USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=12 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 Single : A 657 GLN : amide:sc= -0.536 K(o=-0.54,f=-4.1!) USER MOD Single : A 659 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 660 THR OG1 : rot 68:sc= 0.393 USER MOD Single : A 662 TYR OH : rot 30:sc= 0.662 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.00967 USER MOD Single : A 666 GLN : amide:sc= -0.207 K(o=-0.21,f=-4!) USER MOD Single : A 669 THR OG1 : rot 39:sc= 0.294 USER MOD Single : A 674 THR OG1 : rot 34:sc= 0.841 USER MOD Single : A 675 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 LYS NZ :NH3+ -150:sc= -0.734 (180deg=-2.72!) USER MOD Single : A 677 CYS SG : rot 80:sc= -0.86 USER MOD Single : A 679 GLN : amide:sc= -0.0161 X(o=-0.016,f=-0.43) USER MOD Single : A 681 HIS : no HE2:sc= -2.56! C(o=-2.6!,f=-5.5!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 117:sc= 0.735 USER MOD Single : A 690 SER OG : rot -66:sc= -0.202! USER MOD Single : A 691 ASN : amide:sc= -1.12 K(o=-1.1,f=-2.1!) USER MOD Single : A 697 GLN : amide:sc= -0.281 K(o=-0.28,f=-2.2!) USER MOD Single : A 699 GLN : amide:sc= -0.273 X(o=-0.27,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -5.116 -5.025 -1.079 1.00 0.00 N ATOM 11 CA TRP A 656 -3.883 -4.983 -0.241 1.00 0.00 C ATOM 12 C TRP A 656 -3.830 -6.205 0.681 1.00 0.00 C ATOM 13 O TRP A 656 -4.823 -6.604 1.256 1.00 0.00 O ATOM 14 CB TRP A 656 -4.002 -3.700 0.580 1.00 0.00 C ATOM 15 CG TRP A 656 -2.883 -3.636 1.569 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.588 -3.398 1.261 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.934 -3.813 3.015 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.841 -3.416 2.425 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.625 -3.667 3.533 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.979 -4.082 3.917 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.363 -3.785 4.898 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.717 -4.199 5.292 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.412 -4.052 5.781 1.00 0.00 C ATOM 0 HA TRP A 656 -2.975 -4.997 -0.844 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.971 -2.831 -0.077 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.961 -3.674 1.098 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.200 -3.223 0.268 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.167 -3.262 2.460 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.988 -4.199 3.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.355 -3.671 5.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.527 -4.404 5.977 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.217 -4.145 6.839 1.00 0.00 H new ATOM 34 N GLN A 657 -2.678 -6.801 0.829 1.00 0.00 N ATOM 35 CA GLN A 657 -2.564 -7.996 1.715 1.00 0.00 C ATOM 36 C GLN A 657 -1.441 -7.795 2.736 1.00 0.00 C ATOM 37 O GLN A 657 -0.339 -7.416 2.394 1.00 0.00 O ATOM 38 CB GLN A 657 -2.228 -9.156 0.777 1.00 0.00 C ATOM 39 CG GLN A 657 -3.127 -9.097 -0.459 1.00 0.00 C ATOM 40 CD GLN A 657 -3.855 -10.432 -0.626 1.00 0.00 C ATOM 41 OE1 GLN A 657 -3.681 -11.335 0.169 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.670 -10.595 -1.631 1.00 0.00 N ATOM 0 H GLN A 657 -1.811 -6.513 0.375 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.479 -8.177 2.279 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.181 -9.104 0.480 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.366 -10.106 1.294 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -3.849 -8.287 -0.358 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -2.530 -8.883 -1.346 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -4.816 -9.837 -2.298 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -5.162 -11.481 -1.750 1.00 0.00 H new ATOM 51 N VAL A 658 -1.711 -8.049 3.987 1.00 0.00 N ATOM 52 CA VAL A 658 -0.655 -7.877 5.027 1.00 0.00 C ATOM 53 C VAL A 658 0.423 -8.952 4.860 1.00 0.00 C ATOM 54 O VAL A 658 0.243 -9.915 4.141 1.00 0.00 O ATOM 55 CB VAL A 658 -1.380 -8.046 6.362 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.626 -7.159 6.379 1.00 0.00 C ATOM 57 CG2 VAL A 658 -1.793 -9.509 6.534 1.00 0.00 C ATOM 0 H VAL A 658 -2.615 -8.368 4.335 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.157 -6.910 4.957 1.00 0.00 H new ATOM 0 HB VAL A 658 -0.717 -7.757 7.177 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -3.144 -7.278 7.330 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.332 -6.117 6.254 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.290 -7.449 5.565 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -2.310 -9.632 7.486 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -2.458 -9.798 5.720 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.906 -10.142 6.519 1.00 0.00 H new ATOM 67 N ASN A 659 1.542 -8.797 5.512 1.00 0.00 N ATOM 68 CA ASN A 659 2.626 -9.811 5.379 1.00 0.00 C ATOM 69 