USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 465 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 34 GLN : amide:sc= -0.982 K(o=-1.9,f=-5.8!) USER MOD Set 1.2: A 55 THR OG1 : rot -150:sc= -0.951 USER MOD Single : A 1 LYS N :NH3+ -144:sc= 0.0153 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= 0.161 (180deg=0.132) USER MOD Single : A 4 TYR OH : rot 79:sc= 0.124 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.0741 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 126:sc= -0.204 (180deg=-1.13!) USER MOD Single : A 22 ASN : amide:sc= -4.12! C(o=-4.1!,f=-13!) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0106 K(o=-0.011,f=-1.7!) USER MOD Single : A 27 THR OG1 : rot 95:sc= 0.0448 USER MOD Single : A 30 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0288) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -4.3! C(o=-4.3!,f=-10!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 0:sc= 1.64 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.297 USER MOD Single : A 58 TYR OH : rot 32:sc= 0.423 USER MOD Single : A 62 ASN :FLIP amide:sc= 0.361 F(o=-1.1,f=0.36) USER MOD Single : A 63 LYS NZ :NH3+ 149:sc= -0.104 (180deg=-0.658) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.201 8.927 9.619 1.00 0.00 N ATOM 2 CA LYS A 1 1.108 8.559 8.675 1.00 0.00 C ATOM 3 C LYS A 1 1.386 7.169 8.093 1.00 0.00 C ATOM 4 O LYS A 1 2.408 6.935 7.479 1.00 0.00 O ATOM 5 CB LYS A 1 1.047 9.587 7.543 1.00 0.00 C ATOM 6 CG LYS A 1 -0.414 9.898 7.212 1.00 0.00 C ATOM 7 CD LYS A 1 -0.953 8.845 6.243 1.00 0.00 C ATOM 8 CE LYS A 1 -2.430 8.584 6.538 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.769 7.185 6.159 1.00 0.00 N ATOM 0 H1 LYS A 1 1.805 9.466 10.415 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.655 8.063 9.978 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.906 9.509 9.124 1.00 0.00 H new ATOM 0 HA LYS A 1 0.155 8.546 9.204 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.566 10.499 7.838 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.557 9.202 6.660 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.011 9.907 8.124 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.494 10.891 6.769 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.832 9.187 5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.383 7.921 6.341 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.635 8.746 7.596 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.053 9.284 5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.801 7.060 6.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.417 6.990 5.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.326 6.526 6.831 1.00 0.00 H new ATOM 25 N GLU A 2 0.483 6.247 8.285 1.00 0.00 N ATOM 26 CA GLU A 2 0.684 4.867 7.748 1.00 0.00 C ATOM 27 C GLU A 2 -0.677 4.287 7.356 1.00 0.00 C ATOM 28 O GLU A 2 -1.699 4.712 7.859 1.00 0.00 O ATOM 29 CB GLU A 2 1.339 3.975 8.825 1.00 0.00 C ATOM 30 CG GLU A 2 1.052 4.532 10.226 1.00 0.00 C ATOM 31 CD GLU A 2 -0.390 4.212 10.612 1.00 0.00 C ATOM 32 OE1 GLU A 2 -0.971 3.345 9.983 1.00 0.00 O ATOM 33 OE2 GLU A 2 -0.889 4.839 11.531 1.00 0.00 O ATOM 0 H GLU A 2 -0.390 6.389 8.793 1.00 0.00 H new ATOM 0 HA GLU A 2 1.337 4.903 6.876 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.957 2.957 8.746 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.415 3.925 8.660 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.740 4.096 10.951 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.214 5.610 10.241 1.00 0.00 H new ATOM 40 N GLY A 3 -0.716 3.326 6.461 1.00 0.00 N ATOM 41 CA GLY A 3 -2.043 2.759 6.069 1.00 0.00 C ATOM 42 C GLY A 3 -1.866 1.414 5.359 1.00 0.00 C ATOM 43 O GLY A 3 -0.856 1.155 4.737 1.00 0.00 O ATOM 0 H GLY A 3 0.095 2.919 5.995 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.665 2.630 6.955 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.563 3.457 5.413 1.00 0.00 H new ATOM 47 N TYR A 4 -2.854 0.560 5.446 1.00 0.00 N ATOM 48 CA TYR A 4 -2.763 -0.769 4.774 1.00 0.00 C ATOM 49 C TYR A 4 -3.021 -0.594 3.276 1.00 0.00 C ATOM 50 O TYR A 4 -4.131 -0.336 2.855 1.00 0.00 O ATOM 51 CB TYR A 4 -3.815 -1.708 5.361 1.00 0.00 C ATOM 52 CG TYR A 4 -3.151 -2.701 6.281 1.00 0.00 C ATOM 53 CD1 TYR A 4 -2.071 -3.459 5.821 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.618 -2.869 7.590 1.00 0.00 C ATOM 55 CE1 TYR A 4 -1.454 -4.383 6.669 1.00 0.00 C ATOM 56 CE2 TYR A 4 -3.001 -3.796 8.439 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.919 -4.553 7.978 1.00 0.00 C ATOM 58 OH TYR A 4 -1.309 -5.467 8.813 1.00 0.00 O ATOM 0 H TYR A 4 -3.722 0.728 5.955 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.770 -1.191 4.930 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.564 -1.135 5.908 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.337 -2.232 4.560 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.713 -3.331 4.810 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.454 -2.284 7.945 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.617 -4.966 6.314 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.360 -3.926 9.449 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.477 -5.086 9.163 1.00 0.00 H new ATOM 68 N LEU A 5 -2.007 -0.728 2.465 1.00 0.00 N ATOM 69 CA LEU A 5 -2.203 -0.561 0.996 1.00 0.00 C ATOM 70 C LEU A 5 -3.466 -1.307 0.559 1.00 0.00 C ATOM 71 O LEU A 5 -3.757 -2.389 1.031 1.00 0.00 O ATOM 72 CB LEU A 5 -0.993 -1.127 0.237 1.00 0.00 C ATOM 73 CG LEU A 5 0.244 -0.235 0.452 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.254 -0.495 -0.666 1.00 0.00 C ATOM 75 CD2 LEU A 5 -0.160 1.243 0.424 1.00 0.00 C ATOM 0 H LEU A 5 -1.053 -0.945 2.755 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.306 0.500 0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.782 -2.140 0.580 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.221 -1.192 -0.827 1.00 0.00 H new ATOM 0 HG LEU A 5 0.686 -0.469 1.420 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.131 0.135 -0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.553 -1.543 -0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.799 -0.262 -1.629 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.722 1.864 0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.607 1.480 -0.541 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.883 1.438 1.216 1.00 0.00 H new ATOM 87 N VAL A 6 -4.217 -0.733 -0.341 1.00 0.00 N ATOM 88 CA VAL A 6 -5.462 -1.402 -0.817 1.00 0.00 C ATOM 89 C VAL A 6 -5.392 -1.571 -2.342 1.00 0.00 C ATOM 90 O VAL A 6 -4.771 -0.787 -3.032 1.00 0.00 O ATOM 91 CB VAL A 6 -6.676 -0.539 -0.435 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.837 0.615 -1.432 1.00 0.00 C ATOM 93 CG2 VAL A 6 -7.939 -1.403 -0.445 1.00 0.00 C ATOM 0 H VAL A 6 -4.022 0.172 -0.768 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.561 -2.383 -0.353 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.521 -0.128 0.562 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.700 1.220 -1.152 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.940 1.234 -1.420 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.986 0.212 -2.434 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.800 -0.792 -0.174 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.088 -1.818 -1.442 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.830 -2.215 0.274 1.00 0.00 H new ATOM 103 N LYS A 7 -6.018 -2.586 -2.873 1.00 0.00 N ATOM 104 CA LYS A 7 -5.973 -2.791 -4.351 1.00 0.00 C ATOM 105 C LYS A 7 -6.660 -1.617 -5.050 1.00 0.00 C ATOM 106 O LYS A 7 -7.664 -1.105 -4.590 1.00 0.00 O ATOM 107 CB LYS A 7 -6.686 -4.095 -4.718 1.00 0.00 C ATOM 108 CG LYS A 7 -5.955 -4.760 -5.890 1.00 0.00 C ATOM 109 CD LYS A 7 -6.559 -6.142 -6.159 1.00 0.00 C ATOM 110 CE LYS A 7 -5.448 -7.124 -6.541 1.00 0.00 C ATOM 111 NZ LYS A 7 -5.400 -7.261 -8.025 1.00 0.00 N ATOM 0 H LYS A 7 -6.556 -3.279 -2.352 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.933 -2.849 -4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.706 -4.766 -3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.722 -3.893 -4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.035 -4.138 -6.781 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.893 -4.855 -5.662 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.084 -6.499 -5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.294 -6.079 -6.962 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.488 -6.769 -6.166 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.631 -8.095 -6.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.646 -7.928 -8.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.314 -7.618 -8.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.207 -6.333 -8.453 1.00 0.00 H new ATOM 125 N LYS A 8 -6.124 -1.181 -6.158 1.00 0.00 N ATOM 126 CA LYS A 8 -6.740 -0.038 -6.890 1.00 0.00 C ATOM 127 C LYS A 8 -7.859 -0.552 -7.797 1.00 0.00 C ATOM 128 O LYS A 8 -8.619 0.215 -8.354 1.00 0.00 O ATOM 129 CB LYS A 8 -5.672 0.653 -7.740 1.00 0.00 C ATOM 130 CG LYS A 8 -4.591 1.236 -6.828 1.00 0.00 C ATOM 131 CD LYS A 8 -3.243 1.207 -7.550 1.00 0.00 C ATOM 132 CE LYS A 8 -2.723 2.636 -7.715 1.00 0.00 C ATOM 133 NZ LYS A 8 -1.370 2.601 -8.339 1.00 0.00 N ATOM 0 H LYS A 8 -5.284 -1.568 -6.588 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.154 0.672 -6.174 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.230 -0.059 -8.436 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.124 1.445 -8.338 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.846 2.259 -6.553 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.532 0.662 -5.903 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.527 0.611 -6.983 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.351 0.733 -8.525 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.407 3.214 -8.336 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.676 3.132 -6.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.015 3.572 -8.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.721 2.063 -7.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.429 2.143 -9.271 1.00 0.00 H new ATOM 147 N SER A 9 -7.969 -1.844 -7.948 1.00 0.00 N ATOM 148 CA SER A 9 -9.045 -2.399 -8.817 1.00 0.00 C ATOM 149 C SER A 9 -10.406 -1.979 -8.261 1.00 0.00 C ATOM 150 O SER A 9 -11.155 -1.262 -8.895 1.00 0.00 O ATOM 151 CB SER A 9 -8.950 -3.927 -8.839 1.00 0.00 C ATOM 152 OG SER A 9 -10.261 -4.483 -8.802 1.00 0.00 O ATOM 0 H SER A 9 -7.363 -2.537 -7.509 1.00 0.00 H new ATOM 0 HA SER A 9 -8.930 -2.017 -9.831 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.428 -4.257 -9.737 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.370 -4.279 -7.986 1.00 0.00 H new ATOM 0 HG SER A 9 -10.202 -5.461 -8.818 1.00 0.00 H new ATOM 158 N ASP A 10 -10.730 -2.419 -7.076 1.00 0.00 N ATOM 159 CA ASP A 10 -12.040 -2.045 -6.475 1.00 0.00 C ATOM 160 C ASP A 10 -11.827 -1.565 -5.035 1.00 0.00 C ATOM 161 O ASP A 10 -12.764 -1.235 -4.336 1.00 0.00 O ATOM 162 CB ASP A 10 -12.962 -3.264 -6.474 1.00 0.00 C ATOM 163 CG ASP A 10 -12.308 -4.399 -5.681 1.00 0.00 C ATOM 164 OD1 ASP A 10 -11.275 -4.157 -5.079 1.00 0.00 O ATOM 165 OD2 ASP A 10 -12.850 -5.491 -5.694 1.00 0.00 O ATOM 0 H ASP A 10 -10.144 -3.021 -6.498 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.493 -1.244 -7.059 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.924 -3.005 -6.032 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.157 -3.586 -7.497 1.00 0.00 H new ATOM 170 N GLY A 11 -10.602 -1.528 -4.585 1.00 0.00 N ATOM 171 CA GLY A 11 -10.336 -1.073 -3.193 1.00 0.00 C ATOM 172 C GLY A 11 -10.855 -2.125 -2.216 1.00 0.00 C ATOM 173 O GLY A 11 -11.750 -1.872 -1.434 1.00 0.00 O ATOM 0 H GLY A 11 -9.776 -1.793 -5.121 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.267 -0.918 -3.046 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.825 -0.116 -3.010 1.00 0.00 H new ATOM 177 N CYS A 12 -10.301 -3.305 -2.257 1.00 0.00 N ATOM 178 CA CYS A 12 -10.762 -4.378 -1.335 1.00 0.00 C ATOM 179 C CYS A 12 -9.664 -4.679 -0.316 1.00 0.00 C ATOM 180 O CYS A 12 -9.922 -4.815 0.860 1.00 0.00 O ATOM 181 CB CYS A 12 -11.070 -5.642 -2.140 1.00 0.00 C ATOM 182 SG CYS A 12 -12.725 -5.514 -2.863 1.00 0.00 S ATOM 0 H CYS A 12 -9.548 -3.572 -2.891 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.661 -4.050 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.328 -5.774 -2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -11.011 -6.519 -1.496 1.00 0.00 H new ATOM 187 N LYS A 13 -8.437 -4.772 -0.769 1.00 0.00 N ATOM 188 CA LYS A 13 -7.292 -5.056 0.141 1.00 0.00 C ATOM 189 C LYS A 13 -6.069 -5.462 -0.689 1.00 0.00 C ATOM 190 O LYS A 13 -6.151 -6.291 -1.574 1.00 0.00 O ATOM 191 CB LYS A 13 -7.643 -6.204 1.104 1.00 0.00 C ATOM 192 CG LYS A 13 -7.274 -5.817 2.541 1.00 0.00 C ATOM 193 CD LYS A 13 -7.733 -4.386 2.832 1.00 0.00 C ATOM 194 CE LYS A 13 -7.838 -4.183 4.346 1.00 0.00 C ATOM 195 NZ LYS A 13 -9.212 -3.720 4.699 1.00 0.00 N ATOM 0 H LYS A 13 -8.180 -4.660 -1.750 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.074 -4.157 0.718 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.708 -6.429 1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.109 -7.109 0.814 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.741 -6.507 3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.196 -5.898 2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.027 -3.672 2.406 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.698 -4.199 2.361 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.614 -5.116 4.864 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.101 -3.451 4.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.279 -3.583 5.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.410 -2.820 4.