H new ATOM 0 HH22 ARG B 1 0.530 -6.127 8.190 1.00 0.00 H new ATOM 27 N ALA B 2 6.213 -10.497 4.823 1.00 0.00 N ATOM 28 CA ALA B 2 7.191 -10.398 3.755 1.00 0.00 C ATOM 29 C ALA B 2 6.930 -9.136 2.944 1.00 0.00 C ATOM 30 O ALA B 2 6.377 -8.165 3.466 1.00 0.00 O ATOM 31 CB ALA B 2 7.135 -11.637 2.870 1.00 0.00 C ATOM 0 H ALA B 2 5.260 -10.676 4.507 1.00 0.00 H new ATOM 0 HA ALA B 2 8.191 -10.338 4.183 1.00 0.00 H new ATOM 0 HB1 ALA B 2 7.874 -11.549 2.073 1.00 0.00 H new ATOM 0 HB2 ALA B 2 7.351 -12.522 3.469 1.00 0.00 H new ATOM 0 HB3 ALA B 2 6.140 -11.728 2.434 1.00 0.00 H new ATOM 37 N ALA B 3 7.306 -9.158 1.678 1.00 0.00 N ATOM 38 CA ALA B 3 7.095 -8.019 0.800 1.00 0.00 C ATOM 39 C ALA B 3 5.620 -7.889 0.432 1.00 0.00 C ATOM 40 O ALA B 3 5.010 -8.840 -0.061 1.00 0.00 O ATOM 41 CB ALA B 3 7.947 -8.150 -0.453 1.00 0.00 C ATOM 0 H ALA B 3 7.761 -9.955 1.233 1.00 0.00 H new ATOM 0 HA ALA B 3 7.396 -7.116 1.331 1.00 0.00 H new ATOM 0 HB1 ALA B 3 7.777 -7.289 -1.100 1.00 0.00 H new ATOM 0 HB2 ALA B 3 9.000 -8.193 -0.174 1.00 0.00 H new ATOM 0 HB3 ALA B 3 7.675 -9.062 -0.984 1.00 0.00 H new ATOM 47 N PRO B 4 5.026 -6.709 0.669 1.00 0.00 N ATOM 48 CA PRO B 4 3.614 -6.448 0.363 1.00 0.00 C ATOM 49 C PRO B 4 3.375 -6.245 -1.133 1.00 0.00 C ATOM 50 O PRO B 4 2.813 -5.237 -1.557 1.00 0.00 O ATOM 51 CB PRO B 4 3.327 -5.162 1.137 1.00 0.00 C ATOM 52 CG PRO B 4 4.637 -4.458 1.204 1.00 0.00 C ATOM 53 CD PRO B 4 5.690 -5.533 1.261 1.00 0.00 C ATOM 0 HA PRO B 4 2.968 -7.281 0.639 1.00 0.00 H new ATOM 0 HB2 PRO B 4 2.577 -4.555 0.631 1.00 0.00 H new ATOM 0 HB3 PRO B 4 2.942 -5.378 2.134 1.00 0.00 H new ATOM 0 HG2 PRO B 4 4.780 -3.819 0.333 1.00 0.00 H new ATOM 0 HG3 PRO B 4 4.689 -3.815 2.083 1.00 0.00 H new ATOM 0 HD2 PRO B 4 6.580 -5.251 0.699 1.00 0.00 H new ATOM 0 HD3 PRO B 4 6.008 -5.727 2.285 1.00 0.00 H new ATOM 61 N TYR B 5 3.822 -7.202 -1.930 1.00 0.00 N ATOM 62 CA TYR B 5 3.677 -7.130 -3.379 1.00 0.00 C ATOM 63 C TYR B 5 2.511 -7.978 -3.868 1.00 0.00 C ATOM 64 O TYR B 5 2.460 -8.364 -5.035 1.00 0.00 O ATOM 65 CB TYR B 5 4.979 -7.574 -4.050 1.00 0.00 C ATOM 66 CG TYR B 5 6.035 -6.489 -4.107 1.00 0.00 C ATOM 67 CD1 TYR B 5 5.888 -5.311 -3.386 1.00 0.00 C ATOM 68 CD2 TYR B 5 7.162 -6.633 -4.905 1.00 0.00 C ATOM 69 CE1 TYR B 5 6.834 -4.310 -3.455 1.00 0.00 C ATOM 70 CE2 TYR B 5 8.112 -5.632 -4.983 1.00 0.00 C ATOM 71 CZ TYR B 5 7.941 -4.473 -4.255 1.00 0.00 C ATOM 72 OH TYR B 5 8.873 -3.465 -4.347 1.00 0.00 O ATOM 0 H TYR B 5 4.292 -8.044 -1.597 1.00 0.00 H new ATOM 0 HA TYR B 5 3.464 -6.096 -3.649 1.00 0.00 H new ATOM 0 HB2 TYR B 5 5.381 -8.432 -3.511 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.759 -7.909 -5.064 1.00 0.00 H new ATOM 0 HD1 TYR B 5 5.018 -5.177 -2.761 1.00 0.00 H new ATOM 0 HD2 TYR B 5 7.298 -7.541 -5.474 1.00 0.00 H new ATOM 0 HE1 TYR B 5 6.706 -3.402 -2.884 1.00 0.00 H new ATOM 0 HE2 TYR B 5 8.983 -5.757 -5.610 1.00 0.00 H new ATOM 0 HH TYR B 5 9.593 -3.740 -4.952 1.00 0.00 H new ATOM 82 N GLY B 6 1.577 -8.252 -2.974 1.00 0.00 N ATOM 83 CA GLY B 6 0.419 -9.050 -3.320 1.00 0.00 C ATOM 84 C GLY B 6 -0.205 -9.674 -2.095 1.00 0.00 C ATOM 85 O GLY B 6 -0.277 -10.895 -1.982 1.00 0.00 O ATOM 0 H GLY B 6 1.600 -7.933 -2.005 1.00 0.00 H new ATOM 0 HA2 GLY B 6 -0.317 -8.426 -3.827 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.710 -9.832 -4.021 1.00 0.00 H new ATOM 89 N VAL B 7 -0.644 -8.835 -1.164 1.00 0.00 N ATOM 90 CA VAL B 7 -1.249 -9.317 0.075 1.00 0.00 C ATOM 91 C VAL B 7 -2.368 -8.391 0.527 1.00 0.00 C ATOM 92 O VAL B 7 -2.754 -7.476 -0.196 1.00 0.00 O ATOM 93 CB VAL B 7 -0.212 -9.433 1.224 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.767 -10.570 0.973 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.534 -8.120 1.410 1.00 0.00 C ATOM 0 H VAL B 7 -0.593 -7.819 -1.242 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.647 -10.308 -0.142 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.757 -9.656 2.141 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.480 -10.625 1.796 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.221 -11.511 0.903 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.302 -10.390 0.041 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.256 -8.223 2.220 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.057 -7.865 0.488 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.176 -7.330 1.655 1.00 0.00 H new ATOM 105 N ARG B 8 -2.874 -8.625 1.731 1.00 0.00 N ATOM 106 CA ARG B 8 -3.935 -7.809 2.288 1.00 0.00 C ATOM 107 C ARG B 8 -3.341 -6.616 3.022 1.00 0.00 C ATOM 108 O ARG B 8 -2.429 -6.756 3.839 1.00 0.00 O ATOM 109 CB ARG B 8 -4.808 -8.627 3.239 1.00 0.00 C ATOM 110 CG ARG B 8 -5.364 -9.894 2.611 1.00 0.00 C ATOM 111 CD ARG B 8 -6.221 -10.686 3.587 1.00 0.00 C ATOM 112 NE ARG B 8 -7.399 -9.938 4.028 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.350 -10.438 4.817 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.281 -11.698 5.236 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.373 -9.675 5.180 1.00 0.00 N ATOM 0 H ARG B 8 -2.561 -9.380 2.341 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.561 -7.452 1.470 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.222 -8.894 4.119 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.636 -8.008 3.583 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.959 -9.634 1.735 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.540 -10.518 2.263 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.540 -11.616 3.115 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.621 -10.959 4.455 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.499 -8.973 3.712 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.498 -12.287 4.954 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.011 -12.075 5.840 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.430 -8.710 4.855 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.103 -10.054 5.784 1.00 0.00 H new ATOM 129 N LEU B 9 -3.861 -5.454 2.706 1.00 0.00 N ATOM 130 CA LEU B 9 -3.411 -4.193 3.295 1.00 0.00 C ATOM 131 C LEU B 9 -4.530 -3.550 4.100 1.00 0.00 C ATOM 132 O LEU B 9 -5.504 -3.056 3.536 1.00 0.00 O ATOM 133 CB LEU B 9 -2.978 -3.223 2.192 1.00 0.00 C ATOM 134 CG LEU B 9 -1.568 -3.403 1.612 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.375 -4.783 1.006 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.306 -2.335 0.564 1.00 0.00 C ATOM 0 H LEU B 9 -4.615 -5.345 2.028 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.569 -4.408 3.953 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.693 -3.302 1.373 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.055 -2.209 2.585 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.855 -3.302 2.431 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.364 -4.867 0.608 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.527 -5.542 1.774 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -2.096 -4.931 0.202 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.304 -2.465 0.154 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.040 -2.423 -0.237 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.385 -1.349 1.022 1.00 0.00 H new ATOM 148 N CYS B 10 -4.390 -3.546 5.413 1.00 0.00 N ATOM 149 CA CYS B 10 -5.402 -2.951 6.274 1.00 0.00 C ATOM 150 C CYS B 10 -4.882 -1.697 6.965 1.00 0.00 C ATOM 151 O CYS B 10 -3.954 -1.758 7.773 1.00 0.00 O ATOM 152 CB CYS B 10 -5.866 -3.955 7.327 1.00 0.00 C ATOM 153 SG CYS B 10 -6.675 -5.436 6.639 1.00 0.00 S ATOM 0 H CYS B 10 -3.591 -3.945 5.907 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.244 -2.672 5.640 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.006 -4.266 7.920 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.559 -3.458 8.006 1.00 0.00 H new ATOM 158 N GLY B 11 -5.511 -0.570 6.656 1.00 0.00 N ATOM 159 CA GLY B 11 -5.152 0.704 7.259 1.00 0.00 C ATOM 160 C GLY B 11 -3.671 1.037 7.184 1.00 0.00 C ATOM 161 O GLY B 11 -3.141 1.345 6.115 1.00 0.00 O ATOM 0 H GLY B 11 -6.278 -0.515 5.986 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.716 1.497 6.768 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.458 0.696 8.305 1.00 0.00 H new ATOM 165 N ARG B 12 -3.013 0.993 8.337 1.00 0.00 N ATOM 166 CA ARG B 12 -1.591 1.308 8.441 1.00 0.00 C ATOM 167 C ARG B 12 -0.735 0.383 7.574 1.00 0.00 C ATOM 168 O ARG B 12 0.328 0.790 7.096 1.00 0.00 O ATOM 169 CB ARG B 12 -1.125 1.222 9.899 1.00 0.00 C ATOM 170 CG ARG B 12 -1.056 -0.201 10.428 1.00 0.00 C ATOM 171 CD ARG B 12 -0.361 -0.280 11.775 1.00 0.00 C ATOM 172 NE ARG B 12 0.104 -1.636 12.044 1.00 0.00 N ATOM 173 CZ ARG B 12 0.675 -2.037 13.174 1.00 0.00 C ATOM 174 NH1 ARG B 12 0.830 -1.188 14.187 1.00 0.00 N ATOM 175 NH2 ARG B 12 1.089 -3.293 13.288 1.00 0.00 N ATOM 0 H ARG B 12 -3.448 0.739 9.224 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.463 2.327 8.077 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -0.141 1.682 9.986 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.804 1.802 10.524 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -2.065 -0.602 10.518 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -0.526 -0.828 9.711 1.00 0.00 H new ATOM 0 HD2 ARG B 12 0.484 0.408 11.793 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -1.047 0.036 12.561 1.00 0.00 H new ATOM 0 HE ARG B 12 -0.019 -2.330 11.307 1.00 0.00 H new ATOM 0 HH11 ARG B 12 0.510 -0.224 14.098 1.00 0.00 H new ATOM 0 HH12 ARG B 12 1.269 -1.502 15.053 1.00 0.00 H new ATOM 0 HH21 ARG B 12 0.968 -3.943 12.511 1.00 0.00 H new ATOM 0 HH22 ARG B 12 1.529 -3.609 14.153 1.00 0.00 H new ATOM 189 N GLU B 13 -1.197 -0.851 7.360 1.00 0.00 N ATOM 190 CA GLU B 13 -0.458 -1.797 6.546 1.00 0.00 C ATOM 191 C GLU B 13 -0.507 -1.328 5.114 1.00 0.00 C ATOM 192 O GLU B 13 0.468 -1.416 4.378 1.00 0.00 O ATOM 193 CB GLU B 13 -1.054 -3.203 6.649 1.00 0.00 C ATOM 194 CG GLU B 13 -1.307 -3.680 8.074 1.00 0.00 C ATOM 195 CD GLU B 13 -0.043 -3.773 8.904 1.00 0.00 C ATOM 196 OE1 GLU B 13 0.928 -4.403 8.444 1.00 0.00 O ATOM 197 OE2 GLU B 13 -0.031 -3.241 10.029 1.00 0.00 O ATOM 0 H GLU B 13 -2.073 -1.209 7.739 1.00 0.00 H new ATOM 0 HA GLU B 13 0.571 -1.846 6.901 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.995 -3.226 6.099 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.381 -3.906 6.158 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -2.004 -2.998 8.560 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.787 -4.658 8.043 1.00 0.00 H new ATOM 204 N PHE B 14 -1.662 -0.797 4.754 1.00 0.00 N ATOM 205 CA PHE B 14 -1.894 -0.269 3.429 1.00 0.00 C ATOM 206 C PHE B 14 -0.937 0.874 3.149 1.00 0.00 C ATOM 207 O PHE B 14 -0.206 0.855 2.167 1.00 0.00 O ATOM 208 CB PHE B 14 -3.339 0.223 3.331 1.00 0.00 C ATOM 209 CG PHE B 14 -3.685 0.885 2.022 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.642 0.177 0.831 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.037 2.224 1.985 1.00 0.00 C ATOM 212 CE1 PHE B 14 -3.946 0.792 -0.367 