#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n3k h ALA 2 N 0.00 0.78 -0.91 3.04 0.00 -1.99 -1.68 119.26 118.50 1n3k h ALA 2 Ca 0.00 -0.39 -0.01 0.00 0.00 0.00 0.00 54.91 54.50 1n3k h ALA 2 Cb 0.00 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.60 1n3k h ALA 2 CO 0.00 0.65 0.51 0.93 0.00 0.00 0.00 179.25 181.35 1n3k h GLU 3 N 0.73 1.25 -0.65 0.00 4.39 -1.98 -0.77 114.58 117.55 1n3k h GLU 3 Ca 0.09 -0.13 -0.03 0.00 0.34 0.00 0.00 59.36 59.62 1n3k h GLU 3 Cb 0.80 -0.25 -0.03 0.00 -0.10 0.00 0.00 28.75 29.17 1n3k h GLU 3 CO 0.07 0.90 0.28 -0.92 -1.16 0.00 0.00 179.01 178.17 1n3k h TYR 4 N 1.26 0.97 -0.48 4.33 3.20 -1.77 0.97 116.97 125.45 1n3k h TYR 4 Ca 0.32 -0.06 0.02 0.00 3.14 0.00 0.00 58.73 62.14 1n3k h TYR 4 Cb -0.00 -0.29 -0.03 0.00 1.54 0.00 0.00 36.73 37.95 1n3k h TYR 4 CO 0.01 0.75 0.29 0.78 -1.64 0.00 0.00 178.16 178.35 1n3k h GLY 5 N 0.90 0.67 1.52 1.82 0.00 -0.37 -1.08 103.07 106.54 1n3k h GLY 5 Ca 0.22 -0.22 -0.13 0.00 0.00 0.00 0.00 47.33 47.19 1n3k h GLY 5 CO -0.02 0.20 -0.43 -0.84 0.00 0.00 0.00 176.54 175.45 1n3k h THR 6 N 0.59 1.31 0.22 4.70 2.02 -0.81 -1.61 112.91 119.33 1n3k h THR 6 Ca 0.19 -1.61 0.01 0.00 0.77 0.00 0.00 66.41 65.77 1n3k h THR 6 Cb -0.01 1.61 -0.03 0.00 -1.74 0.00 0.00 68.15 67.97 1n3k h THR 6 CO -0.07 0.50 -0.38 0.25 0.37 0.00 0.00 175.52 176.19 1n3k h LEU 7 N 0.43 -1.07 -1.07 2.58 5.85 0.18 1.22 115.31 123.42 1n3k h LEU 7 Ca 0.03 0.11 0.01 0.00 0.84 0.00 0.00 57.88 58.87 1n3k h LEU 7 Cb 0.93 0.39 -0.05 0.00 0.37 0.00 0.00 40.66 42.30 1n3k h LEU 7 CO 0.08 -0.48 0.63 -0.07 -0.34 0.00 0.00 178.44 178.25 1n3k h LEU 8 N -0.68 1.08 -0.88 2.25 4.07 -1.20 -1.49 115.31 118.47 1n3k h LEU 8 Ca 0.00 -0.03 -0.07 0.00 0.08 0.00 0.00 57.88 57.87 1n3k h LEU 8 Cb 0.66 -0.27 -0.02 0.00 1.08 0.00 0.00 40.66 42.11 1n3k h LEU 8 CO -0.16 0.78 0.08 -0.61 -1.08 0.00 0.00 178.44 177.45 1n3k h GLN 9 N 1.28 0.91 0.12 1.13 4.15 -0.36 0.04 115.11 122.38 1n3k h GLN 9 Ca 0.35 -0.23 -0.01 0.00 0.77 0.00 0.00 58.65 59.54 1n3k h GLN 9 Cb -0.14 -0.12 0.00 0.00 0.21 0.00 0.00 27.48 27.44 1n3k h GLN 9 CO -0.08 0.86 -0.06 -0.44 -1.93 0.00 0.00 178.83 177.18 1n3k h ASP 10 N 0.86 -0.14 0.02 -0.69 3.32 0.25 0.76 116.42 120.81 1n3k h ASP 10 Ca 0.18 -0.04 -0.07 0.00 0.02 0.00 0.00 57.03 57.11 1n3k h ASP 10 Cb 0.40 0.03 -0.01 0.00 0.22 0.00 0.00 39.33 39.97 1n3k h ASP 10 CO 0.01 -0.05 -0.21 0.17 -1.72 0.00 0.00 179.24 177.44 1n3k h LEU 11 N -0.21 0.33 -1.16 1.55 8.10 -1.34 -0.55 115.31 122.03 