USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 380 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 :FLIP amide:sc= 0.475 F(o=-0.13,f=0.48) USER MOD Single : A 11 TYR OH : rot 58:sc= 0.386 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -1.07 K(o=-1.1,f=-9.5!) USER MOD Single : A 21 GLN : amide:sc= -0.0797 K(o=-0.08,f=-0.97) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.323 F(o=-2,f=-0.32) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 144:sc= -0.0821 (180deg=-0.73) USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 0.686 (180deg=0.679) USER MOD Single : A 31 HIS : no HD1:sc= -0.0149 X(o=-0.015,f=0) 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= -0.179 K(o=-0.18,f=-1.6!) USER MOD Single : A 46 GLN : amide:sc= -2.86! C(o=-2.9!,f=-4.2!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 4 -10.772 6.119 2.674 1.00 54.23 N ATOM 24 CA LYS A 4 -9.705 6.923 2.092 1.00 63.04 C ATOM 25 C LYS A 4 -8.479 6.066 1.792 1.00 23.44 C ATOM 26 O LYS A 4 -7.881 5.484 2.698 1.00 62.23 O ATOM 27 CB LYS A 4 -9.323 8.063 3.039 1.00 45.24 C ATOM 28 CG LYS A 4 -7.939 8.635 2.776 1.00 14.02 C ATOM 29 CD LYS A 4 -7.822 9.181 1.364 1.00 65.14 C ATOM 30 CE LYS A 4 -8.624 10.462 1.192 1.00 44.25 C ATOM 31 NZ LYS A 4 -7.796 11.673 1.448 1.00 12.31 N ATOM 0 HA LYS A 4 -10.071 7.343 1.155 1.00 63.04 H new ATOM 0 HB2 LYS A 4 -10.060 8.861 2.949 1.00 45.24 H new ATOM 0 HB3 LYS A 4 -9.368 7.701 4.066 1.00 45.24 H new ATOM 0 HG2 LYS A 4 -7.730 9.429 3.493 1.00 14.02 H new ATOM 0 HG3 LYS A 4 -7.188 7.860 2.931 1.00 14.02 H new ATOM 0 HD2 LYS A 4 -6.774 9.373 1.133 1.00 65.14 H new ATOM 0 HD3 LYS A 4 -8.173 8.433 0.653 1.00 65.14 H new ATOM 0 HE2 LYS A 4 -9.027 10.505 0.180 1.00 44.25 H new ATOM 0 HE3 LYS A 4 -9.474 10.453 1.874 1.00 44.25 H new ATOM 0 HZ1 LYS A 4 -8.379 12.525 1.321 1.00 12.31 H new ATOM 0 HZ2 LYS A 4 -7.432 11.645 2.422 1.00 12.31 H new ATOM 0 HZ3 LYS A 4 -6.999 11.696 0.781 1.00 12.31 H new ATOM 45 N ARG A 5 -8.110 5.992 0.518 1.00 14.22 N ATOM 46 CA ARG A 5 -6.956 5.206 0.099 1.00 13.24 C ATOM 47 C ARG A 5 -5.993 6.051 -0.729 1.00 13.31 C ATOM 48 O ARG A 5 -6.364 7.106 -1.247 1.00 20.31 O ATOM 49 CB ARG A 5 -7.408 3.989 -0.709 1.00 21.43 C ATOM 50 CG ARG A 5 -8.269 4.340 -1.911 1.00 3.24 C ATOM 51 CD ARG A 5 -7.419 4.686 -3.123 1.00 61.22 C ATOM 52 NE ARG A 5 -8.128 4.441 -4.377 1.00 21.24 N ATOM 53 CZ ARG A 5 -7.624 4.725 -5.572 1.00 73.33 C ATOM 54 NH1 ARG A 5 -6.416 5.259 -5.677 1.00 64.32 N ATOM 55 NH2 ARG A 5 -8.330 4.473 -6.667 1.00 72.12 N ATOM 0 H ARG A 5 -8.594 6.468 -0.243 1.00 14.22 H new ATOM 0 HA ARG A 5 -6.435 4.866 0.994 1.00 13.24 H new ATOM 0 HB2 ARG A 5 -6.528 3.443 -1.050 1.00 21.43 H new ATOM 0 HB3 ARG A 5 -7.966 3.318 -0.057 1.00 21.43 H new ATOM 0 HG2 ARG A 5 -8.921 3.500 -2.150 1.00 3.24 H new ATOM 0 HG3 ARG A 5 -8.913 5.184 -1.664 1.00 3.24 H new ATOM 0 HD2 ARG A 5 -7.125 5.734 -3.072 1.00 61.22 H new ATOM 0 HD3 ARG A 5 -6.503 4.096 -3.103 1.00 61.22 H new ATOM 0 HE ARG A 5 -9.060 4.030 -4.332 1.00 21.24 H new ATOM 0 HH11 ARG A 5 -5.870 5.453 -4.838 1.00 64.32 H new ATOM 0 HH12 ARG A 5 -6.032 5.476 -6.597 1.00 64.32 H new ATOM 0 HH21 ARG A 5 -9.260 4.061 -6.591 1.00 72.12 H new ATOM 0 HH22 ARG A 5 -7.943 4.691 -7.585 1.00 72.12 H new ATOM 69 N LYS A 6 -4.756 5.582 -0.850 1.00 31.11 N ATOM 70 CA LYS A 6 -3.740 6.293 -1.616 1.00 21.21 C ATOM 71 C LYS A 6 -2.539 5.394 -1.892 1.00 1.50 C ATOM 72 O LYS A 6 -2.114 4.627 -1.028 1.00 43.44 O ATOM 73 CB LYS A 6 -3.289 7.548 -0.865 1.00 33.05 C ATOM 74 CG LYS A 6 -2.102 8.247 -1.503 1.00 22.23 C ATOM 75 CD LYS A 6 -2.114 9.739 -1.218 1.00 40.55 C ATOM 76 CE LYS A 6 -3.186 10.452 -2.028 1.00 43.24 C ATOM 77 NZ LYS A 6 -2.748 10.703 -3.429 1.00 71.13 N ATOM 0 H LYS A 6 -4.433 4.712 -0.427 1.00 31.11 H new ATOM 0 HA LYS A 6 -4.179 6.587 -2.569 1.00 21.21 H new ATOM 0 HB2 LYS A 6 -4.124 8.247 -0.809 1.00 33.05 H new ATOM 0 HB3 LYS A 6 -3.032 7.276 0.159 1.00 33.05 H new ATOM 0 HG2 LYS A 6 -1.177 7.811 -1.126 1.00 22.23 H new ATOM 0 HG3 LYS A 6 -2.117 8.081 -2.580 1.00 22.23 H new ATOM 0 HD2 LYS A 6 -2.288 9.906 -0.155 1.00 40.55 H new ATOM 0 HD3 LYS A 6 -1.137 10.163 -1.452 1.00 40.55 H new ATOM 0 HE2 LYS A 6 -4.096 9.852 -2.034 1.00 43.24 H new ATOM 0 HE3 LYS A 6 -3.433 11.400 -1.549 1.00 43.24 H new ATOM 0 HZ1 LYS A 6 -3.506 11.190 -3.948 1.00 71.13 H new ATOM 0 HZ2 LYS A 6 -1.894 11.297 -3.425 1.00 71.13 H new ATOM 0 HZ3 LYS A 6 -2.537 9.797 -3.894 1.00 71.13 H new ATOM 91 N VAL A 7 -1.995 5.495 -3.101 1.00 11.53 N ATOM 92 CA VAL A 7 -0.841 4.693 -3.489 1.00 63.20 C ATOM 93 C VAL A 7 0.461 5.449 -3.248 1.00 54.30 C ATOM 94 O VAL A 7 0.546 6.652 -3.496 1.00 1.20 O ATOM 95 CB VAL A 7 -0.917 4.282 -4.972 1.00 25.43 C ATOM 96 CG1 VAL A 7 -1.063 5.509 -5.859 1.00 22.43 C ATOM 97 CG2 VAL A 7 0.312 3.474 -5.364 1.00 13.40 C ATOM 0 H VAL A 7 -2.335 6.124 -3.828 1.00 11.53 H new ATOM 0 HA VAL A 7 -0.856 3.796 -2.869 1.00 63.20 H new ATOM 0 HB VAL A 7 -1.797 3.654 -5.113 1.00 25.43 H new ATOM 0 HG11 VAL A 7 -1.115 5.199 -6.903 1.00 22.43 H new ATOM 0 HG12 VAL A 7 -1.975 6.044 -5.593 1.00 22.43 H new ATOM 0 HG13 VAL A 7 -0.204 6.165 -5.718 1.00 22.43 H new ATOM 0 HG21 VAL A 7 0.242 3.192 -6.415 1.00 13.40 H new ATOM 0 HG22 VAL A 7 1.208 4.076 -5.209 1.00 13.40 H new ATOM 0 HG23 VAL A 7 0.368 2.575 -4.750 1.00 13.40 H new ATOM 107 N TYR A 8 1.471 4.737 -2.765 1.00 23.21 N ATOM 108 CA TYR A 8 2.769 5.342 -2.489 1.00 2.04 C ATOM 109 C TYR A 8 3.831 4.815 -3.449 1.00 62.20 C ATOM 110 O TYR A 8 4.541 3.859 -3.142 1.00 63.20 O ATOM 111 CB TYR A 8 3.189 5.062 -1.044 1.00 54.43 C ATOM 112 CG TYR A 8 3.975 6.189 -0.413 1.00 62.31 C ATOM 113 CD1 TYR A 8 3.480 7.487 -0.403 1.00 44.21 C ATOM 114 CD2 TYR A 8 5.213 5.954 0.172 1.00 10.50 C ATOM 115 CE1 TYR A 8 4.197 8.520 0.171 1.00 34.51 C ATOM 116 CE2 TYR A 8 5.935 6.981 0.751 1.00 43.23 C ATOM 117 CZ TYR A 8 5.422 8.262 0.747 1.00 21.11 C ATOM 118 OH TYR A 8 6.139 9.287 1.321 1.00 22.24 O ATOM 0 H TYR A 8 1.417 3.740 -2.556 1.00 23.21 H new ATOM 0 HA TYR A 8 2.677 6.419 -2.632 1.00 2.04 H new ATOM 0 HB2 TYR A 8 2.298 4.872 -0.446 1.00 54.43 H new ATOM 0 HB3 TYR A 8 3.790 4.153 -1.019 1.00 54.43 H new ATOM 0 HD1 TYR A 8 2.519 7.692 -0.851 1.00 44.21 H new ATOM 0 HD2 TYR A 8 5.618 4.953 0.174 1.00 10.50 H new ATOM 0 HE1 TYR A 8 3.799 9.524 0.168 1.00 34.51 H new ATOM 0 HE2 TYR A 8 6.895 6.782 1.204 1.00 43.23 H new ATOM 0 HH TYR A 8 6.980 8.936 1.682 1.00 22.24 H new ATOM 128 N GLU A 9 3.933 5.449 -4.613 1.00 74.15 N ATOM 129 CA GLU A 9 4.908 5.044 -5.619 1.00 72.11 C ATOM 130 C GLU A 9 6.332 5.250 -5.111 1.00 2.41 C ATOM 131 O GLU A 9 7.284 4.703 -5.664 1.00 44.24 O ATOM 132 CB GLU A 9 4.697 5.835 -6.913 1.00 34.35 C ATOM 133 CG GLU A 9 4.755 7.341 -6.721 1.00 61.33 C ATOM 134 CD GLU A 9 4.662 8.099 -8.031 1.00 43.14 C ATOM 135 OE1 GLU A 9 3.531 8.417 -8.454 1.00 2.32 O ATOM 136 OE2 GLU A 9 5.721 8.375 -8.634 1.00 71.50 O ATOM 0 H GLU A 9 3.353 6.244 -4.882 1.00 74.15 H new ATOM 0 HA GLU A 9 4.763 3.983 -5.822 1.00 72.11 H new ATOM 0 HB2 GLU A 9 5.456 5.540 -7.637 1.00 34.35 H new ATOM 0 HB3 GLU A 9 3.730 5.568 -7.339 1.00 34.35 H new ATOM 0 HG2 GLU A 9 3.940 7.652 -6.067 1.00 61.33 H new ATOM 0 HG3 GLU A 9 5.686 7.604 -6.218 1.00 61.33 H new ATOM 143 N ASN A 10 6.467 6.045 -4.054 1.00 22.52 N ATOM 144 CA ASN A 10 7.774 6.324 -3.471 1.00 43.00 C ATOM 145 C ASN A 10 8.396 5.055 -2.896 1.00 23.14 C ATOM 146 O ASN A 10 9.618 4.945 -2.786 1.00 73.20 O ATOM 147 CB ASN A 10 7.651 7.385 -2.377 1.00 0.54 C ATOM 148 CG ASN A 10 8.852 7.404 -1.450 1.00 74.30 C ATOM 149 OD1 ASN A 10 9.938 8.019 -1.901 1.00 4.42 O flip ATOM 150 ND2 ASN A 10 8.802 6.869 -0.342 1.00 55.51 N flip ATOM 0 H ASN A 10 5.688 6.507 -3.584 1.00 22.52 H new ATOM 0 HA ASN A 10 8.424 6.700 -4.262 1.00 43.00 H new ATOM 0 HB2 ASN A 10 7.536 8.366 -2.838 1.00 0.54 H new ATOM 0 HB3 ASN A 10 6.749 7.199 -1.794 1.00 0.54 H new ATOM 0 HD21 ASN A 10 7.945 6.407 -0.037 1.00 55.51 H new ATOM 0 HD22 ASN A 10 9.617 6.888 0.271 1.00 55.51 H new ATOM 157 N TYR A 11 7.549 4.100 -2.532 1.00 1.11 N ATOM 158 CA TYR A 11 8.015 2.839 -1.967 1.00 33.35 C ATOM 159 C TYR A 11 8.523 1.906 -3.062 1.00 3.33 C ATOM 160 O TYR A 11 8.031 1.905 -4.191 1.00 23.14 O ATOM 161 CB TYR A 11 6.889 2.160 -1.185 1.00 34.52 C ATOM 162 CG TYR A 11 7.217 1.931 0.274 1.00 52.12 C ATOM 163 CD1 TYR A 11 7.726 2.958 1.061 1.00 73.33 C ATOM 164 CD2 TYR A 11 7.021 0.689 0.864 1.00 15.42 C ATOM 165 CE1 TYR A 11 8.027 2.753 2.392 1.00 1.33 C ATOM 166 CE2 TYR A 11 7.318 0.476 2.196 1.00 14.34 C ATOM 167 CZ TYR A 11 7.821 1.512 2.957 1.00 62.33 C ATOM 168 OH TYR A 11 8.121 1.303 4.283 1.00 53.13 O ATOM 0 H TYR A 11 6.535 4.174 -2.618 1.00 1.11 H new ATOM 0 HA TYR A 11 8.840 3.057 -1.289 1.00 33.35 H new ATOM 0 HB2 TYR A 11 5.989 2.772 -1.255 1.00 34.52 H new ATOM 0 HB3 TYR A 11 6.660 1.202 -1.652 1.00 34.52 H new ATOM 0 HD1 TYR A 11 7.888 3.932 0.624 1.00 73.33 H new ATOM 0 HD2 TYR A 11 6.630 -0.124 0.271 1.00 15.42 H new ATOM 0 HE1 TYR A 11 8.422 3.561 2.989 1.00 1.33 H new ATOM 0 HE2 TYR A 11 7.158 -0.496 2.640 1.00 14.34 H new ATOM 0 HH TYR A 11 7.613 1.932 4.836 1.00 53.13 H new ATOM 178 N PRO A 12 9.533 1.091 -2.721 1.00 41.22 N ATOM 179 CA PRO A 12 10.130 0.137 -3.660 1.00 62.21 C ATOM 180 C PRO A 12 9.187 -1.013 -3.997 1.00 45.10 C ATOM 181 O PRO A 12 8.476 -1.520 -3.130 1.00 40.12 O ATOM 182 CB PRO A 12 11.357 -0.382 -2.905 1.00 44.04 C ATOM 183 CG PRO A 12 11.022 -0.197 -1.466 1.00 25.53 C ATOM 184 CD PRO A 12 10.169 1.039 -1.394 1.00 75.21 C ATOM 0 HA PRO A 12 10.366 0.601 -4.618 1.00 62.21 H new ATOM 0 HB2 PRO A 12 11.549 -1.430 -3.135 1.00 44.04 H new ATOM 0 HB3 PRO A 12 12.254 0.174 -3.177 1.00 44.04 H new ATOM 0 HG2 PRO A 12 10.488 -1.063 -1.075 1.00 25.53 H new ATOM 0 HG3 PRO A 12 11.925 -0.083 -0.867 1.00 25.53 H new ATOM 0 HD2 PRO A 12 9.429 0.971 -0.596 1.00 75.21 H new ATOM 0 HD3 PRO A 12 10.767 1.929 -1.200 1.00 75.21 H new ATOM 192 N VAL A 13 9.186 -1.420 -5.262 1.00 43.23 N ATOM 193 CA VAL A 13 8.331 -2.511 -5.714 1.00 52.33 C ATOM 194 C VAL A 13 8.785 -3.844 -5.128 1.00 42.51 C ATOM 195 O VAL A 13 8.043 -4.825 -5.145 1.00 63.15 O ATOM 196 CB VAL A 13 8.320 -2.615 -7.251 1.00 35.44 C ATOM 197 CG1 VAL A 13 7.321 -3.669 -7.706 1.00 64.05 C ATOM 198 CG2 VAL A 13 8.003 -1.265 -7.874 1.00 71.14 C ATOM 0 H VAL A 13 9.768 -1.010 -5.993 1.00 43.23 H new ATOM 0 HA VAL A 13 7.323 -2.289 -5.365 1.00 52.33 H new ATOM 0 HB VAL A 13 9.312 -2.919 -7.585 1.00 35.44 H new ATOM 0 HG11 VAL A 13 7.326 -3.729 -8.794 1.00 64.05 H new ATOM 0 HG12 VAL A 13 7.597 -4.637 -7.288 1.00 64.05 H new ATOM 0 HG13 VAL A 13 6.323 -3.397 -7.362 1.00 64.05 H new ATOM 0 HG21 VAL A 13 7.999 -1.357 -8.960 1.00 71.14 H new ATOM 0 HG22 VAL A 13 7.023 -0.929 -7.535 1.00 71.14 H new ATOM 0 HG23 VAL A 13 8.759 -0.539 -7.574 1.00 71.14 H new ATOM 208 N SER A 14 10.009 -3.869 -4.609 1.00 51.34 N ATOM 209 CA SER A 14 10.564 -5.082 -4.020 1.00 74.31 C ATOM 210 C SER A 14 9.843 -5.434 -2.721 1.00 64.05 C ATOM 211 O SER A 14 9.738 -6.604 -2.354 1.00 21.23 O ATOM 212 