USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 216 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 5 GLN : amide:sc= 0.797 K(o=0.72,f=-4.5!) USER MOD Set 1.2: A 9 GLN : amide:sc= -0.0746 K(o=0.72,f=-4!) USER MOD Single : A 1 ASP N :NH3+ -175:sc= -0.42 (180deg=-0.45) USER MOD Single : A 6 SER OG : rot 74:sc= -0.142 USER MOD Single : A 10 CYS SG : rot 180:sc= -1.21 USER MOD Single : A 11 ASN : amide:sc= -0.651 K(o=-0.65,f=-5.5!) USER MOD Single : A 13 GLN : amide:sc= -0.228 K(o=-0.23,f=-3.3!) USER MOD Single : A 16 HIS : no HE2:sc= -1.35 K(o=-1.3,f=-3.7!) USER MOD Single : A 17 ASN : amide:sc= -0.117 X(o=-0.12,f=-0.1) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0285 USER MOD Single : A 24 LYS NZ :NH3+ -131:sc=-0.00434 (180deg=-0.156) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.539 K(o=-0.54,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.464 -11.272 -2.636 1.00 0.56 N ATOM 2 CA ASP A 1 0.081 -11.144 -4.008 1.00 0.47 C ATOM 3 C ASP A 1 0.602 -9.726 -4.233 1.00 0.33 C ATOM 4 O ASP A 1 0.830 -9.073 -3.227 1.00 0.35 O ATOM 5 CB ASP A 1 -0.943 -11.601 -5.051 1.00 0.65 C ATOM 6 CG ASP A 1 -0.259 -11.910 -6.367 1.00 1.85 C ATOM 7 OD1 ASP A 1 0.305 -13.016 -6.464 1.00 3.12 O ATOM 8 OD2 ASP A 1 -0.246 -10.986 -7.206 1.00 2.85 O ATOM 0 H1 ASP A 1 -0.738 -12.260 -2.462 1.00 0.56 H new ATOM 0 H2 ASP A 1 0.261 -10.988 -1.947 1.00 0.56 H new ATOM 0 H3 ASP A 1 -1.298 -10.658 -2.535 1.00 0.56 H new ATOM 0 HA ASP A 1 0.935 -11.811 -4.128 1.00 0.47 H new ATOM 0 HB2 ASP A 1 -1.468 -12.486 -4.691 1.00 0.65 H new ATOM 0 HB3 ASP A 1 -1.693 -10.824 -5.198 1.00 0.65 H new ATOM 13 N LEU A 2 0.810 -9.235 -5.466 1.00 0.33 N ATOM 14 CA LEU A 2 1.521 -7.977 -5.716 1.00 0.30 C ATOM 15 C LEU A 2 0.942 -6.829 -4.884 1.00 0.28 C ATOM 16 O LEU A 2 1.673 -6.038 -4.297 1.00 0.39 O ATOM 17 CB LEU A 2 1.538 -7.597 -7.209 1.00 0.31 C ATOM 18 CG LEU A 2 2.088 -8.634 -8.202 1.00 0.51 C ATOM 19 CD1 LEU A 2 2.153 -7.999 -9.598 1.00 1.60 C ATOM 20 CD2 LEU A 2 3.483 -9.138 -7.817 1.00 1.24 C ATOM 0 H LEU A 2 0.489 -9.701 -6.315 1.00 0.33 H new ATOM 0 HA LEU A 2 2.553 -8.145 -5.407 1.00 0.30 H new ATOM 0 HB2 LEU A 2 0.517 -7.356 -7.506 1.00 0.31 H new ATOM 0 HB3 LEU A 2 2.125 -6.685 -7.317 1.00 0.31 H new ATOM 0 HG LEU A 2 1.416 -9.492 -8.188 1.00 0.51 H new ATOM 0 HD11 LEU A 2 2.542 -8.726 -10.311 1.00 1.60 H new ATOM 0 HD12 LEU A 2 1.154 -7.690 -9.904 1.00 1.60 H new ATOM 0 HD13 LEU A 2 2.810 -7.129 -9.572 1.00 1.60 H new ATOM 0 HD21 LEU A 2 3.822 -9.868 -8.552 1.00 1.24 H new ATOM 0 HD22 LEU A 2 4.178 -8.299 -7.791 1.00 1.24 H new ATOM 0 HD23 LEU A 2 3.442 -9.606 -6.834 1.00 1.24 H new ATOM 32 N CYS A 3 -0.386 -6.754 -4.820 1.00 0.24 N ATOM 33 CA CYS A 3 -1.076 -5.739 -4.033 1.00 0.22 C ATOM 34 C CYS A 3 -0.661 -5.786 -2.563 1.00 0.22 C ATOM 35 O CYS A 3 -0.094 -4.841 -2.030 1.00 0.24 O ATOM 36 CB CYS A 3 -2.588 -5.915 -4.144 1.00 0.26 C ATOM 37 SG CYS A 3 -3.508 -4.801 -3.047 1.00 0.30 S ATOM 0 H CYS A 3 -1.010 -7.394 -5.311 1.00 0.24 H new ATOM 0 HA CYS A 3 -0.792 -4.767 -4.436 1.00 0.22 H new ATOM 0 HB2 CYS A 3 -2.895 -5.738 -5.175 1.00 0.26 H new ATOM 0 HB3 CYS A 3 -2.847 -6.947 -3.907 1.00 0.26 H new ATOM 42 N GLU A 4 -0.942 -6.906 -1.906 1.00 0.27 N ATOM 43 CA GLU A 4 -0.519 -7.160 -0.533 