USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 376 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.528 USER MOD Single : A 12 GLN : amide:sc= -3.59! C(o=-3.6!,f=-3.8!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.498 K(o=-0.5,f=-4.7!) USER MOD Single : A 21 ASN : amide:sc= 0.271 X(o=0.27,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -2.72 K(o=-2.7,f=-6.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HE2:sc= -0.821 X(o=-0.82,f=-0.47) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.076 USER MOD Single : A 31 THR OG1 : rot 86:sc= 1.19 USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -1.5! C(o=-1.5!,f=-5.9!) USER MOD Single : A 46 THR OG1 : rot 79:sc= 0.413 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -0.608 X(o=-0.61,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 9 -11.613 3.469 0.594 1.00 0.00 N ATOM 95 CA THR A 9 -12.127 4.808 0.856 1.00 0.00 C ATOM 96 C THR A 9 -10.996 5.769 1.198 1.00 0.00 C ATOM 97 O THR A 9 -9.854 5.354 1.399 1.00 0.00 O ATOM 98 CB THR A 9 -13.138 4.775 2.003 1.00 0.00 C ATOM 99 OG1 THR A 9 -13.394 6.083 2.485 1.00 0.00 O ATOM 100 CG2 THR A 9 -12.687 3.934 3.177 1.00 0.00 C ATOM 0 HA THR A 9 -12.621 5.160 -0.049 1.00 0.00 H new ATOM 0 HB THR A 9 -14.037 4.326 1.580 1.00 0.00 H new ATOM 0 HG1 THR A 9 -14.044 6.040 3.217 1.00 0.00 H new ATOM 0 HG21 THR A 9 -13.451 3.955 3.954 1.00 0.00 H new ATOM 0 HG22 THR A 9 -12.530 2.906 2.849 1.00 0.00 H new ATOM 0 HG23 THR A 9 -11.754 4.334 3.574 1.00 0.00 H new ATOM 108 N GLU A 10 -11.323 7.053 1.269 1.00 0.00 N ATOM 109 CA GLU A 10 -10.336 8.074 1.597 1.00 0.00 C ATOM 110 C GLU A 10 -9.796 7.872 3.011 1.00 0.00 C ATOM 111 O GLU A 10 -8.743 8.405 3.364 1.00 0.00 O ATOM 112 CB GLU A 10 -10.949 9.469 1.466 1.00 0.00 C ATOM 113 CG GLU A 10 -10.723 10.108 0.105 1.00 0.00 C ATOM 114 CD GLU A 10 -11.073 11.583 0.089 1.00 0.00 C ATOM 115 OE1 GLU A 10 -12.054 11.969 0.759 1.00 0.00 O ATOM 116 OE2 GLU A 10 -10.364 12.353 -0.593 1.00 0.00 O ATOM 0 H GLU A 10 -12.263 7.412 1.104 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.508 7.983 0.894 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.021 9.405 1.655 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.528 10.115 2.236 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.679 9.983 -0.182 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.324 9.588 -0.641 1.00 0.00 H new ATOM 123 N ASP A 11 -10.521 7.099 3.818 1.00 0.00 N ATOM 124 CA ASP A 11 -10.108 6.832 5.191 1.00 0.00 C ATOM 125 C ASP A 11 -9.043 5.741 5.238 1.00 0.00 C ATOM 126 O ASP A 11 -8.188 5.733 6.123 1.00 0.00 O ATOM 127 CB ASP A 11 -11.314 6.421 6.038 1.00 0.00 C ATOM 128 CG ASP A 11 -11.058 6.580 7.524 1.00 0.00 C ATOM 129 OD1 ASP A 11 -11.205 7.710 8.034 1.00 0.00 O ATOM 130 OD2 ASP A 11 -10.711 5.574 8.177 1.00 0.00 O ATOM 0 H ASP A 11 -11.394 6.649 3.544 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.681 7.748 5.599 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.176 7.024 5.754 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.567 5.382 5.825 1.00 0.00 H new ATOM 135 N GLN A 12 -9.101 4.822 4.278 1.00 0.00 N ATOM 136 CA GLN A 12 -8.140 3.727 4.212 1.00 0.00 C ATOM 137 C GLN A 12 -6.832 4.187 3.575 1.00 0.00 C ATOM 138 O GLN A 12 -5.754 3.987 4.135 1.00 0.00 O ATOM 139 CB GLN A 12 -8.723 2.557 3.416 1.00 0.00 C ATOM 140 CG GLN A 12 -9.814 1.802 4.158 1.00 0.00 C ATOM 141 CD GLN A 12 -10.680 0.971 3.232 1.00 0.00 C ATOM 142 OE1 GLN A 12 -10.225 0.509 2.185 1.00 0.00 O ATOM 143 NE2 GLN A 12 -11.937 0.776 3.613 1.00 0.00 N ATOM 0 H GLN A 12 -9.802 4.814 3.537 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.932 3.399 5.230 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.127 2.933 2.476 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.920 1.864 3.163 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.358 1.151 4.904 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.441 2.513 4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.273 1.177 4.489 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.567 0.225 3.030 1.00 0.00 H new ATOM 152 N VAL A 13 -6.935 4.803 2.402 1.00 0.00 N ATOM 153 CA VAL A 13 -5.761 5.290 1.688 1.00 0.00 C ATOM 154 C VAL A 13 -4.985 6.299 2.529 1.00 0.00 C ATOM 155 O VAL A 13 -3.755 6.328 2.502 1.00 0.00 O ATOM 156 CB VAL A 13 -6.149 5.947 0.350 1.00 0.00 C ATOM 157 CG1 VAL A 13 -4.908 6.268 -0.467 1.00 0.00 C ATOM 158 CG2 VAL A 13 -7.095 5.047 -0.431 1.00 0.00 C ATOM 0 H VAL A 13 -7.820 4.977 1.926 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.130 4.423 1.490 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.667 6.883 0.561 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.202 6.732 -1.409 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.272 6.954 0.092 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.359 5.349 -0.671 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.359 5.527 -1.373 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.606 4.094 -0.633 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.999 4.874 0.154 1.00 0.00 H new ATOM 168 N GLU A 14 -5.712 7.126 3.273 1.00 0.00 N ATOM 169 CA GLU A 14 -5.091 8.137 4.121 1.00 0.00 C ATOM 170 C GLU A 14 -4.201 7.490 5.178 1.00 0.00 C ATOM 171 O GLU A 14 -3.053 7.893 5.367 1.00 0.00 O ATOM 172 CB GLU A 14 -6.164 8.995 4.794 1.00 0.00 C ATOM 173 CG GLU A 14 -6.470 10.284 4.047 1.00 0.00 C ATOM 174 CD GLU A 14 -6.849 11.420 4.976 1.00 0.00 C ATOM 175 OE1 GLU A 14 -5.933 12.044 5.553 1.00 0.00 O ATOM 176 OE2 GLU A 14 -8.059 11.686 5.126 1.00 0.00 O ATOM 0 H GLU A 14 -6.731 7.116 3.306 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.469 8.773 3.491 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.080 8.411 4.885 