USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 340 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 679 GLN : amide:sc= -0.488 K(o=-4.4,f=-5.9!) USER MOD Set 1.2: A 681 HIS : no HD1:sc= -3.91! C(o=-4.4!,f=-5.9!) USER MOD Set 2.1: A 675 TYR OH : rot 180:sc= -0.472 USER MOD Set 2.2: A 690 SER OG : rot -72:sc= -0.0804! USER MOD Single : A 657 GLN : amide:sc=-0.00394 K(o=-0.0039,f=-0.93) USER MOD Single : A 659 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 660 THR OG1 : rot 180:sc= 0 USER MOD Single : A 662 TYR OH : rot -15:sc= -0.0497 USER MOD Single : A 663 THR OG1 : rot 180:sc= -0.0323 USER MOD Single : A 666 GLN : amide:sc= -0.109 K(o=-0.11,f=-2.8!) USER MOD Single : A 669 THR OG1 : rot 43:sc= -1.79! USER MOD Single : A 670 TYR OH : rot -111:sc= 0.673 USER MOD Single : A 671 ASN : amide:sc= -0.201 K(o=-0.2,f=-2.5!) USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 674 THR OG1 : rot 180:sc= 0 USER MOD Single : A 676 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0606) USER MOD Single : A 677 CYS SG : rot 70:sc= -0.737! USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 143:sc= 0.0393 USER MOD Single : A 691 ASN : amide:sc= -2.52 K(o=-2.5,f=-5.2!) USER MOD Single : A 697 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 699 GLN : amide:sc= -0.113 X(o=-0.11,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -7.192 -7.111 -3.063 1.00 0.00 N ATOM 2 CA ALA A 655 -6.977 -5.888 -2.237 1.00 0.00 C ATOM 3 C ALA A 655 -5.636 -5.974 -1.502 1.00 0.00 C ATOM 4 O ALA A 655 -4.930 -6.959 -1.592 1.00 0.00 O ATOM 5 CB ALA A 655 -8.135 -5.878 -1.238 1.00 0.00 C ATOM 0 HA ALA A 655 -6.950 -4.981 -2.841 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -8.049 -5.005 -0.591 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -9.081 -5.838 -1.778 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -8.101 -6.784 -0.633 1.00 0.00 H new ATOM 10 N TRP A 656 -5.281 -4.951 -0.773 1.00 0.00 N ATOM 11 CA TRP A 656 -3.986 -4.978 -0.034 1.00 0.00 C ATOM 12 C TRP A 656 -3.973 -6.129 0.977 1.00 0.00 C ATOM 13 O TRP A 656 -4.879 -6.277 1.775 1.00 0.00 O ATOM 14 CB TRP A 656 -3.917 -3.632 0.688 1.00 0.00 C ATOM 15 CG TRP A 656 -2.805 -3.660 1.687 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.524 -3.313 1.431 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.852 -4.052 3.090 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.780 -3.466 2.588 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.554 -3.919 3.637 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.883 -4.504 3.933 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.288 -4.224 4.974 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.620 -4.812 5.279 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.324 -4.671 5.798 1.00 0.00 C ATOM 0 H TRP A 656 -5.830 -4.099 -0.657 1.00 0.00 H new ATOM 0 HA TRP A 656 -3.136 -5.132 -0.698 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.754 -2.829 -0.031 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.864 -3.426 1.187 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.143 -2.972 0.480 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.218 -3.268 2.657 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.884 -4.615 3.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.288 -4.115 5.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.419 -5.159 5.917 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.128 -4.908 6.833 1.00 0.00 H new ATOM 34 N GLN A 657 -2.952 -6.942 0.955 1.00 0.00 N ATOM 35 CA GLN A 657 -2.880 -8.079 1.920 1.00 0.00 C ATOM 36 C GLN A 657 -1.700 -7.886 2.876 1.00 0.00 C ATOM 37 O GLN A 657 -0.640 -7.436 2.489 1.00 0.00 O ATOM 38 CB GLN A 657 -2.685 -9.332 1.062 1.00 0.00 C ATOM 39 CG GLN A 657 -1.684 -9.047 -0.061 1.00 0.00 C ATOM 40 CD GLN A 657 -1.382 -10.345 -0.811 1.00 0.00 C ATOM 41 OE1 GLN A 657 -1.286 -11.398 -0.212 1.00 0.00 O ATOM 42 NE2 GLN A 657 -1.226 -10.316 -2.106 1.00 0.00 N ATOM 0 H GLN A 657 -2.164 -6.869 0.311 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.777 -8.152 2.535 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -2.326 -10.154 1.681 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -3.639 -9.645 0.639 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -2.091 -8.304 -0.747 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -0.765 -8.630 0.352 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -1.306 -9.433 -2.610 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -1.024 -11.177 -2.615 1.00 0.00 H new ATOM 51 N VAL A 658 -1.882 -8.216 4.126 1.00 0.00 N ATOM 52 CA VAL A 658 -0.778 -8.046 5.115 1.00 0.00 C ATOM 53 C VAL A 658 0.309 -9.104 4.906 1.00 0.00 C ATOM 54 O VAL A 658 0.083 -10.136 4.305 1.00 0.00 O ATOM 55 CB VAL A 658 -1.445 -8.227 6.479 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.177 -9.569 6.515 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.378 -8.199 7.577 1.00 0.00 C ATOM 0 H VAL A 658 -2.749 -8.597 4.506 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.289 -7.077 5.018 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.158 -7.419 6.644 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.652 -9.698 7.487 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.937 -9.590 5.734 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.464 -10.377 6.350 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -0.853 -8.328 8.549 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.335 -9.006 7.412 1.00 