USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=17 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 27 HIS : no HD1:sc= -7.65! C(o=-9.5!,f=-11!) USER MOD Set 1.2: A 68 ITP O4 : rot 60:sc= 0.0175 USER MOD Set 1.3: A 68 ITP O5 : rot -80:sc= -1.88 USER MOD Set 2.1: A 26 HIS : no HE2:sc= -6.93! C(o=-10!,f=-10!) USER MOD Set 2.2: A 40 SER OG : rot -76:sc= -3.07! USER MOD Set 3.1: A 13 MET CE :methyl -164:sc= -7.08! (180deg=-6.05!) USER MOD Set 3.2: A 33 ASN : amide:sc= -3.53! C(o=-11!,f=-9.8!) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.585 K(o=-0.59,f=-0.04) USER MOD Single : A 10 GLN : amide:sc= -2.67! K(o=-2.7!,f=-1.4) USER MOD Single : A 11 ASN : amide:sc= -9.02! C(o=-9!,f=-3.6!) USER MOD Single : A 15 CYS SG : rot 96:sc= 0.778 USER MOD Single : A 17 LYS NZ :NH3+ -141:sc= -0.494 (180deg=-1.59) USER MOD Single : A 20 SER OG : rot 50:sc= 0.0172 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 28 CYS SG : rot -163:sc= -2.4! USER MOD Single : A 30 GLN : amide:sc= -0.161 X(o=-0.16,f=0) USER MOD Single : A 31 CYS SG : rot 88:sc= 1.05 USER MOD Single : A 42 LYS NZ :NH3+ 166:sc= -0.153! (180deg=-0.555!) USER MOD Single : A 43 ASN : amide:sc= -3.74! K(o=-3.7!,f=-1.5) USER MOD Single : A 46 THR OG1 : rot -170:sc= -0.113 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -1 K(o=-1,f=-0.48) USER MOD Single : A 64 GLN : amide:sc= -0.285 X(o=-0.28,f=-0.066) USER MOD Single : A 68 ITP O2 : rot 180:sc= 0 USER MOD Single : A 68 ITP O6 : rot -121:sc= -4.31! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.859 -2.472 1.607 1.00 0.00 N ATOM 2 CA ARG A 1 13.559 -3.780 1.772 1.00 0.00 C ATOM 3 C ARG A 1 12.692 -4.917 1.228 1.00 0.00 C ATOM 4 O ARG A 1 11.591 -5.146 1.688 1.00 0.00 O ATOM 5 CB ARG A 1 13.763 -3.936 3.281 1.00 0.00 C ATOM 6 CG ARG A 1 15.261 -3.994 3.590 1.00 0.00 C ATOM 7 CD ARG A 1 15.465 -4.288 5.078 1.00 0.00 C ATOM 8 NE ARG A 1 15.002 -3.059 5.779 1.00 0.00 N ATOM 9 CZ ARG A 1 14.605 -3.126 7.020 1.00 0.00 C ATOM 10 NH1 ARG A 1 13.864 -4.125 7.415 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.950 -2.195 7.866 1.00 0.00 N ATOM 0 H1 ARG A 1 13.458 -1.708 1.980 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.672 -2.303 0.598 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.959 -2.492 2.128 1.00 0.00 H new ATOM 0 HA ARG A 1 14.503 -3.813 1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.304 -3.100 3.809 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.273 -4.844 3.633 1.00 0.00 H new ATOM 0 HG2 ARG A 1 15.738 -4.767 2.987 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.734 -3.048 3.327 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.891 -5.161 5.390 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.511 -4.498 5.299 1.00 0.00 H new ATOM 0 HE ARG A 1 14.995 -2.164 5.289 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.595 -4.853 6.754 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.554 -4.177 8.385 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.530 -1.415 7.557 1.00 0.00 H new ATOM 0 HH22 ARG A 1 14.640 -2.247 8.836 1.00 0.00 H new ATOM 27 N LYS A 2 13.180 -5.630 0.250 1.00 0.00 N ATOM 28 CA LYS A 2 12.384 -6.753 -0.325 1.00 0.00 C ATOM 29 C LYS A 2 11.077 -6.225 -0.919 1.00 0.00 C ATOM 30 O LYS A 2 10.674 -5.107 -0.664 1.00 0.00 O ATOM 31 CB LYS A 2 12.091 -7.680 0.854 1.00 0.00 C ATOM 32 CG LYS A 2 13.365 -7.899 1.670 1.00 0.00 C ATOM 33 CD LYS A 2 13.129 -9.013 2.690 1.00 0.00 C ATOM 34 CE LYS A 2 12.888 -8.402 4.072 1.00 0.00 C ATOM 35 NZ LYS A 2 12.276 -9.496 4.875 1.00 0.00 N ATOM 0 H LYS A 2 14.095 -5.484 -0.176 1.00 0.00 H new ATOM 0 HA LYS A 2 12.918 -7.265 -1.126 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.314 -7.247 1.484 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.712 -8.635 0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.192 -8.164 1.011 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.647 -6.978 2.180 1.00 0.00 H new ATOM 0 HD2 LYS A 2 12.271 -9.616 2.393 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.991 -9.680 2.721 1.00 0.00 H new ATOM 0 HE2 LYS A 2 13.820 -8.058 4.520 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.226 -7.538 4.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 12.081 -9.153 5.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.387 -9.799 4.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.932 -10.302 4.921 1.00 0.00 H new ATOM 49 N TRP A 3 10.405 -7.024 -1.702 1.00 0.00 N ATOM 50 CA TRP A 3 9.119 -6.569 -2.302 1.00 0.00 C ATOM 51 C TRP A 3 9.292 -5.195 -2.953 1.00 0.00 C ATOM 52 O TRP A 3 10.371 -4.636 -2.973 1.00 0.00 O ATOM 53 CB TRP A 3 8.150 -6.474 -1.122 1.00 0.00 C ATOM 54 CG TRP A 3 7.304 -7.704 -1.064 1.00 0.00 C ATOM 55 CD1 TRP A 3 6.247 -7.957 -1.868 1.00 0.00 C ATOM 56 CD2 TRP A 3 7.420 -8.848 -0.168 1.00 0.00 C ATOM 57 NE1 TRP A 3 5.707 -9.183 -1.524 1.00 0.00 N ATOM 58 CE2 TRP A 3 6.396 -9.771 -0.482 1.00 0.00 C ATOM 59 CE3 TRP A 3 8.307 -9.172 0.876 1.00 0.00 C ATOM 60 CZ2 TRP A 3 6.254 -10.973 0.214 1.00 0.00 C ATOM 61 CZ3 TRP A 3 8.168 -10.380 1.578 1.00 0.00 C ATOM 62 CH2 TRP A 3 7.144 -11.278 1.248 1.00 0.00 C ATOM 0 H TRP A 3 10.690 -7.971 -1.952 1.00 0.00 H new ATOM 0 HA TRP A 3 8.764 -7.247 -3.078 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.706 -6.359 -0.191 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.519 -5.592 -1.228 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.884 -7.308 -2.651 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.899 -9.602 -1.984 1.00 0.00 H new ATOM 0 HE3 TRP A 3 9.100 -8.487 1.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.463 -11.662 -0.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.854 -10.619 2.377 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.042 -12.205 1.792 1.00 0.00 H new ATOM 73 N ALA A 4 8.233 -4.646 -3.481 1.00 0.00 N ATOM 74 CA ALA A 4 8.327 -3.304 -4.124 1.00 0.00 C ATOM 75 C ALA A 4 8.093 -2.210 -3.079 1.00 0.00 C ATOM 76 O ALA A 4 7.474 -1.200 -3.350 1.00 0.00 O ATOM 77 CB ALA A 4 7.213 -3.292 -5.171 1.00 0.00 C ATOM 0 H ALA A 4 7.305 -5.069 -3.495 1.00 0.00 H new ATOM 0 HA ALA A 4 9.305 -3.120 -4.568 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.214 -2.335 -5.692 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.379 -4.096 -5.888 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.251 -3.437 -4.680 1.00 0.00 H new ATOM 83 N GLU A 5 8.577 -2.408 -1.884 1.00 0.00 N ATOM 84 CA GLU A 5 8.380 -1.387 -0.815 1.00 0.00 C ATOM 85 C GLU A 5 8.664 0.020 -1.350 1.00 0.00 C ATOM 86 O GLU A 5 7.770 0.731 -1.761 1.00 0.00 O ATOM 87 CB GLU A 5 9.387 -1.756 0.275 1.00 0.00 C ATOM 88 CG GLU A 5 8.980 -3.081 0.924 1.00 0.00 C ATOM 89 CD GLU A 5 7.605 -2.930 1.577 1.00 0.00 C ATOM 90 OE1 GLU A 5 7.510 -2.201 2.551 1.00 0.00 O ATOM 91 OE2 GLU A 5 6.671 -3.549 1.095 1.00 0.00 O ATOM 0 H GLU A 5 9.102 -3.235 -1.600 1.00 0.00 H new ATOM 0 HA GLU A 5 7.355 -1.379 -0.444 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.386 -1.841 -0.153 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.428 -0.969 1.028 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.953 -3.872 0.174 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.718 -3.374 1.670 1.00 0.00 H new ATOM 98 N ASP A 6 9.903 0.426 -1.340 1.00 0.00 N ATOM 99 CA ASP A 6 10.249 1.788 -1.839 1.00 0.00 C ATOM 100 C ASP A 6 11.766 1.999 -1.826 1.00 0.00 C ATOM 101 O ASP A 6 12.243 3.114 -1.746 1.00 0.00 O ATOM 102 CB ASP A 6 9.574 2.742 -0.857 1.00 0.00 C ATOM 103 CG ASP A 6 10.340 2.736 0.468 1.00 0.00 C ATOM 104 OD1 ASP A 6 11.266 3.519 0.598 1.00 0.00 O ATOM 105 OD2 ASP A 6 9.990 1.944 1.328 1.00 0.00 O ATOM 0 H ASP A 6 10.693 -0.127 -1.007 1.00 0.00 H new ATOM 0 HA ASP A 6 9.920 1.945 -2.866 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.550 3.750 -1.271 