USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 323 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 33 LYS NZ :NH3+ -165:sc= 0 (180deg=0) USER MOD Set 1.2: A 44 TYR OH : rot 90:sc= 0.0409 USER MOD Single : A 1 LYS N :NH3+ 174:sc=-0.00246 (180deg=-0.0209) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 171:sc= 0.153 USER MOD Single : A 6 ASN : amide:sc= 0.0429 K(o=0.043,f=-5.6!) USER MOD Single : A 7 THR OG1 : rot 92:sc= 0.0531 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 30:sc= -1.89 USER MOD Single : A 14 ASN : amide:sc= -2.64! C(o=-2.6!,f=-4.1!) USER MOD Single : A 15 THR OG1 : rot 180:sc= -1 USER MOD Single : A 22 SER OG : rot 180:sc= 0.308 USER MOD Single : A 24 GLN : amide:sc= -0.231 K(o=-0.23,f=-2.6!) USER MOD Single : A 28 SER OG : rot -30:sc= 0.199 USER MOD Single : A 30 SER OG : rot 91:sc= 0.8 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0635 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.684 4.422 5.567 1.00 0.00 N ATOM 2 CA LYS A 1 1.607 4.111 4.450 1.00 0.00 C ATOM 3 C LYS A 1 1.661 2.613 4.167 1.00 0.00 C ATOM 4 O LYS A 1 1.047 1.818 4.878 1.00 0.00 O ATOM 5 CB LYS A 1 3.002 4.626 4.821 1.00 0.00 C ATOM 6 CG LYS A 1 3.609 3.924 6.021 1.00 0.00 C ATOM 7 CD LYS A 1 3.471 4.753 7.288 1.00 0.00 C ATOM 8 CE LYS A 1 3.357 3.878 8.521 1.00 0.00 C ATOM 9 NZ LYS A 1 2.394 4.434 9.512 1.00 0.00 N ATOM 0 H1 LYS A 1 0.748 5.434 5.799 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.291 4.192 5.286 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.946 3.858 6.401 1.00 0.00 H new ATOM 0 HA LYS A 1 1.246 4.598 3.544 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.665 4.503 3.965 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.943 5.695 5.027 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.122 2.959 6.163 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.663 3.724 5.830 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.334 5.412 7.388 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.590 5.391 7.212 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.038 2.878 8.228 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.338 3.777 8.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.346 3.806 10.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.711 5.378 9.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.452 4.507 9.077 1.00 0.00 H new ATOM 25 N SER A 2 2.392 2.246 3.124 1.00 0.00 N ATOM 26 CA SER A 2 2.533 0.851 2.738 1.00 0.00 C ATOM 27 C SER A 2 3.775 0.645 1.885 1.00 0.00 C ATOM 28 O SER A 2 4.334 1.602 1.349 1.00 0.00 O ATOM 29 CB SER A 2 1.287 0.381 1.976 1.00 0.00 C ATOM 30 OG SER A 2 0.897 1.326 1.002 1.00 0.00 O ATOM 0 H SER A 2 2.899 2.900 2.527 1.00 0.00 H new ATOM 0 HA SER A 2 2.639 0.258 3.646 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.491 -0.576 1.496 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.468 0.219 2.677 1.00 0.00 H new ATOM 0 HG SER A 2 0.196 0.941 0.435 1.00 0.00 H new ATOM 36 N CYS A 3 4.209 -0.546 1.756 1.00 0.00 N ATOM 37 CA CYS A 3 5.393 -0.843 0.976 1.00 0.00 C ATOM 38 C CYS A 3 5.012 -1.249 -0.363 1.00 0.00 C ATOM 39 O CYS A 3 4.867 -2.432 -0.665 1.00 0.00 O ATOM 40 CB CYS A 3 6.186 -1.969 1.647 1.00 0.00 C ATOM 41 SG CYS A 3 7.738 -1.422 2.422 1.00 0.00 S ATOM 0 H CYS A 3 3.768 -1.362 2.181 1.00 0.00 H new ATOM 0 HA CYS A 3 6.014 0.051 0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.559 -2.439 2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.413 -2.733 0.903 1.00 0.00 H new ATOM 46 N CYS A 4 4.856 -0.281 -1.240 1.00 0.00 N ATOM 47 CA CYS A 4 4.501 -0.510 -2.625 1.00 0.00 C ATOM 48 C CYS A 4 5.738 -0.517 -3.518 1.00 0.00 C ATOM 49 O CYS A 4 6.679 0.152 -3.282 1.00 0.00 O ATOM 50 CB CYS A 4 3.501 0.460 -3.123 1.00 0.00 C ATOM 51 SG CYS A 4 1.794 0.202 -2.544 1.00 0.00 S ATOM 0 H CYS A 4 4.974 0.705 -1.007 1.00 0.00 H new ATOM 0 HA CYS A 4 4.038 -1.496 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.817 1.462 -2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.504 0.430 -4.213 1.00 0.00 H new ATOM 56 N PRO A 5 5.752 -1.368 -4.556 1.00 0.00 N ATOM 57 CA PRO A 5 6.889 -1.465 -5.482 1.00 0.00 C ATOM 58 C PRO A 5 7.104 -0.176 -6.273 1.00 0.00 C ATOM 59 O PRO A 5 8.214 0.046 -6.708 1.00 0.00 O ATOM 60 CB PRO A 5 6.494 -2.606 -6.423 1.00 0.00 C ATOM 61 CG PRO A 5 5.009 -2.698 -6.323 1.00 0.00 C ATOM 62 CD PRO A 5 4.664 -2.301 -4.914 1.00 0.00 C ATOM 0 HA PRO A 5 7.826 -1.638 -4.953 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.808 -2.399 -7.446 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.967 -3.542 -6.127 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.528 -2.037 -7.044 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.665 -3.710 -6.539 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.687 -1.822 -4.857 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.636 -3.163 -4.247 1.00 0.00 H new ATOM 70 N ASN A 6 6.028 0.498 -6.463 1.00 0.00 N ATOM 71 CA ASN A 6 6.103 1.758 -7.207 1.00 0.00 C ATOM 72 C ASN A 6 5.016 2.724 -6.745 1.00 0.00 C ATOM 73 O ASN A 6 3.937 2.312 -6.339 1.00 0.00 O ATOM 74 CB ASN A 6 5.967 1.492 -8.703 1.00 0.00 C ATOM 75 CG ASN A 6 4.713 0.707 -9.044 1.00 0.00 C ATOM 76 OD1 ASN A 6 3.769 0.658 -8.258 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.698 0.136 -10.211 1.00 0.00 N ATOM 0 H ASN A 6 5.099 0.232 -6.136 1.00 0.00 H new ATOM 0 HA ASN A 6 7.074 2.215 -7.013 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.953 2.442 -9.238 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.841 0.943 -9.052 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.875 -0.384 -10.514 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.510 0.208 -10.825 1.00 0.00 H new ATOM 84 N THR A 7 5.317 4.018 -6.826 1.00 0.00 N ATOM 85 CA THR A 7 4.368 5.048 -6.424 1.00 0.00 C ATOM 86 C THR A 7 2.994 4.821 -7.062 1.00 0.00 C ATOM 87 O THR A 7 1.970 5.249 -6.526 1.00 0.00 O ATOM 88 CB THR A 7 4.890 6.434 -6.809 1.00 0.00 C ATOM 89 OG1 THR A 7 6.288 6.519 -6.594 1.00 0.00 O ATOM 90 CG2 THR A 7 4.246 7.562 -6.027 1.00 0.00 C ATOM 0 H THR A 7 6.210 4.376 -7.166 1.00 0.00 H new ATOM 0 HA THR A 7 4.259 4.990 -5.341 1.00 0.00 H new ATOM 0 HB THR A 7 4.637 6.551 -7.863 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.761 6.271 -7.416 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.664 8.515 -6.352 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.170 7.559 -6.203 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.440 7.425 -4.963 1.00 0.00 H new ATOM 98 N THR A 8 2.988 4.139 -8.198 1.00 0.00 N ATOM 99 CA THR A 8 1.752 3.844 -8.902 1.00 0.00 C ATOM 100 C THR A 8 0.881 2.915 -8.072 1.00 0.00 C ATOM 101 O THR A 8 -0.243 3.125 -7.947 1.00 0.00 O ATOM 102 CB THR A 8 2.050 3.208 -10.261 1.00 0.00 C ATOM 103 OG1 THR A 8 3.002 3.971 -10.977 1.00 0.00 O ATOM 104 CG2 THR A 8 0.824 3.064 -11.133 1.00 0.00 C ATOM 0 H THR A 8 3.828 3.780 -8.651 1.00 0.00 H new ATOM 0 HA THR A 8 1.216 4.779 -9.063 1.00 0.00 H new ATOM 0 HB THR A 8 2.435 2.214 -10.036 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.179 3.545 -11.842 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.104 2.607 -12.082 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.091 2.434 -10.629 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.392 4.047 -11.318 1.00 0.00 H new ATOM 112 N GLY A 9 1.507 1.896 -7.491 1.00 0.00 N ATOM 113 CA GLY A 9 0.771 0.958 -6.667 1.00 0.00 C ATOM 114 C GLY A 9 0.076 1.649 -5.526 1.00 0.00 C ATOM 115 O GLY A 9 -1.004 1.339 -5.217 1.00 0.00 O ATOM 0 H GLY A 9 2.505 1.705 -7.576 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.036 0.435 -7.278 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.454 0.204 -6.275 1.00 0.00 H new ATOM 119 N ARG A 10 0.754 2.595 -4.898 1.00 0.00 N ATOM 120 CA ARG A 10 0.194 3.346 -3.799 1.00 0.00 C ATOM 121 C ARG A 10 -1.004 4.055 -4.266 1.00 0.00 C ATOM 122 O ARG A 10 -1.907 4.340 -3.470 1.00 0.00 O ATOM 123 CB ARG A 10 1.184 4.349 -3.239 1.00 0.00 C ATOM 124 CG ARG A 10 1.401 4.203 -1.743 1.00 0.00 C ATOM 125 CD ARG A 10 1.224 5.532 -1.024 1.00 0.00 C ATOM 126 NE ARG A 10 2.014 6.587 -1.656 1.00 0.00 N ATOM 127 CZ ARG A 10 2.159 7.804 -1.145 1.00 0.00 C ATOM 128 NH1 ARG A 10 1.580 8.124 0.000 1.00 0.00 N ATOM 129 NH2 ARG A 10 2.893 8.708 -1.785 1.00 0.00 N ATOM 0 H ARG A 10 1.709 2.860 -5.140 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.058 2.646 -3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.139 4.232 -3.751 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.829 5.358 -3.452 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.697 3.474 -1.341 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.403 3.817 -1.555 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.171 5.812 -1.027 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.523 5.426 0.019 1.00 0.00 H new ATOM 0 HE ARG A 10 2.480 6.377 -2.539 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.017 7.434 0.497 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.696 9.061 0.386 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.344 8.467 -2.667 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.005 9.643 -1.394 1.00 0.00 H new ATOM 143 N ASN A 11 -1.081 4.313 -5.571 1.00 0.00 N ATOM 144 CA ASN A 11 -2.249 4.973 -6.140 1.00 0.00 C ATOM 145 C ASN A 11 -3.451 4.051 -5.999 1.00 0.00 C ATOM 146 O ASN A 11 -4.512 4.467 -5.524 1.00 0.00 O ATOM 147 CB ASN A 11 -2.007 5.296 -7.618 1.00 0.00 C ATOM 148 CG ASN A 11 -2.558 6.657 -8.003 1.00 0.00 C ATOM 149 OD1 ASN A 11 -3.755 6.807 -8.260 1.00 0.00 O ATOM 150 ND2 ASN A 11 -1.687 7.658 -8.045 1.00 0.00 N ATOM 0 H ASN A 11 -0.354 4.077 -6.247 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.436 5.907 -5.610 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.937 5.267 -7.824 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.472 4.529 -8.237 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.999 8.596 -8.297 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.705 7.489 -7.825 1.00 0.00 H new ATOM 157 N ILE A 12 -3.266 2.798 -6.383 1.00 0.00 N ATOM 158 CA ILE A 12 -4.319 1.803 -6.274 1.00 0.00 C ATOM 159 C ILE A 12 -4.713 1.629 -4.816 1.00 0.00 C ATOM 160 O ILE A 12 -5.891 1.644 -4.467 1.00 0.00 O ATOM 161 CB ILE A 12 -3.857 0.461 -6.821 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.315 0.616 -8.243 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.999 -0.481 -6.791 1.00 0.00 C ATOM 164 CD1 ILE A 12 -2.114 -0.190 -8.532 1.00 0.00 C ATOM 0 H ILE A 12 -2.392 2.446 -6.774 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.173 2.149 -6.856 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.048 0.071 -6.204 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.099 0.342 -8.949 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.082 1.667 -8.417 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.683 -1.449 -7.181 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.346 -0.599 -5.765 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.810 -0.090 -7.406 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.799 -0.018 -9.561 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.311 0.098 -7.854 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.343 -1.247 -8.394 1.00 0.00 H new ATOM 176 N TYR A 13 -3.702 1.501 -3.957 1.00 0.00 N ATOM 177 CA TYR A 13 -3.924 1.363 -2.522 1.00 0.00 C ATOM 178 C TYR A 13 -4.831 2.466 -2.024 1.00 0.00 C ATOM 179 O TYR A 13 -5.738 2.247 -1.226 1.00 0.00 O ATOM 180 CB TYR A 13 -2.587 1.423 -1.782 1.00 0.00 C ATOM 181 CG TYR A 13 -2.487 0.471 -0.613 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.281 0.652 0.431 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.603 -0.516 -0.631 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.190 -0.147 1.511 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.514 -1.384 0.358 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.307 -1.186 1.468 1.00 0.00 C ATOM 187 OH TYR A 13 -2.218 -2.048 2.538 1.00 0.00 O ATOM 0 H TYR A 13 -2.720 1.490 -4.233 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.400 0.401 -2.332 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.784 1.203 -2.486 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.427 2.440 -1.424 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.010 1.449 0.416 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.939 -0.612 -1.477 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.798 0.030 2.386 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.839 -2.225 0.300 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.088 -2.104 2.986 1.00 0.00 H new ATOM 197 N ASN A 14 -4.568 3.673 -2.521 1.00 0.00 N ATOM 198 CA ASN A 14 -5.354 4.837 -2.137 1.00 0.00 C ATOM 199 C ASN A 14 -6.772 4.743 -2.694 1.00 0.00 C ATOM 200 O ASN A 14 -7.741 4.925 -1.963 1.00 0.00 O ATOM 201 CB ASN A 14 -4.673 6.123 -2.620 1.00 0.00 C ATOM 202 CG ASN A 14 -4.190 6.985 -1.480 1.00 0.00 C ATOM 203 OD1 ASN A 14 -4.955 7.734 -0.885 1.00 0.00 O ATOM 204 ND2 ASN A 14 -2.898 6.881 -1.170 1.00 0.00 N ATOM 0 H ASN A 14 -3.820 3.867 -3.187 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.417 4.863 -1.049 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.829 5.865 -3.259 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.373 6.693 -3.231 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.509 7.439 -0.410 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.298 6.244 -1.693 1.00 0.00 H new ATOM 211 N THR A 15 -6.889 4.454 -3.985 1.00 0.00 N ATOM 212 CA THR A 15 -8.196 4.330 -4.616 1.00 0.00 C ATOM 213 C THR A 15 -9.050 3.319 -3.859 1.00 0.00 C ATOM 214 O THR A 15 -10.270 3.455 -3.774 1.00 0.00 O ATOM 215 CB THR A 15 -8.043 3.895 -6.070 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.738 4.159 -6.549 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.017 4.586 -7.005 1.00 0.00 C ATOM 0 H THR A 15 -6.099 4.302 -4.612 1.00 0.00 H new ATOM 0 HA THR A 15 -8.689 5.302 -4.590 1.00 0.00 H new ATOM 0 HB THR A 15 -8.250 2.825 -6.068 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.667 3.869 -7.482 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.856 4.233 -8.024 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.038 4.359 -6.699 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.857 5.664 -6.965 1.00 0.00 H new ATOM 225 N CYS A 16 -8.387 2.310 -3.302 1.00 0.00 N ATOM 226 CA CYS A 16 -9.061 1.270 -2.538 1.00 0.00 C ATOM 227 C CYS A 16 -9.393 1.765 -1.132 1.00 0.00 C ATOM 228 O CYS A 16 -10.559 1.824 -0.743 1.00 0.00 O ATOM 229 CB CYS A 16 -8.172 0.057 -2.494 1.00 0.00 C ATOM 230 SG CYS A 16 -8.104 -0.775 -0.888 1.00 0.00 S ATOM 0 H CYS A 16 -7.376 2.192 -3.367 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.004 1.008 -3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.517 -0.656 -3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.162 0.353 -2.777 1.00 0.00 H new ATOM 235 N ARG A 17 -8.363 2.120 -0.382 1.00 0.00 N ATOM 236 CA ARG A 17 -8.548 2.615 0.901 1.00 0.00 C ATOM 237 C ARG A 17 -9.577 3.738 0.943 1.00 0.00 C ATOM 238 O ARG A 17 -10.531 3.686 