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.344 2.842 0.791 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.297 2.127 -0.386 1.00 0.00 C ATOM 0 H PHE B 14 -2.466 -0.721 5.377 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.725 -1.053 2.691 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.009 -0.623 3.484 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.525 0.928 4.141 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.368 -0.868 0.840 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.072 2.792 2.903 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.909 0.229 -1.288 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.621 3.886 0.778 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.534 2.610 -1.322 1.00 0.00 H new ATOM 224 N ILE B 15 -0.960 1.864 4.024 1.00 0.00 N ATOM 225 CA ILE B 15 -0.114 3.041 3.877 1.00 0.00 C ATOM 226 C ILE B 15 1.370 2.686 3.803 1.00 0.00 C ATOM 227 O ILE B 15 2.058 3.110 2.874 1.00 0.00 O ATOM 228 CB ILE B 15 -0.345 4.044 5.027 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.828 4.418 5.112 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.512 5.289 4.830 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.167 5.301 6.294 1.00 0.00 C ATOM 0 H ILE B 15 -1.559 1.878 4.850 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.400 3.503 2.932 1.00 0.00 H new ATOM 0 HB ILE B 15 -0.051 3.573 5.965 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.118 4.929 4.194 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.421 3.505 5.170 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.336 5.985 5.650 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.565 5.007 4.813 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.249 5.766 3.886 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.234 5.524 6.288 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.910 4.785 7.219 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.602 6.231 6.228 1.00 0.00 H new ATOM 243 N ARG B 16 1.872 1.915 4.763 1.00 0.00 N ATOM 244 CA ARG B 16 3.282 1.549 4.743 1.00 0.00 C ATOM 245 C ARG B 16 3.615 0.698 3.524 1.00 0.00 C ATOM 246 O ARG B 16 4.706 0.813 2.967 1.00 0.00 O ATOM 247 CB ARG B 16 3.705 0.852 6.035 1.00 0.00 C ATOM 248 CG ARG B 16 4.088 1.818 7.153 1.00 0.00 C ATOM 249 CD ARG B 16 5.204 2.774 6.728 1.00 0.00 C ATOM 250 NE ARG B 16 4.694 4.102 6.359 1.00 0.00 N ATOM 251 CZ ARG B 16 5.443 5.087 5.835 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.733 4.899 5.574 1.00 0.00 N ATOM 253 NH2 ARG B 16 4.893 6.266 5.565 1.00 0.00 N ATOM 0 H ARG B 16 1.338 1.540 5.547 1.00 0.00 H new ATOM 0 HA ARG B 16 3.854 2.474 4.671 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.889 0.216 6.379 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.552 0.198 5.825 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.212 2.394 7.451 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.409 1.252 8.027 1.00 0.00 H new ATOM 0 HD2 ARG B 16 5.921 2.877 7.543 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.742 2.347 5.882 1.00 0.00 H new ATOM 0 HE ARG B 16 3.703 4.289 6.511 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.167 3.997 5.772 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.288 5.656 5.176 1.00 0.00 H new ATOM 0 HH21 ARG B 16 3.903 6.423 5.756 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.461 7.014 5.167 1.00 0.00 H new ATOM 267 N ALA B 17 2.671 -0.132 3.092 1.00 0.00 N ATOM 268 CA ALA B 17 2.881 -0.966 1.918 1.00 0.00 C ATOM 269 C ALA B 17 2.977 -0.101 0.672 1.00 0.00 C ATOM 270 O ALA B 17 3.786 -0.370 -0.216 1.00 0.00 O ATOM 271 CB ALA B 17 1.781 -1.998 1.769 1.00 0.00 C ATOM 0 H ALA B 17 1.759 -0.244 3.535 1.00 0.00 H new ATOM 0 HA ALA B 17 3.821 -1.503 2.048 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.968 -2.604 0.883 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.762 -2.640 2.650 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.820 -1.494 1.667 1.00 0.00 H new ATOM 277 N VAL B 18 2.172 0.958 0.629 1.00 0.00 N ATOM 278 CA VAL B 18 2.198 1.891 -0.492 1.00 0.00 C ATOM 279 C VAL B 18 3.580 2.491 -0.586 1.00 0.00 C ATOM 280 O VAL B 18 4.200 2.531 -1.645 1.00 0.00 O ATOM 281 CB VAL B 18 1.175 3.032 -0.312 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.314 4.073 -1.415 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.244 2.491 -0.280 1.00 0.00 C ATOM 0 H VAL B 18 1.495 1.190 1.356 1.00 0.00 H new ATOM 0 HA VAL B 18 1.940 1.343 -1.398 1.00 0.00 H new ATOM 0 HB VAL B 18 1.385 3.512 0.644 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.581 4.865 -1.262 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.317 4.498 -1.390 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.144 3.602 -2.383 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.945 3.316 -0.152 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.458 1.975 -1.216 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.349 1.794 0.551 1.00 0.00 H new ATOM 293 N ILE B 19 4.067 2.929 0.554 1.00 0.00 N ATOM 294 CA ILE B 19 5.384 3.508 0.631 1.00 0.00 C ATOM 295 C ILE B 19 6.421 2.503 0.178 1.00 0.00 C ATOM 296 O ILE B 19 7.245 2.798 -0.680 1.00 0.00 O ATOM 297 CB ILE B 19 5.725 3.939 2.066 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.566 4.717 2.690 1.00 0.00 C ATOM 299 CG2 ILE B 19 6.999 4.764 2.077 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.111 5.898 1.871 1.00 0.00 C ATOM 0 H ILE B 19 3.566 2.894 1.442 1.00 0.00 H new ATOM 0 HA ILE B 19 5.392 