#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r4i s GLN 539 N 0.00 3.58 -0.14 -0.52 1.03 -1.26 -5.10 119.66 117.25 1r4i s GLN 539 Ca 0.00 -0.56 -0.23 0.00 0.04 0.00 0.00 55.36 54.61 1r4i s GLN 539 Cb 0.00 -2.92 -0.03 0.00 0.03 0.00 0.00 33.01 30.10 1r4i s GLN 539 CO 0.00 0.14 0.73 0.15 -2.54 0.00 0.00 175.29 173.77 1r4i s LYS 540 N 0.63 4.33 0.06 9.60 1.02 -1.26 -5.05 119.74 129.07 1r4i s LYS 540 Ca -0.03 0.87 0.08 0.00 0.02 0.00 0.00 55.97 56.91 1r4i s LYS 540 Cb -0.15 -3.53 -0.03 0.00 -0.52 0.00 0.00 37.83 33.60 1r4i s LYS 540 CO 0.02 -0.15 -0.18 0.95 -0.92 0.00 0.00 175.35 175.07 1r4i s THR 541 N 1.57 2.83 0.19 2.17 -4.23 -1.26 -1.68 115.64 115.22 1r4i s THR 541 Ca 0.36 -1.28 -0.32 0.00 -1.18 0.00 0.00 61.69 59.27 1r4i s THR 541 Cb -0.17 -2.23 -0.11 0.00 1.34 0.00 0.00 72.50 71.33 1r4i s THR 541 CO 0.14 0.26 1.70 0.00 -0.54 0.00 0.00 174.62 176.18 1r4i n LEU 543 N 4.13 0.00 -0.02 0.00 7.94 0.27 -2.49 117.00 126.84 1r4i n LEU 543 Ca 0.16 0.40 -0.03 0.00 -1.11 0.00 0.00 56.01 55.42 1r4i n LEU 543 Cb 0.36 -0.40 -0.01 0.00 0.53 0.00 0.00 43.42 43.90 1r4i n LEU 543 CO 0.63 -0.06 -0.23 -0.38 -1.11 0.00 0.00 177.39 176.24 1r4i n ILE 544 N -1.40 0.88 -0.06 1.96 2.08 -1.26 -4.89 119.36 116.67 1r4i n ILE 544 Ca 0.09 0.27 -0.10 0.00 0.56 0.00 0.00 62.75 63.57 1r4i n ILE 544 Cb 0.25 -1.73 -0.15 0.00 -0.75 0.00 0.00 39.64 37.26 1r4i n ILE 544 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 1r4i n GLY 546 N 1.67 2.14 3.31 0.00 0.00 -1.04 -2.03 105.19 109.24 1r4i n GLY 546 Ca -0.26 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.46 1r4i n GLY 546 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1r4i s ASP 547 N -1.53 -0.99 0.00 1.61 2.15 -1.26 -4.07 116.67 112.57 1r4i s ASP 547 Ca 0.00 0.87 -0.30 0.00 0.43 0.00 0.00 52.55 53.55 1r4i s ASP 547 Cb 0.00 -1.23 -0.07 0.00 -0.30 0.00 0.00 42.92 41.32 1r4i s ASP 547 CO 0.00 -5.32 1.78 -0.70 -0.17 0.00 0.00 175.17 170.76 1r4i s GLU 548 N -5.07 4.17 0.49 4.34 2.12 -1.26 -1.66 118.70 121.83 1r4i s GLU 548 Ca 0.69 2.38 -0.23 0.00 0.36 0.00 0.00 54.97 58.17 1r4i s GLU 548 Cb -0.13 -4.00 -0.06 0.00 0.26 0.00 0.00 34.13 30.19 1r4i s GLU 548 CO 0.58 -0.88 1.31 0.00 -0.54 0.00 0.00 175.26 175.73 1r4i s ALA 549 N 4.02 2.97 -0.12 6.30 0.00 -0.68 -4.42 121.76 129.83 1r4i s ALA 549 Ca 0.80 1.23 -0.11 0.00 0.00 0.00 0.00 51.96 53.88 1r4i s ALA 549 Cb -0.38 -3.51 -0.04 0.00 0.00 0.00 0.00 23.12 19.19 1r4i s ALA 549 CO 0.35 -1.09 -0.21 0.45 