USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 91:sc= 0.438 USER MOD Single : A 7 THR OG1 : rot -0:sc= 0.947 USER MOD Single : A 9 SER OG : rot 180:sc= 0.105 USER MOD Single : A 11 GLN : amide:sc= -4.72! C(o=-4.7!,f=-5.2!) USER MOD Single : A 12 ASN : amide:sc= -10.4! C(o=-10!,f=-22!) USER MOD Single : A 19 SER OG : rot 58:sc= 0.415! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.046 K(o=-0.046,f=-2.1!) USER MOD Single : A 26 ASN : amide:sc= -3.77! C(o=-3.8!,f=-6.4!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.0477 K(o=-0.048,f=-1.2) USER MOD Single : A 38 GLN : amide:sc= -0.0721 K(o=-0.072,f=-2!) USER MOD Single : A 41 THR OG1 : rot -70:sc= 1.1 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.656 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -12.136 6.466 -3.863 1.00 0.00 N ATOM 20 CA VAL A 2 -10.731 6.305 -3.387 1.00 0.00 C ATOM 21 C VAL A 2 -10.711 5.525 -2.069 1.00 0.00 C ATOM 22 O VAL A 2 -11.744 5.240 -1.496 1.00 0.00 O ATOM 23 CB VAL A 2 -10.119 7.699 -3.169 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.663 7.565 -2.713 1.00 0.00 C ATOM 25 CG2 VAL A 2 -10.152 8.482 -4.487 1.00 0.00 C ATOM 0 HA VAL A 2 -10.154 5.755 -4.130 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.695 8.223 -2.406 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.237 8.557 -2.561 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.625 7.006 -1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.090 7.037 -3.475 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.719 9.470 -4.334 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.577 7.947 -5.243 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.184 8.586 -4.822 1.00 0.00 H new ATOM 35 N TYR A 3 -9.530 5.197 -1.625 1.00 0.00 N ATOM 36 CA TYR A 3 -9.391 4.430 -0.352 1.00 0.00 C ATOM 37 C TYR A 3 -8.692 5.295 0.696 1.00 0.00 C ATOM 38 O TYR A 3 -8.576 6.494 0.534 1.00 0.00 O ATOM 39 CB TYR A 3 -8.540 3.180 -0.615 1.00 0.00 C ATOM 40 CG TYR A 3 -9.411 2.092 -1.243 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.243 1.324 -0.454 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.363 1.846 -2.599 1.00 0.00 C ATOM 43 CE1 TYR A 3 -11.018 0.331 -1.012 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.138 0.850 -3.158 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.971 0.084 -2.368 1.00 0.00 C ATOM 46 OH TYR A 3 -11.746 -0.912 -2.927 1.00 0.00 O ATOM 0 H TYR A 3 -8.651 5.427 -2.089 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.378 4.145 0.012 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.711 3.425 -1.279 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.106 2.820 0.318 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.287 1.503 0.610 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.714 2.437 -3.228 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.668 -0.259 -0.382 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.092 0.669 -4.222 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.588 -0.946 -3.894 1.00 0.00 H new ATOM 56 N THR A 4 -8.242 4.668 1.747 1.00 0.00 N ATOM 57 CA THR A 4 -7.516 5.421 2.795 1.00 0.00 C ATOM 58 C THR A 4 -6.039 5.213 2.579 1.00 0.00 C ATOM 59 O THR A 4 -5.653 4.424 1.753 1.00 0.00 O ATOM 60 CB THR A 4 -7.910 4.891 4.171 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.040 3.487 4.006 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.300 5.372 4.562 1.00 0.00 C ATOM 0 H THR A 4 -8.348 3.669 1.921 1.00 0.00 H new ATOM 0 HA THR A 4 -7.763 6.481 2.741 1.00 0.00 H new ATOM 0 HB THR A 4 -7.180 5.209 4.915 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.181 3.054 4.195 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.557 4.981 5.546 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.313 6.462 4.590 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.026 5.019 3.830 1.00 0.00 H new ATOM 70 N ASP A 5 -5.236 5.912 3.299 1.00 0.00 N ATOM 71 CA ASP A 5 -3.792 5.733 3.101 1.00 0.00 C ATOM 72 C ASP A 5 -3.266 4.637 4.010 1.00 0.00 C ATOM 73 O ASP A 5 -3.828 4.361 5.052 1.00 0.00 O ATOM 74 CB ASP A 5 -3.092 7.032 3.439 1.00 0.00 C ATOM 75 CG ASP A 5 -4.052 8.202 