1.725 1.00 0.00 O ATOM 239 CB ARG A 17 -7.221 3.106 1.463 1.00 0.00 C ATOM 240 CG ARG A 17 -6.615 2.170 2.504 1.00 0.00 C ATOM 241 CD ARG A 17 -6.687 2.767 3.898 1.00 0.00 C ATOM 242 NE ARG A 17 -8.011 3.303 4.200 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.277 4.084 5.249 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.315 4.420 6.093 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.516 4.530 5.442 1.00 0.00 N ATOM 0 H ARG A 17 -7.389 2.059 -0.679 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.931 1.799 1.514 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.513 3.232 0.644 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.367 4.089 1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.142 1.216 2.488 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.576 1.964 2.248 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.430 2.004 4.632 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.946 3.561 3.990 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.779 3.066 3.572 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.364 4.082 5.944 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.524 5.017 6.893 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.257 4.275 4.790 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.724 5.127 6.242 1.00 0.00 H new ATOM 259 N PHE A 18 -9.388 4.729 0.140 1.00 0.00 N ATOM 260 CA PHE A 18 -10.297 5.851 0.069 1.00 0.00 C ATOM 261 C PHE A 18 -11.583 5.433 -0.600 1.00 0.00 C ATOM 262 O PHE A 18 -12.598 6.126 -0.528 1.00 0.00 O ATOM 263 CB PHE A 18 -9.652 7.024 -0.645 1.00 0.00 C ATOM 264 CG PHE A 18 -8.580 7.710 0.116 1.00 0.00 C ATOM 265 CD1 PHE A 18 -7.489 6.998 0.579 1.00 0.00 C ATOM 266 CD2 PHE A 18 -8.658 9.063 0.385 1.00 0.00 C ATOM 267 CE1 PHE A 18 -6.501 7.623 1.283 1.00 0.00 C ATOM 268 CE2 PHE A 18 -7.674 9.696 1.093 1.00 0.00 C ATOM 269 CZ PHE A 18 -6.598 8.976 1.546 1.00 0.00 C ATOM 0 H PHE A 18 -8.594 4.796 -0.497 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.533 6.179 1.081 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.237 6.671 -1.589 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.426 7.752 -0.889 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.418 5.939 0.382 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.508 9.628 0.031 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.647 7.062 1.633 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.744 10.755 1.294 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.822 9.470 2.112 1.00 0.00 H new ATOM 279 N GLY A 19 -11.535 4.288 -1.271 1.00 0.00 N ATOM 280 CA GLY A 19 -12.694 3.797 -1.973 1.00 0.00 C ATOM 281 C GLY A 19 -13.636 3.055 -1.045 1.00 0.00 C ATOM 282 O GLY A 19 -14.836 2.962 -1.309 1.00 0.00 O ATOM 0 H GLY A 19 -10.709 3.693 -1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.221 4.632 -2.435 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.378 3.134 -2.778 1.00 0.00 H new ATOM 286 N GLY A 20 -13.088 2.524 0.018 1.00 0.00 N ATOM 287 CA GLY A 20 -13.889 1.803 0.934 1.00 0.00 C ATOM 288 C GLY A 20 -13.454 0.375 1.070 1.00 0.00 C ATOM 289 O GLY A 20 -14.292 -0.452 1.221 1.00 0.00 O ATOM 0 H GLY A 20 -12.098 2.584 0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.847 2.288 1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.928 1.834 0.607 1.00 0.00 H new ATOM 293 N GLY A 21 -12.148 0.156 1.025 1.00 0.00 N ATOM 294 CA GLY A 21 -11.637 -1.144 1.150 1.00 0.00 C ATOM 295 C GLY A 21 -11.003 -1.408 2.498 1.00 0.00 C ATOM 296 O GLY A 21 -11.413 -0.848 3.514 1.00 0.00 O ATOM 0 H GLY A 21 -11.444 0.884 0.901 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.442 -1.861 0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.897 -1.313 0.368 1.00 0.00 H new ATOM 300 N SER A 22 -9.988 -2.260 2.503 1.00 0.00 N ATOM 301 CA SER A 22 -9.279 -2.607 3.729 1.00 0.00 C ATOM 302 C SER A 22 -7.771 -2.662 3.461 1.00 0.00 C ATOM 303 O SER A 22 -7.267 -1.938 2.606 1.00 0.00 O ATOM 304 CB SER A 22 -9.785 -3.950 4.264 1.00 0.00 C ATOM 305 OG SER A 22 -9.342 -4.164 5.601 1.00 0.00 O ATOM 0 H SER A 22 -9.635 -2.727 1.668 1.00 0.00 H new ATOM 0 HA SER A 22 -9.468 -1.843 4.483 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.874 -3.973 4.230 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.429 -4.758 3.625 1.00 0.00 H new ATOM 0 HG SER A 22 -9.678 -5.026 5.923 1.00 0.00 H new ATOM 311 N ARG A 23 -7.055 -3.523 4.184 1.00 0.00 N ATOM 312 CA ARG A 23 -5.624 -3.654 4.004 1.00 0.00 C ATOM 313 C ARG A 23 -5.300 -4.827 3.098 1.00 0.00 C ATOM 314 O ARG A 23 -4.500 -4.706 2.168 1.00 0.00 O ATOM 315 CB ARG A 23 -4.934 -3.814 5.357 1.00 0.00 C ATOM 316 CG ARG A 23 -5.082 -2.612 6.271 1.00 0.00 C ATOM 317 CD ARG A 23 -4.816 -1.315 5.535 1.00 0.00 C ATOM 318 NE ARG A 23 -5.980 -0.871 4.773 1.00 0.00 N ATOM 319 CZ ARG A 23 -7.060 -0.330 5.326 1.00 0.00 C ATOM 320 NH1 ARG A 23 -7.123 -0.180 6.638 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.081 0.000 4.560 1.00 0.00 N ATOM 0 H ARG A 23 -7.450 -4.136 4.897 