0.00 0.00 0.00 175.76 175.26 1r4i n SER 550 N -0.63 1.37 -2.63 0.00 2.88 0.78 -4.94 113.62 110.44 1r4i n SER 550 Ca 0.08 0.33 -0.01 0.00 -1.33 0.00 0.00 58.87 57.94 1r4i n SER 550 Cb 0.45 -0.70 0.01 0.00 -0.75 0.00 0.00 64.21 63.22 1r4i n SER 550 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1r4i n GLY 551 N 1.53 0.69 3.60 0.46 0.00 -1.24 -5.02 105.19 105.22 1r4i n GLY 551 Ca -0.09 -1.04 -0.43 0.00 0.00 0.00 0.00 46.02 44.46 1r4i n GLY 551 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r4i s ALA 552 N -1.68 3.13 -0.07 4.61 0.00 -1.26 -2.31 121.76 124.17 1r4i s ALA 552 Ca 0.17 -0.42 0.04 0.00 0.00 0.00 0.00 51.96 51.75 1r4i s ALA 552 Cb -0.01 -3.91 -0.00 0.00 0.00 0.00 0.00 23.12 19.19 1r4i s ALA 552 CO 0.02 -2.30 -0.22 -1.01 0.00 0.00 0.00 175.76 172.26 1r4i s HIS 553 N 4.66 2.25 0.00 0.00 3.76 -0.43 -4.76 115.29 120.78 1r4i s HIS 553 Ca 0.51 -0.80 0.00 0.00 -0.15 0.00 0.00 55.06 54.61 1r4i s HIS 553 Cb -0.08 -1.51 0.00 0.00 1.11 0.00 0.00 32.58 32.10 1r4i s HIS 553 CO 0.32 -0.30 0.00 0.66 -0.85 0.00 0.00 174.74 174.57 1r4i n TYR 554 N 3.34 0.00 0.00 1.40 4.01 -1.26 -2.15 117.16 122.49 1r4i n TYR 554 Ca -0.19 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.55 1r4i n TYR 554 Cb 0.53 -0.84 0.00 0.00 -0.31 0.00 0.00 39.34 38.72 1r4i n TYR 554 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1r4i n GLY 555 N -0.17 0.82 2.83 2.72 0.00 -1.26 -1.62 105.19 108.50 1r4i n GLY 555 Ca 0.00 0.04 -0.19 0.00 0.00 0.00 0.00 46.02 45.87 1r4i n GLY 555 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r4i n ALA 556 N 0.00 0.56 -1.90 4.61 0.00 -0.91 -4.96 120.51 117.90 1r4i n ALA 556 Ca 0.00 -1.74 -0.36 0.00 0.00 0.00 0.00 53.44 51.35 1r4i n ALA 556 Cb 0.00 1.28 -0.03 0.00 0.00 0.00 0.00 19.45 20.70 1r4i n ALA 556 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1r4i s LEU 557 N 0.00 3.29 0.34 0.00 1.43 -1.26 -1.31 118.68 121.16 1r4i s LEU 557 Ca 0.26 0.42 0.08 0.00 -1.03 0.00 0.00 54.13 53.86 1r4i s LEU 557 Cb 0.01 -2.53 -0.04 0.00 0.03 0.00 0.00 46.19 43.67 1r4i s LEU 557 CO 0.18 -2.60 0.20 0.42 0.23 0.00 0.00 176.35 174.78 1r4i s THR 558 N 10.19 3.23 0.67 5.49 -4.23 -0.98 -0.57 115.64 129.45 1r4i s THR 558 Ca 0.76 -1.57 -0.07 0.00 -1.18 0.00 0.00 61.69 59.63 1r4i s THR 558 Cb -0.13 -3.06 0.04 0.00 1.34 0.00 0.00 72.50 70.69 1r4i s THR 558 CO 0.19 -0.18 0.99 0.00 -0.54 0.00 0.00 174.62 175.09 1r4i h GLY 560 N -0.48 -1.37 0.21 0.00 0.00 -1.93 -2.43 103.07 97.07 1r4i h