USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 322 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 22 CYS SG : rot 125:sc= -0.141 USER MOD Set 1.2: A 25 CYS SG : rot 104:sc= 0.203 USER MOD Set 1.3: A 40 HIS :FLIP no HE2:sc= -0.158 F(o=-5.7,f=-0.25) USER MOD Set 1.4: A 42 HIS : no HE2:sc= 0.0235 K(o=-0.25,f=-1.6) USER MOD Set 1.5: A 44 MET CE :methyl -148:sc= -0.177 (180deg=-0.779) USER MOD Set 2.1: A 9 CYS SG : rot 152:sc= 1.84 USER MOD Set 2.2: A 12 CYS SG : rot 72:sc= 1.07 USER MOD Set 2.3: A 31 CYS SG : rot -126:sc= 0.969 USER MOD Set 2.4: A 33 ASN : amide:sc= -0.241 X(o=6.9,f=6.8) USER MOD Set 2.5: A 34 CYS SG : rot 123:sc= 1.02 USER MOD Set 2.6: A 38 LYS NZ :NH3+ 160:sc= 2.27 (180deg=1.13) USER MOD Set 3.1: A 23 THR OG1 : rot 0:sc= 1.51 USER MOD Set 3.2: A 43 LYS NZ :NH3+ -166:sc= 0.904 (180deg=0.675) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 85:sc= 1.14 USER MOD Single : A 10 ASN : amide:sc= 1.53 K(o=1.5,f=-1.1) USER MOD Single : A 13 LYS NZ :NH3+ 168:sc= 0.528 (180deg=0.184) USER MOD Single : A 14 HIS : no HD1:sc= -0.011 K(o=-0.011,f=-2.1!) USER MOD Single : A 15 HIS : no HD1:sc= -0.417 X(o=-0.42,f=-0.0033) USER MOD Single : A 18 THR OG1 : rot 87:sc= 1.14 USER MOD Single : A 21 HIS : no HD1:sc= -0.906! C(o=-0.91!,f=-7.6!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0.94 K(o=0.94,f=0) USER MOD Single : A 37 THR OG1 : rot -72:sc= 1.11 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -42:sc= 0.502 USER MOD Single : A 46 LYS NZ :NH3+ 157:sc= 0.873 (180deg=0.391) USER MOD ----------------------------------------------------------------- ATOM 83 N VAL A 6 -4.311 1.295 -6.291 1.00 10.00 N ATOM 84 CA VAL A 6 -3.027 1.828 -5.884 1.00 10.00 C ATOM 85 C VAL A 6 -1.998 0.999 -6.646 1.00 10.00 C ATOM 86 O VAL A 6 -2.267 -0.134 -7.034 1.00 10.00 O ATOM 87 CB VAL A 6 -2.953 1.739 -4.344 1.00 10.00 C ATOM 88 CG1 VAL A 6 -1.535 1.589 -3.805 1.00 10.00 C ATOM 89 CG2 VAL A 6 -3.577 2.985 -3.714 1.00 10.00 C ATOM 0 HA VAL A 6 -2.850 2.878 -6.119 1.00 10.00 H new ATOM 0 HB VAL A 6 -3.505 0.838 -4.074 1.00 10.00 H new ATOM 0 HG11 VAL A 6 -1.563 1.533 -2.717 1.00 10.00 H new ATOM 0 HG12 VAL A 6 -1.089 0.678 -4.204 1.00 10.00 H new ATOM 0 HG13 VAL A 6 -0.938 2.449 -4.109 1.00 10.00 H new ATOM 0 HG21 VAL A 6 -3.519 2.911 -2.628 1.00 10.00 H new ATOM 0 HG22 VAL A 6 -3.036 3.871 -4.047 1.00 10.00 H new ATOM 0 HG23 VAL A 6 -4.621 3.062 -4.017 1.00 10.00 H new ATOM 99 N TYR A 7 -0.835 1.582 -6.908 1.00 10.00 N ATOM 100 CA TYR A 7 0.232 1.018 -7.701 1.00 10.00 C ATOM 101 C TYR A 7 1.543 1.604 -7.222 1.00 10.00 C ATOM 102 O TYR A 7 1.545 2.376 -6.270 1.00 10.00 O ATOM 103 CB TYR A 7 -0.030 1.462 -9.145 1.00 10.00 C ATOM 104 CG TYR A 7 -1.367 1.009 -9.700 1.00 10.00 C ATOM 105 CD1 TYR A 7 -1.609 -0.344 -9.972 1.00 10.00 C ATOM 106 CD2 TYR A 7 -2.437 1.919 -9.631 1.00 10.00 C ATOM 107 CE1 TYR A 7 -2.928 -0.808 -10.072 1.00 10.00 C ATOM 108 CE2 TYR A 7 -3.753 1.455 -9.707 1.00 10.00 C ATOM 109 CZ TYR A 7 -4.002 0.086 -9.900 1.00 10.00 C ATOM 110 OH TYR A 7 -5.279 -0.373 -9.857 1.00 10.00 O ATOM 0 H TYR A 7 -0.606 2.510 -6.551 1.00 10.00 H new ATOM 0 HA TYR A 7 0.276 -0.068 -7.623 1.00 10.00 H new ATOM 0 HB2 TYR A 7 0.022 2.550 -9.194 1.00 10.00 H new ATOM 0 HB3 TYR A 7 0.765 1.076 -9.782 1.00 10.00 H new ATOM 0 HD1 TYR A 7 -0.783 -1.027 -10.104 1.00 10.00 H new ATOM 0 HD2 TYR A 7 -2.242 2.975 -9.519 1.00 10.00 H new ATOM 0 HE1 TYR A 7 -3.120 -1.850 -10.281 1.00 10.00 H new ATOM 0 HE2 TYR A 7 -4.577 2.147 -9.618 1.00 10.00 H new ATOM 0 HH TYR A 7 -5.893 0.380 -9.732 1.00 10.00 H new ATOM 120 N THR A 8 2.647 1.367 -7.916 1.00 10.00 N ATOM 121 CA THR A 8 3.916 2.012 -7.631 1.00 10.00 C ATOM 122 C THR A 8 4.378 2.749 -8.888 1.00 10.00 C ATOM 123 O THR A 8 3.779 2.590 -9.957 1.00 10.00 O ATOM 124 CB THR A 8 4.953 0.958 -7.192 1.00 10.00 C ATOM 125 OG1 THR A 8 4.690 -0.327 -7.733 1.00 10.00 O ATOM 126 CG2 THR A 8 5.010 0.835 -5.668 1.00 10.00 C ATOM 0 H THR A 8 2.685 0.715 -8.700 1.00 10.00 H new ATOM 0 HA THR A 8 3.805 2.728 -6.817 1.00 10.00 H new ATOM 0 HB THR A 8 5.910 1.311 -7.577 1.00 10.00 H new ATOM 0 HG1 THR A 8 5.079 -0.390 -8.630 1.00 10.00 H new ATOM 0 HG21 THR A 8 5.750 0.084 -5.391 1.00 10.00 H new ATOM 0 HG22 THR A 8 5.289 1.796 -5.236 1.00 10.00 H new ATOM 0 HG23 THR A 8 4.032 0.537 -5.290 1.00 10.00 H new ATOM 134 N CYS A 9 5.451 3.518 -8.739 1.00 10.00 N ATOM 135 CA CYS A 9 6.221 4.119 -9.816 1.00 10.00 C ATOM 136 C CYS A 9 7.530 3.403 -9.582 1.00 10.00 C ATOM 137 O CYS A 9 8.189 3.688 -8.586 1.00 10.00 O ATOM 138 CB CYS A 9 6.469 5.616 -9.681 1.00 10.00 C ATOM 139 SG CYS A 9 7.669 6.062 -10.972 1.00 10.00 S ATOM 0 H CYS A 9 5.824 3.749 -7.818 1.00 10.00 H new ATOM 0 HA CYS A 9 5.729 4.025 -10.784 1.00 10.00 H new ATOM 0 HB2 CYS A 9 5.541 6.175 -9.804 1.00 10.00 H new ATOM 0 HB3 CYS A 9 6.857 5.857 -8.691 1.00 10.00 H new ATOM 0 HG CYS A 9 7.491 7.302 -11.320 1.00 10.00 H new ATOM 144 N ASN A 10 7.947 2.499 -10.461 1.00 10.00 N ATOM 145 CA ASN A 10 