USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 488 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 6 GLN : amide:sc= 1.09 K(o=2,f=1) USER MOD Set 1.2: A 72 SER OG : rot 171:sc= 0.915 USER MOD Set 2.1: A 12 SER OG : rot 150:sc= 0.781 USER MOD Set 2.2: A 43 LYS NZ :NH3+ 144:sc= 0.167 (180deg=-1.26!) USER MOD Set 3.1: A 7 LYS NZ :NH3+ -166:sc= 1.16 (180deg=-0.382) USER MOD Set 3.2: A 46 ASN : amide:sc= 1.12 K(o=2.3,f=-8.4!) USER MOD Single : A 5 GLN : amide:sc= -0.0416 K(o=-0.042,f=-0.9) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 13 ASN : amide:sc= -0.217 K(o=-0.22,f=-3.4!) USER MOD Single : A 14 LYS NZ :NH3+ 174:sc= 1.17 (180deg=1.08) USER MOD Single : A 17 LYS NZ :NH3+ 171:sc= 0.198 (180deg=0.14) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -136:sc= -0.0748 (180deg=-0.469) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 59 GLN : amide:sc= 0.787 K(o=0.79,f=-5.9!) USER MOD Single : A 60 TYR OH : rot 180:sc= -0.493 USER MOD Single : A 61 HIS : no HD1:sc= -0.0652 X(o=-0.065,f=0.002) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 70 THR OG1 : rot 180:sc= -0.192 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 131:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 3.520 -12.375 -4.265 1.00 0.00 N ATOM 64 CA GLN A 5 4.534 -11.411 -4.632 1.00 0.00 C ATOM 65 C GLN A 5 4.719 -10.417 -3.499 1.00 0.00 C ATOM 66 O GLN A 5 3.818 -9.640 -3.178 1.00 0.00 O ATOM 67 CB GLN A 5 4.149 -10.703 -5.936 1.00 0.00 C ATOM 68 CG GLN A 5 4.001 -11.657 -7.114 1.00 0.00 C ATOM 69 CD GLN A 5 3.530 -10.971 -8.379 1.00 0.00 C ATOM 70 OE1 GLN A 5 2.802 -9.981 -8.338 1.00 0.00 O ATOM 71 NE2 GLN A 5 3.940 -11.498 -9.520 1.00 0.00 N ATOM 0 HA GLN A 5 5.481 -11.924 -4.802 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.210 -10.169 -5.789 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.907 -9.956 -6.174 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.959 -12.140 -7.305 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.294 -12.444 -6.850 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.544 -12.320 -9.514 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.653 -11.082 -10.406 1.00 0.00 H new ATOM 80 N GLN A 6 5.885 -10.480 -2.875 1.00 0.00 N ATOM 81 CA GLN A 6 6.193 -9.644 -1.730 1.00 0.00 C ATOM 82 C GLN A 6 7.468 -8.855 -1.966 1.00 0.00 C ATOM 83 O GLN A 6 8.462 -9.388 -2.466 1.00 0.00 O ATOM 84 CB GLN A 6 6.350 -10.493 -0.466 1.00 0.00 C ATOM 85 CG GLN A 6 5.048 -11.080 0.055 1.00 0.00 C ATOM 86 CD GLN A 6 5.253 -11.914 1.305 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.294 -12.545 1.483 1.00 0.00 O ATOM 88 NE2 GLN A 6 4.269 -11.911 2.191 1.00 0.00 N ATOM 0 H GLN A 6 6.640 -11.110 -3.148 1.00 0.00 H new ATOM 0 HA GLN A 6 5.363 -8.950 -1.595 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.046 -11.306 -0.672 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.798 -9.881 0.316 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.348 -10.272 0.270 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.594 -11.697 -0.720 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.420 -11.376 2.009 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.360 -12.444 3.056 1.00 0.00 H new ATOM 97 N LYS A 7 7.428 -7.587 -1.614 1.00 0.00 N ATOM 98 CA LYS A 7 8.602 -6.740 -1.673 1.00 0.00 C ATOM 99 C LYS A 7 8.451 -5.604 -0.674 1.00 0.00 C ATOM 100 O LYS A 7 7.333 -5.184 -0.384 1.00 0.00 O ATOM 101 CB LYS A 7 8.786 -6.163 -3.076 1.00 0.00 C ATOM 102 CG LYS A 7 10.172 -5.585 -3.301 1.00 0.00 C ATOM 103 CD LYS A 7 10.185 -4.552 -4.410 1.00 0.00 C ATOM 104 CE LYS A 7 11.601 -4.097 -4.711 1.00 0.00 C ATOM 105 NZ LYS A 7 12.354 -3.766 -3.469 1.00 0.00 N ATOM 0 H LYS A 7 6.587 -7.116 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 7 9.479 -7.340 -1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.600 -6.945 -3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.042 -5.384 -3.244 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.529 -5.129 -2.377 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.864 -6.390 -3.548 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.735 -4.973 -5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.577 -3.695 -4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.126 -4.881 -5.256 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.571 -3.223 -5.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.218 -3.242 -3.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.759 -3.181 -2.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.611 -4.644 -2.975 1.00 0.00 H new ATOM 119 N GLN A 8 9.560 -5.123 -0.138 1.00 0.00 N ATOM 120 CA GLN A 8 9.524 -3.981 0.756 1.00 0.00 C ATOM 121 C GLN A 8 9.443 -2.689 -0.043 1.00 0.00 C ATOM 122 O GLN A 8 10.263 -2.436 -0.935 1.00 0.00 O ATOM 123 CB GLN A 8 10.745 -3.964 1.678 1.00 0.00 C ATOM 124 CG GLN A 8 10.779 -5.130 2.652 1.00 0.00 C ATOM 125 CD GLN A 8 11.861 -4.986 3.704 1.00 0.00 C ATOM 126 OE1 GLN A 8 12.912 -4.390 3.462 1.00 0.00 O ATOM 127 NE2 GLN A 8 11.605 -5.526 4.886 1.00 0.00 N ATOM 0 H GLN A 8 10.491 -5.504 -0.306 1.00 0.00 H new ATOM 0 HA GLN A 8 8.634 -4.066 1.379 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.650 -3.980 1.071 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.754 -3.030 2.240 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.810 -5.215 3.144 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.938 -6.055 2.098 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.722 -6.011 5.045 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.291 -5.457 5.638 1.00 0.00 H new ATOM 136 N VAL A 9 8.436 -1.891 0.269 1.00 0.00 N ATOM 137 CA VAL A 9 8.199 -0.631 -0.413 1.00 0.00 C ATOM 138 C VAL A 9 8.026 0.497 0.593 1.00 0.00 C ATOM 139 O VAL A 9 7.964 0.260 1.802 1.00 0.00 O ATOM 140 CB VAL A 9 6.945 -0.700 -1.314 1.00 0.00 C ATOM 141 CG1 VAL A 9 7.191 -1.596 -2.518 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.740 -1.190 -0.523 1.00 0.00 C ATOM 0 H VAL A 9 7.759 -2.099 1.003 1.00 0.00 H new ATOM 0 HA VAL A 9 9.070 -0.436 -1.039 1.00 0.00 H new ATOM 0 HB VAL A 9 6.734 0.307 -1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.294 -1.628 -3.137 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.021 -1.200 -3.103 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.434 -2.603 -2.179 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.868 -1.231 -1.176 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.944 -2.185 -0.128 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.543 -0.505 0.302 1.00 0.00 H new ATOM 152 N VAL A 10 7.954 1.719 0.092 1.00 0.00 N ATOM 153 CA VAL A 10 7.759 2.880 0.943 1.00 0.00 C ATOM 154 C VAL A 10 6.364 3.451 0.742 1.00 0.00 C ATOM 155 O VAL A 10 5.976 3.767 -0.383 1.00 0.00 O ATOM 156 CB VAL A 10 8.793 3.988 0.646 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.643 5.142 1.626 1.00 0.00 C ATOM 158 CG2 VAL A 10 10.207 3.434 0.681 1.00 0.00 C ATOM 0 H VAL A 10 8.028 1.933 -0.903 1.00 0.00 H new ATOM 0 HA VAL A 10 7.888 2.548 1.973 1.00 0.00 H new ATOM 0 HB VAL A 10 8.603 4.366 -0.358 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.381 5.911 1.398 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.642 5.564 1.541 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.799 4.779 2.642 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.916 4.234 0.469 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.411 3.020 1.669 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.309 2.650 -0.069 1.00 0.00 H new ATOM 168 N VAL A 11 5.606 3.560 1.823 1.00 0.00 N ATOM 169 CA VAL A 11 4.313 4.221 1.773 1.00 0.00 C ATOM 170 C VAL A 11 4.529 5.731 1.703 1.00 0.00 C ATOM 171 O VAL A 11 4.772 6.379 2.720 1.00 0.00 O ATOM 172 CB VAL A 11 3.444 3.866 3.000 1.00 0.00 C ATOM 173 CG1 VAL A 11 2.038 4.434 2.849 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.397 2.358 3.200 1.00 0.00 C ATOM 0 H VAL A 11 5.864 3.200 2.742 1.00 0.00 H new ATOM 0 HA VAL A 11 3.782 3.876 0.886 1.00 0.00 H new ATOM 0 HB VAL A 11 3.897 4.316 3.883 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.444 4.172 3.724 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.092 5.519 2.758 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.572 4.018 1.956 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.781 2.125 4.068 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.970 1.887 2.315 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.407 1.981 3.360 1.00 0.00 H new ATOM 184 N SER A 12 4.479 6.270 0.491 1.00 0.00 N ATOM 185 CA SER A 12 4.812 7.667 0.251 1.00 0.00 C ATOM 186 C SER A 12 3.770 8.604 0.841 1.00 0.00 C ATOM 187 O SER A 12 4.107 9.541 1.565 1.00 0.00 O ATOM 188 CB SER A 12 4.936 7.915 -1.251 1.00 0.00 C ATOM 189 OG SER A 12 5.816 6.978 -1.848 1.00 0.00 O ATOM 0 H SER A 12 4.209 5.755 -0.347 1.00 0.00 H new ATOM 0 HA SER A 12 5.763 7.873 0.742 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.953 7.845 -1.717 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.301 8.927 -1.428 1.00 0.00 H new ATOM 0 HG SER A 12 5.543 6.818 -2.775 1.00 0.00 H new ATOM 195 N ASN A 13 2.511 8.345 0.521 1.00 0.00 N ATOM 196 CA ASN A 13 1.407 9.193 0.949 1.00 0.00 C ATOM 197 C ASN A 13 0.099 8.580 0.473 1.00 0.00 C ATOM 198 O ASN A 13 0.108 7.635 -0.323 1.00 0.00 O ATOM 199 CB ASN A 13 1.570 10.616 0.378 1.00 0.00 C ATOM 200 CG ASN A 13 0.531 11.596 0.898 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.038 11.465 2.019 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.193 12.586 0.085 1.00 0.00 N ATOM 0 H ASN A 13 2.226 7.543 -0.041 1.00 0.00 H new ATOM 0 HA ASN A 13 1.403 9.262 2.037 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.565 10.987 0.625 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.506 10.573 -0.709 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.499 13.275 0.380 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.625 12.659 -0.836 1.00 0.00 H new ATOM 209 N LYS A 14 -1.013 9.099 0.962 1.00 0.00 N ATOM 210 CA LYS A 14 -2.315 8.643 0.517 1.00 0.00 C ATOM 211 C LYS A 14 -2.634 9.233 -0.850 1.00 0.00 C ATOM 212 O LYS A 14 -2.107 10.281 -1.226 1.00 0.00 O ATOM 213 CB LYS A 14 -3.412 9.044 1.507 1.00 0.00 C ATOM 214 CG LYS A 14 -3.612 10.548 1.620 1.00 0.00 C ATOM 215 CD LYS A 14 -4.917 10.882 2.321 1.00 0.00 C ATOM 216 CE LYS A 14 -5.134 12.382 2.400 1.00 0.00 C ATOM 217 NZ LYS A 14 -6.467 12.718 2.962 1.00 0.00 N ATOM 0 H LYS A 14 -1.039 9.836 1.667 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.284 7.555 0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.351 8.583 1.201 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.166 8.644 2.491 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.779 10.987 2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.607 10.993 0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.747 10.420 1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.910 10.460 3.326 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.356 12.830 3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.039 12.816 1.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.538 13.747 3.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.210 12.401 2.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.587 12.242 3.879 1.00 0.00 H new ATOM 231 N ARG A 15 -3.484 8.557 -1.589 1.00 0.00 N ATOM 232 CA ARG A 15 -3.966 9.067 -2.859 1.00 0.00 C ATOM 233 C ARG A 15 -5.478 9.159 -2.800 1.00 0.00 C ATOM 234 O ARG A 15 -6.121 8.353 -2.128 1.00 0.00 O ATOM 235 CB ARG A 15 -3.526 8.158 -4.010 1.00 0.00 C ATOM 236 CG ARG A 15 -2.014 8.039 -4.163 1.00 0.00 C ATOM 237 CD ARG A 15 -1.394 9.271 -4.815 1.00 0.00 C ATOM 238 NE ARG A 15 -1.520 10.482 -3.997 1.00 0.00 N ATOM 239 CZ ARG A 15 -1.146 11.695 -4.411 1.00 0.00 C ATOM 240 NH1 ARG A 15 -0.597 11.853 -5.607 1.00 0.00 N ATOM 241 NH2 ARG A 15 -1.319 12.754 -3.630 1.00 0.00 N ATOM 0 H ARG A 15 -3.860 7.644 -1.332 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.544 10.055 -3.041 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.944 7.164 -3.854 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.946 8.539 -4.941 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.564 7.886 -3.182 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.781 7.159 -4.762 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.339 9.079 -5.009 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.870 9.441 -5.781 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.915 10.393 -3.061 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.459 11.046 -6.215 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.313 12.782 -5.919 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.740 12.644 -2.707 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.031 13.678 -3.952 1.00 0.00 H new ATOM 255 N GLU A 16 -6.040 10.154 -3.459 1.00 0.00 N ATOM 256 CA GLU A 16 -7.480 10.340 -3.443 1.00 0.00 C ATOM 257 C GLU A 16 -7.982 10.652 -4.843 1.00 0.00 C ATOM 258 O GLU A 16 -7.945 11.804 -5.284 1.00 0.00 O ATOM 259 CB GLU A 16 -7.863 11.471 -2.480 1.00 0.00 C ATOM 260 CG GLU A 16 -7.313 11.286 -1.071 1.00 0.00 C ATOM 261 CD GLU A 16 -7.602 12.463 -0.165 1.00 0.00 C ATOM 262 OE1 GLU A 16 -7.160 13.587 -0.481 1.00 0.00 O ATOM 263 OE2 GLU A 16 -8.267 12.269 0.876 1.00 0.00 O ATOM 0 H GLU A 16 -5.526 10.842 -4.009 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.946 9.417 -3.098 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.500 12.417 -2.881 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.950 11.542 -2.430 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.743 10.384 -0.635 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.235 11.132 -1.125 1.00 0.00 H new ATOM 270 N LYS A 17 -8.412 9.620 -5.553 1.00 0.00 N ATOM 271 CA LYS A 17 -9.000 9.800 -6.870 1.00 0.00 C ATOM 272 C LYS A 17 -10.467 9.395 -6.856 1.00 0.00 C ATOM 273 O LYS A 17 -10.794 8.206 -6.830 1.00 0.00 O ATOM 274 CB LYS A 17 -8.248 8.986 -7.923 1.00 0.00 C ATOM 275 CG LYS A 17 -6.790 9.385 -8.088 1.00 0.00 C ATOM 276 CD LYS A 17 -6.122 8.592 -9.201 1.00 0.00 C ATOM 277 CE LYS A 17 -6.228 7.095 -8.959 1.00 0.00 C ATOM 278 NZ LYS A 17 -5.566 6.691 -7.693 1.00 0.00 N ATOM 0 H LYS A 17 -8.365 8.651 -5.239 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.923 10.856 -7.129 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.297 7.931 -7.655 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.755 9.095 -8.882 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.725 10.451 -8.308 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.258 9.220 -7.151 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.586 8.841 -10.156 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.072 8.877 -9.273 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.278 6.806 -8.928 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.774 6.559 -9.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.789 5.696 -7.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.536 6.802 -7.