USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 267 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 7 CYS SG : rot 20:sc= 1.93 USER MOD Set 1.2: A 10 CYS SG : rot -75:sc= -5.07! USER MOD Set 1.3: A 55 CYS SG : rot -132:sc= -2.09! USER MOD Set 1.4: A 58 CYS SG : rot 135:sc= 0.362 USER MOD Single : A 4 HIS : no HD1:sc=-0.00161 X(o=-0.0016,f=-0.3) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -133:sc= -0.0797 (180deg=-0.482) USER MOD Single : A 33 THR OG1 : rot -88:sc= 1.04 USER MOD Single : A 34 ASN : amide:sc= -0.0108 X(o=-0.011,f=-0.15) USER MOD Single : A 38 ASN : amide:sc= -0.531 K(o=-0.53,f=0) USER MOD Single : A 40 MET CE :methyl -129:sc= -0.0563 (180deg=-1.65!) USER MOD Single : A 50 HIS : no HD1:sc= -0.0591 X(o=-0.059,f=-0.017) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0346 USER MOD Single : A 59 GLN : amide:sc= -1.33 K(o=-1.3,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -2.764 4.164 -6.507 1.00 0.00 N ATOM 59 CA LEU A 3 -2.534 2.876 -5.869 1.00 0.00 C ATOM 60 C LEU A 3 -2.151 3.096 -4.423 1.00 0.00 C ATOM 61 O LEU A 3 -1.606 4.142 -4.070 1.00 0.00 O ATOM 62 CB LEU A 3 -1.382 2.142 -6.554 1.00 0.00 C ATOM 63 CG LEU A 3 -1.407 2.117 -8.079 1.00 0.00 C ATOM 64 CD1 LEU A 3 -0.200 1.376 -8.617 1.00 0.00 C ATOM 65 CD2 LEU A 3 -2.663 1.483 -8.587 1.00 0.00 C ATOM 0 HA LEU A 3 -3.447 2.285 -5.944 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.446 2.601 -6.235 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.371 1.113 -6.195 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.376 3.149 -8.430 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.234 1.368 -9.706 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.711 1.875 -8.286 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.207 0.351 -8.246 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.653 1.479 -9.677 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.727 0.458 -8.221 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.525 2.049 -8.234 1.00 0.00 H new ATOM 77 N HIS A 4 -2.411 2.116 -3.583 1.00 0.00 N ATOM 78 CA HIS A 4 -1.970 2.211 -2.212 1.00 0.00 C ATOM 79 C HIS A 4 -0.575 1.638 -2.144 1.00 0.00 C ATOM 80 O HIS A 4 -0.355 0.466 -2.457 1.00 0.00 O ATOM 81 CB HIS A 4 -2.909 1.457 -1.270 1.00 0.00 C ATOM 82 CG HIS A 4 -4.344 1.869 -1.399 1.00 0.00 C ATOM 83 ND1 HIS A 4 -5.382 0.968 -1.480 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.908 3.097 -1.471 1.00 0.00 C ATOM 85 CE1 HIS A 4 -6.522 1.621 -1.600 1.00 0.00 C ATOM 86 NE2 HIS A 4 -6.262 2.915 -1.596 1.00 0.00 N ATOM 0 H HIS A 4 -2.915 1.262 -3.821 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.975 3.253 -1.891 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.827 0.388 -1.467 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.584 1.617 -0.242 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.389 4.044 -1.437 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.501 1.173 -1.687 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.955 3.659 -1.673 1.00 0.00 H new ATOM 95 N TYR A 5 0.359 2.460 -1.725 1.00 0.00 N ATOM 96 CA TYR A 5 1.761 2.095 -1.756 1.00 0.00 C ATOM 97 C TYR A 5 2.234 1.658 -0.381 1.00 0.00 C ATOM 98 O TYR A 5 2.200 2.437 0.573 1.00 0.00 O ATOM 99 CB TYR A 5 2.618 3.275 -2.221 1.00 0.00 C ATOM 100 CG TYR A 5 2.698 3.520 -3.717 1.00 0.00 C ATOM 101 CD1 TYR A 5 1.871 2.883 -4.643 1.00 0.00 C ATOM 102 CD2 TYR A 5 3.637 4.421 -4.202 1.00 0.00 C ATOM 103 CE1 TYR A 5 1.989 3.147 -5.995 1.00 0.00 C ATOM 104 CE2 TYR A 5 3.756 4.684 -5.545 1.00 0.00 C ATOM 105 CZ TYR A 5 2.931 4.046 -6.439 1.00 0.00 C ATOM 106 OH TYR A 5 3.039 4.314 -7.784 1.00 0.00 O ATOM 0 H TYR A 5 0.174 3.393 -1.356 1.00 0.00 H new ATOM 0 HA TYR A 5 1.869 1.268 -2.457 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.234 4.180 -1.749 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.631 3.126 -1.847 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.130 2.176 -4.300 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.290 4.927 -3.506 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.342 2.648 -6.702 1.00 0.00 H new ATOM 0 HE2 TYR A 5 4.495 5.389 -5.896 1.00 0.00 H new ATOM 0 HH TYR A 5 3.751 4.971 -7.930 1.00 0.00 