USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 413 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 37 THR OG1 : rot 180:sc= 0.0325 USER MOD Set 1.2: A 41 ASN : amide:sc= -1.36 X(o=-1.3,f=-0.85) USER MOD Set 2.1: A 18 ASN : amide:sc= -1.12 K(o=-1.1,f=-4.5!) USER MOD Set 2.2: A 24 THR OG1 : rot -169:sc= -0.0333 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.107 USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= 0.00296 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.699 K(o=-0.7,f=-3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.038) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc=-0.00522 X(o=-0.0052,f=0) USER MOD Single : A 34 LYS NZ :NH3+ -161:sc= 0.421 (180deg=0.253) USER MOD Single : A 35 LYS NZ :NH3+ 166:sc= 0.00609 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.353 X(o=-0.35,f=-0.045) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0762 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 50 ASN : amide:sc= -0.119 X(o=-0.12,f=-0.0033) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 0.326 -2.332 -1.151 1.00 2.01 N ATOM 12 CA LYS A 2 0.253 -3.610 -1.849 1.00 22.24 C ATOM 13 C LYS A 2 -0.924 -3.634 -2.819 1.00 22.25 C ATOM 14 O LYS A 2 -2.078 -3.501 -2.412 1.00 53.11 O ATOM 15 CB LYS A 2 0.123 -4.757 -0.843 1.00 52.43 C ATOM 16 CG LYS A 2 1.430 -5.483 -0.577 1.00 33.34 C ATOM 17 CD LYS A 2 1.512 -5.975 0.859 1.00 55.31 C ATOM 18 CE LYS A 2 2.771 -6.794 1.097 1.00 40.43 C ATOM 19 NZ LYS A 2 2.456 -8.173 1.561 1.00 62.24 N ATOM 0 HA LYS A 2 1.173 -3.737 -2.419 1.00 22.24 H new ATOM 0 HB2 LYS A 2 -0.262 -4.363 0.097 1.00 52.43 H new ATOM 0 HB3 LYS A 2 -0.612 -5.472 -1.213 1.00 52.43 H new ATOM 0 HG2 LYS A 2 1.523 -6.329 -1.258 1.00 33.34 H new ATOM 0 HG3 LYS A 2 2.267 -4.815 -0.782 1.00 33.34 H new ATOM 0 HD2 LYS A 2 1.498 -5.122 1.538 1.00 55.31 H new ATOM 0 HD3 LYS A 2 0.635 -6.580 1.088 1.00 55.31 H new ATOM 0 HE2 LYS A 2 3.351 -6.845 0.175 1.00 40.43 H new ATOM 0 HE3 LYS A 2 3.394 -6.295 1.839 1.00 40.43 H new ATOM 0 HZ1 LYS A 2 3.340 -8.699 1.712 1.00 62.24 H new ATOM 0 HZ2 LYS A 2 1.925 -8.126 2.454 1.00 62.24 H new ATOM 0 HZ3 LYS A 2 1.883 -8.659 0.842 1.00 62.24 H new ATOM 33 N TYR A 3 -0.624 -3.806 -4.101 1.00 70.11 N ATOM 34 CA TYR A 3 -1.658 -3.847 -5.129 1.00 4.32 C ATOM 35 C TYR A 3 -1.785 -5.248 -5.718 1.00 33.32 C ATOM 36 O TYR A 3 -0.789 -5.883 -6.064 1.00 25.30 O ATOM 37 CB TYR A 3 -1.343 -2.842 -6.238 1.00 42.13 C ATOM 38 CG TYR A 3 -1.359 -1.403 -5.774 1.00 43.13 C ATOM 39 CD1 TYR A 3 -2.516 -0.830 -5.262 1.00 71.01 C ATOM 40 CD2 TYR A 3 -0.215 -0.616 -5.847 1.00 74.53 C ATOM 41 CE1 TYR A 3 -2.535 0.484 -4.838 1.00 12.51 C ATOM 42 CE2 TYR A 3 -0.225 0.699 -5.424 1.00 61.40 C ATOM 43 CZ TYR A 3 -1.387 1.245 -4.921 1.00 32.54 C ATOM 44 OH TYR A 3 -1.402 2.554 -4.498 1.00 23.13 O ATOM 0 H TYR A 3 0.326 -3.919 -4.454 1.00 70.11 H new ATOM 0 HA TYR A 3 -2.608 -3.580 -4.665 1.00 4.32 H new ATOM 0 HB2 TYR A 3 -0.362 -3.070 -6.655 1.00 42.13 H new ATOM 0 HB3 TYR A 3 -2.068 -2.963 -7.043 1.00 42.13 H new ATOM 0 HD1 TYR A 3 -3.416 -1.422 -5.194 1.00 71.01 H new ATOM 0 HD2 TYR A 3 0.697 -1.040 -6.241 1.00 74.53 H new ATOM 0 HE1 TYR A 3 -3.444 0.914 -4.443 1.00 12.51 H new ATOM 0 HE2 TYR A 3 0.673 1.296 -5.487 1.00 61.40 H new ATOM 0 HH TYR A 3 -0.514 2.948 -4.623 1.00 23.13 H new ATOM 54 N THR A 4 -3.021 -5.726 -5.830 1.00 11.24 N ATOM 55 CA THR A 4 -3.282 -7.052 -6.376 1.00 4.42 C ATOM 56 C THR A 4 -3.865 -6.962 -7.782 1.00 24.35 C ATOM 57 O THR A 4 -4.827 -6.234 -8.020 1.00 32.32 O ATOM 58 CB THR A 4 -4.250 -7.848 -5.481 1.00 3.35 C ATOM 59 OG1 THR A 4 -4.510 -9.131 -6.060 1.00 52.13 O ATOM 60 CG2 THR A 4 -5.558 -7.095 -5.295 1.00 13.53 C ATOM 0 H THR A 4 -3.857 -5.214 -5.549 1.00 11.24 H new ATOM 0 HA THR A 4 -2.325 -7.572 -6.415 1.00 4.42 H new ATOM 0 HB THR A 4 -3.783 -7.979 -4.505 1.00 3.35 H new ATOM 0 HG1 THR A 4 -5.125 -9.631 -5.484 1.00 52.13 H new ATOM 0 HG21 THR A 4 -6.226 -7.677 -4.659 1.00 13.53 H new ATOM 0 HG22 THR A 4 -5.359 -6.131 -4.826 1.00 13.53 H new ATOM 0 HG23 THR A 4 -6.028 -6.937 -6.266 1.00 13.53 H new ATOM 68 N GLY A 5 -3.275 -7.709 -8.711 1.00 2.34 N ATOM 69 CA GLY A 5 -3.750 -7.699 -10.082 1.00 32.33 C ATOM 70 C GLY A 5 -3.751 -9.081 -10.704 1.00 60.25 C ATOM 71 O GLY A 5 -3.071 -9.988 -10.224 1.00 3.13 O ATOM 0 H GLY A 5 -2.477 -8.320 -8.538 1.00 2.34 H new ATOM 0 HA2 GLY A 5 -4.760 -7.290 -10.111 1.00 32.33 H new ATOM 0 HA3 GLY A 5 -3.121 -7.037 -10.677 1.00 32.33 H new ATOM 75 N LYS A 6 -4.518 -9.245 -11.777 1.00 41.51 N ATOM 76 CA LYS A 6 -4.606 -10.526 -12.468 1.00 1.25 C ATOM 77 C LYS A 6 -4.050 -10.420 -13.884 1.00 52.21 C ATOM 78 O LYS A 6 -4.199 -9.391 -14.545 1.00 21.41 O ATOM 79 CB LYS A 6 -6.058 -11.005 -12.513 1.00 34.54 C ATOM 80 CG LYS A 6 -6.782 -10.879 -11.183 1.00 72.23 C ATOM 81 CD LYS A 6 -8.126 -11.588 -11.210 1.00 50.05 C ATOM 82 CE LYS A 6 -9.260 -10.648 -10.830 1.00 63.02 C ATOM 83 NZ LYS A 6 -9.360 -10.468 -9.355 1.00 73.53 N ATOM 0 H LYS A 6 -5.088 -8.505 -12.187 1.00 41.51 H new ATOM 0 HA LYS A 6 -4.008 -11.251 -11.916 1.00 1.25 H new ATOM 0 HB2 LYS A 6 -6.598 -10.432 -13.267 1.00 34.54 H new ATOM 0 HB3 LYS A 6 -6.078 -12.047 -12.831 1.00 34.54 H new ATOM 0 HG2 LYS A 6 -6.164 -11.300 -10.390 1.00 72.23 H new ATOM 0 HG3 LYS A 6 -6.930 -9.825 -10.947 1.00 72.23 H new ATOM 0 HD2 LYS A 6 -8.305 -11.992 -12.206 1.00 50.05 H new ATOM 0 HD3 LYS A 6 -8.107 -12.433 -10.522 1.00 50.05 H new ATOM 0 HE2 LYS A 6 -9.103 -9.679 -11.304 1.00 63.02 H new ATOM 0 HE3 LYS A 6 -10.202 -11.042 -11.213 1.00 63.02 H new ATOM 0 HZ1 LYS A 6 -10.144 -9.821 -9.137 1.00 73.53 H new ATOM 0 HZ2 LYS A 6 -9.535 -11.389 -8.904 1.00 73.53 H new ATOM 0 HZ3 LYS A 6 -8.471 -10.069 -8.993 1.00 73.53 H new ATOM 97 N CYS A 7 -3.411 -11.489 -14.346 1.00 21.44 N ATOM 98 CA CYS A 7 -2.834 -11.518 -15.684 1.00 41.31 C ATOM 99 C CYS A 7 -3.397 -12.682 -16.495 1.00 4.34 C ATOM 100 O CYS A 7 -3.955 -13.628 -15.939 1.00 25.54 O ATOM 101 CB CYS A 7 -1.310 -11.628 -15.603 1.00 11.10 C ATOM 102 SG CYS A 7 -0.697 -13.333 -15.417 1.00 22.11 S ATOM 0 H CYS A 7 -3.280 -12.348 -13.812 1.00 21.44 H new ATOM 0 HA CYS A 7 -3.098 -10.587 -16.186 1.00 41.31 H new ATOM 0 HB2 CYS A 7 -0.877 -11.194 -16.504 1.00 11.10 H new ATOM 0 HB3 CYS A 7 -0.958 -11.033 -14.761 1.00 11.10 H new ATOM 107 N THR A 8 -3.246 -12.605 -17.813 1.00 71.03 N ATOM 108 CA THR A 8 -3.739 -13.650 -18.701 1.00 32.40 C ATOM 109 C THR A 8 -2.588 -14.436 -19.318 1.00 42.24 C ATOM 110 O THR A 8 -1.494 -13.905 -19.512 1.00 61.23 O ATOM 111 CB THR A 8 -4.610 -13.065 -19.829 1.00 65.11 C ATOM 112 OG1 THR A 8 -4.496 -11.638 -19.845 1.00 41.31 O ATOM 113 CG2 THR A 8 -6.067 -13.461 -19.649 1.00 13.24 C ATOM 0 H THR A 8 -2.786 -11.829 -18.289 1.00 71.03 H new ATOM 0 HA THR A 8 -4.347 -14.320 -18.093 1.00 32.40 H new ATOM 0 HB THR A 8 -4.256 -13.468 -20.778 1.00 65.11 H new ATOM 0 HG1 THR A 8 -5.051 -11.274 -20.566 1.00 41.31 H new ATOM 0 HG21 THR A 8 -6.662 -13.036 -20.457 1.00 13.24 H new ATOM 0 HG22 THR A 8 -6.154 -14.547 -19.667 1.00 13.24 H new ATOM 0 HG23 THR A 8 -6.431 -13.084 -18.693 1.00 13.24 H new ATOM 121 N LYS A 9 -2.841 -15.703 -19.626 1.00 65.43 N ATOM 122 CA LYS A 9 -1.826 -16.563 -20.224 1.00 42.12 C ATOM 123 C LYS A 9 -1.645 -16.243 -21.705 1.00 12.24 C ATOM 124 O LYS A 9 -0.595 -16.518 -22.285 1.00 53.03 O ATOM 125 CB LYS A 9 -2.209 -18.035 -20.053 1.00 11.42 C ATOM 126 CG LYS A 9 -1.351 -18.986 -20.869 1.00 3.34 C ATOM 127 CD LYS A 9 -1.795 -20.428 -20.693 1.00 31.12 C ATOM 128 CE LYS A 9 -0.605 -21.370 -20.599 1.00 21.44 C ATOM 129 NZ LYS A 9 0.141 -21.452 -21.885 1.00 3.22 N ATOM 0 H LYS A 9 -3.741 -16.158 -19.471 1.00 65.43 H new ATOM 0 HA LYS A 9 -0.882 -16.378 -19.712 1.00 42.12 H new ATOM 0 HB2 LYS A 9 -2.131 -18.302 -18.999 1.00 11.42 H new ATOM 0 HB3 LYS A 9 -3.253 -18.165 -20.338 1.00 11.42 H new ATOM 0 HG2 LYS A 9 -1.406 -18.714 -21.923 1.00 3.34 H new ATOM 0 HG3 LYS A 9 -0.308 -18.886 -20.568 1.00 3.34 H new ATOM 0 HD2 LYS A 9 -2.402 -20.516 -19.792 1.00 31.12 H new ATOM 0 HD3 LYS A 9 -2.426 -20.720 -21.532 1.00 31.12 H new ATOM 0 HE2 LYS A 9 0.066 -21.029 -19.811 1.00 21.44 H new ATOM 0 HE3 LYS A 9 -0.950 -22.364 -20.316 1.00 21.44 H new ATOM 0 HZ1 LYS A 9 0.944 -22.104 -21.779 1.00 3.22 H new ATOM 0 HZ2 LYS A 9 -0.492 -21.801 -22.632 1.00 3.22 H new ATOM 0 HZ3 LYS A 9 0.493 -20.508 -22.143 1.00 3.22 H new ATOM 143 N SER A 10 -2.675 -15.659 -22.309 1.00 40.12 N ATOM 144 CA SER A 10 -2.630 -15.303 -23.723 1.00 32.43 C ATOM 145 C SER A 10 -1.931 -13.963 -23.924 1.00 5.32 C ATOM 146 O SER A 10 -1.060 -13.826 -24.784 1.00 12.32 O ATOM 147 CB SER A 10 -4.046 -15.245 -24.301 1.00 4.35 C ATOM 148 OG SER A 10 -4.797 -14.202 -23.704 1.00 41.53 O ATOM 0 H SER A 10 -3.550 -15.422 -21.842 1.00 40.12 H new ATOM 0 HA SER A 10 -2.062 -16.071 -24.248 1.00 32.43 H new ATOM 0 HB2 SER A 10 -3.996 -15.091 -25.379 1.00 4.35 H new ATOM 0 HB3 SER A 10 -4.548 -16.199 -24.138 1.00 4.35 H new ATOM 0 HG SER A 10 -5.697 -14.184 -24.091 1.00 41.53 H new ATOM 154 N LYS A 11 -2.317 -12.975 -23.124 1.00 14.12 N ATOM 155 CA LYS A 11 -1.728 -11.644 -23.211 1.00 12.13 C ATOM 156 C LYS A 11 -0.484 -11.541 -22.334 1.00 34.22 C ATOM 157 O LYS A 11 0.310 -10.613 -22.474 1.00 41.50 O ATOM 158 CB LYS A 11 -2.749 -10.583 -22.792 1.00 72.54 C ATOM 159 CG LYS A 11 -3.330 -9.804 -23.960 1.00 22.23 C ATOM 160 CD LYS A 11 -2.251 -9.047 -24.716 1.00 13.30 C ATOM 161 CE LYS A 11 -2.853 -8.053 -25.698 1.00 4.21 C ATOM 162 NZ LYS A 11 -2.247 -6.699 -25.558 1.00 35.43 N ATOM 0 H LYS A 11 -3.036 -13.071 -22.407 1.00 14.12 H new ATOM 0 HA LYS A 11 -1.437 -11.470 -24.247 1.00 12.13 H new ATOM 0 HB2 LYS A 11 -3.561 -11.066 -22.249 1.00 72.54 H new ATOM 0 HB3 LYS A 11 -2.274 -9.886 -22.102 1.00 72.54 H new ATOM 0 HG2 LYS A 11 -3.839 -10.489 -24.638 1.00 22.23 H new ATOM 0 HG3 LYS A 11 -4.080 -9.102 -23.594 1.00 22.23 H new ATOM 0 HD2 LYS A 11 -1.611 -8.519 -24.009 1.00 13.30 H new ATOM 0 HD3 LYS A 11 -1.618 -9.753 -25.253 1.00 13.30 H new ATOM 0 HE2 LYS A 11 -2.706 -8.413 -26.716 1.00 4.21 H new ATOM 0 HE3 LYS A 11 -3.929 -7.988 -25.536 1.00 4.21 H new ATOM 0 HZ1 LYS A 11 -2.919 -5.981 -25.898 1.00 35.43 H new ATOM 0 HZ2 LYS A 11 -2.025 -6.520 -24.558 1.00 35.43 H new ATOM 0 HZ3 LYS A 11 -1.374 -6.650 -26.121 1.00 35.43 H new ATOM 176 N ASN A 12 -0.322 -12.502 -21.430 1.00 62.33 N ATOM 177 CA ASN A 12 0.826 -12.520 -20.531 1.00 44.22 C ATOM 178 C ASN A 12 1.025 -11.156 -19.876 1.00 62.42 C ATOM 179 O ASN A 12 2.153 -10.747 -19.603 1.00 30.44 O ATOM 180 CB ASN A 12 2.091 -12.921 -21.293 1.00 70.32 C ATOM 181 CG ASN A 12 3.228 -13.304 -20.365 1.00 41.44 C ATOM 182 OD1 ASN A 12 3.156 -13.088 -19.155 1.00 70.15 O ATOM 183 ND2 ASN A 12 4.286 -13.874 -20.930 1.00 71.12 N ATOM 0 H ASN A 12 -0.971 -13.278 -21.301 1.00 62.33 H new ATOM 0 HA ASN A 12 0.632 -13.255 -19.749 1.00 44.22 H new ATOM 0 HB2 ASN A 12 1.865 -13.760 -21.951 1.00 70.32 H new ATOM 0 HB3 ASN A 12 2.407 -12.093 -21.928 1.00 70.32 H new ATOM 0 HD21 ASN A 12 5.082 -14.152 -20.357 1.00 71.12 H new ATOM 0 HD22 ASN A 12 4.302 -14.034 -21.937 1.00 71.12 H new ATOM 190 N GLU A 13 -0.079 -10.459 -19.627 1.00 42.23 N ATOM 191 CA GLU A 13 -0.025 -9.141 -19.004 1.00 61.45 C ATOM 192 C GLU A 13 -0.943 -9.077 -17.787 1.00 62.21 C ATOM 193 O GLU A 13 -2.066 -9.582 -17.815 1.00 3.14 O ATOM 194 CB GLU A 13 -0.420 -8.060 -20.012 1.00 41.22 C ATOM 195 CG GLU A 13 -1.922 -7.881 -20.155 1.00 41.34 C ATOM 196 CD GLU A 13 -2.328 -7.454 -21.553 1.00 20.32 C ATOM 197 OE1 GLU A 13 -1.456 -6.961 -22.299 1.00 10.03 O ATOM 198 OE2 GLU A 13 -3.517 -7.613 -21.900 1.00 64.34 O ATOM 0 H GLU A 13 -1.021 -10.784 -19.847 1.00 42.23 H new ATOM 0 HA GLU A 13 0.999 -8.964 -18.675 1.00 61.45 H new ATOM 0 HB2 GLU A 13 0.023 -7.112 -19.707 1.00 41.22 H new ATOM 0 HB3 GLU A 13 0.002 -8.311 -20.985 1.00 41.22 H new ATOM 0 HG2 GLU A 13 -2.421 -8.817 -19.906 1.00 41.34 H new ATOM 0 HG3 GLU A 13 -2.265 -7.136 -19.437 1.00 41.34 H new ATOM 205 N CYS A 14 -0.457 -8.454 -16.719 1.00 44.52 N ATOM 206 CA CYS A 14 -1.231 -8.323 -15.491 1.00 23.23 C ATOM 207 C CYS A 14 -1.937 -6.972 -15.434 1.00 2.45 C ATOM 208 O CYS A 14 -1.455 -5.983 -15.986 1.00 42.41 O