USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 325 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 26 ASN :FLIP amide:sc= -2.89 F(o=-3.3!,f=-2.8) USER MOD Set 1.2: A 28 GLN :FLIP amide:sc= 0.106 F(o=-3.4,f=-2.8) USER MOD Set 2.1: A 22 TYR OH : rot 180:sc= -0.553 USER MOD Set 2.2: A 27 GLN : amide:sc= -0.222 X(o=-0.77,f=-0.46) USER MOD Single : A 1 CYS N :NH3+ -153:sc= 1.03 (180deg=0.512) USER MOD Single : A 3 SER OG : rot 15:sc= -0.048! USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -151:sc= -0.0381 (180deg=-0.348) USER MOD Single : A 12 LYS NZ :NH3+ -153:sc= -0.206 (180deg=-1.05) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.89! C(o=-2.9!,f=-13!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.247 USER MOD Single : A 30 SER OG : rot 180:sc= 0.0748 USER MOD Single : A 34 LYS NZ :NH3+ 165:sc= -0.114 (180deg=-1.29!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.440 -10.425 -0.336 1.00 0.00 N ATOM 2 CA CYS A 1 4.116 -9.002 -0.657 1.00 0.00 C ATOM 3 C CYS A 1 4.231 -8.144 0.616 1.00 0.00 C ATOM 4 O CYS A 1 4.277 -8.655 1.716 1.00 0.00 O ATOM 5 CB CYS A 1 2.690 -8.923 -1.211 1.00 0.00 C ATOM 6 SG CYS A 1 1.641 -10.135 -0.368 1.00 0.00 S ATOM 0 H1 CYS A 1 4.807 -10.898 -1.186 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.159 -10.456 0.415 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.580 -10.912 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 1 4.817 -8.626 -1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.289 -7.919 -1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.695 -9.115 -2.284 1.00 0.00 H new ATOM 13 N GLY A 2 4.299 -6.843 0.473 1.00 0.00 N ATOM 14 CA GLY A 2 4.439 -5.966 1.674 1.00 0.00 C ATOM 15 C GLY A 2 3.258 -6.151 2.641 1.00 0.00 C ATOM 16 O GLY A 2 3.307 -6.959 3.546 1.00 0.00 O ATOM 0 H GLY A 2 4.264 -6.353 -0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.372 -6.196 2.188 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.496 -4.923 1.361 1.00 0.00 H new ATOM 20 N SER A 3 2.216 -5.376 2.466 1.00 0.00 N ATOM 21 CA SER A 3 1.019 -5.445 3.374 1.00 0.00 C ATOM 22 C SER A 3 1.214 -4.534 4.591 1.00 0.00 C ATOM 23 O SER A 3 2.160 -3.775 4.678 1.00 0.00 O ATOM 24 CB SER A 3 0.806 -6.878 3.871 1.00 0.00 C ATOM 25 OG SER A 3 -0.577 -7.084 4.129 1.00 0.00 O ATOM 0 H SER A 3 2.139 -4.685 1.720 1.00 0.00 H new ATOM 0 HA SER A 3 0.150 -5.118 2.803 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.159 -7.590 3.125 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.387 -7.051 4.777 1.00 0.00 H new ATOM 0 HG SER A 3 -1.098 -6.366 3.712 1.00 0.00 H new ATOM 31 N LYS A 4 0.301 -4.597 5.521 1.00 0.00 N ATOM 32 CA LYS A 4 0.378 -3.737 6.737 1.00 0.00 C ATOM 33 C LYS A 4 1.817 -3.721 7.274 1.00 0.00 C ATOM 34 O LYS A 4 2.429 -4.749 7.475 1.00 0.00 O ATOM 35 CB LYS A 4 -0.620 -4.301 7.758 1.00 0.00 C ATOM 36 CG LYS A 4 -0.394 -3.718 9.145 1.00 0.00 C ATOM 37 CD LYS A 4 -1.521 -4.175 10.068 1.00 0.00 C ATOM 38 CE LYS A 4 -1.246 -3.677 11.486 1.00 0.00 C ATOM 39 NZ LYS A 4 -2.147 -4.385 12.444 1.00 0.00 N ATOM 0 H LYS A 4 -0.508 -5.218 5.489 1.00 0.00 H new ATOM 0 HA LYS A 4 0.117 -2.702 6.516 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.637 -4.082 7.432 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.525 -5.386 7.799 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.569 -4.044 9.538 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.366 -2.629 9.096 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.476 -3.788 9.713 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.595 -5.262 10.060 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.204 -3.856 11.750 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.410 -2.601 11.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.961 -4.047 13.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.138 -4.193 12.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.970 -5.409 12.395 1.00 0.00 H new ATOM 53 N ARG A 5 2.376 -2.541 7.463 1.00 0.00 N ATOM 54 CA ARG A 5 3.792 -2.437 7.934 1.00 0.00 C ATOM 55 C ARG A 5 4.620 -3.397 7.084 1.00 0.00 C ATOM 56 O ARG A 5 4.889 -4.512 7.477 1.00 0.00 O ATOM 57 CB ARG A 5 3.925 -2.808 9.428 1.00 0.00 C ATOM 58 CG ARG A 5 2.565 -2.708 10.141 1.00 0.00 C ATOM 59 CD ARG A 5 2.423 -1.380 10.878 1.00 0.00 C ATOM 60 NE ARG A 5 1.371 -1.534 11.927 1.00 0.00 N ATOM 61 CZ ARG A 5 1.539 -1.008 13.111 1.00 0.00 C ATOM 62 NH1 ARG A 5 2.608 -0.307 13.370 1.00 0.00 N ATOM 63 NH2 ARG A 5 0.637 -1.191 14.037 1.00 0.00 N ATOM 0 H ARG A 5 1.907 -1.648 7.310 1.00 0.00 H new ATOM 0 HA ARG A 5 4.140 -1.409 7.830 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.316 -3.821 9.522 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.642 -2.144 9.910 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.761 -2.810 9.412 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.461 -3.532 10.847 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.372 -1.094 11.332 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.151 -0.587 10.182 1.00 0.00 H new ATOM 0 HE ARG A 5 0.518 -2.052 11.718 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.315 -0.169 12.648 