H new ATOM 116 N TYR A 6 2.667 0.417 -0.285 1.00 0.00 N ATOM 117 CA TYR A 6 3.271 -0.091 0.932 1.00 0.00 C ATOM 118 C TYR A 6 4.622 -0.682 0.588 1.00 0.00 C ATOM 119 O TYR A 6 4.741 -1.458 -0.354 1.00 0.00 O ATOM 120 CB TYR A 6 2.366 -1.122 1.597 1.00 0.00 C ATOM 121 CG TYR A 6 1.023 -0.554 1.991 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.867 0.162 3.175 1.00 0.00 C ATOM 123 CD2 TYR A 6 -0.091 -0.731 1.178 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.367 0.678 3.532 1.00 0.00 C ATOM 125 CE2 TYR A 6 -1.319 -0.215 1.530 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.453 0.486 2.705 1.00 0.00 C ATOM 127 OH TYR A 6 -2.681 0.997 3.055 1.00 0.00 O ATOM 0 H TYR A 6 2.611 -0.264 -1.042 1.00 0.00 H new ATOM 0 HA TYR A 6 3.405 0.721 1.646 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.216 -1.960 0.916 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.863 -1.517 2.483 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.718 0.316 3.822 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.008 -1.282 0.255 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.478 1.229 4.454 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.173 -0.361 0.885 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.338 0.773 2.363 1.00 0.00 H new ATOM 137 N CYS A 7 5.642 -0.293 1.326 1.00 0.00 N ATOM 138 CA CYS A 7 7.001 -0.563 0.910 1.00 0.00 C ATOM 139 C CYS A 7 7.418 -1.995 1.133 1.00 0.00 C ATOM 140 O CYS A 7 7.053 -2.636 2.120 1.00 0.00 O ATOM 141 CB CYS A 7 7.998 0.354 1.600 1.00 0.00 C ATOM 142 SG CYS A 7 9.633 0.288 0.832 1.00 0.00 S ATOM 0 H CYS A 7 5.556 0.208 2.211 1.00 0.00 H new ATOM 0 HA CYS A 7 7.010 -0.370 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.626 1.378 1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.080 0.074 2.650 1.00 0.00 H new ATOM 0 HG CYS A 7 9.526 -0.177 -0.377 1.00 0.00 H new ATOM 147 N ARG A 8 8.212 -2.464 0.189 1.00 0.00 N ATOM 148 CA ARG A 8 8.856 -3.748 0.276 1.00 0.00 C ATOM 149 C ARG A 8 9.900 -3.733 1.389 1.00 0.00 C ATOM 150 O ARG A 8 10.804 -2.893 1.402 1.00 0.00 O ATOM 151 CB ARG A 8 9.488 -4.095 -1.083 1.00 0.00 C ATOM 152 CG ARG A 8 10.429 -5.290 -1.061 1.00 0.00 C ATOM 153 CD ARG A 8 11.889 -4.859 -0.962 1.00 0.00 C ATOM 154 NE ARG A 8 12.347 -4.182 -2.177 1.00 0.00 N ATOM 155 CZ ARG A 8 13.560 -4.351 -2.709 1.00 0.00 C ATOM 156 NH1 ARG A 8 14.474 -5.082 -2.086 1.00 0.00 N ATOM 157 NH2 ARG A 8 13.860 -3.783 -3.865 1.00 0.00 N ATOM 0 H ARG A 8 8.426 -1.953 -0.667 1.00 0.00 H new ATOM 0 HA ARG A 8 8.121 -4.516 0.519 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.690 -4.291 -1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.036 -3.225 -1.446 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.181 -5.932 -0.216 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.285 -5.883 -1.964 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.013 -4.193 -0.108 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.513 -5.733 -0.778 1.00 0.00 H new ATOM 0 HE ARG A 8 11.702 -3.544 -2.644 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.253 -5.521 -1.192 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.398 -5.205 -2.501 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.165 -3.216 -4.350 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.787 -3.912 -4.271 1.00 0.00 H new ATOM 171 N HIS A 9 9.681 -4.608 2.357 1.00 0.00 N ATOM 172 CA HIS A 9 10.665 -4.967 3.389 1.00 0.00 C ATOM 173 C HIS A 9 10.607 -4.049 4.609 1.00 0.00 C ATOM 174 O HIS A 9 10.604 -4.531 5.737 1.00 0.00 O ATOM 175 CB HIS A 9 12.093 -5.008 2.823 1.00 0.00 C ATOM 176 CG HIS A 9 13.105 -5.606 3.759 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.447 -6.942 3.743 1.00 0.00 N ATOM 178 CD2 HIS A 9 13.863 -5.041 4.732 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.368 -7.171 4.661 1.00 0.00 C ATOM 180 NE2 HIS A 9 14.638 -6.035 5.273 1.00 0.00 N ATOM 0 H HIS A 9 8.796 -5.105 2.457 1.00 0.00 H new ATOM 0 HA HIS A 9 10.393 -5.969 3.722 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.089 -5.580 1.895 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.402 -3.994 2.570 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.857 -4.002 5.026 1.00 0.00 H new