4.384 -0.017 1.00 0.00 H new ATOM 0 HB ILE B 19 5.888 3.044 2.667 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.723 4.041 2.834 1.00 0.00 H new ATOM 0 HG13 ILE B 19 4.866 5.067 3.678 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.230 5.063 3.099 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.821 4.169 1.679 1.00 0.00 H new ATOM 0 HG23 ILE B 19 6.862 5.653 1.461 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.287 6.398 2.380 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.939 6.596 1.749 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.778 5.555 0.891 1.00 0.00 H new ATOM 312 N PHE B 20 6.357 1.319 0.772 1.00 0.00 N ATOM 313 CA PHE B 20 7.288 0.229 0.479 1.00 0.00 C ATOM 314 C PHE B 20 7.324 -0.136 -1.001 1.00 0.00 C ATOM 315 O PHE B 20 8.399 -0.279 -1.581 1.00 0.00 O ATOM 316 CB PHE B 20 6.922 -1.005 1.304 1.00 0.00 C ATOM 317 CG PHE B 20 7.931 -1.347 2.361 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.601 -0.352 3.057 1.00 0.00 C ATOM 319 CD2 PHE B 20 8.211 -2.671 2.659 1.00 0.00 C ATOM 320 CE1 PHE B 20 9.530 -0.674 4.028 1.00 0.00 C ATOM 321 CE2 PHE B 20 9.138 -2.997 3.627 1.00 0.00 C ATOM 322 CZ PHE B 20 9.799 -1.999 4.313 1.00 0.00 C ATOM 0 H PHE B 20 5.656 1.083 1.474 1.00 0.00 H new ATOM 0 HA PHE B 20 8.284 0.581 0.749 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.954 -0.840 1.778 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.808 -1.858 0.634 1.00 0.00 H new ATOM 0 HD1 PHE B 20 8.395 0.685 2.838 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.697 -3.458 2.127 1.00 0.00 H new ATOM 0 HE1 PHE B 20 10.045 0.109 4.564 1.00 0.00 H new ATOM 0 HE2 PHE B 20 9.346 -4.033 3.848 1.00 0.00 H new ATOM 0 HZ PHE B 20 10.525 -2.253 5.071 1.00 0.00 H new ATOM 332 N THR B 21 6.160 -0.291 -1.606 1.00 0.00 N ATOM 333 CA THR B 21 6.077 -0.647 -3.014 1.00 0.00 C ATOM 334 C THR B 21 6.690 0.435 -3.895 1.00 0.00 C ATOM 335 O THR B 21 7.356 0.142 -4.889 1.00 0.00 O ATOM 336 CB THR B 21 4.620 -0.876 -3.454 1.00 0.00 C ATOM 337 OG1 THR B 21 3.797 0.196 -3.004 1.00 0.00 O ATOM 338 CG2 THR B 21 4.075 -2.190 -2.931 1.00 0.00 C ATOM 0 H THR B 21 5.257 -0.176 -1.145 1.00 0.00 H new ATOM 0 HA THR B 21 6.638 -1.574 -3.134 1.00 0.00 H new ATOM 0 HB THR B 21 4.609 -0.916 -4.543 1.00 0.00 H new ATOM 0 HG1 THR B 21 3.573 0.062 -2.059 1.00 0.00 H new ATOM 0 HG21 THR B 21 3.044 -2.314 -3.263 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.681 -3.012 -3.312 1.00 0.00 H new ATOM 0 HG23 THR B 21 4.107 -2.189 -1.841 1.00 0.00 H new ATOM 346 N CYS B 22 6.428 1.678 -3.536 1.00 0.00 N ATOM 347 CA CYS B 22 6.909 2.820 -4.296 1.00 0.00 C ATOM 348 C CYS B 22 8.368 3.178 -3.994 1.00 0.00 C ATOM 349 O CYS B 22 8.955 4.000 -4.698 1.00 0.00 O ATOM 350 CB CYS B 22 6.004 4.014 -4.026 1.00 0.00 C ATOM 351 SG CYS B 22 4.246 3.671 -4.346 1.00 0.00 S ATOM 0 H CYS B 22 5.878 1.925 -2.713 1.00 0.00 H new ATOM 0 HA CYS B 22 6.878 2.547 -5.351 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.123 4.324 -2.988 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.323 4.851 -4.648 1.00 0.00 H new ATOM 356 N GLY B 23 8.957 2.585 -2.958 1.00 0.00 N ATOM 357 CA GLY B 23 10.343 2.897 -2.639 1.00 0.00 C ATOM 358 C GLY B 23 10.725 2.566 -1.207 1.00 0.00 C ATOM 359 O GLY B 23 11.878 2.259 -0.919 1.00 0.00 O ATOM 0 H GLY B 23 8.510 1.905 -2.342 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.996 2.347 -3.317 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.519 3.958 -2.817 1.00 0.00 H new ATOM 363 N GLY B 24 9.759 2.651 -0.310 1.00 0.00 N ATOM 364 CA GLY B 24 9.998 2.374 1.093 1.00 0.00 C ATOM 365 C GLY B 24 10.539 3.579 1.830 1.00 0.00 C ATOM 366 O GLY B 24 9.989 3.987 2.849 1.00 0.00 O ATOM 0 H GLY B 24 8.798 2.911 -0.531 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.068 2.051 1.561 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.704 1.548 1.183 1.00 0.00 H new ATOM 370 N SER B 25 11.605 4.158 1.310 1.00 0.00 N ATOM 371 CA SER B 25 12.206 5.333 1.917 1.00 0.00 C ATOM 372 C SER B 25 11.847 6.579 1.114 1.00 0.00 C ATOM 373 O SER B 25 12.672 7.463 0.899 1.00 0.00 O ATOM 374 CB SER B 25 13.721 5.157 2.000 1.00 0.00 C ATOM 375 OG SER B 25 14.050 3.906 2.582 1.00 0.00 O ATOM 0 H SER B 25 12.075 3.833 0.465 1.00 0.00 H new ATOM 0 HA SER B 25 11.817 5.455 2.928 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.155 5.225 1.002 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.154 5.964 2.591 1.00 0.00 H new ATOM 0 HG SER B 25 15.024 3.811 2.625 1.00 0.00 H new ATOM 381 N ARG B 26 10.598 6.630 0.668 1.00 0.00 N ATOM 382 CA ARG B 26 10.102 7.753 -0.115 1.00 0.00 C ATOM 383 C ARG B 26 9.337 8.718 0.772 1.00 0.00 C ATOM 384 O ARG B 26 9.372 9.933 0.576 1.00 0.00 O ATOM 385 CB ARG B 26 9.208 7.245 -1.250 1.00 0.00 C ATOM 386 CG ARG B 26 8.718 8.337 -2.194 1.00 0.00 C ATOM 387 CD ARG B 26 7.994 7.750 -3.399 1.00 0.00 C ATOM 388 NE ARG B 26 7.127 8.732 -4.058 1.00 0.00 N ATOM 389 CZ ARG B 26 6.386 8.470 -5.142 1.00 0.00 C ATOM 390 NH1 ARG B 26 6.515 7.312 -5.780 1.00 0.00 N ATOM 391 NH2 ARG B 26 5.535 9.380 -5.608 1.00 0.00 N ATOM 0 H ARG B 26 9.906 5.900 0.837 1.00 0.00 H new ATOM 0 HA ARG B 26 10.950 8.283 -0.548 1.00 0.00 H new ATOM 0 HB2 ARG B 26 9.759 6.502 -1.827 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.345 6.738 -0.819 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.048 9.009 -1.658 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.565 8.934 -2.532 1.00 0.00 H new ATOM 0 HD2 ARG B 26 