USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 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 Set 1.1: A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 48 LYS NZ :NH3+ -157:sc= 0 (180deg=0) USER MOD Set 2.1: A 21 ASN : amide:sc= 0.00295 K(o=1.2,f=0.29) USER MOD Set 2.2: A 25 LYS NZ :NH3+ 156:sc= 1.17 (180deg=0.344) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0687 K(o=-0.069,f=-1.4) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0.207 K(o=0.21,f=-3.1!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -2.63 K(o=-2.6,f=-7.1!) USER MOD Single : A 26 HIS : no HD1:sc= -0.562 X(o=-0.56,f=-0.76) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot 87:sc= 0.0999 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.304 K(o=-0.3,f=-2.1!) USER MOD Single : A 46 THR OG1 : rot 72:sc= 0.995 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -0.0383 X(o=-0.038,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 9 -11.455 3.269 0.511 1.00 0.00 N ATOM 95 CA THR A 9 -12.004 4.582 0.830 1.00 0.00 C ATOM 96 C THR A 9 -10.902 5.539 1.273 1.00 0.00 C ATOM 97 O THR A 9 -9.754 5.136 1.461 1.00 0.00 O ATOM 98 CB THR A 9 -13.063 4.462 1.927 1.00 0.00 C ATOM 99 OG1 THR A 9 -12.455 4.235 3.187 1.00 0.00 O ATOM 100 CG2 THR A 9 -14.051 3.342 1.686 1.00 0.00 C ATOM 0 HA THR A 9 -12.468 4.983 -0.071 1.00 0.00 H new ATOM 0 HB THR A 9 -13.602 5.409 1.913 1.00 0.00 H new ATOM 0 HG1 THR A 9 -13.148 4.163 3.876 1.00 0.00 H new ATOM 0 HG21 THR A 9 -14.774 3.313 2.501 1.00 0.00 H new ATOM 0 HG22 THR A 9 -14.573 3.513 0.744 1.00 0.00 H new ATOM 0 HG23 THR A 9 -13.519 2.392 1.639 1.00 0.00 H new ATOM 108 N GLU A 10 -11.259 6.808 1.439 1.00 0.00 N ATOM 109 CA GLU A 10 -10.300 7.823 1.861 1.00 0.00 C ATOM 110 C GLU A 10 -9.701 7.473 3.220 1.00 0.00 C ATOM 111 O GLU A 10 -8.494 7.598 3.428 1.00 0.00 O ATOM 112 CB GLU A 10 -10.973 9.197 1.921 1.00 0.00 C ATOM 113 CG GLU A 10 -10.602 10.106 0.761 1.00 0.00 C ATOM 114 CD GLU A 10 -11.773 10.938 0.276 1.00 0.00 C ATOM 115 OE1 GLU A 10 -12.633 10.389 -0.444 1.00 0.00 O ATOM 116 OE2 GLU A 10 -11.829 12.139 0.616 1.00 0.00 O ATOM 0 H GLU A 10 -12.205 7.158 1.288 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.494 7.855 1.128 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.055 9.062 1.935 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.700 9.686 2.856 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.792 10.768 1.068 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.224 9.501 -0.063 1.00 0.00 H new ATOM 123 N ASP A 11 -10.552 7.032 4.140 1.00 0.00 N ATOM 124 CA ASP A 11 -10.108 6.663 5.479 1.00 0.00 C ATOM 125 C ASP A 11 -9.091 5.526 5.420 1.00 0.00 C ATOM 126 O ASP A 11 -8.201 5.430 6.265 1.00 0.00 O ATOM 127 CB ASP A 11 -11.305 6.253 6.341 1.00 0.00 C ATOM 128 CG ASP A 11 -11.558 7.224 7.477 1.00 0.00 C ATOM 129 OD1 ASP A 11 -11.309 8.433 7.293 1.00 0.00 O ATOM 130 OD2 ASP A 11 -12.009 6.775 8.553 1.00 0.00 O ATOM 0 H ASP A 11 -11.554 6.921 3.983 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.628 7.532 5.929 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.195 6.190 5.715 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.131 5.257 6.749 1.00 0.00 H new ATOM 135 N GLN A 12 -9.230 4.666 4.416 1.00 0.00 N ATOM 136 CA GLN A 12 -8.324 3.536 4.246 1.00 0.00 C ATOM 137 C GLN A 12 -7.004 3.982 3.626 1.00 0.00 C ATOM 138 O GLN A 12 -5.931 3.546 4.044 1.00 0.00 O ATOM 139 CB GLN A 12 -8.974 2.461 3.372 1.00 0.00 C ATOM 140 CG GLN A 12 -10.050 1.662 4.090 1.00 0.00 C ATOM 141 CD GLN A 12 -10.991 0.958 3.133 1.00 0.00 C ATOM 142 OE1 GLN A 12 -10.728 0.877 1.933 1.00 0.00 O ATOM 143 NE2 GLN A 12 -12.097 0.447 3.659 1.00 0.00 N ATOM 0 H GLN A 12 -9.961 4.730 3.708 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.117 3.118 5.231 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.411 2.934 2.493 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.202 1.778 3.016 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.577 0.924 4.738 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.624 2.329 4.733 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.275 0.537 4.659 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.769 -0.036 3.063 1.00 0.00 H new ATOM 152 N VAL A 13 -7.089 4.853 2.625 1.00 0.00 N ATOM 153 CA VAL A 13 -5.901 5.358 1.948 1.00 0.00 C ATOM 154 C VAL A 13 -5.136 6.336 2.834 1.00 0.00 C ATOM 155 O VAL A 13 -3.906 6.321 2.875 1.00 0.00 O ATOM 156 CB VAL A 13 -6.263 6.057 0.624 1.00 0.00 C ATOM 157 CG1 VAL A 13 -5.005 6.439 -0.143 1.00 0.00 C ATOM 158 CG2 VAL A 13 -7.161 5.166 -0.223 1.00 0.00 C ATOM 0 H VAL A 13 -7.969 5.223 2.265 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.269 4.496 1.734 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.810 6.971 0.857 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.283 6.931 -1.075 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.403 7.118 0.461 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.427 5.542 -0.365 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.406 5.677 -1.154 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.642 4.234 -0.446 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.078 4.949 0.324 1.00 0.00 H new ATOM 168 N GLU A 14 -5.873 7.187 3.541 1.00 0.00 N ATOM 169 CA GLU A 14 -5.264 8.175 4.426 1.00 0.00 C ATOM 170 C GLU A 14 -4.389 7.500 5.478 1.00 0.00 C ATOM 171 O GLU A 14 -3.257 7.918 5.720 1.00 0.00 O ATOM 172 CB GLU A 14 -6.346 9.013 5.110 1.00 0.00 C ATOM 173 CG GLU A 14 -6.864 10.156 4.254 1.00 0.00 C ATOM 174 CD GLU A 14 -6.979 11.458 5.024 1.00 0.00 C ATOM 175 OE1 GLU A 14 -5.955 12.160 5.158 1.00 0.00 O ATOM 176 OE2 GLU A 14 -8.092 11.772 5.493 1.00 0.00 O ATOM 0 H GLU A 14 -6.892 7.213 3.519 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.635 