ATOM 0 HE1 HIS A 9 14.823 -8.127 4.874 1.00 0.00 H new ATOM 0 HE2 HIS A 9 15.314 -5.915 6.027 1.00 0.00 H new ATOM 189 N CYS A 10 10.568 -2.740 4.408 1.00 0.00 N ATOM 190 CA CYS A 10 10.651 -1.837 5.548 1.00 0.00 C ATOM 191 C CYS A 10 9.253 -1.480 6.064 1.00 0.00 C ATOM 192 O CYS A 10 9.095 -0.936 7.160 1.00 0.00 O ATOM 193 CB CYS A 10 11.462 -0.584 5.199 1.00 0.00 C ATOM 194 SG CYS A 10 10.517 0.734 4.420 1.00 0.00 S ATOM 0 H CYS A 10 10.482 -2.289 3.497 1.00 0.00 H new ATOM 0 HA CYS A 10 11.177 -2.351 6.353 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.916 -0.196 6.111 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.277 -0.869 4.534 1.00 0.00 H new ATOM 0 HG CYS A 10 10.274 0.420 3.182 1.00 0.00 H new ATOM 199 N GLY A 11 8.244 -1.812 5.260 1.00 0.00 N ATOM 200 CA GLY A 11 6.859 -1.682 5.681 1.00 0.00 C ATOM 201 C GLY A 11 6.397 -0.248 5.875 1.00 0.00 C ATOM 202 O GLY A 11 5.561 0.018 6.736 1.00 0.00 O ATOM 0 H GLY A 11 8.365 -2.173 4.314 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.219 -2.160 4.939 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.723 -2.225 6.616 1.00 0.00 H new ATOM 206 N VAL A 12 6.930 0.679 5.093 1.00 0.00 N ATOM 207 CA VAL A 12 6.473 2.055 5.149 1.00 0.00 C ATOM 208 C VAL A 12 5.364 2.301 4.141 1.00 0.00 C ATOM 209 O VAL A 12 5.367 1.748 3.042 1.00 0.00 O ATOM 210 CB VAL A 12 7.616 3.072 4.927 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.384 2.780 3.662 1.00 0.00 C ATOM 212 CG2 VAL A 12 7.077 4.472 4.844 1.00 0.00 C ATOM 0 H VAL A 12 7.674 0.503 4.418 1.00 0.00 H new ATOM 0 HA VAL A 12 6.087 2.208 6.157 1.00 0.00 H new ATOM 0 HB VAL A 12 8.287 2.980 5.781 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.179 3.516 3.541 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.819 1.783 3.723 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.710 2.830 2.807 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.900 5.170 4.688 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.377 4.544 4.011 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.563 4.720 5.773 1.00 0.00 H new ATOM 222 N LYS A 13 4.417 3.128 4.534 1.00 0.00 N ATOM 223 CA LYS A 13 3.307 3.489 3.672 1.00 0.00 C ATOM 224 C LYS A 13 3.715 4.637 2.757 1.00 0.00 C ATOM 225 O LYS A 13 3.667 5.801 3.147 1.00 0.00 O ATOM 226 CB LYS A 13 2.098 3.895 4.513 1.00 0.00 C ATOM 227 CG LYS A 13 1.635 2.822 5.477 1.00 0.00 C ATOM 228 CD LYS A 13 0.488 3.316 6.344 1.00 0.00 C ATOM 229 CE LYS A 13 0.958 4.315 7.392 1.00 0.00 C ATOM 230 NZ LYS A 13 1.961 3.722 8.315 1.00 0.00 N ATOM 0 H LYS A 13 4.393 3.567 5.454 1.00 0.00 H new ATOM 0 HA LYS A 13 3.037 2.626 3.063 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.345 4.795 5.077 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.274 4.152 3.847 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.318 1.941 4.919 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.467 2.516 6.111 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.270 3.781 5.713 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.015 2.467 6.838 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.390 5.184 6.896 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.101 4.669 7.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.708 3.953 9.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.975 2.689 8.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.902 4.108 8.099 1.00 0.00 H new ATOM 244 N VAL A 14 4.108 4.300 1.537 1.00 0.00 N ATOM 245 CA VAL A 14 4.622 5.295 0.599 1.00 0.00 C ATOM 246 C VAL A 14 3.477 6.048 -0.078 1.00 0.00 C ATOM 247 O VAL A 14 3.677 7.115 -0.652 1.00 0.00 O ATOM 248 CB VAL A 14 5.534 4.676 -0.499 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.879 5.377 -0.535 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.736 3.178 -0.315 1.00 0.00 C ATOM 0 H VAL A 14 4.082 3.348 1.171 1.00 0.00 H new ATOM 0 HA VAL A 14 5.225 5.982 1.193 1.00 0.00 H new ATOM 0 HB VAL A 14 5.021 4.823 -1.450 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.502 4.929 -1.309 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.732 6.435 -0.754 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.370 5.271 0.432 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.380 