USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 494 hydrogens (10 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 28 CYS SG : rot -140:sc= -8.98! USER MOD Set 1.2: A 56 CYS SG : rot -70:sc= -1.07 USER MOD Set 2.1: A 27 HIS : no HE2:sc= -12.1! C(o=-15!,f=-18!) USER MOD Set 2.2: A 68 ITP O4 : rot -139:sc= 0.236 USER MOD Set 2.3: A 68 ITP O5 : rot 151:sc= -2.9! USER MOD Set 3.1: A 13 MET CE :methyl -130:sc= -0.336 (180deg=-1.3!) USER MOD Set 3.2: A 33 ASN : amide:sc= -0.399 K(o=-0.74,f=-3.6!) USER MOD Single : A 1 ARG N :NH3+ -148:sc= -0.0476 (180deg=-0.707) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN :FLIP amide:sc= -1.92 F(o=-4.1!,f=-1.9) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.282 F(o=-3.3,f=-0.28) USER MOD Single : A 11 ASN :FLIP amide:sc= -2.63 F(o=-7.2!,f=-2.6) USER MOD Single : A 17 LYS NZ :NH3+ -119:sc= -0.217 (180deg=-2.38!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.726 USER MOD Single : A 22 THR OG1 : rot -44:sc= 0.413 USER MOD Single : A 26 HIS : no HD1:sc= -4.23! X(o=-4.2!,f=-4.5) USER MOD Single : A 30 GLN :FLIP amide:sc= -1.82 F(o=-4!,f=-1.8) USER MOD Single : A 31 CYS SG : rot 86:sc= 1.11 USER MOD Single : A 40 SER OG : rot -160:sc= -0.489 USER MOD Single : A 42 LYS NZ :NH3+ 173:sc= 0.0246 (180deg=-0.264) USER MOD Single : A 43 ASN : amide:sc= -2.5! C(o=-2.5!,f=-7.1!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -110:sc= -0.109 (180deg=-0.828) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 0.573 K(o=0.57,f=-1.3) USER MOD Single : A 64 GLN : amide:sc= -0.279 X(o=-0.28,f=-0.28) USER MOD Single : A 68 ITP O2 : rot -96:sc= -1.55! USER MOD Single : A 68 ITP O6 : rot -23:sc= 0.561 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.628 -0.997 1.877 1.00 0.00 N ATOM 2 CA ARG A 1 13.078 -2.220 2.603 1.00 0.00 C ATOM 3 C ARG A 1 12.943 -3.451 1.703 1.00 0.00 C ATOM 4 O ARG A 1 13.888 -4.187 1.494 1.00 0.00 O ATOM 5 CB ARG A 1 12.143 -2.332 3.807 1.00 0.00 C ATOM 6 CG ARG A 1 12.269 -1.074 4.669 1.00 0.00 C ATOM 7 CD ARG A 1 12.425 -1.477 6.138 1.00 0.00 C ATOM 8 NE ARG A 1 13.894 -1.514 6.372 1.00 0.00 N ATOM 9 CZ ARG A 1 14.532 -0.422 6.692 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.551 -0.018 7.933 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.149 0.266 5.771 1.00 0.00 N ATOM 0 H1 ARG A 1 13.178 -0.177 2.204 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.774 -1.126 0.855 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.618 -0.834 2.065 1.00 0.00 H new ATOM 0 HA ARG A 1 14.124 -2.160 2.903 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.113 -2.454 3.471 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.394 -3.215 4.395 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.129 -0.485 4.349 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.388 -0.445 4.545 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.938 -0.759 6.798 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.970 -2.448 6.332 1.00 0.00 H new ATOM 0 HE ARG A 1 14.402 -2.394 6.282 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.067 -0.556 8.652 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.050 0.836 8.184 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.132 -0.050 4.801 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.648 1.120 6.021 1.00 0.00 H new ATOM 27 N LYS A 2 11.776 -3.680 1.169 1.00 0.00 N ATOM 28 CA LYS A 2 11.577 -4.861 0.282 1.00 0.00 C ATOM 29 C LYS A 2 10.212 -4.765 -0.413 1.00 0.00 C ATOM 30 O LYS A 2 9.872 -3.748 -0.983 1.00 0.00 O ATOM 31 CB LYS A 2 11.638 -6.070 1.219 1.00 0.00 C ATOM 32 CG LYS A 2 10.600 -5.911 2.330 1.00 0.00 C ATOM 33 CD LYS A 2 10.177 -7.293 2.835 1.00 0.00 C ATOM 34 CE LYS A 2 8.675 -7.481 2.611 1.00 0.00 C ATOM 35 NZ LYS A 2 8.032 -6.965 3.851 1.00 0.00 N ATOM 0 H LYS A 2 10.949 -3.099 1.309 1.00 0.00 H new ATOM 0 HA LYS A 2 12.326 -4.929 -0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.449 -6.986 0.660 1.00 0.00 H new ATOM 0 HB3 LYS A 2 12.635 -6.159 1.649 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.016 -5.324 3.149 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.732 -5.367 1.957 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.734 -8.070 2.310 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.413 -7.392 3.895 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.335 -6.932 1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.429 -8.530 2.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.999 -7.061 3.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.369 -7.511 4.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.278 -5.963 3.978 1.00 0.00 H new ATOM 49 N TRP A 3 9.424 -5.807 -0.376 1.00 0.00 N ATOM 50 CA TRP A 3 8.090 -5.750 -1.039 1.00 0.00 C ATOM 51 C TRP A 3 8.251 -5.384 -2.517 1.00 0.00 C ATOM 52 O TRP A 3 9.186 -5.801 -3.170 1.00 0.00 O ATOM 53 CB TRP A 3 7.327 -4.655 -0.293 1.00 0.00 C ATOM 54 CG TRP A 3 5.918 -5.097 -0.063 1.00 0.00 C ATOM 55 CD1 TRP A 3 5.215 -5.909 -0.885 1.00 0.00 C ATOM 56 CD2 TRP A 3 5.031 -4.769 1.046 1.00 0.00 C ATOM 57 NE1 TRP A 3 3.952 -6.099 -0.354 1.00 0.00 N ATOM 58 CE2 TRP A 3 3.790 -5.417 0.836 1.00 0.00 C ATOM 59 CE3 TRP A 3 5.181 -3.980 2.200 1.00 0.00 C ATOM 60 CZ2 TRP A 3 2.736 -5.285 1.740 1.00 0.00 C ATOM 61 CZ3 TRP A 3 4.121 -3.845 3.112 1.00 0.00 C ATOM 62 CH2 TRP A 3 2.900 -4.497 2.882 1.00 0.00 C ATOM 0 H TRP A 3 9.646 -6.691 0.083 1.00 0.00 H new ATOM 0 HA TRP A 3 7.568 -6.706 -1.005 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.813 -4.443 0.659 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.340 -3.730 -0.870 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.580 -6.339 -1.806 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.229 -6.673 -0.788 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.117 -3.475 2.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.798 -5.789 1.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.247 -3.236 3.995 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.088 -4.390 3.586 1.00 0.00 H new ATOM 73 N ALA A 4 7.346 -4.609 -3.050 1.00 0.00 N ATOM 74 CA ALA A 4 7.449 -4.218 -4.485 1.00 0.00 C ATOM 75 C ALA A 4 8.550 -3.169 -4.668 1.00 0.00 C ATOM 76 O ALA A 4 8.323 -2.106 -5.212 1.00 0.00 O ATOM 77 CB ALA A 4 6.083 -3.630 -4.836 1.00 0.00 C ATOM 0 H ALA A 4 6.540 -4.230 -2.554 1.00 0.00 H new ATOM 0 HA ALA A 4 7.704 -5.062 -5.126 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.079 -3.317 -5.880 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.311 -4.384 -4.680 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.883 -2.769 -4.199 1.00 0.00 H new ATOM 83 N GLU A 5 9.742 -3.462 -4.221 1.00 0.00 N ATOM 84 CA GLU A 5 10.861 -2.489 -4.368 1.00 0.00 C ATOM 85 C GLU A 5 10.373 -1.068 -4.075 1.00 0.00 C ATOM 86 O GLU A 5 10.371 -0.212 -4.936 1.00 0.00 O ATOM 87 CB GLU A 5 11.300 -2.619 -5.825 1.00 0.00 C ATOM 88 CG GLU A 5 11.877 -4.017 -6.058 1.00 0.00 C ATOM 89 CD GLU A 5 10.807 -4.914 -6.683 1.00 0.00 C ATOM 90 OE1 GLU A 5 10.265 -4.530 -7.707 1.00 0.00 O ATOM 91 OE2 GLU A 5 10.548 -5.970 -6.128 1.00 0.00 O ATOM 0 H GLU A 5 9.989 -4.337 -3.759 1.00 0.00 H new ATOM 0 HA GLU A 5 11.678 -2.688 -3.674 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.452 -2.448 -6.489 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.047 -1.861 -6.060 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.746 -3.959 -6.714 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.218 -4.443 -5.114 1.00 0.00 H new ATOM 98 N ASP A 6 9.960 -0.810 -2.865 1.00 0.00 N ATOM 99 CA ASP A 6 9.473 0.557 -2.521 1.00 0.00 C ATOM 100 C ASP A 6 10.642 1.439 -2.077 1.00 0.00 C ATOM 101 O ASP A 6 10.528 2.219 -1.153 1.00 0.00 O ATOM 102 CB ASP A 6 8.488 0.348 -1.369 1.00 0.00 C ATOM 103 CG ASP A 6 9.260 0.022 -0.089 1.00 0.00 C ATOM 104 OD1 ASP A 6 9.883 -1.026 -0.047 1.00 0.00 O ATOM 105 OD2 ASP A 6 9.212 0.825 0.828 