USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 254 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 27 THR OG1 : rot 119:sc= 1.13 USER MOD Set 1.2: A 30 TYR OH : rot 30:sc= 0.413 USER MOD Single : A 1 GLN : amide:sc= -2.64 K(o=-2.6,f=-4.6!) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.85! C(o=-3.1!,f=-1.8!) USER MOD Single : A 6 GLN : amide:sc= -0.459 K(o=-0.46,f=-4.7!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0.02) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0.198 X(o=0.2,f=0) USER MOD Single : A 19 SER OG : rot 150:sc= -2.16! USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 GLN : amide:sc= -1.43! C(o=-1.4!,f=-4.8!) USER MOD Single : A 39 SER OG : rot -122:sc= 1.79 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -5.194 -0.284 10.690 1.00 0.00 N ATOM 2 CA GLN A 1 -5.291 0.078 9.253 1.00 0.00 C ATOM 3 C GLN A 1 -5.459 1.587 9.090 1.00 0.00 C ATOM 4 O GLN A 1 -6.099 2.242 9.918 1.00 0.00 O ATOM 5 CB GLN A 1 -6.475 -0.653 8.605 1.00 0.00 C ATOM 6 CG GLN A 1 -6.288 -0.951 7.124 1.00 0.00 C ATOM 7 CD GLN A 1 -7.514 -1.592 6.504 1.00 0.00 C ATOM 8 OE1 GLN A 1 -7.652 -2.815 6.497 1.00 0.00 O ATOM 9 NE2 GLN A 1 -8.413 -0.766 5.981 1.00 0.00 N ATOM 0 H1 GLN A 1 -5.080 -1.314 10.782 1.00 0.00 H new ATOM 0 H2 GLN A 1 -4.373 0.194 11.114 1.00 0.00 H new ATOM 0 H3 GLN A 1 -6.060 0.014 11.182 1.00 0.00 H new ATOM 0 HA GLN A 1 -4.369 -0.225 8.757 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.643 -1.591 9.135 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -7.374 -0.050 8.732 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -6.059 -0.025 6.596 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -5.431 -1.612 6.995 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -8.257 0.242 6.009 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -9.259 -1.139 5.551 1.00 0.00 H new ATOM 20 N ASN A 2 -4.876 2.122 8.014 1.00 0.00 N ATOM 21 CA ASN A 2 -4.953 3.554 7.712 1.00 0.00 C ATOM 22 C ASN A 2 -5.491 3.793 6.310 1.00 0.00 C ATOM 23 O ASN A 2 -6.138 4.813 6.053 1.00 0.00 O ATOM 24 CB ASN A 2 -3.574 4.218 7.838 1.00 0.00 C ATOM 25 CG ASN A 2 -3.118 4.342 9.279 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.475 3.298 9.789 1.00 0.00 O flip ATOM 27 ND2 ASN A 2 -3.344 5.364 9.928 1.00 0.00 N flip ATOM 0 H ASN A 2 -4.342 1.581 7.334 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.636 3.997 8.437 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.842 3.637 7.278 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.609 5.209 7.385 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.842 6.143 9.496 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.034 5.432 10.897 1.00 0.00 H new ATOM 34 N CYS A 3 -5.219 2.841 5.406 1.00 0.00 N ATOM 35 CA CYS A 3 -5.630 2.947 4.002 1.00 0.00 C ATOM 36 C CYS A 3 -5.494 1.603 3.277 1.00 0.00 C ATOM 37 O CYS A 3 -4.931 0.645 3.818 1.00 0.00 O ATOM 38 CB CYS A 3 -4.769 4.036 3.328 1.00 0.00 C ATOM 39 SG CYS A 3 -4.455 3.837 1.544 1.00 0.00 S ATOM 0 H CYS A 3 -4.712 1.984 5.626 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.683 3.223 3.948 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.255 4.999 3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.808 4.077 3.841 1.00 0.00 H new ATOM 44 N GLY A 4 -6.019 1.556 2.045 1.00 0.00 N ATOM 45 CA GLY A 4 -5.962 0.354 1.233 1.00 0.00 C ATOM 46 C GLY A 4 -7.336 -0.104 0.780 1.00 0.00 C ATOM 47 O GLY A 4 -8.312 0.644 0.903 1.00 0.00 O ATOM 0 H GLY A 4 -6.487 2.344 1.597 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.337 0.538 0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.486 -0.444 1.803 1.00 0.00 H new ATOM 51 N ARG A 5 -7.413 -1.333 0.253 1.00 0.00 N ATOM 52 CA ARG A 5 -8.676 -1.893 -0.225 1.00 0.00 C ATOM 53 C ARG A 5 -9.392 -2.670 0.894 1.00 0.00 C ATOM 54 O ARG A 5 -9.569 -3.893 0.826 1.00 0.00 O ATOM 55 CB ARG A 5 -8.437 -2.773 -1.459 1.00 0.00 C ATOM 56 CG ARG A 5 -9.650 -2.871 -2.369 1.00 0.00 C ATOM 57 CD ARG A 5 -9.349 -3.677 -3.622 1.00 0.00 C ATOM 58 NE ARG A 5 -10.510 -3.761 -4.514 1.00 0.00 N ATOM 59 CZ ARG A 5 -10.477 -4.234 -5.769 1.00 0.00 C