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.737 0.103 14.295 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.196 -1.744 13.835 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.766 -0.781 14.962 1.00 0.00 H new ATOM 77 N ALA A 6 4.991 -2.982 5.901 1.00 0.00 N ATOM 78 CA ALA A 6 5.757 -3.898 5.010 1.00 0.00 C ATOM 79 C ALA A 6 6.105 -3.193 3.701 1.00 0.00 C ATOM 80 O ALA A 6 5.256 -2.654 3.021 1.00 0.00 O ATOM 81 CB ALA A 6 4.877 -5.098 4.683 1.00 0.00 C ATOM 0 H ALA A 6 4.798 -2.057 5.517 1.00 0.00 H new ATOM 0 HA ALA A 6 6.674 -4.205 5.513 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.421 -5.781 4.031 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.608 -5.614 5.605 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.972 -4.759 4.179 1.00 0.00 H new ATOM 87 N TRP A 7 7.361 -3.199 3.356 1.00 0.00 N ATOM 88 CA TRP A 7 7.826 -2.539 2.104 1.00 0.00 C ATOM 89 C TRP A 7 7.031 -3.018 0.881 1.00 0.00 C ATOM 90 O TRP A 7 6.735 -4.185 0.731 1.00 0.00 O ATOM 91 CB TRP A 7 9.309 -2.868 1.933 1.00 0.00 C ATOM 92 CG TRP A 7 9.763 -2.579 0.539 1.00 0.00 C ATOM 93 CD1 TRP A 7 9.923 -1.347 0.010 1.00 0.00 C ATOM 94 CD2 TRP A 7 10.139 -3.525 -0.503 1.00 0.00 C ATOM 95 NE1 TRP A 7 10.372 -1.475 -1.293 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.518 -2.800 -1.655 1.00 0.00 C ATOM 97 CE3 TRP A 7 10.183 -4.931 -0.557 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.932 -3.446 -2.823 1.00 0.00 C ATOM 99 CZ3 TRP A 7 10.598 -5.585 -1.729 1.00 0.00 C ATOM 100 CH2 TRP A 7 10.973 -4.844 -2.859 1.00 0.00 C ATOM 0 H TRP A 7 8.101 -3.643 3.900 1.00 0.00 H new ATOM 0 HA TRP A 7 7.670 -1.463 2.179 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.899 -2.284 2.640 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.481 -3.919 2.165 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.732 -0.414 0.520 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.571 -0.688 -1.910 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.896 -5.511 0.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.218 -2.871 -3.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 10.628 -6.664 -1.760 1.00 0.00 H new ATOM 0 HH2 TRP A 7 11.293 -5.352 -3.757 1.00 0.00 H new ATOM 111 N CYS A 8 6.695 -2.103 0.050 1.00 0.00 N ATOM 112 CA CYS A 8 5.927 -2.464 -1.234 1.00 0.00 C ATOM 113 C CYS A 8 6.727 -1.992 -2.460 1.00 0.00 C ATOM 114 O CYS A 8 7.695 -1.270 -2.333 1.00 0.00 O ATOM 115 CB CYS A 8 4.565 -1.742 -1.204 1.00 0.00 C ATOM 116 SG CYS A 8 3.934 -1.542 -2.893 1.00 0.00 S ATOM 0 H CYS A 8 6.899 -1.110 0.167 1.00 0.00 H new ATOM 0 HA CYS A 8 5.782 -3.543 -1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.854 -2.313 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.671 -0.767 -0.728 1.00 0.00 H new ATOM 121 N LYS A 9 6.327 -2.365 -3.650 1.00 0.00 N ATOM 122 CA LYS A 9 7.060 -1.880 -4.863 1.00 0.00 C ATOM 123 C LYS A 9 6.064 -1.140 -5.753 1.00 0.00 C ATOM 124 O LYS A 9 6.375 -0.133 -6.360 1.00 0.00 O ATOM 125 CB LYS A 9 7.682 -3.043 -5.642 1.00 0.00 C ATOM 126 CG LYS A 9 8.571 -2.471 -6.757 1.00 0.00 C ATOM 127 CD LYS A 9 9.860 -1.880 -6.145 1.00 0.00 C ATOM 128 CE LYS A 9 10.138 -0.468 -6.697 1.00 0.00 C ATOM 129 NZ LYS A 9 10.371 0.463 -5.554 1.00 0.00 N ATOM 0 H LYS A 9 5.533 -2.978 -3.835 1.00 0.00 H new ATOM 0 HA LYS A 9 7.871 -1.221 -4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.271 -3.672 -4.975 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.901 -3.673 -6.068 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.823 -3.254 -7.472 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.031 -1.700 -7.306 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.765 -1.838 -5.060 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.704 -2.533 -6.366 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.009 -0.485 -7.353 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.294 -0.125 -7.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.560 1.419 -5.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.528 0.484 -4.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.189 0.136 -5.001 1.00 0.00 H new ATOM 143 N GLU A 10 4.857 -1.625 -5.804 1.00 0.00 N ATOM 144 CA GLU A 10 3.797 -0.963 -6.610 1.00 0.00 C ATOM 145 C GLU A 10 2.475 -1.213 -5.899 1.00 0.00 C ATOM 146 O GLU A 10 2.398 -2.009 -4.989 1.00 0.00 O ATOM 147 CB GLU A 10 3.724 -1.548 -8.019 1.00 0.00 C ATOM 148 CG GLU A 10 5.070 -1.383 -8.727 1.00 0.00 C ATOM 149 CD GLU A 10 4.946 -1.892 -10.163 1.00 0.00 C ATOM 150 OE1 GLU A 10 4.185 -1.304 -10.914 1.00 0.00 O ATOM 151 OE2 GLU A 10 5.607 -2.866 -10.486 1.00 0.00 O ATOM 0 H GLU A 10 4.555 -2.466 -5.313 1.00 0.00 H new ATOM 0 HA GLU A 10 4.015 0.101 -6.703 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.457 -2.604 -7.969 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.941 -1.048 -8.589 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.370 -0.335 -8.724 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.844 -1.938 -8.197 1.00 0.00 H new ATOM 158 N LYS A 11 1.436 -0.559 -6.303 1.00 0.00 N ATOM 159 CA LYS A 11 0.128 -0.775 -5.631 1.00 0.00 C ATOM 160 C LYS A 11 -0.248 -2.250 -5.753 1.00 0.00 C ATOM 161 O LYS A 11 -1.007 -2.780 -4.966 1.00 0.00 O ATOM 162 CB LYS A 11 -0.928 0.112 -6.298 1.00 0.00 C ATOM 163 CG LYS A 11 -2.314 -0.123 -5.680 1.00 0.00 C ATOM 164 CD LYS A 11 -2.324 0.282 -4.197 1.00 0.00 C ATOM 165 CE LYS A 11 -3.469 1.266 -3.945 1.00 0.00 C ATOM 166 NZ LYS A 11 -3.185 2.537 -4.670 1.00 0.00 N ATOM 0 H LYS A 11 1.429 0.116 -7.068 1.00 0.00 H new ATOM 0 HA LYS A 11 0.189 -0.511 -4.575 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.650 1.160 -6.188 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.962 -0.098 -7.367 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.063 0.453 -6.224 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.587 -1.174 -5.777 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.444 -0.601 -3.569 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.372 0.739 -3.927 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.413 0.841 -4.286 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.573 1.457 -2.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.626 3.331 -4.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.157 2.686 -4.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.574 2.482 -5.633 1.00 0.00 H new ATOM 180 N LYS A 12 0.286 -2.914 -6.741 1.00 0.00 N ATOM 181 CA LYS A 12 -0.016 -4.361 -6.939 1.00 0.00 C ATOM 182 C LYS A 12 1.033 -5.251 -6.246 1.00 0.00 C ATOM 183 O LYS A 12 0.726 -6.330 -5.784 1.00 0.00 O ATOM 184 CB LYS A 12 -0.027 -4.663 -8.437 1.00 0.00 C ATOM 185 CG LYS A 12 -0.186 -6.169 -8.652 1.00 0.00 C ATOM 186 CD LYS A 12 -0.336 -6.463 -10.145 1.00 0.00 C ATOM 187 CE LYS A 12 -0.240 -7.971 -10.376 1.00 0.00 C ATOM 188 NZ LYS A 12 1.115 -8.438 -9.967 1.00 0.00 N ATOM 0 H LYS A 12 0.925 -2.512 -7.427 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.989 -4.577 -6.498 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.844 -4.127 -8.921 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.898 -4.315 -8.896 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.680 -6.697 -8.253 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.059 -6.533 -8.110 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.294 -6.089 -10.507 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.441 -5.947 -10.709 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.007 -8.490 -9.801 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.418 -8.203 -11.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.366 -9.291 -10.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.812 -7.690 -10.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.114 -8.659 -8.951 1.00 0.00 H new ATOM 202 N ASP A 13 2.269 -4.827 -6.203 1.00 0.00 N ATOM 203 CA ASP A 13 3.336 -5.667 -5.578 1.00 0.00 C ATOM 204 C ASP A 13 3.061 -5.863 -4.085 1.00 0.00 C ATOM 205 O ASP A 13 3.735 -6.620 -3.412 1.00 0.00 O ATOM 206 CB ASP A 13 4.685 -4.977 -5.778 1.00 0.00 C ATOM 207 CG ASP A 13 5.504 -5.743 -6.817 1.00 0.00 C ATOM 208 OD1 ASP A 13 5.378 -5.432 -7.991 1.00 0.00 O ATOM 209 OD2 ASP A 13 6.240 -6.633 -6.424 1.00 0.00 O ATOM 0 H ASP A 13 2.587 -3.932 -6.575 1.00 0.00 H new ATOM 0 HA ASP A 13 3.348 -6.649 -6.051 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.534 -3.949 -6.106 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.227 -4.934 -4.833 1.00 0.00 H new ATOM 214 N CYS A 14 2.078 -5.191 -3.570 1.00 0.00 N ATOM 215 CA CYS A 14 1.743 -5.330 -2.126 1.00 0.00 C ATOM 216 C CYS A 14 0.656 -6.389 -1.968 1.00 0.00 C ATOM 217 O CYS A 14 -0.022 -6.737 -2.913 1.00 0.00 O ATOM 218 CB CYS A 14 1.254 -3.983 -1.606 1.00 0.00 C ATOM 219 SG CYS A 14 0.522 -4.158 0.023 1.00 0.00 S ATOM 0 H CYS A 14 1.484 -4.544 -4.089 1.00 0.00 H new ATOM 0 HA CYS A 14 2.620 -5.637 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.087 -3.281 -1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.521 -3.566 -2.296 1.00 0.00 H new ATOM 224 N CYS A 15 0.495 -6.929 -0.790 1.00 0.00 N ATOM 225 CA CYS A 15 -0.519 -7.974 -0.601 1.00 0.00 C ATOM 226 C CYS A 15 -1.876 -7.433 -1.023 1.00 0.00 C ATOM 227 O CYS A 15 -2.210 -6.291 -0.780 1.00 0.00 O ATOM 228 CB CYS A 15 -0.536 -8.384 0.868 1.00 0.00 C ATOM 229 SG CYS A 15 1.028 -9.192 1.309 1.00 0.00 S ATOM 0 H CYS A 15 1.029 -6.683 0.044 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.286 -8.847 -1.210 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.691 -7.507 1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.369 -9.061 1.055 1.00 0.00 H new ATOM 234 N CYS A 16 -2.659 -8.238 -1.674 1.00 0.00 N ATOM 235 CA CYS A 16 -3.977 -7.757 -2.127 1.00 0.00 C ATOM 236 C CYS A 16 -4.779 -7.263 -0.925 1.00 0.00 C ATOM 237 O CYS A 16 -4.912 -7.945 0.073 1.00 0.00 O ATOM 238 CB CYS A 16 -4.710 -8.908 -2.816 1.00 0.00 C ATOM 239 SG CYS A 16 -4.581 -8.751 -4.620 1.00 0.00 S ATOM 0 H CYS A 16 -2.440 -9.206 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.856 -6.932 -2.829 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.287 -9.860 -2.496 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.759 -8.909 -2.519 1.00 0.00 H new ATOM 244 N GLY A 17 -5.314 -6.074 -1.013 1.00 0.00 N ATOM 245 CA GLY A 17 -6.109 -5.521 0.120 1.00 0.00 C ATOM 246 C GLY A 17 -5.285 -4.474 0.875 1.00 0.00 C ATOM 247 O GLY A 17 -5.772 -3.844 1.792 1.00 0.00 O ATOM 0 H GLY A 17 -5.234 -5.461 -1.824 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.028 -5.071 -0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.400 -6.324 0.797 1.00 0.00 H new ATOM 251 N TYR A 18 -4.043 -4.277 0.507 1.00 0.00 N ATOM 252 CA TYR A 18 -3.208 -3.260 1.215 1.00 0.00 C ATOM 253 C TYR A 18 -2.788 -2.172 0.225 1.00 0.00 C ATOM 254 O TYR A 18 -2.491 -2.445 -0.920 1.00 0.00 O ATOM 255 CB TYR A 18 -1.970 -3.943 1.798 1.00 0.00 C ATOM 256 CG TYR A 18 -2.405 -4.896 2.877 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.760 -6.204 2.543 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.473 -4.466 4.205 1.00 0.00 C ATOM 259 CE1 TYR A 18 -3.190 -7.089 3.539 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.900 -5.350 5.204 1.00 0.00 C ATOM 261 CZ TYR A 18 -3.261 -6.660 4.872 1.00 0.00 C ATOM 262 OH TYR A 18 -3.685 -7.529 5.857 1.00 0.00 O ATOM 0 H TYR A 18 -3.574 -4.774 -0.250 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.782 -2.806 2.023 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.431 -4.478 1.016 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.285 -3.199 2.205 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.703 -6.533 1.516 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.197 -3.454 4.461 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.467 -8.101 3.281 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.951 -5.020 6.231 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.674 -7.072 6.724 1.00 0.00 H new ATOM 272 N ASN A 19 -2.773 -0.938 0.655 1.00 0.00 N ATOM 273 CA ASN A 19 -2.387 0.170 -0.270 1.00 0.00 C ATOM 274 C ASN A 19 -0.882 0.395 -0.164 1.00 0.00 C ATOM 275 O ASN A 19 -0.309 0.265 0.891 1.00 0.00 O ATOM 276 CB ASN A 19 -3.116 1.458 0.126 1.00 0.00 C ATOM 277 CG ASN A 19 -2.363 2.152 1.265 1.00 0.00 C ATOM 278 OD1 ASN A 19 -1.886 1.503 2.175 1.00 0.00 O ATOM 279 ND2 ASN A 19 -2.214 3.449 1.238 1.00 0.00 N ATOM 0 H ASN A 19 -3.010 -0.649 1.604 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.659 -0.096 -1.291 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.188 2.125 -0.733 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.135 1.229 0.438 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.697 3.919 1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.615 3.993 0.474 1.00 0.00 H new ATOM 286 N CYS A 20 -0.244 0.719 -1.254 1.00 0.00 N ATOM 287 CA CYS A 20 1.220 0.929 -1.237 1.00 0.00 C ATOM 288 C CYS A 20 1.567 2.389 -0.946 1.00 0.00 C ATOM 289 O CYS A 20 0.988 3.303 -1.499 1.00 0.00 O ATOM 290 CB CYS A 20 1.754 0.542 -2.607 1.00 0.00 C ATOM 291 SG CYS A 20 1.941 -1.248 -2.684 1.00 0.00 S ATOM 0 H CYS A 20 -0.685 0.847 -2.165 1.00 0.00 H new ATOM 0 HA CYS A 20 1.668 0.321 -0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.072 0.882 -3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.713 1.028 -2.788 1.00 0.00 H new ATOM 296 N VAL A 21 2.537 2.603 -0.095 1.00 0.00 N ATOM 297 CA VAL A 21 2.974 3.989 0.235 1.00 0.00 C ATOM 298 C VAL A 21 4.428 4.149 -0.209 1.00 0.00 C ATOM 299 O VAL A 21 5.338 3.703 0.459 1.00 0.00 O ATOM 300 CB VAL A 21 2.863 4.210 1.750 1.00 0.00 C ATOM 301 CG1 VAL A 21 3.598 5.494 2.155 1.00 0.00 C ATOM 302 CG2 VAL A 21 1.385 4.331 2.136 1.00 0.00 C ATOM 0 H VAL A 21 3.050 1.867 0.390 1.00 0.00 H new ATOM 0 HA VAL A 21 2.346 4.720 -0.274 1.00 0.00 H new ATOM 0 HB VAL A 21 3.316 3.364 2.266 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.511 5.639 3.232 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.650 5.412 1.883 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.155 6.345 1.638 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.301 4.488 3.211 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.940 5.176 1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.861 3.415 1.861 1.00 0.00 H new ATOM 312 N TYR A 22 4.654 4.782 -1.327 1.00 0.00 N ATOM 313 CA TYR A 22 6.052 4.966 -1.816 1.00 0.00 C ATOM 314 C TYR A 22 6.752 6.028 -0.967 1.00 0.00 C ATOM 315 O TYR A 22 6.377 7.184 -0.973 1.00 0.00 O ATOM 316 CB TYR A 22 6.001 5.407 -3.284 1.00 0.00 C ATOM 317 CG TYR A 22 7.382 5.765 -3.784 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.473 4.929 -3.521 1.00 0.00 C ATOM 319 CD2 TYR A 22 7.566 6.943 -4.522 1.00 0.00 C ATOM 320 CE1 TYR A 22 9.747 5.270 -3.994 1.00 0.00 C ATOM 321 CE2 TYR A 22 8.838 7.284 -4.994 1.00 0.00 C ATOM 322 CZ TYR A 22 9.929 6.447 -4.731 1.00 0.00 C ATOM 323 OH TYR A 22 11.184 6.780 -5.197 1.00 0.00 O ATOM 0 H TYR A 22 3.930 5.181 -1.925 1.00 0.00 H new ATOM 0 HA TYR A 22 6.609 4.032 -1.735 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.584 4.606 -3.895 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.338 6.266 -3.388 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.333 4.021 -2.953 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.724 7.588 -4.726 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.589 4.625 -3.790 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.978 8.192 -5.561 1.00 0.00 H new ATOM 0 HH TYR A 22 11.136 7.626 -5.690 1.00 0.00 H new ATOM 333 N ALA A 23 7.762 5.644 -0.225 1.00 0.00 N ATOM 334 CA ALA A 23 8.474 