USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.0055) USER MOD Single : A 31 HIS : no HE2:sc= 0.332 K(o=0.33,f=-1.6!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 140:sc= 0.159 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.836 K(o=0.84,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= 0.509 K(o=0.51,f=-2.2!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.0372 X(o=-0.037,f=-0.091) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 -16.143 -16.396 3.913 1.00 0.00 N ATOM 2 CA GLY A 24 -15.360 -17.437 4.615 1.00 0.00 C ATOM 3 C GLY A 24 -14.129 -17.847 3.819 1.00 0.00 C ATOM 4 O GLY A 24 -14.126 -17.759 2.590 1.00 0.00 O ATOM 0 HA2 GLY A 24 -15.054 -17.065 5.593 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.989 -18.310 4.789 1.00 0.00 H new ATOM 10 N ALA A 25 -13.080 -18.308 4.514 1.00 0.00 N ATOM 11 CA ALA A 25 -11.785 -18.730 3.950 1.00 0.00 C ATOM 12 C ALA A 25 -11.118 -17.703 2.994 1.00 0.00 C ATOM 13 O ALA A 25 -10.426 -18.075 2.041 1.00 0.00 O ATOM 14 CB ALA A 25 -11.943 -20.136 3.347 1.00 0.00 C ATOM 0 H ALA A 25 -13.110 -18.402 5.529 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.064 -18.773 4.766 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.991 -20.460 2.926 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.252 -20.833 4.126 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.698 -20.112 2.561 1.00 0.00 H new ATOM 20 N SER A 26 -11.345 -16.406 3.235 1.00 0.00 N ATOM 21 CA SER A 26 -10.788 -15.292 2.451 1.00 0.00 C ATOM 22 C SER A 26 -9.251 -15.232 2.506 1.00 0.00 C ATOM 23 O SER A 26 -8.620 -15.775 3.418 1.00 0.00 O ATOM 24 CB SER A 26 -11.374 -13.963 2.944 1.00 0.00 C ATOM 25 OG SER A 26 -12.797 -13.996 2.883 1.00 0.00 O ATOM 0 H SER A 26 -11.938 -16.091 4.003 1.00 0.00 H new ATOM 0 HA SER A 26 -11.066 -15.465 1.411 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.052 -13.773 3.968 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.996 -13.143 2.334 1.00 0.00 H new ATOM 0 HG SER A 26 -13.158 -13.143 3.202 1.00 0.00 H new ATOM 31 N GLU A 27 -8.639 -14.554 1.530 1.00 0.00 N ATOM 32 CA GLU A 27 -7.180 -14.413 1.402 1.00 0.00 C ATOM 33 C GLU A 27 -6.545 -13.764 2.650 1.00 0.00 C ATOM 34 O GLU A 27 -6.964 -12.688 3.083 1.00 0.00 O ATOM 35 CB GLU A 27 -6.876 -13.608 0.126 1.00 0.00 C ATOM 36 CG GLU A 27 -5.407 -13.717 -0.307 1.00 0.00 C ATOM 37 CD GLU A 27 -5.138 -12.989 -1.642 1.00 0.00 C ATOM 38 OE1 GLU A 27 -4.163 -12.202 -1.721 1.00 0.00 O ATOM 39 OE2 GLU A 27 -5.873 -13.217 -2.635 1.00 0.00 O ATOM 0 H GLU A 27 -9.153 -14.077 0.789 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.733 -15.404 1.324 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.516 -13.961 -0.683 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.124 -12.560 0.295 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.769 -13.296 0.470 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.136 -14.768 -0.407 1.00 0.00 H new ATOM 46 N GLU A 28 -5.534 -14.415 3.240 1.00 0.00 N ATOM 47 CA GLU A 28 -4.862 -13.932 4.462 1.00 0.00 C ATOM 48 C GLU A 28 -4.014 -12.664 4.240 1.00 0.00 C ATOM 49 O GLU A 28 -3.823 -11.873 5.168 1.00 0.00 O ATOM 50 CB GLU A 28 -4.053 -15.073 5.110 1.00 0.00 C ATOM 51 CG GLU A 28 -2.834 -15.590 4.318 1.00 0.00 C ATOM 52 CD GLU A 28 -1.513 -14.812 4.530 1.00 0.00 C ATOM 53 OE1 GLU A 28 -0.608 -14.937 3.670 1.00 0.00 O ATOM 54 OE2 GLU A 28 -1.334 -14.121 5.563 1.00 0.00 O ATOM 0 H GLU A 28 -5.155 -15.293 2.886 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.643 -13.623 5.157 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.706 -14.734 6.086 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.727 -15.912 5.285 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.666 -16.633 4.586 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.079 -15.569 3.256 1.00 0.00 H new ATOM 61 N ASN A 29 -3.544 -12.436 3.007 1.00 0.00 N ATOM 62 CA ASN A 29 -2.852 -11.205 2.619 1.00 0.00 C ATOM 63 C ASN A 29 -3.797 -9.986 2.627 1.00 0.00 C ATOM 64 O ASN A 29 -4.947 -10.033 2.171 1.00 0.00 O ATOM 65 CB ASN A 29 -2.190 -11.384 1.242 1.00 0.00 C ATOM 66 CG ASN A 29 -0.927 -12.229 1.300 1.00 0.00 C ATOM 67 OD1 ASN A 29 0.045 -11.882 1.958 1.00 0.00 O ATOM 68 ND2 ASN A 29 -0.882 -13.340 0.599 1.00 0.00 N ATOM 0 H ASN A 29 -3.635 -13.108 2.245 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.077 -11.008 3.359 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.902 -11.849 0.560 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.947 -10.404 0.831 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.038 -13.912 0.604 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.692 -13.630 0.050 1.00 0.00 H new ATOM 75 N ILE A 30 -3.271 -8.863 3.119 1.00 0.00 N ATOM 76 CA ILE A 30 -3.951 -7.562 3.154 1.00 0.00 C ATOM 77 C ILE A 30 -4.192 -7.050 1.723 1.00 0.00 C ATOM 78 O ILE A 30 -3.326 -7.163 0.849 1.00 0.00 O ATOM 79 CB ILE A 30 -3.119 -6.586 4.017 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.141 -7.027 5.503 1.00 0.00 C ATOM 81 CG2 ILE A 30 -3.629 -5.141 3.896 