USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 270 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 125:sc= 1.82 USER MOD Set 1.2: A 30 TYR OH : rot 30:sc= 0.805 USER MOD Set 2.1: A 20 GLN : amide:sc= 0.433 K(o=0.81,f=-0.026) USER MOD Set 2.2: A 38 GLN :FLIP amide:sc= 0.376 F(o=-0.95,f=0.81) USER MOD Single : A 1 GLN :FLIP amide:sc= 0.126 F(o=-2.7!,f=0.13) USER MOD Single : A 1 GLN N :NH3+ -175:sc= 0.368 (180deg=0.211) USER MOD Single : A 2 ASN : amide:sc= -2.19! C(o=-2.2!,f=-3.8!) USER MOD Single : A 6 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 140:sc= -3.12! 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 -63:sc= 0.098 USER MOD Single : A 32 SER OG : rot 170:sc= -0.0203 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot -80:sc= -2.23! USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.301 -0.990 10.191 1.00 0.00 N ATOM 2 CA GLN A 1 -3.638 -0.496 8.827 1.00 0.00 C ATOM 3 C GLN A 1 -4.087 0.967 8.870 1.00 0.00 C ATOM 4 O GLN A 1 -4.608 1.435 9.887 1.00 0.00 O ATOM 5 CB GLN A 1 -4.729 -1.387 8.166 1.00 0.00 C ATOM 6 CG GLN A 1 -6.021 -1.566 8.976 1.00 0.00 C ATOM 7 CD GLN A 1 -5.927 -2.673 10.010 1.00 0.00 C ATOM 8 OE1 GLN A 1 -5.590 -2.310 11.242 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -6.167 -3.842 9.708 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -2.919 -1.955 10.126 1.00 0.00 H new ATOM 0 H2 GLN A 1 -2.590 -0.365 10.621 1.00 0.00 H new ATOM 0 H3 GLN A 1 -4.158 -0.996 10.780 1.00 0.00 H new ATOM 0 HA GLN A 1 -2.736 -0.556 8.218 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -4.985 -0.958 7.197 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -4.302 -2.372 7.975 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -6.261 -0.628 9.477 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -6.843 -1.783 8.294 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.423 -4.079 8.749 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -6.110 -4.574 10.416 1.00 0.00 H new ATOM 20 N ASN A 2 -3.877 1.674 7.754 1.00 0.00 N ATOM 21 CA ASN A 2 -4.253 3.088 7.641 1.00 0.00 C ATOM 22 C ASN A 2 -5.054 3.360 6.369 1.00 0.00 C ATOM 23 O ASN A 2 -5.743 4.380 6.280 1.00 0.00 O ATOM 24 CB ASN A 2 -3.006 3.987 7.654 1.00 0.00 C ATOM 25 CG ASN A 2 -3.030 4.996 8.786 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.552 4.722 9.886 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.591 6.170 8.519 1.00 0.00 N ATOM 0 H ASN A 2 -3.447 1.288 6.913 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.879 3.319 8.503 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.115 3.366 7.744 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.932 4.514 6.703 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.638 6.889 9.241 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.975 6.353 7.592 1.00 0.00 H new ATOM 34 N CYS A 3 -4.963 2.444 5.386 1.00 0.00 N ATOM 35 CA CYS A 3 -5.651 2.603 4.094 1.00 0.00 C ATOM 36 C CYS A 3 -5.577 1.307 3.267 1.00 0.00 C ATOM 37 O CYS A 3 -5.017 0.302 3.718 1.00 0.00 O ATOM 38 CB CYS A 3 -5.019 3.803 3.341 1.00 0.00 C ATOM 39 SG CYS A 3 -4.943 3.682 1.518 1.00 0.00 S ATOM 0 H CYS A 3 -4.418 1.585 5.464 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.709 2.805 4.261 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.581 4.701 3.599 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.005 3.943 3.715 1.00 0.00 H new ATOM 44 N GLY A 4 -6.153 1.354 2.057 1.00 0.00 N ATOM 45 CA GLY A 4 -6.150 0.212 1.156 1.00 0.00 C ATOM 46 C GLY A 4 -7.526 -0.073 0.583 1.00 0.00 C ATOM 47 O GLY A 4 -8.416 0.780 0.654 1.00 0.00 O ATOM 0 H GLY A 4 -6.626 2.178 1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.451 0.397 0.341 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.792 -0.668 1.690 1.00 0.00 H new ATOM 51 N ARG A 5 -7.704 -1.274 0.015 1.00 0.00 N ATOM 52 CA ARG A 5 -8.990 -1.664 -0.582 1.00 0.00 C ATOM 53 C ARG A 5 -9.939 -2.305 0.457 1.00 0.00 C ATOM 54 O ARG A 5 -10.989 -2.851 0.098 1.00 0.00 O ATOM 55 CB ARG A 5 -8.777 -2.605 -1.804 1.00 0.00 C ATOM 56 CG ARG A 5 -8.018 -3.901 -1.509 1.00 0.00 C ATOM 57 CD ARG A 5 -8.025 -4.846 -2.704 1.00 0.00 C ATOM 58 NE ARG A 5 -7.143 -4.386 -3.786 1.00 0.00 N ATOM 59 CZ ARG A 5 -7.009 -4.997 -4.973 1.00 0.00 C ATOM 60 NH1 ARG A 5 -7.692 -6.104 -5.259 1.00 0.00 N ATOM 61 NH2 ARG A 5 -6.183 -4.493 -5.879 1.00 0.00 N ATOM 0 H ARG A 5 -6.979 -1.989 -0.044 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.471 -0.752 -0.936 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.752 -2.861 -2.218 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.237 -2.055 -2.575 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.989 -3.666 -1.238 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.468 -4.398 -0.650 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.712 -5.839 -2.381 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.042 -4.940 -3.083 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.594 -3.542 -3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.330 -6.502 -4.570 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.577 -6.554 -6.167 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.654 -3.646 -5.672 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.076 -4.952 -6.783 1.00 0.00 H new ATOM 75 N GLN A 6 -9.563 -2.210 1.740 1.00 0.00 N ATOM 76 CA GLN A 6 -10.365 -2.773 2.835 1.00 0.00 C ATOM 77 C GLN A 6 -10.888 -1.681 3.769 1.00 0.00 C ATOM 78 O GLN A 6 -11.901 -1.872 4.448 1.00 0.00 O ATOM 79 CB GLN A 6 -9.544 -3.790 3.637 1.00 0.00 C ATOM 80 CG GLN A 6 -9.327 -5.113 2.916 1.00 0.00 C ATOM 81 CD GLN A 6 -8.620 -6.139 3.780 1.00 0.00 C ATOM 82 OE1 GLN A 6 -7.294 -6.163 3.710 1.00 0.00 O flip ATOM 83 NE2 GLN A 6 -9.259 -6.903 4.504 1.00 0.00 N flip ATOM 0 H GLN A 6 -8.707 -1.748 2.045 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.221 -3.276 2.385 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.574 -3.353 3.874 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.047 -3.982 4.585 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.291 -5.512 2.599 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.742 -4.939 2.013 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.277 -6.851 4.528 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.770 -7.588 5.080 1.00 0.00 H new ATOM 92 N ALA A 7 -10.187 -0.544 3.797 1.00 0.00 N ATOM 93 CA ALA A 7 -10.560 0.597 4.641 1.00 0.00 C ATOM 94 C ALA A 7 -11.506 1.563 3.913 1.00 0.00 C ATOM 95 O ALA A 7 -11.947 2.565 4.489 1.00 0.00 O ATOM 96 CB ALA A 7 -9.305 1.331 5.099 1.00 0.00 C ATOM 0 H ALA A 7 -9.348 -0.388 3.238 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.095 0.211 5.509 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.587 2.177 5.725 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.674 0.651 5.671 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.756 1.691 4.229 1.00 0.00 H new ATOM 102 N GLY A 8 -11.821 1.242 2.653 1.00 0.00 N ATOM 103 CA GLY A 8 -12.697 2.082 1.847 1.00 0.00 C ATOM 104 C GLY A 8 -11.924 2.967 0.887 1.00 0.00 C ATOM 105 O GLY A 8 -12.389 4.050 0.522 1.00 0.00 O ATOM 0 H GLY A 8 -11.480 0.408 2.175 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.384 1.451 1.283 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.304 2.705 2.504 1.00 0.00 H new ATOM 109 N ASN A 9 -10.727 2.493 0.478 1.00 0.00 N ATOM 110 CA ASN A 9 -9.823 3.210 -0.450 1.00 0.00 C ATOM 111 C ASN A 9 -9.488 4.630 0.042 1.00 0.00 C ATOM 112 O ASN A 9 -9.957 5.633 -0.512 1.00 0.00 O ATOM 113 CB ASN A 9 -10.396 3.240 -1.884 1.00 0.00 C ATOM 114 CG ASN A 9 -10.423 1.867 -2.530 1.00 0.00 C ATOM 115 OD1 ASN A 9 -11.405 1.133 -2.414 1.00 0.00 O ATOM 116 ND2 ASN A 9 -9.342 1.514 -3.216 1.00 0.00 N ATOM 0 H ASN A 9 -10.357 1.594 0.785 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.888 2.650 -0.472 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.407 3.646 -1.859 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.797 3.914 -2.497 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.303 0.603 -3.673 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.551 2.154 -3.286 1.00 0.00 H new ATOM 123 N ARG A 10 -8.684 4.686 1.107 1.00 0.00 N ATOM 124 CA ARG A 10 -8.244 5.953 1.696 1.00 0.00 C ATOM 125 C ARG A 10 -6.812 6.267 1.236 1.00 0.00 C ATOM 126 O ARG A 10 -6.368 5.740 0.210 1.00 0.00 O ATOM 127 CB ARG A 10 -8.339 5.876 3.230 1.00 0.00 C ATOM 128 CG ARG A 10 -9.762 5.956 3.763 1.00 0.00 C ATOM 129 CD ARG A 10 -9.793 5.911 5.283 1.00 0.00 C ATOM 130 NE ARG A 10 -11.159 6.004 5.808 1.00 0.00 N ATOM 131 CZ ARG A 10 -11.472 6.132 7.106 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.525 6.185 8.041 1.00 0.00 N ATOM 133 NH2 ARG A 10 -12.746 6.208 7.467 1.00 0.00 N ATOM 0 H ARG A 10 -8.322 