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.908 7.291 -6.915 1.00 0.00 H new ATOM 580 N ARG A 37 -13.065 7.811 -0.418 1.00 0.00 N ATOM 581 CA ARG A 37 -12.124 6.796 -0.851 1.00 0.00 C ATOM 582 C ARG A 37 -10.699 7.203 -0.511 1.00 0.00 C ATOM 583 O ARG A 37 -10.315 8.359 -0.686 1.00 0.00 O ATOM 584 CB ARG A 37 -12.265 6.531 -2.355 1.00 0.00 C ATOM 585 CG ARG A 37 -13.605 5.916 -2.757 1.00 0.00 C ATOM 586 CD ARG A 37 -13.753 4.480 -2.258 1.00 0.00 C ATOM 587 NE ARG A 37 -13.722 4.387 -0.797 1.00 0.00 N ATOM 588 CZ ARG A 37 -12.988 3.507 -0.118 1.00 0.00 C ATOM 589 NH1 ARG A 37 -12.307 2.564 -0.759 1.00 0.00 N ATOM 590 NH2 ARG A 37 -12.953 3.560 1.207 1.00 0.00 N ATOM 0 HA ARG A 37 -12.352 5.873 -0.318 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.132 7.470 -2.893 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.462 5.866 -2.673 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.417 6.524 -2.357 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.700 5.933 -3.843 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.692 4.066 -2.625 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.952 3.870 -2.675 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.300 5.038 -0.265 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.344 2.511 -1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.747 1.893 -0.233 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.487 4.273 1.703 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.392 2.887 1.730 1.00 0.00 H new ATOM 604 N TYR A 38 -9.938 6.250 0.004 1.00 0.00 N ATOM 605 CA TYR A 38 -8.540 6.467 0.332 1.00 0.00 C ATOM 606 C TYR A 38 -7.685 5.417 -0.351 1.00 0.00 C ATOM 607 O TYR A 38 -8.056 4.244 -0.404 1.00 0.00 O ATOM 608 CB TYR A 38 -8.318 6.415 1.846 1.00 0.00 C ATOM 609 CG TYR A 38 -8.986 7.541 2.602 1.00 0.00 C ATOM 610 CD1 TYR A 38 -8.400 8.798 2.667 1.00 0.00 C ATOM 611 CD2 TYR A 38 -10.199 7.349 3.250 1.00 0.00 C ATOM 612 CE1 TYR A 38 -9.001 9.831 3.356 1.00 0.00 C ATOM 613 CE2 TYR A 38 -10.808 8.379 3.942 1.00 0.00 C ATOM 614 CZ TYR A 38 -10.204 9.617 3.989 1.00 0.00 C ATOM 615 OH TYR A 38 -10.804 10.647 4.674 1.00 0.00 O ATOM 0 H TYR A 38 -10.272 5.307 0.205 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.253 7.457 -0.022 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.691 5.464 2.226 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.247 6.440 2.047 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.457 8.970 2.169 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -10.674 6.380 3.213 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.530 10.802 3.398 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -11.751 8.215 4.443 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.647 10.334 5.063 1.00 0.00 H new ATOM 625 N GLU A 39 -6.560 5.846 -0.887 1.00 0.00 N ATOM 626 CA GLU A 39 -5.644 4.958 -1.578 1.00 0.00 C ATOM 627 C GLU A 39 -4.249 5.109 -0.994 1.00 0.00 C ATOM 628 O GLU A 39 -3.949 6.113 -0.347 1.00 0.00 O ATOM 629 CB GLU A 39 -5.608 5.291 -3.069 1.00 0.00 C ATOM 630 CG GLU A 39 -6.973 5.311 -3.732 1.00 0.00 C ATOM 631 CD GLU A 39 -6.905 5.786 -5.166 1.00 0.00 C ATOM 632 OE1 GLU A 39 -6.968 7.014 -5.396 1.00 0.00 O ATOM 633 OE2 GLU A 39 -6.768 4.938 -6.075 1.00 0.00 O ATOM 0 H GLU A 39 -6.254 6.819 -0.856 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.987 3.931 -1.451 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.137 6.265 -3.202 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.979 4.561 -3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.404 4.310 -3.703 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.640 5.962 -3.167 1.00 0.00 H new ATOM 640 N ALA A 40 -3.399 4.127 -1.229 1.00 0.00 N ATOM 641 CA ALA A 40 -2.030 4.182 -0.747 1.00 0.00 C ATOM 642 C ALA A 40 -1.047 4.154 -1.907 1.00 0.00 C ATOM 643 O ALA A 40 -1.178 3.333 -2.820 1.00 0.00 O ATOM 644 CB ALA A 40 -1.755 3.035 0.213 1.00 0.00 C ATOM 0 H ALA A 40 -3.631 3.282 -1.750 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.896 5.121 -0.210 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.724 3.093 0.563 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.432 3.103 1.064 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.911 2.086 -0.300 1.00 0.00 H new ATOM 650 N SER A 41 -0.083 5.064 -1.878 1.00 0.00 N ATOM 651 CA SER A 41 0.943 5.136 -2.907 1.00 0.00 C ATOM 652 C SER A 41 2.224 4.468 -2.415 1.00 0.00 C ATOM 653 O SER A 41 2.856 4.941 -1.466 1.00 0.00 O ATOM 654 CB SER A 41 1.216 6.601 -3.283 1.00 0.00 C ATOM 655 OG SER A 41 2.072 6.706 -4.409 1.00 0.00 O ATOM 0 H SER A 41 0.009 5.768 -1.146 1.00 0.00 H new ATOM 0 HA SER A 41 0.591 4.609 -3.794 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.272 7.103 -3.496 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.667 7.116 -2.435 1.00 0.00 H new ATOM 0 HG SER A 41 2.221 7.651 -4.619 1.00 0.00 H new ATOM 661 N PHE A 42 2.593 3.369 -3.054 1.00 0.00 N ATOM 662 CA PHE A 42 3.782 2.620 -2.672 1.00 0.00 C ATOM 663 C PHE A 42 4.923 2.902 -3.637 1.00 0.00 C ATOM 664 O PHE A 42 4.787 2.704 -4.846 1.00 0.00 O ATOM 665 CB PHE A 42 3.481 1.118 -2.640 1.00 0.00 C ATOM 666 CG PHE A 42 2.386 0.741 -1.682 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.633 0.670 -0.322 1.00 0.00 C ATOM 668 CD2 PHE A 42 1.110 0.461 -2.144 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.629 0.325 0.562 1.00 0.00 C ATOM 670 CE2 PHE A 42 0.102 0.115 -1.264 1.00 0.00 C ATOM 671 CZ PHE A 42 0.361 0.047 0.088 1.00 0.00 C ATOM 0 H PHE A 42 2.084 2.973 -3.844 1.00 0.00 H new ATOM 0 HA PHE A 42 4.081 2.940 -1.674 1.00 0.00 H new ATOM 0 HB2 PHE A 42 3.203 0.791 -3.642 1.00 0.00 H new ATOM 0 HB3 PHE A 42 4.390 0.580 -2.369 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.622 0.887 0.053 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.901 0.514 -3.202 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.835 0.273 1.621 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -0.889 -0.102 -1.636 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.426 -0.223 0.776 1.00 0.00 H new ATOM 681 N LYS A 43 6.043 3.359 -3.097 1.00 0.00 N ATOM 682 CA LYS A 43 7.200 3.729 -3.901 1.00 0.00 C ATOM 683 C LYS A 43 8.194 2.576 -4.003 1.00 0.00 C ATOM 684 O LYS A 43 8.644 2.042 -2.984 1.00 0.00 O ATOM 685 CB LYS A 43 7.887 4.952 -3.290 1.00 0.00 C ATOM 686 CG LYS A 43 9.160 5.373 -4.011 1.00 0.00 C ATOM 687 CD LYS A 43 9.863 6.524 -3.305 1.00 0.00 C ATOM 688 CE LYS A 43 9.306 7.887 -3.706 1.00 0.00 C ATOM 689 NZ LYS A 43 7.880 8.075 -3.319 1.00 0.00 N ATOM 0 H LYS A 43 6.176 3.484 -2.093 1.00 0.00 H new ATOM 0 HA LYS A 43 6.852 3.968 -4.906 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.187 5.788 -3.292 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.126 4.739 -2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.837 4.521 -4.078 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.917 5.668 -5.032 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.764 6.398 -2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.928 6.489 -3.534 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.908 8.669 -3.242 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.402 8.008 -4.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.724 9.064 -3.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.268 7.845 -4.