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 Single : A 5 GLN : amide:sc= -1.77! C(o=-1.8!,f=-3.4!) USER MOD Single : A 7 GLN : amide:sc= -0.276 K(o=-0.28,f=-1.6!) USER MOD Single : A 10 ASN : amide:sc= -0.181 X(o=-0.18,f=-0.033) USER MOD Single : A 15 SER OG : rot -170:sc= -0.383 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.226 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -125:sc= 1.13 USER MOD Single : A 32 TYR OH : rot 180:sc= -1.98! USER MOD Single : A 36 SER OG : rot 87:sc= 0.534 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= -0.213 USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 9.503 -9.400 -1.973 1.00 0.00 N ATOM 36 CA ARG A 3 9.085 -9.027 -0.591 1.00 0.00 C ATOM 37 C ARG A 3 8.313 -7.704 -0.628 1.00 0.00 C ATOM 38 O ARG A 3 8.864 -6.659 -0.918 1.00 0.00 O ATOM 39 CB ARG A 3 10.324 -8.871 0.296 1.00 0.00 C ATOM 40 CG ARG A 3 11.502 -8.374 -0.546 1.00 0.00 C ATOM 41 CD ARG A 3 12.369 -9.562 -0.964 1.00 0.00 C ATOM 42 NE ARG A 3 13.718 -9.436 -0.340 1.00 0.00 N ATOM 43 CZ ARG A 3 14.493 -10.482 -0.250 1.00 0.00 C ATOM 44 NH1 ARG A 3 14.988 -11.023 -1.331 1.00 0.00 N ATOM 45 NH2 ARG A 3 14.778 -10.986 0.921 1.00 0.00 N ATOM 0 HA ARG A 3 8.445 -9.810 -0.184 1.00 0.00 H new ATOM 0 HB2 ARG A 3 10.119 -8.168 1.103 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.573 -9.825 0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.136 -7.849 -1.429 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.096 -7.661 0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.899 -10.496 -0.655 1.00 0.00 H new ATOM 0 HD3 ARG A 3 12.460 -9.595 -2.050 1.00 0.00 H new ATOM 0 HE ARG A 3 14.034 -8.534 0.016 1.00 0.00 H new ATOM 0 HH11 ARG A 3 14.769 -10.628 -2.245 1.00 0.00 H new ATOM 0 HH12 ARG A 3 15.594 -11.841 -1.261 1.00 0.00 H new ATOM 0 HH21 ARG A 3 14.395 -10.562 1.766 1.00 0.00 H new ATOM 0 HH22 ARG A 3 15.384 -11.804 0.991 1.00 0.00 H new ATOM 59 N CYS A 4 7.042 -7.742 -0.335 1.00 0.00 N ATOM 60 CA CYS A 4 6.232 -6.487 -0.350 1.00 0.00 C ATOM 61 C CYS A 4 5.469 -6.361 0.970 1.00 0.00 C ATOM 62 O CYS A 4 5.571 -7.204 1.840 1.00 0.00 O ATOM 63 CB CYS A 4 5.231 -6.530 -1.511 1.00 0.00 C ATOM 64 SG CYS A 4 5.961 -7.401 -2.920 1.00 0.00 S ATOM 0 H CYS A 4 6.528 -8.587 -0.086 1.00 0.00 H new ATOM 0 HA CYS A 4 6.895 -5.631 -0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.316 -7.032 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.954 -5.517 -1.802 1.00 0.00 H new ATOM 69 N GLN A 5 4.706 -5.315 1.128 1.00 0.00 N ATOM 70 CA GLN A 5 3.937 -5.144 2.395 1.00 0.00 C ATOM 71 C GLN A 5 3.107 -6.403 2.657 1.00 0.00 C ATOM 72 O GLN A 5 2.921 -7.227 1.781 1.00 0.00 O ATOM 73 CB GLN A 5 3.007 -3.934 2.270 1.00 0.00 C ATOM 74 CG GLN A 5 3.210 -3.009 3.473 1.00 0.00 C ATOM 75 CD GLN A 5 4.330 -2.011 3.169 1.00 0.00 C ATOM 76 OE1 GLN A 5 4.269 -1.292 2.192 1.00 0.00 O ATOM 77 NE2 GLN A 5 5.357 -1.938 3.971 1.00 0.00 N ATOM 0 H GLN A 5 4.581 -4.574 0.439 1.00 0.00 H new ATOM 0 HA GLN A 5 4.628 -4.984 3.223 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.215 -3.396 1.345 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.969 -4.263 2.221 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.285 -2.477 3.696 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.461 -3.595 4.357 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.407 -2.542 4.791 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.109 -1.277 3.778 1.00 0.00 H new ATOM 86 N LEU A 6 2.614 -6.563 3.852 1.00 0.00 N ATOM 87 CA LEU A 6 1.804 -7.774 4.168 1.00 0.00 C ATOM 88 C LEU A 6 0.325 -7.495 3.879 1.00 0.00 C ATOM 89 O LEU A 6 -0.193 -6.442 4.192 1.00 0.00 O ATOM 90 CB LEU A 6 1.978 -8.133 5.646 1.00 0.00 C ATOM 91 CG LEU A 6 2.906 -9.341 5.772 1.00 0.00 C ATOM 92 CD1 LEU A 6 4.218 -8.914 6.435 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.231 -10.416 6.625 1.00 0.00 C ATOM 0 H LEU A 6 2.736 -5.908 4.625 1.00 0.00 H new ATOM 0 HA LEU A 6 2.141 -8.606 3.550 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.392 -7.285 6.191 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.010 -8.357 6.093 1.00 0.00 H new ATOM 0 HG LEU A 6 3.115 -9.741 4.780 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.878 -9.777 6.524 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.701 -8.149 5.827 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.011 -8.512 7.427 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.893 -11.278 6.715 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.021 -10.015 7.616 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.298 -10.723 6.152 1.00 0.00 H new ATOM 105 N GLN A 7 -0.358 -8.436 3.284 1.00 0.00 N ATOM 106 CA GLN A 7 -1.801 -8.233 2.976 1.00 0.00 C ATOM 107 C GLN A 7 -2.538 -7.812 4.249 1.00 0.00 C ATOM 108 O GLN A 7 -2.824 -8.620 5.110 1.00 0.00 O ATOM 109 CB GLN A 7 -2.395 -9.540 2.446 1.00 0.00 C ATOM 110 CG GLN A 7 -3.907 -9.385 2.265 1.00 0.00 C ATOM 111 CD GLN A 7 -4.610 -10.654 2.751 1.00 0.00 C ATOM 112 