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.000 -6.447 6.346 1.00 0.00 C ATOM 0 H ILE A 30 -2.332 -8.830 3.517 1.00 0.00 H new ATOM 0 HA ILE A 30 -4.935 -7.653 3.615 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.095 -6.614 3.645 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.092 -6.730 5.945 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.095 -8.115 5.548 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.018 -4.486 4.517 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.565 -4.818 2.857 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.666 -5.092 4.228 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.088 -6.804 7.372 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.043 -6.765 5.932 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.056 -5.359 6.334 1.00 0.00 H new ATOM 94 N HIS A 31 -5.384 -6.489 1.490 1.00 0.00 N ATOM 95 CA HIS A 31 -5.888 -6.089 0.168 1.00 0.00 C ATOM 96 C HIS A 31 -6.668 -4.762 0.238 1.00 0.00 C ATOM 97 O HIS A 31 -7.893 -4.738 0.365 1.00 0.00 O ATOM 98 CB HIS A 31 -6.679 -7.257 -0.461 1.00 0.00 C ATOM 99 CG HIS A 31 -7.774 -7.842 0.406 1.00 0.00 C ATOM 100 ND1 HIS A 31 -7.625 -8.835 1.364 1.00 0.00 N ATOM 101 CD2 HIS A 31 -9.093 -7.479 0.385 1.00 0.00 C ATOM 102 CE1 HIS A 31 -8.833 -9.050 1.928 1.00 0.00 C ATOM 103 NE2 HIS A 31 -9.739 -8.235 1.346 1.00 0.00 N ATOM 0 H HIS A 31 -6.047 -6.294 2.240 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.050 -5.882 -0.498 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.124 -6.911 -1.394 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.978 -8.052 -0.717 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -6.757 -9.317 1.600 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.545 -6.741 -0.261 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.041 -9.758 2.716 1.00 0.00 H new ATOM 112 N PHE A 32 -5.949 -3.639 0.201 1.00 0.00 N ATOM 113 CA PHE A 32 -6.542 -2.294 0.208 1.00 0.00 C ATOM 114 C PHE A 32 -7.146 -1.930 -1.161 1.00 0.00 C ATOM 115 O PHE A 32 -6.503 -2.094 -2.200 1.00 0.00 O ATOM 116 CB PHE A 32 -5.478 -1.266 0.616 1.00 0.00 C ATOM 117 CG PHE A 32 -5.056 -1.331 2.069 1.00 0.00 C ATOM 118 CD1 PHE A 32 -5.960 -0.928 3.070 1.00 0.00 C ATOM 119 CD2 PHE A 32 -3.764 -1.770 2.426 1.00 0.00 C ATOM 120 CE1 PHE A 32 -5.583 -0.977 4.422 1.00 0.00 C ATOM 121 CE2 PHE A 32 -3.385 -1.809 3.780 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.297 -1.419 4.777 1.00 0.00 C ATOM 0 H PHE A 32 -4.930 -3.634 0.165 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.356 -2.284 0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.597 -1.408 -0.010 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -5.860 -0.267 0.408 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.946 -0.580 2.798 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.066 -2.076 1.660 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.281 -0.675 5.189 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.394 -2.138 4.054 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.009 -1.459 5.817 1.00 0.00 H new ATOM 132 N SER A 33 -8.375 -1.398 -1.160 1.00 0.00 N ATOM 133 CA SER A 33 -9.064 -0.917 -2.374 1.00 0.00 C ATOM 134 C SER A 33 -8.407 0.342 -2.974 1.00 0.00 C ATOM 135 O SER A 33 -8.391 0.526 -4.194 1.00 0.00 O ATOM 136 CB SER A 33 -10.535 -0.633 -2.029 1.00 0.00 C ATOM 137 OG SER A 33 -11.320 -0.446 -3.196 1.00 0.00 O ATOM 0 H SER A 33 -8.928 -1.286 -0.310 1.00 0.00 H new ATOM 0 HA SER A 33 -8.990 -1.696 -3.132 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.939 -1.462 -1.447 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.597 0.257 -1.402 1.00 0.00 H new ATOM 0 HG SER A 33 -12.249 -0.269 -2.940 1.00 0.00 H new ATOM 143 N SER A 34 -7.824 1.194 -2.120 1.00 0.00 N ATOM 144 CA SER A 34 -7.080 2.410 -2.479 1.00 0.00 C ATOM 145 C SER A 34 -6.189 2.862 -1.314 1.00 0.00 C ATOM 146 O SER A 34 -6.531 2.642 -0.146 1.00 0.00 O ATOM 147 CB SER A 34 -8.081 3.532 -2.807 1.00 0.00 C ATOM 148 OG SER A 34 -7.424 4.760 -3.075 1.00 0.00 O ATOM 0 H SER A 34 -7.860 1.047 -1.111 1.00 0.00 H new ATOM 0 HA SER A 34 -6.451 2.195 -3.343 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.680 3.244 -3.671 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.768 3.662 -1.971 1.00 0.00 H new ATOM 0 HG SER A 34 -7.868 5.212 -3.823 1.00 0.00 H new ATOM 154 N CYS A 35 -5.095 3.577 -1.605 1.00 0.00 N ATOM 155 CA CYS A 35 -4.328 4.319 -0.595 1.00 0.00 C ATOM 156 C CYS A 35 -5.177 5.302 0.232 1.00 0.00 C ATOM 157 O CYS A 35 -4.816 5.585 1.372 1.00 0.00 O ATOM 158 CB CYS A 35 -3.156 5.069 -1.243 1.00 0.00 C ATOM 159 SG CYS A 35 -1.662 4.076 -1.490 1.00 0.00 S ATOM 0 H CYS A 35 -4.716 3.658 -2.548 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.953 3.566 0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.481 5.457 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.905 5.929 -0.622 1.00 0.00 H new ATOM 164 N LYS A 36 -6.320 5.787 -0.279 1.00 0.00 N ATOM 165 CA LYS A 36 -7.262 6.627 0.491 1.00 0.00 C ATOM 166 C LYS A 36 -7.769 5.945 1.768 1.00 