3.860 1.583 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.893 6.762 1.360 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.887 4.943 3.566 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.753 6.687 3.662 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.230 6.877 3.416 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.349 5.130 3.362 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.335 4.984 5.628 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.195 6.730 5.682 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.927 5.969 5.138 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.542 6.128 7.775 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.783 6.283 9.023 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.480 6.169 6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.992 6.305 8.452 1.00 0.00 H new ATOM 147 N ALA A 11 -6.101 7.145 1.967 1.00 0.00 N ATOM 148 CA ALA A 11 -4.717 7.502 1.627 1.00 0.00 C ATOM 149 C ALA A 11 -3.915 7.858 2.875 1.00 0.00 C ATOM 150 O ALA A 11 -4.441 8.486 3.799 1.00 0.00 O ATOM 151 CB ALA A 11 -4.681 8.661 0.637 1.00 0.00 C ATOM 0 H ALA A 11 -6.464 7.618 2.795 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.260 6.629 1.161 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.645 8.906 0.401 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.203 8.376 -0.276 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.169 9.531 1.077 1.00 0.00 H new ATOM 157 N CYS A 12 -2.638 7.450 2.891 1.00 0.00 N ATOM 158 CA CYS A 12 -1.746 7.731 4.019 1.00 0.00 C ATOM 159 C CYS A 12 -0.806 8.883 3.671 1.00 0.00 C ATOM 160 O CYS A 12 -0.122 8.842 2.644 1.00 0.00 O ATOM 161 CB CYS A 12 -0.950 6.477 4.391 1.00 0.00 C ATOM 162 SG CYS A 12 -1.986 5.000 4.642 1.00 0.00 S ATOM 0 H CYS A 12 -2.202 6.924 2.134 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.347 8.023 4.880 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.224 6.271 3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.385 6.673 5.302 1.00 0.00 H new ATOM 167 N ALA A 13 -0.781 9.910 4.534 1.00 0.00 N ATOM 168 CA ALA A 13 0.057 11.097 4.310 1.00 0.00 C ATOM 169 C ALA A 13 0.805 11.550 5.575 1.00 0.00 C ATOM 170 O ALA A 13 1.509 12.568 5.550 1.00 0.00 O ATOM 171 CB ALA A 13 -0.798 12.237 3.767 1.00 0.00 C ATOM 0 H ALA A 13 -1.331 9.942 5.392 1.00 0.00 H new ATOM 0 HA ALA A 13 0.817 10.820 3.580 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.173 13.114 3.603 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.253 11.934 2.824 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.581 12.479 4.486 1.00 0.00 H new ATOM 177 N ASN A 14 0.671 10.787 6.670 1.00 0.00 N ATOM 178 CA ASN A 14 1.334 11.125 7.938 1.00 0.00 C ATOM 179 C ASN A 14 2.761 10.570 7.990 1.00 0.00 C ATOM 180 O ASN A 14 3.732 11.330 7.933 1.00 0.00 O ATOM 181 CB ASN A 14 0.505 10.621 9.132 1.00 0.00 C ATOM 182 CG ASN A 14 -0.792 11.388 9.310 1.00 0.00 C ATOM 183 OD1 ASN A 14 -1.825 11.023 8.748 1.00 0.00 O ATOM 184 ND2 ASN A 14 -0.744 12.458 10.094 1.00 0.00 N ATOM 0 H ASN A 14 0.112 9.935 6.703 1.00 0.00 H new ATOM 0 HA ASN A 14 1.403 12.211 8.000 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.281 9.563 8.993 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.099 10.704 10.042 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.585 13.014 10.250 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.134 12.724 10.540 1.00 0.00 H new ATOM 191 N GLN A 15 2.869 9.245 8.096 1.00 0.00 N ATOM 192 CA GLN A 15 4.161 8.546 8.150 1.00 0.00 C ATOM 193 C GLN A 15 4.071 7.190 7.457 1.00 0.00 C ATOM 194 O GLN A 15 5.008 6.760 6.779 1.00 0.00 O ATOM 195 CB GLN A 15 4.627 8.356 9.602 1.00 0.00 C ATOM 196 CG GLN A 15 5.133 9.631 10.260 1.00 0.00 C ATOM 197 CD GLN A 15 5.589 9.409 11.689 1.00 0.00 C ATOM 198 OE1 GLN A 15 6.756 9.108 11.942 1.00 0.00 O ATOM 199 NE2 GLN A 15 4.668 9.557 12.634 1.00 0.00 N ATOM 0 H GLN A 15 2.063 8.622 8.147 1.00 0.00 H new ATOM 0 HA GLN A 15 4.891 9.164 7.628 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.799 7.960 10.190 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.420 7.608 9.624 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.962 10.032 9.676 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.342 10.381 10.247 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.712 9.807 12.380 