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.651 7.447 -2.522 1.00 0.00 H new ATOM 703 N PRO A 44 8.535 2.165 -5.235 1.00 0.00 N ATOM 704 CA PRO A 44 9.540 1.132 -5.484 1.00 0.00 C ATOM 705 C PRO A 44 10.962 1.652 -5.270 1.00 0.00 C ATOM 706 O PRO A 44 11.442 2.512 -6.009 1.00 0.00 O ATOM 707 CB PRO A 44 9.327 0.751 -6.960 1.00 0.00 C ATOM 708 CG PRO A 44 8.087 1.466 -7.391 1.00 0.00 C ATOM 709 CD PRO A 44 7.956 2.657 -6.489 1.00 0.00 C ATOM 0 HA PRO A 44 9.430 0.290 -4.800 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.181 1.049 -7.568 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.216 -0.327 -7.073 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.158 1.774 -8.434 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.215 0.817 -7.308 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.497 3.521 -6.875 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.917 2.961 -6.365 1.00 0.00 H new ATOM 717 N LEU A 45 11.626 1.118 -4.253 1.00 0.00 N ATOM 718 CA LEU A 45 12.990 1.522 -3.907 1.00 0.00 C ATOM 719 C LEU A 45 13.987 1.197 -5.018 1.00 0.00 C ATOM 720 O LEU A 45 15.065 1.791 -5.093 1.00 0.00 O ATOM 721 CB LEU A 45 13.420 0.821 -2.619 1.00 0.00 C ATOM 722 CG LEU A 45 12.698 1.286 -1.357 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.937 0.308 -0.218 1.00 0.00 C ATOM 724 CD2 LEU A 45 13.169 2.680 -0.970 1.00 0.00 C ATOM 0 H LEU A 45 11.240 0.396 -3.645 1.00 0.00 H new ATOM 0 HA LEU A 45 12.987 2.603 -3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.260 -0.251 -2.736 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.491 0.971 -2.482 1.00 0.00 H new ATOM 0 HG LEU A 45 11.627 1.322 -1.559 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.415 0.654 0.674 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.562 -0.676 -0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 45 14.005 0.244 -0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.648 3.003 -0.069 1.00 0.00 H new ATOM 0 HD22 LEU A 45 14.243 2.662 -0.782 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.954 3.375 -1.782 1.00 0.00 H new ATOM 736 N ASN A 46 13.623 0.264 -5.882 1.00 0.00 N ATOM 737 CA ASN A 46 14.529 -0.208 -6.923 1.00 0.00 C ATOM 738 C ASN A 46 14.137 0.353 -8.276 1.00 0.00 C ATOM 739 O ASN A 46 14.493 -0.197 -9.320 1.00 0.00 O ATOM 740 CB ASN A 46 14.537 -1.738 -6.961 1.00 0.00 C ATOM 741 CG ASN A 46 15.088 -2.342 -5.685 1.00 0.00 C ATOM 742 OD1 ASN A 46 14.363 -2.517 -4.706 1.00 0.00 O ATOM 743 ND2 ASN A 46 16.364 -2.684 -5.691 1.00 0.00 N ATOM 0 H ASN A 46 12.706 -0.184 -5.885 1.00 0.00 H new ATOM 0 HA ASN A 46 15.534 0.144 -6.689 1.00 0.00 H new ATOM 0 HB2 ASN A 46 13.522 -2.101 -7.123 1.00 0.00 H new ATOM 0 HB3 ASN A 46 15.135 -2.075 -7.808 1.00 0.00 H new ATOM 0 HD21 ASN A 46 16.782 -3.110 -4.864 1.00 0.00 H new ATOM 0 HD22 ASN A 46 16.931 -2.522 -6.523 1.00 0.00 H new ATOM 750 N GLY A 47 13.427 1.464 -8.248 1.00 0.00 N ATOM 751 CA GLY A 47 12.980 2.089 -9.473 1.00 0.00 C ATOM 752 C GLY A 47 11.688 1.487 -9.986 1.00 0.00 C ATOM 753 O GLY A 47 11.504 0.268 -9.955 1.00 0.00 O ATOM 0 H GLY A 47 13.150 1.949 -7.394 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.839 3.156 -9.303 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.754 1.987 -10.234 1.00 0.00 H new ATOM 757 N GLY A 48 10.791 2.339 -10.443 1.00 0.00 N ATOM 758 CA GLY A 48 9.529 1.879 -10.975 1.00 0.00 C ATOM 759 C GLY A 48 8.423 2.883 -10.748 1.00 0.00 C ATOM 760 O GLY A 48 8.620 3.882 -10.053 1.00 0.00 O ATOM 0 H GLY A 48 10.915 3.351 -10.455 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.633 1.689 -12.043 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.261 0.932 -10.507 1.00 0.00 H new ATOM 764 N LEU A 49 7.267 2.628 -11.337 1.00 0.00 N ATOM 765 CA LEU A 49 6.105 3.479 -11.139 1.00 0.00 C ATOM 766 C LEU A 49 5.426 3.127 -9.823 1.00 0.00 C ATOM 767 O LEU A 49 5.166 1.953 -9.547 1.00 0.00 O ATOM 768 CB LEU A 49 5.122 3.316 -12.304 1.00 0.00 C ATOM 769 CG LEU A 49 3.861 4.181 -12.223 1.00 0.00 C ATOM 770 CD1 LEU A 49 4.216 5.660 -12.279 1.00 0.00 C ATOM 771 CD2 LEU A 49 2.897 3.816 -13.342 1.00 0.00 C ATOM 0 H LEU A 49 7.108 1.835 -11.959 1.00 0.00 H new ATOM 0 HA LEU A 49 6.430 4.519 -11.103 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.643 3.549 -13.233 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.822 2.270 -12.361 1.00 0.00 H new ATOM 0 HG LEU A 49 3.372 3.988 -11.268 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.305 6.255 -12.220 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.868 5.910 -11.442 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.730 5.876 -13.216 1.00 0.00 H new ATOM 0 HD21 LEU A 49 2.005 4.439 -13.272 1.00 0.00 H new ATOM 0 HD22 LEU A 49 3.379 3.980 -14.306 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.615 2.767 -13.251 1.00 0.00 H new ATOM 783 N GLU A 50 5.159 4.143 -9.007 1.00 0.00 N ATOM 784 CA GLU A 50 4.519 3.944 -7.714 1.00 0.00 C ATOM 785 C GLU A 50 3.148 3.301 -7.880 1.00 0.00 C ATOM 786 O GLU A 50 2.390 3.650 -8.786 1.00 0.00 O ATOM 787 CB GLU A 50 4.390 5.270 -6.960 1.00 0.00 C ATOM 788 CG GLU A 50 5.728 5.908 -6.627 1.00 0.00 C ATOM 789 CD GLU A 50 5.586 7.146 -5.768 1.00 0.00 C ATOM 790 OE1 GLU A 50 5.335 8.236 -6.325 1.00 0.00 O ATOM 791 OE2 GLU A 50 5.734 7.039 -4.531 1.00 0.00 O ATOM 0 H GLU A 50 5.378 5.116 -9.221 1.00 0.00 H new ATOM 0 HA GLU A 50 5.149 3.272 -7.131 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.804 5.965 -7.561 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.836 5.102 -6.036 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.354 5.181 -6.109 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.242 6.169 -7.552 1.00 0.00 H new ATOM 798 N LYS A 51 2.843 2.359 -7.006 1.00 0.00 N ATOM 799 CA LYS A 51 1.599 1.613 -7.094 1.00 0.00 C ATOM 800 C LYS A 51 0.537 2.247 -6.212 1.00 0.00 C ATOM 801 O LYS A 51 0.828 2.695 -5.105 1.00 0.00 O ATOM 802 CB LYS A 51 1.828 0.157 -6.687 1.00 0.00 C ATOM 803 CG LYS A 51 2.868 -0.539 -7.545 1.00 0.00 C ATOM 804 CD LYS A 51 3.025 -2.005 -7.179 1.00 0.00 C ATOM 805 CE LYS A 51 4.025 -2.693 -8.093 1.00 0.00 C ATOM 806 NZ LYS A 51 3.621 -2.606 -9.523 1.00 0.00 N ATOM 0 H LYS A 51 3.441 2.091 -6.224 1.00 0.00 H new ATOM 0 HA LYS A 51 1.250 1.637 -8.126 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.142 0.122 -5.644 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.886 -0.386 -6.755 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.585 -0.456 -8.594 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.827 -0.033 -7.433 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.355 -2.091 -6.144 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.059 -2.506 -7.249 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.007 -2.238 -7.965 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.119 -3.740 -7.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.759 -3.530 -9.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.619 -2.335 -9.