8.727 7.377 -4.115 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.396 6.896 -3.081 1.00 0.00 H new ATOM 0 HE ARG B 26 7.086 9.673 -3.666 1.00 0.00 H new ATOM 0 HH11 ARG B 26 7.181 6.616 -5.445 1.00 0.00 H new ATOM 0 HH12 ARG B 26 5.948 7.118 -6.605 1.00 0.00 H new ATOM 0 HH21 ARG B 26 5.445 10.281 -5.139 1.00 0.00 H new ATOM 0 HH22 ARG B 26 4.972 9.176 -6.434 1.00 0.00 H new ATOM 405 N TRP B 27 8.637 8.139 1.726 1.00 0.00 N ATOM 406 CA TRP B 27 7.810 8.877 2.679 1.00 0.00 C ATOM 407 C TRP B 27 7.248 7.920 3.732 1.00 0.00 C ATOM 408 O TRP B 27 7.919 6.906 4.030 1.00 0.00 O ATOM 409 CB TRP B 27 6.655 9.632 1.971 1.00 0.00 C ATOM 410 CG TRP B 27 6.079 8.946 0.752 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.258 7.650 0.363 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.212 9.533 -0.228 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.588 7.403 -0.805 1.00 0.00 N ATOM 414 CE2 TRP B 27 4.926 8.537 -1.183 1.00 0.00 C ATOM 415 CE3 TRP B 27 4.654 10.803 -0.393 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.108 8.774 -2.282 1.00 0.00 C ATOM 417 CZ3 TRP B 27 3.838 11.035 -1.485 1.00 0.00 C ATOM 418 CH2 TRP B 27 3.572 10.024 -2.418 1.00 0.00 C ATOM 419 OXT TRP B 27 6.141 8.172 4.250 1.00 0.00 O ATOM 0 H TRP B 27 8.621 7.129 1.869 1.00 0.00 H new ATOM 0 HA TRP B 27 8.441 9.621 3.165 1.00 0.00 H new ATOM 0 HB2 TRP B 27 5.852 9.789 2.691 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.016 10.617 1.675 1.00 0.00 H new ATOM 0 HD1 TRP B 27 6.846 6.921 0.901 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.584 6.517 -1.311 1.00 0.00 H new ATOM 0 HE3 TRP B 27 4.856 11.589 0.319 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 3.903 7.997 -3.004 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 3.398 12.012 -1.621 1.00 0.00 H new ATOM 0 HH2 TRP B 27 2.931 10.237 -3.261 1.00 0.00 H new TER 430 TRP B 27 ATOM 431 N ASP A 1 -12.077 7.678 -0.274 1.00 0.00 N ATOM 432 CA ASP A 1 -11.286 8.366 -1.321 1.00 0.00 C ATOM 433 C ASP A 1 -10.551 7.346 -2.166 1.00 0.00 C ATOM 434 O ASP A 1 -10.993 6.206 -2.279 1.00 0.00 O ATOM 435 CB ASP A 1 -10.287 9.284 -0.627 1.00 0.00 C ATOM 436 CG ASP A 1 -9.239 8.506 0.124 1.00 0.00 C ATOM 437 OD1 ASP A 1 -9.612 7.793 1.070 1.00 0.00 O ATOM 438 OD2 ASP A 1 -8.064 8.562 -0.270 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.010 8.130 -0.191 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.198 6.678 -0.532 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.579 7.743 0.637 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.941 8.944 -1.973 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.805 9.922 -1.368 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.816 9.941 0.063 1.00 0.00 H new ATOM 445 N VAL A 2 -9.420 7.749 -2.723 1.00 0.00 N ATOM 446 CA VAL A 2 -8.605 6.858 -3.529 1.00 0.00 C ATOM 447 C VAL A 2 -7.929 5.824 -2.632 1.00 0.00 C ATOM 448 O VAL A 2 -7.950 4.629 -2.924 1.00 0.00 O ATOM 449 CB VAL A 2 -7.531 7.632 -4.323 1.00 0.00 C ATOM 450 CG1 VAL A 2 -6.772 6.700 -5.256 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.163 8.775 -5.104 1.00 0.00 C ATOM 0 H VAL A 2 -9.045 8.693 -2.630 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.261 6.360 -4.243 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.820 8.053 -3.612 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.021 7.268 -5.805 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.283 5.920 -4.672 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.468 6.244 -5.960 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.390 9.309 -5.657 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.899 8.376 -5.802 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.653 9.460 -4.413 1.00 0.00 H new ATOM 461 N LEU A 3 -7.353 6.291 -1.527 1.00 0.00 N ATOM 462 CA LEU A 3 -6.690 5.401 -0.584 1.00 0.00 C ATOM 463 C LEU A 3 -7.701 4.526 0.120 1.00 0.00 C ATOM 464 O LEU A 3 -7.577 3.314 0.089 1.00 0.00 O ATOM 465 CB LEU A 3 -5.856 6.173 0.443 1.00 0.00 C ATOM 466 CG LEU A 3 -4.491 6.654 -0.053 1.00 0.00 C ATOM 467 CD1 LEU A 3 -4.655 7.713 -1.124 1.00 0.00 C ATOM 468 CD2 LEU A 3 -3.659 7.182 1.104 1.00 0.00 C ATOM 0 H LEU A 3 -7.333 7.277 -1.265 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.009 4.772 -1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.429 7.038 0.775 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.704 5.537 1.315 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.966 5.806 -0.492 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.673 8.042 -1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.209 7.297 -1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.201 8.563 -0.715 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.692 7.520 0.732 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.178 8.017 1.574 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.509 6.389 1.836 1.00 0.00 H new ATOM 480 N ALA A 4 -8.717 5.135 0.731 1.00 0.00 N ATOM 481 CA ALA A 4 -9.754 4.365 1.412 1.00 0.00 C ATOM 482 C ALA A 4 -10.392 3.399 0.428 1.00 0.00 C ATOM 483 O ALA A 4 -10.739 2.273 0.781 1.00 0.00 O ATOM 484 CB ALA A 4 -10.809 5.271 2.029 1.00 0.00 C ATOM 0 H ALA A 4 -8.843 6.147 0.768 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.291 3.806 2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.564 4.663 2.527 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.339 5.934 2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.280 5.866 1.247 1.00 0.00 