OE1 GLN A 7 -4.171 -11.283 3.692 1.00 0.00 O ATOM 113 NE2 GLN A 7 -5.691 -11.060 2.141 1.00 0.00 N ATOM 0 H GLN A 7 0.023 -9.338 2.998 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.909 -7.454 2.222 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.930 -9.802 1.495 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.184 -10.354 3.139 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.265 -8.521 2.825 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.142 -9.205 1.216 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.060 -10.531 1.350 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.167 -11.906 2.455 1.00 0.00 H new ATOM 122 N GLY A 8 -2.849 -6.550 4.377 1.00 0.00 N ATOM 123 CA GLY A 8 -3.565 -6.077 5.595 1.00 0.00 C ATOM 124 C GLY A 8 -2.644 -5.159 6.400 1.00 0.00 C ATOM 125 O GLY A 8 -2.550 -5.261 7.607 1.00 0.00 O ATOM 0 H GLY A 8 -2.638 -5.826 3.690 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.473 -5.543 5.313 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.872 -6.928 6.204 1.00 0.00 H new ATOM 129 N PHE A 9 -1.961 -4.266 5.740 1.00 0.00 N ATOM 130 CA PHE A 9 -1.043 -3.341 6.464 1.00 0.00 C ATOM 131 C PHE A 9 -1.350 -1.899 6.056 1.00 0.00 C ATOM 132 O PHE A 9 -2.390 -1.608 5.501 1.00 0.00 O ATOM 133 CB PHE A 9 0.404 -3.676 6.098 1.00 0.00 C ATOM 134 CG PHE A 9 1.126 -4.205 7.313 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.844 -5.490 7.793 1.00 0.00 C ATOM 136 CD2 PHE A 9 2.082 -3.411 7.960 1.00 0.00 C ATOM 137 CE1 PHE A 9 1.516 -5.979 8.919 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.753 -3.900 9.086 1.00 0.00 C ATOM 139 CZ PHE A 9 2.470 -5.185 9.565 1.00 0.00 C ATOM 0 H PHE A 9 -1.998 -4.136 4.729 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.183 -3.453 7.539 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.425 -4.417 5.299 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.909 -2.787 5.721 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.108 -6.103 7.294 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.301 -2.421 7.589 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.298 -6.970 9.290 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.489 -3.287 9.585 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.988 -5.563 10.434 1.00 0.00 H new ATOM 149 N ASN A 10 -0.450 -0.992 6.325 1.00 0.00 N ATOM 150 CA ASN A 10 -0.691 0.429 5.947 1.00 0.00 C ATOM 151 C ASN A 10 -0.277 0.636 4.488 1.00 0.00 C ATOM 152 O ASN A 10 0.238 -0.259 3.847 1.00 0.00 O ATOM 153 CB ASN A 10 0.136 1.346 6.851 1.00 0.00 C ATOM 154 CG ASN A 10 -0.568 1.498 8.202 1.00 0.00 C ATOM 155 OD1 ASN A 10 0.023 1.264 9.238 1.00 0.00 O ATOM 156 ND2 ASN A 10 -1.813 1.886 8.236 1.00 0.00 N ATOM 0 H ASN A 10 0.440 -1.174 6.789 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.748 0.667 6.065 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.134 0.931 6.993 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.260 2.322 6.382 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.290 1.993 9.131 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.310 2.083 7.367 1.00 0.00 H new ATOM 163 N CYS A 11 -0.500 1.806 3.952 1.00 0.00 N ATOM 164 CA CYS A 11 -0.121 2.057 2.534 1.00 0.00 C ATOM 165 C CYS A 11 0.108 3.553 2.317 1.00 0.00 C ATOM 166 O CYS A 11 -0.399 4.380 3.048 1.00 0.00 O ATOM 167 CB CYS A 11 -1.246 1.574 1.615 1.00 0.00 C ATOM 168 SG CYS A 11 -0.896 2.080 -0.089 1.00 0.00 S ATOM 0 H CYS A 11 -0.927 2.596 4.435 1.00 0.00 H new ATOM 0 HA CYS A 11 0.797 1.516 2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.336 0.489 1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.199 1.990 1.940 1.00 0.00 H new ATOM 173 N VAL A 12 0.870 3.907 1.318 1.00 0.00 N ATOM 174 CA VAL A 12 1.131 5.348 1.054 1.00 0.00 C ATOM 175 C VAL A 12 0.479 5.748 -0.272 1.00 0.00 C ATOM 176 O VAL A 12 0.955 5.406 -1.338 1.00 0.00 O ATOM 177 CB VAL A 12 2.642 5.588 0.970 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.935 7.077 1.161 1.00 0.00 C ATOM 179 CG2 VAL A 12 3.347 4.787 2.065 1.00 0.00 C ATOM 0 H VAL A 12 1.323 3.259 0.674 1.00 0.00 H new ATOM 0 HA VAL A 12 0.712 5.947 1.863 1.00 0.00 H new ATOM 0 HB VAL A 12 3.006 5.269 -0.007 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.010 7.247 1.101 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.433 7.650 0.381 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.571 7.397 2.137 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.422 4.957 2.006 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.982 5.106 3.041 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.140 3.725 1.930 1.00 0.00 H new ATOM 189 N VAL A 13 -0.609 6.467 -0.219 1.00 0.00 N ATOM 190 CA VAL A 13 -1.290 6.883 -1.479 1.00 0.00 C ATOM 191 C VAL A 13 -0.708 8.214 -1.960 1.00 0.00 C ATOM 192 O VAL A 13 -1.278 8.882 -2.801 1.00 0.00 O ATOM 193 CB VAL A 13 -2.788 7.049 -1.218 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.340 5.769 -0.587 1.00 0.00 C ATOM 195 CG2 VAL A 13 -3.014 8.225 -0.266 1.00 0.00 C ATOM 0 H VAL A 13 -1.056 6.784 0.641 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.135 6.121 -2.243 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.301 7.241 -2.160 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.408 5.886 -0.401 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.180 4.931 -1.265 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.826 5.577 0.355 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.082 8.343 -0.080 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.501 8.034 0.676 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.621 9.137 -0.715 1.00 0.00 H new ATOM 205 N ARG A 14 0.420 8.605 -1.433 1.00 0.00 N ATOM 206 CA ARG A 14 1.032 9.894 -1.864 1.00 0.00 C ATOM 207 C ARG A 14 2.466 9.649 -2.343 1.00 0.00 C ATOM 208 O ARG A 14 3.127 10.543 -2.828 1.00 0.00 O ATOM 209 CB ARG A 14 1.046 10.869 -0.685 1.00 0.00 C ATOM 210 CG ARG A 14 0.409 12.191 -1.107 1.00 0.00 C ATOM 211 CD ARG A 14 -1.073 12.192 -0.722 1.00 0.00 C ATOM 212 NE ARG A 14 -1.671 13.519 -1.041 1.00 0.00 N ATOM 213 CZ ARG A 14 -1.620 13.982 -2.261 1.00 0.00 C ATOM 214 NH1 ARG A 14 -0.491 14.418 -2.747 1.00 0.00 N ATOM 215 NH2 ARG A 14 -2.701 14.009 -2.992 1.00 0.00 N ATOM 0 H ARG A 14 0.943 8.090 -0.725 1.00 0.00 H new ATOM 0 HA ARG A 14 0.447 10.318 -2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.501 10.444 0.158 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.070 11.037 -0.351 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.921 13.024 -0.625 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.516 12.331 -2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.600 11.405 -1.262 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.183 11.978 0.341 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.120 14.066 -0.306 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.353 14.397 -2.174 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.452 14.780 -3.700 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.584 13.669 -2.610 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.663 14.370 -3.945 1.00 0.00 H new ATOM 229 N SER A 15 2.949 8.442 -2.212 1.00 0.00 N ATOM 230 CA SER A 15 4.339 8.148 -2.661 1.00 0.00 C ATOM 231 C SER A 15 4.547 8.710 -4.068 1.00 0.00 C ATOM 232 O SER A 15 3.635 8.766 -4.868 1.00 0.00 O ATOM 233 CB SER A 15 4.558 6.634 -2.677 1.00 0.00 C ATOM 234 OG SER A 15 4.230 6.124 -3.962 1.00 0.00 O ATOM 0 H SER A 15 2.443 7.651 -1.815 1.00 0.00 H new ATOM 0 HA SER A 15 5.050 8.610 -1.976 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.596 6.403 -2.436 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.940 6.158 -1.916 1.00 0.00 H new ATOM 0 HG SER A 15 4.216 5.145 -3.932 1.00 0.00 H new ATOM 240 N TYR A 16 5.746 9.129 -4.377 1.00 0.00 N ATOM 241 CA TYR A 16 6.015 9.687 -5.733 1.00 0.00 C ATOM 242 C TYR A 16 7.211 8.964 -6.352 1.00 0.00 C ATOM 243 O TYR A 16 8.345 9.173 -5.967 1.00 0.00 O ATOM 244 CB TYR A 16 6.325 11.181 -5.617 1.00 0.00 C ATOM 245 CG TYR A 16 7.419 11.393 -4.598 1.00 0.00 C ATOM 246 CD1 TYR A 16 7.139 11.262 -3.232 1.00 0.00 C ATOM 247 CD2 TYR A 16 8.713 11.720 -5.019 1.00 0.00 C ATOM 248 CE1 TYR A 16 8.153 11.458 -2.287 1.00 0.00 C ATOM 249 CE2 TYR A 16 9.727 11.915 -4.075 1.00 0.00 C ATOM 250 CZ TYR A 16 9.447 11.785 -2.709 1.00 0.00 C ATOM 251 OH TYR A 16 10.448 11.978 -1.779 1.00 0.00 O ATOM 0 H TYR A 16 6.549 9.109 -3.749 1.00 0.00 H new ATOM 0 HA TYR A 16 5.138 9.546 -6.365 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.634 11.575 -6.585 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.429 11.727 -5.322 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.140 11.010 -2.908 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.929 11.822 -6.072 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.937 11.357 -1.234 1.00 0.00 H new ATOM 0 HE2 TYR A 16 10.726 12.166 -4.400 1.00 0.00 H new ATOM 0 HH TYR A 16 11.285 12.197 -2.240 1.00 0.00 H new ATOM 261 N GLY A 17 6.969 8.108 -7.309 1.00 0.00 N ATOM 262 CA GLY A 17 8.093 7.367 -7.952 1.00 0.00 C ATOM 263 C GLY A 17 8.219 5.985 -7.307 1.00 0.00 C ATOM 264 O GLY A 17 9.295 5.424 -7.227 1.00 0.00 O ATOM 0 H GLY A 17 6.042 7.890 -7.673 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.913 7.267 -9.022 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.024 7.922 -7.836 1.00 0.00 H new ATOM 268 N LEU A 18 7.127 5.436 -6.849 1.00 0.00 N ATOM 269 CA LEU A 18 7.176 4.090 -6.207 1.00 0.00 C ATOM 270 C LEU A 18 8.401 3.999 -5.288 1.00 0.00 C ATOM 271 O LEU A 18 9.247 3.148 -5.476 1.00 0.00 O ATOM 272 CB LEU A 18 7.274 3.011 -7.287 1.00 0.00 C ATOM 273 CG LEU A 18 6.665 1.709 -6.765 1.00 0.00 C ATOM 274 CD1 LEU A 18 5.398 1.381 -7.558 1.00 0.00 C ATOM 275 CD2 LEU A 18 7.675 0.573 -6.929 1.00 0.00 C ATOM 0 H LEU A 18 6.201 5.862 -6.891 1.00 0.00 H new ATOM 0 HA LEU A 18 6.270 3.940 -5.620 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.751 3.334 -8.187 