2.798 -1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.202 2.990 0.652 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.771 2.673 -0.357 1.00 0.00 H new ATOM 260 N GLY A 15 2.276 5.490 0.002 1.00 0.00 N ATOM 261 CA GLY A 15 1.124 6.115 -0.623 1.00 0.00 C ATOM 262 C GLY A 15 -0.034 6.273 0.338 1.00 0.00 C ATOM 263 O GLY A 15 -1.107 5.711 0.119 1.00 0.00 O ATOM 0 H GLY A 15 2.078 4.616 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.409 7.094 -1.009 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.806 5.516 -1.476 1.00 0.00 H new ATOM 515 N THR A 33 -17.502 3.723 8.350 1.00 0.00 N ATOM 516 CA THR A 33 -17.520 5.173 8.482 1.00 0.00 C ATOM 517 C THR A 33 -18.111 5.824 7.238 1.00 0.00 C ATOM 518 O THR A 33 -18.559 5.126 6.325 1.00 0.00 O ATOM 519 CB THR A 33 -16.104 5.737 8.714 1.00 0.00 C ATOM 520 OG1 THR A 33 -15.304 5.538 7.546 1.00 0.00 O ATOM 521 CG2 THR A 33 -15.442 5.065 9.903 1.00 0.00 C ATOM 0 HA THR A 33 -18.141 5.405 9.347 1.00 0.00 H new ATOM 0 HB THR A 33 -16.191 6.804 8.921 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.874 4.658 7.590 1.00 0.00 H new ATOM 0 HG21 THR A 33 -14.444 5.480 10.046 1.00 0.00 H new ATOM 0 HG22 THR A 33 -16.039 5.239 10.798 1.00 0.00 H new ATOM 0 HG23 THR A 33 -15.366 3.993 9.720 1.00 0.00 H new ATOM 529 N ASN A 34 -18.105 7.152 7.195 1.00 0.00 N ATOM 530 CA ASN A 34 -18.553 7.874 6.007 1.00 0.00 C ATOM 531 C ASN A 34 -17.614 7.578 4.842 1.00 0.00 C ATOM 532 O ASN A 34 -18.016 7.607 3.677 1.00 0.00 O ATOM 533 CB ASN A 34 -18.617 9.388 6.261 1.00 0.00 C ATOM 534 CG ASN A 34 -17.248 10.048 6.328 1.00 0.00 C ATOM 535 OD1 ASN A 34 -16.701 10.472 5.308 1.00 0.00 O ATOM 536 ND2 ASN A 34 -16.692 10.150 7.524 1.00 0.00 N ATOM 0 H ASN A 34 -17.797 7.748 7.963 1.00 0.00 H new ATOM 0 HA ASN A 34 -19.559 7.535 5.761 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -19.200 9.857 5.469 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -19.146 9.570 7.197 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -15.778 10.592 7.626 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -17.177 9.787 8.344 1.00 0.00 H new ATOM 543 N GLU A 35 -16.366 7.260 5.175 1.00 0.00 N ATOM 544 CA GLU A 35 -15.356 6.947 4.177 1.00 0.00 C ATOM 545 C GLU A 35 -15.732 5.669 3.451 1.00 0.00 C ATOM 546 O GLU A 35 -15.714 5.603 2.220 1.00 0.00 O ATOM 547 CB GLU A 35 -13.990 6.790 4.844 1.00 0.00 C ATOM 548 CG GLU A 35 -13.714 7.868 5.874 1.00 0.00 C ATOM 549 CD GLU A 35 -12.262 7.929 6.300 1.00 0.00 C ATOM 550 OE1 GLU A 35 -11.900 7.278 7.303 1.00 0.00 O ATOM 551 OE2 GLU A 35 -11.480 8.650 5.646 1.00 0.00 O ATOM 0 H GLU A 35 -16.031 7.213 6.137 1.00 0.00 H new ATOM 0 HA GLU A 35 -15.302 7.763 3.457 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.935 5.813 5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.212 6.815 4.081 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.007 8.835 5.465 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.336 7.691 6.751 1.00 0.00 H new ATOM 558 N GLU A 36 -16.100 4.664 4.228 1.00 0.00 N ATOM 559 CA GLU A 36 -16.547 3.394 3.672 1.00 0.00 C ATOM 560 C GLU A 36 -17.846 3.567 2.894 1.00 0.00 C ATOM 561 O GLU A 36 -18.075 2.892 1.895 1.00 0.00 O ATOM 562 CB GLU A 36 -16.740 2.355 4.772 1.00 0.00 C ATOM 563 CG GLU A 36 -15.441 1.776 5.304 1.00 0.00 C ATOM 564 CD GLU A 36 -14.636 2.771 6.110 1.00 0.00 C ATOM 565 OE1 GLU A 36 -13.642 3.308 5.591 1.00 0.00 O ATOM 566 OE2 GLU A 36 -15.003 3.027 7.269 1.00 0.00 O ATOM 0 H GLU A 36 -16.099 4.701 5.247 1.00 0.00 H new ATOM 0 HA GLU A 36 -15.773 3.043 2.990 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -17.288 2.810 5.597 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.358 1.544 4.388 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -15.664 0.909 5.926 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -14.838 1.422 4.468 1.00 0.00 H new ATOM 573 N ARG A 37 -18.693 4.470 3.372 1.00 0.00 N ATOM 574 CA ARG A 37 -19.950 4.785 2.687 1.00 0.00 C ATOM 575 C ARG A 37 -19.688 5.350 1.292 1.00 0.00 C ATOM 576 O ARG A 37 -20.461 5.123 0.363 1.00 0.00 O ATOM 577 CB ARG A 37 -20.782 5.791 3.489 1.00 0.00 C ATOM 578 CG ARG A 37 -21.230 5.287 4.850 1.00 0.00 C ATOM 579 