ATOM 209 CB CYS A 14 -0.322 -8.488 -14.271 1.00 32.42 C ATOM 210 SG CYS A 14 -1.178 -9.101 -12.784 1.00 60.30 S ATOM 0 H CYS A 14 0.471 -8.031 -16.679 1.00 44.52 H new ATOM 0 HA CYS A 14 -1.987 -9.108 -15.482 1.00 23.23 H new ATOM 0 HB2 CYS A 14 0.485 -9.176 -14.523 1.00 32.42 H new ATOM 0 HB3 CYS A 14 0.139 -7.527 -14.042 1.00 32.42 H new ATOM 215 N LYS A 15 -3.082 -6.937 -14.761 1.00 11.21 N ATOM 216 CA LYS A 15 -3.855 -5.708 -14.629 1.00 14.22 C ATOM 217 C LYS A 15 -4.011 -5.318 -13.162 1.00 40.24 C ATOM 218 O LYS A 15 -4.499 -6.103 -12.350 1.00 23.45 O ATOM 219 CB LYS A 15 -5.234 -5.877 -15.272 1.00 1.43 C ATOM 220 CG LYS A 15 -5.194 -5.942 -16.789 1.00 23.44 C ATOM 221 CD LYS A 15 -6.013 -4.827 -17.417 1.00 64.40 C ATOM 222 CE LYS A 15 -7.477 -5.218 -17.550 1.00 65.01 C ATOM 223 NZ LYS A 15 -7.740 -5.958 -18.815 1.00 54.22 N ATOM 0 H LYS A 15 -3.495 -7.746 -14.298 1.00 11.21 H new ATOM 0 HA LYS A 15 -3.316 -4.912 -15.143 1.00 14.22 H new ATOM 0 HB2 LYS A 15 -5.695 -6.788 -14.890 1.00 1.43 H new ATOM 0 HB3 LYS A 15 -5.871 -5.046 -14.969 1.00 1.43 H new ATOM 0 HG2 LYS A 15 -4.161 -5.872 -17.130 1.00 23.44 H new ATOM 0 HG3 LYS A 15 -5.575 -6.907 -17.123 1.00 23.44 H new ATOM 0 HD2 LYS A 15 -5.930 -3.926 -16.809 1.00 64.40 H new ATOM 0 HD3 LYS A 15 -5.609 -4.587 -18.400 1.00 64.40 H new ATOM 0 HE2 LYS A 15 -7.766 -5.837 -16.700 1.00 65.01 H new ATOM 0 HE3 LYS A 15 -8.097 -4.322 -17.518 1.00 65.01 H new ATOM 0 HZ1 LYS A 15 -8.748 -6.207 -18.868 1.00 54.22 H new ATOM 0 HZ2 LYS A 15 -7.488 -5.359 -19.627 1.00 54.22 H new ATOM 0 HZ3 LYS A 15 -7.168 -6.826 -18.835 1.00 54.22 H new ATOM 237 N TYR A 16 -3.595 -4.100 -12.832 1.00 31.44 N ATOM 238 CA TYR A 16 -3.688 -3.607 -11.463 1.00 4.13 C ATOM 239 C TYR A 16 -4.091 -2.136 -11.440 1.00 44.41 C ATOM 240 O TYR A 16 -4.007 -1.440 -12.453 1.00 24.42 O ATOM 241 CB TYR A 16 -2.352 -3.793 -10.740 1.00 53.50 C ATOM 242 CG TYR A 16 -1.223 -2.984 -11.337 1.00 61.15 C ATOM 243 CD1 TYR A 16 -0.990 -1.675 -10.934 1.00 63.30 C ATOM 244 CD2 TYR A 16 -0.388 -3.530 -12.305 1.00 52.11 C ATOM 245 CE1 TYR A 16 0.041 -0.933 -11.478 1.00 15.01 C ATOM 246 CE2 TYR A 16 0.646 -2.795 -12.853 1.00 75.44 C ATOM 247 CZ TYR A 16 0.855 -1.497 -12.437 1.00 24.40 C ATOM 248 OH TYR A 16 1.884 -0.762 -12.980 1.00 53.32 O ATOM 0 H TYR A 16 -3.191 -3.437 -13.493 1.00 31.44 H new ATOM 0 HA TYR A 16 -4.456 -4.183 -10.947 1.00 4.13 H new ATOM 0 HB2 TYR A 16 -2.473 -3.515 -9.693 1.00 53.50 H new ATOM 0 HB3 TYR A 16 -2.081 -4.849 -10.760 1.00 53.50 H new ATOM 0 HD1 TYR A 16 -1.625 -1.230 -10.183 1.00 63.30 H new ATOM 0 HD2 TYR A 16 -0.550 -4.546 -12.634 1.00 52.11 H new ATOM 0 HE1 TYR A 16 0.208 0.083 -11.154 1.00 15.01 H new ATOM 0 HE2 TYR A 16 1.287 -3.235 -13.603 1.00 75.44 H new ATOM 0 HH TYR A 16 2.362 -1.306 -13.640 1.00 53.32 H new ATOM 258 N LYS A 17 -4.528 -1.667 -10.276 1.00 55.25 N ATOM 259 CA LYS A 17 -4.943 -0.278 -10.118 1.00 35.11 C ATOM 260 C LYS A 17 -3.966 0.484 -9.229 1.00 65.03 C ATOM 261 O LYS A 17 -3.409 -0.072 -8.283 1.00 73.25 O ATOM 262 CB LYS A 17 -6.351 -0.210 -9.521 1.00 0.20 C ATOM 263 CG LYS A 17 -7.391 0.348 -10.477 1.00 42.41 C ATOM 264 CD LYS A 17 -8.765 0.412 -9.831 1.00 43.53 C ATOM 265 CE LYS A 17 -9.579 -0.837 -10.129 1.00 31.34 C ATOM 266 NZ LYS A 17 -11.043 -0.568 -10.090 1.00 11.53 N ATOM 0 H LYS A 17 -4.604 -2.229 -9.428 1.00 55.25 H new ATOM 0 HA LYS A 17 -4.949 0.188 -11.104 1.00 35.11 H new ATOM 0 HB2 LYS A 17 -6.654 -1.210 -9.211 1.00 0.20 H new ATOM 0 HB3 LYS A 17 -6.326 0.408 -8.623 1.00 0.20 H new ATOM 0 HG2 LYS A 17 -7.092 1.346 -10.799 1.00 42.41 H new ATOM 0 HG3 LYS A 17 -7.437 -0.275 -11.370 1.00 42.41 H new ATOM 0 HD2 LYS A 17 -8.656 0.528 -8.753 1.00 43.53 H new ATOM 0 HD3 LYS A 17 -9.298 1.291 -10.194 1.00 43.53 H new ATOM 0 HE2 LYS A 17 -9.307 -1.222 -11.112 1.00 31.34 H new ATOM 0 HE3 LYS A 17 -9.333 -1.612 -9.404 1.00 31.34 H new ATOM 0 HZ1 LYS A 17 -11.563 -1.444 -10.298 1.00 11.53 H new ATOM 0 HZ2 LYS A 17 -11.308 -0.225 -9.145 1.00 11.53 H new ATOM 0 HZ3 LYS A 17 -11.282 0.153 -10.800 1.00 11.53 H new ATOM 280 N ASN A 18 -3.762 1.760 -9.540 1.00 11.24 N ATOM 281 CA ASN A 18 -2.852 2.599 -8.768 1.00 63.41 C ATOM 282 C ASN A 18 -3.612 3.404 -7.719 1.00 4.42 C ATOM 283 O ASN A 18 -4.812 3.213 -7.524 1.00 51.30 O ATOM 284 CB ASN A 18 -2.085 3.543 -9.696 1.00 10.20 C ATOM 285 CG ASN A 18 -2.176 3.125 -11.151 1.00 34.13 C ATOM 286 OD1 ASN A 18 -1.695 2.058 -11.533 1.00 35.02 O ATOM 287 ND2 ASN A 18 -2.796 3.966 -11.970 1.00 40.33 N ATOM 0 H ASN A 18 -4.214 2.236 -10.321 1.00 11.24 H new ATOM 0 HA ASN A 18 -2.143 1.948 -8.256 1.00 63.41 H new ATOM 0 HB2 ASN A 18 -2.477 4.554 -9.586 1.00 10.20 H new ATOM 0 HB3 ASN A 18 -1.038 3.573 -9.394 1.00 10.20 H new ATOM 0 HD21 ASN A 18 -2.889 3.739 -12.960 1.00 40.33 H new ATOM 0 HD22 ASN A 18 -3.180 4.840 -11.609 1.00 40.33 H new ATOM 294 N ASP A 19 -2.904 4.306 -7.046 1.00 72.45 N ATOM 295 CA ASP A 19 -3.512 5.142 -6.018 1.00 3.20 C ATOM 296 C ASP A 19 -4.465 6.159 -6.638 1.00 32.12 C ATOM 297 O ASP A 19 -5.282 6.763 -5.943 1.00 23.33 O ATOM 298 CB ASP A 19 -2.430 5.864 -5.213 1.00 21.22 C ATOM 299 CG ASP A 19 -2.840 6.098 -3.772 1.00 40.12 C ATOM 300 OD1 ASP A 19 -3.467 5.195 -3.180 1.00 0.21 O ATOM 301 OD2 ASP A 19 -2.535 7.185 -3.237 1.00 63.32 O ATOM 0 H ASP A 19 -1.909 4.476 -7.194 1.00 72.45 H new ATOM 0 HA ASP A 19 -4.082 4.497 -5.350 1.00 3.20 H new ATOM 0 HB2 ASP A 19 -1.512 5.277 -5.236 1.00 21.22 H new ATOM 0 HB3 ASP A 19 -2.208 6.821 -5.685 1.00 21.22 H new ATOM 306 N ALA A 20 -4.355 6.344 -7.949 1.00 65.52 N ATOM 307 CA ALA A 20 -5.207 7.286 -8.663 1.00 12.24 C ATOM 308 C ALA A 20 -6.495 6.617 -9.129 1.00 74.33 C ATOM 309 O ALA A 20 -7.382 7.269 -9.678 1.00 51.42 O ATOM 310 CB ALA A 20 -4.460 7.881 -9.847 1.00 54.41 C ATOM 0 H ALA A 20 -3.683 5.853 -8.539 1.00 65.52 H new ATOM 0 HA ALA A 20 -5.474 8.089 -7.976 1.00 12.24 H new ATOM 0 HB1 ALA A 20 -5.109 8.583 -10.371 1.00 54.41 H new ATOM 0 HB2 ALA A 20 -3.572 8.404 -9.492 1.00 54.41 H new ATOM 0 HB3 ALA A 20 -4.163 7.083 -10.528 1.00 54.41 H new ATOM 316 N GLY A 21 -6.591 