1.00 0.00 O ATOM 0 H ASP A 6 9.938 -1.485 -2.100 1.00 0.00 H new ATOM 0 HA ASP A 6 9.006 1.056 -3.370 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.886 1.245 -1.224 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.800 -0.463 -1.608 1.00 0.00 H new ATOM 110 N ASN A 7 11.767 1.323 -2.728 1.00 0.00 N ATOM 111 CA ASN A 7 12.940 2.157 -2.339 1.00 0.00 C ATOM 112 C ASN A 7 13.537 2.847 -3.569 1.00 0.00 C ATOM 113 O ASN A 7 14.071 3.936 -3.482 1.00 0.00 O ATOM 114 CB ASN A 7 13.944 1.175 -1.733 1.00 0.00 C ATOM 115 CG ASN A 7 14.239 0.059 -2.738 1.00 0.00 C ATOM 116 OD1 ASN A 7 15.104 0.269 -3.691 1.00 0.00 O flip ATOM 117 ND2 ASN A 7 13.676 -1.015 -2.654 1.00 0.00 N flip ATOM 0 H ASN A 7 11.925 0.688 -3.511 1.00 0.00 H new ATOM 0 HA ASN A 7 12.668 2.946 -1.638 1.00 0.00 H new ATOM 0 HB2 ASN A 7 14.865 1.696 -1.471 1.00 0.00 H new ATOM 0 HB3 ASN A 7 13.544 0.752 -0.811 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.999 -1.179 -1.909 1.00 0.00 H new ATOM 0 HD22 ASN A 7 13.880 -1.752 -3.329 1.00 0.00 H new ATOM 124 N GLU A 8 13.456 2.225 -4.712 1.00 0.00 N ATOM 125 CA GLU A 8 14.027 2.851 -5.940 1.00 0.00 C ATOM 126 C GLU A 8 12.942 3.045 -7.003 1.00 0.00 C ATOM 127 O GLU A 8 13.165 3.676 -8.018 1.00 0.00 O ATOM 128 CB GLU A 8 15.086 1.863 -6.434 1.00 0.00 C ATOM 129 CG GLU A 8 16.437 2.572 -6.547 1.00 0.00 C ATOM 130 CD GLU A 8 17.158 2.099 -7.812 1.00 0.00 C ATOM 131 OE1 GLU A 8 16.748 2.501 -8.888 1.00 0.00 O ATOM 132 OE2 GLU A 8 18.106 1.343 -7.681 1.00 0.00 O ATOM 0 H GLU A 8 13.021 1.313 -4.850 1.00 0.00 H new ATOM 0 HA GLU A 8 14.446 3.836 -5.736 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.162 1.022 -5.745 1.00 0.00 H new ATOM 0 HB3 GLU A 8 14.795 1.457 -7.403 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.291 3.652 -6.581 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.046 2.360 -5.668 1.00 0.00 H new ATOM 139 N VAL A 9 11.773 2.504 -6.790 1.00 0.00 N ATOM 140 CA VAL A 9 10.691 2.660 -7.806 1.00 0.00 C ATOM 141 C VAL A 9 9.956 3.989 -7.627 1.00 0.00 C ATOM 142 O VAL A 9 8.827 4.027 -7.180 1.00 0.00 O ATOM 143 CB VAL A 9 9.728 1.503 -7.562 1.00 0.00 C ATOM 144 CG1 VAL A 9 8.736 1.427 -8.727 1.00 0.00 C ATOM 145 CG2 VAL A 9 10.509 0.191 -7.464 1.00 0.00 C ATOM 0 H VAL A 9 11.521 1.964 -5.962 1.00 0.00 H new ATOM 0 HA VAL A 9 11.099 2.654 -8.817 1.00 0.00 H new ATOM 0 HB VAL A 9 9.189 1.665 -6.628 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.043 0.602 -8.561 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.179 2.362 -8.792 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.279 1.263 -9.658 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.817 -0.632 -7.290 1.00 0.00 H new ATOM 0 HG22 VAL A 9 11.050 0.019 -8.395 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.218 0.250 -6.638 1.00 0.00 H new ATOM 155 N GLN A 10 10.573 5.076 -7.989 1.00 0.00 N ATOM 156 CA GLN A 10 9.886 6.393 -7.855 1.00 0.00 C ATOM 157 C GLN A 10 9.051 6.656 -9.109 1.00 0.00 C ATOM 158 O GLN A 10 9.073 7.732 -9.672 1.00 0.00 O ATOM 159 CB GLN A 10 11.009 7.424 -7.726 1.00 0.00 C ATOM 160 CG GLN A 10 12.072 6.901 -6.758 1.00 0.00 C ATOM 161 CD GLN A 10 11.413 6.525 -5.430 1.00 0.00 C ATOM 162 OE1 GLN A 10 11.140 5.272 -5.184 1.00 0.00 O flip ATOM 163 NE2 GLN A 10 11.142 7.378 -4.610 1.00 0.00 N flip ATOM 0 H GLN A 10 11.518 5.113 -8.370 1.00 0.00 H new ATOM 0 HA GLN A 10 9.213 6.432 -6.998 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.454 7.617 -8.702 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.608 8.371 -7.366 1.00 0.00 H new ATOM 0 HG2 GLN A 10 12.573 6.033 -7.186 1.00 0.00 H new ATOM 0 HG3 GLN A 10 12.836 7.661 -6.595 1.00 0.00 H new ATOM 0 HE21 GLN A 10 11.355 8.357 -4.803 1.00 0.00 H new ATOM 0 HE22 GLN A 10 10.701 7.116 -3.728 1.00 0.00 H new ATOM 172 N ASN A 11 8.317 5.668 -9.551 1.00 0.00 N ATOM 173 CA ASN A 11 7.484 5.842 -10.772 1.00 0.00 C ATOM 174 C ASN A 11 6.519 4.658 -10.935 1.00 0.00 C ATOM 175 O ASN A 11 6.931 3.518 -11.019 1.00 0.00 O ATOM 176 CB ASN A 11 8.490 5.877 -11.922 1.00 0.00 C ATOM 177 CG ASN A 11 8.004 6.864 -12.975 1.00 0.00 C ATOM 178 OD1 ASN A 11 6.725 7.011 -13.151 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 8.792 7.504 -13.643 1.00 0.00 N flip ATOM 0 H ASN A 11 8.260 4.747 -9.116 1.00 0.00 H new ATOM 0 HA ASN A 11 6.870 6.742 -10.732 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.473 6.172 -11.554 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.598 4.884 -12.358 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.795 7.385 -13.501 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.450 8.160 -14.345 1.00 0.00 H new ATOM 186 N CYS A 12 5.238 4.920 -10.981 1.00 0.00 N ATOM 187 CA CYS A 12 4.251 3.812 -11.139 1.00 0.00 C ATOM 188 C CYS A 12 4.704 2.848 -12.236 1.00 0.00 C ATOM 189 O CYS A 12 5.458 3.199 -13.121 1.00 0.00 O ATOM 190 CB CYS A 12 2.945 4.512 -11.528 1.00 0.00 C ATOM 191 SG CYS A 12 1.789 3.317 -12.247 1.00 0.00 S ATOM 0 H CYS A 12 4.833 5.854 -10.916 1.00 0.00 H new ATOM 0 HA CYS A 12 4.141 3.216 -10.233 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.498 4.979 -10.650 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.149 5.308 -12.244 1.00 0.00 H new ATOM 197 N MET A 13 4.244 1.631 -12.176 1.00 0.00 N ATOM 198 CA MET A 13 4.635 0.628 -13.201 1.00 0.00 C ATOM 199 C MET A 13 3.749 0.765 -14.443 1.00 0.00 C ATOM 200 O MET A 13 4.208 0.647 -15.561 1.00 0.00 O ATOM 201 CB MET A 13 4.406 -0.719 -12.517 1.00 0.00 C ATOM 202 CG MET A 13 5.632 -1.081 -11.678 1.00 0.00 C ATOM 203 SD MET A 13 7.069 -1.265 -12.759 1.00 0.00 S ATOM 204 CE MET A 13 6.512 -2.763 -13.602 1.00 0.00 C ATOM 0 H MET A 13 3.610 1.286 -11.455 1.00 0.00 H new ATOM 0 HA MET A 13 5.664 0.750 -13.540 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.520 -0.671 -11.884 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.222 -1.491 -13.264 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.819 -0.306 -10.935 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.452 -2.008 -11.133 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.308 -3.507 -13.585 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.633 -3.161 -13.095 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.258 -2.526 -14.635 1.00 0.00 H new ATOM 214 N ALA A 14 2.483 1.007 -14.251 1.00 0.00 N ATOM 215 CA ALA A 14 1.563 1.147 -15.416 1.00 0.00 C ATOM 216 C ALA A 14 1.508 2.605 -15.889 1.00 0.00 C ATOM 217 O ALA A 14 2.099 2.963 -16.887 1.00 0.00 O ATOM 218 CB ALA A 14 0.197 0.698 -14.894 1.00 0.00 C ATOM 0 H ALA A 14 2.044 1.114 -13.337 1.00 0.00 H new ATOM 0 HA ALA A 14 1.890 0.556 -16.271 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.540 0.771 -15.694 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.260 -0.335 -14.552 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.103 1.337 -14.064 1.00 0.00 H new ATOM 224 N CYS A 15 0.803 3.450 -15.182 1.00 0.00 N ATOM 225 CA CYS A 15 0.718 4.881 -15.601 1.00 0.00 C ATOM 226 C CYS A 15 2.123 5.430 -15.844 1.00 0.00 C ATOM 227 O CYS A 15 2.331 6.302 -16.665 1.00 0.00 O ATOM 228 CB CYS A 15 0.060 5.609 -14.427 1.00 0.00 C ATOM 229 SG CYS A 15 -1.739 5.478 -14.564 1.00 0.00 S ATOM 0 H CYS A 15 0.285 3.213 -14.336 1.00 0.00 H new ATOM 0 HA CYS A 15 0.151 5.009 -16.523 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.395 5.177 -13.484 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.359 6.657 -14.422 1.00 0.00 H new ATOM 235 N GLY A 16 3.087 4.921 -15.132 1.00 0.00 N ATOM 236 CA GLY A 16 4.482 5.406 -15.314 1.00 0.00 C ATOM 237 C GLY A 16 4.558 6.894 -14.968 1.00 0.00 C ATOM 238 O GLY A 16 5.257 7.653 -15.611 1.00 0.00 O ATOM 0 H GLY A 16 2.969 4.189 -14.431 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.161 4.839 -14.677 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.802 5.245 -16.343 1.00 0.00 H new ATOM 242 N LYS A 17 3.851 7.319 -13.955 1.00 0.00 N ATOM 243 CA LYS A 17 3.894 8.761 -13.570 1.00 0.00 C ATOM 244 C LYS A 17 4.995 9.002 -12.534 1.00 0.00 C ATOM 245 O LYS A 17 5.029 8.379 -11.492 1.00 0.00 O ATOM 246 CB LYS A 17 2.515 9.063 -12.980 1.00 0.00 C ATOM 247 CG LYS A 17 2.421 8.513 -11.554 1.00 0.00 C ATOM 248 CD LYS A 17 0.974 8.615 -11.055 1.00 0.00 C ATOM 249 CE LYS A 17 0.392 9.983 -11.428 1.00 0.00 C ATOM 250 NZ LYS A 17 -0.911 10.056 -10.710 1.00 0.00 N ATOM 0 H LYS A 17 3.247 6.733 -13.379 1.00 0.00 H new ATOM 0 HA LYS A 17 4.117 9.406 -14.420 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.341 10.139 -12.975 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.739 8.617 -13.602 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.751 7.474 -11.532 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.084 9.072 -10.894 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.371 7.821 -11.495 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.942 8.478 -9.974 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.057 10.791 -11.123 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.255 10.073 -12.