6.636 0.635 1.00 0.00 C ATOM 335 C ALA A 23 9.701 7.189 -0.089 1.00 0.00 C ATOM 336 O ALA A 23 10.798 6.684 0.047 1.00 0.00 O ATOM 337 CB ALA A 23 8.915 5.971 1.943 1.00 0.00 C ATOM 0 H ALA A 23 8.122 4.691 -0.179 1.00 0.00 H new ATOM 0 HA ALA A 23 7.790 7.456 0.853 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.434 6.700 2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.040 5.598 2.475 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.586 5.141 1.721 1.00 0.00 H new ATOM 343 N TRP A 24 9.527 8.240 -0.835 1.00 0.00 N ATOM 344 CA TRP A 24 10.681 8.855 -1.544 1.00 0.00 C ATOM 345 C TRP A 24 11.823 9.121 -0.553 1.00 0.00 C ATOM 346 O TRP A 24 12.874 9.601 -0.924 1.00 0.00 O ATOM 347 CB TRP A 24 10.243 10.178 -2.179 1.00 0.00 C ATOM 348 CG TRP A 24 9.470 11.008 -1.194 1.00 0.00 C ATOM 349 CD1 TRP A 24 9.244 10.693 0.110 1.00 0.00 C ATOM 350 CD2 TRP A 24 8.814 12.291 -1.417 1.00 0.00 C ATOM 351 NE1 TRP A 24 8.492 11.700 0.688 1.00 0.00 N ATOM 352 CE2 TRP A 24 8.203 12.704 -0.210 1.00 0.00 C ATOM 353 CE3 TRP A 24 8.692 13.126 -2.542 1.00 0.00 C ATOM 354 CZ2 TRP A 24 7.494 13.903 -0.123 1.00 0.00 C ATOM 355 CZ3 TRP A 24 7.981 14.334 -2.457 1.00 0.00 C ATOM 356 CH2 TRP A 24 7.384 14.721 -1.249 1.00 0.00 C ATOM 0 H TRP A 24 8.631 8.703 -0.986 1.00 0.00 H new ATOM 0 HA TRP A 24 11.029 8.172 -2.319 1.00 0.00 H new ATOM 0 HB2 TRP A 24 11.118 10.731 -2.521 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.628 9.980 -3.057 1.00 0.00 H new ATOM 0 HD1 TRP A 24 9.594 9.803 0.612 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.188 11.699 1.662 1.00 0.00 H new ATOM 0 HE3 TRP A 24 9.148 12.836 -3.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.034 14.196 0.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.894 14.968 -3.327 1.00 0.00 H new ATOM 0 HH2 TRP A 24 6.839 15.652 -1.189 1.00 0.00 H new ATOM 367 N TYR A 25 11.621 8.829 0.706 1.00 0.00 N ATOM 368 CA TYR A 25 12.682 9.083 1.722 1.00 0.00 C ATOM 369 C TYR A 25 13.934 8.278 1.370 1.00 0.00 C ATOM 370 O TYR A 25 15.031 8.801 1.327 1.00 0.00 O ATOM 371 CB TYR A 25 12.157 8.647 3.097 1.00 0.00 C ATOM 372 CG TYR A 25 12.086 9.837 4.022 1.00 0.00 C ATOM 373 CD1 TYR A 25 11.066 10.781 3.863 1.00 0.00 C ATOM 374 CD2 TYR A 25 13.037 9.996 5.038 1.00 0.00 C ATOM 375 CE1 TYR A 25 10.996 11.886 4.720 1.00 0.00 C ATOM 376 CE2 TYR A 25 12.968 11.101 5.893 1.00 0.00 C ATOM 377 CZ TYR A 25 11.948 12.047 5.735 1.00 0.00 C ATOM 378 OH TYR A 25 11.881 13.138 6.581 1.00 0.00 O ATOM 0 H TYR A 25 10.761 8.423 1.075 1.00 0.00 H new ATOM 0 HA TYR A 25 12.936 10.143 1.739 1.00 0.00 H new ATOM 0 HB2 TYR A 25 11.170 8.197 2.993 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.811 7.885 3.521 1.00 0.00 H new ATOM 0 HD1 TYR A 25 10.333 10.658 3.080 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.823 9.266 5.161 1.00 0.00 H new ATOM 0 HE1 TYR A 25 10.208 12.614 4.599 1.00 0.00 H new ATOM 0 HE2 TYR A 25 13.702 11.224 6.676 1.00 0.00 H new ATOM 0 HH TYR A 25 12.616 13.096 7.228 1.00 0.00 H new ATOM 388 N ASN A 26 13.778 7.012 1.103 1.00 0.00 N ATOM 389 CA ASN A 26 14.957 6.179 0.742 1.00 0.00 C ATOM 390 C ASN A 26 14.508 5.037 -0.174 1.00 0.00 C ATOM 391 O ASN A 26 14.872 3.892 0.015 1.00 0.00 O ATOM 392 CB ASN A 26 15.599 5.619 2.011 1.00 0.00 C ATOM 393 CG ASN A 26 14.503 5.241 3.005 1.00 0.00 C ATOM 394 OD1 ASN A 26 14.052 6.146 3.831 1.00 0.00 O flip ATOM 395 ND2 ASN A 26 14.043 4.117 3.024 1.00 0.00 N flip ATOM 0 H ASN A 26 12.885 6.519 1.119 1.00 0.00 H new ATOM 0 HA ASN A 26 15.692 6.789 0.218 1.00 0.00 H new ATOM 0 HB2 ASN A 26 16.205 4.746 1.771 1.00 0.00 H new ATOM 0 HB3 ASN A 26 16.267 6.359 2.452 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.396 3.411 2.378 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.304 3.880 3.686 1.00 0.00 H new ATOM 402 N GLN A 27 13.723 5.346 -1.167 1.00 0.00 N ATOM 403 CA GLN A 27 13.243 4.294 -2.107 1.00 0.00 C ATOM 404 C GLN A 27 12.613 3.135 -1.326 1.00 0.00 C ATOM 405 O GLN A 27 12.763 1.984 -1.686 1.00 0.00 O ATOM 406 CB GLN A 27 14.423 3.778 -2.937 1.00 0.00 C ATOM 407 CG GLN A 27 14.981 4.920 -3.790 1.00 0.00 C ATOM 408 CD GLN A 27 13.904 5.412 -4.759 1.00 0.00 C ATOM 409 OE1 GLN A 27 13.221 4.622 -5.380 1.00 0.00 O ATOM 410 NE2 GLN A 27 13.722 6.695 -4.917 1.00 0.00 N ATOM 0 H GLN A 27 13.391 6.289 -1.370 1.00 0.00 H new ATOM 0 HA GLN A 27 12.490 4.722 -2.769 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.200 3.386 -2.281 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.101 2.956 -3.576 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.309 5.739 -3.150 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.855 4.579 -4.345 1.00 0.00 H new ATOM 0 HE21 GLN A 27 14.295 7.359 -4.396 1.00 0.00 H new ATOM 0 HE22 GLN A 27 13.007 7.033 -5.561 1.00 0.00 H new ATOM 419 N GLN A 28 11.903 3.427 -0.266 1.00 0.00 N ATOM 420 CA GLN A 28 11.258 2.337 0.529 1.00 0.00 C ATOM 421 C GLN A 28 9.739 2.549 0.551 1.00 0.00 C ATOM 422 O GLN A 28 9.244 3.501 1.116 1.00 0.00 O ATOM 423 CB GLN A 28 11.791 2.365 1.965 1.00 0.00 C ATOM 424 CG GLN A 28 11.250 1.160 2.741 1.00 0.00 C ATOM 425 CD GLN A 28 11.597 1.314 4.224 1.00 0.00 C ATOM 426 OE1 GLN A 