C ASN A 659 2.879 -10.106 3.900 1.00 0.00 C ATOM 70 O ASN A 659 2.904 -11.246 3.477 1.00 0.00 O ATOM 71 CB ASN A 659 2.093 -11.056 6.088 1.00 0.00 C ATOM 72 CG ASN A 659 3.117 -11.533 7.120 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.328 -10.886 8.125 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.764 -12.646 6.911 1.00 0.00 N ATOM 0 H ASN A 659 1.753 -8.014 6.130 1.00 0.00 H new ATOM 0 HA ASN A 659 3.569 -9.472 5.808 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.145 -10.831 6.577 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.898 -11.845 5.362 1.00 0.00 H new ATOM 0 HD21 ASN A 659 4.448 -12.974 7.593 1.00 0.00 H new ATOM 0 HD22 ASN A 659 3.586 -13.189 6.066 1.00 0.00 H new ATOM 81 N THR A 660 3.063 -9.086 3.106 1.00 0.00 N ATOM 82 CA THR A 660 3.307 -9.310 1.652 1.00 0.00 C ATOM 83 C THR A 660 4.485 -8.459 1.171 1.00 0.00 C ATOM 84 O THR A 660 4.953 -7.578 1.864 1.00 0.00 O ATOM 85 CB THR A 660 2.013 -8.871 0.964 1.00 0.00 C ATOM 86 OG1 THR A 660 0.956 -9.740 1.349 1.00 0.00 O ATOM 87 CG2 THR A 660 2.193 -8.926 -0.554 1.00 0.00 C ATOM 0 H THR A 660 3.055 -8.109 3.400 1.00 0.00 H new ATOM 0 HA THR A 660 3.558 -10.348 1.431 1.00 0.00 H new ATOM 0 HB THR A 660 1.773 -7.850 1.261 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.757 -9.612 2.300 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.270 -8.613 -1.041 1.00 0.00 H new ATOM 0 HG22 THR A 660 3.003 -8.259 -0.849 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.434 -9.945 -0.855 1.00 0.00 H new ATOM 95 N ALA A 661 4.966 -8.716 -0.016 1.00 0.00 N ATOM 96 CA ALA A 661 6.112 -7.923 -0.546 1.00 0.00 C ATOM 97 C ALA A 661 5.684 -7.158 -1.801 1.00 0.00 C ATOM 98 O ALA A 661 5.511 -7.730 -2.859 1.00 0.00 O ATOM 99 CB ALA A 661 7.184 -8.958 -0.890 1.00 0.00 C ATOM 0 H ALA A 661 4.614 -9.441 -0.641 1.00 0.00 H new ATOM 0 HA ALA A 661 6.473 -7.186 0.171 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.064 -8.452 -1.288 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.459 -9.510 0.009 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.795 -9.651 -1.636 1.00 0.00 H new ATOM 105 N TYR A 662 5.509 -5.869 -1.692 1.00 0.00 N ATOM 106 CA TYR A 662 5.088 -5.074 -2.881 1.00 0.00 C ATOM 107 C TYR A 662 6.291 -4.348 -3.488 1.00 0.00 C ATOM 108 O TYR A 662 7.273 -4.086 -2.822 1.00 0.00 O ATOM 109 CB TYR A 662 4.067 -4.071 -2.341 1.00 0.00 C ATOM 110 CG TYR A 662 2.772 -4.790 -2.048 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.065 -5.408 -3.087 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.279 -4.842 -0.739 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.865 -6.076 -2.817 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.080 -5.512 -0.468 1.00 0.00 C ATOM 115 CZ TYR A 662 0.373 -6.128 -1.507 1.00 0.00 C ATOM 116 OH TYR A 662 -0.808 -6.789 -1.240 1.00 0.00 O ATOM 0 H TYR A 662 5.639 -5.333 -0.834 1.00 0.00 H new ATOM 0 HA TYR A 662 4.669 -5.698 -3.670 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.447 -3.598 -1.435 1.00 0.00 H new ATOM 0 HB3 TYR A 662 3.899 -3.277 -3.069 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.446 -5.369 -4.097 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.824 -4.365 0.062 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.319 -6.551 -3.619 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.701 -5.554 0.542 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.924 -7.523 -1.879 1.00 0.00 H new ATOM 126 N THR A 663 6.223 -4.023 -4.751 1.00 0.00 N ATOM 127 CA THR A 663 7.362 -3.317 -5.404 1.00 0.00 C ATOM 128 C THR A 663 7.063 -1.819 -5.519 1.00 0.00 C ATOM 129 O THR A 663 6.076 -1.332 -5.003 1.00 0.00 O ATOM 130 CB THR A 663 7.477 -3.950 -6.792 1.00 0.00 C ATOM 131 OG1 THR A 663 6.236 -3.819 -7.473 1.00 0.00 O ATOM 132 CG2 THR A 663 7.831 -5.431 -6.652 1.00 0.00 C ATOM 0 H THR A 663 5.427 -4.216 -5.359 1.00 0.00 H new ATOM 0 HA THR A 663 8.287 -3.412 -4.835 1.00 0.00 H new ATOM 0 HB THR A 663 8.259 -3.445 -7.359 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.307 -4.222 -8.363 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.913 -5.881 -7.642 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.782 -5.530 -6.129 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.051 -5.940 -6.086 1.00 0.00 H new ATOM 140 N ALA A 664 7.908 -1.086 -6.192 1.00 0.00 N ATOM 141 CA ALA A 664 7.672 0.380 -6.340 1.00 0.00 C ATOM 142 C ALA A 664 6.668 0.642 -7.465 1.00 0.00 C ATOM 143 O ALA A 664 6.853 0.211 -8.586 1.00 0.00 O ATOM 144 CB ALA A 664 9.039 0.966 -6.696 1.00 0.00 C ATOM 0 H ALA A 664 8.751 -1.438 -6.646 1.00 0.00 H new ATOM 0 HA ALA A 664 7.259 0.826 -5.435 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.951 2.045 -6.822 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.747 0.751 -5.895 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.395 0.520 -7.625 1.00 0.00 H new ATOM 150 N GLY A 665 5.606 1.346 -7.178 