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.916 9.421 13.614 1.00 0.00 H new ATOM 208 N LEU A 16 2.923 6.531 7.643 1.00 0.00 N ATOM 209 CA LEU A 16 2.632 5.217 7.066 1.00 0.00 C ATOM 210 C LEU A 16 2.590 5.228 5.543 1.00 0.00 C ATOM 211 O LEU A 16 2.703 6.283 4.912 1.00 0.00 O ATOM 212 CB LEU A 16 1.283 4.726 7.594 1.00 0.00 C ATOM 213 CG LEU A 16 1.303 4.139 9.004 1.00 0.00 C ATOM 214 CD1 LEU A 16 1.388 5.231 10.068 1.00 0.00 C ATOM 215 CD2 LEU A 16 0.086 3.263 9.250 1.00 0.00 C ATOM 0 H LEU A 16 2.159 6.902 8.208 1.00 0.00 H new ATOM 0 HA LEU A 16 3.443 4.551 7.363 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.580 5.559 7.576 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.898 3.970 6.910 1.00 0.00 H new ATOM 0 HG LEU A 16 2.198 3.522 9.080 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.400 4.775 11.058 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.301 5.809 9.924 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.524 5.890 9.983 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.127 2.859 10.261 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.820 3.858 9.133 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.077 2.443 8.532 1.00 0.00 H new ATOM 227 N CYS A 17 2.426 4.028 4.971 1.00 0.00 N ATOM 228 CA CYS A 17 2.362 3.866 3.519 1.00 0.00 C ATOM 229 C CYS A 17 1.360 2.801 3.103 1.00 0.00 C ATOM 230 O CYS A 17 1.449 1.638 3.506 1.00 0.00 O ATOM 231 CB CYS A 17 3.755 3.579 2.933 1.00 0.00 C ATOM 232 SG CYS A 17 4.956 2.927 4.138 1.00 0.00 S ATOM 0 H CYS A 17 2.336 3.157 5.495 1.00 0.00 H new ATOM 0 HA CYS A 17 2.009 4.811 3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.653 2.864 2.117 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.152 4.499 2.503 1.00 0.00 H new ATOM 237 N CYS A 18 0.407 3.248 2.283 1.00 0.00 N ATOM 238 CA CYS A 18 -0.685 2.416 1.788 1.00 0.00 C ATOM 239 C CYS A 18 -0.437 1.870 0.388 1.00 0.00 C ATOM 240 O CYS A 18 0.324 2.442 -0.399 1.00 0.00 O ATOM 241 CB CYS A 18 -1.966 3.249 1.775 1.00 0.00 C ATOM 242 SG CYS A 18 -3.442 2.359 1.192 1.00 0.00 S ATOM 0 H CYS A 18 0.374 4.209 1.942 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.768 1.558 2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.155 3.617 2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.810 4.122 1.141 1.00 0.00 H new ATOM 247 N SER A 19 -1.103 0.742 0.106 1.00 0.00 N ATOM 248 CA SER A 19 -1.045 0.077 -1.200 1.00 0.00 C ATOM 249 C SER A 19 -2.397 -0.572 -1.513 1.00 0.00 C ATOM 250 O SER A 19 -3.225 -0.748 -0.612 1.00 0.00 O ATOM 251 CB SER A 19 0.076 -0.979 -1.233 1.00 0.00 C ATOM 252 OG SER A 19 -0.136 -1.981 -0.256 1.00 0.00 O ATOM 0 H SER A 19 -1.699 0.264 0.781 1.00 0.00 H new ATOM 0 HA SER A 19 -0.823 0.826 -1.960 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.120 -1.435 -2.222 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.038 -0.497 -1.061 1.00 0.00 H new ATOM 0 HG SER A 19 0.096 -2.857 -0.630 1.00 0.00 H new ATOM 258 N GLN A 20 -2.620 -0.930 -2.791 1.00 0.00 N ATOM 259 CA GLN A 20 -3.875 -1.574 -3.215 1.00 0.00 C ATOM 260 C GLN A 20 -3.938 -3.018 -2.693 1.00 0.00 C ATOM 261 O GLN A 20 -3.601 -3.978 -3.397 1.00 0.00 O ATOM 262 CB GLN A 20 -4.016 -1.538 -4.746 1.00 0.00 C ATOM 263 CG GLN A 20 -4.355 -0.163 -5.301 1.00 0.00 C ATOM 264 CD GLN A 20 -4.651 -0.192 -6.788 1.00 0.00 C ATOM 265 OE1 GLN A 20 -5.797 -0.371 -7.202 1.00 0.00 O ATOM 266 NE2 GLN A 20 -3.616 -0.019 -7.602 1.00 0.00 N ATOM 0 H GLN A 20 -1.949 -0.784 -3.545 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.710 -1.018 -2.788 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.084 -1.881 -5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.792 -2.242 -5.046 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.219 0.236 -4.770 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.523 0.516 -5.113 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.683 0.126 -7.217 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.754 -0.031 -8.613 1.00 0.00 H new ATOM 275 N TYR A 21 -4.356 -3.143 -1.422 1.00 0.00 N ATOM 276 CA TYR A 21 -4.453 -4.442 -0.732 1.00 0.00 C ATOM 277 C TYR A 21 -5.369 -4.343 0.488 1.00 0.00 C ATOM 278 O TYR A 21 -6.100 -5.287 0.804 1.00 0.00 O ATOM 279 CB TYR A 21 -3.039 -4.932 -0.313 1.00 0.00 C ATOM 280 CG TYR A 21 -2.999 -6.040 0.735 1.00 0.00 C ATOM 281 CD1 TYR A 21 -3.455 -7.321 0.449 1.00 0.00 C ATOM 282 CD2 