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.907 -4.433 4.399 1.00 0.00 H new ATOM 209 N TYR A 14 -4.934 -4.889 -0.398 1.00 0.00 N ATOM 210 CA TYR A 14 -3.700 -5.238 -1.148 1.00 0.00 C ATOM 211 C TYR A 14 -2.920 -6.271 -0.342 1.00 0.00 C ATOM 212 O TYR A 14 -2.305 -5.958 0.658 1.00 0.00 O ATOM 213 CB TYR A 14 -2.865 -3.972 -1.330 1.00 0.00 C ATOM 214 CG TYR A 14 -1.958 -4.097 -2.535 1.00 0.00 C ATOM 215 CD1 TYR A 14 -2.409 -4.724 -3.708 1.00 0.00 C ATOM 216 CD2 TYR A 14 -0.662 -3.571 -2.479 1.00 0.00 C ATOM 217 CE1 TYR A 14 -1.560 -4.822 -4.817 1.00 0.00 C ATOM 218 CE2 TYR A 14 0.183 -3.668 -3.589 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.265 -4.294 -4.758 1.00 0.00 C ATOM 220 OH TYR A 14 0.570 -4.390 -5.853 1.00 0.00 O ATOM 0 H TYR A 14 -4.810 -4.189 0.333 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.944 -5.652 -2.127 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.523 -3.111 -1.452 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.268 -3.793 -0.436 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.409 -5.130 -3.754 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.314 -3.089 -1.577 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.905 -5.306 -5.719 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.182 -3.260 -3.544 1.00 0.00 H new ATOM 0 HH TYR A 14 1.432 -3.972 -5.645 1.00 0.00 H new ATOM 230 N ASP A 15 -2.968 -7.506 -0.748 1.00 0.00 N ATOM 231 CA ASP A 15 -2.260 -8.563 0.014 1.00 0.00 C ATOM 232 C ASP A 15 -0.938 -8.937 -0.656 1.00 0.00 C ATOM 233 O ASP A 15 -0.681 -8.630 -1.802 1.00 0.00 O ATOM 234 CB ASP A 15 -3.174 -9.795 0.108 1.00 0.00 C ATOM 235 CG ASP A 15 -2.347 -11.083 0.244 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.934 -11.607 -0.776 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.144 -11.517 1.366 1.00 0.00 O ATOM 0 H ASP A 15 -3.468 -7.828 -1.576 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.028 -8.190 1.011 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.840 -9.694 0.965 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.803 -9.854 -0.780 1.00 0.00 H new ATOM 242 N CYS A 16 -0.120 -9.628 0.076 1.00 0.00 N ATOM 243 CA CYS A 16 1.186 -10.086 -0.446 1.00 0.00 C ATOM 244 C CYS A 16 1.476 -11.461 0.161 1.00 0.00 C ATOM 245 O CYS A 16 0.758 -11.920 1.026 1.00 0.00 O ATOM 246 CB CYS A 16 2.268 -9.090 -0.043 1.00 0.00 C ATOM 247 SG CYS A 16 2.109 -8.696 1.713 1.00 0.00 S ATOM 0 H CYS A 16 -0.309 -9.901 1.040 1.00 0.00 H new ATOM 0 HA CYS A 16 1.169 -10.155 -1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.254 -9.509 -0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.180 -8.182 -0.639 1.00 0.00 H new ATOM 252 N PHE A 17 2.496 -12.135 -0.284 1.00 0.00 N ATOM 253 CA PHE A 17 2.776 -13.479 0.280 1.00 0.00 C ATOM 254 C PHE A 17 4.153 -13.505 0.954 1.00 0.00 C ATOM 255 O PHE A 17 4.342 -14.156 1.961 1.00 0.00 O ATOM 256 CB PHE A 17 2.741 -14.500 -0.849 1.00 0.00 C ATOM 257 CG PHE A 17 2.477 -15.878 -0.285 1.00 0.00 C ATOM 258 CD1 PHE A 17 1.469 -16.061 0.672 1.00 0.00 C ATOM 259 CD2 PHE A 17 3.234 -16.975 -0.720 1.00 0.00 C ATOM 260 CE1 PHE A 17 1.218 -17.337 1.192 1.00 0.00 C ATOM 261 CE2 PHE A 17 2.983 -18.251 -0.199 1.00 0.00 C ATOM 262 CZ PHE A 17 1.975 -18.431 0.757 1.00 0.00 C ATOM 0 H PHE A 17 3.142 -11.817 -1.007 1.00 0.00 H new ATOM 0 HA PHE A 17 2.022 -13.719 1.029 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.964 -14.236 -1.567 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.689 -14.493 -1.388 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.885 -15.217 1.009 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.011 -16.836 -1.457 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.441 -17.477 1.928 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.566 -19.096 -0.534 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.782 -19.415 1.159 1.00 0.00 H new ATOM 272 N TRP A 18 5.119 -12.818 0.407 1.00 0.00 N ATOM 273 CA TRP A 18 6.475 -12.835 1.032 1.00 0.00 C ATOM 274 C TRP A 18 6.589 -11.725 2.077 1.00 0.00 C ATOM 275 O TRP A 18 6.151 -10.615 1.867 1.00 0.00 O ATOM 276 CB TRP A 18 7.542 -12.630 -0.043 1.00 0.00 C ATOM 277 CG TRP A 18 8.894 -12.799 0.561 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.938 -11.984 0.327 1.00 0.00 C ATOM 279 CD2 TRP A 18 9.368 -13.825 1.485 1.00 0.00 C ATOM 280 NE1 TRP A 18 11.029 -12.434 1.050 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.726 -13.567 1.779 1.00 0.00 C ATOM 282 CE3 TRP A 18 8.759 -14.944 2.091 1.00 0.00 C ATOM 283 CZ2 TRP A 18 11.455 -14.384 2.642 1.00 0.00 C ATOM 284 CZ3 TRP A 18 9.492 -15.767 2.961 1.00 0.00 C ATOM 285 CH2 TRP A 18 10.838 -15.487 3.236 1.00 0.00 C ATOM 0 H TRP A 18 5.031 -12.251 -0.436 1.00 0.00 H new ATOM 0 HA TRP A 18 6.625 -13.800 1.517 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.401 -13.347 -0.852 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.448 -11.635 -0.479 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.927 -11.119 -0.320 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.944 -11.984 1.045 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.723 -15.169 1.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 12.492 -14.165 2.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.016 -16.621 3.421 1.00 0.00 H new ATOM 0 HH2 TRP A 18 11.397 -16.123 3.906 1.00 0.00 H new ATOM 296 N LEU A 19 7.176 -12.023 3.207 1.00 0.00 N ATOM 297 CA LEU A 19 7.319 -10.988 4.271 1.00 0.00 C ATOM 298 C LEU A 19 8.772 -10.507 4.342 1.00 0.00 C ATOM 299 O LEU A 19 9.474 -10.767 5.298 1.00 0.00 O ATOM 300 CB LEU A 19 6.919 -11.588 5.619 1.00 0.00 C ATOM 301 CG LEU A 19 5.753 -12.551 5.421 1.00 0.00 C ATOM 302 CD1 LEU A 19 6.272 -13.986 5.453 1.00 0.00 C ATOM 303 CD2 LEU A 19 4.736 -12.352 6.548 1.00 0.00 C ATOM 0 H LEU A 19 7.562 -12.938 3.438 1.00 0.00 H new ATOM 0 HA LEU A 19 6.672 -10.142 4.036 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.766 -12.112 6.062 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.637 -10.796 6.312 1.00 0.00 H new ATOM 0 HG LEU A 19 5.276 -12.357 4.460 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.441 -14.677 5.312 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.001 -14.127 4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.746 -14.180 6.415 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.901 -13.039 6.410 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.213 -12.549 7.508 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.369 -11.326 6.530 1.00 0.00 H new ATOM 315 N GLY A 20 9.226 -9.805 3.340 1.00 0.00 N ATOM 316 CA GLY A 20 10.629 -9.304 3.356 1.00 0.00 C ATOM 317 C GLY A 20 10.783 -8.212 2.304 1.00 0.00 C ATOM 318 O GLY A 20 9.850 -7.495 2.001 1.00 0.00 O ATOM 0 H GLY A 20 8.686 -9.557 2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.877 -8.913 4.343 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.322 -10.121 3.154 1.00 0.00 H new ATOM 322 N LYS A 21 11.948 -8.077 1.735 1.00 0.00 N ATOM 323 CA LYS A 21 12.137 -7.029 0.698 1.00 0.00 C ATOM 324 C LYS A 21 10.974 -7.110 -0.292 1.00 0.00 C ATOM 325 O LYS A 21 10.638 -8.171 -0.779 1.00 0.00 O ATOM 326 CB LYS A 21 13.460 -7.264 -0.036 1.00 0.00 C ATOM 327 CG LYS A 21 14.322 -6.004 0.050 1.00 0.00 C ATOM 328 CD LYS A 21 15.685 -6.356 0.650 1.00 0.00 C ATOM 329 CE LYS A 21 16.657 -6.730 -0.470 1.00 0.00 C ATOM 330 NZ LYS A 21 16.876 -5.550 -1.353 1.00 0.00 N ATOM 0 H LYS A 21 12.771 -8.643 1.942 1.00 0.00 H new ATOM 0 HA LYS A 21 12.162 -6.043 1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.988 -8.109 0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.270 -7.517 -1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.451 -5.571 -0.942 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.826 -5.253 0.664 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.074 -5.509 1.216 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.583 -7.186 1.349 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.605 -7.062 -0.047 1.00 0.00 H new ATOM 0 HE3 LYS A 21 16.258 -7.562 -1.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 17.895 -5.360 -1.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 16.486 -5.746 -2.