USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 403 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 31 HIS : no HD1:sc=-0.00156 X(o=0.57,f=0.4) USER MOD Set 1.2: A 51 TYR OH : rot -60:sc= 0.574 USER MOD Set 2.1: A 23 ASN : amide:sc= -1.18 K(o=-1.2,f=-3.2) USER MOD Set 2.2: A 27 LYS NZ :NH3+ 171:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= -0.0761 (180deg=-0.467) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.0503 X(o=-0.05,f=-0.076) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 153:sc= -0.913 (180deg=-1.85!) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.144 X(o=-0.14,f=-0.0065) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 172:sc= 0.293 (180deg=0.263) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.2!) USER MOD Single : A 46 GLN : amide:sc= -4.33! C(o=-4.3!,f=-7.6!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -17.815 4.220 3.384 1.00 45.22 N ATOM 2 CA ASP A 2 -16.889 5.101 2.680 1.00 52.13 C ATOM 3 C ASP A 2 -15.524 5.111 3.360 1.00 12.43 C ATOM 4 O ASP A 2 -15.423 5.325 4.569 1.00 41.54 O ATOM 5 CB ASP A 2 -17.452 6.521 2.615 1.00 33.04 C ATOM 6 CG ASP A 2 -18.897 6.551 2.157 1.00 74.12 C ATOM 7 OD1 ASP A 2 -19.136 6.415 0.938 1.00 1.04 O ATOM 8 OD2 ASP A 2 -19.790 6.711 3.015 1.00 4.15 O ATOM 0 HA ASP A 2 -16.766 4.721 1.666 1.00 52.13 H new ATOM 0 HB2 ASP A 2 -17.376 6.984 3.599 1.00 33.04 H new ATOM 0 HB3 ASP A 2 -16.846 7.118 1.934 1.00 33.04 H new ATOM 13 N CYS A 3 -14.476 4.879 2.577 1.00 32.43 N ATOM 14 CA CYS A 3 -13.117 4.860 3.103 1.00 31.15 C ATOM 15 C CYS A 3 -12.184 5.697 2.232 1.00 52.33 C ATOM 16 O CYS A 3 -12.575 6.174 1.166 1.00 23.42 O ATOM 17 CB CYS A 3 -12.600 3.423 3.188 1.00 33.21 C ATOM 18 SG CYS A 3 -13.818 2.232 3.832 1.00 32.24 S ATOM 0 H CYS A 3 -14.542 4.701 1.575 1.00 32.43 H new ATOM 0 HA CYS A 3 -13.136 5.292 4.104 1.00 31.15 H new ATOM 0 HB2 CYS A 3 -12.284 3.102 2.195 1.00 33.21 H new ATOM 0 HB3 CYS A 3 -11.716 3.403 3.826 1.00 33.21 H new ATOM 23 N LYS A 4 -10.951 5.872 2.693 1.00 62.13 N ATOM 24 CA LYS A 4 -9.961 6.649 1.957 1.00 1.32 C ATOM 25 C LYS A 4 -8.759 5.787 1.586 1.00 75.45 C ATOM 26 O LYS A 4 -8.086 5.236 2.456 1.00 32.31 O ATOM 27 CB LYS A 4 -9.503 7.849 2.789 1.00 54.32 C ATOM 28 CG LYS A 4 -8.169 8.424 2.344 1.00 13.23 C ATOM 29 CD LYS A 4 -8.136 9.936 2.497 1.00 43.14 C ATOM 30 CE LYS A 4 -8.621 10.634 1.236 1.00 74.43 C ATOM 31 NZ LYS A 4 -10.105 10.769 1.212 1.00 5.11 N ATOM 0 H LYS A 4 -10.613 5.486 3.574 1.00 62.13 H new ATOM 0 HA LYS A 4 -10.427 7.007 1.039 1.00 1.32 H new ATOM 0 HB2 LYS A 4 -10.262 8.629 2.734 1.00 54.32 H new ATOM 0 HB3 LYS A 4 -9.429 7.549 3.834 1.00 54.32 H new ATOM 0 HG2 LYS A 4 -7.366 7.980 2.932 1.00 13.23 H new ATOM 0 HG3 LYS A 4 -7.986 8.158 1.303 1.00 13.23 H new ATOM 0 HD2 LYS A 4 -8.760 10.231 3.341 1.00 43.14 H new ATOM 0 HD3 LYS A 4 -7.120 10.258 2.724 1.00 43.14 H new ATOM 0 HE2 LYS A 4 -8.165 11.622 1.170 1.00 74.43 H new ATOM 0 HE3 LYS A 4 -8.293 10.072 0.361 1.00 74.43 H new ATOM 0 HZ1 LYS A 4 -10.378 11.471 0.495 1.00 5.11 H new ATOM 0 HZ2 LYS A 4 -10.533 9.851 0.978 1.00 5.11 H new ATOM 0 HZ3 LYS A 4 -10.440 11.079 2.146 1.00 5.11 H new ATOM 45 N ARG A 5 -8.494 5.676 0.288 1.00 73.13 N ATOM 46 CA ARG A 5 -7.373 4.881 -0.199 1.00 12.30 C ATOM 47 C ARG A 5 -6.434 5.731 -1.049 1.00 64.54 C ATOM 48 O ARG A 5 -6.864 6.662 -1.731 1.00 35.55 O ATOM 49 CB ARG A 5 -7.880 3.690 -1.014 1.00 54.41 C ATOM 50 CG ARG A 5 -8.815 4.082 -2.147 1.00 12.21 C ATOM 51 CD ARG A 5 -8.043 4.496 -3.389 1.00 50.04 C ATOM 52 NE ARG A 5 -8.649 3.974 -4.610 1.00 54.02 N ATOM 53 CZ ARG A 5 -8.167 4.202 -5.827 1.00 12.43 C ATOM 54 NH1 ARG A 5 -7.075 4.939 -5.982 1.00 73.43 N ATOM 55 NH2 ARG A 5 -8.775 3.692 -6.890 1.00 13.42 N ATOM 0 H ARG A 5 -9.041 6.127 -0.445 1.00 73.13 H new ATOM 0 HA ARG A 5 -6.820 4.511 0.664 1.00 12.30 H new ATOM 0 HB2 ARG A 5 -7.026 3.154 -1.428 1.00 54.41 H new ATOM 0 HB3 ARG A 5 -8.398 2.999 -0.349 1.00 54.41 H new ATOM 0 HG2 ARG A 5 -9.469 3.244 -2.387 1.00 12.21 H new ATOM 0 HG3 ARG A 5 -9.455 4.903 -1.824 1.00 12.21 H new ATOM 0 HD2 ARG A 5 -7.999 5.584 -3.443 1.00 50.04 H new ATOM 0 HD3 ARG A 5 -7.016 4.139 -3.313 1.00 50.04 H new ATOM 0 HE ARG A 5 -9.489 3.402 -4.524 1.00 54.02 H new ATOM 0 HH11 ARG A 5 -6.604 5.331 -5.166 1.00 73.43 H new ATOM 0 HH12 ARG A 5 -6.706 5.113 -6.917 1.00 73.43 H new ATOM 0 HH21 ARG A 5 -9.614 3.124 -6.774 1.00 13.42 H new ATOM 0 HH22 ARG A 5 -8.403 3.868 -7.823 1.00 13.42 H new ATOM 69 N LYS A 6 -5.146 5.404 -1.004 1.00 40.23 N ATOM 70 CA LYS A 6 -4.144 6.135 -1.771 1.00 3.23 C ATOM 71 C LYS A 6 -2.928 5.259 -2.052 1.00 52.03 C ATOM 72 O LYS A 6 -2.503 4.477 -1.202 1.00 10.24 O ATOM 73 CB LYS A 6 -3.713 7.395 -1.016 1.00 31.24 C ATOM 74 CG LYS A 6 -2.587 8.156 -1.693 1.00 65.13 C ATOM 75 CD LYS A 6 -2.574 9.618 -1.280 1.00 62.43 C ATOM 76 CE LYS A 6 -3.709 10.392 -1.934 1.00 63.21 C ATOM 77 NZ LYS A 6 -3.740 11.813 -1.489 1.00 2.14 N ATOM 0 H LYS A 6 -4.772 4.638 -0.444 1.00 40.23 H new ATOM 0 HA LYS A 6 -4.591 6.423 -2.723 1.00 3.23 H new ATOM 0 HB2 LYS A 6 -4.573 8.056 -0.909 1.00 31.24 H new ATOM 0 HB3 LYS A 6 -3.398 7.116 -0.011 1.00 31.24 H new ATOM 0 HG2 LYS A 6 -1.632 7.697 -1.438 1.00 65.13 H new ATOM 0 HG3 LYS A 6 -2.697 8.084 -2.775 1.00 65.13 H new ATOM 0 HD2 LYS A 6 -2.659 9.692 -0.196 1.00 62.43 H new ATOM 0 HD3 LYS A 6 -1.620 10.067 -1.556 1.00 62.43 H new ATOM 0 HE2 LYS A 6 -3.598 10.353 -3.018 1.00 63.21 H new ATOM 0 HE3 LYS A 6 -4.659 9.915 -1.694 1.00 63.21 H new ATOM 0 HZ1 LYS A 6 -4.527 12.306 -1.957 1.00 2.14 H new ATOM 0 HZ2 LYS A 6 -3.871 11.851 -0.458 1.00 2.14 H new ATOM 0 HZ3 LYS A 6 -2.843 12.275 -1.741 1.00 2.14 H new ATOM 91 N VAL A 7 -2.371 5.395 -3.251 1.00 72.45 N ATOM 92 CA VAL A 7 -1.203 4.616 -3.645 1.00 4.24 C ATOM 93 C VAL A 7 0.062 5.466 -3.607 1.00 11.51 C ATOM 94 O VAL A 7 0.049 6.635 -3.996 1.00 31.20 O ATOM 95 CB VAL A 7 -1.370 4.026 -5.057 1.00 