0.00 H new ATOM 0 HG23 VAL A 658 0.144 -7.243 7.552 1.00 0.00 H new ATOM 67 N ASN A 659 1.490 -8.854 5.405 1.00 0.00 N ATOM 68 CA ASN A 659 2.601 -9.837 5.248 1.00 0.00 C ATOM 69 C ASN A 659 2.852 -10.132 3.767 1.00 0.00 C ATOM 70 O ASN A 659 2.799 -11.266 3.333 1.00 0.00 O ATOM 71 CB ASN A 659 2.124 -11.095 5.974 1.00 0.00 C ATOM 72 CG ASN A 659 2.951 -11.292 7.246 1.00 0.00 C ATOM 73 OD1 ASN A 659 2.529 -10.916 8.323 1.00 0.00 O ATOM 74 ND2 ASN A 659 4.119 -11.869 7.168 1.00 0.00 N ATOM 0 H ASN A 659 1.734 -8.006 5.917 1.00 0.00 H new ATOM 0 HA ASN A 659 3.540 -9.462 5.655 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.067 -11.005 6.225 1.00 0.00 H new ATOM 0 HB3 ASN A 659 2.224 -11.964 5.323 1.00 0.00 H new ATOM 0 HD21 ASN A 659 4.678 -12.005 8.010 1.00 0.00 H new ATOM 0 HD22 ASN A 659 4.473 -12.184 6.265 1.00 0.00 H new ATOM 81 N THR A 660 3.130 -9.123 2.988 1.00 0.00 N ATOM 82 CA THR A 660 3.390 -9.356 1.538 1.00 0.00 C ATOM 83 C THR A 660 4.538 -8.464 1.056 1.00 0.00 C ATOM 84 O THR A 660 4.979 -7.572 1.754 1.00 0.00 O ATOM 85 CB THR A 660 2.079 -8.996 0.830 1.00 0.00 C ATOM 86 OG1 THR A 660 2.054 -9.607 -0.453 1.00 0.00 O ATOM 87 CG2 THR A 660 1.964 -7.477 0.675 1.00 0.00 C ATOM 0 H THR A 660 3.188 -8.151 3.291 1.00 0.00 H new ATOM 0 HA THR A 660 3.686 -10.385 1.331 1.00 0.00 H new ATOM 0 HB THR A 660 1.240 -9.356 1.426 1.00 0.00 H new ATOM 0 HG1 THR A 660 1.216 -9.380 -0.907 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.029 -7.232 0.171 1.00 0.00 H new ATOM 0 HG22 THR A 660 1.979 -7.009 1.659 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.802 -7.107 0.084 1.00 0.00 H new ATOM 95 N ALA A 661 5.024 -8.695 -0.133 1.00 0.00 N ATOM 96 CA ALA A 661 6.141 -7.858 -0.657 1.00 0.00 C ATOM 97 C ALA A 661 5.683 -7.096 -1.901 1.00 0.00 C ATOM 98 O ALA A 661 5.435 -7.676 -2.940 1.00 0.00 O ATOM 99 CB ALA A 661 7.250 -8.848 -1.010 1.00 0.00 C ATOM 0 H ALA A 661 4.696 -9.426 -0.764 1.00 0.00 H new ATOM 0 HA ALA A 661 6.478 -7.116 0.067 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.110 -8.306 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.546 -9.397 -0.116 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.887 -9.548 -1.762 1.00 0.00 H new ATOM 105 N TYR A 662 5.562 -5.801 -1.805 1.00 0.00 N ATOM 106 CA TYR A 662 5.113 -5.006 -2.983 1.00 0.00 C ATOM 107 C TYR A 662 6.312 -4.350 -3.671 1.00 0.00 C ATOM 108 O TYR A 662 7.359 -4.169 -3.080 1.00 0.00 O ATOM 109 CB TYR A 662 4.175 -3.945 -2.408 1.00 0.00 C ATOM 110 CG TYR A 662 2.837 -4.573 -2.105 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.238 -5.426 -3.039 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.197 -4.306 -0.890 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.998 -6.012 -2.760 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.956 -4.892 -0.609 1.00 0.00 C ATOM 115 CZ TYR A 662 0.357 -5.745 -1.544 1.00 0.00 C ATOM 116 OH TYR A 662 -0.865 -6.323 -1.268 1.00 0.00 O ATOM 0 H TYR A 662 5.754 -5.259 -0.963 1.00 0.00 H new ATOM 0 HA TYR A 662 4.620 -5.623 -3.734 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.603 -3.518 -1.501 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.053 -3.127 -3.118 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.733 -5.632 -3.976 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.660 -3.648 -0.169 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.536 -6.669 -3.482 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.461 -4.686 0.329 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.250 -6.684 -2.094 1.00 0.00 H new ATOM 126 N THR A 663 6.166 -3.993 -4.917 1.00 0.00 N ATOM 127 CA THR A 663 7.295 -3.347 -5.647 1.00 0.00 C ATOM 128 C THR A 663 6.990 -1.863 -5.872 1.00 0.00 C ATOM 129 O THR A 663 5.862 -1.428 -5.750 1.00 0.00 O ATOM 130 CB THR A 663 7.380 -4.089 -6.981 1.00 0.00 C ATOM 131 OG1 THR A 663 6.098 -4.100 -7.595 1.00 0.00 O ATOM 132 CG2 THR A 663 7.844 -5.526 -6.741 1.00 0.00 C ATOM 0 H THR A 663 5.313 -4.120 -5.462 1.00 0.00 H new ATOM 0 HA THR A 663 8.233 -3.400 -5.095 1.00 0.00 H new ATOM 0 HB THR A 663 8.093 -3.585 -7.633 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.150 -4.574 -8.451 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.904 -6.053 -7.693 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.826 -5.517 -6.269 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.133 -6.034 -6.089 1.00 0.00 H new ATOM 140 N ALA A 664 7.985 -1.084 -6.196 1.00 0.00 N ATOM 141 CA ALA A 664 7.745 0.371 -6.424 1.00 0.00 C ATOM 142 C ALA A 664 6.756 0.572 -7.578 1.00 0.00 C ATOM 143 O ALA A 664 7.004 0.169 -8.697 1.00 0.00 O ATOM 144 CB ALA A 664 9.113 0.948 -6.782 1.00 0.00 C ATOM 0 H ALA A 664 8.951 -1.390 -6.313 1.00 0.00 H new ATOM 0 HA ALA A 664 7.314 0.859 -5.550 1.00 0.00 H new ATOM 0 HB1 ALA A 664 9.020 2.018 -6.965 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.806 0.780 -5.958 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.491 0.458 -7.679 1.00 0.00 H new ATOM 150 N GLY A 665 5.637 1.189 -7.311 1.00 0.00 N ATOM 151 CA GLY A 665 4.633 1.415 -8.390 1.00 0.00 C ATOM 152 C GLY A 665 3.561 0.323 -8.326 1.00 0.00 C ATOM 153 O GLY A 665 2.959 -0.026 -9.322 1.00 0.00 O ATOM 0 H GLY A 665 5.375 1.546 -6.392 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.174 2.397 -8.275 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.121 1.404 -9.364 1.00 0.00 H new ATOM 157 N GLN A 666 3.317 -0.217 -7.163 1.00 0.00 N ATOM 158 CA GLN A 666 2.283 -1.286 -7.040 1.00 