ATOM 60 NH1 ARG A 5 -9.343 -4.676 -6.309 1.00 0.00 N ATOM 61 NH2 ARG A 5 -11.591 -4.262 -6.487 1.00 0.00 N ATOM 0 H ARG A 5 -6.612 -1.956 0.148 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.330 -1.073 -0.520 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.597 -2.372 -2.026 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.153 -3.774 -1.134 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.475 -3.334 -1.828 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.976 -1.870 -2.650 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.515 -3.221 -4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.035 -4.682 -3.340 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.408 -3.436 -4.154 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.479 -4.659 -5.767 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.338 -5.032 -7.265 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.466 -3.925 -6.085 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.573 -4.620 -7.442 1.00 0.00 H new ATOM 75 N GLN A 6 -9.795 -1.919 1.924 1.00 0.00 N ATOM 76 CA GLN A 6 -10.503 -2.460 3.099 1.00 0.00 C ATOM 77 C GLN A 6 -11.281 -1.358 3.815 1.00 0.00 C ATOM 78 O GLN A 6 -12.376 -1.593 4.333 1.00 0.00 O ATOM 79 CB GLN A 6 -9.528 -3.122 4.087 1.00 0.00 C ATOM 80 CG GLN A 6 -9.207 -4.570 3.753 1.00 0.00 C ATOM 81 CD GLN A 6 -8.245 -5.199 4.742 1.00 0.00 C ATOM 82 OE1 GLN A 6 -7.030 -5.153 4.558 1.00 0.00 O ATOM 83 NE2 GLN A 6 -8.788 -5.792 5.800 1.00 0.00 N ATOM 0 H GLN A 6 -9.640 -0.912 1.970 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.199 -3.217 2.737 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.601 -2.549 4.107 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.953 -3.076 5.089 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.131 -5.148 3.734 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.778 -4.621 2.752 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.802 -5.806 5.912 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.191 -6.233 6.500 1.00 0.00 H new ATOM 92 N ALA A 7 -10.693 -0.159 3.831 1.00 0.00 N ATOM 93 CA ALA A 7 -11.295 1.015 4.471 1.00 0.00 C ATOM 94 C ALA A 7 -12.116 1.838 3.480 1.00 0.00 C ATOM 95 O ALA A 7 -13.056 2.539 3.869 1.00 0.00 O ATOM 96 CB ALA A 7 -10.208 1.883 5.088 1.00 0.00 C ATOM 0 H ALA A 7 -9.787 0.026 3.401 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.969 0.661 5.251 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.662 2.753 5.562 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.663 1.307 5.835 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.519 2.212 4.310 1.00 0.00 H new ATOM 102 N GLY A 8 -11.744 1.739 2.204 1.00 0.00 N ATOM 103 CA GLY A 8 -12.420 2.472 1.145 1.00 0.00 C ATOM 104 C GLY A 8 -11.442 3.154 0.205 1.00 0.00 C ATOM 105 O GLY A 8 -11.760 4.192 -0.382 1.00 0.00 O ATOM 0 H GLY A 8 -10.973 1.154 1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.050 1.788 0.577 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.079 3.220 1.586 1.00 0.00 H new ATOM 109 N ASN A 9 -10.238 2.557 0.067 1.00 0.00 N ATOM 110 CA ASN A 9 -9.154 3.072 -0.799 1.00 0.00 C ATOM 111 C ASN A 9 -8.770 4.521 -0.439 1.00 0.00 C ATOM 112 O ASN A 9 -8.755 5.415 -1.295 1.00 0.00 O ATOM 113 CB ASN A 9 -9.534 2.943 -2.291 1.00 0.00 C ATOM 114 CG ASN A 9 -8.322 2.849 -3.202 1.00 0.00 C ATOM 115 OD1 ASN A 9 -7.806 3.861 -3.676 1.00 0.00 O ATOM 116 ND2 ASN A 9 -7.863 1.628 -3.453 1.00 0.00 N ATOM 0 H ASN A 9 -9.989 1.698 0.557 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.272 2.457 -0.621 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.155 2.058 -2.428 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -10.137 3.803 -2.583 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.053 1.503 -4.059 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.321 0.816 -3.039 1.00 0.00 H new ATOM 123 N ARG A 10 -8.459 4.730 0.847 1.00 0.00 N ATOM 124 CA ARG A 10 -8.049 6.048 1.354 1.00 0.00 C ATOM 125 C ARG A 10 -6.567 6.309 1.016 1.00 0.00 C ATOM 126 O ARG A 10 -6.026 5.675 0.105 1.00 0.00 O ATOM 127 CB ARG A 10 -8.299 6.130 2.871 1.00 0.00 C ATOM 