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.683 10.154 -11.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.051 9.187 -10.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.910 10.877 -10.072 1.00 0.00 H new ATOM 264 N GLY A 18 5.897 9.903 -12.812 1.00 0.00 N ATOM 265 CA GLY A 18 6.994 10.182 -11.843 1.00 0.00 C ATOM 266 C GLY A 18 6.396 10.592 -10.498 1.00 0.00 C ATOM 267 O GLY A 18 6.072 11.742 -10.273 1.00 0.00 O ATOM 0 H GLY A 18 5.922 10.458 -13.668 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.619 9.297 -11.720 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.637 10.976 -12.224 1.00 0.00 H new ATOM 271 N PHE A 19 6.245 9.657 -9.604 1.00 0.00 N ATOM 272 CA PHE A 19 5.667 9.975 -8.267 1.00 0.00 C ATOM 273 C PHE A 19 6.206 11.309 -7.746 1.00 0.00 C ATOM 274 O PHE A 19 7.354 11.653 -7.951 1.00 0.00 O ATOM 275 CB PHE A 19 6.112 8.824 -7.368 1.00 0.00 C ATOM 276 CG PHE A 19 5.381 7.572 -7.778 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.998 7.610 -7.977 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.084 6.376 -7.965 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.315 6.451 -8.359 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.402 5.217 -8.350 1.00 0.00 C ATOM 281 CZ PHE A 19 4.017 5.257 -8.546 1.00 0.00 C ATOM 0 H PHE A 19 6.499 8.679 -9.742 1.00 0.00 H new ATOM 0 HA PHE A 19 4.582 10.075 -8.301 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.189 8.676 -7.451 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.902 9.058 -6.324 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.457 8.534 -7.836 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.153 6.348 -7.812 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.246 6.479 -8.509 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.943 4.294 -8.496 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.489 4.363 -8.843 1.00 0.00 H new ATOM 291 N SER A 20 5.381 12.062 -7.071 1.00 0.00 N ATOM 292 CA SER A 20 5.832 13.375 -6.529 1.00 0.00 C ATOM 293 C SER A 20 5.147 13.643 -5.188 1.00 0.00 C ATOM 294 O SER A 20 4.959 12.749 -4.387 1.00 0.00 O ATOM 295 CB SER A 20 5.398 14.405 -7.571 1.00 0.00 C ATOM 296 OG SER A 20 5.568 13.860 -8.874 1.00 0.00 O ATOM 0 H SER A 20 4.410 11.823 -6.871 1.00 0.00 H new ATOM 0 HA SER A 20 6.907 13.408 -6.354 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.355 14.681 -7.413 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.988 15.316 -7.466 1.00 0.00 H new ATOM 0 HG SER A 20 5.289 14.519 -9.543 1.00 0.00 H new ATOM 302 N VAL A 21 4.769 14.866 -4.936 1.00 0.00 N ATOM 303 CA VAL A 21 4.094 15.184 -3.646 1.00 0.00 C ATOM 304 C VAL A 21 2.578 15.028 -3.790 1.00 0.00 C ATOM 305 O VAL A 21 1.899 14.598 -2.880 1.00 0.00 O ATOM 306 CB VAL A 21 4.460 16.639 -3.356 1.00 0.00 C ATOM 307 CG1 VAL A 21 3.659 17.140 -2.151 1.00 0.00 C ATOM 308 CG2 VAL A 21 5.954 16.733 -3.046 1.00 0.00 C ATOM 0 H VAL A 21 4.898 15.658 -5.566 1.00 0.00 H new ATOM 0 HA VAL A 21 4.405 14.518 -2.841 1.00 0.00 H new ATOM 0 HB VAL A 21 4.226 17.252 -4.226 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.921 18.178 -1.946 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.593 17.071 -2.369 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.891 16.528 -1.280 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.218 17.770 -2.839 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.184 16.119 -2.175 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.526 16.377 -3.903 1.00 0.00 H new ATOM 318 N THR A 22 2.044 15.373 -4.929 1.00 0.00 N ATOM 319 CA THR A 22 0.571 15.247 -5.132 1.00 0.00 C ATOM 320 C THR A 22 0.224 13.858 -5.677 1.00 0.00 C ATOM 321 O THR A 22 -0.904 13.586 -6.039 1.00 0.00 O ATOM 322 CB THR A 22 0.219 16.330 -6.154 1.00 0.00 C ATOM 323 OG1 THR A 22 -1.192 16.406 -6.296 1.00 0.00 O ATOM 324 CG2 THR A 22 0.854 15.987 -7.501 1.00 0.00 C ATOM 0 H THR A 22 2.563 15.737 -5.728 1.00 0.00 H new ATOM 0 HA THR A 22 0.015 15.367 -4.202 1.00 0.00 H new ATOM 0 HB THR A 22 0.600 17.292 -5.811 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.564 15.501 -6.357 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.603 16.759 -8.229 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.937 15.932 -7.389 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.476 15.025 -7.847 1.00 0.00 H new ATOM 332 N VAL A 23 1.185 12.976 -5.737 1.00 0.00 N ATOM 333 CA VAL A 23 0.910 11.604 -6.255 1.00 0.00 C ATOM 334 C VAL A 23 1.592 10.560 -5.366 1.00 0.00 C ATOM 335 O VAL A 23 2.690 10.762 -4.888 1.00 0.00 O ATOM 336 CB VAL A 23 1.510 11.584 -7.661 1.00 0.00 C ATOM 337 CG1 VAL A 23 1.240 10.225 -8.313 1.00 0.00 C ATOM 338 CG2 VAL A 23 0.868 12.688 -8.503 1.00 0.00 C ATOM 0 H VAL A 23 2.149 13.146 -5.450 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.155 11.370 -6.263 1.00 0.00 H new ATOM 0 HB VAL A 23 2.586 11.750 -7.599 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.668 10.211 -9.315 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.695 9.437 -7.713 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.165 10.059 -8.375 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.295 12.675 -9.506 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.207 12.520 -8.564 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.059 13.656 -8.040 1.00 0.00 H new ATOM 348 N ARG A 24 0.949 9.449 -5.136 1.00 0.00 N ATOM 349 CA ARG A 24 1.562 8.399 -4.273 1.00 0.00 C ATOM 350 C ARG A 24 1.992 7.195 -5.117 1.00 0.00 C ATOM 351 O ARG A 24 1.920 7.218 -6.331 1.00 0.00 O ATOM 352 CB ARG A 24 0.460 8.005 -3.290 1.00 0.00 C ATOM 353 CG ARG A 24 0.208 9.161 -2.319 1.00 0.00 C ATOM 354 CD ARG A 24 -0.071 8.605 -0.921 1.00 0.00 C ATOM 355 NE ARG A 24 1.193 8.816 -0.159 1.00 0.00 N ATOM 356 CZ ARG A 24 1.174 9.466 0.974 1.00 0.00 C ATOM 357 NH1 ARG A 24 0.471 10.558 1.090 1.00 0.00 N ATOM 358 NH2 ARG A 24 1.858 9.020 1.992 1.00 0.00 N ATOM 0 H ARG A 24 0.027 9.222 -5.508 1.00 0.00 H new ATOM 0 HA ARG A 24 2.456 8.756 -3.762 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.455 7.763 -3.830 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.751 7.110 -2.740 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.074 9.822 -2.292 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.638 9.758 -2.660 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.906 9.123 -0.450 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.334 7.548 -0.963 1.00 0.00 H new ATOM 0 HE ARG A 24 2.074 8.452 -0.523 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.065 10.906 0.295 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.457 11.064 1.975 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.407 8.165 1.902 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.844 9.527 2.877 1.00 0.00 H new