GLY 560 Ca -0.45 0.68 0.03 0.00 0.00 0.00 0.00 47.33 47.59 1r4i h GLY 560 CO 0.61 -0.42 -0.41 0.23 0.00 0.00 0.00 176.54 176.55 1r4i h SER 561 N -0.25 -1.22 -0.87 0.19 0.87 -1.97 -2.01 113.55 108.28 1r4i h SER 561 Ca 0.01 0.15 0.16 0.00 -1.23 0.00 0.00 61.79 60.88 1r4i h SER 561 Cb 0.30 0.47 -0.15 0.00 -0.44 0.00 0.00 62.40 62.58 1r4i h SER 561 CO -0.19 -0.46 -0.27 0.00 -0.53 0.00 0.00 176.83 175.38 1r4i h LYS 563 N 0.00 -0.14 0.21 0.00 3.64 -0.86 0.82 116.57 120.24 1r4i h LYS 563 Ca 0.36 0.01 0.01 0.00 -1.27 0.00 0.00 60.65 59.76 1r4i h LYS 563 Cb 0.58 0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 32.40 1r4i h LYS 563 CO -0.88 -0.09 -0.34 0.28 -2.27 0.00 0.00 179.45 176.15 1r4i h VAL 564 N -0.15 0.29 -0.80 2.00 2.07 -0.03 -2.33 116.25 117.29 1r4i h VAL 564 Ca 0.02 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.68 1r4i h VAL 564 Cb 0.19 0.29 -0.14 0.00 -1.52 0.00 0.00 31.29 30.12 1r4i h VAL 564 CO -0.16 0.00 -0.27 0.33 0.02 0.00 0.00 177.57 177.49 1r4i n PHE 565 N -5.44 0.13 0.00 1.57 -0.00 0.70 -1.58 117.46 112.84 1r4i n PHE 565 Ca -0.08 0.99 0.00 0.00 -0.00 0.00 0.00 57.45 58.36 1r4i n PHE 565 Cb 0.34 -0.87 0.00 0.00 -0.00 0.00 0.00 39.48 38.96 1r4i n PHE 565 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 1r4i n PHE 566 N -5.24 0.00 -0.06 -5.13 7.35 0.24 -2.43 117.46 112.18 1r4i n PHE 566 Ca 0.10 0.00 0.01 0.00 -0.76 0.00 0.00 57.45 56.80 1r4i n PHE 566 Cb 0.35 0.00 0.02 0.00 0.35 0.00 0.00 39.48 40.20 1r4i n PHE 566 CO 0.00 0.00 0.00 1.17 -0.76 0.00 0.00 176.76 177.17 1r4i n LYS 567 N -0.40 -0.02 0.00 -4.13 3.00 -0.83 0.15 118.16 115.92 1r4i n LYS 567 Ca 0.00 0.27 0.00 0.00 -0.00 0.00 0.00 58.31 58.58 1r4i n LYS 567 Cb 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 35.03 34.63 1r4i n LYS 567 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 1r4i n ARG 568 N -4.27 0.00 -0.30 1.64 1.74 -0.62 -3.53 116.66 111.32 1r4i n ARG 568 Ca 0.02 0.09 0.07 0.00 -0.77 0.00 0.00 57.85 57.26 1r4i n ARG 568 Cb 0.08 -0.97 0.22 0.00 -1.02 0.00 0.00 32.46 30.77 1r4i n ARG 568 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1r4i h ALA 569 N -2.01 1.28 -0.47 7.54 0.00 -0.59 -3.25 119.26 121.76 1r4i h ALA 569 Ca 0.00 0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1r4i h ALA 569 Cb 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1r4i h ALA 569 CO 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 179.25 179.18 1r4i n ALA 570 N -2.42 0.00 -3.64 0.00 0.00 