0.00 C ATOM 167 O LYS A 36 -7.871 6.588 2.811 1.00 0.00 O ATOM 168 CB LYS A 36 -8.436 7.056 -0.401 1.00 0.00 C ATOM 169 CG LYS A 36 -7.983 7.983 -1.543 1.00 0.00 C ATOM 170 CD LYS A 36 -9.162 8.556 -2.343 1.00 0.00 C ATOM 171 CE LYS A 36 -9.962 7.456 -3.056 1.00 0.00 C ATOM 172 NZ LYS A 36 -11.060 8.031 -3.878 1.00 0.00 N ATOM 0 H LYS A 36 -6.620 5.610 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.711 7.510 0.815 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.915 6.171 -0.820 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.184 7.566 0.205 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.397 8.804 -1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.327 7.431 -2.216 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.821 9.107 -1.672 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.789 9.268 -3.079 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.296 6.873 -3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.378 6.770 -2.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.582 7.263 -4.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.708 8.566 -3.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.659 8.666 -4.597 1.00 0.00 H new ATOM 186 N GLU A 37 -8.032 4.638 1.707 1.00 0.00 N ATOM 187 CA GLU A 37 -8.423 3.832 2.872 1.00 0.00 C ATOM 188 C GLU A 37 -7.221 3.547 3.794 1.00 0.00 C ATOM 189 O GLU A 37 -7.340 3.570 5.021 1.00 0.00 O ATOM 190 CB GLU A 37 -9.047 2.516 2.374 1.00 0.00 C ATOM 191 CG GLU A 37 -9.874 1.779 3.438 1.00 0.00 C ATOM 192 CD GLU A 37 -11.290 2.380 3.586 1.00 0.00 C ATOM 193 OE1 GLU A 37 -11.439 3.462 4.203 1.00 0.00 O ATOM 194 OE2 GLU A 37 -12.266 1.766 3.091 1.00 0.00 O ATOM 0 H GLU A 37 -7.980 4.102 0.841 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.151 4.390 3.461 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.684 2.729 1.516 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.252 1.857 2.025 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.953 0.725 3.171 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.357 1.827 4.397 1.00 0.00 H new ATOM 201 N ALA A 38 -6.041 3.319 3.210 1.00 0.00 N ATOM 202 CA ALA A 38 -4.798 3.079 3.943 1.00 0.00 C ATOM 203 C ALA A 38 -4.363 4.315 4.766 1.00 0.00 C ATOM 204 O ALA A 38 -4.097 4.205 5.966 1.00 0.00 O ATOM 205 CB ALA A 38 -3.741 2.633 2.923 1.00 0.00 C ATOM 0 H ALA A 38 -5.922 3.296 2.197 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.938 2.292 4.684 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.798 2.444 3.435 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.074 1.720 2.429 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.599 3.417 2.179 1.00 0.00 H new ATOM 211 N TRP A 39 -4.374 5.512 4.166 1.00 0.00 N ATOM 212 CA TRP A 39 -4.067 6.784 4.836 1.00 0.00 C ATOM 213 C TRP A 39 -4.999 7.087 6.017 1.00 0.00 C ATOM 214 O TRP A 39 -4.532 7.573 7.048 1.00 0.00 O ATOM 215 CB TRP A 39 -4.114 7.940 3.824 1.00 0.00 C ATOM 216 CG TRP A 39 -2.918 8.096 2.931 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.626 8.025 3.326 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.876 8.386 1.497 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.796 8.225 2.242 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.511 8.452 1.088 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.849 8.608 0.499 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -1.133 8.694 -0.240 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.483 8.843 -0.843 1.00 0.00 C ATOM 224 CH2 TRP A 39 -2.127 8.883 -1.214 1.00 0.00 C ATOM 0 H TRP A 39 -4.602 5.627 3.178 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.062 6.684 5.245 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.994 7.808 3.195 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.252 8.870 4.375 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.294 7.840 4.337 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.223 8.207 2.290 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.895 8.598 0.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -0.088 8.735 -0.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -4.249 8.993 -1.590 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.851 9.058 -2.243 1.00 0.00 H new ATOM 235 N ALA A 40 -6.289 6.745 5.918 1.00 0.00 N ATOM 236 CA ALA A 40 -7.246 6.881 7.022 1.00 0.00 C ATOM 237 C ALA A 40 -6.910 5.993 8.246 1.00 0.00 C ATOM 238 O ALA A 40 -7.306 6.309 9.370 1.00 0.00 O ATOM 239 CB ALA A 40 -8.651 6.590 6.485 1.00 0.00 C ATOM 0 H ALA A 40 -6.700 6.364 5.066 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.189 7.903 7.396 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.376 6.686 7.293 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.892 7.300 5.694 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.685 5.576 6.086 1.00 0.00 H new ATOM 245 N ASN A 41 -6.138 4.917 8.043 1.00 0.00 N ATOM 246 CA ASN A 41 -5.596 4.041 9.090 1.00 0.00 C ATOM 247 C ASN A 41 -4.146 4.405 9.496 1.00 0.00 C ATOM 248 O ASN A 41 -3.560 3.737 10.350 1.00 0.00 O ATOM 249 CB ASN A 41 -5.711 2.584 