USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 288 hydrogens (20 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 13 ABA HN2 : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 13 ABA H : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 33 ABA HN2 : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD NoAdj-H: A 33 ABA H : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD Set 1.1: A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 HIS : no HD1:sc= -0.958 X(o=-0.96,f=-1.1) USER MOD Single : A 3 THR OG1 : rot -19:sc= 0.335 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0.035) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 47:sc= 0.00987 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 22 ASN : amide:sc= 0.0305 X(o=0.03,f=0) USER MOD Single : A 23 THR OG1 : rot 110:sc= 0.102 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.156 K(o=0.16,f=-2.6!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -4.764 -7.362 -4.019 1.00 0.00 N HETATM 2 CA PCA A 1 -3.546 -7.587 -4.741 1.00 0.00 C HETATM 3 CB PCA A 1 -3.937 -7.321 -6.215 1.00 0.00 C HETATM 4 CG PCA A 1 -5.454 -7.570 -6.272 1.00 0.00 C HETATM 5 CD PCA A 1 -5.837 -7.335 -4.843 1.00 0.00 C HETATM 6 OE PCA A 1 -6.994 -7.139 -4.479 1.00 0.00 O HETATM 7 C PCA A 1 -2.448 -6.691 -4.226 1.00 0.00 C HETATM 8 O PCA A 1 -2.484 -6.249 -3.080 1.00 0.00 O HETATM 0 H2 PCA A 1 -5.507 -7.988 -4.389 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.139 -8.591 -4.625 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -3.693 -6.301 -6.511 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -3.401 -7.986 -6.892 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -5.959 -6.884 -6.952 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -5.694 -8.581 -6.602 1.00 0.00 H new ATOM 15 N PHE A 2 -1.445 -6.396 -5.098 1.00 0.00 N ATOM 16 CA PHE A 2 -0.343 -5.481 -4.864 1.00 0.00 C ATOM 17 C PHE A 2 -0.589 -4.289 -5.758 1.00 0.00 C ATOM 18 O PHE A 2 -1.172 -4.425 -6.834 1.00 0.00 O ATOM 19 CB PHE A 2 1.040 -6.107 -5.211 1.00 0.00 C ATOM 20 CG PHE A 2 1.283 -7.358 -4.400 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.208 -7.338 -2.996 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.587 -8.571 -5.044 1.00 0.00 C ATOM 23 CE1 PHE A 2 1.411 -8.508 -2.253 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.794 -9.741 -4.303 1.00 0.00 C ATOM 25 CZ PHE A 2 1.703 -9.710 -2.907 1.00 0.00 C ATOM 0 H PHE A 2 -1.401 -6.823 -6.023 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.306 -5.218 -3.807 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.080 -6.344 -6.274 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.831 -5.383 -5.016 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.992 -6.411 -2.485 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.662 -8.600 -6.121 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.342 -8.482 -1.176 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.024 -10.667 -4.809 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.858 -10.613 -2.335 1.00 0.00 H new ATOM 35 N THR A 3 -0.148 -3.076 -5.315 1.00 0.00 N ATOM 36 CA THR A 3 -0.395 -1.799 -5.970 1.00 0.00 C ATOM 37 C THR A 3 0.873 -1.403 -6.726 1.00 0.00 C ATOM 38 O THR A 3 1.895 -2.085 -6.647 1.00 0.00 O ATOM 39 CB THR A 3 -0.974 -0.722 -5.009 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.017 0.112 -4.373 1.00 0.00 O ATOM 41 CG2 THR A 3 -1.788 -1.379 -3.877 1.00 0.00 C ATOM 0 H THR A 3 0.405 -2.980 -4.463 1.00 0.00 H new ATOM 0 HA THR A 3 -1.196 -1.894 -6.703 1.00 0.00 H new ATOM 0 HB THR A 3 -1.580 -0.101 -5.669 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.865 -0.314 -4.410 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.183 -0.606 -3.217 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.614 -1.948 -4.305 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.144 -2.048 -3.307 1.00 0.00 H new ATOM 49 N ASN A 4 0.821 -0.263 -7.461 1.00 0.00 N ATOM 50 CA ASN A 4 1.933 0.264 -8.215 1.00 0.00 C ATOM 51 C ASN A 4 1.791 1.772 -8.227 1.00 0.00 C ATOM 52 O ASN A 4 1.931 2.413 -9.268 1.00 0.00 O ATOM 53 CB ASN A 4 2.047 -0.356 -9.648 1.00 0.00 C ATOM 54 CG ASN A 4 0.707 -0.439 -10.415 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.255 0.546 -11.009 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.080 -1.656 -10.400 1.00 0.00 N ATOM 0 H ASN A 4 -0.021 0.309 -7.532 1.00 0.00 H new ATOM 0 HA ASN A 4 2.873 -0.014 -7.739 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.750 