1.00 0.31 C ATOM 44 C GLU A 4 0.975 -6.889 -0.361 1.00 0.30 C ATOM 45 O GLU A 4 1.371 -6.230 0.596 1.00 0.36 O ATOM 46 CB GLU A 4 -0.870 -8.603 -0.198 1.00 0.40 C ATOM 47 CG GLU A 4 -0.202 -9.166 1.061 1.00 0.53 C ATOM 48 CD GLU A 4 -0.610 -10.624 1.208 1.00 1.17 C ATOM 49 OE1 GLU A 4 -0.607 -11.300 0.148 1.00 2.03 O ATOM 50 OE2 GLU A 4 -0.928 -11.016 2.350 1.00 1.90 O ATOM 0 H GLU A 4 -1.476 -7.672 -2.316 1.00 0.27 H new ATOM 0 HA GLU A 4 -1.034 -6.488 0.153 1.00 0.31 H new ATOM 0 HB2 GLU A 4 -1.951 -8.678 -0.080 1.00 0.40 H new ATOM 0 HB3 GLU A 4 -0.597 -9.232 -1.046 1.00 0.40 H new ATOM 0 HG2 GLU A 4 0.882 -9.081 0.986 1.00 0.53 H new ATOM 0 HG3 GLU A 4 -0.506 -8.596 1.939 1.00 0.53 H new ATOM 57 N GLN A 5 1.808 -7.372 -1.285 1.00 0.30 N ATOM 58 CA GLN A 5 3.232 -7.086 -1.292 1.00 0.34 C ATOM 59 C GLN A 5 3.474 -5.572 -1.182 1.00 0.28 C ATOM 60 O GLN A 5 4.390 -5.156 -0.482 1.00 0.33 O ATOM 61 CB GLN A 5 3.876 -7.658 -2.567 1.00 0.49 C ATOM 62 CG GLN A 5 5.387 -7.845 -2.424 1.00 1.79 C ATOM 63 CD GLN A 5 5.725 -9.203 -1.817 1.00 2.42 C ATOM 64 OE1 GLN A 5 5.694 -9.379 -0.602 1.00 3.62 O ATOM 65 NE2 GLN A 5 6.034 -10.186 -2.658 1.00 3.08 N ATOM 0 H GLN A 5 1.506 -7.975 -2.050 1.00 0.30 H new ATOM 0 HA GLN A 5 3.696 -7.564 -0.429 1.00 0.34 H new ATOM 0 HB2 GLN A 5 3.415 -8.617 -2.805 1.00 0.49 H new ATOM 0 HB3 GLN A 5 3.673 -6.990 -3.404 1.00 0.49 H new ATOM 0 HG2 GLN A 5 5.861 -7.754 -3.402 1.00 1.79 H new ATOM 0 HG3 GLN A 5 5.795 -7.053 -1.797 1.00 1.79 H new ATOM 0 HE21 GLN A 5 6.052 -10.011 -3.663 1.00 3.08 H new ATOM 0 HE22 GLN A 5 6.253 -11.115 -2.298 1.00 3.08 H new ATOM 74 N SER A 6 2.652 -4.731 -1.821 1.00 0.24 N ATOM 75 CA SER A 6 2.746 -3.286 -1.656 1.00 0.28 C ATOM 76 C SER A 6 2.542 -2.817 -0.219 1.00 0.32 C ATOM 77 O SER A 6 3.080 -1.793 0.172 1.00 0.48 O ATOM 78 CB SER A 6 1.753 -2.544 -2.548 1.00 0.47 C ATOM 79 OG SER A 6 1.776 -3.036 -3.867 1.00 1.32 O ATOM 0 H SER A 6 1.914 -5.033 -2.457 1.00 0.24 H new ATOM 0 HA SER A 6 3.768 -3.047 -1.951 1.00 0.28 H new ATOM 0 HB2 SER A 6 0.748 -2.646 -2.138 1.00 0.47 H new ATOM 0 HB3 SER A 6 1.990 -1.480 -2.551 1.00 0.47 H new ATOM 0 HG SER A 6 1.329 -3.907 -3.899 1.00 1.32 H new ATOM 85 N ALA A 7 1.765 -3.528 0.588 1.00 0.37 N ATOM 86 CA ALA A 7 1.681 -3.214 2.004 1.00 0.52 C ATOM 87 C ALA A 7 2.922 -3.785 2.684 1.00 0.58 C ATOM 88 O ALA A 7 3.619 -3.099 3.426 1.00 0.70 O ATOM 89 CB ALA A 7 0.375 -3.756 2.593 1.00 0.64 C ATOM 0 H ALA A 7 1.191 -4.316 0.289 1.00 0.37 H new ATOM 0 HA ALA A 7 1.660 -2.137 2.169 1.00 0.52 H new ATOM 0 HB1 ALA A 7 0.326 -3.513 3.654 1.00 0.64 H new ATOM 0 HB2 ALA A 7 -0.472 -3.303 2.078 1.00 0.64 H new ATOM 0 HB3 ALA A 7 0.340 -4.838 2.466 1.00 0.64 H new ATOM 95 N LEU A 8 3.221 -5.043 2.374 1.00 0.58 N ATOM 96 CA LEU A 8 4.223 -5.856 3.044 1.00 0.72 C ATOM 97 C LEU A 8 5.611 -5.212 2.957 1.00 0.67 C ATOM 98 O LEU A 8 6.302 -5.064 3.960 1.00 0.76 O ATOM 99 CB LEU A 8 4.218 -7.260 2.414 1.00 0.86 C ATOM 100 CG LEU A 8 4.202 -8.437 3.394 1.00 0.81 C ATOM 101 CD1 LEU A 8 4.588 -9.722 2.655 1.00 2.14 C ATOM 102 CD2 LEU A 8 5.088 -8.269 4.636 1.00 1.55 C ATOM 0 H LEU A 8 2.751 -5.541 1.618 1.00 0.58 H new ATOM 0 HA LEU A 8 3.979 -5.933 4.104 1.00 0.72 H new ATOM 0 HB2 LEU A 8 3.346 -7.342 1.765 1.00 0.86 H