#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3khw h PRO 542 N 0.00 0.41 -0.61 1.61 0.11 -1.92 -0.64 132.00 130.96 3khw h PRO 542 Ca 0.00 -0.02 0.08 0.00 0.11 0.00 0.00 66.00 66.16 3khw h PRO 542 Cb 0.00 -0.09 -0.06 0.00 0.11 0.00 0.00 31.00 30.96 3khw h PRO 542 CO 0.00 0.27 0.28 0.93 -0.21 0.00 0.00 178.00 179.27 3khw h GLU 543 N 0.42 0.50 -0.23 1.05 5.08 -1.92 -2.05 114.58 117.43 3khw h GLU 543 Ca 0.28 -0.03 -0.10 0.00 -1.00 0.00 0.00 59.36 58.51 3khw h GLU 543 Cb 0.30 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.42 3khw h GLU 543 CO -0.26 0.33 -0.27 0.66 -1.00 0.00 0.00 179.01 178.47 3khw h SER 544 N 0.51 0.45 -0.31 1.42 4.64 -1.77 -2.16 113.55 116.33 3khw h SER 544 Ca 0.29 -0.15 0.06 0.00 -0.47 0.00 0.00 61.79 61.52 3khw h SER 544 Cb 0.29 -0.12 -0.05 0.00 -0.31 0.00 0.00 62.40 62.20 3khw h SER 544 CO -0.24 0.71 -0.01 0.58 -0.87 0.00 0.00 176.83 177.00 3khw h VAL 545 N 0.39 0.76 -0.13 0.95 2.07 -0.46 0.22 116.25 120.05 3khw h VAL 545 Ca 0.06 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.55 3khw h VAL 545 Cb 0.68 0.68 -0.01 0.00 -1.52 0.00 0.00 31.29 31.12 3khw h VAL 545 CO 0.05 0.01 0.09 -0.07 0.02 0.00 0.00 177.57 177.67 3khw h LEU 546 N 0.07 0.16 -0.32 2.57 3.38 -1.18 -0.81 115.31 119.19 3khw h LEU 546 Ca 0.15 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.11 3khw h LEU 546 Cb 0.20 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 40.90 3khw h LEU 546 CO -0.26 0.12 0.18 0.58 0.09 0.00 0.00 178.44 179.15 3khw h VAL 547 N 0.18 1.12 -0.16 1.22 2.07 -1.09 -2.56 116.25 117.03 3khw h VAL 547 Ca 0.05 -0.28 -0.09 0.00 0.82 0.00 0.00 66.70 67.20 3khw h VAL 547 Cb -0.01 0.74 -0.01 0.00 -1.52 0.00 0.00 31.29 30.48 3khw h VAL 547 CO -0.01 0.12 -0.29 0.78 0.02 0.00 0.00 177.57 178.18 3khw h ASN 548 N 0.40 0.30 0.15 0.57 2.35 -0.45 0.08 115.58 118.98 3khw h ASN 548 Ca 0.11 -0.10 -0.01 0.00 -0.55 0.00 0.00 56.30 55.75 3khw h ASN 548 Cb 0.03 -0.08 0.00 0.00 0.05 0.00 0.00 38.32 38.32 3khw h ASN 548 CO -0.02 0.59 -0.07 0.74 -1.65 0.00 0.00 177.43 177.02 3khw h THR 549 N 0.27 0.95 -0.52 2.81 2.02 -0.80 -0.49 112.91 117.14 3khw h THR 549 Ca 0.04 -0.45 -0.10 0.00 0.77 0.00 0.00 66.41 66.67 3khw h THR 549 Cb 0.66 1.23 -0.02 0.00 -1.74 0.00 0.00 68.15 68.27 3khw h THR 549 CO 0.05 0.11 -0.05 1.88 0.37 0.00 0.00 175.52 177.88 3khw h TYR 550 N -0.42 1.06 -0.70 3.16 0.05 -1.32 -1.61 116.97 117.19 3khw h TYR 550 Ca -0.02 -0.20 0.11 0.00 0.05 0.00 0.00 58.73 58.67 3khw h TYR 550 Cb 0.33 -0.27 -0.08 0.00 1.01 0.00 0.00 36.73 37.72 3khw h TYR 550 CO -0.00 0.98 0.29 1.96 -1.05 0.00 0.00 178.16 180.34 3khw h GLN 551 N 0.83 0.46 -0.61 4.88 4.20 -0.91 -1.74 115.11 122.21 3khw h GLN 551 Ca 0.14 -0.03 -0.07 0.00 0.06 0.00 0.00 58.65 58.75 3khw h GLN 551 Cb 0.59 -0.10 -0.02 0.00 0.30 0.00 0.00 27.48 28.24 3khw h GLN 551 CO 0.04 0.30 0.09 2.35 -0.67 0.00 0.00 178.83 180.94 3khw h TRP 552 N 0.47 1.08 -0.46 2.96 7.01 -0.37 -1.11 115.95 125.52 3khw h TRP 552 Ca 0.36 -0.15 0.00 0.00 2.11 0.00 0.00 58.89 61.21 3khw h TRP 552 Cb 0.48 -0.29 -0.02 0.00 -2.10 0.00 0.00 29.16 27.22 3khw h TRP 552 CO -0.15 0.93 0.29 0.82 -2.79 0.00 0.00 178.44 177.54 3khw h ILE 553 N 0.92 1.13 0.12 2.65 2.04 -0.67 -1.57 117.51 122.13 3khw h ILE 553 Ca 0.18 -0.27 -0.01 0.00 1.00 0.00 0.00 64.86 65.76 3khw h ILE 553 Cb 0.43 0.48 0.00 0.00 -0.74 0.00 0.00 36.82 37.00 3khw h ILE 553 CO 0.01 0.13 -0.06 0.40 0.00 0.00 0.00 178.15 178.64 3khw h ILE 554 N 0.62 1.01 -0.90 -0.67 2.04 -1.06 -0.94 117.51 117.61 3khw h ILE 554 Ca 0.17 -0.55 0.16 0.00 1.00 0.00 0.00 64.86 65.63 3khw h ILE 554 Cb -0.04 1.36 -0.07 0.00 -0.74 0.00 0.00 36.82 37.33 3khw h ILE 554 CO -0.03 0.13 0.58 0.03 0.00 0.00 0.00 178.15 178.86 3khw h ARG 555 N -0.42 0.63 -0.65 2.37 3.08 -1.12 -1.91 114.38 116.36 3khw h ARG 555 Ca -0.02 -0.04 -0.30 0.00 0.07 0.00 0.00 59.98 59.70 3khw h ARG 555 Cb 0.34 -0.14 -0.18 0.00 0.08 0.00 0.00 29.97 30.07 3khw h ARG 555 CO 0.03 0.42 0.26 0.09 -1.07 0.00 0.00 179.97 179.69 3khw n ASN 556 N -4.57 3.48 -0.25 7.04 3.02 -0.60 -4.74 115.26 118.64 3khw n ASN 556 Ca 0.18 -3.56 -0.06 0.00 -0.03 0.00 0.00 54.58 51.12 3khw n ASN 556 Cb 0.51 -0.72 0.09 0.00 -0.61 0.00 0.00 39.78 39.04 3khw n ASN 556 CO 0.00 0.00 0.00 -0.25 -2.62 0.00 0.00 177.26 174.39 3khw h TRP 557 N 1.37 1.14 -0.61 3.10 2.91 -0.33 -1.34 115.95 122.19 3khw h TRP 557 Ca 0.36 -0.10 0.06 0.00 1.13 0.00 0.00 58.89 60.34 3khw h TRP 557 Cb 2.21 -0.34 -0.09 0.00 -0.51 0.00 0.00 29.16 30.44 3khw h TRP 557 CO 1.24 0.89 -0.50 1.49 -1.03 0.00 0.00 178.44 180.53 3khw h GLU 558 N 1.07 -0.17 -0.08 2.65 4.81 -1.85 0.25 114.58 121.26 3khw h GLU 558 Ca 0.24 0.01 -0.21 0.00 -0.13 0.00 0.00 59.36 59.27 3khw h GLU 558 Cb 0.27 0.04 0.00 0.00 0.63 0.00 0.00 28.75 29.70 3khw h GLU 558 CO -0.01 -0.11 -0.81 0.97 -0.73 0.00 0.00 179.01 178.32 3khw h ILE 559 N -0.18 1.34 -0.38 2.32 6.09 -1.92 -3.02 117.51 121.77 3khw h ILE 559 Ca 0.10 -2.15 -0.00 0.00 -1.37 0.00 0.00 64.86 61.44 3khw h ILE 559 Cb 0.44 2.15 -0.02 0.00 0.47 0.00 0.00 36.82 39.86 3khw h ILE 559 CO -0.67 0.66 0.24 0.58 -3.07 0.00 0.00 178.15 175.88 3khw h VAL 560 N 0.36 1.12 -0.37 2.19 2.07 -0.98 -1.39 116.25 119.25 3khw h VAL 560 Ca -0.05 -0.26 0.05 0.00 0.82 0.00 0.00 66.70 67.26 3khw h VAL 560 Cb 1.41 0.61 -0.05 0.00 -1.52 0.00 0.00 31.29 31.74 3khw h VAL 560 CO 0.15 0.12 0.09 0.50 0.02 0.00 0.00 177.57 178.44 3khw h LYS 561 N 0.50 0.21 -0.10 1.57 3.64 -0.56 0.24 116.57 122.08 3khw h LYS 561 Ca 0.14 -0.01 0.03 0.00 -1.27 0.00 0.00 60.65 59.53 3khw h LYS 561 Cb -0.01 -0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 31.73 3khw h LYS 561 CO -0.03 0.14 -0.08 0.82 -2.27 0.00 0.00 179.45 178.03 3khw h ILE 562 N 0.22 0.75 -0.05 2.00 2.04 -1.37 -0.68 117.51 120.42 3khw h ILE 562 Ca 0.18 0.00 -0.15 0.00 1.00 0.00 0.00 64.86 65.88 3khw h ILE 562 Cb 0.19 0.75 -0.01 0.00 -0.74 0.00 0.00 36.82 37.01 3khw h ILE 562 CO -0.22 0.00 -0.66 1.56 0.00 0.00 0.00 178.15 178.84 3khw h GLN 563 N -0.10 0.22 -0.84 2.37 1.08 -1.04 -0.18 115.11 116.62 3khw h GLN 563 Ca 0.07 -0.17 -0.00 0.00 -1.45 0.00 0.00 58.65 57.10 3khw h GLN 563 Cb 0.20 0.03 -0.04 0.00 -0.05 0.00 0.00 27.48 27.62 3khw h GLN 563 CO -0.16 0.80 0.52 2.35 -0.95 0.00 0.00 178.83 181.39 3khw h TRP 564 N 0.16 1.08 -0.02 2.96 7.01 -0.29 0.32 115.95 127.18 3khw h TRP 564 Ca -0.01 0.01 -0.25 0.00 2.11 0.00 0.00 58.89 60.74 3khw h TRP 564 Cb 1.18 -0.36 0.02 0.00 -2.10 0.00 0.00 29.16 27.90 3khw h TRP 564 CO 0.02 0.71 -1.00 0.77 -2.79 0.00 0.00 178.44 176.15 3khw h SER 565 N 1.15 0.84 0.00 2.65 0.02 -0.76 -3.38 113.55 114.06 3khw h SER 565 Ca 0.30 -0.66 0.00 0.00 -0.84 0.00 0.00 61.79 60.59 3khw h SER 565 Cb -0.08 -0.26 0.00 0.00 0.14 0.00 0.00 62.40 62.21 3khw h SER 565 CO -0.06 1.46 -0.95 0.00 -1.14 0.00 0.00 176.83 176.14 3khw n GLN 566 N -3.84 0.44 -3.12 3.45 10.64 -0.11 -4.84 117.38 120.00 