USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=10 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 Set 1.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 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 : amide:sc= 0 X(o=0,f=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.015 X(o=-0.015,f=-0.013) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 21 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.59) USER MOD Single : A 23 ASN : amide:sc= -2.44 K(o=-2.4,f=-5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.479) USER MOD Single : A 31 HIS : no HD1:sc= -0.184 X(o=-0.18,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+ -154:sc=-0.00215 (180deg=-0.789) USER MOD Single : A 44 ASN : amide:sc= -0.0242 K(o=-0.024,f=-0.97) USER MOD Single : A 46 GLN : amide:sc= -1.76 K(o=-1.8,f=-5.4!) 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 -11.053 5.578 2.601 1.00 13.12 N ATOM 24 CA LYS A 4 -10.202 6.216 1.604 1.00 25.14 C ATOM 25 C LYS A 4 -9.006 5.331 1.264 1.00 54.53 C ATOM 26 O LYS A 4 -8.628 4.457 2.043 1.00 64.22 O ATOM 27 CB LYS A 4 -9.715 7.575 2.113 1.00 32.34 C ATOM 28 CG LYS A 4 -9.318 7.568 3.580 1.00 52.45 C ATOM 29 CD LYS A 4 -8.887 8.949 4.047 1.00 73.35 C ATOM 30 CE LYS A 4 -7.454 9.253 3.639 1.00 23.41 C ATOM 31 NZ LYS A 4 -6.872 10.363 4.443 1.00 30.33 N ATOM 0 HA LYS A 4 -10.792 6.364 0.700 1.00 25.14 H new ATOM 0 HB2 LYS A 4 -8.861 7.893 1.515 1.00 32.34 H new ATOM 0 HB3 LYS A 4 -10.502 8.314 1.962 1.00 32.34 H new ATOM 0 HG2 LYS A 4 -10.158 7.224 4.184 1.00 52.45 H new ATOM 0 HG3 LYS A 4 -8.504 6.860 3.734 1.00 52.45 H new ATOM 0 HD2 LYS A 4 -9.554 9.701 3.626 1.00 73.35 H new ATOM 0 HD3 LYS A 4 -8.979 9.013 5.131 1.00 73.35 H new ATOM 0 HE2 LYS A 4 -6.844 8.358 3.761 1.00 23.41 H new ATOM 0 HE3 LYS A 4 -7.426 9.517 2.582 1.00 23.41 H new ATOM 0 HZ1 LYS A 4 -5.895 10.540 4.135 1.00 30.33 H new ATOM 0 HZ2 LYS A 4 -7.439 11.224 4.307 1.00 30.33 H new ATOM 0 HZ3 LYS A 4 -6.875 10.101 5.450 1.00 30.33 H new ATOM 45 N ARG A 5 -8.416 5.566 0.096 1.00 11.14 N ATOM 46 CA ARG A 5 -7.264 4.791 -0.347 1.00 23.45 C ATOM 47 C ARG A 5 -6.309 5.655 -1.164 1.00 65.14 C ATOM 48 O ARG A 5 -6.733 6.562 -1.881 1.00 32.31 O ATOM 49 CB ARG A 5 -7.719 3.589 -1.177 1.00 12.22 C ATOM 50 CG ARG A 5 -8.718 3.945 -2.266 1.00 20.01 C ATOM 51 CD ARG A 5 -8.566 3.040 -3.478 1.00 73.32 C ATOM 52 NE ARG A 5 -9.812 2.920 -4.231 1.00 60.40 N ATOM 53 CZ ARG A 5 -10.062 1.933 -5.085 1.00 54.50 C ATOM 54 NH1 ARG A 5 -9.158 0.987 -5.293 1.00 70.42 N ATOM 55 NH2 ARG A 5 -11.220 1.893 -5.733 1.00 21.14 N ATOM 0 H ARG A 5 -8.717 6.287 -0.560 1.00 11.14 H new ATOM 0 HA ARG A 5 -6.737 4.434 0.538 1.00 23.45 H new ATOM 0 HB2 ARG A 5 -6.846 3.123 -1.634 1.00 12.22 H new ATOM 0 HB3 ARG A 5 -8.166 2.848 -0.514 1.00 12.22 H new ATOM 0 HG2 ARG A 5 -9.731 3.862 -1.873 1.00 20.01 H new ATOM 0 HG3 ARG A 5 -8.577 4.983 -2.566 1.00 20.01 H new ATOM 0 HD2 ARG A 5 -7.786 3.434 -4.129 1.00 73.32 H new ATOM 0 HD3 ARG A 5 -8.242 2.051 -3.154 1.00 73.32 H new ATOM 0 HE ARG A 5 -10.529 3.632 -4.094 1.00 60.40 H new ATOM 0 HH11 ARG A 5 -8.267 1.015 -4.797 1.00 70.42 H new ATOM 0 HH12 ARG A 5 -9.353 0.231 -5.949 1.00 70.42 H new ATOM 0 HH21 ARG A 5 -11.918 2.620 -5.575 1.00 21.14 H new ATOM 0 HH22 ARG A 5 -11.412 1.135 -6.388 1.00 21.14 H new ATOM 69 N LYS A 6 -5.016 5.368 -1.052 1.00 50.21 N ATOM 70 CA LYS A 6 -3.999 6.118 -1.781 1.00 34.42 C ATOM 71 C LYS A 6 -2.793 5.238 -2.091 1.00 62.41 C ATOM 72 O LYS A 6 -2.339 4.468 -1.244 1.00 4.30 O ATOM 73 CB LYS A 6 -3.559 7.339 -0.971 1.00 45.01 C ATOM 74 CG LYS A 6 -2.350 8.051 -1.554 1.00 23.24 C ATOM 75 CD LYS A 6 -2.233 9.472 -1.029 1.00 11.11 C ATOM 76 CE LYS A 6 -3.135 10.426 -1.797 1.00 71.34 C ATOM 77 NZ LYS A 6 -3.502 11.618 -0.985 1.00 10.34 N ATOM 0 H LYS A 6 -4.647 4.621 -0.463 1.00 50.21 H new ATOM 0 HA LYS A 6 -4.434 6.452 -2.723 1.00 34.42 H new ATOM 0 HB2 LYS A 6 -4.390 8.042 -0.909 1.00 45.01 H new ATOM 0 HB3 LYS A 6 -3.330 7.026 0.048 1.00 45.01 H new ATOM 0 HG2 LYS A 6 -1.445 7.495 -1.307 1.00 23.24 H new ATOM 0 HG3 LYS A 6 -2.426 8.069 -2.641 1.00 23.24 H new ATOM 0 HD2 LYS A 6 -2.496 9.493 0.029 1.00 11.11 H new ATOM 0 HD3 LYS A 6 -1.198 9.806 -1.107 1.00 11.11 H new ATOM 0 HE2 LYS A 6 -2.630 10.749 -2.708 1.00 71.34 H new ATOM 0 HE3 LYS A 6 -4.041 9.902 -2.103 1.00 71.34 H new ATOM 0 HZ1 LYS A 6 -4.117 12.243 -1.544 1.00 10.34 H new ATOM 0 HZ2 LYS A 6 -4.006 11.313 -0.128 1.00 10.34 H new ATOM 0 HZ3 LYS A 6 -2.640 12.133 -0.714 1.00 10.34 H new ATOM 91 N VAL A 7 -2.277 5.357 -3.310 1.00 63.03 N ATOM 92 CA VAL A 7 -1.121 4.574 -3.731 1.00 41.22 C ATOM 93 C VAL A 7 0.157 5.404 -3.670 1.00 55.12 C ATOM 94 O VAL A 7 0.161 6.583 -4.024 1.00 53.41 O ATOM 95 CB VAL A 7 -1.301 4.033 -5.162 1.00 25.00 C ATOM 96 CG1 VAL A 7 -1.603 5.168 -6.128 1.00 71.04 C ATOM 97 CG2 VAL A 7 -0.063 3.265 -5.600 1.00 23.42 C ATOM 0 H VAL A 7 -2.641 5.988 -4.024 1.00 63.03 H new ATOM 0 HA VAL A 7 -1.039 3.735 -3.041 1.00 41.22 H new ATOM 0 HB VAL A 7 -2.148 3.347 -5.169 1.00 25.00 H new ATOM 0 HG11 VAL A 7 -1.727 4.767 -7.134 1.00 71.04 H new ATOM 0 HG12 VAL A 7 -2.520 5.671 -5.823 1.00 71.04 H new ATOM 0 HG13 VAL A 7 -0.778 5.881 -6.121 1.00 71.04 H new ATOM 0 HG21 VAL A 7 -0.207 2.890 -6.613 1.00 23.42 H new ATOM 0 HG22 VAL A 7 0.803 3.927 -5.578 1.00 23.42 H new ATOM 0 HG23 VAL A 7 0.104 2.427 -4.923 1.00 23.42 H new ATOM 107 N TYR A 8 1.239 4.780 -3.220 1.00 4.55 N ATOM 108 CA TYR A 8 2.524 5.462 -3.110 1.00 72.21 C ATOM 109 C TYR A 8 3.562 4.816 -4.023 1.00 3.55 C ATOM 110 O TYR A 8 4.253 3.878 -3.627 1.00 43.13 O ATOM 111 CB TYR A 8 3.016 5.438 -1.662 1.00 33.00 C ATOM 112 CG TYR A 8 3.524 6.775 -1.173 1.00 42.41 C ATOM 113 CD1 TYR A 8 4.356 7.557 -1.966 1.00 31.35 C ATOM 114 CD2 TYR A 8 3.172 7.258 0.081 1.00 12.14 C ATOM 115 CE1 TYR A 8 4.823 8.779 -1.522 1.00 64.34 C ATOM 116 CE2 TYR A 8 3.633 8.480 0.532 1.00 23.32 C ATOM 117 CZ TYR A 8 4.459 9.236 -0.273 1.00 62.01 C ATOM 118 OH TYR A 8 4.922 10.453 0.171 1.00 15.53 O ATOM 0 H TYR A 8 1.253 3.804 -2.925 1.00 4.55 H new ATOM 0 HA TYR A 8 2.386 6.497 -3.422 1.00 72.21 H new ATOM 0 HB2 TYR A 8 2.202 5.110 -1.016 1.00 33.00 H new ATOM 0 HB3 TYR A 8 3.813 4.700 -1.570 1.00 33.00 H new ATOM 0 HD1 TYR A 8 4.642 7.203 -2.946 1.00 31.35 H new ATOM 0 HD2 TYR A 8 2.527 6.668 0.715 1.00 12.14 H new ATOM 0 HE1 TYR A 8 5.470 9.373 -2.150 1.00 64.34 H new ATOM 0 HE2 TYR A 8 3.348 8.841 1.509 1.00 23.32 H new ATOM 0 HH TYR A 8 4.572 10.628 1.070 1.00 15.53 H new ATOM 128 N GLU A 9 3.666 5.328 -5.245 1.00 72.12 N ATOM 129 CA GLU A 9 4.620 4.802 -6.214 1.00 73.35 C ATOM 130 C GLU A 9 6.053 5.112 -5.791 1.00 74.31 C ATOM 131 O GLU A 9 6.995 4.446 -6.219 1.00 11.34 O ATOM 132 CB GLU A 9 4.348 5.388 -7.601 1.00 53.42 C ATOM 133 CG GLU A 9 4.565 6.890 -7.680 1.00 43.11 C ATOM 134 CD GLU A 9 4.192 7.463 -9.034 1.00 2.35 C ATOM 135 OE1 GLU A 9 4.365 6.754 -10.047 1.00 13.33 O ATOM 136 OE2 GLU A 9 3.727 8.622 -9.079 1.00 23.43 O ATOM 0 H GLU A 9 3.102 6.106 -5.587 1.00 72.12 H new ATOM 0 HA GLU A 9 4.498 3.720 -6.254 1.00 73.35 H new ATOM 0 HB2 GLU A 9 4.996 4.897 -8.327 1.00 53.42 H new ATOM 0 HB3 GLU A 9 3.321 5.162 -7.887 1.00 53.42 H new ATOM 0 HG2 GLU A 9 3.973 7.380 -6.907 1.00 43.11 H new ATOM 0 HG3 GLU A 9 5.611 7.114 -7.471 1.00 43.11 H new ATOM 143 N ASN A 10 6.208 6.128 -4.948 1.00 73.42 N ATOM 144 CA ASN A 10 7.525 6.527 -4.467 1.00 42.44 C ATOM 145 C ASN A 10 8.127 5.450 -3.571 1.00 21.23 C ATOM 146 O ASN A 10 9.335 5.430 -3.331 1.00 73.23 O ATOM 147 CB ASN A 10 7.432 7.850 -3.703 1.00 25.50 C ATOM 148 CG ASN A 10 8.645 8.733 -3.926 1.00 72.23 C ATOM 149 OD1 ASN A 10 8.627 9.628 -4.771 1.00 41.20 O ATOM 150 ND2 ASN A 10 9.706 8.484 -3.168 1.00 30.41 N ATOM 0 H ASN A 10 5.438 6.689 -4.584 1.00 73.42 H new ATOM 0 HA ASN A 10 8.176 6.659 -5.332 1.00 42.44 H new ATOM 0 HB2 ASN A 10 6.535 8.384 -4.015 1.00 25.50 H new ATOM 0 HB3 ASN A 10 7.326 7.645 -2.638 1.00 25.50 H new ATOM 0 HD21 ASN A 10 10.551 9.045 -3.274 1.00 30.41 H new ATOM 0 HD22 ASN A 10 9.676 7.732 -2.480 1.00 30.41 H new ATOM 157 N TYR A 11 7.277 4.555 -3.078 1.00 44.43 N ATOM 158 CA TYR A 11 7.725 3.475 -2.207 1.00 15.55 C ATOM 159 C TYR A 11 8.449 2.396 -3.004 1.00 64.14 C ATOM 160 O TYR A 11 8.298 2.279 -4.221 1.00 12.33 O ATOM 161 CB TYR A 11 6.534 2.865 -1.465 1.00 23.41 C ATOM 162 CG TYR A 11 6.191 3.580 -0.178 1.00 30.12 C ATOM 163 CD1 TYR A 11 6.109 4.966 -0.131 1.00 23.05 C ATOM 164 CD2 TYR A 11 5.947 2.869 0.991 1.00 2.00 C ATOM 165 CE1 TYR A 11 5.797 5.623 1.043 1.00 13.45 C ATOM 166 CE2 TYR A 11 5.632 3.518 2.169 1.00 5.13 C ATOM 167 CZ TYR A 11 5.559 4.895 2.190 1.00 11.25 C ATOM 168 OH TYR A 11 5.246 5.546 3.362 1.00 52.44 O ATOM 0 H TYR A 11 6.275 4.556 -3.267 1.00 44.43 H new ATOM 0 HA TYR A 11 8.423 3.893 -1.481 1.00 15.55 H new ATOM 0 HB2 TYR A 11 5.663 2.877 -2.121 1.00 23.41 H new ATOM 0 HB3 TYR A 11 6.751 1.820 -1.243 1.00 23.41 H new ATOM 0 HD1 TYR A 11 6.292 5.539 -1.028 1.00 23.05 H new ATOM 0 HD2 TYR A 11 6.005 1.791 0.978 1.00 2.00 H new ATOM 0 HE1 TYR A 11 5.740 6.701 1.063 1.00 13.45 H new ATOM 0 HE2 TYR A 11 5.444 2.950 3.068 1.00 5.13 H new ATOM 0 HH TYR A 11 5.107 4.888 4.075 1.00 52.44 H new ATOM 178 N PRO A 12 9.257 1.586 -2.304 1.00 30.11 N ATOM 179 CA PRO A 12 10.021 0.500 -2.925 1.00 3.01 C ATOM 180 C PRO A 12 9.127 -0.640 -3.400 1.00 23.32 C ATOM 181 O PRO A 12 8.336 -1.185 -2.629 1.00 45.22 O ATOM 182 CB PRO A 12 10.941 0.024 -1.798 1.00 4.31 C ATOM 183 CG PRO A 12 10.228 0.396 -0.544 1.00 42.30 C ATOM 184 CD PRO A 12 9.486 1.667 -0.851 1.00 54.25 C ATOM 0 HA PRO A 12 10.553 0.834 -3.816 1.00 3.01 H new ATOM 0 HB2 PRO A 12 11.110 -1.051 -1.853 1.00 4.31 H new ATOM 0 HB3 PRO A 12 11.918 0.504 -1.855 1.00 4.31 H new ATOM 0 HG2 PRO A 12 9.541 -0.393 -0.237 1.00 42.30 H new ATOM 0 HG3 PRO A 12 10.931 0.543 0.276 1.00 42.30 H new ATOM 0 HD2 PRO A 12 8.548 1.728 -0.299 1.00 54.25 H new ATOM 0 HD3 PRO A 12 10.070 2.548 -0.585 1.00 54.25 H new ATOM 192 N VAL A 13 9.258 -0.998 -4.673 1.00 41.34 N ATOM 193 CA VAL A 13 8.463 -2.075 -5.251 1.00 11.13 C ATOM 194 C VAL A 13 8.855 -3.425 -4.660 1.00 41.44 C ATOM 195 O VAL A 13 8.063 -4.367 -4.658 1.00 52.43 O ATOM 196 CB VAL A 13 8.621 -2.131 -6.782 1.00 4.02 C ATOM 197 CG1 VAL A 13 7.649 -3.134 -7.383 1.00 21.50 C ATOM 198 CG2 VAL A 13 8.419 -0.751 -7.389 1.00 2.12 C ATOM 0 H VAL A 13 9.908 -0.558 -5.324 1.00 41.34 H new ATOM 0 HA VAL A 13 7.421 -1.864 -5.009 1.00 11.13 H new ATOM 0 HB VAL A 13 9.634 -2.460 -7.013 1.00 4.02 H new ATOM 0 HG11 VAL A 13 7.775 -3.160 -8.465 1.00 21.50 H new ATOM 0 HG12 VAL A 13 7.846 -4.124 -6.971 1.00 21.50 H new ATOM 0 HG13 VAL A 13 6.627 -2.839 -7.144 1.00 21.50 H new ATOM 0 HG21 VAL A 13 8.534 -0.809 -8.471 1.00 2.12 H new ATOM 0 HG22 VAL A 13 7.418 -0.391 -7.149 1.00 2.12 H new ATOM 0 HG23 VAL A 13 9.159 -0.062 -6.982 1.00 2.12 H new ATOM 208 N SER A 14 10.083 -3.511 -4.160 1.00 3.15 N ATOM 209 CA SER A 14 10.583 -4.747 -3.569 1.00 12.14 C ATOM 210 C SER A 14 9.760 -5.135 -2.344 1.00 11.21 C ATOM 211 O SER A 14 9.611 -6.316 -2.030 1.00 14.12 O ATOM 212 CB SER A 14 12.055 -4.593 -3.180 1.00 74.14 C ATOM 213 OG SER A 14 12.904 -4.891 -4.275 1.00 4.43 O ATOM 0 H SER A 14 10.750 -2.740 -4.152 1.00 3.15 H new ATOM 0 HA SER A 14 10.492 -5.539 -4.313 1.00 12.14 H new ATOM 0 HB2 SER A 14 12.240 -3.574 -2.839 1.00 74.14 H new ATOM 0 HB3 SER A 14 12.286 -5.256 -2.346 1.00 74.14 H new ATOM 0 HG SER A 14 13.839 -4.784 -4.002 1.00 4.43 H new ATOM 219 N LYS A 15 9.227 -4.131 -1.655 1.00 24.32 N ATOM 220 CA LYS A 15 8.418 -4.364 -0.465 1.00 30.44 C ATOM 221 C LYS A 15 7.093 -5.027 -0.829 1.00 23.23 C ATOM 222 O LYS A 15 6.526 -5.781 -0.037 1.00 1.30 O ATOM 223 CB LYS A 15 8.157 -3.045 0.266 1.00 74.31 C ATOM 224 CG LYS A 15 9.105 -2.794 1.425 1.00 11.14 C ATOM 225 CD LYS A 15 10.557 -2.843 0.979 1.00 34.24 C ATOM 226 CE LYS A 15 11.446 -2.004 1.884 1.00 64.23 C ATOM 227 NZ LYS A 15 11.813 -2.731 3.131 1.00 75.13 N ATOM 0 H LYS A 15 9.341 -3.148 -1.901 1.00 24.32 H new ATOM 0 HA LYS A 15 8.970 -5.034 0.194 1.00 30.44 H new ATOM 0 HB2 LYS A 15 8.240 -2.223 -0.445 1.00 74.31 H new ATOM 0 HB3 LYS A 15 7.133 -3.042 0.638 1.00 74.31 H new ATOM 0 HG2 LYS A 15 8.892 -1.820 1.866 1.00 11.14 H new ATOM 0 HG3 LYS A 15 8.937 -3.540 2.202 1.00 11.14 H new ATOM 0 HD2 LYS A 15 10.905 -3.876 0.981 1.00 34.24 H new ATOM 0 HD3 LYS A 15 10.636 -2.482 -0.047 1.00 34.24 H new ATOM 0 HE2 LYS A 15 12.352 -1.726 1.346 1.00 64.23 H new ATOM 0 HE3 LYS A 15 10.931 -1.078 2.142 1.00 64.23 H new ATOM 0 HZ1 LYS A 15 12.419 -2.125 3.720 1.00 75.13 H new ATOM 0 HZ2 LYS A 15 10.950 -2.974 3.658 1.00 75.13 H new ATOM 0 HZ3 LYS A 15 12.327 -3.602 2.887 1.00 75.13 H new ATOM 241 N CYS A 16 6.606 -4.743 -2.032 1.00 33.12 N ATOM 242 CA CYS A 16 5.348 -5.312 -2.502 1.00 25.12 C ATOM 243 C CYS A 16 5.358 -6.833 -2.374 1.00 10.33 C ATOM 244 O CYS A 16 4.315 -7.455 -2.176 1.00 53.31 O ATOM 245 CB CYS A 16 5.097 -4.913 -3.957 1.00 73.53 C ATOM 246 SG CYS A 16 3.596 -5.650 -4.681 1.00 61.41 S ATOM 0 H CYS A 16 7.063 -4.122 -2.700 1.00 33.12 H new ATOM 0 HA CYS A 16 4.544 -4.918 -1.880 1.00 25.12 H new ATOM 0 HB2 CYS A 16 5.021 -3.827 -4.017 1.00 73.53 H new ATOM 0 HB3 CYS A 16 5.959 -5.206 -4.557 1.00 73.53 H new ATOM 251 N GLN A 17 6.543 -7.423 -2.488 1.00 23.14 N ATOM 252 CA GLN A 17 6.688 -8.870 -2.385 1.00 22.40 C ATOM 253 C GLN A 17 6.167 -9.376 -1.044 1.00 15.00 C ATOM 254 O GLN A 17 5.791 -10.542 -0.912 1.00 12.55 O ATOM 255 CB GLN A 17 8.154 -9.271 -2.559 1.00 42.11 C ATOM 256 CG GLN A 17 8.797 -8.696 -3.811 1.00 24.21 C ATOM 257 CD GLN A 17 8.116 -9.161 -5.083 1.00 1.11 C ATOM 258 OE1 GLN A 17 7.646 -8.350 -5.881 1.00 51.30 O ATOM 259 NE2 GLN A 17 8.059 -10.473 -5.279 1.00 64.01 N ATOM 0 H GLN A 17 7.416 -6.922 -2.652 1.00 23.14 H new ATOM 0 HA GLN A 17 6.097 -9.326 -3.179 1.00 22.40 H new ATOM 0 HB2 GLN A 17 8.718 -8.941 -1.687 1.00 42.11 H new ATOM 0 HB3 GLN A 17 8.223 -10.358 -2.591 1.00 42.11 H new ATOM 0 HG2 GLN A 17 8.766 -7.607 -3.764 1.00 24.21 H new ATOM 0 HG3 GLN A 17 9.848 -8.984 -3.840 1.00 24.21 H new ATOM 0 HE21 GLN A 17 8.462 -11.109 -4.591 1.00 64.01 H new ATOM 0 HE22 GLN A 17 7.613 -10.844 -6.117 1.00 64.01 H new ATOM 268 N LEU A 18 6.146 -8.493 -0.052 1.00 2.12 N ATOM 269 CA LEU A 18 5.671 -8.850 1.280 1.00 14.43 C ATOM 270 C LEU A 18 4.312 -8.216 1.561 1.00 75.51 C ATOM 271 O LEU A 18 4.090 -7.043 1.265 1.00 13.45 O ATOM 272 CB LEU A 18 6.681 -8.406 2.340 1.00 70.22 C ATOM 273 CG LEU A 18 8.105 -8.937 2.173 1.00 62.13 C ATOM 274 CD1 LEU A 18 9.079 -8.126 3.014 1.00 61.43 C ATOM 275 CD2 LEU A 18 8.173 -10.410 2.547 1.00 34.52 C ATOM 0 H LEU A 18 6.452 -7.525 -0.145 1.00 2.12 H new ATOM 0 HA LEU A 18 5.563 -9.934 1.321 1.00 14.43 H new ATOM 0 HB2 LEU A 18 6.719 -7.317 2.344 1.00 70.22 H new ATOM 0 HB3 LEU A 18 6.311 -8.715 3.318 1.00 70.22 H new ATOM 0 HG LEU A 18 8.389 -8.836 1.126 1.00 62.13 H new ATOM 0 HD11 LEU A 18 10.087 -8.518 2.883 1.00 61.43 H new ATOM 0 HD12 LEU A 18 9.051 -7.083 2.698 1.00 61.43 H new ATOM 0 HD13 LEU A 18 8.797 -8.195 4.065 1.00 61.43 H new ATOM 0 HD21 LEU A 18 9.194 -10.770 2.422 1.00 34.52 H new ATOM 0 HD22 LEU A 18 7.868 -10.536 3.586 1.00 34.52 H new ATOM 0 HD23 LEU A 18 7.505 -10.980 1.901 1.00 34.52 H new ATOM 287 N ALA A 19 3.406 -9.002 2.135 1.00 11.30 N ATOM 288 CA ALA A 19 2.070 -8.517 2.460 1.00 42.33 C ATOM 289 C ALA A 19 2.024 -7.937 3.869 1.00 22.13 C ATOM 290 O ALA A 19 1.231 -7.042 4.157 1.00 41.44 O ATOM 291 CB ALA A 19 1.052 -9.638 2.314 1.00 10.14 C ATOM 0 H ALA A 19 3.573 -9.977 2.384 1.00 11.30 H new ATOM 0 HA ALA A 19 1.819 -7.720 1.760 1.00 42.33 H new ATOM 0 HB1 ALA A 19 0.059 -9.262 2.560 1.00 10.14 H new ATOM 0 HB2 ALA A 19 1.058 -10.003 1.287 1.00 10.14 H new ATOM 0 HB3 ALA A 19 1.309 -10.453 2.991 1.00 10.14 H new ATOM 297 N ASN A 20 2.880 -8.455 4.745 1.00 15.42 N ATOM 298 CA ASN A 20 2.935 -7.989 6.126 1.00 1.41 C ATOM 299 C ASN A 20 3.752 -6.705 6.235 1.00 45.04 C ATOM 300 O ASN A 20 3.651 -5.975 7.220 1.00 23.34 O ATOM 301 CB ASN A 20 3.538 -9.068 7.027 1.00 64.43 C ATOM 302 CG ASN A 20 2.579 -10.216 7.275 1.00 21.33 C ATOM 303 OD1 ASN A 20 1.573 -10.361 6.581 1.00 51.52 O ATOM 304 ND2 ASN A 20 2.887 -11.040 8.270 1.00 3.35 N ATOM 0 H ASN A 20 3.544 -9.197 4.523 1.00 15.42 H new ATOM 0 HA ASN A 20 1.916 -7.780 6.453 1.00 1.41 H new ATOM 0 HB2 ASN A 20 4.450 -9.452 6.569 1.00 64.43 H new ATOM 0 HB3 ASN A 20 3.823 -8.624 7.981 1.00 64.43 H new ATOM 0 HD21 ASN A 20 2.279 -11.831 8.484 1.00 3.35 H new ATOM 0 HD22 ASN A 20 3.731 -10.882 8.820 1.00 3.35 H new ATOM 311 N GLN A 