USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 413 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot 130:sc= -1.06! USER MOD Set 1.2: A 37 CYS SG : rot -43:sc= -0.247 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -3.65! C(o=-6.5!,f=-9.9!) USER MOD Set 1.4: A 59 CYS SG : rot 173:sc= -1.51 USER MOD Set 2.1: A 8 CYS SG : rot -40:sc= 0.679 USER MOD Set 2.2: A 11 CYS SG : rot -61:sc= -1.38 USER MOD Set 2.3: A 28 HIS :FLIP no HD1:sc= -1.26 F(o=-4.2,f=-3.4) USER MOD Set 2.4: A 31 CYS SG : rot 70:sc= -1.38 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0781 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -171:sc= 0 (180deg=-0.0815) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0301 K(o=-0.03,f=-2.4!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 70:sc= 0.296 USER MOD Single : A 61 GLN : amide:sc= -0.0624 X(o=-0.062,f=-0.062) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.214 12.725 4.654 1.00 0.00 N ATOM 60 CA GLY A 7 7.295 12.216 3.297 1.00 0.00 C ATOM 61 C GLY A 7 6.782 10.794 3.181 1.00 0.00 C ATOM 62 O GLY A 7 5.593 10.571 2.952 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.719 12.862 2.635 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.330 12.254 2.959 1.00 0.00 H new ATOM 66 N CYS A 8 7.682 9.828 3.336 1.00 0.00 N ATOM 67 CA CYS A 8 7.316 8.420 3.245 1.00 0.00 C ATOM 68 C CYS A 8 6.875 7.883 4.603 1.00 0.00 C ATOM 69 O CYS A 8 7.597 8.003 5.593 1.00 0.00 O ATOM 70 CB CYS A 8 8.493 7.598 2.717 1.00 0.00 C ATOM 71 SG CYS A 8 8.058 5.895 2.241 1.00 0.00 S ATOM 0 H CYS A 8 8.670 9.995 3.525 1.00 0.00 H new ATOM 0 HA CYS A 8 6.480 8.333 2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.919 8.108 1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.269 7.563 3.481 1.00 0.00 H new ATOM 0 HG CYS A 8 7.221 5.403 3.106 1.00 0.00 H new ATOM 76 N ASP A 9 5.686 7.291 4.642 1.00 0.00 N ATOM 77 CA ASP A 9 5.150 6.735 5.879 1.00 0.00 C ATOM 78 C ASP A 9 5.392 5.230 5.947 1.00 0.00 C ATOM 79 O ASP A 9 4.516 4.469 6.359 1.00 0.00 O ATOM 80 CB ASP A 9 3.653 7.029 5.988 1.00 0.00 C ATOM 81 CG ASP A 9 3.100 6.718 7.365 1.00 0.00 C ATOM 82 OD1 ASP A 9 2.745 5.546 7.611 1.00 0.00 O ATOM 83 OD2 ASP A 9 3.023 7.646 8.196 1.00 0.00 O ATOM 0 H ASP A 9 5.076 7.184 3.832 1.00 0.00 H new ATOM 0 HA ASP A 9 5.667 7.206 6.715 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.474 8.079 5.757 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.115 6.442 5.243 1.00 0.00 H new ATOM 88 N SER A 10 6.585 4.809 5.541 1.00 0.00 N ATOM 89 CA SER A 10 6.940 3.395 5.551 1.00 0.00 C ATOM 90 C SER A 10 8.398 3.204 5.961 1.00 0.00 C ATOM 91 O SER A 10 8.717 2.343 6.781 1.00 0.00 O ATOM 92 CB SER A 10 6.701 2.776 4.173 1.00 0.00 C ATOM 93 OG SER A 10 6.593 1.366 4.258 1.00 0.00 O ATOM 0 H SER A 10 7.322 5.427 5.201 1.00 0.00 H new ATOM 0 HA SER A 10 6.306 2.892 6.281 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.790 3.188 3.739 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.520 3.041 3.505 1.00 0.00 H new ATOM 0 HG SER A 10 6.439 0.995 3.364 1.00 0.00 H new ATOM 99 N CYS A 11 9.279 4.014 5.382 1.00 0.00 N ATOM 100 CA CYS A 11 10.703 3.936 5.685 1.00 0.00 C ATOM 101 C CYS A 11 11.172 5.189 6.419 1.00 0.00 C ATOM 102 O CYS A 11 12.334 5.291 6.810 1.00 0.00 O ATOM 103 CB CYS A 11 11.509 3.753 4.397 1.00 0.00 C ATOM 104 SG CYS A 11 11.489 5.203 3.295 1.00 0.00 S ATOM 0 H CYS A 11 9.031 4.732 4.701 1.00 0.00 H new ATOM 0 HA CYS A 11 10.866 3.075 6.333 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.542 3.522 4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.117 2.893 3.855 1.00 0.00 H new ATOM 0 HG CYS A 11 10.268 5.447 2.920 1.00 0.00 H new ATOM 109 N GLU A 12 10.260 6.138 6.601 1.00 0.00 N ATOM 110 CA GLU A 12 10.581 7.384 7.287 1.00 0.00 C ATOM 111 C GLU A 12 11.710 8.122 6.574 1.00 0.00 C ATOM 112 O GLU A 12 12.701 8.511 7.192 1.00 0.00 O ATOM 113 CB GLU A 12 10.976 7.105 8.739 1.00 0.00 C ATOM 114 CG GLU A 12 9.801 6.736 9.629 1.00 0.00 C ATOM 115 CD GLU A 12 10.187 6.635 11.092 1.00 0.00 C ATOM 116 OE1 GLU A 12 10.205 7.680 11.775 1.00 0.00 O ATOM 117 OE2 GLU A 12 10.471 5.510 11.554 1.00 0.00 O ATOM 0 H GLU A 12 9.293 6.068 6.283 1.00 0.00 H new ATOM 0 HA GLU A 12 9.693 8.016 7.274 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.705 6.295 8.759 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.468 7.987 9.149 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.015 7.483 9.515 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.386 5.783 9.300 1.00 0.00 H new ATOM 124 N LYS A 13 11.553 8.312 5.268 1.00 0.00 N ATOM 125 CA LYS A 13 12.557 9.004 4.469 1.00 0.00 C ATOM 126 C LYS A 13 11.899 9.934 3.455 1.00 0.00 C ATOM 127 O LYS A 13 11.027 9.518 2.691 1.00 0.00 O ATOM 128 CB LYS A 13 13.449 7.992 3.746 1.00 0.00 C ATOM 129 CG LYS A 13 14.165 7.034 4.682 1.00 0.00 C ATOM 130 CD LYS A 13 15.659 7.001 4.410 1.00 0.00 C ATOM 131 CE LYS A 13 16.449 6.681 5.670 1.00 0.00 C ATOM 132 NZ LYS A 13 17.609 7.597 5.845 1.00 0.00 N ATOM 0 H LYS A 13 10.739 7.996 4.740 1.00 0.00 H new ATOM 0 HA LYS A 13 13.170 9.604 5.141 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.840 7.417 3.048 1.00 0.00 H new ATOM 0 HB3 LYS A 13 14.190 8.530 3.155 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.989 7.334 5.715 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.751 6.032 4.566 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.874 6.255 3.645 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.979 7.965 4.014 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.794 6.755 6.538 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.803 5.651 5.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 18.121 7.346 6.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 18.248 7.508 5.