9.186 1.767 -10.311 1.00 10.00 C ATOM 146 C ASN A 10 10.401 2.664 -10.535 1.00 10.00 C ATOM 147 O ASN A 10 11.541 2.177 -10.506 1.00 10.00 O ATOM 148 CB ASN A 10 9.214 0.459 -11.091 1.00 10.00 C ATOM 149 CG ASN A 10 10.248 -0.479 -10.481 1.00 10.00 C ATOM 150 OD1 ASN A 10 10.308 -0.683 -9.272 1.00 10.00 O ATOM 151 ND2 ASN A 10 11.114 -1.049 -11.286 1.00 10.00 N ATOM 0 H ASN A 10 7.425 2.256 -11.303 1.00 10.00 H new ATOM 0 HA ASN A 10 9.244 1.447 -9.271 1.00 10.00 H new ATOM 0 HB2 ASN A 10 8.229 -0.008 -11.073 1.00 10.00 H new ATOM 0 HB3 ASN A 10 9.456 0.652 -12.136 1.00 10.00 H new ATOM 0 HD21 ASN A 10 11.836 -1.661 -10.907 1.00 10.00 H new ATOM 0 HD22 ASN A 10 11.064 -0.880 -12.291 1.00 10.00 H new ATOM 158 N GLU A 11 10.199 3.978 -10.678 1.00 10.00 N ATOM 159 CA GLU A 11 11.255 4.947 -10.669 1.00 10.00 C ATOM 160 C GLU A 11 11.275 5.687 -9.339 1.00 10.00 C ATOM 161 O GLU A 11 12.366 5.962 -8.844 1.00 10.00 O ATOM 162 CB GLU A 11 11.269 5.883 -11.861 1.00 10.00 C ATOM 163 CG GLU A 11 12.369 5.417 -12.832 1.00 10.00 C ATOM 164 CD GLU A 11 13.765 5.632 -12.212 1.00 10.00 C ATOM 165 OE1 GLU A 11 14.240 4.723 -11.480 1.00 10.00 O ATOM 166 OE2 GLU A 11 14.289 6.751 -12.414 1.00 10.00 O ATOM 0 H GLU A 11 9.273 4.387 -10.804 1.00 10.00 H new ATOM 0 HA GLU A 11 12.186 4.390 -10.775 1.00 10.00 H new ATOM 0 HB2 GLU A 11 10.299 5.879 -12.357 1.00 10.00 H new ATOM 0 HB3 GLU A 11 11.458 6.907 -11.537 1.00 10.00 H new ATOM 0 HG2 GLU A 11 12.229 4.363 -13.070 1.00 10.00 H new ATOM 0 HG3 GLU A 11 12.292 5.968 -13.769 1.00 10.00 H new ATOM 173 N CYS A 12 10.121 5.881 -8.699 1.00 10.00 N ATOM 174 CA CYS A 12 10.099 6.489 -7.373 1.00 10.00 C ATOM 175 C CYS A 12 10.214 5.407 -6.281 1.00 10.00 C ATOM 176 O CYS A 12 10.535 5.714 -5.142 1.00 10.00 O ATOM 177 CB CYS A 12 8.815 7.300 -7.199 1.00 10.00 C ATOM 178 SG CYS A 12 8.494 8.526 -8.503 1.00 10.00 S ATOM 0 H CYS A 12 9.205 5.630 -9.071 1.00 10.00 H new ATOM 0 HA CYS A 12 10.953 7.159 -7.274 1.00 10.00 H new ATOM 0 HB2 CYS A 12 7.972 6.611 -7.154 1.00 10.00 H new ATOM 0 HB3 CYS A 12 8.857 7.816 -6.240 1.00 10.00 H new ATOM 0 HG CYS A 12 8.152 7.915 -9.598 1.00 10.00 H new ATOM 183 N LYS A 13 9.910 4.138 -6.616 1.00 10.00 N ATOM 184 CA LYS A 13 9.783 3.002 -5.682 1.00 10.00 C ATOM 185 C LYS A 13 8.837 3.439 -4.559 1.00 10.00 C ATOM 186 O LYS A 13 9.032 3.139 -3.392 1.00 10.00 O ATOM 187 CB LYS A 13 11.178 2.520 -5.208 1.00 10.00 C ATOM 188 CG LYS A 13 11.935 1.479 -6.047 1.00 10.00 C ATOM 189 CD LYS A 13 12.250 1.784 -7.522 1.00 10.00 C ATOM 190 CE LYS A 13 12.717 3.217 -7.799 1.00 10.00 C ATOM 191 NZ LYS A 13 13.652 3.358 -8.942 1.00 10.00 N ATOM 0 H LYS A 13 9.739 3.865 -7.584 1.00 10.00 H new ATOM 0 HA LYS A 13 9.348 2.125 -6.161 1.00 10.00 H new ATOM 0 HB2 LYS A 13 11.817 3.399 -5.121 1.00 10.00 H new ATOM 0 HB3 LYS A 13 11.060 2.111 -4.205 1.00 10.00 H new ATOM 0 HG2 LYS A 13 12.881 1.279 -5.545 1.00 10.00 H new ATOM 0 HG3 LYS A 13 11.358 0.554 -6.020 1.00 10.00 H new ATOM 0 HD2 LYS A 13 13.021 1.094 -7.864 1.00 10.00 H new ATOM 0 HD3 LYS A 13 11.358 1.586 -8.117 1.00 10.00 H new ATOM 0 HE2 LYS A 13 11.842 3.840 -7.985 1.00 10.00 H new ATOM 0 HE3 LYS A 13 13.200 3.606 -6.903 1.00 10.00 H new ATOM 0 HZ1 LYS A 13 13.755 4.364 -9.184 1.00 10.00 H new ATOM 0 HZ2 LYS A 13 14.580 2.968 -8.681 1.00 10.00 H new ATOM 0 HZ3 LYS A 13 13.277 2.841 -9.763 1.00 10.00 H new ATOM 205 N HIS A 14 7.803 4.189 -4.956 1.00 10.00 N ATOM 206 CA HIS A 14 6.812 4.793 -4.091 1.00 10.00 C ATOM 207 C HIS A 14 5.447 4.504 -4.698 1.00 10.00 C ATOM 208 O HIS A 14 5.335 4.181 -5.889 1.00 10.00 O ATOM 209 CB HIS A 14 7.094 6.294 -3.987 1.00 10.00 C ATOM 210 CG HIS A 14 6.046 7.032 -3.201 1.00 10.00 C ATOM 211 ND1 HIS A 14 5.528 6.642 -1.965 1.00 10.00 N ATOM 212 CD2 HIS A 14 5.317 8.083 -3.672 1.00 10.00 C ATOM 213 CE1 HIS A 14 4.491 7.465 -1.730 1.00 10.00 C ATOM 214 NE2 HIS A 14 4.342 8.330 -2.746 1.00 10.00 N ATOM 0 H HIS A 14 7.636 4.395 -5.941 1.00 10.00 H new ATOM 0 HA HIS A 14 6.843 4.387 -3.080 1.00 10.00 H new ATOM 0 HB2 HIS A 14 8.066 6.444 -3.518 1.00 10.00 H new ATOM 0 HB3 HIS A 14 7.155 6.718 -4.989 1.00 10.00 H new ATOM 0 HD2 HIS A 14 5.478 8.617 -4.597 1.00 10.00 H new ATOM 0 HE1 HIS A 14 3.867 7.435 -0.849 1.00 10.00 H new ATOM 0 HE2 HIS A 14 3.623 9.050 -2.815 1.00 10.00 H new ATOM 222 N HIS A 15 4.421 4.579 -3.847 1.00 10.00 N ATOM 223 CA HIS A 15 3.038 4.306 -4.157 1.00 10.00 C ATOM 224 C HIS A 15 2.401 5.466 -4.914 1.00 10.00 C ATOM 225 O HIS A 15 2.683 6.629 -4.637 1.00 10.00 O ATOM 226 CB HIS A 15 2.233 4.017 -2.868 1.00 10.00 C ATOM 227 CG HIS A 15 2.240 2.565 -2.462 1.00 10.00 C ATOM 228 ND1 HIS A 15 2.735 2.062 -1.257 1.00 10.00 N ATOM 229 CD2 HIS A 15 1.620 1.558 -3.130 1.00 10.00 C ATOM 230 CE1 HIS A 15 2.361 0.768 -1.230 1.00 10.00 C ATOM 231 NE2 HIS A 15 1.681 0.441 -2.336 1.00 10.00 N ATOM 0 H HIS A 15 4.553 4.848 -2.872 1.00 10.00 H new ATOM 0 HA HIS A 15 3.015 3.423 -4.795 1.00 10.00 H new ATOM 0 HB2 HIS A 15 2.642 4.615 -2.053 1.00 10.00 H