8.828 3.821 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.180 8.365 5.378 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.946 9.419 6.039 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.197 10.299 3.404 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.841 9.889 3.851 1.00 0.00 H new ATOM 183 N ILE A 15 -4.922 6.453 6.100 1.00 0.00 N ATOM 184 CA ILE A 15 -4.192 5.721 7.127 1.00 0.00 C ATOM 185 C ILE A 15 -3.166 4.778 6.508 1.00 0.00 C ATOM 186 O ILE A 15 -2.133 4.486 7.111 1.00 0.00 O ATOM 187 CB ILE A 15 -5.146 4.906 8.022 1.00 0.00 C ATOM 188 CG1 ILE A 15 -6.297 5.787 8.511 1.00 0.00 C ATOM 189 CG2 ILE A 15 -4.390 4.309 9.199 1.00 0.00 C ATOM 190 CD1 ILE A 15 -7.425 5.006 9.150 1.00 0.00 C ATOM 0 H ILE A 15 -5.857 6.093 5.910 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.677 6.463 7.737 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.563 4.089 7.434 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.911 6.508 9.231 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.691 6.357 7.669 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.078 3.737 9.821 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.602 3.652 8.830 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.947 5.110 9.791 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.206 5.694 9.473 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.837 4.303 8.426 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.045 4.458 10.012 1.00 0.00 H new ATOM 202 N LEU A 16 -3.457 4.302 5.301 1.00 0.00 N ATOM 203 CA LEU A 16 -2.559 3.389 4.602 1.00 0.00 C ATOM 204 C LEU A 16 -1.313 4.119 4.108 1.00 0.00 C ATOM 205 O LEU A 16 -0.232 3.536 4.027 1.00 0.00 O ATOM 206 CB LEU A 16 -3.281 2.733 3.425 1.00 0.00 C ATOM 207 CG LEU A 16 -4.091 1.484 3.777 1.00 0.00 C ATOM 208 CD1 LEU A 16 -4.939 1.046 2.593 1.00 0.00 C ATOM 209 CD2 LEU A 16 -3.167 0.359 4.219 1.00 0.00 C ATOM 0 H LEU A 16 -4.307 4.533 4.787 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.248 2.616 5.305 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.950 3.466 2.975 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.543 2.467 2.668 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.758 1.727 4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.508 0.156 2.862 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.626 1.847 2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.292 0.820 1.746 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.759 -0.522 4.466 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.476 0.117 3.412 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.603 0.675 5.097 1.00 0.00 H new ATOM 221 N GLU A 17 -1.472 5.396 3.776 1.00 0.00 N ATOM 222 CA GLU A 17 -0.359 6.203 3.290 1.00 0.00 C ATOM 223 C GLU A 17 0.368 6.884 4.445 1.00 0.00 C ATOM 224 O GLU A 17 1.579 7.101 4.388 1.00 0.00 O ATOM 225 CB GLU A 17 -0.860 7.251 2.292 1.00 0.00 C ATOM 226 CG GLU A 17 -0.291 7.080 0.893 1.00 0.00 C ATOM 227 CD GLU A 17 0.124 8.396 0.266 1.00 0.00 C ATOM 228 OE1 GLU A 17 0.763 9.211 0.964 1.00 0.00 O ATOM 229 OE2 GLU A 17 -0.190 8.612 -0.924 1.00 0.00 O ATOM 0 H GLU A 17 -2.360 5.894 3.835 1.00 0.00 H new ATOM 0 HA GLU A 17 0.345 5.541 2.786 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.948 7.202 2.241 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.603 8.244 2.661 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.571 6.414 0.935 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.035 6.599 0.259 1.00 0.00 H new ATOM 236 N TYR A 18 -0.379 7.220 5.493 1.00 0.00 N ATOM 237 CA TYR A 18 0.196 7.877 6.661 1.00 0.00 C ATOM 238 C TYR A 18 1.168 6.950 7.383 1.00 0.00 C ATOM 239 O TYR A 18 2.145 7.404 7.980 1.00 0.00 O ATOM 240 CB TYR A 18 -0.911 8.321 7.618 1.00 0.00 C ATOM 241 CG TYR A 18 -0.435 9.264 8.700 1.00 0.00 C ATOM 242 CD1 TYR A 18 0.429 8.828 9.697 1.00 0.00 C ATOM 243 CD2 TYR A 18 -0.849 10.590 8.725 1.00 0.00 C ATOM 244 CE1 TYR A 18 0.867 9.687 10.687 1.00 0.00 C ATOM 245 CE2 TYR A 18 -0.415 11.455 9.712 1.00 0.00 C ATOM 246 CZ TYR A 18 0.442 10.999 10.690 1.00 0.00 C ATOM 247 OH TYR A 18 0.876 11.856 11.675 1.00 0.00 O ATOM 0 H TYR A 18 -1.382 7.048 5.557 1.00 0.00 H new ATOM 0 HA TYR A 18 0.745 8.755 6.320 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.701 8.807 7.046 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.352 7.440 8.084 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.764 7.801 9.698 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.521 10.951 7.961 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.539 9.333 11.455 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.746 12.483 9.717 1.00 0.00 H new ATOM 0 HH TYR A 18 0.485 12.743 11.532 1.00 0.00 H new ATOM 257 N ASN A 19 0.895 5.650 7.326 1.00 0.00 N ATOM 258 CA ASN A 19 1.750 4.662 7.976 1.00 0.00 C ATOM 259 C ASN A 19 2.749 4.068 6.988 1.00 0.00 C ATOM 260 O ASN A 19 3.231 2.951 7.176 1.00 0.00 O ATOM 261 CB ASN A 19 0.899 3.549 8.590 1.00 0.00 C ATOM 262 CG ASN A 19 0.076 4.033 9.767 1.00 0.00 C ATOM 263 OD1 ASN A 19 0.450 3.840 10.924 1.00 0.00 O ATOM 264 ND2 ASN A 19 -1.055 4.666 9.477 1.00 0.00 N ATOM 0 H ASN A 19 0.090 5.257 6.838 1.00 0.00 H new ATOM 0 HA ASN A 19 2.307 5.165 8.767 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.234 3.142 7.828 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.548 2.736 8.914 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.652 5.014 10.228 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.327 4.804 8.504 1.00 0.00 H new ATOM 271 N PHE A 20 3.055 4.818 5.933 1.00 0.00 N ATOM 272 CA PHE A 20 3.995 4.360 4.916 1.00 0.00 C ATOM 273 C PHE A 20 5.174 5.322 4.776 1.00 0.00 C ATOM 274 O PHE A 20 6.273 4.918 4.396 1.00 0.00 O ATOM 275 CB