3.218 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.774 8.493 4.157 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.008 8.740 2.124 1.00 0.00 O ATOM 0 H ASP A 5 -5.510 6.592 4.008 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.603 5.454 2.064 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.754 7.016 4.475 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.206 7.152 2.816 1.00 0.00 H new ATOM 82 N CYS A 6 -2.200 4.037 3.597 1.00 0.00 N ATOM 83 CA CYS A 6 -1.581 3.007 4.427 1.00 0.00 C ATOM 84 C CYS A 6 -0.870 3.641 5.605 1.00 0.00 C ATOM 85 O CYS A 6 -0.470 4.788 5.554 1.00 0.00 O ATOM 86 CB CYS A 6 -0.514 2.310 3.593 1.00 0.00 C ATOM 87 SG CYS A 6 -0.604 2.440 1.800 1.00 0.00 S ATOM 0 H CYS A 6 -1.732 4.223 2.710 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.351 2.319 4.776 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.456 2.697 3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.532 1.251 3.850 1.00 0.00 H new ATOM 92 N THR A 7 -0.735 2.878 6.643 1.00 0.00 N ATOM 93 CA THR A 7 -0.006 3.379 7.844 1.00 0.00 C ATOM 94 C THR A 7 1.024 2.354 8.252 1.00 0.00 C ATOM 95 O THR A 7 1.576 2.390 9.333 1.00 0.00 O ATOM 96 CB THR A 7 -0.997 3.616 8.984 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.190 3.879 10.122 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.763 2.337 9.328 1.00 0.00 C ATOM 0 H THR A 7 -1.096 1.927 6.718 1.00 0.00 H new ATOM 0 HA THR A 7 0.492 4.321 7.613 1.00 0.00 H new ATOM 0 HB THR A 7 -1.698 4.404 8.709 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.756 3.829 9.871 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.460 2.538 10.142 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.316 1.998 8.452 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.060 1.563 9.635 1.00 0.00 H new ATOM 106 N GLU A 8 1.249 1.466 7.357 1.00 0.00 N ATOM 107 CA GLU A 8 2.243 0.391 7.594 1.00 0.00 C ATOM 108 C GLU A 8 2.630 -0.247 6.268 1.00 0.00 C ATOM 109 O GLU A 8 2.098 0.102 5.234 1.00 0.00 O ATOM 110 CB GLU A 8 1.650 -0.666 8.539 1.00 0.00 C ATOM 111 CG GLU A 8 0.234 -1.039 8.080 1.00 0.00 C ATOM 112 CD GLU A 8 -0.403 -1.963 9.117 1.00 0.00 C ATOM 113 OE1 GLU A 8 0.363 -2.549 9.862 1.00 0.00 O ATOM 114 OE2 GLU A 8 -1.621 -2.032 9.104 1.00 0.00 O ATOM 0 H GLU A 8 0.783 1.429 6.450 1.00 0.00 H new ATOM 0 HA GLU A 8 3.134 0.816 8.057 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.284 -1.553 8.551 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.622 -0.281 9.558 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.370 -0.140 7.957 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.272 -1.533 7.109 1.00 0.00 H new ATOM 121 N SER A 9 3.543 -1.167 6.317 1.00 0.00 N ATOM 122 CA SER A 9 3.970 -1.813 5.083 1.00 0.00 C ATOM 123 C SER A 9 2.880 -2.745 4.597 1.00 0.00 C ATOM 124 O SER A 9 1.736 -2.641 5.010 1.00 0.00 O ATOM 125 CB SER A 9 5.234 -2.599 5.386 1.00 0.00 C ATOM 126 OG SER A 9 5.667 -2.088 6.640 1.00 0.00 O ATOM 0 H SER A 9 4.005 -1.491 7.166 1.00 0.00 H new ATOM 0 HA SER A 9 4.164 -1.074 4.305 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.035 -3.669 5.439 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.989 -2.453 4.614 1.00 0.00 H new ATOM 0 HG SER A 9 6.488 -2.548 6.915 1.00 0.00 H new ATOM 132 N GLY A 10 3.256 -3.609 3.713 1.00 0.00 N ATOM 133 CA GLY A 10 2.282 -4.599 3.162 1.00 0.00 C ATOM 134 C GLY A 10 0.773 -4.531 3.056 1.00 0.00 C ATOM 135 O GLY A 10 0.103 -5.534 2.918 1.00 0.00 O ATOM 0 H GLY A 10 4.202 -3.681 3.339 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.620 -4.775 2.141 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.475 -5.513 3.723 1.00 0.00 H new ATOM 139 N GLN A 11 0.273 -3.339 3.128 1.00 0.00 N ATOM 140 CA GLN A 11 -1.197 -3.151 2.973 1.00 0.00 C ATOM 141 C GLN A 11 -1.587 -3.398 1.522 1.00 0.00 C ATOM 142 O GLN A 11 -0.827 -3.978 0.771 1.00 0.00 O ATOM 143 CB GLN A 11 -1.557 -1.733 3.387 1.00 0.00 C ATOM 144 CG GLN A 11 -1.276 -1.595 4.880 1.00 0.00 C ATOM 145 CD GLN A 11 -2.590 -1.556 5.656 1.00 0.00 C ATOM 146 OE1 GLN A 11 -3.590 -2.106 5.241 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.628 -0.921 