28 12.693 1.936 4.566 1.00 0.00 O flip ATOM 427 NE2 GLN A 28 10.858 0.871 5.082 1.00 0.00 N flip ATOM 0 H GLN A 28 11.742 4.372 0.083 1.00 0.00 H new ATOM 0 HA GLN A 28 11.487 1.374 0.072 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.881 2.346 1.959 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.491 3.291 2.456 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.170 1.087 2.614 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.680 0.238 2.349 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.002 0.385 4.816 1.00 0.00 H new ATOM 0 HE22 GLN A 28 11.095 0.985 6.068 1.00 0.00 H new ATOM 436 N SER A 29 8.993 1.663 -0.050 1.00 0.00 N ATOM 437 CA SER A 29 7.511 1.813 -0.046 1.00 0.00 C ATOM 438 C SER A 29 6.924 0.991 1.100 1.00 0.00 C ATOM 439 O SER A 29 7.620 0.237 1.735 1.00 0.00 O ATOM 440 CB SER A 29 6.940 1.302 -1.362 1.00 0.00 C ATOM 441 OG SER A 29 7.622 1.917 -2.446 1.00 0.00 O ATOM 0 H SER A 29 9.346 0.843 -0.543 1.00 0.00 H new ATOM 0 HA SER A 29 7.256 2.865 0.080 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.045 0.219 -1.420 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.874 1.522 -1.418 1.00 0.00 H new ATOM 0 HG SER A 29 7.255 1.587 -3.293 1.00 0.00 H new ATOM 447 N SER A 30 5.649 1.117 1.359 1.00 0.00 N ATOM 448 CA SER A 30 5.029 0.333 2.452 1.00 0.00 C ATOM 449 C SER A 30 3.610 -0.063 2.064 1.00 0.00 C ATOM 450 O SER A 30 3.262 -0.114 0.904 1.00 0.00 O ATOM 451 CB SER A 30 4.999 1.165 3.732 1.00 0.00 C ATOM 452 OG SER A 30 5.011 0.292 4.855 1.00 0.00 O ATOM 0 H SER A 30 5.012 1.734 0.854 1.00 0.00 H new ATOM 0 HA SER A 30 5.618 -0.568 2.623 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.859 1.833 3.766 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.107 1.792 3.752 1.00 0.00 H new ATOM 0 HG SER A 30 4.994 0.820 5.680 1.00 0.00 H new ATOM 458 N CYS A 31 2.792 -0.350 3.031 1.00 0.00 N ATOM 459 CA CYS A 31 1.387 -0.752 2.718 1.00 0.00 C ATOM 460 C CYS A 31 0.509 -0.702 3.972 1.00 0.00 C ATOM 461 O CYS A 31 0.903 -1.117 5.042 1.00 0.00 O ATOM 462 CB CYS A 31 1.365 -2.184 2.163 1.00 0.00 C ATOM 463 SG CYS A 31 0.371 -2.243 0.651 1.00 0.00 S ATOM 0 H CYS A 31 3.028 -0.326 4.023 1.00 0.00 H new ATOM 0 HA CYS A 31 0.996 -0.053 1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.381 -2.518 1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.952 -2.865 2.907 1.00 0.00 H new ATOM 468 N GLU A 32 -0.695 -0.207 3.827 1.00 0.00 N ATOM 469 CA GLU A 32 -1.637 -0.133 4.987 1.00 0.00 C ATOM 470 C GLU A 32 -3.073 -0.374 4.485 1.00 0.00 C ATOM 471 O GLU A 32 -3.428 0.012 3.391 1.00 0.00 O ATOM 472 CB GLU A 32 -1.492 1.239 5.666 1.00 0.00 C ATOM 473 CG GLU A 32 -2.589 2.186 5.195 1.00 0.00 C ATOM 474 CD GLU A 32 -2.502 3.495 5.980 1.00 0.00 C ATOM 475 OE1 GLU A 32 -1.398 3.888 6.317 1.00 0.00 O ATOM 476 OE2 GLU A 32 -3.543 4.088 6.221 1.00 0.00 O ATOM 0 H GLU A 32 -1.069 0.152 2.948 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.404 -0.901 5.725 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.544 1.123 6.749 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.514 1.663 5.437 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.482 2.381 4.128 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.567 1.727 5.339 1.00 0.00 H new ATOM 483 N ARG A 33 -3.891 -1.036 5.270 1.00 0.00 N ATOM 484 CA ARG A 33 -5.292 -1.334 4.824 1.00 0.00 C ATOM 485 C ARG A 33 -6.055 -0.051 4.479 1.00 0.00 C ATOM 486 O ARG A 33 -6.425 0.718 5.339 1.00 0.00 O ATOM 487 CB ARG A 33 -6.057 -2.078 5.926 1.00 0.00 C ATOM 488 CG ARG A 33 -6.266 -1.170 7.148 1.00 0.00 C ATOM 489 CD ARG A 33 -7.748 -1.164 7.538 1.00 0.00 C ATOM 490 NE ARG A 33 -8.186 -2.558 7.810 1.00 0.00 N ATOM 491 CZ ARG A 33 -7.833 -3.146 8.919 1.00 0.00 C ATOM 492 NH1 ARG A 33 -7.097 -2.506 9.788 1.00 0.00 N ATOM 493 NH2 ARG A 33 -8.215 -4.371 9.159 1.00 0.00 N ATOM 0 H ARG A 33 -3.650 -1.383 6.199 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.221 -1.956 3.932 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.022 -2.411 5.545 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.505 -2.971 6.220 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.661 -1.523 7.983 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.935 -0.156 6.921 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.902 -0.543 8.420 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.346 -0.732 6.736 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.762 -3.054 7.130 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.800 -1.549 9.598 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.819 -2.963 10.656 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.790 -4.868 8.479 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.939 -4.831 10.027 1.00 0.00 H new ATOM 507 N LYS A 34 -6.332 0.157 3.228 1.00 0.00 N ATOM 508 CA LYS A 34 -7.100 1.347 2.807 1.00 0.00 C ATOM 509 C LYS A 34 -7.777 1.008 1.479 1.00 0.00 C ATOM 510 O LYS A 34 -7.579 1.665 0.477 1.00 0.00 O ATOM 511 CB LYS A 34 -6.169 2.561 2.626 1.00 0.00 C ATOM 512 CG LYS A 34 -5.719 3.128 3.994 1.00 0.00 C ATOM 513 CD LYS A 34 -6.592 4.328 4.405 1.00 0.00 C ATOM 514 CE LYS A 34 -7.821 3.853 5.187 1.00 0.00 C ATOM 515 NZ LYS A 34 -7.426 2.787 6.155 1.00 0.00 N ATOM 0 H LYS A 34 -6.052 -0.461 2.467 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.838 1.606 3.566 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.294 2.269 2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.684 3.337 2.059 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.783 2.349 4.754 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.674 3.435 3.939 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.009 5.017 5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.908 4.877 3.518 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.271 4.691 5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -8.575 3.471 4.