USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 15 ASN : amide:sc= -0.987 K(o=1.1,f=-0.3!) USER MOD Set 1.2: A 26 TYR OH : rot -161:sc= 0.957 USER MOD Set 1.3: A 52 ASN : amide:sc= 1.13 K(o=1.1,f=-4!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.98! K(o=-2!,f=-0.16) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 165:sc= -0.116 USER MOD Single : A 25 CYS SG : rot 23:sc= 0.557 USER MOD Single : A 31 THR OG1 : rot -17:sc= -0.0634! USER MOD Single : A 33 LYS NZ :NH3+ -159:sc= -0.0518 (180deg=-0.69) USER MOD Single : A 46 THR OG1 : rot 86:sc= 0.387 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.823 3.742 9.294 1.00 0.00 N ATOM 14 CA LEU A 12 4.218 3.567 7.946 1.00 0.00 C ATOM 15 C LEU A 12 2.750 3.156 8.124 1.00 0.00 C ATOM 16 O LEU A 12 2.406 2.510 9.092 1.00 0.00 O ATOM 17 CB LEU A 12 4.970 2.458 7.201 1.00 0.00 C ATOM 18 CG LEU A 12 6.424 2.875 6.944 1.00 0.00 C ATOM 19 CD1 LEU A 12 7.181 1.692 6.325 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.473 4.082 5.986 1.00 0.00 C ATOM 0 HA LEU A 12 4.281 4.494 7.377 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.947 1.538 7.786 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.473 2.246 6.254 1.00 0.00 H new ATOM 0 HG LEU A 12 6.889 3.161 7.887 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.216 1.980 6.139 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.157 0.846 7.011 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.708 1.410 5.384 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.511 4.367 5.813 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.007 3.813 5.038 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.936 4.920 6.429 1.00 0.00 H new ATOM 32 N PRO A 13 1.882 3.520 7.210 1.00 0.00 N ATOM 33 CA PRO A 13 0.437 3.161 7.315 1.00 0.00 C ATOM 34 C PRO A 13 0.240 1.637 7.333 1.00 0.00 C ATOM 35 O PRO A 13 1.099 0.893 6.902 1.00 0.00 O ATOM 36 CB PRO A 13 -0.208 3.802 6.066 1.00 0.00 C ATOM 37 CG PRO A 13 0.927 4.072 5.123 1.00 0.00 C ATOM 38 CD PRO A 13 2.165 4.297 5.992 1.00 0.00 C ATOM 0 HA PRO A 13 -0.014 3.520 8.240 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.941 3.133 5.616 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.732 4.723 6.323 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.076 3.232 4.444 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.720 4.947 4.507 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.071 3.949 5.496 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.310 5.354 6.216 1.00 0.00 H new ATOM 46 N PRO A 14 -0.876 1.178 7.838 1.00 0.00 N ATOM 47 CA PRO A 14 -1.181 -0.282 7.922 1.00 0.00 C ATOM 48 C PRO A 14 -1.431 -0.916 6.545 1.00 0.00 C ATOM 49 O PRO A 14 -1.793 -0.247 5.598 1.00 0.00 O ATOM 50 CB PRO A 14 -2.447 -0.337 8.789 1.00 0.00 C ATOM 51 CG PRO A 14 -3.107 0.983 8.572 1.00 0.00 C ATOM 52 CD PRO A 14 -1.975 1.994 8.385 1.00 0.00 C ATOM 0 HA PRO A 14 -0.345 -0.846 8.336 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.097 -1.159 8.490 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.202 -0.490 9.840 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.755 0.956 7.696 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.733 1.251 9.423 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.260 2.794 7.702 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.696 2.464 9.328 1.00 0.00 H new ATOM 60 N ASN A 15 -1.241 -2.207 6.444 1.00 0.00 N ATOM 61 CA ASN A 15 -1.465 -2.919 5.151 1.00 0.00 C ATOM 62 C ASN A 15 -0.372 -2.546 4.146 1.00 0.00 C ATOM 63 O ASN A 15 -0.178 -3.223 3.156 1.00 0.00 O ATOM 64 CB ASN A 15 -2.842 -2.551 4.578 1.00 0.00 C ATOM 65 CG ASN A 15 -3.839 -2.367 5.723 1.00 0.00 C ATOM 66 OD1 ASN A 15 -3.764 -3.050 6.725 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.777 -1.466 5.615 1.00 0.00 N ATOM 0 H ASN A 15 -0.936 -2.805 7.212 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.429 -3.993 5.334 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.771 -1.634 3.993 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.188 -3.334 3.903 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.448 -1.335 6.372 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.839 -0.893 4.773 1.00 0.00 H new ATOM 74 N LEU A 16 0.339 -1.474 4.384 1.00 0.00 N ATOM 75 CA LEU A 16 1.414 -1.057 3.431 1.00 0.00 C ATOM 76 C LEU A 16 2.777 -1.499 3.962 1.00 0.00 C ATOM 77 O LEU A 16 3.031 -1.471 5.149 1.00 0.00 O ATOM 78 CB LEU A 16 1.393 0.469 3.272 1.00 0.00 C ATOM 79 CG LEU A 16 2.625 0.942 2.447 1.00 0.00 C ATOM 80 CD1 LEU A 16 2.210 2.036 1.454 1.00 0.00 C ATOM 81 CD2 LEU A 16 3.707 1.504 3.382 1.00 0.00 C ATOM 0 H LEU A 16 0.223 -0.869 5.197 1.00 0.00 H new ATOM 0 HA LEU A 16 1.239 -1.526 2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.473 0.777 2.775 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.399 0.944 4.253 1.00 0.00 H new ATOM 0 HG LEU A 16 3.021 0.085 1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.081 2.358 0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.455 1.642 0.773 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.799 2.886 1.999 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.563 1.831 2.792 