USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 305 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= -0.04 X(o=-10,f=-10) USER MOD Set 1.2: A 681 HIS : no HE2:sc= -10.3! C(o=-10!,f=-12!) USER MOD Set 2.1: A 675 TYR OH : rot 165:sc= -0.952! USER MOD Set 2.2: A 690 SER OG : rot -66:sc=-0.00813! USER MOD Set 3.1: A 674 THR OG1 : rot 38:sc= 0.342 USER MOD Set 3.2: A 699 GLN : amide:sc= -0.108 X(o=0.23,f=0.11) USER MOD Set 4.1: A 663 THR OG1 : rot 180:sc= 0.00937 USER MOD Set 4.2: A 666 GLN : amide:sc= -0.83 K(o=-0.82,f=-5.2!) USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 659 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 660 THR OG1 : rot 107:sc= 0.335 USER MOD Single : A 662 TYR OH : rot 120:sc= 0.298 USER MOD Single : A 669 THR OG1 : rot 180:sc= 0 USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 CYS SG : rot -100:sc= -0.0582 USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 138:sc= 1.26 USER MOD Single : A 691 ASN : amide:sc= -3.9! C(o=-3.9!,f=-6.1!) USER MOD Single : A 697 GLN : amide:sc= -0.866 K(o=-0.87,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -5.130 -5.184 -1.048 1.00 0.00 N ATOM 11 CA TRP A 656 -3.947 -5.152 -0.142 1.00 0.00 C ATOM 12 C TRP A 656 -3.990 -6.333 0.832 1.00 0.00 C ATOM 13 O TRP A 656 -5.040 -6.734 1.294 1.00 0.00 O ATOM 14 CB TRP A 656 -4.065 -3.832 0.620 1.00 0.00 C ATOM 15 CG TRP A 656 -3.093 -3.826 1.755 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.789 -3.481 1.659 1.00 0.00 C ATOM 17 CD2 TRP A 656 -3.321 -4.177 3.151 1.00 0.00 C ATOM 18 NE1 TRP A 656 -1.202 -3.597 2.906 1.00 0.00 N ATOM 19 CE2 TRP A 656 -2.105 -4.024 3.859 1.00 0.00 C ATOM 20 CE3 TRP A 656 -4.453 -4.611 3.866 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -2.016 -4.290 5.225 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -4.366 -4.881 5.241 1.00 0.00 C ATOM 23 CH2 TRP A 656 -3.150 -4.720 5.920 1.00 0.00 C ATOM 0 HA TRP A 656 -3.009 -5.226 -0.692 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.866 -2.994 -0.048 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -5.080 -3.706 0.996 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.288 -3.166 0.756 1.00 0.00 H new ATOM 0 HE1 TRP A 656 -0.221 -3.392 3.098 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -5.395 -4.737 3.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -1.077 -4.165 5.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -5.241 -5.215 5.779 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -3.090 -4.928 6.978 1.00 0.00 H new ATOM 34 N GLN A 657 -2.852 -6.894 1.147 1.00 0.00 N ATOM 35 CA GLN A 657 -2.822 -8.048 2.092 1.00 0.00 C ATOM 36 C GLN A 657 -1.711 -7.848 3.130 1.00 0.00 C ATOM 37 O GLN A 657 -0.672 -7.291 2.838 1.00 0.00 O ATOM 38 CB GLN A 657 -2.528 -9.268 1.219 1.00 0.00 C ATOM 39 CG GLN A 657 -3.432 -9.248 -0.016 1.00 0.00 C ATOM 40 CD GLN A 657 -3.859 -10.675 -0.363 1.00 0.00 C ATOM 41 OE1 GLN A 657 -5.007 -11.036 -0.195 1.00 0.00 O ATOM 42 NE2 GLN A 657 -2.979 -11.509 -0.845 1.00 0.00 N ATOM 0 H GLN A 657 -1.942 -6.602 0.790 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.757 -8.158 2.642 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.481 -9.266 0.915 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.693 -10.183 1.788 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.310 -8.631 0.174 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -2.904 -8.801 -0.858 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -2.015 -11.208 -0.987 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -3.255 -12.462 -1.080 1.00 0.00 H new ATOM 51 N VAL A 658 -1.922 -8.295 4.339 1.00 0.00 N ATOM 52 CA VAL A 658 -0.876 -8.126 5.390 1.00 0.00 C ATOM 53 C VAL A 658 0.241 -9.157 5.201 1.00 0.00 C ATOM 54 O VAL A 658 0.005 -10.273 4.782 1.00 0.00 O ATOM 55 CB VAL A 658 -1.601 -8.359 6.715 1.00 0.00 C ATOM 56 CG1 VAL A 658 -0.706 -7.916 7.873 1.00 0.00 C ATOM 57 CG2 VAL A 658 -2.899 -7.548 6.737 1.00 0.00 C ATOM 0 H VAL A 658 -2.772 -8.769 4.644 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.409 -7.142 5.349 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.832 -9.419 6.819 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -1.224 -8.083 8.817 1.00 0.00 H new ATOM 0 HG12 VAL A 658 0.219 -8.493 7.860 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -0.474 -6.856 7.769 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -3.416 -7.714 7.682 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -2.668 -6.488 6.632 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -3.539 -7.863 5.913 1.00 0.00 H new ATOM 67 N ASN A 659 1.458 -8.793 5.507 1.00 0.00 N ATOM 68 CA ASN A 659 2.589 -9.753 5.344 1.00 0.00 C ATOM 69 C ASN A 659 2.770 -10.110 3.867 1.00 0.00 C ATOM 70 O ASN A 659 2.686 -11.259 3.481 1.00 0.00 O ATOM 71 CB ASN A 659 2.179 -10.989 6.145 1.00 0.00 C ATOM 72 CG