8.603 1.00 0.00 C ATOM 250 CG ASN A 41 -7.149 2.095 8.596 1.00 0.00 C ATOM 251 OD1 ASN A 41 -7.660 1.599 9.591 1.00 0.00 O ATOM 252 ND2 ASN A 41 -7.858 2.219 7.497 1.00 0.00 N ATOM 0 H ASN A 41 -5.863 4.621 7.106 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.180 4.177 10.000 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.297 2.505 7.598 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.112 1.939 9.246 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -8.828 1.903 7.477 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.439 2.632 6.664 1.00 0.00 H new ATOM 259 N GLY A 42 -3.554 5.447 8.897 1.00 0.00 N ATOM 260 CA GLY A 42 -2.185 5.905 9.172 1.00 0.00 C ATOM 261 C GLY A 42 -1.090 5.162 8.394 1.00 0.00 C ATOM 262 O GLY A 42 0.087 5.270 8.746 1.00 0.00 O ATOM 0 H GLY A 42 -4.026 6.010 8.189 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.119 6.968 8.940 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.989 5.799 10.239 1.00 0.00 H new ATOM 266 N TYR A 43 -1.450 4.388 7.363 1.00 0.00 N ATOM 267 CA TYR A 43 -0.504 3.641 6.526 1.00 0.00 C ATOM 268 C TYR A 43 0.109 4.594 5.489 1.00 0.00 C ATOM 269 O TYR A 43 -0.558 5.033 4.548 1.00 0.00 O ATOM 270 CB TYR A 43 -1.192 2.452 5.834 1.00 0.00 C ATOM 271 CG TYR A 43 -1.522 1.231 6.687 1.00 0.00 C ATOM 272 CD1 TYR A 43 -2.215 1.356 7.910 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.181 -0.056 6.218 1.00 0.00 C ATOM 274 CE1 TYR A 43 -2.538 0.219 8.673 1.00 0.00 C ATOM 275 CE2 TYR A 43 -1.520 -1.199 6.971 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.191 -1.065 8.203 1.00 0.00 C ATOM 277 OH TYR A 43 -2.513 -2.176 8.921 1.00 0.00 O ATOM 0 H TYR A 43 -2.422 4.261 7.083 1.00 0.00 H new ATOM 0 HA TYR A 43 0.286 3.235 7.158 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.120 2.813 5.391 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.553 2.126 5.014 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.501 2.335 8.264 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -0.659 -0.166 5.279 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -3.051 0.329 9.617 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.264 -2.181 6.602 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.198 -2.974 8.447 1.00 0.00 H new ATOM 287 N SER A 44 1.384 4.925 5.679 1.00 0.00 N ATOM 288 CA SER A 44 2.157 5.855 4.850 1.00 0.00 C ATOM 289 C SER A 44 3.629 5.447 4.783 1.00 0.00 C ATOM 290 O SER A 44 4.117 4.720 5.654 1.00 0.00 O ATOM 291 CB SER A 44 2.047 7.280 5.409 1.00 0.00 C ATOM 292 OG SER A 44 2.393 7.345 6.786 1.00 0.00 O ATOM 0 H SER A 44 1.933 4.538 6.447 1.00 0.00 H new ATOM 0 HA SER A 44 1.743 5.824 3.842 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.699 7.943 4.841 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.028 7.643 5.275 1.00 0.00 H new ATOM 0 HG SER A 44 2.311 8.269 7.101 1.00 0.00 H new ATOM 298 N ASP A 45 4.341 5.919 3.750 1.00 0.00 N ATOM 299 CA ASP A 45 5.750 5.569 3.482 1.00 0.00 C ATOM 300 C ASP A 45 6.003 4.045 3.574 1.00 0.00 C ATOM 301 O ASP A 45 6.949 3.580 4.218 1.00 0.00 O ATOM 302 CB ASP A 45 6.663 6.426 4.383 1.00 0.00 C ATOM 303 CG ASP A 45 8.169 6.259 4.099 1.00 0.00 C ATOM 304 OD1 ASP A 45 8.570 6.079 2.924 1.00 0.00 O ATOM 305 OD2 ASP A 45 8.979 6.330 5.053 1.00 0.00 O ATOM 0 H ASP A 45 3.951 6.565 3.064 1.00 0.00 H new ATOM 0 HA ASP A 45 5.999 5.810 2.449 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.396 7.475 4.259 1.00 0.00 H new ATOM 0 HB3 ASP A 45 6.471 6.169 5.425 1.00 0.00 H new ATOM 310 N ILE A 46 5.100 3.249 2.984 1.00 0.00 N ATOM 311 CA ILE A 46 5.171 1.780 2.990 1.00 0.00 C ATOM 312 C ILE A 46 6.454 1.344 2.269 1.00 0.00 C ATOM 313 O ILE A 46 6.667 1.696 1.104 1.00 0.00 O ATOM 314 CB ILE A 46 3.930 1.170 2.298 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.597 1.566 2.977 1.00 0.00 C ATOM 316 CG2 ILE A 46 4.008 -0.370 2.230 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.367 1.243 2.117 1.00 0.00 C ATOM 0 H ILE A 46 4.289 3.612 2.483 1.00 0.00 H new ATOM 0 HA ILE A 46 5.188 1.422 4.019 1.00 0.00 H new ATOM 0 HB ILE A 46 3.940 1.586 1.290 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.513 1.046 3.931 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.610 2.634 3.196 1.00 0.00 H new ATOM 0 HG21 ILE A 46 3.117 -0.758 1.737 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.893 -0.665 1.666 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.070 -0.776 3.240 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.463 1.544 2.647 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.431 1.784 1.173 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.332 0.172 1.920 1.00 0.00 H new ATOM 329 N HIS A 47 7.287 0.549 2.948 1.00 0.00 N ATOM 330 CA HIS A 47 8.505 -0.061 2.394 1.00 0.00 C ATOM 331 C HIS A 47 8.300 -1.554 2.105 1.00 0.00 C ATOM 332 O HIS A 47 7.307 -2.159 2.507 1.00 0.00 O ATOM 333 CB HIS A 47 9.689 0.174 3.359 1.00 0.00 C ATOM 334 CG HIS A 47 10.083 1.621 3.567 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.938 2.089 4.552 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.649 