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.304 2.351 3.937 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.022 0.729 4.081 1.00 0.00 H new ATOM 93 N TYR A 17 3.652 -1.914 3.080 1.00 0.00 N ATOM 94 CA TYR A 17 5.011 -2.373 3.506 1.00 0.00 C ATOM 95 C TYR A 17 6.069 -1.761 2.599 1.00 0.00 C ATOM 96 O TYR A 17 5.771 -0.997 1.702 1.00 0.00 O ATOM 97 CB TYR A 17 5.090 -3.890 3.383 1.00 0.00 C ATOM 98 CG TYR A 17 3.969 -4.505 4.168 1.00 0.00 C ATOM 99 CD1 TYR A 17 2.723 -4.704 3.567 1.00 0.00 C ATOM 100 CD2 TYR A 17 4.179 -4.870 5.497 1.00 0.00 C ATOM 101 CE1 TYR A 17 1.678 -5.273 4.299 1.00 0.00 C ATOM 102 CE2 TYR A 17 3.135 -5.440 6.235 1.00 0.00 C ATOM 103 CZ TYR A 17 1.883 -5.642 5.636 1.00 0.00 C ATOM 104 OH TYR A 17 0.854 -6.204 6.362 1.00 0.00 O ATOM 0 H TYR A 17 3.482 -1.955 2.075 1.00 0.00 H new ATOM 0 HA TYR A 17 5.184 -2.066 4.537 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.023 -4.186 2.336 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.050 -4.248 3.755 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.568 -4.418 2.537 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.144 -4.713 5.956 1.00 0.00 H new ATOM 0 HE1 TYR A 17 0.715 -5.428 3.836 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.293 -5.724 7.265 1.00 0.00 H new ATOM 0 HH TYR A 17 1.164 -6.402 7.270 1.00 0.00 H new ATOM 114 N ILE A 18 7.307 -2.108 2.823 1.00 0.00 N ATOM 115 CA ILE A 18 8.412 -1.567 1.969 1.00 0.00 C ATOM 116 C ILE A 18 9.433 -2.669 1.684 1.00 0.00 C ATOM 117 O ILE A 18 9.644 -3.559 2.485 1.00 0.00 O ATOM 118 CB ILE A 18 9.090 -0.394 2.682 1.00 0.00 C ATOM 119 CG1 ILE A 18 10.015 0.328 1.689 1.00 0.00 C ATOM 120 CG2 ILE A 18 9.913 -0.905 3.870 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.565 1.621 2.306 1.00 0.00 C ATOM 0 H ILE A 18 7.605 -2.745 3.562 1.00 0.00 H new ATOM 0 HA ILE A 18 7.997 -1.216 1.024 1.00 0.00 H new ATOM 0 HB ILE A 18 8.329 0.295 3.050 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.840 -0.327 1.409 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.467 0.559 0.775 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.391 -0.063 4.370 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.257 -1.420 4.572 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.677 -1.596 3.513 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.218 2.118 1.588 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.737 2.282 2.563 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.131 1.382 3.206 1.00 0.00 H new ATOM 133 N ARG A 19 10.068 -2.616 0.544 1.00 0.00 N ATOM 134 CA ARG A 19 11.079 -3.659 0.192 1.00 0.00 C ATOM 135 C ARG A 19 12.464 -3.212 0.658 1.00 0.00 C ATOM 136 O ARG A 19 12.723 -2.038 0.834 1.00 0.00 O ATOM 137 CB ARG A 19 11.091 -3.865 -1.325 1.00 0.00 C ATOM 138 CG ARG A 19 9.663 -4.118 -1.814 1.00 0.00 C ATOM 139 CD ARG A 19 9.691 -4.662 -3.249 1.00 0.00 C ATOM 140 NE ARG A 19 10.857 -4.082 -3.976 1.00 0.00 N ATOM 141 CZ ARG A 19 11.224 -4.579 -5.125 1.00 0.00 C ATOM 142 NH1 ARG A 19 10.562 -5.573 -5.649 1.00 0.00 N ATOM 143 NH2 ARG A 19 12.254 -4.078 -5.752 1.00 0.00 N ATOM 0 H ARG A 19 9.931 -1.893 -0.162 1.00 0.00 H new ATOM 0 HA ARG A 19 10.819 -4.596 0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.506 -2.987 -1.819 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.731 -4.709 -1.584 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.165 -4.830 -1.156 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.088 -3.193 -1.778 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.761 -5.750 -3.236 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.764 -4.408 -3.764 1.00 0.00 H new ATOM 0 HE ARG A 19 11.368 -3.296 -3.574 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.756 -5.963 -5.160 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.850 -5.960 -6.547 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.770 -3.299 -5.343 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.542 -4.466 -6.650 1.00 0.00 H new ATOM 157 N ASN A 20 13.360 -4.139 0.861 1.00 0.00 N ATOM 158 CA ASN A 20 14.728 -3.767 1.317 1.00 0.00 C ATOM 159 C ASN A 20 15.353 -2.794 0.314 1.00 0.00 C ATOM 160 O ASN A 20 16.342 -2.148 0.596 1.00 0.00 O ATOM 161 CB ASN A 20 15.590 -5.026 1.416 1.00 0.00 C ATOM 162 CG ASN A 20 14.939 -6.015 2.387 1.00 0.00 C ATOM 163 OD1 ASN A 20 15.340 -7.159 2.468 1.00 0.00 O ATOM 164 ND2 ASN A 20 13.945 -5.618 3.133 1.00 0.00 N ATOM 0 H ASN A 20 13.203 -5.138 0.730 1.00 0.00 H new ATOM 0 HA ASN A 20 14.670 -3.290 2.295 1.00 0.00 H new ATOM 0 HB2 ASN A 20 15.699 -5.483 0.433 1.00 0.00 H new ATOM 0 HB3 ASN A 20 16.592 -4.768 1.760 1.00 0.00 H new ATOM 0 HD21 ASN A 20 13.505 -6.268 3.784 1.00 0.00 H new ATOM 0 HD22 ASN A 20 13.608 -4.658 3.065 1.00 0.00 H new ATOM 171 N ASN A 21 14.778 -2.677 -0.853 1.00 0.00 N ATOM 172 CA ASN A 21 15.331 -1.739 -1.871 1.00 0.00 C ATOM 173 C ASN A 21 14.697 -0.362 -1.664 1.00 0.00 C ATOM 174 O ASN A 21 15.021 0.592 -2.344 1.00 0.00 O ATOM 175 CB ASN A 21 14.994 -2.263 -3.274 1.00 0.00 C ATOM 176 CG ASN A 21 16.003 -3.337 -3.684 1.00 0.00 C ATOM 177 OD1 ASN A 21 16.997 -3.043 -4.319 1.00 0.00 O ATOM 178 ND2 ASN A 21 15.789 -4.579 -3.348 1.00 0.00 N ATOM 0 H ASN A 21 13.947 -3.192 -1.145 