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 16.399 -4.720 -0.947 1.00 0.00 H new ATOM 344 N ASN A 22 10.342 -6.007 -0.581 1.00 0.00 N ATOM 345 CA ASN A 22 9.190 -6.043 -1.526 1.00 0.00 C ATOM 346 C ASN A 22 9.642 -5.635 -2.927 1.00 0.00 C ATOM 347 O ASN A 22 10.623 -4.939 -3.101 1.00 0.00 O ATOM 348 CB ASN A 22 8.105 -5.082 -1.039 1.00 0.00 C ATOM 349 CG ASN A 22 6.880 -5.882 -0.590 1.00 0.00 C ATOM 350 OD1 ASN A 22 6.483 -5.814 0.555 1.00 0.00 O ATOM 351 ND2 ASN A 22 6.262 -6.644 -1.451 1.00 0.00 N ATOM 0 H ASN A 22 10.571 -5.086 -0.206 1.00 0.00 H new ATOM 0 HA ASN A 22 8.794 -7.058 -1.565 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.482 -4.479 -0.213 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.830 -4.392 -1.837 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.445 -7.182 -1.162 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.596 -6.701 -2.413 1.00 0.00 H new ATOM 358 N GLU A 23 8.925 -6.069 -3.930 1.00 0.00 N ATOM 359 CA GLU A 23 9.296 -5.720 -5.327 1.00 0.00 C ATOM 360 C GLU A 23 8.422 -4.562 -5.816 1.00 0.00 C ATOM 361 O GLU A 23 8.900 -3.476 -6.079 1.00 0.00 O ATOM 362 CB GLU A 23 9.069 -6.935 -6.230 1.00 0.00 C ATOM 363 CG GLU A 23 10.351 -7.244 -7.005 1.00 0.00 C ATOM 364 CD GLU A 23 10.230 -8.617 -7.668 1.00 0.00 C ATOM 365 OE1 GLU A 23 9.778 -9.536 -7.004 1.00 0.00 O ATOM 366 OE2 GLU A 23 10.593 -8.727 -8.826 1.00 0.00 O ATOM 0 H GLU A 23 8.094 -6.653 -3.838 1.00 0.00 H new ATOM 0 HA GLU A 23 10.345 -5.425 -5.360 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.778 -7.797 -5.630 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.251 -6.738 -6.923 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.525 -6.478 -7.761 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.208 -7.228 -6.332 1.00 0.00 H new ATOM 373 N HIS A 24 7.142 -4.788 -5.945 1.00 0.00 N ATOM 374 CA HIS A 24 6.231 -3.707 -6.426 1.00 0.00 C ATOM 375 C HIS A 24 5.774 -2.849 -5.241 1.00 0.00 C ATOM 376 O HIS A 24 5.288 -1.748 -5.412 1.00 0.00 O ATOM 377 CB HIS A 24 5.003 -4.340 -7.091 1.00 0.00 C ATOM 378 CG HIS A 24 4.937 -3.938 -8.540 1.00 0.00 C ATOM 379 ND1 HIS A 24 4.094 -2.932 -8.990 1.00 0.00 N ATOM 380 CD2 HIS A 24 5.587 -4.409 -9.653 1.00 0.00 C ATOM 381 CE1 HIS A 24 4.257 -2.834 -10.322 1.00 0.00 C ATOM 382 NE2 HIS A 24 5.156 -3.713 -10.777 1.00 0.00 N ATOM 0 H HIS A 24 6.686 -5.677 -5.738 1.00 0.00 H new ATOM 0 HA HIS A 24 6.761 -3.081 -7.144 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.054 -5.426 -7.008 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.096 -4.023 -6.576 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.322 -5.200 -9.656 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.726 -2.131 -10.947 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.460 -3.845 -11.742 1.00 0.00 H new ATOM 390 N CYS A 25 5.918 -3.344 -4.043 1.00 0.00 N ATOM 391 CA CYS A 25 5.482 -2.555 -2.854 1.00 0.00 C ATOM 392 C CYS A 25 6.664 -1.752 -2.305 1.00 0.00 C ATOM 393 O CYS A 25 6.487 -0.750 -1.641 1.00 0.00 O ATOM 394 CB CYS A 25 4.966 -3.510 -1.773 1.00 0.00 C ATOM 395 SG CYS A 25 3.616 -2.719 -0.857 1.00 0.00 S ATOM 0 H CYS A 25 6.318 -4.259 -3.835 1.00 0.00 H new ATOM 0 HA CYS A 25 4.687 -1.869 -3.146 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.616 -4.436 -2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.775 -3.775 -1.092 1.00 0.00 H new ATOM 400 N ASN A 26 7.866 -2.186 -2.571 1.00 0.00 N ATOM 401 CA ASN A 26 9.056 -1.448 -2.058 1.00 0.00 C ATOM 402 C ASN A 26 9.427 -0.324 -3.030 1.00 0.00 C ATOM 403 O ASN A 26 9.906 0.720 -2.631 1.00 0.00 O ATOM 404 CB ASN A 26 10.232 -2.419 -1.920 1.00 0.00 C ATOM 405 CG ASN A 26 11.425 -1.697 -1.293 1.00 0.00 C ATOM 406 OD1 ASN A 26 11.263 -0.695 -0.627 1.00 0.00 O ATOM 407 ND2 ASN A 26 12.628 -2.170 -1.477 1.00 0.00 N ATOM 0 H ASN A 26 8.076 -3.019 -3.121 1.00 0.00 H new ATOM 0 HA ASN A 26 8.824 -1.015 -1.085 1.00 0.00 H new ATOM 0 HB2 ASN A 26 9.943 -3.269 -1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.507 -2.814 -2.898 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.431 -1.698 -1.061 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.765 -3.012 -2.036 1.00 0.00 H new ATOM 414 N THR A 27 9.210 -0.525 -4.301 1.00 0.00 N ATOM 415 CA THR A 27 9.550 0.535 -5.290 1.00 0.00 C ATOM 416 C THR A 27 8.356 1.475 -5.458 1.00 0.00 C ATOM 417 O THR A 27 8.505 2.630 -5.809 1.00 0.00 O ATOM 418 CB THR A 27 9.886 -0.107 -6.639 1.00 0.00 C ATOM 419 OG1 THR A 27 10.943 -1.041 -6.467 1.00 0.00 O ATOM 420 CG2 THR A 27 10.315 0.974 -7.633 1.00 0.00 C ATOM 0 H THR A 27 8.812 -1.377 -4.696 1.00 0.00 H new ATOM 0 HA THR A 27 10.412 1.099 -4.933 1.00 0.00 H new ATOM 0 HB THR A 27 9.005 -0.620 -7.025 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.569 -1.937 -6.334 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.553 0.513 -8.592 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.503 1.689 -7.766 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.195 1.491 -7.251 1.00 0.00 H new ATOM 428 N GLU A 28 7.169 0.991 -5.211 1.00 0.00 N ATOM 429 CA GLU A 28 5.967 1.857 -5.358 1.00 0.00 C ATOM 430 C GLU A 28 5.972 2.930 -4.267 1.00 0.00 C ATOM 431 O GLU A 28 5.723 4.091 -4.524 1.00 0.00 O ATOM 432 CB GLU A 28 4.700 1.005 -5.226 1.00 0.00 C ATOM 433 CG GLU A 28 3.471 1.916 -5.271 1.00 0.00 C ATOM 434 CD GLU A 28 2.538 1.466 -6.396 1.00 0.00 C ATOM 435 OE1 GLU A 28 3.027 0.880 -7.347 1.00 0.00 O ATOM 436 OE2 GLU A 28 1.349 1.718 -6.286 1.00 0.00 O ATOM 0 H GLU A 28 6.981 0.034 -4.914 1.00 0.00 H new ATOM 0 HA GLU A 28 5.985 2.333 -6.338 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.654 0.273 -6.033 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.719 0.447 -4.290 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.947 1.884 -4.316 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.778 2.950 -5.431 1.00 0.00 H new ATOM 443 N CYS A 29 6.251 2.551 -3.047 1.00 0.00 N ATOM 444 CA CYS A 29 6.268 3.551 -1.938 1.00 0.00 C ATOM 445 C CYS A 29 7.437 4.520 -2.136 1.00 0.00 C ATOM 446 O CYS A 29 7.321 5.704 -1.887 1.00 0.00 O ATOM 447 CB CYS A 29 6.427 2.829 -0.597 1.00 0.00 C ATOM 448 SG CYS A 29 5.523 3.734 0.685 1.00 0.00 S ATOM 0 H CYS A 29 6.468 1.593 -2.771 1.00 0.00 H new ATOM 0 HA CYS A 29 5.331 4.108 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.049 1.810 -0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.482 2.758 -0.332 1.00 0.00 H new ATOM 453 N LYS A 30 8.562 4.028 -2.576 1.00 0.00 N ATOM 454 CA LYS A 30 9.735 4.928 -2.782 1.00 0.00 C ATOM 455 C LYS A 30 9.413 5.949 -3.874 1.00 0.00 C ATOM 456 O LYS A 30 9.939 7.045 -3.883 1.00 0.00 O ATOM 457 CB LYS A 30 10.951 4.097 -3.200 1.00 0.00 C ATOM 458 CG LYS A 30 11.779 3.749 -1.961 1.00 0.00 C ATOM 459 CD LYS A 30 13.209 3.403 -2.379 1.00 0.00 C ATOM 460 CE LYS A 30 13.968 4.689 -2.721 1.00 0.00 C ATOM 461 NZ LYS A 30 14.430 5.345 -1.465 1.00 0.00 N ATOM 0 H LYS A 30 8.721 3.046 -2.801 1.00 0.00 H new ATOM 0 HA LYS A 30 9.956 5.452 -1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.627 3.185 -3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.559 4.655 -3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.786 4.590 -1.268 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.329 2.907 -1.436 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.716 2.872 -1.573 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.196 2.736 -3.241 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.822 4.461 -3.359 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.323 5.366 -3.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.058 6.140 -1.