USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 242 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 34 TYR OH : rot -161:sc= 0.266 USER MOD Set 1.2: A 36 GLN : amide:sc= 0.166 K(o=0.43,f=-0.36) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.117 USER MOD Set 2.2: A 28 GLN : amide:sc=-0.00479 X(o=0.11,f=-0.11) USER MOD Set 3.1: A 4 GLN : amide:sc= 0.205 K(o=0.65,f=-2.1!) USER MOD Set 3.2: A 15 TYR OH : rot -12:sc= 0.444 USER MOD Set 4.1: A 1 SER OG : rot 25:sc= 0.473 USER MOD Set 4.2: A 20 THR OG1 : rot 133:sc= 0.447 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 43:sc= 0.379 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.399 USER MOD Single : A 6 HIS : no HD1:sc= -1.34 X(o=-1.3,f=-1.2) USER MOD Single : A 9 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.68) USER MOD Single : A 16 SER OG : rot 67:sc=0.000406 USER MOD Single : A 19 LYS NZ :NH3+ -176:sc= -0.189 (180deg=-0.233) USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.000761 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -4:sc= 0.758 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.512 X(o=-0.51,f=-0.45) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -122:sc= 0.381 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.251 9.363 -5.800 1.00 0.00 N ATOM 2 CA SER A 1 -6.564 8.537 -4.789 1.00 0.00 C ATOM 3 C SER A 1 -6.064 9.382 -3.610 1.00 0.00 C ATOM 4 O SER A 1 -5.387 10.390 -3.818 1.00 0.00 O ATOM 5 CB SER A 1 -5.410 7.731 -5.414 1.00 0.00 C ATOM 6 OG SER A 1 -4.420 8.578 -5.965 1.00 0.00 O ATOM 0 H1 SER A 1 -7.575 8.758 -6.581 1.00 0.00 H new ATOM 0 H2 SER A 1 -8.070 9.834 -5.365 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.594 10.080 -6.167 1.00 0.00 H new ATOM 0 HA SER A 1 -7.297 7.830 -4.401 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.960 7.091 -4.655 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.803 7.076 -6.192 1.00 0.00 H new ATOM 0 HG SER A 1 -4.445 9.447 -5.513 1.00 0.00 H new ATOM 14 N CYS A 2 -6.365 8.946 -2.376 1.00 0.00 N ATOM 15 CA CYS A 2 -5.833 9.516 -1.139 1.00 0.00 C ATOM 16 C CYS A 2 -4.292 9.492 -1.126 1.00 0.00 C ATOM 17 O CYS A 2 -3.673 8.570 -1.660 1.00 0.00 O ATOM 18 CB CYS A 2 -6.444 8.820 0.107 1.00 0.00 C ATOM 19 SG CYS A 2 -5.487 7.518 0.968 1.00 0.00 S ATOM 0 H CYS A 2 -7.002 8.167 -2.213 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.131 10.564 -1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.671 9.597 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.394 8.381 -0.197 1.00 0.00 H new ATOM 24 N THR A 3 -3.682 10.495 -0.479 1.00 0.00 N ATOM 25 CA THR A 3 -2.262 10.521 -0.141 1.00 0.00 C ATOM 26 C THR A 3 -2.077 9.616 1.081 1.00 0.00 C ATOM 27 O THR A 3 -2.142 10.052 2.230 1.00 0.00 O ATOM 28 CB THR A 3 -1.753 11.958 0.080 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.487 12.629 1.088 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.802 12.779 -1.217 1.00 0.00 C ATOM 0 H THR A 3 -4.180 11.330 -0.171 1.00 0.00 H new ATOM 0 HA THR A 3 -1.656 10.144 -0.965 1.00 0.00 H new ATOM 0 HB THR A 3 -0.716 11.869 0.405 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.631 12.024 1.846 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.436 13.787 -1.023 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.176 12.304 -1.972 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.830 12.829 -1.577 1.00 0.00 H new ATOM 38 N GLN A 4 -1.911 8.324 0.791 1.00 0.00 N ATOM 39 CA GLN A 4 -1.994 7.208 1.718 1.00 0.00 C ATOM 40 C GLN A 4 -0.735 7.179 2.590 1.00 0.00 C ATOM 41 O GLN A 4 0.367 7.270 2.055 1.00 0.00 O ATOM 42 CB GLN A 4 -2.170 5.951 0.860 1.00 0.00 C ATOM 43 CG GLN A 4 -2.101 4.572 1.487 1.00 0.00 C ATOM 44 CD GLN A 4 -3.068 4.393 2.646 1.00 0.00 C ATOM 45 OE1 GLN A 4 -2.816 4.850 3.759 1.00 0.00 O ATOM 46 NE2 GLN A 4 -4.178 3.708 2.387 1.00 0.00 N ATOM 0 H GLN A 4 -1.702 8.017 -0.159 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.834 7.286 2.409 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.139 6.032 0.367 