USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 486 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 59 ASN : amide:sc= -0.0707 K(o=-0.15,f=-1.8) USER MOD Set 1.2: A 61 ASN : amide:sc= -0.0744 X(o=-0.15,f=-0.1) USER MOD Set 2.1: A 30 HIS : no HE2:sc= -3.44! C(o=-7.5!,f=-13!) USER MOD Set 2.2: A 33 ASN : amide:sc= -4.02! C(o=-7.5!,f=-13!) USER MOD Set 3.1: A 12 MET CE :methyl -145:sc= -0.117 (180deg=-0.614) USER MOD Set 3.2: A 13 ASN : amide:sc= -0.0828 K(o=-0.2,f=-2.9) USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.0925 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0175 USER MOD Single : A 5 SER OG : rot 25:sc= 0.138 USER MOD Single : A 6 SER OG : rot -5:sc= 1.02 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 110:sc= -0.453 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -121:sc= -2.12! (180deg=-5.33!) USER MOD Single : A 29 GLN :FLIP amide:sc= 0.611 F(o=0,f=0.61) USER MOD Single : A 32 LYS NZ :NH3+ -149:sc= -0.639 (180deg=-1.79!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 156:sc= 0.601 (180deg=0.311) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -38:sc= 0.749 USER MOD Single : A 57 LYS NZ :NH3+ -158:sc= -0.0298 (180deg=-0.26) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.542 16.496 -1.349 1.00 0.00 N ATOM 2 CA GLY A 1 -5.124 16.422 -1.048 1.00 0.00 C ATOM 3 C GLY A 1 -4.853 15.855 0.331 1.00 0.00 C ATOM 4 O GLY A 1 -5.781 15.601 1.099 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.764 15.853 -2.136 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.090 16.218 -0.510 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.790 17.470 -1.617 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.629 15.803 -1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.688 17.418 -1.120 1.00 0.00 H new ATOM 8 N SER A 2 -3.578 15.654 0.647 1.00 0.00 N ATOM 9 CA SER A 2 -3.187 15.108 1.942 1.00 0.00 C ATOM 10 C SER A 2 -2.170 16.014 2.628 1.00 0.00 C ATOM 11 O SER A 2 -1.216 16.479 2.005 1.00 0.00 O ATOM 12 CB SER A 2 -2.604 13.704 1.772 1.00 0.00 C ATOM 13 OG SER A 2 -3.560 12.819 1.213 1.00 0.00 O ATOM 0 H SER A 2 -2.797 15.861 0.024 1.00 0.00 H new ATOM 0 HA SER A 2 -4.077 15.050 2.569 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.725 13.747 1.130 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.274 13.324 2.739 1.00 0.00 H new ATOM 0 HG SER A 2 -3.162 11.929 1.113 1.00 0.00 H new ATOM 19 N SER A 3 -2.381 16.260 3.918 1.00 0.00 N ATOM 20 CA SER A 3 -1.485 17.112 4.690 1.00 0.00 C ATOM 21 C SER A 3 -1.333 16.591 6.115 1.00 0.00 C ATOM 22 O SER A 3 -2.179 15.848 6.610 1.00 0.00 O ATOM 23 CB SER A 3 -2.010 18.549 4.714 1.00 0.00 C ATOM 24 OG SER A 3 -1.122 19.405 5.413 1.00 0.00 O ATOM 0 H SER A 3 -3.165 15.881 4.450 1.00 0.00 H new ATOM 0 HA SER A 3 -0.506 17.097 4.210 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.139 18.909 3.693 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.991 18.573 5.187 1.00 0.00 H new ATOM 0 HG SER A 3 -1.479 20.318 5.413 1.00 0.00 H new ATOM 30 N GLY A 4 -0.246 16.987 6.771 1.00 0.00 N ATOM 31 CA GLY A 4 -0.002 16.551 8.134 1.00 0.00 C ATOM 32 C GLY A 4 1.466 16.285 8.402 1.00 0.00 C ATOM 33 O GLY A 4 2.265 17.215 8.501 1.00 0.00 O ATOM 0 H GLY A 4 0.470 17.602 6.383 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.363 17.312 8.826 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.574 15.644 8.330 1.00 0.00 H new ATOM 37 N SER A 5 1.822 15.010 8.523 1.00 0.00 N ATOM 38 CA SER A 5 3.203 14.624 8.788 1.00 0.00 C ATOM 39 C SER A 5 4.150 15.269 7.780 1.00 0.00 C ATOM 40 O SER A 5 3.968 15.141 6.570 1.00 0.00 O ATOM 41 CB SER A 5 3.348 13.102 8.738 1.00 0.00 C ATOM 42 OG SER A 5 3.037 12.602 7.449 1.00 0.00 O ATOM 0 H SER A 5 1.173 14.227 8.442 1.00 0.00 H new ATOM 0 HA SER A 5 3.467 14.975 9.786 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.367 12.822 9.004 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.689 12.646 9.477 1.00 0.00 H new ATOM 0 HG SER A 5 3.186 13.304 6.781 1.00 0.00 H new ATOM 48 N SER A 6 5.163 15.964 8.290 1.00 0.00 N ATOM 49 CA SER A 6 6.137 16.632 7.437 1.00 0.00 C ATOM 50 C SER A 6 7.432 16.902 8.198 1.00 0.00 C ATOM 51 O SER A 6 7.451 16.914 9.428 1.00 0.00 O ATOM 52 CB SER A 6 5.563 17.947 6.904 1.00 0.00 C ATOM 53 OG SER A 6 4.505 17.708 5.991 1.00 0.00 O ATOM 0 H SER A 6 5.329 16.078 9.290 1.00 0.00 H new ATOM 0 HA SER A 6 6.359 15.973 6.598 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.201 18.553 7.735 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.350 18.518 6.412 1.00 0.00 H new ATOM 0 HG SER A 6 4.418 16.744 5.836 1.00 0.00 H new ATOM 59 N GLY A 7 8.513 17.117 7.455 1.00 0.00 N ATOM 60 CA GLY A 7 9.798 17.383 8.076 1.00 0.00 C ATOM 61 C GLY A 7 10.063 16.486 9.269 1.00 0.00 C ATOM 62 O GLY A 7 10.593 16.934 10.285 1.00 0.00 O ATOM 0 H GLY A 7 8.522 17.112 6.435 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.589 17.245 7.339 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.836 18.425 8.394 1.00 0.00 H new ATOM 66 N ASP A 8 9.692 15.217 9.146 1.00 0.00 N ATOM 67 CA ASP A 8 9.891 14.254 10.222 1.00 0.00 C ATOM 68 C ASP A 8 10.540 12.977 9.697 1.00 0.00 C ATOM 69 O ASP A 8 10.641 12.774 8.487 1.00 0.00 O ATOM 70 CB ASP A 8 8.557 13.924 10.894 1.00 0.00 C ATOM 71 CG ASP A 8 7.687 13.023 10.041 1.00 0.00 C ATOM 72 OD1 ASP A 8 7.662 13.216 8.808 1.00 0.00 O ATOM 73 OD2 ASP A 8 7.031 12.123 10.608 1.00 0.00 O ATOM 0 H ASP A 8 9.251 14.831 8.311 1.00 0.00 H new ATOM 0 HA ASP A 8 10.558 14.703 10.958 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.746 13.440 11.852 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.021 14.849 11.104 1.00 0.00 H new ATOM 78 N ARG A 9 10.977 12.121 10.614 1.00 0.00 N ATOM 79 CA ARG A 9 11.618 10.865 10.243 1.00 0.00 C ATOM 80 C ARG A 9 10.611 9.717 10.251 1.00 0.00 C ATOM 81 O ARG A 9 10.885 8.644 10.785 1.00 0.00 O ATOM 82 CB ARG A 9 12.770 10.553 11.199 1.00 0.00 C ATOM 83 CG ARG A 9 12.316 10.215 12.610 1.00 0.00 C ATOM 84 CD ARG A 9 13.412 10.487 13.628 1.00 0.00 C ATOM 85 NE ARG A 9 12.876 10.665 14.975 1.00 0.00 N ATOM 86 CZ ARG A 9 13.583 10.460 16.080 1.00 0.00 C ATOM 87 NH1 ARG A 9 14.849 10.073 16.000 1.00 0.00 N ATOM 88 NH2 ARG A 9 13.025 10.644 17.270 1.00 0.00 N ATOM 0 H ARG A 9 10.899 12.274 11.619 1.00 0.00 H new ATOM 0 HA ARG A 9 12.013 10.973 9.233 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.345 9.717 10.801 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.441 11.411 11.238 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.432 10.802 12.860 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.025 9.166 12.658 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.121 9.660 13.627 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.964 11.381 13.336 1.00 0.00 H new ATOM 0 HE ARG A 9 11.905 10.963 15.072 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.282 9.932 15.088 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.389 9.916 16.851 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.052 10.943 17.336 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.569 10.486 18.118 1.00 0.00 H new ATOM 102 N GLN A 10 9.447 9.955 9.655 1.00 0.00 N ATOM 103 CA GLN A 10 8.400 8.941 9.595 1.00 0.00 C ATOM 104 C GLN A 10 7.787 8.875 8.201 1.00 0.00 C ATOM 105 O GLN A 10 7.901 9.814 7.415 1.00 0.00 O ATOM 106 CB GLN A 10 7.313 9.241 10.629 1.00 0.00 C ATOM 107 CG GLN A 10 6.541 8.007 11.074 1.00 0.00 C ATOM 108 CD GLN A 10 5.406 8.340 12.023 1.00 0.00 C ATOM 109 OE1 GLN A 10 5.511 8.132 13.232 1.00 0.00 O ATOM 110 NE2 GLN A 10 4.313 8.863 11.479 1.00 0.00 N ATOM 0 H GLN A 10 9.205 10.839 9.208 1.00 0.00 H new ATOM 0 HA GLN A 10 8.850 