0.00 C ATOM 159 C GLN A 666 0.901 -0.659 -6.830 1.00 0.00 C ATOM 160 O GLN A 666 0.764 0.544 -6.739 1.00 0.00 O ATOM 161 CB GLN A 666 2.697 -2.100 -5.814 1.00 0.00 C ATOM 162 CG GLN A 666 2.925 -3.557 -6.222 1.00 0.00 C ATOM 163 CD GLN A 666 1.635 -4.130 -6.811 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.618 -4.173 -6.148 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.633 -4.575 -8.038 1.00 0.00 N ATOM 0 H GLN A 666 3.788 0.035 -6.294 1.00 0.00 H new ATOM 0 HA GLN A 666 2.219 -1.905 -7.935 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.607 -1.686 -5.380 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.924 -2.042 -5.048 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.730 -3.619 -6.954 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.234 -4.144 -5.357 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.487 -4.539 -8.595 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.778 -4.959 -8.440 1.00 0.00 H new ATOM 174 N LEU A 667 -0.125 -1.465 -6.756 1.00 0.00 N ATOM 175 CA LEU A 667 -1.494 -0.907 -6.556 1.00 0.00 C ATOM 176 C LEU A 667 -2.298 -1.787 -5.592 1.00 0.00 C ATOM 177 O LEU A 667 -2.818 -2.820 -5.966 1.00 0.00 O ATOM 178 CB LEU A 667 -2.128 -0.916 -7.949 1.00 0.00 C ATOM 179 CG LEU A 667 -3.104 0.256 -8.080 1.00 0.00 C ATOM 180 CD1 LEU A 667 -3.570 0.372 -9.533 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.316 0.015 -7.178 1.00 0.00 C ATOM 0 H LEU A 667 -0.075 -2.481 -6.825 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.472 0.092 -6.121 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.353 -0.843 -8.712 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.651 -1.858 -8.115 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.605 1.178 -7.782 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -4.265 1.206 -9.627 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -2.709 0.543 -10.179 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.069 -0.551 -9.830 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -5.011 0.850 -7.271 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.814 -0.907 -7.477 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.988 -0.069 -6.142 1.00 0.00 H new ATOM 193 N VAL A 668 -2.409 -1.380 -4.357 1.00 0.00 N ATOM 194 CA VAL A 668 -3.186 -2.185 -3.367 1.00 0.00 C ATOM 195 C VAL A 668 -4.405 -1.386 -2.898 1.00 0.00 C ATOM 196 O VAL A 668 -4.523 -0.212 -3.174 1.00 0.00 O ATOM 197 CB VAL A 668 -2.223 -2.423 -2.203 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.874 -2.903 -2.743 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.027 -1.116 -1.429 1.00 0.00 C ATOM 0 H VAL A 668 -1.995 -0.524 -3.989 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.552 -3.122 -3.786 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.637 -3.182 -1.539 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.189 -3.072 -1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -1.013 -3.833 -3.294 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.458 -2.146 -3.408 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.341 -1.284 -0.599 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.613 -0.358 -2.094 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -2.987 -0.775 -1.042 1.00 0.00 H new ATOM 209 N THR A 669 -5.312 -2.005 -2.193 1.00 0.00 N ATOM 210 CA THR A 669 -6.512 -1.255 -1.718 1.00 0.00 C ATOM 211 C THR A 669 -6.887 -1.685 -0.296 1.00 0.00 C ATOM 212 O THR A 669 -7.012 -2.859 -0.009 1.00 0.00 O ATOM 213 CB THR A 669 -7.627 -1.624 -2.696 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.748 -3.037 -2.763 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.299 -1.070 -4.085 1.00 0.00 C ATOM 0 H THR A 669 -5.276 -2.989 -1.927 1.00 0.00 H new ATOM 0 HA THR A 669 -6.333 -0.180 -1.686 1.00 0.00 H new ATOM 0 HB THR A 669 -8.568 -1.195 -2.351 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.687 -3.414 -1.860 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.096 -1.335 -4.780 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.209 0.015 -4.032 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.358 -1.495 -4.433 1.00 0.00 H new ATOM 223 N TYR A 670 -7.078 -0.747 0.594 1.00 0.00 N ATOM 224 CA TYR A 670 -7.456 -1.121 1.988 1.00 0.00 C ATOM 225 C TYR A 670 -8.978 -1.040 2.162 1.00 0.00 C ATOM 226 O TYR A 670 -9.519 -0.027 2.561 1.00 0.00 O ATOM 227 CB TYR A 670 -6.744 -0.110 2.892 1.00 0.00 C ATOM 228 CG TYR A 670 -5.254 -0.316 2.794 1.00 0.00 C ATOM 229 CD1 TYR A 670 -4.530 0.304 1.769 1.00 0.00 C ATOM 230 CD2 TYR A 670 -4.596 -1.127 3.725 1.00 0.00 C ATOM 231 CE1 TYR A 670 -3.146 0.112 1.676 1.00 0.00 C ATOM 232 CE2 TYR A 670 -3.213 -1.319 3.632 1.00 0.00 C ATOM 233 CZ TYR A 670 -2.488 -0.699 2.607 1.00 0.00 C ATOM 234 OH TYR A 670 -1.125 -0.887 2.516 1.00 0.00 O ATOM 0 H TYR A 670 -6.990 0.254 0.418 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.165 -2.143 2.233 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -7.002 0.906 2.594 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -7.073 -0.233 3.924 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -5.038 0.930 1.050 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -5.156 -1.605 4.516 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -2.586 0.590 0.886 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -2.705 -1.945 4.351 1.00 0.00 H new ATOM 0 HH TYR A 670 -0.939 -1.813 2.255 1.00 0.00 H new ATOM 244 N ASN A 671 -9.669 -2.106 1.862 1.00 0.00 N ATOM 245 CA ASN A 671 -11.155 -2.107 2.003 1.00 0.00 C ATOM 246 C ASN A 671 -11.750 -0.778 1.525 1.00 0.00 C ATOM 247 O ASN A 671 -11.938 0.142 2.296 1.00 0.00 O ATOM 248 CB ASN A 671 -11.411 -2.301 3.498 1.00 0.00 C ATOM 249 CG ASN A 671 -11.614 -3.789 3.789 1.00 0.00 C ATOM 250 OD1 ASN A 671 -11.484 -4.617 2.909 1.00 0.00 O ATOM 251 ND2 ASN A 671 -11.929 -4.169 4.997 1.00 0.00 N ATOM 0 H ASN A 671 -9.267 -2.980 1.524 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.619 -2.888 1.401 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -10.570 -1.918 4.075 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -12.291 -1.736 3.804 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -12.066 -5.159 5.201 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -12.039 -3.476 5.737 1.00 0.00 H new ATOM 258 N GLY A 672 -12.055 -0.678 0.260 1.00 0.00 N ATOM 259 CA GLY A 672 -12.647 0.584 -0.272 1.00 0.00 C ATOM 260 C GLY A 672 -11.571 1.667 -0.375 1.00 0.00 C ATOM 261 O GLY A 672 -11.835 2.774 -0.800 1.00 0.00 O ATOM 0 H GLY A 672 -11.920 -1.417 -0.430 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -13.087 0.403 -1.253 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.452 0.921 0.381 1.00 0.00 H new ATOM 265 N LYS A 673 -10.363 1.365 0.013 1.00 0.00 N ATOM 266 CA LYS A 673 -9.283 2.390 -0.064 1.00 0.00 C ATOM 267 C LYS A 673 -8.385 2.138 -1.276 1.00 0.00 C ATOM 268 O LYS A 673 -8.021 1.016 -1.569 1.00 0.00 O ATOM 269 CB LYS A 673 -8.486 2.207 1.221 1.00 0.00 C ATOM 270 CG LYS A 673 -9.281 2.761 2.403 1.00 0.00 C ATOM 271 CD LYS A 673 -9.459 4.271 2.233 1.00 0.00 C ATOM 272 CE LYS A 673 -9.681 4.916 3.602 1.00 0.00 C ATOM 273 NZ LYS A 673 -10.056 6.327 3.306 1.00 0.00 N ATOM 0 H LYS A 673 -10.077 0.457 0.379 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.683 3.398 -0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -8.270 1.150 1.379 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.528 2.720 1.142 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -10.254 2.273 2.461 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -8.761 2.548 3.337 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -8.578 4.700 1.756 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -10.307 4.477 1.580 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -10.469 4.406 4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -8.779 4.867 4.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -10.225 6.836 4.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -9.284 6.789 2.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -10.921 6.343 2.729 1.00 0.00 H new ATOM 287 N THR A 674 -8.010 3.177 -1.973 1.00 0.00 N ATOM 288 CA THR A 674 -7.119 3.003 -3.157 1.00 0.00 C ATOM 289 C THR A 674 -5.692 3.416 -2.786 1.00 0.00 C ATOM 290 O THR A 674 -5.438 4.549 -2.430 1.00 0.00 O ATOM 291 CB THR A 674 -7.691 3.932 -4.230 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.109 3.836 -4.232 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.148 3.525 -5.601 1.00 0.00 C ATOM 0 H THR A 674 -8.282 4.140 -1.774 1.00 0.00 H new ATOM 0 HA THR A 674 -7.078 1.971 -3.505 1.00 0.00 H new ATOM 0 HB THR A 674 -7.397 4.960 -4.015 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.476 4.432 -4.918 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.556 4.187 -6.365 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.061 3.600 -5.599 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.440 2.498 -5.818 1.00 0.00 H new ATOM 301 N TYR A 675 -4.761 2.504 -2.852 1.00 0.00 N ATOM 302 CA TYR A 675 -3.357 2.850 -2.486 1.00 0.00 C ATOM 303 C TYR A 675 -2.373 2.316 -3.529 1.00 0.00 C ATOM 304 O TYR A 675 -2.669 1.401 -4.270 1.00 0.00 O ATOM 305 CB TYR A 675 -3.125 2.168 -1.138 1.00 0.00 C ATOM 306 CG TYR A 675 -3.568 3.090 -0.033 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.923 3.178 0.302 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.626 3.861 0.655 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.336 4.037 1.326 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.038 4.720 1.678 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.393 4.809 2.014 1.00 0.00 C ATOM 312 OH TYR A 675 -4.799 5.657 3.025 1.00 0.00 O ATOM 0 H TYR A 675 -4.910 1.538 -3.142 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.203 3.928 -2.439 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.680 1.231 -1.091 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -2.070 1.920 -1.020 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.651 2.583 -0.230 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.580 3.793 0.396 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.382 4.104 1.586 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.310 5.315 2.209 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.019 6.118 3.399 1.00 0.00 H new ATOM 322 N LYS A 676 -1.198 2.882 -3.583 1.00 0.00 N ATOM 323 CA LYS A 676 -0.182 2.410 -4.566 1.00 0.00 C ATOM 324 C LYS A 676 1.207 2.404 -3.916 1.00 0.00 C ATOM 325 O LYS A 676 1.589 3.336 -3.238 1.00 0.00 O ATOM 326 CB LYS A 676 -0.254 3.411 -5.726 1.00 0.00 C ATOM 327 CG LYS A 676 0.605 4.643 -5.421 1.00 0.00 C ATOM 328 CD LYS A 676 0.032 5.855 -6.155 1.00 0.00 C ATOM 329 CE LYS A 676 1.106 6.460 -7.061 1.00 0.00 C ATOM 330 NZ LYS A 676 0.448 7.626 -7.716 1.00 0.00 N ATOM 0 H LYS A 676 -0.897 3.653 -2.987 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.369 1.393 -4.911 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.091 2.938 -6.645 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -1.288 3.713 -5.891 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.624 4.830 -4.347 1.00 0.00 H new ATOM 0 HG3 LYS A 676 1.635 4.468 -5.733 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -0.833 5.558 -6.748 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -0.313 6.598 -5.437 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.978 6.771 -6.486 1.00 0.00 H new ATOM 0 HE3 LYS A 676 1.453 5.737 -7.