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.411 5.987 0.078 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.314 3.822 0.725 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.085 4.390 1.838 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.347 3.347 1.448 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.860 3.544 3.127 1.00 0.00 H new ATOM 55 N THR A 5 -0.877 7.092 3.923 1.00 0.00 N ATOM 56 CA THR A 5 0.242 7.247 4.843 1.00 0.00 C ATOM 57 C THR A 5 1.246 6.106 4.718 1.00 0.00 C ATOM 58 O THR A 5 1.048 5.111 4.017 1.00 0.00 O ATOM 59 CB THR A 5 -0.248 7.430 6.298 1.00 0.00 C ATOM 60 OG1 THR A 5 0.798 7.643 7.228 1.00 0.00 O ATOM 61 CG2 THR A 5 -1.139 6.284 6.804 1.00 0.00 C ATOM 0 H THR A 5 -1.770 6.913 4.383 1.00 0.00 H new ATOM 0 HA THR A 5 0.770 8.158 4.561 1.00 0.00 H new ATOM 0 HB THR A 5 -0.852 8.335 6.241 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.420 7.752 8.126 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.442 6.485 7.831 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.024 6.206 6.173 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.583 5.347 6.767 1.00 0.00 H new ATOM 69 N HIS A 6 2.329 6.295 5.465 1.00 0.00 N ATOM 70 CA HIS A 6 3.354 5.292 5.691 1.00 0.00 C ATOM 71 C HIS A 6 2.722 4.131 6.457 1.00 0.00 C ATOM 72 O HIS A 6 2.058 4.348 7.470 1.00 0.00 O ATOM 73 CB HIS A 6 4.551 5.923 6.422 1.00 0.00 C ATOM 74 CG HIS A 6 5.727 4.999 6.667 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.802 5.360 7.468 1.00 0.00 N ATOM 76 CD2 HIS A 6 6.043 3.743 6.202 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.672 4.334 7.461 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.264 3.312 6.709 1.00 0.00 N ATOM 0 H HIS A 6 2.520 7.176 5.942 1.00 0.00 H new ATOM 0 HA HIS A 6 3.745 4.901 4.751 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.898 6.779 5.843 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.207 6.307 7.382 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.423 3.167 5.531 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.604 4.338 8.007 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.736 2.423 6.544 1.00 0.00 H new ATOM 86 N TRP A 7 2.871 2.925 5.894 1.00 0.00 N ATOM 87 CA TRP A 7 2.134 1.716 6.278 1.00 0.00 C ATOM 88 C TRP A 7 0.645 1.919 5.932 1.00 0.00 C ATOM 89 O TRP A 7 -0.084 2.571 6.679 1.00 0.00 O ATOM 90 CB TRP A 7 2.348 1.304 7.752 1.00 0.00 C ATOM 91 CG TRP A 7 3.743 0.948 8.197 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.326 -0.273 8.144 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.701 1.797 8.889 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.565 -0.239 8.756 1.00 0.00 N ATOM 95 CE2 TRP A 7 5.854 1.025 9.225 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.688 3.146 9.294 1.00 0.00 C ATOM 97 CZ2 TRP A 7 6.950 1.579 9.916 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.758 3.707 10.025 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.894 2.926 10.327 1.00 0.00 C ATOM 0 H TRP A 7 3.530 2.759 5.133 1.00 0.00 H new ATOM 0 HA TRP A 7 2.530 0.876 5.708 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.997 2.122 8.381 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.705 0.447 7.955 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.886 -1.148 7.689 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.185 -1.044 8.849 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.841 3.765 9.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.822 0.979 10.