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.270 8.578 5.914 1.00 0.00 H new ATOM 146 N TYR A 14 12.322 11.193 3.452 1.00 0.00 N ATOM 147 CA TYR A 14 11.773 12.182 2.532 1.00 0.00 C ATOM 148 C TYR A 14 11.772 11.653 1.101 1.00 0.00 C ATOM 149 O TYR A 14 12.601 10.820 0.734 1.00 0.00 O ATOM 150 CB TYR A 14 12.577 13.481 2.606 1.00 0.00 C ATOM 151 CG TYR A 14 11.842 14.681 2.055 1.00 0.00 C ATOM 152 CD1 TYR A 14 10.709 15.177 2.688 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.279 15.318 0.900 1.00 0.00 C ATOM 154 CE1 TYR A 14 10.033 16.273 2.187 1.00 0.00 C ATOM 155 CE2 TYR A 14 11.610 16.416 0.393 1.00 0.00 C ATOM 156 CZ TYR A 14 10.488 16.889 1.040 1.00 0.00 C ATOM 157 OH TYR A 14 9.818 17.981 0.538 1.00 0.00 O ATOM 0 H TYR A 14 13.044 11.553 4.077 1.00 0.00 H new ATOM 0 HA TYR A 14 10.743 12.383 2.827 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.844 13.675 3.645 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.509 13.353 2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.351 14.698 3.587 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.156 14.949 0.390 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.153 16.645 2.691 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.964 16.901 -0.505 1.00 0.00 H new ATOM 0 HH TYR A 14 10.268 18.297 -0.273 1.00 0.00 H new ATOM 167 N ILE A 15 10.834 12.143 0.297 1.00 0.00 N ATOM 168 CA ILE A 15 10.725 11.722 -1.094 1.00 0.00 C ATOM 169 C ILE A 15 11.084 12.861 -2.043 1.00 0.00 C ATOM 170 O ILE A 15 10.511 13.948 -1.972 1.00 0.00 O ATOM 171 CB ILE A 15 9.305 11.224 -1.422 1.00 0.00 C ATOM 172 CG1 ILE A 15 8.809 10.274 -0.330 1.00 0.00 C ATOM 173 CG2 ILE A 15 9.285 10.537 -2.779 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.319 10.361 -0.084 1.00 0.00 C ATOM 0 H ILE A 15 10.139 12.832 0.585 1.00 0.00 H new ATOM 0 HA ILE A 15 11.430 10.902 -1.231 1.00 0.00 H new ATOM 0 HB ILE A 15 8.635 12.083 -1.462 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.064 9.251 -0.606 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.336 10.494 0.599 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.275 10.191 -2.997 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.601 11.242 -3.548 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.965 9.686 -2.766 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.039 9.660 0.702 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.060 11.374 0.223 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.784 10.112 -1.000 1.00 0.00 H new ATOM 186 N THR A 16 12.037 12.603 -2.934 1.00 0.00 N ATOM 187 CA THR A 16 12.472 13.605 -3.898 1.00 0.00 C ATOM 188 C THR A 16 11.682 13.499 -5.197 1.00 0.00 C ATOM 189 O THR A 16 11.218 14.502 -5.737 1.00 0.00 O ATOM 190 CB THR A 16 13.974 13.467 -4.212 1.00 0.00 C ATOM 191 OG1 THR A 16 14.234 12.194 -4.812 1.00 0.00 O ATOM 192 CG2 THR A 16 14.807 13.618 -2.948 1.00 0.00 C ATOM 0 H THR A 16 12.522 11.709 -3.007 1.00 0.00 H new ATOM 0 HA THR A 16 12.290 14.579 -3.444 1.00 0.00 H new ATOM 0 HB THR A 16 14.252 14.259 -4.908 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.191 12.115 -5.010 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.864 13.517 -3.195 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.629 14.600 -2.510 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.526 12.845 -2.232 1.00 0.00 H new ATOM 200 N GLY A 17 11.530 12.275 -5.694 1.00 0.00 N ATOM 201 CA GLY A 17 10.794 12.060 -6.926 1.00 0.00 C ATOM 202 C GLY A 17 9.294 12.138 -6.726 1.00 0.00 C ATOM 203 O GLY A 17 8.808 12.937 -5.925 1.00 0.00 O ATOM 0 H GLY A 17 11.904 11.428 -5.265 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.098 12.804 -7.662 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.053 11.083 -7.334 1.00 0.00 H new ATOM 207 N ARG A 18 8.557 11.308 -7.457 1.00 0.00 N ATOM 208 CA ARG A 18 7.103 11.288 -7.358 1.00 0.00 C ATOM 209 C ARG A 18 6.649 10.418 -6.189 1.00 0.00 C ATOM 210 O ARG A 18 7.160 9.316 -5.986 1.00 0.00 O ATOM 211 CB ARG A 18 6.488 10.771 -8.660 1.00 0.00 C ATOM 212 CG ARG A 18 6.812 11.632 -9.870 1.00 0.00 C ATOM 213 CD ARG A 18 6.730 10.833 -11.161 1.00 0.00 C ATOM 214 NE ARG A 18 7.992 10.849 -11.896 1.00 0.00 N ATOM 215 CZ ARG A 18 9.001 10.023 -11.642 1.00 0.00 C ATOM 216 NH1 ARG A 18 8.896 9.121 -10.676 1.00 0.00 N ATOM 217 NH2 ARG A 18 10.118 10.099 -12.354 1.00 0.00 N ATOM 0 H ARG A 18 8.943 10.640 -8.124 1.00 0.00 H new ATOM 0 HA ARG A 18 6.763 12.309 -7.183 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.842 9.756 -8.841 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.406 10.715 -8.544 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.119 12.472 -9.916 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.813 12.050 -9.763 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.456 9.803 -10.933 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.939 11.241 -11.790 1.00 0.00 H new ATOM 0 HE ARG A 18 8.105 11.532 -12.645 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.039 9.060 -10.126 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.672 8.488 -10.483 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.203 10.792 -13.097 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.892 9.464 -12.158 1.00 0.00 H new ATOM 231 N VAL A 19 5.687 10.922 -5.422 1.00 0.00 N ATOM 232 CA VAL A 19 5.164 10.191 -4.273 1.00 0.00 C ATOM 233 C VAL A 19 3.823 9.543 -4.598 1.00 0.00 C ATOM 234 O VAL A 19 3.073 10.034 -5.443 1.00 0.00 O ATOM 235 CB VAL A 19 4.994 11.113 -3.051 1.00 0.00 C ATOM 236 CG1 VAL A 19 6.160 12.085 -2.949 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.672 11.860 -3.128 1.00 0.00 C ATOM 0 H VAL A 19 5.254 11.833 -5.575 1.00 0.00 H new ATOM 0 HA VAL A 19 5.891 9.415 -4.034 1.00 0.00 H new ATOM 0 HB VAL A 19 4.986 10.498 -2.151 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.023 12.728 -2.080 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.091 11.527 -2.844 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.203 12.697 -3.850 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.568 12.507 -2.257 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.648 12.465 -4.034 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.850 11.144 -3.148 1.00 0.00 H new ATOM 247 N LEU A 20 3.526 8.439 -3.922 1.00 0.00 N ATOM 248 CA LEU A 20 2.274 7.723 -4.138 1.00 0.00 C ATOM 249 C LEU A 20 1.219 8.154 -3.124 1.00 0.00 C ATOM 250 O LEU A 20 1.236 7.717 -1.974 1.00 0.00 O ATOM 251 CB LEU A 20 2.503 6.214 -4.043 1.00 0.00 C ATOM 252 CG LEU A 20 3.086 5.543 -5.287 1.00 0.00 C ATOM 253 CD1 LEU A 20 3.872 4.299 -4.905 1.00 0.00 C ATOM 254 CD2 LEU A 20 1.980 5.197 -6.274 1.00 0.00 C ATOM 0 H LEU A 20 4.135 8.020 -3.219 1.00 0.00 H new ATOM 0 HA LEU A 20 1.912 7.967 -5.137 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.171 6.020 -3.204 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.551 5.736 -3.810 1.00 0.00 H new ATOM 0 HG LEU A 20 3.768 6.244 -5.768 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.279 3.836 -5.804 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.688 4.575 -4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.213 3.593 -4.399 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.413 4.720 -7.153 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.272 4.515 -5.803 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.462 6.108 -6.573 1.00 0.00 H new ATOM 266 N GLU A 21 0.301 9.010 -3.561 1.00 0.00 N ATOM 267 CA GLU A 21 -0.763 9.498 -2.690 1.00 0.00 C ATOM 268 