1n3k h LEU 11 Ca -0.02 -0.09 -0.01 0.00 0.11 0.00 0.00 57.88 57.87 1n3k h LEU 11 Cb 0.17 -0.09 -0.04 0.00 -0.44 0.00 0.00 40.66 40.26 1n3k h LEU 11 CO 0.03 0.55 0.43 0.74 -4.11 0.00 0.00 178.44 176.08 1n3k h THR 12 N 0.31 1.21 -0.08 0.15 2.02 -0.30 1.05 112.91 117.27 1n3k h THR 12 Ca 0.05 -0.49 -0.04 0.00 0.77 0.00 0.00 66.41 66.70 1n3k h THR 12 Cb 0.54 0.18 -0.01 0.00 -1.74 0.00 0.00 68.15 67.13 1n3k h THR 12 CO 0.04 0.23 -0.13 0.78 0.37 0.00 0.00 175.52 176.80 1n3k h ASN 13 N 1.02 0.12 -0.13 4.18 2.35 0.21 -0.55 115.58 122.78 1n3k h ASN 13 Ca 0.26 -0.02 0.00 0.00 -0.55 0.00 0.00 56.30 55.99 1n3k h ASN 13 Cb -0.02 -0.03 0.00 0.00 0.05 0.00 0.00 38.32 38.32 1n3k h ASN 13 CO -0.05 0.27 0.00 0.59 -1.65 0.00 0.00 177.43 176.60 1n3k n ASN 14 N -4.31 2.56 -4.62 5.81 3.02 0.47 -4.89 115.26 113.29 1n3k n ASN 14 Ca -0.01 -1.84 -0.40 0.00 -0.03 0.00 0.00 54.58 52.29 1n3k n ASN 14 Cb 0.24 -0.07 -0.07 0.00 -0.61 0.00 0.00 39.78 39.27 1n3k n ASN 14 CO 0.00 0.00 0.00 -0.51 -2.62 0.00 0.00 177.26 174.13 1n3k s ILE 15 N -1.86 5.04 0.41 2.41 -1.16 0.34 -4.97 121.20 121.40 1n3k s ILE 15 Ca 0.33 0.98 -0.04 0.00 -0.51 0.00 0.00 60.65 61.42 1n3k s ILE 15 Cb 0.20 -3.87 -0.04 0.00 0.61 0.00 0.00 42.46 39.37 1n3k s ILE 15 CO 0.31 0.07 0.67 0.42 -2.81 0.00 0.00 174.94 173.60 1n3k s THR 16 N 2.34 4.98 0.33 4.00 -4.23 -1.26 -4.83 115.64 116.98 1n3k s THR 16 Ca 0.23 -0.02 0.01 0.00 -1.18 0.00 0.00 61.69 60.73 1n3k s THR 16 Cb -0.16 -3.84 0.24 0.00 1.34 0.00 0.00 72.50 70.08 1n3k s THR 16 CO 0.09 -0.66 1.97 0.25 -0.54 0.00 0.00 174.62 175.72 1n3k h LEU 17 N 0.65 0.76 -0.10 4.79 5.85 -1.98 0.31 115.31 125.60 1n3k h LEU 17 Ca -0.48 -0.04 -0.05 0.00 0.84 0.00 0.00 57.88 58.15 1n3k h LEU 17 Cb 1.21 -0.19 -0.00 0.00 0.37 0.00 0.00 40.66 42.04 1n3k h LEU 17 CO 0.62 0.59 -0.12 -0.33 -0.34 0.00 0.00 178.44 178.86 1n3k h GLU 18 N 0.87 0.26 -0.70 1.25 3.07 -1.95 -2.85 114.58 114.52 1n3k h GLU 18 Ca 0.23 -0.14 0.00 0.00 -0.50 0.00 0.00 59.36 58.94 1n3k h GLU 18 Cb -0.02 0.01 -0.03 0.00 -0.84 0.00 0.00 28.75 27.87 1n3k h GLU 18 CO -0.04 0.69 0.44 -0.44 -1.40 0.00 0.00 179.01 178.26 1n3k h ASP 19 N -0.16 0.83 -0.26 1.42 3.32 -1.81 -2.34 116.42 117.42 1n3k h ASP 19 Ca 0.01 -0.04 0.03 0.00 0.02 0.00 0.00 57.03 57.06 1n3k h ASP 19 Cb 0.66 -0.21 -0.03 0.00 0.22 0.00 0.00 39.33 39.97 1n3k h ASP 19 CO 0.03 0.62 0.07 0.25 -1.72 0.00 0.00 179.24 178.50 1n3k h LEU 20 N 0.96 0.06 -2.24 1.55 6.46 -0.33 0.59 115.31 122.37 1n3k h LEU 20 Ca 0.26 0.03 0.05 0.00 -0.12 0.00 0.00 57.88 58.10 1n3k h LEU 20 Cb -0.07 0.03 -0.01 0.00 -0.73 0.00 0.00 40.66 39.89 1n3k h LEU 20 CO -0.05 0.07 0.17 -0.33 -0.62 0.00 0.00 178.44 177.67 1n3k h GLU 21 N 0.18 0.00 -0.15 1.25 5.08 -1.19 1.03 114.58 120.78 1n3k h GLU 21 Ca 0.12 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.34 1n3k h GLU 21 Cb 0.