USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 TYR OH : rot -149:sc= 1.24 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0218 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.31 F(o=-0.82!,f=-0.31) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -0.117 F(o=-0.71,f=-0.12) USER MOD Single : A 27 TYR OH : rot -34:sc= 0.796 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.0487) USER MOD Single : A 38 CYS SG : rot 76:sc= 0.824 USER MOD Single : A 42 SER OG : rot 66:sc= 0.877 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 132:sc= 0.0076 (180deg=-0.242) USER MOD Single : A 49 HIS : no HD1:sc= -2.94 X(o=-2.9,f=-3.4) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -4.541 -5.727 -5.282 1.00 0.00 N ATOM 48 CA ALA A 4 -5.430 -4.606 -5.120 1.00 0.00 C ATOM 49 C ALA A 4 -6.728 -5.074 -4.513 1.00 0.00 C ATOM 50 O ALA A 4 -7.618 -5.541 -5.213 1.00 0.00 O ATOM 51 CB ALA A 4 -5.696 -3.925 -6.451 1.00 0.00 C ATOM 0 HA ALA A 4 -4.956 -3.882 -4.457 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.370 -3.082 -6.300 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.756 -3.567 -6.871 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.153 -4.636 -7.139 1.00 0.00 H new ATOM 57 N TYR A 5 -6.819 -4.964 -3.212 1.00 0.00 N ATOM 58 CA TYR A 5 -7.987 -5.397 -2.495 1.00 0.00 C ATOM 59 C TYR A 5 -8.865 -4.221 -2.122 1.00 0.00 C ATOM 60 O TYR A 5 -8.391 -3.201 -1.621 1.00 0.00 O ATOM 61 CB TYR A 5 -7.574 -6.200 -1.252 1.00 0.00 C ATOM 62 CG TYR A 5 -8.663 -6.368 -0.206 1.00 0.00 C ATOM 63 CD1 TYR A 5 -9.774 -7.173 -0.444 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.565 -5.735 1.027 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.761 -7.329 0.512 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.543 -5.889 1.989 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.639 -6.685 1.728 1.00 0.00 C ATOM 68 OH TYR A 5 -11.617 -6.840 2.684 1.00 0.00 O ATOM 0 H TYR A 5 -6.085 -4.572 -2.622 1.00 0.00 H new ATOM 0 HA TYR A 5 -8.573 -6.046 -3.145 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.241 -7.188 -1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.718 -5.709 -0.788 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.866 -7.684 -1.391 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.708 -5.111 1.236 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.621 -7.950 0.309 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.451 -5.389 2.942 1.00 0.00 H new ATOM 0 HH TYR A 5 -11.681 -6.023 3.222 1.00 0.00 H new ATOM 78 N TYR A 6 -10.136 -4.358 -2.399 1.00 0.00 N ATOM 79 CA TYR A 6 -11.102 -3.352 -2.060 1.00 0.00 C ATOM 80 C TYR A 6 -11.889 -3.810 -0.858 1.00 0.00 C ATOM 81 O TYR A 6 -12.599 -4.816 -0.911 1.00 0.00 O ATOM 82 CB TYR A 6 -12.023 -3.083 -3.251 1.00 0.00 C ATOM 83 CG TYR A 6 -11.357 -2.309 -4.382 1.00 0.00 C ATOM 84 CD1 TYR A 6 -10.236 -2.811 -5.034 1.00 0.00 C ATOM 85 CD2 TYR A 6 -11.860 -1.080 -4.798 1.00 0.00 C ATOM 86 CE1 TYR A 6 -9.641 -2.121 -6.067 1.00 0.00 C ATOM 87 CE2 TYR A 6 -11.262 -0.381 -5.832 1.00 0.00 C ATOM 88 CZ TYR A 6 -10.156 -0.907 -6.465 1.00 0.00 C ATOM 89 OH TYR A 6 -9.566 -0.223 -7.509 1.00 0.00 O ATOM 0 H TYR A 6 -10.529 -5.174 -2.868 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.594 -2.419 -1.815 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -12.386 -4.034 -3.639 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -12.894 -2.526 -2.906 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -9.824 -3.760 -4.724 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -12.729 -0.666 -4.307 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -8.774 -2.530 -6.563 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -11.661 0.574 -6.142 1.00 0.00 H new ATOM 0 HH TYR A 6 -10.050 0.615 -7.666 1.00 0.00 H new ATOM 99 N ASP A 7 -11.764 -3.080 0.223 1.00 0.00 N ATOM 100 CA ASP A 7 -12.417 -3.434 1.452 1.00 0.00 C ATOM 101 C ASP A 7 -13.788 -2.807 1.509 1.00 0.00 C ATOM 102 O ASP A 7 -13.929 -1.590 1.635 1.00 0.00 O ATOM 103 CB ASP A 7 -11.576 -3.002 2.649 1.00 0.00 C ATOM 104 CG ASP A 7 -12.158 -3.454 3.970 1.00 0.00 C ATOM 105 OD1 ASP A 7 -12.116 -4.672 4.258 1.00 0.00 O ATOM 106 OD2 ASP A 7 -12.616 -2.594 4.747 1.00 0.00 O ATOM 0 H ASP A 7 -11.208 -2.227 0.272 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.529 -4.518 1.490 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -10.569 -3.406 2.544 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.485 -1.916 2.650 1.00 0.00 H new ATOM 111 N ILE A 8 -14.795 -3.628 1.392 1.00 0.00 N ATOM 112 CA ILE A 8 -16.153 -3.156 1.365 1.00 0.00 C ATOM 113 C ILE A 8 -16.799 -3.247 2.746 1.00 0.00 C ATOM 114 O ILE A 8 -16.544 -4.191 3.501 1.00 0.00 O ATOM 115 CB ILE A 8 -17.005 -3.957 0.344 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.108 -5.433 0.757 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.402 -3.847 -1.056 1.00 0.00 C ATOM 118 CD1 ILE A 8 -18.062 -6.245 -0.096 1.00 0.00 C ATOM 0 H ILE A 8 -14.699 -4.640 1.313 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.121 -2.111 1.058 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.008 -3.530 0.332 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -16.117 -5.884 0.706 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -17.430 -5.487 1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.011 -4.414 -1.760 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.376 -2.800 -1.360 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.388 -4.248 -1.048 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -18.079 -7.276 0.258 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -19.064 -5.821 -0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -17.730 -6.224 -1.134 1.00 0.00 H new ATOM 130 N VAL A 9 -17.602 -2.260 3.077 1.00 0.00 N ATOM 131 CA VAL A 9 -18.354 -2.265 4.318 1.00 0.00 C ATOM 132 C VAL A 9 -19.829 -2.371 3.969 1.00 0.00 C ATOM 133 O VAL A 9 -20.330 -1.599 3.147 1.00 0.00 O ATOM 134 CB VAL A 9 -18.100 -0.976 5.147 1.00 0.00 C ATOM 135 CG1 VAL A 9 -18.877 -1.007 6.460 1.00 0.00 C ATOM 136 CG2 VAL A 9 -16.612 -0.790 5.415 1.00 0.00 C ATOM 0 H VAL A 9 -17.754 -1.434 2.498 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.034 -3.110 4.928 1.00 0.00 H new ATOM 0 HB VAL A 9 -18.454 -0.128 4.561 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -18.681 -0.093 7.020 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -19.944 -1.082 6.250 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -18.562 -1.868 7.049 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -16.458 0.119 5.997 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -16.233 -1.646 5.972 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -16.079 -0.709 4.468 1.00 0.00 H new ATOM 146 N GLY A 10 -20.525 -3.315 4.575 1.00 0.00 N ATOM 147 CA GLY A 10 -21.902 -3.534 4.215 1.00 0.00 C ATOM 148 C GLY A 10 -22.877 -3.177 5.301 1.00 0.00 C ATOM 149 O GLY A 10 -22.899 -3.793 6.368 1.00 0.00 O ATOM 0 H GLY A 10 -20.163 -3.929 5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.133 -2.948 3.325 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.036 -4.583 3.950 1.00 0.00 H new ATOM 153 N SER A 11 -23.676 -2.173 5.031 1.00 0.00 N ATOM 154 CA SER A 11 -24.714 -1.748 5.926 1.00 0.00 C ATOM 155 C SER A 11 -25.854 -1.141 5.109 1.00 0.00 C ATOM 156 O SER A 11 -25.622 -0.414 4.149 1.00 0.00 O ATOM 157 CB SER A 11 -24.171 -0.742 6.954 1.00 0.00 C ATOM 158 OG SER A 11 -23.109 -1.316 7.716 1.00 0.00 O ATOM 0 H SER A 11 -23.619 -1.625 4.173 1.00 0.00 H new ATOM 0 HA SER A 11 -25.090 -2.607 6.483 1.00 0.00 H new ATOM 0 HB2 SER A 11 -23.815 0.151 6.441 1.00 0.00 H new ATOM 0 HB3 SER A 11 -24.974 -0.428 7.621 1.00 0.00 H new ATOM 0 HG SER A 11 -22.778 -0.658 8.362 1.00 0.00 H new ATOM 164 N ASP A 12 -27.072 -1.460 5.482 1.00 0.00 N ATOM 165 CA ASP A 12 -28.267 -0.988 4.779 1.00 0.00 C ATOM 166 C ASP A 12 -28.523 0.501 4.955 1.00 0.00 C ATOM 167 O ASP A 12 -29.412 1.046 4.329 1.00 0.00 O ATOM 168 CB ASP A 12 -29.500 -1.782 5.220 1.00 0.00 C ATOM 169 CG ASP A 12 -29.859 -1.551 6.672 1.00 0.00 C ATOM 170 OD1 ASP A 12 -29.140 -2.069 7.558 1.00 0.00 O ATOM 171 OD2 ASP A 12 -30.863 -0.857 6.941 1.00 0.00 O ATOM 0 H ASP A 12 -27.274 -2.057 6.284 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.078 -1.154 3.718 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.348 -1.506 4.593 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.318 -2.845 5.060 1.00 0.00 H new ATOM 176 N ASN A 13 -27.790 1.155 5.799 1.00 0.00 N ATOM 177 CA ASN A 13 -27.972 2.587 5.927 1.00 0.00 C ATOM 178 C ASN A 13 -26.757 3.305 5.331 1.00 0.00 C ATOM 179 O ASN A 13 -26.871 4.395 4.755 1.00 0.00 O ATOM 180 CB ASN A 13 -28.108 2.953 7.412 1.00 0.00 C ATOM 181 CG ASN A 13 -28.610 4.379 7.697 1.00 0.00 C ATOM 182 OD1 ASN A 13 -28.287 5.335 6.843 1.00 0.00 O flip ATOM 183 ND2 ASN A 13 -29.275 4.609 8.700 1.00 0.00 N flip ATOM 0 H ASN A 13 -27.075 0.745 6.400 1.00 0.00 H new ATOM 0 HA ASN A 13 -28.873 2.892 5.395 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -28.791 2.245 7.882 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -27.137 2.825 7.891 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -29.509 3.851 9.341 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -29.594 5.558 8.894 1.00 0.00 H new ATOM 190 N ARG A 14 -25.608 2.656 5.442 1.00 0.00 N ATOM 191 CA ARG A 14 -24.354 3.225 4.993 1.00 0.00 C ATOM 192 C ARG A 14 -23.616 2.202 4.173 1.00 0.00 C ATOM 193 O ARG A 14 -23.249 1.148 4.683 1.00 0.00 O ATOM 194 CB ARG A 14 -23.479 3.587 6.195 1.00 0.00 C ATOM 195 CG ARG A 14 -24.195 4.337 7.308 1.00 0.00 C ATOM 196 CD ARG A 14 -24.652 5.709 6.863 1.00 0.00 C ATOM 197 NE ARG A 14 -23.525 6.576 6.553 1.00 0.00 N ATOM 198 CZ ARG A 14 -22.860 7.305 7.451 1.00 0.00 C ATOM 199 NH1 ARG A 14 -23.133 7.200 8.749 1.00 0.00 N ATOM 200 NH2 ARG A 14 -21.921 8.138 7.046 1.00 0.00 N ATOM 0 H ARG A 14 -25.522 1.723 5.845 1.00 0.00 H new ATOM 0 HA ARG A 14 -24.564 4.118 4.405 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -23.057 2.670 6.608 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -22.643 4.194 5.847 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -25.057 3.758 7.640 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.529 4.437 8.165 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -25.290 5.613 5.985 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -25.256 6.164 7.648 1.00 0.00 H new ATOM 0 HE ARG A 14 -23.222 6.630 5.581 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -23.858 6.557 9.067 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -22.618 7.763 9.426 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -21.707 8.222 6.052 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -21.408 8.699 7.727 1.00 0.00 H new