0.237 -10.233 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.467 -1.358 -9.565 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.803 -1.781 -10.895 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.496 -2.438 -9.894 1.00 0.00 H new ATOM 63 N VAL A 5 1.546 2.377 -7.024 1.00 0.00 N ATOM 64 CA VAL A 5 1.514 3.825 -6.780 1.00 0.00 C ATOM 65 C VAL A 5 2.894 4.238 -6.288 1.00 0.00 C ATOM 66 O VAL A 5 3.816 3.433 -6.318 1.00 0.00 O ATOM 67 CB VAL A 5 0.401 4.234 -5.803 1.00 0.00 C ATOM 68 CG1 VAL A 5 -0.068 5.683 -6.064 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.780 3.264 -5.983 1.00 0.00 C ATOM 0 H VAL A 5 1.361 1.836 -6.179 1.00 0.00 H new ATOM 0 HA VAL A 5 1.276 4.348 -7.706 1.00 0.00 H new ATOM 0 HB VAL A 5 0.784 4.188 -4.784 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.856 5.943 -5.357 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.772 6.366 -5.938 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.452 5.764 -7.081 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.583 3.537 -5.298 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.144 3.320 -7.009 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.451 2.247 -5.770 1.00 0.00 H new ATOM 79 N SER A 6 3.081 5.498 -5.822 1.00 0.00 N ATOM 80 CA SER A 6 4.310 6.003 -5.230 1.00 0.00 C ATOM 81 C SER A 6 4.085 6.184 -3.747 1.00 0.00 C ATOM 82 O SER A 6 3.059 6.718 -3.326 1.00 0.00 O ATOM 83 CB SER A 6 4.829 7.311 -5.893 1.00 0.00 C ATOM 84 OG SER A 6 3.802 8.275 -6.112 1.00 0.00 O ATOM 0 H SER A 6 2.344 6.202 -5.857 1.00 0.00 H new ATOM 0 HA SER A 6 5.098 5.271 -5.407 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.601 7.749 -5.261 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.298 7.066 -6.846 1.00 0.00 H new ATOM 0 HG SER A 6 4.187 9.074 -6.528 1.00 0.00 H new ATOM 90 N CYS A 7 5.070 5.725 -2.931 1.00 0.00 N ATOM 91 CA CYS A 7 4.989 5.812 -1.479 1.00 0.00 C ATOM 92 C CYS A 7 6.330 6.247 -0.935 1.00 0.00 C ATOM 93 O CYS A 7 7.384 5.979 -1.508 1.00 0.00 O ATOM 94 CB CYS A 7 4.474 4.506 -0.833 1.00 0.00 C ATOM 95 SG CYS A 7 4.313 4.507 0.984 1.00 0.00 S ATOM 0 H CYS A 7 5.927 5.291 -3.273 1.00 0.00 H new ATOM 0 HA CYS A 7 4.246 6.564 -1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.499 4.274 -1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.147 3.697 -1.116 1.00 0.00 H new ATOM 100 N THR A 8 6.274 6.922 0.244 1.00 0.00 N ATOM 101 CA THR A 8 7.394 7.333 1.070 1.00 0.00 C ATOM 102 C THR A 8 7.101 6.882 2.495 1.00 0.00 C ATOM 103 O THR A 8 7.957 6.286 3.147 1.00 0.00 O ATOM 104 CB THR A 8 7.719 8.835 0.999 1.00 0.00 C ATOM 105 OG1 THR A 8 6.557 9.657 1.113 1.00 0.00 O ATOM 106 CG2 THR A 8 8.415 9.140 -0.345 1.00 0.00 C ATOM 0 H THR A 8 5.381 7.201 0.650 1.00 0.00 H new ATOM 0 HA THR A 8 8.296 6.857 0.686 1.00 0.00 H new ATOM 0 HB THR A 8 8.370 9.065 1.843 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.818 10.600 1.064 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.648 10.203 -0.401 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.337 8.562 -0.417 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.753 8.870 -1.167 1.00 0.00 H new ATOM 114 N THR A 9 5.872 7.186 3.007 1.00 0.00 N ATOM 115 CA THR A 9 5.436 6.994 4.384 1.00 0.00 C ATOM 116 C THR A 9 4.479 5.823 4.476 1.00 0.00 C ATOM 117 O THR A 9 3.569 5.694 3.660 1.00 0.00 O ATOM 118 CB THR A 9 4.763 8.248 4.965 1.00 0.00 C ATOM 119 OG1 THR A 9 3.771 8.806 4.101 1.00 0.00 O ATOM 120 CG2 THR A 9 5.844 9.314 5.215 1.00 0.00 C ATOM 0 H THR A 9 5.138 7.590 2.425 1.00 0.00 H new ATOM 0 HA THR A 9 6.331 6.791 4.972 1.00 0.00 H new ATOM 0 HB THR A 9 4.262 7.948 5.885 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.378 9.598 4.523 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.382 10.211 5.628 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.580 8.928 5.920 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.337 9.560 4.274 1.00 0.00 H new ATOM 128 N SER A 10 4.622 4.982 5.542 1.00 0.00 N ATOM 129 CA SER A 10 3.708 3.902 5.897 1.00 0.00 C ATOM 130 C SER A 10 2.611 4.436 6.816 1.00 0.00 C ATOM 131 O SER A 10 2.666 4.331 8.040 1.00 0.00 O ATOM 132 CB SER A 10 4.430 2.642 6.465 1.00 0.00 C ATOM 133 OG SER A 10 5.312 2.934 7.544 1.00 0.00 O ATOM 0 H SER A 10 5.409 5.056 6.186 1.00 0.00 H new ATOM 0 HA SER A 10 3.237 3.545 4.981 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.682 1.924 6.801 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.994 2.163 5.664 1.00 0.00 