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.36 1n3k h GLU 21 CO -0.14 0.00 -0.45 0.37 -1.00 0.00 0.00 179.01 177.79 1n3k h GLN 22 N 0.00 0.58 -0.25 2.33 4.15 -0.68 0.93 115.11 122.17 1n3k h GLN 22 Ca 0.08 -0.41 -0.01 0.00 0.77 0.00 0.00 58.65 59.07 1n3k h GLN 22 Cb 0.41 0.07 -0.01 0.00 0.21 0.00 0.00 27.48 28.16 1n3k h GLN 22 CO -0.00 1.03 0.11 -0.07 -1.93 0.00 0.00 178.83 177.98 1n3k h LEU 23 N 0.22 0.33 -1.10 -2.39 3.38 0.64 -0.94 115.31 115.46 1n3k h LEU 23 Ca -0.01 -0.14 0.00 0.00 0.09 0.00 0.00 57.88 57.82 1n3k h LEU 23 Cb 1.07 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 41.69 1n3k h LEU 23 CO 0.10 0.38 0.56 0.11 0.09 0.00 0.00 178.44 179.68 1n3k h LYS 24 N 0.27 1.17 -0.88 1.13 1.57 0.10 0.67 116.57 120.60 1n3k h LYS 24 Ca 0.08 -0.08 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1n3k h LYS 24 Cb 0.14 -0.26 -0.04 0.00 0.08 0.00 0.00 32.23 32.15 1n3k h LYS 24 CO -0.01 0.79 0.55 0.77 -0.57 0.00 0.00 179.45 180.98 1n3k h SER 25 N 1.20 1.05 0.28 0.86 0.02 0.15 0.70 113.55 117.81 1n3k h SER 25 Ca 0.32 -0.06 -0.17 0.00 -0.84 0.00 0.00 61.79 61.05 1n3k h SER 25 Cb -0.10 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.16 1n3k h SER 25 CO -0.07 0.79 -0.66 0.00 -1.14 0.00 0.00 176.83 175.76 1n3k h ALA 26 N 1.30 0.71 -0.00 3.77 0.00 -0.21 -2.90 119.26 121.92 1n3k h ALA 26 Ca 0.32 -0.57 0.00 0.00 0.00 0.00 0.00 54.91 54.66 1n3k h ALA 26 Cb -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.64 1n3k h ALA 26 CO -0.06 0.75 -0.02 0.00 0.00 0.00 0.00 179.25 179.91 1n3k h LYS 28 N 0.49 0.33 0.12 0.00 1.79 0.55 1.70 116.57 121.56 1n3k h LYS 28 Ca 0.00 -0.02 -0.28 0.00 -2.18 0.00 0.00 60.65 58.17 1n3k h LYS 28 Cb 0.20 -0.08 0.01 0.00 -1.58 0.00 0.00 32.23 30.78 1n3k h LYS 28 CO 0.00 0.22 -1.22 0.93 -1.08 0.00 0.00 179.45 178.31 1n3k h GLU 29 N 0.35 0.38 0.05 3.15 5.08 -1.81 -3.39 114.58 118.38 1n3k h GLU 29 Ca 0.44 -0.57 -0.30 0.00 -1.00 0.00 0.00 59.36 57.93 1n3k h GLU 29 Cb 1.17 0.20 -0.03 0.00 0.50 0.00 0.00 28.75 30.59 1n3k h GLU 29 CO -0.14 1.25 -1.65 -0.25 -1.00 0.00 0.00 179.01 177.21 1n3k n ASP 30 N -3.63 1.98 -4.67 1.42 8.00 0.37 -4.93 116.55 115.09 