5.309 -8.908 1.00 15.14 N ATOM 317 CA GLY A 21 -7.775 4.573 -9.313 1.00 2.14 C ATOM 318 C GLY A 21 -7.786 4.265 -10.797 1.00 31.33 C ATOM 319 O GLY A 21 -8.732 3.665 -11.307 1.00 34.30 O ATOM 0 H GLY A 21 -5.870 4.746 -8.456 1.00 15.14 H new ATOM 0 HA2 GLY A 21 -7.829 3.641 -8.751 1.00 2.14 H new ATOM 0 HA3 GLY A 21 -8.663 5.151 -9.058 1.00 2.14 H new ATOM 323 N LYS A 22 -6.732 4.677 -11.493 1.00 53.11 N ATOM 324 CA LYS A 22 -6.623 4.443 -12.928 1.00 74.50 C ATOM 325 C LYS A 22 -6.097 3.039 -13.211 1.00 41.35 C ATOM 326 O LYS A 22 -5.094 2.615 -12.638 1.00 22.24 O ATOM 327 CB LYS A 22 -5.702 5.483 -13.567 1.00 44.43 C ATOM 328 CG LYS A 22 -6.113 6.917 -13.281 1.00 42.44 C ATOM 329 CD LYS A 22 -4.942 7.874 -13.432 1.00 63.11 C ATOM 330 CE LYS A 22 -4.733 8.274 -14.884 1.00 44.45 C ATOM 331 NZ LYS A 22 -5.744 9.269 -15.337 1.00 10.54 N ATOM 0 H LYS A 22 -5.940 5.175 -11.086 1.00 53.11 H new ATOM 0 HA LYS A 22 -7.618 4.534 -13.363 1.00 74.50 H new ATOM 0 HB2 LYS A 22 -4.685 5.326 -13.206 1.00 44.43 H new ATOM 0 HB3 LYS A 22 -5.685 5.327 -14.646 1.00 44.43 H new ATOM 0 HG2 LYS A 22 -6.913 7.210 -13.961 1.00 42.44 H new ATOM 0 HG3 LYS A 22 -6.513 6.987 -12.269 1.00 42.44 H new ATOM 0 HD2 LYS A 22 -5.119 8.765 -12.830 1.00 63.11 H new ATOM 0 HD3 LYS A 22 -4.036 7.405 -13.049 1.00 63.11 H new ATOM 0 HE2 LYS A 22 -3.733 8.691 -15.005 1.00 44.45 H new ATOM 0 HE3 LYS A 22 -4.787 7.388 -15.516 1.00 44.45 H new ATOM 0 HZ1 LYS A 22 -5.480 9.629 -16.276 1.00 10.54 H new ATOM 0 HZ2 LYS A 22 -6.678 8.815 -15.391 1.00 10.54 H new ATOM 0 HZ3 LYS A 22 -5.781 10.058 -14.661 1.00 10.54 H new ATOM 345 N ASP A 23 -6.779 2.325 -14.100 1.00 64.01 N ATOM 346 CA ASP A 23 -6.378 0.970 -14.462 1.00 3.24 C ATOM 347 C ASP A 23 -5.020 0.973 -15.157 1.00 61.40 C ATOM 348 O ASP A 23 -4.841 1.616 -16.191 1.00 44.45 O ATOM 349 CB ASP A 23 -7.429 0.330 -15.370 1.00 24.33 C ATOM 350 CG ASP A 23 -8.756 0.128 -14.666 1.00 72.30 C ATOM 351 OD1 ASP A 23 -8.746 -0.161 -13.451 1.00 11.43 O ATOM 352 OD2 ASP A 23 -9.805 0.259 -15.330 1.00 72.23 O ATOM 0 H ASP A 23 -7.612 2.662 -14.583 1.00 64.01 H new ATOM 0 HA ASP A 23 -6.296 0.384 -13.546 1.00 3.24 H new ATOM 0 HB2 ASP A 23 -7.579 0.959 -16.247 1.00 24.33 H new ATOM 0 HB3 ASP A 23 -7.060 -0.632 -15.726 1.00 24.33 H new ATOM 357 N THR A 24 -4.065 0.249 -14.582 1.00 24.23 N ATOM 358 CA THR A 24 -2.723 0.169 -15.144 1.00 44.12 C ATOM 359 C THR A 24 -2.298 -1.280 -15.351 1.00 73.41 C ATOM 360 O THR A 24 -2.102 -2.024 -14.389 1.00 42.54 O ATOM 361 CB THR A 24 -1.692 0.870 -14.239 1.00 65.33 C ATOM 362 OG1 THR A 24 -2.022 2.256 -14.102 1.00 51.22 O ATOM 363 CG2 THR A 24 -0.288 0.732 -14.810 1.00 73.23 C ATOM 0 H THR A 24 -4.197 -0.291 -13.727 1.00 24.23 H new ATOM 0 HA THR A 24 -2.754 0.677 -16.108 1.00 44.12 H new ATOM 0 HB THR A 24 -1.718 0.392 -13.260 1.00 65.33 H new ATOM 0 HG1 THR A 24 -1.277 2.729 -13.675 1.00 51.22 H new ATOM 0 HG21 THR A 24 0.423 1.235 -14.154 1.00 73.23 H new ATOM 0 HG22 THR A 24 -0.028 -0.324 -14.885 1.00 73.23 H new ATOM 0 HG23 THR A 24 -0.252 1.186 -15.800 1.00 73.23 H new ATOM 371 N PHE A 25 -2.158 -1.677 -16.612 1.00 0.23 N ATOM 372 CA PHE A 25 -1.757 -3.039 -16.945 1.00 1.42 C ATOM 373 C PHE A 25 -0.359 -3.060 -17.556 1.00 2.22 C ATOM 374 O PHE A 25 0.066 -2.095 -18.193 1.00 22.53 O ATOM 375 CB PHE A 25 -2.760 -3.665 -17.916 1.00 24.32 C ATOM 376 CG PHE A 25 -3.167 -2.747 -19.033 1.00 24.14 C ATOM 377 CD1 PHE A 25 -2.422 -2.681 -20.199 1.00 61.43 C ATOM 378 CD2 PHE A 25 -4.294 -1.950 -18.916 1.00 61.11 C ATOM 379 CE1 PHE A 25 -2.794 -1.837 -21.228 1.00 41.31 C ATOM 380 CE2 PHE A 25 -4.671 -1.104 -19.942 1.00 10.32 C ATOM 381 CZ PHE A 25 -3.920 -1.048 -21.100 1.00 14.13 C ATOM 0 H PHE A 25 -2.316 -1.075 -17.420 1.00 0.23 H new ATOM 0 HA PHE A 25 -1.741 -3.622 -16.024 1.00 1.42 H new ATOM 0 HB2 PHE A 25 -2.326 -4.570 -18.340 1.00 24.32 H new ATOM 0 HB3 PHE A 25 -3.649 -3.967 -17.363 1.00 24.32 H new ATOM 0 HD1 PHE A 25 -1.541 -3.296 -20.305 1.00 61.43 H new ATOM 0 HD2 PHE A 25 -4.885 -1.990 -18.013 1.00 61.11 H new ATOM 0 HE1 PHE A 25 -2.204 -1.794 -22.132 1.00 41.31 H new ATOM 0 HE2 PHE A 25 -5.552 -0.487 -19.838 1.00 10.32 H new ATOM 0 HZ PHE A 25 -4.213 -0.389 -21.904 1.00 14.13 H new ATOM 391 N ILE A 26 0.351 -4.165 -17.356 1.00 72.33 N ATOM 392 CA ILE A 26 1.700 -4.313 -17.888 1.00 1.35 C ATOM 393 C ILE A 26 1.974 -5.755 -18.301 1.00 13.31 C ATOM 394 O ILE A 26 1.447 -6.694 -17.704 1.00 62.22 O ATOM 395 CB ILE A 26 2.761 -3.875 -16.860 1.00 54.00 C ATOM 396 CG1 ILE A 26 4.142 -3.814 -17.515 1.00 1.11 C ATOM 397 CG2 ILE A 26 2.773 -4.827 -15.673 1.00 54.31 C ATOM 398 CD1 ILE A 26 4.220 -2.842 -18.671 1.00 3.41 C ATOM 0 H ILE A 26 0.014 -4.971 -16.829 1.00 72.33 H new ATOM 0 HA ILE A 26 1.766 -3.668 -18.764 1.00 1.35 H new ATOM 0 HB ILE A 26 2.507 -2.879 -16.499 1.00 54.00 H new ATOM 0 HG12 ILE A 26 4.879 -3.532 -16.763 1.00 1.11 H new ATOM 0 HG13 ILE A 26 4.412 -4.809 -17.869 1.00 1.11 H new ATOM 0 HG21 ILE A 26 3.528 -4.504 -14.956 1.00 54.31 H new ATOM 0 HG22 ILE A 26 1.793 -4.825 -15.195 1.00 54.31 H new ATOM 0 HG23 ILE A 26 3.007 -5.835 -16.017 1.00 54.31 H new ATOM 0 HD11 ILE A 26 5.228 -2.851 -19.087 1.00 3.41 H new ATOM 0 HD12 ILE A 26 3.507 -3.135 -19.441 1.00 3.41 H new ATOM 0 HD13 ILE A 26 3.982 -1.838 -18.319 1.00 3.41 H new ATOM 410 N LYS A 27 2.803 -5.924 -19.326 1.00 14.55 N ATOM 411 CA LYS A 27 3.150 -7.251 -19.818 1.00 43.04 C ATOM 412 C LYS A 27 4.292 -7.852 -19.005 1.00 1.35 C ATOM 413 O LYS A 27 5.171 -7.135 -18.526 1.00 45.53 O ATOM 414 CB LYS A 27 3.544 -7.182 -21.296 1.00 21.14 C ATOM 415 CG LYS A 27 4.209 -5.874 -21.688 1.00 11.15 C ATOM 416 CD LYS A 27 5.431 -5.591 -20.830 1.00 41.23 C ATOM 417 CE LYS A 27 6.286 -4.484 -21.427 1.00 43.33 C ATOM 418 NZ LYS A 27 7.738 -4.717 -21.193 1.00 63.24 N ATOM 0 H LYS A 27 3.247 -5.158 -19.832 1.00 14.55 H new ATOM 0 HA LYS A 27 2.275 -7.891 -19.710 1.00 43.04 H new ATOM 0 HB2 LYS A 27 4.221 -8.006 -21.522 1.00 21.14 H new ATOM 0 HB3 LYS A 27 2.653 -7.325 -21.908 1.00 21.14 H new ATOM 0 HG2 LYS A 27 4.501 -5.913 -22.737 1.00 11.15 H