42.33 C ATOM 96 CG1 VAL A 7 -1.676 5.126 -6.062 1.00 53.14 C ATOM 97 CG2 VAL A 7 -0.123 3.255 -5.464 1.00 23.12 C ATOM 0 H VAL A 7 -2.710 6.038 -3.967 1.00 72.45 H new ATOM 0 HA VAL A 7 -1.111 3.800 -2.928 1.00 4.24 H new ATOM 0 HB VAL A 7 -2.211 3.332 -5.044 1.00 42.33 H new ATOM 0 HG11 VAL A 7 -1.791 4.690 -7.055 1.00 53.14 H new ATOM 0 HG12 VAL A 7 -2.599 5.631 -5.778 1.00 53.14 H new ATOM 0 HG13 VAL A 7 -0.857 5.846 -6.074 1.00 53.14 H new ATOM 0 HG21 VAL A 7 -0.259 2.845 -6.465 1.00 23.12 H new ATOM 0 HG22 VAL A 7 0.737 3.925 -5.460 1.00 23.12 H new ATOM 0 HG23 VAL A 7 0.048 2.442 -4.759 1.00 23.12 H new ATOM 107 N TYR A 8 1.154 4.874 -3.137 1.00 73.22 N ATOM 108 CA TYR A 8 2.427 5.578 -3.047 1.00 23.44 C ATOM 109 C TYR A 8 3.502 4.867 -3.864 1.00 72.00 C ATOM 110 O TYR A 8 4.186 3.974 -3.367 1.00 33.13 O ATOM 111 CB TYR A 8 2.871 5.687 -1.587 1.00 25.02 C ATOM 112 CG TYR A 8 3.176 7.102 -1.151 1.00 4.20 C ATOM 113 CD1 TYR A 8 4.123 7.868 -1.820 1.00 31.30 C ATOM 114 CD2 TYR A 8 2.516 7.675 -0.071 1.00 1.04 C ATOM 115 CE1 TYR A 8 4.405 9.161 -1.425 1.00 51.23 C ATOM 116 CE2 TYR A 8 2.791 8.968 0.331 1.00 32.24 C ATOM 117 CZ TYR A 8 3.736 9.706 -0.349 1.00 1.54 C ATOM 118 OH TYR A 8 4.014 10.995 0.047 1.00 50.40 O ATOM 0 H TYR A 8 1.183 3.908 -2.812 1.00 73.22 H new ATOM 0 HA TYR A 8 2.289 6.579 -3.455 1.00 23.44 H new ATOM 0 HB2 TYR A 8 2.089 5.279 -0.947 1.00 25.02 H new ATOM 0 HB3 TYR A 8 3.758 5.071 -1.439 1.00 25.02 H new ATOM 0 HD1 TYR A 8 4.648 7.445 -2.664 1.00 31.30 H new ATOM 0 HD2 TYR A 8 1.775 7.100 0.464 1.00 1.04 H new ATOM 0 HE1 TYR A 8 5.145 9.742 -1.955 1.00 51.23 H new ATOM 0 HE2 TYR A 8 2.269 9.398 1.173 1.00 32.24 H new ATOM 0 HH TYR A 8 3.456 11.228 0.819 1.00 50.40 H new ATOM 128 N GLU A 9 3.643 5.274 -5.123 1.00 21.41 N ATOM 129 CA GLU A 9 4.634 4.676 -6.010 1.00 31.10 C ATOM 130 C GLU A 9 6.049 4.943 -5.505 1.00 51.51 C ATOM 131 O GLU A 9 6.995 4.254 -5.882 1.00 44.00 O ATOM 132 CB GLU A 9 4.476 5.223 -7.430 1.00 53.05 C ATOM 133 CG GLU A 9 4.980 6.647 -7.593 1.00 3.31 C ATOM 134 CD GLU A 9 4.404 7.334 -8.816 1.00 32.30 C ATOM 135 OE1 GLU A 9 3.217 7.723 -8.773 1.00 64.25 O ATOM 136 OE2 GLU A 9 5.138 7.482 -9.815 1.00 41.34 O ATOM 0 H GLU A 9 3.085 6.013 -5.550 1.00 21.41 H new ATOM 0 HA GLU A 9 4.469 3.599 -6.023 1.00 31.10 H new ATOM 0 HB2 GLU A 9 5.014 4.575 -8.122 1.00 53.05 H new ATOM 0 HB3 GLU A 9 3.423 5.185 -7.710 1.00 53.05 H new ATOM 0 HG2 GLU A 9 4.724 7.223 -6.703 1.00 3.31 H new ATOM 0 HG3 GLU A 9 6.068 6.637 -7.665 1.00 3.31 H new ATOM 143 N ASN A 10 6.185 5.952 -4.650 1.00 53.21 N ATOM 144 CA ASN A 10 7.484 6.313 -4.093 1.00 54.04 C ATOM 145 C ASN A 10 8.077 5.153 -3.300 1.00 31.41 C ATOM 146 O ASN A 10 9.283 5.106 -3.056 1.00 31.52 O ATOM 147 CB ASN A 10 7.353 7.545 -3.195 1.00 71.45 C ATOM 148 CG ASN A 10 8.688 7.997 -2.636 1.00 61.41 C ATOM 149 OD1 ASN A 10 9.656 8.172 -3.376 1.00 12.05 O ATOM 150 ND2 ASN A 10 8.745 8.187 -1.323 1.00 55.55 N ATOM 0 H ASN A 10 5.412 6.534 -4.328 1.00 53.21 H new ATOM 0 HA ASN A 10 8.154 6.545 -4.921 1.00 54.04 H new ATOM 0 HB2 ASN A 10 6.906 8.360 -3.764 1.00 71.45 H new ATOM 0 HB3 ASN A 10 6.675 7.321 -2.372 1.00 71.45 H new ATOM 0 HD21 ASN A 10 9.617 8.490 -0.889 1.00 55.55 H new ATOM 0 HD22 ASN A 10 7.917 8.030 -0.748 1.00 55.55 H new ATOM 157 N TYR A 11 7.222 4.218 -2.900 1.00 70.21 N ATOM 158 CA TYR A 11 7.660 3.058 -2.133 1.00 50.23 C ATOM 159 C TYR A 11 8.349 2.038 -3.034 1.00 20.34 C ATOM 160 O TYR A 11 8.123 1.986 -4.243 1.00 3.01 O ATOM 161 CB TYR A 11 6.470 2.409 -1.425 1.00 41.20 C ATOM 162 CG TYR A 11 6.163 3.019 -0.075 1.00 75.24 C ATOM 163 CD1 TYR A 11 7.152 3.152 0.890 1.00 41.13 C ATOM 164 CD2 TYR A 11 4.882 3.460 0.234 1.00 53.01 C ATOM 165 CE1 TYR A 11 6.876 3.707 2.124 1.00 22.24 C ATOM 166 CE2 TYR A 11 4.597 4.017 1.465 1.00 11.45 C ATOM 167 CZ TYR A 11 5.597 4.139 2.407 1.00 74.31 C ATOM 168 OH TYR A 11 5.317 4.693 3.635 1.00 35.14 O ATOM 0 H TYR A 11 6.221 4.241 -3.094 1.00 70.21 H new ATOM 0 HA TYR A 11 8.377 3.398 -1.386 1.00 50.23 H new ATOM 0 HB2 TYR A 11 5.589 2.493 -2.061 1.00 41.20 H new ATOM 0 HB3 TYR A 11 6.670 1.345 -1.297 1.00 41.20 H new ATOM 0 HD1 TYR A 11 8.155 2.816 0.672 1.00 41.13 H new ATOM 0 HD2 TYR A 11 4.096 3.366 -0.501 1.00 53.01 H new ATOM 0 HE1 TYR A 11 7.657 3.802 2.863 1.00 22.24 H new ATOM 0 HE2 TYR A 11 3.596 4.355 1.689 1.00 11.45 H new ATOM 0 HH TYR A 11 4.371 4.946 3.672 1.00 35.14 H new ATOM 178 N PRO A 12 9.209 1.203 -2.432 1.00 43.31 N ATOM 179 CA PRO A 12 9.948 0.167 -3.159 1.00 4.10 C ATOM 180 C PRO A 12 9.042 -0.960 -3.641 1.00 44.43 C ATOM 181 O PRO A 12 8.283 -1.536 -2.862 1.00 64.25 O ATOM 182 CB PRO A 12 10.944 -0.354 -2.120 1.00 22.20 C ATOM 183 CG PRO A 12 10.305 -0.065 -0.805 1.00 61.02 C ATOM 184 CD PRO A 12 9.528 1.208 -0.994 1.00 15.24 C ATOM 0 HA PRO A 12 10.419 0.559 -4.061 1.00 4.10 H new ATOM 0 HB2 PRO A 12 11.126 -1.421 -2.246 1.00 22.20 H new ATOM 0 HB3 PRO A 12 11.908 0.146 -2.210 1.00 22.20 H new ATOM 0 HG2 PRO A 12 9.649 -0.881 -0.502 1.00 61.02 H new ATOM 0 HG3 PRO A 12 11.056 0.048 -0.023 1.00 61.02 H new ATOM 0 HD2 PRO A 12 8.626 1.223 -0.382 1.00 15.24 H new ATOM 0 HD3 PRO A 12 10.116 2.083 -0.716 1.00 15.24 H new ATOM 192 N VAL A 13 9.127 -1.270 -4.931 1.00 41.13 N ATOM 193 CA VAL A 13 8.315 -2.330 -5.518 1.00 5.42 C ATOM 194 C VAL A 13 8.739 -3.699 -4.995 1.00 52.45 C ATOM 195 O VAL A 13 7.975 -4.662 -5.059 1.00 45.14 O ATOM 196 CB VAL A 13 8.413 -2.326 -7.055 1.00 33.15 C ATOM 197 CG1 VAL A 13 7.514 -3.400 -7.650 1.00 12.14 C ATOM 198 CG2 VAL A 13 8.057 -0.954 -7.608 1.00 31.34 C ATOM 0 H VAL A 13 9.750 -0.802 -5.590 1.00 41.13 H new ATOM 0 HA VAL A 13 7.282 -2.137 -5.227 1.00 5.42 H new ATOM 0 HB VAL A 13 9.442 -2.550 -7.337 1.00 33.15 H new ATOM 0 HG11 VAL A 13 7.596 -3.382 -8.737 1.00 12.14 H new ATOM 0 HG12 VAL A 13 7.821 -4.378 -7.279 1.00 12.14 H new ATOM 0 HG13 VAL A 13 6.480 -3.210 -7.361 1.00 12.14 