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.707 4.735 10.353 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.719 3.360 10.872 1.00 0.00 H new ATOM 110 N GLY A 8 0.211 1.403 4.774 1.00 0.00 N ATOM 111 CA GLY A 8 -1.053 1.740 4.131 1.00 0.00 C ATOM 112 C GLY A 8 -1.178 0.889 2.875 1.00 0.00 C ATOM 113 O GLY A 8 -0.286 0.898 2.029 1.00 0.00 O ATOM 0 H GLY A 8 0.752 0.718 4.247 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.887 1.550 4.806 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.082 2.800 3.879 1.00 0.00 H new ATOM 117 N GLN A 9 -2.268 0.123 2.767 1.00 0.00 N ATOM 118 CA GLN A 9 -2.430 -0.868 1.713 1.00 0.00 C ATOM 119 C GLN A 9 -2.621 -0.185 0.354 1.00 0.00 C ATOM 120 O GLN A 9 -3.092 0.950 0.278 1.00 0.00 O ATOM 121 CB GLN A 9 -3.569 -1.825 2.084 1.00 0.00 C ATOM 122 CG GLN A 9 -3.545 -3.091 1.220 1.00 0.00 C ATOM 123 CD GLN A 9 -4.551 -4.145 1.683 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.445 -3.872 2.482 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.388 -5.371 1.186 1.00 0.00 N ATOM 0 H GLN A 9 -3.058 0.177 3.409 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.525 -1.469 1.618 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.486 -2.100 3.136 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.526 -1.318 1.961 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.757 -2.823 0.185 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.543 -3.519 1.239 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.634 -5.557 0.525 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.018 -6.123 1.467 1.00 0.00 H new ATOM 134 N CYS A 10 -2.195 -0.877 -0.707 1.00 0.00 N ATOM 135 CA CYS A 10 -2.164 -0.382 -2.076 1.00 0.00 C ATOM 136 C CYS A 10 -2.520 -1.504 -3.062 1.00 0.00 C ATOM 137 O CYS A 10 -3.323 -1.289 -3.969 1.00 0.00 O ATOM 138 CB CYS A 10 -0.780 0.232 -2.373 1.00 0.00 C ATOM 139 SG CYS A 10 0.688 -0.808 -2.089 1.00 0.00 S ATOM 0 H CYS A 10 -1.850 -1.834 -0.627 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.913 0.400 -2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.770 0.548 -3.416 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.676 1.132 -1.767 1.00 0.00 H new ATOM 144 N GLY A 11 -1.909 -2.686 -2.891 1.00 0.00 N ATOM 145 CA GLY A 11 -1.976 -3.800 -3.843 1.00 0.00 C ATOM 146 C GLY A 11 -2.666 -5.036 -3.252 1.00 0.00 C ATOM 147 O GLY A 11 -2.054 -6.103 -3.181 1.00 0.00 O ATOM 0 H GLY A 11 -1.343 -2.896 -2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.514 -3.479 -4.735 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.967 -4.066 -4.157 1.00 0.00 H new ATOM 151 N GLY A 12 -3.942 -4.906 -2.855 1.00 0.00 N ATOM 152 CA GLY A 12 -4.738 -5.983 -2.278 1.00 0.00 C ATOM 153 C GLY A 12 -5.834 -6.430 -3.244 1.00 0.00 C ATOM 154 O GLY A 12 -6.525 -5.589 -3.821 1.00 0.00 O ATOM 0 H GLY A 12 -4.453 -4.027 -2.931 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.093 -6.828 -2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.187 -5.648 -1.343 1.00 0.00 H new ATOM 158 N ILE A 13 -6.014 -7.753 -3.394 1.00 0.00 N ATOM 159 CA ILE A 13 -7.070 -8.367 -4.194 1.00 0.00 C ATOM 160 C ILE A 13 -8.342 -8.423 -3.324 1.00 0.00 C ATOM 161 O ILE A 13 -8.807 -9.495 -2.936 1.00 0.00 O ATOM 162 CB ILE A 13 -6.611 -9.739 -4.751 1.00 0.00 C ATOM 163 CG1 ILE A 13 -5.257 -9.616 -5.489 1.00 0.00 C ATOM 164 CG2 ILE A 13 -7.666 -10.323 -5.713 1.00 0.00 C ATOM 165 CD1 ILE A 13 -4.651 -10.970 -5.880 1.00 0.00 C ATOM 0 H ILE A 13 -5.407 -8.439 -2.946 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.299 -7.777 -5.081 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.491 -10.411 -3.901 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.395 -9.015 -6.388 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.552 -9.081 -4.853 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.321 -11.286 -6.090 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.608 -10.458 -5.181 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -7.816 -9.638 -6.548 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.703 -10.810 -6.394 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.482 -11.565 -4.983 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.337 -11.498 -6.542 1.00 0.00 H new ATOM 177 N GLY A 14 -8.857 -7.236 -2.971 1.00 0.00 N ATOM 178 CA GLY A 14 -9.910 -7.076 -1.935 1.00 0.00 C ATOM 179 C GLY A 14 -10.032 -5.583 -1.616 1.00 0.00 C ATOM 180 O GLY A 14 -11.074 -4.976 -1.860 1.00 0.00 O ATOM 0 H GLY A 14 -8.561 -6.355 -3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.861 -7.469 -2.294 