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.188 2.648 6.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.258 1.898 5.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.556 3.072 6.649 1.00 0.00 H new ATOM 529 N TRP A 35 -8.553 -0.048 1.465 1.00 0.00 N ATOM 530 CA TRP A 35 -9.229 -0.473 0.197 1.00 0.00 C ATOM 531 C TRP A 35 -10.745 -0.328 0.300 1.00 0.00 C ATOM 532 O TRP A 35 -11.442 -0.399 -0.688 1.00 0.00 O ATOM 533 CB TRP A 35 -8.895 -1.938 -0.081 1.00 0.00 C ATOM 534 CG TRP A 35 -7.503 -2.039 -0.596 1.00 0.00 C ATOM 535 CD1 TRP A 35 -6.389 -1.880 0.147 1.00 0.00 C ATOM 536 CD2 TRP A 35 -7.060 -2.325 -1.950 1.00 0.00 C ATOM 537 NE1 TRP A 35 -5.286 -2.048 -0.667 1.00 0.00 N ATOM 538 CE2 TRP A 35 -5.648 -2.326 -1.968 1.00 0.00 C ATOM 539 CE3 TRP A 35 -7.741 -2.582 -3.152 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -4.933 -2.573 -3.141 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -7.027 -2.831 -4.333 1.00 0.00 C ATOM 542 CH2 TRP A 35 -5.626 -2.827 -4.328 1.00 0.00 C ATOM 0 H TRP A 35 -8.748 -0.635 2.276 1.00 0.00 H new ATOM 0 HA TRP A 35 -8.872 0.167 -0.610 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -9.001 -2.526 0.831 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -9.594 -2.350 -0.809 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -6.364 -1.658 1.204 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -4.321 -1.975 -0.345 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -8.821 -2.588 -3.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -3.853 -2.568 -3.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -7.560 -3.027 -5.252 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -5.082 -3.020 -5.241 1.00 0.00 H new ATOM 553 N LYS A 36 -11.260 -0.131 1.472 1.00 0.00 N ATOM 554 CA LYS A 36 -12.742 0.060 1.638 1.00 0.00 C ATOM 555 C LYS A 36 -13.485 -0.977 0.712 1.00 0.00 C ATOM 556 O LYS A 36 -14.686 -0.890 0.542 1.00 0.00 O ATOM 557 CB LYS A 36 -13.145 1.459 1.325 1.00 0.00 C ATOM 558 CG LYS A 36 -13.766 1.586 -0.075 1.00 0.00 C ATOM 559 CD LYS A 36 -13.834 3.074 -0.462 1.00 0.00 C ATOM 560 CE LYS A 36 -15.064 3.351 -1.343 1.00 0.00 C ATOM 561 NZ LYS A 36 -15.885 4.427 -0.712 1.00 0.00 N ATOM 0 H LYS A 36 -10.723 -0.092 2.338 1.00 0.00 H new ATOM 0 HA LYS A 36 -13.021 -0.117 2.677 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -13.861 1.804 2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -12.274 2.110 1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -13.170 1.035 -0.802 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -14.764 1.149 -0.085 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -13.880 3.687 0.438 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -12.927 3.358 -0.996 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -14.750 3.654 -2.342 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -15.657 2.444 -1.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -16.719 4.619 -1.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -16.194 4.120 0.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -15.315 5.293 -0.625 1.00 0.00 H new ATOM 575 N TYR A 37 -12.788 -1.926 0.132 1.00 0.00 N ATOM 576 CA TYR A 37 -13.463 -2.919 -0.759 1.00 0.00 C ATOM 577 C TYR A 37 -13.549 -4.264 -0.033 1.00 0.00 C ATOM 578 O TYR A 37 -13.220 -5.297 -0.577 1.00 0.00 O ATOM 579 CB TYR A 37 -12.672 -3.104 -2.061 1.00 0.00 C ATOM 580 CG TYR A 37 -12.740 -1.839 -2.886 1.00 0.00 C ATOM 581 CD1 TYR A 37 -13.954 -1.441 -3.459 1.00 0.00 C ATOM 582 CD2 TYR A 37 -11.588 -1.070 -3.085 1.00 0.00 C ATOM 583 CE1 TYR A 37 -14.015 -0.271 -4.226 1.00 0.00 C ATOM 584 CE2 TYR A 37 -11.649 0.097 -3.852 1.00 0.00 C ATOM 585 CZ TYR A 37 -12.861 0.499 -4.421 1.00 0.00 C ATOM 586 OH TYR A 37 -12.921 1.653 -5.174 1.00 0.00 O ATOM 0 H TYR A 37 -11.782 -2.054 0.238 1.00 0.00 H new ATOM 0 HA TYR A 37 -14.460 -2.552 -1.002 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -11.634 -3.346 -1.835 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -13.078 -3.941 -2.628 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -14.843 -2.036 -3.310 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -10.651 -1.378 -2.646 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -14.951 0.038 -4.667 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.759 0.689 -4.005 1.00 0.00 H new ATOM 0 HH TYR A 37 -12.034 2.067 -5.209 1.00 0.00 H new ATOM 596 N LEU A 38 -13.986 -4.250 1.196 1.00 0.00 N ATOM 597 CA LEU A 38 -14.099 -5.510 1.973 1.00 0.00 C ATOM 598 C LEU A 38 -15.100 -6.436 1.286 1.00 0.00 C ATOM 599 O LEU A 38 -14.971 -7.643 1.318 1.00 0.00 O ATOM 600 CB LEU A 38 -14.571 -5.197 3.397 1.00 0.00 C ATOM 601 CG LEU A 38 -14.696 -6.493 4.207 1.00 0.00 C ATOM 602 CD1 LEU A 38 -13.356 -7.237 4.211 1.00 0.00 C ATOM 603 CD2 LEU A 38 -15.087 -6.151 5.647 1.00 0.00 C ATOM 0 H LEU A 38 -14.272 -3.409 1.698 1.00 0.00 H new ATOM 0 HA LEU A 38 -13.126 -5.999 2.021 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -13.866 -4.522 3.882 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -15.532 -4.684 3.365 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.458 -7.128 3.755 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -13.452 -8.157 4.788 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -13.071 -7.479 3.187 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -12.590 -6.605 4.661 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -15.177 -7.069 6.227 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -14.321 -5.515 6.091 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -16.042 -5.625 5.650 1.00 0.00 H new ATOM 615 N PHE A 39 -16.101 -5.877 0.674 1.00 0.00 N ATOM 616 CA PHE A 39 -17.120 -6.713 -0.014 1.00 0.00 C ATOM 617 C PHE A 39 -16.419 -7.648 -0.994 1.00 0.00 C ATOM 618 O PHE A 39 -16.697 -8.832 -1.053 1.00 0.00 O ATOM 619 CB PHE A 39 -18.095 -5.791 -0.753 1.00 0.00 C ATOM 620 CG PHE A 39 -19.056 -6.607 -1.582 1.00 0.00 C ATOM 621 CD1 PHE A 39 -20.147 -7.239 -0.975 1.00 0.00 C ATOM 622 CD2 PHE A 39 -18.857 -6.726 -2.963 1.00 0.00 C ATOM 623 CE1 PHE A 39 -21.040 -7.990 -1.749 1.00 0.00 C ATOM 624 CE2 PHE A 39 -19.750 -7.477 -3.738 1.00 0.00 C ATOM 625 CZ PHE A 39 -20.841 -8.110 -3.130 1.00 0.00 C ATOM 0 H PHE A 39 -16.259 -4.871 0.620 1.00 0.00 H new ATOM 0 HA PHE A 39 -17.674 -7.313 0.708 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -18.647 -5.183 -0.036 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -17.543 -5.104 -1.394 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -20.300 -7.148 0.090 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -18.014 -6.238 -3.431 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -21.883 -8.477 -1.281 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -19.597 -7.568 -4.803 1.00 0.00 H new ATOM 0 HZ PHE A 39 -21.529 -8.691 -3.726 1.00 0.00 H new ATOM 635 N THR A 40 -15.499 -7.130 -1.743 1.00 0.00 N ATOM 636 CA THR A 40 -14.744 -7.984 -2.710 1.00 0.00 C ATOM 637 C THR A 40 -13.714 -8.809 -1.929 1.00 0.00 C ATOM 638 O THR A 40 -13.385 -8.489 -0.804 1.00 0.00 O ATOM 639 CB THR A 40 -14.030 -7.100 -3.736 1.00 0.00 C ATOM 640 OG1 THR A 40 -14.942 -6.138 -4.242 1.00 0.00 O ATOM 641 CG2 THR A 40 -13.516 -7.968 -4.887 1.00 0.00 C ATOM 0 H THR A 40 -15.229 -6.146 -1.733 1.00 0.00 H new ATOM 0 HA THR A 40 -15.431 -8.646 -3.237 1.00 0.00 H new ATOM 0 HB THR A 40 -13.190 -6.593 -3.260 1.00 0.00 H new ATOM 0 HG1 THR A 40 -14.487 -5.569 -4.898 1.00 0.00 H new ATOM 0 HG21 THR A 40 -13.008 -7.339 -5.618 1.00 0.00 H new ATOM 0 HG22 THR A 40 -12.819 -8.711 -4.499 1.00 0.00 H new ATOM 0 HG23 THR A 40 -14.355 -8.473 -5.365 1.00 0.00 H new ATOM 649 N GLY A 41 -13.210 -9.872 -2.504 1.00 0.00 N ATOM 650 CA GLY A 41 -12.211 -10.714 -1.770 1.00 0.00 C ATOM 651 C GLY A 41 -10.866 -10.717 -2.499 1.00 0.00 C ATOM 652 O GLY A 41 -9.977 -11.479 -2.169 1.00 0.00 O ATOM 0 H GLY A 41 -13.444 -10.193 -3.443 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.080 -10.332 -0.757 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.584 -11.734 -1.680 1.00 0.00 H new ATOM 656 N GLU A 42 -10.698 -9.875 -3.483 1.00 0.00 N ATOM 657 CA GLU A 42 -9.399 -9.839 -4.217 1.00 0.00 C ATOM 658 C GLU A 42 -9.004 -8.385 -4.475 1.00 0.00 C ATOM 659 O GLU A 42 -9.687 -7.465 -4.071 1.00 0.00 O ATOM 660 CB GLU A 42 -9.518 -10.590 -5.553 1.00 0.00 C ATOM 661 CG GLU A 42 -10.189 -9.705 -6.611 1.00 0.00 C ATOM 662 CD GLU A 42 -10.103 -10.397 -7.973 1.00 0.00 C ATOM 663 OE1 GLU A 42 -9.426 -11.408 -8.059 1.00 0.00 O ATOM 664 OE2 GLU A 42 -10.718 -9.906 -8.906 1.00 0.00 O ATOM 0 H GLU A 42 -11.401 -9.212 -3.810 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.634 -10.325 -3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.528 -10.891 -5.897 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -10.098 -11.502 -5.413 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -11.231 -9.526 -6.345 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.699 -8.732 -6.652 1.00 0.00 H new ATOM 671 N CYS A 43 -7.910 -8.178 -5.149 1.00 0.00 N ATOM 672 CA CYS A 43 -7.465 -6.788 -5.442 1.00 0.00 C ATOM 673 C CYS A 43 -6.848 -6.739 -6.843 1.00 0.00 C ATOM 674 O CYS A 43 -6.991 -7.711 -7.566 1.00 0.00 O ATOM 675 CB CYS A 43 -6.429 -6.365 -4.398 1.00 0.00 C ATOM 676 SG CYS A 43 -4.763 -6.772 -4.980 1.00 0.00 S ATOM 677 OXT CYS A 43 -6.241 -5.731 -7.167 1.00 0.00 O ATOM 0 H CYS A 43 -7.302 -8.913 -5.511 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.315 -6.107 -5.403 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.506 -5.294 -4.210 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -6.626 -6.870 -3.452 1.00 0.00 H new TER 683 CYS A 43