H new ATOM 0 HG21 VAL A 13 8.132 -0.969 -8.695 1.00 31.34 H new ATOM 0 HG22 VAL A 13 7.038 -0.698 -7.318 1.00 31.34 H new ATOM 0 HG23 VAL A 13 8.746 -0.210 -7.208 1.00 31.34 H new ATOM 208 N SER A 14 9.961 -3.777 -4.479 1.00 11.54 N ATOM 209 CA SER A 14 10.487 -5.028 -3.948 1.00 20.40 C ATOM 210 C SER A 14 9.767 -5.419 -2.660 1.00 53.12 C ATOM 211 O SER A 14 9.635 -6.601 -2.342 1.00 45.45 O ATOM 212 CB SER A 14 11.990 -4.904 -3.687 1.00 51.24 C ATOM 213 OG SER A 14 12.724 -4.963 -4.898 1.00 2.20 O ATOM 0 H SER A 14 10.605 -2.989 -4.417 1.00 11.54 H new ATOM 0 HA SER A 14 10.316 -5.808 -4.690 1.00 20.40 H new ATOM 0 HB2 SER A 14 12.198 -3.963 -3.178 1.00 51.24 H new ATOM 0 HB3 SER A 14 12.314 -5.705 -3.022 1.00 51.24 H new ATOM 0 HG SER A 14 13.681 -4.880 -4.705 1.00 2.20 H new ATOM 219 N LYS A 15 9.302 -4.416 -1.923 1.00 54.11 N ATOM 220 CA LYS A 15 8.593 -4.651 -0.671 1.00 11.12 C ATOM 221 C LYS A 15 7.188 -5.183 -0.933 1.00 72.01 C ATOM 222 O LYS A 15 6.592 -5.839 -0.078 1.00 21.22 O ATOM 223 CB LYS A 15 8.517 -3.360 0.147 1.00 44.32 C ATOM 224 CG LYS A 15 9.682 -3.177 1.105 1.00 31.22 C ATOM 225 CD LYS A 15 11.015 -3.237 0.380 1.00 64.23 C ATOM 226 CE LYS A 15 12.168 -2.869 1.301 1.00 32.14 C ATOM 227 NZ LYS A 15 12.163 -1.420 1.644 1.00 22.14 N ATOM 0 H LYS A 15 9.404 -3.432 -2.171 1.00 54.11 H new ATOM 0 HA LYS A 15 9.146 -5.400 -0.105 1.00 11.12 H new ATOM 0 HB2 LYS A 15 8.481 -2.510 -0.534 1.00 44.32 H new ATOM 0 HB3 LYS A 15 7.586 -3.354 0.715 1.00 44.32 H new ATOM 0 HG2 LYS A 15 9.587 -2.219 1.615 1.00 31.22 H new ATOM 0 HG3 LYS A 15 9.649 -3.951 1.872 1.00 31.22 H new ATOM 0 HD2 LYS A 15 11.170 -4.241 -0.016 1.00 64.23 H new ATOM 0 HD3 LYS A 15 10.998 -2.558 -0.472 1.00 64.23 H new ATOM 0 HE2 LYS A 15 12.105 -3.459 2.215 1.00 32.14 H new ATOM 0 HE3 LYS A 15 13.112 -3.125 0.821 1.00 32.14 H new ATOM 0 HZ1 LYS A 15 12.621 -1.280 2.567 1.00 22.14 H new ATOM 0 HZ2 LYS A 15 12.683 -0.889 0.916 1.00 22.14 H new ATOM 0 HZ3 LYS A 15 11.182 -1.077 1.688 1.00 22.14 H new ATOM 241 N CYS A 16 6.663 -4.896 -2.120 1.00 5.13 N ATOM 242 CA CYS A 16 5.328 -5.346 -2.495 1.00 34.42 C ATOM 243 C CYS A 16 5.173 -6.846 -2.261 1.00 44.35 C ATOM 244 O CYS A 16 4.100 -7.318 -1.886 1.00 63.54 O ATOM 245 CB CYS A 16 5.049 -5.016 -3.962 1.00 64.34 C ATOM 246 SG CYS A 16 3.507 -5.738 -4.608 1.00 31.21 S ATOM 0 H CYS A 16 7.142 -4.354 -2.839 1.00 5.13 H new ATOM 0 HA CYS A 16 4.606 -4.822 -1.868 1.00 34.42 H new ATOM 0 HB2 CYS A 16 5.006 -3.933 -4.078 1.00 64.34 H new ATOM 0 HB3 CYS A 16 5.884 -5.369 -4.567 1.00 64.34 H new ATOM 251 N GLN A 17 6.254 -7.588 -2.484 1.00 73.20 N ATOM 252 CA GLN A 17 6.238 -9.034 -2.299 1.00 32.51 C ATOM 253 C GLN A 17 5.823 -9.396 -0.876 1.00 54.03 C ATOM 254 O GLN A 17 5.203 -10.435 -0.644 1.00 10.11 O ATOM 255 CB GLN A 17 7.615 -9.625 -2.607 1.00 13.01 C ATOM 256 CG GLN A 17 8.128 -9.279 -3.995 1.00 73.41 C ATOM 257 CD GLN A 17 9.443 -9.961 -4.318 1.00 1.12 C ATOM 258 OE1 GLN A 17 10.167 -10.395 -3.420 1.00 54.23 O ATOM 259 NE2 GLN A 17 9.759 -10.059 -5.604 1.00 22.24 N ATOM 0 H GLN A 17 7.150 -7.212 -2.793 1.00 73.20 H new ATOM 0 HA GLN A 17 5.507 -9.455 -2.990 1.00 32.51 H new ATOM 0 HB2 GLN A 17 8.329 -9.267 -1.865 1.00 13.01 H new ATOM 0 HB3 GLN A 17 7.567 -10.709 -2.506 1.00 13.01 H new ATOM 0 HG2 GLN A 17 7.382 -9.567 -4.736 1.00 73.41 H new ATOM 0 HG3 GLN A 17 8.254 -8.199 -4.073 1.00 73.41 H new ATOM 0 HE21 GLN A 17 9.129 -9.685 -6.314 1.00 22.24 H new ATOM 0 HE22 GLN A 17 10.632 -10.508 -5.882 1.00 22.24 H new ATOM 268 N LEU A 18 6.168 -8.533 0.072 1.00 2.25 N ATOM 269 CA LEU A 18 5.832 -8.761 1.474 1.00 41.24 C ATOM 270 C LEU A 18 4.390 -8.353 1.762 1.00 44.34 C ATOM 271 O LEU A 18 3.939 -7.291 1.333 1.00 21.40 O ATOM 272 CB LEU A 18 6.786 -7.982 2.381 1.00 34.22 C ATOM 273 CG LEU A 18 8.118 -8.664 2.698 1.00 74.02 C ATOM 274 CD1 LEU A 18 7.953 -9.648 3.846 1.00 25.13 C ATOM 275 CD2 LEU A 18 8.664 -9.367 1.464 1.00 33.23 C ATOM 0 H LEU A 18 6.680 -7.669 -0.104 1.00 2.25 H new ATOM 0 HA LEU A 18 5.936 -9.827 1.678 1.00 41.24 H new ATOM 0 HB2 LEU A 18 6.996 -7.020 1.913 1.00 34.22 H new ATOM 0 HB3 LEU A 18 6.274 -7.775 3.321 1.00 34.22 H new ATOM 0 HG LEU A 18 8.833 -7.900 3.002 1.00 74.02 H new ATOM 0 HD11 LEU A 18 8.911 -10.124 4.058 1.00 25.13 H new ATOM 0 HD12 LEU A 18 7.607 -9.117 4.733 1.00 25.13 H new ATOM 0 HD13 LEU A 18 7.223 -10.409 3.571 1.00 25.13 H new ATOM 0 HD21 LEU A 18 9.612 -9.847 1.708 1.00 33.23 H new ATOM 0 HD22 LEU A 18 7.951 -10.121 1.130 1.00 33.23 H new ATOM 0 HD23 LEU A 18 8.820 -8.638 0.669 1.00 33.23 H new ATOM 287 N ALA A 19 3.676 -9.201 2.492 1.00 33.32 N ATOM 288 CA ALA A 19 2.287 -8.926 2.842 1.00 62.42 C ATOM 289 C ALA A 19 2.190 -8.200 4.179 1.00 2.24 C ATOM 290 O ALA A 19 1.260 -7.430 4.413 1.00 74.24 O ATOM 291 CB ALA A 19 1.487 -10.220 2.882 1.00 3.32 C ATOM 0 H ALA A 19 4.035 -10.085 2.853 1.00 33.32 H new ATOM 0 HA ALA A 19 1.867 -8.275 2.075 1.00 62.42 H new ATOM 0 HB1 ALA A 19 0.452 -10.000 3.144 1.00 3.32 H new ATOM 0 HB2 ALA A 19 1.519 -10.698 1.903 1.00 3.32 H new ATOM 0 HB3 ALA A 19 1.916 -10.890 3.627 1.00 3.32 H new ATOM 297 N ASN A 20 3.158 -8.451 5.054 1.00 4.15 N ATOM 298 CA ASN A 20 3.182 -7.822 6.370 1.00 14.55 C ATOM 299 C ASN A 20 3.955 -6.508 6.331 1.00 52.14 C ATOM 300 O ASN A 20 3.850 -5.687 7.243 1.00 73.03 O ATOM 301 CB ASN A 20 3.809 -8.765 7.399 1.00 75.12 C ATOM 302 CG ASN A 20 2.778 -9.646 8.078 1.00 21.54 C ATOM 303 OD1 ASN A 20 2.605 -10.810 7.715 1.00 21.44 O ATOM 304 ND2 ASN A 20 2.088 -9.095 9.069 1.00 53.53 N ATOM 0 H ASN A 20 3.936 -9.086 4.876 1.00 4.15 H new ATOM 0 HA ASN A 20 2.153 -7.610 6.662 1.00 14.55 H new ATOM 0 HB2 ASN A 20 4.552 -9.393 6.907 1.00 75.12 H new ATOM 0 HB3 ASN A 20 4.335 -8.179 8.152 1.00 75.12 H new ATOM 0 HD21 ASN A 20 1.381 -9.640 9.563 1.00 53.53 H new ATOM 0 HD22 ASN A 20 2.264 -8.127 9.337 1.00 53.53 H new ATOM 311 N GLN A 21 4.732 -6.315 5.269 1.00 