2.706 2.855 1.00 0.00 C ATOM 337 CE1 HIS A 47 10.993 3.435 4.456 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.210 3.828 3.432 1.00 0.00 N ATOM 0 H HIS A 47 7.130 0.304 3.926 1.00 0.00 H new ATOM 0 HA HIS A 47 8.735 0.415 1.441 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.437 -0.259 4.327 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.555 -0.370 2.982 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.990 2.688 2.000 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.569 4.088 5.094 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.058 4.791 3.134 1.00 0.00 H new ATOM 347 N GLU A 48 9.257 -2.153 1.409 1.00 0.00 N ATOM 348 CA GLU A 48 9.324 -3.593 1.123 1.00 0.00 C ATOM 349 C GLU A 48 9.030 -4.473 2.356 1.00 0.00 C ATOM 350 O GLU A 48 9.587 -4.272 3.440 1.00 0.00 O ATOM 351 CB GLU A 48 10.693 -3.905 0.490 1.00 0.00 C ATOM 352 CG GLU A 48 11.883 -3.554 1.397 1.00 0.00 C ATOM 353 CD GLU A 48 13.178 -3.368 0.588 1.00 0.00 C ATOM 354 OE1 GLU A 48 13.789 -4.378 0.159 1.00 0.00 O ATOM 355 OE2 GLU A 48 13.607 -2.204 0.385 1.00 0.00 O ATOM 0 H GLU A 48 10.041 -1.636 1.010 1.00 0.00 H new ATOM 0 HA GLU A 48 8.533 -3.844 0.417 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.736 -4.965 0.242 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.785 -3.354 -0.446 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.663 -2.640 1.948 1.00 0.00 H new ATOM 0 HG3 GLU A 48 12.025 -4.344 2.134 1.00 0.00 H new ATOM 362 N GLY A 49 8.113 -5.433 2.195 1.00 0.00 N ATOM 363 CA GLY A 49 7.653 -6.340 3.255 1.00 0.00 C ATOM 364 C GLY A 49 6.363 -5.891 3.960 1.00 0.00 C ATOM 365 O GLY A 49 5.624 -6.738 4.466 1.00 0.00 O ATOM 0 H GLY A 49 7.657 -5.606 1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.493 -7.329 2.826 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.443 -6.440 3.999 1.00 0.00 H new ATOM 369 N GLU A 50 6.053 -4.589 3.973 1.00 0.00 N ATOM 370 CA GLU A 50 4.773 -4.067 4.480 1.00 0.00 C ATOM 371 C GLU A 50 3.643 -4.195 3.433 1.00 0.00 C ATOM 372 O GLU A 50 3.905 -4.227 2.223 1.00 0.00 O ATOM 373 CB GLU A 50 4.932 -2.600 4.926 1.00 0.00 C ATOM 374 CG GLU A 50 5.652 -2.435 6.269 1.00 0.00 C ATOM 375 CD GLU A 50 4.789 -2.935 7.446 1.00 0.00 C ATOM 376 OE1 GLU A 50 3.959 -2.153 7.971 1.00 0.00 O ATOM 377 OE2 GLU A 50 4.933 -4.112 7.857 1.00 0.00 O ATOM 0 H GLU A 50 6.683 -3.863 3.632 1.00 0.00 H new ATOM 0 HA GLU A 50 4.489 -4.672 5.341 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.483 -2.055 4.160 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.945 -2.142 4.995 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.592 -2.986 6.248 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.901 -1.385 6.421 1.00 0.00 H new ATOM 384 N PRO A 51 2.370 -4.254 3.871 1.00 0.00 N ATOM 385 CA PRO A 51 1.224 -4.422 2.980 1.00 0.00 C ATOM 386 C PRO A 51 1.028 -3.207 2.070 1.00 0.00 C ATOM 387 O PRO A 51 1.047 -2.063 2.522 1.00 0.00 O ATOM 388 CB PRO A 51 0.021 -4.629 3.899 1.00 0.00 C ATOM 389 CG PRO A 51 0.425 -3.903 5.178 1.00 0.00 C ATOM 390 CD PRO A 51 1.919 -4.180 5.255 1.00 0.00 C ATOM 0 HA PRO A 51 1.367 -5.267 2.306 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.889 -4.211 3.470 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.169 -5.687 4.080 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.212 -2.835 5.123 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.105 -4.289 6.049 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.438 -3.389 5.796 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.119 -5.112 5.784 1.00 0.00 H new ATOM 398 N GLY A 52 0.817 -3.467 0.780 1.00 0.00 N ATOM 399 CA GLY A 52 0.563 -2.439 -0.231 1.00 0.00 C ATOM 400 C GLY A 52 1.803 -1.977 -1.004 1.00 0.00 C ATOM 401 O GLY A 52 1.663 -1.248 -1.980 1.00 0.00 O ATOM 0 H GLY A 52 0.818 -4.414 0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.169 -2.822 -0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.113 -1.574 0.256 1.00 0.00 H new ATOM 405 N TYR A 53 3.011 -2.426 -0.640 1.00 0.00 N ATOM 406 CA TYR A 53 4.242 -2.185 -1.411 1.00 0.00 C ATOM 407 C TYR A 53 4.153 -2.699 -2.868 1.00 0.00 C ATOM 408 O TYR A 53 4.798 -2.177 -3.782 1.00 0.00 O ATOM 409 CB TYR A 53 5.391 -2.876 -0.660 1.00 0.00 C ATOM 410 CG TYR A 53 6.709 -2.940 -1.407 1.00 0.00 C ATOM 411 CD1 TYR A 53 7.033 -4.087 -2.160 1.00 0.00 C ATOM 412 CD2 TYR A 53 7.616 -1.867 -1.334 1.00 0.00 C ATOM 413 CE1 TYR A 53 8.266 -4.168 -2.835 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.855 -1.953 -1.998 1.00 0.00 C ATOM 415 CZ TYR A 53 9.183 -3.098 -2.753 1.00 0.00 C ATOM 416 OH TYR A 53 10.389 -3.169 -3.381 1.00 0.00 O ATOM 0 H TYR A 53 3.165 -2.973 0.207 1.00 0.00 H new ATOM 0 HA TYR A 53 4.408 -1.111 -1.492 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.552 -2.354 0.283 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.083 -3.892 -0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.333 -4.907 -2.219 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.363 -0.981 -0.771 1.00 0.00 H new ATOM 0 HE1 TYR A 53 