H new ATOM 490 N GLY A 5 -10.511 3.849 -0.819 1.00 0.00 N ATOM 491 CA GLY A 5 -11.073 3.010 -1.861 1.00 0.00 C ATOM 492 C GLY A 5 -10.248 1.753 -2.072 1.00 0.00 C ATOM 493 O GLY A 5 -10.784 0.643 -2.062 1.00 0.00 O ATOM 0 H GLY A 5 -10.228 4.780 -1.125 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.094 2.736 -1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.125 3.572 -2.793 1.00 0.00 H new ATOM 497 N LEU A 6 -8.934 1.919 -2.232 1.00 0.00 N ATOM 498 CA LEU A 6 -8.048 0.775 -2.415 1.00 0.00 C ATOM 499 C LEU A 6 -7.944 0.001 -1.113 1.00 0.00 C ATOM 500 O LEU A 6 -7.986 -1.222 -1.101 1.00 0.00 O ATOM 501 CB LEU A 6 -6.648 1.210 -2.857 1.00 0.00 C ATOM 502 CG LEU A 6 -6.589 2.085 -4.108 1.00 0.00 C ATOM 503 CD1 LEU A 6 -5.146 2.316 -4.525 1.00 0.00 C ATOM 504 CD2 LEU A 6 -7.381 1.459 -5.247 1.00 0.00 C ATOM 0 H LEU A 6 -8.466 2.825 -2.238 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.471 0.145 -3.198 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.180 1.752 -2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.049 0.317 -3.033 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.041 3.048 -3.872 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.121 2.941 -5.418 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.609 2.814 -3.718 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.671 1.358 -4.739 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.323 2.101 -6.126 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.965 0.480 -5.485 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.423 1.347 -4.947 1.00 0.00 H new ATOM 516 N SER A 7 -7.820 0.746 -0.022 1.00 0.00 N ATOM 517 CA SER A 7 -7.709 0.195 1.320 1.00 0.00 C ATOM 518 C SER A 7 -8.847 -0.787 1.601 1.00 0.00 C ATOM 519 O SER A 7 -8.628 -1.863 2.163 1.00 0.00 O ATOM 520 CB SER A 7 -7.710 1.347 2.338 1.00 0.00 C ATOM 521 OG SER A 7 -7.569 0.876 3.670 1.00 0.00 O ATOM 0 H SER A 7 -7.793 1.765 -0.046 1.00 0.00 H new ATOM 0 HA SER A 7 -6.774 -0.358 1.407 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.897 2.035 2.108 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.639 1.910 2.248 1.00 0.00 H new ATOM 0 HG SER A 7 -7.572 1.637 4.288 1.00 0.00 H new ATOM 527 N SER A 8 -10.058 -0.423 1.188 1.00 0.00 N ATOM 528 CA SER A 8 -11.222 -1.276 1.382 1.00 0.00 C ATOM 529 C SER A 8 -11.019 -2.624 0.698 1.00 0.00 C ATOM 530 O SER A 8 -11.298 -3.671 1.277 1.00 0.00 O ATOM 531 CB SER A 8 -12.482 -0.596 0.836 1.00 0.00 C ATOM 532 OG SER A 8 -13.633 -1.408 1.030 1.00 0.00 O ATOM 0 H SER A 8 -10.257 0.459 0.716 1.00 0.00 H new ATOM 0 HA SER A 8 -11.348 -1.442 2.452 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.624 0.364 1.332 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.355 -0.390 -0.227 1.00 0.00 H new ATOM 0 HG SER A 8 -14.422 -0.948 0.673 1.00 0.00 H new ATOM 538 N SER A 9 -10.530 -2.596 -0.532 1.00 0.00 N ATOM 539 CA SER A 9 -10.289 -3.817 -1.290 1.00 0.00 C ATOM 540 C SER A 9 -9.026 -4.522 -0.808 1.00 0.00 C ATOM 541 O SER A 9 -8.992 -5.742 -0.732 1.00 0.00 O ATOM 542 CB SER A 9 -10.194 -3.489 -2.777 1.00 0.00 C ATOM 543 OG SER A 9 -11.353 -2.793 -3.203 1.00 0.00 O ATOM 0 H SER A 9 -10.291 -1.738 -1.029 1.00 0.00 H new ATOM 0 HA SER A 9 -11.125 -4.498 -1.131 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.308 -2.883 -2.967 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.081 -4.408 -3.352 1.00 0.00 H new ATOM 0 HG SER A 9 -11.278 -2.587 -4.158 1.00 0.00 H new ATOM 549 N CYS A 10 -7.999 -3.751 -0.481 1.00 0.00 N ATOM 550 CA CYS A 10 -6.738 -4.307 -0.005 1.00 0.00 C ATOM 551 C CYS A 10 -6.921 -5.056 1.312 1.00 0.00 C ATOM 552 O CYS A 10 -6.360 -6.128 1.505 1.00 0.00 O ATOM 553 CB CYS A 10 -5.692 -3.205 0.165 1.00 0.00 C ATOM 554 SG CYS A 10 -5.040 -2.531 -1.397 1.00 0.00 S ATOM 0 H CYS A 10 -8.014 -2.733 -0.537 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.389 -5.016 -0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.131 -2.391 0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.861 -3.598 0.751 1.00 0.00 H new ATOM 559 N CYS A 11 -7.692 -4.490 2.223 1.00 0.00 N ATOM 560 CA CYS A 11 -7.914 -5.132 3.511 1.00 0.00 C ATOM 561 C CYS A 11 -8.905 -6.280 3.369 1.00 0.00 C ATOM 562 O CYS A 11 -8.743 -7.338 3.975 1.00 0.00 O ATOM 563 CB CYS A 11 -8.417 -4.121 4.541 1.00 0.00 C ATOM 564 SG CYS A 11 -8.557 -4.794 6.227 1.00 0.00 S ATOM 0 H CYS A 11 -8.171 -3.598 2.100 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.963 -5.533 3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.741 -3.266 4.557 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.393 -3.751 4.226 1.00 0.00 H new ATOM 569 N LYS A 12 -9.935 -6.059 2.564 1.00 0.00 N ATOM 570 CA LYS A 12 -10.971 -7.057 2.333 1.00 0.00 C ATOM 571 C LYS A 12 -10.431 -8.250 1.564 1.00 0.00 C ATOM 572 O LYS A 12 -10.670 -9.398 1.931 1.00 0.00 O ATOM 573 CB LYS A 12 -12.114 -6.422 1.547 1.00 0.00 C ATOM 574 CG LYS A 12 -13.369 -7.270 1.445 1.00 0.00 C ATOM 575 CD LYS A 12 -14.595 -6.432 1.083 1.00 0.00 C ATOM 576 CE LYS A 12 -14.422 -5.669 -0.229 1.00 0.00 C ATOM 577 NZ LYS A 12 -13.723 -4.360 -0.049 1.00 0.00 N ATOM 0 H LYS A 12 -10.076 -5.187 2.054 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.327 -7.411 3.301 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.372 -5.472 2.014 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.762 -6.197 0.540 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.224 -8.045 0.692 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.543 -7.777 2.394 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.466 -7.083 1.007 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.796 -5.724 1.887 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.858 -6.284 -0.930 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.401 -5.495 -0.