7.974 9.820 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.771 9.707 11.501 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.614 9.965 10.210 1.00 0.00 H new ATOM 0 HG2 GLN A 10 6.139 7.499 10.197 1.00 0.00 H new ATOM 0 HG3 GLN A 10 7.224 7.311 11.561 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.269 9.018 10.472 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.518 9.109 12.068 1.00 0.00 H new ATOM 119 N PHE A 11 7.135 7.755 7.899 1.00 0.00 N ATOM 120 CA PHE A 11 6.505 7.564 6.598 1.00 0.00 C ATOM 121 C PHE A 11 5.077 7.052 6.756 1.00 0.00 C ATOM 122 O PHE A 11 4.850 5.977 7.311 1.00 0.00 O ATOM 123 CB PHE A 11 7.321 6.585 5.752 1.00 0.00 C ATOM 124 CG PHE A 11 7.003 6.651 4.285 1.00 0.00 C ATOM 125 CD1 PHE A 11 5.991 5.875 3.746 1.00 0.00 C ATOM 126 CD2 PHE A 11 7.716 7.493 3.446 1.00 0.00 C ATOM 127 CE1 PHE A 11 5.695 5.934 2.397 1.00 0.00 C ATOM 128 CE2 PHE A 11 7.425 7.556 2.096 1.00 0.00 C ATOM 129 CZ PHE A 11 6.414 6.774 1.571 1.00 0.00 C ATOM 0 H PHE A 11 7.030 6.967 8.538 1.00 0.00 H new ATOM 0 HA PHE A 11 6.472 8.529 6.092 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.382 6.790 5.895 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.141 5.571 6.109 1.00 0.00 H new ATOM 0 HD1 PHE A 11 5.426 5.215 4.388 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.507 8.106 3.851 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.902 5.324 1.990 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.987 8.216 1.452 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.187 6.820 0.516 1.00 0.00 H new ATOM 139 N MET A 12 4.117 7.828 6.264 1.00 0.00 N ATOM 140 CA MET A 12 2.711 7.451 6.349 1.00 0.00 C ATOM 141 C MET A 12 2.458 6.128 5.635 1.00 0.00 C ATOM 142 O MET A 12 3.218 5.734 4.752 1.00 0.00 O ATOM 143 CB MET A 12 1.830 8.547 5.746 1.00 0.00 C ATOM 144 CG MET A 12 0.364 8.429 6.128 1.00 0.00 C ATOM 145 SD MET A 12 0.065 8.816 7.863 1.00 0.00 S ATOM 146 CE MET A 12 -0.755 7.321 8.409 1.00 0.00 C ATOM 0 H MET A 12 4.287 8.722 5.802 1.00 0.00 H new ATOM 0 HA MET A 12 2.457 7.329 7.402 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.203 9.519 6.067 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.917 8.515 4.660 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.225 9.100 5.503 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.019 7.416 5.921 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.511 7.572 9.153 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.231 6.835 7.557 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.023 6.644 8.850 1.00 0.00 H new ATOM 156 N ASN A 13 1.385 5.448 6.023 1.00 0.00 N ATOM 157 CA ASN A 13 1.032 4.168 5.419 1.00 0.00 C ATOM 158 C ASN A 13 -0.013 4.352 4.323 1.00 0.00 C ATOM 159 O ASN A 13 -1.036 5.005 4.530 1.00 0.00 O ATOM 160 CB ASN A 13 0.505 3.205 6.485 1.00 0.00 C ATOM 161 CG ASN A 13 1.218 3.366 7.814 1.00 0.00 C ATOM 162 OD1 ASN A 13 1.022 4.356 8.520 1.00 0.00 O ATOM 163 ND2 ASN A 13 2.051 2.392 8.160 1.00 0.00 N ATOM 0 H ASN A 13 0.745 5.761 6.753 1.00 0.00 H new ATOM 0 HA ASN A 13 1.932 3.747 4.971 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.563 3.373 6.626 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.623 2.180 6.135 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.560 2.446 9.042 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.182 1.590 7.543 1.00 0.00 H new ATOM 170 N VAL A 14 0.253 3.773 3.156 1.00 0.00 N ATOM 171 CA VAL A 14 -0.665 3.872 2.027 1.00 0.00 C ATOM 172 C VAL A 14 -0.428 2.747 1.026 1.00 0.00 C ATOM 173 O VAL A 14 0.709 2.477 0.640 1.00 0.00 O ATOM 174 CB VAL A 14 -0.523 5.226 1.306 1.00 0.00 C ATOM 175 CG1 VAL A 14 0.933 5.497 0.962 1.00 0.00 C ATOM 176 CG2 VAL A 14 -1.390 5.255 0.056 1.00 0.00 C ATOM 0 H VAL A 14 1.096 3.231 2.968 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.674 3.788 2.430 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.865 6.014 1.977 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.014 6.458 0.453 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.525 5.520 1.877 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.305 4.708 0.309 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.278 6.218 -0.442 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.080 4.459 -0.621 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.434 5.109 0.334 1.00 0.00 H new ATOM 186 N TRP A 15 -1.508 2.095 0.610 1.00 0.00 N ATOM 187 CA TRP A 15 -1.417 1.000 -0.348 1.00 0.00 C ATOM 188 C TRP A 15 -1.543 1.514 -1.778 1.00 0.00 C ATOM 189 O TRP A 15 -2.632 1.877 -2.224 1.00 0.00 O ATOM 190 CB TRP A 15 -2.504 -0.039 -0.069 1.00 0.00 C ATOM 191 CG TRP A 15 -2.132 -1.013 1.008 1.00 0.00 C ATOM 192 CD1 TRP A 15 -1.965 -0.741 2.336 1.00 0.00 C ATOM 193 CD2 TRP A 15 -1.880 -2.413 0.849 1.00 0.00 C ATOM 194 NE1 TRP A 15 -1.624 -1.888 3.012 1.00 0.00 N ATOM 195 CE2 TRP A 15 -1.566 -2.928 2.122 1.00 0.00 C ATOM 196 CE3 TRP A 15 -1.891 -3.283 -0.245 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -1.265 -4.273 2.327 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.592 -4.616 -0.040 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.284 -5.100 1.238 1.00 0.00 C ATOM 0 H TRP A 15 -2.456 2.306 0.921 1.00 0.00 H new ATOM 0 HA TRP A 15 -0.439 0.533 -0.236 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.422 0.474 0.216 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.717 -0.587 -0.987 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.084 0.232 2.788 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.443 -1.954 4.014 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.129 -2.919 -1.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.025 -4.649 3.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -1.596 -5.296 -0.879 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.057 -6.148 1.366 1.00 0.00 H new ATOM 210 N THR A 16 -0.423 1.543 -2.493 1.00 0.00 N ATOM 211 CA THR A 16 -0.409 2.015 -3.872 1.00 0.00 C ATOM 212 C THR A 16 -1.302 1.152 -4.757 1.00 0.00 C ATOM 213 O THR A 16 -1.448 -0.048 -4.526 1.00 0.00 O ATOM 214 CB THR A 16 1.019 2.016 -4.450 1.00 0.00 C ATOM 215 OG1 THR A 16 1.611 0.721 -4.297 1.00 0.00 O ATOM 216 CG2 THR A 16 1.882 3.060 -3.757 1.00 0.00 C ATOM 0 H THR A 16 0.486 1.245 -2.140 1.00 0.00 H new ATOM 0 HA THR A 16 -0.790 3.036 -3.861 1.00 0.00 H new ATOM 0 HB THR A 16 0.958 2.263 -5.510 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.696 0.294 -5.175 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.886 3.042 -4.182 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.444 4.048 -3.901 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.935 2.839 -2.691 1.00 0.00 H new ATOM 224 N ASP A 17 -1.897 1.772 -5.770 1.00 0.00 N ATOM 225 CA ASP A 17 -2.775 1.060 -6.691 1.00 0.00 C ATOM 226 C ASP A 17 -2.043 -0.105 -7.350 1.00 0.00 C ATOM 227 O ASP A 17 -2.657 -1.100 -7.736 1.00 0.00 O ATOM 228 CB ASP A 17 -3.309 2.014 -7.761 1.00 0.00 C ATOM 229 CG ASP A 17 -4.629 1.549 -8.345 1.00 0.00 C ATOM 230 OD1 ASP A 17 -4.784 0.330 -8.564 1.00 0.00 O ATOM 231 OD2 ASP A 17 -5.506 2.405 -8.583 1.00 0.00 O ATOM 0 H ASP A 17 -1.787 2.765 -5.974 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.613 0.662 -6.119 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.436 3.006 -7.328 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.574 2.107 -8.560 1.00 0.00 H new ATOM 236 N HIS A 18 -0.726 0.026 -7.477 1.00 0.00 N ATOM 237 CA HIS A 18 0.091 -1.015 -8.090 1.00 0.00 C ATOM 238 C HIS A 18 0.332 -2.162 -7.112 1.00 0.00 C ATOM 239 O HIS A 18 0.880 -3.199 -7.483 1.00 0.00 O ATOM 240 CB HIS A 18 1.427 -0.436 -8.555 1.00 0.00 C ATOM 241 CG HIS A 18 1.288 0.814 -9.366 1.00 0.00 