USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 307 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ILE N :NH3+ 147:sc= -0.102 (180deg=-1.07) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 127:sc= 0.142 USER MOD Single : A 13 SER OG : rot -100:sc= -2.26 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -1.46! C(o=-1.5!,f=-4.1!) USER MOD Single : A 21 SER OG : rot -51:sc= -0.356! USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 174:sc= 0 (180deg=-0.0219) USER MOD Single : A 35 ASN : amide:sc= -0.241 K(o=-0.24,f=-1.5!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.313 9.258 9.225 1.00 0.00 N ATOM 2 CA ILE A 1 -1.357 8.581 8.417 1.00 0.00 C ATOM 3 C ILE A 1 -0.724 7.881 7.210 1.00 0.00 C ATOM 4 O ILE A 1 0.159 8.420 6.573 1.00 0.00 O ATOM 5 CB ILE A 1 -2.260 9.721 7.968 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.532 9.161 7.346 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.521 10.566 6.933 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.593 8.967 8.430 1.00 0.00 C ATOM 0 H1 ILE A 1 -0.708 10.122 9.649 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.011 8.619 9.979 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.491 9.508 8.614 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.895 7.811 8.970 1.00 0.00 H new ATOM 0 HB ILE A 1 -2.523 10.334 8.830 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.903 9.840 6.578 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.321 8.211 6.856 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.162 11.385 6.607 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.612 10.972 7.377 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.261 9.945 6.076 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -5.502 8.566 7.982 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.222 8.271 9.182 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.812 9.926 8.900 1.00 0.00 H new ATOM 20 N PRO A 2 -1.199 6.697 6.944 1.00 0.00 N ATOM 21 CA PRO A 2 -0.681 5.903 5.812 1.00 0.00 C ATOM 22 C PRO A 2 -1.383 6.307 4.513 1.00 0.00 C ATOM 23 O PRO A 2 -2.595 6.346 4.436 1.00 0.00 O ATOM 24 CB PRO A 2 -1.035 4.472 6.201 1.00 0.00 C ATOM 25 CG PRO A 2 -2.208 4.581 7.132 1.00 0.00 C ATOM 26 CD PRO A 2 -2.254 5.994 7.671 1.00 0.00 C ATOM 0 HA PRO A 2 0.385 6.043 5.635 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -1.287 3.879 5.322 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.193 3.979 6.688 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.133 4.344 6.607 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.113 3.865 7.949 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -3.228 6.453 7.500 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.077 6.015 8.746 1.00 0.00 H new ATOM 34 N TYR A 3 -0.631 6.610 3.489 1.00 0.00 N ATOM 35 CA TYR A 3 -1.260 7.011 2.199 1.00 0.00 C ATOM 36 C TYR A 3 -0.359 6.624 1.022 1.00 0.00 C ATOM 37 O TYR A 3 -0.313 7.303 0.015 1.00 0.00 O ATOM 38 CB TYR A 3 -1.409 8.531 2.291 1.00 0.00 C ATOM 39 CG TYR A 3 -0.059 9.187 2.117 1.00 0.00 C ATOM 40 CD1 TYR A 3 0.844 9.227 3.187 1.00 0.00 C ATOM 41 CD2 TYR A 3 0.288 9.755 0.886 1.00 0.00 C ATOM 42 CE1 TYR A 3 2.093 9.837 3.025 1.00 0.00 C ATOM 43 CE2 TYR A 3 1.537 10.365 0.724 1.00 0.00 C ATOM 44 CZ TYR A 3 2.440 10.405 1.793 1.00 0.00 C ATOM 45 OH TYR A 3 3.673 11.007 1.634 1.00 0.00 O ATOM 0 H TYR A 3 0.389 6.597 3.490 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.217 6.516 2.034 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.098 8.886 1.524 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.836 8.806 3.255 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.576 8.787 4.136 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.408 9.723 0.061 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.789 9.870 3.850 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.804 10.805 -0.226 1.00 0.00 H new ATOM 0 HH TYR A 3 3.754 11.349 0.719 1.00 0.00 H new ATOM 55 N CYS A 4 0.354 5.538 1.138 1.00 0.00 N ATOM 56 CA CYS A 4 1.246 5.105 0.022 1.00 0.00 C ATOM 57 C CYS A 4 2.334 6.155 -0.225 1.00 0.00 C ATOM 58 O CYS A 4 2.108 7.154 -0.879 1.00 0.00 O ATOM 59 CB CYS A 4 0.333 4.985 -1.202 1.00 0.00 C ATOM 60 SG CYS A 4 -1.188 4.112 -0.751 1.00 0.00 S ATOM 0 H CYS A 4 0.359 4.930 1.957 1.00 0.00 H new ATOM 0 HA CYS A 4 1.752 4.166 0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.094 5.976 -1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.848 4.449 -2.000 1.00 0.00 H new ATOM 65 N GLY A 5 3.513 5.937 0.292 1.00 0.00 N ATOM 66 CA GLY A 5 4.614 6.923 0.083 1.00 0.00 C ATOM 67 C GLY A 5 5.635 6.346 -0.899 1.00 0.00 C ATOM 68 O GLY A 5 5.534 6.530 -2.096 1.00 0.00 O ATOM 0 H GLY A 5 3.762 5.120 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.210 7.859 -0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.097 7.152 1.033 1.00 0.00 H new ATOM 72 N GLN A 6 6.618 5.645 -0.401 1.00 0.00 N ATOM 73 CA GLN A 6 7.646 5.053 -1.307 1.00 0.00 C ATOM 74 C GLN A 6 7.903 3.592 -0.925 1.00 0.00 C ATOM 75 O GLN A 6 8.993 3.080 -1.087 1.00 0.00 O ATOM 76 CB GLN A 6 8.904 5.896 -1.089 1.00 0.00 C ATOM 77 CG GLN A 6 9.557 6.198 -2.440 1.00 0.00 C ATOM 78 CD GLN A 6 10.080 7.636 -2.447 1.00 0.00 C ATOM 79 OE1 GLN A 6 10.601 8.110 -1.457 1.00 0.00 O ATOM 80 NE2 GLN A 6 9.961 8.357 -3.529 1.00 0.00 N ATOM 0 H GLN A 6 6.754 5.457 0.592 1.00 0.00 H new ATOM 0 HA GLN A 6 7.331 5.059 -2.351 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.648 6.826 -0.581 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.604 5.364 -0.446 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.375 5.502 -2.624 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.834 6.059 -3.244 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.524 7.960 -4.361 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.305 9.317 -3.543 1.00 0.00 H new ATOM 89 N THR A 7 6.907 2.918 -0.420 1.00 0.00 N ATOM 90 CA THR A 7 7.091 1.491 -0.027 1.00 0.00 C ATOM 91 C THR A 7 5.745 0.760 -0.034 1.00 0.00 C ATOM 92 O THR A 7 4.700 1.367 -0.160 1.00 0.00 O ATOM 93 CB THR A 7 7.671 1.546 1.386 1.00 0.00 C ATOM 94 OG1 THR A 7 6.909 2.450 2.173 1.00 0.00 O ATOM 95 CG2 THR A 7 9.124 2.020 1.325 1.00 0.00 C ATOM 0 H THR A 7 5.972 3.294 -0.262 1.00 0.00 H new ATOM 0 HA THR A 7 7.743 0.951 -0.714 1.00 0.00 H new ATOM 0 HB THR A 7 7.634 0.553 1.834 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.278 2.485 3.080 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.537 2.059 2.333 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.708 1.326 0.720 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.164 3.013 0.878 1.00 0.00 H new ATOM 103 N GLY A 8 5.763 -0.539 0.094 1.00 0.00 N ATOM 104 CA GLY A 8 4.485 -1.309 0.090 1.00 0.00 C ATOM 105 C GLY A 8 3.855 -1.269 1.484 1.00 0.00 C ATOM 106 O GLY A 8 2.692 -1.577 1.658 1.00 0.00 O ATOM 0 H GLY A 8 6.607 -1.101 0.201 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.797 -0.887 -0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.672 -2.341 -0.206 1.00 0.00 H new ATOM 110 N ALA A 9 4.613 -0.895 2.477 1.00 0.00 N ATOM 111 CA ALA A 9 4.056 -0.841 3.858 1.00 0.00 C ATOM 112 C ALA A 9 3.129 0.368 4.012 1.00 0.00 C ATOM 113 O ALA A 9 2.150 0.323 4.731 1.00 0.00 O ATOM 114 CB ALA A 9 5.274 -0.701 4.772 1.00 0.00 C ATOM 0 H ALA A 9 5.593 -0.625 2.392 1.00 0.00 H new ATOM 0 HA ALA A 9 3.465 -1.725 4.097 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.946 -0.654 5.810 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.931 -1.560 4.637 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.814 0.212 4.521 1.00 0.00 H new ATOM 120 N GLU A 10 3.427 1.445 3.343 1.00 0.00 N ATOM 121 CA GLU A 10 2.559 2.653 3.451 1.00 0.00 C ATOM 122 C GLU A 10 1.199 2.383 2.806 1.00 0.00 C ATOM 123 O GLU A 10 0.162 2.619 3.395 1.00 0.00 O ATOM 124 CB GLU A 10 3.303 3.744 2.684 1.00 0.00 C ATOM 125 CG GLU A 10 4.241 4.488 3.633 1.00 0.00 C ATOM 126 CD GLU A 10 3.421 5.175 4.726 1.00 0.00 C ATOM 127 OE1 GLU A 10 2.252 5.435 4.487 1.00 0.00 O ATOM 128 OE2 GLU A 10 3.973 5.429 5.783 1.00 0.00 O ATOM 0 H GLU A 10 4.233 1.543 2.726 1.00 0.00 H new ATOM 0 HA GLU A 10 2.372 2.936 4.487 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.872 3.304 1.865 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.592 4.440 2.240 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.951 3.792 4.080 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.823 5.227 3.081 1.00 0.00 H new ATOM 135 N CYS A 11 1.198 1.892 1.599 1.00 0.00 N ATOM 136 CA CYS A 11 -0.093 1.607 0.910 1.00 0.00 C ATOM 137 C CYS A 11 -0.702 0.311 1.449 1.00 0.00 C ATOM 138 O CYS A 11 -1.900 0.117 1.410 1.00 0.00 O ATOM 139 CB CYS A 11 0.269 1.462 -0.568 1.00 0.00 C ATOM 140 SG CYS A 11 -0.984 2.283 -1.583 1.00 0.00 S ATOM 0 H CYS A 11 2.035 1.675 1.058 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.831 2.393 1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.249 1.900 -0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.334 0.407 -0.835 1.00 0.00 H new ATOM 145 N TYR A 12 0.118 -0.569 1.960 1.00 0.00 N ATOM 146 CA TYR A 12 -0.399 -1.855 2.516 1.00 0.00 C ATOM 147 C TYR A 12 -1.704 -1.612 3.275 1.00 0.00 C ATOM 148 O TYR A 12 -2.561 -2.469 3.360 1.00 0.00 O ATOM 149 CB TYR A 12 0.707 -2.312 3.467 1.00 0.00 C ATOM 150 CG TYR A 12 0.156 -3.252 4.518 1.00 0.00 C ATOM 151 CD1 TYR A 12 -0.829 -4.192 4.186 1.00 0.00 C ATOM 152 CD2 TYR A 12 0.639 -3.181 5.830 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.328 -5.057 5.168 1.00 0.00 C ATOM 154 CE2 TYR A 12 0.141 -4.047 6.810 1.00 0.00 C ATOM 155 CZ TYR A 12 -0.842 -4.984 6.479 1.00 0.00 C ATOM 156 OH TYR A 12 -1.335 -5.838 7.445 1.00 0.00 O ATOM 0 H TYR A 12 1.130 -0.452 2.017 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.621 -2.596 1.749 