1.00 0.00 H new ATOM 0 HA ASN A 21 16.413 -1.663 -1.768 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.985 -2.676 -3.285 1.00 0.00 H new ATOM 0 HB3 ASN A 21 15.011 -1.443 -3.992 1.00 0.00 H new ATOM 0 HD21 ASN A 21 16.455 -5.302 -3.618 1.00 0.00 H new ATOM 0 HD22 ASN A 21 14.955 -4.827 -2.815 1.00 0.00 H new ATOM 185 N GLY A 22 13.801 -0.252 -0.721 1.00 0.00 N ATOM 186 CA GLY A 22 13.144 1.061 -0.450 1.00 0.00 C ATOM 187 C GLY A 22 11.922 1.232 -1.353 1.00 0.00 C ATOM 188 O GLY A 22 11.366 2.307 -1.460 1.00 0.00 O ATOM 0 H GLY A 22 13.494 -1.019 -0.123 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.844 1.117 0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.850 1.873 -0.623 1.00 0.00 H new ATOM 192 N TYR A 23 11.489 0.183 -1.998 1.00 0.00 N ATOM 193 CA TYR A 23 10.291 0.292 -2.884 1.00 0.00 C ATOM 194 C TYR A 23 9.037 0.079 -2.031 1.00 0.00 C ATOM 195 O TYR A 23 8.946 -0.865 -1.270 1.00 0.00 O ATOM 196 CB TYR A 23 10.374 -0.780 -3.994 1.00 0.00 C ATOM 197 CG TYR A 23 10.936 -0.181 -5.268 1.00 0.00 C ATOM 198 CD1 TYR A 23 10.125 0.625 -6.075 1.00 0.00 C ATOM 199 CD2 TYR A 23 12.263 -0.433 -5.640 1.00 0.00 C ATOM 200 CE1 TYR A 23 10.638 1.179 -7.254 1.00 0.00 C ATOM 201 CE2 TYR A 23 12.776 0.120 -6.818 1.00 0.00 C ATOM 202 CZ TYR A 23 11.963 0.927 -7.626 1.00 0.00 C ATOM 203 OH TYR A 23 12.469 1.472 -8.789 1.00 0.00 O ATOM 0 H TYR A 23 11.911 -0.744 -1.951 1.00 0.00 H new ATOM 0 HA TYR A 23 10.251 1.275 -3.353 1.00 0.00 H new ATOM 0 HB2 TYR A 23 11.004 -1.606 -3.664 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.383 -1.192 -4.185 1.00 0.00 H new ATOM 0 HD1 TYR A 23 9.102 0.820 -5.788 1.00 0.00 H new ATOM 0 HD2 TYR A 23 12.890 -1.054 -5.017 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.011 1.801 -7.876 1.00 0.00 H new ATOM 0 HE2 TYR A 23 13.799 -0.075 -7.105 1.00 0.00 H new ATOM 0 HH TYR A 23 13.404 1.199 -8.898 1.00 0.00 H new ATOM 213 N TYR A 24 8.074 0.951 -2.145 1.00 0.00 N ATOM 214 CA TYR A 24 6.831 0.802 -1.335 1.00 0.00 C ATOM 215 C TYR A 24 5.867 -0.156 -2.040 1.00 0.00 C ATOM 216 O TYR A 24 5.838 -0.237 -3.252 1.00 0.00 O ATOM 217 CB TYR A 24 6.166 2.169 -1.187 1.00 0.00 C ATOM 218 CG TYR A 24 6.967 3.016 -0.226 1.00 0.00 C ATOM 219 CD1 TYR A 24 7.038 2.654 1.125 1.00 0.00 C ATOM 220 CD2 TYR A 24 7.635 4.160 -0.681 1.00 0.00 C ATOM 221 CE1 TYR A 24 7.774 3.435 2.020 1.00 0.00 C ATOM 222 CE2 TYR A 24 8.372 4.942 0.217 1.00 0.00 C ATOM 223 CZ TYR A 24 8.441 4.580 1.567 1.00 0.00 C ATOM 224 OH TYR A 24 9.167 5.351 2.452 1.00 0.00 O ATOM 0 H TYR A 24 8.093 1.761 -2.764 1.00 0.00 H new ATOM 0 HA TYR A 24 7.082 0.402 -0.353 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.103 2.662 -2.157 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.146 2.052 -0.822 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.524 1.771 1.475 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.582 4.439 -1.723 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.828 3.155 3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.887 5.825 -0.132 1.00 0.00 H new ATOM 0 HH TYR A 24 9.754 5.956 1.953 1.00 0.00 H new ATOM 234 N CYS A 25 5.074 -0.881 -1.294 1.00 0.00 N ATOM 235 CA CYS A 25 4.109 -1.829 -1.930 1.00 0.00 C ATOM 236 C CYS A 25 2.896 -2.033 -1.013 1.00 0.00 C ATOM 237 O CYS A 25 3.028 -2.163 0.187 1.00 0.00 O ATOM 238 CB CYS A 25 4.797 -3.176 -2.165 1.00 0.00 C ATOM 239 SG CYS A 25 5.297 -3.884 -0.575 1.00 0.00 S ATOM 0 H CYS A 25 5.052 -0.858 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 25 3.776 -1.415 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.120 -3.857 -2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.668 -3.044 -2.807 1.00 0.00 H new ATOM 0 HG CYS A 25 4.568 -3.376 0.374 1.00 0.00 H new ATOM 245 N TYR A 26 1.713 -2.070 -1.577 1.00 0.00 N ATOM 246 CA TYR A 26 0.479 -2.277 -0.751 1.00 0.00 C ATOM 247 C TYR A 26 0.040 -3.737 -0.871 1.00 0.00 C ATOM 248 O TYR A 26 0.279 -4.376 -1.877 1.00 0.00 O ATOM 249 CB TYR A 26 -0.635 -1.366 -1.267 1.00 0.00 C ATOM 250 CG TYR A 26 -1.794 -1.401 -0.302 1.00 0.00 C ATOM 251 CD1 TYR A 26 -2.797 -2.366 -0.450 1.00 0.00 C ATOM 252 CD2 TYR A 26 -1.867 -0.469 0.740 1.00 0.00 C ATOM 253 CE1 TYR A 26 -3.873 -2.398 0.444 1.00 0.00 C ATOM 254 CE2 TYR A 26 -2.944 -0.502 1.633 1.00 0.00 C ATOM 255 CZ TYR A 26 -3.947 -1.466 1.485 1.00 0.00 C ATOM 256 OH TYR A 26 -5.008 -1.498 2.365 1.00 0.00 O ATOM 0 H TYR A 26 1.547 -1.965 -2.578 1.00 0.00 H new ATOM 0 HA TYR A 26 0.687 -2.039 0.292 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.266 -0.346 -1.374 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.959 -1.693 -2.255 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.740 -3.085 -1.254 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -1.093 0.275 0.855 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.647 -3.143 0.330 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -3.001 0.217 2.437 1.00 0.00 H new ATOM 0 HH TYR A 26 -5.078 -0.635 2.825 1.00 0.00 H new ATOM 266 N ARG A 27 -0.595 -4.280 0.147 1.00 0.00 N ATOM 267 CA ARG A 27 -1.042 -5.715 0.090 1.00 0.00 C ATOM 268 C ARG A 27 -2.567 -5.793 0.026 1.00 0.00 C ATOM 269 O ARG A 27 -3.257 -5.455 0.966 1.00 0.00 O ATOM 270 