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.840 9.239 5.806 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.599 10.575 3.460 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.284 10.108 3.344 1.00 0.00 H new ATOM 183 N ILE A 15 -4.738 6.488 5.865 1.00 0.00 N ATOM 184 CA ILE A 15 -3.992 5.786 6.903 1.00 0.00 C ATOM 185 C ILE A 15 -2.925 4.882 6.296 1.00 0.00 C ATOM 186 O ILE A 15 -1.812 4.783 6.815 1.00 0.00 O ATOM 187 CB ILE A 15 -4.923 4.940 7.793 1.00 0.00 C ATOM 188 CG1 ILE A 15 -6.098 5.785 8.292 1.00 0.00 C ATOM 189 CG2 ILE A 15 -4.150 4.354 8.965 1.00 0.00 C ATOM 190 CD1 ILE A 15 -7.218 4.966 8.894 1.00 0.00 C ATOM 0 H ILE A 15 -5.687 6.143 5.722 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.512 6.548 7.517 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.319 4.118 7.197 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.735 6.493 9.037 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.493 6.370 7.462 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.822 3.759 9.583 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.346 3.720 8.590 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.727 5.162 9.562 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.016 5.630 9.226 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.607 4.276 8.145 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.838 4.401 9.745 1.00 0.00 H new ATOM 202 N LEU A 16 -3.272 4.221 5.197 1.00 0.00 N ATOM 203 CA LEU A 16 -2.343 3.322 4.520 1.00 0.00 C ATOM 204 C LEU A 16 -1.107 4.077 4.041 1.00 0.00 C ATOM 205 O LEU A 16 -0.012 3.517 3.979 1.00 0.00 O ATOM 206 CB LEU A 16 -3.032 2.642 3.335 1.00 0.00 C ATOM 207 CG LEU A 16 -3.967 1.489 3.705 1.00 0.00 C ATOM 208 CD1 LEU A 16 -4.788 1.060 2.499 1.00 0.00 C ATOM 209 CD2 LEU A 16 -3.172 0.314 4.256 1.00 0.00 C ATOM 0 H LEU A 16 -4.189 4.290 4.756 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.027 2.561 5.233 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.603 3.392 2.787 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.267 2.266 2.656 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.651 1.835 4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.447 0.239 2.781 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.386 1.901 2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.120 0.732 1.702 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.853 -0.497 4.514 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.465 -0.032 3.502 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.628 0.628 5.147 1.00 0.00 H new ATOM 221 N GLU A 17 -1.290 5.348 3.704 1.00 0.00 N ATOM 222 CA GLU A 17 -0.189 6.179 3.230 1.00 0.00 C ATOM 223 C GLU A 17 0.547 6.824 4.400 1.00 0.00 C ATOM 224 O GLU A 17 1.764 7.005 4.356 1.00 0.00 O ATOM 225 CB GLU A 17 -0.710 7.259 2.280 1.00 0.00 C ATOM 226 CG GLU A 17 -0.497 6.929 0.812 1.00 0.00 C ATOM 227 CD GLU A 17 -0.644 8.142 -0.086 1.00 0.00 C ATOM 228 OE1 GLU A 17 -1.455 9.032 0.246 1.00 0.00 O ATOM 229 OE2 GLU A 17 0.052 8.202 -1.121 1.00 0.00 O ATOM 0 H GLU A 17 -2.190 5.826 3.750 1.00 0.00 H new ATOM 0 HA GLU A 17 0.511 5.540 2.692 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.775 7.407 2.460 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.214 8.202 2.508 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.497 6.502 0.680 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.214 6.167 0.507 1.00 0.00 H new ATOM 236 N TYR A 18 -0.199 7.168 5.445 1.00 0.00 N ATOM 237 CA TYR A 18 0.383 7.791 6.628 1.00 0.00 C ATOM 238 C TYR A 18 1.360 6.844 7.317 1.00 0.00 C ATOM 239 O TYR A 18 2.366 7.277 7.879 1.00 0.00 O ATOM 240 CB TYR A 18 -0.718 8.207 7.605 1.00 0.00 C ATOM 241 CG TYR A 18 -0.242 9.141 8.694 1.00 0.00 C ATOM 242 CD1 TYR A 18 0.618 8.695 9.691 1.00 0.00 C ATOM 243 CD2 TYR A 18 -0.653 10.467 8.728 1.00 0.00 C ATOM 244 CE1 TYR A 18 1.054 9.546 10.689 1.00 0.00 C ATOM 245 CE2 TYR A 18 -0.220 11.324 9.722 1.00 0.00 C ATOM 246 CZ TYR A 18 0.633 10.859 10.700 1.00 0.00 C ATOM 247 OH TYR A 18 1.065 11.708 11.692 1.00 0.00 O ATOM 0 H TYR A 18 -1.208 7.026 5.496 1.00 0.00 H new ATOM 0 HA TYR A 18 0.930 8.678 6.309 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.521 8.691 7.049 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.141 7.313 8.064 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.951 7.668 9.686 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.323 10.835 7.965 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.722 9.184 11.457 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.548 12.353 9.733 1.00 0.00 H new ATOM 0 HH TYR A 18 0.677 12.597 11.554 1.00 0.00 H new ATOM 257 N ASN A 19 1.060 5.551 7.268 1.00 0.00 N ATOM 258 CA ASN A 19 1.915 4.545 7.888 1.00 0.00 C ATOM 259 C ASN A 19 2.876 3.937 6.869 1.00 0.00 C ATOM 260 O ASN A 19 3.394 2.837 7.071 1.00 0.00 O ATOM 261 CB ASN A 19 1.064 3.443 8.522 1.00 0.00 C ATOM 262 CG ASN A 19 0.158 3.969 9.617 1.00 0.00 C ATOM 263 OD1 ASN A 19 0.560 4.073 10.776 1.00 0.00 O ATOM 264 ND2 ASN A 19 -1.074 4.306 9.255 1.00 0.00 N ATOM 0 H ASN A 19 0.232 5.175 6.806 1.00 0.00 H new ATOM 0 HA ASN A 19 2.502 5.036 8.664 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.458 2.967 7.751 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.718 2.674 8.934 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.729 4.667 9.949 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.366 4.204 8.283 1.00 0.00 H new ATOM 271 N PHE A 20 3.110 4.655 5.774 1.00 0.00 N ATOM 272 CA PHE A 20 4.009 4.181 4.727 1.00 0.00 C ATOM 273 C PHE A 20 5.192 5.129 4.538 1.00 0.00 C ATOM 274 O PHE A 20 6.223 4.742 3.989 1.00 0.00 O ATOM 275 CB PHE A 20 3.246 4.032 3.408 1.00 0.00 C ATOM 276 CG PHE A 20 4.094 3.524 2.276 1.00 0.00 C ATOM 277 