3khw n GLN 566 Ca -0.10 0.00 -0.19 0.00 -1.83 0.00 0.00 57.00 54.88 3khw n GLN 566 Cb 0.86 -0.98 -0.03 0.00 -0.86 0.00 0.00 30.24 29.23 3khw n GLN 566 CO 0.00 0.00 0.00 -3.47 -1.83 0.00 0.00 177.06 171.76 3khw n ASP 567 N -1.45 0.00 -0.05 2.61 2.03 0.10 -4.99 116.55 114.81 3khw n ASP 567 Ca 0.00 -2.94 0.02 0.00 0.52 0.00 0.00 54.79 52.39 3khw n ASP 567 Cb 0.02 -0.25 0.36 0.00 -0.72 0.00 0.00 41.12 40.54 3khw n ASP 567 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 3khw h PRO 568 N 3.53 0.64 -0.76 -0.67 0.13 -1.42 -2.55 132.00 130.90 3khw h PRO 568 Ca 0.05 -0.05 0.12 0.00 -0.87 0.00 0.00 66.00 65.25 3khw h PRO 568 Cb 0.94 -0.13 -0.08 0.00 0.13 0.00 0.00 31.00 31.85 3khw h PRO 568 CO 0.44 0.46 0.36 1.15 -0.23 0.00 0.00 178.00 180.18 3khw h THR 569 N 0.65 0.76 0.00 1.56 2.02 -1.94 0.13 112.91 116.09 3khw h THR 569 Ca 0.17 -0.19 -0.07 0.00 0.77 0.00 0.00 66.41 67.08 3khw h THR 569 Cb -0.00 0.15 -0.01 0.00 -1.74 0.00 0.00 68.15 66.55 3khw h THR 569 CO -0.03 0.10 -0.35 0.24 0.37 0.00 0.00 175.52 175.85 3khw h MET 570 N 0.56 0.00 -0.02 6.66 2.86 -1.83 -2.80 114.93 120.36 3khw h MET 570 Ca 0.40 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 58.03 3khw h MET 570 Cb 0.52 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.18 3khw h MET 570 CO -0.33 0.35 -0.02 1.25 1.06 0.00 0.00 176.91 179.22 3khw h LEU 571 N 0.00 0.06 -1.63 1.22 5.85 -0.99 -3.27 115.31 116.55 3khw h LEU 571 Ca -0.00 -0.47 -0.02 0.00 0.84 0.00 0.00 57.88 58.23 3khw h LEU 571 Cb 1.08 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 42.09 3khw h LEU 571 CO 0.05 0.52 0.06 1.88 -0.34 0.00 0.00 178.44 180.61 3khw h TYR 572 N -0.40 0.29 -0.31 1.25 0.05 -0.74 -2.36 116.97 114.75 3khw h TYR 572 Ca 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 58.73 58.78 3khw h TYR 572 Cb 0.50 -0.09 0.00 0.00 1.01 0.00 0.00 36.73 38.15 3khw h TYR 572 CO 0.09 0.26 0.00 0.09 -1.05 0.00 0.00 178.16 177.55 3khw n ASN 573 N -4.42 1.72 -4.77 3.88 3.02 -1.06 -4.26 115.26 109.36 3khw n ASN 573 Ca 0.00 -2.02 -0.40 0.00 -0.03 0.00 0.00 54.58 52.13 3khw n ASN 573 Cb 0.14 -0.23 -0.02 0.00 -0.61 0.00 0.00 39.78 39.07 3khw n ASN 573 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 3khw s LYS 574 N -1.60 4.26 0.53 3.52 1.02 -0.89 -4.89 119.74 121.70 3khw s LYS 574 Ca 0.21 2.15 0.26 0.00 0.02 0.00 0.00 55.97 58.61 3khw s LYS 574 Cb 0.11 -2.98 1.50 0.00 -0.52 0.00 0.00 37.83 35.94 3khw s LYS 574 CO 0.14 -0.24 2.12 0.00 -0.92 0.00 0.00 175.35 176.44 3khw h MET 575 N 3.19 0.00 0.00 1.68 -0.00 -1.91 -2.75 114.93 115.14 3khw h MET 575 Ca -0.49 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.21 3khw h MET 575 Cb 1.23 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.83 3khw h MET 575 CO 0.65 0.09 0.11 0.93 -0.00 0.00 0.00 176.91 178.68 3khw h GLU 576 N 0.00 0.00 -0.04 -0.10 3.07 -1.96 -0.37 114.58 115.17 3khw h GLU 576 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 3khw h GLU 576 Cb 0.22 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.13 3khw h GLU 576 CO 0.01 0.00 0.00 1.19 -1.40 0.00 0.00 179.01 178.81 3khw n PHE 577 N -2.76 0.03 -0.11 4.33 3.72 -1.04 -4.54 117.46 117.10 3khw n PHE 577 Ca -0.02 -0.02 -0.13 0.00 -0.05 0.00 0.00 57.45 57.23 3khw n PHE 577 Cb 0.16 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.67 3khw n PHE 577 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 3khw h GLU 578 N 3.58 0.81 -0.80 -1.08 5.08 -1.24 -1.67 114.58 119.25 3khw h GLU 578 Ca 0.00 -0.41 0.01 0.00 -1.00 0.00 0.00 59.36 57.96 3khw h GLU 578 Cb 0.76 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.98 3khw h GLU 578 CO 0.00 1.04 0.53 -1.35 -1.00 0.00 0.00 179.01 178.23 3khw h PRO 579 N 0.59 1.02 -0.35 2.33 0.11 -1.80 -0.91 132.00 132.99 3khw h PRO 579 Ca 0.06 -0.06 -0.03 0.00 0.11 0.00 0.00 66.00 66.08 3khw h PRO 579 Cb 0.88 -0.23 -0.01 0.00 0.11 0.00 0.00 31.00 31.74 3khw h PRO 579 CO 0.08 0.68 0.10 0.35 -0.21 0.00 0.00 178.00 179.00 3khw h PHE 580 N 1.06 0.58 -0.42 0.65 3.57 -1.81 -2.83 116.94 117.74 3khw h PHE 580 Ca 0.30 -0.06 0.01 0.00 3.53 0.00 0.00 57.97 61.74 3khw h PHE 580 Cb -0.08 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 38.47 3khw h PHE 580 CO -0.00 0.57 0.28 1.96 -2.23 0.00 0.00 178.31 178.89 3khw h GLN 581 N 0.42 0.54 0.00 1.11 1.08 -0.83 -1.08 115.11 116.35 3khw h GLN 581 Ca 0.11 -0.03 -0.01 0.00 -1.45 0.00 0.00 58.65 57.27 3khw h GLN 581 Cb 0.27 -0.12 -0.00 0.00 -0.05 0.00 0.00 27.48 27.58 3khw h GLN 581 CO -0.00 0.36 -0.04 0.66 -0.95 0.00 0.00 178.83 178.85 3khw h SER 582 N 0.56 0.00 0.86 1.46 4.64 -0.92 -1.46 113.55 118.69 3khw h SER 582 Ca 0.16 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.48 3khw h SER 582 Cb -0.04 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.05 3khw h SER 582 CO -0.04 0.04 -0.14 0.18 -0.87 0.00 0.00 176.83 176.01 3khw n LEU 583 N -4.27 0.14 -4.69 5.97 4.77 -0.42 -4.78 117.00 113.72 3khw n LEU 583 Ca -0.03 0.36 -0.39 0.00 -0.03 0.00 0.00 56.01 55.93 3khw n LEU 583 Cb 0.12 -0.43 -0.06 0.00 -2.33 0.00 0.00 43.42 40.72 3khw n LEU 583 CO 0.33 0.03 0.26 -0.69 -1.33 0.00 0.00 177.39 175.99 3khw s VAL 584 N -3.00 5.11 0.26 4.08 1.01 -0.55 0.35 120.40 127.66 3khw s VAL 584 Ca 0.13 1.05 -0.30 0.00 0.00 0.00 0.00 61.98 62.86 3khw s VAL 584 Cb 0.19 -3.87 -0.14 0.00 0.00 0.00 0.00 36.38 32.56 3khw s VAL 584 CO 0.58 0.23 1.26 -2.65 0.00 0.00 0.00 175.10 174.51 3khw n PRO 585 N 4.31 1.77 -0.30 2.72 -0.02 -1.26 -4.73 135.00 137.49 3khw n PRO 585 Ca -0.05 0.63 0.15 0.00 -2.02 0.00 0.00 63.50 62.21 3khw n PRO 585 Cb 0.51 -2.18 0.40 0.00 -0.02 0.00 0.00 33.50 32.21 3khw n PRO 585 CO 0.00 0.00 0.00 1.57 1.98 0.00 0.00 175.50 179.05 3khw h LYS 586 N 3.22 0.61 0.00 -0.52 -0.00 -1.91 -1.70 116.57 116.27 3khw h LYS 586 Ca -0.44 -0.04 -0.09 0.00 -0.00 0.00 0.00 60.65 60.08 3khw h LYS 586 Cb 1.30 -0.14 -0.01 0.00 -0.00 0.00 0.00 32.23 33.38 3khw h LYS 586 CO 0.69 0.40 -0.44 0.00 -0.00 0.00 0.00 179.45 180.10 3khw h ALA 587 N 1.61 1.07 -0.01 0.07 0.00 -2.03 -3.26 119.26 116.72 3khw h ALA 587 Ca 0.51 -0.40 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3khw h ALA 587 Cb 0.96 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.67 3khw h ALA 587 CO -0.26 0.55 -0.23 0.25 0.00 0.00 0.00 179.25 179.56 3khw n THR 588 N -3.72 0.00 -0.24 0.00 -2.24 -0.85 -4.73 114.28 102.50 3khw n THR 588 Ca -0.01 -0.39 -0.01 0.00 -2.27 0.00 0.00 64.05 61.38 3khw n THR 588 Cb 0.51 1.09 0.06 0.00 -2.10 0.00 0.00 70.33 69.89 3khw n THR 588 CO 0.00 0.00 0.00 0.03 -0.57 0.00 0.00 175.07 174.53 3khw h ARG 589 N 0.88 -0.05 -0.18 -0.78 3.08 -1.37 -0.89 114.38 115.06 3khw h ARG 589 Ca 0.00 0.00 -0.19 0.00 0.07 0.00 0.00 59.98 59.86 3khw h ARG 589 Cb 0.30 0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.36 3khw h ARG 589 CO 0.00 -0.03 -0.65 0.77 -1.07 0.00 0.00 179.97 178.98 3khw h SER 590 N -0.05 0.78 -0.34 