CD ARG A 37 -22.107 6.309 5.555 1.00 0.00 C ATOM 580 NE ARG A 37 -22.417 5.916 6.929 1.00 0.00 N ATOM 581 CZ ARG A 37 -23.431 6.413 7.638 1.00 0.00 C ATOM 582 NH1 ARG A 37 -24.257 7.298 7.096 1.00 0.00 N ATOM 583 NH2 ARG A 37 -23.620 6.017 8.889 1.00 0.00 N ATOM 0 H ARG A 37 -18.537 4.999 4.230 1.00 0.00 H new ATOM 0 HA ARG A 37 -20.508 3.853 2.598 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -20.198 6.701 3.626 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -21.663 6.062 2.907 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -21.779 4.353 4.732 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -20.357 5.068 5.465 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -21.603 7.276 5.560 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -23.035 6.436 4.997 1.00 0.00 H new ATOM 0 HE ARG A 37 -21.820 5.218 7.373 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -24.118 7.602 6.132 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -25.031 7.675 7.643 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -22.990 5.333 9.308 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -24.395 6.396 9.432 1.00 0.00 H new ATOM 597 N ASN A 38 -18.592 6.080 1.150 1.00 0.00 N ATOM 598 CA ASN A 38 -18.242 6.700 -0.123 1.00 0.00 C ATOM 599 C ASN A 38 -17.740 5.655 -1.119 1.00 0.00 C ATOM 600 O ASN A 38 -18.074 5.696 -2.303 1.00 0.00 O ATOM 601 CB ASN A 38 -17.184 7.786 0.099 1.00 0.00 C ATOM 602 CG ASN A 38 -16.756 8.497 -1.177 1.00 0.00 C ATOM 603 OD1 ASN A 38 -15.603 8.905 -1.305 1.00 0.00 O ATOM 604 ND2 ASN A 38 -17.676 8.686 -2.114 1.00 0.00 N ATOM 0 H ASN A 38 -17.927 6.259 1.902 1.00 0.00 H new ATOM 0 HA ASN A 38 -19.137 7.159 -0.543 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -17.575 8.523 0.801 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -16.307 7.336 0.565 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -17.436 9.183 -2.972 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -18.624 8.335 -1.977 1.00 0.00 H new ATOM 611 N ASP A 39 -16.950 4.710 -0.625 1.00 0.00 N ATOM 612 CA ASP A 39 -16.412 3.636 -1.463 1.00 0.00 C ATOM 613 C ASP A 39 -17.468 2.553 -1.703 1.00 0.00 C ATOM 614 O ASP A 39 -17.295 1.683 -2.551 1.00 0.00 O ATOM 615 CB ASP A 39 -15.151 3.034 -0.828 1.00 0.00 C ATOM 616 CG ASP A 39 -14.442 2.042 -1.741 1.00 0.00 C ATOM 617 OD1 ASP A 39 -14.583 0.818 -1.528 1.00 0.00 O ATOM 618 OD2 ASP A 39 -13.728 2.480 -2.670 1.00 0.00 O ATOM 0 H ASP A 39 -16.665 4.662 0.353 1.00 0.00 H new ATOM 0 HA ASP A 39 -16.138 4.062 -2.428 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -14.462 3.838 -0.569 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -15.422 2.534 0.102 1.00 0.00 H new ATOM 623 N MET A 40 -18.581 2.639 -0.970 1.00 0.00 N ATOM 624 CA MET A 40 -19.645 1.625 -1.011 1.00 0.00 C ATOM 625 C MET A 40 -20.270 1.513 -2.409 1.00 0.00 C ATOM 626 O MET A 40 -21.035 0.583 -2.687 1.00 0.00 O ATOM 627 CB MET A 40 -20.731 1.974 0.018 1.00 0.00 C ATOM 628 CG MET A 40 -21.874 0.969 0.094 1.00 0.00 C ATOM 629 SD MET A 40 -23.286 1.581 1.041 1.00 0.00 S ATOM 630 CE MET A 40 -22.573 1.712 2.678 1.00 0.00 C ATOM 0 H MET A 40 -18.773 3.411 -0.331 1.00 0.00 H new ATOM 0 HA MET A 40 -19.199 0.661 -0.768 1.00 0.00 H new ATOM 0 HB2 MET A 40 -20.269 2.055 1.002 1.00 0.00 H new ATOM 0 HB3 MET A 40 -21.141 2.955 -0.224 1.00 0.00 H new ATOM 0 HG2 MET A 40 -22.200 0.720 -0.916 1.00 0.00 H new ATOM 0 HG3 MET A 40 -21.511 0.047 0.548 1.00 0.00 H new ATOM 0 HE1 MET A 40 -23.214 1.201 3.396 1.00 0.00 H new ATOM 0 HE2 MET A 40 -21.585 1.252 2.682 1.00 0.00 H new ATOM 0 HE3 MET A 40 -22.485 2.763 2.953 1.00 0.00 H new ATOM 761 N VAL A 49 -6.097 -1.521 -4.838 1.00 0.00 N ATOM 762 CA VAL A 49 -4.710 -1.581 -5.244 1.00 0.00 C ATOM 763 C VAL A 49 -3.787 -1.519 -4.041 1.00 0.00 C ATOM 764 O VAL A 49 -3.684 -0.495 -3.374 1.00 0.00 O ATOM 765 CB VAL A 49 -4.364 -0.436 -6.216 1.00 0.00 C ATOM 766 CG1 VAL A 49 -4.361 -0.937 -7.651 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.346 0.723 -6.066 1.00 0.00 C ATOM 0 HA VAL A 49 -4.564 -2.533 -5.755 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.366 -0.075 -5.968 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -4.115 -0.115 -8.323 