new ATOM 0 HB3 LEU A 8 5.099 -7.354 1.779 1.00 0.86 H new ATOM 0 HG LEU A 8 3.182 -8.484 3.774 1.00 0.81 H new ATOM 0 HD11 LEU A 8 4.577 -10.560 3.352 1.00 2.14 H new ATOM 0 HD12 LEU A 8 3.875 -9.908 1.852 1.00 2.14 H new ATOM 0 HD13 LEU A 8 5.588 -9.613 2.234 1.00 2.14 H new ATOM 0 HD21 LEU A 8 5.006 -9.156 5.264 1.00 1.55 H new ATOM 0 HD22 LEU A 8 6.125 -8.138 4.328 1.00 1.55 H new ATOM 0 HD23 LEU A 8 4.763 -7.394 5.199 1.00 1.55 H new ATOM 114 N GLN A 9 6.020 -4.843 1.739 1.00 0.56 N ATOM 115 CA GLN A 9 7.254 -4.125 1.452 1.00 0.54 C ATOM 116 C GLN A 9 7.059 -2.608 1.567 1.00 0.43 C ATOM 117 O GLN A 9 7.999 -1.864 1.301 1.00 0.50 O ATOM 118 CB GLN A 9 7.767 -4.485 0.041 1.00 0.57 C ATOM 119 CG GLN A 9 8.752 -5.665 0.014 1.00 0.88 C ATOM 120 CD GLN A 9 8.087 -7.005 -0.263 1.00 0.90 C ATOM 121 OE1 GLN A 9 8.295 -7.599 -1.316 1.00 1.74 O ATOM 122 NE2 GLN A 9 7.278 -7.491 0.668 1.00 0.99 N ATOM 0 H GLN A 9 5.477 -5.046 0.900 1.00 0.56 H new ATOM 0 HA GLN A 9 7.995 -4.428 2.192 1.00 0.54 H new ATOM 0 HB2 GLN A 9 6.914 -4.723 -0.594 1.00 0.57 H new ATOM 0 HB3 GLN A 9 8.253 -3.610 -0.392 1.00 0.57 H new ATOM 0 HG2 GLN A 9 9.508 -5.479 -0.749 1.00 0.88 H new ATOM 0 HG3 GLN A 9 9.271 -5.717 0.971 1.00 0.88 H new ATOM 0 HE21 GLN A 9 7.126 -6.972 1.533 1.00 0.99 H new ATOM 0 HE22 GLN A 9 6.807 -8.384 0.519 1.00 0.99 H new ATOM 131 N CYS A 10 5.868 -2.135 1.951 1.00 0.42 N ATOM 132 CA CYS A 10 5.597 -0.717 2.169 1.00 0.42 C ATOM 133 C CYS A 10 5.655 0.073 0.854 1.00 0.51 C ATOM 134 O CYS A 10 6.039 1.244 0.832 1.00 0.71 O ATOM 135 CB CYS A 10 6.593 -0.168 3.203 1.00 0.57 C ATOM 136 SG CYS A 10 6.038 1.234 4.185 1.00 1.16 S ATOM 0 H CYS A 10 5.060 -2.735 2.120 1.00 0.42 H new ATOM 0 HA CYS A 10 4.585 -0.601 2.556 1.00 0.42 H new ATOM 0 HB2 CYS A 10 6.860 -0.977 3.883 1.00 0.57 H new ATOM 0 HB3 CYS A 10 7.504 0.121 2.679 1.00 0.57 H new ATOM 0 HG CYS A 10 6.978 1.585 5.011 1.00 1.16 H new ATOM 141 N ASN A 11 5.299 -0.560 -0.271 1.00 0.52 N ATOM 142 CA ASN A 11 5.509 0.024 -1.580 1.00 0.48 C ATOM 143 C ASN A 11 4.336 0.932 -1.881 1.00 0.44 C ATOM 144 O ASN A 11 3.424 0.566 -2.620 1.00 0.40 O ATOM 145 CB ASN A 11 5.747 -1.027 -2.676 1.00 0.46 C ATOM 146 CG ASN A 11 6.183 -0.409 -4.000 1.00 0.37 C ATOM 147 OD1 ASN A 11 5.683 -0.749 -5.062 1.00 1.29 O ATOM 148 ND2 ASN A 11 7.198 0.454 -3.973 1.00 1.59 N ATOM 0 H ASN A 11 4.862 -1.482 -0.289 1.00 0.52 H new ATOM 0 HA ASN A 11 6.428 0.609 -1.570 1.00 0.48 H new ATOM 0 HB2 ASN A 11 6.509 -1.730 -2.340 1.00 0.46 H new ATOM 0 HB3 ASN A 11 4.832 -1.598 -2.830 1.00 0.46 H new ATOM 0 HD21 ASN A 11 7.565 0.837 -4.844 1.00 1.59 H new ATOM 0 HD22 ASN A 11 7.608 0.731 -3.081 1.00 1.59 H new ATOM 155 N GLU A 12 4.440 2.151 -1.350 1.00 0.50 N ATOM 156 CA GLU A 12 3.681 3.317 -1.763 1.00 0.43 C ATOM 157 C GLU A 12 3.370 3.264 -3.269 1.00 0.35 C ATOM 158 O GLU A 12 2.226 3.464 -3.655 1.00 0.38 O ATOM 159 CB GLU A 12 4.458 4.568 -1.314 1.00 0.56 C ATOM 160 CG GLU A 12 3.906 5.891 -1.866 1.00 0.80 C ATOM 161 CD GLU A 12 4.434 6.262 -3.250 1.00 2.25 C ATOM 162 OE1 GLU A 12 5.364 5.571 -3.720 1.00 3.49 O ATOM 163 OE2 GLU A 12 3.895 7.243 -3.803 1.00 3.19 O ATOM 0 H GLU A 12 5.086 2.354 -0.587 1.00 0.50 H new ATOM 0 HA GLU A 12 2.702 3.347 -1.285 1.00 0.43 H new ATOM 0 HB2 