ATOM 372 N ARG A 25 2.445 6.144 -4.487 1.00 0.00 N ATOM 373 CA ARG A 25 2.887 4.943 -5.263 1.00 0.00 C ATOM 374 C ARG A 25 2.349 3.669 -4.626 1.00 0.00 C ATOM 375 O ARG A 25 3.091 2.901 -4.053 1.00 0.00 O ATOM 376 CB ARG A 25 4.425 4.916 -5.214 1.00 0.00 C ATOM 377 CG ARG A 25 4.976 6.174 -4.550 1.00 0.00 C ATOM 378 CD ARG A 25 6.505 6.095 -4.494 1.00 0.00 C ATOM 379 NE ARG A 25 6.929 7.319 -3.759 1.00 0.00 N ATOM 380 CZ ARG A 25 7.228 7.246 -2.491 1.00 0.00 C ATOM 381 NH1 ARG A 25 8.115 6.383 -2.077 1.00 0.00 N ATOM 382 NH2 ARG A 25 6.642 8.039 -1.637 1.00 0.00 N ATOM 0 H ARG A 25 2.529 6.063 -3.474 1.00 0.00 H new ATOM 0 HA ARG A 25 2.516 4.998 -6.287 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.759 4.035 -4.665 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.823 4.831 -6.225 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.667 7.058 -5.108 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.569 6.275 -3.544 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.835 5.192 -3.980 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.935 6.067 -5.495 1.00 0.00 H new ATOM 0 HE ARG A 25 6.986 8.213 -4.246 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.575 5.765 -2.745 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.348 6.327 -1.086 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.951 8.715 -1.961 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.875 7.983 -0.646 1.00 0.00 H new ATOM 396 N HIS A 26 1.079 3.424 -4.725 1.00 0.00 N ATOM 397 CA HIS A 26 0.538 2.181 -4.124 1.00 0.00 C ATOM 398 C HIS A 26 0.997 0.981 -4.960 1.00 0.00 C ATOM 399 O HIS A 26 0.807 0.951 -6.160 1.00 0.00 O ATOM 400 CB HIS A 26 -0.981 2.339 -4.171 1.00 0.00 C ATOM 401 CG HIS A 26 -1.362 3.639 -3.519 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.636 3.734 -2.164 1.00 0.00 N ATOM 403 CD2 HIS A 26 -1.510 4.908 -4.021 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.931 5.020 -1.899 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.869 5.779 -2.997 1.00 0.00 N ATOM 0 H HIS A 26 0.397 4.023 -5.191 1.00 0.00 H new ATOM 0 HA HIS A 26 0.881 2.016 -3.103 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.329 2.320 -5.204 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.462 1.506 -3.658 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.369 5.188 -5.055 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.187 5.393 -0.918 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.047 6.781 -3.069 1.00 0.00 H new ATOM 413 N HIS A 27 1.612 -0.002 -4.355 1.00 0.00 N ATOM 414 CA HIS A 27 2.080 -1.165 -5.161 1.00 0.00 C ATOM 415 C HIS A 27 1.194 -2.389 -4.933 1.00 0.00 C ATOM 416 O HIS A 27 0.688 -2.612 -3.852 1.00 0.00 O ATOM 417 CB HIS A 27 3.526 -1.439 -4.729 1.00 0.00 C ATOM 418 CG HIS A 27 3.641 -1.579 -3.233 1.00 0.00 C ATOM 419 ND1 HIS A 27 2.651 -2.148 -2.443 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.662 -1.255 -2.375 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.098 -2.151 -1.175 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.318 -1.618 -1.076 1.00 0.00 N ATOM 0 H HIS A 27 1.807 -0.050 -3.355 1.00 0.00 H new ATOM 0 HA HIS A 27 2.026 -0.946 -6.227 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.883 -2.350 -5.209 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.168 -0.627 -5.069 1.00 0.00 H new ATOM 0 HD1 HIS A 27 1.749 -2.499 -2.766 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.592 -0.789 -2.664 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.537 -2.538 -0.337 1.00 0.00 H new ATOM 430 N CYS A 28 1.010 -3.189 -5.948 1.00 0.00 N ATOM 431 CA CYS A 28 0.163 -4.405 -5.794 1.00 0.00 C ATOM 432 C CYS A 28 0.865 -5.412 -4.885 1.00 0.00 C ATOM 433 O CYS A 28 1.943 -5.889 -5.186 1.00 0.00 O ATOM 434 CB CYS A 28 0.018 -4.968 -7.207 1.00 0.00 C ATOM 435 SG CYS A 28 -1.190 -6.317 -7.197 1.00 0.00 S ATOM 0 H CYS A 28 1.410 -3.053 -6.877 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.805 -4.185 -5.345 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.303 -4.183 -7.892 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.981 -5.330 -7.566 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.777 -7.275 -7.972 1.00 0.00 H new ATOM 441 N ARG A 29 0.264 -5.731 -3.770 1.00 0.00 N ATOM 442 CA ARG A 29 0.895 -6.701 -2.832 1.00 0.00 C ATOM 443 C ARG A 29 0.792 -8.124 -3.386 1.00 0.00 C ATOM 444 O ARG A 29 1.334 -9.056 -2.826 1.00 0.00 O ATOM 445 CB ARG A 29 0.094 -6.577 -1.535 1.00 0.00 C ATOM 446 CG ARG A 29 0.121 -5.127 -1.050 1.00 0.00 C ATOM 447 CD ARG A 29 -1.302 -4.674 -0.720 1.00 0.00 C ATOM 448 NE ARG A 29 -1.131 -3.543 0.236 1.00 0.00 N ATOM 449 CZ ARG A 29 -0.925 -2.332 -0.209 1.00 0.00 C ATOM 450 NH1 ARG A 29 -0.742 -2.122 -1.484 1.00 0.00 N ATOM 451 NH2 ARG A 29 -0.899 -1.329 0.625 1.00 0.00 N ATOM 0 H ARG A 29 -0.638 -5.361 -3.469 1.00 0.00 H new ATOM 0 HA ARG A 29 1.955 -6.495 -2.682 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.935 -6.897 -1.700 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.514 -7.234 -0.773 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.756 -5.039 -0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.550 -4.483 -1.818 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.834 -4.357 -1.617 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.881 -5.483 -0.276 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.175 -3.715 1.240 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.759 -2.905 -2.137 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.582 -1.175 -1.827 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.039 -1.491 1.622 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.738 -0.383 0.280 1.00 0.00 H new ATOM 465 N GLN A 30 0.103 -8.304 -4.482 1.00 0.00 N ATOM 466 CA GLN A 30 -0.022 -9.675 -5.058 1.00 0.00 C ATOM 467 C GLN A 30 1.118 -9.931 -6.046 1.00 0.00 C ATOM 468 O GLN A 30 1.807 -10.928 -5.972 1.00 0.00 O ATOM 469 CB GLN A 30 -1.368 -9.682 -5.782 1.00 0.00 C ATOM 470 CG GLN A 30 -2.426 -10.346 -4.897 1.00 0.00 C ATOM 471 CD GLN A 30 -3.112 -11.470 -5.676 1.00 0.00 C ATOM 472 OE1 GLN A 30 -4.069 -11.176 -6.515 1.00 0.00 O flip ATOM 473 NE2 GLN A 30 -2.774 -12.626 -5.522 1.00 0.00 N flip ATOM 0 H GLN A 30 -0.375 -7.567 -5.000 1.00 0.00 H new ATOM 0 HA GLN A 30 0.032 -10.452 -4.295 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.668 -8.662 -6.022 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.281 -10.219 -6.727 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.962 -10.745 -3.995 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.163 -9.609 -4.577 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.027 -12.856 -4.867 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.237 -13.367 -6.048 1.00 0.00 H new ATOM 482 N CYS A 31 1.316 -9.034 -6.972 1.00 0.00 N ATOM 483 CA CYS A 31 2.406 -9.214 -7.971 1.00 0.00 C ATOM 484 C CYS A 31 3.710 -8.606 -7.448 1.00 0.00 C ATOM 485 O CYS A 31 4.785 -9.120 -7.686 1.00 0.00 O ATOM 486 CB CYS A 31 1.921 -8.464 -9.210 1.00 0.00 C ATOM 487 SG CYS A 31 0.657 -9.450 -10.047 1.00 0.00 S ATOM 0 H CYS A 31 0.767 -8.181 -7.080 1.00 0.00 H new ATOM 0 HA CYS A 31 2.612 -10.264 -8.180 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.513 -7.494 -8.926 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.756 -8.274 -9.884 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.504 -9.213 -9.511 1.00 0.00 H new ATOM 493 N GLY A 32 3.623 -7.516 -6.737 1.00 0.00 N ATOM 494 CA GLY A 32 4.857 -6.878 -6.198 1.00 0.00 C ATOM 495 C GLY A 32 5.300 -5.746 -7.126 1.00 0.00 C ATOM 496 O GLY A 32 6.478 -5.537 -7.343 1.00 0.00 O ATOM 0 H GLY A 32 2.751 -7.040 -6.506 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.669 -6.488 -5.197 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.651 -7.619 -6.108 1.00 0.00 H new ATOM 500 N ASN A 33 4.371 -5.010 -7.674 1.00 0.00 N ATOM 501 CA ASN A 33 4.760 -3.889 -8.588 1.00 0.00 C ATOM 502 C ASN A 33 4.299 -2.550 -8.007 1.00 0.00 C ATOM 503 O ASN A 33 3.382 -2.492 -7.214 1.00 0.00 O ATOM 504 CB ASN A 33 4.050 -4.174 -9.913 1.00 0.00 C ATOM 505 CG ASN A 33 5.043 -4.789 -10.901 1.00 0.00 C ATOM 506 OD1 ASN A 33 6.241 -4.660 -10.736 1.00 0.00 O ATOM 507 ND2 ASN A 33 4.595 -5.455 -11.929 1.00 0.00 N ATOM 0 H ASN A 33 3.368 -5.132 -7.533 1.00 0.00 H new ATOM 0 HA ASN A 33 5.840 -3.826 -8.718 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.213 -4.854 -9.751 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.637 -3.252 -10.322 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.249 -5.867 -12.594 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.590 -5.564 -12.068 1.00 0.00 H new ATOM 514 N ILE A 34 4.925 -1.469 -8.397 1.00 0.00 N ATOM 515 CA ILE A 34 4.516 -0.143 -7.863 1.00 0.00 C ATOM 516 C ILE A 34 3.475 0.491 -8.780 1.00 0.00 C ATOM 517 O ILE A 34 3.646 0.558 -9.981 1.00 0.00 O ATOM 518 CB ILE A 34 5.792 0.696 -7.842 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.712 0.185 -6.727 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.432 2.163 -7.586 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.178 0.636 -5.368 1.00 0.00 C ATOM 0 H ILE A 34 5.699 -1.451 -9.061 1.00 0.00 H new ATOM 0 HA ILE A 34 4.068 -0.220 -6.872 1.00 0.00 H new ATOM 0 HB ILE A 34 6.304 0.614 -8.801 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.771 -0.903 -6.762 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.723 0.564 -6.875 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.342 2.763 -7.571 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.775 2.520 -8.379 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.923 2.251 -6.626 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.835 0.270 -4.579 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.142 1.725 -5.334 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.175 0.235 -5.220 1.00 0.00 H new ATOM 533 N PHE A 35 2.398 0.954 -8.222 1.00 0.00 N ATOM 534 CA PHE A 35 1.342 1.583 -9.055 1.00 0.00 C ATOM 535 C PHE A 35 0.929 2.917 -8.435 1.00 0.00 C ATOM 536 O PHE A 35 1.032 3.112 -7.241 1.00 0.00 O ATOM 537 CB PHE A 35 0.191 0.580 -9.038 1.00 0.00 C ATOM 538 CG PHE A 35 0.612 -0.677 -9.769 1.00 0.00 C ATOM 539 CD1 PHE A 35 1.048 -0.607 -11.101 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.565 -1.916 -9.116 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.435 -1.772 -11.775 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.950 -3.081 -9.793 1.00 0.00 C ATOM 543 CZ PHE A 35 1.385 -3.008 -11.122 1.00 0.00 C ATOM 0 H PHE A 35 2.202 0.924 -7.221 1.00 0.00 H new ATOM 0 HA PHE A 35 1.668 1.799 -10.073 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.084 0.342 -8.010 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.690 1.012 -9.512 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.085 0.346 -11.607 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.232 -1.973 -8.090 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.772 -1.716 -12.799 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.911 -4.036 -9.289 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.682 -3.906 -11.643 1.00 0.00 H new ATOM 553 N CYS A 36 0.473 3.843 -9.232 1.00 0.00 N ATOM 554 CA CYS A 36 0.074 5.162 -8.670 1.00 0.00 C ATOM 555 C CYS A 36 -1.317 5.070 -8.041 1.00 0.00 C ATOM 556 O CYS A 36 -2.045 4.122 -8.256 1.00 0.00 O ATOM 557 CB CYS A 36 0.072 6.124 -9.860 1.00 0.00 C ATOM 558 SG CYS A 36 -1.061 5.518 -11.133 1.00 0.00 S ATOM 0 H CYS A 36 0.360 3.744 -10.241 1.00 0.00 H new ATOM 0 HA CYS A 36 0.752 5.497 -7.885 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.230 7.119 -9.535 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.078 6.214 -10.269 1.00 0.00 H new ATOM 564 N ALA A 37 -1.690 6.050 -7.265 1.00 0.00 N ATOM 565 CA ALA A 37 -3.033 6.024 -6.619 1.00 0.00 C ATOM 566 C ALA A 37 -4.115 5.704 -7.655 1.00 0.00 C ATOM 567 O ALA A 37 -5.204 5.282 -7.319 1.00 0.00 O ATOM 568 CB ALA A 37 -3.228 7.434 -6.058 1.00 0.00 C ATOM 0 H ALA A 37 -1.122 6.869 -7.050 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.103 5.262 -5.843 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.198 7.498 -5.564 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.439 7.651 -5.338 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.186 8.158 -6.872 1.00 0.00 H new ATOM 574 N GLU A 38 -3.827 5.909 -8.912 1.00 0.00 N ATOM 575 CA GLU A 38 -4.844 5.626 -9.964 1.00 0.00 C ATOM 576 C GLU A 38 -4.786 4.158 -10.403 1.00 0.00 C ATOM 577 O GLU A 38 -5.794 3.569 -10.743 1.00 0.00 O ATOM 578 CB GLU A 38 -4.470 6.541 -11.130 1.00 0.00 C ATOM 579 CG GLU A 38 -5.743 7.099 -11.769 1.00 0.00 C ATOM 580 CD GLU A 38 -5.459 7.490 -13.220 1.00 0.00 C ATOM 581 OE1 GLU A 38 -4.471 8.167 -13.448 1.00 0.00 O ATOM 582 OE2 GLU A 38 -6.235 7.103 -14.079 1.00 0.00 O ATOM 0 H GLU A 38 -2.933 6.260 -9.255 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.857 5.803 -9.604 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.839 7.357 -10.778 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.892 5.987 -11.870 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.538 6.354 -11.731 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.093 7.967 -11.210 1.00 0.00 H new ATOM 589 N CYS A 39 -3.623 3.558 -10.412 1.00 0.00 N ATOM 590 CA CYS A 39 -3.535 2.133 -10.845 1.00 0.00 C ATOM 591 C CYS A 39 -3.838 1.195 -9.673 1.00 0.00 C ATOM 592 O CYS A 39 -4.590 0.250 -9.801 1.00 0.00 O ATOM 593 CB CYS A 39 -2.099 1.944 -11.334 1.00 0.00 C ATOM 594 SG CYS A 39 -2.071 2.014 -13.143 1.00 0.00 S ATOM 0 H CYS A 39 -2.739 3.989 -10.141 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.259 1.901 -11.626 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.456 2.720 -10.918 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.708 0.987 -10.989 1.00 0.00 H new ATOM 600 N SER A 40 -3.259 1.447 -8.530 1.00 0.00 N ATOM 601 CA SER A 40 -3.520 0.564 -7.356 1.00 0.00 C ATOM 602 C SER A 40 -4.720 1.081 -6.558 1.00 0.00 C ATOM 603 O SER A 40 -4.853 0.817 -5.379 1.00 0.00 O ATOM 604 CB SER A 40 -2.246 0.632 -6.515 1.00 0.00 C ATOM 605 OG SER A 40 -1.599 -0.634 -6.542 1.00 0.00 O ATOM 0 H SER A 40 -2.619 2.223 -8.358 1.00 0.00 H new ATOM 0 HA SER A 40 -3.756 -0.457 -7.655 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.580 1.402 -6.904 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.488 0.908 -5.489 1.00 0.00 H new ATOM 0 HG SER A 40 -0.984 -0.703 -5.782 1.00 0.00 H new ATOM 611 N ALA A 41 -5.592 1.818 -7.189 1.00 0.00 N ATOM 612 CA ALA A 41 -6.783 2.355 -6.464 1.00 0.00 C ATOM 613 C ALA A 41 -7.842 1.262 -6.278 1.00 0.00 C ATOM 614 O ALA A 41 -8.924 1.515 -5.789 1.00 0.00 O ATOM 615 CB ALA A 41 -7.321 3.467 -7.361 1.00 0.00 C ATOM 0 H ALA A 41 -5.533 2.073 -8.175 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.525 2.715 -5.468 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.200 3.915 -6.898 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.554 4.229 -7.495 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.594 3.052 -8.331 1.00 0.00 H new ATOM 621 N LYS A 42 -7.543 0.051 -6.666 1.00 0.00 N ATOM 622 CA LYS A 42 -8.542 -1.046 -6.508 1.00 0.00 C ATOM 623 C LYS A 42 -8.132 -1.983 -5.368 1.00 0.00 C ATOM 624 O LYS A 42 -6.977 -2.065 -5.003 1.00 0.00 O ATOM 625 CB LYS A 42 -8.531 -1.794 -7.842 1.00 0.00 C ATOM 626 CG LYS A 42 -9.191 -0.930 -8.917 1.00 0.00 C ATOM 627 CD LYS A 42 -9.933 -1.828 -9.907 1.00 0.00 C ATOM 628 CE LYS A 42 -11.009 -1.011 -10.623 1.00 0.00 C ATOM 629 NZ LYS A 42 -10.291 0.174 -11.171 1.00 0.00 N ATOM 0 H LYS A 42 -6.654 -0.225 -7.084 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.532 -0.663 -6.263 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.507 -2.031 -8.129 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.062 -2.741 -7.745 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.885 -0.226 -8.458 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.437 -0.340 -9.439 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.234 -2.245 -10.632 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.387 -2.669 -9.383 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.480 -1.589 -11.418 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.800 -0.711 -9.