21 4.561 -6.437 5.214 1.00 10.23 N ATOM 312 CA GLN A 21 5.396 -5.241 5.196 1.00 74.35 C ATOM 313 C GLN A 21 4.600 -4.030 4.721 1.00 44.41 C ATOM 314 O GLN A 21 4.745 -2.930 5.257 1.00 75.41 O ATOM 315 CB GLN A 21 6.610 -5.456 4.290 1.00 10.34 C ATOM 316 CG GLN A 21 7.558 -4.268 4.252 1.00 12.24 C ATOM 317 CD GLN A 21 7.787 -3.660 5.622 1.00 13.12 C ATOM 318 OE1 GLN A 21 8.048 -4.370 6.594 1.00 73.24 O ATOM 319 NE2 GLN A 21 7.690 -2.338 5.707 1.00 23.23 N ATOM 0 H GLN A 21 4.656 -7.031 4.390 1.00 10.23 H new ATOM 0 HA GLN A 21 5.739 -5.051 6.213 1.00 74.35 H new ATOM 0 HB2 GLN A 21 7.156 -6.336 4.631 1.00 10.34 H new ATOM 0 HB3 GLN A 21 6.265 -5.668 3.278 1.00 10.34 H new ATOM 0 HG2 GLN A 21 8.514 -4.584 3.835 1.00 12.24 H new ATOM 0 HG3 GLN A 21 7.154 -3.507 3.584 1.00 12.24 H new ATOM 0 HE21 GLN A 21 7.472 -1.788 4.876 1.00 23.23 H new ATOM 0 HE22 GLN A 21 7.834 -1.873 6.603 1.00 23.23 H new ATOM 328 N CYS A 22 3.761 -4.237 3.712 1.00 31.30 N ATOM 329 CA CYS A 22 2.943 -3.162 3.164 1.00 72.43 C ATOM 330 C CYS A 22 1.987 -2.614 4.219 1.00 1.43 C ATOM 331 O CYS A 22 2.054 -1.440 4.581 1.00 54.41 O ATOM 332 CB CYS A 22 2.151 -3.662 1.954 1.00 60.33 C ATOM 333 SG CYS A 22 2.699 -2.960 0.365 1.00 52.42 S ATOM 0 H CYS A 22 3.630 -5.140 3.257 1.00 31.30 H new ATOM 0 HA CYS A 22 3.608 -2.358 2.848 1.00 72.43 H new ATOM 0 HB2 CYS A 22 2.229 -4.748 1.905 1.00 60.33 H new ATOM 0 HB3 CYS A 22 1.097 -3.425 2.100 1.00 60.33 H new ATOM 338 N ASN A 23 1.099 -3.472 4.709 1.00 20.42 N ATOM 339 CA ASN A 23 0.129 -3.074 5.723 1.00 23.11 C ATOM 340 C ASN A 23 0.831 -2.510 6.955 1.00 72.11 C ATOM 341 O ASN A 23 0.290 -1.651 7.652 1.00 75.42 O ATOM 342 CB ASN A 23 -0.743 -4.266 6.120 1.00 33.44 C ATOM 343 CG ASN A 23 -0.201 -5.002 7.330 1.00 22.15 C ATOM 344 OD1 ASN A 23 -0.792 -4.965 8.410 1.00 44.31 O ATOM 345 ND2 ASN A 23 0.930 -5.676 7.155 1.00 1.22 N ATOM 0 H ASN A 23 1.031 -4.448 4.420 1.00 20.42 H new ATOM 0 HA ASN A 23 -0.504 -2.295 5.299 1.00 23.11 H new ATOM 0 HB2 ASN A 23 -1.754 -3.918 6.333 1.00 33.44 H new ATOM 0 HB3 ASN A 23 -0.814 -4.957 5.280 1.00 33.44 H new ATOM 0 HD21 ASN A 23 1.343 -6.190 7.933 1.00 1.22 H new ATOM 0 HD22 ASN A 23 1.386 -5.679 6.243 1.00 1.22 H new ATOM 352 N TYR A 24 2.038 -2.998 7.217 1.00 62.24 N ATOM 353 CA TYR A 24 2.814 -2.545 8.365 1.00 15.40 C ATOM 354 C TYR A 24 3.274 -1.102 8.176 1.00 34.34 C ATOM 355 O TYR A 24 3.203 -0.291 9.099 1.00 13.53 O ATOM 356 CB TYR A 24 4.025 -3.454 8.581 1.00 55.14 C ATOM 357 CG TYR A 24 5.001 -2.929 9.609 1.00 15.11 C ATOM 358 CD1 TYR A 24 4.695 -2.960 10.964 1.00 22.14 C ATOM 359 CD2 TYR A 24 6.227 -2.401 9.226 1.00 2.11 C ATOM 360 CE1 TYR A 24 5.583 -2.481 11.908 1.00 44.12 C ATOM 361 CE2 TYR A 24 7.122 -1.921 10.163 1.00 40.04 C ATOM 362 CZ TYR A 24 6.796 -1.963 11.502 1.00 14.10 C ATOM 363 OH TYR A 24 7.684 -1.484 12.438 1.00 72.41 O ATOM 0 H TYR A 24 2.501 -3.708 6.649 1.00 62.24 H new ATOM 0 HA TYR A 24 2.173 -2.591 9.245 1.00 15.40 H new ATOM 0 HB2 TYR A 24 3.678 -4.439 8.892 1.00 55.14 H new ATOM 0 HB3 TYR A 24 4.545 -3.584 7.632 1.00 55.14 H new ATOM 0 HD1 TYR A 24 3.747 -3.365 11.285 1.00 22.14 H new ATOM 0 HD2 TYR A 24 6.485 -2.365 8.178 1.00 2.11 H new ATOM 0 HE1 TYR A 24 5.329 -2.512 12.957 1.00 44.12 H new ATOM 0 HE2 TYR A 24 8.072 -1.515 9.848 1.00 40.04 H new ATOM 0 HH TYR A 24 8.490 -1.156 11.987 1.00 72.41 H new ATOM 373 N ASP A 25 3.745 -0.791 6.974 1.00 74.21 N ATOM 374 CA ASP A 25 4.215 0.553 6.662 1.00 42.35 C ATOM 375 C ASP A 25 3.041 1.500 6.432 1.00 5.33 C ATOM 376 O ASP A 25 3.150 2.706 6.656 1.00 11.35 O ATOM 377 CB ASP A 25 5.115 0.527 5.425 1.00 53.33 C ATOM 378 CG ASP A 25 6.150 1.635 5.438 1.00 31.23 C ATOM 379 OD1 ASP A 25 5.921 2.653 6.124 1.00 55.52 O ATOM 380 OD2 ASP A 25 7.190 1.483 4.764 1.00 32.42 O ATOM 0 H ASP A 25 3.811 -1.451 6.200 1.00 74.21 H new ATOM 0 HA ASP A 25 4.790 0.917 7.513 1.00 42.35 H new ATOM 0 HB2 ASP A 25 5.620 -0.437 5.367 1.00 53.33 H new ATOM 0 HB3 ASP A 25 4.500 0.619 4.530 1.00 53.33 H new ATOM 385 N CYS A 26 1.920 0.947 5.983 1.00 21.43 N ATOM 386 CA CYS A 26 0.726 1.741 5.722 1.00 71.13 C ATOM 387 C CYS A 26 -0.010 2.060 7.020 1.00 74.33 C ATOM 388 O CYS A 26 -0.330 3.216 7.298 1.00 63.21 O ATOM 389 CB CYS A 26 -0.206 0.998 4.763 1.00 74.31 C ATOM 390 SG CYS A 26 0.356 0.997 3.030 1.00 14.51 S ATOM 0 H CYS A 26 1.813 -0.049 5.792 1.00 21.43 H new ATOM 0 HA CYS A 26 1.037 2.679 5.262 1.00 71.13 H new ATOM 0 HB2 CYS A 26 -0.310 -0.033 5.101 1.00 74.31 H new ATOM 0 HB3 CYS A 26 -1.196 1.451 4.812 1.00 74.31 H new ATOM 395 N LYS A 27 -0.277 1.026 7.811 1.00 1.43 N ATOM 396 CA LYS A 27 -0.974 1.194 9.081 1.00 41.31 C ATOM 397 C LYS A 27 -0.103 1.942 10.085 1.00 3.21 C ATOM 398 O LYS A 27 -0.582 2.384 11.130 1.00 1.32 O ATOM 399 CB LYS A 27 -1.373 -0.169 9.651 1.00 1.54 C ATOM 400 CG LYS A 27 -2.290 -0.965 8.740 1.00 55.55 C ATOM 401 CD LYS A 27 -2.161 -2.459 8.984 1.00 5.42 C ATOM 402 CE LYS A 27 -2.993 -2.902 10.177 1.00 31.52 C ATOM 403 NZ LYS A 27 -2.267 -2.710 11.463 1.00 41.41 N ATOM 0 H LYS A 27 -0.021 0.063 7.595 1.00 1.43 H new ATOM 0 HA LYS A 27 -1.873 1.782 8.899 1.00 41.31 H new ATOM 0 HB2 LYS A 27 -0.472 -0.751 9.843 1.00 1.54 H new ATOM 0 HB3 LYS A 27 -1.868 -0.021 10.611 1.00 1.54 H new ATOM 0 HG2 LYS A 27 -3.323 -0.657 8.903 1.00 55.55 H new ATOM 0 HG3 LYS A 27 -2.052 -0.744 7.700 1.00 55.55 H new ATOM 0 HD2 LYS A 27 -2.480 -3.003 8.095 1.00 5.42 H new ATOM 0 HD3 LYS A 27 -1.115 -2.712 9.155 1.00 5.42 H new ATOM 0 HE2 LYS A 27 -3.925 -2.338 10.199 1.00 31.52 