6.792 1.00 0.00 N ATOM 0 H GLN A 11 0.810 -2.486 3.286 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.737 -3.856 3.604 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.971 -1.010 2.820 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.607 -1.529 3.176 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.666 -2.431 5.223 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.705 -0.686 5.069 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.791 -0.457 7.145 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.495 -0.887 7.329 1.00 0.00 H new ATOM 156 N ASN A 12 -2.753 -2.959 1.145 1.00 0.00 N ATOM 157 CA ASN A 12 -3.188 -3.227 -0.260 1.00 0.00 C ATOM 158 C ASN A 12 -4.075 -2.142 -0.819 1.00 0.00 C ATOM 159 O ASN A 12 -3.639 -1.325 -1.597 1.00 0.00 O ATOM 160 CB ASN A 12 -3.936 -4.567 -0.277 1.00 0.00 C ATOM 161 CG ASN A 12 -4.278 -4.968 -1.704 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.981 -4.269 -2.403 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.814 -6.093 -2.173 1.00 0.00 N ATOM 0 H ASN A 12 -3.411 -2.440 1.727 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.300 -3.256 -0.892 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.322 -5.339 0.187 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.849 -4.488 0.314 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.043 -6.382 -3.124 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.222 -6.684 -1.589 1.00 0.00 H new ATOM 170 N LEU A 13 -5.288 -2.145 -0.440 1.00 0.00 N ATOM 171 CA LEU A 13 -6.185 -1.137 -1.001 1.00 0.00 C ATOM 172 C LEU A 13 -5.967 0.203 -0.325 1.00 0.00 C ATOM 173 O LEU A 13 -6.910 0.892 -0.012 1.00 0.00 O ATOM 174 CB LEU A 13 -7.642 -1.580 -0.794 1.00 0.00 C ATOM 175 CG LEU A 13 -7.922 -2.832 -1.640 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.042 -3.662 -0.996 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.364 -2.411 -3.044 1.00 0.00 C ATOM 0 H LEU A 13 -5.703 -2.794 0.229 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.975 -1.033 -2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.823 -1.792 0.260 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.321 -0.777 -1.078 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.012 -3.430 -1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.234 -4.547 -1.602 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.739 -3.967 0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.950 -3.062 -0.933 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.563 -3.299 -3.644 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.270 -1.809 -2.975 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.574 -1.825 -3.514 1.00 0.00 H new ATOM 189 N CYS A 14 -4.719 0.543 -0.105 1.00 0.00 N ATOM 190 CA CYS A 14 -4.416 1.869 0.517 1.00 0.00 C ATOM 191 C CYS A 14 -3.695 2.763 -0.481 1.00 0.00 C ATOM 192 O CYS A 14 -3.753 2.539 -1.669 1.00 0.00 O ATOM 193 CB CYS A 14 -3.469 1.659 1.683 1.00 0.00 C ATOM 194 SG CYS A 14 -1.858 0.969 1.289 1.00 0.00 S ATOM 0 H CYS A 14 -3.907 -0.033 -0.326 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.353 2.327 0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.318 2.619 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.955 1.002 2.404 1.00 0.00 H new ATOM 199 N LEU A 15 -3.021 3.764 0.040 1.00 0.00 N ATOM 200 CA LEU A 15 -2.227 4.679 -0.843 1.00 0.00 C ATOM 201 C LEU A 15 -0.788 4.739 -0.386 1.00 0.00 C ATOM 202 O LEU A 15 -0.513 4.923 0.784 1.00 0.00 O ATOM 203 CB LEU A 15 -2.789 6.088 -0.788 1.00 0.00 C ATOM 204 CG LEU A 15 -4.247 6.069 -1.193 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.996 7.068 -0.335 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.357 6.454 -2.661 1.00 0.00 C ATOM 0 H LEU A 15 -2.987 3.986 1.035 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.284 4.288 -1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.686 6.492 0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.225 6.742 -1.453 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.673 5.076 -1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.050 7.068 -0.613 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.898 