USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 321 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 36 SER OG : rot 180:sc= -0.0362 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.0424 X(o=-0.079,f=-0.00022) USER MOD Set 2.1: A 3 HIS : no HE2:sc= 1.76 K(o=2.4,f=-3.8!) USER MOD Set 2.2: A 32 TYR OH : rot 94:sc= 0.669 USER MOD Single : A 2 LYS NZ :NH3+ 163:sc= -0.0762 (180deg=-0.43) USER MOD Single : A 6 LYS NZ :NH3+ 172:sc=-0.00169 (180deg=-0.0753) USER MOD Single : A 7 HIS : no HE2:sc= -0.502 K(o=-0.5,f=-1.9) USER MOD Single : A 8 SER OG : rot 81:sc= 0.675 USER MOD Single : A 9 LYS NZ :NH3+ -162:sc= -0.0538 (180deg=-0.387) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.111 K(o=-0.11,f=-2.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.0316 K(o=-0.032,f=-0.73) USER MOD Single : A 22 HIS : no HE2:sc= 1.05 K(o=1,f=-4.2!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= -0.0575 (180deg=-0.514) USER MOD Single : A 31 LYS NZ :NH3+ 173:sc=-0.00931 (180deg=-0.0888) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.374 USER MOD Single : A 45 HIS : no HD1:sc= -0.115 X(o=-0.12,f=0.016) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -11.919 -8.925 5.252 1.00 0.00 N ATOM 12 CA LYS A 2 -11.277 -9.491 4.102 1.00 0.00 C ATOM 13 C LYS A 2 -10.426 -8.458 3.431 1.00 0.00 C ATOM 14 O LYS A 2 -10.890 -7.361 3.099 1.00 0.00 O ATOM 15 CB LYS A 2 -12.268 -10.109 3.122 1.00 0.00 C ATOM 16 CG LYS A 2 -13.067 -11.255 3.720 1.00 0.00 C ATOM 17 CD LYS A 2 -13.875 -12.008 2.673 1.00 0.00 C ATOM 18 CE LYS A 2 -12.975 -12.779 1.710 1.00 0.00 C ATOM 19 NZ LYS A 2 -12.114 -13.752 2.421 1.00 0.00 N ATOM 0 HA LYS A 2 -10.642 -10.306 4.448 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.956 -9.337 2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.727 -10.470 2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.388 -11.947 4.217 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.740 -10.865 4.483 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.556 -12.701 3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.489 -11.304 2.112 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.590 -13.304 0.979 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.351 -12.078 1.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.738 -14.444 1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.325 -13.250 2.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.673 -14.246 3.145 1.00 0.00 H new ATOM 33 N HIS A 3 -9.186 -8.788 3.265 1.00 0.00 N ATOM 34 CA HIS A 3 -8.235 -7.910 2.663 1.00 0.00 C ATOM 35 C HIS A 3 -7.247 -8.718 1.866 1.00 0.00 C ATOM 36 O HIS A 3 -6.778 -9.766 2.312 1.00 0.00 O ATOM 37 CB HIS A 3 -7.514 -7.024 3.717 1.00 0.00 C ATOM 38 CG HIS A 3 -6.724 -7.767 4.776 1.00 0.00 C ATOM 39 ND1 HIS A 3 -5.361 -7.663 4.930 1.00 0.00 N ATOM 40 CD2 HIS A 3 -7.142 -8.604 5.757 1.00 0.00 C ATOM 41 CE1 HIS A 3 -4.997 -8.417 5.963 1.00 0.00 C ATOM 42 NE2 HIS A 3 -6.041 -9.015 6.505 1.00 0.00 N ATOM 0 H HIS A 3 -8.799 -9.688 3.548 1.00 0.00 H new ATOM 0 HA HIS A 3 -8.766 -7.230 1.997 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -6.838 -6.348 3.194 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -8.260 -6.405 4.215 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -4.736 -7.103 4.350 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -8.165 -8.904 5.931 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.981 -8.526 6.312 1.00 0.00 H new ATOM 50 N CYS A 4 -6.979 -8.266 0.701 1.00 0.00 N ATOM 51 CA CYS A 4 -6.051 -8.897 -0.171 1.00 0.00 C ATOM 52 C CYS A 4 -4.901 -7.962 -0.419 1.00 0.00 C ATOM 53 O CYS A 4 -5.103 -6.762 -0.592 1.00 0.00 O ATOM 54 CB CYS A 4 -6.737 -9.310 -1.468 1.00 0.00 C ATOM 55 SG CYS A 4 -7.787 -10.806 -1.343 1.00 0.00 S ATOM 0 H CYS A 4 -7.407 -7.426 0.312 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.665 -9.806 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.352 -8.480 -1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.974 -9.482 -2.227 1.00 0.00 H new ATOM 60 N GLY A 5 -3.709 -8.491 -0.405 1.00 0.00 N ATOM 61 CA GLY A 5 -2.546 -7.669 -0.524 1.00 0.00 C ATOM 62 C GLY A 5 -2.027 -7.613 -1.923 1.00 0.00 C ATOM 63 O GLY A 5 -1.960 -8.634 -2.610 1.00 0.00 O ATOM 0 H GLY A 5 -3.521 -9.489 -0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.782 -6.660 -0.187 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.766 -8.051 0.135 1.00 0.00 H new ATOM 67 N LYS A 6 -1.721 -6.429 -2.362 1.00 0.00 N ATOM 68 CA LYS A 6 -1.115 -6.195 -3.641 1.00 0.00 C ATOM 69 C LYS A 6 0.239 -5.585 -3.390 1.00 0.00 C ATOM 70 O LYS A 6 0.374 -4.677 -2.554 1.00 0.00 O ATOM 71 CB LYS A 6 -1.957 -5.221 -4.466 1.00 0.00 C ATOM 72 CG LYS A 6 -1.387 -4.914 -5.848 1.00 0.00 C ATOM 73 CD LYS A 6 -2.157 -3.803 -6.535 1.00 0.00 C ATOM 74 CE LYS A 6 -1.575 -3.480 -7.900 1.00 0.00 C ATOM 75 NZ LYS A 6 -1.713 -4.594 -8.861 1.00 0.00 N ATOM 0 H LYS A 6 -1.890 -5.577 -1.828 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.036 -7.131 -4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.959 -5.634 -4.582 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.059 -4.288 -3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.339 -4.628 -5.755 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.418 -5.813 -6.463 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.201 -4.097 -6.644 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.141 -2.909 -5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.071 -2.597 -8.302 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.520 -3.230 -7.