#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 0.82 -0.51 1.61 0.11 -1.96 -1.57 132.00 130.50 3khw h PRO 542 Ca 0.00 -0.05 -0.01 0.00 0.11 0.00 0.00 66.00 66.05 3khw h PRO 542 Cb 0.00 -0.19 -0.02 0.00 0.11 0.00 0.00 31.00 30.90 3khw h PRO 542 CO 0.00 0.54 0.28 1.49 -0.21 0.00 0.00 178.00 180.11 3khw h GLU 543 N 0.85 0.71 -0.14 1.05 4.81 -1.96 -2.18 114.58 117.72 3khw h GLU 543 Ca 0.35 -0.08 -0.08 0.00 -0.13 0.00 0.00 59.36 59.42 3khw h GLU 543 Cb 0.21 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.43 3khw h GLU 543 CO -0.19 0.55 -0.25 0.66 -0.73 0.00 0.00 179.01 179.05 3khw h SER 544 N 0.68 0.26 0.06 1.04 4.64 -1.94 -1.70 113.55 116.59 3khw h SER 544 Ca 0.18 -0.08 -0.00 0.00 -0.47 0.00 0.00 61.79 61.42 3khw h SER 544 Cb 0.05 -0.07 -0.00 0.00 -0.31 0.00 0.00 62.40 62.07 3khw h SER 544 CO -0.03 0.52 -0.03 0.58 -0.87 0.00 0.00 176.83 176.99 3khw h VAL 545 N 0.23 0.93 -0.22 0.95 2.07 -0.78 0.33 116.25 119.76 3khw h VAL 545 Ca 0.04 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.61 3khw h VAL 545 Cb 0.58 0.93 -0.06 0.00 -1.52 0.00 0.00 31.29 31.22 3khw h VAL 545 CO 0.04 0.00 -0.14 -0.07 0.02 0.00 0.00 177.57 177.42 3khw h LEU 546 N -0.09 -0.45 -0.35 2.57 3.38 -1.21 -1.29 115.31 117.87 3khw h LEU 546 Ca -0.01 0.10 -0.02 0.00 0.09 0.00 0.00 57.88 58.05 3khw h LEU 546 Cb 0.07 0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.04 3khw h LEU 546 CO 0.01 -0.18 0.16 0.58 0.09 0.00 0.00 178.44 179.10 3khw h VAL 547 N -0.13 1.17 -0.23 1.22 2.07 -1.07 -2.75 116.25 116.53 3khw h VAL 547 Ca 0.12 -0.51 -0.10 0.00 0.82 0.00 0.00 66.70 67.03 3khw h VAL 547 Cb 0.31 0.86 -0.01 0.00 -1.52 0.00 0.00 31.29 30.93 3khw h VAL 547 CO -0.29 0.19 -0.29 0.78 0.02 0.00 0.00 177.57 177.97 3khw h ASN 548 N 0.43 0.47 0.21 0.57 2.35 -0.20 -1.01 115.58 118.40 3khw h ASN 548 Ca 0.12 -0.17 -0.01 0.00 -0.55 0.00 0.00 56.30 55.69 3khw h ASN 548 Cb 0.15 -0.13 -0.00 0.00 0.05 0.00 0.00 38.32 38.38 3khw h ASN 548 CO -0.01 0.75 -0.12 0.74 -1.65 0.00 0.00 177.43 177.14 3khw h THR 549 N 0.41 0.74 -0.57 2.81 2.02 -1.09 0.21 112.91 117.44 3khw h THR 549 Ca 0.05 0.00 -0.09 0.00 0.77 0.00 0.00 66.41 67.14 3khw h THR 549 Cb 0.72 0.74 -0.02 0.00 -1.74 0.00 0.00 68.15 67.85 3khw h THR 549 CO 0.06 0.00 -0.01 1.88 0.37 0.00 0.00 175.52 177.81 3khw h TYR 550 N -0.32 1.09 -0.30 3.16 0.05 -1.35 -1.20 116.97 118.11 3khw h TYR 550 Ca -0.02 -0.19 0.05 0.00 0.05 0.00 0.00 58.73 58.62 3khw h TYR 550 Cb 0.26 -0.29 -0.05 0.00 1.01 0.00 0.00 36.73 37.67 3khw h TYR 550 CO -0.08 0.98 0.02 1.96 -1.05 0.00 0.00 178.16 179.98 3khw h GLN 551 N 0.92 0.11 -0.73 4.88 4.20 -1.05 -1.58 115.11 121.85 3khw h GLN 551 Ca 0.16 -0.01 0.04 0.00 0.06 0.00 0.00 58.65 58.91 3khw h GLN 551 Cb 0.55 -0.02 -0.05 0.00 0.30 0.00 0.00 27.48 28.26 3khw h GLN 551 CO 0.03 0.07 0.44 2.35 -0.67 0.00 0.00 178.83 181.06 3khw h TRP 552 N 0.11 0.83 -0.24 2.96 7.01 -0.07 0.26 115.95 126.81 3khw h TRP 552 Ca 0.14 0.02 -0.00 0.00 2.11 0.00 0.00 58.89 61.17 3khw h TRP 552 Cb 0.18 -0.27 -0.01 0.00 -2.10 0.00 0.00 29.16 26.96 3khw h TRP 552 CO -0.21 0.44 0.14 0.82 -2.79 0.00 0.00 178.44 176.85 3khw h ILE 553 N 0.84 1.10 -0.18 2.65 2.04 -0.96 -1.53 117.51 121.47 3khw h ILE 553 Ca 0.31 -0.24 -0.03 0.00 1.00 0.00 0.00 64.86 65.90 3khw h ILE 553 Cb 0.09 0.82 -0.01 0.00 -0.74 0.00 0.00 36.82 36.99 3khw h ILE 553 CO -0.14 0.10 0.01 0.40 0.00 0.00 0.00 178.15 178.51 3khw h ILE 554 N 0.29 1.24 -0.61 -0.67 2.04 -0.91 -0.15 117.51 118.75 3khw h ILE 554 Ca 0.09 -0.82 0.03 0.00 1.00 0.00 0.00 64.86 65.16 3khw h ILE 554 Cb 0.03 1.43 -0.03 0.00 -0.74 0.00 0.00 36.82 37.50 3khw h ILE 554 CO -0.02 0.25 0.40 -0.09 0.00 0.00 0.00 178.15 178.69 3khw h ARG 555 N 0.08 0.70 -0.58 2.37 2.43 -0.89 -2.32 114.38 116.17 3khw h ARG 555 Ca 0.05 -0.04 -0.19 0.00 -0.81 0.00 0.00 59.98 58.99 3khw h ARG 555 Cb 0.36 -0.16 -0.12 0.00 -0.42 0.00 0.00 29.97 29.64 3khw h ARG 555 CO 0.01 0.46 0.18 0.09 -1.51 0.00 0.00 179.97 179.20 3khw n ASN 556 N -4.46 4.03 -0.16 -3.80 3.02 -0.58 -4.74 115.26 108.56 3khw n ASN 556 Ca 0.07 -3.34 0.01 0.00 -0.03 0.00 0.00 54.58 51.29 3khw n ASN 556 Cb 0.13 -0.69 0.29 0.00 -0.61 0.00 0.00 39.78 38.89 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 1.96 0.84 -0.17 3.10 -0.00 -0.44 -1.15 115.95 120.10 3khw h TRP 557 Ca 0.24 0.02 0.04 0.00 -0.00 0.00 0.00 58.89 59.19 3khw h TRP 557 Cb 2.06 -0.28 -0.04 0.00 -0.00 0.00 0.00 29.16 30.90 3khw h TRP 557 CO 1.10 0.54 -0.09 1.49 -0.00 0.00 0.00 178.44 181.48 3khw h GLU 558 N 0.91 -0.07 -0.05 2.65 4.81 -1.85 0.20 114.58 121.18 3khw h GLU 558 Ca 0.24 0.00 -0.22 0.00 -0.13 0.00 0.00 59.36 59.26 3khw h GLU 558 Cb -0.10 0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.31 3khw h GLU 558 CO -0.05 -0.05 -0.87 0.97 -0.73 0.00 0.00 179.01 178.28 3khw h ILE 559 N -0.07 1.35 -0.58 2.32 6.09 -1.90 -2.92 117.51 121.81 3khw h ILE 559 Ca 0.10 -2.25 -0.00 0.00 -1.37 0.00 0.00 64.86 61.33 3khw h ILE 559 Cb 0.22 2.25 -0.03 0.00 0.47 0.00 0.00 36.82 39.73 3khw h ILE 559 CO -0.22 0.68 0.34 0.58 -3.07 0.00 0.00 178.15 176.46 3khw h VAL 560 N 0.33 1.18 -0.40 2.19 2.07 -0.80 -1.16 116.25 119.66 3khw h VAL 560 Ca -0.07 -0.40 0.00 0.00 0.82 0.00 0.00 66.70 67.05 3khw h VAL 560 Cb 1.49 0.40 -0.02 0.00 -1.52 0.00 0.00 31.29 31.64 3khw h VAL 560 CO 0.16 0.18 0.26 0.50 0.02 0.00 0.00 177.57 178.69 3khw h LYS 561 N 0.78 0.53 -0.39 1.57 3.64 -0.62 0.10 116.57 122.17 3khw h LYS 561 Ca 0.21 -0.03 0.06 0.00 -1.27 0.00 0.00 60.65 59.61 3khw h LYS 561 Cb -0.00 -0.12 -0.05 0.00 -0.41 0.00 0.00 32.23 31.65 3khw h LYS 561 CO -0.04 0.35 0.08 0.82 -2.27 0.00 0.00 179.45 178.39 3khw h ILE 562 N 0.54 0.80 -0.04 2.00 2.04 -1.28 -1.24 117.51 120.33 3khw h ILE 562 Ca 0.15 -0.07 -0.19 0.00 1.00 0.00 0.00 64.86 65.74 3khw h ILE 562 Cb -0.05 0.57 -0.01 0.00 -0.74 0.00 0.00 36.82 36.59 3khw h ILE 562 CO -0.03 0.04 -0.80 1.56 0.00 0.00 0.00 178.15 178.92 3khw h GLN 563 N 0.21 0.32 -0.93 2.37 1.08 -0.85 0.11 115.11 117.42 3khw h GLN 563 Ca 0.19 -0.30 0.06 0.00 -1.45 0.00 0.00 58.65 57.16 3khw h GLN 563 Cb 0.22 0.07 -0.06 0.00 -0.05 0.00 0.00 27.48 27.66 3khw h GLN 563 CO -0.25 0.96 0.59 2.35 -0.95 0.00 0.00 178.83 181.54 3khw h TRP 564 N 0.20 1.10 0.15 2.96 7.01 -0.60 0.35 115.95 127.13 3khw h TRP 564 Ca -0.04 0.03 -0.30 0.00 2.11 0.00 0.00 58.89 60.69 3khw h TRP 564 Cb 1.39 -0.36 0.03 0.00 -2.10 0.00 0.00 29.16 28.12 3khw h TRP 564 CO 0.04 0.57 -1.30 0.77 -2.79 0.00 0.00 178.44 175.73 3khw h SER 565 N 1.08 0.78 0.00 2.65 0.02 -0.90 -3.37 113.55 113.81 3khw h SER 565 Ca 0.40 -0.76 0.00 0.00 -0.84 0.00 0.00 61.79 60.59 3khw h SER 565 Cb 0.16 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 62.46 3khw h SER 565 CO -0.17 1.58 -0.40 0.00 -1.14 0.00 0.00 176.83 176.69 3khw n GLN 566 N -3.73 4.48 -2.90 3.45 10.64 0.37 -4.83 117.38 124.85 3khw n GLN 566 Ca -0.13 -0.01 -0.12 0.00 -1.83 0.00 0.00 57.00 54.90 3khw n GLN 566 Cb 1.02 -0.76 0.04 0.00 -0.86 0.00 0.00 30.24 29.68 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 -1.21 -0.92 -0.08 2.61 2.03 0.10 -5.01 116.55 114.07 3khw n ASP 567 Ca 0.00 -3.32 -0.00 0.00 0.52 0.00 0.00 54.79 51.99 3khw n ASP 567 Cb 0.06 0.78 0.28 0.00 -0.72 0.00 0.00 41.12 41.52 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 2.94 0.71 -0.87 -0.67 0.13 -1.16 -2.62 132.00 130.46 3khw h PRO 568 Ca -0.03 -0.11 0.02 0.00 -0.87 0.00 0.00 66.00 65.01 3khw h PRO 568 Cb 1.06 -0.13 -0.05 0.00 0.13 0.00 0.00 31.00 32.02 3khw h PRO 568 CO 0.28 0.60 0.57 1.15 -0.23 0.00 0.00 178.00 180.37 3khw h THR 569 N 0.70 1.19 -0.70 1.56 2.02 -1.93 0.13 112.91 115.89 3khw h THR 569 Ca 0.17 -0.39 -0.03 0.00 0.77 0.00 0.00 66.41 66.93 3khw h THR 569 Cb 0.16 -0.06 -0.03 0.00 -1.74 0.00 0.00 68.15 66.48 3khw h THR 569 CO -0.01 0.21 0.33 -0.03 0.37 0.00 0.00 175.52 176.38 3khw h MET 570 N 1.15 1.01 -0.20 6.66 -1.53 -1.84 -2.42 114.93 117.75 3khw h MET 570 Ca 0.33 -0.15 -0.00 0.00 -3.44 0.00 0.00 59.70 56.43 3khw h MET 570 Cb -0.08 -0.18 -0.01 0.00 -0.55 0.00 0.00 31.60 30.78 3khw h MET 570 CO -0.09 0.80 0.12 1.25 0.14 0.00 0.00 176.91 179.13 3khw h LEU 571 N 0.98 0.24 -2.08 3.39 5.85 -0.94 -2.13 115.31 120.62 3khw h LEU 571 Ca 0.24 -0.06 -0.02 0.00 0.84 0.00 0.00 57.88 58.88 3khw h LEU 571 Cb 0.13 -0.06 -0.00 0.00 0.37 0.00 0.00 40.66 41.10 3khw h LEU 571 CO -0.03 0.24 -0.08 1.88 -0.34 0.00 0.00 178.44 180.11 3khw h TYR 572 N 0.23 0.00 -0.17 1.25 0.05 -0.62 -2.14 116.97 115.56 3khw h TYR 572 Ca 0.07 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.85 3khw h TYR 572 Cb 0.04 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.78 3khw h TYR 572 CO -0.04 0.08 0.00 0.09 -1.05 0.00 0.00 178.16 177.24 3khw n ASN 573 N -3.80 1.57 -4.73 3.88 3.02 -0.81 -4.24 115.26 110.15 3khw n ASN 573 Ca -0.02 -1.72 -0.42 0.00 -0.03 0.00 0.00 54.58 52.39 3khw n ASN 573 Cb 0.18 -0.11 -0.03 0.00 -0.61 0.00 0.00 39.78 39.21 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 -1.78 4.39 0.53 3.52 1.02 -0.81 -4.90 119.74 121.71 3khw s LYS 574 Ca 0.31 2.02 0.35 0.00 0.02 0.00 0.00 55.97 58.67 3khw s LYS 574 Cb 0.16 -3.22 1.51 0.00 -0.52 0.00 0.00 37.83 35.76 3khw s LYS 574 CO 0.25 -0.28 1.81 1.98 -0.92 0.00 0.00 175.35 178.19 3khw h MET 575 N 5.75 0.03 -0.06 1.68 1.85 -1.92 -2.57 114.93 119.69 3khw h MET 575 Ca -0.44 -0.00 0.02 0.00 -0.61 0.00 0.00 59.70 58.67 3khw h MET 575 Cb 1.21 -0.01 -0.00 0.00 0.43 0.00 0.00 31.60 33.23 3khw h MET 575 CO 0.79 0.02 0.27 0.93 -0.40 0.00 0.00 176.91 178.52 3khw h GLU 576 N 0.03 0.00 -0.01 0.39 3.07 -1.96 -0.61 114.58 115.49 3khw h GLU 576 Ca 0.55 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.41 3khw h GLU 576 Cb 2.13 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 30.04 3khw h GLU 576 CO -0.03 0.00 -0.30 1.19 -1.40 0.00 0.00 179.01 178.47 3khw n PHE 577 N -3.11 0.00 -0.07 4.33 3.72 -0.97 -4.43 117.46 116.93 3khw n PHE 577 Ca -0.01 0.00 -0.09 0.00 -0.05 0.00 0.00 57.45 57.31 3khw n PHE 577 Cb 0.34 -0.09 -0.02 0.00 -0.94 0.00 0.00 39.48 38.78 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 1.56 0.27 -0.85 -1.08 5.08 -1.30 -1.34 114.58 116.94 3khw h GLU 578 Ca 0.00 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 3khw h GLU 578 Cb 0.57 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.72 3khw h GLU 578 CO 0.00 0.18 0.54 -1.35 -1.00 0.00 0.00 179.01 177.38 3khw h PRO 579 N 0.28 1.13 -0.82 2.33 0.11 -1.79 -1.05 132.00 132.20 3khw h PRO 579 Ca 0.11 -0.08 -0.04 0.00 0.11 0.00 0.00 66.00 66.09 3khw h PRO 579 Cb 0.03 -0.25 -0.04 0.00 0.11 0.00 0.00 31.00 30.85 3khw h PRO 579 CO -0.07 0.77 0.35 0.35 -0.21 0.00 0.00 178.00 179.19 3khw h PHE 580 N 1.16 1.22 -0.27 0.65 3.57 -1.78 -3.00 116.94 118.48 3khw h PHE 580 Ca 0.31 -0.08 -0.09 0.00 3.53 0.00 0.00 57.97 61.64 3khw h PHE 580 Cb -0.10 -0.37 -0.01 0.00 2.79 0.00 0.00 35.95 38.26 3khw h PHE 580 CO 0.00 0.91 -0.20 1.96 -2.23 0.00 0.00 178.31 178.75 3khw h GLN 581 N 1.18 0.50 0.00 1.11 1.08 -0.07 -1.51 115.11 117.40 3khw h GLN 581 Ca 0.27 -0.17 -0.00 0.00 -1.45 0.00 0.00 58.65 57.30 3khw h GLN 581 Cb 0.18 -0.04 -0.00 0.00 -0.05 0.00 0.00 27.48 27.57 3khw h GLN 581 CO -0.03 0.67 -0.01 0.66 -0.95 0.00 0.00 178.83 179.18 3khw h SER 582 N 0.45 0.00 1.65 1.46 4.64 -1.11 -1.55 113.55 119.10 3khw h SER 582 Ca 0.07 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.39 3khw h SER 582 Cb 0.60 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.69 3khw h SER 582 CO 0.04 0.01 -0.30 -0.07 -0.87 0.00 0.00 176.83 175.64 3khw h LEU 583 N 0.00 0.00 -9.42 5.97 3.38 -1.30 -3.45 115.31 110.49 3khw h LEU 583 Ca -0.00 -0.01 -0.55 0.00 0.09 0.00 0.00 57.88 57.41 3khw h LEU 583 Cb 0.05 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.76 3khw h LEU 583 CO 0.00 0.00 0.17 -0.69 0.09 0.00 0.00 178.44 178.02 3khw s VAL 584 N -3.24 4.93 0.35 1.22 1.01 -0.58 -0.35 120.40 123.74 3khw s VAL 584 Ca 0.05 1.63 -0.28 0.00 0.00 0.00 0.00 61.98 63.39 3khw s VAL 584 Cb 0.07 -4.12 -0.12 0.00 0.00 0.00 0.00 36.38 32.21 3khw s VAL 584 CO 0.70 0.26 1.29 -2.65 0.00 0.00 0.00 175.10 174.70 3khw n PRO 585 N 3.56 2.10 -0.13 2.72 -0.02 -1.26 -4.76 135.00 137.21 3khw n PRO 585 Ca 0.00 0.74 0.14 0.00 -2.02 0.00 0.00 63.50 62.36 3khw n PRO 585 Cb 0.51 -2.34 0.51 0.00 -0.02 0.00 0.00 33.50 32.16 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 2.48 0.38 0.00 -0.52 -0.00 -1.91 -2.07 116.57 114.92 3khw h LYS 586 Ca -0.46 -0.02 -0.13 0.00 -0.00 0.00 0.00 60.65 60.04 3khw h LYS 586 Cb 1.28 -0.09 -0.02 0.00 -0.00 0.00 0.00 32.23 33.41 3khw h LYS 586 CO 0.62 0.25 -0.61 0.00 -0.00 0.00 0.00 179.45 179.72 3khw h ALA 587 N 1.67 0.67 -0.00 0.07 0.00 -2.02 -3.32 119.26 116.31 3khw h ALA 587 Ca 0.33 -0.55 0.00 0.00 0.00 0.00 0.00 54.91 54.69 3khw h ALA 587 Cb 0.75 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.44 3khw h ALA 587 CO -0.10 0.76 -0.35 0.25 0.00 0.00 0.00 179.25 179.81 3khw n THR 588 N -3.34 0.00 -0.33 0.00 -2.24 -0.98 -4.73 114.28 102.66 3khw n THR 588 Ca 0.01 -0.33 -0.07 0.00 -2.27 0.00 0.00 64.05 61.39 3khw n THR 588 Cb 0.74 1.08 -0.03 0.00 -2.10 0.00 0.00 70.33 70.01 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 0.77 -0.09 -0.58 -0.78 3.08 -1.49 0.33 114.38 115.62 3khw h ARG 589 Ca 0.00 0.01 -0.07 0.00 0.07 0.00 0.00 59.98 59.99 3khw h ARG 589 Cb 0.34 0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.39 3khw h ARG 589 CO 0.00 -0.06 0.09 0.77 -1.07 0.00 0.00 179.97 179.71 