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.540 2.440 -0.693 1.00 0.00 H new ATOM 110 N ASN A 7 12.530 0.946 -1.908 1.00 0.00 N ATOM 111 CA ASN A 7 14.011 1.101 -1.906 1.00 0.00 C ATOM 112 C ASN A 7 14.548 0.913 -3.324 1.00 0.00 C ATOM 113 O ASN A 7 15.706 1.162 -3.600 1.00 0.00 O ATOM 114 CB ASN A 7 14.529 0.000 -0.978 1.00 0.00 C ATOM 115 CG ASN A 7 15.838 0.449 -0.322 1.00 0.00 C ATOM 116 OD1 ASN A 7 16.211 -0.052 0.719 1.00 0.00 O ATOM 117 ND2 ASN A 7 16.554 1.381 -0.890 1.00 0.00 N ATOM 0 H ASN A 7 12.193 -0.014 -1.976 1.00 0.00 H new ATOM 0 HA ASN A 7 14.329 2.088 -1.569 1.00 0.00 H new ATOM 0 HB2 ASN A 7 13.786 -0.223 -0.213 1.00 0.00 H new ATOM 0 HB3 ASN A 7 14.691 -0.918 -1.543 1.00 0.00 H new ATOM 0 HD21 ASN A 7 17.426 1.688 -0.459 1.00 0.00 H new ATOM 0 HD22 ASN A 7 16.241 1.802 -1.765 1.00 0.00 H new ATOM 124 N GLU A 8 13.712 0.480 -4.228 1.00 0.00 N ATOM 125 CA GLU A 8 14.165 0.279 -5.632 1.00 0.00 C ATOM 126 C GLU A 8 13.113 0.814 -6.608 1.00 0.00 C ATOM 127 O GLU A 8 13.146 0.523 -7.787 1.00 0.00 O ATOM 128 CB GLU A 8 14.321 -1.236 -5.787 1.00 0.00 C ATOM 129 CG GLU A 8 15.042 -1.543 -7.104 1.00 0.00 C ATOM 130 CD GLU A 8 15.242 -3.054 -7.240 1.00 0.00 C ATOM 131 OE1 GLU A 8 14.541 -3.789 -6.565 1.00 0.00 O ATOM 132 OE2 GLU A 8 16.095 -3.451 -8.018 1.00 0.00 O ATOM 0 H GLU A 8 12.732 0.256 -4.053 1.00 0.00 H new ATOM 0 HA GLU A 8 15.094 0.807 -5.846 1.00 0.00 H new ATOM 0 HB2 GLU A 8 14.886 -1.642 -4.948 1.00 0.00 H new ATOM 0 HB3 GLU A 8 13.343 -1.716 -5.775 1.00 0.00 H new ATOM 0 HG2 GLU A 8 14.460 -1.166 -7.945 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.006 -1.035 -7.130 1.00 0.00 H new ATOM 139 N VAL A 9 12.178 1.594 -6.131 1.00 0.00 N ATOM 140 CA VAL A 9 11.133 2.138 -7.047 1.00 0.00 C ATOM 141 C VAL A 9 10.659 3.520 -6.590 1.00 0.00 C ATOM 142 O VAL A 9 10.386 3.749 -5.427 1.00 0.00 O ATOM 143 CB VAL A 9 9.971 1.148 -6.979 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.555 0.949 -5.521 1.00 0.00 C ATOM 145 CG2 VAL A 9 8.789 1.709 -7.774 1.00 0.00 C ATOM 0 H VAL A 9 12.093 1.876 -5.154 1.00 0.00 H new ATOM 0 HA VAL A 9 11.524 2.254 -8.058 1.00 0.00 H new ATOM 0 HB VAL A 9 10.278 0.191 -7.401 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.726 0.243 -5.472 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.399 0.558 -4.952 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.243 1.904 -5.098 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.956 1.008 -7.730 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.483 2.664 -7.346 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.086 1.855 -8.813 1.00 0.00 H new ATOM 155 N GLN A 10 10.532 4.429 -7.513 1.00 0.00 N ATOM 156 CA GLN A 10 10.048 5.797 -7.180 1.00 0.00 C ATOM 157 C GLN A 10 9.288 6.337 -8.390 1.00 0.00 C ATOM 158 O GLN A 10 9.380 7.497 -8.739 1.00 0.00 O ATOM 159 CB GLN A 10 11.307 6.624 -6.914 1.00 0.00 C ATOM 160 CG GLN A 10 11.031 7.628 -5.793 1.00 0.00 C ATOM 161 CD GLN A 10 10.538 6.886 -4.549 1.00 0.00 C ATOM 162 OE1 GLN A 10 9.586 7.298 -3.918 1.00 0.00 O ATOM 163 NE2 GLN A 10 11.153 5.799 -4.167 1.00 0.00 N ATOM 0 H GLN A 10 10.746 4.280 -8.499 1.00 0.00 H new ATOM 0 HA GLN A 10 9.382 5.822 -6.318 1.00 0.00 H new ATOM 0 HB2 GLN A 10 12.133 5.969 -6.635 1.00 0.00 H new ATOM 0 HB3 GLN A 10 11.608 7.149 -7.821 1.00 0.00 H new ATOM 0 HG2 GLN A 10 11.938 8.187 -5.560 1.00 0.00 H new ATOM 0 HG3 GLN A 10 10.284 8.353 -6.116 1.00 0.00 H new ATOM 0 HE21 GLN A 10 11.953 5.453 -4.697 1.00 0.00 H new ATOM 0 HE22 GLN A 10 10.833 5.297 -3.339 1.00 0.00 H new ATOM 172 N ASN A 11 8.559 5.477 -9.046 1.00 0.00 N ATOM 173 CA ASN A 11 7.807 5.888 -10.259 1.00 0.00 C ATOM 174 C ASN A 11 6.842 4.765 -10.670 1.00 0.00 C ATOM 175 O ASN A 11 7.258 3.646 -10.894 1.00 0.00 O ATOM 176 CB ASN A 11 8.906 6.073 -11.309 1.00 0.00 C ATOM 177 CG ASN A 11 8.465 7.094 -12.348 1.00 0.00 C ATOM 178 OD1 ASN A 11 9.242 7.929 -12.768 1.00 0.00 O ATOM 179 ND2 ASN A 11 7.246 7.063 -12.784 1.00 0.00 N ATOM 0 H ASN A 11 8.453 4.496 -8.788 1.00 0.00 H new ATOM 0 HA ASN A 11 7.204 6.785 -10.121 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.827 6.404 -10.829 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.123 5.120 -11.792 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.936 7.740 -13.481 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.596 6.361 -12.430 1.00 0.00 H new ATOM 186 N CYS A 12 5.561 5.041 -10.764 1.00 0.00 N ATOM 187 CA CYS A 12 4.601 3.964 -11.154 1.00 0.00 C ATOM 188 C CYS A 12 5.186 3.132 -12.297 1.00 0.00 C ATOM 189 O CYS A 12 5.842 3.647 -13.182 1.00 0.00 O ATOM 190 CB CYS A 12 3.334 4.697 -11.605 1.00 0.00 C ATOM 191 SG CYS A 12 2.272 3.566 -12.541 1.00 0.00 S ATOM 0 H CYS A 12 5.145 5.956 -10.589 1.00 0.00 H new ATOM 0 HA CYS A 12 4.394 3.276 -10.334 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.797 5.081 -10.738 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.599 5.556 -12.222 1.00 0.00 H new ATOM 197 N MET A 13 4.960 1.848 -12.284 1.00 0.00 N ATOM 198 CA MET A 13 5.508 0.986 -13.368 1.00 0.00 C ATOM 199 C MET A 13 4.600 1.038 -14.599 1.00 0.00 C ATOM 200 O MET A 13 5.059 0.989 -15.723 1.00 0.00 O ATOM 201 CB MET A 13 5.546 -0.422 -12.775 1.00 0.00 C ATOM 202 CG MET A 13 6.975 -0.745 -12.339 1.00 0.00 C ATOM 203 SD MET A 13 7.329 -2.488 -12.676 1.00 0.00 S ATOM 204 CE MET A 13 6.644 -3.154 -11.141 1.00 0.00 C ATOM 0 H MET A 13 4.420 1.359 -11.570 1.00 0.00 H new ATOM 0 HA MET A 13 6.495 1.311 -13.696 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.869 -0.489 -11.923 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.205 -1.149 -13.512 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.682 -0.110 -12.873 1.00 0.00 H new ATOM 0 HG3 MET A 13 7.098 -0.537 -11.276 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.000 -4.174 -10.996 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.963 -2.536 -10.302 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.556 -3.154 -11.198 1.00 0.00 H new ATOM 214 N ALA A 14 3.317 1.139 -14.394 1.00 0.00 N ATOM 215 CA ALA A 14 2.376 1.198 -15.552 1.00 0.00 C ATOM 216 C ALA A 14 2.338 2.612 -16.139 1.00 0.00 C ATOM 217 O ALA A 14 2.970 2.894 -17.139 1.00 0.00 O ATOM 218 CB ALA A 14 1.011 0.824 -14.974 1.00 0.00 C ATOM 0 H ALA A 14 2.877 1.183 -13.475 1.00 0.00 H new ATOM 0 HA ALA A 14 2.677 0.529 -16.358 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.262 0.845 -15.766 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.059 -0.177 -14.546 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.737 1.538 -14.197 1.00 0.00 H new ATOM 224 N CYS A 15 1.604 3.505 -15.529 1.00 0.00 N ATOM 225 CA CYS A 15 1.534 4.896 -16.059 1.00 0.00 C ATOM 226 C CYS A 15 2.945 5.457 -16.214 1.00 0.00 C ATOM 227 O CYS A 15 3.255 6.144 -17.166 1.00 0.00 O ATOM 228 CB CYS A 15 0.751 5.688 -15.010 1.00 0.00 C ATOM 229 SG CYS A 15 -1.022 5.499 -15.321 1.00 0.00 S ATOM 0 H CYS A 15 1.052 3.331 -14.689 1.00 0.00 H new ATOM 0 HA CYS A 15 1.056 4.946 -17.037 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.997 5.331 -14.010 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.029 6.741 -15.050 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.494 4.545 -14.575 1.00 0.00 H new ATOM 235 N GLY A 16 3.804 5.159 -15.283 1.00 0.00 N ATOM 236 CA GLY A 16 5.202 5.664 -15.373 1.00 0.00 C ATOM 237 C GLY A 16 5.271 7.105 -14.866 1.00 0.00 C ATOM 238 O GLY A 16 6.062 7.898 -15.337 1.00 0.00 O ATOM 0 H GLY A 16 3.600 4.588 -14.463 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.865 5.030 -14.784 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.549 5.616 -16.405 1.00 0.00 H new ATOM 242 N LYS A 17 4.457 7.455 -13.906 1.00 0.00 N ATOM 243 CA LYS A 17 4.495 8.850 -13.376 1.00 0.00 C ATOM 244 C LYS A 17 5.475 8.958 -12.204 1.00 0.00 C ATOM 245 O LYS A 17 5.514 8.111 -11.334 1.00 0.00 O ATOM 246 CB LYS A 17 3.070 9.144 -12.909 1.00 0.00 C ATOM 247 CG LYS A 17 2.822 8.480 -11.551 1.00 0.00 C ATOM 248 CD LYS A 17 1.369 8.699 -11.126 1.00 0.00 C ATOM 249 CE LYS A 17 0.958 10.150 -11.399 1.00 0.00 C ATOM 250 NZ LYS A 17 1.921 10.978 -10.619 1.00 0.00 N ATOM 0 H LYS A 17 3.771 6.840 -13.468 1.00 0.00 H new ATOM 0 HA LYS A 17 4.831 9.559 -14.132 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.918 10.221 -12.831 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.353 8.773 -13.642 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.036 7.413 -11.613 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.496 8.897 -10.803 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.715 8.018 -11.671 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.253 8.472 -10.066 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.010 10.381 -12.463 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.068 10.336 -11.