H new ATOM 0 HG SER A 10 4.859 3.516 8.189 1.00 0.00 H new ATOM 139 N LYS A 11 1.582 5.015 6.152 1.00 0.00 N ATOM 140 CA LYS A 11 0.383 5.611 6.701 1.00 0.00 C ATOM 141 C LYS A 11 -0.462 5.982 5.499 1.00 0.00 C ATOM 142 O LYS A 11 -1.686 5.862 5.531 1.00 0.00 O ATOM 143 CB LYS A 11 0.591 6.844 7.628 1.00 0.00 C ATOM 144 CG LYS A 11 -0.670 7.218 8.429 1.00 0.00 C ATOM 145 CD LYS A 11 -0.456 8.365 9.427 1.00 0.00 C ATOM 146 CE LYS A 11 -1.648 8.537 10.383 1.00 0.00 C ATOM 147 NZ LYS A 11 -1.417 9.654 11.328 1.00 0.00 N ATOM 0 H LYS A 11 1.590 5.072 5.134 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.085 4.888 7.369 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.406 6.636 8.321 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.897 7.698 7.023 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.461 7.498 7.733 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.019 6.339 8.971 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.447 8.175 10.007 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.295 9.294 8.880 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.555 8.725 9.808 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.808 7.613 10.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.237 9.748 11.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.564 9.461 11.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.288 10.538 10.796 1.00 0.00 H new ATOM 161 N GLU A 12 0.210 6.417 4.387 1.00 0.00 N ATOM 162 CA GLU A 12 -0.284 6.746 3.052 1.00 0.00 C ATOM 163 C GLU A 12 -0.982 5.627 2.285 1.00 0.00 C ATOM 164 O GLU A 12 -1.841 5.876 1.441 1.00 0.00 O ATOM 165 CB GLU A 12 0.942 7.212 2.214 1.00 0.00 C ATOM 166 CG GLU A 12 0.684 8.320 1.175 1.00 0.00 C ATOM 167 CD GLU A 12 0.091 7.770 -0.122 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.755 6.909 -0.760 1.00 0.00 O ATOM 169 OE2 GLU A 12 -1.031 8.208 -0.494 1.00 0.00 O ATOM 0 H GLU A 12 1.220 6.553 4.433 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.053 7.505 3.199 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.712 7.562 2.902 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.349 6.345 1.694 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.005 9.061 1.597 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.620 8.834 0.955 1.00 0.00 H new HETATM 176 N ABA A 13 -0.586 4.360 2.576 1.00 0.00 N HETATM 177 CA ABA A 13 -0.860 3.164 1.787 1.00 0.00 C HETATM 178 C ABA A 13 -2.083 2.393 2.244 1.00 0.00 C HETATM 179 O ABA A 13 -2.422 1.357 1.676 1.00 0.00 O HETATM 180 CB ABA A 13 0.339 2.192 1.844 1.00 0.00 C HETATM 181 CG ABA A 13 1.661 2.892 1.544 1.00 0.00 C HETATM 0 HG3 ABA A 13 1.829 3.681 2.277 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.624 3.326 0.545 1.00 0.00 H new HETATM 0 HG1 ABA A 13 2.475 2.169 1.596 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.186 1.386 1.127 1.00 0.00 H new HETATM 0 HB2 ABA A 13 0.388 1.735 2.832 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.041 3.530 0.776 1.00 0.00 H new ATOM 189 N TRP A 14 -2.785 2.923 3.278 1.00 0.00 N ATOM 190 CA TRP A 14 -4.035 2.454 3.852 1.00 0.00 C ATOM 191 C TRP A 14 -5.237 2.910 3.045 1.00 0.00 C ATOM 192 O TRP A 14 -6.247 2.214 3.009 1.00 0.00 O ATOM 193 CB TRP A 14 -4.162 2.944 5.319 1.00 0.00 C ATOM 194 CG TRP A 14 -3.522 1.997 6.307 1.00 0.00 C ATOM 195 CD1 TRP A 14 -4.204 1.126 7.097 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.121 1.736 6.529 1.00 0.00 C ATOM 197 NE1 TRP A 14 -3.336 0.337 7.799 1.00 0.00 N ATOM 198 CE2 TRP A 14 -2.049 0.695 7.480 1.00 0.00 C ATOM 199 CE3 TRP A 14 -0.964 2.283 5.986 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.825 0.194 7.912 1.00 0.00 C ATOM 201 CZ3 TRP A 14 0.268 1.767 6.410 1.00 0.00 C ATOM 202 CH2 TRP A 14 0.340 0.750 7.371 1.00 0.00 C ATOM 0 H TRP A 14 -2.448 3.757 3.758 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.019 1.364 3.830 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.699 3.926 5.411 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.216 3.064 5.568 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.280 1.066 7.161 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -3.601 -0.399 8.454 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.013 3.081 5.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.775 -0.600 8.