0.39 -2.40 120.51 112.44 1r4i n ALA 570 Ca 0.17 0.00 -0.39 0.00 0.00 0.00 0.00 53.44 53.22 1r4i n ALA 570 Cb 0.42 0.11 -0.09 0.00 0.00 0.00 0.00 19.45 19.89 1r4i n ALA 570 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1r4i s GLU 571 N -1.94 2.49 0.00 0.00 2.56 -1.23 -4.99 118.70 115.59 1r4i s GLU 571 Ca 0.00 -2.09 0.00 0.00 0.00 0.00 0.00 54.97 52.88 1r4i s GLU 571 Cb 0.00 -3.83 0.00 0.00 2.00 0.00 0.00 34.13 32.30 1r4i s GLU 571 CO 0.00 -1.17 0.00 0.41 -0.56 0.00 0.00 175.26 173.94 1r4i n GLY 572 N 4.30 0.72 3.14 -1.50 0.00 -1.01 -4.95 105.19 105.89 1r4i n GLY 572 Ca 0.00 -0.77 -0.44 0.00 0.00 0.00 0.00 46.02 44.82 1r4i n GLY 572 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1r4i n LYS 573 N -0.12 3.88 -0.03 1.61 4.76 -1.26 -4.74 118.16 122.26 1r4i n LYS 573 Ca 0.00 -4.21 -0.15 0.00 -2.87 0.00 0.00 58.31 51.08 1r4i n LYS 573 Cb 0.00 -2.69 -0.13 0.00 -1.84 0.00 0.00 35.03 30.38 1r4i n LYS 573 CO 0.00 0.00 0.00 1.96 -1.37 0.00 0.00 177.40 177.99 1r4i h GLN 574 N 6.09 0.11 -5.71 1.97 1.08 -1.97 -3.48 115.11 113.19 1r4i h GLN 574 Ca 0.25 -0.15 -0.32 0.00 -1.45 0.00 0.00 58.65 56.98 1r4i h GLN 574 Cb 0.73 0.05 0.15 0.00 -0.05 0.00 0.00 27.48 28.36 1r4i h GLN 574 CO 1.30 0.99 -0.84 0.36 -0.95 0.00 0.00 178.83 179.68 1r4i n LYS 575 N -4.51 -3.63 -2.58 1.46 2.85 -1.26 -4.94 118.16 105.55 1r4i n LYS 575 Ca -0.10 0.77 -0.35 0.00 -1.05 0.00 0.00 58.31 57.57 1r4i n LYS 575 Cb 0.53 -5.49 -0.04 0.00 -0.65 0.00 0.00 35.03 29.38 1r4i n LYS 575 CO 0.00 0.00 0.00 0.71 -0.05 0.00 0.00 177.40 178.06 1r4i s TYR 576 N -3.44 3.21 -0.07 5.58 2.02 -1.26 -5.05 117.35 118.34 1r4i s TYR 576 Ca 0.27 1.63 0.04 0.00 -0.37 0.00 0.00 57.07 58.64 1r4i s TYR 576 Cb -0.05 -3.07 0.00 0.00 -0.40 0.00 0.00 41.96 38.44 1r4i s TYR 576 CO 0.77 -0.60 -0.19 -1.17 -1.57 0.00 0.00 175.55 172.79 1r4i s LEU 577 N -2.93 1.92 0.67 -1.29 0.20 -1.26 -4.69 118.68 111.30 1r4i s LEU 577 Ca 0.61 -0.43 -0.11 0.00 0.69 0.00 0.00 54.13 54.89 1r4i s LEU 577 Cb -0.19 -1.14 -0.01 0.00 -0.43 0.00 0.00 46.19 44.43 1r4i s LEU 577 CO 0.23 0.13 1.05 0.00 -0.29 0.00 0.00 176.35 177.48 1r4i n ALA 579 N -2.97 0.17 -1.22 0.00 0.00 -1.26 -4.99 120.51 110.23 1r4i n ALA 579 Ca 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 53.44 53.27 1r4i n ALA 579 Cb 0.54 0.01 0.00 0.00 0.00 0.00 0.00 19.45 20.00 1r4i n ALA 579 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1r4i n SER 580 N -3.13 0.00 -2.23 0.00 3.41 -1.26 -4.96 113.62 