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.422 11.788 -10.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.342 10.401 -9.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.672 11.324 -11.250 1.00 0.00 H new ATOM 264 N GLY A 18 6.261 9.997 -12.172 1.00 0.00 N ATOM 265 CA GLY A 18 7.234 10.162 -11.056 1.00 0.00 C ATOM 266 C GLY A 18 6.485 10.565 -9.783 1.00 0.00 C ATOM 267 O GLY A 18 6.111 11.708 -9.610 1.00 0.00 O ATOM 0 H GLY A 18 6.272 10.740 -12.871 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.777 9.231 -10.892 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.973 10.921 -11.312 1.00 0.00 H new ATOM 271 N PHE A 19 6.262 9.628 -8.902 1.00 0.00 N ATOM 272 CA PHE A 19 5.533 9.927 -7.629 1.00 0.00 C ATOM 273 C PHE A 19 5.864 11.332 -7.120 1.00 0.00 C ATOM 274 O PHE A 19 6.954 11.832 -7.308 1.00 0.00 O ATOM 275 CB PHE A 19 6.028 8.873 -6.638 1.00 0.00 C ATOM 276 CG PHE A 19 5.297 7.580 -6.887 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.899 7.555 -6.863 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.014 6.406 -7.154 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.216 6.359 -7.106 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.331 5.210 -7.395 1.00 0.00 C ATOM 281 CZ PHE A 19 3.931 5.186 -7.371 1.00 0.00 C ATOM 0 H PHE A 19 6.556 8.657 -9.008 1.00 0.00 H new ATOM 0 HA PHE A 19 4.452 9.897 -7.766 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.102 8.725 -6.751 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.859 9.210 -5.615 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.346 8.460 -6.657 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.094 6.425 -7.174 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.136 6.341 -7.089 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.883 4.305 -7.600 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.403 4.262 -7.557 1.00 0.00 H new ATOM 291 N SER A 20 4.926 11.969 -6.475 1.00 0.00 N ATOM 292 CA SER A 20 5.180 13.341 -5.950 1.00 0.00 C ATOM 293 C SER A 20 4.172 13.678 -4.846 1.00 0.00 C ATOM 294 O SER A 20 3.544 12.807 -4.277 1.00 0.00 O ATOM 295 CB SER A 20 4.988 14.265 -7.152 1.00 0.00 C ATOM 296 OG SER A 20 6.237 14.848 -7.499 1.00 0.00 O ATOM 0 H SER A 20 3.994 11.599 -6.289 1.00 0.00 H new ATOM 0 HA SER A 20 6.174 13.441 -5.514 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.588 13.704 -7.997 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.263 15.044 -6.915 1.00 0.00 H new ATOM 0 HG SER A 20 6.918 14.146 -7.568 1.00 0.00 H new ATOM 302 N VAL A 21 4.018 14.936 -4.540 1.00 0.00 N ATOM 303 CA VAL A 21 3.055 15.334 -3.472 1.00 0.00 C ATOM 304 C VAL A 21 1.616 15.203 -3.979 1.00 0.00 C ATOM 305 O VAL A 21 0.670 15.337 -3.228 1.00 0.00 O ATOM 306 CB VAL A 21 3.384 16.798 -3.176 1.00 0.00 C ATOM 307 CG1 VAL A 21 2.230 17.439 -2.404 1.00 0.00 C ATOM 308 CG2 VAL A 21 4.662 16.875 -2.335 1.00 0.00 C ATOM 0 H VAL A 21 4.517 15.707 -4.983 1.00 0.00 H new ATOM 0 HA VAL A 21 3.137 14.705 -2.585 1.00 0.00 H new ATOM 0 HB VAL A 21 3.532 17.331 -4.115 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.467 18.482 -2.195 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.320 17.387 -3.001 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.079 16.906 -1.465 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.896 17.918 -2.124 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.513 16.340 -1.397 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.487 16.422 -2.884 1.00 0.00 H new ATOM 318 N THR A 22 1.442 14.952 -5.248 1.00 0.00 N ATOM 319 CA THR A 22 0.063 14.822 -5.803 1.00 0.00 C ATOM 320 C THR A 22 -0.413 13.367 -5.747 1.00 0.00 C ATOM 321 O THR A 22 -1.529 13.086 -5.356 1.00 0.00 O ATOM 322 CB THR A 22 0.177 15.293 -7.254 1.00 0.00 C ATOM 323 OG1 THR A 22 1.450 14.926 -7.769 1.00 0.00 O ATOM 324 CG2 THR A 22 0.022 16.814 -7.310 1.00 0.00 C ATOM 0 H THR A 22 2.195 14.831 -5.925 1.00 0.00 H new ATOM 0 HA THR A 22 -0.661 15.406 -5.235 1.00 0.00 H new ATOM 0 HB THR A 22 -0.606 14.827 -7.852 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.525 15.225 -8.699 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.103 17.150 -8.344 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.953 17.095 -6.912 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.805 17.282 -6.714 1.00 0.00 H new ATOM 332 N VAL A 23 0.417 12.442 -6.138 1.00 0.00 N ATOM 333 CA VAL A 23 0.000 11.010 -6.110 1.00 0.00 C ATOM 334 C VAL A 23 0.802 10.235 -5.062 1.00 0.00 C ATOM 335 O VAL A 23 1.940 10.549 -4.775 1.00 0.00 O ATOM 336 CB VAL A 23 0.306 10.475 -7.509 1.00 0.00 C ATOM 337 CG1 VAL A 23 0.091 8.959 -7.538 1.00 0.00 C ATOM 338 CG2 VAL A 23 -0.625 11.138 -8.529 1.00 0.00 C ATOM 0 H VAL A 23 1.364 12.613 -6.475 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.053 10.901 -5.849 1.00 0.00 H new ATOM 0 HB VAL A 23 1.342 10.701 -7.761 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.310 8.580 -8.536 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.755 8.484 -6.816 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.944 8.733 -7.283 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.405 10.755 -9.525 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.661 10.914 -8.275 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.472 12.217 -8.513 1.00 0.00 H new ATOM 348 N ARG A 24 0.217 9.213 -4.502 1.00 0.00 N ATOM 349 CA ARG A 24 0.939 8.396 -3.487 1.00 0.00 C ATOM 350 C ARG A 24 1.464 7.119 -4.141 1.00 0.00 C ATOM 351 O ARG A 24 1.240 6.879 -5.309 1.00 0.00 O ATOM 352 CB ARG A 24 -0.109 8.053 -2.427 1.00 0.00 C ATOM 353 CG ARG A 24 -0.877 9.312 -2.032 1.00 0.00 C ATOM 354 CD ARG A 24 -1.914 8.961 -0.962 1.00 0.00 C ATOM 355 NE ARG A 24 -1.149 8.905 0.315 1.00 0.00 N ATOM 356 CZ ARG A 24 -1.166 9.926 1.128 1.00 0.00 C ATOM 357 NH1 ARG A 24 -2.133 10.052 1.996 1.00 0.00 N ATOM 358 NH2 ARG A 24 -0.220 10.823 1.071 1.00 0.00 N ATOM 0 H ARG A 24 -0.735 8.907 -4.705 1.00 0.00 H new ATOM 0 HA ARG A 24 1.791 8.923 -3.058 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.798 7.302 -2.813 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.375 7.621 -1.551 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.189 10.067 -1.653 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.370 9.740 -2.905 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.703 9.712 -0.916 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.394 8.006 -1.176 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.613 8.071 0.554 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.874 9.353 2.038 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.147 10.850 2.632 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.534 10.727 0.391 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.234 11.620 1.707 1.00 0.00 H new ATOM 372 N ARG A 25 2.151 6.293 -3.404 1.00 0.00 N ATOM 373 CA ARG A 25 2.670 5.032 -4.006 