ATOM 214 N TRP A 15 -23.404 2.486 2.934 1.00 0.00 N ATOM 215 CA TRP A 15 -22.690 1.574 2.105 1.00 0.00 C ATOM 216 C TRP A 15 -21.512 2.306 1.485 1.00 0.00 C ATOM 217 O TRP A 15 -21.673 3.383 0.900 1.00 0.00 O ATOM 218 CB TRP A 15 -23.641 0.994 1.052 1.00 0.00 C ATOM 219 CG TRP A 15 -23.124 -0.243 0.402 1.00 0.00 C ATOM 220 CD1 TRP A 15 -23.339 -1.525 0.809 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.305 -0.325 -0.757 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.710 -2.399 -0.037 1.00 0.00 N ATOM 223 CE2 TRP A 15 -22.074 -1.687 -1.011 1.00 0.00 C ATOM 224 CE3 TRP A 15 -21.760 0.621 -1.618 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -21.303 -2.124 -2.071 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -20.999 0.190 -2.677 1.00 0.00 C ATOM 227 CH2 TRP A 15 -20.784 -1.177 -2.899 1.00 0.00 C ATOM 0 H TRP A 15 -23.714 3.341 2.472 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.300 0.736 2.683 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.600 0.775 1.521 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.826 1.747 0.286 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -23.921 -1.811 1.673 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -22.716 -3.415 0.047 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -21.932 1.675 -1.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -21.120 -3.175 -2.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -20.560 0.914 -3.348 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -20.192 -1.486 -3.748 1.00 0.00 H new ATOM 238 N GLY A 16 -20.327 1.747 1.620 1.00 0.00 N ATOM 239 CA GLY A 16 -19.164 2.429 1.134 1.00 0.00 C ATOM 240 C GLY A 16 -18.075 1.497 0.624 1.00 0.00 C ATOM 241 O GLY A 16 -17.940 0.359 1.092 1.00 0.00 O ATOM 0 H GLY A 16 -20.153 0.841 2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.459 3.103 0.330 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.756 3.047 1.934 1.00 0.00 H new ATOM 245 N ILE A 17 -17.308 1.985 -0.345 1.00 0.00 N ATOM 246 CA ILE A 17 -16.187 1.249 -0.917 1.00 0.00 C ATOM 247 C ILE A 17 -14.880 1.832 -0.417 1.00 0.00 C ATOM 248 O ILE A 17 -14.560 2.982 -0.706 1.00 0.00 O ATOM 249 CB ILE A 17 -16.197 1.312 -2.477 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.450 0.620 -3.031 1.00 0.00 C ATOM 251 CG2 ILE A 17 -14.935 0.665 -3.054 1.00 0.00 C ATOM 252 CD1 ILE A 17 -17.502 -0.858 -2.707 1.00 0.00 C ATOM 0 H ILE A 17 -17.448 2.907 -0.758 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.284 0.209 -0.607 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.213 2.360 -2.777 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.337 1.107 -2.625 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -17.482 0.751 -4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.963 0.720 -4.142 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.055 1.193 -2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -14.887 -0.379 -2.745 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -18.411 -1.290 -3.125 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -16.632 -1.355 -3.136 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -17.500 -0.994 -1.625 1.00 0.00 H new ATOM 264 N ARG A 18 -14.135 1.054 0.334 1.00 0.00 N ATOM 265 CA ARG A 18 -12.877 1.522 0.847 1.00 0.00 C ATOM 266 C ARG A 18 -11.736 0.861 0.104 1.00 0.00 C ATOM 267 O ARG A 18 -11.572 -0.353 0.153 1.00 0.00 O ATOM 268 CB ARG A 18 -12.766 1.230 2.352 1.00 0.00 C ATOM 269 CG ARG A 18 -11.540 1.857 3.002 1.00 0.00 C ATOM 270 CD ARG A 18 -11.405 1.479 4.473 1.00 0.00 C ATOM 271 NE ARG A 18 -11.094 0.061 4.661 1.00 0.00 N ATOM 272 CZ ARG A 18 -9.851 -0.451 4.644 1.00 0.00 C ATOM 273 NH1 ARG A 18 -8.809 0.315 4.339 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.651 -1.724 4.904 1.00 0.00 N ATOM 0 H ARG A 18 -14.380 0.100 0.600 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.821 2.600 0.698 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.662 1.598 2.853 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.737 0.151 2.504 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.646 1.541 2.465 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.599 2.942 2.912 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.621 2.083 4.930 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.333 1.716 4.992 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.872 -0.581 4.815 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.949 1.300 4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.870 -0.082 4.329 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.442 -2.331 5.121 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.705 -2.105 4.889 1.00 0.00 H new ATOM 288 N HIS A 19 -10.958 1.652 -0.603 1.00 0.00 N ATOM 289 CA HIS A 19 -9.811 1.107 -1.294 1.00 0.00 C ATOM 290 C HIS A 19 -8.729 0.814 -0.267 1.00 0.00 C ATOM 291 O HIS A 19 -8.136 1.730 0.305 1.00 0.00 O ATOM 292 CB HIS A 19 -9.292 2.083 -2.382 1.00 0.00 C ATOM 293 CG HIS A 19 -8.172 1.527 -3.239 1.00 0.00 C ATOM 294 ND1 HIS A 19 -7.033 0.877 -2.897 1.00 0.00 N flip ATOM 295 CD2 HIS A 19 -8.151 1.625 -4.622 1.00 0.00 C flip ATOM 296 CE1 HIS A 19 -6.356 0.602 -4.051 1.00 0.00 C flip ATOM 297 NE2 HIS A 19 -7.051 1.064 -5.079 1.00 0.00 N flip ATOM 0 H HIS A 19 -11.095 2.657 -0.713 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.097 0.188 -1.805 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.124 