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.180 2.161 5.987 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.305 0.391 7.698 1.00 0.00 H new ATOM 213 N SER A 15 -5.143 4.082 2.350 1.00 0.00 N ATOM 214 CA SER A 15 -6.121 4.609 1.412 1.00 0.00 C ATOM 215 C SER A 15 -5.859 4.137 -0.011 1.00 0.00 C ATOM 216 O SER A 15 -6.546 4.560 -0.936 1.00 0.00 O ATOM 217 CB SER A 15 -6.212 6.162 1.502 1.00 0.00 C ATOM 218 OG SER A 15 -4.948 6.802 1.342 1.00 0.00 O ATOM 0 H SER A 15 -4.336 4.697 2.450 1.00 0.00 H new ATOM 0 HA SER A 15 -7.093 4.208 1.699 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.897 6.526 0.736 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.635 6.441 2.467 1.00 0.00 H new ATOM 0 HG SER A 15 -5.063 7.773 1.405 1.00 0.00 H new ATOM 224 N VAL A 16 -4.853 3.238 -0.212 1.00 0.00 N ATOM 225 CA VAL A 16 -4.558 2.587 -1.479 1.00 0.00 C ATOM 226 C VAL A 16 -5.035 1.140 -1.445 1.00 0.00 C ATOM 227 O VAL A 16 -5.393 0.592 -2.486 1.00 0.00 O ATOM 228 CB VAL A 16 -3.079 2.695 -1.854 1.00 0.00 C ATOM 229 CG1 VAL A 16 -2.850 2.242 -3.310 1.00 0.00 C ATOM 230 CG2 VAL A 16 -2.620 4.163 -1.689 1.00 0.00 C ATOM 0 H VAL A 16 -4.221 2.953 0.536 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.104 3.110 -2.264 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.500 2.046 -1.197 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.791 2.327 -3.555 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.166 1.205 -3.422 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.430 2.873 -3.983 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.566 4.247 -1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.211 4.805 -2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.759 4.473 -0.653 1.00 0.00 H new ATOM 240 N CYS A 17 -5.086 0.477 -0.246 1.00 0.00 N ATOM 241 CA CYS A 17 -5.549 -0.895 -0.063 1.00 0.00 C ATOM 242 C CYS A 17 -7.059 -0.979 0.079 1.00 0.00 C ATOM 243 O CYS A 17 -7.620 -2.056 -0.091 1.00 0.00 O ATOM 244 CB CYS A 17 -4.909 -1.531 1.201 1.00 0.00 C ATOM 245 SG CYS A 17 -3.129 -1.841 1.037 1.00 0.00 S ATOM 0 H CYS A 17 -4.794 0.914 0.628 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.246 -1.439 -0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.078 -0.873 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.414 -2.472 1.420 1.00 0.00 H new ATOM 250 N GLN A 18 -7.742 0.163 0.388 1.00 0.00 N ATOM 251 CA GLN A 18 -9.191 0.304 0.483 1.00 0.00 C ATOM 252 C GLN A 18 -9.808 0.695 -0.842 1.00 0.00 C ATOM 253 O GLN A 18 -10.963 0.370 -1.111 1.00 0.00 O ATOM 254 CB GLN A 18 -9.613 1.347 1.546 1.00 0.00 C ATOM 255 CG GLN A 18 -9.177 0.900 2.945 1.00 0.00 C ATOM 256 CD GLN A 18 -9.455 1.989 3.986 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.130 2.987 3.703 1.00 0.00 O ATOM 258 NE2 GLN A 18 -8.908 1.782 5.223 1.00 0.00 N ATOM 0 H GLN A 18 -7.256 1.039 0.583 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.558 -0.678 0.782 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.167 2.313 1.312 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.694 1.481 1.522 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.706 -0.013 3.219 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.113 0.662 2.939 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -8.359 0.941 5.404 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.049 2.468 5.964 1.00 0.00 H new ATOM 267 N ARG A 19 -9.032 1.413 -1.698 1.00 0.00 N ATOM 268 CA ARG A 19 -9.445 1.882 -3.017 1.00 0.00 C ATOM 269 C ARG A 19 -9.158 0.891 -4.130 1.00 0.00 C ATOM 270 O ARG A 19 -9.800 0.952 -5.178 1.00 0.00 O ATOM 271 CB ARG A 19 -8.843 3.266 -3.378 1.00 0.00 C ATOM 272 CG ARG A 19 -9.323 4.411 -2.462 1.00 0.00 C ATOM 273 CD ARG A 19 -10.848 4.595 -2.367 1.00 0.00 C ATOM 274 NE ARG A 19 -11.425 4.714 -3.754 1.00 0.00 N ATOM 275 CZ ARG A 19 -12.717 4.380 -4.068 1.00 0.00 C ATOM 276 NH1 ARG A 19 -13.593 3.976 -3.105 1.00 0.00 N ATOM 277 NH2 ARG A 19 -13.130 4.446 -5.368 1.00 0.00 N ATOM 0 H ARG A 19 -8.075 1.681 -1.467 1.00 0.00 H new ATOM 0 HA ARG A 19 -10.527 1.986 -2.939 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.756 3.204 -3.327 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.100 3.506 -4.410 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.933 4.237 -1.459 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.884 5.344 -2.817 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.296 3.749 -1.846 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.082 5.487 -1.786 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.822 5.062 -4.499 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.291 3.918 -2.132 