C GLU A 21 -1.912 8.496 -2.621 1.00 0.00 C ATOM 269 O GLU A 21 -2.706 8.380 -3.555 1.00 0.00 O ATOM 270 CB GLU A 21 -1.280 10.850 -3.188 1.00 0.00 C ATOM 271 CG GLU A 21 -1.824 10.809 -4.606 1.00 0.00 C ATOM 272 CD GLU A 21 -3.292 11.182 -4.678 1.00 0.00 C ATOM 273 OE1 GLU A 21 -4.095 10.576 -3.938 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.638 12.079 -5.475 1.00 0.00 O ATOM 0 H GLU A 21 0.272 9.380 -4.511 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.350 9.621 -1.689 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.065 11.199 -2.517 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.471 11.579 -3.139 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.248 11.491 -5.232 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.687 9.808 -5.015 1.00 0.00 H new ATOM 281 N ALA A 22 -1.993 7.773 -1.509 1.00 0.00 N ATOM 282 CA ALA A 22 -3.045 6.782 -1.317 1.00 0.00 C ATOM 283 C ALA A 22 -3.991 7.197 -0.195 1.00 0.00 C ATOM 284 O ALA A 22 -3.721 6.954 0.980 1.00 0.00 O ATOM 285 CB ALA A 22 -2.438 5.419 -1.021 1.00 0.00 C ATOM 0 H ALA A 22 -1.343 7.855 -0.727 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.623 6.718 -2.239 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.235 4.689 -0.880 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.808 5.112 -1.856 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.835 5.478 -0.115 1.00 0.00 H new ATOM 291 N GLY A 23 -5.103 7.825 -0.567 1.00 0.00 N ATOM 292 CA GLY A 23 -6.072 8.264 0.420 1.00 0.00 C ATOM 293 C GLY A 23 -5.682 9.575 1.072 1.00 0.00 C ATOM 294 O GLY A 23 -6.203 10.632 0.716 1.00 0.00 O ATOM 0 H GLY A 23 -5.350 8.037 -1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.046 8.374 -0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.177 7.497 1.188 1.00 0.00 H new ATOM 298 N GLU A 24 -4.763 9.508 2.031 1.00 0.00 N ATOM 299 CA GLU A 24 -4.307 10.699 2.736 1.00 0.00 C ATOM 300 C GLU A 24 -2.862 10.536 3.201 1.00 0.00 C ATOM 301 O GLU A 24 -2.393 11.267 4.074 1.00 0.00 O ATOM 302 CB GLU A 24 -5.211 10.987 3.936 1.00 0.00 C ATOM 303 CG GLU A 24 -6.031 12.258 3.790 1.00 0.00 C ATOM 304 CD GLU A 24 -5.168 13.490 3.593 1.00 0.00 C ATOM 305 OE1 GLU A 24 -3.998 13.469 4.030 1.00 0.00 O ATOM 306 OE2 GLU A 24 -5.662 14.473 3.003 1.00 0.00 O ATOM 0 H GLU A 24 -4.320 8.641 2.337 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.356 11.540 2.044 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.886 10.144 4.082 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.597 11.062 4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.708 12.154 2.942 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.650 12.391 4.677 1.00 0.00 H new ATOM 313 N LYS A 25 -2.163 9.572 2.613 1.00 0.00 N ATOM 314 CA LYS A 25 -0.772 9.312 2.964 1.00 0.00 C ATOM 315 C LYS A 25 0.092 9.191 1.713 1.00 0.00 C ATOM 316 O LYS A 25 -0.404 8.870 0.633 1.00 0.00 O ATOM 317 CB LYS A 25 -0.666 8.031 3.796 1.00 0.00 C ATOM 318 CG LYS A 25 -1.062 8.216 5.250 1.00 0.00 C ATOM 319 CD LYS A 25 0.056 7.797 6.190 1.00 0.00 C ATOM 320 CE LYS A 25 0.796 9.003 6.747 1.00 0.00 C ATOM 321 NZ LYS A 25 0.384 9.311 8.145 1.00 0.00 N ATOM 0 H LYS A 25 -2.537 8.957 1.890 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.409 10.153 3.554 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.300 7.265 3.350 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.359 7.662 3.751 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.316 9.261 5.429 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.956 7.629 5.462 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.358 7.211 7.011 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.756 7.152 5.660 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.869 8.815 6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.607 9.870 6.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.911 10.139 8.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.635 9.515 8.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.588 8.494 8.755 1.00 0.00 H new ATOM 335 N HIS A 26 1.387 9.448 1.867 1.00 0.00 N ATOM 336 CA HIS A 26 2.321 9.366 0.749 1.00 0.00 C ATOM 337 C HIS A 26 3.313 8.225 0.953 1.00 0.00 C ATOM 338 O HIS A 26 3.579 7.815 2.083 1.00 0.00 O ATOM 339 CB HIS A 26 3.072 10.688 0.586 1.00 0.00 C ATOM 340 CG HIS A 26 2.173 11.865 0.369 1.00 0.00 C ATOM 341 ND1 HIS A 26 1.095 11.840 -0.491 1.00 0.00 N ATOM 342 CD2 HIS A 26 2.194 13.107 0.906 1.00 0.00 C ATOM 343 CE1 HIS A 26 0.494 13.016 -0.475 1.00 0.00 C ATOM 344 NE2 HIS A 26 1.141 13.803 0.366 1.00 0.00 N ATOM 0 H HIS A 26 1.814 9.715 2.754 1.00 0.00 H new ATOM 0 HA HIS A 26 1.748 9.169 -0.157 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.679 10.864 1.474 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.758 10.605 -0.257 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.907 13.481 1.626 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.378 13.288 -1.051 1.00 0.00 H new ATOM 0 HE2 HIS A 26 0.898 14.770 0.579 1.00 0.00 H new ATOM 352 N TYR A 27 3.856 7.716 -0.148 1.00 0.00 N ATOM 353 CA TYR A 27 4.816 6.620 -0.090 1.00 0.00 C ATOM 354 C TYR A 27 5.763 6.663 -1.285 1.00 0.00 C ATOM 355 O TYR A 27 5.434 7.217 -2.334 1.00 0.00 O ATOM 356 CB TYR A 27 4.086 5.277 -0.052 1.00 0.00 C ATOM 357 CG TYR A 27 3.127 5.141 1.110 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.594 4.907 2.397 1.00 0.00 C ATOM 359 CD2 TYR A 27 1.755 5.247 0.919 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.722 4.783 3.462 1.00 0.00 C ATOM 361 CE2 TYR A 27 0.876 5.124 1.978 1.00 0.00 C ATOM 362 CZ TYR A 27 1.364 4.892 3.247 1.00 0.00 C ATOM 363 OH TYR A 27 0.491 4.769 4.303 1.00 0.00 O ATOM 0 H TYR A 27 3.648 8.045 -1.091 1.00 0.00 H new ATOM 0 HA TYR A 27 5.404 6.732 0.821 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.536 5.146 -0.984 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.822 4.474 -0.001 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.657 4.820 2.568 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.369 5.428 -0.073 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.102 4.602 4.457 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.188 5.209 1.813 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.429 4.873 3.981 1.00 0.00 H new ATOM 373 N HIS A 28 6.943 6.073 -1.118 1.00 0.00 N ATOM 374 CA HIS A 28 7.940 6.041 -2.182 1.00 0.00 C ATOM 375 C HIS A 28 7.431 5.244 -3.380 1.00 0.00 C ATOM 376 O HIS A 28 6.514 4.430 -3.270 1.00 0.00 O ATOM 377 CB HIS A 28 9.246 5.434 -1.669 1.00 0.00 C ATOM 378 CG HIS A 28 10.209 6.449 -1.136 1.00 0.00 C ATOM 379 ND1 HIS A 28 10.741 7.553 -1.711 1.00 0.00 N flip ATOM 380 