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.316 2.852 -7.564 1.00 0.00 H new ATOM 0 HG LEU A 18 6.413 1.825 -5.711 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.965 0.453 -7.185 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.677 2.190 -7.442 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.648 1.266 -8.613 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.242 -0.356 -6.557 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.927 0.459 -7.983 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.578 0.804 -6.363 1.00 0.00 H new ATOM 287 N PRO A 19 8.457 4.878 -4.320 1.00 0.00 N ATOM 288 CA PRO A 19 9.566 4.921 -3.353 1.00 0.00 C ATOM 289 C PRO A 19 9.391 3.833 -2.290 1.00 0.00 C ATOM 290 O PRO A 19 10.218 2.956 -2.139 1.00 0.00 O ATOM 291 CB PRO A 19 9.445 6.314 -2.730 1.00 0.00 C ATOM 292 CG PRO A 19 7.978 6.759 -2.941 1.00 0.00 C ATOM 293 CD PRO A 19 7.420 5.911 -4.098 1.00 0.00 C ATOM 0 HA PRO A 19 10.540 4.746 -3.810 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.695 6.288 -1.669 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.135 7.013 -3.203 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.393 6.608 -2.034 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.926 7.821 -3.180 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.461 5.464 -3.838 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.259 6.513 -4.992 1.00 0.00 H new ATOM 301 N THR A 20 8.317 3.885 -1.549 1.00 0.00 N ATOM 302 CA THR A 20 8.085 2.857 -0.495 1.00 0.00 C ATOM 303 C THR A 20 7.939 1.479 -1.149 1.00 0.00 C ATOM 304 O THR A 20 8.285 1.287 -2.297 1.00 0.00 O ATOM 305 CB THR A 20 6.811 3.208 0.282 1.00 0.00 C ATOM 306 OG1 THR A 20 6.792 2.487 1.507 1.00 0.00 O ATOM 307 CG2 THR A 20 5.578 2.842 -0.550 1.00 0.00 C ATOM 0 H THR A 20 7.590 4.596 -1.629 1.00 0.00 H new ATOM 0 HA THR A 20 8.930 2.836 0.193 1.00 0.00 H new ATOM 0 HB THR A 20 6.797 4.278 0.489 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.979 2.711 2.006 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.675 3.094 0.007 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.593 3.399 -1.487 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.587 1.773 -0.763 1.00 0.00 H new ATOM 315 N ILE A 21 7.433 0.517 -0.426 1.00 0.00 N ATOM 316 CA ILE A 21 7.269 -0.846 -1.008 1.00 0.00 C ATOM 317 C ILE A 21 5.801 -1.275 -0.894 1.00 0.00 C ATOM 318 O ILE A 21 5.374 -1.738 0.142 1.00 0.00 O ATOM 319 CB ILE A 21 8.152 -1.834 -0.242 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.623 -1.527 -0.532 1.00 0.00 C ATOM 321 CG2 ILE A 21 7.831 -3.260 -0.691 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.368 -1.307 0.786 1.00 0.00 C ATOM 0 H ILE A 21 7.126 0.616 0.542 1.00 0.00 H new ATOM 0 HA ILE A 21 7.563 -0.834 -2.058 1.00 0.00 H new ATOM 0 HB ILE A 21 7.962 -1.740 0.827 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.075 -2.351 -1.085 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.703 -0.640 -1.160 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.460 -3.964 -0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.782 -3.478 -0.488 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.022 -3.356 -1.760 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.416 -1.088 0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.921 -0.469 1.321 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.299 -2.207 1.398 1.00 0.00 H new ATOM 334 N PRO A 22 5.072 -1.108 -1.971 1.00 0.00 N ATOM 335 CA PRO A 22 3.645 -1.471 -2.025 1.00 0.00 C ATOM 336 C PRO A 22 3.484 -2.986 -2.174 1.00 0.00 C ATOM 337 O PRO A 22 4.380 -3.675 -2.620 1.00 0.00 O ATOM 338 CB PRO A 22 3.135 -0.738 -3.270 1.00 0.00 C ATOM 339 CG PRO A 22 4.374 -0.475 -4.158 1.00 0.00 C ATOM 340 CD PRO A 22 5.601 -0.544 -3.229 1.00 0.00 C ATOM 0 HA PRO A 22 3.097 -1.197 -1.123 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.397 -1.340 -3.801 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.647 0.198 -2.997 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.447 -1.218 -4.952 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.306 0.501 -4.639 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.384 -1.175 -3.650 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.037 0.443 -3.071 1.00 0.00 H new ATOM 348 N CYS A 23 2.346 -3.511 -1.806 1.00 0.00 N ATOM 349 CA CYS A 23 2.129 -4.980 -1.925 1.00 0.00 C ATOM 350 C CYS A 23 2.655 -5.471 -3.276 1.00 0.00 C ATOM 351 O CYS A 23 2.732 -4.725 -4.230 1.00 0.00 O ATOM 352 CB CYS A 23 0.633 -5.284 -1.820 1.00 0.00 C ATOM 353 SG CYS A 23 0.043 -4.849 -0.166 1.00 0.00 S ATOM 0 H CYS A 23 1.558 -2.985 -1.428 1.00 0.00 H new ATOM 0 HA CYS A 23 2.663 -5.490 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.083 -4.721 -2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.451 -6.341 -2.016 1.00 0.00 H new ATOM 358 N CYS A 24 3.017 -6.722 -3.363 1.00 0.00 N ATOM 359 CA CYS A 24 3.536 -7.259 -4.652 1.00 0.00 C ATOM 360 C CYS A 24 2.512 -7.010 -5.759 1.00 0.00 C ATOM 361 O CYS A 