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.608 5.698 -0.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.947 4.655 -0.883 1.00 0.00 H new ATOM 475 N ALA A 31 8.556 5.598 -4.796 1.00 0.00 N ATOM 476 CA ALA A 31 8.201 6.551 -5.889 1.00 0.00 C ATOM 477 C ALA A 31 8.014 7.953 -5.303 1.00 0.00 C ATOM 478 O ALA A 31 7.647 8.112 -4.157 1.00 0.00 O ATOM 479 CB ALA A 31 6.901 6.098 -6.556 1.00 0.00 C ATOM 0 H ALA A 31 8.087 4.693 -4.840 1.00 0.00 H new ATOM 0 HA ALA A 31 9.001 6.571 -6.629 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.640 6.793 -7.354 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.035 5.100 -6.973 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.100 6.078 -5.817 1.00 0.00 H new ATOM 485 N LYS A 32 8.266 8.972 -6.080 1.00 0.00 N ATOM 486 CA LYS A 32 8.103 10.361 -5.559 1.00 0.00 C ATOM 487 C LYS A 32 6.628 10.767 -5.624 1.00 0.00 C ATOM 488 O LYS A 32 6.253 11.846 -5.211 1.00 0.00 O ATOM 489 CB LYS A 32 8.945 11.332 -6.397 1.00 0.00 C ATOM 490 CG LYS A 32 8.497 11.284 -7.861 1.00 0.00 C ATOM 491 CD LYS A 32 9.510 12.038 -8.727 1.00 0.00 C ATOM 492 CE LYS A 32 8.771 12.978 -9.681 1.00 0.00 C ATOM 493 NZ LYS A 32 9.624 13.239 -10.876 1.00 0.00 N ATOM 0 H LYS A 32 8.576 8.904 -7.049 1.00 0.00 H new ATOM 0 HA LYS A 32 8.440 10.397 -4.523 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.840 12.345 -6.009 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.000 11.069 -6.322 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.416 10.249 -8.194 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.508 11.731 -7.965 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.191 12.607 -8.095 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.116 11.331 -9.294 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.824 12.534 -9.986 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.536 13.915 -9.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.124 13.878 -11.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.517 13.680 -10.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.827 12.341 -11.360 1.00 0.00 H new ATOM 507 N ASN A 33 5.789 9.911 -6.138 1.00 0.00 N ATOM 508 CA ASN A 33 4.337 10.248 -6.226 1.00 0.00 C ATOM 509 C ASN A 33 3.711 10.169 -4.832 1.00 0.00 C ATOM 510 O ASN A 33 2.616 10.643 -4.603 1.00 0.00 O ATOM 511 CB ASN A 33 3.638 9.252 -7.155 1.00 0.00 C ATOM 512 CG ASN A 33 4.166 7.842 -6.889 1.00 0.00 C ATOM 513 OD1 ASN A 33 4.332 7.447 -5.752 1.00 0.00 O ATOM 514 ND2 ASN A 33 4.440 7.061 -7.898 1.00 0.00 N ATOM 0 H ASN A 33 6.044 8.993 -6.501 1.00 0.00 H new ATOM 0 HA ASN A 33 4.221 11.257 -6.621 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.560 9.284 -6.994 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.813 9.526 -8.195 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.794 6.119 -7.732 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.301 7.393 -8.852 1.00 0.00 H new ATOM 521 N GLN A 34 4.399 9.571 -3.900 1.00 0.00 N ATOM 522 CA GLN A 34 3.849 9.454 -2.519 1.00 0.00 C ATOM 523 C GLN A 34 4.819 10.117 -1.535 1.00 0.00 C ATOM 524 O GLN A 34 4.465 11.040 -0.828 1.00 0.00 O ATOM 525 CB GLN A 34 3.684 7.976 -2.166 1.00 0.00 C ATOM 526 CG GLN A 34 2.209 7.586 -2.285 1.00 0.00 C ATOM 527 CD GLN A 34 1.822 6.693 -1.105 1.00 0.00 C ATOM 528 OE1 GLN A 34 0.829 6.931 -0.449 1.00 0.00 O ATOM 529 NE2 GLN A 34 2.570 5.666 -0.808 1.00 0.00 N ATOM 0 H GLN A 34 5.321 9.157 -4.035 1.00 0.00 H new ATOM 0 HA GLN A 34 2.879 9.949 -2.461 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.289 7.362 -2.833 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.040 7.791 -1.152 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.585 8.480 -2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.035 7.061 -3.225 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.404 5.466 -1.360 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.320 5.063 -0.024 1.00 0.00 H new ATOM 538 N GLY A 35 6.043 9.659 -1.487 1.00 0.00 N ATOM 539 CA GLY A 35 7.031 10.271 -0.552 1.00 0.00 C ATOM 540 C GLY A 35 7.369 9.285 0.565 1.00 0.00 C ATOM 541 O GLY A 35 8.287 9.495 1.332 1.00 0.00 O ATOM 0 H GLY A 35 6.400 8.890 -2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.936 10.545 -1.094 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.624 11.189 -0.128 1.00 0.00 H new ATOM 545 N GLY A 36 6.639 8.211 0.667 1.00 0.00 N ATOM 546 CA GLY A 36 6.928 7.220 1.741 1.00 0.00 C ATOM 547 C GLY A 36 8.088 6.319 1.312 1.00 0.00 C ATOM 548 O GLY A 36 7.997 5.593 0.342 1.00 0.00 O ATOM 0 H GLY A 36 5.857 7.976 0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.179 7.736 2.668 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.042 6.618 1.942 1.00 0.00 H new ATOM 552 N SER A 37 9.176 6.357 2.032 1.00 0.00 N ATOM 553 CA SER A 37 10.339 5.500 1.671 1.00 0.00 C ATOM 554 C SER A 37 10.336 4.249 2.549 1.00 0.00 C ATOM 555 O SER A 37 11.248 3.447 2.509 1.00 0.00 O ATOM 556 CB SER A 37 11.635 6.279 1.896 1.00 0.00 C ATOM 557 OG SER A 37 11.965 6.255 3.281 1.00 0.00 O ATOM 0 H SER A 37 9.309 6.945 2.855 1.00 0.00 H new ATOM 0 HA SER A 37 10.269 5.210 0.623 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.443 5.840 1.310 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.518 7.308 1.556 1.00 0.00 H new ATOM 0 HG SER A 37 12.797 6.752 3.428 1.00 0.00 H new ATOM 563 N TYR A 38 9.314 4.077 3.345 1.00 0.00 N ATOM 564 CA TYR A 38 9.249 2.882 4.227 1.00 0.00 C ATOM 565 C TYR A 38 8.002 2.063 3.886 1.00 0.00 C ATOM 566 O TYR A 38 6.894 2.562 3.899 1.00 0.00 O ATOM 567 CB TYR A 38 9.180 3.332 5.686 1.00 0.00 C ATOM 568 CG TYR A 38 10.234 2.603 6.481 1.00 0.00 C ATOM 569 CD1 TYR A 38 11.548 3.083 6.505 1.00 0.00 C ATOM 570 CD2 TYR A 38 9.897 1.446 7.190 1.00 0.00 C ATOM 571 CE1 TYR A 38 12.528 2.404 7.237 1.00 0.00 C ATOM 572 CE2 TYR A 38 10.877 0.765 7.922 1.00 0.00 C ATOM 573 CZ TYR A 38 12.192 1.244 7.946 1.00 0.00 C ATOM 574 OH TYR A 38 13.158 0.572 8.668 1.00 0.00 O ATOM 0 H TYR A 38 8.522 4.715 3.420 1.00 0.00 H new ATOM 0 HA TYR A 38 10.138 2.269 4.076 1.00 0.00 H new ATOM 0 HB2 TYR A 38 9.336 4.409 5.755 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.191 3.126 6.096 1.00 0.00 H new ATOM 0 HD1 TYR A 38 11.806 3.978 5.958 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.882 1.078 7.173 1.00 0.00 H new ATOM 0 HE1 TYR A 38 13.542 2.774 7.255 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.618 -0.130 8.468 1.00 0.00 H new ATOM 0 HH TYR A 38 12.757 -0.211 9.101 1.00 0.00 H new ATOM 584 N GLY A 39 8.176 0.810 3.580 1.00 0.00 N ATOM 585 CA GLY A 39 7.008 -0.050 3.237 1.00 0.00 C ATOM 586 C GLY A 39 7.477 -1.496 3.115 1.00 0.00 C ATOM 587 O GLY A 39 8.657 -1.773 3.113 1.00 0.00 O ATOM 0 H GLY A 39 9.081 0.340 3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.240 0.033 4.006 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.559 0.281 2.301 1.00 0.00 H new ATOM 591 N TYR A 40 6.565 -2.422 3.015 1.00 0.00 N ATOM 592 CA TYR A 40 6.974 -3.850 2.893 1.00 0.00 C ATOM 593 C TYR A 40 5.750 -4.745 2.966 1.00 0.00 C ATOM 594 O TYR A 40 4.622 -4.291 2.905 1.00 0.00 O ATOM 595 CB TYR A 40 7.913 -4.218 4.040 1.00 0.00 C ATOM 596 CG TYR A 40 7.274 -3.849 5.361 1.00 0.00 C ATOM 597 CD1 TYR A 40 6.168 -4.569 5.834 1.00 0.00 C ATOM 598 CD2 TYR A 40 7.793 -2.793 6.117 1.00 0.00 C ATOM 599 CE1 TYR A 40 5.584 -4.230 7.059 1.00 0.00 C ATOM 600 CE2 TYR A 40 7.210 -2.454 7.343 1.00 