6.792 0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.580 8.064 -0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.404 6.443 -2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.948 7.454 -2.807 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.798 5.741 -3.267 1.00 0.00 H new ATOM 218 N CYS A 16 0.098 4.610 -1.324 1.00 0.00 N ATOM 219 CA CYS A 16 1.566 4.678 -0.963 1.00 0.00 C ATOM 220 C CYS A 16 2.194 5.937 -1.541 1.00 0.00 C ATOM 221 O CYS A 16 2.462 6.879 -0.822 1.00 0.00 O ATOM 222 CB CYS A 16 2.286 3.447 -1.491 1.00 0.00 C ATOM 223 SG CYS A 16 2.302 1.994 -0.400 1.00 0.00 S ATOM 0 H CYS A 16 -0.107 4.463 -2.312 1.00 0.00 H new ATOM 0 HA CYS A 16 1.660 4.708 0.123 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.825 3.160 -2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.318 3.722 -1.710 1.00 0.00 H new ATOM 228 N GLU A 17 2.416 5.944 -2.821 1.00 0.00 N ATOM 229 CA GLU A 17 2.969 7.176 -3.432 1.00 0.00 C ATOM 230 C GLU A 17 1.828 8.174 -3.585 1.00 0.00 C ATOM 231 O GLU A 17 0.801 7.849 -4.160 1.00 0.00 O ATOM 232 CB GLU A 17 3.568 6.852 -4.802 1.00 0.00 C ATOM 233 CG GLU A 17 4.463 5.603 -4.683 1.00 0.00 C ATOM 234 CD GLU A 17 3.664 4.336 -5.037 1.00 0.00 C ATOM 235 OE1 GLU A 17 2.858 4.430 -5.949 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.917 3.339 -4.378 1.00 0.00 O ATOM 0 H GLU A 17 2.243 5.167 -3.459 1.00 0.00 H new ATOM 0 HA GLU A 17 3.756 7.594 -2.804 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.773 6.676 -5.527 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.151 7.698 -5.166 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.321 5.698 -5.349 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.854 5.523 -3.669 1.00 0.00 H new ATOM 243 N GLY A 18 2.026 9.359 -3.042 1.00 0.00 N ATOM 244 CA GLY A 18 0.938 10.394 -3.069 1.00 0.00 C ATOM 245 C GLY A 18 -0.587 10.193 -3.099 1.00 0.00 C ATOM 246 O GLY A 18 -1.257 10.432 -2.114 1.00 0.00 O ATOM 0 H GLY A 18 2.890 9.651 -2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.121 11.015 -2.192 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.156 11.006 -3.944 1.00 0.00 H new ATOM 250 N SER A 19 -1.106 9.763 -4.228 1.00 0.00 N ATOM 251 CA SER A 19 -2.565 9.494 -4.306 1.00 0.00 C ATOM 252 C SER A 19 -2.821 8.216 -5.055 1.00 0.00 C ATOM 253 O SER A 19 -3.943 7.792 -5.245 1.00 0.00 O ATOM 254 CB SER A 19 -3.217 10.627 -5.040 1.00 0.00 C ATOM 255 OG SER A 19 -3.852 10.006 -6.149 1.00 0.00 O ATOM 0 H SER A 19 -0.582 9.591 -5.086 1.00 0.00 H new ATOM 0 HA SER A 19 -2.971 9.401 -3.299 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.937 11.148 -4.409 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.484 11.366 -5.364 1.00 0.00 H new ATOM 0 HG SER A 19 -4.481 9.326 -5.828 1.00 0.00 H new ATOM 261 N ASN A 20 -1.769 7.644 -5.450 1.00 0.00 N ATOM 262 CA ASN A 20 -1.849 6.368 -6.211 1.00 0.00 C ATOM 263 C ASN A 20 -2.059 5.192 -5.260 1.00 0.00 C ATOM 264 O ASN A 20 -1.329 5.024 -4.293 1.00 0.00 O ATOM 265 CB ASN A 20 -0.543 6.163 -6.978 1.00 0.00 C ATOM 266 CG ASN A 20 -0.374 7.289 -8.000 1.00 0.00 C ATOM 267 OD1 ASN A 20 0.558 8.066 -7.935 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.251 7.413 -8.957 1.00 0.00 N ATOM 0 H ASN A 20 -0.824 7.992 -5.288 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.691 6.419 -6.902 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.300 6.154 -6.287 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.552 5.197 -7.483 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.152 8.159 -9.646 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.036 6.764 -9.017 1.00 0.00 H new ATOM 275 N VAL A 21 -3.057 4.402 -5.548 1.00 0.00 N ATOM 276 CA VAL A 21 -3.326 3.236 -4.686 1.00 0.00 C ATOM 277 C VAL A 21 -2.240 2.201 -4.865 1.00 0.00 C ATOM 278 O VAL A 21 -1.666 2.083 -5.931 1.00 0.00 O ATOM 279 CB VAL A 21 -4.691 2.632 -5.056 1.00 0.00 C ATOM 280 CG1 VAL A 21 -4.696 1.117 -4.801 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.792 3.268 -4.202 1.00 0.00 C ATOM 0 H VAL A 21 -3.690 4.519 -6.340 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.341 3.553 -3.643 