C ATOM 242 ND1 HIS A 18 1.810 2.029 -8.973 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.682 1.036 -10.556 1.00 0.00 C ATOM 244 CE1 HIS A 18 1.530 2.943 -9.885 1.00 0.00 C ATOM 245 NE2 HIS A 18 0.847 2.365 -10.857 1.00 0.00 N ATOM 0 H HIS A 18 -0.202 0.843 -7.163 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.448 -1.405 -8.954 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.046 -0.226 -7.683 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.953 -1.186 -9.146 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.165 0.303 -11.157 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.811 3.985 -9.843 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.499 2.831 -11.695 1.00 0.00 H new ATOM 253 N GLU A 19 -0.079 -1.965 -5.863 1.00 0.00 N ATOM 254 CA GLU A 19 0.095 -2.983 -4.834 1.00 0.00 C ATOM 255 C GLU A 19 -1.230 -3.671 -4.520 1.00 0.00 C ATOM 256 O GLU A 19 -1.332 -4.898 -4.565 1.00 0.00 O ATOM 257 CB GLU A 19 0.671 -2.359 -3.561 1.00 0.00 C ATOM 258 CG GLU A 19 2.188 -2.266 -3.561 1.00 0.00 C ATOM 259 CD GLU A 19 2.759 -2.047 -2.174 1.00 0.00 C ATOM 260 OE1 GLU A 19 2.792 -0.882 -1.724 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.174 -3.038 -1.539 1.00 0.00 O ATOM 0 H GLU A 19 -0.534 -1.111 -5.540 1.00 0.00 H new ATOM 0 HA GLU A 19 0.792 -3.730 -5.213 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.254 -1.360 -3.436 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.352 -2.948 -2.701 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.604 -3.182 -3.981 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.498 -1.448 -4.211 1.00 0.00 H new ATOM 268 N LYS A 20 -2.244 -2.874 -4.202 1.00 0.00 N ATOM 269 CA LYS A 20 -3.564 -3.404 -3.882 1.00 0.00 C ATOM 270 C LYS A 20 -4.067 -4.320 -4.993 1.00 0.00 C ATOM 271 O LYS A 20 -5.004 -5.093 -4.796 1.00 0.00 O ATOM 272 CB LYS A 20 -4.556 -2.260 -3.660 1.00 0.00 C ATOM 273 CG LYS A 20 -4.387 -1.111 -4.639 1.00 0.00 C ATOM 274 CD LYS A 20 -5.664 -0.296 -4.768 1.00 0.00 C ATOM 275 CE LYS A 20 -5.771 0.747 -3.668 1.00 0.00 C ATOM 276 NZ LYS A 20 -6.889 1.701 -3.915 1.00 0.00 N ATOM 0 H LYS A 20 -2.177 -1.857 -4.159 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.481 -3.987 -2.965 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.571 -2.649 -3.741 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.440 -1.881 -2.644 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.574 -0.465 -4.307 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.104 -1.503 -5.616 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.687 0.195 -5.741 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.527 -0.960 -4.726 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.923 0.250 -2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.833 1.297 -3.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.929 2.397 -3.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.732 2.194 -4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.788 1.179 -3.958 1.00 0.00 H new ATOM 290 N GLU A 21 -3.438 -4.227 -6.161 1.00 0.00 N ATOM 291 CA GLU A 21 -3.823 -5.049 -7.302 1.00 0.00 C ATOM 292 C GLU A 21 -3.363 -6.491 -7.115 1.00 0.00 C ATOM 293 O GLU A 21 -4.087 -7.432 -7.442 1.00 0.00 O ATOM 294 CB GLU A 21 -3.231 -4.476 -8.593 1.00 0.00 C ATOM 295 CG GLU A 21 -1.724 -4.638 -8.695 1.00 0.00 C ATOM 296 CD GLU A 21 -1.178 -4.178 -10.033 1.00 0.00 C ATOM 297 OE1 GLU A 21 -1.360 -2.990 -10.371 1.00 0.00 O ATOM 298 OE2 GLU A 21 -0.567 -5.006 -10.740 1.00 0.00 O ATOM 0 H GLU A 21 -2.661 -3.592 -6.341 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.911 -5.040 -7.373 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.699 -4.966 -9.447 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.479 -3.417 -8.658 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.246 -4.070 -7.897 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.463 -5.685 -8.541 1.00 0.00 H new ATOM 305 N ILE A 22 -2.155 -6.656 -6.587 1.00 0.00 N ATOM 306 CA ILE A 22 -1.598 -7.984 -6.356 1.00 0.00 C ATOM 307 C ILE A 22 -2.324 -8.694 -5.218 1.00 0.00 C ATOM 308 O ILE A 22 -2.696 -9.861 -5.338 1.00 0.00 O ATOM 309 CB ILE A 22 -0.095 -7.914 -6.026 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.678 -7.305 -7.198 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.439 -9.300 -5.695 1.00 0.00 C ATOM 312 CD1 ILE A 22 0.816 -5.801 -7.113 1.00 0.00 C ATOM 0 H ILE A 22 -1.543 -5.888 -6.311 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.734 -8.548 -7.279 1.00 0.00 H new ATOM 0 HB ILE A 22 0.042 -7.275 -5.153 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.672 -7.751 -7.239 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.174 -7.564 -8.129 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.502 -9.235 -5.464 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.096 -9.700 -4.833 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.293 -9.960 -6.550 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.374 -5.438 -7.976 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.174 -5.345 -7.103 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.347 -5.535 -6.199 1.00 0.00 H new ATOM 324 N PHE A 23 -2.524 -7.980 -4.115 1.00 0.00 N ATOM 325 CA PHE A 23 -3.207 -8.542 -2.955 1.00 0.00 C ATOM 326 C PHE A 23 -4.550 -9.146 -3.355 1.00 0.00 C ATOM 327 O PHE A 23 -4.930 -10.215 -2.874 1.00 0.00 O ATOM 328 CB PHE A 23 -3.418 -7.464 -1.890 1.00 0.00 C ATOM 329 CG PHE A 23 -4.095 -7.970 -0.649 1.00 0.00 C ATOM 330 CD1 PHE A 23 -5.475 -8.087 -0.596 1.00 0.00 C ATOM 331 CD2 PHE A 23 -3.352 -8.332 0.463 1.00 0.00 C ATOM 332 CE1 PHE A 23 -6.100 -8.553 0.545 1.00 0.00 C ATOM 333 CE2 PHE A 23 -3.972 -8.799 1.607 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.348 -8.910 1.647 1.00 0.00 C ATOM 0 H PHE A 23 -2.223 -7.012 -4.000 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.580 -9.333 -2.543 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.452 -7.039 -1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.014 -6.656 -2.315 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.068 -7.811 -1.455 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.276 -8.248 0.436 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.176 -8.638 0.575 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.382 -9.076 2.468 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.835 -9.275 2.539 1.00 0.00 H new ATOM 344 N LYS A 24 -5.264 -8.457 -4.237 1.00 0.00 N ATOM 345 CA LYS A 24 -6.564 -8.924 -4.704 1.00 0.00 C ATOM 346 C LYS A 24 -6.462 -10.337 -5.272 1.00 0.00 C ATOM 347 O LYS A 24 -6.960 -11.292 -4.678 1.00 0.00 O ATOM 348 CB LYS A 24 -7.120 -7.974 -5.766 1.00 0.00 C ATOM 349 CG LYS A 24 -8.634 -8.010 -5.883 1.00 0.00 C ATOM 350 CD LYS A 24 -9.103 -7.457 -7.218 1.00 0.00 C ATOM 351 CE LYS A 24 -9.150 -8.542 -8.284 1.00 0.00 C ATOM 352 NZ LYS A 24 -9.185 -7.967 -9.658 1.00 0.00 N ATOM 0 H LYS A 24 -4.964 -7.571 -4.644 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.243 -8.942 -3.852 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.806 -6.957 -5.531 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.683 -8.227 -6.732 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.984 -9.036 -5.770 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.076 -7.431 -5.073 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.093 -7.015 -7.103 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.433 -6.659 -7.538 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.279 -9.189 -8.183 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.030 -9.166 -8.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.217 -8.737 -10.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.030 -7.370 -9.