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.619 -1.728 -7.759 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.347 -1.328 -7.902 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.080 1.518 -6.763 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.356 0.374 -6.282 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.304 1.106 -5.046 1.00 0.00 H new ATOM 777 N HIS A 50 -3.127 -2.627 -3.781 1.00 0.00 N ATOM 778 CA HIS A 50 -2.191 -2.751 -2.677 1.00 0.00 C ATOM 779 C HIS A 50 -0.848 -3.194 -3.244 1.00 0.00 C ATOM 780 O HIS A 50 -0.586 -4.389 -3.388 1.00 0.00 O ATOM 781 CB HIS A 50 -2.715 -3.781 -1.666 1.00 0.00 C ATOM 782 CG HIS A 50 -1.968 -3.837 -0.367 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.564 -3.556 0.841 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.691 -4.186 -0.080 1.00 0.00 C ATOM 785 CE1 HIS A 50 -1.690 -3.729 1.811 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.546 -4.111 1.282 1.00 0.00 N ATOM 0 H HIS A 50 -3.224 -3.478 -4.335 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.078 -1.797 -2.161 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.762 -3.560 -1.456 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.684 -4.768 -2.128 1.00 0.00 H new ATOM 0 HD2 HIS A 50 0.071 -4.470 -0.791 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.880 -3.582 2.864 1.00 0.00 H new ATOM 0 HE2 HIS A 50 0.308 -4.317 1.800 1.00 0.00 H new ATOM 795 N VAL A 51 -0.007 -2.231 -3.573 1.00 0.00 N ATOM 796 CA VAL A 51 1.249 -2.520 -4.248 1.00 0.00 C ATOM 797 C VAL A 51 2.435 -2.365 -3.309 1.00 0.00 C ATOM 798 O VAL A 51 2.483 -1.440 -2.493 1.00 0.00 O ATOM 799 CB VAL A 51 1.452 -1.614 -5.483 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.517 -2.006 -6.610 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.243 -0.164 -5.124 1.00 0.00 C ATOM 0 H VAL A 51 -0.169 -1.242 -3.385 1.00 0.00 H new ATOM 0 HA VAL A 51 1.193 -3.557 -4.578 1.00 0.00 H new ATOM 0 HB VAL A 51 2.479 -1.749 -5.823 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.683 -1.351 -7.465 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.711 -3.038 -6.901 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.516 -1.911 -6.275 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.391 0.455 -6.009 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.229 -0.024 -4.749 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.958 0.127 -4.354 1.00 0.00 H new ATOM 811 N LEU A 52 3.378 -3.286 -3.418 1.00 0.00 N ATOM 812 CA LEU A 52 4.599 -3.229 -2.635 1.00 0.00 C ATOM 813 C LEU A 52 5.724 -2.665 -3.485 1.00 0.00 C ATOM 814 O LEU A 52 6.133 -3.271 -4.479 1.00 0.00 O ATOM 815 CB LEU A 52 4.965 -4.613 -2.088 1.00 0.00 C ATOM 816 CG LEU A 52 4.326 -4.975 -0.741 1.00 0.00 C ATOM 817 CD1 LEU A 52 2.810 -4.883 -0.811 1.00 0.00 C ATOM 818 CD2 LEU A 52 4.750 -6.369 -0.308 1.00 0.00 C ATOM 0 H LEU A 52 3.319 -4.087 -4.046 1.00 0.00 H new ATOM 0 HA LEU A 52 4.440 -2.572 -1.780 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.675 -5.364 -2.823 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.049 -4.670 -1.984 1.00 0.00 H new ATOM 0 HG LEU A 52 4.676 -4.256 -0.000 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.384 -5.145 0.158 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.519 -3.866 -1.072 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.438 -5.572 -1.569 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.287 -6.609 0.649 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.432 -7.095 -1.057 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.835 -6.404 -0.206 1.00 0.00 H new ATOM 830 N THR A 53 6.211 -1.504 -3.093 1.00 0.00 N ATOM 831 CA THR A 53 7.168 -0.764 -3.895 1.00 0.00 C ATOM 832 C THR A 53 8.341 -0.301 -3.036 1.00 0.00 C ATOM 833 O THR A 53 8.393 -0.580 -1.837 1.00 0.00 O ATOM 834 CB THR A 53 6.482 0.452 -4.566 1.00 0.00 C ATOM 835 OG1 THR A 53 7.375 1.106 -5.481 1.00 0.00 O ATOM 836 CG2 THR A 53 6.002 1.450 -3.523 1.00 0.00 C ATOM 0 H THR A 53 5.957 -1.049 -2.216 1.00 0.00 H new ATOM 0 HA THR A 53 7.549 -1.425 -4.674 1.00 0.00 H new ATOM 0 HB THR A 53 5.621 0.077 -5.119 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.919 1.869 -5.894 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.524 