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 0.889 7.798 -8.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -0.564 7.425 -7.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 0.560 8.469 -7.117 1.00 0.00 H new ATOM 344 N CYS A 677 1.963 1.361 -4.116 1.00 0.00 N ATOM 345 CA CYS A 677 3.322 1.300 -3.506 1.00 0.00 C ATOM 346 C CYS A 677 4.316 2.093 -4.358 1.00 0.00 C ATOM 347 O CYS A 677 4.220 2.128 -5.568 1.00 0.00 O ATOM 348 CB CYS A 677 3.690 -0.184 -3.493 1.00 0.00 C ATOM 349 SG CYS A 677 4.050 -0.701 -1.796 1.00 0.00 S ATOM 0 H CYS A 677 1.700 0.549 -4.674 1.00 0.00 H new ATOM 0 HA CYS A 677 3.344 1.730 -2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.870 -0.777 -3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.557 -0.360 -4.130 1.00 0.00 H new ATOM 0 HG CYS A 677 2.952 -0.700 -1.100 1.00 0.00 H new ATOM 355 N LEU A 678 5.265 2.734 -3.735 1.00 0.00 N ATOM 356 CA LEU A 678 6.262 3.527 -4.510 1.00 0.00 C ATOM 357 C LEU A 678 7.664 2.936 -4.342 1.00 0.00 C ATOM 358 O LEU A 678 8.568 3.241 -5.094 1.00 0.00 O ATOM 359 CB LEU A 678 6.199 4.932 -3.911 1.00 0.00 C ATOM 360 CG LEU A 678 6.054 5.959 -5.033 1.00 0.00 C ATOM 361 CD1 LEU A 678 4.795 6.795 -4.799 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.279 6.876 -5.044 1.00 0.00 C ATOM 0 H LEU A 678 5.394 2.744 -2.723 1.00 0.00 H new ATOM 0 HA LEU A 678 6.046 3.526 -5.578 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.357 5.008 -3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.101 5.133 -3.334 1.00 0.00 H new ATOM 0 HG LEU A 678 5.976 5.444 -5.990 1.00 0.00 H new ATOM 0 HD11 LEU A 678 4.691 7.528 -5.599 1.00 0.00 H new ATOM 0 HD12 LEU A 678 3.922 6.143 -4.789 1.00 0.00 H new ATOM 0 HD13 LEU A 678 4.874 7.311 -3.842 1.00 0.00 H new ATOM 0 HD21 LEU A 678 7.177 7.609 -5.844 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.356 7.391 -4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.177 6.281 -5.209 1.00 0.00 H new ATOM 374 N GLN A 679 7.855 2.094 -3.362 1.00 0.00 N ATOM 375 CA GLN A 679 9.204 1.492 -3.155 1.00 0.00 C ATOM 376 C GLN A 679 9.077 0.000 -2.806 1.00 0.00 C ATOM 377 O GLN A 679 8.172 -0.389 -2.096 1.00 0.00 O ATOM 378 CB GLN A 679 9.805 2.265 -1.978 1.00 0.00 C ATOM 379 CG GLN A 679 9.596 3.767 -2.188 1.00 0.00 C ATOM 380 CD GLN A 679 10.189 4.536 -1.004 1.00 0.00 C ATOM 381 OE1 GLN A 679 10.850 3.961 -0.162 1.00 0.00 O ATOM 382 NE2 GLN A 679 9.977 5.819 -0.903 1.00 0.00 N ATOM 0 H GLN A 679 7.139 1.798 -2.699 1.00 0.00 H new ATOM 0 HA GLN A 679 9.824 1.557 -4.049 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.337 1.949 -1.046 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.869 2.045 -1.891 1.00 0.00 H new ATOM 0 HG2 GLN A 679 10.071 4.085 -3.116 1.00 0.00 H new ATOM 0 HG3 GLN A 679 8.533 3.987 -2.282 1.00 0.00 H new ATOM 0 HE21 GLN A 679 9.422 6.301 -1.610 1.00 0.00 H new ATOM 0 HE22 GLN A 679 10.366 6.340 -0.117 1.00 0.00 H new ATOM 391 N PRO A 680 9.994 -0.791 -3.314 1.00 0.00 N ATOM 392 CA PRO A 680 9.979 -2.250 -3.045 1.00 0.00 C ATOM 393 C PRO A 680 10.142 -2.530 -1.547 1.00 0.00 C ATOM 394 O PRO A 680 11.221 -2.416 -1.001 1.00 0.00 O ATOM 395 CB PRO A 680 11.196 -2.751 -3.828 1.00 0.00 C ATOM 396 CG PRO A 680 11.865 -1.551 -4.525 1.00 0.00 C ATOM 397 CD PRO A 680 11.083 -0.279 -4.178 1.00 0.00 C ATOM 0 HA PRO A 680 9.047 -2.734 -3.336 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.902 -3.239 -3.156 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.891 -3.494 -4.565 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.902 -1.457 -4.202 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.880 -1.702 -5.604 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.705 0.449 -3.657 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.695 0.213 -5.070 1.00 0.00 H new ATOM 405 N HIS A 681 9.081 -2.900 -0.882 1.00 0.00 N ATOM 406 CA HIS A 681 9.180 -3.193 0.577 1.00 0.00 C ATOM 407 C HIS A 681 8.192 -4.299 0.958 1.00 0.00 C ATOM 408 O HIS A 681 7.724 -5.042 0.118 1.00 0.00 O ATOM 409 CB HIS A 681 8.822 -1.879 1.272 1.00 0.00 C ATOM 410 CG HIS A 681 9.978 -0.923 1.153 1.00 0.00 C ATOM 411 ND1 HIS A 681 11.296 -1.353 1.176 1.00 0.00 N ATOM 412 CD2 HIS A 681 10.031 0.441 1.004 1.00 0.00 C ATOM 413 CE1 HIS A 681 12.079 -0.267 1.040 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.359 0.853 0.932 1.00 0.00 N ATOM 0 H HIS A 681 8.151 -3.012 -1.285 1.00 0.00 H new ATOM 0 HA HIS A 681 10.171 -3.543 0.865 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.929 -1.447 0.820 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.592 -2.060 2.322 1.00 0.00 H new ATOM 0 HD2 HIS A 681 9.173 1.095 0.951 1.00 0.00 H new ATOM 0 HE1 HIS A 681 13.158 -0.297 1.021 1.00 0.00 H new ATOM 0 HE2 HIS A 681 11.707 1.805 0.821 1.00 0.00 H new ATOM 422 N THR A 682 7.875 -4.422 2.220 1.00 0.00 N ATOM 423 CA THR A 682 6.923 -5.490 2.644 1.00 0.00 C ATOM 424 C THR A 682 5.826 -4.911 3.542 1.00 0.00 C ATOM 425 O THR A 682 6.088 -4.142 4.446 1.00 0.00 O ATOM 426 CB THR A 682 7.777 -6.491 