GLU A 12 4.453 4.613 -0.225 1.00 0.56 H new ATOM 0 HB3 GLU A 12 5.498 4.465 -1.624 1.00 0.56 H new ATOM 0 HG2 GLU A 12 2.819 5.828 -1.909 1.00 0.80 H new ATOM 0 HG3 GLU A 12 4.151 6.693 -1.169 1.00 0.80 H new ATOM 170 N GLN A 13 4.327 2.895 -4.120 1.00 0.35 N ATOM 171 CA GLN A 13 4.121 2.913 -5.564 1.00 0.33 C ATOM 172 C GLN A 13 3.113 1.844 -5.951 1.00 0.29 C ATOM 173 O GLN A 13 2.090 2.094 -6.581 1.00 0.29 O ATOM 174 CB GLN A 13 5.481 2.681 -6.230 1.00 0.38 C ATOM 175 CG GLN A 13 5.498 1.948 -7.584 1.00 0.40 C ATOM 176 CD GLN A 13 4.753 2.739 -8.668 1.00 2.12 C ATOM 177 OE1 GLN A 13 4.152 3.775 -8.409 1.00 3.45 O ATOM 178 NE2 GLN A 13 4.778 2.259 -9.907 1.00 3.14 N ATOM 0 H GLN A 13 5.253 2.580 -3.832 1.00 0.35 H new ATOM 0 HA GLN A 13 3.718 3.870 -5.895 1.00 0.33 H new ATOM 0 HB2 GLN A 13 5.957 3.652 -6.368 1.00 0.38 H new ATOM 0 HB3 GLN A 13 6.103 2.117 -5.535 1.00 0.38 H new ATOM 0 HG2 GLN A 13 6.529 1.785 -7.897 1.00 0.40 H new ATOM 0 HG3 GLN A 13 5.040 0.965 -7.471 1.00 0.40 H new ATOM 0 HE21 GLN A 13 5.282 1.396 -10.109 1.00 3.14 H new ATOM 0 HE22 GLN A 13 4.293 2.754 -10.656 1.00 3.14 H new ATOM 187 N GLY A 14 3.447 0.619 -5.580 1.00 0.28 N ATOM 188 CA GLY A 14 2.681 -0.584 -5.808 1.00 0.27 C ATOM 189 C GLY A 14 1.281 -0.464 -5.229 1.00 0.23 C ATOM 190 O GLY A 14 0.357 -1.099 -5.729 1.00 0.33 O ATOM 0 H GLY A 14 4.316 0.432 -5.080 1.00 0.28 H new ATOM 0 HA2 GLY A 14 2.619 -0.781 -6.878 1.00 0.27 H new ATOM 0 HA3 GLY A 14 3.192 -1.434 -5.357 1.00 0.27 H new ATOM 194 N CYS A 15 1.086 0.338 -4.183 1.00 0.21 N ATOM 195 CA CYS A 15 -0.257 0.645 -3.711 1.00 0.22 C ATOM 196 C CYS A 15 -1.111 1.303 -4.808 1.00 0.24 C ATOM 197 O CYS A 15 -2.326 1.162 -4.808 1.00 0.32 O ATOM 198 CB CYS A 15 -0.217 1.520 -2.459 1.00 0.24 C ATOM 199 SG CYS A 15 0.390 0.749 -0.933 1.00 0.21 S ATOM 0 H CYS A 15 1.836 0.782 -3.653 1.00 0.21 H new ATOM 0 HA CYS A 15 -0.729 -0.302 -3.450 1.00 0.22 H new ATOM 0 HB2 CYS A 15 0.408 2.387 -2.672 1.00 0.24 H new ATOM 0 HB3 CYS A 15 -1.225 1.891 -2.273 1.00 0.24 H new ATOM 204 N HIS A 16 -0.507 2.022 -5.752 1.00 0.24 N ATOM 205 CA HIS A 16 -1.190 2.519 -6.948 1.00 0.24 C ATOM 206 C HIS A 16 -1.052 1.537 -8.110 1.00 0.23 C ATOM 207 O HIS A 16 -1.986 1.356 -8.886 1.00 0.27 O ATOM 208 CB HIS A 16 -0.644 3.896 -7.354 1.00 0.26 C ATOM 209 CG HIS A 16 -0.896 4.972 -6.331 1.00 0.27 C ATOM 210 ND1 HIS A 16 -1.684 6.088 -6.501 1.00 0.74 N ATOM 211 CD2 HIS A 16 -0.386 5.014 -5.064 1.00 0.86 C ATOM 212 CE1 HIS A 16 -1.667 6.772 -5.343 1.00 0.51 C ATOM 213 NE2 HIS A 16 -0.915 6.141 -4.432 1.00 0.67 N ATOM 0 H HIS A 16 0.479 2.279 -5.709 1.00 0.24 H new ATOM 0 HA HIS A 16 -2.248 2.618 -6.707 1.00 0.24 H new ATOM 0 HB2 HIS A 16 0.429 3.815 -7.527 1.00 0.26 H new ATOM 0 HB3 HIS A 16 -1.098 4.193 -8.300 1.00 0.26 H new ATOM 0 HD1 HIS A 16 -2.188 6.348 -7.349 1.00 0.74 H new ATOM 0 HD2 HIS A 16 0.302 4.304 -4.630 1.00 0.86 H new ATOM 0 HE1 HIS A 16 -2.188 7.702 -5.171 1.00 0.51 H new ATOM 221 N ASN A 17 0.143 0.971 -8.280 1.00 0.22 N ATOM 222 CA ASN A 17 0.515 0.260 -9.496 1.00 0.25 C ATOM 223 C ASN A 17 0.049 -1.195 -9.482 1.00 0.23 C ATOM 224 O ASN A 17 -0.396 -1.713 -10.502 1.00 0.31 O ATOM 225 CB ASN A 17 2.034 0.360 -9.687 1.00 0.30 C ATOM 226 CG ASN A 17 2.418 0.561 -11.147 1.00 