CB ARG A 27 -0.544 -6.455 1.338 1.00 0.00 C ATOM 271 CG ARG A 27 -0.859 -7.963 1.224 1.00 0.00 C ATOM 272 CD ARG A 27 0.148 -8.774 2.050 1.00 0.00 C ATOM 273 NE ARG A 27 1.416 -8.918 1.279 1.00 0.00 N ATOM 274 CZ ARG A 27 2.510 -9.296 1.883 1.00 0.00 C ATOM 275 NH1 ARG A 27 2.492 -9.554 3.162 1.00 0.00 N ATOM 276 NH2 ARG A 27 3.620 -9.418 1.207 1.00 0.00 N ATOM 0 H ARG A 27 -0.823 -3.792 1.013 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.627 -6.180 -0.804 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.530 -6.308 1.453 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.019 -6.043 2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.872 -8.159 1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.819 -8.273 0.180 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.341 -8.276 3.000 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.263 -9.756 2.283 1.00 0.00 H new ATOM 0 HE ARG A 27 1.429 -8.721 0.278 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.624 -9.460 3.689 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.346 -9.849 3.635 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.633 -9.218 0.207 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.475 -9.713 1.679 1.00 0.00 H new ATOM 290 N ASP A 28 -3.099 -6.248 -1.079 1.00 0.00 N ATOM 291 CA ASP A 28 -4.578 -6.362 -1.204 1.00 0.00 C ATOM 292 C ASP A 28 -5.060 -7.562 -0.365 1.00 0.00 C ATOM 293 O ASP A 28 -4.418 -8.594 -0.354 1.00 0.00 O ATOM 294 CB ASP A 28 -4.940 -6.597 -2.671 1.00 0.00 C ATOM 295 CG ASP A 28 -4.765 -5.297 -3.459 1.00 0.00 C ATOM 296 OD1 ASP A 28 -4.222 -4.358 -2.902 1.00 0.00 O ATOM 297 OD2 ASP A 28 -5.175 -5.264 -4.608 1.00 0.00 O ATOM 0 H ASP A 28 -2.571 -6.545 -1.899 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.053 -5.447 -0.850 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.306 -7.377 -3.092 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.970 -6.946 -2.750 1.00 0.00 H new ATOM 302 N PRO A 29 -6.172 -7.453 0.332 1.00 0.00 N ATOM 303 CA PRO A 29 -6.698 -8.575 1.165 1.00 0.00 C ATOM 304 C PRO A 29 -7.507 -9.601 0.354 1.00 0.00 C ATOM 305 O PRO A 29 -7.843 -10.660 0.847 1.00 0.00 O ATOM 306 CB PRO A 29 -7.606 -7.852 2.159 1.00 0.00 C ATOM 307 CG PRO A 29 -8.175 -6.721 1.367 1.00 0.00 C ATOM 308 CD PRO A 29 -7.052 -6.267 0.425 1.00 0.00 C ATOM 0 HA PRO A 29 -5.896 -9.157 1.619 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.389 -8.510 2.536 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.047 -7.493 3.023 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.053 -7.039 0.805 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.492 -5.907 2.019 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.441 -5.979 -0.552 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.520 -5.403 0.824 1.00 0.00 H new ATOM 316 N ARG A 30 -7.835 -9.301 -0.879 1.00 0.00 N ATOM 317 CA ARG A 30 -8.633 -10.273 -1.691 1.00 0.00 C ATOM 318 C ARG A 30 -7.693 -11.228 -2.424 1.00 0.00 C ATOM 319 O ARG A 30 -7.961 -12.408 -2.533 1.00 0.00 O ATOM 320 CB ARG A 30 -9.497 -9.517 -2.706 1.00 0.00 C ATOM 321 CG ARG A 30 -8.611 -8.781 -3.714 1.00 0.00 C ATOM 322 CD ARG A 30 -9.490 -7.887 -4.592 1.00 0.00 C ATOM 323 NE ARG A 30 -10.211 -6.908 -3.729 1.00 0.00 N ATOM 324 CZ ARG A 30 -10.830 -5.890 -4.265 1.00 0.00 C ATOM 325 NH1 ARG A 30 -10.840 -5.738 -5.561 1.00 0.00 N ATOM 326 NH2 ARG A 30 -11.445 -5.027 -3.503 1.00 0.00 N ATOM 0 H ARG A 30 -7.588 -8.434 -1.355 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.280 -10.846 -1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.151 -10.215 -3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.139 -8.805 -2.188 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.866 -8.180 -3.192 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.068 -9.497 -4.331 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.878 -7.362 -5.325 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.204 -8.493 -5.149 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.221 -7.033 -2.717 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.364 -6.415 -6.158 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.324 -4.943 -5.977 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.442 -5.148 -2.490 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.929 -4.232 -3.920 1.00 0.00 H new ATOM 340 N THR A 31 -6.586 -10.733 -2.917 1.00 0.00 N ATOM 341 CA THR A 31 -5.612 -11.612 -3.637 1.00 0.00 C ATOM 342 C THR A 31 -4.399 -11.836 -2.738 1.00 0.00 C ATOM 343 O THR A 31 -3.562 -12.675 -3.000 1.00 0.00 O ATOM 344 CB THR A 31 -5.171 -10.930 -4.934 1.00 0.00 C ATOM 345 OG1 THR A 31 -4.099 -11.663 -5.508 1.00 0.00 O ATOM 346 CG2 THR A 31 -4.715 -9.502 -4.635 1.00 0.00 C ATOM 0 H THR A 31 -6.313 -9.752 -2.852 1.00 0.00 H new ATOM 0 HA THR A 31 -6.078 -12.568 -3.877 1.00 0.00 H new ATOM 0 HB THR A 31 -6.007 -10.900 -5.632 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.710 -12.257 -4.832 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.402 -9.019 -5.560 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.539 -8.942 -4.194 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.878 -9.526 -3.937 1.00 0.00 H new ATOM 354 N GLY A 32 -4.307 -11.091 -1.669 1.00 0.00 N ATOM 355 CA GLY A 32 -3.159 -11.256 -0.736 1.00 0.00 C ATOM 356 C GLY A 32 -1.851 -10.899 -1.445 1.00 0.00 C ATOM 357 O GLY A 32 -0.801 -10.857 -0.836 1.00 0.00 O ATOM 0 H GLY A 32 -4.981 -10.373 -1.402 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.295 -10.617 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.118 -12.284 -0.376 1.00 0.00 H new ATOM 361 N LYS A 33 -1.896 -10.645 -2.725 1.00 0.00 N ATOM 362 CA LYS A 33 -0.643 -10.298 -3.453 1.00 0.00 C ATOM 363 C LYS A 33 -0.243 -8.854 -3.116 1.00 0.00 C ATOM 364 O LYS A 33 -0.913 -8.174 -2.364 1.00 0.00 O ATOM 365 CB LYS A 33 -0.876 -10.462 -4.978 1.00 0.00 C ATOM 366 CG LYS A 33 0.148 -11.433 -5.585 1.00 0.00 C ATOM 367 CD LYS A 33 1.534 -10.781 -5.597 1.00 0.00 C ATOM 368 CE LYS A 33 2.503 -11.658 -6.390 1.00 0.00 C ATOM 369 NZ LYS A 33 2.331 -13.080 -5.977 1.00 0.00 N ATOM 0 H LYS A 33 -2.742 -10.663 -3.295 1.00 0.00 H new ATOM 0 HA LYS A 33 0.165 -10.963 -3.149 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.886 -10.831 -5.159 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.799 -9.492 -5.469 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.175 -12.357 -5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.147 -11.701 -6.599 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.477 -9.788 -6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.896 -10.651 -4.577 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.316 -11.552 -7.459 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.530 -11.338 -6.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.186 -13.619 -6.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.176 -13.127 -4.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.511 -13.488 -6.470 1.00 0.00 H new ATOM 383 N GLU A 34 0.849 -8.388 -3.673 1.00 0.00 N ATOM 384 CA GLU A 34 1.317 -6.991 -3.398 1.00 0.00 C ATOM 385 C GLU A 34 1.091 -6.111 -4.631 1.00 0.00 C ATOM 386 O GLU A 34 0.716 -6.587 -5.686 1.00 0.00 O ATOM 387 CB GLU A 34 2.812 -7.018 -3.065 1.00 0.00 C ATOM 388 CG GLU A 34 3.069 -8.036 -1.950 1.00 0.00 C ATOM 389 CD GLU A 34 4.574 -8.152 -1.701 1.00 0.00 C ATOM 390 OE1 GLU A 34 5.309 -7.338 -2.235 1.00 0.00 O ATOM 391 OE2 GLU A 34 4.966 -9.054 -0.978 1.00 0.00 O ATOM 0 H GLU A 34 1.441 -8.919 -4.311 1.00 0.00 H new ATOM 0 HA GLU A 34 0.755 -6.582 -2.558 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.388 -7.281 -3.952 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.144 -6.028 -2.752 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.561 -7.726 -1.036 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.660 -9.007 -2.228 1.00 0.00 H new ATOM 398 N PHE A 35 1.320 -4.827 -4.502 1.00 0.00 N ATOM 399 CA PHE A 35 1.129 -3.893 -5.656 1.00 0.00 C ATOM 400 C PHE A 35 2.309 -2.919 -5.700 1.00 0.00 C ATOM 401 O PHE A 35 2.515 -2.136 -4.794 1.00 0.00 O ATOM 402 CB PHE A 35 -0.185 -3.109 -5.468 1.00 0.00 C ATOM 403 CG PHE A 35 -1.332 -3.855 -6.112 1.00 0.00 C ATOM 404 CD1 PHE A 35 -1.840 -5.013 -5.510 1.00 0.00 C ATOM 405 CD2 PHE A 35 -1.884 -3.389 -7.311 1.00 0.00 C ATOM 406 CE1 PHE A 35 -2.898 -5.704 -6.109 1.00 0.00 C ATOM 407 CE2 PHE A 35 -2.943 -4.080 -7.910 1.00 0.00 C ATOM 408 CZ PHE A 35 -3.450 -5.238 -7.308 1.00 0.00 C ATOM 0 H PHE A 35 1.634 -4.382 -3.639 1.00 0.00 H new ATOM 0 HA PHE A 35 1.079 -4.455 -6.589 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.384 -2.967 -4.406 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.092 -2.117 -5.910 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.415 -5.372 -4.584 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.492 -2.495 -7.774 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.289 -6.598 -5.646 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -3.369 -3.721 -8.835 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.268 -5.772 -7.769 1.00 0.00 H new ATOM 418 N GLY A 36 3.083 -2.962 -6.748 1.00 0.00 N ATOM 419 CA GLY A 36 4.248 -2.041 -6.850 1.00 0.00 C ATOM 420 C GLY A 36 3.756 -0.610 -7.057 1.00 0.00 C ATOM 421 O GLY A 36 2.996 -0.327 -7.963 1.00 0.00 O ATOM 0 H GLY A 36 2.959 -3.595 -7.538 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.852 -2.101 -5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.888 -2.339 -7.680 1.00 0.00 H new ATOM 425 N LEU A 37 4.189 0.298 -6.218 1.00 0.00 N ATOM 426 CA LEU A 37 3.767 1.727 -6.340 1.00 0.00 C ATOM 427 C LEU A 37 4.964 2.569 -6.788 1.00 0.00 C ATOM 428 O LEU A 37 4.938 3.213 -7.817 1.00 0.00 O ATOM 429 CB LEU A 37 3.297 2.228 -4.973 1.00 0.00 C ATOM 430 CG LEU A 37 2.324 1.223 -4.351 1.00 0.00 C ATOM 431 CD1 LEU A 37 1.834 1.759 -3.004 1.00 0.00 C ATOM 432 CD2 LEU A 37 1.127 1.013 -5.287 1.00 0.00 C ATOM 0 H LEU A 37 4.825 0.107 -5.444 1.00 0.00 H new ATOM 0 HA LEU A 37 2.960 1.810 -7.068 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.154 2.371 -4.315 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.811 3.198 -5.080 1.00 0.00 H new ATOM 0 HG LEU A 37 2.833 0.271 -4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.141 1.045 -2.559 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.685 1.902 -2.338 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.327 2.712 -3.154 