ASN A 659 3.203 -11.245 7.253 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.347 -11.552 6.980 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.838 -11.132 8.501 1.00 0.00 N ATOM 0 H ASN A 659 1.718 -7.873 5.863 1.00 0.00 H new ATOM 0 HA ASN A 659 3.535 -9.338 5.690 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.189 -10.843 6.577 1.00 0.00 H new ATOM 0 HB3 ASN A 659 2.115 -11.856 5.488 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.513 -11.301 9.247 1.00 0.00 H new ATOM 0 HD22 ASN A 659 1.878 -10.874 8.730 1.00 0.00 H new ATOM 81 N THR A 660 3.016 -9.134 3.036 1.00 0.00 N ATOM 82 CA THR A 660 3.199 -9.424 1.585 1.00 0.00 C ATOM 83 C THR A 660 4.345 -8.585 1.012 1.00 0.00 C ATOM 84 O THR A 660 4.791 -7.630 1.615 1.00 0.00 O ATOM 85 CB THR A 660 1.870 -9.032 0.936 1.00 0.00 C ATOM 86 OG1 THR A 660 0.797 -9.505 1.736 1.00 0.00 O ATOM 87 CG2 THR A 660 1.780 -9.649 -0.461 1.00 0.00 C ATOM 0 H THR A 660 3.098 -8.152 3.298 1.00 0.00 H new ATOM 0 HA THR A 660 3.453 -10.468 1.402 1.00 0.00 H new ATOM 0 HB THR A 660 1.811 -7.947 0.854 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.374 -8.750 2.196 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.833 -9.369 -0.922 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.604 -9.284 -1.074 1.00 0.00 H new ATOM 0 HG23 THR A 660 1.839 -10.735 -0.384 1.00 0.00 H new ATOM 95 N ALA A 661 4.824 -8.938 -0.150 1.00 0.00 N ATOM 96 CA ALA A 661 5.942 -8.164 -0.765 1.00 0.00 C ATOM 97 C ALA A 661 5.428 -7.352 -1.957 1.00 0.00 C ATOM 98 O ALA A 661 4.906 -7.894 -2.911 1.00 0.00 O ATOM 99 CB ALA A 661 6.946 -9.218 -1.230 1.00 0.00 C ATOM 0 H ALA A 661 4.490 -9.729 -0.701 1.00 0.00 H new ATOM 0 HA ALA A 661 6.388 -7.457 -0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.800 -8.726 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.285 -9.801 -0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.470 -9.880 -1.954 1.00 0.00 H new ATOM 105 N TYR A 662 5.570 -6.055 -1.910 1.00 0.00 N ATOM 106 CA TYR A 662 5.090 -5.212 -3.043 1.00 0.00 C ATOM 107 C TYR A 662 6.267 -4.467 -3.680 1.00 0.00 C ATOM 108 O TYR A 662 7.218 -4.105 -3.016 1.00 0.00 O ATOM 109 CB TYR A 662 4.108 -4.224 -2.411 1.00 0.00 C ATOM 110 CG TYR A 662 2.868 -4.961 -1.967 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.209 -5.823 -2.852 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.376 -4.783 -0.668 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.060 -6.507 -2.439 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.226 -5.466 -0.255 1.00 0.00 C ATOM 115 CZ TYR A 662 0.567 -6.327 -1.140 1.00 0.00 C ATOM 116 OH TYR A 662 -0.566 -7.001 -0.733 1.00 0.00 O ATOM 0 H TYR A 662 5.997 -5.543 -1.138 1.00 0.00 H new ATOM 0 HA TYR A 662 4.623 -5.803 -3.831 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.573 -3.727 -1.560 1.00 0.00 H new ATOM 0 HB3 TYR A 662 3.845 -3.447 -3.129 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.588 -5.960 -3.854 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.884 -4.119 0.015 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.553 -7.173 -3.121 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.847 -5.328 0.747 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.350 -7.570 0.035 1.00 0.00 H new ATOM 126 N THR A 663 6.210 -4.235 -4.964 1.00 0.00 N ATOM 127 CA THR A 663 7.326 -3.513 -5.641 1.00 0.00 C ATOM 128 C THR A 663 6.953 -2.042 -5.837 1.00 0.00 C ATOM 129 O THR A 663 5.830 -1.642 -5.606 1.00 0.00 O ATOM 130 CB THR A 663 7.487 -4.208 -6.994 1.00 0.00 C ATOM 131 OG1 THR A 663 6.250 -4.174 -7.692 1.00 0.00 O ATOM 132 CG2 THR A 663 7.913 -5.661 -6.778 1.00 0.00 C ATOM 0 H THR A 663 5.440 -4.514 -5.573 1.00 0.00 H new ATOM 0 HA THR A 663 8.248 -3.537 -5.060 1.00 0.00 H new ATOM 0 HB THR A 663 8.249 -3.692 -7.578 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.352 -4.618 -8.560 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.027 -6.154 -7.743 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.862 -5.686 -6.243 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.153 -6.180 -6.193 1.00 0.00 H new ATOM 140 N ALA A 664 7.885 -1.232 -6.260 1.00 0.00 N ATOM 141 CA ALA A 664 7.571 0.210 -6.469 1.00 0.00 C ATOM 142 C ALA A 664 6.566 0.365 -7.613 1.00 0.00 C ATOM 143 O ALA A 664 6.656 -0.299 -8.626 1.00 0.00 O ATOM 144 CB ALA A 664 8.905 0.862 -6.831 1.00 0.00 C ATOM 0 H ALA A 664 8.845 -1.504 -6.469 1.00 0.00 H new ATOM 0 HA ALA A 664 7.125 0.669 -5.587 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.755 1.928 -7.000 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.613 0.721 -6.014 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.300 0.403 -7.737 1.00 0.00 H new ATOM 150 N GLY A 665 5.603 1.230 -7.455 1.00 0.00 N ATOM 151 CA GLY A 665 4.589 1.419 -8.531 1.00 0.00 C ATOM 152 C GLY A 665 3.534 0.316 -8.430 1.00 0.00 C ATOM 