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.424 -4.274 -9.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.108 -5.386 -8.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.704 -4.907 -8.889 1.00 0.00 H new ATOM 89 N HIS A 7 1.216 -6.058 -4.074 1.00 0.00 N ATOM 90 CA HIS A 7 2.541 -5.551 -3.920 1.00 0.00 C ATOM 91 C HIS A 7 2.743 -4.401 -4.895 1.00 0.00 C ATOM 92 O HIS A 7 2.306 -4.470 -6.047 1.00 0.00 O ATOM 93 CB HIS A 7 3.578 -6.669 -4.128 1.00 0.00 C ATOM 94 CG HIS A 7 5.003 -6.225 -3.959 1.00 0.00 C ATOM 95 ND1 HIS A 7 5.969 -6.396 -4.912 1.00 0.00 N ATOM 96 CD2 HIS A 7 5.609 -5.603 -2.920 1.00 0.00 C ATOM 97 CE1 HIS A 7 7.107 -5.883 -4.450 1.00 0.00 C ATOM 98 NE2 HIS A 7 6.943 -5.386 -3.238 1.00 0.00 N ATOM 0 H HIS A 7 1.125 -6.809 -4.759 1.00 0.00 H new ATOM 0 HA HIS A 7 2.681 -5.177 -2.906 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.374 -7.475 -3.423 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.454 -7.083 -5.129 1.00 0.00 H new ATOM 0 HD1 HIS A 7 5.840 -6.840 -5.821 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.132 -5.321 -1.993 1.00 0.00 H new ATOM 0 HE1 HIS A 7 8.040 -5.874 -4.994 1.00 0.00 H new ATOM 106 N SER A 8 3.352 -3.347 -4.417 1.00 0.00 N ATOM 107 CA SER A 8 3.604 -2.179 -5.220 1.00 0.00 C ATOM 108 C SER A 8 4.684 -2.469 -6.258 1.00 0.00 C ATOM 109 O SER A 8 5.563 -3.322 -6.034 1.00 0.00 O ATOM 110 CB SER A 8 4.033 -1.035 -4.316 1.00 0.00 C ATOM 111 OG SER A 8 3.056 -0.817 -3.300 1.00 0.00 O ATOM 0 H SER A 8 3.688 -3.274 -3.457 1.00 0.00 H new ATOM 0 HA SER A 8 2.692 -1.901 -5.748 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.997 -1.263 -3.861 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.165 -0.127 -4.904 1.00 0.00 H new ATOM 0 HG SER A 8 3.183 -1.468 -2.579 1.00 0.00 H new ATOM 117 N LYS A 9 4.600 -1.793 -7.390 1.00 0.00 N ATOM 118 CA LYS A 9 5.570 -1.944 -8.451 1.00 0.00 C ATOM 119 C LYS A 9 6.907 -1.438 -7.924 1.00 0.00 C ATOM 120 O LYS A 9 7.933 -2.130 -8.021 1.00 0.00 O ATOM 121 CB LYS A 9 5.114 -1.132 -9.693 1.00 0.00 C ATOM 122 CG LYS A 9 5.755 -1.529 -11.033 1.00 0.00 C ATOM 123 CD LYS A 9 7.253 -1.271 -11.096 1.00 0.00 C ATOM 124 CE LYS A 9 7.841 -1.764 -12.402 1.00 0.00 C ATOM 125 NZ LYS A 9 7.667 -3.226 -12.572 1.00 0.00 N ATOM 0 H LYS A 9 3.857 -1.125 -7.596 1.00 0.00 H new ATOM 0 HA LYS A 9 5.665 -2.986 -8.755 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.032 -1.229 -9.788 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.325 -0.078 -9.510 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.570 -2.588 -11.214 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.266 -0.978 -11.837 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.445 -0.204 -10.988 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.746 -1.770 -10.261 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.366 -1.243 -13.233 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.902 -1.519 -12.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.326 -3.572 -13.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.862 -3.706 -11.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.690 -3.427 -12.867 1.00 0.00 H new ATOM 139 N SER A 10 6.855 -0.251 -7.332 1.00 0.00 N ATOM 140 CA SER A 10 7.990 0.418 -6.743 1.00 0.00 C ATOM 141 C SER A 10 9.063 0.752 -7.789 1.00 0.00 C ATOM 142 O SER A 10 10.002 -0.034 -8.043 1.00 0.00 O ATOM 143 CB SER A 10 8.555 -0.382 -5.563 1.00 0.00 C ATOM 144 OG SER A 10 7.540 -0.656 -4.596 1.00 0.00 O ATOM 0 H SER A 10 5.990 0.283 -7.250 1.00 0.00 H new ATOM 0 HA SER A 10 7.641 1.371 -6.346 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.980 -1.318 -5.924 1.00 0.00 H new ATOM 0 HB3 SER A 10 9.366 0.177 -5.096 1.00 0.00 H new ATOM 0 HG SER A 10 7.924 -1.168 -3.854 1.00 0.00 H new ATOM 150 N TRP A 11 8.885 1.888 -8.431 1.00 0.00 N ATOM 151 CA TRP A 11 9.821 2.375 -9.424 1.00 0.00 C ATOM 152 C TRP A 11 11.029 2.947 -8.720 1.00 0.00 C ATOM 153 O TRP A 11 12.182 2.662 -9.088 1.00 0.00 O ATOM 154 CB TRP A 11 9.165 3.425 -10.330 1.00 0.00 C ATOM 155 CG TRP A 11 8.086 2.866 -11.204 1.00 0.00 C ATOM 156 CD1 TRP A 11 8.257 2.281 -12.415 1.00 0.00 C ATOM 157 CD2 TRP A 11 6.671 2.840 -10.945 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.050 1.882 -12.927 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.060 2.215 -12.047 1.00 0.00 C ATOM 160 CE3 TRP A 11 5.868 3.280 -9.890 1.00 0.00 C ATOM 161 CZ2 TRP A 11 4.686 2.019 -12.124 1.00 0.00 C ATOM 162 CZ3 TRP A 11 4.502 3.085 -9.968 1.00 0.00 C ATOM 163 CH2 TRP A 11 3.925 2.460 -11.077 1.00 0.00 C ATOM 0 H TRP A 11 8.085 2.502 -8.279 1.00 0.00 H new ATOM 0 HA TRP A 11 10.133 1.548 -10.062 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.746 4.218 -9.710 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.930 3.882 -10.957 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.209 2.148 -12.907 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.913 1.412 -13.822 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.306 3.763 -9.