105.45 1r4i n SER 580 Ca -0.03 0.00 -0.26 0.00 -0.26 0.00 0.00 58.87 58.32 1r4i n SER 580 Cb 0.10 0.00 0.01 0.00 -0.26 0.00 0.00 64.21 64.06 1r4i n SER 580 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 1r4i n ARG 581 N 0.00 3.49 -3.95 4.33 1.74 -1.26 -4.96 116.66 116.05 1r4i n ARG 581 Ca 0.00 -4.26 -0.26 0.00 -0.77 0.00 0.00 57.85 52.56 1r4i n ARG 581 Cb 0.00 -2.27 -0.02 0.00 -1.02 0.00 0.00 32.46 29.15 1r4i n ARG 581 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 1r4i n ASN 582 N -0.62 -0.61 -1.02 0.55 3.02 -1.26 -4.83 115.26 110.50 1r4i n ASN 582 Ca 0.43 -0.99 -0.03 0.00 -0.03 0.00 0.00 54.58 53.96 1r4i n ASN 582 Cb 0.82 -3.12 -0.03 0.00 -0.61 0.00 0.00 39.78 36.84 1r4i n ASN 582 CO 0.00 0.00 0.00 -0.90 -2.62 0.00 0.00 177.26 173.74 1r4i n ASP 583 N -2.97 -0.30 -4.19 6.41 3.85 -1.26 -5.01 116.55 113.08 1r4i n ASP 583 Ca -0.28 -1.85 -0.29 0.00 -0.71 0.00 0.00 54.79 51.65 1r4i n ASP 583 Cb 0.67 0.08 0.25 0.00 -1.35 0.00 0.00 41.12 40.77 1r4i n ASP 583 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 1r4i s THR 585 N -2.56 2.83 -0.27 0.00 -4.23 -1.26 -5.02 115.64 105.13 1r4i s THR 585 Ca 0.68 -0.88 -0.14 0.00 -1.18 0.00 0.00 61.69 60.17 1r4i s THR 585 Cb -0.19 -2.35 -0.04 0.00 1.34 0.00 0.00 72.50 71.25 1r4i s THR 585 CO 0.61 0.32 0.34 -0.63 -0.54 0.00 0.00 174.62 174.72 1r4i s ILE 586 N 1.35 5.20 0.05 2.99 -1.09 -1.26 -4.88 121.20 123.56 1r4i s ILE 586 Ca 0.02 0.50 0.00 0.00 -2.23 0.00 0.00 60.65 58.95 1r4i s ILE 586 Cb -0.15 -3.67 -0.03 0.00 -1.58 0.00 0.00 42.46 37.03 1r4i s ILE 586 CO -0.06 0.18 -0.05 1.51 -1.23 0.00 0.00 174.94 175.30 1r4i s ASP 587 N 1.61 0.58 0.23 3.58 -4.77 -1.25 -4.54 116.67 112.12 1r4i s ASP 587 Ca 0.14 -0.73 0.17 0.00 -3.30 0.00 0.00 52.55 48.83 1r4i s ASP 587 Cb -0.16 0.11 0.78 0.00 -1.09 0.00 0.00 42.92 42.57 1r4i s ASP 587 CO 0.10 -0.39 0.82 1.17 0.70 0.00 0.00 175.17 177.57 1r4i n LYS 588 N 0.90 -0.02 -0.14 2.11 4.81 -0.86 0.54 118.16 125.51 1r4i n LYS 588 Ca -0.19 0.66 0.11 0.00 -0.87 0.00 0.00 58.31 58.02 1r4i n LYS 588 Cb 0.57 -1.29 0.28 0.00 0.02 0.00 0.00 35.03 34.61 1r4i n LYS 588 CO 0.00 0.00 0.00 1.19 1.17 0.00 0.00 177.40 179.76 1r4i n PHE 589 N -3.72 0.36 -1.09 5.64 3.72 -1.26 -4.29 117.46 116.81 1r4i n PHE 589 Ca 0.21 -0.18 0.00 0.00 -0.05 0.00 0.00 57.45 57.43 1r4i n PHE 589 Cb 0.82 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.36 1r4i n PHE 589 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1r4i n ARG 590 