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.551 3.731 -3.357 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.479 4.742 -6.095 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.089 4.199 -5.611 1.00 0.00 H new ATOM 291 N LEU A 20 -8.199 -0.059 -3.926 1.00 0.00 N ATOM 292 CA LEU A 20 -7.930 -1.188 -4.805 1.00 0.00 C ATOM 293 C LEU A 20 -8.778 -2.378 -4.386 1.00 0.00 C ATOM 294 O LEU A 20 -9.461 -2.972 -5.219 1.00 0.00 O ATOM 295 CB LEU A 20 -6.414 -1.530 -4.882 1.00 0.00 C ATOM 296 CG LEU A 20 -6.037 -2.807 -5.687 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.470 -2.750 -7.165 1.00 0.00 C ATOM 298 CD2 LEU A 20 -4.539 -3.136 -5.584 1.00 0.00 C ATOM 0 H LEU A 20 -7.584 -0.040 -3.113 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.213 -0.910 -5.820 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.893 -0.680 -5.324 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.036 -1.642 -3.866 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.602 -3.613 -5.218 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.176 -3.672 -7.666 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.552 -2.635 -7.223 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.989 -1.902 -7.653 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.323 -4.035 -6.162 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.956 -2.303 -5.977 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.274 -3.303 -4.540 1.00 0.00 H new ATOM 310 N HIS A 21 -8.751 -2.748 -3.072 1.00 0.00 N ATOM 311 CA HIS A 21 -9.511 -3.845 -2.515 1.00 0.00 C ATOM 312 C HIS A 21 -10.375 -3.283 -1.414 1.00 0.00 C ATOM 313 O HIS A 21 -11.287 -2.508 -1.694 1.00 0.00 O ATOM 314 CB HIS A 21 -8.663 -5.100 -2.115 1.00 0.00 C ATOM 315 CG HIS A 21 -7.222 -4.966 -1.672 1.00 0.00 C ATOM 316 ND1 HIS A 21 -6.620 -5.968 -0.937 1.00 0.00 N ATOM 317 CD2 HIS A 21 -6.201 -4.158 -2.078 1.00 0.00 C ATOM 318 CE1 HIS A 21 -5.291 -5.709 -0.926 1.00 0.00 C ATOM 319 NE2 HIS A 21 -4.991 -4.625 -1.609 1.00 0.00 N ATOM 0 H HIS A 21 -8.180 -2.265 -2.378 1.00 0.00 H new ATOM 0 HA HIS A 21 -10.149 -4.271 -3.290 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -9.198 -5.601 -1.309 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.671 -5.775 -2.971 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -6.323 -3.273 -2.684 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.562 -6.321 -0.416 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.067 -4.219 -1.759 1.00 0.00 H new ATOM 327 N ASN A 22 -10.126 -3.686 -0.145 1.00 0.00 N ATOM 328 CA ASN A 22 -10.954 -3.344 0.997 1.00 0.00 C ATOM 329 C ASN A 22 -10.249 -3.843 2.239 1.00 0.00 C ATOM 330 O ASN A 22 -10.807 -4.633 3.001 1.00 0.00 O ATOM 331 CB ASN A 22 -12.448 -3.848 0.926 1.00 0.00 C ATOM 332 CG ASN A 22 -12.634 -5.293 0.404 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.807 -5.501 -0.803 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.623 -6.292 1.336 1.00 0.00 N ATOM 0 H ASN A 22 -9.325 -4.268 0.100 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.064 -2.260 1.010 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.885 -3.780 1.922 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.012 -3.172 0.284 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.761 -7.260 1.047 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.476 -6.069 2.321 1.00 0.00 H new ATOM 341 N THR A 23 -8.992 -3.387 2.491 1.00 0.00 N ATOM 342 CA THR A 23 -8.212 -3.860 3.625 1.00 0.00 C ATOM 343 C THR A 23 -7.374 -2.717 4.158 1.00 0.00 C ATOM 344 O THR A 23 -7.329 -1.632 3.584 1.00 0.00 O ATOM 345 CB THR A 23 -7.456 -5.165 3.325 1.00 0.00 C ATOM 346 OG1 THR A 23 -7.085 -5.854 4.508 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.231 -4.995 2.410 1.00 0.00 C ATOM 0 H THR A 23 -8.515 -2.694 1.915 1.00 0.00 H new ATOM 0 HA THR A 23 -8.875 -4.161 4.436 1.00 0.00 H new ATOM 0 HB THR A 23 -8.177 -5.768 2.772 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.619 -6.671 4.592 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.758 -5.964 2.251 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.547 -4.584 1.451 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.518 -4.316 2.878 1.00 0.00 H new ATOM 355 N SER A 24 -6.726 -2.957 5.325 1.00 0.00 N ATOM 356 CA SER A 24 -6.087 -1.969 6.162 1.00 0.00 C ATOM 357 C SER A 24 -4.869 -2.647 6.753 1.00 0.00 C ATOM 358 O SER A 24 -4.522 -2.425 7.911 1.00 0.00 O ATOM 359 CB SER A 24 -7.047 -1.360 7.234 1.00 0.00 C ATOM 360 OG SER A 24 -7.738 -2.337 8.010 