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.236 1.536 -12.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.870 3.421 -9.159 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.854 2.322 -11.108 1.00 0.00 H new ATOM 174 N ASN A 12 10.757 3.744 -7.713 1.00 0.00 N ATOM 175 CA ASN A 12 11.759 4.295 -6.824 1.00 0.00 C ATOM 176 C ASN A 12 11.058 5.005 -5.700 1.00 0.00 C ATOM 177 O ASN A 12 10.664 6.167 -5.824 1.00 0.00 O ATOM 178 CB ASN A 12 12.749 5.252 -7.511 1.00 0.00 C ATOM 179 CG ASN A 12 13.887 5.650 -6.577 1.00 0.00 C ATOM 180 OD1 ASN A 12 14.284 4.879 -5.702 1.00 0.00 O ATOM 181 ND2 ASN A 12 14.411 6.830 -6.746 1.00 0.00 N ATOM 0 H ASN A 12 9.808 4.036 -7.481 1.00 0.00 H new ATOM 0 HA ASN A 12 12.360 3.462 -6.459 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.159 4.775 -8.401 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.221 6.146 -7.843 1.00 0.00 H new ATOM 0 HD21 ASN A 12 15.174 7.140 -6.144 1.00 0.00 H new ATOM 0 HD22 ASN A 12 14.059 7.444 -7.480 1.00 0.00 H new ATOM 188 N GLY A 13 10.828 4.289 -4.653 1.00 0.00 N ATOM 189 CA GLY A 13 10.163 4.826 -3.515 1.00 0.00 C ATOM 190 C GLY A 13 10.643 4.137 -2.285 1.00 0.00 C ATOM 191 O GLY A 13 11.170 3.014 -2.367 1.00 0.00 O ATOM 0 H GLY A 13 11.097 3.309 -4.562 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.353 5.897 -3.442 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.085 4.700 -3.618 1.00 0.00 H new ATOM 195 N LYS A 14 10.509 4.779 -1.164 1.00 0.00 N ATOM 196 CA LYS A 14 10.938 4.206 0.075 1.00 0.00 C ATOM 197 C LYS A 14 9.696 3.757 0.823 1.00 0.00 C ATOM 198 O LYS A 14 8.684 4.470 0.844 1.00 0.00 O ATOM 199 CB LYS A 14 11.733 5.236 0.881 1.00 0.00 C ATOM 200 CG LYS A 14 12.583 4.657 2.007 1.00 0.00 C ATOM 201 CD LYS A 14 13.630 3.700 1.456 1.00 0.00 C ATOM 202 CE LYS A 14 14.603 3.245 2.521 1.00 0.00 C ATOM 203 NZ LYS A 14 15.582 2.282 1.981 1.00 0.00 N ATOM 0 H LYS A 14 10.101 5.710 -1.083 1.00 0.00 H new ATOM 0 HA LYS A 14 11.595 3.353 -0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 14 12.384 5.784 0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.036 5.958 1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.072 5.465 2.551 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.944 4.134 2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.134 2.831 1.024 1.00 0.00 H new ATOM 0 HD3 LYS A 14 14.178 4.188 0.650 1.00 0.00 H new ATOM 0 HE2 LYS A 14 15.128 4.109 2.929 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.055 2.786 3.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.234 1.990 2.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.082 1.448 1.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.121 2.729 1.212 1.00 0.00 H new ATOM 217 N CYS A 15 9.754 2.598 1.413 1.00 0.00 N ATOM 218 CA CYS A 15 8.590 2.038 2.040 1.00 0.00 C ATOM 219 C CYS A 15 8.375 2.581 3.440 1.00 0.00 C ATOM 220 O CYS A 15 9.216 2.411 4.336 1.00 0.00 O ATOM 221 CB CYS A 15 8.668 0.520 2.070 1.00 0.00 C ATOM 222 SG CYS A 15 7.148 -0.286 2.665 1.00 0.00 S ATOM 0 H CYS A 15 10.594 2.022 1.474 1.00 0.00 H new ATOM 0 HA CYS A 15 7.732 2.336 1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.891 0.158 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.500 0.221 2.708 1.00 0.00 H new ATOM 227 N PHE A 16 7.264 3.248 3.614 1.00 0.00 N ATOM 228 CA PHE A 16 6.843 3.758 4.892 1.00 0.00 C ATOM 229 C PHE A 16 5.369 3.465 5.022 1.00 0.00 C ATOM 230 O PHE A 16 4.651 3.510 4.016 1.00 0.00 O ATOM 231 CB PHE A 16 7.055 5.276 4.999 1.00 0.00 C ATOM 232 CG PHE A 16 8.474 5.760 4.879 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.385 5.529 5.891 1.00 0.00 C ATOM 234 CD2 PHE A 16 8.883 6.474 3.766 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.678 5.996 5.797 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.176 6.942 3.665 1.00 0.00 C ATOM 237 CZ PHE A 16 11.076 6.702 4.682 1.00 0.00 C ATOM 0 H PHE A 16 6.614 3.456 2.856 1.00 0.00 H new ATOM 0 HA PHE A 16 7.431 3.286 5.679 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.462 5.760 4.223 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.659 5.610 5.958 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.080 4.976 6.767 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.182 6.667 2.968 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.379 5.809 6.597 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.484 7.496 2.790 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.090 7.066 4.605 1.00 0.00 H new ATOM 247 N HIS A 17 4.911 3.169 6.222 1.00 0.00 N ATOM 248 CA HIS A 17 3.500 2.871 6.466 1.00 0.00 C ATOM 249 C HIS A 17 2.598 4.016 6.064 1.00 0.00 C ATOM 250 O HIS A 17 1.621 3.811 5.344 1.00 0.00 O ATOM 251 CB HIS A 17 3.238 2.452 7.918 1.00 0.00 C ATOM 252 CG HIS A 17 3.513 1.002 8.191 1.00 0.00 C ATOM 253 ND1 HIS A 17 4.703 0.505 8.664 1.00 0.00 N ATOM 254 CD2 HIS A 17 2.705 -0.066 8.035 1.00 0.00 C ATOM 255 CE1 HIS A 17 4.591 -0.821 8.773 1.00 0.00 C ATOM 256 NE2 HIS A 17 3.388 -1.222 8.397 1.00 0.00 N ATOM 0 H HIS A 17 5.497 3.126 7.056 1.00 0.00 H new ATOM 0 HA HIS A 17 3.256 2.020 5.830 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.856 3.060 8.579 