0.00 C ATOM 601 CZ TYR A 40 6.105 -3.173 7.814 1.00 0.00 C ATOM 602 OH TYR A 40 5.533 -2.840 9.024 1.00 0.00 O ATOM 0 H TYR A 40 5.559 -2.254 3.012 1.00 0.00 H new ATOM 0 HA TYR A 40 7.479 -3.988 1.937 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.131 -5.286 4.016 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.863 -3.696 3.926 1.00 0.00 H new ATOM 0 HD1 TYR A 40 5.767 -5.386 5.252 1.00 0.00 H new ATOM 0 HD2 TYR A 40 8.645 -2.238 5.754 1.00 0.00 H new ATOM 0 HE1 TYR A 40 4.731 -4.784 7.422 1.00 0.00 H new ATOM 0 HE2 TYR A 40 7.612 -1.638 7.925 1.00 0.00 H new ATOM 0 HH TYR A 40 4.779 -3.439 9.206 1.00 0.00 H new ATOM 612 N CYS A 41 5.968 -6.021 3.111 1.00 0.00 N ATOM 613 CA CYS A 41 4.830 -6.966 3.206 1.00 0.00 C ATOM 614 C CYS A 41 4.745 -7.501 4.635 1.00 0.00 C ATOM 615 O CYS A 41 5.580 -8.270 5.071 1.00 0.00 O ATOM 616 CB CYS A 41 5.040 -8.129 2.236 1.00 0.00 C ATOM 617 SG CYS A 41 3.801 -9.413 2.551 1.00 0.00 S ATOM 0 H CYS A 41 6.892 -6.449 3.168 1.00 0.00 H new ATOM 0 HA CYS A 41 3.905 -6.451 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.960 -7.777 1.207 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.043 -8.539 2.356 1.00 0.00 H new ATOM 622 N TYR A 42 3.743 -7.107 5.364 1.00 0.00 N ATOM 623 CA TYR A 42 3.596 -7.592 6.757 1.00 0.00 C ATOM 624 C TYR A 42 3.078 -9.014 6.725 1.00 0.00 C ATOM 625 O TYR A 42 3.186 -9.685 5.719 1.00 0.00 O ATOM 626 CB TYR A 42 2.613 -6.701 7.494 1.00 0.00 C ATOM 627 CG TYR A 42 3.203 -6.284 8.818 1.00 0.00 C ATOM 628 CD1 TYR A 42 3.942 -7.200 9.575 1.00 0.00 C ATOM 629 CD2 TYR A 42 3.012 -4.979 9.290 1.00 0.00 C ATOM 630 CE1 TYR A 42 4.489 -6.813 10.804 1.00 0.00 C ATOM 631 CE2 TYR A 42 3.559 -4.592 10.519 1.00 0.00 C ATOM 632 CZ TYR A 42 4.298 -5.510 11.276 1.00 0.00 C ATOM 633 OH TYR A 42 4.838 -5.130 12.488 1.00 0.00 O ATOM 0 H TYR A 42 3.015 -6.465 5.051 1.00 0.00 H new ATOM 0 HA TYR A 42 4.557 -7.565 7.270 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.383 -5.821 6.893 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.674 -7.232 7.654 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.090 -8.206 9.211 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.443 -4.271 8.706 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.059 -7.521 11.388 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.411 -3.586 10.883 1.00 0.00 H new ATOM 0 HH TYR A 42 4.613 -4.193 12.667 1.00 0.00 H new ATOM 643 N ALA A 43 2.521 -9.477 7.822 1.00 0.00 N ATOM 644 CA ALA A 43 1.977 -10.880 7.886 1.00 0.00 C ATOM 645 C ALA A 43 1.581 -11.347 6.498 1.00 0.00 C ATOM 646 O ALA A 43 2.016 -12.378 6.028 1.00 0.00 O ATOM 647 CB ALA A 43 0.750 -10.906 8.804 1.00 0.00 C ATOM 0 H ALA A 43 2.418 -8.941 8.684 1.00 0.00 H new ATOM 0 HA ALA A 43 2.745 -11.546 8.279 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.353 -11.920 8.853 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.037 -10.580 9.804 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.014 -10.236 8.409 1.00 0.00 H new ATOM 653 N PHE A 44 0.784 -10.577 5.834 1.00 0.00 N ATOM 654 CA PHE A 44 0.359 -10.941 4.453 1.00 0.00 C ATOM 655 C PHE A 44 -0.304 -9.734 3.770 1.00 0.00 C ATOM 656 O PHE A 44 -1.346 -9.861 3.159 1.00 0.00 O ATOM 657 CB PHE A 44 -0.643 -12.094 4.510 1.00 0.00 C ATOM 658 CG PHE A 44 0.090 -13.390 4.748 1.00 0.00 C ATOM 659 CD1 PHE A 44 1.147 -13.769 3.907 1.00 0.00 C ATOM 660 CD2 PHE A 44 -0.281 -14.213 5.815 1.00 0.00 C ATOM 661 CE1 PHE A 44 1.828 -14.971 4.136 1.00 0.00 C ATOM 662 CE2 PHE A 44 0.398 -15.413 6.045 1.00 0.00 C ATOM 663 CZ PHE A 44 1.452 -15.793 5.206 1.00 0.00 C ATOM 0 H PHE A 44 0.400 -9.700 6.186 1.00 0.00 H new ATOM 0 HA PHE A 44 1.238 -11.243 3.883 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.366 -11.922 5.307 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.204 -12.148 3.577 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.436 -13.134 3.083 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.094 -13.921 6.463 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.642 -15.264 3.489 1.00 0.00 H new ATOM 0 HE2 PHE A 44 0.109 -16.047 6.870 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.976 -16.721 5.384 1.00 0.00 H new ATOM 673 N ALA A 45 0.289 -8.565 3.854 1.00 0.00 N ATOM 674 CA ALA A 45 -0.331 -7.376 3.184 1.00 0.00 C ATOM 675 C ALA A 45 0.733 -6.298 2.974 1.00 0.00 C ATOM 676 O ALA A 45 1.871 -6.470 3.334 1.00 0.00 O ATOM 677 CB ALA A 45 -1.456 -6.812 4.059 1.00 0.00 C ATOM 0 H ALA A 45 1.162 -8.384 4.350 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.741 -7.682 2.222 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.902 -5.948 3.566 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.218 -7.577 4.210 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.049 -6.509 5.024 1.00 0.00 H new ATOM 683 N CYS A 46 0.369 -5.185 2.400 1.00 0.00 N ATOM 684 CA CYS A 46 1.371 -4.098 2.186 1.00 0.00 C ATOM 685 C CYS A 46 1.152 -3.007 3.239 1.00 0.00 C ATOM 686 O CYS A 46 0.137 -2.977 3.903 1.00 0.00 O ATOM 687 CB CYS A 46 1.192 -3.503 0.789 1.00 0.00 C ATOM 688 SG CYS A 46 2.395 -4.247 -0.346 1.00 0.00 S ATOM 0 H CYS A 46 -0.574 -4.979 2.070 1.00 0.00 H new ATOM 0 HA CYS A 46 2.379 -4.503 2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.178 -3.685 0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.328 -2.422 0.823 1.00 0.00 H new ATOM 693 N TRP A 47 2.092 -2.114 3.408 1.00 0.00 N ATOM 694 CA TRP A 47 1.912 -1.040 4.434 1.00 0.00 C ATOM 695 C TRP A 47 3.037 -0.003 4.307 1.00 0.00 C ATOM 696 O TRP A 47 4.204 -0.342 4.315 1.00 0.00 O ATOM 697 CB TRP A 47 1.955 -1.674 5.830 1.00 0.00 C ATOM 698 CG TRP A 47 1.153 -0.853 6.791 1.00 0.00 C ATOM 699 CD1 TRP A 47 0.947 0.478 6.691 1.00 0.00 C ATOM 700 CD2 TRP A 47 0.450 -1.284 7.995 1.00 0.00 C ATOM 701 NE1 TRP A 47 0.162 0.890 7.751 1.00 0.00 N ATOM 702 CE2 TRP A 47 -0.166 -0.157 8.582 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.289 -2.531 8.628 1.00 0.00 C ATOM 704 CZ2 TRP A 47 -0.911 -0.252 9.751 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.468 -2.635 9.813 1.00 0.00 C ATOM 706 CH2 TRP A 47 -1.064 -1.493 10.373 1.00 0.00 C ATOM 0 H TRP A 47 2.968 -2.080 2.887 1.00 0.00 H new ATOM 0 HA TRP A 47 0.954 -0.544 4.280 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.561 -2.689 5.789 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.987 -1.746 6.174 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.333 1.116 5.910 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.138 1.853 7.900 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.747 -3.412 8.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.369 0.629 10.