128 CG ARG A 10 -9.771 6.216 3.250 1.00 0.00 C ATOM 129 CD ARG A 10 -9.952 6.329 4.756 1.00 0.00 C ATOM 130 NE ARG A 10 -11.367 6.429 5.133 1.00 0.00 N ATOM 131 CZ ARG A 10 -11.810 6.687 6.372 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.962 6.877 7.381 1.00 0.00 N ATOM 133 NH2 ARG A 10 -13.114 6.755 6.600 1.00 0.00 N ATOM 0 H ARG A 10 -8.484 4.000 1.559 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.646 6.821 0.870 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.861 5.254 3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.780 7.002 3.268 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.224 7.079 2.762 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.294 5.332 2.885 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.508 5.460 5.241 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.417 7.206 5.121 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.063 6.292 4.400 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.956 6.827 7.218 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.318 7.072 8.317 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.774 6.611 5.835 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.458 6.951 7.540 1.00 0.00 H new ATOM 147 N ALA A 11 -5.924 7.255 1.722 1.00 0.00 N ATOM 148 CA ALA A 11 -4.515 7.574 1.484 1.00 0.00 C ATOM 149 C ALA A 11 -3.756 7.766 2.792 1.00 0.00 C ATOM 150 O ALA A 11 -4.273 8.375 3.733 1.00 0.00 O ATOM 151 CB ALA A 11 -4.386 8.816 0.615 1.00 0.00 C ATOM 0 H ALA A 11 -6.361 7.808 2.459 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.072 6.728 0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.331 9.036 0.450 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.875 8.642 -0.344 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.859 9.661 1.115 1.00 0.00 H new ATOM 157 N CYS A 12 -2.525 7.240 2.838 1.00 0.00 N ATOM 158 CA CYS A 12 -1.669 7.352 4.019 1.00 0.00 C ATOM 159 C CYS A 12 -0.659 8.491 3.851 1.00 0.00 C ATOM 160 O CYS A 12 0.261 8.406 3.028 1.00 0.00 O ATOM 161 CB CYS A 12 -0.941 6.028 4.270 1.00 0.00 C ATOM 162 SG CYS A 12 -1.993 4.713 4.964 1.00 0.00 S ATOM 0 H CYS A 12 -2.100 6.730 2.063 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.298 7.578 4.880 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.515 5.678 3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.109 6.208 4.950 1.00 0.00 H new ATOM 167 N ALA A 13 -0.848 9.563 4.633 1.00 0.00 N ATOM 168 CA ALA A 13 0.033 10.737 4.579 1.00 0.00 C ATOM 169 C ALA A 13 0.385 11.258 5.984 1.00 0.00 C ATOM 170 O ALA A 13 0.749 12.431 6.149 1.00 0.00 O ATOM 171 CB ALA A 13 -0.619 11.835 3.742 1.00 0.00 C ATOM 0 H ALA A 13 -1.605 9.641 5.312 1.00 0.00 H new ATOM 0 HA ALA A 13 0.968 10.434 4.109 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.039 12.703 3.705 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.792 11.467 2.730 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.570 12.119 4.192 1.00 0.00 H new ATOM 177 N ASN A 14 0.302 10.375 6.989 1.00 0.00 N ATOM 178 CA ASN A 14 0.604 10.744 8.375 1.00 0.00 C ATOM 179 C ASN A 14 2.064 10.452 8.728 1.00 0.00 C ATOM 180 O ASN A 14 2.850 11.376 8.957 1.00 0.00 O ATOM 181 CB ASN A 14 -0.349 10.026 9.346 1.00 0.00 C ATOM 182 CG ASN A 14 -1.773 10.543 9.256 1.00 0.00 C ATOM 183 OD1 ASN A 14 -2.152 11.478 9.960 1.00 0.00 O ATOM 184 ND2 ASN A 14 -2.570 9.934 8.385 1.00 0.00 N ATOM 0 H ASN A 14 0.028 9.400 6.866 1.00 0.00 H new ATOM 0 HA ASN A 14 0.452 11.819 8.474 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.341 8.957 9.133 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.015 10.151 10.366 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.538 10.238 8.280 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.214 9.162 7.821 1.00 0.00 H new ATOM 191 N GLN A 15 2.412 9.163 8.768 1.00 0.00 N ATOM 192 CA GLN A 15 3.777 8.713 9.091 1.00 0.00 C ATOM 193 C GLN A 15 4.140 7.441 8.330 1.00 0.00 C ATOM 194 O GLN A 15 5.302 7.236 7.966 1.00 0.00 O ATOM 195 CB GLN A 15 3.931 8.464 10.603 1.00 0.00 C ATOM 196 CG GLN A 15 3.997 9.736 11.445 1.00 0.00 C ATOM 197 CD GLN A 15 5.366 10.394 