new ATOM 0 HB3 HIS A 15 1.202 4.339 -3.014 1.00 10.00 H new ATOM 0 HD2 HIS A 15 1.163 1.624 -4.106 1.00 10.00 H new ATOM 0 HE1 HIS A 15 2.581 0.085 -0.423 1.00 10.00 H new ATOM 0 HE2 HIS A 15 1.281 -0.473 -2.549 1.00 10.00 H new ATOM 239 N VAL A 16 1.511 5.117 -5.841 1.00 10.00 N ATOM 240 CA VAL A 16 0.781 5.992 -6.740 1.00 10.00 C ATOM 241 C VAL A 16 -0.653 5.439 -6.837 1.00 10.00 C ATOM 242 O VAL A 16 -0.933 4.339 -6.357 1.00 10.00 O ATOM 243 CB VAL A 16 1.543 6.077 -8.106 1.00 10.00 C ATOM 244 CG1 VAL A 16 3.059 6.301 -7.956 1.00 10.00 C ATOM 245 CG2 VAL A 16 1.378 4.832 -8.990 1.00 10.00 C ATOM 0 H VAL A 16 1.267 4.138 -5.990 1.00 10.00 H new ATOM 0 HA VAL A 16 0.715 7.020 -6.383 1.00 10.00 H new ATOM 0 HB VAL A 16 1.074 6.940 -8.579 1.00 10.00 H new ATOM 0 HG11 VAL A 16 3.519 6.349 -8.943 1.00 10.00 H new ATOM 0 HG12 VAL A 16 3.238 7.237 -7.426 1.00 10.00 H new ATOM 0 HG13 VAL A 16 3.495 5.476 -7.393 1.00 10.00 H new ATOM 0 HG21 VAL A 16 1.935 4.968 -9.917 1.00 10.00 H new ATOM 0 HG22 VAL A 16 1.760 3.958 -8.462 1.00 10.00 H new ATOM 0 HG23 VAL A 16 0.322 4.686 -9.219 1.00 10.00 H new ATOM 255 N GLU A 17 -1.576 6.160 -7.480 1.00 10.00 N ATOM 256 CA GLU A 17 -2.956 5.724 -7.679 1.00 10.00 C ATOM 257 C GLU A 17 -3.206 5.438 -9.173 1.00 10.00 C ATOM 258 O GLU A 17 -4.114 4.700 -9.542 1.00 10.00 O ATOM 259 CB GLU A 17 -3.935 6.746 -7.049 1.00 10.00 C ATOM 260 CG GLU A 17 -3.555 8.245 -7.199 1.00 10.00 C ATOM 261 CD GLU A 17 -3.322 8.556 -8.656 1.00 10.00 C ATOM 262 OE1 GLU A 17 -4.323 8.557 -9.405 1.00 10.00 O ATOM 263 OE2 GLU A 17 -2.125 8.634 -9.017 1.00 10.00 O ATOM 0 H GLU A 17 -1.380 7.077 -7.882 1.00 10.00 H new ATOM 0 HA GLU A 17 -3.139 4.783 -7.160 1.00 10.00 H new ATOM 0 HB2 GLU A 17 -4.919 6.596 -7.494 1.00 10.00 H new ATOM 0 HB3 GLU A 17 -4.028 6.521 -5.986 1.00 10.00 H new ATOM 0 HG2 GLU A 17 -4.351 8.875 -6.803 1.00 10.00 H new ATOM 0 HG3 GLU A 17 -2.658 8.464 -6.620 1.00 10.00 H new ATOM 270 N THR A 18 -2.390 5.990 -10.060 1.00 10.00 N ATOM 271 CA THR A 18 -2.439 5.832 -11.496 1.00 10.00 C ATOM 272 C THR A 18 -0.999 5.603 -11.950 1.00 10.00 C ATOM 273 O THR A 18 -0.074 6.270 -11.480 1.00 10.00 O ATOM 274 CB THR A 18 -3.085 7.109 -12.089 1.00 10.00 C ATOM 275 OG1 THR A 18 -4.404 7.271 -11.588 1.00 10.00 O ATOM 276 CG2 THR A 18 -3.195 7.078 -13.612 1.00 10.00 C ATOM 0 H THR A 18 -1.626 6.601 -9.769 1.00 10.00 H new ATOM 0 HA THR A 18 -3.041 4.989 -11.833 1.00 10.00 H new ATOM 0 HB THR A 18 -2.430 7.929 -11.795 1.00 10.00 H new ATOM 0 HG1 THR A 18 -4.374 7.767 -10.743 1.00 10.00 H new ATOM 0 HG21 THR A 18 -3.656 8.002 -13.962 1.00 10.00 H new ATOM 0 HG22 THR A 18 -2.200 6.981 -14.047 1.00 10.00 H new ATOM 0 HG23 THR A 18 -3.808 6.229 -13.915 1.00 10.00 H new ATOM 284 N ARG A 19 -0.760 4.653 -12.867 1.00 10.00 N ATOM 285 CA ARG A 19 0.596 4.371 -13.371 1.00 10.00 C ATOM 286 C ARG A 19 0.550 3.945 -14.819 1.00 10.00 C ATOM 287 O ARG A 19 -0.483 3.508 -15.331 1.00 10.00 O ATOM 288 CB ARG A 19 1.303 3.222 -12.561 1.00 10.00 C ATOM 289 CG ARG A 19 0.785 1.807 -12.906 1.00 10.00 C ATOM 290 CD ARG A 19 1.509 0.601 -12.301 1.00 10.00 C ATOM 291 NE ARG A 19 0.569 -0.531 -12.224 1.00 10.00 N ATOM 292 CZ ARG A 19 0.815 -1.827 -12.491 1.00 10.00 C ATOM 293 NH1 ARG A 19 2.048 -2.292 -12.517 1.00 10.00 N ATOM 294 NH2 ARG A 19 -0.165 -2.675 -12.786 1.00 10.00 N ATOM 0 H ARG A 19 -1.487 4.066 -13.276 1.00 10.00 H new ATOM 0 HA ARG A 19 1.161 5.296 -13.256 1.00 10.00 H new ATOM 0 HB2 ARG A 19 2.376 3.263 -12.751 1.00 10.00 H new ATOM 0 HB3 ARG A 19 1.161 3.401 -11.495 1.00 10.00 H new ATOM 0 HG2 ARG A 19 -0.261 1.753 -12.603 1.00 10.00 H new ATOM 0 HG3 ARG A 19 0.809 1.699 -13.990 1.00 10.00 H new ATOM 0 HD2 ARG A 19 2.371 0.334 -12.912 1.00 10.00 H new ATOM 0 HD3 ARG A 19 1.885 0.847 -11.308 1.00 10.00 H new ATOM 0 HE ARG A 19 -0.382 -0.305 -11.933 1.00 10.00 H new ATOM 0 HH11 ARG A 19 2.833 -1.667 -12.333 1.00 10.00 H new ATOM 0 HH12 ARG A 19 2.217 -3.277 -12.721 1.00 10.00 H new ATOM 0 HH21 ARG A 19 -1.131 -2.348 -12.814 1.00 10.00 H new ATOM 0 HH22 ARG A 19 0.049 -3.652 -12.984 1.00 10.00 H new ATOM 308 N TRP A 20 1.723 3.925 -15.412 1.00 10.00 N ATOM 309 CA TRP A 20 2.055 3.351 -16.692 1.00 10.00 C ATOM 310 C TRP A 20 2.711 2.052 -16.234 1.00 10.00 C ATOM 311 O TRP A 20 3.443 2.067 -15.234 1.00 10.00 O ATOM 312 CB TRP A 20 2.967 4.318 -17.438 1.00 10.00 C ATOM 313 CG TRP A 20 2.301 5.633 -17.738 1.00 10.00 C ATOM 314 CD1 TRP A 20 2.225 6.677 -16.881 1.00 10.00 C ATOM 315 CD2 TRP A 20 1.482 6.020 -18.883 1.00 10.00 C ATOM 316 NE1 TRP A 20 1.420 7.648 -17.419 1.00 10.00 N ATOM 317 CE2 TRP A 20 0.897 7.283 -18.622 1.00 10.00 C ATOM 318 CE3 TRP A 20 1.157 5.402 -20.106 1.00 10.00 C ATOM 319 CZ2 TRP A 20 -0.016 7.890 -19.488 1.00 10.00 C ATOM 320 CZ3 TRP A 20 0.283 6.034 -21.015 1.00 10.00 C ATOM 321 CH2 TRP A 20 -0.310 7.279 -20.723 1.00 10.00 C ATOM 0 H TRP A 20 2.539 4.348 -14.969 1.00 10.00 H new ATOM 0 HA TRP A 20 1.247 3.168 -17.400 1.00 10.00 H new ATOM 0 HB2 TRP A 20 