CD2 HIS A 28 10.737 6.390 0.137 1.00 0.00 C flip ATOM 381 CE1 HIS A 28 11.571 8.135 -0.785 1.00 0.00 C flip ATOM 382 NE2 HIS A 28 11.550 7.415 0.322 1.00 0.00 N flip ATOM 0 H HIS A 28 7.232 5.611 -0.256 1.00 0.00 H new ATOM 0 HA HIS A 28 8.126 7.066 -2.502 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.018 4.714 -0.883 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.723 4.882 -2.479 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.520 5.625 0.868 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.148 9.035 -0.937 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.072 7.616 1.175 1.00 0.00 H new ATOM 390 N PRO A 29 8.037 5.483 -4.552 1.00 0.00 N ATOM 391 CA PRO A 29 7.662 4.798 -5.792 1.00 0.00 C ATOM 392 C PRO A 29 8.051 3.324 -5.780 1.00 0.00 C ATOM 393 O PRO A 29 7.788 2.595 -6.737 1.00 0.00 O ATOM 394 CB PRO A 29 8.452 5.551 -6.866 1.00 0.00 C ATOM 395 CG PRO A 29 9.622 6.124 -6.144 1.00 0.00 C ATOM 396 CD PRO A 29 9.137 6.441 -4.756 1.00 0.00 C ATOM 0 HA PRO A 29 6.584 4.806 -5.952 1.00 0.00 H new ATOM 0 HB2 PRO A 29 8.769 4.882 -7.666 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.848 6.334 -7.326 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.449 5.415 -6.116 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.988 7.021 -6.644 1.00 0.00 H new ATOM 0 HD2 PRO A 29 9.926 6.311 -4.015 1.00 0.00 H new ATOM 0 HD3 PRO A 29 8.792 7.472 -4.676 1.00 0.00 H new ATOM 404 N SER A 30 8.677 2.890 -4.692 1.00 0.00 N ATOM 405 CA SER A 30 9.105 1.503 -4.557 1.00 0.00 C ATOM 406 C SER A 30 8.596 0.902 -3.250 1.00 0.00 C ATOM 407 O SER A 30 8.289 -0.289 -3.179 1.00 0.00 O ATOM 408 CB SER A 30 10.631 1.410 -4.614 1.00 0.00 C ATOM 409 OG SER A 30 11.214 1.829 -3.393 1.00 0.00 O ATOM 0 H SER A 30 8.900 3.479 -3.890 1.00 0.00 H new ATOM 0 HA SER A 30 8.682 0.936 -5.386 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.928 0.383 -4.829 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.006 2.028 -5.430 1.00 0.00 H new ATOM 0 HG SER A 30 12.189 1.758 -3.455 1.00 0.00 H new ATOM 415 N CYS A 31 8.510 1.734 -2.218 1.00 0.00 N ATOM 416 CA CYS A 31 8.039 1.287 -0.913 1.00 0.00 C ATOM 417 C CYS A 31 6.614 0.748 -1.003 1.00 0.00 C ATOM 418 O CYS A 31 6.322 -0.347 -0.524 1.00 0.00 O ATOM 419 CB CYS A 31 8.098 2.437 0.095 1.00 0.00 C ATOM 420 SG CYS A 31 9.778 2.821 0.687 1.00 0.00 S ATOM 0 H CYS A 31 8.760 2.722 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 31 8.692 0.482 -0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.673 3.330 -0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.471 2.188 0.951 1.00 0.00 H new ATOM 0 HG CYS A 31 10.467 3.355 -0.278 1.00 0.00 H new ATOM 425 N ALA A 32 5.732 1.526 -1.622 1.00 0.00 N ATOM 426 CA ALA A 32 4.339 1.127 -1.778 1.00 0.00 C ATOM 427 C ALA A 32 4.177 0.132 -2.922 1.00 0.00 C ATOM 428 O ALA A 32 4.184 0.512 -4.094 1.00 0.00 O ATOM 429 CB ALA A 32 3.462 2.349 -2.010 1.00 0.00 C ATOM 0 H ALA A 32 5.958 2.436 -2.023 1.00 0.00 H new ATOM 0 HA ALA A 32 4.023 0.636 -0.858 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.424 2.036 -2.125 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.545 3.024 -1.158 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.787 2.864 -2.914 1.00 0.00 H new ATOM 435 N LEU A 33 4.033 -1.142 -2.576 1.00 0.00 N ATOM 436 CA LEU A 33 3.871 -2.193 -3.575 1.00 0.00 C ATOM 437 C LEU A 33 2.595 -2.989 -3.325 1.00 0.00 C ATOM 438 O LEU A 33 2.378 -3.507 -2.228 1.00 0.00 O ATOM 439 CB LEU A 33 5.081 -3.128 -3.561 1.00 0.00 C ATOM 440 CG LEU A 33 6.448 -2.460 -3.709 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.559 -3.497 -3.647 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.520 -1.676 -5.011 1.00 0.00 C ATOM 0 H LEU A 33 4.025 -1.473 -1.611 1.00 0.00 H new ATOM 0 HA LEU A 33 3.796 -1.721 -4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 33 5.072 -3.687 -2.625 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.964 -3.853 -4.367 1.00 0.00 H new ATOM 0 HG LEU A 33 6.582 -1.764 -2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.525 -3.003 -3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.521 -4.014 -2.688 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.429 -4.218 -4.454 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.500 -1.207 -5.100 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.364 -2.352 -5.852 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.748 -0.907 -5.016 1.00 0.00 H new ATOM 454 N CYS A 34 1.753 -3.086 -4.348 1.00 0.00 N ATOM 455 CA CYS A 34 0.499 -3.821 -4.241 1.00 0.00 C ATOM 456 C CYS A 34 0.666 -5.057 -3.361 1.00 0.00 C ATOM 457 O CYS A 34 1.403 -5.982 -3.704 1.00 0.00 O ATOM 458 CB CYS A 34 0.005 -4.233 -5.630 1.00 0.00 C ATOM 459 SG CYS A 34 -1.392 -5.403 -5.605 1.00 0.00 S ATOM 0 H CYS A 34 1.917 -2.664 -5.262 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.239 -3.165 -3.780 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.293 -3.339 -6.178 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.832 -4.683 -6.180 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.337 -4.967 -6.385 1.00 0.00 H new ATOM 464 N VAL A 35 -0.024 -5.065 -2.225 1.00 0.00 N ATOM 465 CA VAL A 35 0.046 -6.186 -1.296 1.00 0.00 C ATOM 466 C VAL A 35 -0.222 -7.508 -2.008 1.00 0.00 C ATOM 467 O VAL A 35 0.306 -8.551 -1.623 1.00 0.00 O ATOM 468 CB VAL A 35 -0.962 -6.024 -0.143 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.716 -4.720 0.601 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.388 -6.087 -0.669 1.00 0.00 C ATOM 0 H VAL A 35 -0.638 -4.307 -1.926 1.00 0.00 H new ATOM 0 HA VAL A 35 1.056 -6.195 -0.887 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.822 -6.847 0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.437 -4.622 1.412 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.294 -4.720 1.011 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.828 -3.882 -0.087 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.087 -5.971 0.159 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.545 -5.286 -1.391 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.555 -7.049 -1.152 1.00 0.00 H new ATOM 480 N ARG A 36 -1.046 -7.455 -3.050 1.00 0.00 N ATOM 481 CA ARG A 36 -1.385 -8.648 -3.816 1.00 0.00 C ATOM 482 C ARG A 36 -0.179 -9.149 -4.605 1.00 0.00 C ATOM 483 O ARG A 36 0.429 -10.161 -4.254 1.00 0.00 O ATOM 484 CB ARG A 36 -2.545 -8.355 -4.769 1.00 0.00 C ATOM 485 CG ARG A 36 -3.225 -9.605 -5.304 1.00 0.00 C ATOM 486 CD ARG A 36 -4.652 -9.726 -4.792 1.00 0.00 C ATOM 487 NE ARG A 36 -5.305 -10.941 -5.271 1.00 0.00 N ATOM 488 CZ ARG A 36 -5.152 -12.131 -4.701 1.00 0.00 C ATOM 489 NH1 ARG A 36 -4.374 -12.265 -3.636 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.780 -13.190 -5.195 1.00 0.00 N ATOM 0 H ARG A 36 -1.491 -6.599 -3.383 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.687 -9.426 -3.115 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.284 -7.743 -4.251 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.175 -7.766 -5.608 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.229 -9.580 -6.394 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.655 -10.486 -5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.647 -9.723 -3.702 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.226 -8.856 -5.111 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.912 -10.872 -6.088 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.891 -11.453 -3.252 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.259 -13.180 -3.201 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.381 -13.091 -6.013 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.662 -14.103 -4.757 1.00 0.00 H new ATOM 504 N CYS A 37 0.162 -8.435 -5.672 1.00 0.00 N ATOM 505 CA CYS A 37 1.294 -8.806 -6.511 1.00 0.00 C ATOM 506 C CYS A 37 2.559 -8.073 -6.074 1.00 0.00 C ATOM 507 O CYS A 37 3.640 -8.658 -6.014 1.00 0.00 O ATOM 508 CB CYS A 37 0.992 -8.494 -7.979 1.00 0.00 C ATOM 509 SG CYS A 37 0.730 -6.724 -8.324 1.00 0.00 S ATOM 0 H CYS A 37 -0.330 -7.595 -5.976 1.00 0.00 H new ATOM 0 HA CYS A 37 1.460 -9.878 -6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.817 -8.855 -8.593 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.103 -9.048 -8.282 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.016 -6.206 -7.394 1.00 0.00 H new ATOM 514 N GLY A 38 2.416 -6.787 -5.769 1.00 0.00 N ATOM 515 CA GLY A 38 3.554 -5.994 -5.341 1.00 0.00 C ATOM 516 C GLY A 38 4.241 -5.295 -6.497 1.00 0.00 C ATOM 517 O GLY A 38 5.455 -5.094 -6.474 1.00 0.00 O ATOM 0 H GLY A 38 1.532 -6.280 -5.811 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.223 -5.251 -4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.271 -6.638 -4.832 1.00 0.00 H new ATOM 521 N GLN A 39 3.464 -4.926 -7.510 1.00 0.00 N ATOM 522 CA GLN A 39 4.007 -4.248 -8.681 1.00 0.00 C ATOM 523 C GLN A 39 3.868 -2.735 -8.547 1.00 0.00 C ATOM 524 O GLN A 39 2.781 -2.223 -8.279 1.00 0.00 O ATOM 525 CB GLN A 39 3.297 -4.727 -9.948 1.00 0.00 C ATOM 526 CG GLN A 39 3.658 -6.149 -10.347 1.00 0.00 C ATOM 527 CD GLN A 39 3.699 -6.340 -11.851 1.00 0.00 C ATOM 528 OE1 GLN A 39 4.521 -5.739 -12.543 1.00 0.00 O ATOM 529 NE2 GLN A 39 2.809 -7.182 -12.365 1.00 0.00 N ATOM 0 H GLN A 39 2.457 -5.085 -7.543 1.00 0.00 H new ATOM 0 HA GLN A 39 5.067 -4.492 -8.752 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.219 -4.663 -9.797 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.544 -4.054 -10.769 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.630 -6.405 -9.925 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.932 -6.839 -9.916 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.146 -7.659 -11.754 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.789 -7.352 -13.371 1.00 0.00 H new ATOM 538 N MET A 40 4.976 -2.025 -8.734 1.00 0.00 N ATOM 539 CA MET A 40 4.977 -0.570 -8.635 1.00 0.00 C ATOM 540 C MET A 40 3.900 0.036 -9.529 1.00 0.00 C ATOM 541 O MET A 40 3.281 -0.662 -10.332 1.00 0.00 O ATOM 542 CB MET A 40 6.349 -0.013 -9.018 1.00 0.00 C ATOM 543 CG MET A 40 7.443 -0.349 -8.017 1.00 0.00 C ATOM 544 SD MET A 40 8.372 -1.825 -8.475 1.00 0.00 S ATOM 545 CE MET A 40 9.816 -1.092 -9.241 1.00 0.00 C ATOM 0 H MET A 40 5.884 -2.433 -8.955 1.00 0.00 H new ATOM 0 HA MET A 40 4.760 -0.300 -7.602 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.630 -0.404 -9.996 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.278 1.070 -9.116 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.127 0.496 -7.935 1.00 0.00 H new ATOM 0 HG3 MET A 40 6.998 -0.495 -7.033 1.00 0.00 H new ATOM 0 HE1 MET A 40 10.489 -1.881 -9.578 1.00 0.00 H new ATOM 0 HE2 MET A 40 9.508 -0.488 -10.095 1.00 0.00 H new ATOM 0 HE3 MET A 40 10.331 -0.460 -8.517 1.00 0.00 H new ATOM 555 N PHE A 41 3.682 1.339 -9.385 1.00 0.00 N ATOM 556 CA PHE A 41 2.680 2.039 -10.179 1.00 0.00 C ATOM 557 C PHE A 41 3.283 3.266 -10.858 1.00 0.00 C ATOM 558 O PHE A 41 4.498 3.458 -10.849 1.00 0.00 O ATOM 559 CB PHE A 41 1.501 2.458 -9.297 1.00 0.00 C ATOM 560 CG PHE A 41 1.055 1.386 -8.344 1.00 0.00 C ATOM 561 CD1 PHE A 41 1.856 1.013 -7.277 1.00 0.00 C ATOM 562 CD2 PHE A 41 -0.165 0.752 -8.516 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.448 0.027 -6.397 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.578 -0.234 -7.640 1.00 0.00 C ATOM 565 CZ PHE A 41 0.230 -0.598 -6.580 1.00 0.00 C ATOM 0 H PHE A 41 4.186 1.931 -8.725 1.00 0.00 H new ATOM 0 HA PHE A 41 2.323 1.357 -10.951 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.780 3.345 -8.729 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.662 2.738 -9.934 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.810 1.498 -7.131 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.800 1.031 -9.344 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.081 -0.254 -5.568 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.532 -0.720 -7.784 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.090 -1.370 -5.896 1.00 0.00 H new ATOM 575 N ALA A 42 2.423 4.091 -11.446 1.00 0.00 N ATOM 576 CA ALA A 42 2.870 5.300 -12.128 1.00 0.00 C ATOM 577 C ALA A 42 2.650 6.534 -11.259 1.00 0.00 C ATOM 578 O ALA A 42 2.506 6.429 -10.042 1.00 0.00 O ATOM 579 CB ALA A 42 2.146 5.453 -13.458 1.00 0.00 C ATOM 0 H ALA A 42 1.414 3.945 -11.464 1.00 0.00 H new ATOM 0 HA ALA A 42 3.939 5.207 -12.317 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.489 6.359 -13.957 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.357 4.590 -14.089 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.072 5.520 -13.282 1.00 0.00 H new ATOM 585 N GLU A 43 2.626 7.702 -11.893 1.00 0.00 N ATOM 586 CA GLU A 43 2.426 8.956 -11.177 1.00 0.00 C ATOM 587 C GLU A 43 0.985 9.438 -11.317 1.00 0.00 C ATOM 588 O GLU A 43 0.719 10.639 -11.329 1.00 0.00 O ATOM 589 CB GLU A 43 3.387 10.026 -11.698 1.00 0.00 C ATOM 590 CG GLU A 43 3.087 10.473 -13.119 1.00 0.00 C ATOM 591 CD GLU A 43 3.449 11.925 -13.363 1.00 0.00 C ATOM 592 OE1 GLU A 43 3.328 12.732 -12.417 1.00 0.00 O ATOM 593 OE2 GLU A 43 3.852 12.255 -14.497 1.00 0.00 O ATOM 0 H GLU A 43 2.743 7.806 -12.901 1.00 0.00 H new ATOM 0 HA GLU A 43 2.631 8.779 -10.121 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.346 10.892 -11.037 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.405 9.640 -11.655 