1.00 0.00 O ATOM 0 H SER A 24 -6.643 -3.899 5.707 1.00 0.00 H new ATOM 0 HA SER A 24 -5.791 -1.097 5.579 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.471 -0.720 7.902 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.777 -0.724 6.734 1.00 0.00 H new ATOM 0 HG SER A 24 -8.318 -1.888 8.660 1.00 0.00 H new ATOM 366 N ARG A 25 -4.182 -3.500 5.943 1.00 0.00 N ATOM 367 CA ARG A 25 -2.856 -4.009 6.216 1.00 0.00 C ATOM 368 C ARG A 25 -2.176 -3.908 4.880 1.00 0.00 C ATOM 369 O ARG A 25 -2.588 -4.532 3.906 1.00 0.00 O ATOM 370 CB ARG A 25 -2.727 -5.429 6.838 1.00 0.00 C ATOM 371 CG ARG A 25 -3.727 -6.490 6.359 1.00 0.00 C ATOM 372 CD ARG A 25 -5.007 -6.490 7.200 1.00 0.00 C ATOM 373 NE ARG A 25 -5.935 -7.529 6.627 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.582 -8.487 7.361 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.384 -8.603 8.706 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.442 -9.343 6.734 1.00 0.00 N ATOM 0 H ARG A 25 -4.567 -3.847 5.065 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.405 -3.425 7.018 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.721 -5.797 6.638 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.823 -5.336 7.920 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.979 -6.306 5.315 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.262 -7.475 6.406 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.779 -6.714 8.242 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.476 -5.506 7.181 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.093 -7.518 5.619 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.744 -7.969 9.184 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.876 -9.324 9.234 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.597 -9.265 5.729 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.929 -10.060 7.271 1.00 0.00 H new ATOM 390 N GLY A 26 -1.123 -3.065 4.830 1.00 0.00 N ATOM 391 CA GLY A 26 -0.418 -2.694 3.630 1.00 0.00 C ATOM 392 C GLY A 26 0.533 -1.596 3.975 1.00 0.00 C ATOM 393 O GLY A 26 0.159 -0.631 4.632 1.00 0.00 O ATOM 0 H GLY A 26 -0.743 -2.619 5.665 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.120 -3.551 3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.119 -2.364 2.863 1.00 0.00 H new ATOM 397 N LYS A 27 1.804 -1.734 3.523 1.00 0.00 N ATOM 398 CA LYS A 27 2.934 -0.899 3.862 1.00 0.00 C ATOM 399 C LYS A 27 3.724 -0.870 2.578 1.00 0.00 C ATOM 400 O LYS A 27 3.565 -1.748 1.731 1.00 0.00 O ATOM 401 CB LYS A 27 3.713 -1.463 5.104 1.00 0.00 C ATOM 402 CG LYS A 27 5.199 -1.860 4.956 1.00 0.00 C ATOM 403 CD LYS A 27 5.822 -2.499 6.212 1.00 0.00 C ATOM 404 CE LYS A 27 6.063 -1.511 7.362 1.00 0.00 C ATOM 405 NZ LYS A 27 6.756 -2.177 8.492 1.00 0.00 N ATOM 0 H LYS A 27 2.060 -2.480 2.876 1.00 0.00 H new ATOM 0 HA LYS A 27 2.673 0.108 4.186 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.652 -0.715 5.894 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.174 -2.343 5.456 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.293 -2.558 4.125 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.774 -0.972 4.693 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.168 -3.297 6.563 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.771 -2.961 5.939 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.661 -0.671 7.007 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.111 -1.103 7.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.909 -1.491 9.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.172 -2.963 8.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.673 -2.545 8.168 1.00 0.00 H new ATOM 419 N CYS A 28 4.607 0.149 2.401 1.00 0.00 N ATOM 420 CA CYS A 28 5.446 0.320 1.228 1.00 0.00 C ATOM 421 C CYS A 28 6.880 0.023 1.560 1.00 0.00 C ATOM 422 O CYS A 28 7.247 -0.162 2.720 1.00 0.00 O ATOM 423 CB CYS A 28 5.300 1.744 0.625 1.00 0.00 C ATOM 424 SG CYS A 28 5.708 3.197 1.642 1.00 0.00 S ATOM 0 H CYS A 28 4.743 0.881 3.098 1.00 0.00 H new ATOM 0 HA CYS A 28 5.112 -0.390 0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.924 1.785 -0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.266 1.855 0.297 1.00 0.00 H new ATOM 429 N MET A 29 7.734 0.002 0.500 1.00 0.00 N ATOM 430 CA MET A 29 9.159 -0.238 0.556 1.00 0.00 C ATOM 431 C MET A 29 9.867 1.102 0.555 1.00 0.00 C ATOM 432 O MET A 29 9.619 1.934 1.427 1.00 0.00 O ATOM 433 CB MET A 29 9.600 -1.214 -0.567 1.00 0.00 C ATOM 434 CG MET A 29 10.813 -2.076 -0.179 1.00 0.00 C ATOM 435 SD