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.203 -1.892 -10.005 1.00 0.00 H new ATOM 820 N THR A 52 -0.685 2.298 -6.712 1.00 0.00 N ATOM 821 CA THR A 52 -1.783 2.894 -5.974 1.00 0.00 C ATOM 822 C THR A 52 -2.925 1.896 -5.809 1.00 0.00 C ATOM 823 O THR A 52 -3.512 1.437 -6.792 1.00 0.00 O ATOM 824 CB THR A 52 -2.308 4.154 -6.681 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.216 5.028 -7.004 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.303 4.891 -5.800 1.00 0.00 C ATOM 0 H THR A 52 -0.942 1.932 -7.629 1.00 0.00 H new ATOM 0 HA THR A 52 -1.402 3.174 -4.992 1.00 0.00 H new ATOM 0 HB THR A 52 -2.811 3.846 -7.597 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.559 5.827 -7.456 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.661 5.779 -6.320 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.146 4.237 -5.577 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.817 5.187 -4.870 1.00 0.00 H new ATOM 834 N PHE A 53 -3.226 1.554 -4.566 1.00 0.00 N ATOM 835 CA PHE A 53 -4.312 0.634 -4.270 1.00 0.00 C ATOM 836 C PHE A 53 -5.350 1.312 -3.388 1.00 0.00 C ATOM 837 O PHE A 53 -4.999 2.022 -2.445 1.00 0.00 O ATOM 838 CB PHE A 53 -3.777 -0.625 -3.582 1.00 0.00 C ATOM 839 CG PHE A 53 -2.787 -1.393 -4.414 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.217 -2.221 -5.437 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.428 -1.293 -4.164 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.309 -2.930 -6.201 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.515 -1.999 -4.925 1.00 0.00 C ATOM 844 CZ PHE A 53 -0.957 -2.820 -5.943 1.00 0.00 C ATOM 0 H PHE A 53 -2.732 1.901 -3.744 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.783 0.343 -5.209 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.305 -0.342 -2.641 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.615 -1.277 -3.335 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.274 -2.314 -5.640 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.078 -0.656 -3.365 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.657 -3.569 -6.999 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.542 -1.908 -4.723 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.246 -3.376 -6.537 1.00 0.00 H new ATOM 854 N ARG A 54 -6.622 1.100 -3.709 1.00 0.00 N ATOM 855 CA ARG A 54 -7.715 1.677 -2.935 1.00 0.00 C ATOM 856 C ARG A 54 -7.955 0.859 -1.673 1.00 0.00 C ATOM 857 O ARG A 54 -8.004 -0.369 -1.722 1.00 0.00 O ATOM 858 CB ARG A 54 -8.996 1.748 -3.775 1.00 0.00 C ATOM 859 CG ARG A 54 -8.864 2.628 -5.009 1.00 0.00 C ATOM 860 CD ARG A 54 -10.196 2.808 -5.719 1.00 0.00 C ATOM 861 NE ARG A 54 -10.689 1.563 -6.306 1.00 0.00 N ATOM 862 CZ ARG A 54 -11.982 1.245 -6.407 1.00 0.00 C ATOM 863 NH1 ARG A 54 -12.911 2.069 -5.932 1.00 0.00 N ATOM 864 NH2 ARG A 54 -12.341 0.106 -6.988 1.00 0.00 N ATOM 0 H ARG A 54 -6.922 0.532 -4.501 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.436 2.691 -2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.274 0.741 -4.085 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.808 2.126 -3.154 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -8.472 3.603 -4.720 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.143 2.185 -5.696 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.933 3.189 -5.012 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.088 3.558 -6.503 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.003 0.896 -6.660 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.637 2.946 -5.489 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.898 1.824 -6.010 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -11.629 -0.525 -7.357 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -13.328 -0.138 -7.066 1.00 0.00 H new ATOM 878 N LEU A 55 -8.106 1.546 -0.549 1.00 0.00 N ATOM 879 CA LEU A 55 -8.198 0.885 0.744 1.00 0.00 C ATOM 880 C LEU A 55 -9.450 1.303 1.512 1.00 0.00 C ATOM 881 O LEU A 55 -10.162 2.236 1.126 1.00 0.00 O ATOM 882 CB LEU A 55 -6.959 1.218 1.580 1.00 0.00 C ATOM 883 CG LEU A 55 -5.628 0.706 1.024 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.480 1.131 1.926 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.654 -0.808 0.877 1.00 0.00 C ATOM 0 H LEU A 55 -8.167 2.563 -0.507 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.258 -0.188 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.895 2.301 1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -7.097 0.807 2.580 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.477 1.143 0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.540 0.760 1.518 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.446 2.219 1.984 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.630 0.719 2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.699 -1.152 0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.828 -1.265 1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.454 -1.094 0.194 1.00 0.00 H new ATOM 897 N GLN A 56 -9.721 0.581 2.590 1.00 0.00 N ATOM 898 CA GLN A 56 -10.761 0.952 3.540 1.00 0.00 C ATOM 899 C GLN A 56 -10.163 1.826 4.633 1.00 0.00 C ATOM 900 O GLN A 56 -8.950 2.008 4.691 1.00 0.00 O ATOM 901 CB GLN A 56 -11.380 -0.287 4.193 1.00 0.00 C ATOM 902 CG GLN A 56 -12.067 -1.237 3.229 1.00 0.00 C ATOM 903 CD GLN A 56 -12.572 -2.487 3.930 1.00 0.00 C ATOM 904 OE1 GLN A 56 -11.984 -2.939 4.912 1.00 0.00 O ATOM 905 NE2 GLN A 56 -13.670 -3.038 3.446 1.00 0.00 N ATOM 0 H GLN A 56 -9.227 -0.278 2.831 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.536 1.492 2.997 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.598 -0.831 4.722 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.104 0.037 4.940 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.902 -0.727 2.750 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.371 -1.520 2.439 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -14.127 -2.632 2.630 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -14.061 -3.870 3.889 1.00 0.00 H new ATOM 914 N ALA A 57 -11.009 2.346 5.512 1.00 0.00 N ATOM 915 CA ALA A 57 -10.536 3.134 6.644 1.00 0.00 C ATOM 916 C ALA A 57 -9.720 2.265 7.597 1.00 0.00 C ATOM 917 O ALA A 57 -8.635 2.647 8.041 1.00 0.00 O ATOM 918 CB ALA A 57 -11.710 3.765 7.377 1.00 0.00 C ATOM 0 H ALA A 57 -12.022 2.238 5.464 1.00 0.00 H new ATOM 0 HA ALA A 57 -9.893 3.929 6.266 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.341 4.350 8.219 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.257 4.416 6.695 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.374 2.982 7.742 1.00 0.00 H new ATOM 924 N GLN A 58 -10.238 1.076 7.876 1.00 0.00 N ATOM 925 CA GLN A 58 -9.583 0.136 8.779 1.00 0.00 C ATOM 926 C GLN A 58 -8.307 -0.426 8.153 1.00 0.00 C ATOM 927 O GLN A 58 -7.412 -0.895 8.854 1.00 0.00 O ATOM 928 CB GLN A 58 -10.550 -0.993 9.137 1.00 0.00 C ATOM 929 CG GLN A 58 -11.828 -0.496 9.800 1.00 0.00 C ATOM 930 CD GLN A 58 -12.820 -1.605 10.092 1.00 0.00 C ATOM 931 OE1 GLN A 58 -12.880 -2.608 9.382 1.00 0.00 O ATOM 932 NE2 GLN A 58 -13.618 -1.422 11.133 1.00 0.00 N ATOM 0 H GLN A 58 -11.118 0.737 7.486 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.301 0.665 9.689 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -10.807 -1.544 8.232 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -10.050 -1.694 9.805 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -11.573 0.009 10.732 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -12.300 0.244 9.154 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -13.536 -0.576 11.696 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -14.315 -2.127 11.371 1.00 0.00 H new ATOM 941 N GLN A 59 -8.224 -0.364 6.830 1.00 0.00 N ATOM 942 CA GLN A 59 -7.023 -0.791 6.124 1.00 0.00 C ATOM 943 C GLN A 59 -6.010 0.346 6.100 1.00 0.00 C ATOM 944 O GLN A 59 -4.802 0.124 6.126 1.00 0.00 O ATOM 945 CB GLN A 59 -7.359 -1.221 4.698 1.00 0.00 C ATOM 946 CG GLN A 59 -8.375 -2.350 4.620 1.00 0.00 C ATOM 947 CD GLN A 59 -8.692 -2.740 3.192 1.00 0.00 C ATOM 948 OE1 GLN A 59 -8.614 -1.918 2.285 1.00 0.00 O ATOM 949 NE2 GLN A 59 -9.078 -3.985 2.988 1.00 0.00 N ATOM 0 H GLN A 59 -8.972 -0.023 6.226 