2.362 -3.029 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.944 2.996 -1.898 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.916 2.088 -5.228 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.407 0.090 -4.115 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.780 0.997 -6.060 1.00 0.00 H new ATOM 305 N ASP A 20 -8.498 -0.460 -0.020 1.00 0.00 N ATOM 306 CA ASP A 20 -7.521 -0.876 0.968 1.00 0.00 C ATOM 307 C ASP A 20 -6.132 -0.855 0.353 1.00 0.00 C ATOM 308 O ASP A 20 -5.748 -1.769 -0.378 1.00 0.00 O ATOM 309 CB ASP A 20 -7.864 -2.277 1.500 1.00 0.00 C ATOM 310 CG ASP A 20 -7.131 -2.626 2.784 1.00 0.00 C ATOM 311 OD1 ASP A 20 -6.743 -3.806 2.955 1.00 0.00 O ATOM 312 OD2 ASP A 20 -6.971 -1.726 3.637 1.00 0.00 O ATOM 0 H ASP A 20 -8.975 -1.228 -0.492 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.541 -0.182 1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.938 -2.339 1.674 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.621 -3.017 0.738 1.00 0.00 H new ATOM 388 N TYR A 27 -8.037 -11.570 -0.261 1.00 0.00 N ATOM 389 CA TYR A 27 -9.184 -12.274 -0.818 1.00 0.00 C ATOM 390 C TYR A 27 -8.796 -13.225 -1.956 1.00 0.00 C ATOM 391 O TYR A 27 -7.849 -12.969 -2.703 1.00 0.00 O ATOM 392 CB TYR A 27 -10.298 -11.286 -1.239 1.00 0.00 C ATOM 393 CG TYR A 27 -9.982 -10.335 -2.400 1.00 0.00 C ATOM 394 CD1 TYR A 27 -8.739 -9.710 -2.548 1.00 0.00 C ATOM 395 CD2 TYR A 27 -10.956 -10.045 -3.326 1.00 0.00 C ATOM 396 CE1 TYR A 27 -8.503 -8.838 -3.587 1.00 0.00 C ATOM 397 CE2 TYR A 27 -10.721 -9.179 -4.370 1.00 0.00 C ATOM 398 CZ TYR A 27 -9.503 -8.577 -4.496 1.00 0.00 C ATOM 399 OH TYR A 27 -9.278 -7.708 -5.539 1.00 0.00 O ATOM 0 HA TYR A 27 -9.587 -12.904 -0.025 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -11.182 -11.866 -1.507 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -10.563 -10.684 -0.370 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.953 -9.915 -1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -11.928 -10.507 -3.232 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.539 -8.362 -3.688 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.501 -8.976 -5.089 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.673 -6.995 -5.246 1.00 0.00 H new ATOM 409 N SER A 28 -9.554 -14.327 -2.060 1.00 0.00 N ATOM 410 CA SER A 28 -9.266 -15.409 -3.000 1.00 0.00 C ATOM 411 C SER A 28 -9.424 -15.015 -4.476 1.00 0.00 C ATOM 412 O SER A 28 -8.597 -15.403 -5.307 1.00 0.00 O ATOM 413 CB SER A 28 -10.196 -16.579 -2.703 1.00 0.00 C ATOM 414 OG SER A 28 -10.141 -16.931 -1.320 1.00 0.00 O ATOM 0 H SER A 28 -10.385 -14.489 -1.491 1.00 0.00 H new ATOM 0 HA SER A 28 -8.218 -15.673 -2.858 1.00 0.00 H new ATOM 0 HB2 SER A 28 -11.218 -16.316 -2.976 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.915 -17.437 -3.313 1.00 0.00 H new ATOM 0 HG SER A 28 -10.746 -17.683 -1.149 1.00 0.00 H new ATOM 420 N SER A 29 -10.460 -14.256 -4.803 1.00 0.00 N ATOM 421 CA SER A 29 -10.692 -13.899 -6.186 1.00 0.00 C ATOM 422 C SER A 29 -11.095 -12.435 -6.301 1.00 0.00 C ATOM 423 O SER A 29 -11.880 -11.926 -5.491 1.00 0.00 O ATOM 424 CB SER A 29 -11.793 -14.800 -6.775 1.00 0.00 C ATOM 425 OG SER A 29 -11.531 -16.172 -6.520 1.00 0.00 O ATOM 0 H SER A 29 -11.140 -13.883 -4.140 1.00 0.00 H new ATOM 0 HA SER A 29 -9.769 -14.045 -6.747 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.757 -14.526 -6.346 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.864 -14.635 -7.850 1.00 0.00 H new ATOM 0 HG SER A 29 -12.248 -16.719 -6.904 1.00 0.00 H new ATOM 431 N LYS A 30 -10.592 -11.774 -7.338 1.00 0.00 N ATOM 432 CA LYS A 30 -10.858 -10.363 -7.565 1.00 0.00 C ATOM 433 C LYS A 30 -12.322 -10.161 -7.958 1.00 0.00 C ATOM 434 O LYS A 30 -12.973 -9.212 -7.518 1.00 0.00 O ATOM 435 CB LYS A 30 -9.940 -9.824 -8.664 1.00 0.00 C ATOM 436 CG LYS A 30 -9.961 -8.312 -8.793 1.00 0.00 C ATOM 437 CD LYS A 30 -9.120 -7.852 -9.970 1.00 0.00 C ATOM 438 CE LYS A 30 -9.120 -6.332 -10.104 1.00 0.00 C ATOM 439 NZ LYS A 30 -8.379 -5.669 -8.997 1.00 0.00 N ATOM 0 H LYS A 30 -9.990 -12.202 -8.042 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.662 -9.816 -6.643 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.919 -10.148 -8.463 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.232 -10.265 -9.617 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.988 -7.969 -8.920 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.585 -7.860 -7.875 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.097 -8.206 -9.847 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.503 -8.298 -10.888 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.671 -6.053 -11.057 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.148 -5.970 -10.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.008 -4.998 -8.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.050 -6.387 -8.