1.00 0.00 N ATOM 151 CA GLY A 665 4.595 1.632 -8.234 1.00 0.00 C ATOM 152 C GLY A 665 3.543 0.522 -8.249 1.00 0.00 C ATOM 153 O GLY A 665 2.935 0.244 -9.265 1.00 0.00 O ATOM 0 H GLY A 665 5.396 1.735 -6.259 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.120 2.595 -8.046 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.080 1.701 -9.208 1.00 0.00 H new ATOM 157 N GLN A 666 3.318 -0.114 -7.132 1.00 0.00 N ATOM 158 CA GLN A 666 2.302 -1.202 -7.087 1.00 0.00 C ATOM 159 C GLN A 666 0.921 -0.618 -6.779 1.00 0.00 C ATOM 160 O GLN A 666 0.787 0.551 -6.476 1.00 0.00 O ATOM 161 CB GLN A 666 2.760 -2.130 -5.959 1.00 0.00 C ATOM 162 CG GLN A 666 2.946 -3.547 -6.506 1.00 0.00 C ATOM 163 CD GLN A 666 1.603 -4.279 -6.502 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.707 -3.926 -5.762 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.425 -5.294 -7.303 1.00 0.00 N ATOM 0 H GLN A 666 3.794 0.073 -6.249 1.00 0.00 H new ATOM 0 HA GLN A 666 2.219 -1.731 -8.036 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.696 -1.768 -5.533 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.024 -2.133 -5.155 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.347 -3.507 -7.519 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.670 -4.090 -5.898 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.177 -5.591 -7.925 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.534 -5.790 -7.307 1.00 0.00 H new ATOM 174 N LEU A 667 -0.108 -1.416 -6.857 1.00 0.00 N ATOM 175 CA LEU A 667 -1.474 -0.893 -6.570 1.00 0.00 C ATOM 176 C LEU A 667 -2.202 -1.811 -5.584 1.00 0.00 C ATOM 177 O LEU A 667 -2.294 -3.006 -5.785 1.00 0.00 O ATOM 178 CB LEU A 667 -2.187 -0.882 -7.923 1.00 0.00 C ATOM 179 CG LEU A 667 -2.873 0.470 -8.126 1.00 0.00 C ATOM 180 CD1 LEU A 667 -3.017 0.754 -9.622 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.260 0.439 -7.479 1.00 0.00 C ATOM 0 H LEU A 667 -0.063 -2.404 -7.106 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.448 0.097 -6.115 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.471 -1.063 -8.725 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.923 -1.685 -7.965 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.271 1.253 -7.665 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -3.506 1.718 -9.764 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -2.030 0.776 -10.085 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -3.617 -0.029 -10.085 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.750 1.402 -7.623 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.859 -0.346 -7.941 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -4.159 0.239 -6.412 1.00 0.00 H new ATOM 193 N VAL A 668 -2.723 -1.257 -4.523 1.00 0.00 N ATOM 194 CA VAL A 668 -3.450 -2.091 -3.522 1.00 0.00 C ATOM 195 C VAL A 668 -4.753 -1.399 -3.113 1.00 0.00 C ATOM 196 O VAL A 668 -4.993 -0.260 -3.457 1.00 0.00 O ATOM 197 CB VAL A 668 -2.500 -2.198 -2.326 1.00 0.00 C ATOM 198 CG1 VAL A 668 -1.083 -2.495 -2.818 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.500 -0.879 -1.547 1.00 0.00 C ATOM 0 H VAL A 668 -2.677 -0.262 -4.305 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.717 -3.072 -3.915 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.836 -3.005 -1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.410 -2.570 -1.964 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -1.079 -3.436 -3.368 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.749 -1.690 -3.473 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.823 -0.959 -0.697 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -2.169 -0.071 -2.200 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.508 -0.667 -1.190 1.00 0.00 H new ATOM 209 N THR A 669 -5.593 -2.074 -2.380 1.00 0.00 N ATOM 210 CA THR A 669 -6.873 -1.445 -1.949 1.00 0.00 C ATOM 211 C THR A 669 -7.197 -1.843 -0.506 1.00 0.00 C ATOM 212 O THR A 669 -7.363 -3.006 -0.199 1.00 0.00 O ATOM 213 CB THR A 669 -7.930 -1.994 -2.908 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.778 -3.401 -3.021 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.760 -1.347 -4.283 1.00 0.00 C ATOM 0 H THR A 669 -5.450 -3.032 -2.061 1.00 0.00 H new ATOM 0 HA THR A 669 -6.827 -0.356 -1.976 1.00 0.00 H new ATOM 0 HB THR A 669 -8.924 -1.766 -2.524 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.554 -3.777 -2.144 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.514 -1.739 -4.965 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.878 -0.267 -4.194 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.767 -1.573 -4.671 1.00 0.00 H new ATOM 287 N THR A 674 -8.097 2.872 -1.929 1.00 0.00 N ATOM 288 CA THR A 674 -7.127 2.567 -3.020 1.00 0.00 C ATOM 289 C THR A 674 -5.766 3.192 -2.710 1.00 0.00 C ATOM 290 O THR A 674 -5.666 4.357 -2.378 1.00 0.00 O ATOM 291 CB THR A 674 -7.733 3.198 -4.276 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.147 3.078 -4.227 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.199 2.482 -5.518 1.00 0.00 C ATOM 0 HA THR A 674 -6.964 1.496 -3.139 1.00 0.00 H new ATOM 0 HB THR A 674 -7.459 4.252 -4.323 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.449 3.145 -3.297 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.631 2.932 -6.412 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.114 2.575 -5.553 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.471 1.427 -5.475 1.00 0.00 H new ATOM 301 N TYR A 675 -4.715 2.427 -2.818 1.00 0.00 N ATOM 302 CA TYR A 675 -3.358 2.973 -2.534 1.00 0.00 C ATOM 303 C TYR A 675 -2.400 2.611 -3.670 1.00 0.00 C ATOM 304 O TYR A 675 -2.707 1.793 -4.514 1.00 0.00 O ATOM 305 CB TYR A 675 -2.926 2.301 -1.233 1.00 0.00 C ATOM 306 CG TYR A 675 -3.483 3.071 -0.060 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.846 2.988 0.247 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.636 3.863 0.721 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.362 3.698 1.338 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.151 4.574 1.810 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.515 4.491 2.119 1.00 0.00 C ATOM 312 OH TYR A 675 -5.022 5.193 3.195 1.00 0.00 O ATOM 0 H TYR A 675 -4.738 1.445 -3.091 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.357 4.060 -2.449 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.282 1.271 -1.208 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.838 2.264 -1.174 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.500 2.377 -0.357 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.584 3.926 0.484 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.413 3.633 1.576 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.497 5.187 2.413 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.299 5.692 3.630 1.00 0.00 H new ATOM 322 N LYS A 676 -1.245 3.215 -3.704 1.00 0.00 N ATOM 323 CA LYS A 676 -0.278 2.903 -4.793 1.00 0.00 C ATOM 324 C LYS A 676 1.145 2.805 -4.238 1.00 0.00 C ATOM 325 O LYS A 676 1.797 3.802 -3.998 1.00 0.00 O ATOM 326 CB LYS A 676 -0.398 4.080 -5.762 1.00 0.00 C ATOM 327 CG LYS A 676 -1.150 3.635 -7.016 1.00 0.00 C ATOM 328 CD LYS A 676 -2.654 3.797 -6.789 1.00 0.00 C ATOM 329 CE LYS A 676 -3.372 3.866 -8.138 1.00 0.00 C ATOM 330 NZ LYS A 676 -4.641 4.593 -7.858 1.00 0.00 N ATOM 0 H LYS A 676 -0.929 3.909 -3.027 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.489 1.948 -5.273 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.924 4.906 -5.284 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.593 4.446 -6.030 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.834 4.229 -7.873 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.915 2.595 -7.245 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.036 2.960 -6.205 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.850 4.702 -6.215 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -2.771 4.392 -8.880 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -3.566 2.869 -8.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -5.380 4.266 -8.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -4.939 4.407 -6.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -4.492 5.614 -7.986 1.00 0.00 H new ATOM 344 N CYS A 677 1.635 1.612 -4.036 1.00 0.00 N ATOM 345 CA CYS A 677 3.018 1.455 -3.503 1.00 0.00 C ATOM 346 C CYS A 677 4.007 2.210 -4.392 1.00 0.00 C ATOM 347 O CYS A 677 3.825 2.316 -5.588 1.00 0.00 O ATOM 348 CB CYS A 677 3.295 -0.047 -3.548 1.00 0.00 C ATOM 349 SG CYS A 677 4.060 -0.567 -1.992 1.00 0.00 S ATOM 0 H CYS A 677 1.138 0.740 -4.217 1.00 0.00 H new ATOM 0 HA CYS A 677 3.122 1.855 -2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.366 -0.594 -3.710 1.00 0.00 H new ATOM 0 HB3 CYS A 677 3.953 -0.281 -4.385 1.00 0.00 H new ATOM 0 HG CYS A 677 3.142 -0.702 -1.081 1.00 0.00 H new ATOM 355 N LEU A 678 5.048 2.743 -3.817 1.00 0.00 N ATOM 356 CA LEU A 678 6.042 3.498 -4.630 1.00 0.00 C ATOM 357 C LEU A 678 7.457 2.976 -4.368 1.00 0.00 C ATOM 358 O LEU A 678 8.408 3.392 -5.000 1.00 0.00 O ATOM 359 CB LEU A 678 5.910 4.947 -4.160 1.00 0.00 C ATOM 360 CG LEU A 678 6.751 5.856 -5.057 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.846 6.892 -5.723 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.806 6.570 -4.210 1.00 0.00 C ATOM 0 H LEU A 678 5.254 2.689 -2.819 1.00 0.00 H new ATOM 0 HA LEU A 678 5.864 3.394 -5.700 1.00 0.00 H new ATOM 0 HB2 LEU A 678 4.865 5.256 -4.190 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.239 5.036 -3.125 1.00 0.00 H new ATOM 0 HG LEU A 678 7.243 5.257 -5.824 1.00 0.00 H new ATOM 0 HD11 LEU A 678 6.445 7.541 -6.363 1.00 0.00 H new ATOM 0 HD12 LEU A 678 5.093 6.384 -6.325 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.354 7.492 -4.957 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.407 7.219 -4.848 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.313 7.169 -3.444 