24 1.374 -6.671 -5.501 1.00 0.00 O ATOM 362 CB CYS A 24 3.779 -8.765 -4.515 1.00 0.00 C ATOM 363 SG CYS A 24 4.849 -9.079 -3.088 1.00 0.00 S ATOM 0 H CYS A 24 2.976 -7.395 -2.597 1.00 0.00 H new ATOM 0 HA CYS A 24 4.471 -6.759 -4.903 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.830 -9.287 -4.393 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.242 -9.153 -5.422 1.00 0.00 H new ATOM 368 N ARG A 25 2.907 -7.171 -6.993 1.00 0.00 N ATOM 369 CA ARG A 25 1.954 -6.942 -8.114 1.00 0.00 C ATOM 370 C ARG A 25 0.715 -7.818 -7.917 1.00 0.00 C ATOM 371 O ARG A 25 0.796 -8.924 -7.422 1.00 0.00 O ATOM 372 CB ARG A 25 2.631 -7.307 -9.438 1.00 0.00 C ATOM 373 CG ARG A 25 1.746 -6.862 -10.605 1.00 0.00 C ATOM 374 CD ARG A 25 1.490 -5.358 -10.509 1.00 0.00 C ATOM 375 NE ARG A 25 1.371 -4.789 -11.880 1.00 0.00 N ATOM 376 CZ ARG A 25 2.319 -4.991 -12.755 1.00 0.00 C ATOM 377 NH1 ARG A 25 3.497 -4.457 -12.578 1.00 0.00 N ATOM 378 NH2 ARG A 25 2.087 -5.725 -13.809 1.00 0.00 N ATOM 0 H ARG A 25 3.847 -7.451 -7.272 1.00 0.00 H new ATOM 0 HA ARG A 25 1.658 -5.893 -8.132 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.607 -6.826 -9.504 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.802 -8.382 -9.487 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.230 -7.099 -11.553 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.801 -7.404 -10.585 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.577 -5.168 -9.944 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.304 -4.873 -9.971 1.00 0.00 H new ATOM 0 HE ARG A 25 0.549 -4.242 -12.136 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.678 -3.881 -11.756 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.237 -4.615 -13.262 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.166 -6.140 -13.949 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.827 -5.883 -14.493 1.00 0.00 H new ATOM 392 N GLY A 26 -0.432 -7.332 -8.304 1.00 0.00 N ATOM 393 CA GLY A 26 -1.677 -8.141 -8.140 1.00 0.00 C ATOM 394 C GLY A 26 -2.539 -7.531 -7.034 1.00 0.00 C ATOM 395 O GLY A 26 -3.753 -7.548 -7.103 1.00 0.00 O ATOM 0 H GLY A 26 -0.563 -6.413 -8.726 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.233 -8.166 -9.077 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.424 -9.172 -7.892 1.00 0.00 H new ATOM 399 N LEU A 27 -1.924 -6.992 -6.019 1.00 0.00 N ATOM 400 CA LEU A 27 -2.712 -6.382 -4.913 1.00 0.00 C ATOM 401 C LEU A 27 -3.038 -4.929 -5.266 1.00 0.00 C ATOM 402 O LEU A 27 -2.495 -4.371 -6.198 1.00 0.00 O ATOM 403 CB LEU A 27 -1.896 -6.425 -3.619 1.00 0.00 C ATOM 404 CG LEU A 27 -2.284 -7.667 -2.814 1.00 0.00 C ATOM 405 CD1 LEU A 27 -1.093 -8.126 -1.972 1.00 0.00 C ATOM 406 CD2 LEU A 27 -3.460 -7.332 -1.894 1.00 0.00 C ATOM 0 H LEU A 27 -0.911 -6.948 -5.908 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.638 -6.940 -4.773 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.831 -6.445 -3.849 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.078 -5.525 -3.031 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.572 -8.465 -3.498 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.372 -9.011 -1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.256 -8.366 -2.627 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.802 -7.328 -1.289 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -3.737 -8.217 -1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.172 -6.532 -1.212 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.310 -7.008 -2.494 1.00 0.00 H new ATOM 418 N THR A 28 -3.924 -4.311 -4.534 1.00 0.00 N ATOM 419 CA THR A 28 -4.283 -2.897 -4.838 1.00 0.00 C ATOM 420 C THR A 28 -4.335 -2.084 -3.542 1.00 0.00 C ATOM 421 O THR A 28 -4.880 -2.517 -2.547 1.00 0.00 O ATOM 422 CB THR A 28 -5.653 -2.855 -5.520 1.00 0.00 C ATOM 423 OG1 THR A 28 -5.930 -4.124 -6.097 1.00 0.00 O ATOM 424 CG2 THR A 28 -5.651 -1.784 -6.612 1.00 0.00 C ATOM 0 H THR A 28 -4.414 -4.723 -3.740 1.00 0.00 H new ATOM 0 HA THR A 28 -3.530 -2.470 -5.500 1.00 0.00 H new ATOM 0 HB THR A 28 -6.419 -2.615 -4.783 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.807 -4.101 -6.533 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.627 -1.756 -7.096 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.438 -0.812 -6.168 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.886 -2.020 -7.352 1.00 0.00 H new ATOM 432 N CYS A 29 -3.776 -0.905 -3.552 1.00 0.00 N ATOM 433 CA CYS A 29 -3.795 -0.058 -2.325 1.00 0.00 C ATOM 434 C CYS A 29 -5.045 0.825 -2.346 1.00 0.00 C ATOM 435 O CYS A 29 -5.497 1.247 -3.391 1.00 0.00 O ATOM 436 CB CYS A 29 -2.544 0.823 -2.296 1.00 0.00 C ATOM 437 SG CYS A 29 -2.704 2.064 -0.987 1.00 0.00 S ATOM 0 H CYS A 29 -3.306 -0.491 -4.357 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.810 -0.692 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.659 0.210 -2.123 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.409 1.313 -3.261 1.00 0.00 H new ATOM 442 N ARG A 30 -5.606 1.106 -1.203 1.00 0.00 N ATOM 