H new ATOM 0 HE3 LYS A 27 -3.259 -3.953 10.064 1.00 31.52 H new ATOM 0 HZ1 LYS A 27 -2.627 -3.384 12.169 1.00 41.41 H new ATOM 0 HZ2 LYS A 27 -1.250 -2.873 11.315 1.00 41.41 H new ATOM 0 HZ3 LYS A 27 -2.416 -1.739 11.804 1.00 41.41 H new ATOM 417 N LEU A 28 1.178 2.082 9.761 1.00 21.25 N ATOM 418 CA LEU A 28 2.116 2.778 10.635 1.00 44.32 C ATOM 419 C LEU A 28 1.979 4.290 10.487 1.00 52.13 C ATOM 420 O LEU A 28 1.638 4.989 11.441 1.00 35.11 O ATOM 421 CB LEU A 28 3.551 2.352 10.318 1.00 31.24 C ATOM 422 CG LEU A 28 4.657 3.193 10.956 1.00 43.02 C ATOM 423 CD1 LEU A 28 4.625 3.059 12.470 1.00 33.23 C ATOM 424 CD2 LEU A 28 6.018 2.785 10.412 1.00 65.45 C ATOM 0 H LEU A 28 1.591 1.723 8.900 1.00 21.25 H new ATOM 0 HA LEU A 28 1.882 2.509 11.665 1.00 44.32 H new ATOM 0 HB2 LEU A 28 3.680 1.317 10.635 1.00 31.24 H new ATOM 0 HB3 LEU A 28 3.684 2.373 9.236 1.00 31.24 H new ATOM 0 HG LEU A 28 4.484 4.239 10.701 1.00 43.02 H new ATOM 0 HD11 LEU A 28 5.420 3.665 12.906 1.00 33.23 H new ATOM 0 HD12 LEU A 28 3.661 3.401 12.845 1.00 33.23 H new ATOM 0 HD13 LEU A 28 4.772 2.015 12.746 1.00 33.23 H new ATOM 0 HD21 LEU A 28 6.793 3.394 10.877 1.00 65.45 H new ATOM 0 HD22 LEU A 28 6.199 1.734 10.636 1.00 65.45 H new ATOM 0 HD23 LEU A 28 6.038 2.935 9.332 1.00 65.45 H new ATOM 436 N ASP A 29 2.245 4.788 9.284 1.00 35.01 N ATOM 437 CA ASP A 29 2.147 6.217 9.010 1.00 62.14 C ATOM 438 C ASP A 29 0.773 6.570 8.449 1.00 0.32 C ATOM 439 O ASP A 29 0.107 7.483 8.938 1.00 32.34 O ATOM 440 CB ASP A 29 3.238 6.644 8.026 1.00 10.54 C ATOM 441 CG ASP A 29 4.519 7.054 8.725 1.00 2.55 C ATOM 442 OD1 ASP A 29 5.027 6.262 9.546 1.00 3.14 O ATOM 443 OD2 ASP A 29 5.014 8.167 8.451 1.00 43.40 O ATOM 0 H ASP A 29 2.530 4.223 8.484 1.00 35.01 H new ATOM 0 HA ASP A 29 2.284 6.753 9.949 1.00 62.14 H new ATOM 0 HB2 ASP A 29 3.448 5.822 7.342 1.00 10.54 H new ATOM 0 HB3 ASP A 29 2.874 7.476 7.423 1.00 10.54 H new ATOM 448 N LYS A 30 0.355 5.842 7.419 1.00 12.43 N ATOM 449 CA LYS A 30 -0.940 6.078 6.791 1.00 21.41 C ATOM 450 C LYS A 30 -2.077 5.646 7.711 1.00 14.12 C ATOM 451 O LYS A 30 -3.246 5.929 7.445 1.00 40.30 O ATOM 452 CB LYS A 30 -1.030 5.323 5.463 1.00 40.02 C ATOM 453 CG LYS A 30 -0.838 6.210 4.245 1.00 1.30 C ATOM 454 CD LYS A 30 -2.156 6.799 3.771 1.00 60.04 C ATOM 455 CE LYS A 30 -2.452 8.125 4.454 1.00 41.44 C ATOM 456 NZ LYS A 30 -3.312 9.003 3.612 1.00 20.21 N ATOM 0 H LYS A 30 0.894 5.084 7.001 1.00 12.43 H new ATOM 0 HA LYS A 30 -1.035 7.147 6.602 1.00 21.41 H new ATOM 0 HB2 LYS A 30 -0.277 4.535 5.451 1.00 40.02 H new ATOM 0 HB3 LYS A 30 -2.003 4.835 5.397 1.00 40.02 H new ATOM 0 HG2 LYS A 30 -0.144 7.015 4.486 1.00 1.30 H new ATOM 0 HG3 LYS A 30 -0.387 5.631 3.439 1.00 1.30 H new ATOM 0 HD2 LYS A 30 -2.123 6.944 2.691 1.00 60.04 H new ATOM 0 HD3 LYS A 30 -2.964 6.096 3.974 1.00 60.04 H new ATOM 0 HE2 LYS A 30 -2.946 7.940 5.408 1.00 41.44 H new ATOM 0 HE3 LYS A 30 -1.515 8.637 4.674 1.00 41.44 H new ATOM 0 HZ1 LYS A 30 -3.491 9.897 4.113 1.00 20.21 H new ATOM 0 HZ2 LYS A 30 -2.830 9.201 2.712 1.00 20.21 H new ATOM 0 HZ3 LYS A 30 -4.216 8.525 3.423 1.00 20.21 H new ATOM 470 N HIS A 31 -1.728 4.961 8.795 1.00 32.33 N ATOM 471 CA HIS A 31 -2.721 4.492 9.756 1.00 5.11 C ATOM 472 C HIS A 31 -3.827 3.708 9.056 1.00 4.22 C ATOM 473 O HIS A 31 -4.950 3.624 9.552 1.00 41.34 O ATOM 474 CB HIS A 31 -3.321 5.674 10.518 1.00 21.35 C ATOM 475 CG HIS A 31 -3.777 5.325 11.902 1.00 71.44 C ATOM 476 ND1 HIS A 31 -3.725 6.210 12.957 1.00 10.32 N ATOM 477 CD2 HIS A 31 -4.298 4.179 12.399 1.00 24.53 C ATOM 478 CE1 HIS A 31 -4.192 5.624 14.045 1.00 71.52 C ATOM 479 NE2 HIS A 31 -4.547 4.390 13.733 1.00 22.01 N ATOM 0 H HIS A 31 -0.766 4.718 9.030 1.00 32.33 H new ATOM 0 HA HIS A 31 -2.222 3.829 10.463 1.00 5.11 H new ATOM 0 HB2 HIS A 31 -2.580 6.471 10.579 1.00 21.35 H new ATOM 0 HB3 HIS A 31 -4.167 6.068 9.954 1.00 21.35 H new ATOM 0 HD2 HIS A 31 -4.483 3.268 11.849 1.00 24.53 H new ATOM 0 HE1 HIS A 31 -4.270 6.076 15.023 1.00 71.52 H new ATOM 0 HE2 HIS A 31 -4.942 3.706 14.378 1.00 22.01 H new ATOM 487 N ALA A 32 -3.500 3.137 7.902 1.00 74.44 N ATOM 488 CA ALA A 32 -4.466 2.359 7.135 1.00 63.13 C ATOM 489 C ALA A 32 -4.960 1.157 7.932 1.00 24.31 C ATOM 490 O ALA A 32 -4.768 1.084 9.146 1.00 63.20 O ATOM 491 CB ALA A 32 -3.852 1.906 5.818 1.00 24.55 C ATOM 0 H ALA A 32 -2.575 3.198 7.477 1.00 74.44 H new ATOM 0 HA ALA A 32 -5.323 2.998 6.923 1.00 63.13 H new ATOM 0 HB1 ALA A 32 -4.584 1.326 5.256 1.00 24.55 H new ATOM 0 HB2 ALA A 32 -3.555 2.778 5.236 1.00 24.55 H new ATOM 0 HB3 ALA A 32 -2.976 1.288 6.018 1.00 24.55 H new ATOM 497 N ARG A 33 -5.597 0.216 7.242 1.00 3.23 N ATOM 498 CA ARG A 33 -6.120 -0.982 7.887 1.00 21.02 C ATOM 499 C ARG A 33 -5.733 -2.234 7.105 1.00 51.44 C ATOM 500 O ARG A 33 -5.335 -3.243 7.686 1.00 40.11 O ATOM 501 CB ARG A 33 -7.642 -0.896 8.013 1.00 71.23 C ATOM 502 CG ARG A 33 -8.134 0.436 8.553 1.00 15.25 C ATOM 503 CD ARG A 33 -9.408 0.271 9.368 1.00 24.54 C ATOM 504 NE ARG A 33 -9.131 -0.173 10.732 1.00 2.21 N ATOM 505 CZ ARG A 33 -8.675 0.630 11.688 1.00 71.25 C ATOM 506 NH1 ARG A 33 -8.447 1.910 11.429 1.00 3.15 N ATOM 507 NH2 ARG A 33 -8.448 0.152 12.904 1.00 5.14 N ATOM 0 H ARG A 33 -5.763 0.260 6.237 1.00 3.23 H new ATOM 0 HA ARG A 33 -5.683 -1.048 8.883 1.00 21.02 H new ATOM 0 HB2 ARG A 33 -8.089 -1.069 7.034 1.00 71.23 H new ATOM 0 HB3 ARG A 33 -7.990 -1.695 8.668 1.00 71.23 H new ATOM 0 HG2 ARG A 33 -7.360 0.887 9.174 1.00 15.25 H new ATOM 0 HG3 ARG A 33 -8.317 1.120 7.725 1.00 15.25 H new