MET A 29 11.358 -3.205 -1.499 1.00 0.00 S ATOM 436 CE MET A 29 12.574 -4.083 -0.473 1.00 0.00 C ATOM 0 H MET A 29 7.407 0.163 -0.453 1.00 0.00 H new ATOM 0 HA MET A 29 9.442 -0.747 1.478 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.765 -1.867 -0.821 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.841 -0.642 -1.463 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.641 -1.421 0.092 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.564 -2.660 0.707 1.00 0.00 H new ATOM 0 HE1 MET A 29 13.064 -4.853 -1.068 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.320 -3.377 -0.109 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.068 -4.546 0.374 1.00 0.00 H new ATOM 446 N ASN A 30 10.760 1.351 -0.435 1.00 0.00 N ATOM 447 CA ASN A 30 11.497 2.594 -0.621 1.00 0.00 C ATOM 448 C ASN A 30 10.742 3.655 -1.406 1.00 0.00 C ATOM 449 O ASN A 30 10.858 4.844 -1.112 1.00 0.00 O ATOM 450 CB ASN A 30 12.939 2.361 -1.185 1.00 0.00 C ATOM 451 CG ASN A 30 13.031 1.560 -2.506 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.077 0.951 -3.000 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.270 1.571 -3.090 1.00 0.00 N ATOM 0 H ASN A 30 10.984 0.654 -1.145 1.00 0.00 H new ATOM 0 HA ASN A 30 11.606 3.002 0.384 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.408 3.333 -1.339 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.524 1.841 -0.427 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.428 1.065 -3.962 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.035 2.085 -2.653 1.00 0.00 H new ATOM 460 N LYS A 31 10.001 3.233 -2.461 1.00 0.00 N ATOM 461 CA LYS A 31 9.560 4.097 -3.542 1.00 0.00 C ATOM 462 C LYS A 31 8.124 3.890 -3.965 1.00 0.00 C ATOM 463 O LYS A 31 7.586 4.784 -4.616 1.00 0.00 O ATOM 464 CB LYS A 31 10.427 3.900 -4.817 1.00 0.00 C ATOM 465 CG LYS A 31 11.866 4.420 -4.672 1.00 0.00 C ATOM 466 CD LYS A 31 12.764 4.057 -5.863 1.00 0.00 C ATOM 467 CE LYS A 31 14.217 4.509 -5.658 1.00 0.00 C ATOM 468 NZ LYS A 31 15.078 4.063 -6.778 1.00 0.00 N ATOM 0 H LYS A 31 9.698 2.265 -2.570 1.00 0.00 H new ATOM 0 HA LYS A 31 9.664 5.099 -3.127 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.457 2.839 -5.065 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.948 4.410 -5.653 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.844 5.504 -4.559 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.302 4.013 -3.760 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.740 2.978 -6.017 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.367 4.517 -6.768 1.00 0.00 H new ATOM 0 HE2 LYS A 31 14.255 5.595 -5.576 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.598 4.105 -4.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 16.054 4.382 -6.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 15.058 3.025 -6.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.727 4.469 -7.669 1.00 0.00 H new ATOM 482 N LYS A 32 7.465 2.731 -3.686 1.00 0.00 N ATOM 483 CA LYS A 32 6.197 2.424 -4.321 1.00 0.00 C ATOM 484 C LYS A 32 5.364 1.706 -3.323 1.00 0.00 C ATOM 485 O LYS A 32 5.890 1.002 -2.464 1.00 0.00 O ATOM 486 CB LYS A 32 6.320 1.647 -5.661 1.00 0.00 C ATOM 487 CG LYS A 32 6.860 0.206 -5.622 1.00 0.00 C ATOM 488 CD LYS A 32 5.788 -0.894 -5.488 1.00 0.00 C ATOM 489 CE LYS A 32 6.336 -2.319 -5.637 1.00 0.00 C ATOM 490 NZ LYS A 32 5.247 -3.314 -5.488 1.00 0.00 N ATOM 0 H LYS A 32 7.800 2.020 -3.036 1.00 0.00 H new ATOM 0 HA LYS A 32 5.722 3.358 -4.620 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.332 1.620 -6.121 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.964 2.226 -6.323 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.432 0.025 -6.532 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.554 0.118 -4.786 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.306 -0.801 -4.515 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.018 -0.731 -6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.809 -2.433 -6.612 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.106 -2.499 -4.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.636 -4.273 -5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.814 -3.216 -4.