2.294 -4.020 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.285 0.966 -2.859 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.852 1.806 -2.941 1.00 0.00 H new ATOM 844 N ILE A 54 9.278 0.393 -3.658 1.00 0.00 N ATOM 845 CA ILE A 54 10.459 0.896 -2.979 1.00 0.00 C ATOM 846 C ILE A 54 10.249 2.339 -2.520 1.00 0.00 C ATOM 847 O ILE A 54 9.886 3.212 -3.315 1.00 0.00 O ATOM 848 CB ILE A 54 11.691 0.816 -3.908 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.217 -0.616 -3.997 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.795 1.738 -3.434 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.096 -0.850 -5.205 1.00 0.00 C ATOM 0 H ILE A 54 9.241 0.624 -4.651 1.00 0.00 H new ATOM 0 HA ILE A 54 10.634 0.273 -2.102 1.00 0.00 H new ATOM 0 HB ILE A 54 11.371 1.136 -4.900 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.782 -0.846 -3.094 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.373 -1.305 -4.030 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.649 1.660 -4.107 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.432 2.766 -3.426 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.100 1.453 -2.427 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.438 -1.885 -5.211 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.527 -0.650 -6.113 1.00 0.00 H new ATOM 0 HD13 ILE A 54 13.958 -0.184 -5.163 1.00 0.00 H new ATOM 863 N CYS A 55 10.457 2.578 -1.230 1.00 0.00 N ATOM 864 CA CYS A 55 10.383 3.926 -0.685 1.00 0.00 C ATOM 865 C CYS A 55 11.695 4.662 -0.917 1.00 0.00 C ATOM 866 O CYS A 55 12.666 4.067 -1.394 1.00 0.00 O ATOM 867 CB CYS A 55 10.074 3.896 0.815 1.00 0.00 C ATOM 868 SG CYS A 55 11.451 3.331 1.850 1.00 0.00 S ATOM 0 H CYS A 55 10.678 1.856 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 55 9.577 4.450 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.782 4.897 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.217 3.245 0.984 1.00 0.00 H new ATOM 0 HG CYS A 55 11.021 2.443 2.697 1.00 0.00 H new ATOM 873 N GLU A 56 11.733 5.936 -0.557 1.00 0.00 N ATOM 874 CA GLU A 56 12.941 6.734 -0.689 1.00 0.00 C ATOM 875 C GLU A 56 14.093 6.067 0.063 1.00 0.00 C ATOM 876 O GLU A 56 15.199 5.927 -0.463 1.00 0.00 O ATOM 877 CB GLU A 56 12.697 8.139 -0.139 1.00 0.00 C ATOM 878 CG GLU A 56 13.869 9.080 -0.328 1.00 0.00 C ATOM 879 CD GLU A 56 13.704 10.362 0.454 1.00 0.00 C ATOM 880 OE1 GLU A 56 14.139 10.401 1.623 1.00 0.00 O ATOM 881 OE2 GLU A 56 13.145 11.333 -0.092 1.00 0.00 O ATOM 0 H GLU A 56 10.936 6.441 -0.169 1.00 0.00 H new ATOM 0 HA GLU A 56 13.206 6.808 -1.744 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.820 8.563 -0.627 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.467 8.068 0.924 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.787 8.582 -0.016 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.978 9.314 -1.387 1.00 0.00 H new ATOM 888 N ASP A 57 13.795 5.629 1.284 1.00 0.00 N ATOM 889 CA ASP A 57 14.770 4.962 2.144 1.00 0.00 C ATOM 890 C ASP A 57 15.361 3.719 1.484 1.00 0.00 C ATOM 891 O ASP A 57 16.580 3.557 1.441 1.00 0.00 O ATOM 892 CB ASP A 57 14.118 4.589 3.481 1.00 0.00 C ATOM 893 CG ASP A 57 14.901 3.539 4.249 1.00 0.00 C ATOM 894 OD1 ASP A 57 15.971 3.865 4.802 1.00 0.00 O ATOM 895 OD2 ASP A 57 14.442 2.378 4.306 1.00 0.00 O ATOM 0 H ASP A 57 12.871 5.726 1.705 1.00 0.00 H new ATOM 0 HA ASP A 57 15.589 5.660 2.317 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.022 5.485 4.095 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.109 4.220 3.297 1.00 0.00 H new ATOM 900 N CYS A 58 14.510 2.850 0.953 1.00 0.00 N ATOM 901 CA CYS A 58 14.994 1.601 0.381 1.00 0.00 C ATOM 902 C CYS A 58 15.696 1.844 -0.954 1.00 0.00 C ATOM 903 O CYS A 58 16.657 1.165 -1.268 1.00 0.00 O ATOM 904 CB CYS A 58 13.875 0.558 0.252 1.00 0.00 C ATOM 905 SG CYS A 58 13.207 0.016 1.849 1.00 0.00 S ATOM 0 H CYS A 58 13.500 2.983 0.906 1.00 0.00 H new ATOM 0 HA CYS A 58 15.730 1.189 1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.067 0.976 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.257 -0.309 -0.287 1.00 0.00 H new ATOM 0 HG CYS A 58 11.909 -0.008 1.790 1.00 0.00 H new ATOM 910 N GLN A 59 15.214 2.807 -1.733 