USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 10 ASN : amide:sc= 0.0199 X(o=0.077,f=0.043) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0.0575 USER MOD Set 2.1: A 15 SER OG : rot -63:sc= 1.01 USER MOD Set 2.2: A 20 THR OG1 : rot 180:sc= -0.0592 USER MOD Single : A 5 GLN : amide:sc= -0.331 K(o=-0.33,f=-1.4) USER MOD Single : A 7 GLN : amide:sc= -1.85 K(o=-1.8,f=-2.7!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0596 USER MOD Single : A 31 SER OG : rot 180:sc= -2.37! USER MOD Single : A 36 SER OG : rot 180:sc=-0.00195 USER MOD Single : A 37 THR OG1 : rot -43:sc= 0.0286 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 11.963 -6.363 -1.493 1.00 0.00 N ATOM 36 CA ARG A 3 11.056 -6.654 -0.348 1.00 0.00 C ATOM 37 C ARG A 3 9.621 -6.275 -0.718 1.00 0.00 C ATOM 38 O ARG A 3 9.385 -5.523 -1.643 1.00 0.00 O ATOM 39 CB ARG A 3 11.500 -5.842 0.869 1.00 0.00 C ATOM 40 CG ARG A 3 11.834 -6.789 2.024 1.00 0.00 C ATOM 41 CD ARG A 3 13.185 -7.458 1.760 1.00 0.00 C ATOM 42 NE ARG A 3 13.242 -8.762 2.479 1.00 0.00 N ATOM 43 CZ ARG A 3 14.375 -9.399 2.586 1.00 0.00 C ATOM 44 NH1 ARG A 3 15.195 -9.113 3.562 1.00 0.00 N ATOM 45 NH2 ARG A 3 14.690 -10.324 1.721 1.00 0.00 N ATOM 0 HA ARG A 3 11.098 -7.718 -0.114 1.00 0.00 H new ATOM 0 HB2 ARG A 3 12.372 -5.238 0.617 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.710 -5.153 1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.867 -6.237 2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.055 -7.545 2.126 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.323 -7.614 0.690 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.995 -6.810 2.095 1.00 0.00 H new ATOM 0 HE ARG A 3 12.395 -9.156 2.888 1.00 0.00 H new ATOM 0 HH11 ARG A 3 14.949 -8.392 4.240 1.00 0.00 H new ATOM 0 HH12 ARG A 3 16.081 -9.611 3.646 1.00 0.00 H new ATOM 0 HH21 ARG A 3 14.050 -10.550 0.960 1.00 0.00 H new ATOM 0 HH22 ARG A 3 15.577 -10.821 1.806 1.00 0.00 H new ATOM 59 N CYS A 4 8.660 -6.789 0.001 1.00 0.00 N ATOM 60 CA CYS A 4 7.240 -6.463 -0.303 1.00 0.00 C ATOM 61 C CYS A 4 6.524 -6.068 0.993 1.00 0.00 C ATOM 62 O CYS A 4 7.128 -5.567 1.918 1.00 0.00 O ATOM 63 CB CYS A 4 6.553 -7.685 -0.916 1.00 0.00 C ATOM 64 SG CYS A 4 5.457 -7.155 -2.254 1.00 0.00 S ATOM 0 H CYS A 4 8.799 -7.423 0.788 1.00 0.00 H new ATOM 0 HA CYS A 4 7.199 -5.635 -1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.300 -8.381 -1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.983 -8.215 -0.153 1.00 0.00 H new ATOM 69 N GLN A 5 5.240 -6.292 1.064 1.00 0.00 N ATOM 70 CA GLN A 5 4.491 -5.927 2.301 1.00 0.00 C ATOM 71 C GLN A 5 3.481 -7.029 2.630 1.00 0.00 C ATOM 72 O GLN A 5 3.097 -7.808 1.781 1.00 0.00 O ATOM 73 CB GLN A 5 3.753 -4.606 2.080 1.00 0.00 C ATOM 74 CG GLN A 5 4.346 -3.532 2.995 1.00 0.00 C ATOM 75 CD GLN A 5 3.348 -2.385 3.153 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.176 -2.612 3.388 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.762 -1.154 3.035 1.00 0.00 N ATOM 0 H GLN A 5 4.679 -6.710 0.322 1.00 0.00 H new ATOM 0 HA GLN A 5 5.190 -5.817 3.130 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.839 -4.299 1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.691 -4.731 2.289 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.581 -3.960 3.970 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.281 -3.159 2.577 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.744 -0.963 2.838 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.103 -0.382 3.140 1.00 0.00 H new ATOM 86 N LEU A 6 3.050 -7.101 3.859 1.00 0.00 N ATOM 87 CA LEU A 6 2.066 -8.151 4.246 1.00 0.00 C ATOM 88 C LEU A 6 0.649 -7.671 3.923 1.00 0.00 C ATOM 89 O LEU A 6 0.285 -6.547 4.208 1.00 0.00 O ATOM 90 CB LEU A 6 2.178 -8.426 5.747 1.00 0.00 C ATOM 91 CG LEU A 6 2.542 -9.894 5.971 1.00 0.00 C ATOM 92 CD1 LEU A 6 3.959 -9.986 6.537 1.00 0.00 C ATOM 93 CD2 LEU A 6 1.556 -10.516 6.962 1.00 0.00 C ATOM 0 H LEU A 6 3.337 -6.477 4.613 1.00 0.00 H new ATOM 0 HA LEU A 6 2.276 -9.065 3.690 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.936 -7.781 6.190 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.234 -8.195 6.241 1.00 0.00 H new ATOM 0 HG LEU A 6 2.494 -10.431 5.023 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.220 -11.032 6.697 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.662 -9.541 5.833 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.007 -9.451 7.485 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.814 -11.563 7.123 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.606 -9.980 7.910 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.545 -10.449 6.560 1.00 0.00 H new ATOM 105 N GLN A 7 -0.151 -8.514 3.333 1.00 0.00 N ATOM 106 CA GLN A 7 -1.544 -8.106 2.995 1.00 0.00 C ATOM 107 C GLN A 7 -2.243 -7.603 4.259 1.00 0.00 C ATOM 108 O GLN A 7 -1.925 -8.009 5.359 1.00 0.00 O ATOM 109 CB GLN A 7 -2.309 -9.306 2.433 1.00 0.00 C ATOM 110 CG GLN A 7 -3.762 -8.909 2.170 1.00 0.00 C ATOM 111 CD GLN A 7 -4.528 -10.110 1.616 1.00 0.00 C ATOM 112 OE1 GLN A 7 -3.948 -11.144 1.345 1.00 0.00 O ATOM 113 NE2 GLN A 7 -5.816 -10.020 1.437 1.00 0.00 N ATOM 0 H GLN A 7 0.099 -9.467 3.070 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.520 -7.312 2.248 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.842 -9.648 1.510 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.270 -10.137 3.137 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.228 -8.562 3.092 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.801 -8.081 1.462 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.303 -9.153 1.664 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.337 -10.817 1.070 1.00 0.00 H new ATOM 122 N GLY A 8 -3.195 -6.723 4.112 1.00 0.00 N ATOM 123 CA GLY A 8 -3.913 -6.196 5.306 1.00 0.00 C ATOM 124 C GLY A 8 -3.065 -5.114 5.977 1.00 0.00 C ATOM 125 O GLY A 8 -3.237 -4.808 7.138 1.00 0.00 O ATOM 0 H GLY A 8 -3.506 -6.346 3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.878 -5.785 5.011 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.113 -7.004 6.009 1.00 0.00 H new ATOM 129 N PHE A 9 -2.150 -4.530 5.250 1.00 0.00 N ATOM 130 CA PHE A 9 -1.293 -3.467 5.847 1.00 0.00 C ATOM 131 C PHE A 9 -1.728 -2.101 5.311 1.00 0.00 C ATOM 132 O PHE A 9 -2.770 -1.967 4.700 1.00 0.00 O ATOM 133 CB PHE A 9 0.168 -3.718 5.468 1.00 0.00 C ATOM 134 CG PHE A 9 0.870 -4.425 6.604 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.585 -5.768 6.874 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.806 -3.737 7.386 1.00 0.00 C ATOM 137 CE1 PHE A 9 1.233 -6.423 7.927 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.457 -4.391 8.439 1.00 0.00 C ATOM 139 CZ PHE A 9 2.170 -5.734 8.709 1.00 0.00 C ATOM 0 H PHE A 9 -1.960 -4.743 4.271 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.397 -3.483 6.932 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.221 -4.322 4.562 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.666 -2.773 5.251 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.135 -6.299 6.269 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.026 -2.701 7.177 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.011 -7.459 8.137 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.179 -3.860 9.042 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.671 -6.240 9.521 1.00 0.00 H new ATOM 149 N ASN A 10 -0.938 -1.086 5.536 1.00 0.00 N ATOM 150 CA ASN A 10 -1.305 0.270 5.038 1.00 0.00 C ATOM 151 C ASN A 10 -0.572 0.540 3.722 1.00 0.00 C ATOM 152 O ASN A 10 0.413 -0.100 3.409 1.00 0.00 O ATOM 153 CB ASN A 10 -0.900 1.327 6.070 1.00 0.00 C ATOM 154 CG ASN A 10 -0.930 0.721 7.476 1.00 0.00 C ATOM 155 OD1 ASN A 10 0.085 0.654 8.142 1.00 0.00 O ATOM 156 ND2 ASN A 10 -2.056 0.273 7.956 1.00 0.00 N ATOM 0 H ASN A 10 -0.055 -1.138 6.043 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.382 0.317 4.877 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.099 1.701 5.847 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.579 2.178 6.017 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.086 -0.134 8.891 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.907 0.329 7.397 1.00 0.00 H new ATOM 163 N CYS A 11 -1.042 1.480 2.949 1.00 0.00 N ATOM 164 CA CYS A 11 -0.364 1.781 1.655 1.00 0.00 C ATOM 165 C CYS A 11 -0.034 3.274 1.591 1.00 0.00 C ATOM 166 O CYS A 11 -0.433 4.046 2.440 1.00 0.00 O ATOM 167 CB CYS A 11 -1.285 1.412 0.494 1.00 0.00 C ATOM 168 SG CYS A 11 -0.284 0.995 -0.956 1.00 0.00 S ATOM 0 H CYS A 11 -1.862 2.051 3.155 1.00 0.00 H new ATOM 0 HA CYS A 11 0.555 1.200 1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.916 0.567 0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.950 2.244 0.264 1.00 0.00 H new ATOM 173 N VAL A 12 0.698 3.686 0.593 1.00 0.00 N ATOM 174 CA VAL A 12 1.054 5.129 0.478 1.00 0.00 C ATOM 175 C VAL A 12 0.338 5.740 -0.727 1.00 0.00 C ATOM 176 O VAL A 12 0.880 5.812 -1.812 1.00 0.00 O ATOM 177 CB VAL A 12 2.567 5.263 0.297 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.985 6.714 0.541 1.00 0.00 C ATOM 179 CG2 VAL A 12 3.282 4.353 1.300 1.00 0.00 C ATOM 0 H VAL A 12 1.065 3.087 -0.147 1.00 0.00 H new ATOM 0 HA VAL A 12 0.746 5.654 1.383 1.00 0.00 H new ATOM 0 HB VAL A 12 2.838 4.973 -0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.063 6.809 0.412 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.476 7.364 -0.171 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.714 7.005 1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.360 4.447 1.172 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.010 4.645 2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.985 3.318 1.128 1.00 0.00 H new ATOM 189 N VAL A 13 -0.877 6.182 -0.546 1.00 0.00 N ATOM 190 CA VAL A 13 -1.626 6.791 -1.682 1.00 0.00 C ATOM 191 C VAL A 13 -0.774 7.888 -2.323 1.00 0.00 C ATOM 192 O VAL A 13 -0.974 8.258 -3.462 1.00 0.00 O ATOM 193 CB VAL A 13 -2.934 7.396 -1.168 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.973 6.290 -0.979 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.681 8.089 0.174 1.00 0.00 C ATOM 0 H VAL A 13 -1.383 6.148 0.339 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.849 6.023 -2.423 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.305 8.122 -1.892 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.904 6.724 -0.613 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.154 5.794 -1.933 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.603 5.563 -0.257 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.612 8.521 0.542 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.309 7.361 0.895 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.942 8.879 0.042 1.00 0.00 H new ATOM 205 N ARG A 14 0.178 8.410 -1.600 1.00 0.00 N ATOM 206 CA ARG A 14 1.045 9.480 -2.166 1.00 0.00 C ATOM 207 C ARG A 14 2.381 8.874 -2.600 1.00 0.00 C ATOM 208 O ARG A 14 2.599 8.589 -3.760 1.00 0.00 O ATOM 209 CB ARG A 14 1.288 10.554 -1.100 1.00 0.00 C ATOM 210 CG ARG A 14 2.219 11.634 -1.657 1.00 0.00 C ATOM 211 CD ARG A 14 1.866 12.983 -1.029 1.00 0.00 C ATOM 212 NE ARG A 14 1.786 14.022 -2.093 1.00 0.00 N ATOM 213 CZ ARG A 14 1.625 15.277 -1.769 1.00 0.00 C ATOM 214 NH1 ARG A 14 0.844 15.599 -0.773 1.00 0.00 N ATOM 215 NH2 ARG A 14 2.245 16.209 -2.440 1.00 0.00 N ATOM 0 H ARG A 14 0.393 8.141 -0.640 1.00 0.00 H new ATOM 0 HA ARG A 14 0.555 9.931 -3.029 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.341 10.999 -0.796 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.729 10.104 -0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.257 11.381 -1.442 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.122 11.689 -2.741 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.914 12.913 -0.502 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.619 13.260 -0.291 1.00 0.00 H new ATOM 0 HE ARG A 14 1.857 13.754 -3.074 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.360 14.870 -0.248 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.718 16.579 -0.520 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.855 15.957 -3.218 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.119 17.189 -2.187 1.00 0.00 H new ATOM 229 N SER A 15 3.274 8.669 -1.674 1.00 0.00 N ATOM 230 CA SER A 15 4.594 8.073 -2.023 1.00 0.00 C ATOM 231 C SER A 15 5.230 8.862 -3.172 1.00 0.00 C ATOM 232 O SER A 15 6.076 8.360 -3.884 1.00 0.00 O ATOM 233 CB SER A 15 4.398 6.620 -2.450 1.00 0.00 C ATOM 234 OG SER A 15 5.585 6.147 -3.070 1.00 0.00 O ATOM 0 H SER A 15 3.147 8.889 -0.686 1.00 0.00 H new ATOM 0 HA SER A 15 5.250 8.113 -1.153 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.157 6.004 -1.584 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.558 6.542 -3.140 1.00 0.00 H new ATOM 0 HG SER A 15 5.758 6.666 -3.883 1.00 0.00 H new ATOM 240 N TYR A 16 4.833 10.090 -3.356 1.00 0.00 N ATOM 241 CA TYR A 16 5.421 10.905 -4.457 1.00 0.00 C ATOM 242 C TYR A 16 6.527 11.797 -3.891 1.00 0.00 C ATOM 243 O TYR A 16 6.271 12.733 -3.159 1.00 0.00 O ATOM 244 CB TYR A 16 4.333 11.778 -5.085 1.00 0.00 C ATOM 245 CG TYR A 16 3.378 10.906 -5.864 1.00 0.00 C ATOM 246 CD1 TYR A 16 3.849 10.128 -6.929 1.00 0.00 C ATOM 247 CD2 TYR A 16 2.020 10.877 -5.523 1.00 0.00 C ATOM 248 CE1 TYR A 16 2.962 9.320 -7.650 1.00 0.00 C ATOM 249 CE2 TYR A 16 1.134 10.069 -6.245 1.00 0.00 C ATOM 250 CZ TYR A 16 1.606 9.290 -7.308 1.00 0.00 C ATOM 251 OH TYR A 16 0.730 8.494 -8.021 1.00 0.00 O ATOM 0 H TYR A 16 4.128 10.565 -2.793 1.00 0.00 H new ATOM 0 HA TYR A 16 5.837 10.244 -5.217 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.795 12.322 -4.309 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.783 12.522 -5.743 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.896 10.151 -7.194 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.656 11.478 -4.703 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.325 8.719 -8.471 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.087 10.047 -5.982 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.173 8.590 -7.652 1.00 0.00 H new ATOM 261 N GLY A 17 7.758 11.518 -4.226 1.00 0.00 N ATOM 262 CA GLY A 17 8.879 12.351 -3.707 1.00 0.00 C ATOM 263 C GLY A 17 9.669 11.557 -2.664 1.00 0.00 C ATOM 264 O GLY A 17 10.780 11.905 -2.320 1.00 0.00 O ATOM 0 H GLY A 17 8.035 10.749 -4.837 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.534 12.648 -4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.489 13.267 -3.263 1.00 0.00 H new ATOM 268 N LEU A 18 9.104 10.496 -2.159 1.00 0.00 N ATOM 269 CA LEU A 18 9.826 9.684 -1.139 1.00 0.00 C ATOM 270 C LEU A 18 9.706 8.197 -1.493 1.00 0.00 C ATOM 271 O LEU A 18 8.685 7.759 -1.986 1.00 0.00 O ATOM 272 CB LEU A 18 9.207 9.930 0.238 1.00 0.00 C ATOM 273 CG LEU A 18 9.281 11.421 0.572 1.00 0.00 C ATOM 274 CD1 LEU A 18 8.394 11.721 1.783 1.00 0.00 C ATOM 275 CD2 LEU A 18 10.727 11.797 0.900 1.00 0.00 C ATOM 0 H LEU A 18 8.175 10.156 -2.408 1.00 0.00 H new ATOM 0 HA LEU A 18 10.877 9.971 -1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.170 9.596 0.247 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.735 9.350 0.995 1.00 0.00 H new ATOM 0 HG LEU A 18 8.936 12.001 -0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.448 12.784 2.019 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.363 11.452 1.554 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.739 11.141 2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.782 12.859 1.138 1.00 0.00 H new ATOM 0 HD22 LEU A 18 11.069 11.215 1.756 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.362 11.585 0.040 1.00 0.00 H new ATOM 287 N PRO A 19 10.761 7.463 -1.231 1.00 0.00 N ATOM 288 CA PRO A 19 10.810 6.017 -1.510 1.00 0.00 C ATOM 289 C PRO A 19 10.053 5.239 -0.429 1.00 0.00 C ATOM 290 O PRO A 19 10.044 5.612 0.727 1.00 0.00 O ATOM 291 CB PRO A 19 12.306 5.695 -1.465 1.00 0.00 C ATOM 292 CG PRO A 19 12.967 6.810 -0.621 1.00 0.00 C ATOM 293 CD PRO A 19 11.998 8.006 -0.633 1.00 0.00 C ATOM 0 HA PRO A 19 10.348 5.747 -2.460 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.479 4.716 -1.019 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.728 5.667 -2.470 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.148 6.468 0.398 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.934 7.091 -1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.821 8.385 0.373 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.394 8.834 -1.221 1.00 0.00 H new ATOM 301 N THR A 20 9.417 4.160 -0.798 1.00 0.00 N ATOM 302 CA THR A 20 8.664 3.362 0.208 1.00 0.00 C ATOM 303 C THR A 20 8.559 1.912 -0.267 1.00 0.00 C ATOM 304 O THR A 20 9.157 1.529 -1.254 1.00 0.00 O ATOM 305 CB THR A 20 7.260 3.949 0.379 1.00 0.00 C ATOM 306 OG1 THR A 20 7.107 5.061 -0.492 1.00 0.00 O ATOM 307 CG2 THR A 20 7.063 4.400 1.825 1.00 0.00 C ATOM 0 H THR A 20 9.387 3.798 -1.751 1.00 0.00 H new ATOM 0 HA THR A 20 9.188 3.393 1.163 1.00 0.00 H new ATOM 0 HB THR A 20 6.517 3.190 0.136 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.209 5.438 -0.386 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.063 4.817 1.943 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.181 3.546 2.492 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.804 5.159 2.074 1.00 0.00 H new ATOM 315 N ILE A 21 7.808 1.101 0.426 1.00 0.00 N ATOM 316 CA ILE A 21 7.669 -0.325 0.012 1.00 0.00 C ATOM 317 C ILE A 21 6.220 -0.595 -0.411 1.00 0.00 C ATOM 318 O ILE A 21 5.340 -0.664 0.423 1.00 0.00 O ATOM 319 CB ILE A 21 8.031 -1.230 1.191 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.455 -0.913 1.655 1.00 0.00 C ATOM 321 CG2 ILE A 21 7.953 -2.694 0.752 1.00 0.00 C ATOM 322 CD1 ILE A 21 9.405 -0.202 3.008 1.00 0.00 C ATOM 0 H ILE A 21 7.284 1.363 1.261 1.00 0.00 H new ATOM 0 HA ILE A 21 8.336 -0.529 -0.826 1.00 0.00 H new ATOM 0 HB ILE A 21 7.333 -1.058 2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.035 -1.832 1.737 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.957 -0.284 0.920 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.211 -3.340 1.591 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.940 -2.920 0.418 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.652 -2.866 -0.066 1.00 0.00 H new ATOM 0 HD11 ILE A 21 10.419 0.024 3.338 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.840 0.725 2.911 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.920 -0.847 3.740 1.00 0.00 H new ATOM 334 N PRO A 22 6.014 -0.741 -1.698 1.00 0.00 N ATOM 335 CA PRO A 22 4.675 -1.008 -2.258 1.00 0.00 C ATOM 336 C PRO A 22 4.292 -2.477 -2.053 1.00 0.00 C ATOM 337 O PRO A 22 5.141 -3.343 -1.974 1.00 0.00 O ATOM 338 CB PRO A 22 4.838 -0.687 -3.745 1.00 0.00 C ATOM 339 CG PRO A 22 6.348 -0.809 -4.055 1.00 0.00 C ATOM 340 CD PRO A 22 7.085 -0.659 -2.710 1.00 0.00 C ATOM 0 HA PRO A 22 3.887 -0.422 -1.785 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.259 -1.378 -4.357 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.476 0.317 -3.968 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.573 -1.771 -4.515 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.663 -0.038 -4.758 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.825 -1.447 -2.571 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.616 0.291 -2.651 1.00 0.00 H new ATOM 348 N CYS A 23 3.023 -2.765 -1.968 1.00 0.00 N ATOM 349 CA CYS A 23 2.592 -4.178 -1.773 1.00 0.00 C ATOM 350 C CYS A 23 3.101 -5.032 -2.935 1.00 0.00 C ATOM 351 O CYS A 23 3.935 -4.609 -3.709 1.00 0.00 O ATOM 352 CB CYS A 23 1.063 -4.240 -1.716 1.00 0.00 C ATOM 353 SG CYS A 23 0.491 -3.505 -0.162 1.00 0.00 S ATOM 0 H CYS A 23 2.266 -2.084 -2.025 1.00 0.00 H new ATOM 0 HA CYS A 23 3.004 -4.560 -0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.634 -3.706 -2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.727 -5.274 -1.788 1.00 0.00 H new ATOM 358 N CYS A 24 2.610 -6.237 -3.062 1.00 0.00 N ATOM 359 CA CYS A 24 3.075 -7.115 -4.173 1.00 0.00 C ATOM 360 C CYS A 24 2.079 -7.054 -5.333 1.00 0.00 C ATOM 361 O CYS