3khw h SER 590 N -0.09 0.92 -0.62 7.04 0.02 -1.83 -1.36 113.55 117.64 3khw h SER 590 Ca 0.22 -0.26 -0.09 0.00 -0.84 0.00 0.00 61.79 60.82 3khw h SER 590 Cb 0.53 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 62.80 3khw h SER 590 CO -0.86 0.95 0.03 0.03 -1.14 0.00 0.00 176.83 175.84 3khw h ARG 591 N 0.86 1.07 -1.01 3.45 3.08 -1.59 -0.73 114.38 119.52 3khw h ARG 591 Ca 0.18 -0.32 0.04 0.00 0.07 0.00 0.00 59.98 59.95 3khw h ARG 591 Cb 0.42 -0.11 -0.06 0.00 0.08 0.00 0.00 29.97 30.30 3khw h ARG 591 CO 0.01 1.03 0.66 1.88 -1.07 0.00 0.00 179.97 182.48 3khw h TYR 592 N 0.99 1.23 -0.17 3.04 0.05 -0.58 -1.98 116.97 119.55 3khw h TYR 592 Ca 0.18 0.03 -0.12 0.00 0.05 0.00 0.00 58.73 58.87 3khw h TYR 592 Cb 0.52 -0.41 0.00 0.00 1.01 0.00 0.00 36.73 37.85 3khw h TYR 592 CO 0.04 0.69 -0.37 1.03 -1.05 0.00 0.00 178.16 178.49 3khw h SER 593 N 1.25 0.62 -0.81 3.88 0.87 -0.81 -0.53 113.55 118.02 3khw h SER 593 Ca 0.41 -0.56 0.07 0.00 -1.23 0.00 0.00 61.79 60.48 3khw h SER 593 Cb 0.05 -0.18 -0.06 0.00 -0.44 0.00 0.00 62.40 61.76 3khw h SER 593 CO -0.14 1.07 0.48 1.23 -0.53 0.00 0.00 176.83 178.94 3khw h GLY 594 N 0.20 1.22 0.90 5.77 0.00 -1.12 0.10 103.07 110.15 3khw h GLY 594 Ca 0.00 -0.33 -0.02 0.00 0.00 0.00 0.00 47.33 46.98 3khw h GLY 594 CO 0.08 0.19 -0.18 -2.75 0.00 0.00 0.00 176.54 173.89 3khw h PHE 595 N 0.85 -0.47 -0.35 5.60 3.57 -1.20 -1.83 116.94 123.12 3khw h PHE 595 Ca 0.37 -0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.81 3khw h PHE 595 Cb 0.24 0.15 -0.01 0.00 2.79 0.00 0.00 35.95 39.12 3khw h PHE 595 CO -0.05 -0.23 0.06 0.28 -2.23 0.00 0.00 178.31 176.14 3khw h VAL 596 N -0.60 1.24 -1.00 1.41 2.07 -0.96 -0.15 116.25 118.25 3khw h VAL 596 Ca -0.05 -0.83 0.06 0.00 0.82 0.00 0.00 66.70 66.70 3khw h VAL 596 Cb 0.45 1.10 -0.06 0.00 -1.52 0.00 0.00 31.29 31.25 3khw h VAL 596 CO 0.08 0.28 0.65 0.03 0.02 0.00 0.00 177.57 178.63 3khw h ARG 597 N 0.42 1.15 -0.28 1.57 3.08 -0.79 -0.33 114.38 119.21 3khw h ARG 597 Ca 0.11 -0.07 -0.03 0.00 0.07 0.00 0.00 59.98 60.06 3khw h ARG 597 Cb 0.35 -0.26 -0.01 0.00 0.08 0.00 0.00 29.97 30.13 3khw h ARG 597 CO 0.01 0.76 0.07 1.15 -1.07 0.00 0.00 179.97 180.89 3khw h THR 598 N 1.19 1.21 -0.75 2.04 2.02 -0.93 -2.28 112.91 115.40 3khw h THR 598 Ca 0.42 -0.69 0.03 0.00 0.77 0.00 0.00 66.41 66.95 3khw h THR 598 Cb 0.14 1.13 -0.05 0.00 -1.74 0.00 0.00 68.15 67.63 3khw h THR 598 CO -0.16 0.23 0.47 -0.07 0.37 0.00 0.00 175.52 176.36 3khw h LEU 599 N 0.29 0.77 -0.86 2.58 3.38 -0.49 0.03 115.31 121.01 3khw h LEU 599 Ca 0.09 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.98 3khw h LEU 599 Cb 0.27 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 3khw h LEU 599 CO -0.00 0.53 0.01 -0.26 0.09 0.00 0.00 178.44 178.81 3khw h PHE 600 N 0.91 0.92 -0.28 1.13 0.04 -0.95 -1.97 116.94 116.73 3khw h PHE 600 Ca 0.30 -0.13 -0.13 0.00 2.80 0.00 0.00 57.97 60.81 3khw h PHE 600 Cb 0.04 -0.25 -0.01 0.00 2.20 0.00 0.00 35.95 37.93 3khw h PHE 600 CO -0.04 0.83 -0.36 0.37 -0.60 0.00 0.00 178.31 178.51 3khw h GLN 601 N 0.80 0.63 -0.69 1.51 5.75 -0.68 -0.89 115.11 121.55 3khw h GLN 601 Ca 0.15 -0.31 0.13 0.00 -0.15 0.00 0.00 58.65 58.47 3khw h GLN 601 Cb 0.47 -0.00 -0.09 0.00 1.07 0.00 0.00 27.48 28.92 3khw h GLN 601 CO 0.02 0.90 0.23 1.96 -2.65 0.00 0.00 178.83 179.29 3khw h GLN 602 N 0.53 0.37 -0.75 1.69 4.20 -0.47 0.75 115.11 121.42 3khw h GLN 602 Ca 0.05 -0.02 -0.05 0.00 0.06 0.00 0.00 58.65 58.69 3khw h GLN 602 Cb 0.87 -0.08 -0.03 0.00 0.30 0.00 0.00 27.48 28.53 3khw h GLN 602 CO 0.07 0.24 0.26 1.98 -0.67 0.00 0.00 178.83 180.72 3khw h MET 603 N 0.38 1.15 -0.39 1.46 4.05 -0.58 -0.14 114.93 120.85 3khw h MET 603 Ca 0.37 -0.23 -0.10 0.00 -0.28 0.00 0.00 59.70 59.46 3khw h MET 603 Cb 0.54 -0.17 -0.02 0.00 -0.80 0.00 0.00 31.60 31.15 3khw h MET 603 CO -0.39 0.96 -0.17 0.00 0.23 0.00 0.00 176.91 177.54 3khw h ARG 604 N 1.11 0.74 0.00 0.39 3.08 -0.58 -3.21 114.38 115.90 3khw h ARG 604 Ca 0.25 -0.27 -0.06 0.00 0.07 0.00 0.00 59.98 59.97 3khw h ARG 604 Cb 0.27 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.26 3khw h ARG 604 CO -0.01 0.86 -0.29 -0.44 -1.07 0.00 0.00 179.97 179.02 3khw h ASP 605 N 0.66 0.00 -3.87 7.04 3.32 -0.38 -3.40 116.42 119.78 3khw h ASP 605 Ca 0.10 0.00 -0.71 0.00 0.02 0.00 0.00 57.03 56.44 3khw h ASP 605 Cb 0.65 0.00 -0.33 0.00 0.22 0.00 0.00 39.33 39.87 3khw h ASP 605 CO 0.05 0.29 -0.33 -0.69 -1.72 0.00 0.00 179.24 176.84 3khw s VAL 606 N -3.18 4.00 0.50 -1.35 1.01 -0.11 -5.06 120.40 116.22 3khw s VAL 606 Ca 0.04 -2.58 -0.23 0.00 0.00 0.00 0.00 61.98 59.21 3khw s VAL 606 Cb 0.07 -3.61 -0.06 0.00 0.00 0.00 0.00 36.38 32.78 3khw s VAL 606 CO 0.70 -0.86 1.35 -0.76 0.00 0.00 0.00 175.10 175.53 3khw s LEU 607 N 0.36 3.96 0.00 3.92 1.43 -1.26 -3.20 118.68 123.90 3khw s LEU 607 Ca 0.14 2.75 0.00 0.00 -1.03 0.00 0.00 54.13 55.99 3khw s LEU 607 Cb -0.20 -4.15 0.00 0.00 0.03 0.00 0.00 46.19 41.87 3khw s LEU 607 CO -0.04 -1.35 0.00 0.61 0.23 0.00 0.00 176.35 175.80 3khw n GLY 608 N 0.65 0.41 0.38 -3.19 0.00 -1.26 -4.92 105.19 97.26 3khw n GLY 608 Ca 0.08 -0.87 0.08 0.00 0.00 0.00 0.00 46.02 45.31 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 -3.00 1.91 -1.70 2.61 -2.24 -1.19 -4.40 114.28 106.27 3khw n THR 609 Ca 0.00 -2.60 -0.42 0.00 -2.27 0.00 0.00 64.05 58.76 3khw n THR 609 Cb 0.00 -0.17 -0.03 0.00 -2.10 0.00 0.00 70.33 68.03 3khw n THR 609 CO 0.00 0.00 0.00 0.33 -0.57 0.00 0.00 175.07 174.83 3khw n PHE 610 N -1.17 2.67 -3.75 4.78 7.35 -1.26 -4.68 117.46 121.39 3khw n PHE 610 Ca 0.16 -0.10 -0.30 0.00 -0.76 0.00 0.00 57.45 56.46 3khw n PHE 610 Cb 0.68 -2.72 -0.15 0.00 0.35 0.00 0.00 39.48 37.64 3khw n PHE 610 CO 0.00 0.00 0.00 0.34 -0.76 0.00 0.00 176.76 176.34 3khw s ASP 611 N 2.26 3.98 0.12 -2.13 -1.08 -1.26 -0.47 116.67 118.10 3khw s ASP 611 Ca 0.80 -1.59 -0.19 0.00 -0.52 0.00 0.00 52.55 51.04 3khw s ASP 611 Cb -0.48 -0.89 -0.05 0.00 -1.46 0.00 0.00 42.92 40.03 3khw s ASP 611 CO 0.36 -0.40 1.76 0.74 0.52 0.00 0.00 175.17 178.15 3khw h THR 612 N 6.50 0.99 -0.52 1.71 2.02 -1.97 -2.05 112.91 119.59 3khw h THR 612 Ca -0.13 -0.07 -0.08 0.00 0.77 0.00 0.00 66.41 66.89 3khw h THR 612 Cb 1.02 0.76 -0.02 0.00 -1.74 0.00 0.00 68.15 68.17 3khw h THR 612 CO 0.46 0.04 0.01 0.58 0.37 0.00 0.00 175.52 176.98 3khw h VAL 613 N 0.21 1.25 -0.69 3.16 2.07 -1.99 -1.18 116.25 119.08 3khw h VAL 613 Ca 0.08 -1.04 -0.06 0.00 0.82 0.00 0.00 66.70 66.51 3khw h VAL 613 Cb 0.02 0.84 -0.03 0.00 -1.52 0.00 0.00 31.29 30.60 3khw h VAL 613 CO -0.06 0.37 0.21 -0.61 0.02 0.00 0.00 177.57 177.51 3khw h GLN 614 N 0.82 1.08 0.07 1.57 5.75 -1.91 0.76 115.11 123.24 3khw h GLN 614 Ca 0.16 -0.23 -0.00 0.00 -0.15 0.00 0.00 58.65 