0.41 C ATOM 227 OD1 ASN A 17 3.050 -0.293 -11.759 1.00 1.26 O ATOM 228 ND2 ASN A 17 2.076 1.721 -11.704 1.00 1.80 N ATOM 0 H ASN A 17 0.880 0.995 -7.575 1.00 0.22 H new ATOM 0 HA ASN A 17 0.010 0.729 -10.341 1.00 0.25 H new ATOM 0 HB2 ASN A 17 2.419 1.190 -9.094 1.00 0.30 H new ATOM 0 HB3 ASN A 17 2.506 -0.547 -9.310 1.00 0.30 H new ATOM 0 HD21 ASN A 17 2.340 1.921 -12.669 1.00 1.80 H new ATOM 0 HD22 ASN A 17 1.550 2.410 -11.166 1.00 1.80 H new ATOM 235 N PHE A 18 0.203 -1.868 -8.339 1.00 0.20 N ATOM 236 CA PHE A 18 -0.087 -3.279 -8.155 1.00 0.21 C ATOM 237 C PHE A 18 -1.486 -3.458 -7.557 1.00 0.24 C ATOM 238 O PHE A 18 -2.267 -4.272 -8.044 1.00 0.28 O ATOM 239 CB PHE A 18 0.965 -3.914 -7.233 1.00 0.22 C ATOM 240 CG PHE A 18 2.439 -3.706 -7.558 1.00 0.23 C ATOM 241 CD1 PHE A 18 2.872 -3.319 -8.842 1.00 2.08 C ATOM 242 CD2 PHE A 18 3.394 -3.890 -6.538 1.00 2.12 C ATOM 243 CE1 PHE A 18 4.218 -2.978 -9.060 1.00 2.12 C ATOM 244 CE2 PHE A 18 4.739 -3.545 -6.754 1.00 2.14 C ATOM 245 CZ PHE A 18 5.148 -3.066 -8.010 1.00 0.53 C ATOM 0 H PHE A 18 0.546 -1.422 -7.489 1.00 0.20 H new ATOM 0 HA PHE A 18 -0.055 -3.775 -9.125 1.00 0.21 H new ATOM 0 HB2 PHE A 18 0.792 -3.538 -6.225 1.00 0.22 H new ATOM 0 HB3 PHE A 18 0.779 -4.988 -7.209 1.00 0.22 H new ATOM 0 HD1 PHE A 18 2.168 -3.284 -9.660 1.00 2.08 H new ATOM 0 HD2 PHE A 18 3.091 -4.298 -5.585 1.00 2.12 H new ATOM 0 HE1 PHE A 18 4.538 -2.647 -10.037 1.00 2.12 H new ATOM 0 HE2 PHE A 18 5.458 -3.648 -5.955 1.00 2.14 H new ATOM 0 HZ PHE A 18 6.174 -2.766 -8.168 1.00 0.53 H new ATOM 255 N CYS A 19 -1.799 -2.726 -6.482 1.00 0.25 N ATOM 256 CA CYS A 19 -3.138 -2.730 -5.909 1.00 0.23 C ATOM 257 C CYS A 19 -4.097 -2.007 -6.846 1.00 0.20 C ATOM 258 O CYS A 19 -3.715 -1.077 -7.551 1.00 0.25 O ATOM 259 CB CYS A 19 -3.184 -2.071 -4.526 1.00 0.25 C ATOM 260 SG CYS A 19 -2.489 -2.982 -3.135 1.00 0.26 S ATOM 0 H CYS A 19 -1.136 -2.123 -5.994 1.00 0.25 H new ATOM 0 HA CYS A 19 -3.436 -3.771 -5.787 1.00 0.23 H new ATOM 0 HB2 CYS A 19 -2.664 -1.115 -4.593 1.00 0.25 H new ATOM 0 HB3 CYS A 19 -4.226 -1.851 -4.295 1.00 0.25 H new ATOM 265 N SER A 20 -5.359 -2.436 -6.833 1.00 0.18 N ATOM 266 CA SER A 20 -6.420 -1.773 -7.572 1.00 0.20 C ATOM 267 C SER A 20 -6.755 -0.438 -6.893 1.00 0.21 C ATOM 268 O SER A 20 -6.446 -0.254 -5.716 1.00 0.22 O ATOM 269 CB SER A 20 -7.643 -2.706 -7.654 1.00 0.34 C ATOM 270 OG SER A 20 -7.880 -3.064 -9.001 1.00 2.23 O ATOM 0 H SER A 20 -5.669 -3.254 -6.308 1.00 0.18 H new ATOM 0 HA SER A 20 -6.100 -1.555 -8.591 1.00 0.20 H new ATOM 0 HB2 SER A 20 -7.471 -3.600 -7.055 1.00 0.34 H new ATOM 0 HB3 SER A 20 -8.520 -2.209 -7.240 1.00 0.34 H new ATOM 0 HG SER A 20 -8.657 -3.659 -9.049 1.00 2.23 H new ATOM 276 N PRO A 21 -7.415 0.495 -7.600 1.00 0.31 N ATOM 277 CA PRO A 21 -7.694 1.824 -7.081 1.00 0.42 C ATOM 278 C PRO A 21 -8.518 1.817 -5.787 1.00 0.44 C ATOM 279 O PRO A 21 -8.442 2.784 -5.034 1.00 0.50 O ATOM 280 CB PRO A 21 -8.377 2.592 -8.215 1.00 0.56 C ATOM 281 CG PRO A 21 -8.891 1.507 -9.160 1.00 0.51 C ATOM 282 CD PRO A 21 -7.894 0.364 -8.967 1.00 0.36 C ATOM 0 HA PRO A 21 -6.766 2.313 -6.783 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -9.193 3.210 -7.840 1.00 0.56 H new ATOM 0 HB3 PRO A 21 -7.678 3.259 -8.720 1.00 0.56 H new ATOM 0 