new ATOM 0 HG3 LYS A 27 3.495 -5.057 -21.587 1.00 11.15 H new ATOM 0 HD2 LYS A 27 5.114 -5.307 -19.826 1.00 41.23 H new ATOM 0 HD3 LYS A 27 6.026 -6.499 -20.731 1.00 41.23 H new ATOM 0 HE2 LYS A 27 6.097 -4.417 -22.498 1.00 43.33 H new ATOM 0 HE3 LYS A 27 5.997 -3.527 -20.992 1.00 43.33 H new ATOM 0 HZ1 LYS A 27 8.287 -3.941 -21.615 1.00 63.24 H new ATOM 0 HZ2 LYS A 27 7.923 -4.756 -20.170 1.00 63.24 H new ATOM 0 HZ3 LYS A 27 8.020 -5.618 -21.630 1.00 63.24 H new ATOM 432 N CYS A 28 4.273 -9.172 -18.852 1.00 44.41 N ATOM 433 CA CYS A 28 5.307 -9.869 -18.097 1.00 62.43 C ATOM 434 C CYS A 28 6.309 -10.536 -19.035 1.00 61.25 C ATOM 435 O CYS A 28 6.021 -10.807 -20.201 1.00 75.23 O ATOM 436 CB CYS A 28 4.677 -10.917 -17.178 1.00 21.41 C ATOM 437 SG CYS A 28 4.565 -10.405 -15.433 1.00 65.23 S ATOM 0 H CYS A 28 3.553 -9.780 -19.241 1.00 44.41 H new ATOM 0 HA CYS A 28 5.837 -9.134 -17.491 1.00 62.43 H new ATOM 0 HB2 CYS A 28 3.676 -11.150 -17.542 1.00 21.41 H new ATOM 0 HB3 CYS A 28 5.260 -11.836 -17.239 1.00 21.41 H new ATOM 442 N PRO A 29 7.516 -10.808 -18.516 1.00 54.12 N ATOM 443 CA PRO A 29 8.585 -11.447 -19.289 1.00 54.13 C ATOM 444 C PRO A 29 8.281 -12.909 -19.600 1.00 52.53 C ATOM 445 O PRO A 29 7.540 -13.568 -18.871 1.00 73.34 O ATOM 446 CB PRO A 29 9.802 -11.338 -18.368 1.00 63.12 C ATOM 447 CG PRO A 29 9.232 -11.250 -16.995 1.00 32.42 C ATOM 448 CD PRO A 29 7.929 -10.513 -17.134 1.00 51.40 C ATOM 0 HA PRO A 29 8.725 -10.973 -20.261 1.00 54.13 H new ATOM 0 HB2 PRO A 29 10.455 -12.205 -18.471 1.00 63.12 H new ATOM 0 HB3 PRO A 29 10.400 -10.458 -18.605 1.00 63.12 H new ATOM 0 HG2 PRO A 29 9.076 -12.243 -16.573 1.00 32.42 H new ATOM 0 HG3 PRO A 29 9.910 -10.722 -16.324 1.00 32.42 H new ATOM 0 HD2 PRO A 29 7.191 -10.861 -16.411 1.00 51.40 H new ATOM 0 HD3 PRO A 29 8.054 -9.442 -16.972 1.00 51.40 H new ATOM 456 N LYS A 30 8.858 -13.410 -20.687 1.00 42.30 N ATOM 457 CA LYS A 30 8.651 -14.794 -21.094 1.00 62.34 C ATOM 458 C LYS A 30 9.665 -15.716 -20.424 1.00 35.25 C ATOM 459 O LYS A 30 9.771 -16.893 -20.768 1.00 32.53 O ATOM 460 CB LYS A 30 8.759 -14.921 -22.616 1.00 21.53 C ATOM 461 CG LYS A 30 7.436 -14.733 -23.337 1.00 40.52 C ATOM 462 CD LYS A 30 7.503 -15.242 -24.767 1.00 41.44 C ATOM 463 CE LYS A 30 6.414 -14.624 -25.631 1.00 11.44 C ATOM 464 NZ LYS A 30 6.072 -15.487 -26.795 1.00 21.03 N ATOM 0 H LYS A 30 9.473 -12.877 -21.302 1.00 42.30 H new ATOM 0 HA LYS A 30 7.651 -15.093 -20.780 1.00 62.34 H new ATOM 0 HB2 LYS A 30 9.472 -14.183 -22.984 1.00 21.53 H new ATOM 0 HB3 LYS A 30 9.161 -15.904 -22.863 1.00 21.53 H new ATOM 0 HG2 LYS A 30 6.649 -15.261 -22.798 1.00 40.52 H new ATOM 0 HG3 LYS A 30 7.168 -13.676 -23.338 1.00 40.52 H new ATOM 0 HD2 LYS A 30 8.480 -15.011 -25.191 1.00 41.44 H new ATOM 0 HD3 LYS A 30 7.402 -16.327 -24.773 1.00 41.44 H new ATOM 0 HE2 LYS A 30 5.522 -14.459 -25.027 1.00 11.44 H new ATOM 0 HE3 LYS A 30 6.743 -13.648 -25.987 1.00 11.44 H new ATOM 0 HZ1 LYS A 30 5.326 -15.031 -27.358 1.00 21.03 H new ATOM 0 HZ2 LYS A 30 6.917 -15.624 -27.385 1.00 21.03 H new ATOM 0 HZ3 LYS A 30 5.733 -16.410 -26.455 1.00 21.03 H new ATOM 478 N PHE A 31 10.406 -15.174 -19.463 1.00 42.25 N ATOM 479 CA PHE A 31 11.411 -15.948 -18.744 1.00 33.12 C ATOM 480 C PHE A 31 10.758 -16.849 -17.700 1.00 33.21 C ATOM 481 O PHE A 31 9.614 -16.628 -17.301 1.00 41.12 O ATOM 482 CB PHE A 31 12.418 -15.015 -18.070 1.00 3.44 C ATOM 483 CG PHE A 31 13.398 -14.398 -19.027 1.00 30.22 C ATOM 484 CD1 PHE A 31 14.304 -15.188 -19.716 1.00 0.01 C ATOM 485 CD2 PHE A 31 13.413 -13.029 -19.237 1.00 41.31 C ATOM 486 CE1 PHE A 31 15.207 -14.624 -20.598 1.00 13.02 C ATOM 487 CE2 PHE A 31 14.313 -12.459 -20.118 1.00 30.11 C ATOM 488 CZ PHE A 31 15.212 -13.258 -20.798 1.00 53.52 C ATOM 0 H PHE A 31 10.329 -14.202 -19.164 1.00 42.25 H new ATOM 0 HA PHE A 31 11.934 -16.576 -19.465 1.00 33.12 H new ATOM 0 HB2 PHE A 31 11.877 -14.221 -17.554 1.00 3.44 H new ATOM 0 HB3 PHE A 31 12.966 -15.573 -17.311 1.00 3.44 H new ATOM 0 HD1 PHE A 31 14.305 -16.257 -19.562 1.00 0.01 H new ATOM 0 HD2 PHE A 31 12.714 -12.400 -18.706 1.00 41.31 H new ATOM 0 HE1 PHE A 31 15.907 -15.251 -21.130 1.00 13.02 H new ATOM 0 HE2 PHE A 31 14.313 -11.390 -20.275 1.00 30.11 H new ATOM 0 HZ PHE A 31 15.918 -12.815 -21.485 1.00 53.52 H new ATOM 498 N ASP A 32 11.492 -17.866 -17.262 1.00 43.21 N ATOM 499 CA ASP A 32 10.986 -18.801 -16.264 1.00 61.02 C ATOM 500 C ASP A 32 10.919 -18.145 -14.889 1.00 5.32 C ATOM 501 O ASP A 32 10.246 -18.640 -13.986 1.00 25.00 O ATOM 502 CB ASP A 32 11.872 -20.047 -16.206 1.00 54.23 C ATOM 503 CG ASP A 32 11.581 -21.016 -17.335 1.00 65.31 C ATOM 504 OD1 ASP A 32 10.468 -20.956 -17.899 1.00 4.45 O ATOM 505 OD2 ASP A 32 12.468 -21.835 -17.656 1.00 32.33 O ATOM 0 H ASP A 32 12.440 -18.064 -17.583 1.00 43.21 H new ATOM 0 HA ASP A 32 9.978 -19.095 -16.556 1.00 61.02 H new ATOM 0 HB2 ASP A 32 12.919 -19.747 -16.249 1.00 54.23 H new ATOM 0 HB3 ASP A 32 11.724 -20.551 -15.251 1.00 54.23 H new ATOM 510 N ASN A 33 11.623 -17.028 -14.737 1.00 44.40 N ATOM 511 CA ASN A 33 11.645 -16.304 -13.471 1.00 24.11 C ATOM 512 C ASN A 33 10.282 -15.688 -13.173 1.00 1.32 C ATOM 513 O ASN A 33 9.874 -15.585 -12.016 1.00 20.13 O ATOM 514 CB ASN A 33 12.716 -15.211 -13.503 1.00 32.34 C ATOM 515 CG ASN A 33 13.058 -14.696 -12.118 1.00 34.32 C ATOM 516 OD1 ASN A 33 13.975 -15.196 -11.466 1.00 71.24 O ATOM 517 ND2 ASN A 33 12.319 -13.692 -11.661 1.00 53.22 N ATOM 0 H ASN A 33 12.186 -16.604 -15.475 1.00 44.40 H new ATOM 0 HA ASN A 33 11.884 -17.014 -12.679 1.00 24.11 H new ATOM 0 HB2 ASN A 33 13.617 -15.603 -13.975 1.00 32.34 H new ATOM 0 HB3 ASN A 33 12.368 -14.383 -14.120 1.00 32.34 H new ATOM 0 HD21 ASN A 33 12.502 -13.305 -10.735 1.00 53.22 H new ATOM 0 HD22 ASN A 33 11.569 -13.308 -12.236 1.00 53.22 H new ATOM 524 N LYS A 34 9.581 -15.279 -14.225 1.00 10.12 N ATOM 525 CA LYS A 34 8.262 -14.674 -14.078 1.00 64.20 C ATOM 526 C LYS A 34 7.462 -14.794 -15.371 1.00 32.22 C ATOM 527 O LYS A 34 7.896 -14.334 -16.427 1.00 72.32 O ATOM 528 CB LYS A 34 8.395 -13.202 -13.683 1.00 1.33 C ATOM 529 CG LYS