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.437 0.297 -4.840 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.615 1.963 -5.441 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.477 0.630 -6.245 1.00 0.00 H new ATOM 444 N GLY A 38 6.010 2.568 -6.009 1.00 0.00 N ATOM 445 CA GLY A 38 7.218 3.366 -6.364 1.00 0.00 C ATOM 446 C GLY A 38 8.032 3.638 -5.097 1.00 0.00 C ATOM 447 O GLY A 38 7.707 3.162 -4.027 1.00 0.00 O ATOM 0 H GLY A 38 6.081 2.045 -5.136 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.824 2.826 -7.091 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.923 4.306 -6.830 1.00 0.00 H new ATOM 451 N ARG A 39 9.091 4.396 -5.206 1.00 0.00 N ATOM 452 CA ARG A 39 9.932 4.695 -4.009 1.00 0.00 C ATOM 453 C ARG A 39 9.463 6.004 -3.370 1.00 0.00 C ATOM 454 O ARG A 39 10.091 6.532 -2.473 1.00 0.00 O ATOM 455 CB ARG A 39 11.388 4.852 -4.448 1.00 0.00 C ATOM 456 CG ARG A 39 11.795 3.675 -5.340 1.00 0.00 C ATOM 457 CD ARG A 39 13.180 3.942 -5.926 1.00 0.00 C ATOM 458 NE ARG A 39 14.195 3.899 -4.837 1.00 0.00 N ATOM 459 CZ ARG A 39 15.464 3.808 -5.127 1.00 0.00 C ATOM 460 NH1 ARG A 39 15.850 3.770 -6.375 1.00 0.00 N ATOM 461 NH2 ARG A 39 16.349 3.761 -4.168 1.00 0.00 N ATOM 0 H ARG A 39 9.411 4.823 -6.075 1.00 0.00 H new ATOM 0 HA ARG A 39 9.843 3.882 -3.289 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.514 5.790 -4.989 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.037 4.898 -3.574 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.804 2.751 -4.761 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.068 3.542 -6.141 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.415 3.197 -6.687 1.00 0.00 H new ATOM 0 HD3 ARG A 39 13.198 4.915 -6.417 1.00 0.00 H new ATOM 0 HE ARG A 39 13.898 3.941 -3.862 1.00 0.00 H new ATOM 0 HH11 ARG A 39 15.159 3.812 -7.124 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.842 3.699 -6.600 1.00 0.00 H new ATOM 0 HH21 ARG A 39 16.048 3.795 -3.194 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.341 3.690 -4.393 1.00 0.00 H new ATOM 475 N ASP A 40 8.368 6.538 -3.838 1.00 0.00 N ATOM 476 CA ASP A 40 7.850 7.824 -3.278 1.00 0.00 C ATOM 477 C ASP A 40 6.786 7.545 -2.215 1.00 0.00 C ATOM 478 O ASP A 40 5.649 7.253 -2.525 1.00 0.00 O ATOM 479 CB ASP A 40 7.214 8.639 -4.407 1.00 0.00 C ATOM 480 CG ASP A 40 8.304 9.120 -5.366 1.00 0.00 C ATOM 481 OD1 ASP A 40 9.464 9.042 -4.999 1.00 0.00 O ATOM 482 OD2 ASP A 40 7.958 9.560 -6.451 1.00 0.00 O ATOM 0 H ASP A 40 7.805 6.138 -4.589 1.00 0.00 H new ATOM 0 HA ASP A 40 8.676 8.375 -2.828 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.486 8.031 -4.943 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.675 9.492 -3.995 1.00 0.00 H new ATOM 487 N ARG A 41 7.140 7.647 -0.961 1.00 0.00 N ATOM 488 CA ARG A 41 6.136 7.401 0.110 1.00 0.00 C ATOM 489 C ARG A 41 4.973 8.384 -0.069 1.00 0.00 C ATOM 490 O ARG A 41 3.930 8.243 0.529 1.00 0.00 O ATOM 491 CB ARG A 41 6.790 7.584 1.494 1.00 0.00 C ATOM 492 CG ARG A 41 6.928 9.072 1.849 1.00 0.00 C ATOM 493 CD ARG A 41 7.772 9.207 3.114 1.00 0.00 C ATOM 494 NE ARG A 41 9.180 8.831 2.810 1.00 0.00 N ATOM 495 CZ ARG A 41 10.132 9.121 3.652 1.00 0.00 C ATOM 496 NH1 ARG A 41 9.851 9.741 4.766 1.00 0.00 N ATOM 497 NH2 ARG A 41 11.365 8.792 3.383 1.00 0.00 N ATOM 0 H ARG A 41 8.076 7.889 -0.635 1.00 0.00 H new ATOM 0 HA ARG A 41 5.760 6.380 0.042 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.190 7.080 2.252 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.773 7.113 1.500 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.395 9.613 1.026 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.944 9.514 2.004 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.729 10.231 3.486 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.374 8.566 3.900 1.00 0.00 H new ATOM 0 HE ARG A 41 9.400 8.345 1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.887 9.998 4.977 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.596 9.968 5.425 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.585 8.307 2.513 1.00 0.00 H new ATOM 0 HH22 ARG A 41 12.109 9.019 4.043 1.00 0.00 H new ATOM 511 N ARG A 42 5.157 9.379 -0.890 1.00 0.00 N ATOM 512 CA ARG A 42 4.079 10.381 -1.119 1.00 0.00 C ATOM 513 C ARG A 42 3.011 9.764 -2.017 1.00 0.00 C ATOM 514 O ARG A 42 1.848 9.703 -1.673 1.00 0.00 O ATOM 515 CB ARG A 42 4.662 11.648 -1.788 1.00 0.00 C ATOM 516 CG ARG A 42 6.100 11.912 -1.312 1.00 0.00 C ATOM 517 CD ARG A 42 6.124 12.175 0.196 1.00 0.00 C ATOM 518 NE ARG A 42 7.538 12.248 0.658 1.00 0.00 N ATOM 519 CZ ARG A 42 7.819 12.761 1.824 1.00 0.00 C ATOM 520 NH1 ARG A 42 6.861 13.224 2.581 1.00 0.00 N ATOM 521 NH2 ARG A 42 9.058 12.813 2.232 1.00 0.00 N ATOM 0 H ARG A 42 6.015 9.543 -1.417 1.00 0.00 H new ATOM 0 HA ARG A 42 3.638 10.665 -0.164 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.650 11.529 -2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.034 12.508 -1.555 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.731 11.055 -1.548 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.514 12.769 -1.844 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.606 13.107 0.423 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.597 