HG2 PRO A 21 -9.906 1.201 -8.906 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -8.911 1.852 -10.194 1.00 0.51 H new ATOM 0 HD2 PRO A 21 -8.370 -0.604 -9.125 1.00 0.36 H new ATOM 0 HD3 PRO A 21 -7.072 0.435 -9.680 1.00 0.36 H new ATOM 290 N GLU A 22 -9.289 0.753 -5.516 1.00 0.44 N ATOM 291 CA GLU A 22 -10.063 0.671 -4.274 1.00 0.52 C ATOM 292 C GLU A 22 -9.134 0.305 -3.121 1.00 0.40 C ATOM 293 O GLU A 22 -9.291 0.796 -2.005 1.00 0.37 O ATOM 294 CB GLU A 22 -11.221 -0.341 -4.375 1.00 0.65 C ATOM 295 CG GLU A 22 -12.603 0.333 -4.362 1.00 0.84 C ATOM 296 CD GLU A 22 -12.911 1.116 -3.094 1.00 2.36 C ATOM 297 OE1 GLU A 22 -13.249 0.453 -2.092 1.00 3.47 O ATOM 298 OE2 GLU A 22 -12.822 2.362 -3.164 1.00 3.60 O ATOM 0 H GLU A 22 -9.391 -0.052 -6.134 1.00 0.44 H new ATOM 0 HA GLU A 22 -10.511 1.648 -4.092 1.00 0.52 H new ATOM 0 HB2 GLU A 22 -11.113 -0.920 -5.292 1.00 0.65 H new ATOM 0 HB3 GLU A 22 -11.157 -1.044 -3.545 1.00 0.65 H new ATOM 0 HG2 GLU A 22 -12.673 1.007 -5.216 1.00 0.84 H new ATOM 0 HG3 GLU A 22 -13.368 -0.432 -4.496 1.00 0.84 H new ATOM 305 N ASP A 23 -8.145 -0.550 -3.395 1.00 0.37 N ATOM 306 CA ASP A 23 -7.189 -0.953 -2.380 1.00 0.30 C ATOM 307 C ASP A 23 -6.205 0.182 -2.163 1.00 0.27 C ATOM 308 O ASP A 23 -5.785 0.405 -1.039 1.00 0.31 O ATOM 309 CB ASP A 23 -6.475 -2.254 -2.761 1.00 0.34 C ATOM 310 CG ASP A 23 -7.191 -3.472 -2.204 1.00 0.43 C ATOM 311 OD1 ASP A 23 -7.030 -3.726 -0.992 1.00 1.38 O ATOM 312 OD2 ASP A 23 -7.883 -4.125 -3.015 1.00 1.63 O ATOM 0 H ASP A 23 -7.992 -0.971 -4.311 1.00 0.37 H new ATOM 0 HA ASP A 23 -7.716 -1.157 -1.448 1.00 0.30 H new ATOM 0 HB2 ASP A 23 -6.415 -2.332 -3.847 1.00 0.34 H new ATOM 0 HB3 ASP A 23 -5.452 -2.231 -2.386 1.00 0.34 H new ATOM 317 N LYS A 24 -5.856 0.925 -3.217 1.00 0.27 N ATOM 318 CA LYS A 24 -4.938 2.057 -3.175 1.00 0.28 C ATOM 319 C LYS A 24 -5.015 2.891 -1.884 1.00 0.27 C ATOM 320 O LYS A 24 -4.006 2.971 -1.188 1.00 0.27 O ATOM 321 CB LYS A 24 -5.087 2.885 -4.460 1.00 0.36 C ATOM 322 CG LYS A 24 -4.144 4.093 -4.609 1.00 0.60 C ATOM 323 CD LYS A 24 -4.913 5.400 -4.890 1.00 0.80 C ATOM 324 CE LYS A 24 -5.231 6.185 -3.605 1.00 2.27 C ATOM 325 NZ LYS A 24 -6.574 6.803 -3.636 1.00 2.63 N ATOM 0 H LYS A 24 -6.219 0.745 -4.153 1.00 0.27 H new ATOM 0 HA LYS A 24 -3.924 1.659 -3.140 1.00 0.28 H new ATOM 0 HB2 LYS A 24 -4.932 2.224 -5.312 1.00 0.36 H new ATOM 0 HB3 LYS A 24 -6.114 3.244 -4.518 1.00 0.36 H new ATOM 0 HG2 LYS A 24 -3.556 4.208 -3.698 1.00 0.60 H new ATOM 0 HG3 LYS A 24 -3.441 3.905 -5.421 1.00 0.60 H new ATOM 0 HD2 LYS A 24 -4.324 6.028 -5.559 1.00 0.80 H new ATOM 0 HD3 LYS A 24 -5.843 5.166 -5.409 1.00 0.80 H new ATOM 0 HE2 LYS A 24 -5.163 5.515 -2.748 1.00 2.27 H new ATOM 0 HE3 LYS A 24 -4.480 6.962 -3.463 1.00 2.27 H new ATOM 0 HZ1 LYS A 24 -6.503 7.803 -3.358 1.00 2.63 H new ATOM 0 HZ2 LYS A 24 -6.964 6.738 -4.598 1.00 2.63 H new ATOM 0 HZ3 LYS A 24 -7.201 6.304 -2.974 1.00 2.63 H new ATOM 339 N PRO A 25 -6.142 3.531 -1.518 1.00 0.28 N ATOM 340 CA PRO A 25 -6.220 4.292 -0.279 1.00 0.31 C ATOM 341 C PRO A 25 -6.003 3.376 0.923 1.00 0.31 C ATOM 342 O PRO A 25 -5.253 3.712 1.832 1.00 0.32 O ATOM 343 CB PRO A 25 -7.609 4.934 -0.256 1.00 0.36 C ATOM 344 CG PRO A 25 -8.444 4.046 -1.177 1.00 0.36 C ATOM 345 CD PRO A 25 -7.428 3.523 -2.191 1.00 0.32 C ATOM 0 HA PRO A 25 -5.445 5.057 -0.226 1.00 0.31 H new ATOM 0 HB2 PRO A 25 -8.020 4.960 0.753 1.00 0.36 H new ATOM 0 HB3 PRO A 25 -7.579 5.963 -0.614 1.00 0.36 H new ATOM 0 HG2 PRO A 25 -8.918 3.232 -0.628 1.00 0.36 H new ATOM 0 HG3 PRO A 25 -9.241 4.609 -1.662 1.00 0.36 H new ATOM 0 HD2 PRO A 25 -7.689 2.517 -2.520 1.00 0.32 H new ATOM 0 HD3 PRO A 25 -7.406 4.153 -3.080 1.00 0.32 H new ATOM 353 N GLY A 26 -6.636 2.206 0.913 1.00 0.32 N ATOM 354 CA GLY A 26 -6.428 1.194 1.936 1.00 0.35 C ATOM 355 C GLY A 26 -4.949 0.834 2.108 1.00 0.31 C ATOM 356 O GLY A 26 -4.527 0.488 3.198 1.00 0.33 O ATOM 0 H GLY A 26 -7.307 1.936 0.194 1.00 0.32 H new ATOM 0 HA2 GLY A 26 -6.824 1.554 2.885 1.00 0.35 H new ATOM 0 HA3 GLY A 26 -6.990 0.297 1.676 1.00 0.35 H new ATOM 360 N CYS A 27 -4.171 0.816 1.032 1.00 0.27 N ATOM 361 CA CYS A 27 -2.806 0.319 1.026 1.00 0.23 C ATOM 362 C CYS A 27 -1.876 1.463 1.390 1.00 0.24 C ATOM 363 O CYS A 27 -1.173 1.425 2.392 1.00 0.32 O ATOM 364 CB CYS A 27 -2.510 -0.258 -0.361 1.00 0.21 C ATOM 365 SG CYS A 27 -0.843 -0.902 -0.639 1.00 0.22 S ATOM 0 H CYS A 27 -4.481 1.155 0.121 1.00 0.27 H new ATOM 0 HA CYS A 27 -2.658 -0.475 1.758 1.00 0.23 H new ATOM 0 HB2 CYS A 27 -3.221 -1.062 -0.553 1.00 0.21 H new ATOM 0 HB3 CYS A 27 -2.701 0.520 -1.100 1.00 0.21 H new ATOM 370 N LEU A 28 -1.895 2.495 0.543 1.00 0.22 N ATOM 371 CA LEU A 28 -1.046 3.674 0.656 1.00 0.23 C ATOM 372 C LEU A 28 -1.477 4.474 1.846 1.00 0.21 C ATOM 373 O LEU A 28 -0.655 4.804 2.675 1.00 0.26 O ATOM 374 CB LEU A 28 -1.043 4.524 -0.620 1.00 0.25 C ATOM 375 CG LEU A 28 -0.999 6.065 -0.460 1.00 0.28 C ATOM 376 CD1 LEU A 28 0.193 6.666 -1.203 1.00 0.38 C ATOM 377 CD2 LEU A 28 -2.311 6.671 -0.959 1.00 0.29 C ATOM 0 H LEU A 28 -2.521 2.530 -0.262 1.00 0.22 H new ATOM 0 HA LEU A 28 -0.017 3.343 0.792 1.00 0.23 H new ATOM 0 HB2 LEU A 28 -0.184 4.225 -1.220 1.00 0.25 H new ATOM 0 HB3 LEU A 28 -1.935 4.272 -1.193 1.00 0.25 H new ATOM 0 HG LEU A 28 -0.876 6.301 0.597 1.00 0.28 H new ATOM 0 HD11 LEU A 28 0.196 7.748 -1.071 1.00 0.38 H new ATOM 0 HD12 LEU A 28 1.118 6.250 -0.804 1.00 0.38 H new ATOM 0 HD13 LEU A 28 0.117 6.430 -2.264 1.00 0.38 H new ATOM 0 HD21 LEU A 28 -2.278 7.755 -0.845 1.00 0.29 H new ATOM 0 HD22 LEU A 28 -2.451 6.420 -2.011 1.00 0.29 H new ATOM 0 HD23 LEU A 28 -3.141 6.271 -0.377 1.00 0.29 H new ATOM 389 N GLY A 29 -2.744 4.847 1.903 1.00 0.20 N ATOM 390 CA GLY A 29 -3.252 5.646 3.011 1.00 0.24 C ATOM 391 C GLY A 29 -2.887 5.003 4.352 1.00 0.26 C ATOM 392 O GLY A 29 -2.521 5.705 5.293 1.00 0.32 O ATOM 0 H GLY A 29 -3.441 4.611 1.197 1.00 0.20 H new ATOM 0 HA2 GLY A 29 -2.838 6.653 2.960 1.00 0.24 H new ATOM 0 HA3 GLY A 29 -4.335 5.742 2.931 1.00 0.24 H new ATOM 396 N MET A 30 -2.935 3.668 4.427 1.00 0.27 N ATOM 397 CA MET A 30 -2.458 2.950 5.602 1.00 0.33 C ATOM 398 C MET A 30 -0.931 3.053 5.709 1.00 0.32 C ATOM 399 O MET A 30 -0.429 3.500 6.731 1.00 0.36 O ATOM 400 CB MET A 30 -2.958 1.501 5.598 1.00 0.43 C ATOM 401 CG MET A 30 -4.488 1.451 5.780 1.00 1.33 C ATOM 402 SD MET A 30 -5.151 1.835 7.418 1.00 2.45 S ATOM 403 CE MET A 30 -5.150 0.176 8.139 1.00 2.54 C ATOM 0 H MET A 30 -3.300 3.069 3.686 1.00 0.27 H new ATOM 0 HA MET A 30 -2.871 3.416 6.496 1.00 0.33 H new