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.451 5.832 -3.734 1.00 0.00 H new ATOM 374 N GLN A 679 7.608 2.071 -3.440 1.00 0.00 N ATOM 375 CA GLN A 679 8.967 1.532 -3.144 1.00 0.00 C ATOM 376 C GLN A 679 8.885 0.040 -2.791 1.00 0.00 C ATOM 377 O GLN A 679 7.942 -0.391 -2.158 1.00 0.00 O ATOM 378 CB GLN A 679 9.458 2.341 -1.945 1.00 0.00 C ATOM 379 CG GLN A 679 10.840 2.920 -2.251 1.00 0.00 C ATOM 380 CD GLN A 679 11.225 3.924 -1.163 1.00 0.00 C ATOM 381 OE1 GLN A 679 10.439 4.776 -0.802 1.00 0.00 O ATOM 382 NE2 GLN A 679 12.410 3.858 -0.621 1.00 0.00 N ATOM 0 H GLN A 679 6.853 1.682 -2.875 1.00 0.00 H new ATOM 0 HA GLN A 679 9.639 1.616 -3.998 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.756 3.145 -1.723 1.00 0.00 H new ATOM 0 HB3 GLN A 679 9.506 1.707 -1.060 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.578 2.120 -2.300 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.834 3.408 -3.226 1.00 0.00 H new ATOM 0 HE21 GLN A 679 13.070 3.142 -0.924 1.00 0.00 H new ATOM 0 HE22 GLN A 679 12.676 4.522 0.106 1.00 0.00 H new ATOM 391 N PRO A 680 9.881 -0.708 -3.211 1.00 0.00 N ATOM 392 CA PRO A 680 9.914 -2.164 -2.933 1.00 0.00 C ATOM 393 C PRO A 680 10.003 -2.429 -1.426 1.00 0.00 C ATOM 394 O PRO A 680 11.074 -2.461 -0.853 1.00 0.00 O ATOM 395 CB PRO A 680 11.194 -2.614 -3.643 1.00 0.00 C ATOM 396 CG PRO A 680 11.852 -1.389 -4.304 1.00 0.00 C ATOM 397 CD PRO A 680 11.013 -0.145 -3.984 1.00 0.00 C ATOM 0 HA PRO A 680 9.022 -2.691 -3.273 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.880 -3.072 -2.930 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.963 -3.370 -4.394 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.870 -1.263 -3.936 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.919 -1.532 -5.382 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.577 0.586 -3.404 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.675 0.359 -4.889 1.00 0.00 H new ATOM 405 N HIS A 681 8.886 -2.628 -0.783 1.00 0.00 N ATOM 406 CA HIS A 681 8.903 -2.900 0.683 1.00 0.00 C ATOM 407 C HIS A 681 7.897 -4.005 1.017 1.00 0.00 C ATOM 408 O HIS A 681 7.224 -4.524 0.148 1.00 0.00 O ATOM 409 CB HIS A 681 8.491 -1.581 1.340 1.00 0.00 C ATOM 410 CG HIS A 681 9.639 -0.607 1.295 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.952 -1.013 1.111 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.684 0.760 1.412 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.724 0.090 1.125 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.001 1.198 1.304 1.00 0.00 N ATOM 0 H HIS A 681 7.960 -2.614 -1.210 1.00 0.00 H new ATOM 0 HA HIS A 681 9.879 -3.236 1.032 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.627 -1.162 0.825 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.192 -1.757 2.373 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.274 -1.973 0.987 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.827 1.399 1.565 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.797 0.080 1.006 1.00 0.00 H new ATOM 422 N THR A 682 7.788 -4.371 2.265 1.00 0.00 N ATOM 423 CA THR A 682 6.822 -5.445 2.640 1.00 0.00 C ATOM 424 C THR A 682 5.751 -4.895 3.583 1.00 0.00 C ATOM 425 O THR A 682 6.047 -4.234 4.558 1.00 0.00 O ATOM 426 CB THR A 682 7.662 -6.507 3.353 1.00 0.00 C ATOM 427 OG1 THR A 682 8.571 -7.090 2.429 1.00 0.00 O ATOM 428 CG2 THR A 682 6.739 -7.589 3.915 1.00 0.00 C ATOM 0 H THR A 682 8.323 -3.976 3.038 1.00 0.00 H new ATOM 0 HA THR A 682 6.303 -5.848 1.770 1.00 0.00 H new ATOM 0 HB THR A 682 8.220 -6.046 4.168 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.111 -7.769 2.885 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.335 -8.347 4.424 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.041 -7.141 4.622 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.182 -8.052 3.100 1.00 0.00 H new ATOM 436 N SER A 683 4.506 -5.169 3.302 1.00 0.00 N ATOM 437 CA SER A 683 3.414 -4.669 4.185 1.00 0.00 C ATOM 438 C SER A 683 3.244 -5.605 5.383 1.00 0.00 C ATOM 439 O SER A 683 3.472 -6.796 5.290 1.00 0.00 O ATOM 440 CB SER A 683 2.159 -4.678 3.315 1.00 0.00 C ATOM 441 OG SER A 683 1.861 -3.349 2.908 1.00 0.00 O ATOM 0 H SER A 683 4.198 -5.717 2.499 1.00 0.00 H new ATOM 0 HA SER A 683 3.623 -3.675 4.580 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.312 -5.312 2.442 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.320 -5.097 3.871 1.00 0.00 H new ATOM 0 HG SER A 683 1.925 -3.284 1.932 1.00 0.00 H new ATOM 447 N LEU A 684 2.845 -5.078 6.507 1.00 0.00 N ATOM 448 CA LEU A 684 2.664 -5.941 7.710 1.00 0.00 C ATOM 449 C LEU A 684 1.529 -5.405 8.589 1.00 0.00 C ATOM 450 O LEU A 684 0.864 -4.447 8.245 1.00 0.00 O ATOM 451 CB LEU A 684 4.010 -5.885 8.446 1.00 0.00 C ATOM 452 CG LEU A 684 4.085 -4.631 9.325 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.494 -4.495 9.903 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.761 -3.395 8.483 1.00 