153 O GLY A 665 2.917 -0.059 -9.406 1.00 0.00 O ATOM 0 H GLY A 665 5.474 1.814 -6.629 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.119 2.398 -8.436 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.070 1.390 -9.509 1.00 0.00 H new ATOM 157 N GLN A 666 3.324 -0.208 -7.252 1.00 0.00 N ATOM 158 CA GLN A 666 2.308 -1.289 -7.086 1.00 0.00 C ATOM 159 C GLN A 666 0.926 -0.678 -6.837 1.00 0.00 C ATOM 160 O GLN A 666 0.789 0.518 -6.674 1.00 0.00 O ATOM 161 CB GLN A 666 2.772 -2.085 -5.866 1.00 0.00 C ATOM 162 CG GLN A 666 2.019 -3.416 -5.803 1.00 0.00 C ATOM 163 CD GLN A 666 2.097 -4.114 -7.161 1.00 0.00 C ATOM 164 OE1 GLN A 666 1.272 -3.883 -8.024 1.00 0.00 O ATOM 165 NE2 GLN A 666 3.060 -4.964 -7.390 1.00 0.00 N ATOM 0 H GLN A 666 3.811 0.065 -6.398 1.00 0.00 H new ATOM 0 HA GLN A 666 2.223 -1.918 -7.972 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.845 -2.266 -5.924 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.594 -1.512 -4.956 1.00 0.00 H new ATOM 0 HG2 GLN A 666 2.450 -4.053 -5.030 1.00 0.00 H new ATOM 0 HG3 GLN A 666 0.978 -3.244 -5.531 1.00 0.00 H new ATOM 0 HE21 GLN A 666 3.752 -5.158 -6.666 1.00 0.00 H new ATOM 0 HE22 GLN A 666 3.121 -5.435 -8.293 1.00 0.00 H new ATOM 174 N LEU A 667 -0.098 -1.486 -6.809 1.00 0.00 N ATOM 175 CA LEU A 667 -1.464 -0.940 -6.573 1.00 0.00 C ATOM 176 C LEU A 667 -2.245 -1.830 -5.601 1.00 0.00 C ATOM 177 O LEU A 667 -2.756 -2.870 -5.969 1.00 0.00 O ATOM 178 CB LEU A 667 -2.132 -0.935 -7.949 1.00 0.00 C ATOM 179 CG LEU A 667 -3.142 0.211 -8.021 1.00 0.00 C ATOM 180 CD1 LEU A 667 -4.059 0.160 -6.797 1.00 0.00 C ATOM 181 CD2 LEU A 667 -2.392 1.545 -8.040 1.00 0.00 C ATOM 0 H LEU A 667 -0.048 -2.497 -6.939 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.433 0.054 -6.127 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.380 -0.821 -8.730 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.633 -1.887 -8.125 1.00 0.00 H new ATOM 0 HG LEU A 667 -3.740 0.114 -8.927 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -4.779 0.977 -6.848 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -4.590 -0.792 -6.780 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -3.462 0.259 -5.891 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -3.109 2.365 -8.091 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -1.796 1.640 -7.132 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -1.736 1.581 -8.910 1.00 0.00 H new ATOM 193 N VAL A 668 -2.351 -1.425 -4.364 1.00 0.00 N ATOM 194 CA VAL A 668 -3.109 -2.239 -3.370 1.00 0.00 C ATOM 195 C VAL A 668 -4.401 -1.511 -2.990 1.00 0.00 C ATOM 196 O VAL A 668 -4.568 -0.346 -3.282 1.00 0.00 O ATOM 197 CB VAL A 668 -2.180 -2.366 -2.156 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.751 -2.642 -2.629 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.203 -1.064 -1.346 1.00 0.00 C ATOM 0 H VAL A 668 -1.945 -0.564 -3.998 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.390 -3.217 -3.759 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.523 -3.189 -1.529 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.093 -2.732 -1.765 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.730 -3.570 -3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.412 -1.821 -3.260 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.542 -1.159 -0.485 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.865 -0.239 -1.973 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.219 -0.867 -1.003 1.00 0.00 H new ATOM 209 N THR A 669 -5.314 -2.177 -2.341 1.00 0.00 N ATOM 210 CA THR A 669 -6.581 -1.495 -1.951 1.00 0.00 C ATOM 211 C THR A 669 -7.020 -1.941 -0.553 1.00 0.00 C ATOM 212 O THR A 669 -7.330 -3.095 -0.329 1.00 0.00 O ATOM 213 CB THR A 669 -7.607 -1.919 -3.001 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.323 -3.241 -3.433 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.541 -0.965 -4.195 1.00 0.00 C ATOM 0 H THR A 669 -5.240 -3.156 -2.065 1.00 0.00 H new ATOM 0 HA THR A 669 -6.467 -0.412 -1.913 1.00 0.00 H new ATOM 0 HB THR A 669 -8.606 -1.886 -2.567 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.982 -3.514 -4.105 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.273 -1.268 -4.944 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.760 0.050 -3.863 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.542 -0.996 -4.631 1.00 0.00 H new ATOM 287 N THR A 674 -7.959 3.009 -1.984 1.00 0.00 N ATOM 288 CA THR A 674 -7.038 2.773 -3.130 1.00 0.00 C ATOM 289 C THR A 674 -5.629 3.239 -2.756 1.00 0.00 C ATOM 290 O THR A 674 -5.414 4.388 -2.422 1.00 0.00 O ATOM 291 CB THR A 674 -7.601 3.618 -4.274 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.972 3.298 -4.468 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.820 3.328 -5.556 1.00 0.00 C ATOM 0 HA THR A 674 -6.970 1.721 -3.406 1.00 0.00 H new ATOM 0 HB THR A 674 -7.507 