1n3k n ASP 30 Ca -0.10 0.32 -0.35 0.00 0.71 0.00 0.00 54.79 55.37 1n3k n ASP 30 Cb 0.99 -0.91 -0.09 0.00 -0.02 0.00 0.00 41.12 41.09 1n3k n ASP 30 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 1n3k s ILE 31 N -2.45 4.67 0.27 0.53 -1.16 0.55 -5.07 121.20 118.53 1n3k s ILE 31 Ca -0.27 -0.09 -0.30 0.00 -0.51 0.00 0.00 60.65 59.48 1n3k s ILE 31 Cb 0.07 -3.05 -0.13 0.00 0.61 0.00 0.00 42.46 39.95 1n3k s ILE 31 CO 0.66 0.53 1.28 -2.65 -2.81 0.00 0.00 174.94 171.94 1n3k n PRO 32 N 2.93 1.83 0.05 3.50 -0.02 -1.26 -4.32 135.00 137.71 1n3k n PRO 32 Ca -0.18 0.65 0.02 0.00 -2.02 0.00 0.00 63.50 61.97 1n3k n PRO 32 Cb 0.53 -2.21 0.36 0.00 -0.02 0.00 0.00 33.50 32.16 1n3k n PRO 32 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 1n3k h SER 33 N 3.27 0.38 -0.06 2.55 0.87 -1.92 -1.65 113.55 116.99 1n3k h SER 33 Ca -0.44 -0.06 0.02 0.00 -1.23 0.00 0.00 61.79 60.08 1n3k h SER 33 Cb 1.30 -0.10 -0.00 0.00 -0.44 0.00 0.00 62.40 63.16 1n3k h SER 33 CO 0.69 0.45 0.06 -0.08 -0.53 0.00 0.00 176.83 177.42 1n3k h GLU 34 N 0.40 0.00 0.00 2.24 4.81 -2.00 -1.40 114.58 118.63 1n3k h GLU 34 Ca 0.09 0.00 -0.19 0.00 -0.13 0.00 0.00 59.36 59.13 1n3k h GLU 34 Cb 0.28 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.62 1n3k h GLU 34 CO 0.01 0.00 -1.87 1.63 -0.73 0.00 0.00 179.01 178.05 1n3k n LYS 35 N -4.02 0.65 -0.03 1.92 4.76 -0.73 -4.20 118.16 116.51 1n3k n LYS 35 Ca -0.01 0.04 0.07 0.00 -2.87 0.00 0.00 58.31 55.54 1n3k n LYS 35 Cb 0.16 -1.64 0.46 0.00 -1.84 0.00 0.00 35.03 32.16 1n3k n LYS 35 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 1n3k h SER 36 N 0.00 0.43 -0.71 4.39 0.87 -0.38 -2.06 113.55 116.09 1n3k h SER 36 Ca -0.24 -0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.28 1n3k h SER 36 Cb 1.64 -0.10 -0.03 0.00 -0.44 0.00 0.00 62.40 63.47 1n3k h SER 36 CO 0.03 0.29 0.31 -0.33 -0.53 0.00 0.00 176.83 176.60 1n3k h GLU 37 N 0.49 1.06 -0.06 2.24 5.08 -1.68 -2.34 114.58 119.38 1n3k h GLU 37 Ca 0.20 -0.17 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 1n3k h GLU 37 Cb 0.19 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1n3k h GLU 37 CO -0.05 0.85 0.00 -0.85 -1.00 0.00 0.00 179.01 177.96 1n3k n GLU 38 N -4.30 1.59 -2.56 2.33 0.28 -0.81 -4.55 120.64 112.61 1n3k n GLU 38 Ca 0.07 -0.87 -0.43 0.00 -0.16 0.00 0.00 57.16 55.77 1n3k n GLU 38 Cb 0.17 -1.45 0.00 0.00 1.43 0.00 0.00 31.44 31.59 1n3k n GLU 38 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 177.13 176.08 1n3k n ILE 39 N 0.06 4.23 