34.43 N ATOM 312 CA GLN A 21 5.522 -5.101 5.112 1.00 65.44 C ATOM 313 C GLN A 21 4.663 -3.955 4.589 1.00 42.20 C ATOM 314 O GLN A 21 4.766 -2.822 5.059 1.00 61.52 O ATOM 315 CB GLN A 21 6.695 -5.351 4.161 1.00 41.30 C ATOM 316 CG GLN A 21 7.665 -4.184 4.073 1.00 71.03 C ATOM 317 CD GLN A 21 8.792 -4.285 5.081 1.00 61.24 C ATOM 318 OE1 GLN A 21 8.605 -4.014 6.267 1.00 1.35 O ATOM 319 NE2 GLN A 21 9.972 -4.677 4.613 1.00 52.31 N ATOM 0 H GLN A 21 4.830 -6.984 4.506 1.00 34.43 H new ATOM 0 HA GLN A 21 5.910 -4.821 6.091 1.00 65.44 H new ATOM 0 HB2 GLN A 21 7.236 -6.238 4.490 1.00 41.30 H new ATOM 0 HB3 GLN A 21 6.306 -5.565 3.166 1.00 41.30 H new ATOM 0 HG2 GLN A 21 8.084 -4.140 3.068 1.00 71.03 H new ATOM 0 HG3 GLN A 21 7.122 -3.252 4.233 1.00 71.03 H new ATOM 0 HE21 GLN A 21 10.082 -4.892 3.622 1.00 52.31 H new ATOM 0 HE22 GLN A 21 10.768 -4.763 5.245 1.00 52.31 H new ATOM 328 N CYS A 22 3.814 -4.257 3.612 1.00 64.51 N ATOM 329 CA CYS A 22 2.936 -3.253 3.024 1.00 52.14 C ATOM 330 C CYS A 22 2.003 -2.662 4.076 1.00 3.02 C ATOM 331 O CYS A 22 2.058 -1.468 4.369 1.00 62.31 O ATOM 332 CB CYS A 22 2.117 -3.866 1.885 1.00 20.43 C ATOM 333 SG CYS A 22 2.062 -2.847 0.376 1.00 21.24 S ATOM 0 H CYS A 22 3.716 -5.190 3.211 1.00 64.51 H new ATOM 0 HA CYS A 22 3.558 -2.451 2.625 1.00 52.14 H new ATOM 0 HB2 CYS A 22 2.534 -4.842 1.636 1.00 20.43 H new ATOM 0 HB3 CYS A 22 1.098 -4.034 2.234 1.00 20.43 H new ATOM 338 N ASN A 23 1.147 -3.507 4.641 1.00 22.21 N ATOM 339 CA ASN A 23 0.201 -3.069 5.661 1.00 45.51 C ATOM 340 C ASN A 23 0.926 -2.383 6.816 1.00 35.33 C ATOM 341 O ASN A 23 0.372 -1.504 7.476 1.00 52.35 O ATOM 342 CB ASN A 23 -0.605 -4.259 6.184 1.00 14.45 C ATOM 343 CG ASN A 23 0.109 -4.995 7.302 1.00 44.43 C ATOM 344 OD1 ASN A 23 1.249 -5.432 7.143 1.00 41.11 O ATOM 345 ND2 ASN A 23 -0.560 -5.135 8.440 1.00 52.30 N ATOM 0 H ASN A 23 1.089 -4.499 4.410 1.00 22.21 H new ATOM 0 HA ASN A 23 -0.480 -2.351 5.205 1.00 45.51 H new ATOM 0 HB2 ASN A 23 -1.573 -3.909 6.543 1.00 14.45 H new ATOM 0 HB3 ASN A 23 -0.800 -4.950 5.364 1.00 14.45 H new ATOM 0 HD21 ASN A 23 -0.131 -5.621 9.227 1.00 52.30 H new ATOM 0 HD22 ASN A 23 -1.503 -4.757 8.527 1.00 52.30 H new ATOM 352 N TYR A 24 2.166 -2.793 7.055 1.00 63.21 N ATOM 353 CA TYR A 24 2.967 -2.222 8.131 1.00 50.43 C ATOM 354 C TYR A 24 3.339 -0.774 7.823 1.00 41.31 C ATOM 355 O TYR A 24 3.154 0.117 8.653 1.00 75.42 O ATOM 356 CB TYR A 24 4.234 -3.050 8.348 1.00 23.40 C ATOM 357 CG TYR A 24 5.242 -2.387 9.261 1.00 75.54 C ATOM 358 CD1 TYR A 24 5.040 -2.343 10.635 1.00 75.21 C ATOM 359 CD2 TYR A 24 6.394 -1.806 8.749 1.00 42.34 C ATOM 360 CE1 TYR A 24 5.957 -1.738 11.472 1.00 1.20 C ATOM 361 CE2 TYR A 24 7.318 -1.200 9.579 1.00 54.00 C ATOM 362 CZ TYR A 24 7.095 -1.169 10.940 1.00 55.20 C ATOM 363 OH TYR A 24 8.011 -0.565 11.770 1.00 43.24 O ATOM 0 H TYR A 24 2.639 -3.520 6.518 1.00 63.21 H new ATOM 0 HA TYR A 24 2.370 -2.240 9.043 1.00 50.43 H new ATOM 0 HB2 TYR A 24 3.958 -4.018 8.767 1.00 23.40 H new ATOM 0 HB3 TYR A 24 4.702 -3.242 7.383 1.00 23.40 H new ATOM 0 HD1 TYR A 24 4.151 -2.789 11.056 1.00 75.21 H new ATOM 0 HD2 TYR A 24 6.571 -1.828 7.684 1.00 42.34 H new ATOM 0 HE1 TYR A 24 5.784 -1.711 12.538 1.00 1.20 H new ATOM 0 HE2 TYR A 24 8.210 -0.753 9.164 1.00 54.00 H new ATOM 0 HH TYR A 24 8.755 -0.216 11.237 1.00 43.24 H new ATOM 373 N ASP A 25 3.864 -0.547 6.624 1.00 32.34 N ATOM 374 CA ASP A 25 4.261 0.791 6.204 1.00 42.43 C ATOM 375 C ASP A 25 3.040 1.684 6.006 1.00 75.12 C ATOM 376 O ASP A 25 3.117 2.903 6.159 1.00 33.15 O ATOM 377 CB ASP A 25 5.073 0.723 4.910 1.00 52.12 C ATOM 378 CG ASP A 25 6.454 0.133 5.124 1.00 50.45 C ATOM 379 OD1 ASP A 25 6.928 0.139 6.278 1.00 41.23 O ATOM 380 OD2 ASP A 25 7.059 -0.332 4.135 1.00 4.01 O ATOM 0 H ASP A 25 4.024 -1.273 5.926 1.00 32.34 H new ATOM 0 HA ASP A 25 4.880 1.222 6.990 1.00 42.43 H new ATOM 0 HB2 ASP A 25 4.534 0.123 4.177 1.00 52.12 H new ATOM 0 HB3 ASP A 25 5.170 1.725 4.492 1.00 52.12 H new ATOM 385 N CYS A 26 1.913 1.068 5.664 1.00 52.14 N ATOM 386 CA CYS A 26 0.674 1.805 5.443 1.00 61.41 C ATOM 387 C CYS A 26 0.018 2.174 6.770 1.00 11.10 C ATOM 388 O CYS A 26 -0.306 3.337 7.012 1.00 3.44 O ATOM 389 CB CYS A 26 -0.293 0.976 4.595 1.00 13.03 C ATOM 390 SG CYS A 26 0.135 0.912 2.826 1.00 11.31 S ATOM 0 H CYS A 26 1.832 0.060 5.534 1.00 52.14 H new ATOM 0 HA CYS A 26 0.916 2.724 4.910 1.00 61.41 H new ATOM 0 HB2 CYS A 26 -0.323 -0.041 4.987 1.00 13.03 H new ATOM 0 HB3 CYS A 26 -1.297 1.388 4.700 1.00 13.03 H new ATOM 395 N LYS A 27 -0.177 1.177 7.625 1.00 32.11 N ATOM 396 CA LYS A 27 -0.793 1.395 8.928 1.00 14.50 C ATOM 397 C LYS A 27 0.126 2.204 9.837 1.00 22.31 C ATOM 398 O LYS A 27 -0.291 2.685 10.891 1.00 11.30 O ATOM 399 CB LYS A 27 -1.130 0.055 9.588 1.00 51.43 C ATOM 400 CG LYS A 27 -2.092 -0.796 8.778 1.00 42.21 C ATOM 401 CD LYS A 27 -1.915 -2.275 9.076 1.00 10.34 C ATOM 402 CE LYS A 27 -2.609 -2.670 10.371 1.00 12.31 C ATOM 403 NZ LYS A 27 -1.976 -3.863 10.999 1.00 40.41 N ATOM 0 H LYS A 27 0.083 0.208 7.439 1.00 32.11 H new ATOM 0 HA LYS A 27 -1.713 1.960 8.776 1.00 14.50 H new ATOM 0 HB2 LYS A 27 -0.208 -0.505 9.747 1.00 51.43 H new ATOM 0 HB3 LYS A 27 -1.562 0.242 10.571 1.00 51.43 H new ATOM 0 HG2 LYS A 27 -3.117 -0.499 9.000 1.00 42.21 H new ATOM 0 HG3 LYS A 27 -1.931 -0.616 7.715 1.00 42.21 H new ATOM 0 HD2 LYS A 27 -2.318 -2.864 8.252 1.00 10.34 H new ATOM 0 HD3 LYS A 27 -0.853 -2.509 9.145 1.00 10.34 H new ATOM 0 HE2 LYS A 27 -2.579 -1.833 11.069 1.00 12.31 H new ATOM 0 HE3 LYS A 27 -3.660 -2.880 10.170 1.00 12.31 H new ATOM 0 HZ1 LYS A 27 -2.375 -4.009 11.948 1.00 40.41 H new ATOM 0 HZ2 LYS A 27 -2.160 -4.702 10.413 1.00 40.41 H new ATOM 0 HZ3 LYS A 27 -0.950 -3.712 11.075 1.00 40.41 H new ATOM 417 N LEU A 28 1.380 2.352 9.422 1.00 61.54 N ATOM 418 CA LEU A 28 2.360 3.104 10.198 1.00 13.32 C ATOM 419 C LEU A 28 2.177 4.605 9.996 1.00 23.23 C ATOM 420 O LEU A 