4.675 -4.026 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.397 3.141 -3.599 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.222 3.930 -6.371 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.769 3.575 -5.406 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.912 2.271 -5.807 1.00 0.00 H new ATOM 301 N TYR A 675 -4.669 2.358 -2.794 1.00 0.00 N ATOM 302 CA TYR A 675 -3.281 2.755 -2.423 1.00 0.00 C ATOM 303 C TYR A 675 -2.276 2.281 -3.473 1.00 0.00 C ATOM 304 O TYR A 675 -2.530 1.367 -4.231 1.00 0.00 O ATOM 305 CB TYR A 675 -3.015 2.052 -1.092 1.00 0.00 C ATOM 306 CG TYR A 675 -3.523 2.908 0.041 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.857 2.809 0.448 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.660 3.803 0.681 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.330 3.604 1.498 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.131 4.599 1.731 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.466 4.500 2.140 1.00 0.00 C ATOM 312 OH TYR A 675 -4.933 5.285 3.174 1.00 0.00 O ATOM 0 H TYR A 675 -4.784 1.382 -3.065 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.177 3.838 -2.355 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.509 1.080 -1.077 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.947 1.869 -0.973 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.523 2.119 -0.048 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.630 3.880 0.365 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.360 3.527 1.813 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.464 5.290 2.226 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.175 5.667 3.663 1.00 0.00 H new ATOM 322 N LYS A 676 -1.128 2.897 -3.508 1.00 0.00 N ATOM 323 CA LYS A 676 -0.085 2.490 -4.488 1.00 0.00 C ATOM 324 C LYS A 676 1.290 2.534 -3.817 1.00 0.00 C ATOM 325 O LYS A 676 1.597 3.443 -3.071 1.00 0.00 O ATOM 326 CB LYS A 676 -0.172 3.517 -5.619 1.00 0.00 C ATOM 327 CG LYS A 676 0.495 4.822 -5.184 1.00 0.00 C ATOM 328 CD LYS A 676 0.221 5.902 -6.227 1.00 0.00 C ATOM 329 CE LYS A 676 1.196 5.746 -7.395 1.00 0.00 C ATOM 330 NZ LYS A 676 0.895 6.891 -8.300 1.00 0.00 N ATOM 0 H LYS A 676 -0.866 3.670 -2.896 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.231 1.476 -4.861 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.315 3.129 -6.513 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -1.215 3.699 -5.878 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.111 5.133 -4.212 1.00 0.00 H new ATOM 0 HG3 LYS A 676 1.569 4.674 -5.070 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -0.806 5.825 -6.584 1.00 0.00 H new ATOM 0 HD3 LYS A 676 0.329 6.890 -5.779 1.00 0.00 H new ATOM 0 HE2 LYS A 676 2.230 5.774 -7.053 1.00 0.00 H new ATOM 0 HE3 LYS A 676 1.054 4.792 -7.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 1.524 6.854 -9.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -0.095 6.834 -8.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 1.045 7.785 -7.790 1.00 0.00 H new ATOM 344 N CYS A 677 2.115 1.563 -4.070 1.00 0.00 N ATOM 345 CA CYS A 677 3.466 1.555 -3.441 1.00 0.00 C ATOM 346 C CYS A 677 4.471 2.280 -4.337 1.00 0.00 C ATOM 347 O CYS A 677 4.446 2.147 -5.543 1.00 0.00 O ATOM 348 CB CYS A 677 3.836 0.078 -3.308 1.00 0.00 C ATOM 349 SG CYS A 677 4.549 -0.219 -1.672 1.00 0.00 S ATOM 0 H CYS A 677 1.916 0.773 -4.684 1.00 0.00 H new ATOM 0 HA CYS A 677 3.474 2.064 -2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.952 -0.544 -3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.549 -0.201 -4.084 1.00 0.00 H new ATOM 0 HG CYS A 677 5.845 -0.264 -1.765 1.00 0.00 H new ATOM 355 N LEU A 678 5.354 3.045 -3.757 1.00 0.00 N ATOM 356 CA LEU A 678 6.360 3.774 -4.582 1.00 0.00 C ATOM 357 C LEU A 678 7.731 3.112 -4.440 1.00 0.00 C ATOM 358 O LEU A 678 8.661 3.428 -5.155 1.00 0.00 O ATOM 359 CB LEU A 678 6.385 5.194 -4.016 1.00 0.00 C ATOM 360 CG LEU A 678 5.652 6.136 -4.971 1.00 0.00 C ATOM 361 CD1 LEU A 678 4.185 6.245 -4.556 1.00 0.00 C ATOM 362 CD2 LEU A 678 6.299 7.522 -4.918 1.00 0.00 C ATOM 0 H LEU A 678 5.423 3.197 -2.751 1.00 0.00 H new ATOM 0 HA LEU A 678 6.111 3.767 -5.643 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.912 5.214 -3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.415 5.525 -3.881 1.00 0.00 H new ATOM 0 HG LEU A 678 5.715 5.743 -5.986 1.00 0.00 H new ATOM 0 HD11 LEU A 678 3.663 6.917 -5.237 1.00 0.00 H new ATOM 0 HD12 LEU A 678 3.722 5.259 -4.593 1.00 0.00 H new ATOM 0 HD13 LEU A 678 4.122 6.637 -3.541 1.00 0.00 H new ATOM 0 HD21 LEU A 678 5.776 8.194 -5.599 1.00 0.00 H new ATOM 0 HD22 LEU A 678 6.237 7.914 -3.903 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.345 7.447 -5.214 1.00 0.00 H new ATOM 374 N GLN A 679 7.862 2.191 -3.525 1.00 0.00 N ATOM 375 CA GLN A 679 9.173 1.507 -3.340 1.00 0.00 C ATOM 376 C GLN A 679 8.957 0.036 -2.958 1.00 