58.42 3khw h GLN 614 Cb 0.47 -0.15 0.00 0.00 1.07 0.00 0.00 27.48 28.87 3khw h GLN 614 CO 0.02 0.93 -0.03 0.82 -2.65 0.00 0.00 178.83 177.92 3khw h ILE 615 N 1.01 1.11 -0.23 2.39 2.04 -1.13 -1.82 117.51 120.88 3khw h ILE 615 Ca 0.22 -0.61 0.05 0.00 1.00 0.00 0.00 64.86 65.53 3khw h ILE 615 Cb 0.30 1.51 -0.05 0.00 -0.74 0.00 0.00 36.82 37.84 3khw h ILE 615 CO -0.01 0.15 -0.09 0.40 0.00 0.00 0.00 178.15 178.60 3khw h ILE 616 N -0.36 0.69 -0.19 -0.67 2.04 -1.02 0.27 117.51 118.27 3khw h ILE 616 Ca -0.01 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.90 3khw h ILE 616 Cb 0.32 0.69 -0.04 0.00 -0.74 0.00 0.00 36.82 37.04 3khw h ILE 616 CO 0.01 0.00 -0.10 0.50 0.00 0.00 0.00 178.15 178.57 3khw h LYS 617 N -0.05 -0.07 0.00 2.37 3.64 -0.74 -3.05 116.57 118.67 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 0.23 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.07 3khw h LYS 617 CO -0.27 -0.05 -0.57 -0.07 -2.27 0.00 0.00 179.45 176.22 3khw h LEU 618 N -0.08 0.00 -0.49 5.20 3.38 -1.06 -3.40 115.31 118.85 3khw h LEU 618 Ca 0.10 -0.04 0.08 0.00 0.09 0.00 0.00 57.88 58.12 3khw h LEU 618 Cb 0.23 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 40.91 3khw h LEU 618 CO -0.24 0.02 0.10 0.25 0.09 0.00 0.00 178.44 178.66 3khw h LEU 619 N 0.00 0.01 -2.37 1.67 5.85 -0.83 -0.86 115.31 118.78 3khw h LEU 619 Ca 0.00 0.09 -0.01 0.00 0.84 0.00 0.00 57.88 58.80 3khw h LEU 619 Cb 0.94 0.12 -0.00 0.00 0.37 0.00 0.00 40.66 42.08 3khw h LEU 619 CO 0.00 0.03 -0.04 -0.65 -0.34 0.00 0.00 178.44 177.45 3khw h PRO 620 N 0.24 0.00 0.00 5.25 0.11 -1.78 -0.77 132.00 135.04 3khw h PRO 620 Ca 0.25 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.36 3khw h PRO 620 Cb 0.33 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.44 3khw h PRO 620 CO -0.32 0.04 0.00 0.74 -0.21 0.00 0.00 178.00 178.24 3khw h PHE 621 N 0.00 0.00 0.00 0.65 0.04 -1.45 -2.95 116.94 113.23 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 0.16 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.31 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 -1.88 1.89 0.22 2.45 0.00 -0.30 -3.18 120.51 119.71 3khw n ALA 622 Ca 0.03 -0.01 0.11 0.00 0.00 0.00 0.00 53.44 53.56 3khw n ALA 622 Cb 0.32 -1.37 0.34 0.00 0.00 0.00 0.00 19.45 18.74 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 2.52 0.94 -2.43 0.00 0.00 -1.65 -3.45 119.26 115.19 3khw h ALA 623 Ca 0.00 -0.15 -0.50 0.00 0.00 0.00 0.00 54.91 54.27 3khw h ALA 623 Cb 0.42 -0.03 0.08 0.00 0.00 0.00 0.00 17.79 18.26 3khw h ALA 623 CO 0.00 0.20 0.39 0.00 0.00 0.00 0.00 179.25 179.84 3khw s ALA 624 N -3.39 2.65 0.13 0.00 0.00 -1.26 -4.79 121.76 115.10 3khw s ALA 624 Ca 0.03 0.55 -0.33 0.00 0.00 0.00 0.00 51.96 52.21 3khw s ALA 624 Cb 0.08 -3.29 -0.13 0.00 0.00 0.00 0.00 23.12 19.78 3khw s ALA 624 CO 0.65 -0.92 1.71 -2.30 0.00 0.00 0.00 175.76 174.89 3khw n PRO 625 N -1.93 2.43 -2.64 0.00 -0.02 -1.26 -4.83 135.00 126.75 3khw n PRO 625 Ca 0.10 0.88 -0.36 0.00 -2.02 0.00 0.00 63.50 62.10 3khw n PRO 625 Cb 0.52 -2.70 -0.05 0.00 -0.02 0.00 0.00 33.50 31.25 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 1.77 4.22 -0.05 0.52 0.04 -1.26 -4.34 135.00 135.90 3khw s PRO 626 Ca 0.80 1.38 0.04 0.00 0.04 0.00 0.00 61.00 63.27 3khw s PRO 626 Cb -0.60 -2.47 0.00 0.00 0.04 0.00 0.00 34.50 31.47 3khw s PRO 626 CO 0.38 -0.07 -0.16 -2.00 0.04 0.00 0.00 177.00 175.19 3khw s GLU 627 N -2.62 1.73 0.32 4.56 2.12 -0.40 -4.83 118.70 119.58 3khw s GLU 627 Ca 0.58 -0.56 -0.17 0.00 0.36 0.00 0.00 54.97 55.19 3khw s GLU 627 Cb -0.18 -1.49 -0.09 0.00 0.26 0.00 0.00 34.13 32.63 3khw s GLU 627 CO 0.23 0.19 0.77 -1.14 -0.54 0.00 0.00 175.26 174.77 3khw s GLN 628 N 0.16 4.08 0.36 4.30 2.00 -1.26 -3.91 119.66 125.39 3khw s GLN 628 Ca -0.06 0.77 -0.10 0.00 -2.00 0.00 0.00 55.36 53.97 3khw s GLN 628 Cb -0.12 -2.46 0.03 0.00 0.80 0.00 0.00 33.01 31.26 3khw s GLN 628 CO 0.02 0.16 0.65 -1.54 -0.50 0.00 0.00 175.29 174.09 3khw s SER 629 N -2.17 0.41 -0.03 6.67 1.04 -1.26 -5.01 113.70 113.35 3khw s SER 629 Ca 0.54 -1.28 0.19 0.00 0.48 0.00 0.00 55.95 55.87 3khw s SER 629 Cb -0.11 0.76 -0.22 0.00 0.10 0.00 0.00 66.02 66.56 3khw s SER 629 CO 0.17 -1.51 0.53 -2.11 0.98 0.00 0.00 173.24 171.31 3khw n ARG 630 N -0.54 0.65 -1.94 4.02 0.00 -1.26 -4.99 116.66 112.60 3khw n ARG 630 Ca -0.04 0.02 -0.37 0.00 -0.00 0.00 0.00 57.85 57.46 3khw n ARG 630 Cb 0.61 -1.64 0.03 0.00 -0.00 0.00 0.00 32.46 31.45 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 3.10 -0.07 2.89 -1.94 -1.26 -5.02 119.30 113.98 3khw s MET 631 Ca -0.06 1.98 -0.14 0.00 -1.71 0.00 0.00 55.69 55.77 3khw s MET 631 Cb 0.10 -2.10 -0.05 0.00 2.01 0.00 0.00 34.83 34.78 3khw s MET 631 CO 0.84 -1.15 0.34 -0.65 -0.01 0.00 0.00 175.02 174.40 3khw s GLN 632 N -3.09 3.96 -0.19 2.03 -1.52 -1.26 -4.94 119.66 114.65 3khw s GLN 632 Ca 0.74 0.25 -0.02 0.00 -1.95 0.00 0.00 55.36 54.38 3khw s GLN 632 Cb -0.34 -3.29 -0.01 0.00 -0.22 0.00 0.00 33.01 29.15 3khw s GLN 632 CO 0.39 0.55 -0.08 -0.06 -0.25 0.00 0.00 175.29 175.83 3khw s PHE 633 N -0.54 2.90 -0.40 0.91 0.08 -1.26 -4.99 117.98 114.68 3khw s PHE 633 Ca 0.21 -0.91 0.23 0.00 0.12 0.00 0.00 56.93 56.58 3khw s PHE 633 Cb -0.15 -2.01 0.08 0.00 -0.57 0.00 0.00 43.02 40.37 3khw s PHE 633 CO 0.09 -0.46 1.08 -1.13 -0.10 0.00 0.00 175.22 174.70 3khw n SER 634 N 4.38 0.71 -3.94 1.36 3.41 -1.26 -4.81 113.62 113.48 3khw n SER 634 Ca -0.18 0.14 -0.09 0.00 -0.26 0.00 0.00 58.87 58.48 3khw n SER 634 Cb 0.51 0.54 -0.08 0.00 -0.26 0.00 0.00 64.21 64.92 3khw n SER 634 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 3khw s SER 635 N -4.73 0.20 -0.09 4.04 1.04 -1.26 -1.19 113.70 111.71 3khw s SER 635 Ca 0.02 -0.79 0.01 0.00 0.48 0.00 0.00 55.95 55.67 3khw s SER 635 Cb 0.12 0.32 0.02 0.00 0.10 0.00 0.00 66.02 66.57 3khw s SER 635 CO 0.78 -0.72 -0.11 -0.76 0.98 0.00 0.00 173.24 173.41 3khw s LEU 636 N -2.90 1.51 0.16 2.42 1.43 -0.11 -4.91 118.68 116.28 3khw s LEU 636 Ca 0.08 -0.33 -0.25 0.00 -1.03 0.00 0.00 54.13 52.60 3khw s LEU 636 Cb 0.05 -0.89 -0.08 0.00 0.03 0.00 0.00 46.19 45.31 3khw s LEU 636 CO -0.09 -0.02 0.77 -0.89 0.23 0.00 0.00 176.35 176.35 3khw s THR 637 N 1.10 4.38 -0.01 5.49 2.01 -1.26 -0.20 115.64 127.15 3khw s THR 637 Ca -0.06 1.69 0.06 0.00 0.31 0.00 0.00 61.69 63.69 3khw s THR 637 Cb -0.14 -4.13 -0.02 0.00 0.01 0.00 0.00 72.50 68.22 3khw s THR 637 CO -0.02 0.52 -0.21 0.68 -0.69 0.00 0.00 174.62 174.91 3khw s VAL 638 N -1.15 1.63 -1.08 3.82 -7.23 0.98 -4.37 120.40 113.01 3khw s VAL 638 Ca 0.35 -0.90 -0.18 0.00 -1.81 0.00 0.00 61.98 59.45 3khw s VAL 638 Cb -0.23 -1.36 0.12 0.00 0.56 0.00 0.00 36.38 35.47 3khw s VAL 638 CO 0.26 0.45 1.37 0.20 -0.31 0.00 0.00 