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.495 -2.811 2.903 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.160 -1.445 3.949 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.203 -4.249 3.174 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.398 -2.456 6.086 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.088 -5.781 4.914 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.516 -3.991 7.821 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.591 -6.305 7.879 1.00 0.00 H new ATOM 166 N SER A 13 -1.850 -0.447 3.830 1.00 0.00 N ATOM 167 CA SER A 13 -3.092 -0.128 4.595 1.00 0.00 C ATOM 168 C SER A 13 -4.237 0.253 3.648 1.00 0.00 C ATOM 169 O SER A 13 -5.295 -0.344 3.667 1.00 0.00 O ATOM 170 CB SER A 13 -2.713 1.062 5.476 1.00 0.00 C ATOM 171 OG SER A 13 -1.692 1.813 4.835 1.00 0.00 O ATOM 0 H SER A 13 -1.162 0.305 3.789 1.00 0.00 H new ATOM 0 HA SER A 13 -3.442 -0.982 5.176 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.586 1.690 5.654 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.368 0.713 6.449 1.00 0.00 H new ATOM 0 HG SER A 13 -0.823 1.582 5.224 1.00 0.00 H new ATOM 177 N TRP A 14 -4.039 1.253 2.832 1.00 0.00 N ATOM 178 CA TRP A 14 -5.122 1.684 1.897 1.00 0.00 C ATOM 179 C TRP A 14 -5.652 0.500 1.081 1.00 0.00 C ATOM 180 O TRP A 14 -6.814 0.158 1.147 1.00 0.00 O ATOM 181 CB TRP A 14 -4.459 2.705 0.973 1.00 0.00 C ATOM 182 CG TRP A 14 -5.385 3.023 -0.158 1.00 0.00 C ATOM 183 CD1 TRP A 14 -6.316 4.005 -0.144 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.488 2.379 -1.461 1.00 0.00 C ATOM 185 NE1 TRP A 14 -6.984 4.004 -1.356 1.00 0.00 N ATOM 186 CE2 TRP A 14 -6.510 3.021 -2.202 1.00 0.00 C ATOM 187 CE3 TRP A 14 -4.800 1.312 -2.068 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -6.838 2.617 -3.497 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -5.128 0.904 -3.372 1.00 0.00 C ATOM 190 CH2 TRP A 14 -6.146 1.555 -4.084 1.00 0.00 C ATOM 0 H TRP A 14 -3.175 1.791 2.771 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.976 2.097 2.434 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.219 3.612 1.527 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.519 2.308 0.588 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.506 4.679 0.678 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.735 4.651 -1.595 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.015 0.803 -1.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.622 3.122 -4.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.593 0.084 -3.829 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.395 1.235 -5.085 1.00 0.00 H new ATOM 201 N CYS A 15 -4.808 -0.116 0.305 1.00 0.00 N ATOM 202 CA CYS A 15 -5.251 -1.270 -0.533 1.00 0.00 C ATOM 203 C CYS A 15 -6.212 -2.178 0.239 1.00 0.00 C ATOM 204 O CYS A 15 -7.175 -2.682 -0.304 1.00 0.00 O ATOM 205 CB CYS A 15 -3.964 -2.029 -0.856 1.00 0.00 C ATOM 206 SG CYS A 15 -3.017 -2.261 0.672 1.00 0.00 S ATOM 0 H CYS A 15 -3.822 0.130 0.212 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.784 -0.939 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.199 -2.995 -1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.373 -1.475 -1.585 1.00 0.00 H new ATOM 211 N ILE A 16 -5.952 -2.405 1.492 1.00 0.00 N ATOM 212 CA ILE A 16 -6.837 -3.300 2.289 1.00 0.00 C ATOM 213 C ILE A 16 -8.191 -2.641 2.567 1.00 0.00 C ATOM 214 O ILE A 16 -9.141 -3.301 2.939 1.00 0.00 O ATOM 215 CB ILE A 16 -6.073 -3.546 3.585 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.900 -4.496 3.286 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.019 -4.169 4.616 1.00 0.00 C ATOM 218 CD1 ILE A 16 -4.522 -5.303 4.533 1.00 0.00 C ATOM 0 H ILE A 16 -5.163 -2.009 2.003 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.062 -4.226 1.760 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.686 -2.610 3.988 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -5.172 -5.174 2.477 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.039 -3.922 2.944 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.478 -4.347 5.545 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.850 -3.489 4.805 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.403 -5.114 4.233 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.691 -5.968 4.298 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.228 -4.622 5.332 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.379 -5.894 4.857 1.00 0.00 H new ATOM 230 N LYS A 17 -8.299 -1.352 2.394 1.00 0.00 N ATOM 231 CA LYS A 17 -9.606 -0.687 2.661 1.00 0.00 C ATOM 232 C LYS A 17 -10.698 -1.299 1.776 1.00 0.00 C ATOM 233 O LYS A 17 -11.875 -1.160 2.043 1.00 0.00 O ATOM 234 CB LYS A 17 -9.386 0.800 2.342 1.00 0.00 C ATOM 235 CG LYS A 17 -9.529 1.065 0.838 1.00 0.00 C ATOM 236 CD LYS A 17 -9.718 2.566 0.608 1.00 0.00 C ATOM 237 CE LYS A 17 -11.169 2.841 0.205 1.00 0.00 C ATOM 238 NZ LYS A 17 -11.568 4.038 0.998 1.00 0.00 N ATOM 0 H LYS A 17 -7.548 -0.736 2.083 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.935 -0.818 3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.107 1.404 2.892 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.394 1.105 2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.644 0.712 0.309 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.380 0.514 0.439 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.470 3.118 1.515 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.040 2.914 -0.172 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.252 3.031 -0.865 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.809 1.988 0.