1.00 0.00 C ATOM 374 C ARG A 25 1.704 3.885 -3.722 1.00 0.00 C ATOM 375 O ARG A 25 0.966 3.912 -2.761 1.00 0.00 O ATOM 376 CB ARG A 25 4.016 4.785 -3.325 1.00 0.00 C ATOM 377 CG ARG A 25 5.128 4.819 -4.373 1.00 0.00 C ATOM 378 CD ARG A 25 6.412 4.219 -3.790 1.00 0.00 C ATOM 379 NE ARG A 25 6.492 4.748 -2.399 1.00 0.00 N ATOM 380 CZ ARG A 25 6.419 3.932 -1.381 1.00 0.00 C ATOM 381 NH1 ARG A 25 5.778 2.800 -1.489 1.00 0.00 N ATOM 382 NH2 ARG A 25 6.986 4.255 -0.251 1.00 0.00 N ATOM 0 H ARG A 25 2.375 6.433 -2.419 1.00 0.00 H new ATOM 0 HA ARG A 25 2.775 5.102 -5.089 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.195 5.544 -2.563 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.008 3.820 -2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.824 4.259 -5.257 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.308 5.846 -4.692 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.376 3.130 -3.796 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.284 4.512 -4.374 1.00 0.00 H new ATOM 0 HE ARG A 25 6.604 5.749 -2.241 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.331 2.549 -2.371 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.724 2.166 -0.691 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.484 5.141 -0.165 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.932 3.621 0.546 1.00 0.00 H new ATOM 396 N HIS A 26 1.706 2.879 -4.550 1.00 0.00 N ATOM 397 CA HIS A 26 0.789 1.725 -4.327 1.00 0.00 C ATOM 398 C HIS A 26 1.286 0.521 -5.124 1.00 0.00 C ATOM 399 O HIS A 26 1.233 0.516 -6.337 1.00 0.00 O ATOM 400 CB HIS A 26 -0.574 2.173 -4.859 1.00 0.00 C ATOM 401 CG HIS A 26 -1.159 3.232 -3.967 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.841 2.920 -2.803 1.00 0.00 N ATOM 403 CD2 HIS A 26 -1.185 4.602 -4.062 1.00 0.00 C ATOM 404 CE1 HIS A 26 -2.248 4.075 -2.248 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.874 5.133 -2.975 1.00 0.00 N ATOM 0 H HIS A 26 2.304 2.805 -5.373 1.00 0.00 H new ATOM 0 HA HIS A 26 0.738 1.438 -3.277 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.467 2.560 -5.873 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.250 1.319 -4.913 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -2.005 1.984 -2.434 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.739 5.179 -4.858 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.809 4.140 -1.327 1.00 0.00 H new ATOM 413 N HIS A 27 1.772 -0.503 -4.473 1.00 0.00 N ATOM 414 CA HIS A 27 2.257 -1.667 -5.257 1.00 0.00 C ATOM 415 C HIS A 27 1.344 -2.884 -5.077 1.00 0.00 C ATOM 416 O HIS A 27 0.855 -3.161 -3.999 1.00 0.00 O ATOM 417 CB HIS A 27 3.676 -1.963 -4.775 1.00 0.00 C ATOM 418 CG HIS A 27 3.657 -2.371 -3.333 1.00 0.00 C ATOM 419 ND1 HIS A 27 3.169 -3.598 -2.912 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.080 -1.726 -2.204 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.313 -3.652 -1.575 1.00 0.00 C ATOM 422 NE2 HIS A 27 3.864 -2.535 -1.092 1.00 0.00 N ATOM 0 H HIS A 27 1.852 -0.581 -3.459 1.00 0.00 H new ATOM 0 HA HIS A 27 2.250 -1.440 -6.323 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.115 -2.757 -5.379 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.303 -1.081 -4.903 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.516 -0.738 -2.179 1.00 0.00 H new ATOM 0 HE1 HIS A 27 3.019 -4.495 -0.967 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.080 -2.321 -0.118 1.00 0.00 H new ATOM 430 N CYS A 28 1.112 -3.606 -6.142 1.00 0.00 N ATOM 431 CA CYS A 28 0.228 -4.808 -6.073 1.00 0.00 C ATOM 432 C CYS A 28 0.906 -5.938 -5.291 1.00 0.00 C ATOM 433 O CYS A 28 2.037 -6.298 -5.556 1.00 0.00 O ATOM 434 CB CYS A 28 0.021 -5.217 -7.532 1.00 0.00 C ATOM 435 SG CYS A 28 -1.267 -6.484 -7.637 1.00 0.00 S ATOM 0 H CYS A 28 1.501 -3.413 -7.065 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.711 -4.599 -5.561 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.262 -4.348 -8.126 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.954 -5.598 -7.948 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.194 -7.082 -8.789 1.00 0.00 H new ATOM 441 N ARG A 29 0.218 -6.497 -4.331 1.00 0.00 N ATOM 442 CA ARG A 29 0.809 -7.605 -3.524 1.00 0.00 C ATOM 443 C ARG A 29 0.708 -8.932 -4.276 1.00 0.00 C ATOM 444 O ARG A 29 1.264 -9.932 -3.869 1.00 0.00 O ATOM 445 CB ARG A 29 -0.043 -7.662 -2.258 1.00 0.00 C ATOM 446 CG ARG A 29 0.357 -6.523 -1.323 1.00 0.00 C ATOM 447 CD ARG A 29 -0.559 -6.528 -0.098 1.00 0.00 C ATOM 448 NE ARG A 29 -0.057 -5.418 0.756 1.00 0.00 N ATOM 449 CZ ARG A 29 0.713 -5.681 1.775 1.00 0.00 C ATOM 450 NH1 ARG A 29 1.922 -6.136 1.581 1.00 0.00 N ATOM 451 NH2 ARG A 29 0.275 -5.487 2.990 1.00 0.00 N ATOM 0 H ARG A 29 -0.732 -6.233 -4.070 1.00 0.00 H new ATOM 0 HA ARG A 29 1.865 -7.436 -3.313 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.100 -7.582 -2.514 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.093 -8.621 -1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.396 -6.638 -1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.283 -5.568 -1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.600 -6.370 -0.381 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.513 -7.482 0.426 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.314 -4.454 0.545 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.264 -6.286 0.632 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.524 -6.341 2.379 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.669 -5.130 3.141 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.876 -5.692 3.788 1.00 0.00 H new ATOM 465 N GLN A 30 -0.004 -8.950 -5.367 1.00 0.00 N ATOM 466 CA GLN A 30 -0.146 -10.216 -6.138 1.00 0.00 C ATOM 467 C GLN A 30 0.872 -10.251 -7.276 1.00 0.00 C ATOM 468 O GLN A 30 1.648 -11.178 -7.401 1.00 0.00 O ATOM 469 CB GLN A 30 -1.571 -10.188 -6.687 1.00 0.00 C ATOM 470 CG GLN A 30 -2.472 -11.051 -5.802 1.00 0.00 C ATOM 471 CD GLN A 30 -3.130 -12.139 -6.652 1.00 0.00 C ATOM 472 OE1 GLN A 30 -2.648 -13.251 -6.719 1.00 0.00 O ATOM 473 NE2 GLN A 30 -4.223 -11.864 -7.307 1.00 0.00 N ATOM 0 H GLN A 30 -0.493 -8.145 -5.758 1.00 0.00 H new ATOM 0 HA GLN A 30 0.033 -11.099 -5.525 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.942 -9.164 -6.714 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.585 -10.559 -7.712 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.887 -11.504 -5.001 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.235 -10.433 -5.329 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.629 -10.930 -7.252 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.672 -12.583 -7.875 1.00 0.00 H new ATOM 482 N CYS A 31 0.887 -9.242 -8.101 1.00 0.00 N ATOM 483 CA CYS A 31 1.865 -9.215 -9.223 1.00 0.00 C ATOM 484 C CYS A 31 3.215 -8.705 -8.716 1.00 0.00 C ATOM 485 O CYS A 31 4.259 -9.078 -9.212 1.00 0.00 O ATOM 486 CB CYS A 31 1.271 -8.245 -10.245 1.00 0.00 C ATOM 487 SG CYS A 31 0.402 -9.179 -11.531 1.00 0.00 S ATOM 0 H CYS A 31 0.265 -8.436 -8.047 1.00 0.00 H new ATOM 0 HA CYS A 31 2.034 -10.201 -9.656 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.583 -7.557 -9.753 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.061 -7.641 -10.691 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.829 -9.381 -11.164 1.00 0.00 H new ATOM 493 N GLY A 32 3.199 -7.854 -7.724 1.00 0.00 N ATOM 494 CA GLY A 32 4.475 -7.318 -7.180 1.00 0.00 C ATOM 495 C GLY A 32 4.920 -6.133 -8.030 1.00 0.00 C ATOM 496 O GLY A 32 6.050 -6.060 -8.469 1.00 0.00 O ATOM 0 H GLY A 32 2.354 -7.508 -7.268 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.341 -7.008 -6.143 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.241 -8.093 -7.185 1.00 0.00 H new ATOM 500 N ASN A 33 4.038 -5.206 -8.275 1.00 0.00 N ATOM 501 CA ASN A 33 4.414 -4.032 -9.110 1.00 0.00 C ATOM 502 C ASN A 33 4.058 -2.726 -8.396 1.00 0.00 C ATOM 503 O ASN