8.510 -5.047 -3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.559 -1.137 -1.929 1.00 0.00 H new ATOM 0 HH TYR A 53 10.892 -2.344 -3.218 1.00 0.00 H new ATOM 426 N SER A 54 3.337 -3.736 -3.079 1.00 0.00 N ATOM 427 CA SER A 54 3.115 -4.397 -4.370 1.00 0.00 C ATOM 428 C SER A 54 2.376 -3.517 -5.392 1.00 0.00 C ATOM 429 O SER A 54 1.588 -2.633 -5.043 1.00 0.00 O ATOM 430 CB SER A 54 2.318 -5.685 -4.133 1.00 0.00 C ATOM 431 OG SER A 54 3.155 -6.706 -3.613 1.00 0.00 O ATOM 0 H SER A 54 2.791 -4.155 -2.326 1.00 0.00 H new ATOM 0 HA SER A 54 4.095 -4.608 -4.797 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.501 -5.490 -3.439 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.869 -6.018 -5.069 1.00 0.00 H new ATOM 0 HG SER A 54 2.627 -7.519 -3.467 1.00 0.00 H new ATOM 437 N ALA A 55 2.568 -3.824 -6.678 1.00 0.00 N ATOM 438 CA ALA A 55 1.901 -3.163 -7.811 1.00 0.00 C ATOM 439 C ALA A 55 0.353 -3.196 -7.753 1.00 0.00 C ATOM 440 O ALA A 55 -0.306 -2.344 -8.355 1.00 0.00 O ATOM 441 CB ALA A 55 2.417 -3.803 -9.104 1.00 0.00 C ATOM 0 H ALA A 55 3.210 -4.560 -6.972 1.00 0.00 H new ATOM 0 HA ALA A 55 2.151 -2.103 -7.767 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.937 -3.330 -9.961 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.496 -3.667 -9.172 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.185 -4.868 -9.101 1.00 0.00 H new ATOM 447 N LYS A 56 -0.234 -4.138 -6.993 1.00 0.00 N ATOM 448 CA LYS A 56 -1.675 -4.191 -6.661 1.00 0.00 C ATOM 449 C LYS A 56 -2.229 -2.920 -5.992 1.00 0.00 C ATOM 450 O LYS A 56 -3.430 -2.668 -6.086 1.00 0.00 O ATOM 451 CB LYS A 56 -1.993 -5.425 -5.789 1.00 0.00 C ATOM 452 CG LYS A 56 -1.195 -5.489 -4.469 1.00 0.00 C ATOM 453 CD LYS A 56 -2.034 -5.917 -3.254 1.00 0.00 C ATOM 454 CE LYS A 56 -2.317 -7.424 -3.195 1.00 0.00 C ATOM 455 NZ LYS A 56 -1.155 -8.189 -2.663 1.00 0.00 N ATOM 0 H LYS A 56 0.294 -4.907 -6.580 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.182 -4.268 -7.623 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.058 -5.428 -5.557 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.790 -6.327 -6.367 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.367 -6.187 -4.590 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.760 -4.509 -4.271 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.515 -5.619 -2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.982 -5.379 -3.272 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.189 -7.605 -2.566 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.563 -7.786 -4.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.388 -9.202 -2.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.329 -8.038 -3.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.935 -7.862 -1.700 1.00 0.00 H new ATOM 469 N LEU A 57 -1.372 -2.126 -5.341 1.00 0.00 N ATOM 470 CA LEU A 57 -1.724 -0.871 -4.669 1.00 0.00 C ATOM 471 C LEU A 57 -1.087 0.322 -5.379 1.00 0.00 C ATOM 472 O LEU A 57 -1.763 1.301 -5.699 1.00 0.00 O ATOM 473 CB LEU A 57 -1.199 -0.923 -3.218 1.00 0.00 C ATOM 474 CG LEU A 57 -2.252 -1.066 -2.118 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.249 0.096 -2.154 1.00 0.00 C ATOM 476 CD2 LEU A 57 -2.942 -2.423 -2.229 1.00 0.00 C ATOM 0 H LEU A 57 -0.379 -2.348 -5.265 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.807 -0.753 -4.687 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.504 -1.759 -3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.628 -0.014 -3.028 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.758 -1.022 -1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.986 -0.032 -1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.717 1.036 -2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.754 0.112 -3.120 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.690 -2.516 -1.442 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.426 -2.506 -3.202 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.203 -3.217 -2.123 1.00 0.00 H new ATOM 488 N ASP A 58 0.221 0.238 -5.618 1.00 0.00 N ATOM 489 CA ASP A 58 1.013 1.335 -6.160 1.00 0.00 C ATOM 490 C ASP A 58 1.017 1.294 -7.694 1.00 0.00 C ATOM 491 O ASP A 58 1.805 0.569 -8.305 1.00 0.00 O ATOM 492 CB ASP A 58 2.420 1.279 -5.557 1.00 0.00 C ATOM 493 CG ASP A 58 3.194 2.568 -5.814 1.00 0.00 C ATOM 494 OD1 ASP A 58 2.705 3.681 -5.523 1.00 0.00 O ATOM 495 OD2 ASP A 58 4.363 2.552 -6.244 1.00 0.00 O ATOM 0 H ASP A 58 0.765 -0.606 -5.437 1.00 0.00 H new ATOM 0 HA ASP A 58 0.570 2.292 -5.885 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.349 1.104 -4.483 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.965 0.436 -5.982 1.00 0.00 H new ATOM 500 N ARG A 59 0.129 2.079 -8.317 1.00 0.00 N ATOM 501 CA ARG A 59 -0.055 2.171 -9.780 1.00 0.00 C ATOM 502 C ARG A 59 1.233 2.436 -10.575 1.00 0.00 C ATOM 503 O ARG A 59 1.370 1.978 -11.708 1.00 0.00 O ATOM 504 CB ARG A 59 -1.136 3.225 -10.084 1.00 0.00 C ATOM 505 CG ARG A 59 -0.726 4.663 -9.708 1.00 0.00 C ATOM 506 CD ARG A 59 -1.892 5.651 -9.869 1.00 0.00 C ATOM 507 NE ARG A 59 -1.515 6.812 -10.702 1.00 