TYR A 21 -2.497 -5.793 2.009 1.00 0.00 C ATOM 283 CE1 TYR A 21 -3.413 -8.324 1.399 1.00 0.00 C ATOM 284 CE2 TYR A 21 -2.452 -6.792 2.964 1.00 0.00 C ATOM 285 CZ TYR A 21 -2.912 -8.055 2.654 1.00 0.00 C ATOM 286 OH TYR A 21 -2.869 -9.051 3.602 1.00 0.00 O ATOM 0 H TYR A 21 -4.635 -2.350 -0.845 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.886 -5.167 -1.421 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.519 -5.283 -1.204 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.478 -4.078 0.068 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.849 -7.537 -0.533 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.137 -4.805 2.256 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.771 -9.314 1.159 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.059 -6.584 3.948 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.487 -8.696 4.432 1.00 0.00 H new ATOM 296 N GLY A 22 -5.312 -3.196 1.156 1.00 0.00 N ATOM 297 CA GLY A 22 -6.111 -2.972 2.352 1.00 0.00 C ATOM 298 C GLY A 22 -5.250 -2.721 3.574 1.00 0.00 C ATOM 299 O GLY A 22 -5.759 -2.718 4.699 1.00 0.00 O ATOM 0 H GLY A 22 -4.721 -2.409 0.889 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.771 -2.119 2.192 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.748 -3.839 2.530 1.00 0.00 H new ATOM 303 N PHE A 23 -3.941 -2.511 3.353 1.00 0.00 N ATOM 304 CA PHE A 23 -3.008 -2.277 4.449 1.00 0.00 C ATOM 305 C PHE A 23 -2.077 -1.092 4.181 1.00 0.00 C ATOM 306 O PHE A 23 -1.693 -0.818 3.034 1.00 0.00 O ATOM 307 CB PHE A 23 -2.169 -3.534 4.720 1.00 0.00 C ATOM 308 CG PHE A 23 -1.803 -3.734 6.173 1.00 0.00 C ATOM 309 CD1 PHE A 23 -2.411 -4.733 6.915 1.00 0.00 C ATOM 310 CD2 PHE A 23 -0.857 -2.926 6.795 1.00 0.00 C ATOM 311 CE1 PHE A 23 -2.086 -4.926 8.245 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.530 -3.115 8.124 1.00 0.00 C ATOM 313 CZ PHE A 23 -1.145 -4.116 8.850 1.00 0.00 C ATOM 0 H PHE A 23 -3.514 -2.500 2.427 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.610 -2.037 5.326 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.721 -4.407 4.373 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.254 -3.480 4.131 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.148 -5.369 6.449 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.372 -2.142 6.233 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.568 -5.710 8.811 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.206 -2.480 8.595 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.891 -4.265 9.889 1.00 0.00 H new ATOM 323 N CYS A 24 -1.760 -0.387 5.271 1.00 0.00 N ATOM 324 CA CYS A 24 -0.850 0.756 5.272 1.00 0.00 C ATOM 325 C CYS A 24 0.029 0.686 6.522 1.00 0.00 C ATOM 326 O CYS A 24 -0.487 0.484 7.626 1.00 0.00 O ATOM 327 CB CYS A 24 -1.661 2.051 5.248 1.00 0.00 C ATOM 328 SG CYS A 24 -0.682 3.586 5.288 1.00 0.00 S ATOM 0 H CYS A 24 -2.138 -0.601 6.194 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.211 0.735 4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.278 2.057 4.349 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.340 2.051 6.101 1.00 0.00 H new ATOM 333 N GLY A 25 1.349 0.851 6.351 1.00 0.00 N ATOM 334 CA GLY A 25 2.263 0.766 7.481 1.00 0.00 C ATOM 335 C GLY A 25 3.702 1.085 7.123 1.00 0.00 C ATOM 336 O GLY A 25 4.015 2.222 6.761 1.00 0.00 O ATOM 0 H GLY A 25 1.794 1.041 5.453 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.930 1.453 8.259 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.216 -0.239 7.901 1.00 0.00 H new ATOM 340 N SER A 26 4.579 0.073 7.234 1.00 0.00 N ATOM 341 CA SER A 26 6.013 0.232 6.941 1.00 0.00 C ATOM 342 C SER A 26 6.623 -1.006 6.276 1.00 0.00 C ATOM 343 O SER A 26 7.703 -0.922 5.682 1.00 0.00 O ATOM 344 CB SER A 26 6.780 0.519 8.231 1.00 0.00 C ATOM 345 OG SER A 26 6.446 1.790 8.759 1.00 0.00 O ATOM 0 H SER A 26 4.318 -0.869 7.526 1.00 0.00 H new ATOM 0 HA SER A 26 6.098 1.066 6.244 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.557 -0.253 8.968 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.852 0.474 8.037 1.00 0.00 H new ATOM 0 HG SER A 26 6.951 1.944 9.585 1.00 0.00 H new ATOM 351 N THR A 27 5.928 -2.147 6.377 1.00 0.00 N ATOM 352 CA THR A 27 6.404 -3.422 5.814 1.00 0.00 C ATOM 353 C THR A 27 6.403 -3.408 4.270 1.00 0.00 C ATOM 354 O THR A 27 5.773 -2.547 3.647 1.00 0.00 O ATOM 355 CB THR A 27 5.552 -4.602 6.347 1.00 0.00 C ATOM 