0.00 C ATOM 377 O GLN A 679 8.031 -0.282 -2.238 1.00 0.00 O ATOM 378 CB GLN A 679 9.857 2.254 -2.196 1.00 0.00 C ATOM 379 CG GLN A 679 10.215 3.671 -2.649 1.00 0.00 C ATOM 380 CD GLN A 679 10.880 4.421 -1.494 1.00 0.00 C ATOM 381 OE1 GLN A 679 10.446 5.492 -1.118 1.00 0.00 O ATOM 382 NE2 GLN A 679 11.924 3.900 -0.909 1.00 0.00 N ATOM 0 H GLN A 679 7.119 1.883 -2.898 1.00 0.00 H new ATOM 0 HA GLN A 679 9.771 1.518 -4.251 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.198 2.294 -1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.757 1.722 -1.888 1.00 0.00 H new ATOM 0 HG2 GLN A 679 10.887 3.632 -3.506 1.00 0.00 H new ATOM 0 HG3 GLN A 679 9.318 4.199 -2.971 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.289 3.001 -1.224 1.00 0.00 H new ATOM 0 HE22 GLN A 679 12.375 4.392 -0.137 1.00 0.00 H new ATOM 391 N PRO A 680 9.824 -0.820 -3.446 1.00 0.00 N ATOM 392 CA PRO A 680 9.724 -2.266 -3.139 1.00 0.00 C ATOM 393 C PRO A 680 9.791 -2.497 -1.626 1.00 0.00 C ATOM 394 O PRO A 680 10.856 -2.592 -1.050 1.00 0.00 O ATOM 395 CB PRO A 680 10.956 -2.846 -3.842 1.00 0.00 C ATOM 396 CG PRO A 680 11.718 -1.699 -4.534 1.00 0.00 C ATOM 397 CD PRO A 680 10.941 -0.393 -4.321 1.00 0.00 C ATOM 0 HA PRO A 680 8.790 -2.722 -3.467 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.602 -3.347 -3.120 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.655 -3.595 -4.574 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.724 -1.612 -4.123 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.826 -1.905 -5.599 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.557 0.372 -3.848 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.582 0.023 -5.262 1.00 0.00 H new ATOM 405 N HIS A 681 8.661 -2.587 -0.982 1.00 0.00 N ATOM 406 CA HIS A 681 8.658 -2.811 0.492 1.00 0.00 C ATOM 407 C HIS A 681 7.668 -3.923 0.854 1.00 0.00 C ATOM 408 O HIS A 681 6.817 -4.287 0.067 1.00 0.00 O ATOM 409 CB HIS A 681 8.217 -1.478 1.096 1.00 0.00 C ATOM 410 CG HIS A 681 9.267 -0.435 0.828 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.620 -0.734 0.818 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.179 0.908 0.556 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.285 0.403 0.549 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.455 1.436 0.382 1.00 0.00 N ATOM 0 H HIS A 681 7.739 -2.515 -1.412 1.00 0.00 H new ATOM 0 HA HIS A 681 9.634 -3.121 0.866 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.264 -1.169 0.666 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.062 -1.586 2.170 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.036 -1.650 0.985 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.259 1.470 0.487 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.360 0.473 0.477 1.00 0.00 H new ATOM 422 N THR A 682 7.775 -4.466 2.034 1.00 0.00 N ATOM 423 CA THR A 682 6.841 -5.556 2.440 1.00 0.00 C ATOM 424 C THR A 682 5.757 -5.013 3.378 1.00 0.00 C ATOM 425 O THR A 682 6.044 -4.394 4.383 1.00 0.00 O ATOM 426 CB THR A 682 7.719 -6.577 3.168 1.00 0.00 C ATOM 427 OG1 THR A 682 8.516 -7.273 2.220 1.00 0.00 O ATOM 428 CG2 THR A 682 6.836 -7.573 3.923 1.00 0.00 C ATOM 0 H THR A 682 8.468 -4.204 2.735 1.00 0.00 H new ATOM 0 HA THR A 682 6.325 -5.994 1.586 1.00 0.00 H new ATOM 0 HB THR A 682 8.364 -6.059 3.878 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.080 -7.926 2.684 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.465 -8.298 4.440 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.225 -7.039 4.651 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.188 -8.093 3.217 1.00 0.00 H new ATOM 436 N SER A 683 4.514 -5.246 3.055 1.00 0.00 N ATOM 437 CA SER A 683 3.410 -4.751 3.928 1.00 0.00 C ATOM 438 C SER A 683 3.303 -5.621 5.182 1.00 0.00 C ATOM 439 O SER A 683 3.531 -6.814 5.140 1.00 0.00 O ATOM 440 CB SER A 683 2.147 -4.883 3.078 1.00 0.00 C ATOM 441 OG SER A 683 1.801 -6.257 2.962 1.00 0.00 O ATOM 0 H SER A 683 4.215 -5.757 2.225 1.00 0.00 H new ATOM 0 HA SER A 683 3.573 -3.726 4.262 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.328 -4.327 3.534 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.313 -4.453 2.090 1.00 0.00 H new ATOM 0 HG SER A 683 0.832 -6.360 3.068 1.00 0.00 H new ATOM 447 N LEU A 684 2.960 -5.039 6.298 1.00 0.00 N ATOM 448 CA LEU A 684 2.843 -5.845 7.548 1.00 0.00 C ATOM 449 C LEU A 684 1.655 -5.368 8.389 1.00 0.00 C ATOM 450 O LEU A 684 0.940 -4.459 8.014 1.00 0.00 O ATOM 451 CB LEU A 684 4.174 -5.629 8.287 1.00 0.00 C ATOM 452 CG LEU A 684 4.110 -4.356 9.138 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.485 -4.079 9.749 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.696 -3.174 8.262 1.00 0.00 C ATOM 0 H LEU A 684 2.756 -4.045 6.400 1.00 0.00 H new ATOM 0 HA LEU A 684 2.664 -6.901 7.344 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.389 -6.489 8.922 