7.04 0.02 -1.82 -1.39 113.55 117.78 3khw h SER 590 Ca 0.31 -0.46 -0.15 0.00 -0.84 0.00 0.00 61.79 60.65 3khw h SER 590 Cb 0.53 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.84 3khw h SER 590 CO -0.73 1.23 -0.35 0.03 -1.14 0.00 0.00 176.83 175.87 3khw h ARG 591 N 0.49 0.89 -0.57 3.45 3.08 -1.64 -0.21 114.38 119.88 3khw h ARG 591 Ca -0.02 -0.45 0.03 0.00 0.07 0.00 0.00 59.98 59.62 3khw h ARG 591 Cb 1.25 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 31.26 3khw h ARG 591 CO 0.13 1.09 0.33 1.88 -1.07 0.00 0.00 179.97 182.33 3khw h TYR 592 N 0.73 0.61 -0.39 3.04 0.05 -1.07 -1.87 116.97 118.07 3khw h TYR 592 Ca 0.07 0.02 -0.03 0.00 0.05 0.00 0.00 58.73 58.84 3khw h TYR 592 Cb 0.93 -0.19 -0.02 0.00 1.01 0.00 0.00 36.73 38.46 3khw h TYR 592 CO 0.06 0.33 0.13 1.03 -1.05 0.00 0.00 178.16 178.66 3khw h SER 593 N 0.64 0.56 -0.88 3.88 0.87 -0.98 -1.21 113.55 116.42 3khw h SER 593 Ca 0.24 -0.19 0.03 0.00 -1.23 0.00 0.00 61.79 60.63 3khw h SER 593 Cb 0.07 -0.15 -0.05 0.00 -0.44 0.00 0.00 62.40 61.84 3khw h SER 593 CO -0.12 0.60 0.58 1.23 -0.53 0.00 0.00 176.83 178.59 3khw h GLY 594 N 0.48 1.26 0.77 5.77 0.00 -1.00 -0.12 103.07 110.23 3khw h GLY 594 Ca 0.13 -0.44 -0.02 0.00 0.00 0.00 0.00 47.33 47.00 3khw h GLY 594 CO -0.01 0.39 -0.20 -2.75 0.00 0.00 0.00 176.54 173.97 3khw h PHE 595 N 1.12 -0.51 -0.67 5.60 3.57 -1.15 -2.08 116.94 122.81 3khw h PHE 595 Ca 0.35 -0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.83 3khw h PHE 595 Cb -0.00 0.17 -0.03 0.00 2.79 0.00 0.00 35.95 38.87 3khw h PHE 595 CO -0.00 -0.21 0.41 0.28 -2.23 0.00 0.00 178.31 176.56 3khw h VAL 596 N -0.80 1.19 -0.75 1.41 2.07 -1.12 0.25 116.25 118.51 3khw h VAL 596 Ca -0.06 -0.42 -0.03 0.00 0.82 0.00 0.00 66.70 67.01 3khw h VAL 596 Cb 0.54 0.26 -0.03 0.00 -1.52 0.00 0.00 31.29 30.53 3khw h VAL 596 CO 0.09 0.20 0.35 0.03 0.02 0.00 0.00 177.57 178.26 3khw h ARG 597 N 0.92 1.07 -0.45 1.57 3.08 -1.05 0.33 114.38 119.85 3khw h ARG 597 Ca 0.24 -0.15 -0.06 0.00 0.07 0.00 0.00 59.98 60.08 3khw h ARG 597 Cb -0.04 -0.20 -0.02 0.00 0.08 0.00 0.00 29.97 29.80 3khw h ARG 597 CO -0.05 0.83 0.06 1.15 -1.07 0.00 0.00 179.97 180.90 3khw h THR 598 N 1.06 1.25 -0.67 2.04 2.02 -0.86 -2.13 112.91 115.62 3khw h THR 598 Ca 0.26 -0.92 -0.00 0.00 0.77 0.00 0.00 66.41 66.51 3khw h THR 598 Cb 0.12 0.97 -0.03 0.00 -1.74 0.00 0.00 68.15 67.47 3khw h THR 598 CO -0.03 0.32 0.41 -0.07 0.37 0.00 0.00 175.52 176.52 3khw h LEU 599 N 0.61 0.79 -1.12 2.58 3.38 -0.55 -0.75 115.31 120.26 3khw h LEU 599 Ca 0.14 -0.05 0.01 0.00 0.09 0.00 0.00 57.88 58.06 3khw h LEU 599 Cb 0.40 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 40.91 3khw h LEU 599 CO 0.01 0.61 0.58 -0.26 0.09 0.00 0.00 178.44 179.47 3khw h PHE 600 N 0.91 1.12 -0.08 1.13 0.04 -0.88 -2.28 116.94 116.90 3khw h PHE 600 Ca 0.24 0.02 -0.13 0.00 2.80 0.00 0.00 57.97 60.91 3khw h PHE 600 Cb -0.04 -0.38 -0.01 0.00 2.20 0.00 0.00 35.95 37.71 3khw h PHE 600 CO -0.02 0.71 -0.52 0.37 -0.60 0.00 0.00 178.31 178.26 3khw h GLN 601 N 1.21 0.22 -0.85 1.51 5.75 -0.89 -1.69 115.11 120.36 3khw h GLN 601 Ca 0.32 -0.13 0.04 0.00 -0.15 0.00 0.00 58.65 58.74 3khw h GLN 601 Cb -0.13 0.01 -0.05 0.00 1.07 0.00 0.00 27.48 28.38 3khw h GLN 601 CO -0.07 0.69 0.54 1.96 -2.65 0.00 0.00 178.83 179.30 3khw h GLN 602 N 0.17 1.01 -0.54 1.69 4.20 -0.75 0.69 115.11 121.57 3khw h GLN 602 Ca 0.00 -0.06 -0.07 0.00 0.06 0.00 0.00 58.65 58.58 3khw h GLN 602 Cb 0.97 -0.23 -0.02 0.00 0.30 0.00 0.00 27.48 28.50 3khw h GLN 602 CO 0.08 0.67 0.05 1.98 -0.67 0.00 0.00 178.83 180.93 3khw h MET 603 N 1.04 0.93 -0.64 1.46 4.05 -0.80 0.20 114.93 121.16 3khw h MET 603 Ca 0.35 -0.27 -0.06 0.00 -0.28 0.00 0.00 59.70 59.44 3khw h MET 603 Cb 0.06 -0.10 -0.03 0.00 -0.80 0.00 0.00 31.60 30.73 3khw h MET 603 CO -0.13 0.92 0.14 0.00 0.23 0.00 0.00 176.91 178.07 3khw h ARG 604 N 0.81 1.02 0.00 0.39 3.08 -1.00 -3.23 114.38 115.45 3khw h ARG 604 Ca 0.16 -0.24 -0.17 0.00 0.07 0.00 0.00 59.98 59.80 3khw h ARG 604 Cb 0.47 -0.14 -0.02 0.00 0.08 0.00 0.00 29.97 30.35 3khw h ARG 604 CO 0.02 0.91 -0.81 -0.44 -1.07 0.00 0.00 179.97 178.58 3khw h ASP 605 N 0.97 0.00 -3.40 7.04 3.32 -0.27 -3.41 116.42 120.67 3khw h ASP 605 Ca 0.20 0.00 -0.76 0.00 0.02 0.00 0.00 57.03 56.50 3khw h ASP 605 Cb 0.36 0.00 -0.26 0.00 0.22 0.00 0.00 39.33 39.65 3khw h ASP 605 CO 0.00 0.80 -0.18 -0.69 -1.72 0.00 0.00 179.24 177.46 3khw s VAL 606 N -2.81 5.02 0.47 -1.35 1.01 0.63 -5.04 120.40 118.33 3khw s VAL 606 Ca 0.02 -1.92 -0.23 0.00 0.00 0.00 0.00 61.98 59.85 3khw s VAL 606 Cb 0.09 -4.20 -0.07 0.00 0.00 0.00 0.00 36.38 32.20 3khw s VAL 606 CO 0.79 -0.89 1.24 -0.76 0.00 0.00 0.00 175.10 175.48 3khw s LEU 607 N 1.05 4.01 -0.75 3.92 1.43 -1.26 -3.32 118.68 123.77 3khw s LEU 607 Ca 0.08 2.49 0.00 0.00 -1.03 0.00 0.00 54.13 55.68 3khw s LEU 607 Cb -0.23 -4.18 0.00 0.00 0.03 0.00 0.00 46.19 41.81 3khw s LEU 607 CO -0.01 -1.07 0.00 0.61 0.23 0.00 0.00 176.35 176.11 3khw n GLY 608 N 0.57 0.35 0.92 -3.19 0.00 -1.26 -4.94 105.19 97.64 3khw n GLY 608 Ca 0.07 -0.59 0.00 0.00 0.00 0.00 0.00 46.02 45.51 3khw n GLY 608 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3khw n THR 609 N -3.60 2.18 -1.97 2.61 -2.24 -1.21 -4.46 114.28 105.59 3khw n THR 609 Ca -0.09 -3.35 -0.42 0.00 -2.27 0.00 0.00 64.05 57.92 3khw n THR 609 Cb 0.47 -0.35 -0.03 0.00 -2.10 0.00 0.00 70.33 68.32 3khw n THR 609 CO 0.00 0.00 0.00 0.12 -0.57 0.00 0.00 175.07 174.62 3khw s PHE 610 N -3.19 3.09 -0.29 4.78 5.36 -1.26 -4.69 117.98 121.78 3khw s PHE 610 Ca 0.40 0.69 -0.01 0.00 -0.96 0.00 0.00 56.93 57.05 3khw s PHE 610 Cb 0.38 -3.89 0.09 0.00 -0.34 0.00 0.00 43.02 39.26 3khw s PHE 610 CO -0.05 -3.24 0.07 0.34 -1.46 0.00 0.00 175.22 170.88 3khw s ASP 611 N 1.12 3.89 0.08 6.13 -1.08 -1.26 -0.70 116.67 124.84 3khw s ASP 611 Ca 0.69 -1.51 -0.22 0.00 -0.52 0.00 0.00 52.55 50.99 3khw s ASP 611 Cb -0.43 -0.88 -0.14 0.00 -1.46 0.00 0.00 42.92 40.01 3khw s ASP 611 CO 0.31 -0.38 1.65 0.74 0.52 0.00 0.00 175.17 178.01 3khw h THR 612 N 6.51 1.10 -0.62 1.71 2.02 -1.98 -2.09 112.91 119.57 3khw h THR 612 Ca -0.14 -0.28 -0.07 0.00 0.77 0.00 0.00 66.41 66.69 3khw h THR 612 Cb 1.03 1.17 -0.03 0.00 -1.74 0.00 0.00 68.15 68.59 3khw h THR 612 CO 0.45 0.08 0.11 0.58 0.37 0.00 0.00 175.52 177.11 3khw h VAL 613 N -0.01 1.25 -0.73 3.16 2.07 -1.99 -1.72 116.25 118.28 3khw h VAL 613 Ca 0.02 -0.97 -0.05 0.00 0.82 0.00 0.00 66.70 66.52 3khw h VAL 613 Cb 0.10 0.66 -0.03 0.00 -1.52 0.00 0.00 31.29 30.50 3khw h VAL 613 CO -0.00 0.36 0.27 -0.61 0.02 0.00 0.00 177.57 177.61 3khw h GLN 614 N 0.94 1.11 0.09 1.57 5.75 -1.92 0.73 115.11 123.37 3khw h GLN 614 Ca 0.19 -0.22 -0.00 0.00 -0.15 0.00 0.00 58.65 58.47 3khw h GLN 614 Cb 0.40 -0.17 0.00 0.00 1.07 0.00 0.00 27.48 28.78 3khw h GLN 614 CO 0.01 0.93 -0.04 0.82 -2.65 0.00 0.00 178.83 177.89 3khw h ILE 615 N 1.06 1.00 -0.29 2.39 2.04 -0.98 -1.96 117.51 120.76 3khw h ILE 615 Ca 0.24 -0.28 0.02 0.00 1.00 0.00 0.00 64.86 65.83 3khw h ILE 615 Cb 0.25 1.18 -0.02 0.00 -0.74 0.00 0.00 36.82 37.49 3khw h ILE 615 CO -0.01 0.07 0.16 0.40 0.00 0.00 0.00 178.15 178.77 3khw h ILE 616 N -0.24 1.01 -0.14 -0.67 2.04 -1.11 0.29 117.51 118.69 3khw h ILE 616 Ca -0.01 -0.11 0.04 0.00 1.00 0.00 0.00 64.86 65.78 3khw h ILE 616 Cb 0.20 0.65 -0.05 0.00 -0.74 0.00 0.00 36.82 36.89 3khw h ILE 616 CO 0.02 0.06 -0.16 0.50 0.00 0.00 0.00 178.15 178.57 3khw h LYS 617 N 0.33 -0.19 0.00 2.37 3.64 -0.80 -3.10 116.57 118.83 3khw h LYS 617 Ca 0.12 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.51 3khw h LYS 617 Cb 0.02 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 31.88 3khw h LYS 617 CO -0.07 -0.12 -0.62 -0.07 -2.27 0.00 0.00 179.45 176.30 3khw h LEU 618 N -0.19 0.00 -0.58 5.20 3.38 -1.14 -3.41 115.31 118.57 3khw h LEU 618 Ca 0.10 -0.03 0.11 0.00 0.09 0.00 0.00 57.88 58.15 3khw h LEU 618 Cb 0.34 0.00 -0.09 0.00 0.09 0.00 0.00 40.66 41.00 3khw h LEU 618 CO -0.26 0.02 0.10 0.25 0.09 0.00 0.00 178.44 178.63 3khw h LEU 619 N 0.00 -0.05 -2.01 1.67 5.85 -0.86 -1.47 115.31 118.44 3khw h LEU 619 Ca 0.00 0.11 -0.02 0.00 0.84 0.00 0.00 57.88 58.81 3khw h LEU 619 Cb 0.95 0.17 -0.00 0.00 0.37 0.00 0.00 40.66 42.15 3khw h LEU 619 CO 0.00 -0.01 -0.10 -0.65 -0.34 0.00 0.00 178.44 177.34 3khw h PRO 620 N 0.22 0.00 0.00 5.25 0.11 -1.79 -0.68 132.00 135.12 3khw h PRO 620 Ca 0.30 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.41 3khw h PRO 620 Cb 0.45 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.56 3khw h PRO 620 CO -0.41 0.10 0.00 0.74 -0.21 0.00 0.00 178.00 178.22 3khw h PHE 621 N 0.00 0.00 0.00 0.65 0.04 -1.57 -2.86 116.94 113.20 3khw h PHE 621 Ca -0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 3khw h PHE 621 Cb 0.28 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.43 3khw h PHE 621 CO 0.00 0.00 0.00 0.00 -0.60 0.00 0.00 178.31 177.71 3khw n ALA 622 N -2.04 2.08 0.18 2.45 0.00 -0.26 -3.26 120.51 119.66 3khw n ALA 622 Ca -0.00 -0.07 0.05 0.00 0.00 0.00 0.00 53.44 53.42 3khw n ALA 622 Cb 0.24 -1.39 0.27 0.00 0.00 0.00 0.00 19.45 18.56 3khw n ALA 622 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3khw h ALA 623 N 2.76 0.91 -2.47 0.00 0.00 -1.63 -3.45 119.26 115.38 3khw h ALA 623 Ca 0.00 -0.37 -0.50 0.00 0.00 0.00 0.00 54.91 54.03 3khw h ALA 623 Cb 0.44 -0.07 0.09 0.00 0.00 0.00 0.00 17.79 18.25 3khw h ALA 623 CO 0.00 0.51 0.39 0.00 0.00 0.00 0.00 179.25 180.15 3khw s ALA 624 N -3.46 2.58 0.06 0.00 0.00 -1.26 -4.72 121.76 114.97 3khw s ALA 624 Ca 0.01 0.60 -0.33 0.00 0.00 0.00 0.00 51.96 52.23 3khw s ALA 624 Cb 0.10 -3.31 -0.13 0.00 0.00 0.00 0.00 23.12 19.78 3khw s ALA 624 CO 0.70 -1.05 1.73 -2.30 0.00 0.00 0.00 175.76 174.85 3khw n PRO 625 N -2.02 2.28 -2.62 0.00 -0.02 -1.26 -4.82 135.00 126.54 3khw n PRO 625 Ca 0.10 0.83 -0.36 0.00 -2.02 0.00 0.00 63.50 62.05 3khw n PRO 625 Cb 0.52 -2.65 -0.05 0.00 -0.02 0.00 0.00 33.50 31.30 3khw n PRO 625 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 3khw s PRO 626 N 2.38 4.24 -0.04 0.52 0.04 -1.26 -4.29 135.00 136.58 3khw s PRO 626 Ca 0.84 1.42 0.03 0.00 0.04 0.00 0.00 61.00 63.34 3khw s PRO 626 Cb -0.65 -2.53 0.00 0.00 0.04 0.00 0.00 34.50 31.37 3khw s PRO 626 CO 0.43 -0.06 -0.14 -2.00 0.04 0.00 0.00 177.00 175.27 3khw s GLU 627 N -2.53 1.44 0.50 4.56 2.12 -0.23 -4.86 118.70 119.70 3khw s GLU 627 Ca 0.57 -0.47 -0.19 0.00 0.36 0.00 0.00 54.97 55.24 3khw s GLU 627 Cb -0.20 -1.28 -0.08 0.00 0.26 0.00 0.00 34.13 32.84 3khw s GLU 627 CO 0.25 0.18 1.02 -0.65 -0.54 0.00 0.00 175.26 175.52 3khw s GLN 628 N 0.14 3.81 0.29 4.30 -1.52 -1.26 -4.00 119.66 121.41 3khw s GLN 628 Ca -0.04 1.25 -0.20 0.00 -1.95 0.00 0.00 55.36 54.42 3khw s GLN 628 Cb -0.11 -2.10 0.04 0.00 -0.22 0.00 0.00 33.01 30.62 3khw s GLN 628 CO 0.02 -0.41 0.79 -1.54 -0.25 0.00 0.00 175.29 173.90 3khw s SER 629 N -2.26 -0.15 0.01 5.90 1.04 -1.26 -4.99 113.70 111.98 3khw s SER 629 Ca 0.65 -0.75 0.23 0.00 0.48 0.00 0.00 55.95 56.57 3khw s SER 629 Cb -0.14 0.72 0.21 0.00 0.10 0.00 0.00 66.02 66.90 3khw s SER 629 CO 0.23 -1.37 1.20 -2.11 0.98 0.00 0.00 173.24 172.17 3khw n ARG 630 N -0.50 0.04 -2.63 4.02 0.00 -1.26 -5.01 116.66 111.32 3khw n ARG 630 Ca -0.06 0.00 -0.33 0.00 -0.00 0.00 0.00 57.85 57.47 3khw n ARG 630 Cb 0.60 -1.51 -0.05 0.00 -0.00 0.00 0.00 32.46 31.49 3khw n ARG 630 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.63 175.99 3khw s MET 631 N -3.02 4.10 -0.19 2.89 -1.94 -1.26 -5.05 119.30 114.83 3khw s MET 631 Ca 0.09 1.04 -0.12 0.00 -1.71 0.00 0.00 55.69 55.00 3khw s MET 631 Cb 0.17 -2.16 -0.05 0.00 2.01 0.00 0.00 34.83 34.80 3khw s MET 631 CO 0.77 -0.14 0.21 -0.65 -0.01 0.00 0.00 175.02 175.21 3khw s GLN 632 N -3.57 4.19 -0.22 2.03 -1.52 -1.26 -4.92 119.66 114.39 3khw s GLN 632 Ca 0.61 -0.09 -0.06 0.00 -1.95 0.00 0.00 55.36 53.87 3khw s GLN 632 Cb -0.09 -3.45 -0.03 0.00 -0.22 0.00 0.00 33.01 29.22 3khw s GLN 632 CO 0.21 0.21 0.04 -0.06 -0.25 0.00 0.00 175.29 175.45 3khw s PHE 633 N 0.59 3.08 -0.47 0.91 0.08 -1.26 -4.96 117.98 115.95 3khw s PHE 633 Ca 0.12 -0.38 0.24 0.00 0.12 0.00 0.00 56.93 57.02 3khw s PHE 633 Cb -0.12 -2.16 0.24 0.00 -0.57 0.00 0.00 43.02 40.41 3khw s PHE 633 CO 0.02 -0.26 1.28 0.66 -0.10 0.00 0.00 175.22 176.82 3khw h SER 634 N 7.78 0.00 -5.05 1.36 4.64 -1.96 -3.45 113.55 116.87 3khw h SER 634 Ca -0.37 -0.10 -0.10 0.00 -0.47 0.00 0.00 61.79 60.76 3khw h SER 634 Cb 1.18 0.00 -0.17 0.00 -0.31 0.00 0.00 62.40 63.09 3khw h SER 634 CO 0.60 0.05 -0.24 -0.94 -0.87 0.00 0.00 176.83 175.43 3khw s SER 635 N -4.92 -0.14 -0.12 4.97 1.04 -1.26 -1.06 113.70 112.21 3khw s SER 635 Ca 0.04 -0.15 0.01 0.00 0.48 0.00 0.00 55.95 56.34 3khw s SER 635 Cb 0.11 0.36 0.02 0.00 0.10 0.00 0.00 66.02 66.60 3khw s SER 635 CO 0.73 -0.60 -0.15 -0.76 0.98 0.00 0.00 173.24 173.45 3khw s LEU 636 N -1.97 1.71 0.17 2.42 1.43 0.32 -4.89 118.68 117.86 3khw s LEU 636 Ca -0.06 -0.45 -0.30 0.00 -1.03 0.00 0.00 54.13 52.29 3khw s LEU 636 Cb -0.01 -1.12 -0.07 0.00 0.03 0.00 0.00 46.19 45.01 3khw s LEU 636 CO -0.02 -0.01 0.95 -0.89 0.23 0.00 0.00 176.35 176.61 3khw s THR 637 N 1.14 4.30 0.03 5.49 2.01 -1.26 -0.64 115.64 126.70 3khw s THR 637 Ca -0.03 2.08 0.06 0.00 0.31 0.00 0.00 61.69 64.10 3khw s THR 637 Cb -0.14 -4.32 -0.02 0.00 0.01 0.00 0.00 72.50 68.02 3khw s THR 637 CO -0.04 0.40 -0.17 0.68 -0.69 0.00 0.00 174.62 174.80 3khw s VAL 638 N -0.56 1.33 -0.75 3.82 -7.23 -0.10 -4.42 120.40 112.48 3khw s VAL 638 Ca 0.44 -0.97 -0.21 0.00 -1.81 0.00 0.00 61.98 59.44 3khw s VAL 638 Cb -0.25 -1.16 0.09 0.00 0.56 0.00 0.00 36.38 35.63 3khw s VAL 638 CO 0.31 0.17 1.01 0.20 -0.31 0.00 0.00 175.10 176.48 3khw s ASN 639 N -0.92 6.33 0.00 4.85 0.01 0.15 -1.50 114.94 123.86 3khw s ASN 639 Ca 0.05 -1.39 0.00 0.00 -0.71 0.00 0.00 