11.421 1.00 0.00 C ATOM 198 OE1 GLN A 15 6.225 10.096 12.250 1.00 0.00 O ATOM 199 NE2 GLN A 15 5.571 11.294 10.467 1.00 0.00 N ATOM 0 H GLN A 15 1.761 8.401 8.579 1.00 0.00 H new ATOM 0 HA GLN A 15 4.456 9.509 8.787 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.093 7.858 10.947 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.837 7.882 10.773 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.253 10.445 11.081 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.733 9.497 12.475 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.829 11.509 9.801 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.470 11.770 10.400 1.00 0.00 H new ATOM 208 N LEU A 16 3.135 6.598 8.097 1.00 0.00 N ATOM 209 CA LEU A 16 3.315 5.328 7.388 1.00 0.00 C ATOM 210 C LEU A 16 2.759 5.422 5.957 1.00 0.00 C ATOM 211 O LEU A 16 2.376 6.509 5.512 1.00 0.00 O ATOM 212 CB LEU A 16 2.671 4.153 8.184 1.00 0.00 C ATOM 213 CG LEU A 16 1.202 4.324 8.625 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.569 2.967 8.883 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.088 5.184 9.882 1.00 0.00 C ATOM 0 H LEU A 16 2.175 6.774 8.393 1.00 0.00 H new ATOM 0 HA LEU A 16 4.383 5.121 7.312 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.738 3.253 7.572 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.274 3.978 9.075 1.00 0.00 H new ATOM 0 HG LEU A 16 0.675 4.829 7.816 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.467 3.102 9.193 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.600 2.372 7.970 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.120 2.453 9.671 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.039 5.282 10.162 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.638 4.713 10.696 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.505 6.172 9.686 1.00 0.00 H new ATOM 227 N CYS A 17 2.717 4.283 5.241 1.00 0.00 N ATOM 228 CA CYS A 17 2.243 4.259 3.850 1.00 0.00 C ATOM 229 C CYS A 17 1.457 3.001 3.516 1.00 0.00 C ATOM 230 O CYS A 17 1.754 1.913 4.012 1.00 0.00 O ATOM 231 CB CYS A 17 3.427 4.401 2.885 1.00 0.00 C ATOM 232 SG CYS A 17 4.854 3.346 3.307 1.00 0.00 S ATOM 0 H CYS A 17 3.004 3.374 5.603 1.00 0.00 H new ATOM 0 HA CYS A 17 1.564 5.104 3.735 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.093 4.157 1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.749 5.442 2.871 1.00 0.00 H new ATOM 237 N CYS A 18 0.447 3.181 2.659 1.00 0.00 N ATOM 238 CA CYS A 18 -0.421 2.083 2.226 1.00 0.00 C ATOM 239 C CYS A 18 -0.236 1.715 0.753 1.00 0.00 C ATOM 240 O CYS A 18 0.320 2.484 -0.036 1.00 0.00 O ATOM 241 CB CYS A 18 -1.884 2.477 2.456 1.00 0.00 C ATOM 242 SG CYS A 18 -2.431 3.888 1.433 1.00 0.00 S ATOM 0 H CYS A 18 0.210 4.084 2.249 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.146 1.209 2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.520 1.618 2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.023 2.726 3.508 1.00 0.00 H new ATOM 247 N SER A 19 -0.721 0.513 0.417 1.00 0.00 N ATOM 248 CA SER A 19 -0.692 -0.015 -0.950 1.00 0.00 C ATOM 249 C SER A 19 -2.121 -0.374 -1.395 1.00 0.00 C ATOM 250 O SER A 19 -3.076 -0.168 -0.637 1.00 0.00 O ATOM 251 CB SER A 19 0.224 -1.251 -1.036 1.00 0.00 C ATOM 252 OG SER A 19 -0.123 -2.214 -0.054 1.00 0.00 O ATOM 0 H SER A 19 -1.147 -0.123 1.091 1.00 0.00 H new ATOM 0 HA SER A 19 -0.291 0.750 -1.616 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.148 -1.695 -2.028 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.262 -0.948 -0.901 1.00 0.00 H new ATOM 0 HG SER A 19 0.088 -3.111 -0.387 1.00 0.00 H new ATOM 258 N GLN A 20 -2.266 -0.908 -2.619 1.00 0.00 N ATOM 259 CA GLN A 20 -3.578 -1.300 -3.147 1.00 0.00 C ATOM 260 C GLN A 20 -3.920 -2.732 -2.699 1.00 0.00 C ATOM 261 O GLN A 20 -3.811 -3.695 -3.470 1.00 0.00 O ATOM 262 CB GLN A 20 -3.592 -1.171 -4.682 1.00 0.00 C ATOM 263 CG GLN A 20 -4.971 -0.898 -5.267 1.00 0.00 C ATOM 264 CD GLN A 20 -4.949 -0.778 -6.778 1.00 0.00 C ATOM 265 OE1 GLN A 20 -4.770 0.311 -7.324 1.00 0.00 O ATOM 266 NE2 GLN A 20 -5.132 -1.901 -7.464 1.00 0.00 N ATOM 0 H GLN A 20 -1.490 -1.077 -3.259 