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.989 -5.553 7.567 1.00 0.00 H new ATOM 0 HG LEU A 684 3.378 -4.491 9.935 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.439 -3.174 10.354 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.780 -4.920 10.376 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.217 -3.946 8.952 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.651 -2.270 8.869 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.426 -3.039 7.464 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.715 -3.369 7.828 1.00 0.00 H new ATOM 466 N ALA A 685 1.442 -5.976 9.523 1.00 0.00 N ATOM 467 CA ALA A 685 0.303 -5.560 10.389 1.00 0.00 C ATOM 468 C ALA A 685 0.573 -4.170 10.970 1.00 0.00 C ATOM 469 O ALA A 685 0.921 -4.026 12.126 1.00 0.00 O ATOM 470 CB ALA A 685 0.249 -6.605 11.503 1.00 0.00 C ATOM 0 H ALA A 685 2.007 -6.743 9.888 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.638 -5.503 9.841 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.567 -6.368 12.185 1.00 0.00 H new ATOM 0 HB2 ALA A 685 0.084 -7.591 11.069 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.192 -6.602 12.050 1.00 0.00 H new ATOM 476 N GLY A 686 0.418 -3.145 10.177 1.00 0.00 N ATOM 477 CA GLY A 686 0.670 -1.766 10.688 1.00 0.00 C ATOM 478 C GLY A 686 0.659 -0.771 9.525 1.00 0.00 C ATOM 479 O GLY A 686 0.394 0.401 9.704 1.00 0.00 O ATOM 0 H GLY A 686 0.129 -3.201 9.200 1.00 0.00 H new ATOM 0 HA2 GLY A 686 -0.092 -1.494 11.418 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.631 -1.729 11.201 1.00 0.00 H new ATOM 483 N TRP A 687 0.946 -1.222 8.332 1.00 0.00 N ATOM 484 CA TRP A 687 0.949 -0.290 7.166 1.00 0.00 C ATOM 485 C TRP A 687 -0.459 -0.182 6.571 1.00 0.00 C ATOM 486 O TRP A 687 -0.629 -0.079 5.372 1.00 0.00 O ATOM 487 CB TRP A 687 1.908 -0.923 6.157 1.00 0.00 C ATOM 488 CG TRP A 687 3.319 -0.632 6.556 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.697 -0.063 7.724 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.545 -0.886 5.810 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.076 0.048 7.742 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.644 -0.446 6.584 1.00 0.00 C ATOM 493 CE3 TRP A 687 4.805 -1.450 4.548 1.00 0.00 C ATOM 494 CZ2 TRP A 687 6.956 -0.563 6.123 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.124 -1.568 4.081 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.197 -1.126 4.867 1.00 0.00 C ATOM 0 H TRP A 687 1.178 -2.191 8.115 1.00 0.00 H new ATOM 0 HA TRP A 687 1.255 0.718 7.444 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.747 -2.000 6.113 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.713 -0.530 5.159 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.031 0.253 8.513 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.608 0.446 8.516 1.00 0.00 H new ATOM 0 HE3 TRP A 687 3.985 -1.794 3.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.779 -0.221 6.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.313 -2.002 3.110 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.209 -1.220 4.502 1.00 0.00 H new ATOM 507 N GLU A 688 -1.468 -0.208 7.398 1.00 0.00 N ATOM 508 CA GLU A 688 -2.866 -0.110 6.874 1.00 0.00 C ATOM 509 C GLU A 688 -3.312 1.358 6.788 1.00 0.00 C ATOM 510 O GLU A 688 -3.831 1.777 5.773 1.00 0.00 O ATOM 511 CB GLU A 688 -3.766 -0.896 7.849 1.00 0.00 C ATOM 512 CG GLU A 688 -2.949 -1.942 8.618 1.00 0.00 C ATOM 513 CD GLU A 688 -3.897 -2.939 9.288 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.806 -2.495 9.971 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.699 -4.129 9.107 1.00 0.00 O ATOM 0 H GLU A 688 -1.389 -0.293 8.411 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.932 -0.523 5.867 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.238 -0.208 8.551 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.567 -1.387 7.297 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -2.276 -2.465 7.938 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.328 -1.454 9.369 1.00 0.00 H new ATOM 522 N PRO A 689 -3.099 2.104 7.850 1.00 0.00 N ATOM 523 CA PRO A 689 -3.492 3.532 7.861 1.00 0.00 C ATOM 524 C PRO A 689 -2.582 4.336 6.930 1.00 0.00 C ATOM 525 O PRO A 689 -2.764 5.522 6.741 1.00 0.00 O ATOM 526 CB PRO A 689 -3.258 3.933 9.321 1.00 0.00 C ATOM 527 CG PRO A 689 -2.726 2.707 10.087 1.00 0.00 C ATOM 528 CD PRO A 689 -2.467 1.579 9.082 1.00 0.00 C ATOM 0 HA PRO A 689 -4.512 3.710 7.521 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.544 4.754 9.378 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.186 4.286 9.770 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.808 2.961 10.616 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.449 2.387 10.838 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.402 1.393 8.945 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.917 0.639 9.401 1.00 0.00 H new ATOM 536 N