ATOM 0 HD2 ARG A 33 -9.945 1.219 9.397 1.00 24.54 H new ATOM 0 HD3 ARG A 33 -10.061 -0.450 8.877 1.00 24.54 H new ATOM 0 HE ARG A 33 -9.297 -1.153 10.963 1.00 2.21 H new ATOM 0 HH11 ARG A 33 -8.622 2.280 10.495 1.00 3.15 H new ATOM 0 HH12 ARG A 33 -8.097 2.525 12.164 1.00 3.15 H new ATOM 0 HH21 ARG A 33 -8.623 -0.832 13.106 1.00 5.14 H new ATOM 0 HH22 ARG A 33 -8.098 0.769 13.637 1.00 5.14 H new ATOM 521 N SER A 34 -5.854 -2.160 5.783 1.00 41.20 N ATOM 522 CA SER A 34 -5.521 -3.288 4.921 1.00 52.32 C ATOM 523 C SER A 34 -4.484 -2.886 3.876 1.00 13.23 C ATOM 524 O SER A 34 -4.554 -3.307 2.722 1.00 2.43 O ATOM 525 CB SER A 34 -6.779 -3.817 4.230 1.00 73.13 C ATOM 526 OG SER A 34 -7.501 -4.689 5.082 1.00 11.24 O ATOM 0 H SER A 34 -6.180 -1.331 5.286 1.00 41.20 H new ATOM 0 HA SER A 34 -5.097 -4.076 5.543 1.00 52.32 H new ATOM 0 HB2 SER A 34 -7.415 -2.982 3.936 1.00 73.13 H new ATOM 0 HB3 SER A 34 -6.502 -4.343 3.317 1.00 73.13 H new ATOM 0 HG SER A 34 -8.301 -5.012 4.617 1.00 11.24 H new ATOM 532 N GLY A 35 -3.522 -2.067 4.291 1.00 20.30 N ATOM 533 CA GLY A 35 -2.484 -1.621 3.380 1.00 21.33 C ATOM 534 C GLY A 35 -1.837 -2.770 2.632 1.00 45.51 C ATOM 535 O GLY A 35 -1.238 -3.656 3.241 1.00 43.55 O ATOM 0 H GLY A 35 -3.443 -1.705 5.241 1.00 20.30 H new ATOM 0 HA2 GLY A 35 -2.911 -0.919 2.663 1.00 21.33 H new ATOM 0 HA3 GLY A 35 -1.721 -1.080 3.940 1.00 21.33 H new ATOM 539 N GLU A 36 -1.958 -2.755 1.308 1.00 14.22 N ATOM 540 CA GLU A 36 -1.382 -3.805 0.477 1.00 61.10 C ATOM 541 C GLU A 36 -1.026 -3.270 -0.907 1.00 3.41 C ATOM 542 O GLU A 36 -1.447 -2.178 -1.290 1.00 3.30 O ATOM 543 CB GLU A 36 -2.358 -4.977 0.347 1.00 45.40 C ATOM 544 CG GLU A 36 -1.674 -6.319 0.149 1.00 22.02 C ATOM 545 CD GLU A 36 -2.629 -7.487 0.294 1.00 34.43 C ATOM 546 OE1 GLU A 36 -3.120 -7.717 1.419 1.00 33.02 O ATOM 547 OE2 GLU A 36 -2.886 -8.172 -0.718 1.00 73.11 O ATOM 0 H GLU A 36 -2.449 -2.028 0.789 1.00 14.22 H new ATOM 0 HA GLU A 36 -0.469 -4.154 0.959 1.00 61.10 H new ATOM 0 HB2 GLU A 36 -2.978 -5.023 1.242 1.00 45.40 H new ATOM 0 HB3 GLU A 36 -3.026 -4.791 -0.494 1.00 45.40 H new ATOM 0 HG2 GLU A 36 -1.218 -6.348 -0.841 1.00 22.02 H new ATOM 0 HG3 GLU A 36 -0.867 -6.422 0.875 1.00 22.02 H new ATOM 554 N CYS A 37 -0.247 -4.046 -1.653 1.00 5.05 N ATOM 555 CA CYS A 37 0.168 -3.651 -2.993 1.00 64.43 C ATOM 556 C CYS A 37 -0.628 -4.407 -4.053 1.00 41.25 C ATOM 557 O CYS A 37 -1.083 -5.527 -3.822 1.00 72.15 O ATOM 558 CB CYS A 37 1.664 -3.909 -3.183 1.00 65.43 C ATOM 559 SG CYS A 37 2.098 -5.669 -3.371 1.00 13.13 S ATOM 0 H CYS A 37 0.110 -4.953 -1.352 1.00 5.05 H new ATOM 0 HA CYS A 37 -0.027 -2.585 -3.108 1.00 64.43 H new ATOM 0 HB2 CYS A 37 2.006 -3.365 -4.064 1.00 65.43 H new ATOM 0 HB3 CYS A 37 2.203 -3.502 -2.328 1.00 65.43 H new ATOM 564 N PHE A 38 -0.792 -3.785 -5.217 1.00 24.53 N ATOM 565 CA PHE A 38 -1.533 -4.398 -6.313 1.00 12.12 C ATOM 566 C PHE A 38 -1.251 -3.679 -7.629 1.00 13.11 C ATOM 567 O PHE A 38 -0.778 -2.543 -7.639 1.00 4.51 O ATOM 568 CB PHE A 38 -3.034 -4.374 -6.017 1.00 73.21 C ATOM 569 CG PHE A 38 -3.537 -5.632 -5.367 1.00 51.44 C ATOM 570 CD1 PHE A 38 -3.374 -6.860 -5.987 1.00 32.22 C ATOM 571 CD2 PHE A 38 -4.173 -5.585 -4.137 1.00 54.23 C ATOM 572 CE1 PHE A 38 -3.835 -8.019 -5.392 1.00 34.35 C ATOM 573 CE2 PHE A 38 -4.636 -6.740 -3.537 1.00 72.51 C ATOM 574 CZ PHE A 38 -4.468 -7.959 -4.165 1.00 52.04 C ATOM 0 H PHE A 38 -0.422 -2.858 -5.425 1.00 24.53 H new ATOM 0 HA PHE A 38 -1.204 -5.433 -6.407 1.00 12.12 H new ATOM 0 HB2 PHE A 38 -3.255 -3.526 -5.369 1.00 73.21 H new ATOM 0 HB3 PHE A 38 -3.577 -4.213 -6.948 1.00 73.21 H new ATOM 0 HD1 PHE A 38 -2.881 -6.912 -6.946 1.00 32.22 H new ATOM 0 HD2 PHE A 38 -4.308 -4.635 -3.642 1.00 54.23 H new ATOM 0 HE1 PHE A 38 -3.701 -8.970 -5.885 1.00 34.35 H new ATOM 0 HE2 PHE A 38 -5.129 -6.690 -2.577 1.00 72.51 H new ATOM 0 HZ PHE A 38 -4.830 -8.863 -3.698 1.00 52.04 H new ATOM 584 N TYR A 39 -1.545 -4.350 -8.737 1.00 54.30 N ATOM 585 CA TYR A 39 -1.321 -3.777 -10.059 1.00 72.21 C ATOM 586 C TYR A 39 -2.247 -2.589 -10.302 1.00 45.23 C ATOM 587 O TYR A 39 -3.414 -2.607 -9.912 1.00 52.14 O ATOM 588 CB TYR A 39 -1.539 -4.837 -11.140 1.00 41.14 C ATOM 589 CG TYR A 39 -2.958 -5.356 -11.202 1.00 64.33 C ATOM 590 CD1 TYR A 39 -3.920 -4.716 -11.973 1.00 11.23 C ATOM 591 CD2 TYR A 39 -3.335 -6.489 -10.491 1.00 11.42 C ATOM 592 CE1 TYR A 39 -5.217 -5.186 -12.031 1.00 75.53 C ATOM 593 CE2 TYR A 39 -4.630 -6.967 -10.545 1.00 21.33 C ATOM 594 CZ TYR A 39 -5.567 -6.313 -11.316 1.00 15.41 C ATOM 595 OH TYR A 39 -6.858 -6.785 -11.373 1.00 35.52 O ATOM 0 H TYR A 39 -1.939 -5.291 -8.746 1.00 54.30 H new ATOM 0 HA TYR A 39 -0.290 -3.426 -10.105 1.00 72.21 H new ATOM 0 HB2 TYR A 39 -1.273 -4.416 -12.109 1.00 41.14 H new ATOM 0 HB3 TYR A 39 -0.863 -5.673 -10.959 1.00 41.14 H new ATOM 0 HD1 TYR A 39 -3.649 -3.836 -12.537 1.00 11.23 H new ATOM 0 HD2 TYR A 39 -2.603 -7.004 -9.886 1.00 11.42 H new ATOM 0 HE1 TYR A 39 -5.954 -4.674 -12.633 1.00 75.53 H new ATOM 0 HE2 TYR A 39 -4.907 -7.849 -9.986 1.00 21.33 H new ATOM 0 HH TYR A 39 -6.938 -7.586 -10.814 1.00 35.52 H new ATOM 605 N ASP A 40 -1.716 -1.557 -10.950 1.00 20.42 N ATOM 606 CA ASP A 40 -2.493 -0.360 -11.248 1.00 12.13 C ATOM 607 C ASP A 40 -2.914 -0.336 -12.714 1.00 32.12 C ATOM 608 O ASP A 40 -2.654 -1.280 -13.459 1.00 20.00 O ATOM 609 CB ASP A 40 -1.684 0.895 -10.916 1.00 62.22 C ATOM 610 CG ASP A 40 -0.278 0.843 -11.481 1.00 40.14 C ATOM 611 OD1 ASP A 40 -0.140 0.740 -12.718 1.00 24.30 O ATOM 612 OD2 ASP A 40 0.684 