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.199 2.668 8.166 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.685 -0.029 7.683 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.376 -1.477 9.121 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.035 -2.179 8.377 1.00 0.00 H new ATOM 264 N LYS A 18 2.945 5.224 6.481 1.00 0.00 N ATOM 265 CA LYS A 18 2.151 6.397 6.133 1.00 0.00 C ATOM 266 C LYS A 18 2.191 6.651 4.642 1.00 0.00 C ATOM 267 O LYS A 18 1.186 7.029 4.050 1.00 0.00 O ATOM 268 CB LYS A 18 2.595 7.641 6.909 1.00 0.00 C ATOM 269 CG LYS A 18 2.390 7.542 8.413 1.00 0.00 C ATOM 270 CD LYS A 18 0.926 7.350 8.753 1.00 0.00 C ATOM 271 CE LYS A 18 0.707 7.243 10.247 1.00 0.00 C ATOM 272 NZ LYS A 18 -0.712 7.016 10.566 1.00 0.00 N ATOM 0 H LYS A 18 3.764 5.419 7.056 1.00 0.00 H new ATOM 0 HA LYS A 18 1.121 6.187 6.421 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.651 7.823 6.708 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.046 8.505 6.534 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.971 6.708 8.808 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.763 8.446 8.894 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.348 8.187 8.360 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.554 6.449 8.265 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.307 6.425 10.647 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.049 8.157 10.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.829 6.947 11.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.280 7.809 10.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.031 6.131 10.122 1.00 0.00 H new ATOM 286 N LYS A 19 3.337 6.386 4.038 1.00 0.00 N ATOM 287 CA LYS A 19 3.510 6.557 2.610 1.00 0.00 C ATOM 288 C LYS A 19 2.594 5.604 1.857 1.00 0.00 C ATOM 289 O LYS A 19 1.802 6.029 1.032 1.00 0.00 O ATOM 290 CB LYS A 19 4.982 6.338 2.208 1.00 0.00 C ATOM 291 CG LYS A 19 5.277 6.497 0.711 1.00 0.00 C ATOM 292 CD LYS A 19 4.856 7.869 0.183 1.00 0.00 C ATOM 293 CE LYS A 19 5.582 9.005 0.888 1.00 0.00 C ATOM 294 NZ LYS A 19 5.093 10.312 0.436 1.00 0.00 N ATOM 0 H LYS A 19 4.168 6.048 4.523 1.00 0.00 H new ATOM 0 HA LYS A 19 3.241 7.579 2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.603 7.042 2.762 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.282 5.337 2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.343 6.353 0.535 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.754 5.719 0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.056 7.921 -0.887 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.781 7.992 0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.443 8.915 1.965 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.653 8.929 0.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.607 11.066 0.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.248 10.406 -0.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.076 10.392 0.641 1.00 0.00 H new ATOM 308 N CYS A 20 2.674 4.334 2.193 1.00 0.00 N ATOM 309 CA CYS A 20 1.860 3.315 1.555 1.00 0.00 C ATOM 310 C CYS A 20 0.376 3.551 1.782 1.00 0.00 C ATOM 311 O CYS A 20 -0.435 3.393 0.862 1.00 0.00 O ATOM 312 CB CYS A 20 2.257 1.925 2.040 1.00 0.00 C ATOM 313 SG CYS A 20 3.935 1.431 1.562 1.00 0.00 S ATOM 0 H CYS A 20 3.302 3.977 2.913 1.00 0.00 H new ATOM 0 HA CYS A 20 2.044 3.379 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.175 1.893 3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.548 1.197 1.645 1.00 0.00 H new ATOM 318 N ASN A 21 0.016 3.957 2.987 1.00 0.00 N ATOM 319 CA ASN A 21 -1.377 4.177 3.310 1.00 0.00 C ATOM 320 C ASN A 21 -1.924 5.390 2.575 1.00 0.00 C ATOM 321 O ASN A 21 -2.920 5.285 1.862 1.00 0.00 O ATOM 322 CB ASN A 21 -1.594 4.321 4.817 1.00 0.00 C ATOM 323 CG ASN A 21 -3.069 4.337 5.177 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.670 3.284 5.404 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.658 5.497 5.240 1.00 0.00 N ATOM 0 H ASN A 21 0.666 4.139 3.751 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.926 3.296 2.978 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.103 3.497 5.335 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.125 5.241 5.165 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.647 5.554 5.483 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.130 6.348 5.046 1.00 0.00 H new ATOM 332 N HIS A 22 -1.250 6.527 2.707 1.00 0.00 N ATOM 333 CA HIS A 22 -1.698 7.756 2.056 1.00 0.00 C ATOM 334 C HIS A 22 -1.637 7.664 0.546 1.00 0.00 C ATOM 335 O HIS A 22 -2.413 8.315 -0.149 1.00 0.00 O ATOM 336 CB HIS A 22 -0.963 8.997 2.562 1.00 0.00 C ATOM 337 CG HIS A 22 -1.375 9.438 3.937 1.00 0.00 C ATOM 338 ND1 HIS A 22 -2.445 10.276 4.180 1.00 0.00 N ATOM 339 CD2 HIS A 22 -0.831 9.167 5.147 1.00 0.00 C ATOM 340 CE1 HIS A 22 -2.515 10.497 5.497 1.00 0.00 C ATOM 341 NE2 HIS A 22 -1.553 9.840 6.137 1.00 0.00 N ATOM 0 H HIS A 22 -0.396 6.625 3.256 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.745 7.870 2.335 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.108 8.796 2.563 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.133 9.816 1.864 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -3.074 10.661 3.476 1.00 0.00 H new ATOM 0 HD2 HIS A 22 0.025 8.532 5.320 