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.596 -1.646 6.648 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.743 -0.361 4.150 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.443 -1.534 4.198 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.991 -3.219 5.155 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.293 -2.045 5.123 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -9.129 -4.638 3.770 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -9.325 -4.295 2.048 1.00 0.00 H new ATOM 958 N TYR A 60 -6.526 1.567 6.068 1.00 0.00 N ATOM 959 CA TYR A 60 -5.697 2.768 6.091 1.00 0.00 C ATOM 960 C TYR A 60 -5.014 2.904 7.452 1.00 0.00 C ATOM 961 O TYR A 60 -3.982 3.553 7.585 1.00 0.00 O ATOM 962 CB TYR A 60 -6.572 3.993 5.800 1.00 0.00 C ATOM 963 CG TYR A 60 -5.802 5.266 5.531 1.00 0.00 C ATOM 964 CD1 TYR A 60 -5.152 5.462 4.319 1.00 0.00 C ATOM 965 CD2 TYR A 60 -5.740 6.277 6.482 1.00 0.00 C ATOM 966 CE1 TYR A 60 -4.461 6.629 4.062 1.00 0.00 C ATOM 967 CE2 TYR A 60 -5.049 7.446 6.232 1.00 0.00 C ATOM 968 CZ TYR A 60 -4.413 7.617 5.022 1.00 0.00 C ATOM 969 OH TYR A 60 -3.731 8.784 4.765 1.00 0.00 O ATOM 0 H TYR A 60 -7.528 1.755 6.025 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.924 2.695 5.326 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.203 3.776 4.938 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -7.237 4.158 6.648 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -5.188 4.689 3.566 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.240 6.147 7.431 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -3.961 6.767 3.115 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.007 8.223 6.981 1.00 0.00 H new ATOM 0 HH TYR A 60 -3.794 9.378 5.542 1.00 0.00 H new ATOM 979 N HIS A 61 -5.609 2.275 8.461 1.00 0.00 N ATOM 980 CA HIS A 61 -5.033 2.248 9.803 1.00 0.00 C ATOM 981 C HIS A 61 -3.943 1.183 9.923 1.00 0.00 C ATOM 982 O HIS A 61 -3.208 1.151 10.913 1.00 0.00 O ATOM 983 CB HIS A 61 -6.118 1.976 10.851 1.00 0.00 C ATOM 984 CG HIS A 61 -6.802 3.207 11.363 1.00 0.00 C ATOM 985 ND1 HIS A 61 -6.691 3.631 12.669 1.00 0.00 N ATOM 986 CD2 HIS A 61 -7.619 4.096 10.751 1.00 0.00 C ATOM 987 CE1 HIS A 61 -7.407 4.724 12.839 1.00 0.00 C ATOM 988 NE2 HIS A 61 -7.980 5.030 11.691 1.00 0.00 N ATOM 0 H HIS A 61 -6.494 1.775 8.375 1.00 0.00 H new ATOM 0 HA HIS A 61 -4.588 3.227 9.982 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -6.866 1.312 10.419 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -5.670 1.447 11.692 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -7.929 4.075 9.717 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -7.508 5.276 13.762 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -8.592 5.830 11.528 1.00 0.00 H new ATOM 997 N ALA A 62 -3.831 0.328 8.912 1.00 0.00 N ATOM 998 CA ALA A 62 -2.935 -0.822 8.977 1.00 0.00 C ATOM 999 C ALA A 62 -1.551 -0.510 8.408 1.00 0.00 C ATOM 1000 O ALA A 62 -0.633 -1.323 8.523 1.00 0.00 O ATOM 1001 CB ALA A 62 -3.549 -2.011 8.251 1.00 0.00 C ATOM 0 H ALA A 62 -4.349 0.409 8.037 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.803 -1.071 10.030 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.870 -2.862 8.307 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.498 -2.272 8.719 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.719 -1.751 7.206 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.400 0.657 7.799 1.00 0.00 N ATOM 1008 CA LEU A 63 -0.116 1.053 7.239 1.00 0.00 C ATOM 1009 C LEU A 63 0.167 2.528 7.504 1.00 0.00 C ATOM 1010 O LEU A 63 -0.737 3.362 7.473 1.00 0.00 O ATOM 1011 CB LEU A 63 -0.040 0.720 5.738 1.00 0.00 C ATOM 1012 CG LEU A 63 -1.336 0.888 4.933 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -1.612 2.347 4.612 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -1.271 0.068 3.654 1.00 0.00 C ATOM 0 H LEU A 63 -2.146 1.343 7.680 1.00 0.00 H new ATOM 0 HA LEU A 63 0.662 0.477 7.740 1.00 0.00 H new ATOM 0 HB2 LEU A 63 0.726 1.351 5.287 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.295 -0.312 5.634 1.00 0.00 H new ATOM 0 HG LEU A 63 -2.159 0.524 5.549 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -2.537 2.425 4.041 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -1.709 2.912 5.539 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.788 2.752 4.024 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.196 0.196 3.092 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.429 0.404 3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -1.141 -0.985 3.903 1.00 0.00 H new ATOM 1026 N THR A 64 1.422 2.831 7.798 1.00 0.00 N ATOM 1027 CA THR A 64 1.826 4.183 8.144 1.00 0.00 C ATOM 1028 C THR A 64 2.689 4.802 7.042 1.00 0.00 C ATOM 1029 O THR A 64 3.545 4.136 6.458 1.00 0.00 O ATOM 1030 CB THR A 64 2.609 4.182 9.475 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.853 3.485 10.473 1.00 0.00 O ATOM 1032 CG2 THR A 64 2.897 5.597 9.957 1.00 0.00 C ATOM 0 H THR A 64 2.183 2.152 7.803 1.00 0.00 H new ATOM 0 HA THR A 64 0.923 4.783 8.254 1.00 0.00 H new ATOM 0 HB THR A 64 3.562 3.682 9.305 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.350 3.482 11.318 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.449 5.556 10.896 1.00 0.00 H new ATOM 0 HG22 THR A 64 3.491 6.122 9.209 1.00 0.00 H new ATOM 0 HG23 THR A 64 1.957 6.127 10.112 1.00 0.00 H new ATOM 1040 N VAL A 65 2.452 6.077 6.761 1.00 0.00 N ATOM 1041 CA VAL A 65 3.246 6.812 5.788 1.00 0.00 C ATOM 1042 C VAL A 65 4.687 6.947 6.265 1.00 0.00 C ATOM 1043 O VAL A 65 4.943 7.354 7.400 1.00 0.00 O ATOM 1044 CB VAL A 65 2.646 8.209 5.524 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.573 9.059 4.667 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.292 8.070 4.854 1.00 0.00 C ATOM 0 H VAL A 65 1.711 6.626 7.197 1.00 0.00 H new ATOM 0 HA VAL A 65 3.233 6.249 4.855 1.00 0.00 H new ATOM 0 HB VAL A 65 2.525 8.713 6.483 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.120 10.036 4.500 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.528 9.184 5.178 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.736 8.566 3.708 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.874 9.060 4.670 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.407 7.543 3.907 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.621 7.507 5.503 1.00 0.00 H new ATOM 1056 N GLY A 66 5.618 6.585 5.398 1.00 0.00 N ATOM 1057 CA GLY A 66 7.020 6.620 5.752 1.00 0.00 C ATOM 1058 C GLY A 66 7.513 5.276 6.242 1.00 0.00 C ATOM 1059 O GLY A 66 8.702 4.960 6.138 1.00 0.00 O ATOM 0 H GLY A 66 5.426 6.265 4.449 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.605 6.927 4.885 1.00 0.00 H new ATOM 0 HA3 GLY A 66 7.180 7.370 6.527 1.00 0.00 H new ATOM 1063 N ASP A 67 6.602 4.468 6.758 1.00 0.00 N ATOM 1064 CA ASP A 67 6.974 3.171 7.301 1.00 0.00 C ATOM 1065 C ASP A 67 7.248 2.183 6.177 1.00 0.00 C ATOM 1066 O ASP A 67 6.328 1.615 5.586 1.00 0.00 O ATOM 1067 CB ASP A 67 5.890 2.632 8.238 1.00 0.00 C ATOM 1068 CG ASP A 67 6.272 1.303 8.869 1.00 0.00 C ATOM 1069 OD1 ASP A 67 7.198 1.281 9.709 1.00 0.00 O ATOM 1070 OD2 ASP A 67 5.634 0.282 8.545 1.00 0.00 O ATOM 0 H ASP A 67 5.607 4.684 6.813 1.00 0.00 H new ATOM 0 HA ASP A 67 7.887 3.299 7.883 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.699 3.362 9.025 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.960 2.512 7.682 1.00 0.00 H new ATOM 1075 N GLN A 68 8.523 2.050 5.838 1.00 0.00 N ATOM 1076 CA GLN A 68 8.962 1.062 4.858 1.00 0.00 C ATOM 1077 C GLN