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.651 -7.638 -1.038 1.00 0.00 H new ATOM 184 N TYR A 15 -8.937 -4.996 -1.101 1.00 0.00 N ATOM 185 CA TYR A 15 -8.768 -3.566 -0.863 1.00 0.00 C ATOM 186 C TYR A 15 -8.834 -2.816 -2.201 1.00 0.00 C ATOM 187 O TYR A 15 -8.083 -3.129 -3.125 1.00 0.00 O ATOM 188 CB TYR A 15 -7.427 -3.336 -0.143 1.00 0.00 C ATOM 189 CG TYR A 15 -7.025 -1.882 0.080 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.274 -1.197 -0.905 1.00 0.00 C ATOM 191 CD2 TYR A 15 -7.336 -1.229 1.296 1.00 0.00 C ATOM 192 CE1 TYR A 15 -5.886 0.143 -0.697 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.921 0.104 1.516 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.242 0.806 0.496 1.00 0.00 C ATOM 195 OH TYR A 15 -5.921 2.123 0.658 1.00 0.00 O ATOM 0 H TYR A 15 -8.115 -5.536 -0.830 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.566 -3.183 -0.228 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.469 -3.833 0.826 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.641 -3.825 -0.718 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.997 -1.702 -1.819 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.893 -1.752 2.060 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.315 0.662 -1.453 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -7.123 0.585 2.462 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.289 2.394 -0.040 1.00 0.00 H new ATOM 205 N SER A 16 -9.748 -1.840 -2.292 1.00 0.00 N ATOM 206 CA SER A 16 -10.027 -1.057 -3.489 1.00 0.00 C ATOM 207 C SER A 16 -10.020 0.427 -3.107 1.00 0.00 C ATOM 208 O SER A 16 -11.072 1.057 -3.002 1.00 0.00 O ATOM 209 CB SER A 16 -11.355 -1.514 -4.121 1.00 0.00 C ATOM 210 OG SER A 16 -11.302 -2.882 -4.478 1.00 0.00 O ATOM 0 H SER A 16 -10.332 -1.569 -1.500 1.00 0.00 H new ATOM 0 HA SER A 16 -9.261 -1.212 -4.249 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.172 -1.349 -3.419 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.568 -0.912 -5.004 1.00 0.00 H new ATOM 0 HG SER A 16 -11.235 -3.429 -3.668 1.00 0.00 H new ATOM 216 N GLY A 17 -8.814 0.974 -2.895 1.00 0.00 N ATOM 217 CA GLY A 17 -8.586 2.364 -2.521 1.00 0.00 C ATOM 218 C GLY A 17 -7.167 2.818 -2.878 1.00 0.00 C ATOM 219 O GLY A 17 -6.475 2.173 -3.668 1.00 0.00 O ATOM 0 H GLY A 17 -7.950 0.440 -2.983 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.311 3.001 -3.027 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.749 2.485 -1.450 1.00 0.00 H new ATOM 223 N CYS A 18 -6.751 3.948 -2.288 1.00 0.00 N ATOM 224 CA CYS A 18 -5.462 4.595 -2.476 1.00 0.00 C ATOM 225 C CYS A 18 -4.247 3.664 -2.533 1.00 0.00 C ATOM 226 O CYS A 18 -3.913 3.002 -1.552 1.00 0.00 O ATOM 227 CB CYS A 18 -5.260 5.754 -1.484 1.00 0.00 C ATOM 228 SG CYS A 18 -6.007 5.705 0.168 1.00 0.00 S ATOM 0 H CYS A 18 -7.344 4.456 -1.632 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.514 5.005 -3.485 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.185 5.873 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.621 6.659 -1.972 1.00 0.00 H new ATOM 233 N LYS A 19 -3.569 3.697 -3.688 1.00 0.00 N ATOM 234 CA LYS A 19 -2.261 3.115 -3.941 1.00 0.00 C ATOM 235 C LYS A 19 -1.139 4.124 -3.645 1.00 0.00 C ATOM 236 O LYS A 19 -0.054 3.716 -3.233 1.00 0.00 O ATOM 237 CB LYS A 19 -2.190 2.641 -5.403 1.00 0.00 C ATOM 238 CG LYS A 19 -3.262 1.605 -5.764 1.00 0.00 C ATOM 239 CD LYS A 19 -4.426 2.285 -6.504 1.00 0.00 C ATOM 240 CE LYS A 19 -4.267 2.305 -8.033 1.00 0.00 C ATOM 241 NZ LYS A 19 -3.159 3.171 -8.467 1.00 0.00 N ATOM 0 H LYS A 19 -3.949 4.160 -4.514 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.120 2.263 -3.276 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.293 3.503 -6.061 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.205 2.213 -5.590 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.829 0.825 -6.390 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.629 1.120 -4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.353 1.771 -6.252 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.522 3.310 -6.145 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.094 1.290 -8.392 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.195 2.650 -8.