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.333 -7.392 -9.815 1.00 0.00 H new ATOM 366 N ASP A 25 -5.813 -10.459 -6.424 1.00 0.00 N ATOM 367 CA ASP A 25 -5.644 -11.755 -7.072 1.00 0.00 C ATOM 368 C ASP A 25 -5.038 -12.771 -6.107 1.00 0.00 C ATOM 369 O ASP A 25 -5.481 -13.917 -6.036 1.00 0.00 O ATOM 370 CB ASP A 25 -4.757 -11.618 -8.310 1.00 0.00 C ATOM 371 CG ASP A 25 -4.953 -12.757 -9.292 1.00 0.00 C ATOM 372 OD1 ASP A 25 -5.973 -12.750 -10.012 1.00 0.00 O ATOM 373 OD2 ASP A 25 -4.088 -13.658 -9.338 1.00 0.00 O ATOM 0 H ASP A 25 -5.395 -9.677 -6.929 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.628 -12.112 -7.377 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.975 -10.672 -8.807 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.712 -11.583 -8.002 1.00 0.00 H new ATOM 378 N LYS A 26 -4.022 -12.340 -5.366 1.00 0.00 N ATOM 379 CA LYS A 26 -3.355 -13.210 -4.404 1.00 0.00 C ATOM 380 C LYS A 26 -4.368 -13.877 -3.479 1.00 0.00 C ATOM 381 O LYS A 26 -4.405 -15.102 -3.363 1.00 0.00 O ATOM 382 CB LYS A 26 -2.344 -12.411 -3.579 1.00 0.00 C ATOM 383 CG LYS A 26 -1.075 -12.068 -4.339 1.00 0.00 C ATOM 384 CD LYS A 26 -0.019 -13.149 -4.181 1.00 0.00 C ATOM 385 CE LYS A 26 -0.411 -14.422 -4.916 1.00 0.00 C ATOM 386 NZ LYS A 26 -1.191 -15.346 -4.047 1.00 0.00 N ATOM 0 H LYS A 26 -3.643 -11.394 -5.413 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.829 -13.987 -4.959 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.814 -11.488 -3.238 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.081 -12.983 -2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.307 -11.937 -5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.680 -11.118 -3.979 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.935 -12.786 -4.563 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.124 -13.368 -3.123 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.001 -14.166 -5.796 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.487 -14.928 -5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.693 -16.256 -3.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.292 -14.929 -3.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.133 -15.499 -4.460 1.00 0.00 H new ATOM 400 N PHE A 27 -5.190 -13.064 -2.824 1.00 0.00 N ATOM 401 CA PHE A 27 -6.204 -13.576 -1.910 1.00 0.00 C ATOM 402 C PHE A 27 -6.914 -14.786 -2.508 1.00 0.00 C ATOM 403 O PHE A 27 -7.083 -15.811 -1.845 1.00 0.00 O ATOM 404 CB PHE A 27 -7.223 -12.483 -1.582 1.00 0.00 C ATOM 405 CG PHE A 27 -8.290 -12.927 -0.621 1.00 0.00 C ATOM 406 CD1 PHE A 27 -8.036 -12.981 0.740 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.545 -13.290 -1.080 1.00 0.00 C ATOM 408 CE1 PHE A 27 -9.015 -13.389 1.626 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.528 -13.698 -0.198 1.00 0.00 C ATOM 410 CZ PHE A 27 -10.263 -13.748 1.156 1.00 0.00 C ATOM 0 H PHE A 27 -5.174 -12.048 -2.909 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.706 -13.887 -0.991 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.700 -11.624 -1.161 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.694 -12.147 -2.506 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.062 -12.701 1.113 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.758 -13.254 -2.138 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.804 -13.427 2.685 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.503 -13.978 -0.568 1.00 0.00 H new ATOM 0 HZ PHE A 27 -11.030 -14.067 1.846 1.00 0.00 H new ATOM 420 N ILE A 28 -7.328 -14.661 -3.764 1.00 0.00 N ATOM 421 CA ILE A 28 -8.019 -15.745 -4.452 1.00 0.00 C ATOM 422 C ILE A 28 -7.223 -17.042 -4.374 1.00 0.00 C ATOM 423 O ILE A 28 -7.663 -18.015 -3.762 1.00 0.00 O ATOM 424 CB ILE A 28 -8.274 -15.399 -5.932 1.00 0.00 C ATOM 425 CG1 ILE A 28 -9.124 -14.132 -6.044 1.00 0.00 C ATOM 426 CG2 ILE A 28 -8.954 -16.564 -6.637 1.00 0.00 C ATOM 427 CD1 ILE A 28 -8.975 -13.420 -7.370 1.00 0.00 C ATOM 0 H ILE A 28 -7.197 -13.820 -4.326 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.976 -15.880 -3.948 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.316 -15.214 -6.417 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.172 -14.393 -5.897 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.850 -13.448 -5.241 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -9.128 -16.306 -7.682 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.315 -17.445 -6.583 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.907 -16.777 -6.152 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.606 -12.531 -7.379 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.934 -13.128 -7.511 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.277 -14.087 -8.177 1.00 0.00 H new ATOM 439 N GLN A 29 -6.048 -17.048 -4.996 1.00 0.00 N ATOM 440 CA GLN A 29 -5.190 -18.226 -4.995 1.00 0.00 C ATOM 441 C GLN A 29 -5.267 -18.955 -3.658 1.00 0.00 C ATOM 442 O GLN A 29 -5.282 -20.185 -3.610 1.00 0.00 O ATOM 443 CB GLN A 29 -3.742 -17.828 -5.290 1.00 0.00 C ATOM 444 CG GLN A 29 -3.403 -17.823 -6.772 1.00 0.00 C ATOM 445 CD GLN A 29 -3.763 -16.516 -7.449 1.00 0.00 C ATOM 446 OE1 GLN A 29 -4.941 -16.471 -8.060 1.00 0.00 O flip ATOM 447 NE2 GLN A 29 -2.991 -15.557 -7.424 1.00 0.00 N flip ATOM 0 H GLN A 29 -5.669 -16.250 -5.507 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.541 -18.901 -5.776 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.556 -16.835 -4.880 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.072 -18.517 -4.775 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.337 -18.011 -6.897 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.931 -18.640 -7.264 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.095 -15.636 -6.942 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.247 -14.684 -7.885 1.00 0.00 H new ATOM 456 N HIS A 30 -5.315 -18.188 -2.574 1.00 0.00 N ATOM 457 CA HIS A 30 -5.391 -18.762 -1.234 1.00 0.00 C ATOM 458 C HIS A 30 -5.943 -17.747 -0.239 1.00 0.00 C ATOM 459 O HIS A 30 -5.258 -16.809 0.174 1.00 0.00 O ATOM 460 CB HIS A 30 -4.010 -19.238 -0.782 1.00 0.00 C ATOM 461 CG HIS A 30 -4.058 -20.396 0.166 1.00 0.00 C ATOM 462 ND1 HIS A 30 -4.836 -20.406 1.305 1.00 0.00 N ATOM 463 CD2 HIS A 30 -3.419 -21.590 0.139 1.00 0.00 C ATOM 464 CE1 HIS A 30 -4.672 -21.555 1.938 1.00 0.00 C ATOM 465 NE2 HIS A 30 -3.817 -22.291 1.251 1.00 0.00 N ATOM 0 H HIS A 30 -5.303 -17.168 -2.596 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.068 -19.615 -1.268 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.427 -19.520 -1.659 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.487 -18.409 -0.305 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -5.443 -19.646 1.611 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.725 -21.928 -0.617 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.155 -21.843 2.860 1.00 0.00 H new ATOM 473 N PRO A 31 -7.211 -17.932 0.156 1.00 0.00 N ATOM 474 CA PRO A 31 -7.883 -17.042 1.108 1.00 0.00 C ATOM 475 C PRO A 31 -7.321 -17.173 2.519 1.00 0.00 C ATOM 476 O PRO A 31 -6.579 -18.108 2.820 1.00 0.00 O ATOM 477 CB PRO A 31 -9.339 -17.514 1.067 1.00 0.00 C ATOM 478 CG PRO A 31 -9.264 -18.938 0.635 1.00 0.00 C ATOM 479 CD PRO A 31 -8.086 -19.028 -0.295 1.00 0.00 C ATOM 0 HA PRO A 31 -7.753 -15.992 0.846 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.813 -17.421 2.044 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.928 -16.919 0.369 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.136 -19.599 1.492 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -10.182 -19.242 0.132 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.589 -19.995 -0.221 