A 68 8.602 -0.342 5.333 1.00 0.00 C ATOM 1078 O GLN A 68 8.951 -0.731 6.447 1.00 0.00 O ATOM 1079 CB GLN A 68 10.474 1.147 4.652 1.00 0.00 C ATOM 1080 CG GLN A 68 10.991 2.545 4.366 1.00 0.00 C ATOM 1081 CD GLN A 68 12.497 2.573 4.198 1.00 0.00 C ATOM 1082 OE1 GLN A 68 13.214 1.755 4.781 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.989 3.514 3.410 1.00 0.00 N ATOM 0 H GLN A 68 9.276 2.616 6.229 1.00 0.00 H new ATOM 0 HA GLN A 68 8.459 1.271 3.914 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.972 0.764 5.543 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.753 0.494 3.825 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.519 2.928 3.461 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.705 3.210 5.181 1.00 0.00 H new ATOM 0 HE21 GLN A 68 12.361 4.171 2.947 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.996 3.583 3.266 1.00 0.00 H new ATOM 1092 N GLY A 69 7.939 -1.107 4.481 1.00 0.00 N ATOM 1093 CA GLY A 69 7.507 -2.430 4.871 1.00 0.00 C ATOM 1094 C GLY A 69 7.185 -3.303 3.684 1.00 0.00 C ATOM 1095 O GLY A 69 7.162 -2.829 2.546 1.00 0.00 O ATOM 0 H GLY A 69 7.693 -0.836 3.529 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.288 -2.904 5.466 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.626 -2.349 5.508 1.00 0.00 H new ATOM 1099 N THR A 70 6.935 -4.574 3.944 1.00 0.00 N ATOM 1100 CA THR A 70 6.708 -5.543 2.891 1.00 0.00 C ATOM 1101 C THR A 70 5.258 -5.499 2.409 1.00 0.00 C ATOM 1102 O THR A 70 4.330 -5.336 3.202 1.00 0.00 O ATOM 1103 CB THR A 70 7.054 -6.964 3.384 1.00 0.00 C ATOM 1104 OG1 THR A 70 8.360 -6.965 3.983 1.00 0.00 O ATOM 1105 CG2 THR A 70 7.023 -7.967 2.240 1.00 0.00 C ATOM 0 H THR A 70 6.884 -4.960 4.887 1.00 0.00 H new ATOM 0 HA THR A 70 7.358 -5.288 2.054 1.00 0.00 H new ATOM 0 HB THR A 70 6.306 -7.258 4.121 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.576 -7.868 4.296 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.271 -8.959 2.619 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.026 -7.986 1.799 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.750 -7.676 1.481 1.00 0.00 H new ATOM 1113 N LEU A 71 5.067 -5.646 1.110 1.00 0.00 N ATOM 1114 CA LEU A 71 3.738 -5.647 0.531 1.00 0.00 C ATOM 1115 C LEU A 71 3.455 -6.991 -0.123 1.00 0.00 C ATOM 1116 O LEU A 71 4.254 -7.483 -0.915 1.00 0.00 O ATOM 1117 CB LEU A 71 3.609 -4.523 -0.501 1.00 0.00 C ATOM 1118 CG LEU A 71 2.244 -4.414 -1.184 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.158 -4.134 -0.159 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.267 -3.327 -2.248 1.00 0.00 C ATOM 0 H LEU A 71 5.821 -5.767 0.434 1.00 0.00 H new ATOM 0 HA LEU A 71 3.010 -5.479 1.325 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.828 -3.575 -0.010 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.370 -4.668 -1.268 1.00 0.00 H new ATOM 0 HG LEU A 71 2.023 -5.365 -1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.194 -4.059 -0.662 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.126 -4.945 0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.374 -3.196 0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.288 -3.263 -2.724 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.509 -2.370 -1.785 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.020 -3.568 -2.998 1.00 0.00 H new ATOM 1132 N SER A 72 2.329 -7.586 0.241 1.00 0.00 N ATOM 1133 CA SER A 72 1.909 -8.861 -0.313 1.00 0.00 C ATOM 1134 C SER A 72 0.796 -8.643 -1.326 1.00 0.00 C ATOM 1135 O SER A 72 -0.289 -8.160 -0.980 1.00 0.00 O ATOM 1136 CB SER A 72 1.425 -9.771 0.810 1.00 0.00 C ATOM 1137 OG SER A 72 2.409 -9.881 1.826 1.00 0.00 O ATOM 0 H SER A 72 1.683 -7.198 0.928 1.00 0.00 H new ATOM 0 HA SER A 72 2.754 -9.332 -0.815 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.501 -9.375 1.233 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.195 -10.759 0.411 1.00 0.00 H new ATOM 0 HG SER A 72 2.029 -10.347 2.600 1.00 0.00 H new ATOM 1143 N TYR A 73 1.065 -8.968 -2.576 1.00 0.00 N ATOM 1144 CA TYR A 73 0.071 -8.827 -3.620 1.00 0.00 C ATOM 1145 C TYR A 73 0.201 -9.948 -4.641 1.00 0.00 C ATOM 1146 O TYR A 73 1.200 -10.666 -4.668 1.00 0.00 O ATOM 1147 CB TYR A 73 0.190 -7.455 -4.302 1.00 0.00 C ATOM 1148 CG TYR A 73 1.522 -7.196 -4.976 1.00 0.00 C ATOM 1149 CD1 TYR A 73 2.599 -6.672 -4.270 1.00 0.00 C ATOM 1150 CD2 TYR A 73 1.698 -7.466 -6.328 1.00 0.00 C ATOM 1151 CE1 TYR A 73 3.810 -6.429 -4.890 1.00 0.00 C ATOM 1152 CE2 TYR A 73 2.904 -7.225 -6.954 1.00 0.00 C ATOM 1153 CZ TYR A 73 3.957 -6.708 -6.233 1.00 0.00 C ATOM 1154 OH TYR A 73 5.159 -6.466 -6.861 1.00 0.00 O ATOM 0 H TYR A 73 1.964 -9.331 -2.892 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.916 -8.895 -3.162 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -0.602 -7.364 -5.046 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.018 -6.678 -3.557 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.487 -6.451 -3.219 1.00 0.00 H new ATOM 0 HD2 TYR A 73 0.876 -7.872 -6.899 1.00 0.00 H new ATOM 0 HE1 TYR A 73 4.637 -6.023 -4.326 1.00 0.00 H new ATOM 0 HE2 TYR A 73 3.021 -7.441 -8.006 1.00 0.00 H new ATOM 0 HH TYR A 73 5.092 -6.719 -7.805 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.826 -10.112 -5.455 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.822 -11.113 -6.509 1.00 0.00 C ATOM 1166 C LYS A 74 -1.279 -10.463 -7.802 1.00 0.00 C ATOM 1167 O LYS A 74 -2.439 -10.060 -7.924 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.743 -12.283 -6.152 1.00 0.00 C ATOM 1169 CG LYS A 74 -1.344 -13.021 -4.883 1.00 0.00 C ATOM 1170 CD LYS A 74 -2.416 -14.009 -4.457 1.00 0.00 C ATOM 1171 CE LYS A 74 -2.087 -14.642 -3.117 1.00 0.00 C ATOM 1172 NZ LYS A 74 -3.192 -15.504 -2.624 1.00 0.00 N ATOM 0 H LYS A 74 -1.682 -9.559 -5.406 1.00 0.00 H new ATOM 0 HA LYS A 74 0.188 -11.506 -6.627 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.760 -11.909 -6.038 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.754 -12.989 -6.982 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -0.405 -13.549 -5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -1.170 -12.303 -4.082 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.378 -13.500 -4.394 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -2.517 -14.787 -5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -1.178 -15.236 -3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.884 -13.859 -2.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.927 -15.917 -1.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -4.054 -14.933 -2.