3.863 4.497 -16.844 1.00 10.00 H new ATOM 0 HB3 TRP A 20 3.290 3.858 -18.372 1.00 10.00 H new ATOM 0 HD1 TRP A 20 2.721 6.736 -15.923 1.00 10.00 H new ATOM 0 HE1 TRP A 20 1.234 8.544 -16.968 1.00 10.00 H new ATOM 0 HE3 TRP A 20 1.580 4.438 -20.349 1.00 10.00 H new ATOM 0 HZ2 TRP A 20 -0.492 8.820 -19.213 1.00 10.00 H new ATOM 0 HZ3 TRP A 20 0.063 5.553 -21.957 1.00 10.00 H new ATOM 0 HH2 TRP A 20 -0.974 7.754 -21.430 1.00 10.00 H new ATOM 332 N HIS A 21 2.454 0.944 -16.904 1.00 10.00 N ATOM 333 CA HIS A 21 2.946 -0.362 -16.463 1.00 10.00 C ATOM 334 C HIS A 21 3.474 -1.127 -17.657 1.00 10.00 C ATOM 335 O HIS A 21 2.738 -1.380 -18.602 1.00 10.00 O ATOM 336 CB HIS A 21 1.797 -1.097 -15.752 1.00 10.00 C ATOM 337 CG HIS A 21 1.804 -2.618 -15.739 1.00 10.00 C ATOM 338 ND1 HIS A 21 0.675 -3.434 -15.576 1.00 10.00 N ATOM 339 CD2 HIS A 21 2.895 -3.421 -15.851 1.00 10.00 C ATOM 340 CE1 HIS A 21 1.120 -4.702 -15.607 1.00 10.00 C ATOM 341 NE2 HIS A 21 2.441 -4.717 -15.788 1.00 10.00 N ATOM 0 H HIS A 21 1.904 0.916 -17.763 1.00 10.00 H new ATOM 0 HA HIS A 21 3.771 -0.260 -15.758 1.00 10.00 H new ATOM 0 HB2 HIS A 21 1.777 -0.757 -14.717 1.00 10.00 H new ATOM 0 HB3 HIS A 21 0.863 -0.774 -16.212 1.00 10.00 H new ATOM 0 HD2 HIS A 21 3.920 -3.102 -15.967 1.00 10.00 H new ATOM 0 HE1 HIS A 21 0.499 -5.579 -15.501 1.00 10.00 H new ATOM 0 HE2 HIS A 21 3.020 -5.553 -15.867 1.00 10.00 H new ATOM 349 N CYS A 22 4.738 -1.508 -17.617 1.00 10.00 N ATOM 350 CA CYS A 22 5.411 -2.307 -18.614 1.00 10.00 C ATOM 351 C CYS A 22 4.940 -3.761 -18.604 1.00 10.00 C ATOM 352 O CYS A 22 5.086 -4.466 -17.601 1.00 10.00 O ATOM 353 CB CYS A 22 6.899 -2.207 -18.295 1.00 10.00 C ATOM 354 SG CYS A 22 7.663 -1.021 -19.420 1.00 10.00 S ATOM 0 H CYS A 22 5.352 -1.252 -16.844 1.00 10.00 H new ATOM 0 HA CYS A 22 5.188 -1.939 -19.616 1.00 10.00 H new ATOM 0 HB2 CYS A 22 7.042 -1.891 -17.262 1.00 10.00 H new ATOM 0 HB3 CYS A 22 7.373 -3.183 -18.399 1.00 10.00 H new ATOM 0 HG CYS A 22 8.273 -0.102 -18.733 1.00 10.00 H new ATOM 359 N THR A 23 4.432 -4.223 -19.760 1.00 10.00 N ATOM 360 CA THR A 23 3.978 -5.615 -19.962 1.00 10.00 C ATOM 361 C THR A 23 5.015 -6.463 -20.724 1.00 10.00 C ATOM 362 O THR A 23 4.734 -7.525 -21.254 1.00 10.00 O ATOM 363 CB THR A 23 2.521 -5.679 -20.473 1.00 10.00 C ATOM 364 OG1 THR A 23 2.289 -4.901 -21.624 1.00 10.00 O ATOM 365 CG2 THR A 23 1.643 -5.087 -19.387 1.00 10.00 C ATOM 0 H THR A 23 4.323 -3.638 -20.588 1.00 10.00 H new ATOM 0 HA THR A 23 3.926 -6.109 -18.992 1.00 10.00 H new ATOM 0 HB THR A 23 2.310 -6.720 -20.716 1.00 10.00 H new ATOM 0 HG1 THR A 23 3.120 -4.455 -21.891 1.00 10.00 H new ATOM 0 HG21 THR A 23 0.601 -5.112 -19.707 1.00 10.00 H new ATOM 0 HG22 THR A 23 1.755 -5.668 -18.471 1.00 10.00 H new ATOM 0 HG23 THR A 23 1.940 -4.055 -19.201 1.00 10.00 H new ATOM 373 N VAL A 24 6.205 -5.899 -20.787 1.00 10.00 N ATOM 374 CA VAL A 24 7.462 -6.299 -21.352 1.00 10.00 C ATOM 375 C VAL A 24 8.306 -6.764 -20.160 1.00 10.00 C ATOM 376 O VAL A 24 8.692 -7.930 -20.068 1.00 10.00 O ATOM 377 CB VAL A 24 8.013 -5.033 -22.028 1.00 10.00 C ATOM 378 CG1 VAL A 24 7.745 -3.714 -21.295 1.00 10.00 C ATOM 379 CG2 VAL A 24 9.486 -5.142 -22.425 1.00 10.00 C ATOM 0 H VAL A 24 6.317 -4.980 -20.359 1.00 10.00 H new ATOM 0 HA VAL A 24 7.429 -7.102 -22.088 1.00 10.00 H new ATOM 0 HB VAL A 24 7.418 -4.986 -22.940 1.00 10.00 H new ATOM 0 HG11 VAL A 24 8.178 -2.889 -21.861 1.00 10.00 H new ATOM 0 HG12 VAL A 24 6.670 -3.563 -21.198 1.00 10.00 H new ATOM 0 HG13 VAL A 24 8.197 -3.750 -20.304 1.00 10.00 H new ATOM 0 HG21 VAL A 24 9.806 -4.212 -22.896 1.00 10.00 H new ATOM 0 HG22 VAL A 24 10.090 -5.325 -21.536 1.00 10.00 H new ATOM 0 HG23 VAL A 24 9.614 -5.967 -23.126 1.00 10.00 H new ATOM 389 N CYS A 25 8.566 -5.836 -19.239 1.00 10.00 N ATOM 390 CA CYS A 25 9.265 -6.009 -17.989 1.00 10.00 C ATOM 391 C CYS A 25 8.338 -6.757 -17.004 1.00 10.00 C ATOM 392 O CYS A 25 7.127 -6.869 -17.208 1.00 10.00 O ATOM 393 CB CYS A 25 9.617 -4.619 -17.404 1.00 10.00 C ATOM 394 SG CYS A 25 10.350 -3.420 -18.593 1.00 10.00 S ATOM 0 H CYS A 25 8.264 -4.870 -19.369 1.00 10.00 H new ATOM 0 HA CYS A 25 10.180 -6.579 -18.148 1.00 10.00 H new ATOM 0 HB2 CYS A 25 8.711 -4.181 -16.985 1.00 10.00 H new ATOM 0 HB3 CYS A 25 10.315 -4.758 -16.578 1.00 10.00 H new ATOM 0 HG CYS A 25 9.454 -2.542 -18.932 1.00 10.00 H new ATOM 399 N GLU A 26 8.910 -7.205 -15.889 1.00 10.00 N ATOM 400 CA GLU A 26 8.187 -7.856 -14.806 1.00 10.00 C ATOM 401 C GLU A 26 7.488 -6.794 -13.969 1.00 10.00 C ATOM 402 O GLU A 26 8.074 -6.255 -13.039 1.00 10.00 O ATOM 403 CB GLU A 26 9.127 -8.735 -13.953 1.00 10.00 C ATOM 404 CG GLU A 26 9.142 -10.190 -14.451 1.00 10.00 C ATOM 405 CD GLU A 26 10.043 -11.069 -13.578 1.00 10.00 C ATOM 406 OE1 GLU A 26 11.270 -11.009 -13.793 1.00 10.00 O ATOM 407 OE2 GLU A 26 9.472 -11.772 -12.713 1.00 10.00 O ATOM 0 H GLU A 26 9.911 -7.122 -15.712 1.00 10.00 H new ATOM 0 HA GLU A 26 7.435 -8.526 -15.223 1.00 10.00 H new ATOM 0 HB2 GLU A 26 10.137 -8.327 -13.986 