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.561 -5.158 -9.385 1.00 0.00 H new ATOM 453 N GLU A 31 -12.841 -11.088 -8.766 1.00 0.00 N ATOM 454 CA GLU A 31 -14.201 -11.009 -9.262 1.00 0.00 C ATOM 455 C GLU A 31 -15.186 -11.113 -8.127 1.00 0.00 C ATOM 456 O GLU A 31 -16.217 -10.491 -8.159 1.00 0.00 O ATOM 457 CB GLU A 31 -14.468 -12.124 -10.281 1.00 0.00 C ATOM 458 CG GLU A 31 -14.516 -13.517 -9.664 1.00 0.00 C ATOM 459 CD GLU A 31 -14.666 -14.620 -10.693 1.00 0.00 C ATOM 460 OE1 GLU A 31 -15.807 -14.909 -11.102 1.00 0.00 O ATOM 461 OE2 GLU A 31 -13.643 -15.210 -11.089 1.00 0.00 O ATOM 0 H GLU A 31 -12.327 -11.908 -9.089 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.326 -10.043 -9.752 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.415 -11.926 -10.784 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.690 -12.101 -11.044 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.604 -13.685 -9.091 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.348 -13.568 -8.962 1.00 0.00 H new ATOM 468 N ALA A 32 -14.850 -11.899 -7.115 1.00 0.00 N ATOM 469 CA ALA A 32 -15.751 -12.125 -6.005 1.00 0.00 C ATOM 470 C ALA A 32 -16.081 -10.837 -5.308 1.00 0.00 C ATOM 471 O ALA A 32 -17.249 -10.546 -5.042 1.00 0.00 O ATOM 472 CB ALA A 32 -15.150 -13.091 -5.020 1.00 0.00 C ATOM 0 H ALA A 32 -13.958 -12.389 -7.044 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.670 -12.551 -6.408 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -15.844 -13.247 -4.194 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -14.956 -14.042 -5.515 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.214 -12.685 -4.636 1.00 0.00 H new ATOM 478 N ALA A 33 -15.060 -10.049 -5.048 1.00 0.00 N ATOM 479 CA ALA A 33 -15.250 -8.807 -4.343 1.00 0.00 C ATOM 480 C ALA A 33 -16.018 -7.815 -5.188 1.00 0.00 C ATOM 481 O ALA A 33 -17.034 -7.291 -4.754 1.00 0.00 O ATOM 482 CB ALA A 33 -13.915 -8.218 -3.929 1.00 0.00 C ATOM 0 H ALA A 33 -14.096 -10.248 -5.314 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.833 -9.018 -3.447 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -14.080 -7.280 -3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.395 -8.919 -3.275 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.309 -8.031 -4.816 1.00 0.00 H new ATOM 488 N PHE A 34 -15.553 -7.582 -6.405 1.00 0.00 N ATOM 489 CA PHE A 34 -16.210 -6.634 -7.287 1.00 0.00 C ATOM 490 C PHE A 34 -17.625 -7.055 -7.668 1.00 0.00 C ATOM 491 O PHE A 34 -18.539 -6.227 -7.657 1.00 0.00 O ATOM 492 CB PHE A 34 -15.378 -6.364 -8.525 1.00 0.00 C ATOM 493 CG PHE A 34 -14.125 -5.610 -8.221 1.00 0.00 C ATOM 494 CD1 PHE A 34 -12.892 -6.235 -8.251 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.186 -4.269 -7.883 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.743 -5.545 -7.962 1.00 0.00 C ATOM 497 CE2 PHE A 34 -13.032 -3.568 -7.586 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.808 -4.216 -7.622 1.00 0.00 C ATOM 0 H PHE A 34 -14.729 -8.033 -6.802 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.300 -5.707 -6.720 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.122 -7.311 -9.000 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.973 -5.799 -9.242 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -12.833 -7.283 -8.506 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.142 -3.767 -7.851 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.787 -6.046 -8.002 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.084 -2.521 -7.327 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.904 -3.676 -7.382 1.00 0.00 H new ATOM 508 N GLU A 35 -17.812 -8.329 -8.005 1.00 0.00 N ATOM 509 CA GLU A 35 -19.125 -8.810 -8.395 1.00 0.00 C ATOM 510 C GLU A 35 -20.128 -8.603 -7.275 1.00 0.00 C ATOM 511 O GLU A 35 -21.222 -8.078 -7.491 1.00 0.00 O ATOM 512 CB GLU A 35 -19.096 -10.282 -8.784 1.00 0.00 C ATOM 513 CG GLU A 35 -20.455 -10.779 -9.252 1.00 0.00 C ATOM 514 CD GLU A 35 -20.427 -12.204 -9.749 1.00 0.00 C ATOM 515 OE1 GLU A 35 -20.867 -13.110 -9.010 1.00 0.00 O ATOM 516 OE2 GLU A 35 -19.979 -12.425 -10.888 1.00 0.00 O ATOM 0 H GLU A 35 -17.077 -9.036 -8.015 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.430 -8.231 -9.267 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.363 -10.432 -9.577 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.768 -10.875 -7.930 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.166 -10.702 -8.430 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.818 -10.130 -10.049 1.00 0.00 H new ATOM 523 N ALA A 36 -19.747 -9.021 -6.076 1.00 0.00 N ATOM 524 CA ALA A 36 -20.609 -8.889 -4.915 1.00 0.00 C ATOM 525 C ALA A 36 -20.837 -7.436 -4.548 1.00 0.00 C ATOM 526 O ALA A 36 -21.966 -7.020 -4.289 1.00 0.00 O ATOM 527 CB ALA A 36 -20.027 -9.618 -3.737 1.00 0.00 C ATOM 0 H ALA A 36 -18.844 -9.455 -5.884 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.570 -9.332 -5.177 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.688 -9.507 -2.877 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.922 -10.675 -3.979 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.048 -9.201 -3.498 1.00 0.00 H new ATOM 533 N ALA A 37 -19.755 -6.667 -4.534 1.00 0.00 N ATOM 534 CA ALA A 37 -19.805 -5.263 -4.156 1.00 0.00 C ATOM 535 C ALA A 37 -20.734 -4.460 -5.055 1.00 0.00 C ATOM 536 O ALA A 37 -21.624 -3.772 -4.577 1.00 0.00 O ATOM 537 CB ALA A 37 -18.408 -4.676 -4.190 1.00 0.00 C ATOM 0 H ALA A 37 -18.823 -6.998 -4.783 1.00 0.00 H new ATOM 0 HA ALA A 37 -20.206 -5.205 -3.144 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -18.448 -3.624 -3.906 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.769 -5.216 -3.491 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -18.000 -4.765 -5.197 1.00 0.00 H new ATOM 543 N CYS A 38 -20.551 -4.575 -6.356 1.00 0.00 N ATOM 544 CA CYS A 38 -21.376 -3.844 -7.294 1.00 0.00 C ATOM 545 C CYS A 38 -22.841 -4.286 -7.170 