3.424 1.00 0.00 C ATOM 427 OG1 THR A 682 8.651 -7.164 2.529 1.00 0.00 O ATOM 428 CG2 THR A 682 6.869 -7.506 4.118 1.00 0.00 C ATOM 0 H THR A 682 8.232 -3.832 2.972 1.00 0.00 H new ATOM 0 HA THR A 682 6.420 -5.950 1.793 1.00 0.00 H new ATOM 0 HB THR A 682 8.365 -5.962 4.174 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.200 -7.805 3.028 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.478 -8.219 4.674 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.201 -6.987 4.805 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.279 -8.037 3.371 1.00 0.00 H new ATOM 436 N SER A 683 4.597 -5.283 3.303 1.00 0.00 N ATOM 437 CA SER A 683 3.481 -4.764 4.144 1.00 0.00 C ATOM 438 C SER A 683 3.242 -5.696 5.335 1.00 0.00 C ATOM 439 O SER A 683 3.458 -6.889 5.253 1.00 0.00 O ATOM 440 CB SER A 683 2.263 -4.753 3.220 1.00 0.00 C ATOM 441 OG SER A 683 2.445 -3.764 2.217 1.00 0.00 O ATOM 0 H SER A 683 4.318 -5.925 2.561 1.00 0.00 H new ATOM 0 HA SER A 683 3.693 -3.775 4.551 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.131 -5.733 2.761 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.359 -4.545 3.793 1.00 0.00 H new ATOM 0 HG SER A 683 2.081 -4.089 1.367 1.00 0.00 H new ATOM 447 N LEU A 684 2.794 -5.161 6.439 1.00 0.00 N ATOM 448 CA LEU A 684 2.537 -6.018 7.635 1.00 0.00 C ATOM 449 C LEU A 684 1.425 -5.408 8.495 1.00 0.00 C ATOM 450 O LEU A 684 0.854 -4.390 8.156 1.00 0.00 O ATOM 451 CB LEU A 684 3.867 -6.053 8.400 1.00 0.00 C ATOM 452 CG LEU A 684 4.019 -4.789 9.254 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.423 -4.747 9.861 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.802 -3.553 8.379 1.00 0.00 C ATOM 0 H LEU A 684 2.595 -4.169 6.565 1.00 0.00 H new ATOM 0 HA LEU A 684 2.206 -7.020 7.362 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.906 -6.937 9.036 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.697 -6.128 7.698 1.00 0.00 H new ATOM 0 HG LEU A 684 3.279 -4.801 10.055 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.530 -3.848 10.468 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.576 -5.627 10.486 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.165 -4.736 9.062 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.910 -2.654 8.986 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.540 -3.541 7.577 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.801 -3.583 7.949 1.00 0.00 H new ATOM 466 N ALA A 685 1.115 -6.020 9.604 1.00 0.00 N ATOM 467 CA ALA A 685 0.044 -5.468 10.482 1.00 0.00 C ATOM 468 C ALA A 685 0.465 -4.100 11.025 1.00 0.00 C ATOM 469 O ALA A 685 0.828 -3.963 12.177 1.00 0.00 O ATOM 470 CB ALA A 685 -0.099 -6.479 11.620 1.00 0.00 C ATOM 0 H ALA A 685 1.555 -6.876 9.940 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.896 -5.324 9.949 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.872 -6.142 12.311 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.377 -7.450 11.211 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.849 -6.566 12.150 1.00 0.00 H new ATOM 476 N GLY A 686 0.424 -3.088 10.202 1.00 0.00 N ATOM 477 CA GLY A 686 0.825 -1.730 10.667 1.00 0.00 C ATOM 478 C GLY A 686 0.805 -0.756 9.487 1.00 0.00 C ATOM 479 O GLY A 686 0.524 0.416 9.643 1.00 0.00 O ATOM 0 H GLY A 686 0.130 -3.143 9.227 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.145 -1.386 11.447 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.822 -1.765 11.106 1.00 0.00 H new ATOM 483 N TRP A 687 1.100 -1.229 8.306 1.00 0.00 N ATOM 484 CA TRP A 687 1.095 -0.324 7.118 1.00 0.00 C ATOM 485 C TRP A 687 -0.316 -0.236 6.525 1.00 0.00 C ATOM 486 O TRP A 687 -0.489 -0.109 5.329 1.00 0.00 O ATOM 487 CB TRP A 687 2.054 -0.974 6.117 1.00 0.00 C ATOM 488 CG TRP A 687 3.464 -0.792 6.580 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.830 -0.378 7.814 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.698 -1.009 5.838 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.211 -0.328 7.878 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.792 -0.708 6.685 1.00 0.00 C ATOM 493 CE3 TRP A 687 4.974 -1.435 4.526 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.111 -0.824 6.245 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.301 -1.553 4.080 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.367 -1.248 4.939 1.00 0.00 C ATOM 0 H TRP A 687 1.344 -2.200 8.112 1.00 0.00 H new ATOM 0 HA TRP A 687 1.398 0.691 7.374 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.828 -2.036 6.018 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.924 -0.527 5.131 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.154 -0.127 8.618 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.736 -0.045 8.706 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.160 -1.673 3.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.929 -0.588 6.