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.767 -3.818 -0.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.186 -3.820 0.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.729 -4.529 0.204 1.00 0.00 H new ATOM 591 N TRP A 13 -9.724 -7.967 0.485 1.00 0.00 N ATOM 592 CA TRP A 13 -9.173 -9.009 -0.357 1.00 0.00 C ATOM 593 C TRP A 13 -7.649 -8.934 -0.409 1.00 0.00 C ATOM 594 O TRP A 13 -6.954 -9.885 -0.057 1.00 0.00 O ATOM 595 CB TRP A 13 -9.740 -8.876 -1.773 1.00 0.00 C ATOM 596 CG TRP A 13 -11.233 -9.004 -1.847 1.00 0.00 C ATOM 597 CD1 TRP A 13 -12.004 -9.974 -1.276 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.132 -8.134 -2.545 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.328 -9.756 -1.572 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.431 -8.636 -2.353 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.963 -6.978 -3.313 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.556 -8.023 -2.900 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.078 -6.371 -3.857 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.361 -6.894 -3.648 1.00 0.00 C ATOM 0 H TRP A 13 -9.518 -7.019 0.171 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.452 -9.973 0.069 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.448 -7.908 -2.181 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.288 -9.639 -2.407 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.629 -10.792 -0.679 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.108 -10.335 -1.260 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.978 -6.567 -3.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.546 -8.424 -2.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.959 -5.478 -4.453 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.213 -6.396 -4.086 1.00 0.00 H new ATOM 615 N GLY A 14 -7.145 -7.794 -0.857 1.00 0.00 N ATOM 616 CA GLY A 14 -5.720 -7.583 -0.969 1.00 0.00 C ATOM 617 C GLY A 14 -5.380 -6.795 -2.216 1.00 0.00 C ATOM 618 O GLY A 14 -6.281 -6.341 -2.924 1.00 0.00 O ATOM 0 H GLY A 14 -7.712 -6.998 -1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.358 -7.051 -0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.208 -8.545 -0.993 1.00 0.00 H new ATOM 622 N CYS A 15 -4.094 -6.631 -2.489 1.00 0.00 N ATOM 623 CA CYS A 15 -3.649 -5.894 -3.666 1.00 0.00 C ATOM 624 C CYS A 15 -2.192 -6.211 -3.987 1.00 0.00 C ATOM 625 O CYS A 15 -1.415 -6.592 -3.100 1.00 0.00 O ATOM 626 CB CYS A 15 -3.862 -4.385 -3.487 1.00 0.00 C ATOM 627 SG CYS A 15 -3.466 -3.742 -1.829 1.00 0.00 S ATOM 0 H CYS A 15 -3.338 -6.998 -1.911 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.256 -6.215 -4.513 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.251 -3.858 -4.220 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.903 -4.151 -3.712 1.00 0.00 H new ATOM 632 N SER A 16 -1.842 -6.084 -5.263 1.00 0.00 N ATOM 633 CA SER A 16 -0.500 -6.380 -5.741 1.00 0.00 C ATOM 634 C SER A 16 0.332 -5.113 -5.853 1.00 0.00 C ATOM 635 O SER A 16 -0.199 -4.003 -5.786 1.00 0.00 O ATOM 636 CB SER A 16 -0.581 -7.069 -7.104 1.00 0.00 C ATOM 637 OG SER A 16 -1.686 -7.954 -7.153 1.00 0.00 O ATOM 0 H SER A 16 -2.482 -5.773 -5.993 1.00 0.00 H new ATOM 0 HA SER A 16 -0.017 -7.042 -5.023 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.673 -6.320 -7.891 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.341 -7.619 -7.294 1.00 0.00 H new ATOM 0 HG SER A 16 -2.513 -7.439 -7.258 1.00 0.00 H new ATOM 643 N LYS A 17 1.638 -5.291 -6.031 1.00 0.00 N ATOM 644 CA LYS A 17 2.564 -4.170 -6.162 1.00 0.00 C ATOM 645 C LYS A 17 2.104 -3.207 -7.234 1.00 0.00 C ATOM 646 O LYS A 17 2.246 -2.006 -7.096 1.00 0.00 O ATOM 647 CB LYS A 17 3.962 -4.662 -6.533 1.00 0.00 C ATOM 648 CG LYS A 17 4.977 -3.533 -6.684 1.00 0.00 C ATOM 649 CD LYS A 17 6.263 -4.006 -7.341 1.00 0.00 C ATOM 650 CE LYS A 17 7.179 -2.838 -7.691 1.00 0.00 C ATOM 651 NZ LYS A 17 7.576 -2.045 -6.494 1.00 0.00 N ATOM 0 H LYS A 17 2.081 -6.208 -6.088 1.00 0.00 H new ATOM 0 HA LYS A 17 2.590 -3.663 -5.198 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.311 -5.355 -5.768 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.907 -5.220 -7.468 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.540 -2.730 -7.278 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.204 -3.116 -5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.784 -4.689 -6.671 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.025 -4.566 -8.245 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.074 -3.218 -8.184 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.674 -2.186 -8.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.301 -1.350 -6.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.744 -1.548 -6.