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.936 0.722 -11.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.960 0.772 -10.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.475 -0.143 -11.733 1.00 0.00 H new ATOM 643 N ASN A 43 -9.073 -2.690 -4.807 1.00 0.00 N ATOM 644 CA ASN A 43 -8.744 -3.627 -3.694 1.00 0.00 C ATOM 645 C ASN A 43 -9.595 -4.893 -3.810 1.00 0.00 C ATOM 646 O ASN A 43 -10.598 -4.916 -4.493 1.00 0.00 O ATOM 647 CB ASN A 43 -9.088 -2.862 -2.416 1.00 0.00 C ATOM 648 CG ASN A 43 -7.871 -2.052 -1.965 1.00 0.00 C ATOM 649 OD1 ASN A 43 -7.093 -2.506 -1.150 1.00 0.00 O ATOM 650 ND2 ASN A 43 -7.674 -0.864 -2.465 1.00 0.00 N ATOM 0 H ASN A 43 -10.058 -2.660 -5.071 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.700 -3.941 -3.709 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.935 -2.199 -2.593 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -9.386 -3.558 -1.632 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.866 -0.315 -2.172 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.328 -0.484 -3.149 1.00 0.00 H new ATOM 657 N ALA A 44 -9.204 -5.946 -3.150 1.00 0.00 N ATOM 658 CA ALA A 44 -9.997 -7.205 -3.233 1.00 0.00 C ATOM 659 C ALA A 44 -9.793 -8.049 -1.972 1.00 0.00 C ATOM 660 O ALA A 44 -8.687 -8.212 -1.495 1.00 0.00 O ATOM 661 CB ALA A 44 -9.451 -7.936 -4.459 1.00 0.00 C ATOM 0 H ALA A 44 -8.374 -5.991 -2.559 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.067 -7.012 -3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -9.985 -8.877 -4.589 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.589 -7.315 -5.344 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.389 -8.138 -4.319 1.00 0.00 H new ATOM 667 N LEU A 45 -10.849 -8.591 -1.432 1.00 0.00 N ATOM 668 CA LEU A 45 -10.711 -9.429 -0.209 1.00 0.00 C ATOM 669 C LEU A 45 -10.369 -10.868 -0.602 1.00 0.00 C ATOM 670 O LEU A 45 -10.827 -11.371 -1.608 1.00 0.00 O ATOM 671 CB LEU A 45 -12.077 -9.372 0.473 1.00 0.00 C ATOM 672 CG LEU A 45 -11.887 -9.097 1.965 1.00 0.00 C ATOM 673 CD1 LEU A 45 -13.224 -8.686 2.584 1.00 0.00 C ATOM 674 CD2 LEU A 45 -11.374 -10.365 2.653 1.00 0.00 C ATOM 0 H LEU A 45 -11.801 -8.490 -1.785 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.917 -9.075 0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.689 -8.590 0.023 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.607 -10.314 0.330 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.164 -8.292 2.098 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -13.088 -8.490 3.648 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -13.590 -7.784 2.093 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -13.948 -9.490 2.453 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.238 -10.172 3.717 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -12.098 -11.169 2.520 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.421 -10.658 2.212 1.00 0.00 H new ATOM 686 N THR A 46 -9.565 -11.532 0.181 1.00 0.00 N ATOM 687 CA THR A 46 -9.196 -12.936 -0.156 1.00 0.00 C ATOM 688 C THR A 46 -9.339 -13.833 1.075 1.00 0.00 C ATOM 689 O THR A 46 -9.159 -13.391 2.192 1.00 0.00 O ATOM 690 CB THR A 46 -7.736 -12.863 -0.604 1.00 0.00 C ATOM 691 OG1 THR A 46 -6.967 -12.201 0.389 1.00 0.00 O ATOM 692 CG2 THR A 46 -7.645 -12.091 -1.921 1.00 0.00 C ATOM 0 H THR A 46 -9.149 -11.165 1.037 1.00 0.00 H new ATOM 0 HA THR A 46 -9.839 -13.358 -0.928 1.00 0.00 H new ATOM 0 HB THR A 46 -7.349 -13.872 -0.747 1.00 0.00 H new ATOM 0 HG1 THR A 46 -6.031 -12.156 0.102 1.00 0.00 H new ATOM 0 HG21 THR A 46 -6.604 -12.039 -2.241 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.234 -12.601 -2.683 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.032 -11.082 -1.779 1.00 0.00 H new ATOM 700 N PRO A 47 -9.661 -15.072 0.824 1.00 0.00 N ATOM 701 CA PRO A 47 -9.834 -16.052 1.923 1.00 0.00 C ATOM 702 C PRO A 47 -8.473 -16.420 2.521 1.00 0.00 C ATOM 703 O PRO A 47 -8.390 -17.070 3.545 1.00 0.00 O ATOM 704 CB PRO A 47 -10.474 -17.254 1.235 1.00 0.00 C ATOM 705 CG PRO A 47 -10.071 -17.141 -0.201 1.00 0.00 C ATOM 706 CD PRO A 47 -9.890 -15.672 -0.495 1.00 0.00 C ATOM 0 HA PRO A 47 -10.437 -15.674 2.748 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -10.124 -18.190 1.670 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -11.559 -17.239 1.343 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -9.147 -17.688 -0.386 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -10.832 -17.573 -0.850 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.047 -15.500 -1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.771 -15.250 -0.978 1.00 0.00 H new ATOM 714 N SER A 48 -7.408 -16.008 1.892 1.00 0.00 N ATOM 715 CA SER A 48 -6.055 -16.331 2.428 1.00 0.00 C ATOM 716 C SER A 48 -5.693 -15.365 3.559 1.00 0.00 C ATOM 717 O SER A 48 -5.128 -15.753 4.562 1.00 0.00 O ATOM 718 CB SER A 48 -5.107 -16.149 1.244 1.00 0.00 C ATOM 719 OG SER A 48 -3.890 -16.836 1.509 1.00 0.00 O ATOM 0 H SER A 48 -7.415 -15.462 1.031 1.00 0.00 H new ATOM 0 HA SER A 48 -6.002 -17.339 2.840 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.565 -16.535 0.333 1.00 0.00 H new ATOM 0 HB3 SER A 48 -4.912 -15.089 1.079 1.00 0.00 H new ATOM 0 HG SER A 48 -3.279 -16.723 0.751 1.00 0.00 H new ATOM 725 N SER A 49 -6.016 -14.109 3.405 1.00 0.00 N ATOM 726 CA SER A 49 -5.690 -13.119 4.472 1.00 0.00 C ATOM 727 C SER A 49 -6.978 -12.546 5.073 1.00 0.00 C ATOM 728 O SER A 49 -6.943 -11.745 5.986 1.00 0.00 O ATOM 729 CB SER A 49 -4.894 -12.025 3.764 1.00 0.00 C ATOM 730 OG SER A 49 -3.514 -12.178 4.069 1.00 0.00 O ATOM 0 H SER A 49 -6.491 -13.726 2.588 1.00 0.00 H new ATOM 0 HA SER A 49 -5.129 -13.564 5.293 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.049 -12.085 2.687 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.242 -11.042 4.082 1.00 0.00 H new ATOM 0 HG SER A 49 -2.999 -11.479 3.615 1.00 0.00 H new ATOM 736 N LYS A 50 -8.112 -12.949 4.568 1.00 0.00 N ATOM 737 CA LYS A 50 -9.399 -12.428 5.112 1.00 0.00 C ATOM 738 C LYS A 50 -9.403 -10.896 5.095 1.00 0.00 C ATOM 739 O LYS A 50 -9.956 -10.259 5.970 1.00 0.00 O ATOM 740 CB LYS A 50 -9.461 -12.947 6.551 1.00 0.00 C ATOM 741 CG LYS A 50 -10.417 -14.137 6.626 1.00 0.00 C ATOM 742 CD LYS A 50 -10.273 -14.821 7.987 1.00 0.00 C ATOM 743 CE LYS A 50 -11.060 -14.036 9.039 1.00 0.00 C ATOM 744 NZ LYS A 50 -10.044 -13.189 9.725 1.00 0.00 N ATOM 0 H LYS A 50 -8.203 -13.617 3.802 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.256 -12.754 4.522 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.467 -13.245 6.884 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -9.797 -12.155 7.220 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.444 -13.802 6.482 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -10.198 -14.844 5.826 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.641 -15.845 7.932 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -9.222 -14.875 8.269 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.836 -13.426 8.578 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.556 -14.705 9.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.899 -13.537 10.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.145 -13.234 9.