52.86 50.80 3khw s ASN 639 Cb -0.08 -2.41 0.00 0.00 0.41 0.00 0.00 41.25 39.18 3khw s ASN 639 CO 0.01 -1.29 0.00 0.52 -1.51 0.00 0.00 177.10 174.83 3khw n VAL 640 N 5.77 0.00 -2.19 1.60 0.31 -0.88 -4.85 118.33 118.09 3khw n VAL 640 Ca 0.06 0.00 -0.31 0.00 -0.01 0.00 0.00 64.34 64.08 3khw n VAL 640 Cb 0.47 -0.16 -0.05 0.00 -0.91 0.00 0.00 33.84 33.19 3khw n VAL 640 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 3khw s ARG 641 N 0.00 2.85 0.00 5.55 3.00 -1.26 -4.13 118.95 124.95 3khw s ARG 641 Ca 0.00 -0.90 0.00 0.00 0.00 0.00 0.00 55.73 54.83 3khw s ARG 641 Cb 0.00 -5.22 0.00 0.00 0.00 0.00 0.00 34.95 29.73 3khw s ARG 641 CO 0.00 -3.28 0.00 0.41 0.00 0.00 0.00 175.30 172.43 3khw n GLY 642 N 6.35 0.00 3.82 -3.53 0.00 -1.26 -4.68 105.19 105.89 3khw n GLY 642 Ca 0.42 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.38 3khw n GLY 642 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3khw s SER 643 N -0.06 -0.11 -0.18 1.61 0.15 -1.26 -5.13 113.70 108.72 3khw s SER 643 Ca 0.00 -0.73 -0.29 0.00 0.70 0.00 0.00 55.95 55.63 3khw s SER 643 Cb 0.00 0.66 -0.01 0.00 -1.71 0.00 0.00 66.02 64.96 3khw s SER 643 CO 0.00 -1.27 1.31 -0.83 1.20 0.00 0.00 173.24 173.65 3khw s GLY 644 N -3.06 1.57 0.05 9.45 0.00 -1.26 -2.07 107.32 111.99 3khw s GLY 644 Ca 0.15 0.43 0.05 0.00 0.00 0.00 0.00 44.72 45.34 3khw s GLY 644 CO 0.07 2.57 -0.07 1.08 0.00 0.00 0.00 173.10 176.75 3khw s LEU 645 N 3.77 3.16 -0.13 0.66 1.43 -0.56 -4.96 118.68 122.05 3khw s LEU 645 Ca 0.57 -0.23 0.01 0.00 -1.03 0.00 0.00 54.13 53.45 3khw s LEU 645 Cb -0.22 -1.87 -0.00 0.00 0.03 0.00 0.00 46.19 44.13 3khw s LEU 645 CO 0.18 0.23 -0.18 -0.13 0.23 0.00 0.00 176.35 176.69 3khw s ARG 646 N -1.79 3.19 -0.19 1.70 0.52 -1.26 -0.92 118.95 120.21 3khw s ARG 646 Ca 0.20 -0.78 -0.21 0.00 -0.52 0.00 0.00 55.73 54.42 3khw s ARG 646 Cb -0.11 -2.53 -0.03 0.00 0.52 0.00 0.00 34.95 32.81 3khw s ARG 646 CO 0.11 0.10 0.64 0.42 0.02 0.00 0.00 175.30 176.59 3khw s ILE 647 N 0.59 5.02 0.15 1.52 1.01 0.18 -4.73 121.20 124.94 3khw s ILE 647 Ca -0.10 1.22 -0.30 0.00 0.00 0.00 0.00 60.65 61.46 3khw s ILE 647 Cb -0.16 -3.96 -0.08 0.00 0.01 0.00 0.00 42.46 38.27 3khw s ILE 647 CO 0.03 0.12 1.26 -0.76 0.00 0.00 0.00 174.94 175.60 3khw s LEU 648 N 1.82 4.41 0.24 2.97 1.43 -1.26 -0.52 118.68 127.76 3khw s LEU 648 Ca 0.30 2.26 -0.05 0.00 -1.03 0.00 0.00 54.13 55.61 3khw s LEU 648 Cb -0.16 -3.60 0.26 0.00 0.03 0.00 0.00 46.19 42.72 3khw s LEU 648 CO 0.11 -0.49 1.77 0.58 0.23 0.00 0.00 176.35 178.55 3khw h VAL 649 N 3.99 1.25 -3.83 -1.59 2.07 -1.41 -3.40 116.25 113.33 3khw h VAL 649 Ca -0.44 -0.90 -0.64 0.00 0.82 0.00 0.00 66.70 65.54 3khw h VAL 649 Cb 1.21 0.59 -0.19 0.00 -1.52 0.00 0.00 31.29 31.39 3khw h VAL 649 CO 0.79 0.34 -0.55 -0.60 0.02 0.00 0.00 177.57 177.57 3khw s ARG 650 N -5.27 3.86 2.09 1.57 3.52 -1.26 -4.94 118.95 118.52 3khw s ARG 650 Ca -0.11 -0.37 0.00 0.00 -0.13 0.00 0.00 55.73 55.12 3khw s ARG 650 Cb 0.15 -3.57 0.00 0.00 -1.56 0.00 0.00 34.95 29.97 3khw s ARG 650 CO 0.82 -0.19 0.00 0.41 -0.81 0.00 0.00 175.30 175.54 3khw n GLY 651 N 5.02 -1.21 3.90 8.12 0.00 -1.26 -4.92 105.19 114.83 3khw n GLY 651 Ca -0.15 -1.25 -0.28 0.00 0.00 0.00 0.00 46.02 44.34 3khw n GLY 651 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3khw s ASN 652 N -4.00 6.27 0.19 1.61 0.01 -1.26 -4.75 114.94 113.00 3khw s ASN 652 Ca 0.00 1.02 -0.10 0.00 -0.71 0.00 0.00 52.86 53.07 3khw s ASN 652 Cb 0.00 -2.29 -0.01 0.00 0.41 0.00 0.00 41.25 39.37 3khw s ASN 652 CO 0.00 -0.62 0.34 -0.94 -1.51 0.00 0.00 177.10 174.37 3khw s SER 653 N -4.06 -0.01 0.33 -1.22 1.04 0.95 -4.80 113.70 105.92 3khw s SER 653 Ca 0.49 -0.87 0.08 0.00 0.48 0.00 0.00 55.95 56.13 3khw s SER 653 Cb -0.10 0.48 0.79 0.00 0.10 0.00 0.00 66.02 67.29 3khw s SER 653 CO 0.46 -0.96 1.82 -0.65 0.98 0.00 0.00 173.24 174.89 3khw h PRO 654 N 2.45 0.70 -0.27 4.02 0.11 -1.98 -2.11 132.00 134.92 3khw h PRO 654 Ca -0.30 -0.04 -0.14 0.00 0.11 0.00 0.00 66.00 65.62 3khw h PRO 654 Cb 1.24 -0.16 -0.00 0.00 0.11 0.00 0.00 31.00 32.19 3khw h PRO 654 CO 0.45 0.46 -0.38 0.28 -0.21 0.00 0.00 178.00 178.60 3khw h VAL 655 N 0.72 1.30 -3.50 3.15 2.07 -1.92 -3.35 116.25 114.72 3khw h VAL 655 Ca 0.52 -1.57 -0.58 0.00 0.82 0.00 0.00 66.70 65.89 3khw h VAL 655 Cb 0.85 1.66 -0.39 0.00 -1.52 0.00 0.00 31.29 31.89 3khw h VAL 655 CO -0.28 0.50 -0.78 0.12 0.02 0.00 0.00 177.57 177.15 3khw s PHE 656 N -4.23 1.91 -0.29 1.57 5.36 -0.79 -0.95 117.98 120.57 3khw s PHE 656 Ca -0.12 -1.46 -0.02 0.00 -0.96 0.00 0.00 56.93 54.38 3khw s PHE 656 Cb 0.09 -1.40 0.09 0.00 -0.34 0.00 0.00 43.02 41.46 3khw s PHE 656 CO 0.85 -0.72 0.09 1.21 -1.46 0.00 0.00 175.22 175.19 3khw s ASN 657 N 1.56 3.75 -0.18 6.13 2.47 -0.25 -0.04 114.94 128.38 3khw s ASN 657 Ca -0.04 -1.43 -0.14 0.00 0.42 0.00 0.00 52.86 51.68 3khw s ASN 657 Cb -0.18 -0.72 -0.05 0.00 -1.45 0.00 0.00 41.25 38.85 3khw s ASN 657 CO -0.07 -0.40 0.29 -0.47 -3.72 0.00 0.00 177.10 172.72 3khw s TYR 658 N 1.75 3.43 -0.39 0.43 5.04 -1.26 -0.69 117.35 125.66 3khw s TYR 658 Ca 0.08 0.55 -0.12 0.00 -2.44 0.00 0.00 57.07 55.13 3khw s TYR 658 Cb -0.17 -2.36 0.03 0.00 0.35 0.00 0.00 41.96 39.82 3khw s TYR 658 CO -0.25 0.18 0.25 1.21 -1.34 0.00 0.00 175.55 175.60 3khw s ASN 659 N 0.62 5.86 0.35 4.32 3.84 -0.43 -4.95 114.94 124.54 3khw s ASN 659 Ca 0.16 -1.02 0.13 0.00 0.21 0.00 0.00 52.86 52.34 3khw s ASN 659 Cb -0.13 -2.07 0.63 0.00 -0.55 0.00 0.00 41.25 39.13 3khw s ASN 659 CO 0.04 -0.43 1.76 0.07 -2.79 0.00 0.00 177.10 175.75 3khw h LYS 660 N 8.51 0.00 -0.39 0.43 5.09 -1.95 0.26 116.57 128.52 3khw h LYS 660 Ca -0.26 0.00 -0.11 0.00 0.09 0.00 0.00 60.65 60.37 3khw h LYS 660 Cb 1.11 0.00 -0.01 0.00 0.10 0.00 0.00 32.23 33.43 3khw h LYS 660 CO 0.70 0.44 -0.18 0.00 -2.09 0.00 0.00 179.45 178.32 3khw h ALA 661 N 1.56 0.54 0.00 0.07 0.00 -1.97 -3.30 119.26 116.16 3khw h ALA 661 Ca -0.00 -0.36 0.00 0.00 0.00 0.00 0.00 54.91 54.55 3khw h ALA 661 Cb 0.81 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.47 3khw h ALA 661 CO 0.06 0.49 -1.16 0.25 0.00 0.00 0.00 179.25 178.88 3khw n THR 662 N -4.26 0.02 -1.41 0.00 -2.24 -1.18 -4.97 114.28 100.25 3khw n THR 662 Ca -0.02 -0.13 -0.14 0.00 -2.27 0.00 0.00 64.05 61.49 3khw n THR 662 Cb 0.42 0.64 -0.06 0.00 -2.10 0.00 0.00 70.33 69.23 3khw n THR 662 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3khw n LYS 663 N -1.71 -1.31 -4.16 -0.78 4.01 0.92 -4.97 118.16 110.16 3khw n LYS 663 Ca 0.02 0.98 -0.32 0.00 -0.51 0.00 0.00 58.31 58.49 3khw n LYS 663 Cb 0.39 -5.23 -0.08 0.00 -0.51 0.00 0.00 35.03 29.60 3khw n LYS 663 CO 0.00 0.00 0.00 1.03 -1.11 0.00 0.00 177.40 177.32 3khw s ARG 664 N -3.14 2.87 -0.08 1.97 0.52 -1.17 -1.16 118.95 118.77 3khw s ARG 664 Ca 0.00 -0.61 -0.14 0.00 -0.52 0.00 0.00 55.73 54.45 3khw s ARG 664 Cb 0.00 -2.73 -0.05 0.00 0.52 0.00 0.00 34.95 32.69 3khw s ARG 