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.960 -2.682 -5.767 1.00 0.00 H new ATOM 665 N SER A 18 1.568 -3.751 -8.298 1.00 0.00 N ATOM 666 CA SER A 18 1.091 -2.941 -9.409 1.00 0.00 C ATOM 667 C SER A 18 0.025 -1.942 -8.960 1.00 0.00 C ATOM 668 O SER A 18 0.118 -0.745 -9.245 1.00 0.00 O ATOM 669 CB SER A 18 0.548 -3.864 -10.497 1.00 0.00 C ATOM 670 OG SER A 18 0.121 -5.095 -9.934 1.00 0.00 O ATOM 0 H SER A 18 1.447 -4.756 -8.426 1.00 0.00 H new ATOM 0 HA SER A 18 1.923 -2.359 -9.804 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.285 -3.382 -11.009 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.319 -4.047 -11.246 1.00 0.00 H new ATOM 0 HG SER A 18 -0.858 -5.121 -9.909 1.00 0.00 H new ATOM 676 N GLU A 19 -0.974 -2.443 -8.247 1.00 0.00 N ATOM 677 CA GLU A 19 -2.065 -1.616 -7.751 1.00 0.00 C ATOM 678 C GLU A 19 -1.579 -0.617 -6.709 1.00 0.00 C ATOM 679 O GLU A 19 -1.987 0.542 -6.705 1.00 0.00 O ATOM 680 CB GLU A 19 -3.163 -2.500 -7.148 1.00 0.00 C ATOM 681 CG GLU A 19 -3.847 -3.403 -8.161 1.00 0.00 C ATOM 682 CD GLU A 19 -3.127 -4.721 -8.335 1.00 0.00 C ATOM 683 OE1 GLU A 19 -3.246 -5.580 -7.439 1.00 0.00 O ATOM 684 OE2 GLU A 19 -2.411 -4.883 -9.342 1.00 0.00 O ATOM 0 H GLU A 19 -1.051 -3.429 -7.997 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.468 -1.056 -8.595 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.729 -3.116 -6.360 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.912 -1.863 -6.678 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.872 -3.591 -7.842 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.901 -2.892 -9.122 1.00 0.00 H new ATOM 691 N ILE A 20 -0.727 -1.086 -5.815 1.00 0.00 N ATOM 692 CA ILE A 20 -0.203 -0.254 -4.738 1.00 0.00 C ATOM 693 C ILE A 20 0.803 0.789 -5.234 1.00 0.00 C ATOM 694 O ILE A 20 0.732 1.954 -4.850 1.00 0.00 O ATOM 695 CB ILE A 20 0.463 -1.138 -3.667 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.448 -2.313 -3.304 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.769 -0.322 -2.427 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.214 -3.337 -2.409 1.00 0.00 C ATOM 0 H ILE A 20 -0.379 -2.045 -5.811 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.050 0.284 -4.312 1.00 0.00 H new ATOM 0 HB ILE A 20 1.396 -1.527 -4.074 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.340 -1.931 -2.807 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.778 -2.803 -4.220 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.239 -0.960 -1.679 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.445 0.493 -2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.157 0.088 -2.024 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.490 -4.141 -2.193 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.090 -3.747 -2.911 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.520 -2.862 -1.477 1.00 0.00 H new ATOM 710 N SER A 21 1.741 0.379 -6.074 1.00 0.00 N ATOM 711 CA SER A 21 2.751 1.296 -6.584 1.00 0.00 C ATOM 712 C SER A 21 2.134 2.374 -7.470 1.00 0.00 C ATOM 713 O SER A 21 2.595 3.517 -7.480 1.00 0.00 O ATOM 714 CB SER A 21 3.841 0.541 -7.348 1.00 0.00 C ATOM 715 OG SER A 21 4.540 -0.340 -6.482 1.00 0.00 O ATOM 0 H SER A 21 1.825 -0.578 -6.416 1.00 0.00 H new ATOM 0 HA SER A 21 3.206 1.787 -5.724 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.394 -0.024 -8.166 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.538 1.251 -7.794 1.00 0.00 H new ATOM 0 HG SER A 21 5.469 -0.041 -6.391 1.00 0.00 H new ATOM 721 N SER A 22 1.085 2.008 -8.205 1.00 0.00 N ATOM 722 CA SER A 22 0.404 2.951 -9.089 1.00 0.00 C ATOM 723 C SER A 22 -0.337 4.026 -8.292 1.00 0.00 C ATOM 724 O SER A 22 -0.958 4.921 -8.866 1.00 0.00 O ATOM 725 CB SER A 22 -0.570 2.208 -10.010 1.00 0.00 C ATOM 726 OG SER A 22 -1.141 3.080 -10.970 1.00 0.00 O ATOM 0 H SER A 22 0.689 1.068 -8.206 1.00 0.00 H new ATOM 0 HA SER A 22 1.161 3.446 -9.697 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.047 1.398 -10.518 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.361 1.752 -9.414 1.00 0.00 H new ATOM 0 HG SER A 22 -1.262 3.968 -10.574 1.00 0.00 H new ATOM 732 N LEU A 23 -0.269 3.925 -6.973 1.00 0.00 N ATOM 733 CA LEU A 23 -0.918 4.877 -6.093 1.00 0.00 C ATOM 734 C LEU A 23 -0.022 6.095 -5.860 1.00 0.00 C ATOM 735 O LEU A 23 -0.500 7.178 -5.516 1.00 0.00 O ATOM 736 CB LEU A 23 -1.251 4.191 -4.768 1.00 0.00 C ATOM 737 CG LEU A 23 -2.076 5.012 -3.780 1.00 0.00 C ATOM 738 CD1 LEU A 23 -3.332 5.559 -4.441 1.00 0.00 C ATOM 739 CD2 LEU A 23 -2.441 4.172 -2.568 1.00 0.00 C ATOM 0 H LEU A 23 0.236 3.184 -6.487 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.840 5.226 -6.559 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.791 3.269 -4.984 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.317 3.907 -4.283 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.469 5.856 -3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.902 6.140 -3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.053 6.198 -5.279 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.942 4.732 -4.803 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.029 4.772 -1.873 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.025 3.309 -2.886 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.531 3.832 -2.074 1.00 0.00 H new ATOM 751 N CYS A 24 1.278 5.901 -6.038 1.00 0.00 N ATOM 752 CA CYS A 24 2.247 6.978 -5.839 1.00 0.00 C ATOM 753 C CYS A 24 2.583 7.689 -7.146 1.00 0.00 C ATOM 754 O CYS A 24 1.820 7.547 -8.118 1.00 0.00 O ATOM 755 CB CYS A 24 3.535 6.432 -5.245 1.00 0.00 C ATOM 756 SG CYS A 24 3.319 5.380 -3.784 1.00 0.00 S ATOM 757 OXT CYS A 24 3.641 8.372 -7.187 1.00 0.00 O ATOM 0 H CYS A 24 1.688 5.011 -6.319 1.00 0.00 H new ATOM 0 HA CYS A 24 1.787 7.692 -5.156 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.057 5.860 -6.012 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.179 7.270 -4.979 1.00 0.00 H new TER 762 CYS A 24