1.00 10.00 H new ATOM 0 HB3 GLU A 26 8.806 -8.709 -12.912 1.00 10.00 H new ATOM 0 HG2 GLU A 26 8.127 -10.588 -14.446 1.00 10.00 H new ATOM 0 HG3 GLU A 26 9.492 -10.220 -15.483 1.00 10.00 H new ATOM 414 N ASP A 27 6.238 -6.516 -14.327 1.00 10.00 N ATOM 415 CA ASP A 27 5.342 -5.573 -13.633 1.00 10.00 C ATOM 416 C ASP A 27 5.995 -4.244 -13.222 1.00 10.00 C ATOM 417 O ASP A 27 5.682 -3.676 -12.168 1.00 10.00 O ATOM 418 CB ASP A 27 4.641 -6.323 -12.489 1.00 10.00 C ATOM 419 CG ASP A 27 3.486 -5.498 -11.884 1.00 10.00 C ATOM 420 OD1 ASP A 27 2.651 -4.961 -12.658 1.00 10.00 O ATOM 421 OD2 ASP A 27 3.420 -5.394 -10.636 1.00 10.00 O ATOM 0 H ASP A 27 5.797 -6.953 -15.137 1.00 10.00 H new ATOM 0 HA ASP A 27 4.588 -5.229 -14.341 1.00 10.00 H new ATOM 0 HB2 ASP A 27 4.254 -7.272 -12.860 1.00 10.00 H new ATOM 0 HB3 ASP A 27 5.367 -6.558 -11.710 1.00 10.00 H new ATOM 426 N TYR A 28 6.902 -3.748 -14.066 1.00 10.00 N ATOM 427 CA TYR A 28 7.595 -2.475 -13.893 1.00 10.00 C ATOM 428 C TYR A 28 6.548 -1.377 -14.094 1.00 10.00 C ATOM 429 O TYR A 28 5.619 -1.537 -14.893 1.00 10.00 O ATOM 430 CB TYR A 28 8.773 -2.400 -14.877 1.00 10.00 C ATOM 431 CG TYR A 28 9.695 -1.192 -14.761 1.00 10.00 C ATOM 432 CD1 TYR A 28 9.274 0.066 -15.239 1.00 10.00 C ATOM 433 CD2 TYR A 28 11.007 -1.333 -14.276 1.00 10.00 C ATOM 434 CE1 TYR A 28 10.143 1.166 -15.183 1.00 10.00 C ATOM 435 CE2 TYR A 28 11.885 -0.230 -14.194 1.00 10.00 C ATOM 436 CZ TYR A 28 11.450 1.030 -14.655 1.00 10.00 C ATOM 437 OH TYR A 28 12.276 2.113 -14.643 1.00 10.00 O ATOM 0 H TYR A 28 7.182 -4.239 -14.915 1.00 10.00 H new ATOM 0 HA TYR A 28 8.032 -2.357 -12.901 1.00 10.00 H new ATOM 0 HB2 TYR A 28 9.376 -3.300 -14.753 1.00 10.00 H new ATOM 0 HB3 TYR A 28 8.371 -2.423 -15.890 1.00 10.00 H new ATOM 0 HD1 TYR A 28 8.282 0.183 -15.649 1.00 10.00 H new ATOM 0 HD2 TYR A 28 11.351 -2.306 -13.959 1.00 10.00 H new ATOM 0 HE1 TYR A 28 9.811 2.127 -15.547 1.00 10.00 H new ATOM 0 HE2 TYR A 28 12.877 -0.350 -13.784 1.00 10.00 H new ATOM 0 HH TYR A 28 13.138 1.863 -14.250 1.00 10.00 H new ATOM 447 N ASP A 29 6.708 -0.276 -13.361 1.00 10.00 N ATOM 448 CA ASP A 29 5.752 0.813 -13.351 1.00 10.00 C ATOM 449 C ASP A 29 6.450 2.143 -13.499 1.00 10.00 C ATOM 450 O ASP A 29 7.637 2.255 -13.182 1.00 10.00 O ATOM 451 CB ASP A 29 5.070 0.980 -11.993 1.00 10.00 C ATOM 452 CG ASP A 29 4.950 -0.234 -11.093 1.00 10.00 C ATOM 453 OD1 ASP A 29 3.992 -0.988 -11.286 1.00 10.00 O ATOM 454 OD2 ASP A 29 5.724 -0.382 -10.117 1.00 10.00 O ATOM 0 H ASP A 29 7.514 -0.120 -12.755 1.00 10.00 H new ATOM 0 HA ASP A 29 5.058 0.568 -14.155 1.00 10.00 H new ATOM 0 HB2 ASP A 29 5.611 1.750 -11.442 1.00 10.00 H new ATOM 0 HB3 ASP A 29 4.065 1.362 -12.171 1.00 10.00 H new ATOM 459 N LEU A 30 5.662 3.168 -13.838 1.00 10.00 N ATOM 460 CA LEU A 30 6.088 4.542 -13.815 1.00 10.00 C ATOM 461 C LEU A 30 4.886 5.435 -13.528 1.00 10.00 C ATOM 462 O LEU A 30 3.859 5.263 -14.186 1.00 10.00 O ATOM 463 CB LEU A 30 6.647 4.950 -15.175 1.00 10.00 C ATOM 464 CG LEU A 30 8.051 4.364 -15.484 1.00 10.00 C ATOM 465 CD1 LEU A 30 8.573 4.945 -16.794 1.00 10.00 C ATOM 466 CD2 LEU A 30 9.143 4.657 -14.453 1.00 10.00 C ATOM 0 H LEU A 30 4.695 3.048 -14.139 1.00 10.00 H new ATOM 0 HA LEU A 30 6.854 4.651 -13.048 1.00 10.00 H new ATOM 0 HB2 LEU A 30 5.953 4.631 -15.952 1.00 10.00 H new ATOM 0 HB3 LEU A 30 6.700 6.038 -15.223 1.00 10.00 H new ATOM 0 HG LEU A 30 7.879 3.288 -15.500 1.00 10.00 H new ATOM 0 HD11 LEU A 30 9.559 4.532 -17.008 1.00 10.00 H new ATOM 0 HD12 LEU A 30 7.889 4.690 -17.603 1.00 10.00 H new ATOM 0 HD13 LEU A 30 8.645 6.029 -16.708 1.00 10.00 H new ATOM 0 HD21 LEU A 30 10.079 4.199 -14.774 1.00 10.00 H new ATOM 0 HD22 LEU A 30 9.279 5.735 -14.363 1.00 10.00 H new ATOM 0 HD23 LEU A 30 8.851 4.246 -13.487 1.00 10.00 H new ATOM 478 N CYS A 31 5.038 6.392 -12.597 1.00 10.00 N ATOM 479 CA CYS A 31 4.037 7.414 -12.409 1.00 10.00 C ATOM 480 C CYS A 31 4.034 8.282 -13.659 1.00 10.00 C ATOM 481 O CYS A 31 4.943 8.204 -14.495 1.00 10.00 O ATOM 482 CB CYS A 31 4.344 8.280 -11.174 1.00 10.00 C ATOM 483 SG CYS A 31 5.907 9.206 -11.265 1.00 10.00 S ATOM 0 H CYS A 31 5.843 6.465 -11.976 1.00 10.00 H new ATOM 0 HA CYS A 31 3.064 6.950 -12.246 1.00 10.00 H new ATOM 0 HB2 CYS A 31 3.527 8.987 -11.030 1.00 10.00 H new ATOM 0 HB3 CYS A 31 4.369 7.638 -10.294 1.00 10.00 H new ATOM 0 HG CYS A 31 6.626 8.949 -10.213 1.00 10.00 H new ATOM 488 N ILE A 32 3.003 9.120 -13.793 1.00 10.00 N ATOM 489 CA ILE A 32 2.841 9.976 -14.947 1.00 10.00 C ATOM 490 C ILE A 32 4.106 10.803 -15.226 1.00 10.00 C ATOM 491 O ILE A 32 4.522 10.916 -16.382 1.00 10.00 O ATOM 492 CB ILE A 32 1.614 10.894 -14.797 1.00 10.00 C ATOM 493 CG1 ILE A 32 0.292 10.196 -14.385 1.00 10.00 C ATOM 494 CG2 ILE A 32 1.448 11.644 -16.126 1.00 10.00 C ATOM 495 CD1 ILE A 32 -0.243 9.146 -15.350 1.00 10.00 C ATOM 0 H ILE A 32 2.262 9.216 -13.098 1.00 10.00 H new ATOM 0 HA ILE A 32 2.675 9.324 -15.805 1.00 10.00 H new ATOM 0 HB ILE A 32 1.811 11.564 -13.960 1.00 10.00 