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.872 2.827 -6.113 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.670 0.706 -5.068 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.924 0.643 -5.407 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.498 0.925 -3.746 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.756 2.835 -4.470 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.590 3.079 -3.148 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.815 4.343 -4.380 1.00 0.00 H new ATOM 291 N CYS A 22 -1.972 1.474 -3.820 1.00 0.00 N ATOM 292 CA CYS A 22 -0.931 0.412 -3.926 1.00 0.00 C ATOM 293 C CYS A 22 -1.416 -0.881 -3.291 1.00 0.00 C ATOM 294 O CYS A 22 -1.388 -1.034 -2.087 1.00 0.00 O ATOM 295 CB CYS A 22 0.315 0.866 -3.205 1.00 0.00 C ATOM 296 SG CYS A 22 1.776 1.260 -4.213 1.00 0.00 S ATOM 0 H CYS A 22 -2.420 1.564 -2.908 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.722 0.235 -4.981 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.061 1.751 -2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.596 0.086 -2.497 1.00 0.00 H new ATOM 301 N GLY A 23 -1.840 -1.793 -4.110 1.00 0.00 N ATOM 302 CA GLY A 23 -2.316 -3.082 -3.563 1.00 0.00 C ATOM 303 C GLY A 23 -3.131 -4.207 -4.192 1.00 0.00 C ATOM 304 O GLY A 23 -2.712 -5.343 -4.194 1.00 0.00 O ATOM 0 H GLY A 23 -1.877 -1.703 -5.125 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.409 -3.574 -3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.888 -2.801 -2.679 1.00 0.00 H new ATOM 308 N GLN A 24 -4.282 -3.882 -4.710 1.00 0.00 N ATOM 309 CA GLN A 24 -5.126 -4.942 -5.291 1.00 0.00 C ATOM 310 C GLN A 24 -4.333 -5.779 -6.281 1.00 0.00 C ATOM 311 O GLN A 24 -3.863 -5.286 -7.286 1.00 0.00 O ATOM 312 CB GLN A 24 -6.322 -4.300 -5.988 1.00 0.00 C ATOM 313 CG GLN A 24 -7.176 -5.394 -6.618 1.00 0.00 C ATOM 314 CD GLN A 24 -8.620 -4.905 -6.740 1.00 0.00 C ATOM 315 OE1 GLN A 24 -9.220 -4.460 -5.782 1.00 0.00 O ATOM 316 NE2 GLN A 24 -9.214 -4.970 -7.900 1.00 0.00 N ATOM 0 H GLN A 24 -4.665 -2.938 -4.753 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.473 -5.600 -4.494 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.912 -3.727 -5.272 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.982 -3.601 -6.752 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.785 -5.655 -7.601 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.137 -6.297 -6.009 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.715 -5.343 -8.708 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.177 -4.648 -7.999 1.00 0.00 H new ATOM 325 N GLY A 25 -4.207 -7.040 -5.972 1.00 0.00 N ATOM 326 CA GLY A 25 -3.423 -7.934 -6.856 1.00 0.00 C ATOM 327 C GLY A 25 -1.935 -7.755 -6.569 1.00 0.00 C ATOM 328 O GLY A 25 -1.136 -8.626 -6.855 1.00 0.00 O ATOM 0 H GLY A 25 -4.613 -7.485 -5.148 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.714 -8.972 -6.692 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.633 -7.705 -7.901 1.00 0.00 H new ATOM 332 N ASN A 26 -1.597 -6.618 -6.008 1.00 0.00 N ATOM 333 CA ASN A 26 -0.195 -6.334 -5.693 1.00 0.00 C ATOM 334 C ASN A 26 -0.031 -6.106 -4.176 1.00 0.00 C ATOM 335 O ASN A 26 -0.849 -6.531 -3.387 1.00 0.00 O ATOM 336 CB ASN A 26 0.174 -5.077 -6.463 1.00 0.00 C ATOM 337 CG ASN A 26 -1.043 -4.586 -7.250 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.624 -5.310 -8.034 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.455 -3.360 -7.082 1.00 0.00 N ATOM 0 H ASN A 26 -2.253 -5.878 -5.759 1.00 0.00 H new ATOM 0 HA ASN A 26 0.452 -7.166 -5.971 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.512 -4.302 -5.775 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.001 -5.283 -7.142 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.259 -3.016 -7.607 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.973 -2.745 -6.426 1.00 0.00 H new ATOM 346 N LYS A 27 1.027 -5.451 -3.815 1.00 0.00 N ATOM 347 CA LYS A 27 1.290 -5.172 -2.368 1.00 0.00 C ATOM 348 C LYS A 27 2.227 -3.984 -2.239 1.00 0.00 C ATOM 349 O LYS A 27 2.885 -3.613 -3.192 1.00 0.00 O ATOM 350 CB LYS A 27 1.985 -6.404 -1.744 1.00 0.00 C ATOM 351 CG LYS A 27 2.552 -6.049 -0.349 1.00 0.00 