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.553 4.289 0.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.485 3.826 2.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.945 4.836 0.759 1.00 0.00 H new ATOM 252 N GLN A 18 -10.317 -1.981 0.728 1.00 0.00 N ATOM 253 CA GLN A 18 -11.336 -2.606 -0.164 1.00 0.00 C ATOM 254 C GLN A 18 -12.073 -3.712 0.592 1.00 0.00 C ATOM 255 O GLN A 18 -13.170 -4.095 0.241 1.00 0.00 O ATOM 256 CB GLN A 18 -10.542 -3.188 -1.334 1.00 0.00 C ATOM 257 CG GLN A 18 -9.706 -2.083 -1.984 1.00 0.00 C ATOM 258 CD GLN A 18 -10.620 -0.932 -2.414 1.00 0.00 C ATOM 259 OE1 GLN A 18 -11.824 -1.084 -2.460 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.094 0.219 -2.735 1.00 0.00 N ATOM 0 H GLN A 18 -9.347 -2.132 0.452 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.086 -1.893 -0.505 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.893 -3.991 -0.983 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.221 -3.624 -2.067 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.955 -1.721 -1.282 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.171 -2.478 -2.848 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.083 0.346 -2.696 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.694 0.991 -3.025 1.00 0.00 H new ATOM 269 N ASP A 19 -11.477 -4.215 1.642 1.00 0.00 N ATOM 270 CA ASP A 19 -12.126 -5.288 2.455 1.00 0.00 C ATOM 271 C ASP A 19 -12.056 -6.650 1.744 1.00 0.00 C ATOM 272 O ASP A 19 -12.785 -7.563 2.079 1.00 0.00 O ATOM 273 CB ASP A 19 -13.582 -4.813 2.668 1.00 0.00 C ATOM 274 CG ASP A 19 -14.584 -5.733 1.952 1.00 0.00 C ATOM 275 OD1 ASP A 19 -14.948 -6.743 2.532 1.00 0.00 O ATOM 276 OD2 ASP A 19 -14.972 -5.410 0.841 1.00 0.00 O ATOM 0 H ASP A 19 -10.558 -3.925 1.975 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.619 -5.441 3.408 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.806 -4.789 3.734 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.692 -3.794 2.296 1.00 0.00 H new ATOM 281 N LEU A 20 -11.186 -6.813 0.783 1.00 0.00 N ATOM 282 CA LEU A 20 -11.102 -8.139 0.102 1.00 0.00 C ATOM 283 C LEU A 20 -10.477 -9.163 1.057 1.00 0.00 C ATOM 284 O LEU A 20 -11.143 -10.046 1.559 1.00 0.00 O ATOM 285 CB LEU A 20 -10.208 -7.937 -1.131 1.00 0.00 C ATOM 286 CG LEU A 20 -10.459 -6.566 -1.769 1.00 0.00 C ATOM 287 CD1 LEU A 20 -9.999 -6.594 -3.228 1.00 0.00 C ATOM 288 CD2 LEU A 20 -11.952 -6.227 -1.719 1.00 0.00 C ATOM 0 H LEU A 20 -10.540 -6.100 0.444 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.085 -8.510 -0.189 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.160 -8.023 -0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.404 -8.723 -1.860 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.901 -5.810 -1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.176 -5.620 -3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.935 -6.826 -3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.558 -7.356 -3.771 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.119 -5.251 -2.175 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.515 -6.984 -2.265 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.285 -6.205 -0.682 1.00 0.00 H new ATOM 300 N SER A 21 -9.202 -9.042 1.316 1.00 0.00 N ATOM 301 CA SER A 21 -8.522 -9.995 2.246 1.00 0.00 C ATOM 302 C SER A 21 -7.134 -9.455 2.599 1.00 0.00 C ATOM 303 O SER A 21 -6.724 -8.418 2.118 1.00 0.00 O ATOM 304 CB SER A 21 -8.399 -11.310 1.472 1.00 0.00 C ATOM 305 OG SER A 21 -9.559 -11.509 0.678 1.00 0.00 O ATOM 0 H SER A 21 -8.598 -8.321 0.922 1.00 0.00 H new ATOM 0 HA SER A 21 -9.074 -10.131 3.176 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.512 -11.288 0.838 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.275 -12.141 2.166 1.00 0.00 H new ATOM 0 HG SER A 21 -10.359 -11.398 1.234 1.00 0.00 H new ATOM 311 N LYS A 22 -6.401 -10.148 3.426 1.00 0.00 N ATOM 312 CA LYS A 22 -5.040 -9.660 3.785 1.00 0.00 C ATOM 313 C LYS A 22 -4.069 -9.962 2.643 1.00 0.00 C ATOM 314 O LYS A 22 -3.069 -9.294 2.469 1.00 0.00 O ATOM 315 CB LYS A 22 -4.654 -10.428 5.050 1.00 0.00 C ATOM 316 CG LYS A 22 -4.451 -11.905 4.712 1.00 0.00 C ATOM 317 CD LYS A 22 -5.252 -12.761 5.691 1.00 0.00 C ATOM 318 CE LYS A 22 -4.334 -13.816 6.318 1.00 0.00 C ATOM 319 NZ LYS A 22 -5.245 -14.746 7.047 1.00 0.00 N ATOM 0 H LYS A 22 -6.683 -11.024 3.866 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.013 -8.583 3.953 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.740 -10.013 5.475 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.433 -10.321 5.804 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.773 -12.104 3.690 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.393 -12.161 4.769 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.686 -12.133 6.469 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.080 -13.245 5.174 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.762 -14.343 5.555 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.614 -13.358 6.