664 CO 0.00 0.61 0.36 -1.17 0.02 0.00 0.00 175.30 175.12 3khw s LEU 665 N -1.88 4.36 -0.12 2.53 2.96 -0.71 -1.31 118.68 124.51 3khw s LEU 665 Ca 0.23 0.75 0.03 0.00 -0.22 0.00 0.00 54.13 54.93 3khw s LEU 665 Cb -0.12 -2.50 0.00 0.00 0.50 0.00 0.00 46.19 44.08 3khw s LEU 665 CO 0.15 0.20 -0.22 -0.89 -1.32 0.00 0.00 176.35 174.28 3khw s THR 666 N -0.29 2.19 -0.14 3.68 2.01 0.13 -0.28 115.64 122.95 3khw s THR 666 Ca 0.21 -0.96 0.01 0.00 0.31 0.00 0.00 61.69 61.26 3khw s THR 666 Cb -0.15 -1.86 0.02 0.00 0.01 0.00 0.00 72.50 70.52 3khw s THR 666 CO 0.09 0.55 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.73 3khw s VAL 667 N 0.56 1.58 -1.49 3.82 1.01 0.10 -1.09 120.40 124.89 3khw s VAL 667 Ca -0.13 -0.65 -0.02 0.00 0.00 0.00 0.00 61.98 61.19 3khw s VAL 667 Cb -0.17 -1.47 0.02 0.00 0.00 0.00 0.00 36.38 34.75 3khw s VAL 667 CO 0.04 0.46 0.30 0.18 0.00 0.00 0.00 175.10 176.08 3khw n LEU 668 N 4.67 -1.72 -0.46 3.92 4.77 -0.12 -1.20 117.00 126.86 3khw n LEU 668 Ca -0.17 -1.11 -0.06 0.00 -0.03 0.00 0.00 56.01 54.64 3khw n LEU 668 Cb 0.50 -1.98 -0.03 0.00 -2.33 0.00 0.00 43.42 39.58 3khw n LEU 668 CO 0.22 0.43 -0.06 0.61 -1.33 0.00 0.00 177.39 177.26 3khw n GLY 669 N -2.13 0.82 3.18 -0.72 0.00 -1.26 -4.99 105.19 100.08 3khw n GLY 669 Ca -0.28 -0.48 -0.21 0.00 0.00 0.00 0.00 46.02 45.05 3khw n GLY 669 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3khw s LYS 670 N -2.17 0.98 0.08 1.61 -0.14 -0.34 -5.12 119.74 114.64 3khw s LYS 670 Ca 0.00 -0.89 -0.30 0.00 -1.36 0.00 0.00 55.97 53.41 3khw s LYS 670 Cb 0.00 -1.04 -0.06 0.00 -1.68 0.00 0.00 37.83 35.05 3khw s LYS 670 CO 0.00 0.25 1.17 0.34 -0.76 0.00 0.00 175.35 176.35 3khw s ASP 671 N -1.43 7.12 0.00 2.83 2.15 -1.26 0.01 116.67 126.09 3khw s ASP 671 Ca 0.02 2.01 0.10 0.00 0.43 0.00 0.00 52.55 55.11 3khw s ASP 671 Cb -0.09 -2.58 0.14 0.00 -0.30 0.00 0.00 42.92 40.09 3khw s ASP 671 CO 0.02 -0.43 0.94 0.00 -0.17 0.00 0.00 175.17 175.53 3khw n ALA 672 N 3.70 2.39 0.00 3.66 0.00 0.61 -4.87 120.51 126.01 3khw n ALA 672 Ca 0.08 -0.74 0.00 0.00 0.00 0.00 0.00 53.44 52.78 3khw n ALA 672 Cb 0.47 -0.36 0.00 0.00 0.00 0.00 0.00 19.45 19.55 3khw n ALA 672 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3khw n GLY 673 N 0.54 1.63 3.80 0.00 0.00 -1.24 -4.29 105.19 105.63 3khw n GLY 673 Ca 0.07 -2.14 -0.38 0.00 0.00 0.00 0.00 46.02 43.57 3khw n GLY 673 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3khw s ALA 674 N -1.67 3.48 -0.08 4.61 0.00 -1.26 -1.74 121.76 125.09 3khw s ALA 674 Ca 0.00 0.18 -0.08 0.00 0.00 0.00 0.00 51.96 52.06 3khw s ALA 674 Cb 0.00 -2.80 -0.04 0.00 0.00 0.00 0.00 23.12 20.27 3khw s ALA 674 CO 0.00 0.34 0.20 -0.51 0.00 0.00 0.00 175.76 175.79 3khw s LEU 675 N -1.50 4.40 0.03 0.00 1.43 -0.31 -4.98 118.68 117.75 3khw s LEU 675 Ca 0.37 0.55 -0.04 0.00 -1.03 0.00 0.00 54.13 53.98 3khw s LEU 675 Cb -0.19 -2.24 -0.04 0.00 0.03 0.00 0.00 46.19 43.74 3khw s LEU 675 CO 0.22 0.37 0.25 0.42 0.23 0.00 0.00 176.35 177.84 3khw s THR 676 N -1.08 5.34 0.02 5.49 -4.23 -1.26 -4.91 115.64 115.01 3khw s THR 676 Ca 0.18 -0.05 -0.34 0.00 -1.18 0.00 0.00 61.69 60.30 3khw s THR 676 Cb -0.13 -3.58 -0.13 0.00 1.34 0.00 0.00 72.50 70.00 3khw s THR 676 CO 0.07 0.27 1.73 -1.84 -0.54 0.00 0.00 174.62 174.31 3khw n GLU 677 N 0.78 2.11 -3.94 3.99 0.00 -1.26 -4.98 120.64 117.33 3khw n GLU 677 Ca -0.09 0.77 -0.35 0.00 0.00 0.00 0.00 57.16 57.49 3khw n GLU 677 Cb 0.52 -2.57 -0.14 0.00 0.00 0.00 0.00 31.44 29.25 3khw n GLU 677 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.13 177.47 3khw s ASP 678 N 2.57 4.39 0.66 -1.84 -1.08 -1.26 -5.00 116.67 115.12 3khw s ASP 678 Ca 0.87 -0.36 0.40 0.00 -0.52 0.00 0.00 52.55 52.94 3khw s ASP 678 Cb -0.70 -1.75 2.19 0.00 -1.46 0.00 0.00 42.92 41.20 3khw s ASP 678 CO 0.46 -0.01 2.25 1.55 0.52 0.00 0.00 175.17 179.94 3khw h PRO 679 N 8.02 0.00 0.00 4.34 0.13 -2.05 -1.26 132.00 141.18 3khw h PRO 679 Ca -0.40 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.73 3khw h PRO 679 Cb 1.16 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.29 3khw h PRO 679 CO 0.60 0.00 0.00 -0.25 -0.23 0.00 0.00 178.00 178.12 3khw n ASP 680 N -3.09 0.04 -4.68 1.44 8.00 -1.26 -4.89 116.55 112.11 3khw n ASP 680 Ca -0.03 0.51 -0.45 0.00 0.71 0.00 0.00 54.79 55.53 3khw n ASP 680 Cb 0.16 -0.52 -0.04 0.00 -0.02 0.00 0.00 41.12 40.70 3khw n ASP 680 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 3khw n GLU 681 N -1.54 2.31 -1.87 -1.24 4.07 -0.48 -4.45 120.64 117.44 3khw n GLU 681 Ca 0.06 0.84 -0.42 0.00 -0.06 0.00 0.00 57.16 57.58 3khw n GLU 681 Cb 0.29 -2.65 -0.02 0.00 -0.06 0.00 0.00 31.44 29.01 3khw n GLU 681 CO 0.00 0.00 0.00 0.20 -0.06 0.00 0.00 177.13 177.27 3khw s GLY 682 N 1.72 2.08 0.00 8.31 0.00 0.12 -4.91 107.32 114.63 3khw s GLY 682 Ca 0.81 1.47 0.05 0.00 0.00 0.00 0.00 44.72 47.05 3khw s GLY 682 CO 0.39 2.49 0.61 -1.30 0.00 0.00 0.00 173.10 175.29 3khw n THR 683 N 2.50 0.00 0.62 0.90 -2.24 -1.26 -4.74 114.28 110.06 3khw n THR 683 Ca 0.09 -0.49 0.13 0.00 -2.27 0.00 0.00 64.05 61.50 3khw n THR 683 Cb 0.38 1.09 0.38 0.00 -2.10 0.00 0.00 70.33 70.08 3khw n THR 683 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 3khw n SER 684 N 0.14 0.81 0.00 3.42 3.41 -1.26 -4.93 113.62 115.21 3khw n SER 684 Ca 0.03 0.53 0.00 0.00 -0.26 0.00 0.00 58.87 59.17 3khw n SER 684 Cb 0.11 -0.70 0.00 0.00 -0.26 0.00 0.00 64.21 63.36 3khw n SER 684 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3khw n GLY 685 N 1.31 1.14 3.69 5.00 0.00 -1.26 -5.01 105.19 110.06 3khw n GLY 685 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 3khw n GLY 685 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3khw s VAL 686 N -3.58 4.51 -0.31 1.61 1.01 -1.26 -4.35 120.40 118.03 3khw s VAL 686 Ca 0.00 1.81 -0.08 0.00 0.00 0.00 0.00 61.98 63.71 3khw s VAL 686 Cb 0.00 -4.16 0.01 0.00 0.00 0.00 0.00 36.38 32.23 3khw s VAL 686 CO 0.00 -0.00 0.12 -1.61 0.00 0.00 0.00 175.10 173.60 3khw s GLU 687 N 2.15 3.07 0.00 2.72 2.02 0.38 -4.87 118.70 124.17 3khw s GLU 687 Ca 0.52 -0.89 0.23 0.00 0.02 0.00 0.00 54.97 54.85 3khw s GLU 687 Cb -0.21 -3.48 0.08 0.00 0.10 0.00 0.00 34.13 30.62 3khw s GLU 687 CO 0.20 -0.50 1.12 -1.13 0.02 0.00 0.00 175.26 174.97 3khw n SER 688 N 4.91 0.97 -2.43 -0.19 3.41 -1.26 -1.34 113.62 117.68 3khw n SER 688 Ca -0.14 -0.83 -0.19 0.00 -0.26 0.00 0.00 58.87 57.46 3khw n SER 688 Cb 0.48 0.66 0.02 0.00 -0.26 0.00 0.00 64.21 65.10 3khw n SER 688 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3khw n ALA 689 N -1.27 4.37 -0.00 7.33 0.00 -1.26 -4.26 120.51 125.42 3khw n ALA 689 Ca 0.06 -3.71 -0.00 0.00 0.00 0.00 0.00 53.44 49.78 3khw n ALA 689 Cb 0.35 -0.60 -0.00 0.00 0.00 0.00 0.00 19.45 19.19 3khw n ALA 689 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3khw n VAL 690 N -0.48 0.03 -4.78 0.00 0.31 -1.26 -4.92 118.33 107.22 3khw n VAL 690 Ca 0.30 -0.01 -0.33 0.00 -0.01 0.00 0.00 64.34 64.29 3khw n VAL 690 Cb 0.80 -1.44 -0.13 0.00 -0.91 0.00 0.00 33.84 32.16 3khw n VAL 690 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 3khw s LEU 691 N -5.96 2.89 -0.29 7.52 1.43 -1.26 -4.92 118.68 118.09 3khw s LEU 691 Ca -0.01 -0.15 -0.29 0.00 -1.03 0.00 0.00 54.13 52.65 3khw s LEU 691 Cb 0.00 -1.61 -0.01 0.00 0.03 0.00 0.00 46.19 44.60 3khw s LEU 691 CO 0.01 0.33 1.46 -0.60 0.23 0.00 0.00 176.35 177.78 3khw s ARG 692 N -0.61 3.79 0.00 1.70 3.52 -1.26 -3.08 118.95 123.00 3khw s ARG 692 Ca 0.09 1.36 0.00 0.00 -0.13 0.00 0.00 55.73 57.05 3khw s ARG 692 Cb -0.11 -3.98 0.00 0.00 -1.56 0.00 0.00 34.95 29.30 3khw s ARG 692 CO 0.01 -1.29 0.00 0.41 -0.81 0.00 0.00 175.30 173.62 3khw n GLY 693 N 4.62 0.77 3.05 8.12 0.00 -1.26 -5.04 105.19 115.45 3khw n GLY 693 Ca 0.17 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.08 3khw n GLY 693 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3khw s PHE 694 N -2.23 0.56 -0.11 1.61 0.08 -1.18 -1.25 117.98 115.46 3khw s PHE 694 Ca 0.00 -0.56 -0.02 0.00 0.12 0.00 0.00 56.93 56.47 3khw s PHE 694 Cb 0.00 -0.35 -0.03 0.00 -0.57 0.00 0.00 43.02 42.07 3khw s PHE 694 CO 0.00 -0.13 -0.02 -0.51 -0.10 0.00 0.00 175.22 174.46 3khw s LEU 695 N -1.70 3.41 -0.16 -0.37 1.43 0.10 -4.43 118.68 116.97 3khw s LEU 695 Ca -0.10 0.03 -0.25 0.00 -1.03 0.00 0.00 54.13 52.78 3khw s LEU 695 Cb -0.08 -1.79 -0.02 0.00 0.03 0.00 0.00 46.19 44.33 3khw s LEU 695 CO -0.01 0.31 0.83 -0.63 0.23 0.00 0.00 176.35 177.08 3khw s ILE 696 N -0.45 4.89 -0.10 -0.59 1.01 -0.45 -0.16 121.20 125.34 3khw s ILE 696 Ca 0.08 1.65 0.15 0.00 0.00 0.00 0.00 60.65 62.52 3khw s ILE 696 Cb -0.12 -4.14 -0.22 0.00 0.01 0.00 0.00 42.46 37.98 3khw s ILE 696 CO 0.02 0.04 0.51 0.18 0.00 0.00 0.00 174.94 175.70 3khw n LEU 697 N 5.11 0.59 0.00 2.97 4.77 0.38 -0.47 117.00 130.35 3khw n LEU 697 Ca 0.04 0.28 0.00 0.00 -0.03 0.00 0.00 56.01 56.30 3khw n LEU 697 Cb 0.49 0.24 0.00 0.00 -2.33 0.00 0.00 43.42 41.82 3khw n LEU 697 CO 0.48 0.36 0.00 0.61 -1.33 0.00 0.00 177.39 177.52 3khw n GLY 698 N 1.57 0.20 3.69 -0.72 0.00 -1.23 -4.37 105.19 104.33 3khw n GLY 698 Ca -0.20 -1.31 -0.35 0.00 0.00 0.00 0.00 46.02 44.16 3khw n GLY 698 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3khw n LYS 699 N 0.00 0.56 -1.55 1.61 5.02 -1.26 -1.13 118.16 121.41 3khw n LYS 699 Ca 0.00 0.26 -0.50 0.00 -2.02 0.00 0.00 58.31 56.05 3khw n LYS 699 Cb 0.00 -2.42 -0.04 0.00 -0.02 0.00 0.00 35.03 32.54 3khw n LYS 699 CO 0.00 0.00 0.00 -1.91 -0.52 0.00 0.00 177.40 174.97 3khw n GLU 700 N -2.51 0.90 -3.96 1.97 2.13 -1.13 -3.53 120.64 114.51 3khw n GLU 700 Ca 0.14 0.32 -0.31 0.00 0.66 0.00 0.00 57.16 57.98 3khw n GLU 700 Cb 0.49 -1.77 -0.15 0.00 0.27 0.00 0.00 31.44 30.28 3khw n GLU 700 CO 0.00 0.00 0.00 0.34 -0.41 0.00 0.00 177.13 177.06 3khw s ASP 701 N -0.11 3.99 0.62 4.31 -1.08 -1.26 -4.89 116.67 118.25 3khw s ASP 701 Ca 0.74 -1.26 0.32 0.00 -0.52 0.00 0.00 52.55 51.83 3khw s ASP 701 Cb -0.91 -1.25 1.79 0.00 -1.46 0.00 0.00 42.92 41.09 3khw s ASP 701 CO 0.53 -0.24 2.09 0.11 0.52 0.00 0.00 175.17 178.19 3khw h LYS 702 N 7.92 0.00 -0.84 4.34 1.57 -1.93 -1.93 116.57 125.70 3khw h LYS 702 Ca -0.17 0.00 0.13 0.00 -1.87 0.00 0.00 60.65 58.74 3khw h LYS 702 Cb 1.06 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 33.28 3khw h LYS 702 CO 0.43 0.00 0.44 -0.09 -0.57 0.00 0.00 179.45 179.66 3khw h ARG 703 N 0.00 0.64 -0.27 3.15 2.43 -2.02 -2.45 114.38 115.86 3khw h ARG 703 Ca 0.06 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.19 3khw h ARG 703 Cb 0.49 -0.14 0.00 0.00 -0.42 0.00 0.00 29.97 29.90 3khw h ARG 703 CO -0.00 0.42 0.00 0.66 -1.51 0.00 0.00 179.97 179.54 3khw n TYR 704 N -4.84 0.29 -0.59 2.20 4.01 -0.72 -5.00 117.16 112.50 3khw n TYR 704 Ca 0.16 -0.14 0.00 0.00 -0.16 0.00 0.00 57.90 57.76 3khw n TYR 704 Cb 0.40 -0.02 0.00 0.00 -0.31 0.00 0.00 39.34 39.41 3khw n TYR 704 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3khw n GLY 705 N 0.75 -2.61 3.80 2.72 0.00 -0.92 -4.32 105.19 104.61 3khw n GLY 705 Ca 0.07 -1.94 -0.33 0.00 0.00 0.00 0.00 46.02 43.82 3khw n GLY 705 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3khw s PRO 706 N -0.39 3.42 0.28 1.61 0.04 -1.26 -4.57 135.00 134.13 3khw s PRO 706 Ca 0.00 1.20 -0.29 0.00 0.04 0.00 0.00 61.00 61.95 3khw s PRO 706 Cb 0.00 -2.05 -0.10 0.00 0.04 0.00 0.00 34.50 32.40 3khw s PRO 706 CO 0.00 -0.73 1.16 0.00 0.04 0.00 0.00 177.00 177.47 3khw s ALA 707 N -2.41 3.43 0.37 8.56 0.00 -1.26 -4.64 121.76 125.81 3khw s ALA 707 Ca 0.64 0.98 -0.07 0.00 0.00 0.00 0.00 51.96 53.51 3khw s ALA 707 Cb -0.16 -3.37 -0.05 0.00 0.00 0.00 0.00 23.12 19.54 3khw s ALA 707 CO 0.35 -0.29 0.68 -0.51 0.00 0.00 0.00 175.76 175.98 3khw s LEU 708 N -1.38 3.89 0.59 0.00 1.43 0.58 -4.82 118.68 118.98 3khw s LEU 708 Ca 0.46 0.89 -0.07 0.00 -1.03 0.00 0.00 54.13 54.38 3khw s LEU 708 Cb -0.34 -3.76 -0.00 0.00 0.03 0.00 0.00 46.19 42.12 3khw s LEU 708 CO 0.43 -0.35 0.93 -0.94 0.23 0.00 0.00 176.35 176.65 3khw s SER 709 N -3.38 5.75 0.52 2.29 1.04 -1.26 -0.09 113.70 118.57 3khw s SER 709 Ca 0.47 0.90 0.30 0.00 0.48 0.00 0.00 55.95 58.10 3khw s SER 709 Cb -0.10 -1.92 1.44 0.00 0.10 0.00 0.00 66.02 65.54 3khw s SER 709 CO 0.33 -1.01 1.87 0.40 0.98 0.00 0.00 173.24 175.82 3khw h ILE 710 N -0.20 0.54 -0.26 -1.02 1.08 -1.97 -1.68 117.51 114.00 3khw h ILE 710 Ca -0.45 -0.02 0.00 0.00 -0.39 0.00 0.00 64.86 64.00 3khw h ILE 710 Cb 1.24 0.49 0.00 0.00 -3.07 0.00 0.00 36.82 35.47 3khw h ILE 710 CO 0.62 0.01 0.00 0.59 -0.69 0.00 0.00 178.15 178.68 3khw n ASN 711 N -4.29 1.89 -0.16 1.72 4.13 -1.26 -4.00 115.26 113.29 3khw n ASN 711 Ca 0.20 -1.83 0.07 0.00 1.68 0.00 0.00 54.58 54.70 3khw n ASN 711 Cb 0.97 -0.17 0.12 0.00 -1.54 0.00 0.00 39.78 39.16 3khw n ASN 711 CO 0.00 0.00 0.00 -0.62 0.28 0.00 0.00 177.26 176.92 3khw n GLU 712 N 0.49 1.94 0.00 3.52 1.02 -0.63 -4.69 120.64 122.29 3khw n GLU 712 Ca 0.15 -2.31 0.11 0.00 -0.02 0.00 0.00 57.16 55.09 3khw n GLU 712 Cb 0.34 -1.40 0.08 0.00 -0.02 0.00 0.00 31.44 30.44 3khw n GLU 712 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 3khw n LEU 713 N -1.03 1.09 0.02 -4.62 4.77 -1.25 -4.47 117.00 111.50 3khw n LEU 713 Ca 0.12 -0.39 0.12 0.00 -0.03 0.00 0.00 56.01 55.83 3khw n LEU 713 Cb 0.56 -0.08 0.51 0.00 -2.33 0.00 0.00 43.42 42.07 3khw n LEU 713 CO 0.02 0.24 0.89 -1.54 -1.33 0.00 0.00 177.39 175.67 3khw n SER 714 N -1.05 0.13 -0.32 -1.43 3.41 -1.26 -2.29 113.62 110.80 3khw n SER 714 Ca 0.07 0.52 0.12 0.00 -0.26 0.00 0.00 58.87 59.32 3khw n SER 714 Cb 0.36 -0.55 0.20 0.00 -0.26 0.00 0.00 64.21 63.96 3khw n SER 714 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 3khw n ASN 715 N -1.63 1.39 -4.76 4.04 4.13 -1.26 -4.93 115.26 112.25 3khw n ASN 715 Ca 0.06 -1.11 -0.41 0.00 1.68 0.00 0.00 54.58 54.79 3khw n ASN 715 Cb 0.30 0.32 -0.02 