PHE A 20 3.284 4.211 3.570 1.00 0.00 C ATOM 276 CG PHE A 20 4.177 3.709 2.470 1.00 0.00 C ATOM 277 CD1 PHE A 20 4.857 2.510 2.604 1.00 0.00 C ATOM 278 CD2 PHE A 20 4.333 4.438 1.301 1.00 0.00 C ATOM 279 CE1 PHE A 20 5.678 2.046 1.593 1.00 0.00 C ATOM 280 CE2 PHE A 20 5.153 3.980 0.288 1.00 0.00 C ATOM 281 CZ PHE A 20 5.826 2.783 0.433 1.00 0.00 C ATOM 0 H PHE A 20 2.666 5.745 5.761 1.00 0.00 H new ATOM 0 HA PHE A 20 4.382 3.391 5.230 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.444 3.526 3.686 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.870 5.176 3.278 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.745 1.931 3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.808 5.374 1.181 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.203 1.109 1.709 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.268 4.558 -0.617 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.467 2.423 -0.358 1.00 0.00 H new ATOM 291 N ASN A 21 4.940 6.597 5.077 1.00 0.00 N ATOM 292 CA ASN A 21 5.985 7.609 4.972 1.00 0.00 C ATOM 293 C ASN A 21 6.373 8.160 6.344 1.00 0.00 C ATOM 294 O ASN A 21 7.482 8.662 6.527 1.00 0.00 O ATOM 295 CB ASN A 21 5.520 8.753 4.069 1.00 0.00 C ATOM 296 CG ASN A 21 5.325 8.312 2.632 1.00 0.00 C ATOM 297 OD1 ASN A 21 6.286 8.191 1.872 1.00 0.00 O ATOM 298 ND2 ASN A 21 4.077 8.067 2.252 1.00 0.00 N ATOM 0 H ASN A 21 4.038 6.952 5.395 1.00 0.00 H new ATOM 0 HA ASN A 21 6.864 7.134 4.537 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.583 9.157 4.452 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.253 9.559 4.103 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.885 7.765 1.297 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.310 8.180 2.915 1.00 0.00 H new ATOM 305 N LYS A 22 5.457 8.072 7.302 1.00 0.00 N ATOM 306 CA LYS A 22 5.714 8.572 8.649 1.00 0.00 C ATOM 307 C LYS A 22 6.176 7.453 9.578 1.00 0.00 C ATOM 308 O LYS A 22 7.057 7.654 10.415 1.00 0.00 O ATOM 309 CB LYS A 22 4.460 9.236 9.218 1.00 0.00 C ATOM 310 CG LYS A 22 4.043 10.493 8.470 1.00 0.00 C ATOM 311 CD LYS A 22 3.084 10.172 7.335 1.00 0.00 C ATOM 312 CE LYS A 22 3.167 11.212 6.228 1.00 0.00 C ATOM 313 NZ LYS A 22 2.460 12.470 6.593 1.00 0.00 N ATOM 0 H LYS A 22 4.533 7.661 7.172 1.00 0.00 H new ATOM 0 HA LYS A 22 6.513 9.311 8.582 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.638 8.520 9.195 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.635 9.487 10.264 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.570 11.190 9.162 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.927 10.991 8.071 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.315 9.187 6.929 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.065 10.128 7.719 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.213 11.432 6.015 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.734 10.805 5.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.540 13.152 5.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.456 12.265 6.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.889 12.873 7.450 1.00 0.00 H new ATOM 327 N VAL A 23 5.577 6.276 9.431 1.00 0.00 N ATOM 328 CA VAL A 23 5.930 5.133 10.265 1.00 0.00 C ATOM 329 C VAL A 23 7.098 4.353 9.671 1.00 0.00 C ATOM 330 O VAL A 23 8.203 4.361 10.213 1.00 0.00 O ATOM 331 CB VAL A 23 4.731 4.183 10.456 1.00 0.00 C ATOM 332 CG1 VAL A 23 5.075 3.076 11.442 1.00 0.00 C ATOM 333 CG2 VAL A 23 3.508 4.959 10.921 1.00 0.00 C ATOM 0 H VAL A 23 4.847 6.089 8.744 1.00 0.00 H new ATOM 0 HA VAL A 23 6.224 5.532 11.236 1.00 0.00 H new ATOM 0 HB VAL A 23 4.500 3.721 9.496 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.216 2.416 11.563 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.922 2.503 11.065 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.334 3.515 12.406 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.670 4.274 11.051 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.727 5.449 11.870 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.249 5.711 10.176 1.00 0.00 H new ATOM 343 N ASN A 24 6.848 3.676 8.554 1.00 0.00 N ATOM 344 CA ASN A 24 7.883 2.889 7.892 1.00 0.00 C ATOM 345 C ASN A 24 7.433 2.459 6.500 1.00 0.00 C ATOM 346 O ASN A 24 6.353 2.832 6.043 1.00 0.00 O ATOM 347 CB ASN A 24 8.228 1.658 8.733 1.00 0.00 C ATOM 348 CG ASN A 24 6.996 0.871 9.136 1.00 0.00 C ATOM 349 OD1 ASN A 24 6.077 0.684 8.338 1.00 0.00 O ATOM 350 ND2 ASN A 24 6.971 0.405 10.378 1.00 0.00 N ATOM 0 H ASN A 24 5.940 3.657 8.089 1.00 0.00 H new ATOM 0 HA ASN A 24 8.771 3.513 7.789 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.900 1.012 8.168 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.765 1.972 9.628 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.168 -0.132 10.705 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.755 0.584 11.006 1.00 0.00 H new ATOM 357 N LYS A 25 8.268 1.670 5.830 1.00 0.00 N ATOM 358 CA LYS A 25 7.956 1.189 4.489 1.00 0.00 C ATOM 359 C LYS A 25 7.787 -0.327 4.477 1.00 0.00 C ATOM 360 O LYS A 25 6.929 -0.861 3.774 1.00 0.00 O ATOM 361 CB LYS A 25 9.057 1.599 3.509 1.00 0.00 C ATOM 362 CG LYS A 25 8.894 3.009 2.965 1.00 0.00 C ATOM 363 CD LYS A 25 9.170 4.054 4.034 1.00 0.00 C ATOM 364 CE LYS A 25 9.357 5.435 3.427 1.00 0.00 C ATOM 365 NZ LYS A 25 8.182 5.847 2.611 1.00 0.00 N ATOM 0 H LYS A 25 9.166 1.351 6.194 1.00 0.00 H new ATOM 0 HA LYS A 25 7.014 1.642 4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.023 1.520 4.008 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.070 0.896 2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.574 3.157 2.126 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.882 3.138 2.582 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.344 4.076 4.744 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.064 3.777 4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.519 6.162 4.223 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.251 5.439 2.