A 24 0.985 -6.543 -5.199 1.00 0.00 O ATOM 362 CB CYS A 24 3.183 -8.557 -3.671 1.00 0.00 C ATOM 363 SG CYS A 24 4.880 -8.882 -3.133 1.00 0.00 S ATOM 0 H CYS A 24 1.909 -6.649 -2.446 1.00 0.00 H new ATOM 0 HA CYS A 24 4.051 -6.773 -4.518 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.491 -8.719 -2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.902 -9.251 -4.463 1.00 0.00 H new ATOM 368 N ARG A 25 2.449 -7.572 -6.473 1.00 0.00 N ATOM 369 CA ARG A 25 1.526 -7.546 -7.642 1.00 0.00 C ATOM 370 C ARG A 25 0.176 -8.142 -7.238 1.00 0.00 C ATOM 371 O ARG A 25 0.098 -9.253 -6.752 1.00 0.00 O ATOM 372 CB ARG A 25 2.125 -8.366 -8.785 1.00 0.00 C ATOM 373 CG ARG A 25 1.183 -8.325 -9.992 1.00 0.00 C ATOM 374 CD ARG A 25 1.881 -7.629 -11.162 1.00 0.00 C ATOM 375 NE ARG A 25 2.806 -8.588 -11.828 1.00 0.00 N ATOM 376 CZ ARG A 25 3.946 -8.171 -12.307 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.653 -7.295 -11.642 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.380 -8.627 -13.450 1.00 0.00 N ATOM 0 H ARG A 25 3.353 -8.013 -6.645 1.00 0.00 H new ATOM 0 HA ARG A 25 1.385 -6.516 -7.971 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.102 -7.968 -9.059 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.279 -9.397 -8.465 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.895 -9.337 -10.277 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.267 -7.794 -9.734 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.142 -7.264 -11.876 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.435 -6.761 -10.805 1.00 0.00 H new ATOM 0 HE ARG A 25 2.548 -9.571 -11.910 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.313 -6.938 -10.749 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.544 -6.969 -12.016 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.828 -9.310 -13.969 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.271 -8.301 -13.824 1.00 0.00 H new ATOM 392 N GLY A 26 -0.888 -7.413 -7.434 1.00 0.00 N ATOM 393 CA GLY A 26 -2.231 -7.940 -7.063 1.00 0.00 C ATOM 394 C GLY A 26 -2.689 -7.289 -5.754 1.00 0.00 C ATOM 395 O GLY A 26 -3.646 -7.716 -5.140 1.00 0.00 O ATOM 0 H GLY A 26 -0.885 -6.475 -7.835 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.948 -7.730 -7.857 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.190 -9.023 -6.948 1.00 0.00 H new ATOM 399 N LEU A 27 -2.011 -6.261 -5.328 1.00 0.00 N ATOM 400 CA LEU A 27 -2.403 -5.587 -4.059 1.00 0.00 C ATOM 401 C LEU A 27 -2.829 -4.146 -4.359 1.00 0.00 C ATOM 402 O LEU A 27 -2.007 -3.270 -4.534 1.00 0.00 O ATOM 403 CB LEU A 27 -1.213 -5.576 -3.100 1.00 0.00 C ATOM 404 CG LEU A 27 -1.173 -6.891 -2.319 1.00 0.00 C ATOM 405 CD1 LEU A 27 -2.335 -6.932 -1.325 1.00 0.00 C ATOM 406 CD2 LEU A 27 -1.297 -8.064 -3.293 1.00 0.00 C ATOM 0 H LEU A 27 -1.203 -5.858 -5.803 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.233 -6.125 -3.602 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.285 -5.443 -3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.295 -4.735 -2.412 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.230 -6.963 -1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.305 -7.869 -0.769 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.250 -6.096 -0.631 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.279 -6.860 -1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.269 -9.002 -2.738 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.241 -7.990 -3.833 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.470 -8.037 -4.002 1.00 0.00 H new ATOM 418 N THR A 28 -4.108 -3.895 -4.416 1.00 0.00 N ATOM 419 CA THR A 28 -4.584 -2.512 -4.702 1.00 0.00 C ATOM 420 C THR A 28 -4.582 -1.694 -3.411 1.00 0.00 C ATOM 421 O THR A 28 -4.817 -2.213 -2.336 1.00 0.00 O ATOM 422 CB THR A 28 -6.004 -2.567 -5.274 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.344 -3.916 -5.562 1.00 0.00 O ATOM 424 CG2 THR A 28 -6.073 -1.735 -6.554 1.00 0.00 C ATOM 0 H THR A 28 -4.844 -4.587 -4.277 1.00 0.00 H new ATOM 0 HA THR A 28 -3.920 -2.043 -5.428 1.00 0.00 H new ATOM 0 HB THR A 28 -6.706 -2.163 -4.545 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.253 -3.954 -5.927 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.084 -1.775 -6.960 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.813 -0.701 -6.330 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.372 -2.135 -7.286 1.00 0.00 H new ATOM 432 N CYS A 29 -4.318 -0.420 -3.503 1.00 0.00 N ATOM 433 CA CYS A 29 -4.303 0.428 -2.277 1.00 0.00 C ATOM 434 C CYS A 29 -5.503 1.376 -2.295 1.00 0.00 C ATOM 435 O CYS A 29 -5.936 1.824 -3.336 1.00 0.00 O ATOM 436 CB CYS A 29 -3.010 1.244 -2.240 1.00 0.00 C ATOM 437 SG CYS A 29 -1.588 0.123 -2.227 1.00 0.00 S ATOM 0 H CYS A 29 -4.112 0.071 -4.373 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.358 -0.209 -1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.959 1.903 -3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.994 1.879 -1.354 1.00 0.00 H new ATOM 442 N ARG A 