0.905 -10.687 1.00 71.00 O ATOM 0 H ASP A 40 -0.751 -1.526 -11.279 1.00 20.42 H new ATOM 0 HA ASP A 40 -3.391 -0.377 -10.631 1.00 12.13 H new ATOM 0 HB2 ASP A 40 -2.199 1.771 -11.311 1.00 62.22 H new ATOM 0 HB3 ASP A 40 -1.634 1.016 -9.834 1.00 62.22 H new ATOM 617 N GLU A 41 -3.567 0.749 -13.119 1.00 61.23 N ATOM 618 CA GLU A 41 -4.025 0.894 -14.496 1.00 34.51 C ATOM 619 C GLU A 41 -2.844 0.949 -15.460 1.00 62.30 C ATOM 620 O GLU A 41 -2.990 0.692 -16.655 1.00 70.42 O ATOM 621 CB GLU A 41 -4.877 2.156 -14.643 1.00 53.01 C ATOM 622 CG GLU A 41 -4.079 3.445 -14.540 1.00 64.54 C ATOM 623 CD GLU A 41 -4.962 4.676 -14.495 1.00 42.32 C ATOM 624 OE1 GLU A 41 -6.056 4.645 -15.096 1.00 42.02 O ATOM 625 OE2 GLU A 41 -4.558 5.672 -13.858 1.00 32.20 O ATOM 0 H GLU A 41 -3.790 1.539 -12.514 1.00 61.23 H new ATOM 0 HA GLU A 41 -4.632 0.023 -14.743 1.00 34.51 H new ATOM 0 HB2 GLU A 41 -5.386 2.130 -15.606 1.00 53.01 H new ATOM 0 HB3 GLU A 41 -5.649 2.154 -13.874 1.00 53.01 H new ATOM 0 HG2 GLU A 41 -3.460 3.414 -13.644 1.00 64.54 H new ATOM 0 HG3 GLU A 41 -3.403 3.518 -15.392 1.00 64.54 H new ATOM 632 N LYS A 42 -1.672 1.287 -14.932 1.00 34.31 N ATOM 633 CA LYS A 42 -0.464 1.376 -15.743 1.00 70.21 C ATOM 634 C LYS A 42 0.327 0.073 -15.686 1.00 21.03 C ATOM 635 O LYS A 42 1.533 0.057 -15.931 1.00 5.22 O ATOM 636 CB LYS A 42 0.411 2.537 -15.266 1.00 53.51 C ATOM 637 CG LYS A 42 -0.065 3.896 -15.751 1.00 64.05 C ATOM 638 CD LYS A 42 0.745 5.024 -15.133 1.00 34.51 C ATOM 639 CE LYS A 42 1.944 5.386 -15.995 1.00 2.54 C ATOM 640 NZ LYS A 42 3.111 4.502 -15.722 1.00 73.23 N ATOM 0 H LYS A 42 -1.534 1.504 -13.945 1.00 34.31 H new ATOM 0 HA LYS A 42 -0.763 1.555 -16.776 1.00 70.21 H new ATOM 0 HB2 LYS A 42 0.437 2.538 -14.176 1.00 53.51 H new ATOM 0 HB3 LYS A 42 1.433 2.376 -15.609 1.00 53.51 H new ATOM 0 HG2 LYS A 42 0.013 3.944 -16.837 1.00 64.05 H new ATOM 0 HG3 LYS A 42 -1.118 4.024 -15.501 1.00 64.05 H new ATOM 0 HD2 LYS A 42 0.110 5.901 -15.004 1.00 34.51 H new ATOM 0 HD3 LYS A 42 1.085 4.728 -14.141 1.00 34.51 H new ATOM 0 HE2 LYS A 42 1.670 5.311 -17.047 1.00 2.54 H new ATOM 0 HE3 LYS A 42 2.223 6.423 -15.811 1.00 2.54 H new ATOM 0 HZ1 LYS A 42 3.990 5.005 -15.958 1.00 73.23 H new ATOM 0 HZ2 LYS A 42 3.121 4.241 -14.715 1.00 73.23 H new ATOM 0 HZ3 LYS A 42 3.038 3.642 -16.302 1.00 73.23 H new ATOM 654 N ARG A 43 -0.360 -1.018 -15.362 1.00 11.50 N ATOM 655 CA ARG A 43 0.279 -2.325 -15.273 1.00 50.11 C ATOM 656 C ARG A 43 1.511 -2.268 -14.375 1.00 1.22 C ATOM 657 O ARG A 43 2.466 -3.020 -14.566 1.00 11.32 O ATOM 658 CB ARG A 43 0.673 -2.820 -16.666 1.00 53.41 C ATOM 659 CG ARG A 43 -0.510 -3.260 -17.513 1.00 31.43 C ATOM 660 CD ARG A 43 -1.138 -2.086 -18.247 1.00 64.15 C ATOM 661 NE ARG A 43 -0.184 -1.420 -19.130 1.00 4.53 N ATOM 662 CZ ARG A 43 0.188 -1.903 -20.310 1.00 13.10 C ATOM 663 NH1 ARG A 43 -0.312 -3.050 -20.747 1.00 75.32 N ATOM 664 NH2 ARG A 43 1.061 -1.238 -21.056 1.00 11.13 N ATOM 0 H ARG A 43 -1.359 -1.022 -15.157 1.00 11.50 H new ATOM 0 HA ARG A 43 -0.436 -3.022 -14.836 1.00 50.11 H new ATOM 0 HB2 ARG A 43 1.207 -2.025 -17.187 1.00 53.41 H new ATOM 0 HB3 ARG A 43 1.366 -3.655 -16.563 1.00 53.41 H new ATOM 0 HG2 ARG A 43 -0.183 -4.009 -18.235 1.00 31.43 H new ATOM 0 HG3 ARG A 43 -1.257 -3.735 -16.877 1.00 31.43 H new ATOM 0 HD2 ARG A 43 -1.989 -2.437 -18.831 1.00 64.15 H new ATOM 0 HD3 ARG A 43 -1.523 -1.369 -17.522 1.00 64.15 H new ATOM 0 HE ARG A 43 0.219 -0.535 -18.823 1.00 4.53 H new ATOM 0 HH11 ARG A 43 -0.984 -3.564 -20.177 1.00 75.32 H new ATOM 0 HH12 ARG A 43 -0.025 -3.419 -21.654 1.00 75.32 H new ATOM 0 HH21 ARG A 43 1.447 -0.355 -20.723 1.00 11.13 H new ATOM 0 HH22 ARG A 43 1.346 -1.610 -21.962 1.00 11.13 H new ATOM 678 N ASN A 44 1.482 -1.370 -13.395 1.00 72.11 N ATOM 679 CA ASN A 44 2.597 -1.214 -12.468 1.00 14.11 C ATOM 680 C ASN A 44 2.218 -1.707 -11.074 1.00 43.34 C ATOM 681 O ASN A 44 1.050 -1.667 -10.686 1.00 1.03 O ATOM 682 CB ASN A 44 3.031 0.252 -12.402 1.00 61.43 C ATOM 683 CG ASN A 44 4.115 0.579 -13.411 1.00 51.12 C ATOM 684 OD1 ASN A 44 4.303 -0.140 -14.392 1.00 71.33 O ATOM 685 ND2 ASN A 44 4.834 1.670 -13.173 1.00 62.34 N ATOM 0 H ASN A 44 0.699 -0.740 -13.223 1.00 72.11 H new ATOM 0 HA ASN A 44 3.429 -1.816 -12.834 1.00 14.11 H new ATOM 0 HB2 ASN A 44 2.167 0.892 -12.580 1.00 61.43 H new ATOM 0 HB3 ASN A 44 3.393 0.476 -11.399 1.00 61.43 H new ATOM 0 HD21 ASN A 44 5.577 1.941 -13.817 1.00 62.34 H new ATOM 0 HD22 ASN A 44 4.643 2.236 -12.347 1.00 62.34 H new ATOM 692 N LEU A 45 3.213 -2.170 -10.327 1.00 25.44 N ATOM 693 CA LEU A 45 2.986 -2.671 -8.975 1.00 42.42 C ATOM 694 C LEU A 45 3.387 -1.630 -7.935 1.00 13.33 C ATOM 695 O LEU A 45 4.539 -1.201 -7.884 1.00 42.03 O ATOM 696 CB LEU A 45 3.773 -3.963 -8.750 1.00 0.15 C ATOM 697 CG LEU A 45 3.860 -4.913 -9.945 1.00 4.15 C ATOM 698 CD1 LEU A 45 4.849 -6.034 -9.664 1.00 44.43 C ATOM 699 CD2 LEU A 45 2.488 -5.481 -10.276 1.00 11.31 C ATOM 0 H LEU A 45 4.185 -2.209 -10.634 1.00 25.44 H new ATOM 0 HA LEU A 45 1.922 -2.878 -8.864 1.00 42.42 H new ATOM 0 HB2 LEU A 45 4.786 -3.699 -8.446 1.00 0.15 H new ATOM 0 HB3 LEU A 45 3.320 -4.500 -7.917 1.00 0.15 H new ATOM 0 HG LEU A 45 4.215 -4.350 -10.808 1.00 4.15 H new ATOM 0 HD11 LEU A 45 4.898 -6.700 -10.525 1.00 44.43 H new ATOM 0 HD12 LEU A 45 5.836 -5.610 -9.476 1.00 44.43 H new ATOM 0 HD13 LEU A 45 4.523 -6.596 -8.789 1.00 44.43 H new ATOM 0 HD21 LEU A 45 2.569 -6.155 -11.129 1.00 11.31 H new ATOM 0 HD22 LEU A 45 2.104 -6.029 -9.416 1.00 11.31 H new ATOM 0 HD23 LEU A 45 