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.342 -0.632 -2.749 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.918 -0.366 -4.975 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.199 -2.090 -5.117 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.649 -1.702 -4.980 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.368 0.022 -4.839 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.277 -2.782 -6.971 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.128 -1.882 -8.484 1.00 0.00 H new ATOM 275 N TYR A 21 -4.316 -2.853 -1.421 1.00 0.00 N ATOM 276 CA TYR A 21 -4.662 -4.143 -0.810 1.00 0.00 C ATOM 277 C TYR A 21 -5.613 -3.941 0.374 1.00 0.00 C ATOM 278 O TYR A 21 -6.710 -4.506 0.410 1.00 0.00 O ATOM 279 CB TYR A 21 -3.367 -4.881 -0.364 1.00 0.00 C ATOM 280 CG TYR A 21 -3.567 -6.009 0.637 1.00 0.00 C ATOM 281 CD1 TYR A 21 -3.934 -7.278 0.220 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.382 -5.793 1.999 1.00 0.00 C ATOM 283 CE1 TYR A 21 -4.114 -8.306 1.126 1.00 0.00 C ATOM 284 CE2 TYR A 21 -3.562 -6.816 2.913 1.00 0.00 C ATOM 285 CZ TYR A 21 -3.927 -8.069 2.471 1.00 0.00 C ATOM 286 OH TYR A 21 -4.105 -9.089 3.377 1.00 0.00 O ATOM 0 H TYR A 21 -4.404 -2.060 -0.785 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.175 -4.758 -1.549 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.878 -5.287 -1.249 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.685 -4.150 0.070 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.082 -7.468 -0.833 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.094 -4.812 2.348 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.399 -9.289 0.782 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.417 -6.633 3.968 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.933 -8.756 4.283 1.00 0.00 H new ATOM 296 N GLY A 22 -5.161 -3.132 1.325 1.00 0.00 N ATOM 297 CA GLY A 22 -5.921 -2.858 2.535 1.00 0.00 C ATOM 298 C GLY A 22 -5.026 -2.797 3.758 1.00 0.00 C ATOM 299 O GLY A 22 -5.491 -3.027 4.877 1.00 0.00 O ATOM 0 H GLY A 22 -4.263 -2.651 1.278 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.452 -1.912 2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.675 -3.633 2.674 1.00 0.00 H new ATOM 303 N PHE A 23 -3.734 -2.492 3.544 1.00 0.00 N ATOM 304 CA PHE A 23 -2.771 -2.417 4.640 1.00 0.00 C ATOM 305 C PHE A 23 -1.825 -1.218 4.510 1.00 0.00 C ATOM 306 O PHE A 23 -1.219 -0.993 3.450 1.00 0.00 O ATOM 307 CB PHE A 23 -1.933 -3.711 4.718 1.00 0.00 C ATOM 308 CG PHE A 23 -1.385 -4.054 6.096 1.00 0.00 C ATOM 309 CD1 PHE A 23 -0.676 -3.125 6.858 1.00 0.00 C ATOM 310 CD2 PHE A 23 -1.579 -5.323 6.624 1.00 0.00 C ATOM 311 CE1 PHE A 23 -0.185 -3.458 8.105 1.00 0.00 C ATOM 312 CE2 PHE A 23 -1.088 -5.657 7.872 1.00 0.00 C ATOM 313 CZ PHE A 23 -0.392 -4.724 8.614 1.00 0.00 C ATOM 0 H PHE A 23 -3.341 -2.295 2.624 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.354 -2.292 5.553 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.548 -4.543 4.373 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.096 -3.624 4.025 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.509 -2.132 6.467 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.122 -6.060 6.051 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.361 -2.727 8.682 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.249 -6.649 8.267 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.010 -4.984 9.590 1.00 0.00 H new ATOM 323 N CYS A 24 -1.751 -0.440 5.597 1.00 0.00 N ATOM 324 CA CYS A 24 -0.840 0.693 5.706 1.00 0.00 C ATOM 325 C CYS A 24 0.257 0.366 6.723 1.00 0.00 C ATOM 326 O CYS A 24 -0.006 -0.313 7.721 1.00 0.00 O ATOM 327 CB CYS A 24 -1.596 1.939 6.148 1.00 0.00 C ATOM 328 SG CYS A 24 -0.676 3.494 5.909 1.00 0.00 S ATOM 0 H CYS A 24 -2.327 -0.584 6.427 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.391 0.884 4.731 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.534 1.996 5.596 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.852 1.840 7.203 1.00 0.00 H new ATOM 333 N GLY A 25 1.477 0.851 6.468 1.00 0.00 N ATOM 334 CA GLY A 25 2.597 0.594 7.369 1.00 0.00 C ATOM 335 C GLY A 25 3.937 0.985 