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.133 3.207 -9.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.300 4.130 -8.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.260 2.789 -8.111 1.00 0.00 H new ATOM 255 N THR A 20 -1.397 5.423 -3.885 1.00 0.00 N ATOM 256 CA THR A 20 -0.451 6.534 -3.803 1.00 0.00 C ATOM 257 C THR A 20 0.051 6.742 -2.362 1.00 0.00 C ATOM 258 O THR A 20 -0.489 7.560 -1.620 1.00 0.00 O ATOM 259 CB THR A 20 -1.111 7.804 -4.388 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.602 7.543 -5.690 1.00 0.00 O ATOM 261 CG2 THR A 20 -0.133 8.987 -4.467 1.00 0.00 C ATOM 0 H THR A 20 -2.329 5.736 -4.157 1.00 0.00 H new ATOM 0 HA THR A 20 0.434 6.302 -4.396 1.00 0.00 H new ATOM 0 HB THR A 20 -1.925 8.072 -3.715 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.518 7.882 -5.768 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.644 9.855 -4.884 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.230 9.226 -3.468 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.709 8.721 -5.105 1.00 0.00 H new ATOM 269 N CYS A 21 1.122 6.021 -2.002 1.00 0.00 N ATOM 270 CA CYS A 21 1.912 6.163 -0.777 1.00 0.00 C ATOM 271 C CYS A 21 2.456 7.599 -0.655 1.00 0.00 C ATOM 272 O CYS A 21 2.745 8.232 -1.673 1.00 0.00 O ATOM 273 CB CYS A 21 3.046 5.133 -0.852 1.00 0.00 C ATOM 274 SG CYS A 21 2.497 3.422 -1.105 1.00 0.00 S ATOM 0 H CYS A 21 1.480 5.276 -2.599 1.00 0.00 H new ATOM 0 HA CYS A 21 1.304 5.983 0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.717 5.409 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.625 5.182 0.070 1.00 0.00 H new ATOM 279 N THR A 22 2.585 8.129 0.574 1.00 0.00 N ATOM 280 CA THR A 22 2.983 9.520 0.806 1.00 0.00 C ATOM 281 C THR A 22 4.478 9.714 0.486 1.00 0.00 C ATOM 282 O THR A 22 5.199 8.756 0.200 1.00 0.00 O ATOM 283 CB THR A 22 2.591 9.947 2.238 1.00 0.00 C ATOM 284 OG1 THR A 22 2.723 11.347 2.402 1.00 0.00 O ATOM 285 CG2 THR A 22 3.398 9.233 3.329 1.00 0.00 C ATOM 0 H THR A 22 2.415 7.602 1.431 1.00 0.00 H new ATOM 0 HA THR A 22 2.445 10.182 0.127 1.00 0.00 H new ATOM 0 HB THR A 22 1.548 9.652 2.357 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.468 11.595 3.315 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.071 9.580 4.309 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.239 8.157 3.254 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.458 9.453 3.201 1.00 0.00 H new ATOM 293 N SER A 23 4.943 10.968 0.523 1.00 0.00 N ATOM 294 CA SER A 23 6.333 11.337 0.265 1.00 0.00 C ATOM 295 C SER A 23 7.277 10.612 1.240 1.00 0.00 C ATOM 296 O SER A 23 7.157 10.780 2.454 1.00 0.00 O ATOM 297 CB SER A 23 6.486 12.865 0.351 1.00 0.00 C ATOM 298 OG SER A 23 7.801 13.259 0.016 1.00 0.00 O ATOM 0 H SER A 23 4.349 11.769 0.738 1.00 0.00 H new ATOM 0 HA SER A 23 6.610 11.024 -0.742 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.776 13.344 -0.323 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.247 13.202 1.359 1.00 0.00 H new ATOM 0 HG SER A 23 7.875 14.234 0.076 1.00 0.00 H new ATOM 304 N GLY A 24 8.191 9.793 0.696 1.00 0.00 N ATOM 305 CA GLY A 24 9.118 8.944 1.441 1.00 0.00 C ATOM 306 C GLY A 24 8.771 7.448 1.387 1.00 0.00 C ATOM 307 O GLY A 24 9.628 6.624 1.706 1.00 0.00 O ATOM 0 H GLY A 24 8.304 9.705 -0.314 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.124 9.088 1.047 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.134 9.266 2.482 1.00 0.00 H new ATOM 311 N THR A 25 7.533 7.094 1.001 1.00 0.00 N ATOM 312 CA THR A 25 7.012 5.725 0.951 1.00 0.00 C ATOM 313 C THR A 25 6.602 5.343 -0.477 1.00 0.00 C ATOM 314 O THR A 25 6.122 6.179 -1.243 1.00 0.00 O ATOM 315 CB THR A 25 5.865 5.539 1.952 1.00 0.00 C ATOM 316 OG1 THR A 25 4.828 6.481 1.768 1.00 0.00 O ATOM 317 CG2 THR A 25 6.418 5.672 3.373 1.00 0.00 C ATOM 0 H THR A 25 6.844 7.785 0.704 1.00 0.00 H new ATOM 0 HA THR A 25 7.810 5.043 1.246 1.00 0.00 H new ATOM 0 HB