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.385 -18.901 -1.336 1.00 0.00 H new ATOM 487 N LYS A 32 -7.679 -16.229 3.383 1.00 0.00 N ATOM 488 CA LYS A 32 -7.212 -16.237 4.764 1.00 0.00 C ATOM 489 C LYS A 32 -5.743 -16.642 4.839 1.00 0.00 C ATOM 490 O LYS A 32 -5.355 -17.452 5.680 1.00 0.00 O ATOM 491 CB LYS A 32 -8.060 -17.194 5.604 1.00 0.00 C ATOM 492 CG LYS A 32 -9.519 -16.785 5.707 1.00 0.00 C ATOM 493 CD LYS A 32 -10.222 -17.507 6.843 1.00 0.00 C ATOM 494 CE LYS A 32 -10.083 -16.751 8.156 1.00 0.00 C ATOM 495 NZ LYS A 32 -8.747 -16.962 8.778 1.00 0.00 N ATOM 0 H LYS A 32 -8.292 -15.448 3.150 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.313 -15.227 5.162 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.001 -18.193 5.171 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.637 -17.256 6.607 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.586 -15.708 5.863 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.026 -17.003 4.767 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.278 -17.627 6.601 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.805 -18.508 6.953 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.238 -15.686 7.980 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.861 -17.077 8.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.835 -16.914 9.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.380 -17.896 8.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.092 -16.223 8.452 1.00 0.00 H new ATOM 509 N ASN A 33 -4.931 -16.071 3.956 1.00 0.00 N ATOM 510 CA ASN A 33 -3.504 -16.372 3.923 1.00 0.00 C ATOM 511 C ASN A 33 -2.677 -15.092 3.938 1.00 0.00 C ATOM 512 O ASN A 33 -2.056 -14.729 2.939 1.00 0.00 O ATOM 513 CB ASN A 33 -3.164 -17.198 2.681 1.00 0.00 C ATOM 514 CG ASN A 33 -3.283 -18.689 2.927 1.00 0.00 C ATOM 515 OD1 ASN A 33 -4.278 -19.161 3.477 1.00 0.00 O ATOM 516 ND2 ASN A 33 -2.266 -19.439 2.520 1.00 0.00 N ATOM 0 H ASN A 33 -5.236 -15.397 3.254 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.260 -16.951 4.814 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.829 -16.913 1.866 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.148 -16.966 2.360 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.290 -20.449 2.659 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.461 -19.005 2.068 1.00 0.00 H new ATOM 523 N PHE A 34 -2.672 -14.410 5.079 1.00 0.00 N ATOM 524 CA PHE A 34 -1.922 -13.167 5.225 1.00 0.00 C ATOM 525 C PHE A 34 -0.442 -13.389 4.924 1.00 0.00 C ATOM 526 O PHE A 34 0.248 -12.486 4.451 1.00 0.00 O ATOM 527 CB PHE A 34 -2.089 -12.609 6.639 1.00 0.00 C ATOM 528 CG PHE A 34 -3.465 -12.811 7.205 1.00 0.00 C ATOM 529 CD1 PHE A 34 -4.519 -12.007 6.802 1.00 0.00 C ATOM 530 CD2 PHE A 34 -3.705 -13.806 8.140 1.00 0.00 C ATOM 531 CE1 PHE A 34 -5.787 -12.191 7.321 1.00 0.00 C ATOM 532 CE2 PHE A 34 -4.971 -13.993 8.661 1.00 0.00 C ATOM 533 CZ PHE A 34 -6.013 -13.184 8.252 1.00 0.00 C ATOM 0 H PHE A 34 -3.179 -14.697 5.916 1.00 0.00 H new ATOM 0 HA PHE A 34 -2.317 -12.446 4.510 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.361 -13.084 7.297 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.862 -11.543 6.629 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -4.348 -11.228 6.074 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -2.894 -14.441 8.464 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.600 -11.558 6.998 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.146 -14.772 9.388 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.003 -13.328 8.660 1.00 0.00 H new ATOM 543 N GLY A 35 0.039 -14.595 5.204 1.00 0.00 N ATOM 544 CA GLY A 35 1.434 -14.913 4.958 1.00 0.00 C ATOM 545 C GLY A 35 1.742 -15.068 3.482 1.00 0.00 C ATOM 546 O GLY A 35 2.518 -14.297 2.918 1.00 0.00 O ATOM 0 H GLY A 35 -0.512 -15.358 5.597 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.062 -14.126 5.376 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.690 -15.836 5.478 1.00 0.00 H new ATOM 550 N LEU A 36 1.135 -16.069 2.855 1.00 0.00 N ATOM 551 CA LEU A 36 1.349 -16.325 1.435 1.00 0.00 C ATOM 552 C LEU A 36 1.287 -15.028 0.633 1.00 0.00 C ATOM 553 O LEU A 36 2.206 -14.710 -0.122 1.00 0.00 O ATOM 554 CB LEU A 36 0.306 -17.312 0.911 1.00 0.00 C ATOM 555 CG LEU A 36 0.578 -17.906 -0.472 1.00 0.00 C ATOM 556 CD1 LEU A 36 -0.169 -19.219 -0.646 1.00 0.00 C ATOM 557 CD2 LEU A 36 0.186 -16.920 -1.562 1.00 0.00 C ATOM 0 H LEU A 36 0.490 -16.717 3.308 1.00 0.00 H new ATOM 0 HA LEU A 36 2.342 -16.758 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.219 -18.131 1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.660 -16.808 0.884 1.00 0.00 H new ATOM 0 HG LEU A 36 1.646 -18.105 -0.556 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.037 -19.626 -1.636 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.160 -19.928 0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.240 -19.045 -0.541 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.386 -17.359 -2.539 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.876 -16.689 -1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.766 -16.004 -1.450 1.00 0.00 H new ATOM 569 N ILE A 37 0.199 -14.285 0.803 1.00 0.00 N ATOM 570 CA ILE A 37 0.019 -13.023 0.098 1.00 0.00 C ATOM 571 C ILE A 37 1.222 -12.106 0.296 1.00 0.00 C ATOM 572 O ILE A 37 1.802 -11.611 -0.670 1.00 0.00 O ATOM 573 CB ILE A 37 -1.252 -12.292 0.569 1.00 0.00 C ATOM 574 CG1 ILE A 37 -2.484 -13.172 0.350 1.00 0.00 C ATOM 575 CG2 ILE A 37 -1.403 -10.966 -0.164 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.703 -12.707 1.117 1.00 0.00 C ATOM 0 H ILE A 37 -0.571 -14.536 1.423 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.081 -13.264 -0.960 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.161 -12.087 1.636 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.721 -13.194 -0.714 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.247 -14.194 0.645 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.306 -10.461 0.180 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.536 -10.337 0.039 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.475 -11.149 -1.236 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.538 -13.377 0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.485 -12.712 2.185 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.965 -11.696 0.805 1.00 0.00 H new ATOM 588 N ALA A 38 1.593 -11.889 1.553 1.00 0.00 N ATOM 589 CA ALA A 38 2.729 -11.035 1.877 1.00 0.00 C ATOM 590 C ALA A 38 3.997 -11.523 1.183 1.00 0.00 C ATOM 591 O ALA A 38 4.748 -10.729 0.615 1.00 0.00 O ATOM 592 CB ALA A 38 2.937 -10.983 3.384 1.00 0.00 C ATOM 0 H ALA A 38 1.124 -12.293 2.364 1.00 0.00 H new ATOM 0 HA ALA A 38 2.512 -10.030 1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.789 -10.342 3.612 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.043 -10.582 3.861 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.129 -11.988 3.760 1.00 0.00 H new ATOM 598 N SER A 39 4.229 -12.830 1.233 1.00 0.00 N ATOM 599 CA SER A 39 5.408 -13.422 0.613 1.00 0.00 C ATOM 600 C SER A 39 5.698 -12.769 -0.735 1.00 0.00 C ATOM 601 O SER A 39 6.782 -12.227 -0.955 1.00 0.00 O ATOM 602 CB SER A 39 5.213 -14.929 0.431 1.00 0.00 C ATOM 603 OG SER A 39 6.434 -15.563 0.094 1.00 0.00 O ATOM 0 H SER A 39 3.616 -13.500 1.697 1.00 0.00 H new ATOM 0 HA SER A 39 6.259 -13.250 1.272 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.816 -15.361 1.350 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.476 -15.112 -0.351 1.00 0.00 H new ATOM 0 HG SER A 39 6.284 -16.525 -0.015 1.00 0.00 H new ATOM 609 N TYR A 40 4.722 -12.825 -1.634 1.00 0.00 N ATOM 610 CA TYR A 40 4.872 -12.241 -2.962 1.00 0.00 C