175.10 177.07 3khw s ASN 639 N -0.51 6.75 0.49 4.85 0.01 0.53 -0.69 114.94 126.37 3khw s ASN 639 Ca 0.08 -2.24 0.00 0.00 -0.71 0.00 0.00 52.86 49.99 3khw s ASN 639 Cb -0.08 -2.46 -0.00 0.00 0.41 0.00 0.00 41.25 39.12 3khw s ASN 639 CO -0.01 -1.09 0.00 0.55 -1.51 0.00 0.00 177.10 175.05 3khw n VAL 640 N 5.69 0.00 0.00 1.60 3.14 -1.04 -4.90 118.33 122.82 3khw n VAL 640 Ca 0.33 -2.33 0.00 0.00 -2.96 0.00 0.00 64.34 59.38 3khw n VAL 640 Cb 0.47 0.48 0.00 0.00 -1.06 0.00 0.00 33.84 33.73 3khw n VAL 640 CO 0.00 0.00 0.00 -2.11 -6.46 0.00 0.00 176.83 168.26 3khw n ARG 641 N -1.22 0.00 -0.10 1.45 -4.01 -1.26 -1.94 116.66 109.58 3khw n ARG 641 Ca -0.20 0.00 -0.22 0.00 -1.04 0.00 0.00 57.85 56.39 3khw n ARG 641 Cb 0.62 0.00 -0.12 0.00 -3.04 0.00 0.00 32.46 29.93 3khw n ARG 641 CO 0.00 0.00 0.00 0.78 -3.04 0.00 0.00 177.63 175.37 3khw h GLY 642 N 0.00 0.01 0.00 2.89 0.00 -2.00 -3.50 103.07 100.47 3khw h GLY 642 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 47.33 47.30 3khw h GLY 642 CO 0.00 0.03 0.00 -1.26 0.00 0.00 0.00 176.54 175.31 3khw n SER 643 N -4.40 0.38 -4.67 0.19 2.88 -0.82 -5.09 113.62 102.09 3khw n SER 643 Ca -0.31 0.00 -0.43 0.00 -1.33 0.00 0.00 58.87 56.80 3khw n SER 643 Cb 0.69 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 64.12 3khw n SER 643 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 3khw s GLY 644 N 0.00 1.94 0.07 0.46 0.00 -1.26 -2.50 107.32 106.03 3khw s GLY 644 Ca 0.00 0.36 0.05 0.00 0.00 0.00 0.00 44.72 45.13 3khw s GLY 644 CO 0.00 2.18 -0.04 1.08 0.00 0.00 0.00 173.10 176.32 3khw s LEU 645 N 2.76 3.29 -0.14 0.66 1.43 0.13 -4.94 118.68 121.87 3khw s LEU 645 Ca 0.49 -0.21 0.01 0.00 -1.03 0.00 0.00 54.13 53.39 3khw s LEU 645 Cb -0.19 -2.00 -0.01 0.00 0.03 0.00 0.00 46.19 44.03 3khw s LEU 645 CO 0.14 0.21 -0.16 -0.13 0.23 0.00 0.00 176.35 176.63 3khw s ARG 646 N -2.02 3.23 -0.28 1.70 0.52 -1.26 -0.01 118.95 120.82 3khw s ARG 646 Ca 0.22 -0.76 -0.20 0.00 -0.52 0.00 0.00 55.73 54.48 3khw s ARG 646 Cb -0.11 -2.56 -0.02 0.00 0.52 0.00 0.00 34.95 32.78 3khw s ARG 646 CO 0.14 0.11 0.59 0.42 0.02 0.00 0.00 175.30 176.58 3khw s ILE 647 N 0.58 4.99 0.28 1.52 1.01 0.72 -4.75 121.20 125.55 3khw s ILE 647 Ca -0.10 0.90 -0.29 0.00 0.00 0.00 0.00 60.65 61.16 3khw s ILE 647 Cb -0.16 -3.94 -0.10 0.00 0.01 0.00 0.00 42.46 38.27 3khw s ILE 647 CO 0.03 -0.05 1.28 -0.76 0.00 0.00 0.00 174.94 175.45 3khw s LEU 648 N 2.50 4.44 0.16 2.97 1.43 -1.26 -0.94 118.68 127.98 3khw s LEU 648 Ca 0.24 2.54 -0.10 0.00 -1.03 0.00 0.00 54.13 55.78 3khw s LEU 648 Cb -0.15 -3.63 0.00 0.00 0.03 0.00 0.00 46.19 42.43 3khw s LEU 648 CO 0.10 -0.48 1.54 0.58 0.23 0.00 0.00 176.35 178.32 3khw h VAL 649 N 3.27 1.27 -3.83 -1.59 2.07 -1.47 -3.41 116.25 112.57 3khw h VAL 649 Ca -0.47 -1.42 -0.64 0.00 0.82 0.00 0.00 66.70 64.98 3khw h VAL 649 Cb 1.22 1.17 -0.17 0.00 -1.52 0.00 0.00 31.29 31.99 3khw h VAL 649 CO 0.70 0.49 -0.46 -0.60 0.02 0.00 0.00 177.57 177.72 3khw s ARG 650 N -4.62 3.87 2.63 1.57 3.52 -1.26 -4.95 118.95 119.72 3khw s ARG 650 Ca -0.11 -0.32 0.00 0.00 -0.13 0.00 0.00 55.73 55.17 3khw s ARG 650 Cb 0.12 -3.69 0.00 0.00 -1.56 0.00 0.00 34.95 29.82 3khw s ARG 650 CO 0.87 -0.25 0.00 0.41 -0.81 0.00 0.00 175.30 175.52 3khw n GLY 651 N 5.01 -0.56 3.89 8.12 0.00 -1.26 -4.93 105.19 115.44 3khw n GLY 651 Ca -0.13 -1.11 -0.29 0.00 0.00 0.00 0.00 46.02 44.49 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 6.45 0.22 1.61 0.01 -1.26 -4.74 114.94 113.23 3khw s ASN 652 Ca 0.00 1.04 -0.10 0.00 -0.71 0.00 0.00 52.86 53.09 3khw s ASN 652 Cb 0.00 -2.29 -0.01 0.00 0.41 0.00 0.00 41.25 39.36 3khw s ASN 652 CO 0.00 -0.43 0.37 -0.94 -1.51 0.00 0.00 177.10 174.59 3khw s SER 653 N -3.40 -0.02 0.33 -1.22 1.04 0.81 -4.79 113.70 106.45 3khw s SER 653 Ca 0.50 -0.98 0.05 0.00 0.48 0.00 0.00 55.95 56.00 3khw s SER 653 Cb -0.10 0.51 0.70 0.00 0.10 0.00 0.00 66.02 67.23 3khw s SER 653 CO 0.35 -1.02 1.89 -0.65 0.98 0.00 0.00 173.24 174.78 3khw h PRO 654 N 2.39 0.80 -0.04 4.02 0.11 -1.98 -2.47 132.00 134.82 3khw h PRO 654 Ca -0.29 -0.05 -0.01 0.00 0.11 0.00 0.00 66.00 65.76 3khw h PRO 654 Cb 1.25 -0.18 -0.00 0.00 0.11 0.00 0.00 31.00 32.17 3khw h PRO 654 CO 0.42 0.53 -0.02 0.28 -0.21 0.00 0.00 178.00 178.99 3khw h VAL 655 N 0.82 1.33 -3.76 3.15 2.07 -1.91 -3.32 116.25 114.63 3khw h VAL 655 Ca 0.42 -1.04 -0.65 0.00 0.82 0.00 0.00 66.70 66.25 3khw h VAL 655 Cb 0.49 1.94 -0.38 0.00 -1.52 0.00 0.00 31.29 31.82 3khw h VAL 655 CO -0.18 0.28 -0.79 0.12 0.02 0.00 0.00 177.57 177.02 3khw s PHE 656 N -4.51 2.98 -0.19 1.57 5.36 -0.93 -1.12 117.98 121.13 3khw s PHE 656 Ca -0.15 -2.18 0.00 0.00 -0.96 0.00 0.00 56.93 53.64 3khw s PHE 656 Cb 0.03 -1.89 0.05 0.00 -0.34 0.00 0.00 43.02 40.87 3khw s PHE 656 CO 0.69 -0.85 -0.06 1.21 -1.46 0.00 0.00 175.22 174.75 3khw s ASN 657 N 1.20 3.22 -0.22 6.13 3.84 -0.68 -0.13 114.94 128.28 3khw s ASN 657 Ca -0.06 -0.84 -0.12 0.00 0.21 0.00 0.00 52.86 52.05 3khw s ASN 657 Cb -0.19 -1.05 -0.05 0.00 -0.55 0.00 0.00 41.25 39.41 3khw s ASN 657 CO -0.06 -0.19 0.23 -0.47 -2.79 0.00 0.00 177.10 173.82 3khw s TYR 658 N 1.52 3.34 -0.54 0.43 5.04 -1.26 -1.02 117.35 124.86 3khw s TYR 658 Ca -0.01 0.36 -0.19 0.00 -2.44 0.00 0.00 57.07 54.78 3khw s TYR 658 Cb -0.16 -2.34 0.07 0.00 0.35 0.00 0.00 41.96 39.88 3khw s TYR 658 CO -0.08 0.06 0.65 1.21 -1.34 0.00 0.00 175.55 176.06 3khw s ASN 659 N 1.00 6.21 0.61 4.32 3.84 -0.69 -4.94 114.94 125.28 3khw s ASN 659 Ca 0.11 -1.11 0.33 0.00 0.21 0.00 0.00 52.86 52.41 3khw s ASN 659 Cb -0.14 -2.29 1.95 0.00 -0.55 0.00 0.00 41.25 40.22 3khw s ASN 659 CO 0.05 -0.98 2.27 0.07 -2.79 0.00 0.00 177.10 175.73 3khw h LYS 660 N 9.07 0.00 0.02 0.43 5.09 -1.96 -1.21 116.57 128.00 3khw h LYS 660 Ca -0.28 0.00 -0.27 0.00 0.09 0.00 0.00 60.65 60.19 3khw h LYS 660 Cb 1.09 0.00 0.02 0.00 0.10 0.00 0.00 32.23 33.44 3khw h LYS 660 CO 1.02 0.01 -1.07 0.00 -2.09 0.00 0.00 179.45 177.31 3khw h ALA 661 N 1.99 0.10 -0.01 0.07 0.00 -1.96 -3.32 119.26 116.13 3khw h ALA 661 Ca -0.00 -0.71 0.00 0.00 0.00 0.00 0.00 54.91 54.20 3khw h ALA 661 Cb 0.03 0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.89 3khw h ALA 661 CO 0.00 0.68 -0.55 0.25 0.00 0.00 0.00 179.25 179.63 3khw n THR 662 N -3.85 0.00 -1.73 0.00 -2.24 -1.10 -4.97 114.28 100.39 3khw n THR 662 Ca -0.11 -0.22 -0.21 0.00 -2.27 0.00 0.00 64.05 61.24 3khw n THR 662 Cb 0.90 1.21 -0.08 0.00 -2.10 0.00 0.00 70.33 70.26 3khw n THR 662 CO 0.00 0.00 0.00 2.29 -0.57 0.00 0.00 175.07 176.79 3khw n LYS 663 N -0.27 -1.47 -4.25 -0.78 0.00 -0.48 -4.84 118.16 106.08 3khw n LYS 663 Ca 0.08 1.19 -0.35 0.00 -0.00 0.00 0.00 58.31 59.23 3khw n LYS 663 Cb 0.44 -5.61 -0.09 0.00 -0.00 0.00 0.00 35.03 