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.526 -3.152 -6.220 1.00 0.00 H new HETATM 504 N ABA A 33 4.013 1.847 -3.444 1.00 0.00 N HETATM 505 CA ABA A 33 3.012 1.348 -2.532 1.00 0.00 C HETATM 506 C ABA A 33 2.750 -0.124 -2.777 1.00 0.00 C HETATM 507 O ABA A 33 2.739 -0.575 -3.921 1.00 0.00 O HETATM 508 CB ABA A 33 1.743 2.210 -2.696 1.00 0.00 C HETATM 509 CG ABA A 33 0.648 1.874 -1.694 1.00 0.00 C HETATM 0 HG3 ABA A 33 1.020 2.031 -0.682 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.352 0.832 -1.814 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.214 2.518 -1.867 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.353 2.080 -3.706 1.00 0.00 H new HETATM 0 HB2 ABA A 33 2.011 3.261 -2.590 1.00 0.00 H new HETATM 0 HA ABA A 33 3.358 1.425 -1.501 1.00 0.00 H new ATOM 517 N ARG A 34 2.562 -0.904 -1.684 1.00 0.00 N ATOM 518 CA ARG A 34 2.320 -2.325 -1.740 1.00 0.00 C ATOM 519 C ARG A 34 1.215 -2.564 -0.746 1.00 0.00 C ATOM 520 O ARG A 34 0.752 -1.633 -0.085 1.00 0.00 O ATOM 521 CB ARG A 34 3.613 -3.140 -1.461 1.00 0.00 C ATOM 522 CG ARG A 34 3.630 -4.538 -2.101 1.00 0.00 C ATOM 523 CD ARG A 34 5.025 -5.180 -2.067 1.00 0.00 C ATOM 524 NE ARG A 34 5.002 -6.445 -2.890 1.00 0.00 N ATOM 525 CZ ARG A 34 5.108 -7.711 -2.378 1.00 0.00 C ATOM 526 NH1 ARG A 34 5.224 -7.928 -1.038 1.00 0.00 N ATOM 527 NH2 ARG A 34 5.096 -8.778 -3.231 1.00 0.00 N ATOM 0 H ARG A 34 2.579 -0.535 -0.733 1.00 0.00 H new ATOM 0 HA ARG A 34 2.020 -2.665 -2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.471 -2.575 -1.827 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.737 -3.245 -0.383 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.923 -5.183 -1.578 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.291 -4.466 -3.134 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.768 -4.487 -2.462 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.312 -5.404 -1.040 1.00 0.00 H new ATOM 0 HE ARG A 34 4.900 -6.350 -3.900 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.233 -7.138 -0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.302 -8.880 -0.680 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.009 -8.627 -4.236 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.174 -9.726 -2.863 1.00 0.00 H new ATOM 541 N CYS A 35 0.749 -3.830 -0.622 1.00 0.00 N ATOM 542 CA CYS A 35 -0.327 -4.205 0.252 1.00 0.00 C ATOM 543 C CYS A 35 0.053 -5.578 0.731 1.00 0.00 C ATOM 544 O CYS A 35 0.878 -6.260 0.127 1.00 0.00 O ATOM 545 CB CYS A 35 -1.738 -4.136 -0.395 1.00 0.00 C ATOM 546 SG CYS A 35 -3.033 -3.862 0.857 1.00 0.00 S ATOM 0 H CYS A 35 1.135 -4.615 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.436 -3.497 1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.764 -3.331 -1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.939 -5.063 -0.932 1.00 0.00 H new ATOM 551 N TYR A 36 -0.517 -5.982 1.885 1.00 0.00 N ATOM 552 CA TYR A 36 -0.063 -7.108 2.665 1.00 0.00 C ATOM 553 C TYR A 36 -1.309 -7.715 3.247 1.00 0.00 C ATOM 554 O TYR A 36 -1.488 -7.774 4.460 1.00 0.00 O ATOM 555 CB TYR A 36 0.908 -6.607 3.771 1.00 0.00 C ATOM 556 CG TYR A 36 2.296 -6.434 3.217 1.00 0.00 C ATOM 557 CD1 TYR A 36 3.006 -7.524 2.683 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.899 -5.166 3.209 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.286 -7.344 2.145 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.171 -4.979 2.661 1.00 0.00 C ATOM 561 CZ TYR A 36 4.867 -6.068 2.124 1.00 0.00 C ATOM 562 OH TYR A 36 6.151 -5.874 1.567 1.00 0.00 O ATOM 0 H TYR A 36 -1.324 -5.510 2.294 1.00 0.00 H new ATOM 0 HA TYR A 36 0.484 -7.845 2.077 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.551 -5.660 4.174 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.926 -7.318 4.597 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.560 -8.508 2.688 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.372 -4.323 3.632 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.827 -8.189 1.746 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.616 -3.995 2.652 1.00 0.00 H new ATOM 0 HH TYR A 36 6.398 -4.928 1.635 1.00 0.00 H new ATOM 572 N SER A 37 -2.207 -8.186 2.346 1.00 0.00 N ATOM 573 CA SER A 37 -3.508 -8.742 2.661 1.00 0.00 C ATOM 574 C SER A 37 -3.350 -10.223 3.050 1.00 0.00 C ATOM 575 O SER A 37 -2.858 -11.007 2.198 1.00 0.00 O ATOM 576 CB SER A 37 -4.474 -8.617 1.456 1.00 0.00 C ATOM 577 OG SER A 37 -5.804 -8.992 1.800 1.00 0.00 O ATOM 578 OXT SER A 37 -3.721 -10.577 4.200 1.00 0.00 O ATOM 0 H SER A 37 -2.018 -8.180 1.344 1.00 0.00 H new ATOM 0 HA SER A 37 -3.931 -8.183 3.495 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.469 -7.590 1.092 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.119 -9.246 0.640 1.00 0.00 H new ATOM 0 HG SER A 37 -6.384 -8.898 1.015 1.00 0.00 H new TER 584 SER A 37