11.381 0.724 1.00 0.00 H new ATOM 0 HE ARG A 42 8.287 11.896 0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.893 13.184 2.261 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.080 13.625 3.493 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.806 12.453 1.639 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.278 13.214 3.144 1.00 0.00 H new ATOM 535 N ILE A 43 3.403 9.313 -3.172 1.00 0.00 N ATOM 536 CA ILE A 43 2.420 8.706 -4.101 1.00 0.00 C ATOM 537 C ILE A 43 2.010 7.325 -3.584 1.00 0.00 C ATOM 538 O ILE A 43 0.883 6.907 -3.732 1.00 0.00 O ATOM 539 CB ILE A 43 3.048 8.586 -5.493 1.00 0.00 C ATOM 540 CG1 ILE A 43 3.241 9.989 -6.077 1.00 0.00 C ATOM 541 CG2 ILE A 43 2.126 7.777 -6.409 1.00 0.00 C ATOM 542 CD1 ILE A 43 4.155 9.917 -7.301 1.00 0.00 C ATOM 0 H ILE A 43 4.364 9.339 -3.512 1.00 0.00 H new ATOM 0 HA ILE A 43 1.532 9.336 -4.162 1.00 0.00 H new ATOM 0 HB ILE A 43 4.010 8.080 -5.416 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.276 10.413 -6.356 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.674 10.650 -5.326 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.577 7.694 -7.398 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.982 6.780 -5.992 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.162 8.279 -6.491 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.290 10.917 -7.714 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.124 9.511 -7.009 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.704 9.271 -8.054 1.00 0.00 H new ATOM 554 N ALA A 44 2.915 6.614 -2.976 1.00 0.00 N ATOM 555 CA ALA A 44 2.570 5.263 -2.448 1.00 0.00 C ATOM 556 C ALA A 44 1.541 5.404 -1.316 1.00 0.00 C ATOM 557 O ALA A 44 0.463 4.845 -1.374 1.00 0.00 O ATOM 558 CB ALA A 44 3.853 4.592 -1.929 1.00 0.00 C ATOM 0 H ALA A 44 3.879 6.908 -2.821 1.00 0.00 H new ATOM 0 HA ALA A 44 2.137 4.648 -3.237 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.614 3.602 -1.540 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.570 4.498 -2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.286 5.200 -1.134 1.00 0.00 H new ATOM 564 N ILE A 45 1.864 6.141 -0.290 1.00 0.00 N ATOM 565 CA ILE A 45 0.902 6.309 0.837 1.00 0.00 C ATOM 566 C ILE A 45 -0.433 6.816 0.288 1.00 0.00 C ATOM 567 O ILE A 45 -1.489 6.440 0.755 1.00 0.00 O ATOM 568 CB ILE A 45 1.461 7.318 1.846 1.00 0.00 C ATOM 569 CG1 ILE A 45 2.687 6.716 2.539 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.392 7.645 2.892 1.00 0.00 C ATOM 571 CD1 ILE A 45 3.398 7.789 3.370 1.00 0.00 C ATOM 0 H ILE A 45 2.751 6.634 -0.182 1.00 0.00 H new ATOM 0 HA ILE A 45 0.752 5.351 1.335 1.00 0.00 H new ATOM 0 HB ILE A 45 1.747 8.232 1.325 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.383 5.889 3.181 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.371 6.307 1.795 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.792 8.363 3.609 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.481 8.072 2.399 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.103 6.733 3.415 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.269 7.353 3.859 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.718 8.602 2.718 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.714 8.177 4.125 1.00 0.00 H new ATOM 583 N THR A 46 -0.397 7.666 -0.700 1.00 0.00 N ATOM 584 CA THR A 46 -1.670 8.188 -1.271 1.00 0.00 C ATOM 585 C THR A 46 -2.562 7.004 -1.663 1.00 0.00 C ATOM 586 O THR A 46 -3.687 6.888 -1.224 1.00 0.00 O ATOM 587 CB THR A 46 -1.352 9.058 -2.504 1.00 0.00 C ATOM 588 OG1 THR A 46 -1.027 10.374 -2.077 1.00 0.00 O ATOM 589 CG2 THR A 46 -2.555 9.120 -3.455 1.00 0.00 C ATOM 0 H THR A 46 0.455 8.021 -1.135 1.00 0.00 H new ATOM 0 HA THR A 46 -2.194 8.799 -0.536 1.00 0.00 H new ATOM 0 HB THR A 46 -0.510 8.613 -3.035 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.074 10.419 -1.851 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.306 9.739 -4.317 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.805 8.114 -3.791 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.409 9.551 -2.933 1.00 0.00 H new ATOM 597 N GLU A 47 -2.063 6.141 -2.498 1.00 0.00 N ATOM 598 CA GLU A 47 -2.867 4.970 -2.951 1.00 0.00 C ATOM 599 C GLU A 47 -3.216 4.084 -1.760 1.00 0.00 C ATOM 600 O GLU A 47 -4.326 3.610 -1.628 1.00 0.00 O ATOM 601 CB GLU A 47 -2.044 4.163 -3.951 1.00 0.00 C ATOM 602 CG GLU A 47 -1.551 5.082 -5.060 1.00 0.00 C ATOM 603 CD GLU A 47 -2.747 5.595 -5.867 1.00 0.00 C ATOM 604 OE1 GLU A 47 -3.539 4.773 -6.301 1.00 0.00 O ATOM 605 OE2 GLU A 47 -2.851 6.798 -6.036 1.00 0.00 O ATOM 0 H GLU A 47 -1.124 6.195 -2.891 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.788 5.322 -3.416 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.197 3.695 -3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.649 3.359 -4.372 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.000 5.920 -4.634 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.862 4.545 -5.712 1.00 0.00 H new ATOM 612 N ALA A 48 -2.276 3.855 -0.895 1.00 0.00 N ATOM 613 CA ALA A 48 -2.556 2.996 0.290 1.00 0.00 C ATOM 614 C ALA A 48 -3.787 3.538 1.024 1.00 0.00 C ATOM 615 O ALA A 48 -4.648 2.793 1.447 1.00 0.00 O ATOM 616 CB ALA A 48 -1.352 