29.77 3khw n LYS 663 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.40 178.43 3khw s ARG 664 N -3.95 3.15 -0.01 -1.58 1.81 -1.21 -0.21 118.95 116.95 3khw s ARG 664 Ca 0.00 -0.35 -0.16 0.00 -1.72 0.00 0.00 55.73 53.51 3khw s ARG 664 Cb 0.00 -2.91 -0.06 0.00 -0.45 0.00 0.00 34.95 31.54 3khw s ARG 664 CO 0.00 0.68 0.44 -1.17 -0.68 0.00 0.00 175.30 174.57 3khw s LEU 665 N -0.81 4.45 -0.21 2.53 2.96 -0.88 -1.71 118.68 125.00 3khw s LEU 665 Ca 0.13 0.97 0.00 0.00 -0.22 0.00 0.00 54.13 55.01 3khw s LEU 665 Cb -0.12 -2.64 0.02 0.00 0.50 0.00 0.00 46.19 43.96 3khw s LEU 665 CO 0.03 0.27 -0.14 -0.89 -1.32 0.00 0.00 176.35 174.29 3khw s THR 666 N -0.80 2.37 -0.26 3.68 2.01 -0.19 0.09 115.64 122.55 3khw s THR 666 Ca 0.25 -1.03 -0.06 0.00 0.31 0.00 0.00 61.69 61.16 3khw s THR 666 Cb -0.17 -2.12 -0.00 0.00 0.01 0.00 0.00 72.50 70.22 3khw s THR 666 CO 0.13 0.37 0.04 -0.69 -0.69 0.00 0.00 174.62 173.78 3khw s VAL 667 N 1.29 3.83 -1.48 3.82 1.01 0.28 -1.69 120.40 127.46 3khw s VAL 667 Ca 0.02 -0.53 -0.05 0.00 0.00 0.00 0.00 61.98 61.42 3khw s VAL 667 Cb -0.15 -2.87 0.04 0.00 0.00 0.00 0.00 36.38 33.40 3khw s VAL 667 CO -0.09 0.24 0.55 0.18 0.00 0.00 0.00 175.10 175.99 3khw n LEU 668 N 4.85 -2.18 0.00 3.92 4.77 -0.28 -0.88 117.00 127.21 3khw n LEU 668 Ca -0.16 -0.98 0.00 0.00 -0.03 0.00 0.00 56.01 54.84 3khw n LEU 668 Cb 0.50 -2.24 0.00 0.00 -2.33 0.00 0.00 43.42 39.35 3khw n LEU 668 CO 0.30 0.40 0.00 0.61 -1.33 0.00 0.00 177.39 177.38 3khw n GLY 669 N -1.82 0.82 3.43 -0.72 0.00 -1.26 -5.01 105.19 100.62 3khw n GLY 669 Ca -0.20 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.14 3.23 0.23 1.61 1.02 -0.06 -5.08 119.74 120.56 3khw s LYS 670 Ca 0.00 -0.65 -0.32 0.00 0.02 0.00 0.00 55.97 55.03 3khw s LYS 670 Cb 0.00 -2.63 -0.12 0.00 -0.52 0.00 0.00 37.83 34.55 3khw s LYS 670 CO 0.00 0.33 1.62 -3.47 -0.92 0.00 0.00 175.35 172.91 3khw n ASP 671 N 3.21 3.65 -0.32 2.83 2.03 -1.26 -0.56 116.55 126.13 3khw n ASP 671 Ca -0.18 1.10 0.04 0.00 0.52 0.00 0.00 54.79 56.28 3khw n ASP 671 Cb 0.53 -1.54 0.03 0.00 -0.72 0.00 0.00 41.12 39.42 3khw n ASP 671 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3khw n ALA 672 N 3.03 2.55 0.00 -1.67 0.00 0.11 -4.85 120.51 119.68 3khw n ALA 672 Ca 0.13 -0.53 0.00 0.00 0.00 0.00 0.00 53.44 53.04 3khw n ALA 672 Cb 0.34 -0.30 0.00 0.00 0.00 0.00 0.00 19.45 19.49 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 0.59 1.87 3.88 0.00 0.00 -1.25 -4.13 105.19 106.15 3khw n GLY 673 Ca 0.05 -2.11 -0.34 0.00 0.00 0.00 0.00 46.02 43.62 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 -1.87 3.88 -0.13 4.61 0.00 -1.26 -2.08 121.76 124.91 3khw s ALA 674 Ca 0.00 -0.76 -0.06 0.00 0.00 0.00 0.00 51.96 51.15 3khw s ALA 674 Cb 0.00 -1.85 -0.04 0.00 0.00 0.00 0.00 23.12 21.23 3khw s ALA 674 CO 0.00 0.71 0.08 -0.51 0.00 0.00 0.00 175.76 176.04 3khw s LEU 675 N -1.72 4.01 0.47 0.00 1.43 0.71 -4.94 118.68 118.64 3khw s LEU 675 Ca 0.24 0.27 -0.07 0.00 -1.03 0.00 0.00 54.13 53.54 3khw s LEU 675 Cb -0.12 -1.97 -0.04 0.00 0.03 0.00 0.00 46.19 44.08 3khw s LEU 675 CO 0.15 0.33 0.80 0.42 0.23 0.00 0.00 176.35 178.28 3khw s THR 676 N -0.58 4.87 0.28 5.49 -4.23 -1.26 -4.80 115.64 115.40 3khw s THR 676 Ca 0.11 0.34 -0.29 0.00 -1.18 0.00 0.00 61.69 60.67 3khw s THR 676 Cb -0.12 -3.83 -0.10 0.00 1.34 0.00 0.00 72.50 69.79 3khw s THR 676 CO 0.02 -0.79 1.33 -0.70 -0.54 0.00 0.00 174.62 173.94 3khw s GLU 677 N -4.56 4.36 -0.14 3.99 -6.30 -1.26 -5.02 118.70 109.77 3khw s GLU 677 Ca 0.49 2.18 -0.00 0.00 -2.50 0.00 0.00 54.97 55.13 3khw s GLU 677 Cb -0.10 -3.11 0.03 0.00 0.00 0.00 0.00 34.13 30.94 3khw s GLU 677 CO 0.42 -0.23 -0.10 0.34 0.02 0.00 0.00 175.26 175.71 3khw s ASP 678 N -0.12 2.49 0.35 -1.70 -1.08 -1.26 -5.02 116.67 110.33 3khw s ASP 678 Ca 0.53 -0.43 0.25 0.00 -0.52 0.00 0.00 52.55 52.38 3khw s ASP 678 Cb -0.39 -1.00 1.25 0.00 -1.46 0.00 0.00 42.92 41.31 3khw s ASP 678 CO 0.47 -0.10 1.77 1.55 0.52 0.00 0.00 175.17 179.38 3khw h PRO 679 N 8.11 0.00 0.00 4.34 0.13 -2.05 -2.00 132.00 140.54 3khw h PRO 679 Ca -0.33 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.80 3khw h PRO 679 Cb 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 3khw h PRO 679 CO 0.46 0.00 0.00 -0.44 -0.23 0.00 0.00 178.00 177.79 3khw h ASP 680 N 0.00 0.00 -2.07 1.44 3.32 -1.98 -3.46 116.42 113.67 3khw h ASP 680 Ca 0.00 0.00 -0.64 0.00 0.02 0.00 0.00 57.03 56.41 3khw h ASP 680 Cb 0.16 0.00 0.08 0.00 0.22 0.00 0.00 39.33 39.79 3khw h ASP 680 CO 0.00 0.00 0.26 1.21 -1.72 0.00 0.00 179.24 178.99 3khw n GLU 681 N -2.66 1.24 -2.59 3.56 4.07 -0.75 -4.48 120.64 119.03 3khw n GLU 681 Ca 0.02 0.44 -0.40 0.00 -0.06 0.00 0.00 57.16 57.17 3khw n GLU 681 Cb 0.33 -1.92 -0.05 0.00 -0.06 0.00 0.00 31.44 29.74 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 -0.09 3.05 -0.04 8.31 0.00 0.38 -4.87 107.32 114.06 3khw s GLY 682 Ca 0.70 0.77 0.06 0.00 0.00 0.00 0.00 44.72 46.25 3khw s GLY 682 CO 0.53 1.34 0.96 -1.30 0.00 0.00 0.00 173.10 174.63 3khw n THR 683 N 1.18 0.98 0.13 0.90 -2.24 -1.26 -4.79 114.28 109.18 3khw n THR 683 Ca -0.01 -1.10 0.11 0.00 -2.27 0.00 0.00 64.05 60.78 3khw n THR 683 Cb 0.46 0.35 0.03 0.00 -2.10 0.00 0.00 70.33 69.08 3khw n THR 683 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 3khw h SER 684 N 0.00 0.00 0.00 3.42 4.64 -1.93 -3.47 113.55 116.21 3khw h SER 684 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3khw h SER 684 Cb 0.85 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.94 3khw h SER 684 CO 0.00 0.04 0.00 0.61 -0.87 0.00 0.00 176.83 176.61 3khw n GLY 685 N 1.17 1.33 3.66 -0.77 0.00 -1.26 -5.01 105.19 104.32 3khw n GLY 685 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.60 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 -3.14 4.30 -0.31 1.61 1.01 -1.26 -4.45 120.40 118.15 3khw s VAL 686 Ca 0.00 1.58 -0.09 0.00 0.00 0.00 0.00 61.98 63.47 3khw s VAL 686 Cb 0.00 -4.02 0.00 0.00 0.00 0.00 0.00 36.38 32.37 3khw s VAL 686 CO 0.00 -0.12 0.13 -1.61 0.00 0.00 0.00 175.10 173.51 3khw s GLU 687 N 3.28 3.18 -0.00 2.72 2.02 0.26 -4.80 118.70 125.36 3khw s GLU 687 Ca 0.54 -0.82 0.21 0.00 0.02 0.00 0.00 54.97 54.93 3khw s GLU 687 Cb -0.22 -3.52 -0.22 0.00 0.10 0.00 0.00 34.13 30.27 3khw s GLU 687 CO 0.15 -0.46 0.83 -1.13 0.02 0.00 0.00 175.26 174.67 3khw n SER 688 N 4.94 0.75 -2.49 -0.19 3.41 -1.26 -1.23 113.62 117.55 3khw n SER 688 Ca -0.14 -0.72 -0.22 0.00 -0.26 0.00 0.00 58.87 57.54 3khw n SER 688 Cb 0.48 1.19 0.01 0.00 -0.26 0.00 0.00 64.21 65.63 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 -1.68 4.63 -0.00 7.33 0.00 -1.26 -4.28 120.51 125.24 3khw n ALA 689 Ca 0.02 -3.97 -0.02 0.00 0.00 0.00 0.00 53.44 49.47 