6.770 1.00 0.00 C ATOM 336 O GLY A 25 4.075 2.080 6.218 1.00 0.00 O ATOM 0 H GLY A 25 1.709 1.418 5.652 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.444 1.145 8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.615 -0.465 7.626 1.00 0.00 H new ATOM 340 N SER A 26 4.924 0.082 6.882 1.00 0.00 N ATOM 341 CA SER A 26 6.279 0.328 6.361 1.00 0.00 C ATOM 342 C SER A 26 6.906 -0.926 5.746 1.00 0.00 C ATOM 343 O SER A 26 7.831 -0.824 4.935 1.00 0.00 O ATOM 344 CB SER A 26 7.188 0.836 7.478 1.00 0.00 C ATOM 345 OG SER A 26 6.771 2.109 7.940 1.00 0.00 O ATOM 0 H SER A 26 4.809 -0.827 7.330 1.00 0.00 H new ATOM 0 HA SER A 26 6.182 1.078 5.576 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.183 0.126 8.305 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.214 0.896 7.116 1.00 0.00 H new ATOM 0 HG SER A 26 7.369 2.409 8.656 1.00 0.00 H new ATOM 351 N THR A 27 6.397 -2.101 6.136 1.00 0.00 N ATOM 352 CA THR A 27 6.901 -3.400 5.651 1.00 0.00 C ATOM 353 C THR A 27 6.769 -3.526 4.119 1.00 0.00 C ATOM 354 O THR A 27 6.010 -2.782 3.491 1.00 0.00 O ATOM 355 CB THR A 27 6.149 -4.566 6.346 1.00 0.00 C ATOM 356 OG1 THR A 27 5.897 -4.238 7.720 1.00 0.00 O ATOM 357 CG2 THR A 27 6.931 -5.875 6.290 1.00 0.00 C ATOM 0 H THR A 27 5.624 -2.182 6.797 1.00 0.00 H new ATOM 0 HA THR A 27 7.960 -3.455 5.902 1.00 0.00 H new ATOM 0 HB THR A 27 5.212 -4.705 5.807 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.931 -4.231 7.883 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.363 -6.660 6.790 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.099 -6.154 5.250 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.891 -5.747 6.791 1.00 0.00 H new ATOM 365 N SER A 28 7.518 -4.479 3.540 1.00 0.00 N ATOM 366 CA SER A 28 7.521 -4.720 2.091 1.00 0.00 C ATOM 367 C SER A 28 6.281 -5.511 1.640 1.00 0.00 C ATOM 368 O SER A 28 6.372 -6.656 1.176 1.00 0.00 O ATOM 369 CB SER A 28 8.801 -5.452 1.692 1.00 0.00 C ATOM 370 OG SER A 28 9.947 -4.656 1.942 1.00 0.00 O ATOM 0 H SER A 28 8.135 -5.101 4.062 1.00 0.00 H new ATOM 0 HA SER A 28 7.486 -3.754 1.588 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.876 -6.387 2.247 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.759 -5.712 0.634 1.00 0.00 H new ATOM 0 HG SER A 28 10.752 -5.150 1.679 1.00 0.00 H new ATOM 376 N GLU A 29 5.124 -4.865 1.791 1.00 0.00 N ATOM 377 CA GLU A 29 3.815 -5.426 1.420 1.00 0.00 C ATOM 378 C GLU A 29 2.843 -4.280 1.189 1.00 0.00 C ATOM 379 O GLU A 29 2.031 -4.303 0.259 1.00 0.00 O ATOM 380 CB GLU A 29 3.259 -6.364 2.517 1.00 0.00 C ATOM 381 CG GLU A 29 3.914 -7.741 2.570 1.00 0.00 C ATOM 382 CD GLU A 29 3.422 -8.676 1.477 1.00 0.00 C ATOM 383 OE1 GLU A 29 4.029 -8.686 0.386 1.00 0.00 O ATOM 384 OE2 GLU A 29 2.431 -9.398 1.715 1.00 0.00 O ATOM 0 H GLU A 29 5.064 -3.924 2.180 1.00 0.00 H new ATOM 0 HA GLU A 29 3.938 -6.018 0.513 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.382 -5.880 3.486 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.188 -6.492 2.358 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.995 -7.627 2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.718 -8.193 3.542 1.00 0.00 H new ATOM 391 N TYR A 30 2.954 -3.283 2.067 1.00 0.00 N ATOM 392 CA TYR A 30 2.137 -2.073 2.025 1.00 0.00 C ATOM 393 C TYR A 30 2.866 -0.970 1.263 1.00 0.00 C ATOM 394 O TYR A 30 2.242 -0.033 0.758 1.00 0.00 O ATOM 395 CB TYR A 30 1.802 -1.579 3.446 1.00 0.00 C ATOM 396 CG TYR A 30 2.163 -2.541 4.582 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.660 -3.844 4.634 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.998 -2.129 5.611 1.00 0.00 C ATOM 399 CE1 TYR A 30 1.982 -4.694 5.675 1.00 0.00 C ATOM 400 CE2 TYR A 30 3.323 -2.975 6.653 1.00 0.00 C ATOM 401 CZ TYR A 30 2.811 -4.255 6.682 1.00 0.00 C ATOM 402 OH TYR A 30 3.135 -5.098 7.720 1.00 0.00 O ATOM 0 H TYR A 30 3.623 -3.295 2.837 1.00 0.00 H new ATOM 0 HA TYR A 30 1.206 -2.317 1.513 1.00 0.00 H new ATOM 0 HB2 TYR A 30 2.320 -0.635 3.615 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.733 -1.370 3.496 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.008 -4.193 3.847 