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.637 9.843 -13.818 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.027 10.327 -13.325 1.00 0.00 H new ATOM 600 N GLY A 44 0.058 8.491 -11.423 1.00 0.00 N ATOM 601 CA GLY A 44 -1.345 8.838 -11.562 1.00 0.00 C ATOM 602 C GLY A 44 -2.197 7.655 -11.975 1.00 0.00 C ATOM 603 O GLY A 44 -3.083 7.785 -12.819 1.00 0.00 O ATOM 0 H GLY A 44 0.253 7.490 -11.415 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.713 9.234 -10.616 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.448 9.632 -12.302 1.00 0.00 H new ATOM 607 N GLU A 45 -1.927 6.497 -11.380 1.00 0.00 N ATOM 608 CA GLU A 45 -2.675 5.285 -11.694 1.00 0.00 C ATOM 609 C GLU A 45 -3.877 5.132 -10.766 1.00 0.00 C ATOM 610 O GLU A 45 -3.899 5.685 -9.667 1.00 0.00 O ATOM 611 CB GLU A 45 -1.770 4.057 -11.582 1.00 0.00 C ATOM 612 CG GLU A 45 -0.831 3.883 -12.765 1.00 0.00 C ATOM 613 CD GLU A 45 -1.571 3.698 -14.075 1.00 0.00 C ATOM 614 OE1 GLU A 45 -2.571 2.950 -14.091 1.00 0.00 O ATOM 615 OE2 GLU A 45 -1.151 4.301 -15.085 1.00 0.00 O ATOM 0 H GLU A 45 -1.197 6.373 -10.679 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.037 5.367 -12.719 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.180 4.133 -10.669 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.391 3.166 -11.487 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.181 4.755 -12.839 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.188 3.020 -12.590 1.00 0.00 H new ATOM 622 N GLU A 46 -4.874 4.377 -11.218 1.00 0.00 N ATOM 623 CA GLU A 46 -6.079 4.152 -10.428 1.00 0.00 C ATOM 624 C GLU A 46 -5.982 2.844 -9.648 1.00 0.00 C ATOM 625 O GLU A 46 -5.787 1.776 -10.228 1.00 0.00 O ATOM 626 CB GLU A 46 -7.312 4.128 -11.334 1.00 0.00 C ATOM 627 CG GLU A 46 -7.718 5.500 -11.845 1.00 0.00 C ATOM 628 CD GLU A 46 -6.966 5.902 -13.098 1.00 0.00 C ATOM 629 OE1 GLU A 46 -7.148 5.238 -14.139 1.00 0.00 O ATOM 630 OE2 GLU A 46 -6.195 6.883 -13.037 1.00 0.00 O ATOM 0 H GLU A 46 -4.871 3.912 -12.126 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.175 4.973 -9.717 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.115 3.476 -12.185 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.147 3.692 -10.786 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.788 5.505 -12.051 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.540 6.241 -11.066 1.00 0.00 H new ATOM 637 N MET A 47 -6.118 2.937 -8.329 1.00 0.00 N ATOM 638 CA MET A 47 -6.047 1.761 -7.469 1.00 0.00 C ATOM 639 C MET A 47 -7.019 1.882 -6.301 1.00 0.00 C ATOM 640 O MET A 47 -7.190 2.961 -5.732 1.00 0.00 O ATOM 641 CB MET A 47 -4.622 1.572 -6.945 1.00 0.00 C ATOM 642 CG MET A 47 -4.028 2.830 -6.332 1.00 0.00 C ATOM 643 SD MET A 47 -2.248 2.706 -6.079 1.00 0.00 S ATOM 644 CE MET A 47 -1.669 4.085 -7.065 1.00 0.00 C ATOM 0 H MET A 47 -6.278 3.814 -7.833 1.00 0.00 H new ATOM 0 HA MET A 47 -6.327 0.890 -8.062 1.00 0.00 H new ATOM 0 HB2 MET A 47 -4.621 0.778 -6.198 1.00 0.00 H new ATOM 0 HB3 MET A 47 -3.984 1.240 -7.764 1.00 0.00 H new ATOM 0 HG2 MET A 47 -4.240 3.680 -6.980 1.00 0.00 H new ATOM 0 HG3 MET A 47 -4.514 3.028 -5.377 1.00 0.00 H new ATOM 0 HE1 MET A 47 -0.582 4.047 -7.141 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.105 4.027 -8.063 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.967 5.021 -6.592 1.00 0.00 H new ATOM 654 N TYR A 48 -7.654 0.770 -5.947 1.00 0.00 N ATOM 655 CA TYR A 48 -8.611 0.753 -4.847 1.00 0.00 C ATOM 656 C TYR A 48 -7.894 0.722 -3.501 1.00 0.00 C ATOM 657 O TYR A 48 -6.881 0.040 -3.340 1.00 0.00 O ATOM 658 CB TYR A 48 -9.541 -0.455 -4.971 1.00 0.00 C ATOM 659 CG TYR A 48 -10.249 -0.540 -6.305 1.00 0.00 C ATOM 660 CD1 TYR A 48 -11.153 0.439 -6.697 1.00 0.00 C ATOM 661 CD2 TYR A 48 -10.013 -1.599 -7.173 1.00 0.00 C ATOM 662 CE1 TYR A 48 -11.803 0.365 -7.914 1.00 0.00 C ATOM 663 CE2 TYR A 48 -10.657 -1.680 -8.392 1.00 0.00 C ATOM 664 CZ TYR A 48 -11.552 -0.696 -8.758 1.00 0.00 C ATOM 665 OH TYR A 48 -12.196 -0.773 -9.971 1.00 0.00 O ATOM 0 H TYR A 48 -7.523 -0.131 -6.406 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.204 1.666 -4.901 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -8.962 -1.366 -4.818 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.286 -0.413 -4.176 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -11.351 1.272 -6.039 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -9.314 -2.372 -6.890 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -12.504 1.134 -8.203 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.461 -2.509 -9.055 1.00 0.00 H new ATOM 0 HH TYR A 48 -11.906 -1.581 -10.445 1.00 0.00 H new ATOM 675 N LEU A 49 -8.428 1.463 -2.537 1.00 0.00 N ATOM 676 CA LEU A 49 -7.841 1.521 -1.202 1.00 0.00 C ATOM 677 C LEU A 49 -8.672 0.717 -0.207 1.00 0.00 C ATOM 678 O LEU A 49 -9.900 0.797 -0.203 1.00 0.00 O ATOM 679 CB LEU A 49 -7.729 2.973 -0.735 1.00 0.00 C ATOM 680 CG LEU A 49 -6.374 3.646 -0.953 1.00 0.00 C ATOM 681 CD1 LEU A 49 -5.291 2.935 -0.156 1.00 0.00 C ATOM 682 CD2 LEU A 49 -6.021 3.668 -2.433 1.00 0.00 C ATOM 0 H LEU A 49 -9.266 2.032 -2.654 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.844 1.084 -1.251 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -8.490 3.559 -1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.964 3.011 0.329 1.00 0.00 H new ATOM 0 HG LEU A 49 -6.440 4.675 -0.600 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.333 3.428 -0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -5.537 2.971 0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.225 1.896 -0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.053 4.151 -2.569 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -5.973 2.647 -2.811 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -6.783 4.222 -2.981 1.00 0.00 H new ATOM 694 N GLN A 50 -7.993 -0.055 0.636 1.00 0.00 N ATOM 695 CA GLN A 50 -8.668 -0.871 1.637 1.00 0.00 C ATOM 696 C GLN A 50 -7.768 -1.109 2.844 1.00 0.00 C ATOM 697 O GLN A 50 -6.595 -1.450 2.699 1.00 0.00 O ATOM 698 CB GLN A 50 -9.093 -2.210 1.031 1.00 0.00 C ATOM 699 CG GLN A 50 -10.522 -2.218 0.513 1.00 0.00 C ATOM 700 CD GLN A 50 -11.543 -2.384 1.621 1.00 0.00 C ATOM 701 OE1 GLN A 50 -11.324 -1.950 2.753 1.00 0.00 O ATOM 702 NE2 GLN A 50 -12.668 -3.013 1.301 1.00 0.00 N ATOM 0 H GLN A 50 -6.976 -0.132 0.645 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.555 -0.332 1.970 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.418 -2.460 0.213 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.984 -2.991 1.784 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.717 -1.287 -0.019 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.639 -3.027 -0.208 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -12.808 -3.356 0.351 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -13.392 -3.153 2.005 1.00 0.00 H new ATOM 711 N GLY A 51 -8.325 -0.924 4.038 1.00 0.00 N ATOM 712 CA GLY A 51 -7.557 -1.122 5.253 1.00 0.00 C ATOM 713 C GLY A 51 -6.200 -0.449 5.198 1.00 0.00 C ATOM 714 O GLY A 51 -5.193 -1.035 5.595 1.00 0.00 O ATOM 0 H GLY A 51 -9.294 -0.641 4.185 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.119 -0.731 6.102 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.423 -2.190 5.424 1.00 0.00 H new ATOM 718 N SER A 52 -6.172 0.783 4.702 1.00 0.00 N ATOM 719 CA SER A 52 -4.927 1.535 4.591 1.00 0.00 C ATOM 720 C SER A 52 -3.904 0.770 3.755 1.00 0.00 C ATOM 721 O SER A 52 -2.697 0.917 3.945 1.00 0.00 O ATOM 722 CB SER A 52 -4.355 1.823 5.980 1.00 0.00 C ATOM 723 OG SER A 52 -4.591 3.168 6.360 1.00 0.00 O ATOM 0 H SER A 52 -6.997 1.282 4.370 1.00 0.00 H new ATOM 0 HA SER A 52 -5.144 2.480 4.093 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.807 1.151 6.709 1.00 0.00 H new ATOM 0 HB3 SER A 52 -3.283 1.623 5.984 1.00 0.00 H new ATOM 0 HG SER A 52 -4.217 3.326 7.252 1.00 0.00 H new ATOM 729 N SER A 53 -4.397 -0.047 2.830 1.00 0.00 N ATOM 730 CA SER A 53 -3.527 -0.838 1.967 1.00 0.00 C ATOM 731 C SER A 53 -3.791 -0.526 0.497 1.00 0.00 C ATOM 732 O SER A 53 -4.877 -0.073 0.133 1.00 0.00 O ATOM 733 CB SER A 53 -3.735 -2.331 2.229 1.00 0.00 C ATOM 734 OG SER A 53 -3.810 -2.599 3.619 1.00 0.00 O ATOM 0 H SER A 53 -5.394 -0.179 2.659 1.00 0.00 H new ATOM 0 HA SER A 53 -2.494 -0.577 2.196 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.651 -2.665 1.741 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.915 -2.898 1.790 1.00 0.00 H new ATOM 0 HG SER A 53 -4.644 -2.231 3.978 1.00 0.00 H new ATOM 740 N ILE A 54 -2.791 -0.773 -0.342 1.00 0.00 N ATOM 741 CA ILE A 54 -2.915 -0.520 -1.772 1.00 0.00 C ATOM 742 C ILE A 54 -3.359 -1.775 -2.516 1.00 0.00 C ATOM 743 O ILE A 54 -2.761 -2.841 -2.368 1.00 0.00 O ATOM 744 CB ILE A 54 -1.586 -0.025 -2.373 1.00 0.00 C ATOM 745 CG1 ILE A 54 -1.141 1.268 -1.687 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.730 0.187 -3.873 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.243 1.723 -2.093 1.00 0.00 C ATOM 0 H ILE A 54 -1.886 -1.148 -0.056 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.671 0.257 -1.891 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.823 -0.784 -2.204 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.856 2.057 -1.919 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.165 1.123 -0.607 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.783 0.537 -4.284 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.006 -0.754 -4.349 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.504 0.930 -4.063 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.492 2.645 -1.568 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.969 0.952 -1.836 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.267 1.900 -3.168 1.00 0.00 H new ATOM 759 N TRP A 55 -4.411 -1.640 -3.315 1.00 0.00 N ATOM 760 CA TRP A 55 -4.935 -2.763 -4.084 1.00 0.00 C ATOM 761 C TRP A 55 -5.111 -2.385 -5.551 1.00 0.00 C ATOM 762 O TRP A 55 -5.665 -1.332 -5.868 1.00 0.00 O ATOM 763 CB TRP A 55 -6.271 -3.228 -3.501 1.00 0.00 C ATOM 764 CG TRP A 55 -6.178 -3.650 -2.066 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.408 -2.874 -0.967 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.829 -4.949 -1.576 1.00 0.00 C ATOM 767 NE1 TRP A 55 -6.222 -3.612 0.177 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.867 -4.888 -0.170 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.489 -6.158 -2.189 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.578 -5.990 0.631 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -5.201 -7.251 -1.393 1.00 0.00 C ATOM 772 CH2 TRP A 55 -5.248 -7.161 0.005 1.00 0.00 C ATOM 0 H TRP A 55 -4.918 -0.765 -3.447 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.215 -3.579 -4.023 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.998 -2.421 -3.588 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.647 -4.062 -4.094 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.694 -1.833 -0.993 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -6.331 -3.265 1.130 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.452 -6.237 -3.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.613 -5.923 1.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.935 -8.190 -1.856 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.019 -8.033 0.600 1.00 0.00 H new ATOM 783 N HIS A 56 -4.635 -3.249 -6.442 1.00 0.00 N ATOM 784 CA HIS A 56 -4.741 -3.005 -7.876 1.00 0.00 C ATOM 785 C HIS A 56 -6.187 -3.138 -8.344 1.00 0.00 C ATOM 786 O HIS A 56 -7.042 -3.685 -7.649 1.00 0.00 O ATOM 787 CB HIS A 56 -3.851 -3.979 -8.647 1.00 0.00 C ATOM 788 CG HIS A 56 -2.502 -3.421 -8.983 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.323 -4.072 -8.685 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.148 -2.267 -9.595 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.303 -3.341 -9.099 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.777 -2.241 -9.655 1.00 0.00 N ATOM 0 H HIS A 56 -4.172 -4.124 -6.196 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.407 -1.986 -8.072 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.723 -4.886 -8.057 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.356 -4.267 -9.569 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.250 -4.976 -8.218 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.820 -1.507 -9.967 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.741 -3.599 -9.000 1.00 0.00 H new ATOM 800 N PRO A 57 -6.467 -2.625 -9.552 1.00 0.00 N ATOM 801 CA PRO A 57 -7.809 -2.674 -10.140 1.00 0.00 C ATOM 802 C PRO A 57 -8.216 -4.089 -10.538 1.00 0.00 C ATOM 803 O PRO A 57 -9.388 -4.456 -10.449 1.00 0.00 O ATOM 804 CB PRO A 57 -7.685 -1.785 -11.380 1.00 0.00 C ATOM 805 CG PRO A 57 -6.240 -1.831 -11.736 1.00 0.00 C ATOM 806 CD PRO A 57 -5.496 -1.958 -10.436 1.00 0.00 C ATOM 0 HA PRO A 57 -8.574 -2.345 -9.437 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.306 -2.155 -12.196 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -8.009 -0.766 -11.170 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.027 -2.675 -12.392 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.941 -0.929 -12.270 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.586 -2.546 -10.550 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.200 -0.984 -10.046 1.00 0.00 H new ATOM 814 N ALA A 58 -7.242 -4.879 -10.976 