1.806 -4.666 -10.521 1.00 11.31 H new ATOM 711 N GLN A 46 2.428 -1.230 -7.106 1.00 11.13 N ATOM 712 CA GLN A 46 2.682 -0.240 -6.065 1.00 71.43 C ATOM 713 C GLN A 46 1.977 -0.622 -4.768 1.00 13.52 C ATOM 714 O GLN A 46 1.050 -1.433 -4.767 1.00 43.34 O ATOM 715 CB GLN A 46 2.218 1.143 -6.524 1.00 5.40 C ATOM 716 CG GLN A 46 2.714 1.523 -7.910 1.00 64.50 C ATOM 717 CD GLN A 46 4.225 1.619 -7.983 1.00 5.40 C ATOM 718 OE1 GLN A 46 4.920 1.434 -6.983 1.00 70.53 O ATOM 719 NE2 GLN A 46 4.744 1.911 -9.170 1.00 54.52 N ATOM 0 H GLN A 46 1.469 -1.576 -7.135 1.00 11.13 H new ATOM 0 HA GLN A 46 3.756 -0.212 -5.879 1.00 71.43 H new ATOM 0 HB2 GLN A 46 1.128 1.172 -6.517 1.00 5.40 H new ATOM 0 HB3 GLN A 46 2.562 1.889 -5.807 1.00 5.40 H new ATOM 0 HG2 GLN A 46 2.365 0.784 -8.632 1.00 64.50 H new ATOM 0 HG3 GLN A 46 2.279 2.480 -8.198 1.00 64.50 H new ATOM 0 HE21 GLN A 46 4.132 2.057 -9.973 1.00 54.52 H new ATOM 0 HE22 GLN A 46 5.755 1.990 -9.279 1.00 54.52 H new ATOM 728 N CYS A 47 2.421 -0.032 -3.663 1.00 44.42 N ATOM 729 CA CYS A 47 1.834 -0.309 -2.358 1.00 63.30 C ATOM 730 C CYS A 47 0.758 0.718 -2.016 1.00 24.50 C ATOM 731 O CYS A 47 1.058 1.886 -1.767 1.00 71.30 O ATOM 732 CB CYS A 47 2.918 -0.308 -1.278 1.00 35.34 C ATOM 733 SG CYS A 47 2.379 -1.006 0.316 1.00 35.44 S ATOM 0 H CYS A 47 3.187 0.642 -3.646 1.00 44.42 H new ATOM 0 HA CYS A 47 1.370 -1.295 -2.397 1.00 63.30 H new ATOM 0 HB2 CYS A 47 3.776 -0.875 -1.639 1.00 35.34 H new ATOM 0 HB3 CYS A 47 3.256 0.716 -1.119 1.00 35.34 H new ATOM 738 N ILE A 48 -0.494 0.273 -2.006 1.00 3.04 N ATOM 739 CA ILE A 48 -1.613 1.152 -1.693 1.00 13.41 C ATOM 740 C ILE A 48 -2.072 0.967 -0.251 1.00 20.35 C ATOM 741 O ILE A 48 -2.047 -0.143 0.282 1.00 32.15 O ATOM 742 CB ILE A 48 -2.806 0.902 -2.635 1.00 43.41 C ATOM 743 CG1 ILE A 48 -2.359 0.998 -4.095 1.00 63.03 C ATOM 744 CG2 ILE A 48 -3.922 1.896 -2.351 1.00 74.22 C ATOM 745 CD1 ILE A 48 -2.057 -0.344 -4.724 1.00 73.41 C ATOM 0 H ILE A 48 -0.758 -0.691 -2.211 1.00 3.04 H new ATOM 0 HA ILE A 48 -1.259 2.174 -1.831 1.00 13.41 H new ATOM 0 HB ILE A 48 -3.187 -0.103 -2.456 1.00 43.41 H new ATOM 0 HG12 ILE A 48 -3.139 1.494 -4.673 1.00 63.03 H new ATOM 0 HG13 ILE A 48 -1.470 1.626 -4.154 1.00 63.03 H new ATOM 0 HG21 ILE A 48 -4.758 1.707 -3.024 1.00 74.22 H new ATOM 0 HG22 ILE A 48 -4.255 1.784 -1.319 1.00 74.22 H new ATOM 0 HG23 ILE A 48 -3.554 2.910 -2.506 1.00 74.22 H new ATOM 0 HD11 ILE A 48 -1.746 -0.199 -5.759 1.00 73.41 H new ATOM 0 HD12 ILE A 48 -1.256 -0.834 -4.170 1.00 73.41 H new ATOM 0 HD13 ILE A 48 -2.951 -0.968 -4.697 1.00 73.41 H new ATOM 757 N CYS A 49 -2.492 2.060 0.376 1.00 13.33 N ATOM 758 CA CYS A 49 -2.959 2.020 1.757 1.00 64.50 C ATOM 759 C CYS A 49 -4.420 2.449 1.850 1.00 31.54 C ATOM 760 O CYS A 49 -4.807 3.490 1.320 1.00 12.13 O ATOM 761 CB CYS A 49 -2.093 2.924 2.637 1.00 60.24 C ATOM 762 SG CYS A 49 -0.303 2.751 2.346 1.00 20.10 S ATOM 0 H CYS A 49 -2.519 2.986 -0.051 1.00 13.33 H new ATOM 0 HA CYS A 49 -2.877 0.993 2.112 1.00 64.50 H new ATOM 0 HB2 CYS A 49 -2.379 3.962 2.466 1.00 60.24 H new ATOM 0 HB3 CYS A 49 -2.303 2.704 3.684 1.00 60.24 H new ATOM 767 N ASP A 50 -5.226 1.639 2.528 1.00 72.31 N ATOM 768 CA ASP A 50 -6.645 1.934 2.693 1.00 43.35 C ATOM 769 C ASP A 50 -6.943 2.389 4.118 1.00 52.33 C ATOM 770 O ASP A 50 -6.899 1.594 5.056 1.00 24.23 O ATOM 771 CB ASP A 50 -7.487 0.704 2.350 1.00 41.53 C ATOM 772 CG ASP A 50 -8.696 1.049 1.503 1.00 72.25 C ATOM 773 OD1 ASP A 50 -9.635 1.677 2.036 1.00 72.35 O ATOM 774 OD2 ASP A 50 -8.703 0.691 0.306 1.00 12.13 O ATOM 0 H ASP A 50 -4.921 0.773 2.972 1.00 72.31 H new ATOM 0 HA ASP A 50 -6.904 2.743 2.011 1.00 43.35 H new ATOM 0 HB2 ASP A 50 -6.869 -0.019 1.818 1.00 41.53 H new ATOM 0 HB3 ASP A 50 -7.817 0.225 3.272 1.00 41.53 H new ATOM 779 N TYR A 51 -7.246 3.673 4.272 1.00 52.42 N ATOM 780 CA TYR A 51 -7.548 4.235 5.583 1.00 54.31 C ATOM 781 C TYR A 51 -9.052 4.415 5.765 1.00 54.51 C ATOM 782 O TYR A 51 -9.719 5.043 4.941 1.00 2.13 O ATOM 783 CB TYR A 51 -6.837 5.578 5.762 1.00 74.31 C ATOM 784 CG TYR A 51 -7.265 6.329 7.002 1.00 34.13 C ATOM 785 CD1 TYR A 51 -7.444 5.669 8.212 1.00 65.33 C ATOM 786 CD2 TYR A 51 -7.491 7.700 6.965 1.00 63.41 C ATOM 787 CE1 TYR A 51 -7.835 6.351 9.347 1.00 12.11 C ATOM 788 CE2 TYR A 51 -7.881 8.390 8.096 1.00 52.53 C ATOM 789 CZ TYR A 51 -8.053 7.712 9.284 1.00 24.22 C ATOM 790 OH TYR A 51 -8.441 8.395 10.413 1.00 15.43 O ATOM 0 H TYR A 51 -7.289 4.344 3.505 1.00 52.42 H new ATOM 0 HA TYR A 51 -7.189 3.538 6.340 1.00 54.31 H new ATOM 0 HB2 TYR A 51 -5.761 5.407 5.804 1.00 74.31 H new ATOM 0 HB3 TYR A 51 -7.027 6.200 4.887 1.00 74.31 H new ATOM 0 HD1 TYR A 51 -7.274 4.604 8.265 1.00 65.33 H new ATOM 0 HD2 TYR A 51 -7.359 8.235 6.036 1.00 63.41 H new ATOM 0 HE1 TYR A 51 -7.969 5.822 10.279 1.00 12.11 H new ATOM 0 HE2 TYR A 51 -8.050 9.456 8.050 1.00 52.53 H new ATOM 0 HH TYR A 51 -8.551 9.345 10.199 1.00 15.43 H new ATOM 800 N CYS A 52 -9.581 3.861 6.850 1.00 30.44 N ATOM 801 CA CYS A 52 -11.006 3.959 7.143 1.00 22.54 C ATOM 802 C CYS A 52 -11.240 4.183 8.634 1.00 13.14 C ATOM 803 O CYS A 52 -10.477 3.702 9.472 1.00 54.34 O ATOM 804 CB CYS A 52 -11.730 2.690 6.687 1.00 0.33 C ATOM 805 SG CYS A 52 -13.528 2.896 6.475 1.00 45.10 S ATOM 0 H CYS A 52 -9.044 3.339 7.542 1.00 30.44 H new ATOM 0 HA CYS A 52 -11.406 4.814 6.598 1.00 22.54 H new ATOM 0 HB2 CYS A 52 -11.299 2.358 5.742 1.00 0.33 H new ATOM 0 HB3 CYS A 52 -11.549 1.899 7.415 1.00 0.33 H new ATOM 0 HG CYS A 52 -14.051 1.771 6.086 1.00 45.10 H new