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.145 6.885 2.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.269 5.452 1.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.310 5.492 3.054 1.00 0.00 H new ATOM 379 N HIS A 26 8.611 -1.016 5.260 1.00 0.00 N ATOM 380 CA HIS A 26 8.552 -2.472 5.339 1.00 0.00 C ATOM 381 C HIS A 26 8.208 -2.929 6.755 1.00 0.00 C ATOM 382 O HIS A 26 9.030 -3.542 7.437 1.00 0.00 O ATOM 383 CB HIS A 26 9.886 -3.081 4.902 1.00 0.00 C ATOM 384 CG HIS A 26 10.122 -3.010 3.425 1.00 0.00 C ATOM 385 ND1 HIS A 26 9.690 -3.982 2.546 1.00 0.00 N ATOM 386 CD2 HIS A 26 10.746 -2.075 2.670 1.00 0.00 C ATOM 387 CE1 HIS A 26 10.040 -3.649 1.317 1.00 0.00 C ATOM 388 NE2 HIS A 26 10.681 -2.496 1.365 1.00 0.00 N ATOM 0 H HIS A 26 9.327 -0.590 5.849 1.00 0.00 H new ATOM 0 HA HIS A 26 7.766 -2.816 4.667 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.697 -2.565 5.416 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.920 -4.124 5.217 1.00 0.00 H new ATOM 0 HD2 HIS A 26 11.209 -1.167 3.028 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.836 -4.222 0.425 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.066 -1.998 0.562 1.00 0.00 H new ATOM 397 N PRO A 27 6.981 -2.635 7.219 1.00 0.00 N ATOM 398 CA PRO A 27 6.531 -3.019 8.560 1.00 0.00 C ATOM 399 C PRO A 27 6.254 -4.515 8.672 1.00 0.00 C ATOM 400 O PRO A 27 5.914 -5.168 7.686 1.00 0.00 O ATOM 401 CB PRO A 27 5.241 -2.220 8.741 1.00 0.00 C ATOM 402 CG PRO A 27 4.726 -2.018 7.358 1.00 0.00 C ATOM 403 CD PRO A 27 5.937 -1.905 6.473 1.00 0.00 C ATOM 0 HA PRO A 27 7.286 -2.813 9.319 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.522 -2.762 9.356 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.431 -1.268 9.236 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.096 -2.853 7.051 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.114 -1.118 7.298 1.00 0.00 H new ATOM 0 HD2 PRO A 27 5.760 -2.348 5.493 1.00 0.00 H new ATOM 0 HD3 PRO A 27 6.216 -0.865 6.307 1.00 0.00 H new ATOM 411 N ASP A 28 6.400 -5.049 9.880 1.00 0.00 N ATOM 412 CA ASP A 28 6.164 -6.468 10.122 1.00 0.00 C ATOM 413 C ASP A 28 4.680 -6.737 10.365 1.00 0.00 C ATOM 414 O ASP A 28 3.892 -5.805 10.526 1.00 0.00 O ATOM 415 CB ASP A 28 6.985 -6.948 11.323 1.00 0.00 C ATOM 416 CG ASP A 28 8.379 -6.352 11.352 1.00 0.00 C ATOM 417 OD1 ASP A 28 8.502 -5.144 11.642 1.00 0.00 O ATOM 418 OD2 ASP A 28 9.348 -7.094 11.085 1.00 0.00 O ATOM 0 H ASP A 28 6.680 -4.521 10.706 1.00 0.00 H new ATOM 0 HA ASP A 28 6.476 -7.020 9.235 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.463 -6.686 12.243 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.059 -8.035 11.297 1.00 0.00 H new ATOM 423 N PRO A 29 4.277 -8.019 10.393 1.00 0.00 N ATOM 424 CA PRO A 29 2.878 -8.402 10.616 1.00 0.00 C ATOM 425 C PRO A 29 2.317 -7.818 11.908 1.00 0.00 C ATOM 426 O PRO A 29 1.108 -7.624 12.039 1.00 0.00 O ATOM 427 CB PRO A 29 2.930 -9.931 10.697 1.00 0.00 C ATOM 428 CG PRO A 29 4.169 -10.307 9.960 1.00 0.00 C ATOM 429 CD PRO A 29 5.147 -9.195 10.209 1.00 0.00 C ATOM 0 HA PRO A 29 2.225 -8.029 9.827 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.966 -10.272 11.732 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.047 -10.382 10.243 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.561 -11.260 10.316 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.970 -10.422 8.894 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.758 -9.386 11.091 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.830 -9.064 9.370 1.00 0.00 H new ATOM 437 N THR A 30 3.201 -7.539 12.859 1.00 0.00 N ATOM 438 CA THR A 30 2.792 -6.977 14.141 1.00 0.00 C ATOM 439 C THR A 30 2.236 -5.568 13.963 1.00 0.00 C ATOM 440 O THR A 30 1.138 -5.260 14.425 1.00 0.00 O ATOM 441 CB THR A 30 3.974 -6.952 15.111 1.00 0.00 C ATOM 442 OG1 THR A 30 4.693 -8.172 15.058 1.00 0.00 O ATOM 443 CG2 THR A 30 3.562 -6.724 16.551 1.00 0.00 C ATOM 0 H THR A 30 4.205 -7.693 12.767 1.00 0.00 H new ATOM 0 HA THR A 30 2.006 -7.610 14.553 1.00 0.00 H new ATOM 0 HB THR A 30 4.593 -6.115 14.790 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.446 -8.135 15.684 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.448 -6.718 17.186 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.048 -5.766 16.635 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.893 -7.524 16.869 1.00 0.00 H new ATOM 451 N THR A 31 3.001 -4.715 13.288 1.00 0.00 N ATOM 452 CA THR A 31 2.585 -3.339 13.048 1.00 0.00 C ATOM 453 C THR A 31 1.476 -3.281 12.004 1.00 0.00 C ATOM 454 O THR A 31 0.585 -2.434 12.076 1.00 0.00 O ATOM 455 CB THR A 31 3.777 -2.496 12.591 1.00 0.00 C ATOM 456 OG1 THR A 31 4.874 -2.659 13.472 1.00 0.00 O ATOM 457 CG2 THR A 31 3.468 -1.016 12.509 1.00 0.00 C ATOM 0 H THR A 31 3.913 -4.954 12.898 1.00 0.00 H new ATOM 0 HA THR A 31 2.200 -2.933 13.984 1.00 0.00 H new ATOM 0 HB THR A 31 4.018 -2.855 11.591 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.627 -2.113 13.162 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.356 -0.477 12.179 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.659 -0.852 11.798 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.167 -0.652 13.491 1.00 0.00 H new ATOM 465 N LEU A 32 1.536 -4.187 11.034 1.00 0.00 N ATOM 466 CA LEU A 32 0.536 -4.240 9.972 1.00 0.00 C ATOM 467 C LEU A 32 -0.860 -4.452 10.551 1.00 0.00 C ATOM 468 O LEU A 32 -1.853 -3.988 9.989 1.00 0.00 O ATOM 469 CB LEU A 32 0.868 -5.361 8.986 1.00 0.00 C ATOM 470 CG LEU A 32 0.543 -5.054 7.523 1.00 0.00 C ATOM 471 CD1 LEU A 32 1.373 -3.880 7.028 1.00 0.00 C ATOM 472 CD2 LEU A 32 0.780 -6.280 6.656 1.00 0.00 C ATOM 0 H LEU A 32 2.266 -4.895 10.961 1.00 0.00 H new ATOM 0 HA LEU A 32 0.550 -3.286 9.444 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.930 -5.591 9.066 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.324 -6.258 9.283 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.510 -4.783 7.453 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.129 -3.676 5.986 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.154 -2.999 7.631 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.432 -4.122 7.112 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.544 -6.043 5.619 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.825 -6.582 6.730 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.142 -7.095 6.996 1.00 0.00 H new ATOM 484 N CYS A 33 -0.929 -5.157 11.676 1.00 0.00 N ATOM 485 CA CYS A 33 -2.204 -5.430 12.330 1.00 0.00 C ATOM 486 C CYS A 33 -2.817 -4.148 12.885 1.00 0.00 C ATOM 487 O CYS A 33 -4.039 -4.009 12.946 1.00 0.00 O ATOM 488 CB CYS A 33 -2.016 -6.448 13.455 1.00 0.00 C ATOM 489 SG CYS A 33 -3.563 -7.087 14.139 1.00 0.00 S ATOM 0 H CYS A 33 -0.117 -5.549 12.153 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.884 -5.843 11.585 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.425 -7.283 13.080 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.441 -5.985 14.257 1.00 0.00 H new ATOM 0 HG CYS A 33 -3.958 -8.108 13.438 1.00 0.00 H new ATOM 495 N LEU A 34 -1.961 -3.215 13.288 1.00 0.00 N ATOM 496 CA LEU A 34 -2.418 -1.946 13.839 1.00 0.00 C ATOM 497 C LEU A 34 -3.010 -1.060 12.746 1.00 0.00 C ATOM 498 O LEU A 34 -4.008 -0.372 12.963 1.00 0.00 O ATOM 499 CB LEU A 34 -1.264 -1.219 14.531 1.00 0.00 C ATOM 500 CG LEU A 34 -0.493 -2.054 15.553 1.00 0.00 C ATOM 501 CD1 LEU A 34 0.728 -1.295 16.050 1.00 0.00 C ATOM 502 CD2 LEU A 34 -1.395 -2.435 16.717 1.00 0.00 C ATOM 0 H LEU A 34 -0.947 -3.314 13.243 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.196 -2.157 14.573 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.566 -0.869 13.770 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.659 -0.335 15.031 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.154 -2.968 15.066 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.265 -1.905 16.777 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.384 -1.071 15.209 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.411 -0.364 16.521 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.830 -3.029 17.435 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.763 -1.531 17.203 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.239 -3.018 16.348 1.00 0.00 H new ATOM 514 N ILE A 35 -2.388 -1.083 11.572 1.00 0.00 N ATOM 515 CA ILE A 35 -2.853 -0.283 10.446 1.00 0.00 C ATOM 516 C ILE A 35 -4.148 -0.844 9.872 1.00 0.00 C ATOM 517 O ILE A 35 -4.990 -0.101 9.367 1.00 0.00 O ATOM 518 CB ILE A 35 -1.794 -0.216 9.328 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.436 0.193 9.900 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.231 0.756 8.240 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.738 -0.291 9.079 1.00 0.00 C ATOM 0 H ILE A 35 -1.561 -1.647 11.376 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.033 0.723 10.825 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.695 -1.207 8.885 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.394 1.280 9.973 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.346 -0.198 10.913 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.472 0.792 7.458 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.177 0.423 7.813 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.357 1.750 8.669 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.667 0.036 9.545 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.722 -1.380 9.027 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.672 0.121 8.072 1.00 0.00 H new ATOM 533 N ALA A 36 -4.303 -2.162 9.953 1.00 0.00 N ATOM 534 CA ALA A 36 -5.497 -2.824 9.442 1.00 0.00 C ATOM 535 C ALA A 36 -6.700 -2.558 10.341 1.00 0.00 C ATOM 536 O ALA A 36 -7.759 -2.144 9.871 1.00 0.00 O ATOM 537 CB ALA A 36 -5.255 -4.321 9.311 1.00 0.00 C ATOM 0 H ALA A 36 -3.616 -2.792 10.368 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.716 -2.414 8.456 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.155 -4.803 8.928 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.428 -4.497 8.623 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.008 -4.737 10.288 1.00 0.00 H new ATOM 543 N ALA A 37 -6.528 -2.798 11.638 1.00 0.00 N ATOM 544 CA ALA A 37 -7.598 -2.583 12.603 1.00 0.00 C ATOM 545 C ALA A 37 -8.056 -1.129 12.601 1.00 0.00 C ATOM 546 O ALA A 37 -9.222 -0.833 12.861 1.00 0.00 O ATOM 547 CB ALA A 37 -7.143 -2.994 13.995 1.00 0.00 C ATOM 0 H ALA A 37 -5.657 -3.141 12.043 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.446 -3.203 12.312 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.952 -2.828 14.706 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.873 -4.050 13.993 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.277 -2.399 14.285 1.00 0.00 H new ATOM 553 N GLU A 38 -7.129 -0.222 12.307 1.00 0.00 N ATOM 554 CA GLU A 38 -7.436 1.202 12.271 1.00 0.00 C ATOM 555 C GLU A 38 -8.397 1.524 11.131 1.00 0.00 C ATOM 556 O GLU A 38 -9.547 1.896 11.360 1.00 0.00 O ATOM 557 CB GLU A 38 -6.153 2.019 12.119 1.00 0.00 C ATOM 558 CG GLU A 38 -6.160 3.319 12.907 1.00 0.00 C ATOM 559 CD GLU A 38 -4.767 3.878 13.123 1.00 0.00 C ATOM 560 OE1 GLU A 38 -3.983 3.908 12.152 1.00 0.00 O ATOM 561 OE2 GLU A 38 -4.461 4.285 14.263 1.00 0.00 O ATOM 0 H GLU A 38 -6.159 -0.449 12.090 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.917 1.467 13.212 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.306 1.413 12.442 