C ATOM 352 CD LYS A 27 3.050 -7.316 0.345 1.00 0.00 C ATOM 353 CE LYS A 27 4.225 -6.949 1.252 1.00 0.00 C ATOM 354 NZ LYS A 27 4.584 -8.096 2.138 1.00 0.00 N ATOM 0 H LYS A 27 1.732 -5.090 -4.458 1.00 0.00 H new ATOM 0 HA LYS A 27 0.348 -4.960 -1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.275 -7.226 -1.657 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.790 -6.745 -2.395 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.368 -5.334 -0.449 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.782 -5.571 0.256 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.248 -7.767 0.930 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.360 -8.055 -0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.086 -6.668 0.645 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.966 -6.081 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.384 -7.828 2.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.767 -8.346 2.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.852 -8.914 1.555 1.00 0.00 H new ATOM 368 N CYS A 28 2.265 -3.404 -1.066 1.00 0.00 N ATOM 369 CA CYS A 28 3.248 -2.320 -0.823 1.00 0.00 C ATOM 370 C CYS A 28 4.127 -2.628 0.328 1.00 0.00 C ATOM 371 O CYS A 28 3.930 -3.556 1.082 1.00 0.00 O ATOM 372 CB CYS A 28 2.576 -0.997 -0.498 1.00 0.00 C ATOM 373 SG CYS A 28 2.953 0.449 -1.530 1.00 0.00 S ATOM 0 H CYS A 28 1.662 -3.635 -0.277 1.00 0.00 H new ATOM 0 HA CYS A 28 3.820 -2.244 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.498 -1.156 -0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.827 -0.743 0.532 1.00 0.00 H new ATOM 378 N ILE A 29 5.091 -1.837 0.399 1.00 0.00 N ATOM 379 CA ILE A 29 6.031 -1.879 1.544 1.00 0.00 C ATOM 380 C ILE A 29 6.457 -0.457 1.882 1.00 0.00 C ATOM 381 O ILE A 29 6.849 0.294 1.011 1.00 0.00 O ATOM 382 CB ILE A 29 7.251 -2.702 1.172 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.888 -4.204 1.107 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.360 -2.469 2.199 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.443 -4.745 2.481 1.00 0.00 C ATOM 0 H ILE A 29 5.302 -1.124 -0.300 1.00 0.00 H new ATOM 0 HA ILE A 29 5.544 -2.334 2.406 1.00 0.00 H new ATOM 0 HB ILE A 29 7.603 -2.391 0.189 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.089 -4.354 0.381 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.749 -4.771 0.754 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.235 -3.061 1.930 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.627 -1.412 2.213 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.010 -2.768 3.187 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.197 -5.803 2.393 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.252 -4.619 3.201 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.565 -4.195 2.822 1.00 0.00 H new ATOM 397 N LEU A 30 6.373 -0.103 3.134 1.00 0.00 N ATOM 398 CA LEU A 30 6.775 1.283 3.504 1.00 0.00 C ATOM 399 C LEU A 30 8.292 1.395 3.533 1.00 0.00 C ATOM 400 O LEU A 30 8.964 0.629 4.195 1.00 0.00 O ATOM 401 CB LEU A 30 6.244 1.628 4.911 1.00 0.00 C ATOM 402 CG LEU A 30 4.741 2.002 4.894 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.365 2.531 6.271 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.439 3.099 3.865 1.00 0.00 C ATOM 0 H LEU A 30 6.052 -0.695 3.900 1.00 0.00 H new ATOM 0 HA LEU A 30 6.360 1.968 2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.397 0.777 5.574 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.819 2.459 5.321 1.00 0.00 H new ATOM 0 HG LEU A 30 4.170 1.112 4.629 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.309 2.801 6.281 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.550 1.761 7.020 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.966 3.411 6.499 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.375 3.333 3.884 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.012 3.994 4.109 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.716 2.751 2.870 1.00 0.00 H new ATOM 490 N ASN A 37 8.067 4.849 0.380 1.00 0.00 N ATOM 491 CA ASN A 37 7.044 3.810 0.098 1.00 0.00 C ATOM 492 C ASN A 37 7.405 3.063 -1.198 1.00 0.00 C ATOM 493 O ASN A 37 8.198 