CD1 PHE A 20 4.398 2.175 2.171 1.00 0.00 C ATOM 278 CD2 PHE A 20 4.589 4.395 1.318 1.00 0.00 C ATOM 279 CE1 PHE A 20 5.177 1.705 1.131 1.00 0.00 C ATOM 280 CE2 PHE A 20 5.369 3.931 0.277 1.00 0.00 C ATOM 281 CZ PHE A 20 5.664 2.584 0.183 1.00 0.00 C ATOM 0 H PHE A 20 2.690 5.566 5.589 1.00 0.00 H new ATOM 0 HA PHE A 20 4.398 3.210 5.033 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.408 3.351 3.558 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.825 4.998 3.130 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.022 1.484 2.911 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.362 5.449 1.386 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.405 0.652 1.059 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.748 4.620 -0.463 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.274 2.219 -0.630 1.00 0.00 H new ATOM 291 N ASN A 21 5.038 6.372 4.989 1.00 0.00 N ATOM 292 CA ASN A 21 6.097 7.367 4.858 1.00 0.00 C ATOM 293 C ASN A 21 6.544 7.883 6.224 1.00 0.00 C ATOM 294 O ASN A 21 7.734 8.090 6.460 1.00 0.00 O ATOM 295 CB ASN A 21 5.619 8.533 3.992 1.00 0.00 C ATOM 296 CG ASN A 21 5.257 8.097 2.586 1.00 0.00 C ATOM 297 OD1 ASN A 21 6.103 8.083 1.691 1.00 0.00 O ATOM 298 ND2 ASN A 21 3.995 7.740 2.383 1.00 0.00 N ATOM 0 H ASN A 21 4.192 6.712 5.447 1.00 0.00 H new ATOM 0 HA ASN A 21 6.951 6.888 4.379 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.751 8.998 4.460 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.401 9.291 3.945 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.693 7.439 1.456 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.327 7.767 3.154 1.00 0.00 H new ATOM 305 N LYS A 22 5.582 8.097 7.116 1.00 0.00 N ATOM 306 CA LYS A 22 5.879 8.598 8.454 1.00 0.00 C ATOM 307 C LYS A 22 6.345 7.474 9.376 1.00 0.00 C ATOM 308 O LYS A 22 7.258 7.658 10.179 1.00 0.00 O ATOM 309 CB LYS A 22 4.648 9.284 9.049 1.00 0.00 C ATOM 310 CG LYS A 22 4.341 10.633 8.421 1.00 0.00 C ATOM 311 CD LYS A 22 3.329 10.507 7.294 1.00 0.00 C ATOM 312 CE LYS A 22 3.405 11.690 6.341 1.00 0.00 C ATOM 313 NZ LYS A 22 2.057 12.124 5.882 1.00 0.00 N ATOM 0 H LYS A 22 4.591 7.932 6.937 1.00 0.00 H new ATOM 0 HA LYS A 22 6.687 9.324 8.367 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.784 8.631 8.927 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.799 9.417 10.120 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.956 11.311 9.183 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.261 11.074 8.037 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.509 9.583 6.744 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.324 10.439 7.712 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.905 12.523 6.836 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.013 11.421 5.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.154 12.932 5.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.589 11.338 5.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.485 12.405 6.703 1.00 0.00 H new ATOM 327 N VAL A 23 5.709 6.312 9.259 1.00 0.00 N ATOM 328 CA VAL A 23 6.061 5.165 10.089 1.00 0.00 C ATOM 329 C VAL A 23 7.215 4.374 9.478 1.00 0.00 C ATOM 330 O VAL A 23 8.334 4.397 9.991 1.00 0.00 O ATOM 331 CB VAL A 23 4.855 4.227 10.294 1.00 0.00 C ATOM 332 CG1 VAL A 23 5.220 3.077 11.222 1.00 0.00 C ATOM 333 CG2 VAL A 23 3.667 5.002 10.840 1.00 0.00 C ATOM 0 H VAL A 23 4.950 6.140 8.600 1.00 0.00 H new ATOM 0 HA VAL A 23 6.371 5.559 11.057 1.00 0.00 H new ATOM 0 HB VAL A 23 4.577 3.807 9.327 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.355 2.427 11.353 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.041 2.506 10.788 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.526 3.474 12.190 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.824 4.325 10.979 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.934 5.451 11.797 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.390 5.787 10.136 1.00 0.00 H new ATOM 343 N ASN A 24 6.939 3.673 8.383 1.00 0.00 N ATOM 344 CA ASN A 24 7.959 2.876 7.713 1.00 0.00 C ATOM 345 C ASN A 24 7.441 2.319 6.391 1.00 0.00 C ATOM 346 O ASN A 24 6.305 2.584 5.996 1.00 0.00 O ATOM 347 CB ASN A 24 8.414 1.730 8.618 1.00 0.00 C ATOM 348 CG ASN A 24 7.247 0.949 9.189 1.00 0.00 C ATOM 349 OD1 ASN A 24 6.195 0.832 8.560 1.00 0.00 O ATOM 350 ND2 ASN A 24 7.425 0.410 10.391 1.00 0.00 N ATOM 0 H ASN A 24 6.020 3.641 7.942 1.00 0.00 H new ATOM 0 HA ASN A 24 8.808 3.526 7.502 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.057 1.056 8.052 1.00 0.00 H new ATOM 0 HB3 ASN A 24 9.014 2.131 9.435 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.674 -0.125 10.826 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.313 0.531 10.878 1.00 0.00 H new ATOM 357 N LYS A 25 8.282 1.545 5.712 1.00 0.00 N ATOM 358 CA LYS A 25 7.912 0.946 4.435 1.00 0.00 C ATOM 359 C LYS A 25 7.833 -0.573 4.548 1.00 0.00 C ATOM 360 O LYS A 25 6.955 -1.205 3.962 1.00 0.00 O ATOM 361 CB LYS A 25 8.921 1.337 3.354 1.00 0.00 C ATOM 362 CG LYS A 25 8.679 2.717 2.767 1.00 0.00 C ATOM 363 CD LYS A 25 9.129 3.815 3.718 1.00 0.00 C ATOM 364 CE LYS A 25 9.522 5.078 2.970 1.00 0.00 C ATOM 365 NZ LYS A 25 10.907 5.513 3.305 1.00 0.00 N ATOM 0 H LYS A 25 9.226 1.318 6.026 1.00 0.00 H new ATOM 0 HA LYS A 25 6.928 1.322 4.157 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.925 1.302 3.776 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.886 0.599 2.552 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.215 2.811 1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.619 2.838 2.546 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.325 4.042 4.419 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.976 3.462 4.307 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.446 4.903 1.897 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.822 5.877 3.