28 1.883 5.337 10.941 1.00 1.32 O ATOM 421 CB LEU A 28 3.778 2.693 9.801 1.00 42.43 C ATOM 422 CG LEU A 28 4.909 3.558 10.360 1.00 20.25 C ATOM 423 CD1 LEU A 28 6.107 2.697 10.729 1.00 62.33 C ATOM 424 CD2 LEU A 28 5.308 4.630 9.356 1.00 31.43 C ATOM 0 H LEU A 28 1.742 1.961 8.552 1.00 61.54 H new ATOM 0 HA LEU A 28 2.205 2.876 11.253 1.00 13.32 H new ATOM 0 HB2 LEU A 28 3.941 1.665 10.124 1.00 42.43 H new ATOM 0 HB3 LEU A 28 3.846 2.700 8.713 1.00 42.43 H new ATOM 0 HG LEU A 28 4.550 4.051 11.263 1.00 20.25 H new ATOM 0 HD11 LEU A 28 6.902 3.330 11.125 1.00 62.33 H new ATOM 0 HD12 LEU A 28 5.813 1.969 11.485 1.00 62.33 H new ATOM 0 HD13 LEU A 28 6.467 2.175 9.842 1.00 62.33 H new ATOM 0 HD21 LEU A 28 6.114 5.235 9.771 1.00 31.43 H new ATOM 0 HD22 LEU A 28 5.647 4.157 8.434 1.00 31.43 H new ATOM 0 HD23 LEU A 28 4.449 5.266 9.142 1.00 31.43 H new ATOM 436 N ASP A 29 2.350 5.056 8.759 1.00 64.04 N ATOM 437 CA ASP A 29 2.202 6.470 8.432 1.00 30.42 C ATOM 438 C ASP A 29 0.787 6.770 7.949 1.00 34.54 C ATOM 439 O ASP A 29 0.133 7.689 8.444 1.00 71.23 O ATOM 440 CB ASP A 29 3.216 6.877 7.361 1.00 21.21 C ATOM 441 CG ASP A 29 4.530 7.342 7.957 1.00 62.15 C ATOM 442 OD1 ASP A 29 4.498 8.123 8.931 1.00 31.54 O ATOM 443 OD2 ASP A 29 5.592 6.925 7.448 1.00 50.14 O ATOM 0 H ASP A 29 2.593 4.463 7.965 1.00 64.04 H new ATOM 0 HA ASP A 29 2.389 7.048 9.337 1.00 30.42 H new ATOM 0 HB2 ASP A 29 3.400 6.031 6.698 1.00 21.21 H new ATOM 0 HB3 ASP A 29 2.795 7.675 6.750 1.00 21.21 H new ATOM 448 N LYS A 30 0.318 5.989 6.981 1.00 1.43 N ATOM 449 CA LYS A 30 -1.020 6.170 6.432 1.00 5.21 C ATOM 450 C LYS A 30 -2.084 5.756 7.443 1.00 51.13 C ATOM 451 O LYS A 30 -3.273 6.009 7.246 1.00 2.22 O ATOM 452 CB LYS A 30 -1.179 5.357 5.146 1.00 70.43 C ATOM 453 CG LYS A 30 -1.083 6.192 3.881 1.00 72.33 C ATOM 454 CD LYS A 30 -2.441 6.737 3.469 1.00 62.24 C ATOM 455 CE LYS A 30 -2.666 8.140 4.011 1.00 43.45 C ATOM 456 NZ LYS A 30 -3.757 8.175 5.024 1.00 45.43 N ATOM 0 H LYS A 30 0.846 5.224 6.561 1.00 1.43 H new ATOM 0 HA LYS A 30 -1.153 7.228 6.205 1.00 5.21 H new ATOM 0 HB2 LYS A 30 -0.412 4.583 5.119 1.00 70.43 H new ATOM 0 HB3 LYS A 30 -2.144 4.850 5.164 1.00 70.43 H new ATOM 0 HG2 LYS A 30 -0.391 7.019 4.041 1.00 72.33 H new ATOM 0 HG3 LYS A 30 -0.673 5.585 3.074 1.00 72.33 H new ATOM 0 HD2 LYS A 30 -2.514 6.750 2.382 1.00 62.24 H new ATOM 0 HD3 LYS A 30 -3.226 6.075 3.834 1.00 62.24 H new ATOM 0 HE2 LYS A 30 -1.743 8.509 4.458 1.00 43.45 H new ATOM 0 HE3 LYS A 30 -2.912 8.812 3.189 1.00 43.45 H new ATOM 0 HZ1 LYS A 30 -3.790 9.115 5.467 1.00 45.43 H new ATOM 0 HZ2 LYS A 30 -4.667 7.979 4.561 1.00 45.43 H new ATOM 0 HZ3 LYS A 30 -3.577 7.455 5.753 1.00 45.43 H new ATOM 470 N HIS A 31 -1.649 5.121 8.527 1.00 70.23 N ATOM 471 CA HIS A 31 -2.565 4.674 9.569 1.00 33.14 C ATOM 472 C HIS A 31 -3.701 3.844 8.977 1.00 23.02 C ATOM 473 O HIS A 31 -4.784 3.755 9.555 1.00 24.20 O ATOM 474 CB HIS A 31 -3.137 5.875 10.325 1.00 3.11 C ATOM 475 CG HIS A 31 -3.458 5.583 11.758 1.00 1.50 C ATOM 476 ND1 HIS A 31 -2.512 5.172 12.673 1.00 72.32 N ATOM 477 CD2 HIS A 31 -4.629 5.648 12.434 1.00 73.02 C ATOM 478 CE1 HIS A 31 -3.088 4.994 13.849 1.00 71.52 C ATOM 479 NE2 HIS A 31 -4.372 5.276 13.730 1.00 14.04 N ATOM 0 H HIS A 31 -0.668 4.905 8.706 1.00 70.23 H new ATOM 0 HA HIS A 31 -2.006 4.048 10.264 1.00 33.14 H new ATOM 0 HB2 HIS A 31 -2.421 6.696 10.282 1.00 3.11 H new ATOM 0 HB3 HIS A 31 -4.042 6.214 9.820 1.00 3.11 H new ATOM 0 HD2 HIS A 31 -5.587 5.938 12.029 1.00 73.02 H new ATOM 0 HE1 HIS A 31 -2.593 4.673 14.753 1.00 71.52 H new ATOM 0 HE2 HIS A 31 -5.062 5.226 14.480 1.00 14.04 H new ATOM 487 N ALA A 32 -3.444 3.239 7.823 1.00 62.35 N ATOM 488 CA ALA A 32 -4.444 2.416 7.153 1.00 22.23 C ATOM 489 C ALA A 32 -4.845 1.227 8.019 1.00 24.43 C ATOM 490 O ALA A 32 -4.585 1.207 9.223 1.00 72.01 O ATOM 491 CB ALA A 32 -3.918 1.938 5.807 1.00 34.12 C ATOM 0 H ALA A 32 -2.552 3.303 7.332 1.00 62.35 H new ATOM 0 HA ALA A 32 -5.331 3.027 6.988 1.00 22.23 H new ATOM 0 HB1 ALA A 32 -4.675 1.325 5.318 1.00 34.12 H new ATOM 0 HB2 ALA A 32 -3.688 2.799 5.180 1.00 34.12 H new ATOM 0 HB3 ALA A 32 -3.015 1.347 5.958 1.00 34.12 H new ATOM 497 N ARG A 33 -5.478 0.236 7.400 1.00 55.34 N ATOM 498 CA ARG A 33 -5.917 -0.956 8.115 1.00 32.22 C ATOM 499 C ARG A 33 -5.561 -2.219 7.337 1.00 41.14 C ATOM 500 O ARG A 33 -5.140 -3.220 7.917 1.00 51.21 O ATOM 501 CB ARG A 33 -7.426 -0.903 8.360 1.00 22.30 C ATOM 502 CG ARG A 33 -7.870 -1.674 9.593 1.00 22.30 C ATOM 503 CD ARG A 33 -9.353 -2.010 9.536 1.00 4.10 C ATOM 504 NE ARG A 33 -9.731 -2.989 10.551 1.00 25.33 N ATOM 505 CZ ARG A 33 -9.500 -4.293 10.436 1.00 53.44 C ATOM 506 NH1 ARG A 33 -8.896 -4.770 9.357 1.00 43.35 N ATOM 507 NH2 ARG A 33 -9.875 -5.122 11.402 1.00 4.51 N ATOM 0 H ARG A 33 -5.698 0.235 6.404 1.00 55.34 H new ATOM 0 HA ARG A 33 -5.401 -0.984 9.075 1.00 32.22 H new ATOM 0 HB2 ARG A 33 -7.733 0.138 8.463 1.00 22.30 H new ATOM 0 HB3 ARG A 33 -7.942 -1.302 7.487 1.00 22.30 H new ATOM 0 HG2 ARG A 33 -7.290 -2.593 9.677 1.00 22.30 H new ATOM 0 HG3 ARG A 33 -7.663 -1.084 10.486 1.00 22.30 H new ATOM 0 HD2 ARG A 33 -9.937 -1.100 9.675 1.00 4.10 H new ATOM 0 HD3 ARG A 33 -9.599 -2.399 8.548 1.00 4.10 H new ATOM 0 HE ARG A 33 -10.198 -2.654 11.394 1.00 25.33 H new ATOM 0 HH11 ARG A 33 -8.607 -4.136 8.612 1.00 43.35 H new ATOM 0 HH12 ARG A 33 -8.720 -5.771 9.272 1.00 43.35 H new ATOM 0 HH21 ARG A 33 -10.341 -4.759 12.233 1.00 4.51 H new ATOM 0 HH22 ARG A 33 -9.697 -6.122 11.313 1.00 4.51 H new ATOM 521 N SER A 34 -5.734 -2.164 6.020 1.00 31.21 N ATOM 522 CA SER A 34 -5.435 -3.305 5.161 1.00 33.43 C ATOM 523 C SER A 34 -4.445 -2.918 4.068 1.00 42.21 C ATOM 524 O SER A 34 -4.567 -3.351 2.923 1.00 22.13 O ATOM 525 CB SER A 34 -6.721 -3.848 4.534 1.00 62.44 C ATOM 526 OG SER A 34 -7.597 -4.357 5.524 1.00 64.11 O ATOM 0 H SER A 34 -6.079 -1.342 5.524 1.00 31.21 H new ATOM 0 HA SER A 34 -4.983 -4.083 5.776 1.00 33.43 H new ATOM 0 HB2 SER A 34 -7.220 -3.056 3.976 1.00 62.44 H new ATOM 0 HB3 SER A 34 -6.477 -4.635 3.821 1.00 62.44 H new ATOM 0 HG SER A 34 -8.411 -4.696 5.097 1.00 64.11 H new ATOM 532 N GLY A 35 -3.464 -2.097 4.430 1.00 25.11 N ATOM 533 CA GLY A 35 -2.466 -1.664 3.469 1.00 21.11 C ATOM 534 C GLY A 35 -1.867 -2.820 2.693 1.00 35.44 C ATOM 535 O GLY A 35 -1.310 -3.747 3.281 1.00 55.51 O ATOM 0 H GLY A 35 -3.342 -1.724 5.372 1.00 25.11 H new ATOM 0 HA2 GLY A 35 -2.919 -0.959 2.772 1.00 21.11 H new ATOM 0 HA3 GLY A 35 -1.671 -1.130 3.991 1.00 21.11 H new ATOM 539 N GLU A 36 -1.984 -2.767 1.370 1.00 31.40 N ATOM 540 CA GLU A 36 -1.453 -3.820 0.514 1.00 64.23 C ATOM 541 C GLU A 36 -1.099 -3.273 -0.866 1.00 74.45 C ATOM 542 O GLU A 36 -1.513 -2.174 -1.235 1.00 72.24 O ATOM 543 CB GLU A 36 -2.465 -4.960 0.380 1.00 55.35 C ATOM 544 CG GLU A 36 -1.826 -6.314 0.119 1.00 15.34 C ATOM 545 CD GLU A 36 -0.798 -6.685 1.170 1.00 43.25 C ATOM 546 OE1 GLU A 36 -1.097 -6.536 2.373 1.00 71.23 O ATOM 547 OE2 GLU A 36 0.308 -7.124 0.787 1.00 13.54 O ATOM 0 H GLU A 36 -2.442 -2.006 0.868 1.00 31.40 H new ATOM 0 HA GLU A 36 -0.544 -4.205 0.977 1.00 64.23 H new ATOM 0 HB2 GLU A 36 -3.058 -5.017 1.293 1.00 55.35 H new ATOM 0 HB3 GLU A 36 -3.153 -4.730 -0.433 1.00 55.35 H new ATOM 0 HG2 GLU A 36 -2.602 -7.079 0.089 1.00 15.34 H new ATOM 0 HG3 GLU A 36 -1.351 -6.304 -0.862 1.00 15.34 H new ATOM 554 N CYS A 37 -0.330 -4.048 -1.625 1.00 12.24 N ATOM 555 CA CYS A 37 0.080 -3.642 -2.963 1.00 14.01 C ATOM 556 C CYS A 37 -0.728 -4.380 -4.027 1.00 32.00 C ATOM 557 O CYS A 37 -1.212 -5.488 -3.797 1.00 10.02 O ATOM 558 CB CYS A 37 1.573 -3.911 -3.164 1.00 52.21 C ATOM 559 SG CYS A 37 1.990 -5.672 -3.372 1.00 31.22 S ATOM 0 H CYS A 37 0.021 -4.961 -1.335 1.00 12.24 H new ATOM 0 HA CYS A 37 -0.108 -2.573 -3.065 1.00 14.01 H new ATOM 0 HB2 CYS A 37 1.915 -3.362 -4.041 1.00 52.21 H new ATOM 0 HB3 CYS A 37 2.121 -3.518 -2.308 1.00 52.21 H new ATOM 564 N PHE A 38 -0.871 -3.756 -5.191 1.00 62.24 N ATOM 565 CA PHE A 38 -1.621 -4.352 -6.291 1.00 62.41 C ATOM 566 C PHE A 38 -1.347 -3.615 -7.598 1.00 74.24 C ATOM 567 O PHE A 38 -0.864 -2.483 -7.596 1.00 51.54 O ATOM 568 CB PHE A 38 -3.120 -4.329 -5.985 1.00 33.25 C ATOM 569 CG PHE A 38 -3.860 -5.521 -6.522 1.00 40.13 C ATOM 570 CD1 PHE A 38 -3.538 -6.802 -6.099 1.00 44.32 C ATOM 571 CD2 PHE A 38 -4.877 -5.362 -7.449 1.00 13.33 C ATOM 572 CE1 PHE A 38 -4.217 -7.899 -6.593 1.00 24.33 C ATOM 573 CE2 PHE A 38 -5.559 -6.457 -7.945 1.00 53.45 C ATOM 574 CZ PHE A 38 -5.229 -7.727 -7.517 1.00 10.11 C ATOM 0 H PHE A 38 -0.478 -2.838 -5.397 1.00 62.24 H new ATOM 0 HA PHE A 38 -1.295 -5.386 -6.402 1.00 62.41 H new ATOM 0 HB2 PHE A 38 -3.262 -4.280 -4.905 1.00 33.25 H new ATOM 0 HB3 PHE A 38 -3.555 -3.422 -6.405 1.00 33.25 H new ATOM 0 HD1 PHE A 38 -2.748 -6.943 -5.376 1.00 44.32 H new ATOM 0 HD2 PHE A 38 -5.140 -4.371 -7.788 1.00 13.33 H new ATOM 0 HE1 PHE A 38 -3.956 -8.892 -6.256 1.00 24.33 H new ATOM 0 HE2 PHE A 38 -6.350 -6.319 -8.667 1.00 53.45 H new ATOM 0 HZ PHE A 38 -5.761 -8.584 -7.904 1.00 10.11 H new ATOM 584 N TYR A 39 -1.658 -4.267 -8.714 1.00 10.45 N ATOM 585 CA TYR A 39 -1.442 -3.676 -10.030 1.00 13.14 C ATOM 586 C TYR A 39 -2.250 -2.392 -10.189 1.00 42.33 C ATOM 587 O TYR A 39 -3.422 -2.333 -9.818 1.00 73.25 O ATOM 588 CB TYR A 39 -1.823 -4.671 -11.127 1.00 30.31 C ATOM 589 CG TYR A 39 -0.714 -5.634 -11.484 1.00 5.40 C ATOM 590 CD1 TYR A 39 0.308 -5.258 -12.348 1.00 62.20 C ATOM 591 CD2 TYR A 39 -0.685 -6.919 -10.956 1.00 63.00 C ATOM 592 CE1 TYR A 39 1.323 -6.135 -12.676 1.00 62.34 C ATOM 593 CE2 TYR A 39 0.327 -7.802 -11.278 1.00 63.14 C ATOM 594 CZ TYR A 39 1.329 -7.405 -12.139 1.00 21.21 C ATOM 595 OH TYR A 39 2.339 -8.281 -12.463 1.00 64.23 O ATOM 0 H TYR A 39 -2.060 -5.204 -8.733 1.00 10.45 H new ATOM 0 HA TYR A 39 -0.384 -3.432 -10.122 1.00 13.14 H new ATOM 0 HB2 TYR A 39 -2.695 -5.239 -10.804 1.00 30.31 H new ATOM 0 HB3 TYR A 39 -2.115 -4.119 -12.021 1.00 30.31 H new ATOM 0 HD1 TYR A 39 0.308 -4.264 -12.770 1.00 62.20 H new ATOM 0 HD2 TYR A 39 -1.468 -7.233 -10.282 1.00 63.00 H new ATOM 0 HE1 TYR A 39 2.109 -5.828 -13.350 1.00 62.34 H new ATOM 0 HE2 TYR A 39 0.334 -8.797 -10.858 1.00 63.14 H new ATOM 0 HH TYR A 39 2.195 -9.132 -11.999 1.00 64.23 H new ATOM 605 N ASP A 40 -1.614 -1.366 -10.744 1.00 53.20 N ATOM 606 CA ASP A 40 -2.273 -0.082 -10.956 1.00 20.24 C ATOM 607 C ASP A 40 -2.705 0.074 -12.409 1.00 73.45 C ATOM 608 O ASP A 40 -2.554 -0.845 -13.214 1.00 33.24 O ATOM 609 CB ASP A 40 -1.339 1.064 -10.562 1.00 15.23 C ATOM 610 CG ASP A 40 0.049 0.908 -11.149 1.00 54.31 C ATOM 611 OD1 ASP A 40 0.166 0.867 -12.392 1.00 4.10 O ATOM 612 OD2 ASP A 40 1.018 0.829 -10.367 1.00 31.43 O ATOM 0 H ASP A 40 -0.643 -1.398 -11.055 1.00 53.20 H new ATOM 0 HA ASP A 40 -3.163 -0.049 -10.327 1.00 20.24 H new ATOM 0 HB2 ASP A 40 -1.767 2.009 -10.896 1.00 15.23 H new ATOM 0 HB3 ASP A 40 -1.267 1.113 -9.475 1.00 15.23 H new ATOM 617 N GLU A 41 -3.244 1.243 -12.739 1.00 43.54 N ATOM 618 CA GLU A 41 -3.700 1.518 -14.097 1.00 41.21 C ATOM 619 C GLU A 41 -2.529 1.513 -15.076 1.00 13.32 C ATOM 620 O GLU A 41 -2.713 1.349 -16.282 1.00 15.11 O ATOM 621 CB GLU A 41 -4.421 2.866 -14.153 1.00 45.54 C ATOM 622 CG GLU A 41 -3.492 4.060 -14.000 1.00 33.42 C ATOM 623 CD GLU A 41 -2.938 4.543 -15.326 1.00 10.13 C ATOM 624 OE1 GLU A 41 -3.240 3.913 -16.361 1.00 11.44 O ATOM 625 OE2 GLU A 41 -2.202 5.553 -15.328 1.00 20.24 O ATOM 0 H GLU A 41 -3.376 2.015 -12.085 1.00 43.54 H new ATOM 0 HA GLU A 41 -4.395 0.730 -14.386 1.00 41.21 H new ATOM 0 HB2 GLU A 41 -4.949 2.947 -15.103 1.00 45.54 H new ATOM 0 HB3 GLU A 41 -5.174 2.899 -13.366 1.00 45.54 H new ATOM 0 HG2 GLU A 41 -4.031 4.875 -13.517 1.00 33.42 H new ATOM 0 HG3 GLU A 41 -2.666 3.791 -13.342 1.00 33.42 H new ATOM 632 N LYS A 42 -1.324 1.695 -14.547 1.00 62.53 N ATOM 633 CA LYS A 42 -0.122 1.711 -15.372 1.00 