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.252 -2.747 3.528 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.341 -4.692 5.859 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.873 -4.004 5.192 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.089 -2.594 6.689 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.391 -2.704 7.109 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.535 -0.543 6.251 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.970 -1.447 4.861 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.963 -0.983 3.759 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.343 -0.479 7.224 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.951 0.235 7.065 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.037 -0.161 3.554 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.915 0.416 4.974 1.00 0.00 H new ATOM 335 N GLN A 24 -5.929 -5.959 3.362 1.00 0.00 N ATOM 336 CA GLN A 24 -5.712 -7.150 2.552 1.00 0.00 C ATOM 337 C GLN A 24 -6.225 -6.912 1.142 1.00 0.00 C ATOM 338 O GLN A 24 -5.546 -7.221 0.166 1.00 0.00 O ATOM 339 CB GLN A 24 -6.405 -8.371 3.172 1.00 0.00 C ATOM 340 CG GLN A 24 -5.438 -9.367 3.787 1.00 0.00 C ATOM 341 CD GLN A 24 -5.961 -10.789 3.714 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.924 -11.079 3.005 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.321 -11.689 4.461 1.00 0.00 N ATOM 0 H GLN A 24 -6.592 -6.081 4.127 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.642 -7.354 2.516 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.103 -8.033 3.938 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.993 -8.874 2.405 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.479 -9.307 3.272 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.257 -9.101 4.828 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.527 -11.404 5.034 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.626 -12.662 4.459 1.00 0.00 H new ATOM 352 N VAL A 25 -7.422 -6.344 1.048 1.00 0.00 N ATOM 353 CA VAL A 25 -8.021 -6.045 -0.167 1.00 0.00 C ATOM 354 C VAL A 25 -7.156 -5.059 -0.917 1.00 0.00 C ATOM 355 O VAL A 25 -6.911 -5.219 -2.114 1.00 0.00 O ATOM 356 CB VAL A 25 -9.436 -5.469 -0.028 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.113 -5.364 -1.360 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.261 -6.330 0.863 1.00 0.00 C ATOM 0 H VAL A 25 -7.985 -6.088 1.859 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.116 -6.985 -0.711 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.341 -4.472 0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.114 -4.953 -1.228 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.534 -4.709 -2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.184 -6.354 -1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.262 -5.908 0.952 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.326 -7.333 0.441 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.800 -6.380 1.849 1.00 0.00 H new ATOM 368 N CYS A 26 -6.669 -4.048 -0.211 1.00 0.00 N ATOM 369 CA CYS A 26 -5.807 -3.048 -0.805 1.00 0.00 C ATOM 370 C CYS A 26 -4.505 -3.705 -1.251 1.00 0.00 C ATOM 371 O CYS A 26 -3.983 -3.433 -2.331 1.00 0.00 O ATOM 372 CB CYS A 26 -5.504 -1.937 0.139 1.00 0.00 C ATOM 373 SG CYS A 26 -6.256 -0.325 -0.185 1.00 0.00 S ATOM 0 H CYS A 26 -6.861 -3.902 0.780 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.332 -2.621 -1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.808 -2.253 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.422 -1.803 0.162 1.00 0.00 H new ATOM 378 N ALA A 27 -3.997 -4.587 -0.392 1.00 0.00 N ATOM 379 CA ALA A 27 -2.755 -5.296 -0.687 1.00 0.00 C ATOM 380 C ALA A 27 -2.901 -6.140 -1.940 1.00 0.00 C ATOM 381 O ALA A 27 -1.964 -6.282 -2.720 1.00 0.00 O ATOM 382 CB ALA A 27 -2.345 -6.161 0.414 1.00 0.00 C ATOM 0 H ALA A 27 -4.421 -4.826 0.504 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.990 -4.534 -0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.417 -6.669 0.152 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.189 -5.560 1.310 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.122 -6.901 0.604 1.00 0.00 H new ATOM 388 N SER A 28 -4.091 -6.689 -2.141 1.00 0.00 N ATOM 389 CA SER A 28 -4.359 -7.501 -3.312 1.00 0.00 C ATOM 390 C SER A 28 -4.698 -6.618 -4.509 1.00 0.00 C ATOM 391 O SER A 28 -4.768 -7.092 -5.641 1.00 0.00 O ATOM 392 CB SER A 28 -5.505 -8.481 -3.040 1.00 0.00 C ATOM 393 OG SER A 28 -5.689 -9.368 -4.124 1.00 0.00 O ATOM 0 H SER A 28 -4.883 -6.585 -1.507 1.00 0.00 H new ATOM 0 HA SER A 28 -3.460 -8.073 -3.542 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.293 -9.049 -2.134 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.426 -7.926 -2.861 1.00 0.00 H new ATOM 0 HG SER A 28 -5.437 -8.921 -4.959 1.00 0.00 H new ATOM 399 N LEU A 29 -4.883 -5.331 -4.254 1.00 0.00 N ATOM 400 CA LEU A 29 -5.199 -4.376 -5.302 1.00 0.00 C ATOM 401 C LEU A 29 -3.925 -3.759 -5.866 1.00 0.00 C ATOM 402 O LEU A 29 -3.848 -3.446 -7.054 1.00 0.00 O ATOM 403 CB LEU A 29 -6.129 -3.281 -4.770 1.00 0.00 C ATOM 404 CG LEU A 29 -7.547 -3.311 -5.333 1.00 0.00 C ATOM 405 CD1 LEU A 29 -7.526 -3.262 -6.854 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.290 -4.547 -4.843 1.00 0.00 C ATOM 0 H LEU A 29 -4.819 -4.923 -3.321 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.712 -4.907 -6.104 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.183 -3.367 -3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.686 -2.310 -4.992 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.076 -2.428 -4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.548 -3.284 -7.233 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.038 -2.344 -7.182 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.978 -4.122 -7.238 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.299 -4.552 -5.254 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.761 -5.443 -5.169 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.342 -4.532 -3.754 1.00 0.00 H new ATOM 418 N SER A 30 -2.920 -3.587 -5.003 1.00 0.00 N ATOM 419 CA SER A 30 -1.660 -2.999 -5.426 1.00 0.00 C ATOM 420 C SER A 30 -0.501 -4.000 -5.276 1.00 0.00 C ATOM 421 O SER A 30 0.500 -3.773 -5.812 1.00 0.00 O ATOM 422 CB SER A 30 -1.365 -1.735 -4.622 1.00 0.00 C ATOM 423 OG SER A 30 -1.421 -1.997 -3.227 1.00 0.00 O ATOM 0 H SER A 30 -2.959 -3.846 -4.017 1.00 0.00 H new ATOM 0 HA SER A 30 -1.752 -2.737 -6.480 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.378 -1.354 -4.885 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.086 -0.959 -4.880 1.00 0.00 H new ATOM 0 HG SER A 30 -0.532 -2.258 -2.907 1.00 0.00 H new ATOM 429 N GLY A 31 -0.750 -5.085 -4.553 1.00 0.00 N ATOM 430 CA GLY A 31 0.198 -6.085 -4.354 1.00 0.00 C ATOM 431 C GLY A 31 1.343 -5.592 -3.489 1.00 0.00 C ATOM 432 O GLY A 31 2.466 -6.077 -3.602 1.00 0.00 O ATOM 0 H GLY A 31 -1.644 -5.264 -4.095 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.273 -6.947 -3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.584 -6.420 -5.317 1.00 0.00 H new ATOM 436 N CYS A 32 1.058 -4.619 -2.626 1.00 0.00 N ATOM 437 CA CYS A 32 2.068 -4.055 -1.748 1.00 0.00 C ATOM 438 C CYS A 32 2.095 -4.778 -0.406 1.00 0.00 C ATOM 439 O CYS A 32 1.226 -5.593 -0.147 1.00 0.00 O ATOM 440 CB CYS A 32 1.806 -2.569 -1.519 1.00 0.00 C ATOM 441 SG CYS A 32 1.396 -1.642 -3.038 1.00 0.00 S ATOM 0 H CYS A 32 0.131 -4.207 -2.520 1.00 0.00 H new ATOM 0 HA CYS A 32 3.036 -4.182 -2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.987 -2.461 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.688 -2.122 -1.060 1.00 0.00 H new ATOM 446 N LYS A 33 3.106 -4.454 0.307 1.00 0.00 N ATOM 447 CA LYS A 33 3.263 -5.062 1.621 1.00 0.00 C ATOM 448 C LYS A 33 2.626 -4.183 2.702 1.00 0.00 C ATOM 449 O LYS A 33 2.842 -2.975 2.731 1.00 0.00 O ATOM 450 CB LYS A 33 4.750 -5.280 1.933 1.00 0.00 C ATOM 451 CG LYS A 33 5.060 -6.694 2.393 1.00 0.00 C ATOM 452 CD LYS A 33 4.815 -7.710 1.291 1.00 0.00 C ATOM 453 CE LYS A 33 5.934 -7.700 0.259 1.00 0.00 C ATOM 454 NZ LYS A 33 5.747 -8.758 -0.702 1.00 0.00 N ATOM 0 H LYS A 33 3.833 -3.792 0.035 1.00 0.00 H new ATOM 0 HA LYS A 33 2.757 -6.027 1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.339 -5.056 1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.060 -4.576 2.706 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.099 -6.752 2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.443 -6.939 3.257 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.730 -8.706 1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.866 -7.494 0.801 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.957 -6.737 -0.252 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.896 -7.819 0.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.628 -8.902 -1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.495 -9.637 -0.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.983 -8.500 -1.358 1.00 0.00 H new ATOM 468 N ILE A 34 1.847 -4.805 3.576 1.00 0.00 N ATOM 469 CA ILE A 34 1.183 -4.081 4.652 1.00 0.00 C ATOM 470 C ILE A 34 2.171 -3.645 5.726 1.00 0.00 C ATOM 471 O ILE A 34 2.793 -4.480 6.385 1.00 0.00 O ATOM 472 CB ILE A 34 0.090 -4.939 5.310 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.745 -5.558 4.232 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.652 -4.101 6.279 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.372 -4.531 3.310 1.00 0.00 C ATOM 0 H ILE A 34 1.659 -5.807 3.562 1.00 0.00 H new ATOM 0 HA ILE A 34 0.731 -3.199 4.199 1.00 0.00 H new ATOM 0 HB ILE A 34 0.497 -5.770 5.887 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.127 -6.237 3.645 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.532 -6.158 4.688 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.431 -4.697 6.754 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.035 -3.730 7.040 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.107 -3.258 5.758 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.965 -5.039 2.549 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.015 -3.867 