30 -6.042 1.687 -1.147 1.00 0.00 N ATOM 443 CA ARG A 30 -7.212 2.608 -1.102 1.00 0.00 C ATOM 444 C ARG A 30 -7.176 3.416 0.198 1.00 0.00 C ATOM 445 O ARG A 30 -6.947 2.884 1.266 1.00 0.00 O ATOM 446 CB ARG A 30 -8.507 1.794 -1.158 1.00 0.00 C ATOM 447 CG ARG A 30 -9.704 2.732 -0.997 1.00 0.00 C ATOM 448 CD ARG A 30 -10.897 2.177 -1.777 1.00 0.00 C ATOM 449 NE ARG A 30 -12.008 1.872 -0.830 1.00 0.00 N ATOM 450 CZ ARG A 30 -12.608 0.715 -0.880 1.00 0.00 C ATOM 451 NH1 ARG A 30 -11.905 -0.385 -0.879 1.00 0.00 N ATOM 452 NH2 ARG A 30 -13.909 0.657 -0.932 1.00 0.00 N ATOM 0 H ARG A 30 -5.723 1.344 -0.241 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.172 3.286 -1.954 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.574 1.261 -2.106 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.511 1.042 -0.369 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.961 2.833 0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.450 3.728 -1.360 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.227 2.901 -2.522 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.606 1.275 -2.316 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.299 2.568 -0.143 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.887 -0.339 -0.839 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.374 -1.290 -0.918 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.458 1.517 -0.934 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.378 -0.248 -0.971 1.00 0.00 H new ATOM 466 N SER A 31 -7.398 4.699 0.114 1.00 0.00 N ATOM 467 CA SER A 31 -7.375 5.543 1.344 1.00 0.00 C ATOM 468 C SER A 31 -8.434 5.043 2.330 1.00 0.00 C ATOM 469 O SER A 31 -9.371 4.366 1.963 1.00 0.00 O ATOM 470 CB SER A 31 -7.672 6.993 0.970 1.00 0.00 C ATOM 471 OG SER A 31 -6.663 7.466 0.086 1.00 0.00 O ATOM 0 H SER A 31 -7.594 5.200 -0.752 1.00 0.00 H new ATOM 0 HA SER A 31 -6.391 5.480 1.808 1.00 0.00 H new ATOM 0 HB2 SER A 31 -8.651 7.065 0.495 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.706 7.612 1.866 1.00 0.00 H new ATOM 0 HG SER A 31 -6.851 8.396 -0.158 1.00 0.00 H new ATOM 477 N TYR A 32 -8.289 5.377 3.586 1.00 0.00 N ATOM 478 CA TYR A 32 -9.287 4.927 4.598 1.00 0.00 C ATOM 479 C TYR A 32 -10.618 5.633 4.348 1.00 0.00 C ATOM 480 O TYR A 32 -11.672 5.106 4.640 1.00 0.00 O ATOM 481 CB TYR A 32 -8.786 5.278 6.000 1.00 0.00 C ATOM 482 CG TYR A 32 -7.731 4.287 6.429 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.025 2.919 6.459 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.459 4.738 6.800 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.046 2.001 6.859 1.00 0.00 C ATOM 486 CE2 TYR A 32 -5.480 3.821 7.202 1.00 0.00 C ATOM 487 CZ TYR A 32 -5.774 2.452 7.230 1.00 0.00 C ATOM 488 OH TYR A 32 -4.808 1.548 7.627 1.00 0.00 O ATOM 0 H TYR A 32 -7.523 5.941 3.953 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.423 3.849 4.518 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.374 6.287 6.007 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.616 5.268 6.706 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.007 2.571 6.174 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.232 5.794 6.776 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.272 0.945 6.881 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.499 4.169 7.490 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.983 2.028 7.849 1.00 0.00 H new ATOM 498 N PHE A 33 -10.570 6.820 3.803 1.00 0.00 N ATOM 499 CA PHE A 33 -11.826 7.577 3.523 1.00 0.00 C ATOM 500 C PHE A 33 -11.504 9.073 3.358 1.00 0.00 C ATOM 501 O PHE A 33 -11.962 9.690 2.417 1.00 0.00 O ATOM 502 CB PHE A 33 -12.834 7.368 4.664 1.00 0.00 C ATOM 503 CG PHE A 33 -13.899 8.435 4.610 1.00 0.00 C ATOM 504 CD1 PHE A 33 -14.798 8.468 3.535 1.00 0.00 C ATOM 505 CD2 PHE A 33 -13.990 9.387 5.630 1.00 0.00 C ATOM 506 CE1 PHE A 33 -15.788 9.455 3.484 1.00 0.00 C ATOM 507 CE2 PHE A 33 -14.981 10.376 5.577 1.00 0.00 C ATOM 508 CZ PHE A 33 -15.881 10.410 4.504 1.00 0.00 C ATOM 0 H PHE A 33 -9.710 7.300 3.538 1.00 0.00 H new ATOM 0 HA PHE A 33 -12.269 7.207 2.598 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -13.291 6.382 4.581 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -12.321 7.402 5.625 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -14.726 7.733 2.747 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -13.297 9.360 6.458 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -16.482 9.481 2.657 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -15.051 11.113 6.364 1.00 0.00 H new ATOM 0 HZ PHE A 33 -16.646 11.172 4.463 1.00 0.00 H new ATOM 518 N PRO A 34 -10.726 9.622 4.266 1.00 0.00 N ATOM 519 CA PRO A 34 -10.347 11.044 4.211 1.00 0.00 C ATOM 520 C PRO A 34 -9.244 11.262 3.173 1.00 0.00 C ATOM 521 O PRO A 34 -8.933 10.387 2.389 1.00 0.00 O ATOM 522 CB PRO A 34 -9.839 11.342 5.623 1.00 0.00 C ATOM 523 CG PRO A 34 -9.422 9.983 6.231 1.00 0.00 C ATOM 524 CD PRO A 34 -10.154 8.895 5.424 1.00 0.00 C ATOM 0 HA PRO A 34 -11.171 11.695 