A 34 7.665 -12.849 -12.398 1.00 45.32 C ATOM 530 CD LYS A 34 8.637 -12.575 -11.262 1.00 51.23 C ATOM 531 CE LYS A 34 9.468 -11.329 -11.528 1.00 12.23 C ATOM 532 NZ LYS A 34 10.260 -10.925 -10.333 1.00 31.41 N ATOM 0 H LYS A 34 9.904 -15.355 -15.189 1.00 10.12 H new ATOM 0 HA LYS A 34 7.730 -15.208 -13.291 1.00 64.20 H new ATOM 0 HB2 LYS A 34 9.451 -12.959 -13.569 1.00 1.33 H new ATOM 0 HB3 LYS A 34 8.010 -12.581 -14.492 1.00 1.33 H new ATOM 0 HG2 LYS A 34 7.040 -11.971 -12.563 1.00 45.32 H new ATOM 0 HG3 LYS A 34 7.000 -13.667 -12.120 1.00 45.32 H new ATOM 0 HD2 LYS A 34 8.084 -12.453 -10.330 1.00 51.23 H new ATOM 0 HD3 LYS A 34 9.297 -13.433 -11.131 1.00 51.23 H new ATOM 0 HE2 LYS A 34 10.142 -11.514 -12.365 1.00 12.23 H new ATOM 0 HE3 LYS A 34 8.811 -10.510 -11.822 1.00 12.23 H new ATOM 0 HZ1 LYS A 34 10.550 -9.931 -10.429 1.00 31.41 H new ATOM 0 HZ2 LYS A 34 9.679 -11.035 -9.478 1.00 31.41 H new ATOM 0 HZ3 LYS A 34 11.105 -11.526 -10.257 1.00 31.41 H new ATOM 546 N LYS A 35 6.290 -15.414 -15.280 1.00 51.13 N ATOM 547 CA LYS A 35 5.426 -15.592 -16.442 1.00 24.25 C ATOM 548 C LYS A 35 4.033 -16.046 -16.019 1.00 30.52 C ATOM 549 O LYS A 35 3.808 -16.399 -14.860 1.00 45.24 O ATOM 550 CB LYS A 35 6.037 -16.613 -17.405 1.00 12.13 C ATOM 551 CG LYS A 35 6.094 -18.022 -16.841 1.00 60.33 C ATOM 552 CD LYS A 35 6.224 -19.059 -17.945 1.00 12.04 C ATOM 553 CE LYS A 35 7.489 -19.888 -17.785 1.00 1.24 C ATOM 554 NZ LYS A 35 7.362 -21.225 -18.428 1.00 54.42 N ATOM 0 H LYS A 35 5.916 -15.802 -14.414 1.00 51.13 H new ATOM 0 HA LYS A 35 5.337 -14.631 -16.949 1.00 24.25 H new ATOM 0 HB2 LYS A 35 5.456 -16.623 -18.327 1.00 12.13 H new ATOM 0 HB3 LYS A 35 7.046 -16.294 -17.667 1.00 12.13 H new ATOM 0 HG2 LYS A 35 6.939 -18.108 -16.158 1.00 60.33 H new ATOM 0 HG3 LYS A 35 5.193 -18.219 -16.259 1.00 60.33 H new ATOM 0 HD2 LYS A 35 5.354 -19.715 -17.933 1.00 12.04 H new ATOM 0 HD3 LYS A 35 6.235 -18.561 -18.914 1.00 12.04 H new ATOM 0 HE2 LYS A 35 8.331 -19.353 -18.223 1.00 1.24 H new ATOM 0 HE3 LYS A 35 7.708 -20.014 -16.725 1.00 1.24 H new ATOM 0 HZ1 LYS A 35 8.302 -21.663 -18.508 1.00 54.42 H new ATOM 0 HZ2 LYS A 35 6.746 -21.831 -17.850 1.00 54.42 H new ATOM 0 HZ3 LYS A 35 6.949 -21.116 -19.376 1.00 54.42 H new ATOM 568 N CYS A 36 3.100 -16.037 -16.965 1.00 62.41 N ATOM 569 CA CYS A 36 1.729 -16.449 -16.692 1.00 33.33 C ATOM 570 C CYS A 36 1.495 -17.890 -17.136 1.00 32.43 C ATOM 571 O CYS A 36 1.648 -18.223 -18.312 1.00 14.24 O ATOM 572 CB CYS A 36 0.743 -15.519 -17.402 1.00 4.10 C ATOM 573 SG CYS A 36 0.672 -13.838 -16.703 1.00 64.04 S ATOM 0 H CYS A 36 3.269 -15.748 -17.929 1.00 62.41 H new ATOM 0 HA CYS A 36 1.566 -16.388 -15.616 1.00 33.33 H new ATOM 0 HB2 CYS A 36 1.017 -15.452 -18.455 1.00 4.10 H new ATOM 0 HB3 CYS A 36 -0.252 -15.961 -17.359 1.00 4.10 H new ATOM 578 N THR A 37 1.123 -18.743 -16.186 1.00 74.42 N ATOM 579 CA THR A 37 0.868 -20.148 -16.478 1.00 23.41 C ATOM 580 C THR A 37 -0.578 -20.368 -16.908 1.00 3.32 C ATOM 581 O THR A 37 -0.870 -21.251 -17.715 1.00 5.42 O ATOM 582 CB THR A 37 1.170 -21.039 -15.258 1.00 30.01 C ATOM 583 OG1 THR A 37 0.574 -20.478 -14.083 1.00 31.53 O ATOM 584 CG2 THR A 37 2.670 -21.184 -15.052 1.00 21.43 C ATOM 0 H THR A 37 0.992 -18.485 -15.208 1.00 74.42 H new ATOM 0 HA THR A 37 1.533 -20.426 -17.296 1.00 23.41 H new ATOM 0 HB THR A 37 0.748 -22.027 -15.443 1.00 30.01 H new ATOM 0 HG1 THR A 37 0.769 -21.051 -13.312 1.00 31.53 H new ATOM 0 HG21 THR A 37 2.859 -21.817 -14.185 1.00 21.43 H new ATOM 0 HG22 THR A 37 3.117 -21.638 -15.937 1.00 21.43 H new ATOM 0 HG23 THR A 37 3.111 -20.201 -14.886 1.00 21.43 H new ATOM 592 N LYS A 38 -1.481 -19.559 -16.364 1.00 43.44 N ATOM 593 CA LYS A 38 -2.898 -19.662 -16.693 1.00 25.12 C ATOM 594 C LYS A 38 -3.566 -18.291 -16.657 1.00 61.41 C ATOM 595 O LYS A 38 -3.035 -17.347 -16.073 1.00 12.33 O ATOM 596 CB LYS A 38 -3.600 -20.610 -15.718 1.00 12.52 C ATOM 597 CG LYS A 38 -4.445 -21.670 -16.402 1.00 52.15 C ATOM 598 CD LYS A 38 -3.609 -22.871 -16.810 1.00 72.43 C ATOM 599 CE LYS A 38 -4.484 -24.042 -17.231 1.00 32.30 C ATOM 600 NZ LYS A 38 -4.192 -25.267 -16.435 1.00 54.24 N ATOM 0 H LYS A 38 -1.257 -18.824 -15.693 1.00 43.44 H new ATOM 0 HA LYS A 38 -2.984 -20.061 -17.704 1.00 25.12 H new ATOM 0 HB2 LYS A 38 -2.850 -21.100 -15.097 1.00 12.52 H new ATOM 0 HB3 LYS A 38 -4.234 -20.027 -15.050 1.00 12.52 H new ATOM 0 HG2 LYS A 38 -5.241 -21.991 -15.731 1.00 52.15 H new ATOM 0 HG3 LYS A 38 -4.924 -21.242 -17.283 1.00 52.15 H new ATOM 0 HD2 LYS A 38 -2.949 -22.594 -17.632 1.00 72.43 H new ATOM 0 HD3 LYS A 38 -2.972 -23.172 -15.978 1.00 72.43 H new ATOM 0 HE2 LYS A 38 -5.533 -23.773 -17.111 1.00 32.30 H new ATOM 0 HE3 LYS A 38 -4.327 -24.251 -18.289 1.00 32.30 H new ATOM 0 HZ1 LYS A 38 -4.809 -26.042 -16.752 1.00 54.24 H new ATOM 0 HZ2 LYS A 38 -3.197 -25.539 -16.569 1.00 54.24 H new ATOM 0 HZ3 LYS A 38 -4.366 -25.076 -15.428 1.00 54.24 H new ATOM 614 N ASP A 39 -4.733 -18.191 -17.284 1.00 2.12 N ATOM 615 CA ASP A 39 -5.475 -16.936 -17.321 1.00 70.23 C ATOM 616 C ASP A 39 -6.109 -16.639 -15.966 1.00 32.20 C ATOM 617 O ASP A 39 -6.268 -17.532 -15.135 1.00 63.40 O ATOM 618 CB ASP A 39 -6.555 -16.990 -18.403 1.00 11.11 C ATOM 619 CG ASP A 39 -7.565 -18.093 -18.158 1.00 35.22 C ATOM 620 OD1 ASP A 39 -7.152 -19.269 -18.081 1.00 34.01 O ATOM 621 OD2 ASP A 39 -8.770 -17.781 -18.044 1.00 25.12 O ATOM 0 H ASP A 39 -5.185 -18.963 -17.773 1.00 2.12 H new ATOM 0 HA ASP A 39 -4.775 -16.135 -17.557 1.00 70.23 H new ATOM 0 HB2 ASP A 39 -7.072 -16.031 -18.445 1.00 11.11 H new ATOM 0 HB3 ASP A 39 -6.085 -17.141 -19.375 1.00 11.11 H new ATOM 626 N ASN A 40 -6.469 -15.378 -15.750 1.00 61.12 N ATOM 627 CA ASN A 40 -7.084 -14.963 -14.495 1.00 13.11 C ATOM 628 C ASN A 40 -6.119 -15.150 -13.328 1.00 52.51 C ATOM 629 O ASN A 40 -6.523 -15.130 -12.166 1.00 51.03 O ATOM 630 CB ASN A 40 -8.366 -15.759 -14.243 1.00 73.24 C ATOM 631 CG ASN A 40 -9.345 -15.014 -13.357 1.00 33.02 C ATOM 632 OD1 ASN A 40 -10.167 -14.234 -13.839 1.00 30.32 O ATOM 633 ND2 ASN A 40 -9.261 -15.251 -12.053 1.00 32.21 N ATOM 0 H ASN