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -0.590 -3.596 10.291 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.640 -1.575 11.283 1.00 0.00 H new ATOM 717 N CYS A 48 2.699 1.262 4.202 1.00 0.00 N ATOM 718 CA CYS A 48 3.760 2.305 4.088 1.00 0.00 C ATOM 719 C CYS A 48 3.756 3.161 5.358 1.00 0.00 C ATOM 720 O CYS A 48 2.829 3.114 6.143 1.00 0.00 O ATOM 721 CB CYS A 48 3.490 3.191 2.864 1.00 0.00 C ATOM 722 SG CYS A 48 4.174 2.402 1.381 1.00 0.00 S ATOM 0 H CYS A 48 1.741 1.611 4.191 1.00 0.00 H new ATOM 0 HA CYS A 48 4.732 1.827 3.970 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.418 3.346 2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.941 4.173 3.007 1.00 0.00 H new ATOM 727 N GLU A 49 4.786 3.935 5.577 1.00 0.00 N ATOM 728 CA GLU A 49 4.831 4.774 6.809 1.00 0.00 C ATOM 729 C GLU A 49 5.452 6.139 6.501 1.00 0.00 C ATOM 730 O GLU A 49 6.510 6.469 6.998 1.00 0.00 O ATOM 731 CB GLU A 49 5.684 4.072 7.861 1.00 0.00 C ATOM 732 CG GLU A 49 5.014 4.186 9.231 1.00 0.00 C ATOM 733 CD GLU A 49 4.615 5.641 9.482 1.00 0.00 C ATOM 734 OE1 GLU A 49 5.505 6.459 9.640 1.00 0.00 O ATOM 735 OE2 GLU A 49 3.425 5.912 9.514 1.00 0.00 O ATOM 0 H GLU A 49 5.593 4.022 4.960 1.00 0.00 H new ATOM 0 HA GLU A 49 3.815 4.917 7.176 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.814 3.023 7.596 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.678 4.518 7.894 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.134 3.544 9.272 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.695 3.844 10.011 1.00 0.00 H new ATOM 742 N GLY A 50 4.810 6.945 5.702 1.00 0.00 N ATOM 743 CA GLY A 50 5.394 8.289 5.402 1.00 0.00 C ATOM 744 C GLY A 50 4.799 8.886 4.121 1.00 0.00 C ATOM 745 O GLY A 50 5.479 9.045 3.128 1.00 0.00 O ATOM 0 H GLY A 50 3.920 6.739 5.248 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.209 8.962 6.239 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.475 8.202 5.296 1.00 0.00 H new ATOM 749 N LEU A 51 3.548 9.256 4.145 1.00 0.00 N ATOM 750 CA LEU A 51 2.936 9.883 2.936 1.00 0.00 C ATOM 751 C LEU A 51 1.710 10.711 3.365 1.00 0.00 C ATOM 752 O LEU A 51 1.024 10.361 4.300 1.00 0.00 O ATOM 753 CB LEU A 51 2.555 8.804 1.891 1.00 0.00 C ATOM 754 CG LEU A 51 1.365 7.952 2.362 1.00 0.00 C ATOM 755 CD1 LEU A 51 1.564 7.522 3.811 1.00 0.00 C ATOM 756 CD2 LEU A 51 0.076 8.761 2.229 1.00 0.00 C ATOM 0 H LEU A 51 2.924 9.153 4.945 1.00 0.00 H new ATOM 0 HA LEU A 51 3.660 10.546 2.462 1.00 0.00 H new ATOM 0 HB2 LEU A 51 2.306 9.285 0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.413 8.159 1.704 1.00 0.00 H new ATOM 0 HG LEU A 51 1.297 7.059 1.741 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.714 6.919 4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.478 6.934 3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.642 8.405 4.445 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.768 8.158 2.563 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.145 9.659 2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.070 9.044 1.187 1.00 0.00 H new ATOM 768 N PRO A 52 1.478 11.797 2.665 1.00 0.00 N ATOM 769 CA PRO A 52 0.346 12.691 2.960 1.00 0.00 C ATOM 770 C PRO A 52 -0.991 11.954 2.832 1.00 0.00 C ATOM 771 O PRO A 52 -1.151 11.064 2.026 1.00 0.00 O ATOM 772 CB PRO A 52 0.445 13.814 1.918 1.00 0.00 C ATOM 773 CG PRO A 52 1.701 13.528 1.040 1.00 0.00 C ATOM 774 CD PRO A 52 2.319 12.208 1.535 1.00 0.00 C ATOM 0 HA PRO A 52 0.388 13.069 3.981 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.454 13.846 1.302 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.532 14.784 2.407 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.425 13.452 -0.012 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.420 14.343 1.122 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.320 11.453 0.749 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.355 12.348 1.844 1.00 0.00 H new ATOM 782 N GLU A 53 -1.955 12.332 3.622 1.00 0.00 N ATOM 783 CA GLU A 53 -3.284 11.671 3.550 1.00 0.00 C ATOM 784 C GLU A 53 -3.932 11.990 2.199 1.00 0.00 C ATOM 785 O GLU A 53 -4.785 11.270 1.722 1.00 0.00 O ATOM 786 CB GLU A 53 -4.173 12.197 4.682 1.00 0.00 C ATOM 787 CG GLU A 53 -5.636 11.833 4.406 1.00 0.00 C ATOM 788 CD GLU A 53 -6.398 11.738 5.727 1.00 0.00 C ATOM 789 OE1 GLU A 53 -6.901 12.756 6.173 1.00 0.00 O ATOM 790 OE2 GLU A 53 -6.467 10.648 6.272 1.00 0.00 O ATOM 0 H GLU A 53 -1.878 13.074 4.318 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.166 10.592 3.653 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.856 11.770 5.634 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.068 13.279 4.767 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.094 12.585 3.764 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.691 10.883 3.874 1.00 0.00 H new ATOM 797 N SER A 54 -3.536 13.071 1.586 1.00 0.00 N ATOM 798 CA SER A 54 -4.129 13.448 0.273 1.00 0.00 C ATOM 799 C SER A 54 -4.028 12.271 -0.704 1.00 0.00 C ATOM 800 O SER A 54 -5.022 11.803 -1.223 1.00 0.00 O ATOM 801 CB SER A 54 -3.385 14.653 -0.297 1.00 0.00 C ATOM 802 OG SER A 54 -3.967 15.848 0.212 1.00 0.00 O ATOM 0 H SER A 54 -2.825 13.711 1.939 1.00 0.00 H new ATOM 0 HA SER A 54 -5.179 13.704 0.415 1.00 0.00 H new ATOM 0 HB2 SER A 54 -2.330 14.605 -0.027 1.00 0.00 H new ATOM 0 HB3 SER A 54 -3.436 14.645 -1.386 1.00 0.00 H new ATOM 0 HG SER A 54 -3.491 16.624 -0.150 1.00 0.00 H new ATOM 808 N THR A 55 -2.838 11.789 -0.970 1.00 0.00 N ATOM 809 CA THR A 55 -2.706 10.651 -1.920 1.00 0.00 C ATOM 810 C THR A 55 -3.732 9.564 -1.552 1.00 0.00 C ATOM 811 O THR A 55 -4.035 9.373 -0.391 1.00 0.00 O ATOM 812 CB THR A 55 -1.281 10.079 -1.864 1.00 0.00 C ATOM 813 OG1 THR A 55 -1.268 8.782 -2.448 1.00 0.00 O ATOM 814 CG2 THR A 55 -0.799 9.997 -0.419 1.00 0.00 C ATOM 0 H THR A 55 -1.964 12.133 -0.573 1.00 0.00 H new ATOM 0 HA THR A 55 -2.897 10.999 -2.935 1.00 0.00 H new ATOM 0 HB THR A 55 -0.613 10.737 -2.419 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.571 8.239 -2.024 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.212 9.590 -0.395 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.799 10.994 0.022 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.465 9.348 0.150 1.00 0.00 H new ATOM 822 N PRO A 56 -4.236 8.889 -2.561 1.00 0.00 N ATOM 823 CA PRO A 56 -5.228 7.820 -2.373 1.00 0.00 C ATOM 824 C PRO A 56 -4.687 6.721 -1.450 1.00 0.00 C ATOM 825 O PRO A 56 -3.609 6.198 -1.650 1.00 0.00 O ATOM 826 CB PRO A 56 -5.488 7.269 -3.784 1.00 0.00 C ATOM 827 CG PRO A 56 -4.637 8.115 -4.780 1.00 0.00 C ATOM 828 CD PRO A 56 -3.849 9.143 -3.954 1.00 0.00 C ATOM 0 HA PRO A 56 -6.139 8.189 -1.902 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.212 6.216 -3.842 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -6.547 7.335 -4.032 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -3.959 7.475 -5.345 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -5.279 8.616 -5.504 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.775 9.021 -4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.096 10.162 -4.253 1.00 0.00 H new ATOM 836 N THR A 57 -5.440 6.367 -0.445 1.00 0.00 N ATOM 837 CA THR A 57 -4.994 5.301 0.496 1.00 0.00 C ATOM 838 C THR A 57 -6.160 4.924 1.413 1.00 0.00 C ATOM 839 O THR A 57 -6.723 5.766 2.085 1.00 0.00 O ATOM 840 CB THR A 57 -3.827 5.819 1.342 1.00 0.00 C ATOM 841 OG1 THR A 57 -3.750 7.236 1.219 1.00 0.00 O ATOM 842 CG2 THR A 57 -2.521 5.180 0.858 1.00 0.00 C ATOM 0 H THR A 57 -6.351 6.773 -0.234 1.00 0.00 H new ATOM 0 HA THR A 57 -4.670 4.426 -0.068 1.00 0.00 H new ATOM 0 HB THR A 57 -3.985 5.556 2.388 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.005 7.571 1.760 1.00 0.00 H new ATOM 0 HG21 THR A 57 -1.691 5.549 1.460 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.588 4.097 0.957 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.354 5.440 -0.187 1.00 0.00 H new ATOM 850 N TYR A 58 -6.528 3.667 1.442 1.00 0.00 N ATOM 851 CA TYR A 58 -7.660 3.236 2.315 1.00 0.00 C ATOM 852 C TYR A 58 -7.570 3.966 3.659 1.00 0.00 C ATOM 853 O TYR A 58 -6.489 4.281 4.114 1.00 0.00 O ATOM 854 CB TYR A 58 -7.576 1.722 2.549 1.00 