443 CA ARG A 30 -6.829 1.959 -1.170 1.00 0.00 C ATOM 444 C ARG A 30 -6.819 2.829 0.086 1.00 0.00 C ATOM 445 O ARG A 30 -6.534 2.366 1.173 1.00 0.00 O ATOM 446 CB ARG A 30 -8.073 1.067 -1.157 1.00 0.00 C ATOM 447 CG ARG A 30 -9.126 1.643 -2.108 1.00 0.00 C ATOM 448 CD ARG A 30 -10.424 0.845 -1.973 1.00 0.00 C ATOM 449 NE ARG A 30 -11.338 1.192 -3.099 1.00 0.00 N ATOM 450 CZ ARG A 30 -11.840 2.392 -3.185 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.970 2.673 -2.594 1.00 0.00 N ATOM 452 NH2 ARG A 30 -11.214 3.313 -3.863 1.00 0.00 N ATOM 0 H ARG A 30 -5.273 0.784 -0.294 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.844 2.598 -2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.810 0.054 -1.460 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.477 1.003 -0.147 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.306 2.693 -1.876 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.766 1.601 -3.136 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.209 -0.224 -1.980 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.903 1.067 -1.019 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.570 0.490 -3.802 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.461 1.953 -2.064 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.361 3.612 -2.662 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.332 3.094 -4.326 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.607 4.252 -3.931 1.00 0.00 H new ATOM 466 N SER A 31 -7.131 4.088 -0.052 1.00 0.00 N ATOM 467 CA SER A 31 -7.146 4.985 1.137 1.00 0.00 C ATOM 468 C SER A 31 -8.548 4.982 1.752 1.00 0.00 C ATOM 469 O SER A 31 -9.540 4.895 1.056 1.00 0.00 O ATOM 470 CB SER A 31 -6.777 6.407 0.711 1.00 0.00 C ATOM 471 OG SER A 31 -7.477 7.337 1.524 1.00 0.00 O ATOM 0 H SER A 31 -7.376 4.534 -0.936 1.00 0.00 H new ATOM 0 HA SER A 31 -6.423 4.631 1.872 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.702 6.560 0.806 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.029 6.562 -0.338 1.00 0.00 H new ATOM 0 HG SER A 31 -7.986 7.951 0.955 1.00 0.00 H new ATOM 477 N TYR A 32 -8.638 5.070 3.049 1.00 0.00 N ATOM 478 CA TYR A 32 -9.977 5.066 3.706 1.00 0.00 C ATOM 479 C TYR A 32 -10.910 6.040 2.982 1.00 0.00 C ATOM 480 O TYR A 32 -11.929 5.652 2.443 1.00 0.00 O ATOM 481 CB TYR A 32 -9.830 5.492 5.167 1.00 0.00 C ATOM 482 CG TYR A 32 -8.675 4.749 5.797 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.419 3.421 5.435 1.00 0.00 C ATOM 484 CD2 TYR A 32 -7.865 5.389 6.741 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.350 2.733 6.018 1.00 0.00 C ATOM 486 CE2 TYR A 32 -6.794 4.699 7.325 1.00 0.00 C ATOM 487 CZ TYR A 32 -6.536 3.371 6.964 1.00 0.00 C ATOM 488 OH TYR A 32 -5.482 2.693 7.540 1.00 0.00 O ATOM 0 H TYR A 32 -7.843 5.145 3.684 1.00 0.00 H new ATOM 0 HA TYR A 32 -10.398 4.062 3.660 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.661 6.567 5.228 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.751 5.283 5.712 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.046 2.929 4.707 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -8.065 6.413 7.019 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.151 1.709 5.739 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.167 5.192 8.054 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.021 3.282 8.173 1.00 0.00 H new ATOM 498 N PHE A 33 -10.575 7.300 2.970 1.00 0.00 N ATOM 499 CA PHE A 33 -11.448 8.297 2.285 1.00 0.00 C ATOM 500 C PHE A 33 -10.717 8.871 1.067 1.00 0.00 C ATOM 501 O PHE A 33 -9.527 8.690 0.918 1.00 0.00 O ATOM 502 CB PHE A 33 -11.785 9.430 3.258 1.00 0.00 C ATOM 503 CG PHE A 33 -13.243 9.348 3.648 1.00 0.00 C ATOM 504 CD1 PHE A 33 -13.884 8.107 3.705 1.00 0.00 C ATOM 505 CD2 PHE A 33 -13.950 10.517 3.956 1.00 0.00 C ATOM 506 CE1 PHE A 33 -15.235 8.032 4.069 1.00 0.00 C ATOM 507 CE2 PHE A 33 -15.299 10.444 4.321 1.00 0.00 C ATOM 508 CZ PHE A 33 -15.942 9.202 4.377 1.00 0.00 C ATOM 0 H PHE A 33 -9.735 7.683 3.404 1.00 0.00 H new ATOM 0 HA PHE A 33 -12.367 7.810 1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -11.156 9.359 4.146 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.576 10.394 2.795 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -13.338 7.206 3.468 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -13.454 11.475 3.912 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -15.731 7.074 4.112 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -15.844 11.346 4.559 1.00 0.00 H new ATOM 0 HZ PHE A 33 -16.983 9.145 4.658 1.00 0.00 H new ATOM 518 N PRO A 34 -11.462 9.545 0.230 1.00 0.00 N ATOM 519 CA PRO A 34 -10.925 10.165 -0.994 1.00 0.00 C ATOM 520 C PRO A 34 -10.193 11.468 -0.657 1.00 0.00 C ATOM 521 O PRO A 34 -10.788 12.523 -0.582 1.00 0.00 O ATOM 522 CB PRO A 34 -12.175 10.440 -1.835 1.00 0.00 C ATOM 523 CG PRO A 34 -13.364 10.497 -0.846 1.00 0.00 C ATOM 524 CD PRO A 34 -12.914 9.757 0.428 1.00 0.00 C ATOM 0 HA PRO A 34 -10.200 9.537 -1.511 