0.00 N ATOM 508 CZ ARG A 59 -1.537 6.881 -12.022 1.00 0.00 C ATOM 509 NH1 ARG A 59 -1.936 5.887 -12.765 1.00 0.00 N ATOM 510 NH2 ARG A 59 -1.146 7.964 -12.631 1.00 0.00 N ATOM 0 H ARG A 59 -0.505 2.691 -7.803 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.378 1.187 -10.121 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.374 3.191 -11.147 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.047 2.964 -9.545 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.373 4.682 -8.677 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.107 4.979 -10.336 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.742 5.140 -10.321 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.214 5.997 -8.887 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.205 7.648 -10.206 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -2.246 5.018 -12.330 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.939 5.979 -13.781 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.821 8.765 -12.089 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.165 8.011 -13.650 1.00 0.00 H new ATOM 524 N ASP A 60 2.178 3.152 -9.964 1.00 0.00 N ATOM 525 CA ASP A 60 3.494 3.494 -10.523 1.00 0.00 C ATOM 526 C ASP A 60 4.615 2.492 -10.157 1.00 0.00 C ATOM 527 O ASP A 60 5.705 2.560 -10.730 1.00 0.00 O ATOM 528 CB ASP A 60 3.850 4.930 -10.093 1.00 0.00 C ATOM 529 CG ASP A 60 3.846 5.140 -8.572 1.00 0.00 C ATOM 530 OD1 ASP A 60 2.823 5.545 -7.983 1.00 0.00 O ATOM 531 OD2 ASP A 60 4.861 4.896 -7.887 1.00 0.00 O ATOM 0 H ASP A 60 2.045 3.527 -9.025 1.00 0.00 H new ATOM 0 HA ASP A 60 3.421 3.431 -11.609 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.836 5.182 -10.483 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.141 5.622 -10.548 1.00 0.00 H new ATOM 536 N HIS A 61 4.340 1.555 -9.236 1.00 0.00 N ATOM 537 CA HIS A 61 5.248 0.565 -8.624 1.00 0.00 C ATOM 538 C HIS A 61 6.722 1.007 -8.510 1.00 0.00 C ATOM 539 O HIS A 61 7.645 0.300 -8.921 1.00 0.00 O ATOM 540 CB HIS A 61 5.039 -0.816 -9.273 1.00 0.00 C ATOM 541 CG HIS A 61 5.631 -1.961 -8.477 1.00 0.00 C ATOM 542 ND1 HIS A 61 5.569 -2.145 -7.101 1.00 0.00 N ATOM 543 CD2 HIS A 61 6.345 -3.005 -8.998 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.249 -3.268 -6.798 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.721 -3.813 -7.939 1.00 0.00 N ATOM 0 H HIS A 61 3.394 1.460 -8.866 1.00 0.00 H new ATOM 0 HA HIS A 61 4.966 0.482 -7.574 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.970 -0.989 -9.401 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.483 -0.810 -10.269 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.573 -3.168 -10.041 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.393 -3.667 -5.805 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.263 -4.674 -8.009 1.00 0.00 H new ATOM 554 N ASP A 62 6.948 2.185 -7.927 1.00 0.00 N ATOM 555 CA ASP A 62 8.283 2.765 -7.673 1.00 0.00 C ATOM 556 C ASP A 62 8.955 2.252 -6.377 1.00 0.00 C ATOM 557 O ASP A 62 9.976 2.793 -5.945 1.00 0.00 O ATOM 558 CB ASP A 62 8.201 4.303 -7.702 1.00 0.00 C ATOM 559 CG ASP A 62 7.434 4.939 -6.530 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.312 6.180 -6.467 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.799 4.234 -5.711 1.00 0.00 O ATOM 0 H ASP A 62 6.189 2.786 -7.606 1.00 0.00 H new ATOM 0 HA ASP A 62 8.933 2.423 -8.478 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.214 4.705 -7.713 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.726 4.608 -8.635 1.00 0.00 H new ATOM 566 N GLY A 63 8.382 1.226 -5.735 1.00 0.00 N ATOM 567 CA GLY A 63 8.858 0.673 -4.461 1.00 0.00 C ATOM 568 C GLY A 63 8.440 1.486 -3.227 1.00 0.00 C ATOM 569 O GLY A 63 8.957 1.250 -2.135 1.00 0.00 O ATOM 0 H GLY A 63 7.557 0.747 -6.095 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.482 -0.345 -4.356 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.946 0.609 -4.489 1.00 0.00 H new ATOM 573 N VAL A 64 7.506 2.433 -3.377 1.00 0.00 N ATOM 574 CA VAL A 64 6.921 3.208 -2.271 1.00 0.00 C ATOM 575 C VAL A 64 5.419 3.307 -2.476 1.00 0.00 C ATOM 576 O VAL A 64 4.966 3.748 -3.536 1.00 0.00 O ATOM 577 CB VAL A 64 7.500 4.635 -2.170 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.106 5.265 -0.827 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.023 4.668 -2.280 1.00 0.00 C ATOM 0 H VAL A 64 7.127 2.689 -4.289 1.00 0.00 H new ATOM 0 HA VAL A 64 7.165 2.686 -1.346 1.00 0.00 H new ATOM 0 HB VAL A 64 7.085 5.195 -3.008 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.518 6.272 -0.763 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.020 5.312 -0.752 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.500 4.659 -0.011 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.371 5.698 -2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.459 4.076 -1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.327 4.254 -3.241 1.00 0.00 H new ATOM 589 N ALA A 65 4.649 2.942 -1.455 1.00 0.00 N ATOM 590 CA ALA A 65 3.195 3.001 -1.489 1.00 0.00 C ATOM 591 C ALA A 65 2.648 3.979 -0.436 1.00 0.00 C ATOM 592 