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.253 11.124 5.975 1.00 0.00 H new ATOM 349 N TRP A 23 -0.725 6.871 0.027 1.00 0.00 N ATOM 350 CA TRP A 23 -0.698 6.645 -1.391 1.00 0.00 C ATOM 351 C TRP A 23 -1.882 5.783 -1.773 1.00 0.00 C ATOM 352 O TRP A 23 -2.812 6.238 -2.398 1.00 0.00 O ATOM 353 CB TRP A 23 0.615 5.980 -1.849 1.00 0.00 C ATOM 354 CG TRP A 23 0.668 5.686 -3.332 1.00 0.00 C ATOM 355 CD1 TRP A 23 0.254 4.542 -3.959 1.00 0.00 C ATOM 356 CD2 TRP A 23 1.161 6.543 -4.367 1.00 0.00 C ATOM 357 NE1 TRP A 23 0.460 4.640 -5.309 1.00 0.00 N ATOM 358 CE2 TRP A 23 1.014 5.854 -5.587 1.00 0.00 C ATOM 359 CE3 TRP A 23 1.710 7.823 -4.383 1.00 0.00 C ATOM 360 CZ2 TRP A 23 1.396 6.402 -6.803 1.00 0.00 C ATOM 361 CZ3 TRP A 23 2.090 8.365 -5.594 1.00 0.00 C ATOM 362 CH2 TRP A 23 1.930 7.656 -6.788 1.00 0.00 C ATOM 0 H TRP A 23 -0.006 6.382 0.560 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.756 7.611 -1.892 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.450 6.629 -1.587 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.750 5.049 -1.299 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.174 3.685 -3.460 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.235 3.920 -5.996 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.836 8.380 -3.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.275 5.856 -7.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.519 9.356 -5.620 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.236 8.111 -7.718 1.00 0.00 H new ATOM 373 N CYS A 24 -1.890 4.577 -1.302 1.00 0.00 N ATOM 374 CA CYS A 24 -2.865 3.620 -1.731 1.00 0.00 C ATOM 375 C CYS A 24 -4.318 3.917 -1.349 1.00 0.00 C ATOM 376 O CYS A 24 -5.193 3.695 -2.160 1.00 0.00 O ATOM 377 CB CYS A 24 -2.422 2.193 -1.415 1.00 0.00 C ATOM 378 SG CYS A 24 -1.003 1.671 -2.443 1.00 0.00 S ATOM 0 H CYS A 24 -1.225 4.227 -0.612 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.897 3.723 -2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.151 2.123 -0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.257 1.511 -1.576 1.00 0.00 H new ATOM 383 N MET A 25 -4.582 4.523 -0.201 1.00 0.00 N ATOM 384 CA MET A 25 -5.974 4.685 0.225 1.00 0.00 C ATOM 385 C MET A 25 -6.559 5.908 -0.430 1.00 0.00 C ATOM 386 O MET A 25 -7.724 5.937 -0.814 1.00 0.00 O ATOM 387 CB MET A 25 -6.092 4.790 1.758 1.00 0.00 C ATOM 388 CG MET A 25 -7.530 4.899 2.261 1.00 0.00 C ATOM 389 SD MET A 25 -7.648 5.059 4.057 1.00 0.00 S ATOM 390 CE MET A 25 -9.434 5.122 4.257 1.00 0.00 C ATOM 0 H MET A 25 -3.882 4.901 0.437 1.00 0.00 H new ATOM 0 HA MET A 25 -6.531 3.801 -0.084 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.625 3.915 2.210 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.532 5.661 2.097 1.00 0.00 H new ATOM 0 HG2 MET A 25 -8.007 5.761 1.794 1.00 0.00 H new ATOM 0 HG3 MET A 25 -8.086 4.017 1.944 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.678 5.221 5.315 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.831 5.978 3.711 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.876 4.206 3.866 1.00 0.00 H new ATOM 400 N GLU A 26 -5.728 6.886 -0.615 1.00 0.00 N ATOM 401 CA GLU A 26 -6.157 8.122 -1.178 1.00 0.00 C ATOM 402 C GLU A 26 -6.078 8.126 -2.713 1.00 0.00 C ATOM 403 O GLU A 26 -6.866 8.794 -3.381 1.00 0.00 O ATOM 404 CB GLU A 26 -5.375 9.270 -0.572 1.00 0.00 C ATOM 405 CG GLU A 26 -5.652 9.501 0.914 1.00 0.00 C ATOM 406 CD GLU A 26 -5.129 10.832 1.404 1.00 0.00 C ATOM 407 OE1 GLU A 26 -5.776 11.861 1.126 1.00 0.00 O ATOM 408 OE2 GLU A 26 -4.079 10.890 2.091 1.00 0.00 O ATOM 0 H GLU A 26 -4.736 6.848 -0.380 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.211 8.253 -0.931 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.310 9.081 -0.707 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.608 10.183 -1.120 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.726 9.450 1.092 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.194 8.699 1.494 1.00 0.00 H new ATOM 415 N LYS A 27 -5.141 7.390 -3.259 1.00 0.00 N ATOM 416 CA LYS A 27 -4.965 7.310 -4.705 1.00 0.00 C ATOM 417 C LYS A 27 -5.614 6.058 -5.303 1.00 0.00 C ATOM 418 O LYS A 27 -6.406 6.148 -6.238 1.00 0.00 O ATOM 419 CB LYS A 27 -3.463 7.370 -5.055 1.00 0.00 C ATOM 420 CG LYS A 27 -3.103 6.960 -6.469 1.00 0.00 C ATOM 421 CD LYS A 27 -3.674 7.880 -7.525 1.00 0.00 C ATOM 422 CE LYS A 27 -3.390 7.326 -8.906 1.00 0.00 C ATOM 423 NZ LYS A 27 -1.968 6.961 -9.066 1.00 0.00 N ATOM 0 H LYS A 27 -4.478 6.829 -2.725 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.473 8.167 -5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.110 8.388 -4.890 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.921 6.728 -4.361 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.018 6.936 -6.567 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.462 5.946 -6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.749 7.988 -7.382 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.238 8.874 -7.427 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.013 6.449 -9.081 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.663 8.066 -9.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.690 7.077 -10.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.382 7.578 -8.