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.137 6.377 2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.974 5.705 4.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.578 4.761 3.049 1.00 0.00 H new ATOM 379 N HIS A 26 8.756 -1.153 5.309 1.00 0.00 N ATOM 380 CA HIS A 26 8.792 -2.597 5.502 1.00 0.00 C ATOM 381 C HIS A 26 8.516 -2.955 6.963 1.00 0.00 C ATOM 382 O HIS A 26 9.364 -3.538 7.639 1.00 0.00 O ATOM 383 CB HIS A 26 10.149 -3.158 5.073 1.00 0.00 C ATOM 384 CG HIS A 26 10.372 -3.120 3.593 1.00 0.00 C ATOM 385 ND1 HIS A 26 10.984 -4.142 2.898 1.00 0.00 N ATOM 386 CD2 HIS A 26 10.061 -2.175 2.674 1.00 0.00 C ATOM 387 CE1 HIS A 26 11.040 -3.828 1.616 1.00 0.00 C ATOM 388 NE2 HIS A 26 10.487 -2.641 1.454 1.00 0.00 N ATOM 0 H HIS A 26 9.489 -0.644 5.802 1.00 0.00 H new ATOM 0 HA HIS A 26 8.013 -3.042 4.883 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.939 -2.592 5.566 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.232 -4.188 5.418 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.338 -5.005 3.310 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.570 -1.232 2.865 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.466 -4.439 0.834 1.00 0.00 H new ATOM 397 N PRO A 27 7.320 -2.608 7.469 1.00 0.00 N ATOM 398 CA PRO A 27 6.936 -2.894 8.855 1.00 0.00 C ATOM 399 C PRO A 27 6.799 -4.389 9.123 1.00 0.00 C ATOM 400 O PRO A 27 6.956 -5.209 8.220 1.00 0.00 O ATOM 401 CB PRO A 27 5.580 -2.198 9.006 1.00 0.00 C ATOM 402 CG PRO A 27 5.052 -2.088 7.617 1.00 0.00 C ATOM 403 CD PRO A 27 6.252 -1.910 6.732 1.00 0.00 C ATOM 0 HA PRO A 27 7.688 -2.545 9.562 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.907 -2.775 9.640 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.688 -1.216 9.467 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.492 -2.981 7.340 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.370 -1.243 7.524 1.00 0.00 H new ATOM 0 HD2 PRO A 27 6.093 -2.345 5.745 1.00 0.00 H new ATOM 0 HD3 PRO A 27 6.489 -0.857 6.581 1.00 0.00 H new ATOM 411 N ASP A 28 6.503 -4.733 10.372 1.00 0.00 N ATOM 412 CA ASP A 28 6.343 -6.130 10.764 1.00 0.00 C ATOM 413 C ASP A 28 4.875 -6.451 11.032 1.00 0.00 C ATOM 414 O ASP A 28 4.056 -5.549 11.203 1.00 0.00 O ATOM 415 CB ASP A 28 7.181 -6.435 12.008 1.00 0.00 C ATOM 416 CG ASP A 28 7.107 -5.331 13.046 1.00 0.00 C ATOM 417 OD1 ASP A 28 6.036 -4.699 13.166 1.00 0.00 O ATOM 418 OD2 ASP A 28 8.120 -5.100 13.739 1.00 0.00 O ATOM 0 H ASP A 28 6.369 -4.064 11.130 1.00 0.00 H new ATOM 0 HA ASP A 28 6.691 -6.755 9.942 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.839 -7.370 12.452 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.220 -6.583 11.714 1.00 0.00 H new ATOM 423 N PRO A 29 4.521 -7.748 11.072 1.00 0.00 N ATOM 424 CA PRO A 29 3.144 -8.182 11.320 1.00 0.00 C ATOM 425 C PRO A 29 2.521 -7.485 12.525 1.00 0.00 C ATOM 426 O PRO A 29 1.302 -7.331 12.604 1.00 0.00 O ATOM 427 CB PRO A 29 3.290 -9.681 11.583 1.00 0.00 C ATOM 428 CG PRO A 29 4.507 -10.076 10.821 1.00 0.00 C ATOM 429 CD PRO A 29 5.434 -8.892 10.876 1.00 0.00 C ATOM 0 HA PRO A 29 2.484 -7.943 10.486 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.403 -9.888 12.647 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.413 -10.231 11.243 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.974 -10.957 11.261 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.257 -10.328 9.790 1.00 0.00 H new ATOM 0 HD2 PRO A 29 6.149 -8.980 11.694 1.00 0.00 H new ATOM 0 HD3 PRO A 29 6.012 -8.792 9.957 1.00 0.00 H new ATOM 437 N THR A 30 3.365 -7.061 13.460 1.00 0.00 N ATOM 438 CA THR A 30 2.895 -6.377 14.660 1.00 0.00 C ATOM 439 C THR A 30 2.256 -5.038 14.305 1.00 0.00 C ATOM 440 O THR A 30 1.148 -4.732 14.744 1.00 0.00 O ATOM 441 CB THR A 30 4.054 -6.159 15.635 1.00 0.00 C ATOM 442 OG1 THR A 30 5.071 -7.123 15.429 1.00 0.00 O ATOM 443 CG2 THR A 30 3.635 -6.237 17.087 1.00 0.00 C ATOM 0 H THR A 30 4.377 -7.179 13.410 1.00 0.00 H new ATOM 0 HA THR A 30 2.142 -7.005 15.136 1.00 0.00 H new ATOM 0 HB THR A 30 4.418 -5.152 15.431 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.804 -6.966 16.061 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.503 -6.074 17.725 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.886 -5.472 17.291 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.214 -7.221 17.292 1.00 0.00 H new ATOM 451 N THR A 31 2.962 -4.246 13.505 1.00 0.00 N ATOM 452 CA THR A 31 2.465 -2.939 13.088 1.00 0.00 C ATOM 453 C THR A 31 1.272 -3.087 12.149 1.00 0.00 C ATOM 454 O THR A 31 0.284 -2.362 12.265 1.00 0.00 O ATOM 455 CB THR A 31 3.575 -2.144 12.398 1.00 0.00 C ATOM 456 OG1 THR A 31 4.825 -2.384 13.020 1.00 0.00 O ATOM 457 CG2 THR A 31 3.335 -0.651 12.408 1.00 0.00 C ATOM 0 H THR A 31 3.881 -4.486 13.132 1.00 0.00 H new ATOM 0 HA THR A 31 2.141 -2.400 13.978 1.00 0.00 H new ATOM 0 HB THR A 31 3.577 -2.488 11.364 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.235 -3.185 12.632 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.159 -0.147 11.903 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.402 -0.429 11.890 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.271 -0.300 13.438 1.00 0.00 H new ATOM 465 N LEU A 32 1.372 -4.031 11.219 1.00 0.00 N ATOM 466 CA LEU A 32 0.302 -4.275 10.259 1.00 0.00 C ATOM 467 C LEU A 32 -0.977 -4.713 10.968 1.00 0.00 C ATOM 468 O LEU A 32 -2.083 -4.436 10.502 1.00 0.00 O ATOM 469 CB LEU A 32 0.731 -5.340 9.247 1.00 0.00 C ATOM 470 CG LEU A 32 0.428 -5.005 7.786 1.00 0.00 C ATOM 471 CD1 LEU A 32 1.142 -3.728 7.372 1.00 0.00 C ATOM 472 CD2 LEU A 32 0.830 -6.160 6.881 1.00 0.00 C ATOM 0 H LEU A 32 2.183 -4.640 11.110 1.00 0.00 H new ATOM 0 HA