1.00 0.00 C ATOM 546 O CYS A 38 -23.764 -3.473 -7.284 1.00 0.00 O ATOM 547 CB CYS A 38 -20.863 -4.033 -8.706 1.00 0.00 C ATOM 548 SG CYS A 38 -19.122 -3.598 -8.916 1.00 0.00 S ATOM 0 H CYS A 38 -19.840 -5.167 -6.785 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.323 -2.781 -7.058 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.005 -5.074 -8.998 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -21.463 -3.427 -9.385 1.00 0.00 H new ATOM 0 HG CYS A 38 -18.376 -4.538 -8.416 1.00 0.00 H new ATOM 554 N ALA A 39 -23.042 -5.588 -6.912 1.00 0.00 N ATOM 555 CA ALA A 39 -24.377 -6.137 -6.728 1.00 0.00 C ATOM 556 C ALA A 39 -25.064 -5.479 -5.535 1.00 0.00 C ATOM 557 O ALA A 39 -26.206 -5.013 -5.627 1.00 0.00 O ATOM 558 CB ALA A 39 -24.313 -7.642 -6.537 1.00 0.00 C ATOM 0 H ALA A 39 -22.291 -6.273 -6.828 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.961 -5.928 -7.624 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.321 -8.035 -6.401 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.860 -8.101 -7.416 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.712 -7.872 -5.657 1.00 0.00 H new ATOM 564 N ALA A 40 -24.359 -5.432 -4.418 1.00 0.00 N ATOM 565 CA ALA A 40 -24.857 -4.775 -3.207 1.00 0.00 C ATOM 566 C ALA A 40 -25.045 -3.274 -3.422 1.00 0.00 C ATOM 567 O ALA A 40 -25.984 -2.682 -2.898 1.00 0.00 O ATOM 568 CB ALA A 40 -23.933 -5.047 -2.029 1.00 0.00 C ATOM 0 H ALA A 40 -23.431 -5.843 -4.318 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.836 -5.197 -2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -24.321 -4.550 -1.140 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.878 -6.121 -1.850 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.937 -4.665 -2.252 1.00 0.00 H new ATOM 574 N ALA A 41 -24.144 -2.669 -4.190 1.00 0.00 N ATOM 575 CA ALA A 41 -24.246 -1.252 -4.514 1.00 0.00 C ATOM 576 C ALA A 41 -25.522 -0.981 -5.271 1.00 0.00 C ATOM 577 O ALA A 41 -26.170 0.033 -5.059 1.00 0.00 O ATOM 578 CB ALA A 41 -23.048 -0.814 -5.333 1.00 0.00 C ATOM 0 H ALA A 41 -23.336 -3.138 -4.599 1.00 0.00 H new ATOM 0 HA ALA A 41 -24.262 -0.681 -3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -23.136 0.247 -5.569 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -22.135 -0.984 -4.762 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -23.010 -1.389 -6.258 1.00 0.00 H new ATOM 584 N SER A 42 -25.892 -1.897 -6.148 1.00 0.00 N ATOM 585 CA SER A 42 -27.113 -1.756 -6.902 1.00 0.00 C ATOM 586 C SER A 42 -28.309 -1.700 -5.949 1.00 0.00 C ATOM 587 O SER A 42 -29.188 -0.856 -6.088 1.00 0.00 O ATOM 588 CB SER A 42 -27.274 -2.910 -7.870 1.00 0.00 C ATOM 589 OG SER A 42 -26.162 -2.995 -8.753 1.00 0.00 O ATOM 0 H SER A 42 -25.361 -2.744 -6.352 1.00 0.00 H new ATOM 0 HA SER A 42 -27.067 -0.829 -7.473 1.00 0.00 H new ATOM 0 HB2 SER A 42 -27.374 -3.843 -7.315 1.00 0.00 H new ATOM 0 HB3 SER A 42 -28.191 -2.781 -8.446 1.00 0.00 H new ATOM 0 HG SER A 42 -25.356 -3.221 -8.243 1.00 0.00 H new ATOM 595 N ASN A 43 -28.309 -2.609 -4.966 1.00 0.00 N ATOM 596 CA ASN A 43 -29.353 -2.649 -3.943 1.00 0.00 C ATOM 597 C ASN A 43 -29.336 -1.370 -3.127 1.00 0.00 C ATOM 598 O ASN A 43 -30.385 -0.783 -2.836 1.00 0.00 O ATOM 599 CB ASN A 43 -29.145 -3.863 -3.020 1.00 0.00 C ATOM 600 CG ASN A 43 -30.133 -3.912 -1.852 1.00 0.00 C ATOM 601 OD1 ASN A 43 -31.254 -4.387 -2.001 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.706 -3.447 -0.672 1.00 0.00 N ATOM 0 H ASN A 43 -27.593 -3.328 -4.860 1.00 0.00 H new ATOM 0 HA ASN A 43 -30.321 -2.741 -4.436 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -29.241 -4.777 -3.606 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -28.129 -3.842 -2.627 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -30.320 -3.481 0.142 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.767 -3.059 -0.586 1.00 0.00 H new ATOM 609 N ALA A 44 -28.140 -0.938 -2.758 1.00 0.00 N ATOM 610 CA ALA A 44 -27.962 0.259 -1.966 1.00 0.00 C ATOM 611 C ALA A 44 -28.487 1.488 -2.706 1.00 0.00 C ATOM 612 O ALA A 44 -29.300 2.249 -2.180 1.00 0.00 O ATOM 613 CB ALA A 44 -26.495 0.443 -1.591 1.00 0.00 C ATOM 0 H ALA A 44 -27.269 -1.410 -3.001 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.540 0.145 -1.049 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.383 1.349 -0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -26.157 -0.416 -1.012 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.896 0.528 -2.497 1.00 0.00 H new ATOM 619 N ILE A 45 -28.051 1.641 -3.946 1.00 0.00 N ATOM 620 CA ILE A 45 -28.435 2.762 -4.797 1.00 0.00 C ATOM 621 C ILE A 45 -29.936 2.762 -5.060 1.00 0.00 C ATOM 622 O ILE A 45 -30.587 3.797 -4.974 1.00 0.00 O ATOM 623 CB ILE A 45 -27.662 2.740 -6.148 1.00 0.00 C ATOM 624 CG1 ILE A 45 -26.165 3.042 -5.946 1.00 0.00 C ATOM 625 CG2 ILE A 45 -28.279 3.701 -7.161 1.00 0.00 C ATOM 626 CD1 ILE A 45 -25.873 4.475 -5.528 1.00 0.00 C ATOM 0 H ILE A 45 -27.414 0.985 -4.397 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.172 3.675 -4.263 1.00 0.00 H new ATOM 0 HB ILE A 45 -27.747 1.731 -6.551 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -25.768 2.366 -5.189 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -25.634 2.830 -6.874 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -27.714 3.660 -8.092 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -29.313 3.415 -7.351 