3.888 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.587 -3.947 2.828 1.00 0.00 H new ATOM 487 N ILE A 35 2.313 -2.339 5.898 1.00 0.00 N ATOM 488 CA ILE A 35 3.223 -1.786 6.896 1.00 0.00 C ATOM 489 C ILE A 35 2.747 -2.117 8.305 1.00 0.00 C ATOM 490 O ILE A 35 1.547 -2.167 8.572 1.00 0.00 O ATOM 491 CB ILE A 35 3.357 -0.302 6.745 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.403 0.202 7.716 1.00 0.00 C ATOM 493 CG2 ILE A 35 2.017 0.338 6.973 1.00 0.00 C ATOM 494 CD1 ILE A 35 5.340 1.209 7.088 1.00 0.00 C ATOM 0 H ILE A 35 1.808 -1.637 5.357 1.00 0.00 H new ATOM 0 HA ILE A 35 4.200 -2.242 6.734 1.00 0.00 H new ATOM 0 HB ILE A 35 3.684 -0.041 5.738 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.908 0.657 8.574 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.981 -0.642 8.092 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.107 1.419 6.865 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.303 -0.042 6.242 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.667 0.102 7.978 1.00 0.00 H new ATOM 0 HD11 ILE A 35 6.070 1.538 7.828 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.858 0.749 6.247 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.768 2.068 6.736 1.00 0.00 H new ATOM 506 N SER A 36 3.696 -2.344 9.213 1.00 0.00 N ATOM 507 CA SER A 36 3.369 -2.674 10.594 1.00 0.00 C ATOM 508 C SER A 36 4.105 -1.757 11.566 1.00 0.00 C ATOM 509 O SER A 36 4.425 -2.150 12.681 1.00 0.00 O ATOM 510 CB SER A 36 3.721 -4.133 10.892 1.00 0.00 C ATOM 511 OG SER A 36 3.152 -5.001 9.925 1.00 0.00 O ATOM 0 H SER A 36 4.696 -2.305 9.014 1.00 0.00 H new ATOM 0 HA SER A 36 2.297 -2.530 10.727 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.804 -4.255 10.902 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.360 -4.402 11.885 1.00 0.00 H new ATOM 0 HG SER A 36 3.392 -5.928 10.135 1.00 0.00 H new ATOM 517 N ALA A 37 4.366 -0.568 11.127 1.00 0.00 N ATOM 518 CA ALA A 37 5.062 0.365 11.959 1.00 0.00 C ATOM 519 C ALA A 37 5.182 1.707 11.256 1.00 0.00 C ATOM 520 O ALA A 37 4.519 1.949 10.240 1.00 0.00 O ATOM 521 CB ALA A 37 6.442 -0.124 12.342 1.00 0.00 C ATOM 0 H ALA A 37 4.110 -0.219 10.203 1.00 0.00 H new ATOM 0 HA ALA A 37 4.479 0.472 12.874 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.929 0.619 12.973 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.357 -1.064 12.888 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.036 -0.280 11.441 1.00 0.00 H new ATOM 527 N SER A 38 6.023 2.589 11.784 1.00 0.00 N ATOM 528 CA SER A 38 6.228 3.902 11.199 1.00 0.00 C ATOM 529 C SER A 38 7.323 3.883 10.138 1.00 0.00 C ATOM 530 O SER A 38 7.759 4.929 9.661 1.00 0.00 O ATOM 531 CB SER A 38 6.570 4.923 12.288 1.00 0.00 C ATOM 532 OG SER A 38 5.807 4.699 13.456 1.00 0.00 O ATOM 0 H SER A 38 6.576 2.413 12.623 1.00 0.00 H new ATOM 0 HA SER A 38 5.297 4.193 10.712 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.632 4.862 12.527 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.384 5.931 11.917 1.00 0.00 H new ATOM 0 HG SER A 38 6.046 5.363 14.135 1.00 0.00 H new ATOM 538 N THR A 39 7.763 2.681 9.777 1.00 0.00 N ATOM 539 CA THR A 39 8.803 2.525 8.774 1.00 0.00 C ATOM 540 C THR A 39 8.561 1.267 7.942 1.00 0.00 C ATOM 541 O THR A 39 7.697 0.461 8.264 1.00 0.00 O ATOM 542 CB THR A 39 10.171 2.437 9.453 1.00 0.00 C ATOM 543 OG1 THR A 39 10.263 3.371 10.516 1.00 0.00 O ATOM 544 CG2 THR A 39 11.334 2.688 8.524 1.00 0.00 C ATOM 0 H THR A 39 7.414 1.805 10.165 1.00 0.00 H new ATOM 0 HA THR A 39 8.780 3.392 8.114 1.00 0.00 H new ATOM 0 HB THR A 39 10.240 1.411 9.813 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.144 3.299 10.939 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.268 2.608 9.080 1.00 0.00 H new ATOM 0 HG22 THR A 39 11.325 1.950 7.722 1.00 0.00 H new ATOM 0 HG23 THR A 39 11.250 3.688 8.098 1.00 0.00 H new ATOM 552 N CYS A 40 9.331 1.109 6.872 1.00 0.00 N ATOM 553 CA CYS A 40 9.205 -0.015 6.000 1.00 0.00 C ATOM 554 C CYS A 40 10.565 -0.626 5.716 1.00 0.00 C ATOM 555 O CYS A 40 11.556 0.034 5.524 1.00 0.00 O ATOM 556 CB CYS A 40 8.520 0.353 4.688 1.00 0.00 C ATOM 557 SG CYS A 40 7.148 -0.684 4.203 1.00 0.00 S ATOM 0 H CYS A 40 10.059 1.769 6.598 1.00 0.00 H new ATOM 0 HA CYS A 40 8.579 -0.747 6.511 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.164 1.381 4.763 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.265 0.331 3.893 1.00 0.00 H new ATOM 562 N PRO A 41 10.634 -1.937 5.687 1.00 0.00 N ATOM 563 CA PRO A 41 11.886 -2.659 5.424 1.00 0.00 C ATOM 564 C PRO A 41 12.361 -2.481 3.983 1.00 0.00 C ATOM 565 O PRO A 41 11.909 -1.573 3.283 1.00 0.00 O ATOM 566 CB PRO A 41 11.515 -4.117 5.695 1.00 0.00 C ATOM 567 CG PRO A 41 10.046 -4.189 5.475 1.00 0.00 C ATOM 568 CD PRO A 41 9.501 -2.855 5.908 1.00 0.00 C ATOM 0 HA PRO A 41 12.709 -2.296 6.040 1.00 0.00 H new ATOM 0 HB2 PRO A 41 12.048 -4.791 5.024 1.00 0.00 H new ATOM 0 HB3 PRO A 41 11.776 -4.408 6.712 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.817 -4.384 4.427 