A 40 -6.345 -14.626 -16.428 1.00 61.12 H new ATOM 0 HA ASN A 40 -7.331 -13.904 -14.573 1.00 13.11 H new ATOM 0 HB2 ASN A 40 -8.843 -15.985 -15.197 1.00 73.24 H new ATOM 0 HB3 ASN A 40 -8.113 -16.712 -13.779 1.00 73.24 H new ATOM 0 HD21 ASN A 40 -9.893 -14.778 -11.407 1.00 32.21 H new ATOM 0 HD22 ASN A 40 -8.564 -15.906 -11.697 1.00 32.21 H new ATOM 640 N ASN A 41 -4.842 -15.330 -13.647 1.00 44.10 N ATOM 641 CA ASN A 41 -3.818 -15.520 -12.625 1.00 73.05 C ATOM 642 C ASN A 41 -3.756 -14.318 -11.688 1.00 22.12 C ATOM 643 O ASN A 41 -4.607 -13.430 -11.741 1.00 31.25 O ATOM 644 CB ASN A 41 -2.452 -15.744 -13.278 1.00 15.14 C ATOM 645 CG ASN A 41 -1.814 -17.050 -12.847 1.00 65.25 C ATOM 646 OD1 ASN A 41 -1.947 -17.470 -11.698 1.00 60.50 O ATOM 647 ND2 ASN A 41 -1.114 -17.699 -13.771 1.00 74.14 N ATOM 0 H ASN A 41 -4.491 -15.348 -14.604 1.00 44.10 H new ATOM 0 HA ASN A 41 -4.082 -16.401 -12.040 1.00 73.05 H new ATOM 0 HB2 ASN A 41 -2.565 -15.738 -14.362 1.00 15.14 H new ATOM 0 HB3 ASN A 41 -1.790 -14.917 -13.022 1.00 15.14 H new ATOM 0 HD21 ASN A 41 -0.660 -18.583 -13.540 1.00 74.14 H new ATOM 0 HD22 ASN A 41 -1.030 -17.313 -14.712 1.00 74.14 H new ATOM 654 N LYS A 42 -2.741 -14.296 -10.830 1.00 73.10 N ATOM 655 CA LYS A 42 -2.565 -13.203 -9.881 1.00 63.21 C ATOM 656 C LYS A 42 -1.112 -12.738 -9.851 1.00 54.13 C ATOM 657 O LYS A 42 -0.195 -13.518 -10.108 1.00 45.41 O ATOM 658 CB LYS A 42 -3.000 -13.641 -8.481 1.00 21.02 C ATOM 659 CG LYS A 42 -4.104 -12.781 -7.890 1.00 61.13 C ATOM 660 CD LYS A 42 -5.443 -13.063 -8.550 1.00 53.53 C ATOM 661 CE LYS A 42 -5.930 -14.471 -8.246 1.00 65.31 C ATOM 662 NZ LYS A 42 -7.354 -14.662 -8.634 1.00 75.23 N ATOM 0 H LYS A 42 -2.028 -15.023 -10.773 1.00 73.10 H new ATOM 0 HA LYS A 42 -3.189 -12.370 -10.205 1.00 63.21 H new ATOM 0 HB2 LYS A 42 -3.340 -14.676 -8.522 1.00 21.02 H new ATOM 0 HB3 LYS A 42 -2.136 -13.616 -7.817 1.00 21.02 H new ATOM 0 HG2 LYS A 42 -4.179 -12.968 -6.819 1.00 61.13 H new ATOM 0 HG3 LYS A 42 -3.851 -11.728 -8.013 1.00 61.13 H new ATOM 0 HD2 LYS A 42 -6.180 -12.339 -8.203 1.00 53.53 H new ATOM 0 HD3 LYS A 42 -5.352 -12.933 -9.628 1.00 53.53 H new ATOM 0 HE2 LYS A 42 -5.309 -15.192 -8.777 1.00 65.31 H new ATOM 0 HE3 LYS A 42 -5.814 -14.673 -7.181 1.00 65.31 H new ATOM 0 HZ1 LYS A 42 -7.647 -15.634 -8.410 1.00 75.23 H new ATOM 0 HZ2 LYS A 42 -7.950 -13.991 -8.108 1.00 75.23 H new ATOM 0 HZ3 LYS A 42 -7.461 -14.494 -9.655 1.00 75.23 H new ATOM 676 N CYS A 43 -0.911 -11.463 -9.535 1.00 63.21 N ATOM 677 CA CYS A 43 0.430 -10.894 -9.470 1.00 52.33 C ATOM 678 C CYS A 43 0.548 -9.912 -8.308 1.00 42.33 C ATOM 679 O CYS A 43 -0.424 -9.650 -7.600 1.00 34.25 O ATOM 680 CB CYS A 43 0.771 -10.189 -10.785 1.00 2.13 C ATOM 681 SG CYS A 43 -0.236 -8.708 -11.118 1.00 33.21 S ATOM 0 H CYS A 43 -1.660 -10.804 -9.320 1.00 63.21 H new ATOM 0 HA CYS A 43 1.136 -11.708 -9.308 1.00 52.33 H new ATOM 0 HB2 CYS A 43 1.823 -9.904 -10.770 1.00 2.13 H new ATOM 0 HB3 CYS A 43 0.644 -10.894 -11.606 1.00 2.13 H new ATOM 686 N THR A 44 1.747 -9.370 -8.118 1.00 43.12 N ATOM 687 CA THR A 44 1.994 -8.418 -7.043 1.00 0.13 C ATOM 688 C THR A 44 2.879 -7.271 -7.516 1.00 40.43 C ATOM 689 O THR A 44 3.821 -7.475 -8.282 1.00 52.03 O ATOM 690 CB THR A 44 2.660 -9.099 -5.832 1.00 14.53 C ATOM 691 OG1 THR A 44 3.387 -10.256 -6.259 1.00 12.23 O ATOM 692 CG2 THR A 44 1.619 -9.500 -4.797 1.00 61.23 C ATOM 0 H THR A 44 2.563 -9.575 -8.695 1.00 43.12 H new ATOM 0 HA THR A 44 1.024 -8.024 -6.741 1.00 0.13 H new ATOM 0 HB THR A 44 3.348 -8.387 -5.375 1.00 14.53 H new ATOM 0 HG1 THR A 44 3.808 -10.682 -5.484 1.00 12.23 H new ATOM 0 HG21 THR A 44 2.112 -9.979 -3.951 1.00 61.23 H new ATOM 0 HG22 THR A 44 1.088 -8.613 -4.452 1.00 61.23 H new ATOM 0 HG23 THR A 44 0.910 -10.196 -5.245 1.00 61.23 H new ATOM 700 N VAL A 45 2.571 -6.062 -7.055 1.00 60.52 N ATOM 701 CA VAL A 45 3.340 -4.882 -7.430 1.00 40.05 C ATOM 702 C VAL A 45 3.489 -3.926 -6.252 1.00 40.25 C ATOM 703 O VAL A 45 2.500 -3.507 -5.651 1.00 30.24 O ATOM 704 CB VAL A 45 2.682 -4.134 -8.605 1.00 2.40 C ATOM 705 CG1 VAL A 45 3.579 -3.005 -9.089 1.00 5.44 C ATOM 706 CG2 VAL A 45 2.365 -5.097 -9.739 1.00 51.40 C ATOM 0 H VAL A 45 1.794 -5.875 -6.421 1.00 60.52 H new ATOM 0 HA VAL A 45 4.326 -5.231 -7.737 1.00 40.05 H new ATOM 0 HB VAL A 45 1.746 -3.698 -8.256 1.00 2.40 H new ATOM 0 HG11 VAL A 45 3.098 -2.488 -9.919 1.00 5.44 H new ATOM 0 HG12 VAL A 45 3.750 -2.302 -8.274 1.00 5.44 H new ATOM 0 HG13 VAL A 45 4.533 -3.415 -9.421 1.00 5.44 H new ATOM 0 HG21 VAL A 45 1.901 -4.551 -10.561 1.00 51.40 H new ATOM 0 HG22 VAL A 45 3.286 -5.564 -10.088 1.00 51.40 H new ATOM 0 HG23 VAL A 45 1.681 -5.867 -9.382 1.00 51.40 H new ATOM 716 N ASP A 46 4.731 -3.584 -5.929 1.00 2.40 N ATOM 717 CA ASP A 46 5.011 -2.675 -4.823 1.00 55.33 C ATOM 718 C ASP A 46 5.656 -1.388 -5.327 1.00 44.05 C ATOM 719 O ASP A 46 6.596 -1.422 -6.123 1.00 52.22 O ATOM 720 CB ASP A 46 5.923 -3.350 -3.798 1.00 34.01 C ATOM 721 CG ASP A 46 5.263 -3.491 -2.440 1.00 72.34 C ATOM 722 OD1 ASP A 46 4.408 -4.389 -2.286 1.00 52.23 O ATOM 723 OD2 ASP A 46 5.602 -2.705 -1.532 1.00 11.13 O ATOM 0 H ASP A 46 5.560 -3.922 -6.417 1.00 2.40 H new ATOM 0 HA ASP A 46 4.065 -2.422 -4.345 1.00 55.33 H new ATOM 0 HB2 ASP A 46 6.209 -4.336 -4.164 1.00 34.01 H new ATOM 0 HB3 ASP A 46 6.840 -2.770 -3.695 1.00 34.01 H new ATOM 728 N THR A 47 5.146 -0.253 -4.860 1.00 51.21 N ATOM 729 CA THR A 47 5.671 1.045 -5.265 1.00 12.12 C ATOM 730 C THR A 47 6.892 1.427 -4.436 1.00 70.03 C ATOM 731 O THR A 47 7.664 2.306 -4.819 1.00 51.44 O ATOM 732 CB THR A 47 4.606 2.149 -5.128 1.00 13.43 C ATOM 733 OG1 THR A 47 3.405 1.605 -4.570 1.00 14.03 O ATOM 734 CG2 THR A 47 4.303 2.780 -6.479 1.00 31.14 C ATOM 0 H THR A 47 4.369 -0.206 -4.200 1.00 51.21 H new ATOM 0 HA THR A 47 5.959 0.957 -6.312 1.00 12.12 H new ATOM 0 HB THR A 47 4.998 2.920 -4.464 1.00 13.43 H new ATOM 0 HG1 THR A 47 2.734 2.314 -4.485 1.00 14.03 H new ATOM 0 HG21 THR A 47 3.548 3.557 -6.357 1.00 31.14 H new ATOM 0 HG22 THR A 47 5.213 3.219 -6.888 1.00 31.14 H new ATOM 0 HG23 THR A 47 3.931 2.016 -7.162 1.00 31.14 H new ATOM 742 N TYR A 48 7.062 0.761 -3.300 1.00 33.32 N ATOM 743 CA TYR A 48 8.189 1.032 -2.416 1.00 21.12 C ATOM 744 C TYR A 48 9.439 0.294 -2.885 1.00 21.52 C ATOM 745 O TYR A 48 10.542 0.838 -2.858 1.00 52.21 O ATOM 746 CB TYR A 48 7.850 0.623 -0.982 1.00 34.14 C ATOM 747 CG TYR A 48 7.708 1.794 -0.035 1.00 75.25 C ATOM 748 CD1 TYR A 48 6.888 2.871 -0.351 1.00 2.05 C ATOM 749 CD2 TYR A 48 8.393 1.824 1.173 1.00 70.44 C ATOM 750 CE1 TYR A 48 6.756 3.943 0.510 1.00 12.43 C ATOM 751 CE2 TYR A 48 8.265 2.891 2.040 1.00 24.11 C ATOM 752 CZ TYR A 48 7.446 3.948 1.705 1.00 51.55 C ATOM 753 OH TYR A 48 7.317 5.014 2.565 1.00 3.34 O ATOM 0 H TYR A 48 6.433 0.029 -2.969 1.00 33.32 H new ATOM 0 HA TYR A 48 8.389 2.103 -2.443 1.00 21.12 H new ATOM 0 HB2 TYR A 48 6.920 0.055 -0.986 1.00 34.14 H new ATOM 0 HB3 TYR A 48 8.629 -0.042 -0.609 1.00 34.14 H new ATOM 0 HD1 TYR A 48 6.345 2.870 -1.285 1.00 2.05 H new ATOM 0 HD2 TYR A 48 9.037 0.999 1.439 1.00 70.44 H new ATOM 0 HE1 TYR A 48 6.116 4.773 0.249 1.00 12.43 H new ATOM 0 HE2 TYR A 48 8.804 2.897 2.976 1.00 24.11 H new ATOM 0 HH TYR A 48 7.868 4.861 3.361 1.00 3.34 H new ATOM 763 N ASN A 49 9.257 -0.951 -3.315 1.00 11.21 N ATOM 764 CA ASN A 49 10.369 -1.766 -3.791 1.00 10.45 C ATOM 765 C ASN A 49 10.375 -1.842 -5.314 1.00 40.43 C ATOM 766 O ASN A 49 11.300 -2.387 -5.915 1.00 35.42 O ATOM 767 CB ASN A 49 10.286 -3.174 -3.199 1.00 30.12 C ATOM 768 CG ASN A 49 10.366 -3.171 -1.684 1.00 54.34 C ATOM 769 OD1 ASN A 49 11.295 -2.611 -1.102 1.00 14.12 O ATOM 770 ND2 ASN A 49 9.389 -3.798 -1.039 1.00 51.23 N ATOM 0 H ASN A 49 8.350 -1.417 -3.343 1.00 11.21 H new ATOM 0 HA ASN A 49 11.297 -1.296 -3.465 1.00 10.45 H new ATOM 0 HB2 ASN A 49 9.351 -3.641 -3.510 1.00 30.12 H new ATOM 0 HB3 ASN A 49 11.096 -3.783 -3.602 1.00 30.12 H new ATOM 0 HD21 ASN A 49 9.389 -3.829 -0.019 1.00 51.23 H new ATOM 0 HD22 ASN A 49 8.639 -4.249 -1.563 1.00 51.23 H new ATOM 777 N ASN A 50 9.336 -1.289 -5.933 1.00 24.40 N ATOM 778 CA ASN A 50 9.222 -1.294 -7.387 1.00 32.32 C ATOM 779 C ASN A 50 9.403 -2.704 -7.942 1.00 42.20 C ATOM 780 O ASN A 50 9.885 -2.884 -9.060 1.00 75.31 O ATOM 781 CB ASN A 50 10.259 -0.354 -8.004 1.00 55.42 C ATOM 782 CG ASN A 50 9.698 0.442 -9.167 1.00 74.44 C ATOM 783 OD1 ASN A 50 10.196 0.356 -10.290 1.00 0.12 O ATOM 784 ND2 ASN A 50 8.655 1.221 -8.903 1.00 63.22 N ATOM 0 H ASN A 50 8.562 -0.832 -5.451 1.00 24.40 H new ATOM 0 HA ASN A 50 8.223 -0.945 -7.649 1.00 32.32 H new ATOM 0 HB2 ASN A 50 10.624 0.332 -7.240 1.00 55.42 H new ATOM 0 HB3 ASN A 50 11.115 -0.936 -8.345 1.00 55.42 H new ATOM 0 HD21 ASN A 50 8.234 1.779 -9.646 1.00 63.22 H new ATOM 0 HD22 ASN A 50 8.275 1.261 -7.957 1.00 63.22 H new ATOM 791 N ALA A 51 9.014 -3.699 -7.153 1.00 34.44 N ATOM 792 CA ALA A 51 9.131 -5.092 -7.566 1.00 35.43 C ATOM 793 C ALA A 51 7.812 -5.610 -8.129 1.00 74.42 C ATOM 794 O ALA A 51 6.735 -5.194 -7.701 1.00 4.33 O ATOM 795 CB ALA A 51 9.581 -5.954 -6.395 1.00 44.15 C ATOM 0 H ALA A 51 8.615 -3.567 -6.224 1.00 34.44 H new ATOM 0 HA ALA A 51 9.881 -5.149 -8.355 1.00 35.43 H new ATOM 0 HB1 ALA A 51 9.664 -6.992 -6.718 1.00 44.15 H new ATOM 0 HB2 ALA A 51 10.551 -5.606 -6.039 1.00 44.15 H new ATOM 0 HB3 ALA A 51 8.851 -5.882 -5.589 1.00 44.15 H new ATOM 801 N VAL A 52 7.902 -6.521 -9.093 1.00 63.31 N ATOM 802 CA VAL A 52 6.716 -7.097 -9.715 1.00 52.32 C ATOM 803 C VAL A 52 6.824 -8.615 -9.805 1.00 14.31 C ATOM 804 O VAL A 52 7.869 -9.153 -10.172 1.00 14.54 O ATOM 805 CB VAL A 52 6.489 -6.525 -11.127 1.00 42.23 C ATOM 806 CG1 VAL A 52 5.273 -7.169 -11.776 1.00 3.13 C ATOM 807 CG2 VAL A 52 6.335 -5.012 -11.071 1.00 22.52 C ATOM 0 H VAL A 52 8.785 -6.876 -9.460 1.00 63.31 H new ATOM 0 HA VAL A 52 5.868 -6.833 -9.083 1.00 52.32 H new ATOM 0 HB VAL A 52 7.362 -6.756 -11.738 1.00 42.23 H new ATOM 0 HG11 VAL A 52 5.129 -6.752 -12.773 1.00 3.13 H new ATOM 0 HG12 VAL A 52 5.428 -8.245 -11.852 1.00 3.13 H new ATOM 0 HG13 VAL A 52 4.389 -6.972 -11.169 1.00 3.13 H new ATOM 0 HG21 VAL A 52 6.175 -4.625 -12.077 1.00 22.52 H new ATOM 0 HG22 VAL A 52 5.481 -4.756 -10.444 1.00 22.52 H new ATOM 0 HG23 VAL A 52 7.238 -4.570 -10.651 1.00 22.52 H new ATOM 817 N ASP A 53 5.737 -9.300 -9.468 1.00 72.30 N ATOM 818 CA ASP A 53 5.708 -10.758 -9.512 1.00 10.32 C ATOM 819 C ASP A 53 4.382 -11.258 -10.075 1.00 74.21 C ATOM 820 O ASP A 53 3.322 -11.035 -9.489 1.00 0.12 O ATOM 821 CB ASP A 53 5.933 -11.336 -8.114 1.00 3.21 C ATOM 822 CG ASP A 53 7.268 -12.044 -7.988 1.00 40.43 C ATOM 823 OD1 ASP A 53 8.309 -11.353 -7.995 1.00 20.43 O ATOM 824 OD2 ASP A 53 7.272 -13.288 -7.883 1.00 13.33 O ATOM 0 H ASP A 53 4.864 -8.870 -9.161 1.00 72.30 H new ATOM 0 HA ASP A 53 6.511 -11.093 -10.169 1.00 10.32 H new ATOM 0 HB2 ASP A 53 5.880 -10.533 -7.379 1.00 3.21 H new ATOM 0 HB3 ASP A 53 5.131 -12.035 -7.880 1.00 3.21 H new ATOM 829 N CYS A 54 4.447 -11.935 -11.217 1.00 22.45 N ATOM 830 CA CYS A 54 3.252 -12.467 -11.861 1.00 3.41 C ATOM 831 C CYS A 54 3.272 -13.992 -11.870 1.00 32.52 C ATOM 832 O CYS A 54 4.318 -14.609 -12.073 1.00 71.03 O ATOM 833 CB CYS A 54 3.142 -11.939 -13.293 1.00 10.33 C ATOM 834 SG CYS A 54 4.668 -12.119 -14.271 1.00 40.12 S ATOM 0 H CYS A 54 5.316 -12.128 -11.716 1.00 22.45 H new ATOM 0 HA CYS A 54 2.384 -12.136 -11.291 1.00 3.41 H new ATOM 0 HB2 CYS A 54 2.333 -12.464 -13.801 1.00 10.33 H new ATOM 0 HB3 CYS A 54 2.866 -10.885 -13.260 1.00 10.33 H new ATOM 839 N ASP A 55 2.109 -14.595 -11.648 1.00 53.40 N ATOM 840 CA ASP A 55 1.991 -16.048 -11.632 1.00 30.13 C ATOM 841 C ASP A 55 1.704 -16.586 -13.030 1.00 54.31 C ATOM 842 O ASP A 55 1.624 -17.798 -13.236 1.00 1.34 O ATOM 843 CB ASP A 55 0.885 -16.481 -10.668 1.00 52.31 C ATOM 844 CG ASP A 55 1.384 -16.635 -9.245 1.00 2.50 C ATOM 845 OD1 ASP A 55 2.456 -17.247 -9.056 1.00 34.14 O ATOM 846 OD2 ASP A 55 0.703 -16.143 -8.320 1.00 61.14 O ATOM 0 H ASP A 55 1.234 -14.099 -11.477 1.00 53.40 H new ATOM 0 HA ASP A 55 2.941 -16.461 -11.292 1.00 30.13 H new ATOM 0 HB2 ASP A 55 0.080 -15.746 -10.690 1.00 52.31 H new ATOM 0 HB3 ASP A 55 0.462 -17.427 -11.006 1.00 52.31 H new