H new ATOM 0 HG12 ILE A 32 0.442 9.724 -13.414 1.00 10.00 H new ATOM 0 HG13 ILE A 32 -0.473 10.961 -14.253 1.00 10.00 H new ATOM 0 HG21 ILE A 32 0.586 12.309 -16.064 1.00 10.00 H new ATOM 0 HG22 ILE A 32 2.345 12.230 -16.327 1.00 10.00 H new ATOM 0 HG23 ILE A 32 1.295 10.926 -16.932 1.00 10.00 H new ATOM 0 HD11 ILE A 32 -1.169 8.728 -14.956 1.00 10.00 H new ATOM 0 HD12 ILE A 32 -0.436 9.607 -16.319 1.00 10.00 H new ATOM 0 HD13 ILE A 32 0.493 8.350 -15.467 1.00 10.00 H new ATOM 507 N ASN A 33 4.698 11.391 -14.192 1.00 10.00 N ATOM 508 CA ASN A 33 5.861 12.255 -14.308 1.00 10.00 C ATOM 509 C ASN A 33 7.095 11.491 -14.759 1.00 10.00 C ATOM 510 O ASN A 33 7.818 11.954 -15.641 1.00 10.00 O ATOM 511 CB ASN A 33 6.148 12.938 -12.954 1.00 10.00 C ATOM 512 CG ASN A 33 7.532 13.584 -12.924 1.00 10.00 C ATOM 513 OD1 ASN A 33 7.674 14.735 -13.285 1.00 10.00 O ATOM 514 ND2 ASN A 33 8.573 12.872 -12.518 1.00 10.00 N ATOM 0 H ASN A 33 4.374 11.276 -13.232 1.00 10.00 H new ATOM 0 HA ASN A 33 5.634 13.006 -15.065 1.00 10.00 H new ATOM 0 HB2 ASN A 33 5.389 13.696 -12.762 1.00 10.00 H new ATOM 0 HB3 ASN A 33 6.073 12.202 -12.153 1.00 10.00 H new ATOM 0 HD21 ASN A 33 9.503 13.290 -12.507 1.00 10.00 H new ATOM 0 HD22 ASN A 33 8.444 11.906 -12.217 1.00 10.00 H new ATOM 521 N CYS A 34 7.349 10.325 -14.173 1.00 10.00 N ATOM 522 CA CYS A 34 8.476 9.509 -14.538 1.00 10.00 C ATOM 523 C CYS A 34 8.263 8.957 -15.939 1.00 10.00 C ATOM 524 O CYS A 34 9.198 8.963 -16.726 1.00 10.00 O ATOM 525 CB CYS A 34 8.732 8.427 -13.508 1.00 10.00 C ATOM 526 SG CYS A 34 9.564 9.152 -12.066 1.00 10.00 S ATOM 0 H CYS A 34 6.771 9.929 -13.432 1.00 10.00 H new ATOM 0 HA CYS A 34 9.379 10.119 -14.552 1.00 10.00 H new ATOM 0 HB2 CYS A 34 7.791 7.967 -13.206 1.00 10.00 H new ATOM 0 HB3 CYS A 34 9.348 7.638 -13.939 1.00 10.00 H new ATOM 0 HG CYS A 34 8.863 8.916 -10.997 1.00 10.00 H new ATOM 531 N TYR A 35 7.066 8.506 -16.291 1.00 10.00 N ATOM 532 CA TYR A 35 6.795 8.072 -17.659 1.00 10.00 C ATOM 533 C TYR A 35 7.180 9.195 -18.623 1.00 10.00 C ATOM 534 O TYR A 35 7.909 8.952 -19.580 1.00 10.00 O ATOM 535 CB TYR A 35 5.334 7.629 -17.812 1.00 10.00 C ATOM 536 CG TYR A 35 5.016 7.142 -19.204 1.00 10.00 C ATOM 537 CD1 TYR A 35 5.721 6.043 -19.722 1.00 10.00 C ATOM 538 CD2 TYR A 35 4.039 7.777 -20.000 1.00 10.00 C ATOM 539 CE1 TYR A 35 5.498 5.610 -21.038 1.00 10.00 C ATOM 540 CE2 TYR A 35 3.792 7.331 -21.317 1.00 10.00 C ATOM 541 CZ TYR A 35 4.530 6.247 -21.839 1.00 10.00 C ATOM 542 OH TYR A 35 4.324 5.811 -23.112 1.00 10.00 O ATOM 0 H TYR A 35 6.272 8.431 -15.655 1.00 10.00 H new ATOM 0 HA TYR A 35 7.400 7.199 -17.902 1.00 10.00 H new ATOM 0 HB2 TYR A 35 5.123 6.834 -17.096 1.00 10.00 H new ATOM 0 HB3 TYR A 35 4.678 8.463 -17.565 1.00 10.00 H new ATOM 0 HD1 TYR A 35 6.440 5.527 -19.103 1.00 10.00 H new ATOM 0 HD2 TYR A 35 3.477 8.608 -19.600 1.00 10.00 H new ATOM 0 HE1 TYR A 35 6.070 4.786 -21.438 1.00 10.00 H new ATOM 0 HE2 TYR A 35 3.041 7.817 -21.922 1.00 10.00 H new ATOM 0 HH TYR A 35 3.624 6.352 -23.534 1.00 10.00 H new ATOM 552 N ASN A 36 6.761 10.428 -18.304 1.00 10.00 N ATOM 553 CA ASN A 36 7.031 11.663 -19.035 1.00 10.00 C ATOM 554 C ASN A 36 8.507 12.074 -19.094 1.00 10.00 C ATOM 555 O ASN A 36 8.830 12.944 -19.894 1.00 10.00 O ATOM 556 CB ASN A 36 6.207 12.822 -18.423 1.00 10.00 C ATOM 557 CG ASN A 36 4.886 13.040 -19.137 1.00 10.00 C ATOM 558 OD1 ASN A 36 4.750 13.878 -20.015 1.00 10.00 O ATOM 559 ND2 ASN A 36 3.848 12.294 -18.758 1.00 10.00 N ATOM 0 H ASN A 36 6.189 10.594 -17.476 1.00 10.00 H new ATOM 0 HA ASN A 36 6.736 11.458 -20.064 1.00 10.00 H new ATOM 0 HB2 ASN A 36 6.016 12.611 -17.371 1.00 10.00 H new ATOM 0 HB3 ASN A 36 6.793 13.740 -18.463 1.00 10.00 H new ATOM 0 HD21 ASN A 36 2.939 12.423 -19.202 1.00 10.00 H new ATOM 0 HD22 ASN A 36 3.963 11.595 -18.025 1.00 10.00 H new ATOM 566 N THR A 37 9.389 11.526 -18.248 1.00 10.00 N ATOM 567 CA THR A 37 10.789 11.958 -18.155 1.00 10.00 C ATOM 568 C THR A 37 11.803 10.804 -18.219 1.00 10.00 C ATOM 569 O THR A 37 13.011 11.045 -18.148 1.00 10.00 O ATOM 570 CB THR A 37 11.002 12.831 -16.888 1.00 10.00 C ATOM 571 OG1 THR A 37 10.608 12.154 -15.719 1.00 10.00 O ATOM 572 CG2 THR A 37 10.256 14.168 -16.949 1.00 10.00 C ATOM 0 H THR A 37 9.151 10.769 -17.607 1.00 10.00 H new ATOM 0 HA THR A 37 10.985 12.561 -19.042 1.00 10.00 H new ATOM 0 HB THR A 37 12.073 13.033 -16.859 1.00 10.00 H new ATOM 0 HG1 THR A 37 9.630 12.101 -15.686 1.00 10.00 H new ATOM 0 HG21 THR A 37 10.445 14.732 -16.035 1.00 10.00 H new ATOM 0 HG22 THR A 37 10.606 14.741 -17.808 1.00 10.00 H new ATOM 0 HG23 THR A 37 9.186 13.984 -17.047 1.00 10.00 H new ATOM 580 N LYS A 38 11.363 9.544 -18.355 1.00 10.00 N ATOM 581 CA LYS A 38 12.236 8.365 -18.367 1.00 10.00 C ATOM 582 C LYS A 38 12.072 7.570 -19.662 1.00 10.00 C ATOM 583 O LYS A 38 12.627 6.480 -19.779 1.00 10.00 O ATOM 584 CB LYS A 38 11.962 7.509 -17.111 1.00 10.00 C ATOM 585 CG LYS A 38 12.004 8.257 -15.761 1.00 10.00 C ATOM 586 CD LYS A 38 13.387 