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -10.377 -12.204 9.757 1.00 0.00 H new ATOM 758 N LYS A 51 -8.795 -10.299 4.107 1.00 0.00 N ATOM 759 CA LYS A 51 -8.770 -8.810 4.040 1.00 0.00 C ATOM 760 C LYS A 51 -8.637 -8.350 2.579 1.00 0.00 C ATOM 761 O LYS A 51 -8.180 -9.093 1.733 1.00 0.00 O ATOM 762 CB LYS A 51 -7.558 -8.397 4.899 1.00 0.00 C ATOM 763 CG LYS A 51 -6.417 -7.847 4.032 1.00 0.00 C ATOM 764 CD LYS A 51 -5.102 -7.921 4.810 1.00 0.00 C ATOM 765 CE LYS A 51 -5.244 -7.154 6.127 1.00 0.00 C ATOM 766 NZ LYS A 51 -4.039 -7.525 6.920 1.00 0.00 N ATOM 0 H LYS A 51 -8.315 -10.777 3.344 1.00 0.00 H new ATOM 0 HA LYS A 51 -9.685 -8.348 4.412 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.864 -7.641 5.622 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.203 -9.257 5.467 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.338 -8.421 3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.626 -6.816 3.749 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.843 -8.961 5.009 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -4.292 -7.498 4.216 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.288 -6.079 5.955 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -6.160 -7.431 6.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.064 -7.038 7.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.028 -8.553 7.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.182 -7.243 6.402 1.00 0.00 H new ATOM 780 N PRO A 52 -9.049 -7.135 2.338 1.00 0.00 N ATOM 781 CA PRO A 52 -8.986 -6.564 0.969 1.00 0.00 C ATOM 782 C PRO A 52 -7.540 -6.227 0.593 1.00 0.00 C ATOM 783 O PRO A 52 -7.047 -5.153 0.880 1.00 0.00 O ATOM 784 CB PRO A 52 -9.828 -5.297 1.071 1.00 0.00 C ATOM 785 CG PRO A 52 -9.786 -4.916 2.517 1.00 0.00 C ATOM 786 CD PRO A 52 -9.610 -6.187 3.307 1.00 0.00 C ATOM 0 HA PRO A 52 -9.346 -7.251 0.203 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.424 -4.503 0.442 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.851 -5.476 0.740 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.964 -4.226 2.710 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.705 -4.406 2.808 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -8.941 -6.040 4.155 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.559 -6.542 3.708 1.00 0.00 H new ATOM 794 N VAL A 53 -6.856 -7.132 -0.050 1.00 0.00 N ATOM 795 CA VAL A 53 -5.445 -6.860 -0.445 1.00 0.00 C ATOM 796 C VAL A 53 -5.403 -5.813 -1.562 1.00 0.00 C ATOM 797 O VAL A 53 -6.098 -5.922 -2.553 1.00 0.00 O ATOM 798 CB VAL A 53 -4.909 -8.199 -0.950 1.00 0.00 C ATOM 799 CG1 VAL A 53 -3.384 -8.137 -1.043 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.316 -9.314 0.019 1.00 0.00 C ATOM 0 H VAL A 53 -7.213 -8.049 -0.319 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.853 -6.469 0.383 1.00 0.00 H new ATOM 0 HB VAL A 53 -5.325 -8.406 -1.936 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.002 -9.092 -1.403 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -3.094 -7.346 -1.735 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -2.968 -7.928 -0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.933 -10.268 -0.343 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.902 -9.107 1.006 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.403 -9.361 0.084 1.00 0.00 H new ATOM 810 N ARG A 54 -4.591 -4.800 -1.414 1.00 0.00 N ATOM 811 CA ARG A 54 -4.510 -3.755 -2.475 1.00 0.00 C ATOM 812 C ARG A 54 -3.761 -4.302 -3.689 1.00 0.00 C ATOM 813 O ARG A 54 -2.732 -4.933 -3.561 1.00 0.00 O ATOM 814 CB ARG A 54 -3.738 -2.595 -1.845 1.00 0.00 C ATOM 815 CG ARG A 54 -4.569 -1.316 -1.962 1.00 0.00 C ATOM 816 CD ARG A 54 -3.661 -0.097 -1.800 1.00 0.00 C ATOM 817 NE ARG A 54 -4.459 0.871 -0.997 1.00 0.00 N ATOM 818 CZ ARG A 54 -4.168 2.144 -1.027 1.00 0.00 C ATOM 819 NH1 ARG A 54 -4.678 2.910 -1.952 1.00 0.00 N ATOM 820 NH2 ARG A 54 -3.363 2.650 -0.132 1.00 0.00 N ATOM 0 H ARG A 54 -3.983 -4.652 -0.608 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.495 -3.441 -2.819 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.525 -2.810 -0.798 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.778 -2.467 -2.346 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.070 -1.283 -2.930 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.348 -1.306 -1.200 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.733 -0.360 -1.293 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.387 0.323 -2.768 1.00 0.00 H new ATOM 0 HE ARG A 54 -5.234 0.539 -0.423 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.305 2.515 -2.653 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -4.450 3.904 -1.974 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -2.962 2.051 0.590 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -3.135 3.644 -0.155 1.00 0.00 H new ATOM 834 N VAL A 55 -4.270 -4.066 -4.866 1.00 0.00 N ATOM 835 CA VAL A 55 -3.588 -4.578 -6.090 1.00 0.00 C ATOM 836 C VAL A 55 -4.002 -3.762 -7.315 1.00 0.00 C ATOM 837 O VAL A 55 -5.034 -3.118 -7.326 1.00 0.00 O ATOM 838 CB VAL A 55 -4.061 -6.025 -6.236 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.482 -6.874 -5.104 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.589 -6.075 -6.173 1.00 0.00 C ATOM 0 H VAL A 55 -5.128 -3.541 -5.035 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.503 -4.506 -6.010 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.721 -6.417 -7.195 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.821 -7.904 -5.212 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.393 -6.844 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.818 -6.480 -4.145 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.924 -7.107 -6.277 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.927 -5.679 -5.215 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.006 -5.475 -6.981 1.00 0.00 H new ATOM 850 N CYS A 56 -3.210 -3.792 -8.349 1.00 0.00 N ATOM 851 CA CYS A 56 -3.567 -3.025 -9.578 1.00 0.00 C ATOM 852 C CYS A 56 -4.856 -3.591 -10.185 1.00 0.00 C ATOM 853 O CYS A 56 -5.179 -4.749 -10.011 1.00 0.00 O ATOM 854 CB CYS A 56 -2.382 -3.217 -10.527 1.00 0.00 C ATOM 855 SG CYS A 56 -2.077 -4.984 -10.767 1.00 0.00 S ATOM 0 H CYS A 56 -2.334 -4.312 -8.398 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.748 -1.969 -9.377 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.589 -2.740 -11.485 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.493 -2.737 -10.117 1.00 0.00 H new ATOM 0 HG CYS A 56 -1.606 -5.496 -9.669 1.00 0.00 H new ATOM 861 N ASP A 57 -5.599 -2.779 -10.887 1.00 0.00 N ATOM 862 CA ASP A 57 -6.874 -3.265 -11.495 1.00 0.00 C ATOM 863 C ASP A 57 -6.682 -4.642 -12.139 1.00 0.00 C ATOM 864 O ASP A 57 -7.616 -5.406 -12.274 1.00 0.00 O ATOM 865 CB ASP A 57 -7.229 -2.225 -12.556 1.00 0.00 C ATOM 866 CG ASP A 57 -8.641 -2.494 -13.079 1.00 0.00 C ATOM 867 OD1 ASP A 57 -8.917 -3.633 -13.421 1.00 0.00 O ATOM 868 OD2 ASP A 57 -9.421 -1.558 -13.131 1.00 0.00 O ATOM 0 H ASP A 57 -5.379 -1.799 -11.067 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.661 -3.378 -10.749 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.171 -1.223 -12.132 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.512 -2.266 -13.376 1.00 0.00 H new ATOM 873 N ALA A 58 -5.483 -4.963 -12.541 1.00 0.00 N ATOM 874 CA ALA A 58 -5.248 -6.291 -13.178 1.00 0.00 C ATOM 875 C ALA A 58 -5.384 -7.407 -12.142 1.00 0.00 C ATOM 876 O ALA A 58 -6.219 -8.281 -12.263 1.00 0.00 O ATOM 877 CB ALA A 58 -3.816 -6.232 -13.712 1.00 0.00 C ATOM 0 H ALA A 58 -4.659 -4.367 -12.457 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.969 -6.499 -13.968 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.569 -7.177 -14.196 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.730 -5.421 -14.435 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.127 -6.057 -12.886 1.00 0.00 H new ATOM 883 N CYS A 59 -4.567 -7.390 -11.124 1.00 0.00 N ATOM 884 CA CYS A 59 -4.654 -8.457 -10.087 1.00 0.00 C ATOM 885 C CYS A 59 -6.035 -8.445 -9.437 1.00 0.00 C ATOM 886 O CYS A 59 -6.622 -9.478 -9.180 1.00 0.00 O ATOM 887 CB CYS A 59 -3.577 -8.113 -9.060 1.00 0.00 C