CB SER A 14 12.060 -4.908 -3.756 1.00 12.13 C ATOM 213 OG SER A 14 12.749 -4.552 -4.942 1.00 64.53 O ATOM 0 H SER A 14 10.634 -3.064 -4.585 1.00 51.34 H new ATOM 0 HA SER A 14 10.421 -5.899 -4.728 1.00 74.31 H new ATOM 0 HB2 SER A 14 12.212 -4.139 -2.999 1.00 12.13 H new ATOM 0 HB3 SER A 14 12.472 -5.835 -3.356 1.00 12.13 H new ATOM 0 HG SER A 14 13.703 -4.445 -4.746 1.00 64.53 H new ATOM 219 N LYS A 15 9.350 -4.412 -2.031 1.00 61.44 N ATOM 220 CA LYS A 15 8.639 -4.610 -0.774 1.00 32.53 C ATOM 221 C LYS A 15 7.235 -5.153 -1.023 1.00 24.32 C ATOM 222 O LYS A 15 6.636 -5.779 -0.147 1.00 51.43 O ATOM 223 CB LYS A 15 8.557 -3.294 0.003 1.00 61.32 C ATOM 224 CG LYS A 15 9.695 -3.100 0.991 1.00 50.35 C ATOM 225 CD LYS A 15 11.049 -3.184 0.305 1.00 14.11 C ATOM 226 CE LYS A 15 12.017 -2.149 0.857 1.00 3.31 C ATOM 227 NZ LYS A 15 12.593 -2.569 2.164 1.00 31.25 N ATOM 0 H LYS A 15 9.430 -3.437 -2.321 1.00 61.44 H new ATOM 0 HA LYS A 15 9.193 -5.340 -0.184 1.00 32.53 H new ATOM 0 HB2 LYS A 15 8.555 -2.464 -0.704 1.00 61.32 H new ATOM 0 HB3 LYS A 15 7.610 -3.257 0.541 1.00 61.32 H new ATOM 0 HG2 LYS A 15 9.593 -2.131 1.479 1.00 50.35 H new ATOM 0 HG3 LYS A 15 9.634 -3.858 1.772 1.00 50.35 H new ATOM 0 HD2 LYS A 15 11.466 -4.182 0.440 1.00 14.11 H new ATOM 0 HD3 LYS A 15 10.925 -3.033 -0.767 1.00 14.11 H new ATOM 0 HE2 LYS A 15 12.822 -1.987 0.141 1.00 3.31 H new ATOM 0 HE3 LYS A 15 11.501 -1.197 0.977 1.00 3.31 H new ATOM 0 HZ1 LYS A 15 13.247 -1.837 2.506 1.00 31.25 H new ATOM 0 HZ2 LYS A 15 11.827 -2.699 2.855 1.00 31.25 H new ATOM 0 HZ3 LYS A 15 13.108 -3.465 2.045 1.00 31.25 H new ATOM 241 N CYS A 16 6.717 -4.914 -2.222 1.00 51.53 N ATOM 242 CA CYS A 16 5.384 -5.378 -2.587 1.00 33.20 C ATOM 243 C CYS A 16 5.230 -6.869 -2.296 1.00 51.52 C ATOM 244 O CYS A 16 4.151 -7.330 -1.926 1.00 11.30 O ATOM 245 CB CYS A 16 5.113 -5.106 -4.069 1.00 23.24 C ATOM 246 SG CYS A 16 3.560 -5.829 -4.685 1.00 40.32 S ATOM 0 H CYS A 16 7.201 -4.401 -2.959 1.00 51.53 H new ATOM 0 HA CYS A 16 4.658 -4.830 -1.986 1.00 33.20 H new ATOM 0 HB2 CYS A 16 5.089 -4.028 -4.231 1.00 23.24 H new ATOM 0 HB3 CYS A 16 5.943 -5.499 -4.657 1.00 23.24 H new ATOM 251 N GLN A 17 6.316 -7.615 -2.468 1.00 24.24 N ATOM 252 CA GLN A 17 6.301 -9.052 -2.224 1.00 22.30 C ATOM 253 C GLN A 17 5.903 -9.357 -0.784 1.00 11.34 C ATOM 254 O GLN A 17 5.235 -10.355 -0.510 1.00 64.11 O ATOM 255 CB GLN A 17 7.675 -9.656 -2.525 1.00 34.25 C ATOM 256 CG GLN A 17 8.187 -9.338 -3.919 1.00 44.42 C ATOM 257 CD GLN A 17 7.560 -10.214 -4.985 1.00 53.14 C ATOM 258 OE1 GLN A 17 6.706 -9.765 -5.750 1.00 74.10 O ATOM 259 NE2 GLN A 17 7.982 -11.472 -5.043 1.00 2.34 N ATOM 0 H GLN A 17 7.217 -7.248 -2.775 1.00 24.24 H new ATOM 0 HA GLN A 17 5.561 -9.499 -2.888 1.00 22.30 H new ATOM 0 HB2 GLN A 17 8.393 -9.289 -1.791 1.00 34.25 H new ATOM 0 HB3 GLN A 17 7.621 -10.738 -2.405 1.00 34.25 H new ATOM 0 HG2 GLN A 17 7.982 -8.292 -4.147 1.00 44.42 H new ATOM 0 HG3 GLN A 17 9.270 -9.463 -3.942 1.00 44.42 H new ATOM 0 HE21 GLN A 17 8.692 -11.802 -4.389 1.00 2.34 H new ATOM 0 HE22 GLN A 17 7.596 -12.108 -5.741 1.00 2.34 H new ATOM 268 N LEU A 18 6.317 -8.490 0.134 1.00 13.33 N ATOM 269 CA LEU A 18 6.003 -8.666 1.549 1.00 41.34 C ATOM 270 C LEU A 18 4.564 -8.255 1.843 1.00 62.43 C ATOM 271 O LEU A 18 4.107 -7.200 1.404 1.00 64.21 O ATOM 272 CB LEU A 18 6.965 -7.846 2.410 1.00 2.32 C ATOM 273 CG LEU A 18 8.306 -8.506 2.733 1.00 42.00 C ATOM 274 CD1 LEU A 18 8.157 -9.481 3.891 1.00 53.12 C ATOM 275 CD2 LEU A 18 8.861 -9.215 1.506 1.00 3.31 C ATOM 0 H LEU A 18 6.870 -7.659 -0.075 1.00 13.33 H new ATOM 0 HA LEU A 18 6.116 -9.722 1.792 1.00 41.34 H new ATOM 0 HB2 LEU A 18 7.161 -6.902 1.902 1.00 2.32 H new ATOM 0 HB3 LEU A 18 6.466 -7.605 3.349 1.00 2.32 H new ATOM 0 HG LEU A 18 9.010 -7.728 3.028 1.00 42.00 H new ATOM 0 HD11 LEU A 18 9.122 -9.941 4.106 1.00 53.12 H new ATOM 0 HD12 LEU A 18 7.805 -8.947 4.773 1.00 53.12 H new ATOM 0 HD13 LEU A 18 7.438 -10.255 3.624 1.00 53.12 H new ATOM 0 HD21 LEU A 18 9.816 -9.679 1.754 1.00 3.31 H new ATOM 0 HD22 LEU A 18 8.159 -9.982 1.180 1.00 3.31 H new ATOM 0 HD23 LEU A 18 9.007 -8.492 0.703 1.00 3.31 H new ATOM 287 N ALA A 19 3.855 -9.096 2.589 1.00 40.20 N ATOM 288 CA ALA A 19 2.470 -8.818 2.946 1.00 74.22 C ATOM 289 C ALA A 19 2.382 -8.081 4.278 1.00 45.42 C ATOM 290 O ALA A 19 1.465 -7.292 4.502 1.00 43.05 O ATOM 291 CB ALA A 19 1.670 -10.111 3.002 1.00 24.52 C ATOM 0 H ALA A 19 4.217 -9.975 2.958 1.00 40.20 H new ATOM 0 HA ALA A 19 2.045 -8.173 2.176 1.00 74.22 H new ATOM 0 HB1 ALA A 19 0.637 -9.888 3.270 1.00 24.52 H new ATOM 0 HB2 ALA A 19 1.695 -10.597 2.027 1.00 24.52 H new ATOM 0 HB3 ALA A 19 2.104 -10.775 3.750 1.00 24.52 H new ATOM 297 N ASN A 20 3.341 -8.344 5.159 1.00 44.34 N ATOM 298 CA ASN A 20 3.372 -7.706 6.470 1.00 63.35 C ATOM 299 C ASN A 20 4.131 -6.384 6.413 1.00 24.24 C ATOM 300 O ASN A 20 4.048 -5.570 7.333 1.00 74.24 O ATOM 301 CB ASN A 20 4.019 -8.636 7.498 1.00 60.43 C ATOM 302 CG ASN A 20 5.488 -8.880 7.212 1.00 31.54 C ATOM 303 OD1 ASN A 20 5.974 -8.604 6.115 1.00 14.11 O ATOM 304 ND2 ASN A 20 6.204 -9.400 8.203 1.00 20.31 N ATOM 0 H ASN A 20 4.108 -8.995 4.989 1.00 44.34 H new ATOM 0 HA ASN A 20 2.345 -7.502 6.772 1.00 63.35 H new ATOM 0 HB2 ASN A 20 3.912 -8.204 8.493 1.00 60.43 H new ATOM 0 HB3 ASN A 20 3.490 -9.589 7.506 1.00 60.43 H new ATOM 0 HD21 ASN A 20 7.198 -9.586 8.071 1.00 20.31 H new ATOM 0 HD22 ASN A 20 5.760 -9.613 9.096 1.00 20.31 H new ATOM 311 N GLN A 21 4.872 -6.179 5.330 1.00 40.00 N ATOM 312 