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.685 -15.495 7.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.771 -14.219 7.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.915 -15.173 6.376 1.00 0.00 H new ATOM 333 N ASP A 23 -4.368 -10.955 1.850 1.00 0.00 N ATOM 334 CA ASP A 23 -3.477 -11.285 0.704 1.00 0.00 C ATOM 335 C ASP A 23 -3.870 -10.422 -0.494 1.00 0.00 C ATOM 336 O ASP A 23 -3.095 -10.201 -1.403 1.00 0.00 O ATOM 337 CB ASP A 23 -3.727 -12.765 0.413 1.00 0.00 C ATOM 338 CG ASP A 23 -2.498 -13.366 -0.271 1.00 0.00 C ATOM 339 OD1 ASP A 23 -2.041 -12.785 -1.242 1.00 0.00 O ATOM 340 OD2 ASP A 23 -2.034 -14.396 0.189 1.00 0.00 O ATOM 0 H ASP A 23 -5.190 -11.551 1.947 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.424 -11.098 0.915 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.937 -13.298 1.340 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.603 -12.878 -0.225 1.00 0.00 H new ATOM 345 N TRP A 24 -5.076 -9.926 -0.486 1.00 0.00 N ATOM 346 CA TRP A 24 -5.547 -9.065 -1.604 1.00 0.00 C ATOM 347 C TRP A 24 -4.557 -7.913 -1.816 1.00 0.00 C ATOM 348 O TRP A 24 -4.138 -7.636 -2.922 1.00 0.00 O ATOM 349 CB TRP A 24 -6.929 -8.566 -1.133 1.00 0.00 C ATOM 350 CG TRP A 24 -7.105 -7.105 -1.421 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.412 -6.162 -0.503 1.00 0.00 C ATOM 352 CD2 TRP A 24 -6.993 -6.413 -2.696 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.493 -4.933 -1.134 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.242 -5.038 -2.489 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.700 -6.846 -3.996 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -7.202 -4.122 -3.541 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.658 -5.931 -5.059 1.00 0.00 C ATOM 358 CH2 TRP A 24 -6.909 -4.570 -4.833 1.00 0.00 C ATOM 0 H TRP A 24 -5.760 -10.082 0.254 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.616 -9.582 -2.561 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.713 -9.135 -1.632 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.038 -8.744 -0.063 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.569 -6.339 0.551 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -7.711 -4.058 -0.658 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.505 -7.892 -4.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.396 -3.075 -3.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.431 -6.277 -6.057 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -6.876 -3.870 -5.654 1.00 0.00 H new ATOM 369 N CYS A 25 -4.188 -7.240 -0.764 1.00 0.00 N ATOM 370 CA CYS A 25 -3.231 -6.107 -0.903 1.00 0.00 C ATOM 371 C CYS A 25 -1.790 -6.619 -0.956 1.00 0.00 C ATOM 372 O CYS A 25 -0.980 -6.135 -1.722 1.00 0.00 O ATOM 373 CB CYS A 25 -3.432 -5.252 0.347 1.00 0.00 C ATOM 374 SG CYS A 25 -2.091 -4.039 0.443 1.00 0.00 S ATOM 0 H CYS A 25 -4.507 -7.425 0.187 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.407 -5.546 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.397 -4.746 0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.438 -5.880 1.238 1.00 0.00 H new ATOM 379 N CYS A 26 -1.457 -7.579 -0.137 1.00 0.00 N ATOM 380 CA CYS A 26 -0.060 -8.098 -0.137 1.00 0.00 C ATOM 381 C CYS A 26 0.430 -8.275 -1.576 1.00 0.00 C ATOM 382 O CYS A 26 1.564 -7.980 -1.897 1.00 0.00 O ATOM 383 CB CYS A 26 -0.136 -9.447 0.577 1.00 0.00 C ATOM 384 SG CYS A 26 1.040 -9.466 1.954 1.00 0.00 S ATOM 0 H CYS A 26 -2.088 -8.024 0.529 1.00 0.00 H new ATOM 0 HA CYS A 26 0.636 -7.420 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.147 -9.619 0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.091 -10.253 -0.120 1.00 0.00 H new ATOM 389 N ASP A 27 -0.421 -8.741 -2.448 1.00 0.00 N ATOM 390 CA ASP A 27 -0.008 -8.920 -3.868 1.00 0.00 C ATOM 391 C ASP A 27 -0.206 -7.610 -4.632 1.00 0.00 C ATOM 392 O ASP A 27 0.420 -7.369 -5.645 1.00 0.00 O ATOM 393 CB ASP A 27 -0.927 -10.012 -4.416 1.00 0.00 C ATOM 394 CG ASP A 27 -0.086 -11.201 -4.882 1.00 0.00 C ATOM 395 OD1 ASP A 27 1.042 -10.980 -5.292 1.00 0.00 O ATOM 396 OD2 ASP A 27 -0.584 -12.314 -4.821 1.00 0.00 O ATOM 0 H ASP A 27 -1.384 -9.005 -2.239 1.00 0.00 H new ATOM 0 HA ASP A 27 1.042 -9.194 -3.967 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.630 -10.330 -3.646 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.517 -9.623 -5.246 1.00 0.00 H new ATOM 401 N PHE A 28 -1.073 -6.761 -4.152 1.00 0.00 N ATOM 402 CA PHE A 28 -1.313 -5.464 -4.847 1.00 0.00 C ATOM 403 C PHE A 28 -0.030 -4.631 -4.875 1.00 0.00 C ATOM 404 O PHE A 28 0.513 -4.346 -5.924 1.00 0.00 O ATOM 405 CB PHE A 28 -2.385 -4.761 -4.016 1.00 0.00 C ATOM 406 CG PHE A 28 -2.609 -3.371 -4.561 1.00 0.00 C ATOM 407 CD1 PHE A 28 -1.821 -2.306 -4.108 1.00 0.00 C ATOM 408 CD2 PHE A 28 -3.605 -3.148 -5.518 1.00 0.00 C ATOM 409 CE1 PHE A 28 -2.030 -1.017 -4.613 1.00 0.00 C ATOM 410 CE2 PHE A 28 -3.814 -1.859 -6.024 1.00 0.00 C ATOM 411 CZ PHE A 28 -3.026 -0.794 -5.571 1.00 0.00 C ATOM 0 H PHE A 28 -1.626 -6.909 -3.308 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.624 -5.605 -5.882 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.315 -5.329 -4.045 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.076 -4.709 -2.972 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -1.052 -2.479 -3.369 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.213 -3.970 -5.867 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.423 -0.195 -4.264 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.582 -1.687 -6.763 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.187 0.200 -5.961 1.00 0.00 H new ATOM 421 N VAL A 29 0.459 -4.234 -3.730 1.00 0.00 N ATOM 422 CA VAL A 29 1.705 -3.419 -3.704 1.00 0.00 C ATOM 423 C VAL A 29 2.734 -4.017 -4.669 1.00 0.00 C ATOM 424 O VAL A 29 3.452 -3.306 -5.343 1.00 0.00 O ATOM 425 CB VAL A 29 2.206 -3.487 -2.257 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.108 -2.996 -1.309 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.570 -4.928 -1.906 1.00 0.00 C ATOM 0 H VAL A 29 0.051 -4.438 -2.818 1.00 0.00 H new ATOM 0 HA VAL A 29 1.535 -2.388 -4.015 1.00 0.00 H new ATOM 0 HB VAL A 29 3.087 -2.854 -2.153 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.466 -3.045 -0.281 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.849 -1.966 -1.554 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.226 -3.627 -1.416 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.926 -4.973 -0.877 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.690 -5.562 -2.014 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.354 -5.279 -2.577 1.00 0.00 H new ATOM 437 N LYS A 30 2.802 -5.319 -4.751 1.00 0.00 N ATOM 438 CA LYS A 30 3.777 -5.955 -5.684 1.00 0.00 C ATOM 439 C LYS A 30 3.442 -5.570 -7.128 1.00 0.00 C ATOM 440 O LYS A 30 4.315 -5.329 -7.937 1.00 0.00 O ATOM 441 CB LYS A 30 3.603 -7.462 -5.482 1.00 0.00 C ATOM 442 CG LYS A 30 3.582 -7.782 -3.985 1.00 0.00 C ATOM 443 CD LYS A 30 4.699 -8.774 -3.659 1.00 0.00 C ATOM 444 CE LYS A 30 4.119 -10.187 -3.566 1.00 0.00 C ATOM 445 NZ LYS A 30 5.067 -11.043 -4.333 1.00 0.00 N ATOM 0 H LYS A 30 2.227 -5.968 -4.214 1.00 0.00 H new ATOM 0 HA LYS A 30 4.801 -5.636 -5.491 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.676 -7.797 -5.948 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.417 -8.000 -5.968 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.712 -6.868 -3.405 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.616 -8.202 -3.706 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.469 -8.736 -4.429 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.176 -8.503 -2.717 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.041 -10.515 -2.529 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.116 -10.231 -3.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.737 -12.029 -4.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.115 -10.712 -5.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.012 -10.987 -3.902 1.00 0.00 H new ATOM 459 N ASP A 31 2.179 -5.519 -7.454 1.00 0.00 N ATOM 460 CA ASP A 31 1.777 -5.158 -8.845 1.00 0.00 C ATOM 461 C ASP A 31 2.355 -3.794 -9.243 1.00 0.00 C ATOM 462 O ASP A 31 2.886 -3.630 -10.324 1.00 0.00 O ATOM 463 CB ASP A 31 0.249 -5.099 -8.812 1.00 0.00 C ATOM 464 CG ASP A 31 -0.313 -6.504 -8.584 1.00 0.00 C ATOM 465 OD1 ASP A 31 -0.208 -7.316 -9.488 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.839 -6.743 -7.509 1.00 0.00 O ATOM 0 H ASP A 31 1.406 -5.712 -6.817 1.00 0.00 H new ATOM 0 HA ASP A 31 2.148 -5.878 -9.574 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.082 -4.430 -8.018 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.130 -4.692 -9.750 1.00 0.00 H new ATOM 471 N ILE A 32 2.254 -2.814 -8.386 1.00 0.00 N ATOM 472 CA ILE A 32 2.795 -1.467 -8.730 1.00 0.00 C ATOM 473 C ILE A 32 4.280 -1.372 -8.364 1.00 0.00 C ATOM 474 O ILE A 32 4.794 -0.304 -8.095 1.00 0.00 O ATOM 475 CB ILE A 32 1.973 -0.481 -7.900 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.028 -0.888 -6.426 1.00 0.00 C ATOM 477 CG2 ILE A 32 0.520 -0.496 -8.378 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.700 