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.603 -4.999 6.054 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.629 -2.567 5.320 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.191 -2.867 6.953 1.00 0.00 H new ATOM 576 N SER A 42 13.257 -3.349 3.547 1.00 0.00 N ATOM 577 CA SER A 42 13.787 -3.295 2.188 1.00 0.00 C ATOM 578 C SER A 42 12.824 -3.959 1.202 1.00 0.00 C ATOM 579 O SER A 42 13.237 -4.726 0.330 1.00 0.00 O ATOM 580 CB SER A 42 15.153 -3.969 2.119 1.00 0.00 C ATOM 581 OG SER A 42 15.981 -3.349 1.149 1.00 0.00 O ATOM 0 H SER A 42 13.637 -4.106 4.115 1.00 0.00 H new ATOM 0 HA SER A 42 13.898 -2.247 1.911 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.635 -3.922 3.096 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.029 -5.024 1.875 1.00 0.00 H new ATOM 0 HG SER A 42 16.851 -3.799 1.126 1.00 0.00 H new ATOM 587 N ASP A 43 11.536 -3.669 1.357 1.00 0.00 N ATOM 588 CA ASP A 43 10.516 -4.226 0.498 1.00 0.00 C ATOM 589 C ASP A 43 9.930 -3.150 -0.343 1.00 0.00 C ATOM 590 O ASP A 43 8.710 -3.029 -0.466 1.00 0.00 O ATOM 591 CB ASP A 43 9.408 -4.867 1.334 1.00 0.00 C ATOM 592 CG ASP A 43 8.766 -6.059 0.638 1.00 0.00 C ATOM 593 OD1 ASP A 43 8.008 -5.844 -0.281 1.00 0.00 O ATOM 594 OD2 ASP A 43 9.028 -7.202 1.063 1.00 0.00 O ATOM 0 H ASP A 43 11.179 -3.044 2.080 1.00 0.00 H new ATOM 0 HA ASP A 43 10.971 -4.987 -0.136 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.819 -5.188 2.291 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.643 -4.121 1.550 1.00 0.00 H new ATOM 599 N TYR A 44 10.814 -2.375 -0.947 1.00 0.00 N ATOM 600 CA TYR A 44 10.404 -1.292 -1.852 1.00 0.00 C ATOM 601 C TYR A 44 9.290 -0.476 -1.234 1.00 0.00 C ATOM 602 O TYR A 44 8.109 -0.684 -1.482 1.00 0.00 O ATOM 603 CB TYR A 44 9.941 -1.853 -3.207 1.00 0.00 C ATOM 604 CG TYR A 44 9.268 -3.205 -3.131 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.013 -4.371 -3.148 1.00 0.00 C ATOM 606 CD2 TYR A 44 7.885 -3.308 -3.050 1.00 0.00 C ATOM 607 CE1 TYR A 44 9.401 -5.611 -3.079 1.00 0.00 C ATOM 608 CE2 TYR A 44 7.266 -4.543 -2.977 1.00 0.00 C ATOM 609 CZ TYR A 44 8.025 -5.689 -2.998 1.00 0.00 C ATOM 610 OH TYR A 44 7.411 -6.920 -2.931 1.00 0.00 O ATOM 0 H TYR A 44 11.823 -2.468 -0.833 1.00 0.00 H new ATOM 0 HA TYR A 44 11.270 -0.650 -2.015 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.251 -1.143 -3.663 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.804 -1.928 -3.869 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.089 -4.313 -3.216 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.284 -2.411 -3.044 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.997 -6.512 -3.088 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.190 -4.607 -2.904 1.00 0.00 H new ATOM 0 HH TYR A 44 7.317 -7.188 -1.993 1.00 0.00 H new ATOM 620 N PRO A 45 9.656 0.463 -0.408 1.00 0.00 N ATOM 621 CA PRO A 45 8.687 1.348 0.170 1.00 0.00 C ATOM 622 C PRO A 45 8.187 2.443 -0.670 1.00 0.00 C ATOM 623 O PRO A 45 8.279 3.630 -0.348 1.00 0.00 O ATOM 624 CB PRO A 45 9.497 1.939 1.318 1.00 0.00 C ATOM 625 CG PRO A 45 10.897 1.982 0.803 1.00 0.00 C ATOM 626 CD PRO A 45 11.045 0.806 -0.059 1.00 0.00 C ATOM 0 HA PRO A 45 7.773 0.803 0.404 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.141 2.934 1.584 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.422 1.324 2.215 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.080 2.900 0.245 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.615 1.958 1.622 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.639 1.029 -0.945 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.543 -0.013 0.460 1.00 0.00 H new ATOM 634 N LYS A 46 7.655 2.056 -1.822 1.00 0.00 N ATOM 635 CA LYS A 46 7.145 3.012 -2.796 1.00 0.00 C ATOM 636 C LYS A 46 5.625 3.154 -2.671 1.00 0.00 C ATOM 637 O LYS A 46 5.097 2.880 -1.574 1.00 0.00 O ATOM 638 CB LYS A 46 7.516 2.585 -4.215 1.00 0.00 C ATOM 639 CG LYS A 46 8.161 3.692 -5.027 1.00 0.00 C ATOM 640 CD LYS A 46 9.176 3.137 -6.017 1.00 0.00 C ATOM 641 CE LYS A 46 10.592 3.244 -5.483 1.00 0.00 C ATOM 642 NZ LYS A 46 11.573 2.541 -6.357 1.00 0.00 N ATOM 643 OXT LYS A 46 4.983 3.532 -3.670 1.00 0.00 O ATOM 0 H LYS A 46 7.565 1.080 -2.106 1.00 0.00 H new ATOM 0 HA LYS A 46 7.603 3.979 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.198 1.736 -4.165 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.619 2.242 -4.730 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.392 4.246 -5.565 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.652 4.397 -4.357 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.945 2.093 -6.230 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.100 3.679 -6.960 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.869 4.295 -5.399 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.634 2.822 -4.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.528 2.639 -5.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.324 1.533 -6.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.553 2.960 -7.309 1.00 0.00 H new TER 657 LYS A 46