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -12.078 11.379 -2.380 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -12.324 9.655 -2.577 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -13.631 11.529 -0.620 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -14.248 10.026 -1.276 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -13.112 10.347 1.323 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -13.442 8.811 0.547 1.00 0.00 H new ATOM 532 N GLY A 35 -8.906 11.398 -0.453 1.00 0.00 N ATOM 533 CA GLY A 35 -8.137 12.633 -0.121 1.00 0.00 C ATOM 534 C GLY A 35 -7.087 12.307 0.942 1.00 0.00 C ATOM 535 O GLY A 35 -6.011 12.874 0.961 1.00 0.00 O ATOM 0 H GLY A 35 -8.354 10.542 -0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.655 13.026 -1.016 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.811 13.408 0.244 1.00 0.00 H new ATOM 539 N SER A 36 -7.391 11.400 1.825 1.00 0.00 N ATOM 540 CA SER A 36 -6.412 11.035 2.889 1.00 0.00 C ATOM 541 C SER A 36 -5.031 10.830 2.262 1.00 0.00 C ATOM 542 O SER A 36 -4.898 10.667 1.066 1.00 0.00 O ATOM 543 CB SER A 36 -6.861 9.741 3.568 1.00 0.00 C ATOM 544 OG SER A 36 -8.270 9.612 3.447 1.00 0.00 O ATOM 0 H SER A 36 -8.276 10.894 1.858 1.00 0.00 H new ATOM 0 HA SER A 36 -6.360 11.835 3.627 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.365 8.885 3.110 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.574 9.750 4.620 1.00 0.00 H new ATOM 0 HG SER A 36 -8.486 9.166 2.602 1.00 0.00 H new ATOM 550 N THR A 37 -3.998 10.837 3.064 1.00 0.00 N ATOM 551 CA THR A 37 -2.628 10.642 2.512 1.00 0.00 C ATOM 552 C THR A 37 -2.151 9.220 2.817 1.00 0.00 C ATOM 553 O THR A 37 -1.263 8.701 2.170 1.00 0.00 O ATOM 554 CB THR A 37 -1.670 11.648 3.157 1.00 0.00 C ATOM 555 OG1 THR A 37 -1.974 12.955 2.689 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.227 11.294 2.787 1.00 0.00 C ATOM 0 H THR A 37 -4.045 10.969 4.074 1.00 0.00 H new ATOM 0 HA THR A 37 -2.647 10.796 1.433 1.00 0.00 H new ATOM 0 HB THR A 37 -1.783 11.613 4.241 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.363 13.601 3.102 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.453 12.011 3.247 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.005 10.292 3.146 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.111 11.327 1.704 1.00 0.00 H new ATOM 564 N TYR A 38 -2.735 8.586 3.797 1.00 0.00 N ATOM 565 CA TYR A 38 -2.312 7.199 4.142 1.00 0.00 C ATOM 566 C TYR A 38 -3.525 6.268 4.095 1.00 0.00 C ATOM 567 O TYR A 38 -4.648 6.702 3.937 1.00 0.00 O ATOM 568 CB TYR A 38 -1.712 7.183 5.549 1.00 0.00 C ATOM 569 CG TYR A 38 -0.312 6.615 5.496 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.541 6.959 4.442 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.129 5.746 6.500 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.838 6.433 4.393 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.425 5.220 6.451 1.00 0.00 C ATOM 574 CZ TYR A 38 2.279 5.562 5.397 1.00 0.00 C ATOM 575 OH TYR A 38 3.558 5.046 5.349 1.00 0.00 O ATOM 0 H TYR A 38 -3.485 8.968 4.373 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.565 6.859 3.424 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.690 8.193 5.958 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.334 6.583 6.214 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.200 7.629 3.667 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.531 5.481 7.313 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.498 6.699 3.581 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.766 4.550 7.227 1.00 0.00 H new ATOM 0 HH TYR A 38 3.704 4.461 6.121 1.00 0.00 H new ATOM 585 N GLY A 39 -3.308 4.987 4.232 1.00 0.00 N ATOM 586 CA GLY A 39 -4.450 4.027 4.193 1.00 0.00 C ATOM 587 C GLY A 39 -3.938 2.614 4.487 1.00 0.00 C ATOM 588 O GLY A 39 -3.078 2.414 5.320 1.00 0.00 O ATOM 0 H GLY A 39 -2.390 4.564 4.369 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.204 4.312 4.926 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.930 4.055 3.215 1.00 0.00 H new ATOM 592 N ARG A 40 -4.465 1.632 3.806 1.00 0.00 N ATOM 593 CA ARG A 40 -4.007 0.233 4.043 1.00 0.00 C ATOM 594 C ARG A 40 -3.941 -0.512 2.709 1.00 0.00 C ATOM 595 O ARG A 40 -4.619 -0.168 1.761 1.00 0.00 O ATOM 596 CB ARG A 40 -4.996 -0.476 4.972 1.00 0.00 C ATOM 597 CG ARG A 40 -4.718 -0.069 6.421 1.00 0.00 C ATOM 598 CD ARG A 40 -5.036 -1.241 7.351 1.00 0.00 C ATOM 599 NE ARG A 40 -5.387 -0.720 8.701 1.00 0.00 N ATOM 600 CZ ARG A 40 -6.028 -1.478 9.547 1.00 0.00 C ATOM 601 NH1 ARG A 40 -5.685 -2.729 9.693 1.00 0.00 N ATOM 602 NH2 ARG A 40 -7.014 -0.986 10.247 1.00 0.00 N ATOM 0 H ARG A 40 -5.191 1.738 3.098 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.019 0.246 4.504 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.018 -0.215 4.700 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.903 -1.557 4.863 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.674 0.225 6.533 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.324 0.797 6.689 