A 33 3.368 -2.727 -7.400 1.00 0.00 O ATOM 504 CB ASN A 33 3.592 -4.186 -10.389 1.00 0.00 C ATOM 505 CG ASN A 33 3.937 -5.517 -11.062 1.00 0.00 C ATOM 506 OD1 ASN A 33 3.134 -6.069 -11.786 1.00 0.00 O ATOM 507 ND2 ASN A 33 5.107 -6.061 -10.853 1.00 0.00 N ATOM 0 H ASN A 33 3.076 -5.210 -7.935 1.00 0.00 H new ATOM 0 HA ASN A 33 5.485 -3.994 -9.309 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.528 -4.149 -10.156 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.798 -3.359 -11.068 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.344 -6.948 -11.298 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.783 -5.599 -10.245 1.00 0.00 H new ATOM 514 N ILE A 34 4.518 -1.613 -8.905 1.00 0.00 N ATOM 515 CA ILE A 34 4.198 -0.307 -8.263 1.00 0.00 C ATOM 516 C ILE A 34 3.240 0.477 -9.169 1.00 0.00 C ATOM 517 O ILE A 34 3.469 0.608 -10.354 1.00 0.00 O ATOM 518 CB ILE A 34 5.538 0.421 -8.154 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.440 -0.308 -7.137 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.294 1.874 -7.726 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.245 0.254 -5.724 1.00 0.00 C ATOM 0 H ILE A 34 5.102 -1.554 -9.739 1.00 0.00 H new ATOM 0 HA ILE A 34 3.720 -0.420 -7.290 1.00 0.00 H new ATOM 0 HB ILE A 34 6.041 0.423 -9.121 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.212 -1.374 -7.142 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.484 -0.204 -7.432 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.248 2.395 -7.648 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.669 2.371 -8.467 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.792 1.889 -6.759 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.893 -0.278 -5.028 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.497 1.314 -5.716 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.206 0.126 -5.422 1.00 0.00 H new ATOM 533 N PHE A 35 2.170 0.992 -8.631 1.00 0.00 N ATOM 534 CA PHE A 35 1.211 1.756 -9.482 1.00 0.00 C ATOM 535 C PHE A 35 0.819 3.064 -8.799 1.00 0.00 C ATOM 536 O PHE A 35 0.809 3.166 -7.588 1.00 0.00 O ATOM 537 CB PHE A 35 -0.004 0.842 -9.621 1.00 0.00 C ATOM 538 CG PHE A 35 0.391 -0.409 -10.367 1.00 0.00 C ATOM 539 CD1 PHE A 35 1.045 -0.313 -11.601 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.099 -1.664 -9.825 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.409 -1.473 -12.292 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.462 -2.826 -10.516 1.00 0.00 C ATOM 543 CZ PHE A 35 1.116 -2.732 -11.750 1.00 0.00 C ATOM 0 H PHE A 35 1.918 0.919 -7.645 1.00 0.00 H new ATOM 0 HA PHE A 35 1.639 2.021 -10.449 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.393 0.584 -8.636 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.802 1.359 -10.153 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.269 0.657 -12.019 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.407 -1.737 -8.873 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.916 -1.399 -13.243 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.237 -3.796 -10.097 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.395 -3.629 -12.284 1.00 0.00 H new ATOM 553 N CYS A 36 0.492 4.069 -9.564 1.00 0.00 N ATOM 554 CA CYS A 36 0.099 5.365 -8.948 1.00 0.00 C ATOM 555 C CYS A 36 -1.316 5.261 -8.372 1.00 0.00 C ATOM 556 O CYS A 36 -2.100 4.425 -8.777 1.00 0.00 O ATOM 557 CB CYS A 36 0.153 6.387 -10.086 1.00 0.00 C ATOM 558 SG CYS A 36 -0.901 5.843 -11.452 1.00 0.00 S ATOM 0 H CYS A 36 0.480 4.048 -10.584 1.00 0.00 H new ATOM 0 HA CYS A 36 0.756 5.650 -8.126 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.176 7.362 -9.727 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.180 6.505 -10.432 1.00 0.00 H new ATOM 564 N ALA A 37 -1.650 6.098 -7.429 1.00 0.00 N ATOM 565 CA ALA A 37 -3.014 6.037 -6.827 1.00 0.00 C ATOM 566 C ALA A 37 -4.070 5.835 -7.917 1.00 0.00 C ATOM 567 O ALA A 37 -5.142 5.321 -7.668 1.00 0.00 O ATOM 568 CB ALA A 37 -3.205 7.388 -6.138 1.00 0.00 C ATOM 0 H ALA A 37 -1.039 6.821 -7.049 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.118 5.206 -6.130 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.189 7.422 -5.669 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.436 7.520 -5.377 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.127 8.187 -6.876 1.00 0.00 H new ATOM 574 N GLU A 38 -3.779 6.238 -9.125 1.00 0.00 N ATOM 575 CA GLU A 38 -4.768 6.071 -10.226 1.00 0.00 C ATOM 576 C GLU A 38 -4.729 4.637 -10.766 1.00 0.00 C ATOM 577 O GLU A 38 -5.743 4.077 -11.133 1.00 0.00 O ATOM 578 CB GLU A 38 -4.334 7.068 -11.302 1.00 0.00 C ATOM 579 CG GLU A 38 -4.579 8.495 -10.806 1.00 0.00 C ATOM 580 CD GLU A 38 -5.205 9.327 -11.928 1.00 0.00 C ATOM 581 OE1 GLU A 38 -4.562 9.483 -12.952 1.00 0.00 O ATOM 582 OE2 GLU A 38 -6.317 9.794 -11.743 1.00 0.00 O ATOM 0 H GLU A 38 -2.898 6.676 -9.396 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.790 6.251 -9.894 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.279 6.930 -11.536 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.891 6.891 -12.222 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.238 8.481 -9.938 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.640 8.946 -10.486 1.00 0.00 H new ATOM 589 N CYS A 39 -3.570 4.034 -10.814 1.00 0.00 N ATOM 590 CA CYS A 39 -3.483 2.637 -11.326 1.00 0.00 C ATOM 591 C CYS A 39 -3.753 1.653 -10.189 1.00 0.00 C ATOM 592 O CYS A 39 -4.310 0.590 -10.389 1.00 0.00 O ATOM 593 CB CYS A 39 -2.053 2.476 -11.843 1.00 0.00 C ATOM 594 SG CYS A 39 -1.959 3.063 -13.554 1.00 0.00 S ATOM 0 H CYS A 39 -2.684 4.447 -10.522 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.215 2.441 -12.110 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.363 3.040 -11.216 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.751 1.430 -11.789 1.00 0.00 H new ATOM 600 N SER A 40 -3.356 1.998 -8.998 1.00 0.00 N ATOM 601 CA SER A 40 -3.581 1.088 -7.841 1.00 0.00 C ATOM 602 C SER A 40 -4.924 1.388 -7.175 1.00 0.00 C ATOM 603 O SER A 40 -5.174 0.980 -6.058 1.00 0.00 O ATOM 604 CB SER A 40 -2.440 1.385 -6.879 1.00 0.00 C ATOM 605 OG SER A 40 -2.666 2.648 -6.266 1.00 0.00 O ATOM 0 H SER A 40 -2.884 2.874 -8.774 1.00 0.00 H new ATOM 0 HA SER A 40 -3.604 0.041 -8.145 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.375 0.605 -6.120 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.490 1.391 -7.413 1.00 0.00 H new ATOM 0 HG SER A 40 -2.452 3.363 -6.901 1.00 0.00 H new ATOM 611 N ALA A 41 -5.794 2.093 -7.842 1.00 0.00 N ATOM 612 CA ALA A 41 -7.119 2.405 -7.230 1.00 0.00 C ATOM 613 C ALA A 41 -8.014 1.159 -7.240 1.00 0.00 C ATOM 614 O ALA A 41 -9.154 1.207 -7.657 1.00 0.00 O ATOM 615 CB ALA A 41 -7.714 3.502 -8.110 1.00 0.00 C ATOM 0 H ALA A 41 -5.648 2.466 -8.780 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.030 2.722 -6.191 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.693 3.787 -7.724 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.055 4.370 -8.105 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.820 3.133 -9.130 1.00 0.00 H new ATOM 621 N LYS A 42 -7.501 0.046 -6.781 1.00 0.00 N ATOM 622 CA LYS A 42 -8.307 -1.206 -6.762 1.00 0.00 C ATOM 623 C LYS A 42 -7.840 -2.109 -5.617 1.00 0.00 C ATOM 624 O LYS A 42 -6.665 -2.379 -5.467 1.00 0.00 O ATOM 625 CB LYS A 42 -8.031 -1.874 -8.108 1.00 0.00 C ATOM 626 CG LYS A 42 -9.084 -1.429 -9.123 1.00 0.00 C ATOM 627 CD LYS A 42 -10.198 -2.474 -9.195 1.00 0.00 C ATOM 628 CE LYS A 42 -11.355 -1.931 -10.036 1.00 0.00 C ATOM 629 NZ LYS A 42 -11.079 -2.404 -11.422 1.00 0.00 N ATOM 0 H LYS A 42 -6.553 -0.047 -6.417 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.369 -1.013 -6.611 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.035 -1.607 -8.461 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.051 -2.958 -7.999 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.496 -0.462 -8.835 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.627 -1.301 -10.104 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.818 -3.397 -9.633 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.547 -2.718 -8.192 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.314 -2.303 -9.675 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.399 -0.843 -9.