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.401 -1.127 5.597 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.585 -5.698 5.698 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.976 -2.635 7.443 1.00 0.00 H new ATOM 0 HH TYR A 30 3.131 -6.025 7.402 1.00 0.00 H new ATOM 412 N CYS A 31 4.202 -1.082 1.217 1.00 0.00 N ATOM 413 CA CYS A 31 5.046 -0.115 0.517 1.00 0.00 C ATOM 414 C CYS A 31 6.263 -0.808 -0.098 1.00 0.00 C ATOM 415 O CYS A 31 7.250 -1.087 0.595 1.00 0.00 O ATOM 416 CB CYS A 31 5.501 1.016 1.458 1.00 0.00 C ATOM 417 SG CYS A 31 4.271 1.494 2.718 1.00 0.00 S ATOM 0 H CYS A 31 4.720 -1.840 1.661 1.00 0.00 H new ATOM 0 HA CYS A 31 4.449 0.326 -0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.417 0.706 1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.748 1.892 0.859 1.00 0.00 H new ATOM 422 N SER A 32 6.178 -1.111 -1.403 1.00 0.00 N ATOM 423 CA SER A 32 7.288 -1.778 -2.106 1.00 0.00 C ATOM 424 C SER A 32 7.639 -1.120 -3.447 1.00 0.00 C ATOM 425 O SER A 32 8.740 -1.332 -3.963 1.00 0.00 O ATOM 426 CB SER A 32 6.964 -3.254 -2.332 1.00 0.00 C ATOM 427 OG SER A 32 6.733 -3.922 -1.103 1.00 0.00 O ATOM 0 H SER A 32 5.366 -0.909 -1.986 1.00 0.00 H new ATOM 0 HA SER A 32 8.161 -1.678 -1.461 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.083 -3.342 -2.968 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.788 -3.733 -2.860 1.00 0.00 H new ATOM 0 HG SER A 32 6.526 -4.864 -1.277 1.00 0.00 H new ATOM 433 N ARG A 33 6.698 -0.331 -4.008 1.00 0.00 N ATOM 434 CA ARG A 33 6.864 0.382 -5.310 1.00 0.00 C ATOM 435 C ARG A 33 6.799 -0.571 -6.509 1.00 0.00 C ATOM 436 O ARG A 33 6.123 -0.282 -7.500 1.00 0.00 O ATOM 437 CB ARG A 33 8.166 1.219 -5.372 1.00 0.00 C ATOM 438 CG ARG A 33 8.212 2.399 -4.399 1.00 0.00 C ATOM 439 CD ARG A 33 7.490 3.630 -4.945 1.00 0.00 C ATOM 440 NE ARG A 33 8.238 4.280 -6.029 1.00 0.00 N ATOM 441 CZ ARG A 33 7.817 5.357 -6.707 1.00 0.00 C ATOM 442 NH1 ARG A 33 6.648 5.932 -6.432 1.00 0.00 N ATOM 443 NH2 ARG A 33 8.577 5.863 -7.670 1.00 0.00 N ATOM 0 H ARG A 33 5.791 -0.164 -3.573 1.00 0.00 H new ATOM 0 HA ARG A 33 6.020 1.069 -5.371 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.013 0.564 -5.169 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.292 1.597 -6.387 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.758 2.105 -3.453 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.251 2.653 -4.189 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.505 3.339 -5.310 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.332 4.344 -4.137 1.00 0.00 H new ATOM 0 HE ARG A 33 9.143 3.884 -6.284 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.055 5.554 -5.694 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.346 6.751 -6.960 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.475 5.433 -7.890 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.263 6.682 -8.190 1.00 0.00 H new ATOM 457 N ALA A 34 7.503 -1.697 -6.402 1.00 0.00 N ATOM 458 CA ALA A 34 7.534 -2.716 -7.459 1.00 0.00 C ATOM 459 C ALA A 34 6.393 -3.719 -7.291 1.00 0.00 C ATOM 460 O ALA A 34 5.874 -4.258 -8.272 1.00 0.00 O ATOM 461 CB ALA A 34 8.876 -3.434 -7.464 1.00 0.00 C ATOM 0 H ALA A 34 8.067 -1.931 -5.585 1.00 0.00 H new ATOM 0 HA ALA A 34 7.402 -2.213 -8.417 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.883 -4.186 -8.253 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.674 -2.713 -7.643 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.033 -3.918 -6.500 1.00 0.00 H new ATOM 467 N ASN A 35 6.023 -3.953 -6.032 1.00 0.00 N ATOM 468 CA ASN A 35 4.938 -4.869 -5.675 1.00 0.00 C ATOM 469 C ASN A 35 3.971 -4.204 -4.691 1.00 0.00 C ATOM 470 O ASN A 35 2.880 -4.724 -4.433 1.00 0.00 O ATOM 471 CB ASN A 35 5.503 -6.158 -5.064 1.00 0.00 C ATOM 472 CG ASN A 35 6.226 -7.021 -6.082 1.00 0.00 C ATOM 473 OD1 ASN A 35 5.623 -7.879 -6.725 1.00 0.00 O ATOM 474 ND2 ASN A 35 7.526 -6.795 -6.232 1.00 0.00 N ATOM 0 H ASN A 35 6.468 -3.511 -5.228 1.00 0.00 H new ATOM 0 HA ASN A 35 4.392 -5.120 -6.585 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.190 -5.902 -4.257 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.690 -6.732 -4.620 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.065 -7.344 -6.902 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.985 -6.073 -5.677 1.00 0.00 H new ATOM 481 N GLY A 36 4.388 -3.048 -4.152 1.00 0.00 N ATOM 482 CA GLY A 36 3.574 -2.306 -3.203 1.00 0.00 C ATOM 483 C GLY A 36 3.712 -0.804 -3.372 1.00 0.00 C ATOM 484 O GLY A 36 3.951 -0.325 -4.482 1.00 0.00 O ATOM 0 H GLY A 36 5.287 -2.614 -4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.528 -2.588 -3.327 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.861 -2.583 -2.188 1.00 0.00 H new ATOM 488 N CYS A 37 3.576 -0.068 -2.249 1.00 0.00 N ATOM 489 CA CYS A 37 3.659 1.414 -2.198 1.00 0.00 C ATOM 490 C CYS A 37 2.769 2.086 -3.245 1.00 0.00 C ATOM 491 O CYS A 37 3.046 2.044 -4.449 1.00 0.00 O ATOM 492 CB CYS A 37 5.109 1.928 -2.322 1.00 0.00 C ATOM 493 SG CYS A 37 5.241 3.744 -2.469 1.00 0.00 S ATOM 0 H CYS A 37 3.403 -0.489 -1.336 1.00 0.00 H new ATOM 0 HA CYS A 37 3.287 1.692 -1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.675 1.602 -1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.574 1.468 -3.194 1.00 0.00 H new ATOM 498 N GLN A 38 1.703 2.700 -2.754 1.00 0.00 N ATOM 499 CA GLN A 38 0.749 3.407 -3.598 1.00 0.00 C ATOM 500 C GLN A 38 0.536 4.810 -3.051 1.00 0.00 C ATOM 501 O GLN A 38 0.319 5.759 -3.810 1.00 0.00 O ATOM 502 CB GLN A 38 -0.572 2.636 -3.668 1.00 0.00 C ATOM 503 CG GLN A 38 -0.402 1.197 -4.151 1.00 0.00 C ATOM 504 CD GLN A 38 -0.531 1.064 -5.657 1.00 0.00 C ATOM 505 OE1 GLN A 38 -1.623 0.853 -6.182 1.00 0.00 O ATOM 506 NE2 GLN A 38 0.589 1.190 -6.360 1.00 0.00 N ATOM 0 H GLN A 38 1.474 2.723 -1.760 1.00 0.00 H new ATOM 0 HA GLN A 38 1.144 3.482 -4.611 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.034 2.629 -2.681 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.256 3.159 -4.337 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.575 0.827 -3.840 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.149 0.566 -3.670 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.474 1.365 -5.883 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.564 1.112 -7.377 1.00 0.00 H new ATOM 515 N SER A 39 0.604 4.922 -1.716 1.00 0.00 N ATOM 516 CA SER A 39 0.465 6.196 -1.026 1.00 0.00 C ATOM 517 C SER A 39 1.825 6.899 -0.898 1.00 0.00 C ATOM 518 O SER A 39 2.721 6.681 -1.718 1.00 0.00 O ATOM 519 CB SER A 39 -0.146 5.953 0.353 1.00 0.00 C ATOM 520 OG SER A 39 -0.683 7.149 0.883 1.00 0.00 O ATOM 0 H SER A 39 0.757 4.129 -1.093 1.00 0.00 H new ATOM 0 HA SER A 39 -0.191 6.847 -1.604 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.929 5.198 0.281 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.614 5.560 1.028 1.00 0.00 H new ATOM 0 HG SER A 39 -0.253 7.349 1.741 1.00 0.00 H new ATOM 526 N ASN A 40 1.960 7.743 0.135 1.00 0.00 N ATOM 527 CA ASN A 40 3.186 8.492 0.395 1.00 0.00 C ATOM 528 C ASN A 40 4.210 7.632 1.151 1.00 0.00 C ATOM 529 O ASN A 40 4.322 7.707 2.383 1.00 0.00 O ATOM 530 CB ASN A 40 2.838 9.746 1.196 1.00 0.00 C ATOM 531 CG ASN A 40 3.802 10.894 0.948 1.00 0.00 C ATOM 532 OD1 ASN A 40 4.811 11.033 1.639 1.00 0.00 O ATOM 533 ND2 ASN A 40 3.493 11.722 -0.044 1.00 0.00 N ATOM 0 H ASN A 40 1.218 7.922 0.812 1.00 0.00 H new ATOM 0 HA ASN A 40 3.640 8.778 -0.554 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.828 10.065 0.940 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.836 9.503 2.259 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.103 12.511 -0.258 1.00 0.00 H new ATOM 0 HD22 ASN A 40 2.646 11.569 -0.591 1.00 0.00 H new ATOM 540 N CYS A 41 4.936 6.797 0.403 1.00 0.00 N ATOM 541 CA CYS A 41 5.952 5.927 1.002 1.00 0.00 C ATOM 542 C CYS A 41 7.357 6.513 0.846 1.00 0.00 C ATOM 543 O CYS A 41 8.089 6.662 1.830 1.00 0.00 O ATOM 544 CB CYS A 41 5.876 4.494 0.421 1.00 0.00 C ATOM 545 SG CYS A 41 6.723 4.244 -1.180 1.00 0.00 S ATOM 0 H CYS A 41 4.841 6.705 -0.608 1.00 0.00 H new ATOM 0 HA CYS A 41 5.740 5.866 2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.302 3.803 1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.826 4.225 0.302 1.00 0.00 H new