0.00 C ATOM 0 H LEU A 684 2.637 -4.089 6.646 1.00 0.00 H new ATOM 0 HA LEU A 684 2.391 -6.963 7.449 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.133 -6.776 9.061 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.827 -5.881 7.724 1.00 0.00 H new ATOM 0 HG LEU A 684 3.364 -4.717 10.138 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.546 -3.603 10.528 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.727 -5.374 10.504 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.214 -4.411 9.089 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.815 -2.504 9.109 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.481 -3.310 7.669 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.756 -3.489 8.071 1.00 0.00 H new ATOM 466 N ALA A 685 1.303 -6.016 9.719 1.00 0.00 N ATOM 467 CA ALA A 685 0.212 -5.543 10.617 1.00 0.00 C ATOM 468 C ALA A 685 0.556 -4.163 11.182 1.00 0.00 C ATOM 469 O ALA A 685 1.039 -4.038 12.290 1.00 0.00 O ATOM 470 CB ALA A 685 0.143 -6.580 11.739 1.00 0.00 C ATOM 0 H ALA A 685 1.827 -6.822 10.060 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.740 -5.445 10.095 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.640 -6.301 12.444 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.081 -7.559 11.316 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.101 -6.619 12.257 1.00 0.00 H new ATOM 476 N GLY A 686 0.314 -3.125 10.429 1.00 0.00 N ATOM 477 CA GLY A 686 0.629 -1.756 10.927 1.00 0.00 C ATOM 478 C GLY A 686 0.684 -0.778 9.751 1.00 0.00 C ATOM 479 O GLY A 686 0.398 0.394 9.895 1.00 0.00 O ATOM 0 H GLY A 686 -0.087 -3.165 9.492 1.00 0.00 H new ATOM 0 HA2 GLY A 686 -0.128 -1.436 11.643 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.584 -1.761 11.453 1.00 0.00 H new ATOM 483 N TRP A 687 1.047 -1.246 8.589 1.00 0.00 N ATOM 484 CA TRP A 687 1.120 -0.333 7.410 1.00 0.00 C ATOM 485 C TRP A 687 -0.247 -0.235 6.726 1.00 0.00 C ATOM 486 O TRP A 687 -0.339 -0.087 5.524 1.00 0.00 O ATOM 487 CB TRP A 687 2.145 -0.976 6.476 1.00 0.00 C ATOM 488 CG TRP A 687 3.525 -0.642 6.947 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.823 -0.093 8.146 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.794 -0.826 6.254 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.193 0.073 8.234 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.836 -0.364 7.093 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.139 -1.343 4.992 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.173 -0.413 6.694 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.483 -1.395 4.588 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.497 -0.931 5.438 1.00 0.00 C ATOM 0 H TRP A 687 1.296 -2.218 8.403 1.00 0.00 H new ATOM 0 HA TRP A 687 1.404 0.681 7.691 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.007 -2.057 6.456 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.000 -0.617 5.457 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.108 0.173 8.910 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.670 0.470 9.043 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.365 -1.702 4.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.951 -0.053 7.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.737 -1.795 3.617 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.529 -0.974 5.121 1.00 0.00 H new ATOM 507 N GLU A 688 -1.310 -0.322 7.480 1.00 0.00 N ATOM 508 CA GLU A 688 -2.669 -0.237 6.861 1.00 0.00 C ATOM 509 C GLU A 688 -3.152 1.220 6.784 1.00 0.00 C ATOM 510 O GLU A 688 -3.635 1.644 5.752 1.00 0.00 O ATOM 511 CB GLU A 688 -3.611 -1.069 7.750 1.00 0.00 C ATOM 512 CG GLU A 688 -2.827 -2.151 8.502 1.00 0.00 C ATOM 513 CD GLU A 688 -3.782 -3.260 8.948 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.399 -3.101 9.987 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.878 -4.250 8.242 1.00 0.00 O ATOM 0 H GLU A 688 -1.299 -0.448 8.492 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.650 -0.618 5.840 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.117 -0.418 8.462 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.384 -1.532 7.137 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -2.049 -2.564 7.859 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.328 -1.717 9.368 1.00 0.00 H new ATOM 522 N PRO A 689 -3.016 1.950 7.867 1.00 0.00 N ATOM 523 CA PRO A 689 -3.458 3.365 7.885 1.00 0.00 C ATOM 524 C PRO A 689 -2.561 4.224 6.986 1.00 0.00 C ATOM 525 O PRO A 689 -2.796 5.401 6.808 1.00 0.00 O ATOM 526 CB PRO A 689 -3.287 3.752 9.357 1.00 0.00 C ATOM 527 CG PRO A 689 -2.743 2.532 10.126 1.00 0.00 C ATOM 528 CD PRO A 689 -2.425 1.421 9.118 1.00 0.00 C ATOM 0 HA PRO A 689 -4.473 3.509 7.515 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.601 4.594 9.450 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.241 4.070 9.778 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.847 2.805 10.684 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.477 