ATOM 611 C TYR A 40 5.337 -10.790 -2.871 1.00 0.00 C ATOM 612 O TYR A 40 6.242 -10.369 -3.593 1.00 0.00 O ATOM 613 CB TYR A 40 3.550 -12.318 -3.728 1.00 0.00 C ATOM 614 CG TYR A 40 3.321 -13.648 -4.409 1.00 0.00 C ATOM 615 CD1 TYR A 40 3.005 -14.783 -3.672 1.00 0.00 C ATOM 616 CD2 TYR A 40 3.419 -13.769 -5.790 1.00 0.00 C ATOM 617 CE1 TYR A 40 2.795 -16.000 -4.291 1.00 0.00 C ATOM 618 CE2 TYR A 40 3.210 -14.983 -6.417 1.00 0.00 C ATOM 619 CZ TYR A 40 2.899 -16.096 -5.663 1.00 0.00 C ATOM 620 OH TYR A 40 2.690 -17.306 -6.283 1.00 0.00 O ATOM 0 H TYR A 40 3.819 -13.269 -1.468 1.00 0.00 H new ATOM 0 HA TYR A 40 5.629 -12.812 -3.499 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.728 -12.127 -3.038 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.528 -11.527 -4.478 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.922 -14.712 -2.597 1.00 0.00 H new ATOM 0 HD2 TYR A 40 3.663 -12.900 -6.383 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.550 -16.872 -3.703 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.290 -15.060 -7.491 1.00 0.00 H new ATOM 0 HH TYR A 40 2.800 -17.201 -7.251 1.00 0.00 H new ATOM 630 N LEU A 41 4.711 -10.031 -1.978 1.00 0.00 N ATOM 631 CA LEU A 41 5.060 -8.628 -1.790 1.00 0.00 C ATOM 632 C LEU A 41 6.466 -8.487 -1.217 1.00 0.00 C ATOM 633 O LEU A 41 6.989 -9.413 -0.598 1.00 0.00 O ATOM 634 CB LEU A 41 4.049 -7.951 -0.862 1.00 0.00 C ATOM 635 CG LEU A 41 2.596 -7.953 -1.337 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.652 -7.717 -0.167 1.00 0.00 C ATOM 637 CD2 LEU A 41 2.385 -6.900 -2.415 1.00 0.00 C ATOM 0 H LEU A 41 3.960 -10.364 -1.373 1.00 0.00 H new ATOM 0 HA LEU A 41 5.035 -8.140 -2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 41 4.093 -8.442 0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 41 4.360 -6.917 -0.712 1.00 0.00 H new ATOM 0 HG LEU A 41 2.375 -8.931 -1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.622 -7.722 -0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.784 -8.507 0.572 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.873 -6.753 0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.345 -6.916 -2.741 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.624 -5.915 -2.013 1.00 0.00 H new ATOM 0 HD23 LEU A 41 3.035 -7.113 -3.264 1.00 0.00 H new ATOM 649 N GLU A 42 7.072 -7.322 -1.427 1.00 0.00 N ATOM 650 CA GLU A 42 8.418 -7.062 -0.929 1.00 0.00 C ATOM 651 C GLU A 42 8.397 -5.998 0.165 1.00 0.00 C ATOM 652 O GLU A 42 9.098 -6.114 1.171 1.00 0.00 O ATOM 653 CB GLU A 42 9.330 -6.614 -2.073 1.00 0.00 C ATOM 654 CG GLU A 42 8.659 -5.664 -3.051 1.00 0.00 C ATOM 655 CD GLU A 42 9.633 -5.069 -4.049 1.00 0.00 C ATOM 656 OE1 GLU A 42 10.319 -4.087 -3.695 1.00 0.00 O ATOM 657 OE2 GLU A 42 9.711 -5.585 -5.184 1.00 0.00 O ATOM 0 H GLU A 42 6.653 -6.545 -1.938 1.00 0.00 H new ATOM 0 HA GLU A 42 8.806 -7.988 -0.504 1.00 0.00 H new ATOM 0 HB2 GLU A 42 10.211 -6.128 -1.655 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.678 -7.494 -2.615 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.874 -6.197 -3.588 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.176 -4.859 -2.497 1.00 0.00 H new ATOM 664 N ARG A 43 7.589 -4.964 -0.039 1.00 0.00 N ATOM 665 CA ARG A 43 7.477 -3.879 0.929 1.00 0.00 C ATOM 666 C ARG A 43 6.229 -4.045 1.790 1.00 0.00 C ATOM 667 O ARG A 43 5.488 -3.088 2.020 1.00 0.00 O ATOM 668 CB ARG A 43 7.439 -2.528 0.211 1.00 0.00 C ATOM 669 CG ARG A 43 8.813 -1.917 -0.010 1.00 0.00 C ATOM 670 CD ARG A 43 9.613 -2.702 -1.038 1.00 0.00 C ATOM 671 NE ARG A 43 11.019 -2.307 -1.055 1.00 0.00 N ATOM 672 CZ ARG A 43 11.465 -1.204 -1.647 1.00 0.00 C ATOM 673 NH1 ARG A 43 10.619 -0.391 -2.265 1.00 0.00 N ATOM 674 NH2 ARG A 43 12.759 -0.912 -1.620 1.00 0.00 N ATOM 0 H ARG A 43 7.002 -4.854 -0.866 1.00 0.00 H new ATOM 0 HA ARG A 43 8.352 -3.913 1.578 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.947 -2.652 -0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.831 -1.834 0.792 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.704 -0.885 -0.343 1.00 0.00 H new ATOM 0 HG3 ARG A 43 9.357 -1.892 0.934 1.00 0.00 H new ATOM 0 HD2 ARG A 43 9.538 -3.767 -0.819 1.00 0.00 H new ATOM 0 HD3 ARG A 43 9.181 -2.549 -2.027 1.00 0.00 H new ATOM 0 HE ARG A 43 11.695 -2.910 -0.587 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.623 -0.612 -2.287 1.00 0.00 H new ATOM 0 HH12 ARG A 43 10.964 0.455 -2.719 1.00 0.00 H new ATOM 0 HH21 ARG A 43 13.412 -1.534 -1.145 1.00 0.00 H new ATOM 0 HH22 ARG A 43 13.100 -0.065 -2.075 1.00 0.00 H new ATOM 688 N LYS A 44 6.001 -5.266 2.264 1.00 0.00 N ATOM 689 CA LYS A 44 4.843 -5.558 3.100 1.00 0.00 C ATOM 690 C LYS A 44 5.172 -6.636 4.128 1.00 0.00 C ATOM 691 O LYS A 44 5.796 -7.646 3.803 1.00 0.00 O ATOM 692 CB LYS A 44 3.663 -6.007 2.235 1.00 0.00 C ATOM 693 CG LYS A 44 3.083 -4.898 1.374 1.00 0.00 C ATOM 694 CD LYS A 44 2.145 -4.006 2.170 1.00 0.00 C ATOM 695 CE LYS A 44 1.849 -2.709 1.432 1.00 0.00 C ATOM 696 NZ LYS A 44 2.853 -1.655 1.742 1.00 0.00 N ATOM 0 H LYS A 44 6.603 -6.069 2.083 1.00 0.00 H new ATOM 0 HA LYS A 44 4.570 -4.646 3.630 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.986 -6.825 1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.879 -6.401 2.881 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.892 -4.298 0.959 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.545 -5.334 0.532 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.213 -4.537 2.363 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.590 -3.781 3.139 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.838 -2.896 0.358 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.855 -2.355 1.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.882 -0.964 0.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.589 -1.173 2.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.791 -2.091 1.852 1.00 0.00 H new ATOM 710 N SER A 45 4.748 -6.414 5.368 1.00 0.00 N ATOM 711 CA SER A 45 5.001 -7.366 6.444 1.00 0.00 C ATOM 712 C SER A 45 3.807 -8.298 6.636 1.00 0.00 C ATOM 713 O SER A 45 2.687 -7.980 6.236 1.00 0.00 O ATOM 714 CB SER A 45 5.300 -6.625 7.748 1.00 0.00 C ATOM 715 OG SER A 45 6.647 -6.188 7.789 1.00 0.00 O ATOM 0 H SER A 45 4.228 -5.584 5.653 1.00 0.00 H new ATOM 0 HA SER A 45 5.868 -7.967 6.169 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.633 -5.768 7.844 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.101 -7.280 8.596 1.00 0.00 H new ATOM 0 HG SER A 45 6.812 -5.716 8.632 1.00 0.00 H new ATOM 721 N VAL A 46 4.057 -9.448 7.252 1.00 0.00 N ATOM 722 CA VAL A 46 3.004 -10.427 7.500 1.00 0.00 C ATOM 723 C VAL A 46 1.873 -9.820 8.323 1.00 0.00 C ATOM 724 O VAL A 46 0.715 -9.792 7.906 1.00 0.00 O ATOM 725 CB VAL A 46 3.551 -11.665 8.233 1.00 0.00 C ATOM 726 CG1 VAL A 46 2.491 -12.253 9.152 1.00 0.00 C ATOM 727 CG2 VAL A 46 4.036 -12.705 7.233 1.00 0.00 C ATOM 0 H VAL A 46 4.979 -9.726 7.589 1.00 0.00 H new ATOM 0 HA VAL A 46 2.618 -10.732 6.527 1.00 0.00 H new ATOM 0 HB VAL A 46 4.399 -11.358 8.845 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.896 -13.127 9.662 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.195 -11.507 9.890 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.621 -12.546 8.564 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.419 -13.574 7.768 1.00 0.00 H new ATOM 0 HG22 VAL A 46 3.207 -13.010 6.594 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.829 -12.278 6.620 1.00 0.00 H new ATOM 737 N PRO A 47 2.214 -9.323 9.521 1.00 0.00 N ATOM 738 CA PRO A 47 1.242 -8.707 10.428 1.00 0.00 C ATOM 739 C PRO A 47 0.731 -7.366 9.908 1.00 0.00 C ATOM 740 O PRO A 47 -0.152 -6.753 10.506 1.00 0.00 O ATOM 741 CB PRO