3.538 -1.986 1.00 0.00 O ATOM 494 CB ASN A 37 5.692 4.502 -0.099 1.00 0.00 C ATOM 495 CG ASN A 37 5.508 5.603 0.949 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.654 5.383 2.130 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.177 6.802 0.554 1.00 0.00 N ATOM 0 HA ASN A 37 7.001 3.103 0.927 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.635 4.929 -1.100 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.886 3.773 -0.017 1.00 0.00 H new ATOM 0 HD21 ASN A 37 5.043 7.546 1.239 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.052 6.995 -0.440 1.00 0.00 H new ATOM 504 N GLN A 38 6.816 1.912 -1.393 1.00 0.00 N ATOM 505 CA GLN A 38 7.090 1.156 -2.640 1.00 0.00 C ATOM 506 C GLN A 38 5.989 0.131 -2.896 1.00 0.00 C ATOM 507 O GLN A 38 5.440 -0.433 -1.973 1.00 0.00 O ATOM 508 CB GLN A 38 8.431 0.428 -2.527 1.00 0.00 C ATOM 509 CG GLN A 38 8.559 -0.571 -3.688 1.00 0.00 C ATOM 510 CD GLN A 38 10.011 -1.050 -3.785 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.913 -0.447 -3.238 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.277 -2.133 -4.465 1.00 0.00 N ATOM 0 H GLN A 38 6.163 1.470 -0.746 1.00 0.00 H new ATOM 0 HA GLN A 38 7.123 1.864 -3.468 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.252 1.145 -2.555 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.496 -0.094 -1.572 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.894 -1.420 -3.528 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.256 -0.100 -4.623 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.524 -2.643 -4.926 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.238 -2.468 -4.535 1.00 0.00 H new ATOM 521 N CYS A 39 5.716 -0.107 -4.150 1.00 0.00 N ATOM 522 CA CYS A 39 4.649 -1.085 -4.505 1.00 0.00 C ATOM 523 C CYS A 39 5.220 -2.426 -4.974 1.00 0.00 C ATOM 524 O CYS A 39 5.761 -2.521 -6.060 1.00 0.00 O ATOM 525 CB CYS A 39 3.813 -0.507 -5.635 1.00 0.00 C ATOM 526 SG CYS A 39 2.021 -0.358 -5.382 1.00 0.00 S ATOM 0 H CYS A 39 6.185 0.332 -4.942 1.00 0.00 H new ATOM 0 HA CYS A 39 4.054 -1.262 -3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.201 0.486 -5.863 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.975 -1.124 -6.519 1.00 0.00 H new ATOM 531 N VAL A 40 5.102 -3.433 -4.140 1.00 0.00 N ATOM 532 CA VAL A 40 5.538 -4.806 -4.594 1.00 0.00 C ATOM 533 C VAL A 40 4.333 -5.640 -5.015 1.00 0.00 C ATOM 534 O VAL A 40 3.302 -5.613 -4.404 1.00 0.00 O ATOM 535 CB VAL A 40 6.294 -5.524 -3.487 1.00 0.00 C ATOM 536 CG1 VAL A 40 5.823 -5.003 -2.145 1.00 0.00 C ATOM 537 CG2 VAL A 40 6.045 -7.044 -3.545 1.00 0.00 C ATOM 0 H VAL A 40 4.735 -3.375 -3.190 1.00 0.00 H new ATOM 0 HA VAL A 40 6.200 -4.681 -5.451 1.00 0.00 H new ATOM 0 HB VAL A 40 7.360 -5.337 -3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.361 -5.514 -1.347 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.014 -3.932 -2.083 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.754 -5.188 -2.038 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.597 -7.534 -2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 40 4.980 -7.243 -3.427 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.382 -7.431 -4.506 1.00 0.00 H new ATOM 547 N THR A 41 4.544 -6.377 -6.039 1.00 0.00 N ATOM 548 CA THR A 41 3.472 -7.226 -6.625 1.00 0.00 C ATOM 549 C THR A 41 3.235 -8.523 -5.846 1.00 0.00 C ATOM 550 O THR A 41 3.158 -9.588 -6.426 1.00 0.00 O ATOM 551 CB THR A 41 3.891 -7.590 -8.029 1.00 0.00 C ATOM 552 OG1 THR A 41 2.807 -8.339 -8.565 1.00 0.00 O ATOM 553 CG2 THR A 41 5.065 -8.553 -7.983 1.00 0.00 C ATOM 0 H THR A 41 5.441 -6.438 -6.521 1.00 0.00 H new ATOM 0 HA THR A 41 2.543 -6.656 -6.595 1.00 0.00 H new ATOM 0 HB THR A 41 4.150 -6.696 -8.596 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.755 -9.208 -8.115 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.363 -8.812 -8.999 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.902 -8.082 -7.468 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.773 -9.457 -7.449 1.00 0.00 H new ATOM 561 N GLY A 42 3.131 -8.406 -4.569 1.00 0.00 N ATOM 562 CA GLY A 42 2.856 -9.626 -3.731 1.00 0.00 C ATOM 563 C GLY A 42 1.677 -9.976 -2.808 1.00 0.00 C ATOM 564 O GLY A 42 0.536 -9.957 -3.226 1.00 0.00 O ATOM 0 H GLY A 42 3.221 -7.531 -4.052 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.895 -10.453 -4.440 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.733 -9.714 -3.090 1.00 0.00 H new ATOM 568 N GLU A 43 1.974 -10.285 -1.570 1.00 0.00 N ATOM 569 CA GLU A 43 0.877 -10.670 -0.624 1.00 0.00 C ATOM 570 C GLU A 43 0.454 -9.482 0.248 1.00 0.00 C ATOM 571 O GLU A 43 0.750 -9.442 1.425 1.00 0.00 O ATOM 572 CB GLU A 43 1.384 -11.796 0.282 1.00 0.00 C ATOM 573 CG GLU A 43 1.190 -13.143 -0.417 1.00 0.00 C ATOM 574 CD GLU A 43 1.625 -14.266 0.525 1.00 0.00 C ATOM 575 OE1 GLU A 43 2.804 -14.287 0.836 1.00 0.00 O ATOM 576 OE2 GLU A 43 0.752 -15.042 0.880 1.00 0.00 O ATOM 0 H GLU A 43 2.915 -10.288 -1.176 1.00 0.00 H new ATOM 0 HA GLU A 43 0.014 -10.995 -1.204 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.438 -11.643 0.514 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.845 -11.785 1.229 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.145 -13.273 -0.699 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.775 -13.177 -1.336 1.00 0.00 H new ATOM 583 N GLY A 44 -0.244 -8.548 -0.344 1.00 0.00 N ATOM 584 CA GLY A 44 -0.685 -7.354 0.439 1.00 0.00 C ATOM 585 C GLY A 44 -2.078 -7.577 1.035 1.00 0.00 C ATOM 586 O GLY A 44 -2.784 -8.486 0.641 1.00 0.00 O ATOM 0 H GLY A 44 -0.526 -8.558 -1.324 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.029 -7.154 1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.697 -6.475 -0.206 1.00 0.00 H new ATOM 590 N THR A 45 -2.437 -6.736 1.977 1.00 0.00 N ATOM 591 CA THR A 45 -3.780 -6.864 2.627 1.00 0.00 C ATOM 592 C THR A 45 -4.499 -5.485 2.622 1.00 0.00 C ATOM 593 O THR A 45 -3.852 -4.460 2.694 1.00 0.00 O ATOM 594 CB THR A 45 -3.555 -7.340 4.074 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.590 -8.277 4.326 1.00 0.00 O ATOM 596 CG2 THR A 45 -3.773 -6.220 5.104 1.00 0.00 C ATOM 0 H THR A 45 -1.860 -5.969 2.322 1.00 0.00 H new ATOM 0 HA THR A 45 -4.404 -7.576 2.087 1.00 0.00 H new ATOM 0 HB THR A 45 -2.537 -7.718 4.166 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.503 -8.623 5.239 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.601 -6.610 6.107 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.077 -5.405 4.908 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.796 -5.850 5.028 1.00 0.00 H new ATOM 604 N PRO A 46 -5.831 -5.483 2.534 1.00 0.00 N ATOM 605 CA PRO A 46 -6.601 -4.228 2.572 1.00 0.00 C ATOM 606 C PRO A 46 -6.231 -3.392 3.795 1.00 0.00 C ATOM 607 O PRO A 46 -5.219 -3.621 4.427 1.00 0.00 O ATOM 608 CB PRO A 46 -8.070 -4.673 2.675 1.00 0.00 C ATOM 609 CG PRO A 46 -8.098 -6.225 2.545 1.00 0.00 C ATOM 610 CD PRO A 46 -6.650 -6.702 2.413 1.00 0.00 C ATOM 0 HA PRO A 46 -6.404 -3.610 1.696 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.500 -4.360 3.626 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.667 -4.211 1.888 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.572 -6.674 3.418 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.682 -6.526 1.675 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.400 -7.423 3.191 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.483 -7.195 1.455 1.00 0.00 H new ATOM 618 N GLU A 47 -7.067 -2.437 4.098 1.00 0.00 N ATOM 619 CA GLU A 47 -6.837 -1.595 5.277 1.00 0.00 C ATOM 620 C GLU A 47 -8.178 -1.387 6.019 1.00 0.00 C ATOM 621 O GLU A 47 -8.749 -0.316 5.990 1.00 0.00 O ATOM 622 CB GLU A 47 -6.278 -0.240 4.815 1.00 0.00 C ATOM 623 CG GLU A 47 -5.976 0.611 6.039 1.00 0.00 C ATOM 624 CD GLU A 47 -5.053 1.764 5.644 1.00 0.00 C ATOM 625 OE1 GLU A 47 -5.296 2.312 4.582 1.00 0.00 O ATOM 626 OE2 GLU A 47 -4.155 2.031 6.427 1.00 0.00 O ATOM 0 H GLU A 47 -7.906 -2.211 3.564 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.125 -2.072 5.951 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.373 -0.387 4.225 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.999 0.266 4.173 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.902 1.001 6.461 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.505 0.002 6.811 1.00 0.00 H new