356 OG1 THR A 27 5.179 -4.361 7.710 1.00 0.00 O ATOM 357 CG2 THR A 27 6.304 -5.931 6.272 1.00 0.00 C ATOM 0 H THR A 27 5.026 -2.215 6.848 1.00 0.00 H new ATOM 0 HA THR A 27 7.436 -3.556 6.138 1.00 0.00 H new ATOM 0 HB THR A 27 4.667 -4.670 5.715 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.205 -4.425 7.799 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.670 -6.730 6.656 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.567 -6.142 5.236 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.212 -5.869 6.871 1.00 0.00 H new ATOM 365 N SER A 28 7.119 -4.377 3.679 1.00 0.00 N ATOM 366 CA SER A 28 7.258 -4.500 2.223 1.00 0.00 C ATOM 367 C SER A 28 6.075 -5.246 1.580 1.00 0.00 C ATOM 368 O SER A 28 6.246 -6.241 0.863 1.00 0.00 O ATOM 369 CB SER A 28 8.579 -5.201 1.909 1.00 0.00 C ATOM 370 OG SER A 28 8.890 -5.129 0.527 1.00 0.00 O ATOM 0 H SER A 28 7.618 -5.098 4.200 1.00 0.00 H new ATOM 0 HA SER A 28 7.257 -3.498 1.793 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.381 -4.744 2.488 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.520 -6.245 2.216 1.00 0.00 H new ATOM 0 HG SER A 28 8.204 -5.603 0.012 1.00 0.00 H new ATOM 376 N GLU A 29 4.876 -4.738 1.850 1.00 0.00 N ATOM 377 CA GLU A 29 3.626 -5.284 1.307 1.00 0.00 C ATOM 378 C GLU A 29 2.667 -4.131 1.064 1.00 0.00 C ATOM 379 O GLU A 29 1.982 -4.069 0.039 1.00 0.00 O ATOM 380 CB GLU A 29 2.996 -6.319 2.260 1.00 0.00 C ATOM 381 CG GLU A 29 3.754 -7.642 2.341 1.00 0.00 C ATOM 382 CD GLU A 29 3.472 -8.560 1.164 1.00 0.00 C ATOM 383 OE1 GLU A 29 2.518 -9.361 1.251 1.00 0.00 O ATOM 384 OE2 GLU A 29 4.206 -8.476 0.157 1.00 0.00 O ATOM 0 H GLU A 29 4.738 -3.929 2.456 1.00 0.00 H new ATOM 0 HA GLU A 29 3.839 -5.803 0.372 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.936 -5.887 3.259 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.974 -6.518 1.937 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.824 -7.439 2.388 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.485 -8.153 3.266 1.00 0.00 H new ATOM 391 N TYR A 30 2.644 -3.226 2.040 1.00 0.00 N ATOM 392 CA TYR A 30 1.838 -2.011 1.994 1.00 0.00 C ATOM 393 C TYR A 30 2.713 -0.850 1.528 1.00 0.00 C ATOM 394 O TYR A 30 2.222 0.140 0.978 1.00 0.00 O ATOM 395 CB TYR A 30 1.223 -1.684 3.372 1.00 0.00 C ATOM 396 CG TYR A 30 1.601 -2.630 4.515 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.253 -3.985 4.490 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.285 -2.158 5.632 1.00 0.00 C ATOM 399 CE1 TYR A 30 1.574 -4.826 5.536 1.00 0.00 C ATOM 400 CE2 TYR A 30 2.612 -3.000 6.679 1.00 0.00 C ATOM 401 CZ TYR A 30 2.252 -4.331 6.627 1.00 0.00 C ATOM 402 OH TYR A 30 2.571 -5.167 7.671 1.00 0.00 O ATOM 0 H TYR A 30 3.192 -3.318 2.895 1.00 0.00 H new ATOM 0 HA TYR A 30 1.016 -2.168 1.295 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.520 -0.673 3.650 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.138 -1.681 3.272 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.723 -4.380 3.636 1.00 0.00 H new ATOM 0 HD2 TYR A 30 2.565 -1.116 5.682 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.294 -5.869 5.499 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.148 -2.617 7.535 1.00 0.00 H new ATOM 0 HH TYR A 30 2.700 -6.078 7.333 1.00 0.00 H new ATOM 412 N CYS A 31 4.019 -1.005 1.766 1.00 0.00 N ATOM 413 CA CYS A 31 5.024 -0.028 1.377 1.00 0.00 C ATOM 414 C CYS A 31 5.986 -0.673 0.382 1.00 0.00 C ATOM 415 O CYS A 31 7.083 -1.118 0.748 1.00 0.00 O ATOM 416 CB CYS A 31 5.782 0.471 2.611 1.00 0.00 C ATOM 417 SG CYS A 31 4.712 0.922 4.010 1.00 0.00 S ATOM 0 H CYS A 31 4.405 -1.822 2.239 1.00 0.00 H new ATOM 0 HA CYS A 31 4.540 0.828 0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.477 -0.304 2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.380 1.338 2.331 1.00 0.00 H new ATOM 422 N SER A 32 5.556 -0.744 -0.881 1.00 0.00 N ATOM 423 CA SER A 32 6.364 -1.359 -1.938 1.00 0.00 C ATOM 424 C SER A 32 7.497 -0.448 -2.415 1.00 0.00 C ATOM 425 O SER A 32 7.261 0.663 -2.900 1.00 0.00 O ATOM 426 CB SER A 32 5.479 -1.749 -3.117 1.00 0.00 C ATOM 427 OG SER A 32 4.690 -2.887 -2.813 1.00 0.00 O ATOM 0 H SER A 32 4.655 -0.384 -1.196 1.00 0.00 H new ATOM 0 HA SER A 32 6.823 -2.250 -1.511 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.830 -0.913 -3.380 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.100 -1.956 -3.988 