8.674 -15.245 1.00 10.00 C ATOM 587 CE LYS A 38 13.233 9.601 -14.020 1.00 10.00 C ATOM 588 NZ LYS A 38 12.660 8.910 -12.845 1.00 10.00 N ATOM 0 H LYS A 38 10.375 9.314 -18.461 1.00 10.00 H new ATOM 0 HA LYS A 38 13.277 8.685 -18.336 1.00 10.00 H new ATOM 0 HB2 LYS A 38 10.981 7.047 -17.217 1.00 10.00 H new ATOM 0 HB3 LYS A 38 12.693 6.701 -17.079 1.00 10.00 H new ATOM 0 HG2 LYS A 38 11.390 9.153 -15.850 1.00 10.00 H new ATOM 0 HG3 LYS A 38 11.537 7.624 -15.007 1.00 10.00 H new ATOM 0 HD2 LYS A 38 13.965 7.791 -14.973 1.00 10.00 H new ATOM 0 HD3 LYS A 38 13.939 9.186 -16.033 1.00 10.00 H new ATOM 0 HE2 LYS A 38 14.208 10.010 -13.755 1.00 10.00 H new ATOM 0 HE3 LYS A 38 12.595 10.444 -14.286 1.00 10.00 H new ATOM 0 HZ1 LYS A 38 12.885 9.447 -11.983 1.00 10.00 H new ATOM 0 HZ2 LYS A 38 11.628 8.842 -12.951 1.00 10.00 H new ATOM 0 HZ3 LYS A 38 13.064 7.954 -12.773 1.00 10.00 H new ATOM 602 N SER A 39 11.343 8.123 -20.641 1.00 10.00 N ATOM 603 CA SER A 39 11.108 7.614 -21.987 1.00 10.00 C ATOM 604 C SER A 39 11.025 6.083 -22.106 1.00 10.00 C ATOM 605 O SER A 39 11.608 5.493 -23.017 1.00 10.00 O ATOM 606 CB SER A 39 12.157 8.245 -22.916 1.00 10.00 C ATOM 607 OG SER A 39 12.138 9.660 -22.793 1.00 10.00 O ATOM 0 H SER A 39 10.865 9.012 -20.493 1.00 10.00 H new ATOM 0 HA SER A 39 10.106 7.913 -22.293 1.00 10.00 H new ATOM 0 HB2 SER A 39 13.148 7.865 -22.668 1.00 10.00 H new ATOM 0 HB3 SER A 39 11.956 7.960 -23.949 1.00 10.00 H new ATOM 0 HG SER A 39 12.812 10.049 -23.389 1.00 10.00 H new ATOM 613 N HIS A 40 10.278 5.431 -21.213 1.00 10.00 N ATOM 614 CA HIS A 40 10.066 3.993 -21.263 1.00 10.00 C ATOM 615 C HIS A 40 9.268 3.735 -22.530 1.00 10.00 C ATOM 616 O HIS A 40 8.106 4.133 -22.649 1.00 10.00 O ATOM 617 CB HIS A 40 9.383 3.525 -19.977 1.00 10.00 C ATOM 618 CG HIS A 40 10.123 2.407 -19.301 1.00 10.00 C ATOM 619 ND1 HIS A 40 9.973 1.077 -19.594 1.00 10.00 N flip ATOM 620 CD2 HIS A 40 11.103 2.506 -18.344 1.00 10.00 C flip ATOM 621 CE1 HIS A 40 10.810 0.358 -18.728 1.00 10.00 C flip ATOM 622 NE2 HIS A 40 11.515 1.270 -18.044 1.00 10.00 N flip ATOM 0 H HIS A 40 9.804 5.891 -20.435 1.00 10.00 H new ATOM 0 HA HIS A 40 10.991 3.418 -21.309 1.00 10.00 H new ATOM 0 HB2 HIS A 40 9.297 4.366 -19.289 1.00 10.00 H new ATOM 0 HB3 HIS A 40 8.369 3.197 -20.208 1.00 10.00 H new ATOM 0 HD1 HIS A 40 9.364 0.682 -20.311 1.00 10.00 H new ATOM 0 HD2 HIS A 40 11.476 3.422 -17.910 1.00 10.00 H new ATOM 0 HE1 HIS A 40 10.874 -0.716 -18.632 1.00 10.00 H new ATOM 630 N THR A 41 9.945 3.153 -23.508 1.00 10.00 N ATOM 631 CA THR A 41 9.456 3.010 -24.869 1.00 10.00 C ATOM 632 C THR A 41 8.737 1.678 -25.114 1.00 10.00 C ATOM 633 O THR A 41 8.350 1.409 -26.248 1.00 10.00 O ATOM 634 CB THR A 41 10.655 3.154 -25.830 1.00 10.00 C ATOM 635 OG1 THR A 41 11.848 3.630 -25.201 1.00 10.00 O ATOM 636 CG2 THR A 41 10.335 4.056 -27.021 1.00 10.00 C ATOM 0 H THR A 41 10.875 2.757 -23.372 1.00 10.00 H new ATOM 0 HA THR A 41 8.714 3.789 -25.046 1.00 10.00 H new ATOM 0 HB THR A 41 10.841 2.138 -26.177 1.00 10.00 H new ATOM 0 HG1 THR A 41 11.624 4.357 -24.583 1.00 10.00 H new ATOM 0 HG21 THR A 41 11.209 4.127 -27.669 1.00 10.00 H new ATOM 0 HG22 THR A 41 9.500 3.635 -27.582 1.00 10.00 H new ATOM 0 HG23 THR A 41 10.067 5.050 -26.663 1.00 10.00 H new ATOM 644 N HIS A 42 8.618 0.792 -24.114 1.00 10.00 N ATOM 645 CA HIS A 42 8.083 -0.533 -24.332 1.00 10.00 C ATOM 646 C HIS A 42 6.554 -0.579 -24.387 1.00 10.00 C ATOM 647 O HIS A 42 5.868 0.387 -24.054 1.00 10.00 O ATOM 648 CB HIS A 42 8.568 -1.426 -23.203 1.00 10.00 C ATOM 649 CG HIS A 42 10.033 -1.334 -22.863 1.00 10.00 C ATOM 650 ND1 HIS A 42 10.523 -1.336 -21.560 1.00 10.00 N ATOM 651 CD2 HIS A 42 11.084 -1.218 -23.741 1.00 10.00 C ATOM 652 CE1 HIS A 42 11.851 -1.227 -21.664 1.00 10.00 C ATOM 653 NE2 HIS A 42 12.213 -1.157 -22.955 1.00 10.00 N ATOM 0 H HIS A 42 8.889 0.983 -23.149 1.00 10.00 H new ATOM 0 HA HIS A 42 8.434 -0.872 -25.306 1.00 10.00 H new ATOM 0 HB2 HIS A 42 7.993 -1.189 -22.308 1.00 10.00 H new ATOM 0 HB3 HIS A 42 8.341 -2.460 -23.463 1.00 10.00 H new ATOM 0 HD1 HIS A 42 9.979 -1.406 -20.700 1.00 10.00 H new ATOM 0 HD2 HIS A 42 11.035 -1.182 -24.819 1.00 10.00 H new ATOM 0 HE1 HIS A 42 12.535 -1.199 -20.829 1.00 10.00 H new ATOM 661 N LYS A 43 6.003 -1.737 -24.766 1.00 10.00 N ATOM 662 CA LYS A 43 4.559 -1.938 -24.849 1.00 10.00 C ATOM 663 C LYS A 43 4.014 -2.078 -23.423 1.00 10.00 C ATOM 664 O LYS A 43 3.909 -3.177 -22.875 1.00 10.00 O ATOM 665 CB LYS A 43 4.191 -3.142 -25.738 1.00 10.00 C ATOM 666 CG LYS A 43 2.688 -3.050 -26.118 1.00 10.00 C ATOM 667 CD LYS A 43 1.918 -4.377 -26.025 1.00 10.00 C ATOM 668 CE LYS A 43 1.717 -4.841 -24.566 1.00 10.00 C ATOM 669 NZ LYS A 43 0.780 -3.982 -23.797 1.00 10.00 N ATOM 0 H LYS A 43 6.549 -2.559 -25.023 1.00 10.00 H new ATOM 0 HA LYS A 43 4.096 -1.076 -25.330 1.00 10.00 H new ATOM 0 HB2 LYS A 43 4.807 -3.148 -26.637 1.00 10.00 H new ATOM 0 HB3 LYS A 43 4.389 -4.075 -25.210 1.00 10.00 H new ATOM 0 HG2 LYS A 43 2.207 -2.320 -25.467 1.00 10.00 H new ATOM 0 HG3 LYS A 43 2.608 -2.670 -27.136 1.00 10.00 H new ATOM 0 HD2 LYS A 43 0.946 -4.264 -26.504 1.00 10.00 H new ATOM 0 HD3 LYS A 43 2.458 -5.146 -26.577 1.00 10.00 H new ATOM 0 HE2 LYS A 43 1.342 -5.865 -24.567 1.00 10.00 H new ATOM 0 HE3 LYS A 43 2.683 -4.855 -24.061 1.00 10.00 H new ATOM 0 HZ1 LYS A 43 0.867 -4.194 -22.783 1.00 10.00 H new ATOM 0 HZ2 LYS A 43 1.011 -2.982 -23.963 1.00 10.00 H new ATOM 0 HZ3 LYS A 43 -0.195 -4.168 -24.107 1.00 10.00 H new ATOM 683 N MET A 44 3.634 -0.960 -22.844 1.00 10.00 N ATOM 684 CA MET A 44 3.030 -0.853 -21.527 1.00 10.00 C ATOM 685 C MET A 44 1.507 -1.040 -21.665 1.00 10.00 C ATOM 686 O MET A 44 0.991 -1.373 -22.739 1.00 10.00 O ATOM 687 CB MET A 44 3.396 0.554 -20.991 1.00 10.00 C ATOM 688 CG MET A 44 4.797 0.554 -20.422 1.00 10.00 C ATOM 689 SD MET A 44 5.557 2.162 -20.184 1.00 10.00 S ATOM 690 CE MET A 44 5.660 2.120 -18.363 1.00 10.00 C ATOM 0 H MET A 44 3.742 -0.054 -23.299 1.00 10.00 H new ATOM 0 HA MET A 44 3.389 -1.613 -20.834 1.00 10.00 H new ATOM 0 HB2 MET A 44 3.323 1.286 -21.795 1.00 10.00 H new ATOM 0 HB3 MET A 44 2.684 0.853 -20.222 1.00 10.00 H new ATOM 0 HG2 MET A 44 4.776 0.040 -19.461 1.00 10.00 H new ATOM 0 HG3 MET A 44 5.435 -0.032 -21.084 1.00 10.00 H new ATOM 0 HE1 MET A 44 5.553 3.131 -17.969 1.00 10.00 H new ATOM 0 HE2 MET A 44 4.863 1.490 -17.968 1.00 10.00 H new ATOM 0 HE3 MET A 44 6.626 1.714 -18.062 1.00 10.00 H new ATOM 700 N VAL A 45 0.835 -0.788 -20.563 1.00 10.00 N ATOM 701 CA VAL A 45 -0.567 -0.652 -20.289 1.00 10.00 C ATOM 702 C VAL A 45 -0.597 0.572 -19.345 1.00 10.00 C ATOM 703 O VAL A 45 0.452 1.097 -18.957 1.00 10.00 O ATOM 704 CB VAL A 45 -1.117 -1.925 -19.655 1.00 10.00 C ATOM 705 CG1 VAL A 45 -1.244 -3.077 -20.654 1.00 10.00 C ATOM 706 CG2 VAL A 45 -0.324 -2.397 -18.444 1.00 10.00 C ATOM 0 H VAL A 45 1.359 -0.653 -19.699 1.00 10.00 H new ATOM 0 HA VAL A 45 -1.195 -0.507 -21.168 1.00 10.00 H new ATOM 0 HB VAL A 45 -2.113 -1.641 -19.314 1.00 10.00 H new ATOM 0 HG11 VAL A 45 -1.640 -3.957 -20.147 1.00 10.00 H new ATOM 0 HG12 VAL A 45 -1.919 -2.788 -21.459 1.00 10.00 H new ATOM 0 HG13 VAL A 45 -0.263 -3.309 -21.069 1.00 10.00 H new ATOM 0 HG21 VAL A 45 -0.774 -3.307 -18.047 1.00 10.00 H new ATOM 0 HG22 VAL A 45 0.705 -2.600 -18.740 1.00 10.00 H new ATOM 0 HG23 VAL A 45 -0.335 -1.622 -17.677 1.00 10.00 H new ATOM 716 N LYS A 46 -1.771 1.043 -18.936 1.00 10.00 N ATOM 717 CA LYS A 46 -1.923 2.168 -18.025 1.00 10.00 C ATOM 718 C LYS A 46 -3.155 1.834 -17.240 1.00 10.00 C ATOM 719 O LYS A 46 -4.156 1.410 -17.821 1.00 10.00 O ATOM 720 CB LYS A 46 -2.052 3.469 -18.850 1.00 10.00 C ATOM 721 CG LYS A 46 -1.911 4.816 -18.105 1.00 10.00 C ATOM 722 CD LYS A 46 -3.160 5.317 -17.373 1.00 10.00 C ATOM 723 CE LYS A 46 -2.933 6.759 -16.896 1.00 10.00 C ATOM 724 NZ LYS A 46 -2.962 7.746 -18.006 1.00 10.00 N ATOM 0 H LYS A 46 -2.660 0.644 -19.236 1.00 10.00 H new ATOM 0 HA LYS A 46 -1.079 2.331 -17.355 1.00 10.00 H new ATOM 0 HB2 LYS A 46 -1.298 3.442 -19.637 1.00 10.00 H new ATOM 0 HB3 LYS A 46 -3.025 3.459 -19.340 1.00 10.00 H new ATOM 0 HG2 LYS A 46 -1.103 4.724 -17.380 1.00 10.00 H new ATOM 0 HG3 LYS A 46 -1.608 5.576 -18.825 1.00 10.00 H new ATOM 0 HD2 LYS A 46 -4.024 5.274 -18.036 1.00 10.00 H new ATOM 0 HD3 LYS A 46 -3.379 4.672 -16.522 1.00 10.00 H new ATOM 0 HE2 LYS A 46 -3.698 7.019 -16.165 1.00 10.00 H new ATOM 0 HE3 LYS A 46 -1.971 6.821 -16.387 1.00 10.00 H new ATOM 0 HZ1 LYS A 46 -3.194 8.687 -17.628 1.00 10.00 H new ATOM 0 HZ2 LYS A 46 -2.030 7.778 -18.466 1.00 10.00 H new ATOM 0 HZ3 LYS A 46 -3.682 7.465 -18.702 1.00 10.00 H new ATOM 738 N TRP A 47 -3.061 2.033 -15.933 1.00 10.00 N ATOM 739 CA TRP A 47 -4.163 1.791 -15.024 1.00 10.00 C ATOM 740 C TRP A 47 -4.271 3.118 -14.320 1.00 10.00 C ATOM 741 O TRP A 47 -3.252 3.627 -13.837 1.00 10.00 O ATOM 742 CB TRP A 47 -3.822 0.609 -14.121 1.00 10.00 C ATOM 743 CG TRP A 47 -3.338 -0.593 -14.885 1.00 10.00 C ATOM 744 CD1 TRP A 47 -2.056 -1.019 -14.929 1.00 10.00 C ATOM 745 CD2 TRP A 47 -4.062 -1.414 -15.851 1.00 10.00 C ATOM 746 NE1 TRP A 47 -1.951 -2.108 -15.766 1.00 10.00 N ATOM 747 CE2 TRP A 47 -3.137 -2.346 -16.415 1.00 10.00 C ATOM 748 CE3 TRP A 47 -5.357 -1.402 -16.401 1.00 10.00 C ATOM 749 CZ2 TRP A 47 -3.497 -3.246 -17.443 1.00 10.00 C ATOM 750 CZ3 TRP A 47 -5.715 -2.288 -17.437 1.00 10.00 C ATOM 751 CH2 TRP A 47 -4.794 -3.218 -17.946 1.00 10.00 C ATOM 0 H TRP A 47 -2.213 2.368 -15.475 1.00 10.00 H new ATOM 0 HA TRP A 47 -5.114 1.506 -15.474 1.00 10.00 H new ATOM 0 HB2 TRP A 47 -3.055 0.913 -13.408 1.00 10.00 H new ATOM 0 HB3 TRP A 47 -4.704 0.334 -13.543 1.00 10.00 H new ATOM 0 HD1 TRP A 47 -1.235 -0.572 -14.388 1.00 10.00 H new ATOM 0 HE1 TRP A 47 -1.104 -2.664 -15.887 1.00 10.00 H new ATOM 0 HE3 TRP A 47 -6.088 -0.703 -16.023 1.00 10.00 H new ATOM 0 HZ2 TRP A 47 -2.774 -3.947 -17.834 1.00 10.00 H new ATOM 0 HZ3 TRP A 47 -6.714 -2.251 -17.846 1.00 10.00 H new ATOM 0 HH2 TRP A 47 -5.091 -3.907 -18.723 1.00 10.00 H new