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.999 2.245 11.064 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.765 4.056 12.379 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.634 3.151 13.874 1.00 0.00 H new ATOM 568 N ALA A 39 -7.916 1.378 9.900 1.00 0.00 N ATOM 569 CA ALA A 39 -8.732 1.653 8.724 1.00 0.00 C ATOM 570 C ALA A 39 -9.949 0.735 8.671 1.00 0.00 C ATOM 571 O ALA A 39 -11.012 1.124 8.189 1.00 0.00 O ATOM 572 CB ALA A 39 -7.901 1.501 7.459 1.00 0.00 C ATOM 0 H ALA A 39 -6.966 1.071 9.692 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.088 2.681 8.793 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.523 1.709 6.588 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.067 2.202 7.485 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.517 0.483 7.396 1.00 0.00 H new ATOM 578 N GLY A 40 -9.784 -0.485 9.171 1.00 0.00 N ATOM 579 CA GLY A 40 -10.877 -1.441 9.172 1.00 0.00 C ATOM 580 C GLY A 40 -10.639 -2.595 8.220 1.00 0.00 C ATOM 581 O GLY A 40 -11.585 -3.182 7.695 1.00 0.00 O ATOM 0 H GLY A 40 -8.913 -0.829 9.576 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -11.015 -1.829 10.181 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.801 -0.932 8.897 1.00 0.00 H new ATOM 585 N LEU A 41 -9.370 -2.923 7.995 1.00 0.00 N ATOM 586 CA LEU A 41 -9.008 -4.014 7.099 1.00 0.00 C ATOM 587 C LEU A 41 -8.160 -5.054 7.824 1.00 0.00 C ATOM 588 O LEU A 41 -7.969 -4.978 9.037 1.00 0.00 O ATOM 589 CB LEU A 41 -8.248 -3.476 5.886 1.00 0.00 C ATOM 590 CG LEU A 41 -8.929 -2.316 5.157 1.00 0.00 C ATOM 591 CD1 LEU A 41 -7.896 -1.320 4.653 1.00 0.00 C ATOM 592 CD2 LEU A 41 -9.776 -2.836 4.005 1.00 0.00 C ATOM 0 H LEU A 41 -8.575 -2.447 8.422 1.00 0.00 H new ATOM 0 HA LEU A 41 -9.927 -4.492 6.760 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.260 -3.151 6.211 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -8.099 -4.292 5.179 1.00 0.00 H new ATOM 0 HG LEU A 41 -9.583 -1.803 5.862 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.400 -0.503 4.137 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -7.331 -0.923 5.497 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.216 -1.819 3.963 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -10.253 -1.998 3.497 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -9.141 -3.373 3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -10.541 -3.510 4.391 1.00 0.00 H new ATOM 604 N THR A 42 -7.656 -6.028 7.072 1.00 0.00 N ATOM 605 CA THR A 42 -6.828 -7.083 7.643 1.00 0.00 C ATOM 606 C THR A 42 -5.381 -6.955 7.175 1.00 0.00 C ATOM 607 O THR A 42 -5.097 -6.283 6.183 1.00 0.00 O ATOM 608 CB THR A 42 -7.380 -8.457 7.257 1.00 0.00 C ATOM 609 OG1 THR A 42 -7.315 -8.648 5.856 1.00 0.00 O ATOM 610 CG2 THR A 42 -8.817 -8.665 7.683 1.00 0.00 C ATOM 0 H THR A 42 -7.807 -6.108 6.066 1.00 0.00 H new ATOM 0 HA THR A 42 -6.850 -6.980 8.728 1.00 0.00 H new ATOM 0 HB THR A 42 -6.754 -9.178 7.783 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.671 -9.533 5.630 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.146 -9.659 7.379 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.892 -8.574 8.767 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.449 -7.913 7.211 1.00 0.00 H new ATOM 618 N GLU A 43 -4.472 -7.603 7.896 1.00 0.00 N ATOM 619 CA GLU A 43 -3.055 -7.561 7.553 1.00 0.00 C ATOM 620 C GLU A 43 -2.815 -8.128 6.158 1.00 0.00 C ATOM 621 O GLU A 43 -1.942 -7.658 5.428 1.00 0.00 O ATOM 622 CB GLU A 43 -2.237 -8.343 8.582 1.00 0.00 C ATOM 623 CG GLU A 43 -2.242 -7.717 9.967 1.00 0.00 C ATOM 624 CD GLU A 43 -3.435 -8.145 10.797 1.00 0.00 C ATOM 625 OE1 GLU A 43 -4.502 -7.507 10.677 1.00 0.00 O ATOM 626 OE2 GLU A 43 -3.304 -9.119 11.568 1.00 0.00 O ATOM 0 H GLU A 43 -4.691 -8.163 8.720 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.736 -6.519 7.561 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.629 -9.358 8.650 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.208 -8.422 8.232 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.325 -7.991 10.488 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.242 -6.631 9.871 1.00 0.00 H new ATOM 633 N GLU A 44 -3.595 -9.141 5.795 1.00 0.00 N ATOM 634 CA GLU A 44 -3.467 -9.772 4.487 1.00 0.00 C ATOM 635 C GLU A 44 -3.826 -8.796 3.372 1.00 0.00 C ATOM 636 O GLU A 44 -3.297 -8.883 2.263 1.00 0.00 O ATOM 637 CB GLU A 44 -4.361 -11.011 4.406 1.00 0.00 C ATOM 638 CG GLU A 44 -4.010 -11.942 3.258 1.00 0.00 C ATOM 639 CD GLU A 44 -4.235 -13.401 3.600 1.00 0.00 C ATOM 640 OE1 GLU A 44 -3.334 -14.013 4.211 1.00 0.00 O ATOM 641 OE2 GLU A 44 -5.313 -13.932 3.258 1.00 0.00 O ATOM 0 H GLU A 44 -4.322 -9.542 6.388 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.428 -10.073 4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.290 -11.562 5.344 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.398 -10.694 4.301 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.610 -11.680 2.387 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.966 -11.794 2.982 1.00 0.00 H new ATOM 648 N GLN A 45 -4.730 -7.869 3.671 1.00 0.00 N ATOM 649 CA GLN A 45 -5.161 -6.877 2.692 1.00 0.00 C ATOM 650 C GLN A 45 -4.231 -5.669 2.694 1.00 0.00 C ATOM 651 O GLN A 45 -4.015 -5.038 1.659 1.00 0.00 O ATOM 652 CB GLN A 45 -6.595 -6.431 2.984 1.00 0.00 C ATOM 653 CG GLN A 45 -7.650 -7.375 2.433 1.00 0.00 C ATOM 654 CD GLN A 45 -8.839 -6.641 1.846 1.00 0.00 C ATOM 655 OE1 GLN A 45 -8.729 -5.489 1.429 1.00 0.00 O ATOM 656 NE2 GLN A 45 -9.987 -7.308 1.811 1.00 0.00 N ATOM 0 H GLN A 45 -5.178 -7.784 4.583 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.125 -7.339 1.705 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.726 -6.342 4.062 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.751 -5.439 2.561 