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.830 5.970 -8.781 1.00 0.00 H new ATOM 437 N GLU A 28 -5.320 4.904 -4.748 1.00 0.00 N ATOM 438 CA GLU A 28 -5.768 3.659 -5.345 1.00 0.00 C ATOM 439 C GLU A 28 -7.113 3.264 -4.754 1.00 0.00 C ATOM 440 O GLU A 28 -7.753 2.307 -5.196 1.00 0.00 O ATOM 441 CB GLU A 28 -4.740 2.572 -5.058 1.00 0.00 C ATOM 442 CG GLU A 28 -3.313 2.881 -5.522 1.00 0.00 C ATOM 443 CD GLU A 28 -3.179 2.987 -7.020 1.00 0.00 C ATOM 444 OE1 GLU A 28 -3.534 2.027 -7.722 1.00 0.00 O ATOM 445 OE2 GLU A 28 -2.659 4.006 -7.525 1.00 0.00 O ATOM 0 H GLU A 28 -4.777 4.798 -3.891 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.876 3.785 -6.422 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.723 2.386 -3.984 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.068 1.649 -5.536 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.986 3.817 -5.069 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.644 2.100 -5.159 1.00 0.00 H new ATOM 452 N ASP A 29 -7.515 4.030 -3.738 1.00 0.00 N ATOM 453 CA ASP A 29 -8.735 3.815 -2.948 1.00 0.00 C ATOM 454 C ASP A 29 -8.692 2.429 -2.300 1.00 0.00 C ATOM 455 O ASP A 29 -9.704 1.755 -2.088 1.00 0.00 O ATOM 456 CB ASP A 29 -10.011 4.056 -3.777 1.00 0.00 C ATOM 457 CG ASP A 29 -11.273 4.016 -2.933 1.00 0.00 C ATOM 458 OD1 ASP A 29 -12.102 3.090 -3.114 1.00 0.00 O ATOM 459 OD2 ASP A 29 -11.460 4.893 -2.058 1.00 0.00 O ATOM 0 H ASP A 29 -6.985 4.845 -3.430 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.772 4.554 -2.148 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.940 5.024 -4.272 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.078 3.301 -4.561 1.00 0.00 H new ATOM 464 N ALA A 30 -7.486 2.029 -1.958 1.00 0.00 N ATOM 465 CA ALA A 30 -7.247 0.788 -1.276 1.00 0.00 C ATOM 466 C ALA A 30 -7.778 0.902 0.127 1.00 0.00 C ATOM 467 O ALA A 30 -8.032 2.013 0.609 1.00 0.00 O ATOM 468 CB ALA A 30 -5.756 0.479 -1.237 1.00 0.00 C ATOM 0 H ALA A 30 -6.640 2.566 -2.150 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.751 -0.020 -1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.594 -0.465 -0.717 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.374 0.403 -2.255 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.232 1.278 -0.712 1.00 0.00 H new ATOM 474 N LYS A 31 -7.944 -0.211 0.777 1.00 0.00 N ATOM 475 CA LYS A 31 -8.422 -0.215 2.146 1.00 0.00 C ATOM 476 C LYS A 31 -7.407 0.461 3.025 1.00 0.00 C ATOM 477 O LYS A 31 -7.745 1.305 3.848 1.00 0.00 O ATOM 478 CB LYS A 31 -8.660 -1.631 2.655 1.00 0.00 C ATOM 479 CG LYS A 31 -9.731 -2.401 1.915 1.00 0.00 C ATOM 480 CD LYS A 31 -9.958 -3.779 2.527 1.00 0.00 C ATOM 481 CE LYS A 31 -10.373 -3.701 3.984 1.00 0.00 C ATOM 482 NZ LYS A 31 -11.592 -2.883 4.194 1.00 0.00 N ATOM 0 H LYS A 31 -7.758 -1.136 0.389 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.372 0.319 2.174 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.724 -2.186 2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.931 -1.582 3.710 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.663 -1.837 1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.444 -2.510 0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.727 -4.304 1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.044 -4.366 2.443 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.548 -4.709 4.361 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.554 -3.280 4.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.896 -2.961 5.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.385 -1.888 3.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.351 -3.225 3.571 1.00 0.00 H new ATOM 496 N TYR A 32 -6.160 0.082 2.822 1.00 0.00 N ATOM 497 CA TYR A 32 -5.041 0.626 3.539 1.00 0.00 C ATOM 498 C TYR A 32 -3.752 0.129 2.916 1.00 0.00 C ATOM 499 O TYR A 32 -3.772 -0.773 2.074 1.00 0.00 O ATOM 500 CB TYR A 32 -5.101 0.288 5.052 1.00 0.00 C ATOM 501 CG TYR A 32 -5.195 -1.186 5.425 1.00 0.00 C ATOM 502 CD1 TYR A 32 -6.429 -1.829 5.528 1.00 0.00 C ATOM 503 CD2 TYR A 32 -4.055 -1.918 5.716 1.00 0.00 C ATOM 504 CE1 TYR A 32 -6.511 -3.147 5.907 1.00 0.00 C ATOM 505 CE2 TYR A 32 -4.134 -3.239 6.087 1.00 0.00 C ATOM 506 CZ TYR A 32 -5.364 -3.846 6.184 1.00 0.00 C ATOM 507 OH TYR A 32 -5.445 -5.153 6.563 1.00 0.00 O ATOM 0 H TYR A 32 -5.899 -0.628 2.138 1.00 0.00 H new ATOM 0 HA TYR A 32 -5.079 1.713 3.463 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.212 0.702 5.528 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.961 0.802 5.481 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.334 -1.282 5.306 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.088 -1.442 5.650 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.474 -3.630 5.986 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.235 -3.797 6.301 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.352 -5.728 5.775 1.00 0.00 H new ATOM 517 N GLY A 33 -2.655 0.722 3.296 1.00 0.00 N ATOM 518 CA GLY A 33 -1.370 0.308 2.808 1.00 0.00 C ATOM 519 C GLY A 33 -0.423 0.142 3.955 1.00 0.00 C ATOM 520 O GLY A 33 -0.474 0.909 4.907 1.00 0.00 O ATOM 0 H GLY A 33 -2.626 1.504 3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.463 -0.631 2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.981 