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.501 -1.880 3.070 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.385 -1.341 4.591 1.00 0.00 H new ATOM 507 N GLU A 688 -1.325 -0.309 7.351 1.00 0.00 N ATOM 508 CA GLU A 688 -2.723 -0.236 6.824 1.00 0.00 C ATOM 509 C GLU A 688 -3.215 1.219 6.785 1.00 0.00 C ATOM 510 O GLU A 688 -3.745 1.654 5.782 1.00 0.00 O ATOM 511 CB GLU A 688 -3.603 -1.079 7.768 1.00 0.00 C ATOM 512 CG GLU A 688 -2.755 -2.102 8.537 1.00 0.00 C ATOM 513 CD GLU A 688 -3.668 -3.170 9.140 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.422 -3.770 8.392 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.598 -3.371 10.342 1.00 0.00 O ATOM 0 H GLU A 688 -1.245 -0.415 8.362 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.770 -0.617 5.804 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.119 -0.426 8.472 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.370 -1.596 7.192 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -2.029 -2.564 7.868 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.191 -1.604 9.325 1.00 0.00 H new ATOM 522 N PRO A 689 -3.033 1.935 7.873 1.00 0.00 N ATOM 523 CA PRO A 689 -3.477 3.349 7.932 1.00 0.00 C ATOM 524 C PRO A 689 -2.596 4.234 7.042 1.00 0.00 C ATOM 525 O PRO A 689 -2.803 5.426 6.946 1.00 0.00 O ATOM 526 CB PRO A 689 -3.278 3.699 9.411 1.00 0.00 C ATOM 527 CG PRO A 689 -2.716 2.463 10.138 1.00 0.00 C ATOM 528 CD PRO A 689 -2.389 1.389 9.091 1.00 0.00 C ATOM 0 HA PRO A 689 -4.498 3.499 7.581 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.593 4.541 9.512 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.224 4.003 9.858 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.821 2.729 10.700 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.443 2.083 10.856 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.314 1.261 8.961 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.795 0.416 9.365 1.00 0.00 H new ATOM 536 N SER A 690 -1.611 3.662 6.400 1.00 0.00 N ATOM 537 CA SER A 690 -0.711 4.471 5.527 1.00 0.00 C ATOM 538 C SER A 690 0.000 5.541 6.360 1.00 0.00 C ATOM 539 O SER A 690 -0.089 6.721 6.083 1.00 0.00 O ATOM 540 CB SER A 690 -1.622 5.114 4.480 1.00 0.00 C ATOM 541 OG SER A 690 -2.091 6.367 4.960 1.00 0.00 O ATOM 0 H SER A 690 -1.391 2.667 6.443 1.00 0.00 H new ATOM 0 HA SER A 690 0.063 3.863 5.059 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.078 5.252 3.546 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.465 4.457 4.264 1.00 0.00 H new ATOM 0 HG SER A 690 -2.753 6.219 5.668 1.00 0.00 H new ATOM 547 N ASN A 691 0.703 5.135 7.381 1.00 0.00 N ATOM 548 CA ASN A 691 1.416 6.128 8.237 1.00 0.00 C ATOM 549 C ASN A 691 2.716 6.569 7.563 1.00 0.00 C ATOM 550 O ASN A 691 3.307 7.567 7.923 1.00 0.00 O ATOM 551 CB ASN A 691 1.726 5.392 9.543 1.00 0.00 C ATOM 552 CG ASN A 691 0.545 4.504 9.939 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.543 4.990 10.179 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.717 3.213 10.019 1.00 0.00 N ATOM 0 H ASN A 691 0.815 4.160 7.660 1.00 0.00 H new ATOM 0 HA ASN A 691 0.816 7.023 8.405 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.623 4.785 9.423 1.00 0.00 H new ATOM 0 HB3 ASN A 691 1.932 6.112 10.335 1.00 0.00 H new ATOM 0 HD21 ASN A 691 -0.062 2.610 10.283 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.631 2.807 9.817 1.00 0.00 H new ATOM 561 N VAL A 692 3.170 5.830 6.588 1.00 0.00 N ATOM 562 CA VAL A 692 4.433 6.208 5.895 1.00 0.00 C ATOM 563 C VAL A 692 4.155 6.521 4.421 1.00 0.00 C ATOM 564 O VAL A 692 4.406 5.703 3.557 1.00 0.00 O ATOM 565 CB VAL A 692 5.338 4.982 6.025 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.488 4.614 7.501 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.714 3.808 5.271 1.00 0.00 C ATOM 0 H VAL A 692 2.721 4.982 6.242 1.00 0.00 H new ATOM 0 HA VAL A 692 4.891 7.098 6.326 1.00 0.00 H new ATOM 0 HB VAL A 692 6.318 5.207 5.604 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.133 3.740 7.594 1.00 0.00 H new ATOM 0 HG12 VAL A 692 5.930 5.451 8.042 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.508 4.388 7.921 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.358 2.933 5.363 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.735 3.584 5.693 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.604 4.069 4.218 1.00 0.00 H new ATOM 577 N PRO A 693 3.640 7.699 4.177 1.00 0.00 N ATOM 578 CA PRO A 693 3.325 8.120 2.792 1.00 0.00 C ATOM 579 C PRO A 693 4.592 8.120 1.932 1.00 0.00 C ATOM 580 O PRO A 693 4.530 8.168 0.719 1.00 0.00 O ATOM 581 CB PRO A 693 2.784 9.540 2.986 1.00 0.00 C ATOM 582 CG PRO A 693 2.810 9.880 4.488 1.00 0.00 C ATOM 583 CD PRO A 693 3.348 8.667 5.260 1.00 0.00 C ATOM 0 HA PRO A 693 2.622 7.462 2.280 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.389 10.254 2.427 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.767 9.613 2.600 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.440 10.751 4.667 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.808 10.134 4.835 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.241 8.915 5.834 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.614 8.277 5.965 1.00 0.00 H new ATOM 591 N ALA A 694 5.741 8.064 2.549 1.00 0.00 N ATOM 592 CA ALA A 694 7.008 8.058 1.763 1.00 0.00 C ATOM 593 C ALA A 694 6.940 6.994 0.666 1.00 0.00 C ATOM 594 O ALA A 694 7.503 7.150 -0.400 1.00 0.00 O ATOM 595 CB ALA A 694 8.101 7.715 2.777 1.00 0.00 C ATOM 0 H ALA A 694 5.857 8.022 3.561 1.00 0.00 H new ATOM 0 HA ALA A 694 7.195 9.012 1.270 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.068 7.691 2.275 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.119 8.470 3.563 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.896 6.739 3.217 1.00 0.00 H new ATOM 601 N LEU A 695 6.253 5.913 0.916 1.00 0.00 N ATOM 602 CA LEU A 695 6.151 4.840 -0.116 1.00 0.00 C ATOM 603 C LEU A 695 4.686 4.459 -0.353 1.00 0.00 C ATOM 604 O LEU A 695 4.362 3.765 -1.296 1.00 0.00 O ATOM 605 CB LEU A 695 6.926 3.650 0.457 1.00 0.00 C ATOM 606 CG LEU A 695 6.588 3.472 1.940 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.108 3.110 2.095 