0.323 -5.552 1.00 0.00 C ATOM 0 H ILE A 32 1.822 -2.887 -7.465 1.00 0.00 H new ATOM 0 HA ILE A 32 2.723 -1.260 -9.798 1.00 0.00 H new ATOM 0 HB ILE A 32 2.383 0.522 -8.018 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.318 -1.693 -6.233 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.019 -1.271 -6.180 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.065 0.207 -7.786 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.480 -0.207 -9.428 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.109 -1.499 -8.261 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.739 0.035 -4.502 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.427 1.114 -5.738 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.700 0.685 -5.792 1.00 0.00 H new ATOM 490 N ARG A 33 4.972 -2.477 -8.356 1.00 0.00 N ATOM 491 CA ARG A 33 6.424 -2.447 -8.013 1.00 0.00 C ATOM 492 C ARG A 33 6.654 -1.676 -6.709 1.00 0.00 C ATOM 493 O ARG A 33 7.020 -0.517 -6.718 1.00 0.00 O ATOM 494 CB ARG A 33 7.090 -1.728 -9.187 1.00 0.00 C ATOM 495 CG ARG A 33 8.610 -1.790 -9.029 1.00 0.00 C ATOM 496 CD ARG A 33 9.230 -2.385 -10.295 1.00 0.00 C ATOM 497 NE ARG A 33 9.831 -3.676 -9.860 1.00 0.00 N ATOM 498 CZ ARG A 33 10.865 -3.682 -9.062 1.00 0.00 C ATOM 499 NH1 ARG A 33 11.374 -2.558 -8.637 1.00 0.00 N ATOM 500 NH2 ARG A 33 11.391 -4.816 -8.688 1.00 0.00 N ATOM 0 H ARG A 33 4.596 -3.400 -8.572 1.00 0.00 H new ATOM 0 HA ARG A 33 6.830 -3.447 -7.859 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.792 -2.192 -10.127 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.760 -0.690 -9.226 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.009 -0.791 -8.850 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.872 -2.397 -8.163 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.477 -2.541 -11.068 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.985 -1.720 -10.715 1.00 0.00 H new ATOM 0 HE ARG A 33 9.434 -4.557 -10.186 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.964 -1.670 -8.928 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.182 -2.567 -8.014 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.995 -5.696 -9.019 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.199 -4.823 -8.065 1.00 0.00 H new ATOM 514 N MET A 34 6.449 -2.312 -5.588 1.00 0.00 N ATOM 515 CA MET A 34 6.665 -1.619 -4.286 1.00 0.00 C ATOM 516 C MET A 34 7.367 -2.563 -3.303 1.00 0.00 C ATOM 517 O MET A 34 7.793 -3.643 -3.665 1.00 0.00 O ATOM 518 CB MET A 34 5.264 -1.258 -3.787 1.00 0.00 C ATOM 519 CG MET A 34 4.878 0.129 -4.309 1.00 0.00 C ATOM 520 SD MET A 34 5.144 1.361 -3.008 1.00 0.00 S ATOM 521 CE MET A 34 5.767 2.688 -4.069 1.00 0.00 C ATOM 0 H MET A 34 6.141 -3.282 -5.517 1.00 0.00 H new ATOM 0 HA MET A 34 7.295 -0.735 -4.384 1.00 0.00 H new ATOM 0 HB2 MET A 34 4.542 -2.000 -4.128 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.241 -1.268 -2.697 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.474 0.377 -5.187 1.00 0.00 H new ATOM 0 HG3 MET A 34 3.834 0.134 -4.621 1.00 0.00 H new ATOM 0 HE1 MET A 34 5.898 3.595 -3.479 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.725 2.392 -4.497 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.054 2.877 -4.871 1.00 0.00 H new ATOM 531 N ASN A 35 7.495 -2.169 -2.065 1.00 0.00 N ATOM 532 CA ASN A 35 8.173 -3.051 -1.070 1.00 0.00 C ATOM 533 C ASN A 35 7.135 -3.806 -0.234 1.00 0.00 C ATOM 534 O ASN A 35 6.496 -3.236 0.627 1.00 0.00 O ATOM 535 CB ASN A 35 8.987 -2.104 -0.190 1.00 0.00 C ATOM 536 CG ASN A 35 10.467 -2.209 -0.560 1.00 0.00 C ATOM 537 OD1 ASN A 35 10.937 -3.265 -0.938 1.00 0.00 O ATOM 538 ND2 ASN A 35 11.228 -1.154 -0.465 1.00 0.00 N ATOM 0 H ASN A 35 7.161 -1.277 -1.699 1.00 0.00 H new ATOM 0 HA ASN A 35 8.801 -3.804 -1.547 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.640 -1.079 -0.322 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.845 -2.355 0.861 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.217 -1.215 -0.708 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.834 -0.268 -0.148 1.00 0.00 H new ATOM 545 N PRO A 36 7.006 -5.072 -0.523 1.00 0.00 N ATOM 546 CA PRO A 36 6.038 -5.926 0.205 1.00 0.00 C ATOM 547 C PRO A 36 6.580 -6.324 1.576 1.00 0.00 C ATOM 548 O PRO A 36 7.525 -7.082 1.673 1.00 0.00 O ATOM 549 CB PRO A 36 5.914 -7.160 -0.675 1.00 0.00 C ATOM 550 CG PRO A 36 7.194 -7.223 -1.453 1.00 0.00 C ATOM 551 CD PRO A 36 7.739 -5.819 -1.549 1.00 0.00 C ATOM 0 HA PRO A 36 5.090 -5.418 0.381 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.774 -8.059 -0.074 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.053 -7.084 -1.340 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.911 -7.879 -0.959 1.00 0.00 H new ATOM 0 HG3 PRO A 36 7.018 -7.634 -2.447 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.813 -5.796 -1.365 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.576 -5.397 -2.540 