1.00 0.00 H new ATOM 0 HG SER A 32 4.021 -3.019 -3.517 1.00 0.00 H new ATOM 433 N ARG A 33 8.729 -0.939 -2.254 1.00 0.00 N ATOM 434 CA ARG A 33 9.930 -0.213 -2.677 1.00 0.00 C ATOM 435 C ARG A 33 10.468 -0.786 -3.993 1.00 0.00 C ATOM 436 O ARG A 33 11.112 -0.079 -4.772 1.00 0.00 O ATOM 437 CB ARG A 33 11.017 -0.230 -1.573 1.00 0.00 C ATOM 438 CG ARG A 33 11.339 -1.607 -0.980 1.00 0.00 C ATOM 439 CD ARG A 33 12.494 -2.277 -1.709 1.00 0.00 C ATOM 440 NE ARG A 33 12.784 -3.612 -1.173 1.00 0.00 N ATOM 441 CZ ARG A 33 13.795 -4.395 -1.579 1.00 0.00 C ATOM 442 NH1 ARG A 33 14.636 -3.996 -2.531 1.00 0.00 N ATOM 443 NH2 ARG A 33 13.963 -5.587 -1.024 1.00 0.00 N ATOM 0 H ARG A 33 8.922 -1.846 -1.829 1.00 0.00 H new ATOM 0 HA ARG A 33 9.654 0.828 -2.846 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.934 0.192 -1.985 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.698 0.428 -0.765 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.588 -1.499 0.076 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.455 -2.243 -1.036 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.256 -2.356 -2.770 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.384 -1.653 -1.628 1.00 0.00 H new ATOM 0 HE ARG A 33 12.173 -3.970 -0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.518 -3.081 -2.965 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.399 -4.606 -2.826 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.326 -5.904 -0.293 1.00 0.00 H new ATOM 0 HH22 ARG A 33 14.729 -6.188 -1.328 1.00 0.00 H new ATOM 457 N ALA A 34 10.188 -2.075 -4.216 1.00 0.00 N ATOM 458 CA ALA A 34 10.607 -2.778 -5.428 1.00 0.00 C ATOM 459 C ALA A 34 9.417 -3.021 -6.357 1.00 0.00 C ATOM 460 O ALA A 34 9.583 -3.123 -7.576 1.00 0.00 O ATOM 461 CB ALA A 34 11.278 -4.096 -5.072 1.00 0.00 C ATOM 0 H ALA A 34 9.665 -2.657 -3.561 1.00 0.00 H new ATOM 0 HA ALA A 34 11.326 -2.150 -5.953 1.00 0.00 H new ATOM 0 HB1 ALA A 34 11.584 -4.607 -5.985 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.154 -3.903 -4.453 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.577 -4.724 -4.522 1.00 0.00 H new ATOM 467 N ASN A 35 8.221 -3.112 -5.761 1.00 0.00 N ATOM 468 CA ASN A 35 6.981 -3.333 -6.511 1.00 0.00 C ATOM 469 C ASN A 35 6.285 -2.003 -6.830 1.00 0.00 C ATOM 470 O ASN A 35 5.461 -1.932 -7.747 1.00 0.00 O ATOM 471 CB ASN A 35 6.035 -4.252 -5.726 1.00 0.00 C ATOM 472 CG ASN A 35 5.227 -5.160 -6.633 1.00 0.00 C ATOM 473 OD1 ASN A 35 5.650 -6.271 -6.957 1.00 0.00 O ATOM 474 ND2 ASN A 35 4.055 -4.692 -7.049 1.00 0.00 N ATOM 0 H ASN A 35 8.087 -3.035 -4.753 1.00 0.00 H new ATOM 0 HA ASN A 35 7.240 -3.817 -7.453 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.616 -4.860 -5.032 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.357 -3.644 -5.127 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.468 -5.259 -7.661 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.743 -3.766 -6.757 1.00 0.00 H new ATOM 481 N GLY A 36 6.629 -0.957 -6.062 1.00 0.00 N ATOM 482 CA GLY A 36 6.053 0.367 -6.265 1.00 0.00 C ATOM 483 C GLY A 36 4.861 0.641 -5.367 1.00 0.00 C ATOM 484 O GLY A 36 3.778 0.089 -5.587 1.00 0.00 O ATOM 0 H GLY A 36 7.303 -1.010 -5.298 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.818 1.122 -6.083 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.747 0.468 -7.306 1.00 0.00 H new ATOM 488 N CYS A 37 5.063 1.499 -4.353 1.00 0.00 N ATOM 489 CA CYS A 37 3.996 1.864 -3.408 1.00 0.00 C ATOM 490 C CYS A 37 3.087 2.947 -4.007 1.00 0.00 C ATOM 491 O CYS A 37 3.450 3.587 -5.000 1.00 0.00 O ATOM 492 CB CYS A 37 4.588 2.317 -2.059 1.00 0.00 C ATOM 493 SG CYS A 37 6.140 3.261 -2.188 1.00 0.00 S ATOM 0 H CYS A 37 5.957 1.953 -4.167 1.00 0.00 H new ATOM 0 HA CYS A 37 3.387 0.979 -3.223 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.849 2.928 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.764 1.437 -1.441 1.00 0.00 H new ATOM 498 N GLN A 38 1.914 3.146 -3.396 1.00 0.00 N ATOM 499 CA GLN A 38 0.926 4.107 -3.908 1.00 0.00 C ATOM 500 C GLN A 38 0.887 5.408 -3.095 1.00 0.00 C ATOM 501 O GLN A 38 1.232 6.473 -3.615 1.00 0.00 O ATOM 502 CB GLN A 38 -0.472 3.459 -3.940 1.00 0.00 C ATOM 503 CG GLN A 38 -0.464 1.966 -4.259 1.00 0.00 C ATOM 504 CD GLN A 38 -0.362 1.678 -5.745 1.00 0.00 C ATOM 505 OE1 GLN A 38 -1.509 1.585 -6.409 1.00 0.00 O flip ATOM 506 NE2 GLN A 38 0.733 1.540 -6.290 