SER A 690 -1.593 3.701 6.359 1.00 0.00 N ATOM 537 CA SER A 690 -0.661 4.430 5.454 1.00 0.00 C ATOM 538 C SER A 690 0.009 5.575 6.214 1.00 0.00 C ATOM 539 O SER A 690 -0.007 6.712 5.787 1.00 0.00 O ATOM 540 CB SER A 690 -1.532 4.972 4.325 1.00 0.00 C ATOM 541 OG SER A 690 -2.005 6.267 4.672 1.00 0.00 O ATOM 0 H SER A 690 -1.391 2.709 6.481 1.00 0.00 H new ATOM 0 HA SER A 690 0.132 3.787 5.073 1.00 0.00 H new ATOM 0 HB2 SER A 690 -0.959 5.018 3.399 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.373 4.302 4.146 1.00 0.00 H new ATOM 0 HG SER A 690 -2.608 6.200 5.441 1.00 0.00 H new ATOM 547 N ASN A 691 0.594 5.284 7.343 1.00 0.00 N ATOM 548 CA ASN A 691 1.260 6.360 8.134 1.00 0.00 C ATOM 549 C ASN A 691 2.642 6.678 7.552 1.00 0.00 C ATOM 550 O ASN A 691 3.417 7.409 8.137 1.00 0.00 O ATOM 551 CB ASN A 691 1.389 5.792 9.548 1.00 0.00 C ATOM 552 CG ASN A 691 2.077 4.427 9.491 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.274 4.345 9.297 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.366 3.345 9.651 1.00 0.00 N ATOM 0 H ASN A 691 0.640 4.351 7.752 1.00 0.00 H new ATOM 0 HA ASN A 691 0.693 7.291 8.118 1.00 0.00 H new ATOM 0 HB2 ASN A 691 1.964 6.475 10.174 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.403 5.695 10.003 1.00 0.00 H new ATOM 0 HD21 ASN A 691 1.815 2.430 9.613 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.361 3.414 9.814 1.00 0.00 H new ATOM 561 N VAL A 692 2.953 6.141 6.403 1.00 0.00 N ATOM 562 CA VAL A 692 4.281 6.420 5.783 1.00 0.00 C ATOM 563 C VAL A 692 4.098 6.808 4.309 1.00 0.00 C ATOM 564 O VAL A 692 4.305 5.997 3.428 1.00 0.00 O ATOM 565 CB VAL A 692 5.066 5.113 5.908 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.476 4.902 7.366 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.192 3.941 5.453 1.00 0.00 C ATOM 0 H VAL A 692 2.345 5.521 5.867 1.00 0.00 H new ATOM 0 HA VAL A 692 4.801 7.246 6.268 1.00 0.00 H new ATOM 0 HB VAL A 692 5.956 5.166 5.281 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.035 3.971 7.456 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.101 5.733 7.692 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.584 4.851 7.991 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.754 3.011 5.543 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.300 3.888 6.078 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.898 4.088 4.414 1.00 0.00 H new ATOM 577 N PRO A 693 3.709 8.042 4.088 1.00 0.00 N ATOM 578 CA PRO A 693 3.490 8.543 2.708 1.00 0.00 C ATOM 579 C PRO A 693 4.785 8.477 1.891 1.00 0.00 C ATOM 580 O PRO A 693 4.765 8.524 0.677 1.00 0.00 O ATOM 581 CB PRO A 693 3.064 9.996 2.941 1.00 0.00 C ATOM 582 CG PRO A 693 3.053 10.273 4.457 1.00 0.00 C ATOM 583 CD PRO A 693 3.469 8.995 5.196 1.00 0.00 C ATOM 0 HA PRO A 693 2.759 7.962 2.146 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.751 10.676 2.438 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.075 10.172 2.518 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.737 11.087 4.697 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.059 10.587 4.776 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.364 9.149 5.799 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.687 8.644 5.870 1.00 0.00 H new ATOM 591 N ALA A 694 5.908 8.367 2.544 1.00 0.00 N ATOM 592 CA ALA A 694 7.196 8.298 1.798 1.00 0.00 C ATOM 593 C ALA A 694 7.180 7.115 0.825 1.00 0.00 C ATOM 594 O ALA A 694 7.759 7.168 -0.243 1.00 0.00 O ATOM 595 CB ALA A 694 8.266 8.095 2.871 1.00 0.00 C ATOM 0 H ALA A 694 5.990 8.322 3.560 1.00 0.00 H new ATOM 0 HA ALA A 694 7.379 9.195 1.206 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.247 8.034 2.400 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.249 8.935 3.566 1.00 0.00 H new ATOM 0 HB3 ALA A 694 8.066 7.171 3.414 1.00 0.00 H new ATOM 601 N LEU A 695 6.526 6.044 1.189 1.00 0.00 N ATOM 602 CA LEU A 695 6.481 4.856 0.287 1.00 0.00 C ATOM 603 C LEU A 695 5.035 4.371 0.097 1.00 0.00 C ATOM 604 O LEU A 695 4.754 3.541 -0.746 1.00 0.00 O ATOM 605 CB LEU A 695 7.374 3.807 0.989 1.00 0.00 C ATOM 606 CG LEU A 695 6.561 2.721 1.724 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.488 3.344 2.624 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.898 1.791 0.705 1.00 0.00 C ATOM 0 H LEU A 695 6.022 5.940 2.070 1.00 0.00 H new ATOM 0 HA LEU A 695 6.840 5.069 -0.720 1.00 0.00 H new ATOM 0 HB2 LEU A 695 8.019 3.333 0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 695 8.025 4.311 1.703 1.00 0.00 H new ATOM 0 HG LEU A 695 7.247 2.152 2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.932 2.553 3.128 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.963 3.984 3.367 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.804 3.938 2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 695 5.325 1.026 1.229 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.231 