ATOM 888 SG CYS A 59 -2.359 -9.450 -8.999 1.00 0.00 S ATOM 0 H CYS A 59 -3.846 -6.686 -10.966 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.506 -9.451 -10.509 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.091 -7.175 -9.327 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.027 -7.971 -8.078 1.00 0.00 H new ATOM 894 N PHE A 60 -6.562 -7.282 -9.172 1.00 0.00 N ATOM 895 CA PHE A 60 -7.909 -7.205 -8.544 1.00 0.00 C ATOM 896 C PHE A 60 -8.887 -8.105 -9.305 1.00 0.00 C ATOM 897 O PHE A 60 -9.771 -8.703 -8.728 1.00 0.00 O ATOM 898 CB PHE A 60 -8.317 -5.738 -8.672 1.00 0.00 C ATOM 899 CG PHE A 60 -9.805 -5.609 -8.449 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.695 -5.867 -9.499 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.294 -5.237 -7.192 1.00 0.00 C ATOM 902 CE1 PHE A 60 -12.074 -5.752 -9.291 1.00 0.00 C ATOM 903 CE2 PHE A 60 -11.672 -5.124 -6.984 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.563 -5.381 -8.033 1.00 0.00 C ATOM 0 H PHE A 60 -6.119 -6.383 -9.363 1.00 0.00 H new ATOM 0 HA PHE A 60 -7.909 -7.537 -7.506 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.775 -5.134 -7.944 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.052 -5.360 -9.660 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -10.317 -6.155 -10.469 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.607 -5.037 -6.383 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -12.761 -5.949 -10.101 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -12.049 -4.838 -6.013 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.627 -5.293 -7.872 1.00 0.00 H new ATOM 914 N ASN A 61 -8.731 -8.207 -10.598 1.00 0.00 N ATOM 915 CA ASN A 61 -9.651 -9.072 -11.390 1.00 0.00 C ATOM 916 C ASN A 61 -9.336 -10.545 -11.123 1.00 0.00 C ATOM 917 O ASN A 61 -10.221 -11.361 -10.958 1.00 0.00 O ATOM 918 CB ASN A 61 -9.376 -8.718 -12.852 1.00 0.00 C ATOM 919 CG ASN A 61 -10.215 -7.504 -13.254 1.00 0.00 C ATOM 920 OD1 ASN A 61 -11.331 -7.648 -13.714 1.00 0.00 O ATOM 921 ND2 ASN A 61 -9.723 -6.306 -13.101 1.00 0.00 N ATOM 0 H ASN A 61 -8.009 -7.730 -11.138 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.697 -8.914 -11.129 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.317 -8.502 -12.991 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.616 -9.566 -13.493 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -10.275 -5.490 -13.367 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -8.787 -6.185 -12.715 1.00 0.00 H new ATOM 928 N ASP A 62 -8.078 -10.892 -11.072 1.00 0.00 N ATOM 929 CA ASP A 62 -7.708 -12.311 -10.808 1.00 0.00 C ATOM 930 C ASP A 62 -8.367 -12.785 -9.512 1.00 0.00 C ATOM 931 O ASP A 62 -9.039 -13.796 -9.481 1.00 0.00 O ATOM 932 CB ASP A 62 -6.186 -12.312 -10.666 1.00 0.00 C ATOM 933 CG ASP A 62 -5.625 -13.619 -11.229 1.00 0.00 C ATOM 934 OD1 ASP A 62 -6.416 -14.494 -11.540 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.414 -13.722 -11.339 1.00 0.00 O ATOM 0 H ASP A 62 -7.292 -10.255 -11.202 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.038 -12.980 -11.603 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.759 -11.461 -11.197 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.907 -12.205 -9.618 1.00 0.00 H new ATOM 940 N LEU A 63 -8.186 -12.056 -8.444 1.00 0.00 N ATOM 941 CA LEU A 63 -8.813 -12.464 -7.156 1.00 0.00 C ATOM 942 C LEU A 63 -10.309 -12.697 -7.369 1.00 0.00 C ATOM 943 O LEU A 63 -10.857 -13.707 -6.973 1.00 0.00 O ATOM 944 CB LEU A 63 -8.584 -11.286 -6.207 1.00 0.00 C ATOM 945 CG LEU A 63 -7.086 -10.989 -6.100 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.872 -9.478 -5.996 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.521 -11.669 -4.850 1.00 0.00 C ATOM 0 H LEU A 63 -7.633 -11.199 -8.408 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.391 -13.387 -6.759 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -9.113 -10.406 -6.571 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.989 -11.517 -5.222 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.576 -11.369 -6.985 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.806 -9.266 -5.920 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.276 -8.991 -6.884 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.382 -9.098 -5.110 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.454 -11.459 -4.772 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.032 -11.287 -3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.674 -12.746 -4.921 1.00 0.00 H new ATOM 959 N GLN A 64 -10.971 -11.769 -8.006 1.00 0.00 N ATOM 960 CA GLN A 64 -12.429 -11.931 -8.260 1.00 0.00 C ATOM 961 C GLN A 64 -12.670 -13.165 -9.131 1.00 0.00 C ATOM 962 O GLN A 64 -13.774 -13.665 -9.232 1.00 0.00 O ATOM 963 CB GLN A 64 -12.840 -10.660 -9.005 1.00 0.00 C ATOM 964 CG GLN A 64 -14.356 -10.475 -8.909 1.00 0.00 C ATOM 965 CD GLN A 64 -14.754 -10.275 -7.446 1.00 0.00 C ATOM 966 OE1 GLN A 64 -14.389 -9.291 -6.832 1.00 0.00 O ATOM 967 NE2 GLN A 64 -15.494 -11.174 -6.857 1.00 0.00 N ATOM 0 H GLN A 64 -10.563 -10.904 -8.362 1.00 0.00 H new ATOM 0 HA GLN A 64 -13.002 -12.069 -7.343 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.331 -9.796 -8.579 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -12.537 -10.725 -10.050 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -14.666 -9.615 -9.502 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -14.866 -11.346 -9.320 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -15.800 -11.999 -7.372 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.766 -11.051 -5.882 1.00 0.00 H new ATOM 976 N GLY A 65 -11.641 -13.661 -9.764 1.00 0.00 N ATOM 977 CA GLY A 65 -11.803 -14.861 -10.631 1.00 0.00 C ATOM 978 C GLY A 65 -11.791 -14.436 -12.100 1.00 0.00 C ATOM 979 O GLY A 65 -11.487 -13.283 -12.360 1.00 0.00 O ATOM 980 OXT GLY A 65 -12.087 -15.270 -12.939 1.00 0.00 O ATOM 0 H GLY A 65 -10.694 -13.285 -9.717 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -10.998 -15.571 -10.441 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -12.739 -15.369 -10.396 1.00 0.00 H new TER 984 GLY A 65 HETATM 985 ZN ZN A 66 -0.448 3.746 -12.941 1.00 0.00 ZN HETATM 986 ZN ZN A 67 -1.285 -7.459 -9.766 1.00 0.00 ZN HETATM 987 C1 ITP A 68 3.218 3.053 0.590 1.00 20.00 C HETATM 988 O1 ITP A 68 4.138 4.106 1.152 1.00 20.00 O HETATM 989 C2 ITP A 68 2.801 1.876 1.449 1.00 20.00 C HETATM 990 O2 ITP A 68 3.890 0.963 1.754 1.00 20.00 O HETATM 991 C3 ITP A 68 1.688 1.205 0.688 1.00 20.00 C HETATM 992 O3 ITP A 68 1.107 0.210 1.490 1.00 20.00 O HETATM 993 C4 ITP A 68 2.184 0.641 -0.727 1.00 20.00 C HETATM 994 O4 ITP A 68 1.035 0.177 -1.420 1.00 20.00 O HETATM 995 C5 ITP A 68 2.767 1.728 -1.574 1.00 20.00 C HETATM 996 O5 ITP A 68 3.491 1.068 -2.672 1.00 20.00 O HETATM 997 C6 ITP A 68 3.779 2.604 -0.798 1.00 20.00 C HETATM 998 O6 ITP A 68 3.951 3.754 -1.549 1.00 20.00 O HETATM 999 P1 ITP A 68 4.083 5.731 0.836 1.00 20.00 P HETATM 1000 OP1 ITP A 68 3.782 5.940 -0.582 1.00 20.00 O HETATM 1001 OP2 ITP A 68 5.404 6.324 1.181 1.00 20.00 O HETATM 1002 OP3 ITP A 68 3.012 6.001 1.851 1.00 20.00 O HETATM 1003 P3 ITP A 68 1.937 -0.893 2.174 1.00 20.00 P HETATM 1004 O10 ITP A 68 2.318 -0.195 3.331 1.00 20.00 O HETATM 1005 O11 ITP A 68 0.942 -1.946 2.228 1.00 20.00 O HETATM 1006 O12 ITP A 68 2.986 -1.186 1.246 1.00 20.00 O HETATM 0 HO6 ITP A 68 3.362 4.459 -1.208 1.00 20.00 H new HETATM 0 HO5 ITP A 68 3.490 1.650 -3.461 1.00 20.00 H new HETATM 0 HO4 ITP A 68 1.246 -0.665 -1.876 1.00 20.00 H new HETATM 0 HO2 ITP A 68 3.877 0.215 1.121 1.00 20.00 H new HETATM 0 H6 ITP A 68 4.695 2.035 -0.637 1.00 20.00 H new HETATM 0 H5 ITP A 68 1.961 2.377 -1.917 1.00 20.00 H new HETATM 0 H4 ITP A 68 2.933 -0.131 -0.551 1.00 20.00 H new HETATM 0 H3 ITP A 68 0.923 1.946 0.455 1.00 20.00 H new HETATM 0 H2 ITP A 68 2.476 2.215 2.433 1.00 20.00 H new HETATM 0 H1 ITP A 68 2.255 3.559 0.518 1.00 20.00 H new