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.202 -8.006 1.665 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -7.993 -8.036 3.229 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.033 -8.262 2.168 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.822 -6.866 1.427 1.00 0.00 H new ATOM 665 N THR A 46 -3.681 -5.352 3.861 1.00 0.00 N ATOM 666 CA THR A 46 -2.773 -4.218 3.997 1.00 0.00 C ATOM 667 C THR A 46 -1.402 -4.544 3.412 1.00 0.00 C ATOM 668 O THR A 46 -0.702 -3.660 2.918 1.00 0.00 O ATOM 669 CB THR A 46 -2.633 -3.823 5.467 1.00 0.00 C ATOM 670 OG1 THR A 46 -3.905 -3.728 6.083 1.00 0.00 O ATOM 671 CG2 THR A 46 -1.926 -2.500 5.667 1.00 0.00 C ATOM 0 H THR A 46 -3.848 -5.864 4.727 1.00 0.00 H new ATOM 0 HA THR A 46 -3.194 -3.380 3.442 1.00 0.00 H new ATOM 0 HB THR A 46 -2.031 -4.610 5.922 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.278 -4.626 6.203 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.860 -2.280 6.733 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.922 -2.556 5.246 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.485 -1.709 5.167 1.00 0.00 H new ATOM 679 N GLN A 47 -1.024 -5.817 3.473 1.00 0.00 N ATOM 680 CA GLN A 47 0.264 -6.257 2.950 1.00 0.00 C ATOM 681 C GLN A 47 0.345 -6.036 1.442 1.00 0.00 C ATOM 682 O GLN A 47 1.391 -5.654 0.917 1.00 0.00 O ATOM 683 CB GLN A 47 0.491 -7.736 3.271 1.00 0.00 C ATOM 684 CG GLN A 47 1.956 -8.103 3.442 1.00 0.00 C ATOM 685 CD GLN A 47 2.171 -9.599 3.568 1.00 0.00 C ATOM 686 OE1 GLN A 47 2.566 -10.093 4.624 1.00 0.00 O ATOM 687 NE2 GLN A 47 1.912 -10.327 2.489 1.00 0.00 N ATOM 0 H GLN A 47 -1.591 -6.561 3.879 1.00 0.00 H new ATOM 0 HA GLN A 47 1.043 -5.663 3.429 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -0.047 -7.988 4.185 1.00 0.00 H new ATOM 0 HB3 GLN A 47 0.064 -8.342 2.472 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.523 -7.729 2.589 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.350 -7.607 4.329 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.586 -9.875 1.635 1.00 0.00 H new ATOM 0 HE22 GLN A 47 2.039 -11.339 2.514 1.00 0.00 H new ATOM 696 N LYS A 48 -0.764 -6.278 0.751 1.00 0.00 N ATOM 697 CA LYS A 48 -0.818 -6.104 -0.695 1.00 0.00 C ATOM 698 C LYS A 48 -0.643 -4.637 -1.076 1.00 0.00 C ATOM 699 O LYS A 48 0.002 -4.317 -2.074 1.00 0.00 O ATOM 700 CB LYS A 48 -2.144 -6.631 -1.245 1.00 0.00 C ATOM 701 CG LYS A 48 -2.498 -8.025 -0.752 1.00 0.00 C ATOM 702 CD LYS A 48 -1.389 -9.021 -1.052 1.00 0.00 C ATOM 703 CE LYS A 48 -1.660 -10.367 -0.400 1.00 0.00 C ATOM 704 NZ LYS A 48 -0.400 -11.069 -0.030 1.00 0.00 N ATOM 0 H LYS A 48 -1.638 -6.595 1.170 1.00 0.00 H new ATOM 0 HA LYS A 48 0.001 -6.674 -1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.942 -5.943 -0.966 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.097 -6.641 -2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.682 -7.996 0.322 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.423 -8.355 -1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.296 -9.150 -2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.438 -8.627 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.270 -10.222 0.492 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.236 -10.991 -1.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.579 -12.091 0.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.322 -10.893 -0.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.061 -10.714 0.887 1.00 0.00 H new ATOM 718 N TRP A 49 -1.222 -3.751 -0.273 1.00 0.00 N ATOM 719 CA TRP A 49 -1.131 -2.317 -0.525 1.00 0.00 C ATOM 720 C TRP A 49 0.292 -1.815 -0.311 1.00 0.00 C ATOM 721 O TRP A 49 0.850 -1.119 -1.160 1.00 0.00 O ATOM 722 CB TRP A 49 -2.096 -1.557 0.386 1.00 0.00 C ATOM 723 CG TRP A 49 -2.222 -0.105 0.038 1.00 0.00 C ATOM 724 CD1 TRP A 49 -3.239 0.487 -0.653 1.00 0.00 C ATOM 725 CD2 TRP A 49 -1.297 0.938 0.366 1.00 0.00 C ATOM 726 NE1 TRP A 49 -3.003 1.835 -0.776 1.00 0.00 N ATOM 727 CE2 TRP A 49 -1.817 2.137 -0.158 1.00 0.00 C ATOM 728 CE3 TRP A 49 -0.079 0.976 1.051 1.00 0.00 C ATOM 729 CZ2 TRP A 49 -1.163 3.358 -0.018 1.00 0.00 C ATOM 730 CZ3 TRP A 49 0.570 2.188 1.191 1.00 0.00 C ATOM 731 CH2 TRP A 49 0.027 3.365 0.658 1.00 0.00 C ATOM 0 H TRP A 49 -1.759 -4.000 0.558 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.406 -2.138 -1.564 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -3.080 -2.023 0.331 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -1.758 -1.648 1.418 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -4.103 -0.029 -1.046 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -3.611 2.503 -1.250 1.00 0.00 H new ATOM 0 HE3 TRP A 49 0.347 0.074 1.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -1.579 4.266 -0.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.511 2.229 1.720 1.00 0.00 H new ATOM 0 HH2 TRP A 49 0.559 4.297 0.783 1.00 0.00 H new ATOM 742 N PHE A 50 0.874 -2.169 0.830 1.00 0.00 N ATOM 743 CA PHE A 50 2.233 -1.752 1.158 1.00 0.00 C ATOM 744 C PHE A 50 3.227 -2.257 0.116 1.00 0.00 C ATOM 745 O PHE A 50 4.109 -1.520 -0.323 1.00 0.00 O ATOM 746 CB PHE A 50 2.625 -2.264 2.545 1.00 0.00 C ATOM 747 CG PHE A 50 2.369 -1.273 3.645 1.00 0.00 C ATOM 748 CD1 PHE A 50 3.307 -0.300 3.950 1.00 0.00 C ATOM 749 CD2 PHE A 50 1.192 -1.315 4.373 1.00 0.00 C ATOM 750 CE1 PHE A 50 3.074 0.613 4.961 1.00 0.00 C ATOM 751 CE2 PHE A 50 0.953 -0.406 5.385 1.00 0.00 C ATOM 752 CZ PHE A 50 1.896 0.559 5.680 1.00 0.00 C ATOM 0 H PHE A 50 0.426 -2.744 1.543 1.00 0.00 H new ATOM 0 HA PHE A 50 2.260 -0.662 1.159 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.072 -3.179 2.755 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.683 -2.525 2.541 1.00 0.00 H new ATOM 0 HD1 PHE A 50 4.230 -0.255 3.392 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.452 -2.068 4.147 1.00 0.00 H new ATOM 0 HE1 PHE A 50 3.812 1.368 5.189 1.00 0.00 H new ATOM 0 HE2 PHE A 50 0.030 -0.450 5.945 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.713 1.270 6.472 1.00 0.00 H new ATOM 762 N LYS A 51 3.079 -3.519 -0.274 1.00 0.00 N ATOM 763 CA LYS A 51 3.965 -4.122 -1.262 1.00 0.00 C ATOM 764 C LYS A 51 3.779 -3.475 -2.631 1.00 0.00 C ATOM 765 O LYS A 51 4.750 -3.115 -3.296 1.00 0.00 O ATOM 766 CB LYS A 51 3.709 -5.627 -1.357 1.00 0.00 C ATOM 767 CG LYS A 51 4.716 -6.360 -2.231 1.00 0.00 C ATOM 768 CD LYS A 51 4.049 -6.996 -3.440 1.00 0.00 C ATOM 769 CE LYS A 51 5.025 -7.163 -4.595 1.00 0.00 C ATOM 770 NZ LYS A 51 4.958 -8.529 -5.185 1.00 0.00 N ATOM 0 H LYS A 51 2.354 -4.143 0.079 1.00 0.00 H new ATOM 0 HA LYS A 51 4.993 -3.955 -0.939 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.730 -6.055 -0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.707 -5.793 -1.753 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.485 -5.663 -2.564 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.216 -7.130 -1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.643 -7.969 -3.162 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.209 -6.379 -3.759 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.806 -6.424 -5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.039 -6.968 -4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.638 -8.602 -5.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.192 -9.234 -4.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.997 -8.706 -5.542 1.00 0.00 H new ATOM 784 N GLN A 52 2.525 -3.331 -3.047 1.00 0.00 N ATOM 785 CA GLN A 52 2.212 -2.729 -4.338 1.00 0.00 C ATOM 786 C GLN A 52 2.695 -1.283 -4.398 1.00 0.00 C ATOM 787 O GLN A 52 3.238 -0.843 -5.412 1.00 0.00 O ATOM 788 CB GLN A 52 0.705 -2.786 -4.596 1.00 0.00 C ATOM 789 CG GLN A 52 0.256 -4.060 -5.294 1.00 0.00 C ATOM 790 CD GLN A 52 -1.249 -4.127 -5.472 1.00 0.00 C ATOM 791 OE1 GLN A 52 -1.806 -3.500 -6.373 1.00 0.00 O ATOM 792 NE2 GLN A 52 -1.914 -4.889 -4.612 1.00 0.00 N ATOM 0 H GLN A 52 1.709 -3.623 -2.509 1.00 0.00 H new ATOM 0 HA GLN A 52 2.730 -3.297 -5.111 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.178 -2.697 -3.646 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.416 -1.928 -5.202 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.737 -4.124 -6.270 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.589 -4.923 -4.717 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -1.411 -5.391 -3.881 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.928 -4.972 -4.683 1.00 0.00 H new ATOM 801 N ARG A 53 2.492 -0.549 -3.309 1.00 0.00 N ATOM 802 CA ARG A 53 2.905 0.848 -3.240 1.00 0.00 C ATOM 803 C ARG A 53 4.426 0.968 -3.200 1.00 0.00 C ATOM 804 O ARG A 53 4.993 1.952 -3.676 1.00 0.00 O ATOM 805 CB ARG A 53 2.297 1.520 -2.008 1.00 0.00 C ATOM 806 CG ARG A 53 2.279 3.038 -2.091 1.00 0.00 C ATOM 807 CD ARG A 53 1.277 3.526 -3.125 1.00 0.00 C ATOM 808 NE ARG A 53 0.764 4.856 -2.803 1.00 0.00 N ATOM 809 CZ ARG A 53 -0.349 5.367 -3.325 1.00 0.00 C ATOM 810 NH1 ARG A 53 -1.067 4.665 -4.192 1.00 0.00 N ATOM 811 NH2 ARG A 53 -0.745 6.585 -2.978 1.00 0.00 N ATOM 0 H ARG A 53 2.044 -0.898 -2.462 1.00 0.00 H new ATOM 0 HA ARG A 53 2.544 1.351 -4.137 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.277 1.159 -1.874 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.860 1.219 -1.125 1.00 0.00 H new ATOM 0 HG2 ARG A 53 2.029 3.454 -1.115 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.274 3.402 -2.347 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.750 3.548 -4.107 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.447 2.822 -3.186 1.00 0.00 H new ATOM 0 HE ARG A 53 1.289 5.426 -2.140 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -0.767 3.728 -4.462 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.919 5.062 -4.588 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.197 7.129 -2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -1.598 6.977 -3.378 1.00 0.00 H new ATOM 825 N LEU A 54 5.080 -0.038 -2.630 1.00 0.00 N ATOM 826 CA LEU A 54 6.536 -0.044 -2.527 1.00 0.00 C ATOM 827 C LEU A 54 7.183 -0.042 -3.909 1.00 0.00 C ATOM 828 O LEU A 54 8.271 0.501 -4.094 1.00 0.00 O ATOM 829 CB LEU A 54 7.005 -1.265 -1.733 1.00 0.00 C ATOM 830 CG LEU A 54 6.974 -1.101 -0.213 1.00 0.00 C ATOM 831 CD1 LEU A 54 6.837 -2.454 0.466 1.00 0.00 C ATOM 832 CD2 LEU A 54 8.224 -0.382 0.270 1.00 0.00 C ATOM 0 H LEU A 54 4.626 -0.860 -2.232 1.00 0.00 H new ATOM 0 HA LEU A 54 6.841 0.862 -2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.381 -2.117 -2.004 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.024 -1.507 -2.036 1.00 0.00 H new ATOM 0 HG LEU A 54 6.107 -0.496 0.052 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.817 -2.318 1.547 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.912 -2.931 0.143 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.684 -3.084 0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.186 -0.274 1.354 1.00 0.00 H new ATOM 0 HD22 LEU A 54 9.106 -0.960 -0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.278 0.604 -0.191 1.00 0.00 H new ATOM 844 N ALA A 55 6.507 -0.656 -4.874 1.00 0.00 N ATOM 845 CA ALA A 55 7.017 -0.727 -6.239 1.00 0.00 C ATOM 846 C ALA A 55 7.222 0.666 -6.825 1.00 0.00 C ATOM 847 O ALA A 55 8.093 0.871 -7.670 1.00 0.00 O ATOM 848 CB ALA A 55 6.071 -1.537 -7.112 1.00 0.00 C ATOM 0 H ALA A 55 5.605 -1.112 -4.737 1.00 0.00 H new ATOM 0 HA ALA A 55 7.987 -1.224 -6.213 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.463 -1.583 -8.128 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.982 -2.547 -6.712 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.090 -1.063 -7.122 1.00 0.00 H new