CA GLN A 21 5.647 -4.957 5.155 1.00 41.42 C ATOM 313 C GLN A 21 4.765 -3.821 4.646 1.00 42.23 C ATOM 314 O GLN A 21 4.863 -2.687 5.114 1.00 12.21 O ATOM 315 CB GLN A 21 6.803 -5.195 4.182 1.00 2.11 C ATOM 316 CG GLN A 21 7.705 -3.984 4.001 1.00 61.44 C ATOM 317 CD GLN A 21 8.881 -3.985 4.957 1.00 51.32 C ATOM 318 OE1 GLN A 21 9.462 -5.032 5.246 1.00 53.41 O ATOM 319 NE2 GLN A 21 9.240 -2.806 5.454 1.00 23.34 N ATOM 0 H GLN A 21 4.952 -6.843 4.560 1.00 40.00 H new ATOM 0 HA GLN A 21 6.052 -4.672 6.126 1.00 41.42 H new ATOM 0 HB2 GLN A 21 7.401 -6.033 4.540 1.00 2.11 H new ATOM 0 HB3 GLN A 21 6.397 -5.484 3.212 1.00 2.11 H new ATOM 0 HG2 GLN A 21 8.075 -3.961 2.976 1.00 61.44 H new ATOM 0 HG3 GLN A 21 7.121 -3.075 4.150 1.00 61.44 H new ATOM 0 HE21 GLN A 21 8.730 -1.964 5.187 1.00 23.34 H new ATOM 0 HE22 GLN A 21 10.025 -2.743 6.102 1.00 23.34 H new ATOM 328 N CYS A 22 3.903 -4.134 3.684 1.00 44.41 N ATOM 329 CA CYS A 22 3.003 -3.140 3.110 1.00 61.43 C ATOM 330 C CYS A 22 2.066 -2.576 4.173 1.00 20.44 C ATOM 331 O CYS A 22 2.103 -1.386 4.479 1.00 34.05 O ATOM 332 CB CYS A 22 2.189 -3.757 1.971 1.00 21.23 C ATOM 333 SG CYS A 22 2.568 -3.070 0.328 1.00 61.15 S ATOM 0 H CYS A 22 3.809 -5.068 3.285 1.00 44.41 H new ATOM 0 HA CYS A 22 3.608 -2.324 2.715 1.00 61.43 H new ATOM 0 HB2 CYS A 22 2.367 -4.832 1.953 1.00 21.23 H new ATOM 0 HB3 CYS A 22 1.128 -3.613 2.177 1.00 21.23 H new ATOM 338 N ASN A 23 1.226 -3.442 4.732 1.00 4.32 N ATOM 339 CA ASN A 23 0.278 -3.031 5.761 1.00 33.12 C ATOM 340 C ASN A 23 0.995 -2.331 6.912 1.00 34.45 C ATOM 341 O ASN A 23 0.416 -1.484 7.594 1.00 43.44 O ATOM 342 CB ASN A 23 -0.493 -4.243 6.287 1.00 4.04 C ATOM 343 CG ASN A 23 0.127 -4.821 7.546 1.00 70.54 C ATOM 344 OD1 ASN A 23 1.310 -5.410 7.406 1.00 24.21 O flip ATOM 345 ND2 ASN A 23 -0.451 -4.739 8.629 1.00 55.52 N flip ATOM 0 H ASN A 23 1.183 -4.432 4.490 1.00 4.32 H new ATOM 0 HA ASN A 23 -0.425 -2.329 5.313 1.00 33.12 H new ATOM 0 HB2 ASN A 23 -1.523 -3.953 6.493 1.00 4.04 H new ATOM 0 HB3 ASN A 23 -0.526 -5.012 5.515 1.00 4.04 H new ATOM 0 HD21 ASN A 23 -1.359 -4.277 8.689 1.00 55.52 H new ATOM 0 HD22 ASN A 23 -0.023 -5.133 9.467 1.00 55.52 H new ATOM 352 N TYR A 24 2.256 -2.691 7.123 1.00 53.45 N ATOM 353 CA TYR A 24 3.051 -2.099 8.192 1.00 45.40 C ATOM 354 C TYR A 24 3.379 -0.641 7.884 1.00 12.04 C ATOM 355 O TYR A 24 3.191 0.240 8.724 1.00 21.40 O ATOM 356 CB TYR A 24 4.344 -2.891 8.393 1.00 32.52 C ATOM 357 CG TYR A 24 5.346 -2.199 9.289 1.00 14.21 C ATOM 358 CD1 TYR A 24 4.969 -1.696 10.528 1.00 21.22 C ATOM 359 CD2 TYR A 24 6.670 -2.048 8.895 1.00 72.13 C ATOM 360 CE1 TYR A 24 5.882 -1.062 11.348 1.00 14.24 C ATOM 361 CE2 TYR A 24 7.589 -1.416 9.710 1.00 64.41 C ATOM 362 CZ TYR A 24 7.191 -0.925 10.936 1.00 51.55 C ATOM 363 OH TYR A 24 8.103 -0.294 11.750 1.00 20.43 O ATOM 0 H TYR A 24 2.750 -3.390 6.568 1.00 53.45 H new ATOM 0 HA TYR A 24 2.463 -2.135 9.109 1.00 45.40 H new ATOM 0 HB2 TYR A 24 4.101 -3.865 8.818 1.00 32.52 H new ATOM 0 HB3 TYR A 24 4.803 -3.073 7.421 1.00 32.52 H new ATOM 0 HD1 TYR A 24 3.945 -1.802 10.855 1.00 21.22 H new ATOM 0 HD2 TYR A 24 6.986 -2.431 7.936 1.00 72.13 H new ATOM 0 HE1 TYR A 24 5.572 -0.675 12.308 1.00 14.24 H new ATOM 0 HE2 TYR A 24 8.614 -1.307 9.389 1.00 64.41 H new ATOM 0 HH TYR A 24 8.980 -0.282 11.312 1.00 20.43 H new ATOM 373 N ASP A 25 3.868 -0.394 6.674 1.00 31.22 N ATOM 374 CA ASP A 25 4.221 0.957 6.253 1.00 14.41 C ATOM 375 C ASP A 25 2.970 1.810 6.063 1.00 45.21 C ATOM 376 O ASP A 25 3.009 3.031 6.223 1.00 72.54 O ATOM 377 CB ASP A 25 5.028 0.915 4.955 1.00 10.31 C ATOM 378 CG ASP A 25 5.128 2.275 4.292 1.00 65.12 C ATOM 379 OD1 ASP A 25 6.041 3.046 4.654 1.00 10.04 O ATOM 380 OD2 ASP A 25 4.295 2.566 3.408 1.00 4.31 O ATOM 0 H ASP A 25 4.029 -1.112 5.967 1.00 31.22 H new ATOM 0 HA ASP A 25 4.831 1.408 7.035 1.00 14.41 H new ATOM 0 HB2 ASP A 25 6.030 0.542 5.165 1.00 10.31 H new ATOM 0 HB3 ASP A 25 4.564 0.211 4.265 1.00 10.31 H new ATOM 385 N CYS A 26 1.863 1.161 5.719 1.00 62.02 N ATOM 386 CA CYS A 26 0.602 1.859 5.505 1.00 62.34 C ATOM 387 C CYS A 26 -0.071 2.186 6.834 1.00 20.45 C ATOM 388 O CYS A 26 -0.456 3.328 7.084 1.00 12.31 O ATOM 389 CB CYS A 26 -0.334 1.011 4.642 1.00 73.12 C ATOM 390 SG CYS A 26 0.120 0.962 2.878 1.00 2.13 S ATOM 0 H CYS A 26 1.814 0.151 5.582 1.00 62.02 H new ATOM 0 HA CYS A 26 0.816 2.794 4.987 1.00 62.34 H new ATOM 0 HB2 CYS A 26 -0.347 -0.007 5.031 1.00 73.12 H new ATOM 0 HB3 CYS A 26 -1.348 1.400 4.734 1.00 73.12 H new ATOM 395 N LYS A 27 -0.210 1.176 7.685 1.00 35.55 N ATOM 396 CA LYS A 27 -0.835 1.354 8.990 1.00 13.13 C ATOM 397 C LYS A 27 0.050 2.193 9.907 1.00 71.11 C ATOM 398 O LYS A 27 -0.387 2.643 10.967 1.00 30.32 O ATOM 399 CB LYS A 27 -1.113 -0.006 9.636 1.00 2.41 C ATOM 400 CG LYS A 27 -2.206 -0.798 8.940 1.00 63.31 C ATOM 401 CD LYS A 27 -3.079 -1.539 9.939 1.00 61.32 C ATOM 402 CE LYS A 27 -2.262 -2.496 10.792 1.00 71.31 C ATOM 403 NZ LYS A 27 -2.025 -1.957 12.159 1.00 25.41 N ATOM 0 H LYS A 27 0.102 0.224 7.494 1.00 35.55 H new ATOM 0 HA LYS A 27 -1.779 1.879 8.844 1.00 13.13 H new ATOM 0 HB2 LYS A 27 -0.195 -0.593 9.636 1.00 2.41 H new ATOM 0 HB3 LYS A 27 -1.394 0.147 10.678 1.00 2.41 H new ATOM 0 HG2 LYS A 27 -2.823 -0.124 8.346 1.00 63.31 H new ATOM 0 HG3 LYS A 27 -1.756 -1.511 8.249 1.00 63.31 H new ATOM 0 HD2 LYS A 27 -3.588 -0.821 10.582 1.00 61.32 H new ATOM 0 HD3 LYS A 27 -3.852 -2.094 9.407 1.00 61.32 H new ATOM 0 HE2 LYS A 27 -2.781 -3.452 10.864 1.00 71.31 H new ATOM 0 HE3 LYS A 27 -1.305 -2.688 10.307 1.00 71.31 H new ATOM 0 HZ1 LYS A 27 -2.046 -2.736 12.848 1.00 25.41 H new ATOM 0 HZ2 LYS A 27 -1.096 -1.491 12.192 1.00 25.41 H new ATOM 0 HZ3 LYS A 27 -2.767 -1.267 12.394 1.00 25.41 H new ATOM 417 N LEU A 28 1.295 2.401 9.492 1.00 73.41 N ATOM 418 CA LEU A 28 2.241 3.188 10.276 1.00 53.23 C ATOM 419 C LEU A 28 1.985 4.681 10.098 1.00 23.40 C ATOM 420 O LEU A 28 1.656 5.383 11.054 1.00 65.13 O ATOM 421 CB LEU A 28 3.675 2.851 9.867 1.00 44.44 C ATOM 422 CG LEU A 28 4.764 3.775 10.415 1.00 34.40 C ATOM 423 CD1 LEU A 28 5.996 2.974 10.807 1.00 32.41 C ATOM 424 CD2 LEU A 28 5.123 4.842 9.392 1.00 2.14 C ATOM 0 H LEU A 28 1.673 2.036 8.618 1.00 73.41 H new ATOM 0 HA LEU A 28 2.102 2.938 11.328 1.00 53.23 H new ATOM 0 HB2 LEU A 28 3.894 1.833 10.190 1.00 44.44 H new ATOM 0 HB3 LEU A 28 3.733 2.860 8.779 1.00 44.44 H new ATOM 0 HG LEU A 28 4.379 4.270 11.306 1.00 34.40 H new ATOM 0 HD11 LEU A 28 6.760 3.648 11.195 1.00 32.41 H new ATOM 0 HD12 LEU A 28 5.729 2.248 11.575 1.00 32.41 H new ATOM 0 HD13 LEU A 28 6.383 2.451 9.933 1.00 32.41 H new ATOM 0 HD21 LEU A 28 5.899 5.490 9.799 1.00 2.14 H new ATOM 0 HD22 LEU A 28 5.488 4.366 8.482 1.00 2.14 H new ATOM 0 HD23 LEU A 28 4.239 5.436 9.160 1.00 2.14 H new ATOM 436 N ASP A 29 2.138 5.159 8.867 1.00 2.23 N ATOM 437 CA ASP A 29 1.921 6.569 8.563 1.00 30.10 C ATOM 438 C ASP A 29 0.496 6.806 8.070 1.00 22.24 C ATOM 439 O ASP A 29 -0.207 7.682 8.572 1.00 50.51 O ATOM 440 CB ASP A 29 2.924 7.045 7.510 1.00 13.42 C ATOM 441 CG ASP A 29 4.202 7.577 8.127 1.00 15.23 C ATOM 442 OD1 ASP A 29 4.111 8.398 9.064 1.00 40.22 O ATOM 443 OD2 ASP A 29 5.293 7.173 7.674 1.00 12.33 O ATOM 0 H ASP A 29 2.411 4.591 8.065 1.00 2.23 H new ATOM 0 HA ASP A 29 2.069 7.140 9.480 1.00 30.10 H new ATOM 0 HB2 ASP A 29 3.164 6.219 6.841 1.00 13.42 H new ATOM 0 HB3 ASP A 29 2.465 7.825 6.902 1.00 13.42 H new ATOM 448 N LYS A 30 0.078 6.018 7.086 1.00 40.02 N ATOM 449 CA LYS A 30 -1.262 6.140 6.524 1.00 14.10 C ATOM 450 C LYS A 30 -2.314 5.651 7.515 1.00 2.11 C ATOM 451 O LYS A 30 -3.512 5.848 7.312 1.00 64.23 O ATOM 452 CB LYS A 30 -1.365 5.346 5.220 1.00 12.42 C ATOM 453 CG LYS A 30 -1.273 6.209 3.974 1.00 42.45 C ATOM 454 CD LYS A 30 -2.637 6.731 3.553 1.00 65.10 C ATOM 455 CE LYS A 30 -2.966 8.047 4.240 1.00 3.42 C ATOM 456 NZ LYS A 30 -4.074 7.897 5.224 1.00 61.30 N ATOM 0 H LYS A 30 0.648 5.287 6.661 1.00 40.02 H new ATOM 0 HA LYS A 30 -1.447 7.194 6.315 1.00 14.10 H new ATOM 0 HB2 LYS A 30 -0.570 4.600 5.195 1.00 12.42 H new ATOM 0 HB3 LYS A 30 -2.311 4.805 5.208 1.00 12.42 H new ATOM 0 HG2 LYS A 30 -0.603 7.048 4.161 1.00 42.45 H new ATOM 0 HG3 LYS A 30 -0.838 5.629 3.160 1.00 42.45 H new ATOM 0 HD2 LYS A 30 -2.657 6.869 2.472 1.00 65.10 H new ATOM 0 HD3 LYS A 30 -3.401 5.992 3.795 1.00 65.10 H new ATOM 0 HE2 LYS A 30 -2.078 8.424 4.748 1.00 3.42 H new ATOM 0 HE3 LYS A 30 -3.244 8.788 3.491 1.00 3.42 H new ATOM 0 HZ1 LYS A 30 -4.234 8.804 5.707 1.00 61.30 H new ATOM 0 HZ2 LYS A 30 -4.942 7.611 4.728 1.00 61.30 H new ATOM 0 HZ3 LYS A 30 -3.820 7.171 5.925 1.00 61.30 H new ATOM 470 N HIS A 31 -1.858 5.013 8.589 1.00 43.51 N ATOM 471 CA HIS A 31 -2.759 4.498 9.612 1.00 32.45 C ATOM 472 C HIS A 31 -3.869 3.659 8.986 1.00 2.41 C ATOM 473 O HIS A 31 -4.965 3.553 9.535 1.00 71.10 O ATOM 474 CB HIS A 31 -3.366 5.649 10.414 1.00 22.44 C ATOM 475 CG HIS A 31 -2.391 6.316 11.336 1.00 32.10 C ATOM 476 ND1 HIS A 31 -1.996 5.767 12.538 1.00 1.13 N ATOM 477 CD2 HIS A 31 -1.729 7.491 11.225 1.00 65.42 C ATOM 478 CE1 HIS A 31 -1.135 6.578 13.128 1.00 60.52 C ATOM 479 NE2 HIS A 31 -0.955 7.631 12.351 1.00 21.01 N ATOM 0 H HIS A 31 -0.870 4.841 8.772 1.00 43.51 H new ATOM 0 HA HIS A 31 -2.181 3.863 10.283 1.00 32.45 H new ATOM 0 HB2 HIS A 31 -3.766 6.391 9.723 1.00 22.44 H new ATOM 0 HB3 HIS A 31 -4.206 5.271 10.998 1.00 22.44 H new ATOM 0 HD2 HIS A 31 -1.797 8.189 10.404 1.00 65.42 H new ATOM 0 HE1 HIS A 31 -0.660 6.409 14.083 1.00 60.52 H new ATOM 0 HE2 HIS A 31 -0.341 8.420 12.554 1.00 21.01 H new ATOM 487 N ALA A 32 -3.577 3.066 7.833 1.00 33.12 N ATOM 488 CA ALA A 32 -4.549 2.235 7.133 1.00 12.41 C ATOM 489 C ALA A 32 -4.962 1.038 7.982 1.00 53.40 C ATOM 490 O ALA A 32 -4.723 1.009 9.189 1.00 5.43 O ATOM 491 CB ALA A 32 -3.984 1.770 5.800 1.00 44.01 C ATOM 0 H ALA A 32 -2.675 3.146 7.364 1.00 33.12 H new ATOM 0 HA ALA A 32 -5.438 2.838 6.947 1.00 12.41 H new ATOM 0 HB1 ALA A 32 -4.721 1.151 5.289 1.00 44.01 H new ATOM 0 HB2 ALA A 32 -3.748 2.637 5.183 1.00 44.01 H new ATOM 0 HB3 ALA A 32 -3.078 1.189 5.972 1.00 44.01 H new ATOM 497 N ARG A 33 -5.583 0.052 7.343 1.00 35.32 N ATOM 498 CA ARG A 33 -6.031 -1.147 8.042 1.00 71.23 C ATOM 499 C ARG A 33 -5.654 -2.403 7.260 1.00 35.22 C ATOM 500 O ARG A 33 -5.249 -3.410 7.842 1.00 53.23 O ATOM 501 CB ARG A 33 -7.545 -1.102 8.258 1.00 21.42 C ATOM 502 CG ARG A 33 -8.013 -1.913 9.456 1.00 62.03 C ATOM 503 CD ARG A 33 -9.498 -2.224 9.371 1.00 74.30 C ATOM 504 NE ARG A 33 -9.947 -3.060 10.482 1.00 41.12 N ATOM 505 CZ ARG A 33 -10.236 -2.584 11.688 1.00 73.43 C ATOM 506 NH1 ARG A 33 -10.125 -1.287 11.937 1.00 42.11 N ATOM 507 NH2 ARG A 33 -10.639 -3.407 12.648 1.00 22.33 N ATOM 0 H ARG A 33 -5.787 0.059 6.344 1.00 35.32 H new ATOM 0 HA ARG A 33 -5.534 -1.180 9.012 1.00 71.23 H new ATOM 0 HB2 ARG A 33 -7.854 -0.065 8.389 1.00 21.42 H new ATOM 0 HB3 ARG A 33 -8.043 -1.473 7.362 1.00 21.42 H new ATOM 0 HG2 ARG A 33 -7.448 -2.843 9.510 1.00 62.03 H new ATOM 0 HG3 ARG A 33 -7.807 -1.361 10.373 1.00 62.03 H new ATOM 0 HD2 ARG A 33 -10.064 -1.292 9.367 1.00 74.30 H new ATOM 0 HD3 ARG A 33 -9.709 -2.729 8.429 1.00 74.30 H new ATOM 0 HE ARG A 33 -10.044 -4.063 10.323 1.00 41.12 H new ATOM 0 HH11 ARG A 33 -9.817 -0.651 11.201 1.00 42.11 H new ATOM 0 HH12 ARG A 33 -10.348 -0.925 12.864 1.00 42.11 H new ATOM 0 HH21 ARG A 33 -10.727 -4.406 12.460 1.00 22.33 H new ATOM 0 HH22 ARG A 33 -10.861 -3.041 13.574 1.00 22.33 H new ATOM 521 N SER A 34 -5.793 -2.336 5.940 1.00 74.34 N ATOM 522 CA SER A 34 -5.472 -3.468 5.079 1.00 34.33 C ATOM 523 C SER A 34 -4.471 -3.065 4.001 1.00 14.43 C ATOM 524 O SER A 34 -4.576 -3.489 2.851 1.00 63.22 O ATOM 525 CB SER A 34 -6.744 -4.019 4.430 1.00 11.34 C ATOM 526 OG SER A 34 -7.637 -4.526 5.407 1.00 11.42 O ATOM 0 H SER A 34 -6.126 -1.510 5.443 1.00 74.34 H new ATOM 0 HA SER A 34 -5.021 -4.245 5.696 1.00 34.33 H new ATOM 0 HB2 SER A 34 -7.235 -3.231 3.858 1.00 11.34 H new ATOM 0 HB3 SER A 34 -6.484 -4.809 3.726 1.00 11.34 H new ATOM 0 HG SER A 34 -8.442 -4.870 4.967 1.00 11.42 H new ATOM 532 N GLY A 35 -3.500 -2.241 4.383 1.00 50.23 N ATOM 533 CA GLY A 35 -2.494 -1.793 3.437 1.00 12.02 C ATOM 534 C GLY A 35 -1.884 -2.938 2.654 1.00 41.35 C ATOM 535 O GLY A 35 -1.394 -3.905 3.237 1.00 53.42 O ATOM 0 H GLY A 35 -3.392 -1.876 5.329 1.00 50.23 H new ATOM 0 HA2 GLY A 35 -2.943 -1.081 2.744 1.00 12.02 H new ATOM 0 HA3 GLY A 35 -1.706 -1.263 3.973 1.00 12.02 H new ATOM 539 N GLU A 36 -1.914 -2.829 1.329 1.00 25.53 N ATOM 540 CA GLU A 36 -1.362 -3.866 0.466 1.00 25.10 C ATOM 541 C GLU A 36 -1.025 -3.304 -0.913 1.00 5.33 C ATOM 542 O GLU A 36 -1.445 -2.202 -1.266 1.00 53.51 O ATOM 543 CB GLU A 36 -2.349 -5.027 0.327 1.00 14.51 C ATOM 544 CG GLU A 36 -1.680 -6.373 0.112 1.00 14.41 C ATOM 545 CD GLU A 36 -0.664 -6.699 1.188 1.00 3.04 C ATOM 546 OE1 GLU A 36 -0.879 -6.295 2.351 1.00 53.20 O ATOM 547 OE2 GLU A 36 0.348 -7.357 0.869 1.00 24.45 O ATOM 0 H GLU A 36 -2.314 -2.034 0.831 1.00 25.53 H new ATOM 0 HA GLU A 36 -0.444 -4.233 0.926 1.00 25.10 H new ATOM 0 HB2 GLU A 36 -2.966 -5.077 1.224 1.00 14.51 H new ATOM 0 HB3 GLU A 36 -3.018 -4.826 -0.510 1.00 14.51 H new ATOM 0 HG2 GLU A 36 -2.441 -7.153 0.088 1.00 14.41 H new ATOM 0 HG3 GLU A 36 -1.188 -6.378 -0.861 1.00 14.41 H new ATOM 554 N CYS A 37 -0.262 -4.069 -1.686 1.00 44.54 N ATOM 555 CA CYS A 37 0.135 -3.648 -3.025 1.00 35.04 C ATOM 556 C CYS A 37 -0.679 -4.381 -4.088 1.00 21.03 C ATOM 557 O CYS A 37 -1.159 -5.492 -3.862 1.00 2.34 O ATOM 558 CB CYS A 37 1.627 -3.904 -3.242 1.00 71.33 C ATOM 559 SG CYS A 37 2.059 -5.664 -3.433 1.00 10.51 S ATOM 0 H CYS A 37 0.094 -4.984 -1.409 1.00 44.54 H new ATOM 0 HA CYS A 37 -0.059 -2.579 -3.116 1.00 35.04 H new ATOM 0 HB2 CYS A 37 1.952 -3.363 -4.130 1.00 71.33 H new ATOM 0 HB3 CYS A 37 2.182 -3.494 -2.398 1.00 71.33 H new ATOM 564 N PHE A 38 -0.830 -3.751 -5.248 1.00 42.23 N ATOM 565 CA PHE A 38 -1.586 -4.342 -6.347 1.00 3.54 C ATOM 566 C PHE A 38 -1.345 -3.578 -7.645 1.00 71.14 C ATOM 567 O PHE A 38 -0.955 -2.411 -7.629 1.00 43.21 O ATOM 568 CB PHE A 38 -3.080 -4.353 -6.017 1.00 70.23 C ATOM 569 CG PHE A 38 -3.565 -5.667 -5.475 1.00 3.13 C ATOM 570 CD1 PHE A 38 -3.362 -6.841 -6.182 1.00 54.52 C ATOM 571 CD2 PHE A 38 -4.224 -5.728 -4.258 1.00 30.24 C ATOM 572 CE1 PHE A 38 -3.807 -8.051 -5.686 1.00 62.51 C ATOM 573 CE2 PHE A 38 -4.670 -6.936 -3.755 1.00 71.23 C ATOM 574 CZ PHE A 38 -4.462 -8.099 -4.471 1.00 21.01 C ATOM 0 H PHE A 38 -0.439 -2.831 -5.452 1.00 42.23 H new ATOM 0 HA PHE A 38 -1.243 -5.368 -6.482 1.00 3.54 H new ATOM 0 HB2 PHE A 38 -3.289 -3.569 -5.289 1.00 70.23 H new ATOM 0 HB3 PHE A 38 -3.644 -4.110 -6.917 1.00 70.23 H new ATOM 0 HD1 PHE A 38 -2.850 -6.810 -7.132 1.00 54.52 H new ATOM 0 HD2 PHE A 38 -4.391 -4.821 -3.696 1.00 30.24 H new ATOM 0 HE1 PHE A 38 -3.643 -8.959 -6.248 1.00 62.51 H new ATOM 0 HE2 PHE A 38 -5.180 -6.970 -2.804 1.00 71.23 H new ATOM 0 HZ PHE A 38 -4.811 -9.044 -4.081 1.00 21.01 H new ATOM 584 N TYR A 39 -1.581 -4.246 -8.770 1.00 4.54 N ATOM 585 CA TYR A 39 -1.388 -3.632 -10.077 1.00 43.32 C ATOM 586 C TYR A 39 -2.387 -2.501 -10.303 1.00 33.24 C ATOM 587 O TYR A 39 -3.576 -2.644 -10.019 1.00 74.20 O ATOM 588 CB TYR A 39 -1.529 -4.681 -11.182 1.00 71.23 C ATOM 589 CG TYR A 39 -2.878 -5.365 -11.198 1.00 44.00 C ATOM 590 CD1 TYR A 39 -3.945 -4.824 -11.903 1.00 53.44 C ATOM 591 CD2 TYR A 39 -3.084 -6.552 -10.508 1.00 33.23 C ATOM 592 CE1 TYR A 39 -5.179 -5.445 -11.920 1.00 55.22 C ATOM 593 CE2 TYR A 39 -4.315 -7.181 -10.519 1.00 63.22 C ATOM 594 CZ TYR A 39 -5.359 -6.623 -11.227 1.00 12.15 C ATOM 595 OH TYR A 39 -6.586 -7.246 -11.242 1.00 42.32 O ATOM 0 H TYR A 39 -1.906 -5.212 -8.802 1.00 4.54 H new ATOM 0 HA TYR A 39 -0.382 -3.214 -10.108 1.00 43.32 H new ATOM 0 HB2 TYR A 39 -1.361 -4.204 -12.148 1.00 71.23 H new ATOM 0 HB3 TYR A 39 -0.751 -5.434 -11.058 1.00 71.23 H new ATOM 0 HD1 TYR A 39 -3.808 -3.902 -12.448 1.00 53.44 H new ATOM 0 HD2 TYR A 39 -2.268 -6.992 -9.953 1.00 33.23 H new ATOM 0 HE1 TYR A 39 -5.998 -5.010 -12.473 1.00 55.22 H new ATOM 0 HE2 TYR A 39 -4.458 -8.104 -9.976 1.00 63.22 H new ATOM 0 HH TYR A 39 -6.544 -8.065 -10.705 1.00 42.32 H new ATOM 605 N ASP A 40 -1.894 -1.379 -10.815 1.00 34.15 N ATOM 606 CA ASP A 40 -2.743 -0.223 -11.080 1.00 10.20 C ATOM 607 C ASP A 40 -3.186 -0.198 -12.540 1.00 23.20 C ATOM 608 O ASP A 40 -2.886 -1.114 -13.304 1.00 40.33 O ATOM 609 CB ASP A 40 -2.002 1.070 -10.736 1.00 72.44 C ATOM 610 CG ASP A 40 -0.612 1.118 -11.337 1.00 21.11 C ATOM 611 OD1 ASP A 40 -0.492 0.956 -12.569 1.00 74.40 O ATOM 612 OD2 ASP A 40 0.358 1.316 -10.575 