A 47 2.037 -8.510 11.721 1.00 0.00 C ATOM 742 CG PRO A 47 3.458 -8.424 11.282 1.00 0.00 C ATOM 743 CD PRO A 47 3.576 -9.323 10.082 1.00 0.00 C ATOM 0 HA PRO A 47 0.351 -9.323 10.549 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.728 -7.604 12.242 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.885 -9.341 12.410 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.727 -7.398 11.029 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.132 -8.744 12.077 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.306 -8.944 9.366 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.895 -10.327 10.362 1.00 0.00 H new ATOM 751 N ASP A 48 1.293 -6.919 8.790 1.00 0.00 N ATOM 752 CA ASP A 48 0.893 -5.652 8.188 1.00 0.00 C ATOM 753 C ASP A 48 -0.308 -5.843 7.267 1.00 0.00 C ATOM 754 O ASP A 48 -1.347 -5.207 7.447 1.00 0.00 O ATOM 755 CB ASP A 48 2.059 -5.044 7.407 1.00 0.00 C ATOM 756 CG ASP A 48 2.927 -4.146 8.267 1.00 0.00 C ATOM 757 OD1 ASP A 48 3.302 -4.572 9.380 1.00 0.00 O ATOM 758 OD2 ASP A 48 3.231 -3.018 7.827 1.00 0.00 O ATOM 0 H ASP A 48 2.026 -7.415 8.283 1.00 0.00 H new ATOM 0 HA ASP A 48 0.608 -4.971 8.990 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.670 -5.845 6.991 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.669 -4.470 6.566 1.00 0.00 H new ATOM 763 N CYS A 49 -0.158 -6.721 6.282 1.00 0.00 N ATOM 764 CA CYS A 49 -1.230 -6.994 5.331 1.00 0.00 C ATOM 765 C CYS A 49 -2.560 -7.188 6.052 1.00 0.00 C ATOM 766 O CYS A 49 -3.579 -6.622 5.660 1.00 0.00 O ATOM 767 CB CYS A 49 -0.900 -8.236 4.502 1.00 0.00 C ATOM 768 SG CYS A 49 0.369 -7.969 3.243 1.00 0.00 S ATOM 0 H CYS A 49 0.695 -7.256 6.121 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.320 -6.135 4.666 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.570 -9.030 5.172 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.810 -8.587 4.016 1.00 0.00 H new ATOM 0 HG CYS A 49 0.579 -9.077 2.597 1.00 0.00 H new ATOM 774 N VAL A 50 -2.542 -7.994 7.109 1.00 0.00 N ATOM 775 CA VAL A 50 -3.747 -8.264 7.885 1.00 0.00 C ATOM 776 C VAL A 50 -4.572 -6.995 8.077 1.00 0.00 C ATOM 777 O VAL A 50 -5.803 -7.039 8.091 1.00 0.00 O ATOM 778 CB VAL A 50 -3.405 -8.854 9.266 1.00 0.00 C ATOM 779 CG1 VAL A 50 -2.872 -7.773 10.193 1.00 0.00 C ATOM 780 CG2 VAL A 50 -4.623 -9.535 9.871 1.00 0.00 C ATOM 0 H VAL A 50 -1.707 -8.471 7.448 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.330 -8.992 7.321 1.00 0.00 H new ATOM 0 HB VAL A 50 -2.625 -9.604 9.137 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -2.636 -8.210 11.163 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -1.971 -7.337 9.763 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -3.627 -6.997 10.318 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.363 -9.946 10.846 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.427 -8.808 9.986 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.953 -10.340 9.214 1.00 0.00 H new ATOM 790 N LEU A 51 -3.886 -5.867 8.225 1.00 0.00 N ATOM 791 CA LEU A 51 -4.555 -4.585 8.415 1.00 0.00 C ATOM 792 C LEU A 51 -5.696 -4.412 7.418 1.00 0.00 C ATOM 793 O LEU A 51 -6.866 -4.372 7.798 1.00 0.00 O ATOM 794 CB LEU A 51 -3.554 -3.438 8.266 1.00 0.00 C ATOM 795 CG LEU A 51 -2.592 -3.231 9.436 1.00 0.00 C ATOM 796 CD1 LEU A 51 -1.317 -2.549 8.964 1.00 0.00 C ATOM 797 CD2 LEU A 51 -3.257 -2.418 10.537 1.00 0.00 C ATOM 0 H LEU A 51 -2.867 -5.814 8.217 1.00 0.00 H new ATOM 0 HA LEU A 51 -4.972 -4.567 9.422 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.966 -3.610 7.364 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.111 -2.514 8.112 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.329 -4.208 9.842 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.644 -2.410 9.810 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.830 -3.169 8.211 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.562 -1.579 8.532 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.557 -2.281 11.361 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.550 -1.444 10.144 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.141 -2.946 10.895 1.00 0.00 H new ATOM 809 N TYR A 52 -5.348 -4.313 6.140 1.00 0.00 N ATOM 810 CA TYR A 52 -6.342 -4.144 5.087 1.00 0.00 C ATOM 811 C TYR A 52 -7.430 -5.209 5.190 1.00 0.00 C ATOM 812 O TYR A 52 -8.606 -4.895 5.381 1.00 0.00 O ATOM 813 CB TYR A 52 -5.676 -4.212 3.712 1.00 0.00 C ATOM 814 CG TYR A 52 -6.553 -3.705 2.589 1.00 0.00 C ATOM 815 CD1 TYR A 52 -7.133 -2.444 2.650 1.00 0.00 C ATOM 816 CD2 TYR A 52 -6.802 -4.487 1.468 1.00 0.00 C ATOM 817 CE1 TYR A 52 -7.936 -1.977 1.627 1.00 0.00 C ATOM 818 CE2 TYR A 52 -7.602 -4.028 0.440 1.00 0.00 C ATOM 819 CZ TYR A 52 -8.167 -2.772 0.524 1.00 0.00 C ATOM 820 OH TYR A 52 -8.965 -2.312 -0.498 1.00 0.00 O ATOM 0 H TYR A 52 -4.384 -4.347 5.808 1.00 0.00 H new ATOM 0 HA TYR A 52 -6.803 -3.164 5.212 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -4.755 -3.629 3.734 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.395 -5.244 3.504 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -6.953 -1.818 3.512 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.362 -5.471 1.399 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -8.380 -0.995 1.691 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.784 -4.649 -0.425 1.00 0.00 H new ATOM 0 HH TYR A 52 -9.024 -2.994 -1.199 1.00 0.00 H new ATOM 830 N TYR A 53 -7.030 -6.469 5.064 1.00 0.00 N ATOM 831 CA TYR A 53 -7.969 -7.581 5.141 1.00 0.00 C ATOM 832 C TYR A 53 -8.904 -7.423 6.336 1.00 0.00 C ATOM 833 O TYR A 53 -10.051 -7.871 6.305 1.00 0.00 O ATOM 834 CB TYR A 53 -7.214 -8.908 5.243 1.00 0.00 C ATOM 835 CG TYR A 53 -8.042 -10.032 5.824 1.00 0.00 C ATOM 836 CD1 TYR A 53 -8.420 -10.024 7.161 1.00 0.00 C ATOM 837 CD2 TYR A 53 -8.444 -11.104 5.037 1.00 0.00 C ATOM 838 CE1 TYR A 53 -9.175 -11.049 7.697 1.00 0.00 C ATOM 839 CE2 TYR A 53 -9.201 -12.134 5.564 1.00 0.00 C ATOM 840 CZ TYR A 53 -9.563 -12.101 6.895 1.00 0.00 C ATOM 841 OH TYR A 53 -10.315 -13.125 7.424 1.00 0.00 O ATOM 0 H TYR A 53 -6.061 -6.746 4.908 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.568 -7.580 4.231 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -6.869 -9.197 4.250 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -6.327 -8.765 5.860 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -8.118 -9.202 7.793 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.160 -11.133 3.995 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -9.460 -11.026 8.739 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -9.507 -12.959 4.938 1.00 0.00 H new ATOM 0 HH TYR A 53 -10.505 -13.786 6.726 1.00 0.00 H new ATOM 851 N TYR A 54 -8.406 -6.782 7.387 1.00 0.00 N ATOM 852 CA TYR A 54 -9.195 -6.564 8.594 1.00 0.00 C ATOM 853 C TYR A 54 -10.306 -5.549 8.344 1.00 0.00 C ATOM 854 O TYR A 54 -11.394 -5.648 8.913 1.00 0.00 O ATOM 855 CB TYR A 54 -8.298 -6.083 9.736 1.00 0.00 C ATOM 856 CG TYR A 54 -8.782 -6.503 11.105 1.00 0.00 C ATOM 857 CD1 TYR A 54 -9.976 -6.014 11.621 1.00 0.00 C ATOM 858 CD2 TYR A 54 -8.046 -7.389 11.883 1.00 0.00 C ATOM 859 CE1 TYR A 54 -10.422 -6.394 12.872 1.00 0.00 C ATOM 860 CE2 TYR A 54 -8.486 -7.775 13.134 1.00 0.00 C ATOM 861 CZ TYR A 54 -9.674 -7.275 13.625 1.00 0.00 C ATOM 862 OH TYR A 54 -10.115 -7.657 14.871 1.00 0.00 O ATOM 0 H TYR A 54 -7.459 -6.404 7.428 1.00 0.00 H new ATOM 0 HA TYR A 54 -9.651 -7.513 8.874 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.290 -6.469 9.582 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.232 -4.996 9.701 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -10.565 -5.325 11.034 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -7.115 -7.782 11.503 