1.00 0.00 N flip ATOM 0 H GLN A 38 1.624 2.657 -2.549 1.00 0.00 H new ATOM 0 HA GLN A 38 1.233 4.374 -4.919 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.952 3.610 -2.973 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.082 3.974 -4.682 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.374 1.495 -3.745 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.374 1.512 -3.868 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.589 1.620 -5.742 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.784 1.346 -7.290 1.00 0.00 H new ATOM 515 N SER A 39 0.468 5.313 -1.821 1.00 0.00 N ATOM 516 CA SER A 39 0.351 6.476 -0.929 1.00 0.00 C ATOM 517 C SER A 39 1.714 7.094 -0.581 1.00 0.00 C ATOM 518 O SER A 39 2.745 6.655 -1.098 1.00 0.00 O ATOM 519 CB SER A 39 -0.386 6.045 0.338 1.00 0.00 C ATOM 520 OG SER A 39 -1.764 5.840 0.080 1.00 0.00 O ATOM 0 H SER A 39 0.202 4.431 -1.384 1.00 0.00 H new ATOM 0 HA SER A 39 -0.210 7.253 -1.449 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.056 5.127 0.725 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.266 6.806 1.109 1.00 0.00 H new ATOM 0 HG SER A 39 -2.227 6.704 0.068 1.00 0.00 H new ATOM 526 N ASN A 40 1.700 8.128 0.291 1.00 0.00 N ATOM 527 CA ASN A 40 2.920 8.831 0.724 1.00 0.00 C ATOM 528 C ASN A 40 3.907 7.857 1.384 1.00 0.00 C ATOM 529 O ASN A 40 3.877 7.623 2.599 1.00 0.00 O ATOM 530 CB ASN A 40 2.557 9.976 1.681 1.00 0.00 C ATOM 531 CG ASN A 40 3.569 11.107 1.654 1.00 0.00 C ATOM 532 OD1 ASN A 40 3.443 12.050 0.873 1.00 0.00 O ATOM 533 ND2 ASN A 40 4.581 11.017 2.510 1.00 0.00 N ATOM 0 H ASN A 40 0.845 8.494 0.710 1.00 0.00 H new ATOM 0 HA ASN A 40 3.408 9.254 -0.154 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.575 10.367 1.417 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.482 9.585 2.696 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.292 11.747 2.537 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.647 10.217 3.140 1.00 0.00 H new ATOM 540 N CYS A 41 4.759 7.281 0.542 1.00 0.00 N ATOM 541 CA CYS A 41 5.756 6.309 0.972 1.00 0.00 C ATOM 542 C CYS A 41 7.174 6.795 0.670 1.00 0.00 C ATOM 543 O CYS A 41 7.378 7.625 -0.221 1.00 0.00 O ATOM 544 CB CYS A 41 5.490 4.982 0.248 1.00 0.00 C ATOM 545 SG CYS A 41 5.617 5.119 -1.570 1.00 0.00 S ATOM 0 H CYS A 41 4.777 7.476 -0.459 1.00 0.00 H new ATOM 0 HA CYS A 41 5.678 6.174 2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.200 4.234 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.494 4.625 0.511 1.00 0.00 H new ATOM 550 N ARG A 42 8.155 6.264 1.432 1.00 0.00 N ATOM 551 CA ARG A 42 9.597 6.601 1.281 1.00 0.00 C ATOM 552 C ARG A 42 9.904 8.081 1.595 1.00 0.00 C ATOM 553 O ARG A 42 11.025 8.553 1.363 1.00 0.00 O ATOM 554 CB ARG A 42 10.111 6.231 -0.129 1.00 0.00 C ATOM 555 CG ARG A 42 10.109 4.733 -0.415 1.00 0.00 C ATOM 556 CD ARG A 42 10.416 4.429 -1.877 1.00 0.00 C ATOM 557 NE ARG A 42 9.310 4.802 -2.770 1.00 0.00 N ATOM 558 CZ ARG A 42 9.385 4.826 -4.109 1.00 0.00 C ATOM 559 NH1 ARG A 42 10.510 4.501 -4.743 1.00 0.00 N ATOM 560 NH2 ARG A 42 8.321 5.179 -4.817 1.00 0.00 N ATOM 0 H ARG A 42 7.974 5.587 2.173 1.00 0.00 H new ATOM 0 HA ARG A 42 10.129 6.001 2.020 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.494 6.734 -0.873 1.00 0.00 H new ATOM 0 HB3 ARG A 42 11.126 6.612 -0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 42 10.847 4.242 0.220 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.136 4.316 -0.155 1.00 0.00 H new ATOM 0 HD2 ARG A 42 11.317 4.965 -2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.626 3.365 -1.988 1.00 0.00 H new ATOM 0 HE ARG A 42 8.422 5.061 -2.341 1.00 0.00 H new ATOM 0 HH11 ARG A 42 11.335 4.227 -4.210 1.00 0.00 H new ATOM 0 HH12 ARG A 42 10.546 4.526 -5.762 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.453 5.430 -4.343 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.370 5.200 -5.836 1.00 0.00 H new ATOM 574 N GLY A 43 8.911 8.796 2.139 1.00 0.00 N ATOM 575 CA GLY A 43 9.082 10.203 2.478 1.00 0.00 C ATOM 576 C GLY A 43 8.496 11.130 1.430 1.00 0.00 C ATOM 577 O GLY A 43 7.500 10.742 0.782 1.00 0.00 O ATOM 578 OXT GLY A 43 9.032 12.245 1.259 1.00 0.00 O ATOM 0 H GLY A 43 7.987 8.420 2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.608 10.402 3.439 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.144 10.418 2.595 1.00 0.00 H new TER 582 GLY A 43