44.34 C ATOM 634 C LYS A 42 0.518 0.327 -15.429 1.00 72.21 C ATOM 635 O LYS A 42 1.694 0.190 -15.766 1.00 0.23 O ATOM 636 CB LYS A 42 0.883 2.727 -14.825 1.00 25.24 C ATOM 637 CG LYS A 42 0.357 4.151 -14.799 1.00 4.13 C ATOM 638 CD LYS A 42 1.470 5.153 -14.544 1.00 32.33 C ATOM 639 CE LYS A 42 1.854 5.197 -13.073 1.00 1.11 C ATOM 640 NZ LYS A 42 2.818 6.295 -12.783 1.00 72.44 N ATOM 0 H LYS A 42 -1.154 1.833 -13.551 1.00 62.53 H new ATOM 0 HA LYS A 42 -0.409 2.001 -16.383 1.00 44.34 H new ATOM 0 HB2 LYS A 42 1.168 2.435 -13.814 1.00 25.24 H new ATOM 0 HB3 LYS A 42 1.787 2.694 -15.433 1.00 25.24 H new ATOM 0 HG2 LYS A 42 -0.127 4.378 -15.749 1.00 4.13 H new ATOM 0 HG3 LYS A 42 -0.403 4.245 -14.023 1.00 4.13 H new ATOM 0 HD2 LYS A 42 2.343 4.889 -15.141 1.00 32.33 H new ATOM 0 HD3 LYS A 42 1.150 6.144 -14.868 1.00 32.33 H new ATOM 0 HE2 LYS A 42 0.958 5.332 -12.468 1.00 1.11 H new ATOM 0 HE3 LYS A 42 2.293 4.242 -12.784 1.00 1.11 H new ATOM 0 HZ1 LYS A 42 3.054 6.291 -11.770 1.00 72.44 H new ATOM 0 HZ2 LYS A 42 3.684 6.153 -13.341 1.00 72.44 H new ATOM 0 HZ3 LYS A 42 2.390 7.209 -13.035 1.00 72.44 H new ATOM 654 N ARG A 43 -0.265 -0.695 -15.099 1.00 65.41 N ATOM 655 CA ARG A 43 0.225 -2.068 -15.113 1.00 65.21 C ATOM 656 C ARG A 43 1.459 -2.214 -14.227 1.00 63.42 C ATOM 657 O ARG A 43 2.283 -3.104 -14.433 1.00 73.43 O ATOM 658 CB ARG A 43 0.558 -2.499 -16.542 1.00 44.43 C ATOM 659 CG ARG A 43 -0.669 -2.785 -17.393 1.00 32.22 C ATOM 660 CD ARG A 43 -1.162 -1.532 -18.099 1.00 3.13 C ATOM 661 NE ARG A 43 -2.395 -1.773 -18.845 1.00 22.13 N ATOM 662 CZ ARG A 43 -2.859 -0.954 -19.781 1.00 65.04 C ATOM 663 NH1 ARG A 43 -2.196 0.153 -20.087 1.00 21.53 N ATOM 664 NH2 ARG A 43 -3.988 -1.242 -20.416 1.00 53.41 N ATOM 0 H ARG A 43 -1.241 -0.598 -14.819 1.00 65.41 H new ATOM 0 HA ARG A 43 -0.562 -2.712 -14.720 1.00 65.21 H new ATOM 0 HB2 ARG A 43 1.147 -1.717 -17.020 1.00 44.43 H new ATOM 0 HB3 ARG A 43 1.182 -3.392 -16.507 1.00 44.43 H new ATOM 0 HG2 ARG A 43 -0.430 -3.550 -18.132 1.00 32.22 H new ATOM 0 HG3 ARG A 43 -1.464 -3.186 -16.764 1.00 32.22 H new ATOM 0 HD2 ARG A 43 -1.331 -0.745 -17.364 1.00 3.13 H new ATOM 0 HD3 ARG A 43 -0.391 -1.172 -18.780 1.00 3.13 H new ATOM 0 HE ARG A 43 -2.928 -2.617 -18.635 1.00 22.13 H new ATOM 0 HH11 ARG A 43 -1.327 0.377 -19.603 1.00 21.53 H new ATOM 0 HH12 ARG A 43 -2.555 0.780 -20.807 1.00 21.53 H new ATOM 0 HH21 ARG A 43 -4.500 -2.093 -20.185 1.00 53.41 H new ATOM 0 HH22 ARG A 43 -4.344 -0.612 -21.135 1.00 53.41 H new ATOM 678 N ASN A 44 1.580 -1.331 -13.240 1.00 25.31 N ATOM 679 CA ASN A 44 2.715 -1.361 -12.323 1.00 21.12 C ATOM 680 C ASN A 44 2.281 -1.828 -10.937 1.00 3.15 C ATOM 681 O ASN A 44 1.102 -1.760 -10.587 1.00 74.24 O ATOM 682 CB ASN A 44 3.358 0.023 -12.230 1.00 13.34 C ATOM 683 CG ASN A 44 4.390 0.256 -13.316 1.00 51.35 C ATOM 684 OD1 ASN A 44 5.114 -0.659 -13.707 1.00 32.53 O ATOM 685 ND2 ASN A 44 4.461 1.487 -13.810 1.00 61.15 N ATOM 0 H ASN A 44 0.907 -0.587 -13.055 1.00 25.31 H new ATOM 0 HA ASN A 44 3.447 -2.068 -12.712 1.00 21.12 H new ATOM 0 HB2 ASN A 44 2.583 0.786 -12.300 1.00 13.34 H new ATOM 0 HB3 ASN A 44 3.830 0.136 -11.254 1.00 13.34 H new ATOM 0 HD21 ASN A 44 5.136 1.704 -14.544 1.00 61.15 H new ATOM 0 HD22 ASN A 44 3.841 2.215 -13.456 1.00 61.15 H new ATOM 692 N LEU A 45 3.241 -2.301 -10.151 1.00 4.33 N ATOM 693 CA LEU A 45 2.960 -2.777 -8.801 1.00 63.43 C ATOM 694 C LEU A 45 3.355 -1.733 -7.761 1.00 63.42 C ATOM 695 O LEU A 45 4.528 -1.385 -7.633 1.00 11.22 O ATOM 696 CB LEU A 45 3.706 -4.086 -8.535 1.00 64.33 C ATOM 697 CG LEU A 45 3.585 -5.159 -9.618 1.00 10.12 C ATOM 698 CD1 LEU A 45 4.773 -6.107 -9.565 1.00 74.55 C ATOM 699 CD2 LEU A 45 2.280 -5.927 -9.464 1.00 50.05 C ATOM 0 H LEU A 45 4.221 -2.365 -10.425 1.00 4.33 H new ATOM 0 HA LEU A 45 1.887 -2.954 -8.721 1.00 63.43 H new ATOM 0 HB2 LEU A 45 4.762 -3.857 -8.395 1.00 64.33 H new ATOM 0 HB3 LEU A 45 3.343 -4.503 -7.596 1.00 64.33 H new ATOM 0 HG LEU A 45 3.582 -4.668 -10.591 1.00 10.12 H new ATOM 0 HD11 LEU A 45 4.670 -6.864 -10.343 1.00 74.55 H new ATOM 0 HD12 LEU A 45 5.694 -5.546 -9.725 1.00 74.55 H new ATOM 0 HD13 LEU A 45 4.808 -6.592 -8.589 1.00 74.55 H new ATOM 0 HD21 LEU A 45 2.211 -6.686 -10.243 1.00 50.05 H new ATOM 0 HD22 LEU A 45 2.254 -6.407 -8.486 1.00 50.05 H new ATOM 0 HD23 LEU A 45 1.440 -5.238 -9.553 1.00 50.05 H new ATOM 711 N GLN A 46 2.367 -1.241 -7.019 1.00 62.23 N ATOM 712 CA GLN A 46 2.613 -0.239 -5.990 1.00 14.22 C ATOM 713 C GLN A 46 1.910 -0.613 -4.688 1.00 5.43 C ATOM 714 O GLN A 46 0.972 -1.410 -4.683 1.00 12.31 O ATOM 715 CB GLN A 46 2.138 1.135 -6.463 1.00 51.31 C ATOM 716 CG GLN A 46 2.685 1.533 -7.825 1.00 1.13 C ATOM 717 CD GLN A 46 1.926 2.689 -8.443 1.00 54.14 C ATOM 718 OE1 GLN A 46 0.730 2.862 -8.204 1.00 23.23 O ATOM 719 NE2 GLN A 46 2.617 3.490 -9.247 1.00 10.22 N ATOM 0 H GLN A 46 1.390 -1.520 -7.112 1.00 62.23 H new ATOM 0 HA GLN A 46 3.686 -0.200 -5.805 1.00 14.22 H new ATOM 0 HB2 GLN A 46 1.049 1.140 -6.503 1.00 51.31 H new ATOM 0 HB3 GLN A 46 2.433 1.885 -5.729 1.00 51.31 H new ATOM 0 HG2 GLN A 46 3.736 1.805 -7.725 1.00 1.13 H new ATOM 0 HG3 GLN A 46 2.641 0.674 -8.495 1.00 1.13 H new ATOM 0 HE21 GLN A 46 3.606 3.311 -9.418 1.00 10.22 H new ATOM 0 HE22 GLN A 46 2.158 4.284 -9.693 1.00 10.22 H new ATOM 728 N CYS A 47 2.372 -0.033 -3.585 1.00 4.41 N ATOM 729 CA CYS A 47 1.790 -0.305 -2.277 1.00 55.41 C ATOM 730 C CYS A 47 0.711 0.720 -1.938 1.00 33.00 C ATOM 731 O CYS A 47 1.006 1.888 -1.687 1.00 4.53 O ATOM 732 CB CYS A 47 2.876 -0.291 -1.199 1.00 63.44 C ATOM 733 SG CYS A 47 2.345 -0.986 0.400 1.00 41.45 S ATOM 0 H CYS A 47 3.148 0.629 -3.572 1.00 4.41 H new ATOM 0 HA CYS A 47 1.332 -1.293 -2.310 1.00 55.41 H new ATOM 0 HB2 CYS A 47 3.738 -0.853 -1.559 1.00 63.44 H new ATOM 0 HB3 CYS A 47 3.207 0.736 -1.045 1.00 63.44 H new ATOM 738 N ILE A 48 -0.540 0.273 -1.934 1.00 54.12 N ATOM 739 CA ILE A 48 -1.664 1.150 -1.625 1.00 70.42 C ATOM 740 C ILE A 48 -2.108 0.985 -0.175 1.00 44.35 C ATOM 741 O ILE A 48 -2.036 -0.108 0.387 1.00 51.42 O ATOM 742 CB ILE A 48 -2.863 0.876 -2.552 1.00 50.51 C ATOM 743 CG1 ILE A 48 -2.435 0.968 -4.018 1.00 1.54 C ATOM 744 CG2 ILE A 48 -3.991 1.854 -2.261 1.00 42.41 C ATOM 745 CD1 ILE A 48 -2.120 -0.373 -4.641 1.00 72.43 C ATOM 0 H ILE A 48 -0.801 -0.691 -2.141 1.00 54.12 H new ATOM 0 HA ILE A 48 -1.320 2.172 -1.783 1.00 70.42 H new ATOM 0 HB ILE A 48 -3.226 -0.134 -2.363 1.00 50.51 H new ATOM 0 HG12 ILE A 48 -3.229 1.448 -4.590 1.00 1.54 H new ATOM 0 HG13 ILE A 48 -1.557 1.609 -4.092 1.00 1.54 H new ATOM 0 HG21 ILE A 48 -4.831 1.648 -2.924 1.00 42.41 H new ATOM 0 HG22 ILE A 48 -4.311 1.743 -1.225 1.00 42.41 H new ATOM 0 HG23 ILE A 48 -3.641 2.873 -2.425 1.00 42.41 H new ATOM 0 HD11 ILE A 48 -1.824 -0.231 -5.680 1.00 72.43 H new ATOM 0 HD12 ILE A 48 -1.305 -0.846 -4.093 1.00 72.43 H new ATOM 0 HD13 ILE A 48 -3.003 -1.010 -4.599 1.00 72.43 H new ATOM 757 N CYS A 49 -2.567 2.078 0.425 1.00 51.35 N ATOM 758 CA CYS A 49 -3.025 2.056 1.808 1.00 42.11 C ATOM 759 C CYS A 49 -4.498 2.443 1.901 1.00 4.41 C ATOM 760 O CYS A 49 -4.923 3.448 1.329 1.00 24.10 O ATOM 761 CB CYS A 49 -2.181 3.006 2.661 1.00 34.22 C ATOM 762 SG CYS A 49 -0.391 2.900 2.343 1.00 22.24 S ATOM 0 H CYS A 49 -2.631 2.991 -0.026 1.00 51.35 H new ATOM 0 HA CYS A 49 -2.911 1.040 2.186 1.00 42.11 H new ATOM 0 HB2 CYS A 49 -2.511 4.029 2.481 1.00 34.22 H new ATOM 0 HB3 CYS A 49 -2.365 2.792 3.714 1.00 34.22 H new ATOM 767 N ASP A 50 -5.271 1.641 2.624 1.00 4.05 N ATOM 768 CA ASP A 50 -6.696 1.901 2.793 1.00 64.14 C ATOM 769 C ASP A 50 -7.021 2.220 4.249 1.00 42.13 C ATOM 770 O ASP A 50 -6.840 1.384 5.134 1.00 14.51 O ATOM 771 CB ASP A 50 -7.514 0.695 2.328 1.00 42.23 C ATOM 772 CG ASP A 50 -7.446 0.494 0.827 1.00 40.32 C ATOM 773 OD1 ASP A 50 -6.339 0.610 0.262 1.00 42.41 O ATOM 774 OD2 ASP A 50 -8.502 0.221 0.217 1.00 63.21 O ATOM 0 H ASP A 50 -4.935 0.805 3.103 1.00 4.05 H new ATOM 0 HA ASP A 50 -6.958 2.766 2.183 1.00 64.14 H new ATOM 0 HB2 ASP A 50 -7.150 -0.202 2.829 1.00 42.23 H new ATOM 0 HB3 ASP A 50 -8.554 0.828 2.627 1.00 42.23 H new ATOM 779 N TYR A 51 -7.500 3.436 4.489 1.00 21.31 N ATOM 780 CA TYR A 51 -7.847 3.868 5.838 1.00 53.25 C ATOM 781 C TYR A 51 -9.351 4.088 5.969 1.00 70.14 C ATOM 782 O TYR A 51 -9.913 4.998 5.359 1.00 10.23 O ATOM 783 CB TYR A 51 -7.099 5.154 6.191 1.00 14.14 C ATOM 784 CG TYR A 51 -7.363 5.640 7.599 1.00 11.23 C ATOM 785 CD1 TYR A 51 -7.363 4.758 8.671 1.00 32.52 C ATOM 786 CD2 TYR A 51 -7.615 6.983 7.856 1.00 11.03 C ATOM 787 CE1 TYR A 51 -7.605 5.197 9.959 1.00 21.12 C ATOM 788 CE2 TYR A 51 -7.856 7.431 9.140 1.00 52.41 C ATOM 789 CZ TYR A 51 -7.850 6.534 10.188 1.00 1.54 C ATOM 790 OH TYR A 51 -8.091 6.977 11.468 1.00 33.14 O ATOM 0 H TYR A 51 -7.657 4.140 3.767 1.00 21.31 H new ATOM 0 HA TYR A 51 -7.552 3.081 6.532 1.00 53.25 H new ATOM 0 HB2 TYR A 51 -6.029 4.988 6.067 1.00 14.14 H new ATOM 0 HB3 TYR A 51 -7.384 5.935 5.486 1.00 14.14 H new ATOM 0 HD1 TYR A 51 -7.170 3.710 8.495 1.00 32.52 H new ATOM 0 HD2 TYR A 51 -7.622 7.688 7.038 1.00 11.03 H new ATOM 0 HE1 TYR A 51 -7.602 4.497 10.781 1.00 21.12 H new ATOM 0 HE2 TYR A 51 -8.048 8.478 9.323 1.00 52.41 H new ATOM 0 HH TYR A 51 -8.881 6.522 11.828 1.00 33.14 H new ATOM 800 N CYS A 52 -9.997 3.248 6.770 1.00 35.30 N ATOM 801 CA CYS A 52 -11.436 3.349 6.984 1.00 34.40 C ATOM 802 C CYS A 52 -11.755 3.520 8.466 1.00 13.20 C ATOM 803 O CYS A 52 -11.122 2.903 9.322 1.00 32.20 O ATOM 804 CB CYS A 52 -12.142 2.105 6.439 1.00 24.22 C ATOM 805 SG CYS A 52 -13.831 2.414 5.834 1.00 33.23 S ATOM 0 H CYS A 52 -9.547 2.489 7.282 1.00 35.30 H new ATOM 0 HA CYS A 52 -11.797 4.227 6.449 1.00 34.40 H new ATOM 0 HB2 CYS A 52 -11.547 1.689 5.626 1.00 24.22 H new ATOM 0 HB3 CYS A 52 -12.181 1.350 7.224 1.00 24.22 H new ATOM 810 N GLU A 53 -12.740 4.362 8.759 1.00 35.13 N ATOM 811 CA GLU A 53 -13.143 4.615 10.139 1.00 75.34 C ATOM 812 C GLU A 53 -14.437 3.877 10.472 1.00 43.22 C ATOM 813 O GLU A 53 -15.522 4.287 10.058 1.00 62.23 O ATOM 814 CB GLU A 53 -13.324 6.116 10.373 1.00 44.13 C ATOM 815 CG GLU A 53 -12.048 6.823 10.798 1.00 12.21 C ATOM 816 CD GLU A 53 -11.434 6.219 12.045 1.00 2.24 C ATOM 817 OE1 GLU A 53 -11.884 6.570 13.157 1.00 64.30 O ATOM 818 OE2 GLU A 53 -10.503 5.397 11.911 1.00 13.33 O ATOM 0 H GLU A 53 -13.274 4.880 8.061 1.00 35.13 H new ATOM 0 HA GLU A 53 -12.355 4.245 10.795 1.00 75.34 H new ATOM 0 HB2 GLU A 53 -13.697 6.576 9.458 1.00 44.13 H new ATOM 0 HB3 GLU A 53 -14.085 6.267 11.138 1.00 44.13 H new ATOM 0 HG2 GLU A 53 -11.325 6.779 9.984 1.00 12.21 H new ATOM 0 HG3 GLU A 53 -12.263 7.876 10.977 1.00 12.21 H new ATOM 825 N TYR A 54 -14.313 2.788 11.222 1.00 53.12 N ATOM 826 CA TYR A 54 -15.472 1.991 11.608 1.00 1.24 C ATOM 827 C TYR A 54 -15.974 2.395 12.991 1.00 30.32 C ATOM 828 O TYR A 54 -17.156 2.678 13.174 1.00 55.42 O ATOM 829 CB TYR A 54 -15.120 0.502 11.596 1.00 50.55 C ATOM 830 CG TYR A 54 -16.329 -0.406 11.607 1.00 21.11 C ATOM 831 CD1 TYR A 54 -17.043 -0.630 12.777 1.00 70.42 C ATOM 832 CD2 TYR A 54 -16.756 -1.038 10.446 1.00 35.31 C ATOM 833 CE1 TYR A 54 -18.148 -1.460 12.791 1.00 44.03 C ATOM 834 CE2 TYR A 54 -17.861 -1.869 10.450 1.00 12.34 C ATOM 835 CZ TYR A 54 -18.553 -2.077 11.626 1.00 41.31 C ATOM 836 OH TYR A 54 -19.654 -2.903 11.635 1.00 4.11 O ATOM 0 H TYR A 54 -13.423 2.437 11.575 1.00 53.12 H new ATOM 0 HA TYR A 54 -16.266 2.176 10.884 1.00 1.24 H new ATOM 0 HB2 TYR A 54 -14.522 0.286 10.711 1.00 50.55 H new ATOM 0 HB3 TYR A 54 -14.499 0.277 12.463 1.00 50.55 H new ATOM 0 HD1 TYR A 54 -16.730 -0.148 13.691 1.00 70.42 H new ATOM 0 HD2 TYR A 54 -16.216 -0.878 9.525 1.00 35.31 H new ATOM 0 HE1 TYR A 54 -18.692 -1.625 13.710 1.00 44.03 H new ATOM 0 HE2 TYR A 54 -18.181 -2.352 9.539 1.00 12.34 H new ATOM 0 HH TYR A 54 -19.805 -3.257 10.734 1.00 4.11 H new TER 846 TYR A 54