N 0.97 0.00 0.30 -1.08 1.74 0.19 -4.81 116.66 113.97 1r4i n ARG 590 Ca 0.18 -0.45 0.17 0.00 -0.77 0.00 0.00 57.85 56.98 1r4i n ARG 590 Cb 0.48 -0.45 0.94 0.00 -1.02 0.00 0.00 32.46 32.41 1r4i n ARG 590 CO 0.00 0.00 0.00 0.07 -1.52 0.00 0.00 177.63 176.18 1r4i h ARG 591 N 0.00 0.00 -0.08 5.56 0.11 -1.64 -1.56 114.38 116.77 1r4i h ARG 591 Ca 0.00 0.00 -0.15 0.00 0.10 0.00 0.00 59.98 59.93 1r4i h ARG 591 Cb 1.00 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.07 1r4i h ARG 591 CO 0.00 0.03 -0.60 0.87 0.10 0.00 0.00 179.97 180.38 1r4i h LYS 592 N 0.00 0.27 0.00 0.08 1.57 -1.88 -3.38 116.57 113.23 1r4i h LYS 592 Ca -0.00 -0.19 0.00 0.00 -1.87 0.00 0.00 60.65 58.59 1r4i h LYS 592 Cb 0.14 0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.47 1r4i h LYS 592 CO 0.00 0.79 0.00 0.09 -0.57 0.00 0.00 179.45 179.76 1r4i n ASN 593 N -3.88 0.00 -4.31 0.86 4.13 -0.59 -4.36 115.26 107.11 1r4i n ASN 593 Ca -0.02 0.55 -0.46 0.00 1.68 0.00 0.00 54.58 56.33 1r4i n ASN 593 Cb 0.62 -0.05 -0.04 0.00 -1.54 0.00 0.00 39.78 38.77 1r4i n ASN 593 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1r4i h PRO 595 N 8.16 -0.01 -0.08 0.00 0.11 -1.78 -1.99 132.00 136.41 1r4i h PRO 595 Ca -0.06 0.00 0.01 0.00 0.11 0.00 0.00 66.00 66.06 1r4i h PRO 595 Cb 1.06 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.16 1r4i h PRO 595 CO 0.86 -0.01 -0.07 1.03 -0.21 0.00 0.00 178.00 179.60 1r4i h SER 596 N -0.01 -0.24 -0.56 -2.05 0.87 -1.83 0.93 113.55 110.65 1r4i h SER 596 Ca 0.04 0.03 0.09 0.00 -1.23 0.00 0.00 61.79 60.73 1r4i h SER 596 Cb 0.08 0.10 -0.11 0.00 -0.44 0.00 0.00 62.40 62.03 1r4i h SER 596 CO -0.10 -0.04 -0.40 0.00 -0.53 0.00 0.00 176.83 175.76 1r4i h ARG 598 N -0.22 -0.02 -0.66 0.00 2.43 -0.43 0.39 114.38 115.88 1r4i h ARG 598 Ca 0.19 0.00 0.13 0.00 -0.81 0.00 0.00 59.98 59.50 1r4i h ARG 598 Cb 0.56 0.00 -0.12 0.00 -0.42 0.00 0.00 29.97 29.99 1r4i h ARG 598 CO -0.67 -0.01 -0.14 1.25 -1.51 0.00 0.00 179.97 178.88 1r4i h LEU 599 N -0.02 -0.58 -0.70 3.80 6.46 -0.40 0.25 115.31 124.13 1r4i h LEU 599 Ca 0.00 0.19 0.11 0.00 -0.12 0.00 0.00 57.88 58.07 1r4i h LEU 599 Cb 0.03 0.40 -0.08 0.00 -0.73 0.00 0.00 40.66 40.27 1r4i h LEU 599 CO -0.03 -0.21 0.30 -0.09 -0.62 0.00 0.00 178.44 177.79 1r4i h ARG 600 N 0.01 0.47 -0.92 1.25 2.43 0.56 0.43 114.38 118.61 1r4i h ARG 600 Ca 0.32 -0.03 0.13 0.00 -0.81 0.00 0.00 59.98 59.60 1r4i h ARG 600 Cb 0.50 -0.11 -0.07 0.00 -0.42 0.00 0.00 29.97 29.87 1r4i h ARG 600 CO -0.67 0.31 0.59 -0.22 -1.51 0.00 0.00 179.97 178.47 1r4i h LYS 601 N 0.48 0.76 0.47 0.20 3.64 0.32 0.62 116.57 123.07 1r4i h LYS 601 Ca 0.37 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.68 1r4i h LYS 601 Cb 0.48 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 32.13 1r4i h LYS 601 CO -0.34 0.51 -0.23 0.00 -2.27 0.00 0.00 179.45 177.12 1r4i h TYR 603 N -0.65 0.42 -0.17 0.00 0.05 -0.78 0.50 116.97 116.33 1r4i h TYR 603 Ca -0.06 0.02 -0.10 0.00 0.05 0.00 0.00 58.73 58.63 1r4i h TYR 603 Cb 0.49 -0.12 -0.00 0.00 1.01 0.00 0.00 36.73 38.11 1r4i h TYR 603 CO 0.11 -0.01 -0.29 1.49 -1.05 0.00 0.00 178.16 178.42 1r4i h GLU 604 N 0.21 0.50 0.00 4.88 4.81 -0.45 -2.41 114.58 122.13 1r4i h GLU 604 Ca 0.63 -0.31 0.00 0.00 -0.13 0.00 0.00 59.36 59.55 1r4i h GLU 604 Cb 1.98 0.03 0.00 0.00 0.63 0.00 0.00 28.75 31.39 1r4i h GLU 604 CO -0.22 0.91 0.00 0.00 -0.73 0.00 0.00 179.01 178.97 1r4i n ALA 605 N -2.48 1.44 -0.54 2.92 0.00 0.16 -4.81 120.51 117.19 1r4i n ALA 605 Ca -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.35 1r4i n ALA 605 Cb 0.47 -1.12 0.00 0.00 0.00 0.00 0.00 19.45 18.80 1r4i n ALA 605 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1r4i n GLY 606 N -0.71 0.97 3.58 0.00 0.00 -0.49 -4.88 105.19 103.66 1r4i n GLY 606 Ca 0.03 -0.41 -0.30 0.00 0.00 0.00 0.00 46.02 45.34 1r4i n GLY 606 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1r4i s MET 607 N -1.30 -1.12 0.00 1.61 -1.94 -1.04 -4.78 119.30 110.72 1r4i s MET 607 Ca 0.00 0.04 0.00 0.00 -1.71 0.00 0.00 55.69 54.02 1r4i s MET 607 Cb 0.00 -1.60 0.00 0.00 2.01 0.00 0.00 34.83 35.24 1r4i s MET 607 CO 0.00 -3.66 0.00 -2.37 -0.01 0.00 0.00 175.02 168.98 1r4i n THR 608 N -4.74 0.00 -0.05 2.05 5.66 -0.64 -4.80 114.28 111.75 1r4i n THR 608 Ca 0.12 0.00 -0.04 0.00 -3.05 0.00 0.00 64.05 61.08 1r4i n THR 608 Cb 0.59 0.00 -0.09 0.00 -1.55 0.00 0.00 70.33 69.28 1r4i n THR 608 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 175.07 172.20 1r4i n LEU 609 N 0.00 0.00 0.00 1.09 4.77 -1.26 -4.61 117.00 116.99 1r4i n LEU 609 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 1r4i n LEU 609 Cb 0.00 0.23 0.00 0.00 -2.33 0.00 0.00 43.42 41.32 1r4i n LEU 609 CO 0.00 0.23 0.00 0.61 -1.33 0.00 0.00 177.39 176.90 1r4i n GLY 610 N 2.22 -0.59 3.72 -0.72 0.00 -1.26 -5.10 105.19 103.47 1r4i n GLY 610 Ca -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.86 1r4i n GLY 610 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32