LEU A 32 0.100 -3.343 9.731 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.803 -5.507 9.351 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.237 -6.278 9.499 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.645 -4.846 7.684 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.915 -3.506 6.329 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.806 -2.903 8.001 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.218 -3.858 7.489 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.607 -5.905 5.845 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.898 -6.350 6.987 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.273 -7.054 7.162 1.00 0.00 H new ATOM 484 N CYS A 33 -0.819 -5.398 12.096 1.00 0.00 N ATOM 485 CA CYS A 33 -1.960 -5.874 12.868 1.00 0.00 C ATOM 486 C CYS A 33 -2.747 -4.704 13.452 1.00 0.00 C ATOM 487 O CYS A 33 -3.965 -4.783 13.616 1.00 0.00 O ATOM 488 CB CYS A 33 -1.492 -6.800 13.992 1.00 0.00 C ATOM 489 SG CYS A 33 -2.825 -7.723 14.791 1.00 0.00 S ATOM 0 H CYS A 33 0.089 -5.636 12.496 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.614 -6.431 12.197 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.767 -7.506 13.588 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.973 -6.207 14.745 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.330 -8.479 15.726 1.00 0.00 H new ATOM 495 N LEU A 34 -2.044 -3.620 13.764 1.00 0.00 N ATOM 496 CA LEU A 34 -2.677 -2.435 14.329 1.00 0.00 C ATOM 497 C LEU A 34 -3.338 -1.598 13.238 1.00 0.00 C ATOM 498 O LEU A 34 -4.392 -0.999 13.453 1.00 0.00 O ATOM 499 CB LEU A 34 -1.646 -1.591 15.081 1.00 0.00 C ATOM 500 CG LEU A 34 -1.314 -2.080 16.492 1.00 0.00 C ATOM 501 CD1 LEU A 34 -0.100 -1.346 17.039 1.00 0.00 C ATOM 502 CD2 LEU A 34 -2.510 -1.896 17.413 1.00 0.00 C ATOM 0 H LEU A 34 -1.036 -3.538 13.635 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.448 -2.763 15.027 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.726 -1.563 14.497 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.014 -0.567 15.145 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.078 -3.143 16.442 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.121 -1.707 18.043 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.757 -1.528 16.391 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.307 -0.276 17.075 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.257 -2.249 18.413 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.776 -0.840 17.457 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.356 -2.467 17.030 1.00 0.00 H new ATOM 514 N ILE A 35 -2.712 -1.563 12.067 1.00 0.00 N ATOM 515 CA ILE A 35 -3.239 -0.800 10.942 1.00 0.00 C ATOM 516 C ILE A 35 -4.507 -1.444 10.390 1.00 0.00 C ATOM 517 O ILE A 35 -5.396 -0.757 9.886 1.00 0.00 O ATOM 518 CB ILE A 35 -2.201 -0.680 9.808 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.868 -0.171 10.359 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.715 0.244 8.714 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.327 -0.587 9.530 1.00 0.00 C ATOM 0 H ILE A 35 -1.839 -2.054 11.872 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.473 0.197 11.316 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.041 -1.668 9.376 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.899 0.917 10.416 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.740 -0.540 11.377 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.971 0.318 7.921 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.642 -0.157 8.305 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.901 1.234 9.131 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.237 -0.191 9.980 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.384 -1.675 9.494 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.222 -0.195 8.518 1.00 0.00 H new ATOM 533 N ALA A 36 -4.585 -2.767 10.489 1.00 0.00 N ATOM 534 CA ALA A 36 -5.743 -3.503 10.001 1.00 0.00 C ATOM 535 C ALA A 36 -6.997 -3.140 10.789 1.00 0.00 C ATOM 536 O ALA A 36 -8.102 -3.126 10.247 1.00 0.00 O ATOM 537 CB ALA A 36 -5.487 -5.001 10.076 1.00 0.00 C ATOM 0 H ALA A 36 -3.859 -3.351 10.903 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.906 -3.224 8.960 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.361 -5.538 9.708 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.621 -5.253 9.463 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.295 -5.286 11.110 1.00 0.00 H new ATOM 543 N ALA A 37 -6.819 -2.847 12.073 1.00 0.00 N ATOM 544 CA ALA A 37 -7.936 -2.484 12.937 1.00 0.00 C ATOM 545 C ALA A 37 -8.231 -0.990 12.854 1.00 0.00 C ATOM 546 O ALA A 37 -9.383 -0.569 12.963 1.00 0.00 O ATOM 547 CB ALA A 37 -7.644 -2.888 14.374 1.00 0.00 C ATOM 0 H ALA A 37 -5.911 -2.854 12.538 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.820 -3.021 12.593 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.486 -2.611 15.008 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -7.491 -3.966 14.425 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.746 -2.377 14.720 1.00 0.00 H new ATOM 553 N GLU A 38 -7.184 -0.194 12.665 1.00 0.00 N ATOM 554 CA GLU A 38 -7.332 1.253 12.568 1.00 0.00 C ATOM 555 C GLU A 38 -8.177 1.635 11.358 1.00 0.00 C ATOM 556 O GLU A 38 -9.294 2.131 11.499 1.00 0.00 O ATOM 557 CB GLU A 38 -5.959 1.922 12.478 1.00 0.00 C ATOM 558 CG GLU A 38 -5.873 3.240 13.230 1.00 0.00 C ATOM 559 CD GLU A 38 -4.510 3.467 13.855 1.00 0.00 C ATOM 560 OE1 GLU A 38 -3.854 2.471 14.225 1.00 0.00 O ATOM 561 OE2 GLU A 38 -4.100 4.641 13.971 1.00 0.00 O ATOM 0 H GLU A 38 -6.224 -0.527 12.576 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.841 1.602 13.467 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.205 1.240 12.871 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.717 