3khw n ALA 689 Cb 0.39 -0.62 -0.01 0.00 0.00 0.00 0.00 19.45 19.21 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 -0.41 0.28 -4.68 0.00 0.31 -1.26 -4.96 118.33 107.60 3khw n VAL 690 Ca 0.32 0.03 -0.34 0.00 -0.01 0.00 0.00 64.34 64.34 3khw n VAL 690 Cb 0.73 -1.55 -0.12 0.00 -0.91 0.00 0.00 33.84 31.99 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 -6.25 3.06 -0.25 7.52 1.43 -1.26 -4.90 118.68 118.03 3khw s LEU 691 Ca -0.03 -0.08 -0.29 0.00 -1.03 0.00 0.00 54.13 52.70 3khw s LEU 691 Cb 0.01 -1.66 -0.01 0.00 0.03 0.00 0.00 46.19 44.56 3khw s LEU 691 CO 0.04 0.34 1.42 -0.60 0.23 0.00 0.00 176.35 177.78 3khw s ARG 692 N -0.68 3.91 0.00 1.70 3.52 -1.26 -2.80 118.95 123.35 3khw s ARG 692 Ca 0.10 1.46 0.00 0.00 -0.13 0.00 0.00 55.73 57.16 3khw s ARG 692 Cb -0.11 -3.93 0.00 0.00 -1.56 0.00 0.00 34.95 29.35 3khw s ARG 692 CO 0.01 -1.13 0.00 0.41 -0.81 0.00 0.00 175.30 173.78 3khw n GLY 693 N 4.36 0.75 3.11 8.12 0.00 -1.26 -5.04 105.19 115.23 3khw n GLY 693 Ca 0.16 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.05 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 0.84 -0.09 1.61 0.08 -1.12 -1.42 117.98 115.65 3khw s PHE 694 Ca 0.00 -0.58 -0.01 0.00 0.12 0.00 0.00 56.93 56.46 3khw s PHE 694 Cb 0.00 -0.49 -0.03 0.00 -0.57 0.00 0.00 43.02 41.93 3khw s PHE 694 CO 0.00 -0.06 -0.06 -0.51 -0.10 0.00 0.00 175.22 174.49 3khw s LEU 695 N -1.96 3.22 -0.29 -0.37 1.43 -0.49 -4.46 118.68 115.77 3khw s LEU 695 Ca -0.03 -0.04 -0.22 0.00 -1.03 0.00 0.00 54.13 52.81 3khw s LEU 695 Cb -0.07 -1.72 -0.01 0.00 0.03 0.00 0.00 46.19 44.42 3khw s LEU 695 CO -0.00 0.31 0.73 -0.63 0.23 0.00 0.00 176.35 176.99 3khw s ILE 696 N -0.50 4.87 -0.09 -0.59 1.01 -0.37 -0.78 121.20 124.75 3khw s ILE 696 Ca 0.08 1.15 0.15 0.00 0.00 0.00 0.00 60.65 62.03 3khw s ILE 696 Cb -0.12 -4.07 -0.14 0.00 0.01 0.00 0.00 42.46 38.14 3khw s ILE 696 CO 0.02 -0.14 0.89 -0.07 0.00 0.00 0.00 174.94 175.63 3khw h LEU 697 N 9.24 0.00 0.00 2.97 3.38 -1.01 0.75 115.31 130.64 3khw h LEU 697 Ca -0.25 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.72 3khw h LEU 697 Cb 1.11 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.86 3khw h LEU 697 CO 0.84 0.69 0.00 0.61 0.09 0.00 0.00 178.44 180.67 3khw n GLY 698 N 1.41 -0.07 3.70 0.83 0.00 -1.21 -4.51 105.19 105.34 3khw n GLY 698 Ca -0.09 -1.18 -0.31 0.00 0.00 0.00 0.00 46.02 44.44 3khw n GLY 698 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3khw s LYS 699 N -2.00 1.28 0.19 1.61 1.02 -1.26 -0.85 119.74 119.74 3khw s LYS 699 Ca 0.00 1.22 -0.32 0.00 0.02 0.00 0.00 55.97 56.89 3khw s LYS 699 Cb 0.00 -1.78 -0.15 0.00 -0.52 0.00 0.00 37.83 35.38 3khw s LYS 699 CO 0.00 -2.34 1.16 -1.91 -0.92 0.00 0.00 175.35 171.34 3khw n GLU 700 N -4.00 1.25 -4.02 1.68 2.13 -1.17 -3.35 120.64 113.15 3khw n GLU 700 Ca 0.09 0.44 -0.31 0.00 0.66 0.00 0.00 57.16 58.04 3khw n GLU 700 Cb 0.53 -1.93 -0.15 0.00 0.27 0.00 0.00 31.44 30.16 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 -0.05 4.51 0.19 4.31 3.68 -1.26 -4.90 116.67 123.15 3khw s ASP 701 Ca 0.71 -1.70 0.12 0.00 2.13 0.00 0.00 52.55 53.81 3khw s ASP 701 Cb -0.82 -1.52 0.63 0.00 -1.45 0.00 0.00 42.92 39.76 3khw s ASP 701 CO 0.53 -0.28 1.33 2.29 0.13 0.00 0.00 175.17 179.17 3khw n LYS 702 N 4.39 0.08 -0.30 4.34 2.85 -1.26 -1.67 118.16 126.59 3khw n LYS 702 Ca -0.06 0.56 -0.05 0.00 -1.05 0.00 0.00 58.31 57.71 3khw n LYS 702 Cb 0.42 -1.80 0.07 0.00 -0.65 0.00 0.00 35.03 33.07 3khw n LYS 702 CO 0.00 0.00 0.00 -0.09 -0.05 0.00 0.00 177.40 177.26 3khw h ARG 703 N 0.00 1.16 -0.23 -1.58 2.43 -2.03 -3.00 114.38 111.13 3khw h ARG 703 Ca 0.00 -0.16 0.00 0.00 -0.81 0.00 0.00 59.98 59.01 3khw h ARG 703 Cb 0.10 -0.21 0.00 0.00 -0.42 0.00 0.00 29.97 29.43 3khw h ARG 703 CO 0.00 0.88 0.00 0.66 -1.51 0.00 0.00 179.97 180.00 3khw n TYR 704 N -4.36 0.25 -1.59 2.20 4.01 -0.67 -5.01 117.16 111.98 3khw n TYR 704 Ca 0.08 -0.12 0.00 0.00 -0.16 0.00 0.00 57.90 57.70 3khw n TYR 704 Cb 0.12 -0.02 0.00 0.00 -0.31 0.00 0.00 39.34 39.14 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 0.72 -1.82 3.77 2.72 0.00 -1.13 -4.41 105.19 105.04 3khw n GLY 705 Ca 0.06 -1.79 -0.36 0.00 0.00 0.00 0.00 46.02 43.93 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 0.00 3.50 0.47 1.61 0.04 -1.26 -4.66 135.00 134.71 3khw s PRO 706 Ca 0.00 1.68 -0.24 0.00 0.04 0.00 0.00 61.00 62.48 3khw s PRO 706 Cb 0.00 -2.16 -0.07 0.00 0.04 0.00 0.00 34.50 32.31 3khw s PRO 706 CO 0.00 -0.74 1.31 0.00 0.04 0.00 0.00 177.00 177.61 3khw s ALA 707 N -1.68 3.05 0.08 8.56 0.00 -1.26 -4.63 121.76 125.88 3khw s ALA 707 Ca 0.69 1.24 0.00 0.00 0.00 0.00 0.00 51.96 53.89 3khw s ALA 707 Cb -0.26 -3.51 -0.04 0.00 0.00 0.00 0.00 23.12 19.31 3khw s ALA 707 CO 0.30 -1.03 0.24 -0.51 0.00 0.00 0.00 175.76 174.75 3khw s LEU 708 N -2.97 4.35 0.66 0.00 1.43 0.85 -4.82 118.68 118.18 3khw s LEU 708 Ca 0.64 0.28 -0.11 0.00 -1.03 0.00 0.00 54.13 53.91 3khw s LEU 708 Cb -0.38 -2.98 -0.01 0.00 0.03 0.00 0.00 46.19 42.86 3khw s LEU 708 CO 0.47 0.14 1.05 -0.94 0.23 0.00 0.00 176.35 177.30 3khw s SER 709 N -2.64 5.78 0.57 2.29 1.04 -1.26 -0.01 113.70 119.47 3khw s SER 709 Ca 0.35 1.22 0.27 0.00 0.48 0.00 0.00 55.95 58.28 3khw s SER 709 Cb -0.13 -2.14 1.56 0.00 0.10 0.00 0.00 66.02 65.42 3khw s SER 709 CO 0.28 -1.12 2.06 0.40 0.98 0.00 0.00 173.24 175.83 3khw h ILE 710 N -0.48 0.54 -0.14 -1.02 5.03 -1.98 -0.82 117.51 118.65 3khw h ILE 710 Ca -0.45 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.29 3khw h ILE 710 Cb 1.23 0.80 0.00 0.00 -3.03 0.00 0.00 36.82 35.82 3khw h ILE 710 CO 0.63 0.00 0.00 0.59 -0.68 0.00 0.00 178.15 178.69 3khw n ASN 711 N -3.94 1.39 -0.51 1.72 4.13 -1.26 -3.96 115.26 112.83 3khw n ASN 711 Ca 0.04 -1.66 0.06 0.00 1.68 0.00 0.00 54.58 54.69 3khw n ASN 711 Cb 0.41 -0.09 0.15 0.00 -1.54 0.00 0.00 39.78 38.71 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 0.14 2.74 0.02 3.52 1.02 -0.31 -4.65 120.64 123.12 3khw n GLU 712 Ca 0.16 -2.21 0.12 0.00 -0.02 0.00 0.00 57.16 55.21 3khw n GLU 712 Cb 0.29 -1.39 0.19 0.00 -0.02 0.00 0.00 31.44 30.51 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 -0.18 0.58 0.02 -4.62 4.77 -1.25 -4.41 117.00 111.90 3khw n LEU 713 Ca 0.12 0.06 0.12 0.00 -0.03 0.00 0.00 56.01 56.27 3khw n LEU 713 Cb 0.54 -0.21 0.50 0.00 -2.33 0.00 0.00 43.42 41.92 3khw n LEU 713 CO 0.07 0.06 0.88 -1.54 -1.33 0.00 0.00 177.39 175.53 3khw n SER 714 N -1.74 0.10 -0.15 -1.43 3.41 -1.26 -1.90 113.62 110.65 3khw n SER 714 Ca 0.04 0.51 0.12 0.00 -0.26 0.00 0.00 58.87 59.29 3khw n SER 714 Cb 0.38 -0.54 0.18 0.00 -0.26 0.00 0.00 64.21 63.97 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 -1.60 0.98 -4.73 4.04 3.02 -1.26 -4.95 