0.00 -1.54 0.00 0.00 39.78 38.85 3khw n ASN 715 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 3khw s LEU 716 N -2.54 4.36 0.60 3.41 1.43 -0.97 -4.99 118.68 119.98 3khw s LEU 716 Ca 0.20 2.83 -0.14 0.00 -1.03 0.00 0.00 54.13 56.00 3khw s LEU 716 Cb 0.19 -3.64 -0.04 0.00 0.03 0.00 0.00 46.19 42.73 3khw s LEU 716 CO 0.57 -0.79 1.04 0.00 0.23 0.00 0.00 176.35 177.40 3khw s ALA 717 N -0.32 2.86 -0.04 4.21 0.00 -1.26 -4.96 121.76 122.26 3khw s ALA 717 Ca 0.58 0.20 -0.37 0.00 0.00 0.00 0.00 51.96 52.38 3khw s ALA 717 Cb -0.44 -3.17 -0.15 0.00 0.00 0.00 0.00 23.12 19.35 3khw s ALA 717 CO 0.49 -0.73 1.58 1.63 0.00 0.00 0.00 175.76 178.73 3khw n LYS 718 N -2.25 1.47 -0.46 0.00 5.02 -1.26 -1.63 118.16 119.05 3khw n LYS 718 Ca 0.08 0.53 0.00 0.00 -2.02 0.00 0.00 58.31 56.90 3khw n LYS 718 Cb 0.53 -2.24 0.00 0.00 -0.02 0.00 0.00 35.03 33.30 3khw n LYS 718 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3khw n GLY 719 N 3.45 1.30 3.77 0.72 0.00 0.13 -4.89 105.19 109.66 3khw n GLY 719 Ca 0.21 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.86 3khw n GLY 719 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3khw s GLU 720 N -0.29 4.63 0.04 1.61 2.12 -0.65 -4.75 118.70 121.41 3khw s GLU 720 Ca 0.00 1.37 0.01 0.00 0.36 0.00 0.00 54.97 56.70 3khw s GLU 720 Cb 0.00 -2.89 -0.04 0.00 0.26 0.00 0.00 34.13 31.46 3khw s GLU 720 CO 0.00 0.32 0.12 0.15 -0.54 0.00 0.00 175.26 175.31 3khw s LYS 721 N -1.89 3.12 0.12 4.30 1.02 -1.26 -1.98 119.74 123.17 3khw s LYS 721 Ca 0.48 -0.53 -0.17 0.00 0.02 0.00 0.00 55.97 55.78 3khw s LYS 721 Cb -0.20 -2.88 0.04 0.00 -0.52 0.00 0.00 37.83 34.27 3khw s LYS 721 CO 0.25 0.61 0.41 0.00 -0.92 0.00 0.00 175.35 175.71 3khw s ALA 722 N -1.34 -0.97 0.17 5.17 0.00 -0.76 -4.97 121.76 119.05 3khw s ALA 722 Ca 0.28 -0.00 -0.21 0.00 0.00 0.00 0.00 51.96 52.03 3khw s ALA 722 Cb -0.12 0.69 -0.08 0.00 0.00 0.00 0.00 23.12 23.60 3khw s ALA 722 CO 0.20 -0.64 0.69 -0.80 0.00 0.00 0.00 175.76 175.22 3khw s ASN 723 N -2.76 7.15 -0.02 0.00 0.01 -1.26 -0.28 114.94 117.79 3khw s ASN 723 Ca 0.02 1.43 0.01 0.00 -0.71 0.00 0.00 52.86 53.62 3khw s ASN 723 Cb 0.02 -2.42 0.01 0.00 0.41 0.00 0.00 41.25 39.26 3khw s ASN 723 CO -0.12 0.15 -0.04 -0.69 -1.51 0.00 0.00 177.10 174.90 3khw s VAL 724 N -1.31 0.37 -0.91 1.60 1.01 0.95 -0.31 120.40 121.81 3khw s VAL 724 Ca 0.37 -0.13 -0.24 0.00 0.00 0.00 0.00 61.98 61.98 3khw s VAL 724 Cb -0.19 -0.36 0.04 0.00 0.00 0.00 0.00 36.38 35.86 3khw s VAL 724 CO 0.22 0.14 1.44 -0.76 0.00 0.00 0.00 175.10 176.14 3khw s LEU 725 N 0.32 3.37 0.23 3.92 1.43 0.87 -1.25 118.68 127.57 3khw s LEU 725 Ca -0.03 -1.03 0.20 0.00 -1.03 0.00 0.00 54.13 52.23 3khw s LEU 725 Cb -0.07 -2.56 0.05 0.00 0.03 0.00 0.00 46.19 43.64 3khw s LEU 725 CO -0.00 -1.72 1.19 -0.29 0.23 0.00 0.00 176.35 175.76 3khw h ILE 726 N 6.59 0.30 0.00 -0.59 6.09 -1.54 -3.38 117.51 124.98 3khw h ILE 726 Ca 0.03 -1.50 0.00 0.00 -1.37 0.00 0.00 64.86 62.02 3khw h ILE 726 Cb 1.03 1.93 0.00 0.00 0.47 0.00 0.00 36.82 40.25 3khw h ILE 726 CO 1.36 0.17 0.00 0.61 -3.07 0.00 0.00 178.15 177.23 3khw n GLY 727 N 1.23 3.93 2.56 8.18 0.00 -1.21 -5.00 105.19 114.87 3khw n GLY 727 Ca -0.01 -0.78 -0.19 0.00 0.00 0.00 0.00 46.02 45.03 3khw n GLY 727 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3khw n GLN 728 N -1.33 -2.44 -0.69 1.61 0.00 -1.26 0.22 117.38 113.50 3khw n GLN 728 Ca 0.00 0.87 0.00 0.00 0.00 0.00 0.00 57.00 57.87 3khw n GLN 728 Cb 0.00 -5.56 0.00 0.00 0.00 0.00 0.00 30.24 24.68 3khw n GLN 728 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 3khw n GLY 729 N -1.06 1.06 3.66 2.61 0.00 -1.26 -5.04 105.19 105.16 3khw n GLY 729 Ca -0.19 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.42 3khw n GLY 729 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3khw s ASP 730 N -3.06 6.81 -0.16 1.61 1.01 0.13 -5.03 116.67 117.98 3khw s ASP 730 Ca 0.00 0.99 -0.03 0.00 0.71 0.00 0.00 52.55 54.23 3khw s ASP 730 Cb 0.00 -2.40 -0.02 0.00 1.01 0.00 0.00 42.92 41.51 3khw s ASP 730 CO 0.00 -0.34 -0.06 -0.69 0.21 0.00 0.00 175.17 174.29 3khw s VAL 731 N 2.04 3.56 0.13 -1.27 1.01 -1.26 -1.40 120.40 123.21 3khw s VAL 731 Ca 0.33 -0.47 0.08 0.00 0.00 0.00 0.00 61.98 61.92 3khw s VAL 731 Cb -0.16 -2.56 -0.04 0.00 0.00 0.00 0.00 36.38 33.63 3khw s VAL 731 CO 0.11 0.49 -0.18 0.68 0.00 0.00 0.00 175.10 176.20 3khw s VAL 732 N 0.58 1.63 0.00 2.92 -7.23 -0.38 -2.84 120.40 115.08 3khw s VAL 732 Ca -0.04 -1.69 -0.28 0.00 -1.81 0.00 0.00 61.98 58.16 3khw s VAL 732 Cb -0.15 -1.61 -0.04 0.00 0.56 0.00 0.00 36.38 35.14 3khw s VAL 732 CO 0.03 -0.23 0.89 -0.22 -0.31 0.00 0.00 175.10 175.26 3khw s LEU 733 N -2.26 4.38 0.22 1.32 2.96 -0.29 -0.03 118.68 124.98 3khw s LEU 733 Ca 0.09 1.55 0.08 0.00 -0.22 0.00 0.00 54.13 55.63 3khw s LEU 733 Cb -0.08 -3.43 -0.05 0.00 0.50 0.00 0.00 46.19 43.14 3khw s LEU 733 CO 0.05 -0.18 -0.14 0.68 -1.32 0.00 0.00 176.35 175.44 3khw s VAL 734 N 0.73 1.82 -0.05 1.68 -7.23 0.62 -0.47 120.40 117.50 3khw s VAL 734 Ca 0.47 -2.23 0.03 0.00 -1.81 0.00 0.00 61.98 58.44 3khw s VAL 734 Cb -0.20 -2.12 0.01 0.00 0.56 0.00 0.00 36.38 34.62 3khw s VAL 734 CO 0.25 -0.54 -0.13 -0.32 -0.31 0.00 0.00 175.10 174.06 3khw s MET 735 N -3.64 1.58 -0.04 4.82 1.75 0.77 -1.83 119.30 122.72 3khw s MET 735 Ca 0.24 -0.44 -0.30 0.00 -1.25 0.00 0.00 55.69 53.95 3khw s MET 735 Cb -0.01 -1.35 -0.04 0.00 2.84 0.00 0.00 34.83 36.28 3khw s MET 735 CO 0.08 0.09 1.23 0.21 -0.65 0.00 0.00 175.02 175.98 3khw s LYS 736 N 0.44 4.35 0.49 4.11 2.47 -0.84 -0.72 119.74 130.04 3khw s LYS 736 Ca -0.10 1.72 -0.21 0.00 -1.56 0.00 0.00 55.97 55.82 3khw s LYS 736 Cb -0.14 -3.55 -0.08 0.00 -1.46 0.00 0.00 37.83 32.61 3khw s LYS 736 CO 0.03 -0.45 1.09 1.03 0.16 0.00 0.00 175.35 177.20 3khw s ARG 737 N 2.17 3.69 0.03 4.03 0.52 -0.38 0.17 118.95 129.17 3khw s ARG 737 Ca 0.57 1.52 -0.18 0.00 -0.52 0.00 0.00 55.73 57.12 3khw s ARG 737 Cb -0.26 -2.16 -0.22 0.00 0.52 0.00 0.00 34.95 32.83 3khw s ARG 737 CO 0.23 -0.55 1.15 0.87 0.02 0.00 0.00 175.30 177.01 3khw h LYS 738 N 1.62 0.51 -5.38 3.54 1.79 -1.90 -3.39 116.57 113.35 3khw h LYS 738 Ca -0.50 -0.52 -0.65 0.00 -2.18 0.00 0.00 60.65 56.80 3khw h LYS 738 Cb 1.24 0.14 -0.24 0.00 -1.58 0.00 0.00 32.23 31.79 3khw h LYS 738 CO 0.59 1.15 -0.72 1.03 -1.08 0.00 0.00 179.45 180.42 3khw s ARG 739 N -3.32 3.44 0.27 3.15 1.81 -1.26 -4.99 118.95 118.06 3khw s ARG 739 Ca -0.12 -0.61 -0.08 0.00 -1.72 0.00 0.00 55.73 53.20 3khw s ARG 739 Cb 0.05 -2.73 -0.06 0.00 -0.45 0.00 0.00 34.95 31.75 3khw s ARG 739 CO 0.85 0.26 0.58 -0.51 -0.68 0.00 0.00 175.30 175.80 3khw s ASP 740 N 0.26 6.54 0.00 0.23 1.01 -1.26 -5.08 116.67 118.36 3khw s ASP 740 Ca -0.06 0.86 0.27 0.00 0.71 0.00 0.00 52.55 54.33 3khw s ASP 740 Cb -0.15 -2.20 0.92 0.00 1.01 0.00 0.00 42.92 42.50 3khw s ASP 740 CO 0.04 -0.16 1.67 -1.20 0.21 0.00 0.00 175.17 175.73