1.00 32.25 O ATOM 0 H ASP A 40 -0.912 -1.245 -11.055 1.00 34.15 H new ATOM 0 HA ASP A 40 -3.630 -0.302 -10.451 1.00 10.20 H new ATOM 0 HB2 ASP A 40 -2.579 1.922 -11.094 1.00 72.44 H new ATOM 0 HB3 ASP A 40 -1.930 1.167 -9.653 1.00 72.44 H new ATOM 617 N GLU A 41 -3.902 0.857 -12.918 1.00 41.02 N ATOM 618 CA GLU A 41 -4.387 0.999 -14.286 1.00 0.01 C ATOM 619 C GLU A 41 -3.224 1.040 -15.273 1.00 75.34 C ATOM 620 O GLU A 41 -3.388 0.735 -16.455 1.00 54.21 O ATOM 621 CB GLU A 41 -5.230 2.268 -14.421 1.00 53.44 C ATOM 622 CG GLU A 41 -4.410 3.548 -14.420 1.00 30.13 C ATOM 623 CD GLU A 41 -5.271 4.792 -14.317 1.00 23.13 C ATOM 624 OE1 GLU A 41 -6.198 4.804 -13.482 1.00 20.44 O ATOM 625 OE2 GLU A 41 -5.016 5.753 -15.073 1.00 11.14 O ATOM 0 H GLU A 41 -4.159 1.624 -12.297 1.00 41.02 H new ATOM 0 HA GLU A 41 -5.007 0.133 -14.518 1.00 0.01 H new ATOM 0 HB2 GLU A 41 -5.804 2.215 -15.346 1.00 53.44 H new ATOM 0 HB3 GLU A 41 -5.948 2.306 -13.602 1.00 53.44 H new ATOM 0 HG2 GLU A 41 -3.709 3.526 -13.585 1.00 30.13 H new ATOM 0 HG3 GLU A 41 -3.817 3.596 -15.333 1.00 30.13 H new ATOM 632 N LYS A 42 -2.050 1.418 -14.781 1.00 0.40 N ATOM 633 CA LYS A 42 -0.859 1.498 -15.618 1.00 43.40 C ATOM 634 C LYS A 42 -0.045 0.212 -15.531 1.00 4.20 C ATOM 635 O LYS A 42 1.155 0.205 -15.808 1.00 51.32 O ATOM 636 CB LYS A 42 0.004 2.691 -15.200 1.00 2.34 C ATOM 637 CG LYS A 42 -0.563 4.033 -15.627 1.00 74.33 C ATOM 638 CD LYS A 42 0.537 5.049 -15.880 1.00 51.41 C ATOM 639 CE LYS A 42 1.226 5.458 -14.587 1.00 24.31 C ATOM 640 NZ LYS A 42 2.193 6.570 -14.801 1.00 11.21 N ATOM 0 H LYS A 42 -1.897 1.674 -13.806 1.00 0.40 H new ATOM 0 HA LYS A 42 -1.180 1.634 -16.651 1.00 43.40 H new ATOM 0 HB2 LYS A 42 0.119 2.683 -14.116 1.00 2.34 H new ATOM 0 HB3 LYS A 42 1.000 2.575 -15.627 1.00 2.34 H new ATOM 0 HG2 LYS A 42 -1.157 3.906 -16.532 1.00 74.33 H new ATOM 0 HG3 LYS A 42 -1.234 4.408 -14.854 1.00 74.33 H new ATOM 0 HD2 LYS A 42 1.271 4.629 -16.567 1.00 51.41 H new ATOM 0 HD3 LYS A 42 0.116 5.930 -16.364 1.00 51.41 H new ATOM 0 HE2 LYS A 42 0.476 5.764 -13.857 1.00 24.31 H new ATOM 0 HE3 LYS A 42 1.748 4.599 -14.166 1.00 24.31 H new ATOM 0 HZ1 LYS A 42 2.641 6.819 -13.896 1.00 11.21 H new ATOM 0 HZ2 LYS A 42 2.923 6.270 -15.478 1.00 11.21 H new ATOM 0 HZ3 LYS A 42 1.691 7.399 -15.178 1.00 11.21 H new ATOM 654 N ARG A 43 -0.703 -0.876 -15.144 1.00 12.41 N ATOM 655 CA ARG A 43 -0.040 -2.168 -15.021 1.00 14.05 C ATOM 656 C ARG A 43 1.213 -2.055 -14.157 1.00 22.13 C ATOM 657 O ARG A 43 2.173 -2.803 -14.338 1.00 51.04 O ATOM 658 CB ARG A 43 0.328 -2.710 -16.402 1.00 75.15 C ATOM 659 CG ARG A 43 -0.818 -3.425 -17.101 1.00 20.23 C ATOM 660 CD ARG A 43 -1.016 -4.829 -16.550 1.00 32.34 C ATOM 661 NE ARG A 43 0.156 -5.672 -16.766 1.00 71.44 N ATOM 662 CZ ARG A 43 0.398 -6.784 -16.080 1.00 23.54 C ATOM 663 NH1 ARG A 43 -0.446 -7.184 -15.139 1.00 15.51 N ATOM 664 NH2 ARG A 43 1.486 -7.498 -16.335 1.00 24.33 N ATOM 0 H ARG A 43 -1.696 -0.888 -14.910 1.00 12.41 H new ATOM 0 HA ARG A 43 -0.732 -2.859 -14.540 1.00 14.05 H new ATOM 0 HB2 ARG A 43 0.666 -1.885 -17.029 1.00 75.15 H new ATOM 0 HB3 ARG A 43 1.167 -3.398 -16.301 1.00 75.15 H new ATOM 0 HG2 ARG A 43 -1.736 -2.851 -16.977 1.00 20.23 H new ATOM 0 HG3 ARG A 43 -0.617 -3.478 -18.171 1.00 20.23 H new ATOM 0 HD2 ARG A 43 -1.230 -4.773 -15.483 1.00 32.34 H new ATOM 0 HD3 ARG A 43 -1.884 -5.286 -17.026 1.00 32.34 H new ATOM 0 HE ARG A 43 0.826 -5.392 -17.483 1.00 71.44 H new ATOM 0 HH11 ARG A 43 -1.284 -6.638 -14.940 1.00 15.51 H new ATOM 0 HH12 ARG A 43 -0.257 -8.038 -14.614 1.00 15.51 H new ATOM 0 HH21 ARG A 43 2.138 -7.194 -17.058 1.00 24.33 H new ATOM 0 HH22 ARG A 43 1.671 -8.351 -15.808 1.00 24.33 H new ATOM 678 N ASN A 44 1.195 -1.115 -13.217 1.00 41.25 N ATOM 679 CA ASN A 44 2.330 -0.903 -12.327 1.00 45.02 C ATOM 680 C ASN A 44 2.030 -1.433 -10.928 1.00 55.43 C ATOM 681 O ASN A 44 0.945 -1.209 -10.387 1.00 63.45 O ATOM 682 CB ASN A 44 2.681 0.585 -12.257 1.00 75.11 C ATOM 683 CG ASN A 44 3.815 0.956 -13.192 1.00 72.33 C ATOM 684 OD1 ASN A 44 4.677 0.132 -13.499 1.00 30.13 O ATOM 685 ND2 ASN A 44 3.820 2.202 -13.651 1.00 54.32 N ATOM 0 H ASN A 44 0.407 -0.489 -13.052 1.00 41.25 H new ATOM 0 HA ASN A 44 3.182 -1.451 -12.729 1.00 45.02 H new ATOM 0 HB2 ASN A 44 1.800 1.176 -12.507 1.00 75.11 H new ATOM 0 HB3 ASN A 44 2.958 0.843 -11.235 1.00 75.11 H new ATOM 0 HD21 ASN A 44 4.558 2.509 -14.284 1.00 54.32 H new ATOM 0 HD22 ASN A 44 3.086 2.852 -13.370 1.00 54.32 H new ATOM 692 N LEU A 45 2.996 -2.134 -10.346 1.00 41.51 N ATOM 693 CA LEU A 45 2.836 -2.694 -9.009 1.00 61.24 C ATOM 694 C LEU A 45 3.297 -1.704 -7.945 1.00 22.14 C ATOM 695 O LEU A 45 4.479 -1.370 -7.865 1.00 32.20 O ATOM 696 CB LEU A 45 3.625 -3.999 -8.885 1.00 24.05 C ATOM 697 CG LEU A 45 3.579 -4.930 -10.096 1.00 5.13 C ATOM 698 CD1 LEU A 45 4.575 -6.069 -9.933 1.00 51.53 C ATOM 699 CD2 LEU A 45 2.173 -5.475 -10.297 1.00 31.25 C ATOM 0 H LEU A 45 3.899 -2.328 -10.779 1.00 41.51 H new ATOM 0 HA LEU A 45 1.777 -2.900 -8.852 1.00 61.24 H new ATOM 0 HB2 LEU A 45 4.667 -3.752 -8.682 1.00 24.05 H new ATOM 0 HB3 LEU A 45 3.252 -4.545 -8.018 1.00 24.05 H new ATOM 0 HG LEU A 45 3.855 -4.356 -10.981 1.00 5.13 H new ATOM 0 HD11 LEU A 45 4.528 -6.721 -10.805 1.00 51.53 H new ATOM 0 HD12 LEU A 45 5.582 -5.661 -9.839 1.00 51.53 H new ATOM 0 HD13 LEU A 45 4.330 -6.641 -9.038 1.00 51.53 H new ATOM 0 HD21 LEU A 45 2.159 -6.136 -11.164 1.00 31.25 H new ATOM 0 HD22 LEU A 45 1.869 -6.032 -9.411 1.00 31.25 H new ATOM 0 HD23 LEU A 45 1.482 -4.648 -10.461 1.00 31.25 H new ATOM 711 N GLN A 46 2.356 -1.241 -7.128 1.00 42.23 N ATOM 712 CA GLN A 46 2.667 -0.290 -6.067 1.00 12.31 C ATOM 713 C GLN A 46 1.944 -0.660 -4.776 1.00 22.34 C ATOM 714 O GLN A 46 0.988 -1.436 -4.788 1.00 31.14 O ATOM 715 CB GLN A 46 2.280 1.127 -6.494 1.00 31.45 C ATOM 716 CG GLN A 46 2.704 1.472 -7.912 1.00 74.14 C ATOM 717 CD GLN A 46 3.024 2.944 -8.084 1.00 61.20 C ATOM 718 OE1 GLN A 46 4.181 3.321 -8.268 1.00 10.53 O ATOM 719 NE2 GLN A 46 1.997 3.783 -8.026 1.00 10.53 N ATOM 0 H GLN A 46 1.373 -1.509 -7.180 1.00 42.23 H new ATOM 0 HA GLN A 46 3.741 -0.326 -5.884 1.00 12.31 H new ATOM 0 HB2 GLN A 46 1.199 1.241 -6.409 1.00 31.45 H new ATOM 0 HB3 GLN A 46 2.731 1.841 -5.805 1.00 31.45 H new ATOM 0 HG2 GLN A 46 3.579 0.880 -8.179 1.00 74.14 H new ATOM 0 HG3 GLN A 46 1.908 1.194 -8.603 1.00 74.14 H new ATOM 0 HE21 GLN A 46 1.054 3.425 -7.872 1.00 10.53 H new ATOM 0 HE22 GLN A 46 2.151 4.785 -8.136 1.00 10.53 H new ATOM 728 N CYS A 47 2.407 -0.100 -3.663 1.00 73.22 N ATOM 729 CA CYS A 47 1.806 -0.371 -2.363 1.00 61.32 C ATOM 730 C CYS A 47 0.756 0.681 -2.019 1.00 61.21 C ATOM 731 O CYS A 47 1.085 1.839 -1.762 1.00 33.12 O ATOM 732 CB CYS A 47 2.884 -0.407 -1.277 1.00 33.03 C ATOM 733 SG CYS A 47 2.319 -1.105 0.308 1.00 51.13 S ATOM 0 H CYS A 47 3.197 0.545 -3.636 1.00 73.22 H new ATOM 0 HA CYS A 47 1.317 -1.344 -2.412 1.00 61.32 H new ATOM 0 HB2 CYS A 47 3.730 -0.992 -1.639 1.00 33.03 H new ATOM 0 HB3 CYS A 47 3.247 0.607 -1.107 1.00 33.03 H new ATOM 738 N ILE A 48 -0.507 0.269 -2.017 1.00 10.22 N ATOM 739 CA ILE A 48 -1.605 1.176 -1.703 1.00 63.24 C ATOM 740 C ILE A 48 -2.121 0.944 -0.288 1.00 34.22 C ATOM 741 O ILE A 48 -2.168 -0.190 0.191 1.00 40.00 O ATOM 742 CB ILE A 48 -2.771 1.013 -2.696 1.00 4.10 C ATOM 743 CG1 ILE A 48 -2.263 1.123 -4.135 1.00 24.10 C ATOM 744 CG2 ILE A 48 -3.845 2.055 -2.427 1.00 32.42 C ATOM 745 CD1 ILE A 48 -2.048 -0.216 -4.805 1.00 74.52 C ATOM 0 H ILE A 48 -0.796 -0.686 -2.229 1.00 10.22 H new ATOM 0 HA ILE A 48 -1.210 2.189 -1.782 1.00 63.24 H new ATOM 0 HB ILE A 48 -3.209 0.024 -2.560 1.00 4.10 H new ATOM 0 HG12 ILE A 48 -2.977 1.702 -4.720 1.00 24.10 H new ATOM 0 HG13 ILE A 48 -1.324 1.677 -4.139 1.00 24.10 H new ATOM 0 HG21 ILE A 48 -4.662 1.927 -3.137 1.00 32.42 H new ATOM 0 HG22 ILE A 48 -4.224 1.934 -1.412 1.00 32.42 H new ATOM 0 HG23 ILE A 48 -3.420 3.053 -2.539 1.00 32.42 H new ATOM 0 HD11 ILE A 48 -1.688 -0.060 -5.822 1.00 74.52 H new ATOM 0 HD12 ILE A 48 -1.311 -0.790 -4.243 1.00 74.52 H new ATOM 0 HD13 ILE A 48 -2.990 -0.764 -4.834 1.00 74.52 H new ATOM 757 N CYS A 49 -2.512 2.025 0.378 1.00 0.31 N ATOM 758 CA CYS A 49 -3.028 1.941 1.739 1.00 11.44 C ATOM 759 C CYS A 49 -4.528 2.223 1.772 1.00 65.35 C ATOM 760 O CYS A 49 -5.026 3.072 1.032 1.00 34.32 O ATOM 761 CB CYS A 49 -2.294 2.930 2.647 1.00 4.20 C ATOM 762 SG CYS A 49 -0.486 2.949 2.418 1.00 52.43 S ATOM 0 H CYS A 49 -2.481 2.971 -0.003 1.00 0.31 H new ATOM 0 HA CYS A 49 -2.858 0.927 2.102 1.00 11.44 H new ATOM 0 HB2 CYS A 49 -2.683 3.932 2.465 1.00 4.20 H new ATOM 0 HB3 CYS A 49 -2.515 2.686 3.686 1.00 4.20 H new ATOM 767 N ASP A 50 -5.239 1.506 2.633 1.00 74.41 N ATOM 768 CA ASP A 50 -6.682 1.677 2.762 1.00 14.45 C ATOM 769 C ASP A 50 -7.062 2.005 4.203 1.00 13.43 C ATOM 770 O ASP A 50 -6.872 1.192 5.107 1.00 61.50 O ATOM 771 CB ASP A 50 -7.411 0.414 2.304 1.00 33.22 C ATOM 772 CG ASP A 50 -7.411 0.259 0.796 1.00 44.41 C ATOM 773 OD1 ASP A 50 -6.599 0.937 0.131 1.00 53.33 O ATOM 774 OD2 ASP A 50 -8.221 -0.539 0.281 1.00 51.44 O ATOM 0 H ASP A 50 -4.841 0.800 3.253 1.00 74.41 H new ATOM 0 HA ASP A 50 -6.983 2.510 2.126 1.00 14.45 H new ATOM 0 HB2 ASP A 50 -6.939 -0.458 2.756 1.00 33.22 H new ATOM 0 HB3 ASP A 50 -8.440 0.441 2.663 1.00 33.22 H new ATOM 779 N TYR A 51 -7.601 3.202 4.410 1.00 71.13 N ATOM 780 CA TYR A 51 -8.005 3.639 5.740 1.00 21.30 C ATOM 781 C TYR A 51 -9.502 3.926 5.788 1.00 30.44 C ATOM 782 O TYR A 51 -9.988 4.863 5.155 1.00 53.13 O ATOM 783 CB TYR A 51 -7.222 4.888 6.150 1.00 62.10 C ATOM 784 CG TYR A 51 -7.526 5.360 7.554 1.00 60.03 C ATOM 785 CD1 TYR A 51 -7.557 4.466 8.617 1.00 71.13 C ATOM 786 CD2 TYR A 51 -7.783 6.700 7.816 1.00 12.44 C ATOM 787 CE1 TYR A 51 -7.835 4.893 9.901 1.00 14.52 C ATOM 788 CE2 TYR A 51 -8.061 7.136 9.098 1.00 41.22 C ATOM 789 CZ TYR A 51 -8.087 6.229 10.136 1.00 3.01 C ATOM 790 OH TYR A 51 -8.364 6.659 11.414 1.00 75.13 O ATOM 0 H TYR A 51 -7.768 3.887 3.673 1.00 71.13 H new ATOM 0 HA TYR A 51 -7.785 2.834 6.441 1.00 21.30 H new ATOM 0 HB2 TYR A 51 -6.155 4.681 6.069 1.00 62.10 H new ATOM 0 HB3 TYR A 51 -7.445 5.692 5.449 1.00 62.10 H new ATOM 0 HD1 TYR A 51 -7.360 3.420 8.436 1.00 71.13 H new ATOM 0 HD2 TYR A 51 -7.765 7.413 7.005 1.00 12.44 H new ATOM 0 HE1 TYR A 51 -7.855 4.185 10.716 1.00 14.52 H new ATOM 0 HE2 TYR A 51 -8.257 8.181 9.285 1.00 41.22 H new ATOM 0 HH TYR A 51 -8.517 7.627 11.408 1.00 75.13 H new ATOM 800 N CYS A 52 -10.230 3.112 6.546 1.00 73.52 N ATOM 801 CA CYS A 52 -11.673 3.276 6.678 1.00 24.25 C ATOM 802 C CYS A 52 -12.068 3.445 8.143 1.00 45.13 C ATOM 803 O CYS A 52 -11.634 2.683 9.006 1.00 72.24 O ATOM 804 CB CYS A 52 -12.401 2.071 6.079 1.00 52.12 C ATOM 805 SG CYS A 52 -14.002 2.478 5.312 1.00 75.53 S ATOM 0 H CYS A 52 -9.844 2.332 7.078 1.00 73.52 H new ATOM 0 HA CYS A 52 -11.963 4.175 6.134 1.00 24.25 H new ATOM 0 HB2 CYS A 52 -11.759 1.607 5.330 1.00 52.12 H new ATOM 0 HB3 CYS A 52 -12.563 1.331 6.863 1.00 52.12 H new ATOM 0 HG CYS A 52 -14.541 1.397 4.832 1.00 75.53 H new