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -11.352 -6.003 13.259 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.902 -8.465 13.725 1.00 0.00 H new ATOM 0 HH TYR A 54 -9.473 -8.282 15.268 1.00 0.00 H new ATOM 872 N LEU A 55 -10.025 -4.575 7.487 1.00 0.00 N ATOM 873 CA LEU A 55 -10.999 -3.539 7.159 1.00 0.00 C ATOM 874 C LEU A 55 -11.951 -4.016 6.066 1.00 0.00 C ATOM 875 O LEU A 55 -13.165 -3.828 6.160 1.00 0.00 O ATOM 876 CB LEU A 55 -10.286 -2.263 6.708 1.00 0.00 C ATOM 877 CG LEU A 55 -9.203 -1.732 7.648 1.00 0.00 C ATOM 878 CD1 LEU A 55 -8.137 -0.982 6.865 1.00 0.00 C ATOM 879 CD2 LEU A 55 -9.815 -0.835 8.714 1.00 0.00 C ATOM 0 H LEU A 55 -9.131 -4.480 7.006 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.580 -3.324 8.056 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -9.834 -2.448 5.733 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -11.034 -1.482 6.570 1.00 0.00 H new ATOM 0 HG LEU A 55 -8.731 -2.581 8.143 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.375 -0.612 7.551 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.677 -1.654 6.140 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -8.593 -0.142 6.342 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -9.030 -0.466 9.374 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -10.314 0.009 8.237 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -10.540 -1.404 9.296 1.00 0.00 H new ATOM 891 N THR A 56 -11.394 -4.634 5.030 1.00 0.00 N ATOM 892 CA THR A 56 -12.193 -5.139 3.921 1.00 0.00 C ATOM 893 C THR A 56 -13.516 -5.712 4.412 1.00 0.00 C ATOM 894 O THR A 56 -14.543 -5.595 3.743 1.00 0.00 O ATOM 895 CB THR A 56 -11.437 -6.225 3.132 1.00 0.00 C ATOM 896 OG1 THR A 56 -11.154 -7.341 3.984 1.00 0.00 O ATOM 897 CG2 THR A 56 -10.139 -5.674 2.561 1.00 0.00 C ATOM 0 H THR A 56 -10.392 -4.797 4.936 1.00 0.00 H new ATOM 0 HA THR A 56 -12.389 -4.293 3.263 1.00 0.00 H new ATOM 0 HB THR A 56 -12.069 -6.550 2.306 1.00 0.00 H new ATOM 0 HG1 THR A 56 -10.926 -7.018 4.881 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.623 -6.459 2.008 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.360 -4.843 1.891 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.503 -5.325 3.374 1.00 0.00 H new ATOM 905 N LYS A 57 -13.487 -6.333 5.587 1.00 0.00 N ATOM 906 CA LYS A 57 -14.685 -6.924 6.171 1.00 0.00 C ATOM 907 C LYS A 57 -15.915 -6.072 5.869 1.00 0.00 C ATOM 908 O LYS A 57 -16.971 -6.594 5.511 1.00 0.00 O ATOM 909 CB LYS A 57 -14.518 -7.077 7.684 1.00 0.00 C ATOM 910 CG LYS A 57 -14.369 -5.755 8.417 1.00 0.00 C ATOM 911 CD LYS A 57 -13.817 -5.954 9.819 1.00 0.00 C ATOM 912 CE LYS A 57 -14.932 -6.155 10.834 1.00 0.00 C ATOM 913 NZ LYS A 57 -15.706 -4.902 11.060 1.00 0.00 N ATOM 0 H LYS A 57 -12.646 -6.440 6.154 1.00 0.00 H new ATOM 0 HA LYS A 57 -14.828 -7.909 5.726 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -15.381 -7.609 8.084 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -13.642 -7.694 7.884 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -13.706 -5.098 7.854 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -15.337 -5.258 8.473 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -13.153 -6.818 9.830 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -13.218 -5.088 10.102 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -15.604 -6.940 10.486 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -14.507 -6.495 11.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -16.185 -4.951 11.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -15.059 -4.088 11.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -16.415 -4.791 10.307 1.00 0.00 H new ATOM 927 N LYS A 58 -15.769 -4.760 6.013 1.00 0.00 N ATOM 928 CA LYS A 58 -16.866 -3.835 5.753 1.00 0.00 C ATOM 929 C LYS A 58 -17.100 -3.676 4.254 1.00 0.00 C ATOM 930 O LYS A 58 -16.586 -2.749 3.631 1.00 0.00 O ATOM 931 CB LYS A 58 -16.570 -2.471 6.381 1.00 0.00 C ATOM 932 CG LYS A 58 -16.913 -2.394 7.858 1.00 0.00 C ATOM 933 CD LYS A 58 -17.278 -0.979 8.273 1.00 0.00 C ATOM 934 CE LYS A 58 -17.731 -0.922 9.724 1.00 0.00 C ATOM 935 NZ LYS A 58 -18.224 0.431 10.099 1.00 0.00 N ATOM 0 H LYS A 58 -14.901 -4.312 6.309 1.00 0.00 H new ATOM 0 HA LYS A 58 -17.770 -4.247 6.202 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -15.512 -2.242 6.250 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -17.131 -1.705 5.846 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -17.745 -3.064 8.074 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -16.064 -2.740 8.448 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -16.418 -0.325 8.134 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -18.072 -0.603 7.628 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -18.522 -1.654 9.886 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -16.901 -1.199 10.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -18.523 0.428 11.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -17.462 1.127 9.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -19.032 0.686 9.496 1.00 0.00 H new ATOM 949 N ASN A 59 -17.882 -4.587 3.682 1.00 0.00 N ATOM 950 CA ASN A 59 -18.185 -4.547 2.256 1.00 0.00 C ATOM 951 C ASN A 59 -19.692 -4.511 2.021 1.00 0.00 C ATOM 952 O ASN A 59 -20.475 -4.886 2.894 1.00 0.00 O ATOM 953 CB ASN A 59 -17.576 -5.760 1.550 1.00 0.00 C ATOM 954 CG ASN A 59 -17.317 -5.502 0.078 1.00 0.00 C ATOM 955 OD1 ASN A 59 -18.228 -5.577 -0.746 1.00 0.00 O ATOM 956 ND2 ASN A 59 -16.070 -5.195 -0.259 1.00 0.00 N ATOM 0 H ASN A 59 -18.317 -5.361 4.184 1.00 0.00 H new ATOM 0 HA ASN A 59 -17.749 -3.638 1.842 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -16.640 -6.030 2.039 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -18.247 -6.613 1.654 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -15.836 -5.010 -1.234 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -15.346 -5.144 0.458 1.00 0.00 H new ATOM 963 N GLU A 60 -20.090 -4.059 0.836 1.00 0.00 N ATOM 964 CA GLU A 60 -21.504 -3.974 0.487 1.00 0.00 C ATOM 965 C GLU A 60 -21.818 -4.847 -0.724 1.00 0.00 C ATOM 966 O GLU A 60 -22.857 -5.503 -0.777 1.00 0.00 O ATOM 967 CB GLU A 60 -21.895 -2.524 0.200 1.00 0.00 C ATOM 968 CG GLU A 60 -22.298 -1.745 1.441 1.00 0.00 C ATOM 969 CD GLU A 60 -22.680 -0.310 1.131 1.00 0.00 C ATOM 970 OE1 GLU A 60 -21.771 0.543 1.061 1.00 0.00 O ATOM 971 OE2 GLU A 60 -23.887 -0.041 0.958 1.00 0.00 O ATOM 0 H GLU A 60 -19.454 -3.746 0.102 1.00 0.00 H new ATOM 0 HA GLU A 60 -22.084 -4.337 1.335 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -21.057 -2.019 -0.280 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -22.722 -2.513 -0.510 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -23.139 -2.245 1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -21.473 -1.752 2.153 1.00 0.00 H new ATOM 978 N ASN A 61 -20.911 -4.848 -1.696 1.00 0.00 N ATOM 979 CA ASN A 61 -21.091 -5.638 -2.909 1.00 0.00 C ATOM 980 C ASN A 61 -20.413 -6.999 -2.777 1.00 0.00 C ATOM 981 O ASN A 61 -20.961 -8.019 -3.195 1.00 0.00 O ATOM 982 CB ASN A 61 -20.527 -4.891 -4.119 1.00 0.00 C ATOM 983 CG ASN A 61 -19.011 -4.852 -4.120 1.00 0.00 C ATOM 984 OD1 ASN A 61 -18.401 -3.977 -3.505 1.00 0.00 O ATOM 985 ND2 ASN A 61 -18.396 -5.804 -4.812 1.00 0.00 N ATOM 0 H ASN A 61 -20.044 -4.311 -1.667 1.00 0.00 H new ATOM 0 HA ASN A 61 -22.160 -5.796 -3.054 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -20.876 -5.371 -5.033 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -20.914 -3.872 -4.126 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -17.377 -5.830 -4.849 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -18.943 -6.509 -5.307 1.00 0.00 H new TER 992 ASN A 61