2.185 10.853 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.352 1.254 9.022 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.871 0.469 9.408 1.00 0.00 H new ATOM 536 N SER A 690 -1.536 3.641 6.422 1.00 0.00 N ATOM 537 CA SER A 690 -0.621 4.420 5.536 1.00 0.00 C ATOM 538 C SER A 690 0.188 5.427 6.365 1.00 0.00 C ATOM 539 O SER A 690 0.160 6.617 6.125 1.00 0.00 O ATOM 540 CB SER A 690 -1.537 5.131 4.537 1.00 0.00 C ATOM 541 OG SER A 690 -1.823 6.448 4.991 1.00 0.00 O ATOM 0 H SER A 690 -1.292 2.657 6.537 1.00 0.00 H new ATOM 0 HA SER A 690 0.104 3.785 5.026 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.060 5.171 3.558 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.464 4.570 4.417 1.00 0.00 H new ATOM 0 HG SER A 690 -2.351 6.402 5.816 1.00 0.00 H new ATOM 547 N ASN A 691 0.915 4.955 7.343 1.00 0.00 N ATOM 548 CA ASN A 691 1.723 5.882 8.187 1.00 0.00 C ATOM 549 C ASN A 691 3.016 6.271 7.466 1.00 0.00 C ATOM 550 O ASN A 691 3.695 7.203 7.850 1.00 0.00 O ATOM 551 CB ASN A 691 2.045 5.088 9.453 1.00 0.00 C ATOM 552 CG ASN A 691 0.757 4.517 10.047 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.285 5.137 9.978 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.787 3.351 10.632 1.00 0.00 N ATOM 0 H ASN A 691 0.984 3.969 7.593 1.00 0.00 H new ATOM 0 HA ASN A 691 1.188 6.806 8.405 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.739 4.280 9.220 1.00 0.00 H new ATOM 0 HB3 ASN A 691 2.538 5.732 10.181 1.00 0.00 H new ATOM 0 HD21 ASN A 691 -0.065 2.959 11.032 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.663 2.831 10.689 1.00 0.00 H new ATOM 561 N VAL A 692 3.362 5.564 6.428 1.00 0.00 N ATOM 562 CA VAL A 692 4.613 5.897 5.686 1.00 0.00 C ATOM 563 C VAL A 692 4.276 6.332 4.255 1.00 0.00 C ATOM 564 O VAL A 692 4.448 5.574 3.323 1.00 0.00 O ATOM 565 CB VAL A 692 5.436 4.606 5.685 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.891 4.291 7.110 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.585 3.446 5.161 1.00 0.00 C ATOM 0 H VAL A 692 2.836 4.771 6.060 1.00 0.00 H new ATOM 0 HA VAL A 692 5.161 6.720 6.145 1.00 0.00 H new ATOM 0 HB VAL A 692 6.305 4.738 5.040 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.477 3.372 7.110 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.502 5.111 7.486 1.00 0.00 H new ATOM 0 HG13 VAL A 692 5.018 4.165 7.751 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.177 2.531 5.163 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.713 3.316 5.802 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.258 3.665 4.144 1.00 0.00 H new ATOM 577 N PRO A 693 3.806 7.547 4.124 1.00 0.00 N ATOM 578 CA PRO A 693 3.442 8.082 2.791 1.00 0.00 C ATOM 579 C PRO A 693 4.654 8.055 1.858 1.00 0.00 C ATOM 580 O PRO A 693 4.520 8.071 0.650 1.00 0.00 O ATOM 581 CB PRO A 693 3.015 9.518 3.110 1.00 0.00 C ATOM 582 CG PRO A 693 3.149 9.750 4.628 1.00 0.00 C ATOM 583 CD PRO A 693 3.618 8.446 5.287 1.00 0.00 C ATOM 0 HA PRO A 693 2.666 7.511 2.282 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.637 10.227 2.563 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.986 9.685 2.792 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.862 10.551 4.826 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.193 10.063 5.048 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.543 8.584 5.846 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.878 8.056 5.986 1.00 0.00 H new ATOM 591 N ALA A 694 5.837 8.006 2.406 1.00 0.00 N ATOM 592 CA ALA A 694 7.054 7.970 1.549 1.00 0.00 C ATOM 593 C ALA A 694 6.927 6.859 0.505 1.00 0.00 C ATOM 594 O ALA A 694 7.230 7.046 -0.657 1.00 0.00 O ATOM 595 CB ALA A 694 8.206 7.676 2.509 1.00 0.00 C ATOM 0 H ALA A 694 6.013 7.989 3.411 1.00 0.00 H new ATOM 0 HA ALA A 694 7.207 8.902 1.005 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.142 7.633 1.952 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.265 8.465 3.259 1.00 0.00 H new ATOM 0 HB3 ALA A 694 8.033 6.719 3.002 1.00 0.00 H new ATOM 601 N LEU A 695 6.476 5.701 0.909 1.00 0.00 N ATOM 602 CA LEU A 695 6.328 4.582 -0.065 1.00 0.00 C ATOM 603 C LEU A 695 4.841 4.305 -0.324 1.00 0.00 C ATOM 604 O LEU A 695 4.482 3.606 -1.250 1.00 0.00 O ATOM 605 CB LEU A 695 7.067 3.386 0.585 1.00 0.00 C ATOM 606 CG LEU A 695 6.104 2.332 1.167 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.075 2.992 2.089 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.386 1.600 0.030 1.00 0.00 C ATOM 0 H LEU A 695 6.205 5.483 1.868 1.00 0.00 H new ATOM 0 HA LEU A 695 6.753 4.801 -1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.708 2.914 -0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.717 3.755 1.378 1.00 0.00 H new ATOM 0 HG LEU A 695 6.684 1.616 1.749 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.405 2.231 2.490 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.589 3.491 2.910 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.497 