1.00 0.00 N ATOM 911 CA GLN A 59 15.916 3.260 -2.931 1.00 0.00 C ATOM 912 C GLN A 59 17.334 3.698 -2.568 1.00 0.00 C ATOM 913 O GLN A 59 18.277 3.454 -3.301 1.00 0.00 O ATOM 914 CB GLN A 59 15.136 4.415 -3.569 1.00 0.00 C ATOM 915 CG GLN A 59 15.441 4.728 -5.042 1.00 0.00 C ATOM 916 CD GLN A 59 16.902 5.009 -5.348 1.00 0.00 C ATOM 917 OE1 GLN A 59 17.647 4.120 -5.760 1.00 0.00 O ATOM 918 NE2 GLN A 59 17.324 6.246 -5.134 1.00 0.00 N ATOM 0 H GLN A 59 14.334 3.292 -1.555 1.00 0.00 H new ATOM 0 HA GLN A 59 15.985 2.443 -3.649 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.072 4.195 -3.482 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.324 5.316 -2.985 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.113 3.887 -5.652 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.849 5.592 -5.345 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.675 6.954 -4.792 1.00 0.00 H new ATOM 0 HE22 GLN A 59 18.298 6.490 -5.311 1.00 0.00 H new ATOM 927 N GLU A 60 17.506 4.338 -1.434 1.00 0.00 N ATOM 928 CA GLU A 60 18.819 4.731 -1.033 1.00 0.00 C ATOM 929 C GLU A 60 19.610 3.550 -0.488 1.00 0.00 C ATOM 930 O GLU A 60 20.824 3.478 -0.658 1.00 0.00 O ATOM 931 CB GLU A 60 18.719 5.837 -0.013 1.00 0.00 C ATOM 932 CG GLU A 60 18.358 7.181 -0.599 1.00 0.00 C ATOM 933 CD GLU A 60 18.398 8.301 0.419 1.00 0.00 C ATOM 934 OE1 GLU A 60 19.356 9.102 0.386 1.00 0.00 O ATOM 935 OE2 GLU A 60 17.475 8.391 1.256 1.00 0.00 O ATOM 0 H GLU A 60 16.759 4.591 -0.787 1.00 0.00 H new ATOM 0 HA GLU A 60 19.359 5.099 -1.906 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.971 5.564 0.732 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.672 5.924 0.509 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.045 7.413 -1.413 1.00 0.00 H new ATOM 0 HG3 GLU A 60 17.359 7.126 -1.031 1.00 0.00 H new ATOM 942 N ALA A 61 18.919 2.629 0.159 1.00 0.00 N ATOM 943 CA ALA A 61 19.500 1.339 0.501 1.00 0.00 C ATOM 944 C ALA A 61 20.003 0.679 -0.775 1.00 0.00 C ATOM 945 O ALA A 61 20.973 -0.075 -0.781 1.00 0.00 O ATOM 946 CB ALA A 61 18.470 0.464 1.200 1.00 0.00 C ATOM 0 H ALA A 61 17.952 2.749 0.460 1.00 0.00 H new ATOM 0 HA ALA A 61 20.335 1.476 1.188 1.00 0.00 H new ATOM 0 HB1 ALA A 61 18.919 -0.497 1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 61 18.134 0.956 2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 61 17.618 0.306 0.539 1.00 0.00 H new ATOM 952 N LEU A 62 19.311 1.007 -1.852 1.00 0.00 N ATOM 953 CA LEU A 62 19.583 0.485 -3.184 1.00 0.00 C ATOM 954 C LEU A 62 20.794 1.166 -3.814 1.00 0.00 C ATOM 955 O LEU A 62 21.776 0.525 -4.185 1.00 0.00 O ATOM 956 CB LEU A 62 18.374 0.769 -4.078 1.00 0.00 C ATOM 957 CG LEU A 62 17.154 -0.160 -3.971 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.830 -0.777 -5.316 1.00 0.00 C ATOM 959 CD2 LEU A 62 17.351 -1.241 -2.924 1.00 0.00 C ATOM 0 H LEU A 62 18.526 1.658 -1.826 1.00 0.00 H new ATOM 0 HA LEU A 62 19.780 -0.583 -3.095 1.00 0.00 H new ATOM 0 HB2 LEU A 62 18.038 1.785 -3.870 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.715 0.752 -5.113 1.00 0.00 H new ATOM 0 HG LEU A 62 16.310 0.453 -3.653 1.00 0.00 H new ATOM 0 HD11 LEU A 62 15.963 -1.431 -5.217 1.00 0.00 H new ATOM 0 HD12 LEU A 62 16.609 0.012 -6.035 1.00 0.00 H new ATOM 0 HD13 LEU A 62 17.684 -1.357 -5.665 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.464 -1.874 -2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 62 18.218 -1.848 -3.186 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.512 -0.779 -1.950 1.00 0.00 H new ATOM 971 N ASP A 63 20.694 2.475 -3.949 1.00 0.00 N ATOM 972 CA ASP A 63 21.696 3.262 -4.654 1.00 0.00 C ATOM 973 C ASP A 63 22.996 3.399 -3.855 1.00 0.00 C ATOM 974 O ASP A 63 24.074 3.538 -4.434 1.00 0.00 O ATOM 975 CB ASP A 63 21.116 4.637 -5.019 1.00 0.00 C ATOM 976 CG ASP A 63 22.150 5.571 -5.618 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.600 5.314 -6.754 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.496 6.580 -4.970 1.00 0.00 O ATOM 0 H ASP A 63 19.920 3.024 -3.575 1.00 0.00 H new ATOM 0 HA ASP A 63 21.955 2.732 -5.571 1.00 0.00 H new ATOM 0 HB2 ASP A 63 20.299 4.505 -5.728 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.692 5.096 -4.126 1.00 0.00 H new