3.019 1.233 1.00 0.00 C ATOM 0 H ALA A 48 -1.326 4.223 -0.953 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.742 1.972 -0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.557 2.391 2.100 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.473 2.641 0.710 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.167 4.042 1.562 1.00 0.00 H new ATOM 622 N ILE A 49 -3.874 4.832 1.176 1.00 0.00 N ATOM 623 CA ILE A 49 -5.046 5.428 1.883 1.00 0.00 C ATOM 624 C ILE A 49 -6.341 5.050 1.157 1.00 0.00 C ATOM 625 O ILE A 49 -7.295 4.610 1.764 1.00 0.00 O ATOM 626 CB ILE A 49 -4.890 6.953 1.930 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.768 7.307 2.910 1.00 0.00 C ATOM 628 CG2 ILE A 49 -6.198 7.602 2.400 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.343 8.761 2.700 1.00 0.00 C ATOM 0 H ILE A 49 -3.183 5.504 0.841 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.092 5.041 2.901 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.649 7.323 0.934 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.108 7.161 3.935 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.917 6.643 2.759 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.077 8.685 2.430 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.000 7.346 1.708 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.448 7.237 3.396 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.544 9.011 3.398 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.986 8.892 1.678 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.195 9.418 2.873 1.00 0.00 H new ATOM 641 N GLN A 50 -6.385 5.213 -0.135 1.00 0.00 N ATOM 642 CA GLN A 50 -7.626 4.851 -0.876 1.00 0.00 C ATOM 643 C GLN A 50 -7.880 3.360 -0.682 1.00 0.00 C ATOM 644 O GLN A 50 -8.999 2.923 -0.498 1.00 0.00 O ATOM 645 CB GLN A 50 -7.451 5.156 -2.367 1.00 0.00 C ATOM 646 CG GLN A 50 -6.782 6.519 -2.531 1.00 0.00 C ATOM 647 CD GLN A 50 -6.782 6.916 -4.009 1.00 0.00 C ATOM 648 OE1 GLN A 50 -7.309 7.949 -4.372 1.00 0.00 O ATOM 649 NE2 GLN A 50 -6.206 6.135 -4.881 1.00 0.00 N ATOM 0 H GLN A 50 -5.623 5.578 -0.707 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.469 5.430 -0.499 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.846 4.382 -2.839 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.420 5.152 -2.866 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -7.311 7.268 -1.943 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.760 6.482 -2.154 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.764 5.268 -4.576 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.198 6.391 -5.868 1.00 0.00 H new ATOM 658 N ALA A 51 -6.839 2.578 -0.706 1.00 0.00 N ATOM 659 CA ALA A 51 -7.000 1.113 -0.506 1.00 0.00 C ATOM 660 C ALA A 51 -7.485 0.862 0.923 1.00 0.00 C ATOM 661 O ALA A 51 -8.228 -0.063 1.185 1.00 0.00 O ATOM 662 CB ALA A 51 -5.653 0.419 -0.720 1.00 0.00 C ATOM 0 H ALA A 51 -5.880 2.892 -0.856 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.724 0.717 -1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.770 -0.655 -0.574 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.302 0.611 -1.734 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -4.927 0.806 -0.005 1.00 0.00 H new ATOM 668 N ASN A 52 -7.066 1.682 1.849 1.00 0.00 N ATOM 669 CA ASN A 52 -7.497 1.494 3.261 1.00 0.00 C ATOM 670 C ASN A 52 -8.996 1.783 3.386 1.00 0.00 C ATOM 671 O ASN A 52 -9.690 1.175 4.178 1.00 0.00 O ATOM 672 CB ASN A 52 -6.710 2.455 4.157 1.00 0.00 C ATOM 673 CG ASN A 52 -5.317 1.879 4.435 1.00 0.00 C ATOM 674 OD1 ASN A 52 -4.895 0.940 3.790 1.00 0.00 O ATOM 675 ND2 ASN A 52 -4.583 2.406 5.377 1.00 0.00 N ATOM 0 H ASN A 52 -6.444 2.474 1.687 1.00 0.00 H new ATOM 0 HA ASN A 52 -7.306 0.466 3.569 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -6.622 3.428 3.674 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -7.243 2.612 5.095 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -3.655 2.029 5.571 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.937 3.194 5.919 1.00 0.00 H new ATOM 682 N ILE A 53 -9.500 2.704 2.617 1.00 0.00 N ATOM 683 CA ILE A 53 -10.954 3.025 2.703 1.00 0.00 C ATOM 684 C ILE A 53 -11.757 1.821 2.198 1.00 0.00 C ATOM 685 O ILE A 53 -12.847 1.553 2.660 1.00 0.00 O ATOM 686 CB ILE A 53 -11.257 4.264 1.845 1.00 0.00 C ATOM 687 CG1 ILE A 53 -10.716 5.510 2.553 1.00 0.00 C ATOM 688 CG2 ILE A 53 -12.770 4.412 1.647 1.00 0.00 C ATOM 689 CD1 ILE A 53 -10.752 6.702 1.594 1.00 0.00 C ATOM 0 H ILE A 53 -8.973 3.248 1.934 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.231 3.238 3.735 1.00 0.00 H new ATOM 0 HB ILE A 53 -10.780 4.150 0.871 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -11.313 5.725 3.439 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -9.695 5.334 2.892 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -12.973 5.293 1.038 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -13.160 3.526 1.145 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -13.255 4.522 2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -10.367 7.587 2.100 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -10.136 6.486 0.721 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -11.779 6.883 1.277 1.00 0.00 H new