3.724 1.525 1.00 0.00 H new ATOM 0 HD21 LEU A 695 4.707 0.857 0.447 1.00 0.00 H new ATOM 0 HD22 LEU A 695 4.819 2.317 -0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.121 1.105 -0.605 1.00 0.00 H new ATOM 620 N TRP A 696 3.973 4.861 0.477 1.00 0.00 N ATOM 621 CA TRP A 696 2.514 4.632 0.261 1.00 0.00 C ATOM 622 C TRP A 696 1.905 5.826 -0.478 1.00 0.00 C ATOM 623 O TRP A 696 1.752 6.897 0.072 1.00 0.00 O ATOM 624 CB TRP A 696 1.912 4.511 1.663 1.00 0.00 C ATOM 625 CG TRP A 696 1.815 3.069 2.053 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.100 2.581 3.282 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.407 1.925 1.243 1.00 0.00 C ATOM 628 NE1 TRP A 696 1.902 1.214 3.278 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.474 0.761 2.047 1.00 0.00 C ATOM 630 CE3 TRP A 696 0.992 1.782 -0.094 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.143 -0.497 1.542 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.657 0.516 -0.605 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.734 -0.620 0.212 1.00 0.00 C ATOM 0 H TRP A 696 4.208 5.461 1.268 1.00 0.00 H new ATOM 0 HA TRP A 696 2.320 3.743 -0.340 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.530 5.050 2.381 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.924 4.970 1.685 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.429 3.165 4.129 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.054 0.612 4.087 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.930 2.651 -0.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.203 -1.370 2.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.339 0.418 -1.632 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.477 -1.590 -0.187 1.00 0.00 H new ATOM 644 N GLN A 697 1.559 5.650 -1.725 1.00 0.00 N ATOM 645 CA GLN A 697 0.964 6.780 -2.498 1.00 0.00 C ATOM 646 C GLN A 697 -0.553 6.605 -2.613 1.00 0.00 C ATOM 647 O GLN A 697 -1.055 6.091 -3.591 1.00 0.00 O ATOM 648 CB GLN A 697 1.618 6.703 -3.878 1.00 0.00 C ATOM 649 CG GLN A 697 1.250 7.949 -4.685 1.00 0.00 C ATOM 650 CD GLN A 697 2.402 8.954 -4.625 1.00 0.00 C ATOM 651 OE1 GLN A 697 3.301 8.818 -3.820 1.00 0.00 O ATOM 652 NE2 GLN A 697 2.414 9.964 -5.451 1.00 0.00 N ATOM 0 H GLN A 697 1.662 4.776 -2.241 1.00 0.00 H new ATOM 0 HA GLN A 697 1.136 7.743 -2.017 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.701 6.629 -3.776 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.285 5.806 -4.401 1.00 0.00 H new ATOM 0 HG2 GLN A 697 1.044 7.677 -5.720 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.340 8.398 -4.286 1.00 0.00 H new ATOM 0 HE21 GLN A 697 1.659 10.079 -6.127 1.00 0.00 H new ATOM 0 HE22 GLN A 697 3.178 10.639 -5.420 1.00 0.00 H new ATOM 661 N LEU A 698 -1.286 7.031 -1.622 1.00 0.00 N ATOM 662 CA LEU A 698 -2.769 6.889 -1.679 1.00 0.00 C ATOM 663 C LEU A 698 -3.319 7.604 -2.917 1.00 0.00 C ATOM 664 O LEU A 698 -2.747 8.560 -3.400 1.00 0.00 O ATOM 665 CB LEU A 698 -3.279 7.550 -0.397 1.00 0.00 C ATOM 666 CG LEU A 698 -4.786 7.795 -0.500 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.531 6.467 -0.358 1.00 0.00 C ATOM 668 CD2 LEU A 698 -5.222 8.746 0.617 1.00 0.00 C ATOM 0 H LEU A 698 -0.923 7.471 -0.776 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.085 5.848 -1.750 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -3.063 6.913 0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.759 8.494 -0.233 1.00 0.00 H new ATOM 0 HG LEU A 698 -5.018 8.238 -1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.604 6.642 -0.431 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.219 5.788 -1.152 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -5.301 6.023 0.611 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -6.295 8.923 0.546 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.990 8.301 1.585 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -4.691 9.693 0.517 1.00 0.00 H new ATOM 680 N GLN A 699 -4.427 7.146 -3.433 1.00 0.00 N ATOM 681 CA GLN A 699 -5.015 7.798 -4.639 1.00 0.00 C ATOM 682 C GLN A 699 -6.542 7.814 -4.541 1.00 0.00 C ATOM 683 CB GLN A 699 -4.563 6.932 -5.816 1.00 0.00 C ATOM 684 CG GLN A 699 -3.101 7.239 -6.144 1.00 0.00 C ATOM 685 CD GLN A 699 -2.967 8.702 -6.569 1.00 0.00 C ATOM 686 OE1 GLN A 699 -3.548 9.118 -7.552 1.00 0.00 O ATOM 687 NE2 GLN A 699 -2.222 9.508 -5.864 1.00 0.00 N ATOM 0 H GLN A 699 -4.951 6.349 -3.072 1.00 0.00 H new ATOM 0 HA GLN A 699 -4.693 8.834 -4.746 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -4.677 5.876 -5.570 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -5.190 7.126 -6.686 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -2.474 7.044 -5.274 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -2.752 6.584 -6.942 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -1.734 9.160 -5.039 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -2.128 10.486 -6.138 1.00 0.00 H new