1.00 0.00 N ATOM 815 CA ALA A 58 -7.499 -6.254 -11.385 1.00 0.00 C ATOM 816 C ALA A 58 -7.286 -7.221 -10.225 1.00 0.00 C ATOM 817 O ALA A 58 -8.064 -8.155 -10.031 1.00 0.00 O ATOM 818 CB ALA A 58 -6.608 -6.631 -12.559 1.00 0.00 C ATOM 0 H ALA A 58 -6.267 -4.590 -11.057 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.541 -6.325 -11.696 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.811 -7.661 -12.854 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -6.812 -5.966 -13.399 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.562 -6.537 -12.267 1.00 0.00 H new ATOM 824 N CYS A 59 -6.227 -6.990 -9.456 1.00 0.00 N ATOM 825 CA CYS A 59 -5.910 -7.841 -8.315 1.00 0.00 C ATOM 826 C CYS A 59 -7.085 -7.908 -7.343 1.00 0.00 C ATOM 827 O CYS A 59 -7.675 -8.969 -7.139 1.00 0.00 O ATOM 828 CB CYS A 59 -4.666 -7.319 -7.593 1.00 0.00 C ATOM 829 SG CYS A 59 -3.156 -7.329 -8.612 1.00 0.00 S ATOM 0 H CYS A 59 -5.574 -6.220 -9.602 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.711 -8.846 -8.687 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.856 -6.301 -7.254 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.495 -7.924 -6.703 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.194 -6.736 -7.969 1.00 0.00 H new ATOM 834 N ARG A 60 -7.419 -6.768 -6.748 1.00 0.00 N ATOM 835 CA ARG A 60 -8.522 -6.697 -5.798 1.00 0.00 C ATOM 836 C ARG A 60 -9.673 -7.601 -6.232 1.00 0.00 C ATOM 837 O ARG A 60 -10.109 -8.470 -5.478 1.00 0.00 O ATOM 838 CB ARG A 60 -9.016 -5.255 -5.663 1.00 0.00 C ATOM 839 CG ARG A 60 -9.763 -4.985 -4.368 1.00 0.00 C ATOM 840 CD ARG A 60 -11.240 -4.723 -4.621 1.00 0.00 C ATOM 841 NE ARG A 60 -11.839 -3.909 -3.566 1.00 0.00 N ATOM 842 CZ ARG A 60 -13.037 -3.343 -3.667 1.00 0.00 C ATOM 843 NH1 ARG A 60 -13.758 -3.500 -4.768 1.00 0.00 N ATOM 844 NH2 ARG A 60 -13.514 -2.617 -2.664 1.00 0.00 N ATOM 0 H ARG A 60 -6.941 -5.881 -6.907 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.157 -7.041 -4.830 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.162 -4.580 -5.727 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.669 -5.024 -6.504 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -9.653 -5.838 -3.699 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.321 -4.125 -3.864 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.360 -4.219 -5.580 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.770 -5.673 -4.691 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.309 -3.768 -2.706 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -13.394 -4.057 -5.541 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -14.677 -3.064 -4.842 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -12.961 -2.493 -1.816 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -14.434 -2.182 -2.741 1.00 0.00 H new ATOM 858 N GLN A 61 -10.159 -7.388 -7.450 1.00 0.00 N ATOM 859 CA GLN A 61 -11.259 -8.182 -7.983 1.00 0.00 C ATOM 860 C GLN A 61 -11.181 -9.622 -7.485 1.00 0.00 C ATOM 861 O GLN A 61 -12.190 -10.209 -7.095 1.00 0.00 O ATOM 862 CB GLN A 61 -11.240 -8.158 -9.512 1.00 0.00 C ATOM 863 CG GLN A 61 -11.442 -6.770 -10.100 1.00 0.00 C ATOM 864 CD GLN A 61 -12.825 -6.214 -9.822 1.00 0.00 C ATOM 865 OE1 GLN A 61 -12.973 -5.206 -9.130 1.00 0.00 O ATOM 866 NE2 GLN A 61 -13.847 -6.869 -10.360 1.00 0.00 N ATOM 0 H GLN A 61 -9.808 -6.672 -8.086 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.193 -7.744 -7.632 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.288 -8.557 -9.862 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -12.020 -8.820 -9.888 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -10.693 -6.093 -9.689 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -11.280 -6.809 -11.177 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -13.679 -7.700 -10.927 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -14.801 -6.541 -10.206 1.00 0.00 H new ATOM 875 N ALA A 62 -9.977 -10.185 -7.502 1.00 0.00 N ATOM 876 CA ALA A 62 -9.768 -11.555 -7.051 1.00 0.00 C ATOM 877 C ALA A 62 -9.696 -11.627 -5.529 1.00 0.00 C ATOM 878 O ALA A 62 -10.276 -12.520 -4.912 1.00 0.00 O ATOM 879 CB ALA A 62 -8.501 -12.126 -7.669 1.00 0.00 C ATOM 0 H ALA A 62 -9.132 -9.713 -7.823 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.619 -12.153 -7.377 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.357 -13.150 -7.324 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.591 -12.119 -8.755 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.646 -11.519 -7.372 1.00 0.00 H new ATOM 885 N ALA A 63 -8.979 -10.681 -4.930 1.00 0.00 N ATOM 886 CA ALA A 63 -8.832 -10.637 -3.481 1.00 0.00 C ATOM 887 C ALA A 63 -9.912 -9.769 -2.845 1.00 0.00 C ATOM 888 O ALA A 63 -9.652 -9.039 -1.889 1.00 0.00 O ATOM 889 CB ALA A 63 -7.450 -10.122 -3.106 1.00 0.00 C ATOM 0 H ALA A 63 -8.491 -9.935 -5.426 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.946 -11.651 -3.099 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.354 -10.094 -2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.690 -10.784 -3.521 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -7.315 -9.118 -3.508 1.00 0.00 H new ATOM 895 N ARG A 64 -11.125 -9.853 -3.383 1.00 0.00 N ATOM 896 CA ARG A 64 -12.244 -9.073 -2.870 1.00 0.00 C ATOM 897 C ARG A 64 -12.680 -9.585 -1.500 1.00 0.00 C ATOM 898 O ARG A 64 -12.945 -8.802 -0.587 1.00 0.00 O ATOM 899 CB ARG A 64 -13.422 -9.128 -3.845 1.00 0.00 C ATOM 900 CG ARG A 64 -13.669 -7.819 -4.575 1.00 0.00 C ATOM 901 CD ARG A 64 -15.151 -7.483 -4.630 1.00 0.00 C ATOM 902 NE ARG A 64 -15.500 -6.739 -5.837 1.00 0.00 N ATOM 903 CZ ARG A 64 -16.738 -6.642 -6.309 1.00 0.00 C ATOM 904 NH1 ARG A 64 -17.740 -7.238 -5.677 1.00 0.00 N ATOM 905 NH2 ARG A 64 -16.976 -5.947 -7.414 1.00 0.00 N ATOM 0 H ARG A 64 -11.357 -10.454 -4.174 1.00 0.00 H new ATOM 0 HA ARG A 64 -11.916 -8.039 -2.766 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.240 -9.914 -4.578 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -14.323 -9.405 -3.298 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -13.131 -7.014 -4.074 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -13.272 -7.885 -5.588 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.733 -8.404 -4.591 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -15.422 -6.897 -3.752 1.00 0.00 H new ATOM 0 HE ARG A 64 -14.752 -6.268 -6.346 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -17.561 -7.772 -4.827 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -18.690 -7.162 -6.041 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -16.208 -5.486 -7.902 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -17.927 -5.873 -7.775 1.00 0.00 H new