1.047 2.107 1.00 0.00 H new ATOM 524 N SER A 34 0.411 -0.847 3.900 1.00 0.00 N ATOM 525 CA SER A 34 1.330 -1.117 4.972 1.00 0.00 C ATOM 526 C SER A 34 2.679 -1.565 4.417 1.00 0.00 C ATOM 527 O SER A 34 2.808 -1.844 3.217 1.00 0.00 O ATOM 528 CB SER A 34 0.729 -2.162 5.922 1.00 0.00 C ATOM 529 OG SER A 34 -0.507 -1.691 6.469 1.00 0.00 O ATOM 0 H SER A 34 0.478 -1.493 3.113 1.00 0.00 H new ATOM 0 HA SER A 34 1.500 -0.203 5.542 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.563 -3.097 5.386 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.431 -2.376 6.727 1.00 0.00 H new ATOM 0 HG SER A 34 -0.878 -2.369 7.071 1.00 0.00 H new ATOM 535 N CYS A 35 3.671 -1.624 5.263 1.00 0.00 N ATOM 536 CA CYS A 35 4.985 -1.988 4.833 1.00 0.00 C ATOM 537 C CYS A 35 5.290 -3.375 5.368 1.00 0.00 C ATOM 538 O CYS A 35 5.034 -3.656 6.541 1.00 0.00 O ATOM 539 CB CYS A 35 6.006 -0.962 5.348 1.00 0.00 C ATOM 540 SG CYS A 35 7.613 -1.013 4.499 1.00 0.00 S ATOM 0 H CYS A 35 3.589 -1.423 6.260 1.00 0.00 H new ATOM 0 HA CYS A 35 5.044 -1.997 3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.584 0.037 5.242 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.166 -1.129 6.413 1.00 0.00 H new ATOM 545 N SER A 36 5.777 -4.239 4.519 1.00 0.00 N ATOM 546 CA SER A 36 6.094 -5.587 4.896 1.00 0.00 C ATOM 547 C SER A 36 7.476 -5.938 4.367 1.00 0.00 C ATOM 548 O SER A 36 7.678 -6.007 3.147 1.00 0.00 O ATOM 549 CB SER A 36 5.027 -6.552 4.340 1.00 0.00 C ATOM 550 OG SER A 36 5.292 -7.900 4.699 1.00 0.00 O ATOM 0 H SER A 36 5.966 -4.024 3.540 1.00 0.00 H new ATOM 0 HA SER A 36 6.098 -5.680 5.982 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.045 -6.263 4.715 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.991 -6.466 3.254 1.00 0.00 H new ATOM 0 HG SER A 36 4.594 -8.480 4.330 1.00 0.00 H new ATOM 556 N HIS A 37 8.438 -6.088 5.288 1.00 0.00 N ATOM 557 CA HIS A 37 9.847 -6.440 4.964 1.00 0.00 C ATOM 558 C HIS A 37 10.544 -5.305 4.223 1.00 0.00 C ATOM 559 O HIS A 37 11.581 -5.505 3.599 1.00 0.00 O ATOM 560 CB HIS A 37 9.957 -7.743 4.121 1.00 0.00 C ATOM 561 CG HIS A 37 9.523 -9.003 4.810 1.00 0.00 C ATOM 562 ND1 HIS A 37 10.398 -9.956 5.280 1.00 0.00 N ATOM 563 CD2 HIS A 37 8.281 -9.480 5.069 1.00 0.00 C ATOM 564 CE1 HIS A 37 9.690 -10.961 5.795 1.00 0.00 C ATOM 565 NE2 HIS A 37 8.391 -10.723 5.697 1.00 0.00 N ATOM 0 H HIS A 37 8.270 -5.970 6.287 1.00 0.00 H new ATOM 0 HA HIS A 37 10.341 -6.610 5.920 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.360 -7.621 3.218 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.993 -7.862 3.804 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.355 -8.979 4.828 1.00 0.00 H new ATOM 0 HE1 HIS A 37 10.118 -11.850 6.233 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.629 -11.323 6.014 1.00 0.00 H new ATOM 573 N GLY A 38 10.001 -4.115 4.323 1.00 0.00 N ATOM 574 CA GLY A 38 10.562 -3.000 3.602 1.00 0.00 C ATOM 575 C GLY A 38 9.958 -2.864 2.219 1.00 0.00 C ATOM 576 O GLY A 38 10.395 -2.030 1.416 1.00 0.00 O ATOM 0 H GLY A 38 9.181 -3.896 4.889 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.394 -2.082 4.164 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.641 -3.128 3.517 1.00 0.00 H new ATOM 580 N ASP A 39 8.976 -3.694 1.930 1.00 0.00 N ATOM 581 CA ASP A 39 8.261 -3.640 0.671 1.00 0.00 C ATOM 582 C ASP A 39 6.863 -3.146 0.901 1.00 0.00 C ATOM 583 O ASP A 39 6.218 -3.505 1.898 1.00 0.00 O ATOM 584 CB ASP A 39 8.244 -4.987 -0.056 1.00 0.00 C ATOM 585 CG ASP A 39 9.589 -5.352 -0.645 1.00 0.00 C ATOM 586 OD1 ASP A 39 10.039 -4.649 -1.576 1.00 0.00 O ATOM 587 OD2 ASP A 39 10.214 -6.350 -0.215 1.00 0.00 O ATOM 0 H ASP A 39 8.651 -4.426 2.562 1.00 0.00 H new ATOM 0 HA ASP A 39 8.793 -2.944 0.023 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.934 -5.766 0.640 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.500 -4.956 -0.852 1.00 0.00 H new ATOM 592 N CYS A 40 6.390 -2.340 -0.004 1.00 0.00 N ATOM 593 CA CYS A 40 5.113 -1.679 0.152 1.00 0.00 C ATOM 594 C CYS A 40 3.965 -2.557 -0.343 1.00 0.00 C ATOM 595 O CYS A 40 3.911 -2.939 -1.530 1.00 0.00 O ATOM 596 CB CYS A 40 5.135 -0.333 -0.580 1.00 0.00 C ATOM 597 SG CYS A 40 3.667 0.699 -0.309 1.00 0.00 S ATOM 0 H CYS A 40 6.874 -2.118 -0.874 1.00 0.00 H new ATOM 0 HA CYS A 40 4.943 -1.500 1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 40 6.017 0.223 -0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 40 5.241 -0.517 -1.649 1.00 0.00 H new ATOM 602 N TYR A 41 3.059 -2.878 0.559 1.00 0.00 N ATOM 603 CA TYR A 41 1.906 -3.704 0.262 1.00 0.00 C ATOM 604 C TYR A 41 0.627 -2.942 0.513 1.00 0.00 C ATOM 605 O TYR A 41 0.398 -2.423 1.611 1.00 0.00 O ATOM 606 CB TYR A 41 1.918 -5.000 1.085 1.00 0.00 C ATOM 607 CG TYR A 41 2.884 -6.055 0.581 1.00 0.00 C ATOM 608 CD1 TYR A 41 2.411 -7.159 -0.113 1.00 0.00 C ATOM 609 CD2 TYR A 41 4.255 -5.956 0.790 1.00 0.00 C ATOM 610 CE1 TYR A 41 3.265 -8.128 -0.582 1.00 0.00 C ATOM 611 CE2 TYR A 41 5.112 -6.921 0.322 1.00 0.00 C ATOM 612 CZ TYR A 41 4.615 -8.005 -0.361 1.00 0.00 C ATOM 613 OH TYR A 41 5.474 -8.967 -0.830 1.00 0.00 O ATOM 0 H TYR A 41 3.103 -2.569 1.530 1.00 0.00 H new ATOM 0 HA TYR A 41 1.957 -3.972 -0.793 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.170 -4.758 2.117 