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.251 4.716 -6.764 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -24.798 4.607 -5.406 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -26.238 5.159 -6.294 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -26.374 4.688 -4.583 1.00 0.00 H new ATOM 638 N LYS A 46 -30.484 1.582 -5.347 1.00 0.00 N ATOM 639 CA LYS A 46 -31.912 1.450 -5.644 1.00 0.00 C ATOM 640 C LYS A 46 -32.753 1.910 -4.448 1.00 0.00 C ATOM 641 O LYS A 46 -33.838 2.471 -4.602 1.00 0.00 O ATOM 642 CB LYS A 46 -32.256 0.002 -5.989 1.00 0.00 C ATOM 643 CG LYS A 46 -33.671 -0.189 -6.526 1.00 0.00 C ATOM 644 CD LYS A 46 -33.919 -1.636 -6.948 1.00 0.00 C ATOM 645 CE LYS A 46 -34.019 -2.563 -5.748 1.00 0.00 C ATOM 646 NZ LYS A 46 -35.237 -2.291 -4.947 1.00 0.00 N ATOM 0 H LYS A 46 -29.964 0.705 -5.380 1.00 0.00 H new ATOM 0 HA LYS A 46 -32.140 2.082 -6.502 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.545 -0.363 -6.730 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -32.131 -0.613 -5.098 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -34.393 0.097 -5.761 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.830 0.472 -7.378 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -34.839 -1.693 -7.529 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -33.110 -1.969 -7.598 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -34.030 -3.599 -6.088 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -33.136 -2.443 -5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -35.727 -3.186 -4.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -34.969 -1.833 -4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -35.871 -1.663 -5.481 1.00 0.00 H new ATOM 660 N PHE A 47 -32.223 1.689 -3.263 1.00 0.00 N ATOM 661 CA PHE A 47 -32.890 2.062 -2.021 1.00 0.00 C ATOM 662 C PHE A 47 -32.607 3.508 -1.616 1.00 0.00 C ATOM 663 O PHE A 47 -33.242 4.033 -0.699 1.00 0.00 O ATOM 664 CB PHE A 47 -32.422 1.141 -0.908 1.00 0.00 C ATOM 665 CG PHE A 47 -33.320 -0.026 -0.660 1.00 0.00 C ATOM 666 CD1 PHE A 47 -33.706 -0.866 -1.692 1.00 0.00 C ATOM 667 CD2 PHE A 47 -33.768 -0.291 0.624 1.00 0.00 C ATOM 668 CE1 PHE A 47 -34.533 -1.941 -1.450 1.00 0.00 C ATOM 669 CE2 PHE A 47 -34.593 -1.370 0.871 1.00 0.00 C ATOM 670 CZ PHE A 47 -34.980 -2.192 -0.170 1.00 0.00 C ATOM 0 H PHE A 47 -31.315 1.245 -3.128 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.963 1.967 -2.186 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -31.425 0.773 -1.151 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -32.333 1.718 0.012 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -33.355 -0.676 -2.696 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -33.469 0.352 1.439 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -34.831 -2.587 -2.263 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -34.935 -1.571 1.875 1.00 0.00 H new ATOM 0 HZ PHE A 47 -35.633 -3.031 0.019 1.00 0.00 H new ATOM 680 N GLY A 48 -31.681 4.150 -2.303 1.00 0.00 N ATOM 681 CA GLY A 48 -31.308 5.505 -1.938 1.00 0.00 C ATOM 682 C GLY A 48 -30.396 5.516 -0.747 1.00 0.00 C ATOM 683 O GLY A 48 -30.239 6.539 -0.075 1.00 0.00 O ATOM 0 H GLY A 48 -31.180 3.764 -3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -30.815 5.989 -2.781 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.204 6.085 -1.718 1.00 0.00 H new ATOM 687 N HIS A 49 -29.807 4.363 -0.472 1.00 0.00 N ATOM 688 CA HIS A 49 -28.871 4.213 0.619 1.00 0.00 C ATOM 689 C HIS A 49 -27.646 5.018 0.342 1.00 0.00 C ATOM 690 O HIS A 49 -27.201 5.088 -0.806 1.00 0.00 O ATOM 691 CB HIS A 49 -28.502 2.745 0.806 1.00 0.00 C ATOM 692 CG HIS A 49 -29.630 1.930 1.338 1.00 0.00 C ATOM 693 ND1 HIS A 49 -30.713 2.488 1.983 1.00 0.00 N ATOM 694 CD2 HIS A 49 -29.849 0.597 1.335 1.00 0.00 C ATOM 695 CE1 HIS A 49 -31.543 1.541 2.359 1.00 0.00 C ATOM 696 NE2 HIS A 49 -31.048 0.383 1.975 1.00 0.00 N ATOM 0 H HIS A 49 -29.968 3.507 -1.002 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.337 4.571 1.537 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -28.180 2.331 -0.150 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.654 2.672 1.487 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -29.204 -0.158 0.910 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -32.471 1.687 2.891 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -31.483 -0.527 2.127 1.00 0.00 H new ATOM 704 N GLU A 50 -27.119 5.652 1.362 1.00 0.00 N ATOM 705 CA GLU A 50 -25.942 6.463 1.199 1.00 0.00 C ATOM 706 C GLU A 50 -24.788 5.619 0.704 1.00 0.00 C ATOM 707 O GLU A 50 -24.404 4.639 1.348 1.00 0.00 O ATOM 708 CB GLU A 50 -25.559 7.128 2.504 1.00 0.00 C ATOM 709 CG GLU A 50 -24.342 8.048 2.386 1.00 0.00 C ATOM 710 CD GLU A 50 -23.788 8.481 3.726 1.00 0.00 C ATOM 711 OE1 GLU A 50 -22.920 7.761 4.265 1.00 0.00 O ATOM 712 OE2 GLU A 50 -24.215 9.535 4.253 1.00 0.00 O ATOM 0 H GLU A 50 -27.488 5.620 2.312 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.166 7.236 0.464 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.407 7.706 2.871 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.352 6.359 3.248 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.560 7.535 1.826 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.618 8.932 1.812 1.00 0.00 H new ATOM 719 N VAL A 51 -24.238 5.998 -0.424 1.00 0.00 N ATOM 720 CA VAL A 51 -23.124 5.297 -0.988 1.00 0.00 C ATOM 721 C VAL A 51 -21.916 6.201 -1.014 1.00 0.00 C ATOM 722 O VAL A 51 -21.990 7.352 -1.466 1.00 0.00 O ATOM 723 CB VAL A 51 -23.436 4.781 -2.417 1.00 0.00 C ATOM 724 CG1 VAL A 51 -22.193 4.210 -3.080 1.00 0.00 C ATOM 725 CG2 VAL A 51 -24.538 3.732 -2.372 1.00 0.00 C ATOM 0 H VAL A 51 -24.553 6.799 -0.971 1.00 0.00 H new ATOM 0 HA VAL A 51 -22.919 4.428 -0.362 1.00 0.00 H new ATOM 0 HB VAL A 51 -23.777 5.628 -3.012 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -22.444 3.857 -4.080 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -21.429 4.985 -3.150 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -21.813 3.379 -2.486 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -24.746 3.379 -3.382 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -24.217 2.894 -1.754 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -25.441 4.171 -1.948 1.00 0.00 H new ATOM 735 N ARG A 52 -20.822 5.702 -0.505 1.00 0.00 N ATOM 736 CA ARG A 52 -19.606 6.465 -0.434 1.00 0.00 C ATOM 737 C ARG A 52 -18.462 5.700 -1.069 1.00 0.00 C ATOM 738 O ARG A 52 -18.205 4.556 -0.725 1.00 0.00 O ATOM 739 CB ARG A 52 -19.284 6.773 1.027 1.00 0.00 C ATOM 740 CG ARG A 52 -18.133 7.748 1.235 1.00 0.00 C ATOM 741 CD ARG A 52 -18.549 9.183 0.917 1.00 0.00 C ATOM 742 NE ARG A 52 -18.597 9.475 -0.527 1.00 0.00 N ATOM 743 CZ ARG A 52 -19.689 9.905 -1.183 1.00 0.00 C ATOM 744 NH1 ARG A 52 -20.893 9.829 -0.615 1.00 0.00 N ATOM 745 NH2 ARG A 52 -19.585 10.332 -2.431 1.00 0.00 N ATOM 0 H ARG A 52 -20.749 4.757 -0.129 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.740 7.399 -0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -20.176 7.179 1.503 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -19.047 5.839 1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -17.787 7.689 2.267 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -17.294 7.462 0.601 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -19.531 9.373 1.351 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -17.851 9.870 1.395 1.00 0.00 H new ATOM 0 HE ARG A 52 -17.742 9.341 -1.066 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -20.990 9.442 0.324 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -21.716 10.157 -1.119 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -18.677 10.335 -2.895 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -20.413 10.658 -2.929 1.00 0.00 H new ATOM 759 N ILE A 53 -17.786 6.322 -1.992 1.00 0.00 N ATOM 760 CA ILE A 53 -16.659 5.704 -2.637 1.00 0.00 C ATOM 761 C ILE A 53 -15.406 6.365 -2.132 1.00 0.00 C ATOM 762 O ILE A 53 -15.202 7.555 -2.345 1.00 0.00 O ATOM 763 CB ILE A 53 -16.739 5.842 -4.179 1.00 0.00 C ATOM 764 CG1 ILE A 53 -18.071 5.263 -4.709 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.545 5.147 -4.840 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.246 3.780 -4.449 1.00 0.00 C ATOM 0 H ILE A 53 -17.997 7.265 -2.318 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.657 4.639 -2.403 1.00 0.00 H new ATOM 0 HB ILE A 53 -16.704 6.901 -4.433 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -18.899 5.802 -4.248 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -18.132 5.443 -5.782 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -15.616 5.253 -5.923 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.619 5.604 -4.491 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.549 4.089 -4.578 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.204 3.451 -4.851 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -17.441 3.228 -4.934 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -18.219 3.593 -3.375 1.00 0.00 H new ATOM 778 N THR A 54 -14.584 5.610 -1.455 1.00 0.00 N ATOM 779 CA THR A 54 -13.388 6.151 -0.869 1.00 0.00 C ATOM 780 C THR A 54 -12.156 5.670 -1.604 1.00 0.00 C ATOM 781 O THR A 54 -11.684 4.540 -1.389 1.00 0.00 O ATOM 782 CB THR A 54 -13.278 5.754 0.616 1.00 0.00 C ATOM 783 OG1 THR A 54 -14.451 6.189 1.321 1.00 0.00 O ATOM 784 CG2 THR A 54 -12.037 6.366 1.267 1.00 0.00 C ATOM 0 H THR A 54 -14.722 4.612 -1.295 1.00 0.00 H new ATOM 0 HA THR A 54 -13.449 7.236 -0.949 1.00 0.00 H new ATOM 0 HB THR A 54 -13.191 4.669 0.669 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.379 5.934 2.264 1.00 0.00 H new ATOM 0 HG21 THR A 54 -11.990 6.066 2.314 1.00 0.00 H new ATOM 0 HG22 THR A 54 -11.144 6.016 0.749 1.00 0.00 H new ATOM 0 HG23 THR A 54 -12.091 7.453 1.203 1.00 0.00 H new ATOM 792 N VAL A 55 -11.666 6.503 -2.493 1.00 0.00 N ATOM 793 CA VAL A 55 -10.432 6.232 -3.215 1.00 0.00 C ATOM 794 C VAL A 55 -9.611 7.523 -3.436 1.00 0.00 C ATOM 795 O VAL A 55 -9.844 8.274 -4.383 1.00 0.00 O ATOM 796 CB VAL A 55 -10.697 5.508 -4.569 1.00 0.00 C ATOM 797 CG1 VAL A 55 -11.731 6.246 -5.424 1.00 0.00 C ATOM 798 CG2 VAL A 55 -9.391 5.320 -5.334 1.00 0.00 C ATOM 0 H VAL A 55 -12.107 7.389 -2.740 1.00 0.00 H new ATOM 0 HA VAL A 55 -9.843 5.559 -2.592 1.00 0.00 H new ATOM 0 HB VAL A 55 -11.115 4.527 -4.342 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -11.884 5.705 -6.358 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -12.675 6.307 -4.882 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -11.372 7.252 -5.642 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -9.592 4.813 -6.278 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -8.943 6.293 -5.533 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -8.704 4.719 -4.738 1.00 0.00 H new