ATOM 0 HB2 MET A 30 -2.683 1.019 4.660 1.00 0.43 H new ATOM 0 HB3 MET A 30 -2.473 0.942 6.398 1.00 0.43 H new ATOM 0 HG2 MET A 30 -4.934 2.144 5.067 1.00 1.33 H new ATOM 0 HG3 MET A 30 -4.826 0.451 5.507 1.00 1.33 H new ATOM 0 HE1 MET A 30 -5.532 0.222 9.159 1.00 2.54 H new ATOM 0 HE2 MET A 30 -5.785 -0.480 7.543 1.00 2.54 H new ATOM 0 HE3 MET A 30 -4.133 -0.215 8.150 1.00 2.54 H new ATOM 413 N VAL A 31 -0.176 2.676 4.675 1.00 0.33 N ATOM 414 CA VAL A 31 1.284 2.765 4.670 1.00 0.38 C ATOM 415 C VAL A 31 1.781 4.147 5.132 1.00 0.39 C ATOM 416 O VAL A 31 2.668 4.241 5.973 1.00 0.49 O ATOM 417 CB VAL A 31 1.833 2.320 3.294 1.00 0.40 C ATOM 418 CG1 VAL A 31 3.178 2.955 2.928 1.00 0.48 C ATOM 419 CG2 VAL A 31 1.960 0.790 3.260 1.00 0.53 C ATOM 0 H VAL A 31 -0.565 2.297 3.811 1.00 0.33 H new ATOM 0 HA VAL A 31 1.688 2.073 5.409 1.00 0.38 H new ATOM 0 HB VAL A 31 1.116 2.668 2.550 1.00 0.40 H new ATOM 0 HG11 VAL A 31 3.497 2.594 1.950 1.00 0.48 H new ATOM 0 HG12 VAL A 31 3.072 4.039 2.898 1.00 0.48 H new ATOM 0 HG13 VAL A 31 3.924 2.684 3.676 1.00 0.48 H new ATOM 0 HG21 VAL A 31 2.347 0.478 2.290 1.00 0.53 H new ATOM 0 HG22 VAL A 31 2.643 0.464 4.045 1.00 0.53 H new ATOM 0 HG23 VAL A 31 0.980 0.340 3.421 1.00 0.53 H new ATOM 429 N TRP A 32 1.197 5.223 4.606 1.00 0.33 N ATOM 430 CA TRP A 32 1.511 6.602 4.949 1.00 0.36 C ATOM 431 C TRP A 32 1.317 6.868 6.442 1.00 0.37 C ATOM 432 O TRP A 32 1.963 7.762 6.986 1.00 0.47 O ATOM 433 CB TRP A 32 0.633 7.557 4.117 1.00 0.35 C ATOM 434 CG TRP A 32 1.170 8.058 2.806 1.00 0.38 C ATOM 435 CD1 TRP A 32 2.170 7.508 2.076 1.00 0.39 C ATOM 436 CD2 TRP A 32 0.647 9.149 1.988 1.00 0.42 C ATOM 437 NE1 TRP A 32 2.362 8.241 0.922 1.00 0.42 N ATOM 438 CE2 TRP A 32 1.438 9.257 0.806 1.00 0.44 C ATOM 439 CE3 TRP A 32 -0.440 10.042 2.112 1.00 0.46 C ATOM 440 CZ2 TRP A 32 1.186 10.220 -0.184 1.00 0.49 C ATOM 441 CZ3 TRP A 32 -0.717 10.996 1.116 1.00 0.53 C ATOM 442 CH2 TRP A 32 0.101 11.096 -0.024 1.00 0.54 C ATOM 0 H TRP A 32 0.463 5.151 3.901 1.00 0.33 H new ATOM 0 HA TRP A 32 2.561 6.779 4.718 1.00 0.36 H new ATOM 0 HB2 TRP A 32 -0.312 7.051 3.918 1.00 0.35 H new ATOM 0 HB3 TRP A 32 0.406 8.425 4.737 1.00 0.35 H new ATOM 0 HD1 TRP A 32 2.732 6.629 2.355 1.00 0.39 H new ATOM 0 HE1 TRP A 32 3.097 8.054 0.240 1.00 0.42 H new ATOM 0 HE3 TRP A 32 -1.070 9.992 2.988 1.00 0.46 H new ATOM 0 HZ2 TRP A 32 1.818 10.286 -1.057 1.00 0.49 H new ATOM 0 HZ3 TRP A 32 -1.564 11.657 1.227 1.00 0.53 H new ATOM 0 HH2 TRP A 32 -0.105 11.845 -0.774 1.00 0.54 H new ATOM 453 N ASN A 33 0.420 6.138 7.111 1.00 0.35 N ATOM 454 CA ASN A 33 0.265 6.288 8.546 1.00 0.37 C ATOM 455 C ASN A 33 1.532 5.756 9.245 1.00 0.38 C ATOM 456 O ASN A 33 1.831 4.562 9.146 1.00 0.35 O ATOM 457 CB ASN A 33 -1.008 5.588 9.036 1.00 0.43 C ATOM 458 CG ASN A 33 -1.068 5.596 10.553 1.00 0.44 C ATOM 459 OD1 ASN A 33 -0.305 4.877 11.178 1.00 1.54 O ATOM 460 ND2 ASN A 33 -1.931 6.402 11.157 1.00 1.50 N ATOM 0 H ASN A 33 -0.198 5.449 6.683 1.00 0.35 H new ATOM 0 HA ASN A 33 0.150 7.342 8.798 1.00 0.37 H new ATOM 0 HB2 ASN A 33 -1.886 6.090 8.629 1.00 0.43 H new ATOM 0 HB3 ASN A 33 -1.029 4.561 8.671 1.00 0.43 H new ATOM 0 HD21 ASN A 33 -1.972 6.434 12.176 1.00 1.50 H new ATOM 0 HD22 ASN A 33 -2.554 6.989 10.603 1.00 1.50 H new