THR A 25 5.440 4.549 1.787 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.086 7.119 1.071 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.609 5.541 4.092 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.179 4.910 3.540 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.860 6.660 3.500 1.00 0.00 H new ATOM 325 N THR A 26 6.818 4.064 -0.814 1.00 0.00 N ATOM 326 CA THR A 26 6.517 3.423 -2.092 1.00 0.00 C ATOM 327 C THR A 26 5.679 2.161 -1.843 1.00 0.00 C ATOM 328 O THR A 26 5.899 1.458 -0.856 1.00 0.00 O ATOM 329 CB THR A 26 7.826 3.077 -2.831 1.00 0.00 C ATOM 330 OG1 THR A 26 8.628 2.192 -2.066 1.00 0.00 O ATOM 331 CG2 THR A 26 8.638 4.333 -3.181 1.00 0.00 C ATOM 0 H THR A 26 7.236 3.410 -0.153 1.00 0.00 H new ATOM 0 HA THR A 26 5.945 4.106 -2.719 1.00 0.00 H new ATOM 0 HB THR A 26 7.537 2.586 -3.760 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.451 1.988 -2.558 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.551 4.043 -3.700 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.045 4.982 -3.825 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.895 4.867 -2.266 1.00 0.00 H new ATOM 339 N CYS A 27 4.742 1.857 -2.756 1.00 0.00 N ATOM 340 CA CYS A 27 3.900 0.664 -2.699 1.00 0.00 C ATOM 341 C CYS A 27 4.778 -0.573 -2.933 1.00 0.00 C ATOM 342 O CYS A 27 5.153 -0.870 -4.067 1.00 0.00 O ATOM 343 CB CYS A 27 2.740 0.779 -3.704 1.00 0.00 C ATOM 344 SG CYS A 27 1.706 -0.710 -3.857 1.00 0.00 S ATOM 0 H CYS A 27 4.550 2.447 -3.566 1.00 0.00 H new ATOM 0 HA CYS A 27 3.441 0.565 -1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.106 1.615 -3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.151 1.020 -4.684 1.00 0.00 H new ATOM 349 N GLN A 28 5.118 -1.260 -1.834 1.00 0.00 N ATOM 350 CA GLN A 28 6.041 -2.386 -1.765 1.00 0.00 C ATOM 351 C GLN A 28 5.249 -3.683 -1.580 1.00 0.00 C ATOM 352 O GLN A 28 4.564 -3.863 -0.572 1.00 0.00 O ATOM 353 CB GLN A 28 7.055 -2.168 -0.621 1.00 0.00 C ATOM 354 CG GLN A 28 8.324 -1.477 -1.151 1.00 0.00 C ATOM 355 CD GLN A 28 9.342 -1.167 -0.045 1.00 0.00 C ATOM 356 OE1 GLN A 28 9.720 -2.062 0.708 1.00 0.00 O ATOM 357 NE2 GLN A 28 9.804 0.087 0.073 1.00 0.00 N ATOM 0 H GLN A 28 4.730 -1.026 -0.920 1.00 0.00 H new ATOM 0 HA GLN A 28 6.605 -2.462 -2.695 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.603 -1.560 0.163 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.316 -3.126 -0.171 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.793 -2.115 -1.901 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.045 -0.550 -1.651 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.476 0.813 -0.563 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.483 0.314 0.799 1.00 0.00 H new ATOM 366 N TYR A 29 5.373 -4.590 -2.559 1.00 0.00 N ATOM 367 CA TYR A 29 4.749 -5.905 -2.573 1.00 0.00 C ATOM 368 C TYR A 29 5.460 -6.838 -1.582 1.00 0.00 C ATOM 369 O TYR A 29 6.690 -6.911 -1.579 1.00 0.00 O ATOM 370 CB TYR A 29 4.803 -6.466 -4.006 1.00 0.00 C ATOM 371 CG TYR A 29 4.106 -7.804 -4.211 1.00 0.00 C ATOM 372 CD1 TYR A 29 4.763 -9.008 -3.865 1.00 0.00 C ATOM 373 CD2 TYR A 29 2.831 -7.857 -4.819 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.142 -10.251 -4.107 1.00 0.00 C ATOM 375 CE2 TYR A 29 2.223 -9.101 -5.087 1.00 0.00 C ATOM 376 CZ TYR A 29 2.877 -10.300 -4.729 1.00 0.00 C ATOM 377 OH TYR A 29 2.297 -11.508 -4.989 1.00 0.00 O ATOM 0 H TYR A 29 5.934 -4.413 -3.392 1.00 0.00 H new ATOM 0 HA TYR A 29 3.707 -5.828 -2.263 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.356 -5.736 -4.681 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.848 -6.572 -4.297 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.744 -8.975 -3.414 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.321 -6.942 -5.079 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.636 -11.166 -3.816 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.256 -9.137 -5.567 1.00 0.00 H new ATOM 0 HH TYR A 29 1.428 -11.368 -5.419 1.00 0.00 H new ATOM 387 N SER A 30 4.679 -7.574 -0.778 1.00 0.00 N ATOM 