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -3.369 -16.266 -3.309 1.00 0.00 H new ATOM 1186 N GLY A 75 -0.367 -10.340 -8.753 1.00 0.00 N ATOM 1187 CA GLY A 75 -0.686 -9.635 -9.973 1.00 0.00 C ATOM 1188 C GLY A 75 -0.793 -8.147 -9.725 1.00 0.00 C ATOM 1189 O GLY A 75 0.194 -7.493 -9.390 1.00 0.00 O ATOM 0 H GLY A 75 0.581 -10.713 -8.702 1.00 0.00 H new ATOM 0 HA2 GLY A 75 0.083 -9.829 -10.721 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -1.626 -10.009 -10.378 1.00 0.00 H new ATOM 1193 N THR A 76 -1.988 -7.607 -9.890 1.00 0.00 N ATOM 1194 CA THR A 76 -2.221 -6.201 -9.605 1.00 0.00 C ATOM 1195 C THR A 76 -3.233 -6.032 -8.473 1.00 0.00 C ATOM 1196 O THR A 76 -3.750 -4.937 -8.250 1.00 0.00 O ATOM 1197 CB THR A 76 -2.714 -5.450 -10.857 1.00 0.00 C ATOM 1198 OG1 THR A 76 -3.851 -6.120 -11.420 1.00 0.00 O ATOM 1199 CG2 THR A 76 -1.607 -5.350 -11.899 1.00 0.00 C ATOM 0 H THR A 76 -2.808 -8.117 -10.218 1.00 0.00 H new ATOM 0 HA THR A 76 -1.268 -5.773 -9.295 1.00 0.00 H new ATOM 0 HB THR A 76 -3.002 -4.442 -10.558 1.00 0.00 H new ATOM 0 HG1 THR A 76 -4.157 -5.634 -12.214 1.00 0.00 H new ATOM 0 HG21 THR A 76 -1.978 -4.816 -12.774 1.00 0.00 H new ATOM 0 HG22 THR A 76 -0.758 -4.811 -11.478 1.00 0.00 H new ATOM 0 HG23 THR A 76 -1.291 -6.351 -12.192 1.00 0.00 H new ATOM 1207 N ARG A 77 -3.513 -7.113 -7.751 1.00 0.00 N ATOM 1208 CA ARG A 77 -4.489 -7.055 -6.670 1.00 0.00 C ATOM 1209 C ARG A 77 -3.805 -7.000 -5.307 1.00 0.00 C ATOM 1210 O ARG A 77 -2.942 -7.826 -4.993 1.00 0.00 O ATOM 1211 CB ARG A 77 -5.452 -8.244 -6.734 1.00 0.00 C ATOM 1212 CG ARG A 77 -6.527 -8.202 -5.654 1.00 0.00 C ATOM 1213 CD ARG A 77 -7.612 -9.244 -5.880 1.00 0.00 C ATOM 1214 NE ARG A 77 -7.093 -10.611 -5.852 1.00 0.00 N ATOM 1215 CZ ARG A 77 -7.795 -11.663 -5.434 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -9.028 -11.507 -4.958 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -7.262 -12.874 -5.489 1.00 0.00 N ATOM 0 H ARG A 77 -3.084 -8.028 -7.892 1.00 0.00 H new ATOM 0 HA ARG A 77 -5.064 -6.138 -6.799 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -5.930 -8.264 -7.713 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.884 -9.169 -6.637 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -6.067 -8.365 -4.680 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -6.978 -7.210 -5.631 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -8.380 -9.135 -5.114 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -8.092 -9.061 -6.841 1.00 0.00 H new ATOM 0 HE ARG A 77 -6.137 -10.768 -6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -9.443 -10.576 -4.911 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -9.558 -12.318 -4.640 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -6.317 -12.999 -5.851 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -7.797 -13.682 -5.170 1.00 0.00 H new ATOM 1231 N PHE A 78 -4.200 -6.009 -4.519 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.701 -5.829 -3.158 1.00 0.00 C ATOM 1233 C PHE A 78 -4.204 -6.956 -2.261 1.00 0.00 C ATOM 1234 O PHE A 78 -5.411 -7.128 -2.092 1.00 0.00 O ATOM 1235 CB PHE A 78 -4.184 -4.469 -2.630 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.614 -4.047 -1.301 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -4.225 -4.423 -0.113 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -2.486 -3.244 -1.241 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -3.717 -4.011 1.105 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -1.979 -2.823 -0.026 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.592 -3.208 1.149 1.00 0.00 C ATOM 0 H PHE A 78 -4.878 -5.303 -4.805 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.611 -5.855 -3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.940 -3.705 -3.369 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -5.270 -4.497 -2.547 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -5.108 -5.045 -0.140 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -1.997 -2.943 -2.156 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -4.199 -4.316 2.022 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -1.103 -2.192 0.004 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.195 -2.883 2.099 1.00 0.00 H new ATOM 1251 N VAL A 79 -3.283 -7.734 -1.709 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.656 -8.817 -0.810 1.00 0.00 C ATOM 1253 C VAL A 79 -3.537 -8.364 0.639 1.00 0.00 C ATOM 1254 O VAL A 79 -4.442 -8.584 1.445 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.789 -10.076 -1.037 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -3.189 -11.193 -0.082 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.902 -10.546 -2.478 1.00 0.00 C ATOM 0 H VAL A 79 -2.280 -7.637 -1.866 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.692 -9.079 -1.027 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.751 -9.812 -0.836 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -2.564 -12.067 -0.263 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -3.056 -10.858 0.946 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -4.234 -11.455 -0.246 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -2.285 -11.433 -2.621 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.941 -10.787 -2.702 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.561 -9.756 -3.146 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.421 -7.725 0.965 1.00 0.00 N ATOM 1268 CA GLY A 80 -2.229 -7.215 2.304 1.00 0.00 C ATOM 1269 C GLY A 80 -0.859 -6.602 2.496 1.00 0.00 C ATOM 1270 O GLY A 80 0.114 -7.028 1.873 1.00 0.00 O ATOM 0 H GLY A 80 -1.646 -7.552 0.324 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.992 -6.467 2.518 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.366 -8.024 3.021 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.779 -5.592 3.347 1.00 0.00 N ATOM 1275 CA PHE A 81 0.493 -4.966 3.666 1.00 0.00 C ATOM 1276 C PHE A 81 1.047 -5.574 4.947 1.00 0.00 C ATOM 1277 O PHE A 81 0.339 -5.674 5.951 1.00 0.00 O ATOM 1278 CB PHE A 81 0.319 -3.451 3.823 1.00 0.00 C ATOM 1279 CG PHE A 81 1.612 -2.706 4.022 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.423 -2.402 2.939 1.00 0.00 C ATOM 1281 CD2 PHE A 81 2.012 -2.304 5.287 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.608 -1.714 3.115 1.00 0.00 C ATOM 1283 CE2 PHE A 81 3.198 -1.617 5.468 1.00 0.00 C ATOM 1284 CZ PHE A 81 3.996 -1.320 4.382 1.00 0.00 C ATOM 0 H PHE A 81 -1.582 -5.188 3.830 1.00 0.00 H new ATOM 0 HA PHE A 81 1.196 -5.144 2.852 1.00 0.00 H new ATOM 0 HB2 PHE A 81 -0.182 -3.059 2.938 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.336 -3.256 4.673 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.125 -2.707 1.947 1.00 0.00 H new ATOM 0 HD2 PHE A 81 1.390 -2.530 6.141 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.231 -1.484 2.263 1.00 0.00 H new ATOM 0 HE2 PHE A 81 3.500 -1.313 6.459 1.00 0.00 H new ATOM 0 HZ PHE A 81 4.921 -0.781 4.522 1.00 0.00 H new ATOM 1294 N VAL A 82 2.303 -5.988 4.912 1.00 0.00 N ATOM 1295 CA VAL A 82 2.914 -6.646 6.053 1.00 0.00 C ATOM 1296 C VAL A 82 4.162 -5.898 6.499 1.00 0.00 C ATOM 1297 O VAL A 82 5.249 -6.088 5.952 1.00 0.00 O ATOM 1298 CB VAL A 82 3.282 -8.115 5.743 1.00 0.00 C ATOM 1299 CG1 VAL A 82 3.847 -8.805 6.976 1.00 0.00 C ATOM 1300 CG2 VAL A 82 2.074 -8.877 5.216 1.00 0.00 C ATOM 0 H VAL A 82 2.918 -5.880 4.106 1.00 0.00 H new ATOM 0 HA VAL A 82 2.176 -6.639 6.855 1.00 0.00 H new ATOM 0 HB VAL A 82 4.050 -8.111 4.970 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.098 -9.837 6.732 1.00 0.00 H new ATOM 0 HG12 VAL A 82 4.744 -8.282 7.307 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.104 -8.791 7.773 1.00 0.00 H new ATOM 0 HG21 VAL A 82 2.358 -9.908 5.005 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.281 -8.865 5.964 1.00 0.00 H new ATOM 0 HG23 VAL A 82 1.717 -8.405 4.301 1.00 0.00 H new ATOM 1310 N SER A 83 3.991 -5.022 7.470 1.00 0.00 N ATOM 1311 CA SER A 83 5.114 -4.322 8.061 1.00 0.00 C ATOM 1312 C SER A 83 5.651 -5.131 9.230 1.00 0.00 C ATOM 1313 O SER A 83 4.929 -5.938 9.820 1.00 0.00 O ATOM 1314 CB SER A 83 4.697 -2.926 8.532 1.00 0.00 C ATOM 1315 OG SER A 83 5.782 -2.248 9.144 1.00 0.00 O ATOM 0 H SER A 83 3.083 -4.778 7.867 1.00 0.00 H new ATOM 0 HA SER A 83 5.894 -4.205 7.309 1.00 0.00 H new ATOM 0 HB2 SER A 83 4.334 -2.346 7.684 1.00 0.00 H new ATOM 0 HB3 SER A 83 3.871 -3.009 9.238 1.00 0.00 H new ATOM 0 HG SER A 83 5.862 -1.348 8.764 1.00 0.00 H new