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -11.930 -2.282 -12.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.298 -1.851 -11.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.816 -3.410 -11.400 1.00 0.00 H new ATOM 643 N ASN A 43 -8.750 -2.581 -4.813 1.00 0.00 N ATOM 644 CA ASN A 43 -8.360 -3.468 -3.680 1.00 0.00 C ATOM 645 C ASN A 43 -9.276 -4.693 -3.647 1.00 0.00 C ATOM 646 O ASN A 43 -10.404 -4.645 -4.095 1.00 0.00 O ATOM 647 CB ASN A 43 -8.554 -2.618 -2.426 1.00 0.00 C ATOM 648 CG ASN A 43 -7.745 -1.327 -2.555 1.00 0.00 C ATOM 649 OD1 ASN A 43 -8.234 -0.256 -2.255 1.00 0.00 O ATOM 650 ND2 ASN A 43 -6.516 -1.383 -2.992 1.00 0.00 N ATOM 0 H ASN A 43 -9.749 -2.391 -4.891 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.336 -3.832 -3.766 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.610 -2.386 -2.291 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.234 -3.173 -1.544 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.967 -0.528 -3.081 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -6.105 -2.282 -3.244 1.00 0.00 H new ATOM 657 N ALA A 44 -8.808 -5.791 -3.123 1.00 0.00 N ATOM 658 CA ALA A 44 -9.668 -7.007 -3.074 1.00 0.00 C ATOM 659 C ALA A 44 -9.418 -7.789 -1.785 1.00 0.00 C ATOM 660 O ALA A 44 -8.351 -7.736 -1.208 1.00 0.00 O ATOM 661 CB ALA A 44 -9.253 -7.836 -4.290 1.00 0.00 C ATOM 0 H ALA A 44 -7.874 -5.900 -2.729 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.729 -6.758 -3.090 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -9.843 -8.752 -4.325 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.424 -7.259 -5.199 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.195 -8.089 -4.214 1.00 0.00 H new ATOM 667 N LEU A 45 -10.397 -8.519 -1.334 1.00 0.00 N ATOM 668 CA LEU A 45 -10.223 -9.311 -0.086 1.00 0.00 C ATOM 669 C LEU A 45 -9.968 -10.780 -0.428 1.00 0.00 C ATOM 670 O LEU A 45 -10.578 -11.334 -1.319 1.00 0.00 O ATOM 671 CB LEU A 45 -11.545 -9.159 0.664 1.00 0.00 C ATOM 672 CG LEU A 45 -11.330 -9.477 2.143 1.00 0.00 C ATOM 673 CD1 LEU A 45 -11.947 -8.371 3.001 1.00 0.00 C ATOM 674 CD2 LEU A 45 -11.999 -10.814 2.476 1.00 0.00 C ATOM 0 H LEU A 45 -11.312 -8.602 -1.776 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.375 -8.969 0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -11.925 -8.144 0.551 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.294 -9.829 0.242 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.262 -9.540 2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -11.793 -8.600 4.056 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.473 -7.419 2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -13.016 -8.305 2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.847 -11.044 3.531 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -13.067 -10.748 2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.559 -11.603 1.866 1.00 0.00 H new ATOM 686 N THR A 46 -9.068 -11.413 0.272 1.00 0.00 N ATOM 687 CA THR A 46 -8.774 -12.845 -0.019 1.00 0.00 C ATOM 688 C THR A 46 -8.856 -13.674 1.263 1.00 0.00 C ATOM 689 O THR A 46 -8.820 -13.139 2.354 1.00 0.00 O ATOM 690 CB THR A 46 -7.343 -12.853 -0.566 1.00 0.00 C ATOM 691 OG1 THR A 46 -6.428 -12.676 0.505 1.00 0.00 O ATOM 692 CG2 THR A 46 -7.173 -11.720 -1.578 1.00 0.00 C ATOM 0 H THR A 46 -8.524 -11.002 1.031 1.00 0.00 H new ATOM 0 HA THR A 46 -9.485 -13.275 -0.724 1.00 0.00 H new ATOM 0 HB THR A 46 -7.148 -13.806 -1.058 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.529 -12.523 0.146 1.00 0.00 H new ATOM 0 HG21 THR A 46 -6.154 -11.728 -1.965 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.875 -11.858 -2.400 1.00 0.00 H new ATOM 0 HG23 THR A 46 -7.368 -10.765 -1.091 1.00 0.00 H new ATOM 700 N PRO A 47 -8.955 -14.964 1.085 1.00 0.00 N ATOM 701 CA PRO A 47 -9.033 -15.889 2.241 1.00 0.00 C ATOM 702 C PRO A 47 -7.676 -15.965 2.943 1.00 0.00 C ATOM 703 O PRO A 47 -7.542 -16.552 3.997 1.00 0.00 O ATOM 704 CB PRO A 47 -9.399 -17.228 1.606 1.00 0.00 C ATOM 705 CG PRO A 47 -8.917 -17.129 0.195 1.00 0.00 C ATOM 706 CD PRO A 47 -9.002 -15.676 -0.196 1.00 0.00 C ATOM 0 HA PRO A 47 -9.752 -15.578 2.998 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.922 -18.057 2.129 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -10.474 -17.403 1.645 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.893 -17.492 0.110 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.529 -17.743 -0.466 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -8.175 -15.387 -0.844 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -9.922 -15.461 -0.739 1.00 0.00 H new ATOM 714 N SER A 48 -6.668 -15.368 2.363 1.00 0.00 N ATOM 715 CA SER A 48 -5.317 -15.399 2.994 1.00 0.00 C ATOM 716 C SER A 48 -5.309 -14.536 4.258 1.00 0.00 C ATOM 717 O SER A 48 -4.967 -14.993 5.331 1.00 0.00 O ATOM 718 CB SER A 48 -4.376 -14.819 1.937 1.00 0.00 C ATOM 719 OG SER A 48 -3.033 -14.937 2.391 1.00 0.00 O ATOM 0 H SER A 48 -6.723 -14.861 1.480 1.00 0.00 H new ATOM 0 HA SER A 48 -5.020 -16.404 3.295 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.501 -15.348 0.992 1.00 0.00 H new ATOM 0 HB3 SER A 48 -4.619 -13.773 1.751 1.00 0.00 H new ATOM 0 HG SER A 48 -2.426 -14.568 1.716 1.00 0.00 H new ATOM 725 N SER A 49 -5.687 -13.292 4.140 1.00 0.00 N ATOM 726 CA SER A 49 -5.704 -12.401 5.336 1.00 0.00 C ATOM 727 C SER A 49 -7.134 -11.943 5.637 1.00 0.00 C ATOM 728 O SER A 49 -7.358 -11.072 6.454 1.00 0.00 O ATOM 729 CB SER A 49 -4.830 -11.208 4.955 1.00 0.00 C ATOM 730 OG SER A 49 -3.508 -11.424 5.429 1.00 0.00 O ATOM 0 H SER A 49 -5.985 -12.854 3.268 1.00 0.00 H new ATOM 0 HA SER A 49 -5.338 -12.906 6.230 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.824 -11.078 3.873 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.237 -10.292 5.384 1.00 0.00 H new ATOM 0 HG SER A 49 -2.944 -10.661 5.185 1.00 0.00 H new ATOM 736 N LYS A 50 -8.105 -12.523 4.985 1.00 0.00 N ATOM 737 CA LYS A 50 -9.519 -12.119 5.239 1.00 0.00 C ATOM 738 C LYS A 50 -9.648 -10.593 5.232 1.00 0.00 C ATOM 739 O LYS A 50 -10.530 -10.032 5.849 1.00 0.00 O ATOM 740 CB LYS A 50 -9.848 -12.679 6.622 1.00 0.00 C ATOM 741 CG LYS A 50 -9.569 -14.183 6.639 1.00 0.00 C ATOM 742 CD LYS A 50 -10.757 -14.916 7.267 1.00 0.00 C ATOM 743 CE LYS A 50 -10.895 -16.300 6.627 1.00 0.00 C ATOM 744 NZ LYS A 50 -11.283 -17.201 7.748 1.00 0.00 N ATOM 0 H LYS A 50 -7.981 -13.258 4.289 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.198 -12.495 4.474 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -9.248 -12.178 7.382 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.894 -12.489 6.865 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -9.401 -14.544 5.624 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.661 -14.389 7.205 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.611 -15.013 8.343 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -11.672 -14.342 7.120 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.650 -16.299 5.841 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.959 -16.619 6.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -11.397 -18.171 7.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -10.542 -17.186 8.