388 CA SER A 30 5.146 -8.669 0.068 1.00 0.00 C ATOM 389 C SER A 30 4.400 -9.941 -0.358 1.00 0.00 C ATOM 390 O SER A 30 4.987 -10.806 -1.007 1.00 0.00 O ATOM 391 CB SER A 30 4.961 -8.309 1.553 1.00 0.00 C ATOM 392 OG SER A 30 5.397 -9.365 2.383 1.00 0.00 O ATOM 0 H SER A 30 3.675 -7.414 -0.700 1.00 0.00 H new ATOM 0 HA SER A 30 6.214 -8.848 -0.057 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.521 -7.403 1.785 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.911 -8.094 1.752 1.00 0.00 H new ATOM 0 HG SER A 30 5.273 -9.115 3.322 1.00 0.00 H new ATOM 398 N ASN A 31 3.108 -10.034 -0.009 1.00 0.00 N ATOM 399 CA ASN A 31 2.173 -11.059 -0.471 1.00 0.00 C ATOM 400 C ASN A 31 1.251 -10.483 -1.564 1.00 0.00 C ATOM 401 O ASN A 31 1.194 -9.269 -1.766 1.00 0.00 O ATOM 402 CB ASN A 31 1.389 -11.589 0.745 1.00 0.00 C ATOM 403 CG ASN A 31 0.526 -12.814 0.425 1.00 0.00 C ATOM 404 OD1 ASN A 31 1.022 -13.802 -0.113 1.00 0.00 O ATOM 405 ND2 ASN A 31 -0.768 -12.758 0.750 1.00 0.00 N ATOM 0 H ASN A 31 2.673 -9.368 0.629 1.00 0.00 H new ATOM 0 HA ASN A 31 2.707 -11.894 -0.924 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.092 -11.846 1.537 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.750 -10.794 1.131 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.378 -13.551 0.553 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.146 -11.922 1.196 1.00 0.00 H new ATOM 412 N ASP A 32 0.510 -11.362 -2.258 1.00 0.00 N ATOM 413 CA ASP A 32 -0.496 -10.985 -3.252 1.00 0.00 C ATOM 414 C ASP A 32 -1.633 -10.165 -2.623 1.00 0.00 C ATOM 415 O ASP A 32 -2.022 -9.134 -3.172 1.00 0.00 O ATOM 416 CB ASP A 32 -1.008 -12.221 -4.018 1.00 0.00 C ATOM 417 CG ASP A 32 -1.870 -13.164 -3.174 1.00 0.00 C ATOM 418 OD1 ASP A 32 -3.070 -13.267 -3.418 1.00 0.00 O ATOM 419 OD2 ASP A 32 -1.227 -13.843 -2.182 1.00 0.00 O ATOM 0 H ASP A 32 0.598 -12.371 -2.139 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.019 -10.334 -3.985 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.588 -11.888 -4.879 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.153 -12.776 -4.405 1.00 0.00 H new ATOM 425 N TYR A 33 -2.145 -10.613 -1.466 1.00 0.00 N ATOM 426 CA TYR A 33 -3.179 -9.924 -0.704 1.00 0.00 C ATOM 427 C TYR A 33 -2.613 -8.748 0.111 1.00 0.00 C ATOM 428 O TYR A 33 -3.327 -7.763 0.277 1.00 0.00 O ATOM 429 CB TYR A 33 -3.959 -10.913 0.187 1.00 0.00 C ATOM 430 CG TYR A 33 -4.662 -12.033 -0.567 1.00 0.00 C ATOM 431 CD1 TYR A 33 -5.747 -11.733 -1.421 1.00 0.00 C ATOM 432 CD2 TYR A 33 -4.242 -13.375 -0.418 1.00 0.00 C ATOM 433 CE1 TYR A 33 -6.391 -12.762 -2.140 1.00 0.00 C ATOM 434 CE2 TYR A 33 -4.888 -14.405 -1.134 1.00 0.00 C ATOM 435 CZ TYR A 33 -5.958 -14.098 -2.003 1.00 0.00 C ATOM 436 OH TYR A 33 -6.576 -15.090 -2.710 1.00 0.00 O ATOM 0 H TYR A 33 -1.840 -11.484 -1.031 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.880 -9.496 -1.420 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.269 -11.355 0.906 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.702 -10.357 0.759 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -6.085 -10.712 -1.524 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.424 -13.612 0.246 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.216 -12.527 -2.796 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.564 -15.429 -1.017 1.00 0.00 H new ATOM 0 HH TYR A 33 -6.156 -15.951 -2.502 1.00 0.00 H new ATOM 446 N TYR A 34 -1.374 -8.836 0.634 1.00 0.00 N ATOM 447 CA TYR A 34 -0.773 -7.826 1.510 1.00 0.00 C ATOM 448 C TYR A 34 0.395 -7.133 0.794 1.00 0.00 C ATOM 449 O TYR A 34 1.533 -7.592 0.873 1.00 0.00 O ATOM 450 CB TYR A 34 -0.348 -8.477 2.845 1.00 0.00 C ATOM 451 CG TYR A 34 0.012 -7.475 3.931 1.00 0.00 C ATOM 452 CD1 TYR A 34 -1.014 -6.842 4.670 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.364 -7.162 4.204 1.00 0.00 C ATOM 454 CE1 TYR A 34 -0.691 -5.939 5.704 1.00 0.00 C ATOM 455 CE2 TYR A 34 1.687 -6.255 5.235 1.00 0.00 C ATOM 456 CZ TYR A 34 0.660 -5.659 6.000 1.00 0.00 C ATOM 457 OH TYR A 34 0.966 -4.818 