3.919 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.995 12.031 5.595 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -10.616 11.815 6.224 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.342 9.848 6.172 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.693 9.931 7.285 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -9.470 8.110 5.102 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -10.933 8.416 6.017 1.00 0.00 H new ATOM 532 N GLY A 35 -8.650 12.426 3.157 1.00 0.00 N ATOM 533 CA GLY A 35 -7.572 12.699 2.167 1.00 0.00 C ATOM 534 C GLY A 35 -6.210 12.363 2.777 1.00 0.00 C ATOM 535 O GLY A 35 -5.181 12.784 2.286 1.00 0.00 O ATOM 0 H GLY A 35 -8.866 13.198 3.787 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.734 12.106 1.267 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.598 13.747 1.867 1.00 0.00 H new ATOM 539 N SER A 36 -6.191 11.609 3.841 1.00 0.00 N ATOM 540 CA SER A 36 -4.892 11.248 4.475 1.00 0.00 C ATOM 541 C SER A 36 -3.947 10.681 3.415 1.00 0.00 C ATOM 542 O SER A 36 -4.372 10.173 2.397 1.00 0.00 O ATOM 543 CB SER A 36 -5.129 10.196 5.561 1.00 0.00 C ATOM 544 OG SER A 36 -3.882 9.807 6.119 1.00 0.00 O ATOM 0 H SER A 36 -7.019 11.227 4.299 1.00 0.00 H new ATOM 0 HA SER A 36 -4.447 12.137 4.921 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.778 10.599 6.338 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.638 9.329 5.139 1.00 0.00 H new ATOM 0 HG SER A 36 -4.031 9.134 6.816 1.00 0.00 H new ATOM 550 N THR A 37 -2.662 10.764 3.643 1.00 0.00 N ATOM 551 CA THR A 37 -1.692 10.229 2.645 1.00 0.00 C ATOM 552 C THR A 37 -1.407 8.756 2.946 1.00 0.00 C ATOM 553 O THR A 37 -0.384 8.223 2.567 1.00 0.00 O ATOM 554 CB THR A 37 -0.389 11.028 2.719 1.00 0.00 C ATOM 555 OG1 THR A 37 0.493 10.585 1.696 1.00 0.00 O ATOM 556 CG2 THR A 37 0.265 10.818 4.086 1.00 0.00 C ATOM 0 H THR A 37 -2.244 11.179 4.476 1.00 0.00 H new ATOM 0 HA THR A 37 -2.116 10.318 1.645 1.00 0.00 H new ATOM 0 HB THR A 37 -0.603 12.088 2.582 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.472 9.606 1.647 1.00 0.00 H new ATOM 0 HG21 THR A 37 1.193 11.388 4.137 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.413 11.157 4.869 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.481 9.759 4.227 1.00 0.00 H new ATOM 564 N TYR A 38 -2.306 8.095 3.623 1.00 0.00 N ATOM 565 CA TYR A 38 -2.087 6.657 3.946 1.00 0.00 C ATOM 566 C TYR A 38 -3.434 5.931 3.952 1.00 0.00 C ATOM 567 O TYR A 38 -4.467 6.524 4.188 1.00 0.00 O ATOM 568 CB TYR A 38 -1.434 6.537 5.325 1.00 0.00 C ATOM 569 CG TYR A 38 0.003 6.096 5.167 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.015 7.050 5.010 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.322 4.732 5.178 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.348 6.642 4.865 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.653 4.323 5.031 1.00 0.00 C ATOM 574 CZ TYR A 38 2.665 5.278 4.875 1.00 0.00 C ATOM 575 OH TYR A 38 3.977 4.875 4.732 1.00 0.00 O ATOM 0 H TYR A 38 -3.182 8.489 3.966 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.434 6.209 3.197 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.476 7.495 5.844 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.981 5.819 5.936 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.769 8.101 5.001 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.459 3.996 5.300 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.129 7.378 4.746 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.899 3.271 5.038 1.00 0.00 H new ATOM 0 HH TYR A 38 4.024 3.897 4.762 1.00 0.00 H new ATOM 585 N GLY A 39 -3.431 4.651 3.696 1.00 0.00 N ATOM 586 CA GLY A 39 -4.715 3.893 3.689 1.00 0.00 C ATOM 587 C GLY A 39 -4.443 2.417 3.988 1.00 0.00 C ATOM 588 O GLY A 39 -3.621 2.083 4.818 1.00 0.00 O ATOM 0 H GLY A 39 -2.598 4.099 3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.396 4.305 4.433 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.203 3.994 2.720 1.00 0.00 H new ATOM 592 N ARG A 40 -5.131 1.532 3.320 1.00 0.00 N ATOM 593 CA ARG A 40 -4.916 0.078 3.567 1.00 0.00 C ATOM 594 C ARG A 40 -4.419 -0.590 2.284 1.00 0.00 C ATOM 595 O ARG A 40 -4.323 0.030 1.244 1.00 0.00 O ATOM 596 CB ARG A 40 -6.237 -0.567 3.995 1.00 0.00 C ATOM 597 CG ARG A 40 -5.973 -1.591 5.100 1.00 0.00 C ATOM 598 CD ARG A 40 -7.268 -1.849 5.875 1.00 0.00 C ATOM 599 NE ARG A 40 -6.982 -2.731 7.042 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.219 -2.306 8.253 1.00 0.00 C ATOM 601 NH1 ARG A 40 -8.403 -2.459 8.779 1.00 0.00 N ATOM 602 NH2 ARG A 40 -6.273 -1.725 8.937 1.00 0.00 N ATOM 0 H ARG A 40 -5.833 1.753 2.614 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.174 -0.050 4.355 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.928 0.197 4.351 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.710 -1.052 3.141 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.603 -2.521 4.668 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.200 -1.223 5.775 