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.863 -1.825 6.948 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.177 -1.909 7.419 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.126 0.230 8.964 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.915 -3.114 9.145 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.187 -3.321 10.355 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.283 -0.009 10.132 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.515 -1.579 10.909 1.00 0.00 H new ATOM 616 N CYS A 41 -3.129 -1.530 2.625 1.00 0.00 N ATOM 617 CA CYS A 41 -3.023 -2.292 1.350 1.00 0.00 C ATOM 618 C CYS A 41 -3.785 -3.612 1.481 1.00 0.00 C ATOM 619 O CYS A 41 -3.587 -4.364 2.415 1.00 0.00 O ATOM 620 CB CYS A 41 -1.553 -2.582 1.048 1.00 0.00 C ATOM 621 SG CYS A 41 -1.427 -3.506 -0.501 1.00 0.00 S ATOM 0 H CYS A 41 -2.535 -1.866 3.383 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.451 -1.703 0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.995 -1.649 0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.109 -3.155 1.863 1.00 0.00 H new ATOM 626 N GLN A 42 -4.657 -3.897 0.553 1.00 0.00 N ATOM 627 CA GLN A 42 -5.431 -5.168 0.624 1.00 0.00 C ATOM 628 C GLN A 42 -5.767 -5.639 -0.792 1.00 0.00 C ATOM 629 O GLN A 42 -5.421 -5.003 -1.767 1.00 0.00 O ATOM 630 CB GLN A 42 -6.730 -4.934 1.404 1.00 0.00 C ATOM 631 CG GLN A 42 -7.336 -3.591 0.994 1.00 0.00 C ATOM 632 CD GLN A 42 -8.552 -3.292 1.873 1.00 0.00 C ATOM 633 OE1 GLN A 42 -8.826 -4.007 2.816 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.299 -2.256 1.600 1.00 0.00 N ATOM 0 H GLN A 42 -4.867 -3.305 -0.251 1.00 0.00 H new ATOM 0 HA GLN A 42 -4.835 -5.928 1.130 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.436 -5.740 1.205 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -6.530 -4.943 2.475 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -6.595 -2.798 1.098 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.630 -3.617 -0.055 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.069 -1.656 0.808 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.113 -2.047 2.179 1.00 0.00 H new ATOM 643 N ARG A 43 -6.437 -6.754 -0.911 1.00 0.00 N ATOM 644 CA ARG A 43 -6.792 -7.268 -2.265 1.00 0.00 C ATOM 645 C ARG A 43 -8.100 -6.622 -2.728 1.00 0.00 C ATOM 646 O ARG A 43 -8.998 -7.288 -3.201 1.00 0.00 O ATOM 647 CB ARG A 43 -6.965 -8.786 -2.202 1.00 0.00 C ATOM 648 CG ARG A 43 -6.060 -9.448 -3.243 1.00 0.00 C ATOM 649 CD ARG A 43 -6.381 -8.889 -4.629 1.00 0.00 C ATOM 650 NE ARG A 43 -7.607 -9.548 -5.157 1.00 0.00 N ATOM 651 CZ ARG A 43 -7.542 -10.285 -6.233 1.00 0.00 C ATOM 652 NH1 ARG A 43 -7.678 -9.737 -7.408 1.00 0.00 N ATOM 653 NH2 ARG A 43 -7.337 -11.570 -6.131 1.00 0.00 N ATOM 0 H ARG A 43 -6.753 -7.330 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.997 -7.022 -2.969 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.716 -9.150 -1.205 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -8.006 -9.052 -2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.013 -9.265 -2.999 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -6.206 -10.528 -3.232 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.530 -7.811 -4.573 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.543 -9.060 -5.305 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.499 -9.424 -4.678 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.835 -8.732 -7.487 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.627 -10.313 -8.248 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.228 -11.998 -5.211 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.286 -12.147 -6.971 1.00 0.00 H new ATOM 667 N TYR A 44 -8.213 -5.329 -2.596 1.00 0.00 N ATOM 668 CA TYR A 44 -9.463 -4.645 -3.032 1.00 0.00 C ATOM 669 C TYR A 44 -10.659 -5.254 -2.302 1.00 0.00 C ATOM 670 O TYR A 44 -10.893 -4.874 -1.165 1.00 0.00 O ATOM 671 CB TYR A 44 -9.642 -4.819 -4.540 1.00 0.00 C ATOM 672 CG TYR A 44 -10.983 -4.261 -4.955 1.00 0.00 C ATOM 673 CD1 TYR A 44 -11.165 -2.875 -5.038 1.00 0.00 C ATOM 674 CD2 TYR A 44 -12.039 -5.127 -5.254 1.00 0.00 C ATOM 675 CE1 TYR A 44 -12.407 -2.356 -5.422 1.00 0.00 C ATOM 676 CE2 TYR A 44 -13.282 -4.608 -5.639 1.00 0.00 C ATOM 677 CZ TYR A 44 -13.466 -3.223 -5.722 1.00 0.00 C ATOM 678 OH TYR A 44 -14.690 -2.711 -6.099 1.00 0.00 O ATOM 679 OXT TYR A 44 -11.326 -6.088 -2.892 1.00 0.00 O ATOM 0 H TYR A 44 -7.496 -4.718 -2.206 1.00 0.00 H new ATOM 0 HA TYR A 44 -9.396 -3.583 -2.796 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -8.842 -4.306 -5.074 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.577 -5.874 -4.805 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -10.348 -2.207 -4.806 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -11.897 -6.196 -5.188 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -12.549 -1.287 -5.487 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -14.098 -5.276 -5.872 1.00 0.00 H new ATOM 0 HH TYR A 44 -15.313 -3.447 -6.272 1.00 0.00 H new