7.031 1.00 0.00 O ATOM 0 H TYR A 34 -0.757 -9.627 0.453 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.506 -7.054 1.744 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.159 -9.111 3.203 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.509 -9.127 2.665 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.049 -7.051 4.442 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.151 -7.618 3.622 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.478 -5.462 6.269 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.720 -6.016 5.440 1.00 0.00 H new ATOM 0 HH TYR A 34 1.883 -4.490 6.924 1.00 0.00 H new ATOM 467 N SER A 35 0.100 -6.025 0.097 1.00 0.00 N ATOM 468 CA SER A 35 1.074 -5.121 -0.523 1.00 0.00 C ATOM 469 C SER A 35 0.918 -3.729 0.110 1.00 0.00 C ATOM 470 O SER A 35 -0.183 -3.177 0.092 1.00 0.00 O ATOM 471 CB SER A 35 0.838 -5.097 -2.037 1.00 0.00 C ATOM 472 OG SER A 35 1.028 -6.377 -2.607 1.00 0.00 O ATOM 0 H SER A 35 -0.863 -5.725 -0.055 1.00 0.00 H new ATOM 0 HA SER A 35 2.096 -5.460 -0.353 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.175 -4.751 -2.244 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.519 -4.385 -2.502 1.00 0.00 H new ATOM 0 HG SER A 35 1.722 -6.328 -3.298 1.00 0.00 H new ATOM 478 N GLN A 36 1.999 -3.185 0.699 1.00 0.00 N ATOM 479 CA GLN A 36 1.958 -2.093 1.676 1.00 0.00 C ATOM 480 C GLN A 36 2.912 -0.941 1.323 1.00 0.00 C ATOM 481 O GLN A 36 3.996 -1.168 0.793 1.00 0.00 O ATOM 482 CB GLN A 36 2.318 -2.675 3.054 1.00 0.00 C ATOM 483 CG GLN A 36 2.035 -1.683 4.193 1.00 0.00 C ATOM 484 CD GLN A 36 2.249 -2.295 5.579 1.00 0.00 C ATOM 485 OE1 GLN A 36 3.056 -3.207 5.749 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.525 -1.792 6.582 1.00 0.00 N ATOM 0 H GLN A 36 2.947 -3.504 0.500 1.00 0.00 H new ATOM 0 HA GLN A 36 0.954 -1.668 1.677 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.749 -3.589 3.221 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.373 -2.949 3.067 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.683 -0.814 4.081 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.008 -1.328 4.112 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.865 -1.035 6.405 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.632 -2.165 7.525 1.00 0.00 H new ATOM 495 N CYS A 37 2.522 0.292 1.686 1.00 0.00 N ATOM 496 CA CYS A 37 3.323 1.510 1.581 1.00 0.00 C ATOM 497 C CYS A 37 4.466 1.495 2.600 1.00 0.00 C ATOM 498 O CYS A 37 4.207 1.443 3.799 1.00 0.00 O ATOM 499 CB CYS A 37 2.425 2.738 1.805 1.00 0.00 C ATOM 500 SG CYS A 37 1.257 3.067 0.463 1.00 0.00 S ATOM 0 H CYS A 37 1.597 0.468 2.078 1.00 0.00 H new ATOM 0 HA CYS A 37 3.759 1.560 0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.866 2.600 2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.058 3.615 1.942 1.00 0.00 H new ATOM 505 N LEU A 38 5.717 1.541 2.117 1.00 0.00 N ATOM 506 CA LEU A 38 6.943 1.398 2.903 1.00 0.00 C ATOM 507 C LEU A 38 8.058 2.263 2.298 1.00 0.00 C ATOM 508 O LEU A 38 8.164 2.292 1.052 1.00 0.00 O ATOM 509 CB LEU A 38 7.381 -0.081 2.964 1.00 0.00 C ATOM 510 CG LEU A 38 6.371 -1.040 3.626 1.00 0.00 C ATOM 511 CD1 LEU A 38 6.869 -2.489 3.503 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.142 -0.712 5.113 1.00 0.00 C ATOM 513 OXT LEU A 38 8.804 2.873 3.096 1.00 0.00 O ATOM 0 H LEU A 38 5.905 1.685 1.125 1.00 0.00 H new ATOM 0 HA LEU A 38 6.747 1.737 3.920 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.575 -0.428 1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.324 -0.142 3.507 1.00 0.00 H new ATOM 0 HG LEU A 38 5.422 -0.917 3.104 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.151 -3.162 3.973 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.975 -2.749 2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.835 -2.585 3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.423 -1.415 5.534 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.086 -0.791 5.653 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.755 0.303 5.206 1.00 0.00 H new TER 525 LEU A 38