2.095 11.429 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.096 4.059 12.547 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.634 3.259 14.010 1.00 0.00 H new ATOM 568 N ALA A 39 -7.636 1.400 10.167 1.00 0.00 N ATOM 569 CA ALA A 39 -8.338 1.719 8.930 1.00 0.00 C ATOM 570 C ALA A 39 -9.594 0.868 8.777 1.00 0.00 C ATOM 571 O ALA A 39 -10.635 1.354 8.334 1.00 0.00 O ATOM 572 CB ALA A 39 -7.418 1.526 7.735 1.00 0.00 C ATOM 0 H ALA A 39 -6.712 0.989 10.033 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.642 2.765 8.974 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.956 1.768 6.819 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.553 2.182 7.832 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.084 0.489 7.697 1.00 0.00 H new ATOM 578 N GLY A 40 -9.488 -0.405 9.143 1.00 0.00 N ATOM 579 CA GLY A 40 -10.621 -1.305 9.038 1.00 0.00 C ATOM 580 C GLY A 40 -10.413 -2.382 7.992 1.00 0.00 C ATOM 581 O GLY A 40 -11.373 -2.887 7.410 1.00 0.00 O ATOM 0 H GLY A 40 -8.637 -0.830 9.511 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.800 -1.773 10.006 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.515 -0.732 8.791 1.00 0.00 H new ATOM 585 N LEU A 41 -9.154 -2.736 7.753 1.00 0.00 N ATOM 586 CA LEU A 41 -8.821 -3.760 6.770 1.00 0.00 C ATOM 587 C LEU A 41 -8.160 -4.961 7.442 1.00 0.00 C ATOM 588 O LEU A 41 -8.110 -5.048 8.668 1.00 0.00 O ATOM 589 CB LEU A 41 -7.892 -3.186 5.699 1.00 0.00 C ATOM 590 CG LEU A 41 -8.358 -1.871 5.075 1.00 0.00 C ATOM 591 CD1 LEU A 41 -7.168 -1.058 4.590 1.00 0.00 C ATOM 592 CD2 LEU A 41 -9.326 -2.138 3.931 1.00 0.00 C ATOM 0 H LEU A 41 -8.348 -2.329 8.227 1.00 0.00 H new ATOM 0 HA LEU A 41 -9.746 -4.091 6.298 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.907 -3.033 6.139 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.776 -3.925 4.907 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.879 -1.293 5.839 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.520 -0.125 4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.512 -0.836 5.431 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.618 -1.629 3.841 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -9.648 -1.191 3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -8.830 -2.736 3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -10.194 -2.678 4.308 1.00 0.00 H new ATOM 604 N THR A 42 -7.656 -5.884 6.629 1.00 0.00 N ATOM 605 CA THR A 42 -6.999 -7.080 7.146 1.00 0.00 C ATOM 606 C THR A 42 -5.503 -7.050 6.847 1.00 0.00 C ATOM 607 O THR A 42 -5.046 -6.290 5.993 1.00 0.00 O ATOM 608 CB THR A 42 -7.627 -8.335 6.540 1.00 0.00 C ATOM 609 OG1 THR A 42 -7.440 -8.361 5.136 1.00 0.00 O ATOM 610 CG2 THR A 42 -9.112 -8.449 6.807 1.00 0.00 C ATOM 0 H THR A 42 -7.690 -5.827 5.611 1.00 0.00 H new ATOM 0 HA THR A 42 -7.135 -7.101 8.227 1.00 0.00 H new ATOM 0 HB THR A 42 -7.122 -9.172 7.021 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.847 -9.172 4.767 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.495 -9.361 6.350 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.287 -8.481 7.882 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.625 -7.587 6.381 1.00 0.00 H new ATOM 618 N GLU A 43 -4.747 -7.882 7.556 1.00 0.00 N ATOM 619 CA GLU A 43 -3.302 -7.952 7.368 1.00 0.00 C ATOM 620 C GLU A 43 -2.956 -8.294 5.922 1.00 0.00 C ATOM 621 O GLU A 43 -1.909 -7.897 5.413 1.00 0.00 O ATOM 622 CB GLU A 43 -2.695 -8.992 8.309 1.00 0.00 C ATOM 623 CG GLU A 43 -2.290 -8.427 9.661 1.00 0.00 C ATOM 624 CD GLU A 43 -2.069 -9.507 10.702 1.00 0.00 C ATOM 625 OE1 GLU A 43 -1.001 -10.154 10.670 1.00 0.00 O ATOM 626 OE2 GLU A 43 -2.964 -9.705 11.551 1.00 0.00 O ATOM 0 H GLU A 43 -5.111 -8.517 8.266 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.883 -6.973 7.600 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.415 -9.796 8.462 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.820 -9.434 7.832 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.376 -7.844 9.548 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.063 -7.743 10.011 1.00 0.00 H new ATOM 633 N GLU A 44 -3.844 -9.037 5.266 1.00 0.00 N ATOM 634 CA GLU A 44 -3.631 -9.433 3.878 1.00 0.00 C ATOM 635 C GLU A 44 -3.721 -8.229 2.948 1.00 0.00 C ATOM 636 O GLU A 44 -2.804 -7.961 2.172 1.00 0.00 O ATOM 637 CB GLU A 44 -4.659 -10.488 3.467 1.00 0.00 C ATOM 638 CG GLU A 44 -4.255 -11.282 2.234 1.00 0.00 C ATOM 639 CD GLU A 44 -4.769 -12.708 2.264 1.00 0.00 C ATOM 640 OE1 GLU A 44 -4.214 -13.522 3.032 1.00 0.00 O ATOM 641 OE2 GLU A 44 -5.727 -13.010 1.522 1.00 0.00 O ATOM 0 H GLU A 44 -4.716 -9.376 5.673 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.630 -9.857 3.795 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.813 -11.176 4.298 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.614 -9.998 3.277 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.635 -10.781 1.344 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.168 -11.293 2.154 1.00 0.00 H new ATOM 648 N GLN A 45 -4.832 -7.505 3.029 1.00 0.00 N ATOM 649 CA GLN A 45 -5.044 -6.328 2.193 1.00 0.00 C ATOM 650 C GLN A 45 -3.935 -5.303 2.401 1.00 0.00 C ATOM 651 O GLN A 45 -3.367 -4.783 1.440 1.00 0.00 O ATOM 652 CB GLN A 45 -6.402 -5.696 2.501 1.00 0.00 C ATOM 653 CG GLN A 45 -7.577 -6.459 1.910 1.00 0.00 C ATOM 654 CD GLN A 45 -8.885 -5.701 2.031 1.00 0.00 C ATOM 655 OE1 GLN A 45 -9.057 -4.875 2.927 1.00 0.00 O ATOM 656 NE2 GLN A 45 -9.815 -5.981 1.125 1.00 0.00 N ATOM 0 H GLN A 45 -5.601 -7.713 3.666 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.027 -6.647 1.151 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.527 -5.633 3.582 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.413 -4.675 2.119 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.378 -6.668 0.859 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -7.671 -7.421 2.414 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.628 -6.673 0.400 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.716 -5.504 1.155 1.00 0.00 H new ATOM 665 N THR A 46 -3.631 -5.014 3.663 1.00 0.00 N ATOM 666 CA THR A 46 -2.590 -4.048 3.996 1.00 0.00 C ATOM 667 C THR A 46 -1.235 -4.500 3.460 1.00 0.00 C ATOM 668 O THR A 46 -0.387 -3.676 3.118 1.00 0.00 O ATOM 669 CB THR A 46 -2.513 -3.854 5.512 1.00 0.00 C ATOM 670 OG1 THR A 46 -3.790 -3.557 6.045 1.00 0.00 O ATOM 671 CG2 THR A 46 -1.571 -2.745 5.926 1.00 0.00 C ATOM 0 H THR A 46 -4.090 -5.435 4.471 1.00 0.00 H new ATOM 0 HA THR A 46 -2.847 -3.098 3.527 1.00 0.00 H new ATOM 0 HB THR A 46 -2.132 -4.797 5.905 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.309 -4.384 6.132 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.564 -2.661 7.013 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.565 -2.971 5.573 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.905 -1.803 5.491 1.00 0.00 H new ATOM 679 N GLN A 47 -1.039 -5.812 3.390 1.00 0.00 N ATOM 680 CA GLN A 47 0.214 -6.372 2.895 1.00 0.00 C ATOM 681 C GLN A 47 0.400 -6.065 1.412 1.00 0.00 C ATOM 682 O GLN A 47 1.466 -5.615 0.990 1.00 0.00 O ATOM 683 CB GLN A 47 0.246 -7.885 3.127 1.00 0.00 C ATOM 684 CG GLN A 47 1.350 -8.332 4.071 1.00 0.00 C ATOM 685 CD GLN A 47 1.658 -9.812 3.950 1.00 0.00 C ATOM 686 OE1 GLN A 47 1.933 -10.314 2.860 1.00 0.00 O ATOM 687 NE2 GLN A 47 1.613 -10.520 5.072 1.00 0.00 N ATOM 0 H GLN A 47 -1.731 -6.507 3.669 1.00 0.00 H new ATOM 0 HA GLN A 47 1.034 -5.910 3.446 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -0.716 -8.203 3.530 1.00 0.00 H new ATOM 0 HB3 GLN A 47 0.373 -8.389 2.169 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.254 -7.759 3.864 1.00 0.00 H new ATOM 0 HG3 GLN A 47 1.058 -8.108 5.097 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.381 -10.064 5.954 1.00 0.00 H new ATOM 0 HE22 GLN A 47 1.811 -11.520 5.052 1.00 0.00 H new ATOM 696 N LYS A 48 -0.642 -6.314 0.625 1.00 0.00 N ATOM 697 CA LYS A 48 -0.592 -6.065 -0.812 1.00 0.00 C ATOM 698 C LYS A 48 -0.397 -4.580 -1.102 1.00 0.00 C ATOM 699 O LYS A 48 0.361 -4.207 -1.997 1.00 0.00 O ATOM 700 CB LYS A 48 -1.874 -6.563 -1.482 1.00 0.00 C ATOM 701 CG LYS A 48 -2.252 -7.984 -1.098 1.00 0.00 C ATOM 702 CD LYS A 48 -1.120 -8.959 -1.380 1.00 0.00 C ATOM 703 CE LYS A 48 -1.366 -10.305 -0.718 1.00 0.00 C ATOM 704 NZ LYS A 48 -2.365 -11.119 -1.465 1.00 0.00 N ATOM 0 H LYS A 48 -1.531 -6.688 0.958 1.00 0.00 H new ATOM 0 HA LYS A 48 0.259 -6.611 -1.220 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.694 -5.895 -1.219 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.753 -6.508 -2.564 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.508 -8.020 -0.039 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.141 -8.287 -1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.016 -9.095 -2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.180 -8.541 -1.019 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.427 -10.854 -0.653 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.716 -10.149 0.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.504 -12.029 -0.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.269 -10.607 -1.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.020 -11.290 -2.431 1.00 0.00 H new ATOM 718 N TRP A 49 -1.086 -3.736 -0.339 1.00 0.00 N ATOM 719 CA TRP A 49 -0.989 -2.292 -0.516 1.00 0.00 C ATOM 720 C TRP A 49 0.447 -1.813 -0.324 1.00 0.00 C ATOM 721 O TRP A 49 1.017 -1.159 -1.197 1.00 0.00 O ATOM 722 CB TRP A 49 -1.914 -1.574 0.468 1.00 0.00 C ATOM 723 CG TRP A 49 -2.068 -0.111 0.181 1.00 0.00 C ATOM 724 CD1 TRP A 49 -3.098 0.490 -0.483 1.00 0.00 C ATOM 725 CD2 TRP A 49 -1.163 0.936 0.551 1.00 0.00 C ATOM 726 NE1 TRP A 49 -2.888 1.847 -0.550 1.00 0.00 N ATOM 727 CE2 TRP A 49 -1.707 2.145 0.079 1.00 0.00 C ATOM 728 CE3 TRP A 49 0.055 0.968 1.237 1.00 0.00 C ATOM 729 CZ2 TRP A 49 -1.077 3.371 0.271 1.00 0.00 C ATOM 730 CZ3 TRP A 49 0.681 2.186 1.427 1.00 0.00 C ATOM 731 CH2 TRP A 49 0.114 3.373 0.945 1.00 0.00 C ATOM 0 H TRP A 49 -1.717 -4.028 0.407 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.297 -2.055 -1.534 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -2.896 -2.047 0.443 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -1.525 -1.699 1.478 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -3.953 -0.025 -0.895 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -3.510 2.522 -0.995 1.00 0.00 H new ATOM 0 HE3 TRP A 49 0.499 0.058 1.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -1.512 4.288 -0.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.622 2.223 1.955 1.00 0.00 H new ATOM 0 HH2 TRP A 49 0.627 4.309 1.109 1.00 0.00 H new ATOM 742 N PHE A 50 1.026 -2.144 0.826 1.00 0.00 N ATOM 743 CA PHE A 50 2.396 -1.747 1.135 1.00 0.00 C ATOM 744 C PHE A 50 3.372 -2.308 0.106 1.00 0.00 C ATOM 745 O PHE A 50 4.175 -1.573 -0.469 1.00 0.00 O ATOM 746 CB PHE A 50 2.784 -2.227 2.535 1.00 0.00 C ATOM 747 CG PHE A 50 2.310 -1.320 3.634 1.00 0.00 C ATOM 748 CD1 PHE A 50 0.959 -1.057 3.800 1.00 0.00 C ATOM 749 CD2 PHE A 50 3.215 -0.730 4.503 1.00 0.00 C ATOM 750 CE1 PHE A 50 0.520 -0.224 4.810 1.00 0.00 C ATOM 751 CE2 PHE A 50 2.781 0.105 5.515 1.00 0.00 C ATOM 752 CZ PHE A 50 1.432 0.358 5.669 1.00 0.00 C ATOM 0 H PHE A 50 0.568 -2.686 1.559 1.00 0.00 H new ATOM 0 HA PHE A 50 2.448 -0.659 1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.373 -3.224 2.695 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.869 -2.317 2.592 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.241 -1.509 3.131 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.271 -0.925 4.388 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -0.535 -0.028 4.928 1.00 0.00 H new ATOM 0 HE2 PHE A 50 3.496 0.559 6.185 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.091 1.010 6.460 1.00 0.00 H new ATOM 762 N LYS A 51 3.299 -3.616 -0.120 1.00 0.00 N ATOM 763 CA LYS A 51 4.179 -4.279 -1.077 1.00 0.00 C ATOM 764 C LYS A 51 4.048 -3.656 -2.464 1.00 0.00 C ATOM 765 O LYS A 51 5.043 -3.452 -3.159 1.00 0.00 O ATOM 766 CB LYS A 51 3.857 -5.773 -1.144 1.00 0.00 C ATOM 767 CG LYS A 51 4.874 -6.580 -1.936 1.00 0.00 C ATOM 768 CD LYS A 51 4.207 -7.423 -3.011 1.00 0.00 C ATOM 769 CE LYS A 51 5.061 -7.506 -4.265 1.00 0.00 C ATOM 770 NZ LYS A 51 4.239 -7.427 -5.504 1.00 0.00 N ATOM 0 H LYS A 51 2.639 -4.238 0.347 1.00 0.00 H new ATOM 0 HA LYS A 51 5.207 -4.149 -0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.801 -6.170 -0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.872 -5.904 -1.593 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.595 -5.905 -2.398 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.432 -7.227 -1.259 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.025 -8.427 -2.627 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.235 -6.996 -3.259 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.791 -6.696 -4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 51 5.622 -8.441 -4.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.859 -7.487 -6.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.560 -8.214 -5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.723 -6.524 -5.521 1.00 0.00 H new ATOM 784 N GLN A 52 2.815 -3.358 -2.861 1.00 0.00 N ATOM 785 CA GLN A 52 2.557 -2.760 -4.165 1.00 0.00 C ATOM 786 C GLN A 52 2.992 -1.297 -4.193 1.00 0.00 C ATOM 787 O GLN A 52 3.590 -0.836 -5.165 1.00 0.00 O ATOM 788 CB GLN A 52 1.071 -2.868 -4.514 1.00 0.00 C ATOM 789 CG GLN A 52 0.668 -4.236 -5.040 1.00 0.00 C ATOM 790 CD GLN A 52 -0.837 -4.407 -5.126 1.00 0.00 C ATOM 791 OE1 GLN A 52 -1.561 -3.472 -5.468 1.00 0.00 O ATOM 792 NE2 GLN A 52 -1.315 -5.606 -4.816 1.00 0.00 N ATOM 0 H GLN A 52 1.980 -3.521 -2.299 1.00 0.00 H new ATOM 0 HA GLN A 52 3.140 -3.306 -4.907 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.480 -2.641 -3.627 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.826 -2.114 -5.262 1.00 0.00 H new ATOM 0 HG2 GLN A 52 1.104 -4.384 -6.028 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.081 -5.007 -4.390 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -0.678 -6.353 -4.538 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.319 -5.781 -4.856 1.00 0.00 H new ATOM 801 N ARG A 53 2.685 -0.575 -3.121 1.00 0.00 N ATOM 802 CA ARG A 53 3.043 0.835 -3.022 1.00 0.00 C ATOM 803 C ARG A 53 4.554 1.023 -3.115 1.00 0.00 C ATOM 804 O ARG A 53 5.034 2.045 -3.606 1.00 0.00 O ATOM 805 CB ARG A 53 2.523 1.423 -1.709 1.00 0.00 C ATOM 806 CG ARG A 53 2.387 2.937 -1.734 1.00 0.00 C ATOM 807 CD ARG A 53 1.126 3.371 -2.463 1.00 0.00 C ATOM 808 NE ARG A 53 1.165 4.784 -2.830 1.00 0.00 N ATOM 809 CZ ARG A 53 0.088 5.495 -3.154 1.00 0.00 C ATOM 810 NH1 ARG A 53 -1.113 4.930 -3.156 1.00 0.00 N ATOM 811 NH2 ARG A 53 0.211 6.776 -3.475 1.00 0.00 N ATOM 0 H ARG A 53 2.189 -0.943 -2.309 1.00 0.00 H new ATOM 0 HA ARG A 53 2.579 1.361 -3.857 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.552 0.983 -1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 53 3.198 1.140 -0.901 1.00 0.00 H new ATOM 0 HG2 ARG A 53 2.368 3.319 -0.713 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.259 3.374 -2.221 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.000 2.766 -3.361 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.259 3.185 -1.830 1.00 0.00 H new ATOM 0 HE ARG A 53 2.071 5.253 -2.838 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.214 3.946 -2.908 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.935 5.480 -3.405 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.131 7.216 -3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.615 7.321 -3.723 1.00 0.00 H new ATOM 825 N LEU A 54 5.300 0.032 -2.637 1.00 0.00 N ATOM 826 CA LEU A 54 6.757 0.089 -2.664 1.00 0.00 C ATOM 827 C LEU A 54 7.275 0.126 -4.098 1.00 0.00 C ATOM 828 O LEU A 54 8.264 0.797 -4.394 1.00 0.00 O ATOM 829 CB LEU A 54 7.348 -1.114 -1.926 1.00 0.00 C ATOM 830 CG LEU A 54 7.199 -1.078 -0.405 1.00 0.00 C ATOM 831 CD1 LEU A 54 7.324 -2.476 0.178 1.00 0.00 C ATOM 832 CD2 LEU A 54 8.233 -0.144 0.211 1.00 0.00 C ATOM 0 H LEU A 54 4.919 -0.820 -2.226 1.00 0.00 H new ATOM 0 HA LEU A 54 7.069 1.005 -2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.872 -2.020 -2.301 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.408 -1.186 -2.170 1.00 0.00 H new ATOM 0 HG LEU A 54 6.207 -0.696 -0.166 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.215 -2.429 1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.545 -3.115 -0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.302 -2.888 -0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.112 -0.131 1.294 1.00 0.00 H new ATOM 0 HD22 LEU A 54 9.234 -0.495 -0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.093 0.863 -0.182 1.00 0.00 H new ATOM 844 N ALA A 55 6.600 -0.598 -4.985 1.00 0.00 N ATOM 845 CA ALA A 55 6.993 -0.648 -6.387 1.00 0.00 C ATOM 846 C ALA A 55 6.910 0.731 -7.033 1.00 0.00 C ATOM 847 O ALA A 55 7.649 1.034 -7.970 1.00 0.00 O ATOM 848 CB ALA A 55 6.120 -1.640 -7.143 1.00 0.00 C ATOM 0 H ALA A 55 5.778 -1.158 -4.757 1.00 0.00 H new ATOM 0 HA ALA A 55 8.030 -0.980 -6.436 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.424 -1.668 -8.189 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.234 -2.632 -6.705 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.077 -1.331 -7.076 1.00 0.00 H new