0.00 C ATOM 855 CG TYR A 58 -8.897 1.081 2.187 1.00 0.00 C ATOM 856 CD1 TYR A 58 -9.286 0.989 0.846 1.00 0.00 C ATOM 857 CD2 TYR A 58 -9.735 0.584 3.194 1.00 0.00 C ATOM 858 CE1 TYR A 58 -10.511 0.401 0.510 1.00 0.00 C ATOM 859 CE2 TYR A 58 -10.961 -0.004 2.859 1.00 0.00 C ATOM 860 CZ TYR A 58 -11.349 -0.096 1.518 1.00 0.00 C ATOM 861 OH TYR A 58 -12.557 -0.676 1.189 1.00 0.00 O ATOM 0 H TYR A 58 -6.093 2.922 0.898 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.607 3.477 1.832 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.775 1.294 1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -7.334 1.517 3.592 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.640 1.372 0.070 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.435 0.654 4.229 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.810 0.330 -0.525 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -11.607 -0.386 3.636 1.00 0.00 H new ATOM 0 HH TYR A 58 -12.482 -1.117 0.317 1.00 0.00 H new ATOM 871 N PRO A 59 -8.708 4.196 4.275 1.00 0.00 N ATOM 872 CA PRO A 59 -10.027 3.889 3.684 1.00 0.00 C ATOM 873 C PRO A 59 -10.329 4.810 2.486 1.00 0.00 C ATOM 874 O PRO A 59 -9.568 5.698 2.162 1.00 0.00 O ATOM 875 CB PRO A 59 -11.031 4.158 4.815 1.00 0.00 C ATOM 876 CG PRO A 59 -10.237 4.773 6.008 1.00 0.00 C ATOM 877 CD PRO A 59 -8.748 4.766 5.623 1.00 0.00 C ATOM 0 HA PRO A 59 -10.072 2.866 3.310 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -11.812 4.841 4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -11.524 3.234 5.118 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.576 5.789 6.211 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.401 4.194 6.917 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.332 5.773 5.638 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.162 4.169 6.322 1.00 0.00 H new ATOM 885 N LEU A 60 -11.444 4.591 1.833 1.00 0.00 N ATOM 886 CA LEU A 60 -11.815 5.438 0.658 1.00 0.00 C ATOM 887 C LEU A 60 -13.335 5.355 0.437 1.00 0.00 C ATOM 888 O LEU A 60 -13.795 4.592 -0.388 1.00 0.00 O ATOM 889 CB LEU A 60 -11.089 4.927 -0.591 1.00 0.00 C ATOM 890 CG LEU A 60 -9.939 5.872 -0.940 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.006 5.200 -1.951 1.00 0.00 C ATOM 892 CD2 LEU A 60 -10.505 7.156 -1.548 1.00 0.00 C ATOM 0 H LEU A 60 -12.115 3.859 2.065 1.00 0.00 H new ATOM 0 HA LEU A 60 -11.526 6.472 0.845 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -10.706 3.922 -0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.785 4.861 -1.427 1.00 0.00 H new ATOM 0 HG LEU A 60 -9.380 6.109 -0.035 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.188 5.877 -2.197 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.602 4.284 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -9.563 4.960 -2.857 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.687 7.832 -1.798 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -11.065 6.915 -2.451 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -11.167 7.638 -0.829 1.00 0.00 H new ATOM 904 N PRO A 61 -14.066 6.147 1.187 1.00 0.00 N ATOM 905 CA PRO A 61 -15.534 6.182 1.092 1.00 0.00 C ATOM 906 C PRO A 61 -15.981 6.554 -0.326 1.00 0.00 C ATOM 907 O PRO A 61 -15.836 7.678 -0.762 1.00 0.00 O ATOM 908 CB PRO A 61 -15.971 7.254 2.100 1.00 0.00 C ATOM 909 CG PRO A 61 -14.682 7.811 2.778 1.00 0.00 C ATOM 910 CD PRO A 61 -13.482 7.060 2.174 1.00 0.00 C ATOM 0 HA PRO A 61 -15.980 5.211 1.308 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -16.516 8.053 1.598 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -16.643 6.829 2.845 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -14.590 8.883 2.605 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -14.722 7.665 3.857 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -12.779 7.750 1.707 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -12.931 6.514 2.940 1.00 0.00 H new ATOM 918 N ASN A 62 -16.533 5.610 -1.041 1.00 0.00 N ATOM 919 CA ASN A 62 -17.001 5.884 -2.429 1.00 0.00 C ATOM 920 C ASN A 62 -17.176 4.553 -3.161 1.00 0.00 C ATOM 921 O ASN A 62 -17.972 4.427 -4.070 1.00 0.00 O ATOM 922 CB ASN A 62 -15.965 6.740 -3.164 1.00 0.00 C ATOM 923 CG ASN A 62 -16.569 8.107 -3.489 1.00 0.00 C ATOM 924 OD1 ASN A 62 -16.560 8.534 -4.721 1.00 0.00 O flip ATOM 925 ND2 ASN A 62 -17.054 8.795 -2.613 1.00 0.00 N flip ATOM 0 H ASN A 62 -16.680 4.653 -0.719 1.00 0.00 H new ATOM 0 HA ASN A 62 -17.949 6.420 -2.400 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -15.075 6.862 -2.547 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -15.651 6.242 -4.081 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -17.062 8.462 -1.649 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -17.453 9.705 -2.842 1.00 0.00 H new ATOM 932 N LYS A 63 -16.430 3.558 -2.765 1.00 0.00 N ATOM 933 CA LYS A 63 -16.538 2.227 -3.422 1.00 0.00 C ATOM 934 C LYS A 63 -16.245 1.135 -2.391 1.00 0.00 C ATOM 935 O LYS A 63 -15.285 0.399 -2.505 1.00 0.00 O ATOM 936 CB LYS A 63 -15.521 2.145 -4.562 1.00 0.00 C ATOM 937 CG LYS A 63 -16.181 1.526 -5.796 1.00 0.00 C ATOM 938 CD LYS A 63 -15.142 0.725 -6.585 1.00 0.00 C ATOM 939 CE LYS A 63 -15.369 -0.771 -6.357 1.00 0.00 C ATOM 940 NZ LYS A 63 -16.672 -1.172 -6.956 1.00 0.00 N ATOM 0 H LYS A 63 -15.747 3.612 -2.010 1.00 0.00 H new ATOM 0 HA LYS A 63 -17.542 2.090 -3.822 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -15.145 3.140 -4.799 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -14.664 1.545 -4.256 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -17.003 0.877 -5.494 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -16.606 2.308 -6.425 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -15.218 0.957 -7.647 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -14.137 1.003 -6.269 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.558 -1.345 -6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -15.364 -0.992 -5.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -16.616 -2.159 -7.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -17.424 -1.084 -6.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -16.887 -0.554 -7.764 1.00 0.00 H new ATOM 954 N SER A 64 -17.063 1.032 -1.379 1.00 0.00 N ATOM 955 CA SER A 64 -16.832 -0.008 -0.335 1.00 0.00 C ATOM 956 C SER A 64 -16.658 -1.376 -1.000 1.00 0.00 C ATOM 957 O SER A 64 -17.301 -1.683 -1.983 1.00 0.00 O ATOM 958 CB SER A 64 -18.029 -0.051 0.613 1.00 0.00 C ATOM 959 OG SER A 64 -17.567 0.005 1.955 1.00 0.00 O ATOM 0 H SER A 64 -17.881 1.623 -1.230 1.00 0.00 H new ATOM 0 HA SER A 64 -15.930 0.237 0.226 1.00 0.00 H new ATOM 0 HB2 SER A 64 -18.698 0.786 0.411 1.00 0.00 H new ATOM 0 HB3 SER A 64 -18.603 -0.964 0.452 1.00 0.00 H new ATOM 0 HG SER A 64 -18.333 -0.021 2.566 1.00 0.00 H new ATOM 965 N CYS A 65 -15.793 -2.200 -0.470 1.00 0.00 N ATOM 966 CA CYS A 65 -15.579 -3.547 -1.071 1.00 0.00 C ATOM 967 C CYS A 65 -16.668 -4.504 -0.580 1.00 0.00 C ATOM 968 O CYS A 65 -16.979 -5.437 -1.303 1.00 0.00 O ATOM 969 CB CYS A 65 -14.206 -4.076 -0.650 1.00 0.00 C ATOM 970 SG CYS A 65 -13.978 -5.751 -1.296 1.00 0.00 S ATOM 971 OXT CYS A 65 -17.173 -4.288 0.509 1.00 0.00 O ATOM 0 H CYS A 65 -15.226 -1.997 0.353 1.00 0.00 H new ATOM 0 HA CYS A 65 -15.625 -3.474 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -13.421 -3.420 -1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -14.124 -4.080 0.437 1.00 0.00 H new