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.912 -5.420 1.093 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.350 -7.259 -0.288 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.651 -5.108 1.328 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.877 -8.980 -1.121 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.175 -6.828 0.490 1.00 0.00 H new ATOM 0 HH TYR A 41 6.394 -8.729 -0.590 1.00 0.00 H new ATOM 623 N CYS A 42 -0.195 -2.875 -0.481 1.00 0.00 N ATOM 624 CA CYS A 42 -1.443 -2.184 -0.379 1.00 0.00 C ATOM 625 C CYS A 42 -2.561 -3.193 -0.372 1.00 0.00 C ATOM 626 O CYS A 42 -2.581 -4.114 -1.184 1.00 0.00 O ATOM 627 CB CYS A 42 -1.580 -1.177 -1.512 1.00 0.00 C ATOM 628 SG CYS A 42 -0.229 0.056 -1.510 1.00 0.00 S ATOM 0 H CYS A 42 -0.022 -3.299 -1.392 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.489 -1.620 0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.586 -1.705 -2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.538 -0.664 -1.425 1.00 0.00 H new ATOM 633 N TYR A 43 -3.455 -3.050 0.554 1.00 0.00 N ATOM 634 CA TYR A 43 -4.504 -4.000 0.741 1.00 0.00 C ATOM 635 C TYR A 43 -5.807 -3.507 0.184 1.00 0.00 C ATOM 636 O TYR A 43 -6.249 -2.396 0.483 1.00 0.00 O ATOM 637 CB TYR A 43 -4.648 -4.356 2.216 1.00 0.00 C ATOM 638 CG TYR A 43 -3.459 -5.103 2.776 1.00 0.00 C ATOM 639 CD1 TYR A 43 -2.391 -4.430 3.352 1.00 0.00 C ATOM 640 CD2 TYR A 43 -3.410 -6.486 2.734 1.00 0.00 C ATOM 641 CE1 TYR A 43 -1.319 -5.114 3.872 1.00 0.00 C ATOM 642 CE2 TYR A 43 -2.338 -7.177 3.250 1.00 0.00 C ATOM 643 CZ TYR A 43 -1.297 -6.485 3.820 1.00 0.00 C ATOM 644 OH TYR A 43 -0.235 -7.166 4.353 1.00 0.00 O ATOM 0 H TYR A 43 -3.478 -2.266 1.206 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.234 -4.901 0.190 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.795 -3.441 2.790 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.544 -4.963 2.349 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.403 -3.351 3.392 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -4.228 -7.032 2.288 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -0.497 -4.575 4.320 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.315 -8.256 3.207 1.00 0.00 H new ATOM 0 HH TYR A 43 -0.372 -8.129 4.237 1.00 0.00 H new ATOM 654 N TYR A 44 -6.406 -4.328 -0.620 1.00 0.00 N ATOM 655 CA TYR A 44 -7.668 -4.039 -1.239 1.00 0.00 C ATOM 656 C TYR A 44 -8.687 -5.016 -0.745 1.00 0.00 C ATOM 657 O TYR A 44 -8.336 -6.105 -0.276 1.00 0.00 O ATOM 658 CB TYR A 44 -7.573 -4.150 -2.765 1.00 0.00 C ATOM 659 CG TYR A 44 -6.638 -3.162 -3.392 1.00 0.00 C ATOM 660 CD1 TYR A 44 -7.083 -1.913 -3.775 1.00 0.00 C ATOM 661 CD2 TYR A 44 -5.305 -3.472 -3.590 1.00 0.00 C ATOM 662 CE1 TYR A 44 -6.229 -1.002 -4.339 1.00 0.00 C ATOM 663 CE2 TYR A 44 -4.447 -2.567 -4.152 1.00 0.00 C ATOM 664 CZ TYR A 44 -4.906 -1.337 -4.526 1.00 0.00 C ATOM 665 OH TYR A 44 -4.047 -0.439 -5.086 1.00 0.00 O ATOM 0 H TYR A 44 -6.025 -5.240 -0.872 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.954 -3.019 -0.982 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.249 -5.157 -3.026 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.567 -4.015 -3.191 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.120 -1.650 -3.628 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.936 -4.444 -3.296 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.591 -0.028 -4.635 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.409 -2.825 -4.300 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.152 -0.835 -5.145 1.00 0.00 H new ATOM 675 N HIS A 45 -9.921 -4.623 -0.786 1.00 0.00 N ATOM 676 CA HIS A 45 -11.006 -5.508 -0.453 1.00 0.00 C ATOM 677 C HIS A 45 -11.154 -6.508 -1.604 1.00 0.00 C ATOM 678 O HIS A 45 -11.551 -6.121 -2.713 1.00 0.00 O ATOM 679 CB HIS A 45 -12.290 -4.693 -0.243 1.00 0.00 C ATOM 680 CG HIS A 45 -13.412 -5.440 0.417 1.00 0.00 C ATOM 681 ND1 HIS A 45 -14.669 -5.571 -0.121 1.00 0.00 N ATOM 682 CD2 HIS A 45 -13.465 -6.034 1.636 1.00 0.00 C ATOM 683 CE1 HIS A 45 -15.436 -6.216 0.761 1.00 0.00 C ATOM 684 NE2 HIS A 45 -14.749 -6.522 1.853 1.00 0.00 N ATOM 0 H HIS A 45 -10.211 -3.681 -1.050 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.810 -6.048 0.473 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.052 -3.817 0.360 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.635 -4.330 -1.211 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -12.640 -6.115 2.328 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -16.477 -6.457 0.606 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -15.091 -7.013 2.679 1.00 0.00 H new ATOM 692 N CYS A 46 -10.748 -7.746 -1.325 1.00 0.00 N ATOM 693 CA CYS A 46 -10.706 -8.886 -2.254 1.00 0.00 C ATOM 694 C CYS A 46 -11.828 -8.896 -3.284 1.00 0.00 C ATOM 695 O CYS A 46 -12.959 -9.269 -2.945 1.00 0.00 O ATOM 696 CB CYS A 46 -10.735 -10.170 -1.452 1.00 0.00 C ATOM 697 SG CYS A 46 -9.397 -10.284 -0.230 1.00 0.00 S ATOM 698 OXT CYS A 46 -11.559 -8.570 -4.466 1.00 0.00 O ATOM 0 H CYS A 46 -10.420 -8.000 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.782 -8.792 -2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.694 -10.248 -0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.668 -11.018 -2.134 1.00 0.00 H new