2.369 0.065 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.665 1.315 0.094 1.00 0.00 H new ATOM 620 N TRP A 696 4.121 4.883 0.873 1.00 0.00 N ATOM 621 CA TRP A 696 2.700 4.448 0.740 1.00 0.00 C ATOM 622 C TRP A 696 1.822 5.616 0.284 1.00 0.00 C ATOM 623 O TRP A 696 1.379 6.417 1.081 1.00 0.00 O ATOM 624 CB TRP A 696 2.291 3.999 2.143 1.00 0.00 C ATOM 625 CG TRP A 696 2.290 2.507 2.221 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.825 1.783 3.232 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.738 1.544 1.275 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.636 0.439 2.967 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.973 0.241 1.772 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.065 1.673 0.046 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.554 -0.894 1.077 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.643 0.532 -0.656 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.888 -0.748 -0.142 1.00 0.00 C ATOM 0 H TRP A 696 4.295 5.584 1.594 1.00 0.00 H new ATOM 0 HA TRP A 696 2.584 3.655 0.001 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.980 4.410 2.881 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.300 4.385 2.383 1.00 0.00 H new ATOM 0 HD1 TRP A 696 3.319 2.189 4.103 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.948 -0.314 3.580 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.872 2.655 -0.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.743 -1.878 1.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.126 0.642 -1.598 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.562 -1.621 -0.688 1.00 0.00 H new ATOM 644 N GLN A 697 1.559 5.709 -0.988 1.00 0.00 N ATOM 645 CA GLN A 697 0.698 6.817 -1.489 1.00 0.00 C ATOM 646 C GLN A 697 -0.713 6.289 -1.751 1.00 0.00 C ATOM 647 O GLN A 697 -0.932 5.097 -1.828 1.00 0.00 O ATOM 648 CB GLN A 697 1.357 7.271 -2.791 1.00 0.00 C ATOM 649 CG GLN A 697 0.466 8.306 -3.478 1.00 0.00 C ATOM 650 CD GLN A 697 1.257 9.010 -4.580 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.470 8.942 -4.611 1.00 0.00 O ATOM 652 NE2 GLN A 697 0.616 9.687 -5.493 1.00 0.00 N ATOM 0 H GLN A 697 1.902 5.067 -1.703 1.00 0.00 H new ATOM 0 HA GLN A 697 0.609 7.638 -0.777 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.338 7.699 -2.585 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.514 6.416 -3.449 1.00 0.00 H new ATOM 0 HG2 GLN A 697 -0.414 7.821 -3.901 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.109 9.035 -2.750 1.00 0.00 H new ATOM 0 HE21 GLN A 697 -0.402 9.743 -5.466 1.00 0.00 H new ATOM 0 HE22 GLN A 697 1.133 10.160 -6.234 1.00 0.00 H new ATOM 661 N LEU A 698 -1.677 7.158 -1.886 1.00 0.00 N ATOM 662 CA LEU A 698 -3.066 6.681 -2.141 1.00 0.00 C ATOM 663 C LEU A 698 -3.881 7.758 -2.865 1.00 0.00 C ATOM 664 O LEU A 698 -3.373 8.803 -3.219 1.00 0.00 O ATOM 665 CB LEU A 698 -3.645 6.386 -0.750 1.00 0.00 C ATOM 666 CG LEU A 698 -4.201 7.667 -0.121 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.723 7.691 -0.274 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.838 7.700 1.366 1.00 0.00 C ATOM 0 H LEU A 698 -1.565 8.170 -1.831 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.090 5.800 -2.782 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.435 5.639 -0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.871 5.965 -0.109 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.772 8.535 -0.621 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.119 8.602 0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.983 7.664 -1.332 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.153 6.824 0.228 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.232 8.611 1.817 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.269 6.832 1.865 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.754 7.681 1.476 1.00 0.00 H new ATOM 680 N GLN A 699 -5.143 7.509 -3.085 1.00 0.00 N ATOM 681 CA GLN A 699 -5.991 8.517 -3.784 1.00 0.00 C ATOM 682 C GLN A 699 -7.451 8.378 -3.342 1.00 0.00 C ATOM 683 CB GLN A 699 -5.849 8.195 -5.272 1.00 0.00 C ATOM 684 CG GLN A 699 -6.325 6.763 -5.534 1.00 0.00 C ATOM 685 CD GLN A 699 -7.393 6.770 -6.629 1.00 0.00 C ATOM 686 OE1 GLN A 699 -8.453 6.199 -6.465 1.00 0.00 O ATOM 687 NE2 GLN A 699 -7.157 7.396 -7.750 1.00 0.00 N ATOM 0 H GLN A 699 -5.624 6.652 -2.811 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.686 9.539 -3.558 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -6.435 8.898 -5.864 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.810 8.306 -5.581 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.484 6.139 -5.836 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.730 6.331 -4.619 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -6.268 7.876 -7.889 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -7.862 7.405 -8.487 1.00 0.00 H new