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.695 -0.905 6.215 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.007 -2.317 5.224 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.601 -3.666 6.894 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.144 -2.911 8.244 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.587 -2.127 9.726 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.348 -1.603 8.526 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.458 -1.393 9.883 1.00 0.00 H new ATOM 616 N CYS A 41 -4.104 -1.855 2.350 1.00 0.00 N ATOM 617 CA CYS A 41 -3.615 -2.567 1.138 1.00 0.00 C ATOM 618 C CYS A 41 -4.170 -3.993 1.137 1.00 0.00 C ATOM 619 O CYS A 41 -3.991 -4.737 2.078 1.00 0.00 O ATOM 620 CB CYS A 41 -2.085 -2.615 1.151 1.00 0.00 C ATOM 621 SG CYS A 41 -1.485 -3.196 -0.454 1.00 0.00 S ATOM 0 H CYS A 41 -4.165 -2.426 3.193 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.950 -2.040 0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.681 -1.625 1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.738 -3.279 1.943 1.00 0.00 H new ATOM 626 N GLN A 42 -4.849 -4.378 0.092 1.00 0.00 N ATOM 627 CA GLN A 42 -5.420 -5.754 0.045 1.00 0.00 C ATOM 628 C GLN A 42 -5.382 -6.276 -1.392 1.00 0.00 C ATOM 629 O GLN A 42 -5.029 -5.564 -2.313 1.00 0.00 O ATOM 630 CB GLN A 42 -6.871 -5.727 0.536 1.00 0.00 C ATOM 631 CG GLN A 42 -7.045 -4.609 1.568 1.00 0.00 C ATOM 632 CD GLN A 42 -8.483 -4.609 2.088 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.307 -3.843 1.628 1.00 0.00 O ATOM 634 NE2 GLN A 42 -8.821 -5.440 3.036 1.00 0.00 N ATOM 0 H GLN A 42 -5.033 -3.802 -0.729 1.00 0.00 H new ATOM 0 HA GLN A 42 -4.831 -6.409 0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.547 -5.568 -0.304 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.133 -6.688 0.979 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -6.349 -4.752 2.395 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.811 -3.645 1.117 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -8.129 -6.083 3.422 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -9.777 -5.447 3.391 1.00 0.00 H new ATOM 643 N ARG A 43 -5.745 -7.513 -1.591 1.00 0.00 N ATOM 644 CA ARG A 43 -5.735 -8.080 -2.967 1.00 0.00 C ATOM 645 C ARG A 43 -7.144 -8.009 -3.558 1.00 0.00 C ATOM 646 O ARG A 43 -7.352 -8.266 -4.727 1.00 0.00 O ATOM 647 CB ARG A 43 -5.271 -9.540 -2.922 1.00 0.00 C ATOM 648 CG ARG A 43 -5.773 -10.207 -1.638 1.00 0.00 C ATOM 649 CD ARG A 43 -5.997 -11.699 -1.891 1.00 0.00 C ATOM 650 NE ARG A 43 -7.192 -11.882 -2.762 1.00 0.00 N ATOM 651 CZ ARG A 43 -7.896 -12.978 -2.682 1.00 0.00 C ATOM 652 NH1 ARG A 43 -7.341 -14.081 -2.265 1.00 0.00 N ATOM 653 NH2 ARG A 43 -9.156 -12.970 -3.022 1.00 0.00 N ATOM 0 H ARG A 43 -6.048 -8.155 -0.859 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.050 -7.504 -3.589 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.647 -10.077 -3.792 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.183 -9.586 -2.965 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.048 -10.068 -0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -6.702 -9.739 -1.312 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.118 -12.134 -2.366 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.140 -12.222 -0.945 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.460 -11.151 -3.421 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.356 -14.088 -2.001 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.892 -14.937 -2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.590 -12.107 -3.350 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.707 -13.826 -2.960 1.00 0.00 H new ATOM 667 N TYR A 44 -8.116 -7.659 -2.757 1.00 0.00 N ATOM 668 CA TYR A 44 -9.511 -7.569 -3.272 1.00 0.00 C ATOM 669 C TYR A 44 -9.949 -8.935 -3.804 1.00 0.00 C ATOM 670 O TYR A 44 -10.481 -9.709 -3.025 1.00 0.00 O ATOM 671 CB TYR A 44 -9.572 -6.538 -4.401 1.00 0.00 C ATOM 672 CG TYR A 44 -10.964 -6.514 -4.987 1.00 0.00 C ATOM 673 CD1 TYR A 44 -12.062 -6.223 -4.171 1.00 0.00 C ATOM 674 CD2 TYR A 44 -11.154 -6.784 -6.348 1.00 0.00 C ATOM 675 CE1 TYR A 44 -13.353 -6.201 -4.715 1.00 0.00 C ATOM 676 CE2 TYR A 44 -12.445 -6.761 -6.891 1.00 0.00 C ATOM 677 CZ TYR A 44 -13.544 -6.470 -6.075 1.00 0.00 C ATOM 678 OH TYR A 44 -14.814 -6.450 -6.610 1.00 0.00 O ATOM 679 OXT TYR A 44 -9.744 -9.184 -4.982 1.00 0.00 O ATOM 0 H TYR A 44 -8.003 -7.432 -1.769 1.00 0.00 H new ATOM 0 HA TYR A 44 -10.177 -7.264 -2.465 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -9.309 -5.551 -4.021 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.845 -6.786 -5.174 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -11.915 -6.015 -3.121 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -10.306 -7.010 -6.978 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -14.201 -5.976 -4.085 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -12.592 -6.968 -7.941 1.00 0.00 H new ATOM 0 HH TYR A 44 -14.769 -6.657 -7.567 1.00 0.00 H new