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.444 2.345 2.520 1.00 0.00 C ATOM 0 H LEU A 695 5.758 5.726 1.788 1.00 0.00 H new ATOM 0 HA LEU A 695 6.553 5.163 -1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.676 2.743 -0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.997 3.811 0.336 1.00 0.00 H new ATOM 0 HG LEU A 695 6.790 4.403 2.470 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.873 2.984 3.152 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.493 3.908 1.679 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.904 2.180 1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 695 7.207 2.215 3.576 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.237 1.418 1.984 1.00 0.00 H new ATOM 0 HD23 LEU A 695 8.499 2.598 2.414 1.00 0.00 H new ATOM 620 N TRP A 696 3.799 4.900 0.498 1.00 0.00 N ATOM 621 CA TRP A 696 2.361 4.551 0.317 1.00 0.00 C ATOM 622 C TRP A 696 1.581 5.760 -0.211 1.00 0.00 C ATOM 623 O TRP A 696 1.169 6.621 0.541 1.00 0.00 O ATOM 624 CB TRP A 696 1.868 4.168 1.713 1.00 0.00 C ATOM 625 CG TRP A 696 2.095 2.707 1.945 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.610 2.173 3.077 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.822 1.588 1.052 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.672 0.799 2.936 1.00 0.00 N ATOM 629 CE2 TRP A 696 2.197 0.389 1.705 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.291 1.496 -0.247 1.00 0.00 C ATOM 631 CZ2 TRP A 696 2.051 -0.854 1.092 1.00 0.00 C ATOM 632 CZ3 TRP A 696 1.143 0.244 -0.868 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.523 -0.928 -0.199 1.00 0.00 C ATOM 0 H TRP A 696 4.007 5.485 1.308 1.00 0.00 H new ATOM 0 HA TRP A 696 2.222 3.745 -0.403 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.394 4.752 2.468 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.808 4.401 1.811 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.922 2.730 3.948 1.00 0.00 H new ATOM 0 HE1 TRP A 696 3.025 0.165 3.653 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.995 2.393 -0.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 2.344 -1.754 1.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.734 0.184 -1.866 1.00 0.00 H new ATOM 0 HH2 TRP A 696 1.408 -1.887 -0.681 1.00 0.00 H new ATOM 644 N GLN A 697 1.371 5.828 -1.497 1.00 0.00 N ATOM 645 CA GLN A 697 0.611 6.977 -2.070 1.00 0.00 C ATOM 646 C GLN A 697 -0.799 6.527 -2.457 1.00 0.00 C ATOM 647 O GLN A 697 -0.977 5.657 -3.284 1.00 0.00 O ATOM 648 CB GLN A 697 1.399 7.397 -3.311 1.00 0.00 C ATOM 649 CG GLN A 697 0.774 8.657 -3.911 1.00 0.00 C ATOM 650 CD GLN A 697 1.774 9.811 -3.837 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.678 9.900 -4.645 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.650 10.707 -2.897 1.00 0.00 N ATOM 0 H GLN A 697 1.692 5.138 -2.176 1.00 0.00 H new ATOM 0 HA GLN A 697 0.504 7.799 -1.362 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.440 7.585 -3.047 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.397 6.592 -4.046 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.489 8.476 -4.947 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.136 8.916 -3.371 1.00 0.00 H new ATOM 0 HE21 GLN A 697 0.892 10.633 -2.219 1.00 0.00 H new ATOM 0 HE22 GLN A 697 2.311 11.482 -2.840 1.00 0.00 H new ATOM 661 N LEU A 698 -1.806 7.104 -1.863 1.00 0.00 N ATOM 662 CA LEU A 698 -3.196 6.689 -2.203 1.00 0.00 C ATOM 663 C LEU A 698 -3.852 7.706 -3.136 1.00 0.00 C ATOM 664 O LEU A 698 -3.226 8.638 -3.599 1.00 0.00 O ATOM 665 CB LEU A 698 -3.935 6.625 -0.866 1.00 0.00 C ATOM 666 CG LEU A 698 -4.282 8.040 -0.397 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.647 8.443 -0.957 1.00 0.00 C ATOM 668 CD2 LEU A 698 -4.328 8.071 1.133 1.00 0.00 C ATOM 0 H LEU A 698 -1.728 7.840 -1.161 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.218 5.732 -2.725 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.845 6.033 -0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.315 6.127 -0.121 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.524 8.738 -0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -5.894 9.451 -0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.615 8.419 -2.046 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.406 7.746 -0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.575 9.078 1.469 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -5.086 7.374 1.488 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -3.355 7.784 1.532 1.00 0.00 H new ATOM 680 N GLN A 699 -5.112 7.526 -3.415 1.00 0.00 N ATOM 681 CA GLN A 699 -5.819 8.476 -4.322 1.00 0.00 C ATOM 682 C GLN A 699 -7.334 8.371 -4.122 1.00 0.00 C ATOM 683 CB GLN A 699 -5.430 8.035 -5.733 1.00 0.00 C ATOM 684 CG GLN A 699 -6.011 6.648 -6.013 1.00 0.00 C ATOM 685 CD GLN A 699 -6.808 6.681 -7.318 1.00 0.00 C ATOM 686 OE1 GLN A 699 -8.006 6.471 -7.318 1.00 0.00 O ATOM 687 NE2 GLN A 699 -6.191 6.938 -8.439 1.00 0.00 N ATOM 0 H GLN A 699 -5.684 6.762 -3.055 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.547 9.514 -4.129 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.803 8.751 -6.465 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.345 8.013 -5.832 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.209 5.914 -6.083 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.655 6.339 -5.189 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -5.186 7.114 -8.439 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -6.713 6.963 -9.315 1.00 0.00 H new TER 696 GLN A 699