1.00 0.00 H new ATOM 559 N PRO A 37 5.954 -5.814 2.596 1.00 0.00 N ATOM 560 CA PRO A 37 6.375 -6.141 3.971 1.00 0.00 C ATOM 561 C PRO A 37 5.878 -7.536 4.361 1.00 0.00 C ATOM 562 O PRO A 37 4.698 -7.820 4.310 1.00 0.00 O ATOM 563 CB PRO A 37 5.701 -5.068 4.818 1.00 0.00 C ATOM 564 CG PRO A 37 4.512 -4.628 4.020 1.00 0.00 C ATOM 565 CD PRO A 37 4.815 -4.892 2.564 1.00 0.00 C ATOM 0 HA PRO A 37 7.458 -6.156 4.097 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.400 -5.463 5.788 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.377 -4.235 5.009 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.620 -5.172 4.330 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.312 -3.569 4.183 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.959 -5.333 2.053 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.062 -3.971 2.035 1.00 0.00 H new ATOM 573 N ALA A 38 6.767 -8.408 4.752 1.00 0.00 N ATOM 574 CA ALA A 38 6.339 -9.781 5.147 1.00 0.00 C ATOM 575 C ALA A 38 6.030 -9.823 6.645 1.00 0.00 C ATOM 576 O ALA A 38 5.161 -10.547 7.090 1.00 0.00 O ATOM 577 CB ALA A 38 7.533 -10.679 4.818 1.00 0.00 C ATOM 0 H ALA A 38 7.769 -8.230 4.815 1.00 0.00 H new ATOM 0 HA ALA A 38 5.436 -10.100 4.626 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.296 -11.710 5.081 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.752 -10.617 3.752 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.403 -10.350 5.386 1.00 0.00 H new ATOM 583 N ASP A 39 6.733 -9.051 7.428 1.00 0.00 N ATOM 584 CA ASP A 39 6.477 -9.047 8.897 1.00 0.00 C ATOM 585 C ASP A 39 5.320 -8.100 9.230 1.00 0.00 C ATOM 586 O ASP A 39 5.046 -7.821 10.381 1.00 0.00 O ATOM 587 CB ASP A 39 7.778 -8.545 9.524 1.00 0.00 C ATOM 588 CG ASP A 39 8.135 -7.178 8.937 1.00 0.00 C ATOM 589 OD1 ASP A 39 7.401 -6.713 8.081 1.00 0.00 O ATOM 590 OD2 ASP A 39 9.136 -6.620 9.355 1.00 0.00 O ATOM 0 H ASP A 39 7.473 -8.423 7.115 1.00 0.00 H new ATOM 0 HA ASP A 39 6.198 -10.032 9.270 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.667 -8.470 10.606 1.00 0.00 H new ATOM 0 HB3 ASP A 39 8.583 -9.255 9.334 1.00 0.00 H new ATOM 595 N LYS A 40 4.640 -7.604 8.232 1.00 0.00 N ATOM 596 CA LYS A 40 3.501 -6.677 8.493 1.00 0.00 C ATOM 597 C LYS A 40 2.214 -7.241 7.883 1.00 0.00 C ATOM 598 O LYS A 40 1.206 -7.370 8.549 1.00 0.00 O ATOM 599 CB LYS A 40 3.891 -5.365 7.807 1.00 0.00 C ATOM 600 CG LYS A 40 3.187 -4.195 8.500 1.00 0.00 C ATOM 601 CD LYS A 40 4.114 -3.594 9.559 1.00 0.00 C ATOM 602 CE LYS A 40 3.358 -3.455 10.883 1.00 0.00 C ATOM 603 NZ LYS A 40 2.982 -2.016 10.965 1.00 0.00 N ATOM 0 H LYS A 40 4.823 -7.800 7.248 1.00 0.00 H new ATOM 0 HA LYS A 40 3.315 -6.539 9.558 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.972 -5.228 7.848 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.614 -5.397 6.753 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.915 -3.436 7.767 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.262 -4.537 8.964 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.990 -4.229 9.693 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.475 -2.619 9.230 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.476 -4.095 10.902 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.983 -3.748 11.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.460 -1.843 11.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.842 -1.431 10.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.382 -1.767 10.153 1.00 0.00 H new ATOM 617 N CYS A 41 2.241 -7.579 6.623 1.00 0.00 N ATOM 618 CA CYS A 41 1.020 -8.137 5.973 1.00 0.00 C ATOM 619 C CYS A 41 0.948 -9.651 6.196 1.00 0.00 C ATOM 620 O CYS A 41 1.756 -10.394 5.674 1.00 0.00 O ATOM 621 CB CYS A 41 1.184 -7.816 4.486 1.00 0.00 C ATOM 622 SG CYS A 41 -0.021 -8.765 3.524 1.00 0.00 S ATOM 0 H CYS A 41 3.055 -7.493 6.015 1.00 0.00 H new ATOM 0 HA CYS A 41 0.102 -7.715 6.381 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.041 -6.749 4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.196 -8.058 4.161 1.00 0.00 H new ATOM 627 N PRO A 42 -0.024 -10.056 6.969 1.00 0.00 N ATOM 628 CA PRO A 42 -0.211 -11.498 7.271 1.00 0.00 C ATOM 629 C PRO A 42 -0.758 -12.235 6.044 1.00 0.00 C ATOM 630 O PRO A 42 -0.631 -13.438 5.922 1.00 0.00 O ATOM 631 CB PRO A 42 -1.233 -11.497 8.404 1.00 0.00 C ATOM 632 CG PRO A 42 -1.980 -10.210 8.251 1.00 0.00 C ATOM 633 CD PRO A 42 -1.031 -9.219 7.627 1.00 0.00 C ATOM 0 HA PRO A 42 0.717 -12.003 7.540 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.903 -12.353 8.331 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.744 -11.556 9.376 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -2.861 -10.348 7.624 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.331 -9.851 9.218 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.542 -8.573 6.913 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.581 -8.570 8.378 1.00 0.00 H new TER 641 PRO A 42