O ALA A 65 3.176 4.097 0.676 1.00 0.00 O ATOM 593 CB ALA A 65 2.643 1.573 -1.367 1.00 0.00 C ATOM 0 H ALA A 65 5.023 2.594 -0.572 1.00 0.00 H new ATOM 0 HA ALA A 65 2.852 3.405 -2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.554 1.601 -1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 65 3.009 0.969 -2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.974 1.134 -0.426 1.00 0.00 H new ATOM 599 N CYS A 66 1.575 4.676 -0.815 1.00 0.00 N ATOM 600 CA CYS A 66 0.893 5.717 -0.044 1.00 0.00 C ATOM 601 C CYS A 66 1.852 6.803 0.507 1.00 0.00 C ATOM 602 O CYS A 66 1.833 7.159 1.688 1.00 0.00 O ATOM 603 CB CYS A 66 -0.048 5.063 0.983 1.00 0.00 C ATOM 604 SG CYS A 66 -1.022 3.632 0.403 1.00 0.00 S ATOM 0 H CYS A 66 1.133 4.520 -1.721 1.00 0.00 H new ATOM 0 HA CYS A 66 0.258 6.301 -0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.549 4.745 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.741 5.823 1.343 1.00 0.00 H new ATOM 609 N GLU A 67 2.734 7.309 -0.360 1.00 0.00 N ATOM 610 CA GLU A 67 3.705 8.377 -0.077 1.00 0.00 C ATOM 611 C GLU A 67 3.066 9.772 0.156 1.00 0.00 C ATOM 612 O GLU A 67 2.037 10.106 -0.434 1.00 0.00 O ATOM 613 CB GLU A 67 4.756 8.424 -1.212 1.00 0.00 C ATOM 614 CG GLU A 67 4.232 8.552 -2.659 1.00 0.00 C ATOM 615 CD GLU A 67 4.086 7.206 -3.411 1.00 0.00 C ATOM 616 OE1 GLU A 67 4.703 6.989 -4.485 1.00 0.00 O ATOM 617 OE2 GLU A 67 3.333 6.306 -2.991 1.00 0.00 O ATOM 0 H GLU A 67 2.796 6.973 -1.321 1.00 0.00 H new ATOM 0 HA GLU A 67 4.184 8.129 0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.423 9.264 -1.019 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.359 7.518 -1.151 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.262 9.049 -2.638 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.908 9.196 -3.221 1.00 0.00 H new ATOM 624 N LEU A 68 3.708 10.618 0.980 1.00 0.00 N ATOM 625 CA LEU A 68 3.262 11.990 1.330 1.00 0.00 C ATOM 626 C LEU A 68 4.163 13.085 0.721 1.00 0.00 C ATOM 627 O LEU A 68 4.065 14.265 1.075 1.00 0.00 O ATOM 628 CB LEU A 68 3.154 12.131 2.873 1.00 0.00 C ATOM 629 CG LEU A 68 1.871 11.614 3.552 1.00 0.00 C ATOM 630 CD1 LEU A 68 0.609 12.340 3.080 1.00 0.00 C ATOM 631 CD2 LEU A 68 1.664 10.118 3.356 1.00 0.00 C ATOM 0 H LEU A 68 4.582 10.363 1.440 1.00 0.00 H new ATOM 0 HA LEU A 68 2.276 12.140 0.891 1.00 0.00 H new ATOM 0 HB2 LEU A 68 4.002 11.610 3.317 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.263 13.187 3.122 1.00 0.00 H new ATOM 0 HG LEU A 68 2.025 11.822 4.611 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -0.260 11.931 3.595 1.00 0.00 H new ATOM 0 HD12 LEU A 68 0.696 13.403 3.304 1.00 0.00 H new ATOM 0 HD13 LEU A 68 0.492 12.204 2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 68 0.746 9.809 3.855 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.590 9.897 2.291 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.508 9.575 3.781 1.00 0.00 H new ATOM 643 N LYS A 69 5.055 12.703 -0.198 1.00 0.00 N ATOM 644 CA LYS A 69 6.032 13.587 -0.847 1.00 0.00 C ATOM 645 C LYS A 69 5.327 14.609 -1.754 1.00 0.00 C ATOM 646 O LYS A 69 4.647 14.236 -2.715 1.00 0.00 O ATOM 647 CB LYS A 69 7.067 12.743 -1.622 1.00 0.00 C ATOM 648 CG LYS A 69 7.757 11.647 -0.779 1.00 0.00 C ATOM 649 CD LYS A 69 8.683 12.173 0.333 1.00 0.00 C ATOM 650 CE LYS A 69 10.071 12.574 -0.189 1.00 0.00 C ATOM 651 NZ LYS A 69 10.931 11.385 -0.437 1.00 0.00 N ATOM 0 H LYS A 69 5.120 11.738 -0.522 1.00 0.00 H new ATOM 0 HA LYS A 69 6.564 14.155 -0.084 1.00 0.00 H new ATOM 0 HB2 LYS A 69 6.571 12.273 -2.471 1.00 0.00 H new ATOM 0 HB3 LYS A 69 7.830 13.408 -2.026 1.00 0.00 H new ATOM 0 HG2 LYS A 69 6.989 11.020 -0.326 1.00 0.00 H new ATOM 0 HG3 LYS A 69 8.338 11.009 -1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 69 8.217 13.035 0.811 1.00 0.00 H new ATOM 0 HD3 LYS A 69 8.796 11.406 1.099 1.00 0.00 H new ATOM 0 HE2 LYS A 69 9.962 13.143 -1.112 1.00 0.00 H new ATOM 0 HE3 LYS A 69 10.556 13.230 0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 11.859 11.695 -0.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 11.056 10.856 0.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 10.480 10.772 -1.146 1.00 0.00 H new ATOM 665 N ASN A 70 5.506 15.894 -1.437 1.00 0.00 N ATOM 666 CA ASN A 70 4.942 17.063 -2.136 1.00 0.00 C ATOM 667 C ASN A 70 6.042 18.036 -2.607 1.00 0.00 C ATOM 668 O ASN A 70 6.883 18.450 -1.775 1.00 0.00 O ATOM 669 CB ASN A 70 3.915 17.746 -1.204 1.00 0.00 C ATOM 670 CG ASN A 70 3.303 19.002 -1.810 1.00 0.00 C ATOM 671 OD1 ASN A 70 3.564 20.122 -1.391 1.00 0.00 O ATOM 672 ND2 ASN A 70 2.469 18.858 -2.816 1.00 0.00 N ATOM 673 OXT ASN A 70 6.063 18.365 -3.814 1.00 0.00 O ATOM 0 H ASN A 70 6.081 16.167 -0.640 1.00 0.00 H new ATOM 0 HA ASN A 70 4.435 16.734 -3.043 1.00 0.00 H new ATOM 0 HB2 ASN A 70 3.120 17.039 -0.969 1.00 0.00 H new ATOM 0 HB3 ASN A 70 4.402 18.003 -0.263 1.00 0.00 H new ATOM 0 HD21 ASN A 70 2.041 19.678 -3.245 1.00 0.00 H new ATOM 0 HD22 ASN A 70 2.250 17.926 -3.167 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.621 4.993 -5.581 1.00 0.00 CA