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -12.181 -16.876 8.160 1.00 0.00 H new ATOM 758 N LYS A 51 -8.774 -9.920 4.534 1.00 0.00 N ATOM 759 CA LYS A 51 -8.847 -8.432 4.484 1.00 0.00 C ATOM 760 C LYS A 51 -8.631 -7.951 3.047 1.00 0.00 C ATOM 761 O LYS A 51 -8.188 -8.701 2.200 1.00 0.00 O ATOM 762 CB LYS A 51 -7.721 -7.945 5.395 1.00 0.00 C ATOM 763 CG LYS A 51 -8.116 -8.170 6.858 1.00 0.00 C ATOM 764 CD LYS A 51 -7.546 -7.044 7.723 1.00 0.00 C ATOM 765 CE LYS A 51 -7.678 -7.420 9.200 1.00 0.00 C ATOM 766 NZ LYS A 51 -9.041 -6.964 9.595 1.00 0.00 N ATOM 0 H LYS A 51 -8.013 -10.336 3.997 1.00 0.00 H new ATOM 0 HA LYS A 51 -9.816 -8.050 4.807 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.799 -8.480 5.169 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.527 -6.887 5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.202 -8.200 6.952 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.740 -9.133 7.203 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -6.499 -6.873 7.472 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.078 -6.113 7.524 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.564 -8.494 9.345 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -6.910 -6.934 9.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.205 -7.188 10.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.118 -5.937 9.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.752 -7.449 9.011 1.00 0.00 H new ATOM 780 N PRO A 52 -8.959 -6.710 2.818 1.00 0.00 N ATOM 781 CA PRO A 52 -8.806 -6.119 1.467 1.00 0.00 C ATOM 782 C PRO A 52 -7.327 -5.924 1.122 1.00 0.00 C ATOM 783 O PRO A 52 -6.715 -4.945 1.503 1.00 0.00 O ATOM 784 CB PRO A 52 -9.517 -4.773 1.583 1.00 0.00 C ATOM 785 CG PRO A 52 -9.467 -4.438 3.040 1.00 0.00 C ATOM 786 CD PRO A 52 -9.496 -5.745 3.787 1.00 0.00 C ATOM 0 HA PRO A 52 -9.217 -6.750 0.679 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.019 -4.010 0.985 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.545 -4.837 1.227 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.563 -3.877 3.277 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.314 -3.812 3.322 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -8.888 -5.704 4.691 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.508 -6.008 4.096 1.00 0.00 H new ATOM 794 N VAL A 53 -6.749 -6.842 0.395 1.00 0.00 N ATOM 795 CA VAL A 53 -5.313 -6.696 0.021 1.00 0.00 C ATOM 796 C VAL A 53 -5.170 -5.618 -1.058 1.00 0.00 C ATOM 797 O VAL A 53 -6.127 -5.258 -1.715 1.00 0.00 O ATOM 798 CB VAL A 53 -4.898 -8.063 -0.522 1.00 0.00 C ATOM 799 CG1 VAL A 53 -5.847 -8.476 -1.648 1.00 0.00 C ATOM 800 CG2 VAL A 53 -3.468 -7.984 -1.063 1.00 0.00 C ATOM 0 H VAL A 53 -7.207 -7.684 0.045 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.690 -6.395 0.863 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.944 -8.801 0.279 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -5.550 -9.451 -2.035 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -6.865 -8.533 -1.263 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.803 -7.739 -2.450 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.171 -8.959 -1.450 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -3.422 -7.246 -1.864 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.791 -7.691 -0.260 1.00 0.00 H new ATOM 810 N ARG A 54 -3.990 -5.096 -1.246 1.00 0.00 N ATOM 811 CA ARG A 54 -3.807 -4.039 -2.283 1.00 0.00 C ATOM 812 C ARG A 54 -3.372 -4.660 -3.610 1.00 0.00 C ATOM 813 O ARG A 54 -2.309 -5.240 -3.717 1.00 0.00 O ATOM 814 CB ARG A 54 -2.711 -3.125 -1.739 1.00 0.00 C ATOM 815 CG ARG A 54 -3.266 -1.710 -1.579 1.00 0.00 C ATOM 816 CD ARG A 54 -4.425 -1.729 -0.582 1.00 0.00 C ATOM 817 NE ARG A 54 -4.145 -0.611 0.362 1.00 0.00 N ATOM 818 CZ ARG A 54 -4.051 -0.845 1.643 1.00 0.00 C ATOM 819 NH1 ARG A 54 -5.046 -1.402 2.280 1.00 0.00 N ATOM 820 NH2 ARG A 54 -2.964 -0.523 2.288 1.00 0.00 N ATOM 0 H ARG A 54 -3.148 -5.353 -0.730 1.00 0.00 H new ATOM 0 HA ARG A 54 -4.732 -3.496 -2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.353 -3.498 -0.779 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -1.857 -3.119 -2.417 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -2.482 -1.037 -1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -3.606 -1.330 -2.542 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.381 -1.589 -1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -4.478 -2.683 -0.058 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.027 0.338 0.007 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.897 -1.654 1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -4.972 -1.585 3.281 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -2.186 -0.088 1.792 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -2.892 -0.706 3.289 1.00 0.00 H new ATOM 834 N VAL A 55 -4.184 -4.538 -4.623 1.00 0.00 N ATOM 835 CA VAL A 55 -3.818 -5.117 -5.946 1.00 0.00 C ATOM 836 C VAL A 55 -4.361 -4.236 -7.075 1.00 0.00 C ATOM 837 O VAL A 55 -5.498 -3.810 -7.050 1.00 0.00 O ATOM 838 CB VAL A 55 -4.481 -6.495 -5.975 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.683 -7.471 -5.107 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.910 -6.388 -5.437 1.00 0.00 C ATOM 0 H VAL A 55 -5.086 -4.062 -4.592 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.739 -5.183 -6.084 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.504 -6.860 -7.002 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.159 -8.451 -5.130 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.666 -7.552 -5.491 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.655 -7.106 -4.080 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.381 -7.371 -5.458 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.886 -6.019 -4.412 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.482 -5.698 -6.058 1.00 0.00 H new ATOM 850 N CYS A 56 -3.555 -3.958 -8.065 1.00 0.00 N ATOM 851 CA CYS A 56 -4.025 -3.102 -9.193 1.00 0.00 C ATOM 852 C CYS A 56 -5.277 -3.708 -9.834 1.00 0.00 C ATOM 853 O CYS A 56 -5.674 -4.812 -9.519 1.00 0.00 O ATOM 854 CB CYS A 56 -2.869 -3.096 -10.191 1.00 0.00 C ATOM 855 SG CYS A 56 -2.439 -4.799 -10.626 1.00 0.00 S ATOM 0 H CYS A 56 -2.592 -4.286 -8.141 1.00 0.00 H new ATOM 0 HA CYS A 56 -4.290 -2.097 -8.864 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.150 -2.541 -11.086 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.005 -2.590 -9.760 1.00 0.00 H new ATOM 861 N ASP A 57 -5.900 -2.994 -10.731 1.00 0.00 N ATOM 862 CA ASP A 57 -7.124 -3.534 -11.393 1.00 0.00 C ATOM 863 C ASP A 57 -6.844 -4.927 -11.966 1.00 0.00 C ATOM 864 O ASP A 57 -7.541 -5.881 -11.679 1.00 0.00 O ATOM 865 CB ASP A 57 -7.437 -2.547 -12.516 1.00 0.00 C ATOM 866 CG ASP A 57 -8.642 -3.049 -13.315 1.00 0.00 C ATOM 867 OD1 ASP A 57 -8.580 -4.166 -13.802 1.00 0.00 O ATOM 868 OD2 ASP A 57 -9.606 -2.311 -13.422 1.00 0.00 O ATOM 0 H ASP A 57 -5.616 -2.062 -11.034 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.957 -3.637 -10.698 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.648 -1.562 -12.100 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.572 -2.439 -13.171 1.00 0.00 H new ATOM 873 N ALA A 58 -5.826 -5.051 -12.774 1.00 0.00 N ATOM 874 CA ALA A 58 -5.497 -6.380 -13.367 1.00 0.00 C ATOM 875 C ALA A 58 -5.594 -7.474 -12.302 1.00 0.00 C ATOM 876 O ALA A 58 -6.385 -8.390 -12.409 1.00 0.00 O ATOM 877 CB ALA A 58 -4.057 -6.245 -13.866 1.00 0.00 C ATOM 0 H ALA A 58 -5.207 -4.289 -13.050 1.00 0.00 H new ATOM 0 HA ALA A 58 -6.183 -6.655 -14.168 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.739 -7.185 -14.318 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.002 -5.449 -14.608 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.402 -6.005 -13.028 1.00 0.00 H new ATOM 883 N CYS A 59 -4.794 -7.387 -11.276 1.00 0.00 N ATOM 884 CA CYS A 59 -4.839 -8.422 -10.205 1.00 0.00 C ATOM 885 C CYS A 59 -6.210 -8.421 -9.523 1.00 0.00 C ATOM 886 O CYS A 59 -6.792 -9.461 -9.283 1.00 0.00 O ATOM 887 CB CYS A 59 -3.746 -8.018 -9.216 1.00 0.00 C ATOM 888 SG CYS A 59 -2.254 -8.990 -9.534 1.00 0.00 S ATOM 0 H CYS A 59 -4.111 -6.644 -11.133 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.682 -9.427 -10.596 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.528 -6.955 -9.314 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.088 -8.181 -8.194 1.00 0.00 H new ATOM 894 N PHE A 60 -6.733 -7.265 -9.204 1.00 0.00 N ATOM 895 CA PHE A 60 -8.066 -7.214 -8.536 1.00 0.00 C ATOM 896 C PHE A 60 -9.027 -8.195 -9.213 1.00 0.00 C ATOM 897 O PHE A 60 -9.679 -8.988 -8.563 1.00 0.00 O ATOM 898 CB PHE A 60 -8.559 -5.775 -8.711 1.00 0.00 C ATOM 899 CG PHE A 60 -9.984 -5.669 -8.220 1.00 0.00 C ATOM 900 CD1 PHE A 60 -11.024 -6.247 -8.959 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.265 -4.997 -7.025 1.00 0.00 C ATOM 902 CE1 PHE A 60 -12.344 -6.150 -8.504 1.00 0.00 C ATOM 903 CE2 PHE A 60 -11.587 -4.900 -6.570 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.625 -5.477 -7.310 1.00 0.00 C ATOM 0 H PHE A 60 -6.297 -6.359 -9.376 1.00 0.00 H new ATOM 0 HA PHE A 60 -8.007 -7.492 -7.484 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.919 -5.090 -8.155 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.502 -5.484 -9.760 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -10.807 -6.768 -9.880 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.463 -4.553 -6.454 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -13.146 -6.595 -9.075 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.804 -4.380 -5.649 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.644 -5.403 -6.959 1.00 0.00 H new ATOM 914 N ASN A 61 -9.119 -8.145 -10.514 1.00 0.00 N ATOM 915 CA ASN A 61 -10.037 -9.073 -11.234 1.00 0.00 C ATOM 916 C ASN A 61 -9.589 -10.524 -11.028 1.00 0.00 C ATOM 917 O ASN A 61 -10.397 -11.418 -10.878 1.00 0.00 O ATOM 918 CB ASN A 61 -9.924 -8.679 -12.707 1.00 0.00 C ATOM 919 CG ASN A 61 -10.619 -7.334 -12.932 1.00 0.00 C ATOM 920 OD1 ASN A 61 -11.758 -7.155 -12.549 1.00 0.00 O ATOM 921 ND2 ASN A 61 -9.977 -6.375 -13.541 1.00 0.00 N ATOM 0 H ASN A 61 -8.598 -7.501 -11.110 1.00 0.00 H new ATOM 0 HA ASN A 61 -11.063 -9.003 -10.873 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.875 -8.611 -12.997 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -10.379 -9.445 -13.335 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -10.431 -5.475 -13.696 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -9.021 -6.525 -13.862 1.00 0.00 H new ATOM 928 N ASP A 62 -8.305 -10.763 -11.019 1.00 0.00 N ATOM 929 CA ASP A 62 -7.806 -12.155 -10.821 1.00 0.00 C ATOM 930 C ASP A 62 -8.440 -12.765 -9.569 1.00 0.00 C ATOM 931 O ASP A 62 -8.814 -13.921 -9.549 1.00 0.00 O ATOM 932 CB ASP A 62 -6.294 -12.011 -10.642 1.00 0.00 C ATOM 933 CG ASP A 62 -5.611 -13.340 -10.967 1.00 0.00 C ATOM 934 OD1 ASP A 62 -6.183 -14.371 -10.651 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.526 -13.305 -11.525 1.00 0.00 O ATOM 0 H ASP A 62 -7.580 -10.055 -11.140 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.056 -12.809 -11.656 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.913 -11.226 -11.295 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -6.065 -11.714 -9.619 1.00 0.00 H new ATOM 940 N LEU A 63 -8.562 -11.995 -8.524 1.00 0.00 N ATOM 941 CA LEU A 63 -9.171 -12.527 -7.273 1.00 0.00 C ATOM 942 C LEU A 63 -10.688 -12.665 -7.438 1.00 0.00 C ATOM 943 O LEU A 63 -11.296 -13.586 -6.927 1.00 0.00 O ATOM 944 CB LEU A 63 -8.836 -11.488 -6.202 1.00 0.00 C ATOM 945 CG LEU A 63 -7.326 -11.243 -6.185 1.00 0.00 C ATOM 946 CD1 LEU A 63 -7.043 -9.769 -6.478 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.762 -11.602 -4.808 1.00 0.00 C ATOM 0 H LEU A 63 -8.266 -11.020 -8.482 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.793 -13.516 -7.015 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -9.364 -10.557 -6.406 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -9.170 -11.837 -5.225 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.853 -11.864 -6.946 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.967 -9.596 -6.466 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.441 -9.510 -7.459 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.519 -9.149 -5.718 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.686 -11.427 -4.798 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.237 -10.983 -4.047 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.960 -12.653 -4.596 1.00 0.00 H new ATOM 959 N GLN A 64 -11.305 -11.759 -8.149 1.00 0.00 N ATOM 960 CA GLN A 64 -12.782 -11.845 -8.343 1.00 0.00 C ATOM 961 C GLN A 64 -13.148 -13.147 -9.057 1.00 0.00 C ATOM 962 O GLN A 64 -14.289 -13.564 -9.064 1.00 0.00 O ATOM 963 CB GLN A 64 -13.147 -10.639 -9.212 1.00 0.00 C ATOM 964 CG GLN A 64 -14.612 -10.264 -8.972 1.00 0.00 C ATOM 965 CD GLN A 64 -15.132 -9.433 -10.146 1.00 0.00 C ATOM 966 OE1 GLN A 64 -15.707 -8.380 -9.952 1.00 0.00 O ATOM 967 NE2 GLN A 64 -14.955 -9.862 -11.365 1.00 0.00 N ATOM 0 H GLN A 64 -10.852 -10.966 -8.602 1.00 0.00 H new ATOM 0 HA GLN A 64 -13.319 -11.839 -7.394 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.500 -9.795 -8.972 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -12.988 -10.874 -10.264 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -15.214 -11.166 -8.858 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -14.705 -9.699 -8.045 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -14.473 -10.746 -11.530 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.299 -9.314 -12.154 1.00 0.00 H new ATOM 976 N GLY A 65 -12.189 -13.796 -9.658 1.00 0.00 N ATOM 977 CA GLY A 65 -12.487 -15.071 -10.368 1.00 0.00 C ATOM 978 C GLY A 65 -11.922 -15.012 -11.788 1.00 0.00 C ATOM 979 O GLY A 65 -11.085 -14.160 -12.038 1.00 0.00 O ATOM 980 OXT GLY A 65 -12.339 -15.818 -12.603 1.00 0.00 O ATOM 0 H GLY A 65 -11.214 -13.499 -9.688 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -12.051 -15.911 -9.827 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -13.564 -15.238 -10.401 1.00 0.00 H new TER 984 GLY A 65 HETATM 985 ZN ZN A 66 0.019 4.286 -13.012 1.00 0.00 ZN HETATM 986 ZN ZN A 67 -0.958 -7.028 -10.381 1.00 0.00 ZN HETATM 987 C1 ITP A 68 2.001 2.041 1.223 1.00 20.00 C HETATM 988 O1 ITP A 68 2.372 3.295 1.979 1.00 20.00 O HETATM 989 C2 ITP A 68 2.366 0.681 1.790 1.00 20.00 C HETATM 990 O2 ITP A 68 3.795 0.414 1.797 1.00 20.00 O HETATM 991 C3 ITP A 68 1.607 -0.310 0.954 1.00 20.00 C HETATM 992 O3 ITP A 68 1.721 -1.588 1.528 1.00 20.00 O HETATM 993 C4 ITP A 68 2.078 -0.283 -0.575 1.00 20.00 C HETATM 994 O4 ITP A 68 1.204 -1.132 -1.301 1.00 20.00 O HETATM 995 C5 ITP A 68 1.917 1.080 -1.176 1.00 20.00 C HETATM 996 O5 ITP A 68 2.704 1.099 -2.419 1.00 20.00 O HETATM 997 C6 ITP A 68 2.465 2.204 -0.260 1.00 20.00 C HETATM 998 O6 ITP A 68 1.908 3.383 -0.718 1.00 20.00 O HETATM 999 P1 ITP A 68 2.607 4.810 1.344 1.00 20.00 P HETATM 1000 OP1 ITP A 68 3.606 4.740 0.275 1.00 20.00 O HETATM 1001 OP2 ITP A 68 3.074 5.711 2.432 1.00 20.00 O HETATM 1002 OP3 ITP A 68 1.163 5.001 0.978 1.00 20.00 O HETATM 1003 P3 ITP A 68 1.223 -1.909 2.953 1.00 20.00 P HETATM 1004 O10 ITP A 68 -0.083 -1.407 2.850 1.00 20.00 O HETATM 1005 O11 ITP A 68 1.479 -3.338 2.976 1.00 20.00 O HETATM 1006 O12 ITP A 68 2.104 -1.188 3.819 1.00 20.00 O HETATM 0 HO6 ITP A 68 1.341 3.197 -1.495 1.00 20.00 H new HETATM 0 HO5 ITP A 68 3.650 1.243 -2.205 1.00 20.00 H new HETATM 0 HO4 ITP A 68 0.285 -0.803 -1.218 1.00 20.00 H new HETATM 0 HO2 ITP A 68 3.960 -0.475 2.175 1.00 20.00 H new HETATM 0 H6 ITP A 68 3.554 2.180 -0.288 1.00 20.00 H new HETATM 0 H5 ITP A 68 0.854 1.263 -1.333 1.00 20.00 H new HETATM 0 H4 ITP A 68 3.124 -0.585 -0.619 1.00 20.00 H new HETATM 0 H3 ITP A 68 0.553 -0.032 0.943 1.00 20.00 H new HETATM 0 H2 ITP A 68 2.096 0.621 2.844 1.00 20.00 H new HETATM 0 H1 ITP A 68 0.917 1.988 1.327 1.00 20.00 H new