115.26 110.76 3khw n ASN 715 Ca 0.06 -0.77 -0.42 0.00 -0.03 0.00 0.00 54.58 53.41 3khw n ASN 715 Cb 0.29 0.39 -0.02 0.00 -0.61 0.00 0.00 39.78 39.83 3khw n ASN 715 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 3khw n LEU 716 N -1.03 4.12 -4.82 3.41 4.77 -0.80 -4.96 117.00 117.69 3khw n LEU 716 Ca 0.08 1.15 -0.33 0.00 -0.03 0.00 0.00 56.01 56.88 3khw n LEU 716 Cb 0.36 -1.56 -0.05 0.00 -2.33 0.00 0.00 43.42 39.83 3khw n LEU 716 CO 0.33 0.02 0.67 0.00 -1.33 0.00 0.00 177.39 177.07 3khw s ALA 717 N -0.08 3.02 0.19 -1.18 0.00 -1.26 -4.95 121.76 117.50 3khw s ALA 717 Ca 0.64 0.35 -0.33 0.00 0.00 0.00 0.00 51.96 52.62 3khw s ALA 717 Cb -0.53 -3.15 -0.14 0.00 0.00 0.00 0.00 23.12 19.30 3khw s ALA 717 CO 0.50 -0.06 1.45 1.63 0.00 0.00 0.00 175.76 179.28 3khw n LYS 718 N -1.02 1.94 -0.35 0.00 5.02 -1.26 -1.05 118.16 121.44 3khw n LYS 718 Ca 0.07 0.70 0.00 0.00 -2.02 0.00 0.00 58.31 57.06 3khw n LYS 718 Cb 0.54 -2.39 0.00 0.00 -0.02 0.00 0.00 35.03 33.16 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 2.68 2.06 3.81 0.72 0.00 0.10 -4.90 105.19 109.66 3khw n GLY 719 Ca 0.15 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.09 4.21 0.10 1.61 2.12 -0.21 -4.74 118.70 121.69 3khw s GLU 720 Ca 0.00 1.21 0.06 0.00 0.36 0.00 0.00 54.97 56.60 3khw s GLU 720 Cb 0.00 -2.27 -0.04 0.00 0.26 0.00 0.00 34.13 32.08 3khw s GLU 720 CO 0.00 -0.06 -0.05 0.15 -0.54 0.00 0.00 175.26 174.76 3khw s LYS 721 N -2.99 2.34 0.15 4.30 1.02 -1.26 -1.25 119.74 122.05 3khw s LYS 721 Ca 0.61 -0.93 -0.21 0.00 0.02 0.00 0.00 55.97 55.46 3khw s LYS 721 Cb -0.12 -2.42 0.06 0.00 -0.52 0.00 0.00 37.83 34.82 3khw s LYS 721 CO 0.16 0.52 0.54 0.00 -0.92 0.00 0.00 175.35 175.66 3khw s ALA 722 N -1.26 -1.38 0.06 5.17 0.00 -0.62 -4.97 121.76 118.76 3khw s ALA 722 Ca 0.23 0.31 -0.21 0.00 0.00 0.00 0.00 51.96 52.29 3khw s ALA 722 Cb -0.11 0.83 -0.06 0.00 0.00 0.00 0.00 23.12 23.77 3khw s ALA 722 CO 0.16 -0.73 0.64 -0.80 0.00 0.00 0.00 175.76 175.02 3khw s ASN 723 N -2.77 7.11 -0.02 0.00 0.01 -1.26 -0.39 114.94 117.61 3khw s ASN 723 Ca 0.02 1.31 0.04 0.00 -0.71 0.00 0.00 52.86 53.53 3khw s ASN 723 Cb -0.00 -2.40 -0.01 0.00 0.41 0.00 0.00 41.25 39.25 3khw s ASN 723 CO -0.12 0.17 -0.16 -0.69 -1.51 0.00 0.00 177.10 174.79 3khw s VAL 724 N -0.68 1.28 -0.93 1.60 1.01 0.60 -0.11 120.40 123.18 3khw s VAL 724 Ca 0.32 -0.67 -0.24 0.00 0.00 0.00 0.00 61.98 61.39 3khw s VAL 724 Cb -0.20 -1.09 0.04 0.00 0.00 0.00 0.00 36.38 35.13 3khw s VAL 724 CO 0.20 0.37 1.46 -0.76 0.00 0.00 0.00 175.10 176.37 3khw s LEU 725 N -0.17 3.39 0.21 3.92 1.43 0.98 -1.38 118.68 127.05 3khw s LEU 725 Ca 0.02 -1.10 0.24 0.00 -1.03 0.00 0.00 54.13 52.25 3khw s LEU 725 Cb -0.08 -2.57 0.29 0.00 0.03 0.00 0.00 46.19 43.86 3khw s LEU 725 CO 0.00 -1.71 1.34 -0.29 0.23 0.00 0.00 176.35 175.92 3khw h ILE 726 N 6.66 0.00 0.00 -0.59 6.09 -1.39 -3.39 117.51 124.89 3khw h ILE 726 Ca 0.07 -0.74 0.00 0.00 -1.37 0.00 0.00 64.86 62.82 3khw h ILE 726 Cb 1.02 1.42 0.00 0.00 0.47 0.00 0.00 36.82 39.73 3khw h ILE 726 CO 1.37 0.00 0.00 0.61 -3.07 0.00 0.00 178.15 177.06 3khw n GLY 727 N 1.24 4.19 4.24 8.18 0.00 -1.18 -4.97 105.19 116.90 3khw n GLY 727 Ca 0.03 -1.31 -0.37 0.00 0.00 0.00 0.00 46.02 44.37 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 -1.78 -3.11 -1.00 1.61 0.00 -1.26 0.07 117.38 111.91 3khw n GLN 728 Ca 0.00 0.37 0.00 0.00 0.00 0.00 0.00 57.00 57.37 3khw n GLN 728 Cb 0.00 -5.10 0.00 0.00 0.00 0.00 0.00 30.24 25.14 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 -1.38 0.48 3.73 2.61 0.00 -1.26 -5.03 105.19 104.35 3khw n GLY 729 Ca 0.08 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.07 6.78 -0.11 1.61 1.01 0.11 -5.04 116.67 118.97 3khw s ASP 730 Ca 0.00 0.93 0.03 0.00 0.71 0.00 0.00 52.55 54.23 3khw s ASP 730 Cb 0.00 -2.32 0.01 0.00 1.01 0.00 0.00 42.92 41.62 3khw s ASP 730 CO 0.00 0.02 -0.21 -0.69 0.21 0.00 0.00 175.17 174.50 3khw s VAL 731 N 0.41 1.88 0.19 -1.27 1.01 -1.26 -1.04 120.40 120.32 3khw s VAL 731 Ca 0.28 -0.90 0.07 0.00 0.00 0.00 0.00 61.98 61.43 3khw s VAL 731 Cb -0.16 -1.65 -0.04 0.00 0.00 0.00 0.00 36.38 34.52 3khw s VAL 731 CO 0.13 0.52 -0.14 0.68 0.00 0.00 0.00 175.10 176.28 3khw s VAL 732 N 0.56 1.65 0.03 2.92 -7.23 -0.48 -3.03 120.40 114.82 3khw s VAL 732 Ca -0.14 -2.11 -0.23 0.00 -1.81 0.00 0.00 61.98 57.69 3khw s VAL 732 Cb -0.17 -1.94 -0.06 0.00 0.56 0.00 0.00 36.38 34.77 3khw s VAL 732 CO 0.05 -0.56 0.68 -0.22 -0.31 0.00 0.00 175.10 174.74 3khw s LEU 733 N -3.13 4.44 0.20 1.32 2.96 -0.03 -0.29 118.68 124.17 3khw s LEU 733 Ca 0.20 1.31 0.05 0.00 -0.22 0.00 0.00 54.13 55.47 3khw s LEU 733 Cb -0.02 -3.07 -0.05 0.00 0.50 0.00 0.00 46.19 43.55 3khw s LEU 733 CO 0.06 0.07 -0.08 0.68 -1.32 0.00 0.00 176.35 175.76 3khw s VAL 734 N -0.20 1.34 -0.04 1.68 -7.23 0.47 -0.42 120.40 116.00 3khw s VAL 734 Ca 0.34 -2.10 0.03 0.00 -1.81 0.00 0.00 61.98 58.44 3khw s VAL 734 Cb -0.19 -2.12 0.01 0.00 0.56 0.00 0.00 36.38 34.63 3khw s VAL 734 CO 0.20 -0.53 -0.11 -0.32 -0.31 0.00 0.00 175.10 174.03 3khw s MET 735 N -3.75 1.32 -0.09 4.82 1.75 0.04 -1.59 119.30 121.80 3khw s MET 735 Ca 0.23 -0.37 -0.30 0.00 -1.25 0.00 0.00 55.69 54.00 3khw s MET 735 Cb 0.03 -1.16 -0.04 0.00 2.84 0.00 0.00 34.83 36.50 3khw s MET 735 CO 0.06 0.09 1.39 0.21 -0.65 0.00 0.00 175.02 176.12 3khw s LYS 736 N 0.38 4.24 0.56 4.11 2.47 -0.38 -1.39 119.74 129.74 3khw s LYS 736 Ca -0.08 1.87 -0.19 0.00 -1.56 0.00 0.00 55.97 56.02 3khw s LYS 736 Cb -0.12 -3.76 -0.05 0.00 -1.46 0.00 0.00 37.83 32.44 3khw s LYS 736 CO 0.02 -0.69 1.14 1.03 0.16 0.00 0.00 175.35 177.01 3khw s ARG 737 N 3.27 3.23 0.37 4.03 0.52 -0.50 0.02 118.95 129.87 3khw s ARG 737 Ca 0.62 1.63 0.19 0.00 -0.52 0.00 0.00 55.73 57.66 3khw s ARG 737 Cb -0.27 -1.99 0.28 0.00 0.52 0.00 0.00 34.95 33.49 3khw s ARG 737 CO 0.22 -0.96 1.56 0.87 0.02 0.00 0.00 175.30 177.01 3khw h LYS 738 N 1.02 0.00 -5.62 3.54 1.57 -1.90 -3.37 116.57 111.80 3khw h LYS 738 Ca -0.50 0.00 -0.48 0.00 -1.87 0.00 0.00 60.65 57.80 3khw h LYS 738 Cb 1.27 0.00 -0.23 0.00 0.08 0.00 0.00 32.23 33.34 3khw h LYS 738 CO 0.56 0.26 -0.80 1.03 -0.57 0.00 0.00 179.45 179.93 3khw s ARG 739 N -3.13 1.01 0.17 3.15 0.52 -1.26 -4.96 118.95 114.45 3khw s ARG 739 Ca 0.05 -0.93 -0.17 0.00 -0.52 0.00 0.00 55.73 54.16 3khw s ARG 739 Cb 0.07 -1.09 -0.07 0.00 0.52 0.00 0.00 34.95 34.37 3khw s ARG 739 CO 0.70 0.26 0.63 -0.51 0.02 0.00 0.00 175.30 176.40 3khw s ASP 740 N -1.49 6.95 0.00 0.23 1.01 -1.26 -5.03 116.67 117.08 3khw s ASP 740 Ca 0.02 1.25 0.00 0.00 0.71 0.00 0.00 52.55 54.53 3khw s ASP 740 Cb -0.09 -2.35 0.00 0.00 1.01 0.00 0.00 42.92 41.49 3khw s ASP 740 CO 0.02 0.09 0.00 -0.24 0.21 0.00 0.00 175.17 175.25