1.02 3.84 5.41 -0.88 -4.64 119.36 128.41 1n3k n ILE 39 Ca 0.18 -4.43 0.12 0.00 1.00 0.00 0.00 62.75 59.63 1n3k n ILE 39 Cb 0.31 -2.42 0.32 0.00 -0.71 0.00 0.00 39.64 37.14 1n3k n ILE 39 CO 0.00 0.00 0.00 1.07 0.00 0.00 0.00 176.55 177.62 1n3k n THR 40 N 4.17 0.20 -3.74 1.39 5.66 -1.26 -4.81 114.28 115.88 1n3k n THR 40 Ca 0.40 -0.45 -0.14 0.00 -3.05 0.00 0.00 64.05 60.81 1n3k n THR 40 Cb 0.40 0.75 -0.08 0.00 -1.55 0.00 0.00 70.33 69.85 1n3k n THR 40 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 175.07 172.30 1n3k s THR 41 N -1.80 0.05 0.45 1.09 -1.32 -1.26 -4.69 115.64 108.15 1n3k s THR 41 Ca 0.34 -0.42 0.12 0.00 -1.21 0.00 0.00 61.69 60.52 1n3k s THR 41 Cb 0.20 -0.65 0.23 0.00 -1.51 0.00 0.00 72.50 70.77 1n3k s THR 41 CO 0.30 -0.23 2.05 1.23 -2.21 0.00 0.00 174.62 175.76 1n3k h GLY 42 N 3.79 0.21 0.99 6.08 0.00 -1.88 0.92 103.07 113.19 1n3k h GLY 42 Ca -0.29 -0.09 -0.06 0.00 0.00 0.00 0.00 47.33 46.88 1n3k h GLY 42 CO 0.40 0.09 0.07 1.76 0.00 0.00 0.00 176.54 178.86 1n3k h SER 43 N 0.20 0.82 -0.18 0.19 0.02 -1.91 0.50 113.55 113.19 1n3k h SER 43 Ca 0.05 -0.27 -0.05 0.00 -0.84 0.00 0.00 61.79 60.68 1n3k h SER 43 Cb 0.12 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.42 1n3k h SER 43 CO 0.00 0.88 -0.03 0.00 -1.14 0.00 0.00 176.83 176.54 1n3k h ALA 44 N 0.97 1.39 0.06 3.77 0.00 -1.29 0.25 119.26 124.40 1n3k h ALA 44 Ca 0.15 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 1n3k h ALA 44 Cb 0.42 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1n3k h ALA 44 CO 0.01 0.42 -0.03 2.35 0.00 0.00 0.00 179.25 182.01 1n3k h TRP 45 N 0.45 -0.07 -0.91 0.00 7.01 -0.53 -2.03 115.95 119.86 1n3k h TRP 45 Ca 0.10 -0.00 0.09 0.00 2.11 0.00 0.00 58.89 61.19 1n3k h TRP 45 Cb 0.35 0.02 -0.07 0.00 -2.10 0.00 0.00 29.16 27.36 1n3k h TRP 45 CO 0.01 0.44 0.59 0.74 -2.79 0.00 0.00 178.44 177.42 1n3k h PHE 46 N -0.95 1.00 -0.56 2.65 0.04 0.05 1.06 116.94 120.23 1n3k h PHE 46 Ca -0.01 0.03 -0.06 0.00 2.80 0.00 0.00 57.97 60.73 1n3k h PHE 46 Cb 0.54 -0.32 -0.02 0.00 2.20 0.00 0.00 35.95 38.35 1n3k h PHE 46 CO 0.13 0.47 0.12 0.77 -0.60 0.00 0.00 178.31 179.20 1n3k h SER 47 N 0.93 0.87 -0.13 2.17 0.02 -0.57 1.42 113.55 118.26 1n3k h SER 47 Ca 0.42 -0.24 -0.02 0.00 -0.84 0.00 0.00 61.79 61.11 1n3k h SER 47 Cb 0.37 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.68 1n3k h SER 47 CO -0.18 0.88 0.02 0.15 -1.14 0.00 0.00 176.83 176.56 1n3k h PHE 48 N 0.81 0.23 -0.46 3.45 3.57 -0.28 0.68 116.94 124.94 1n3k h PHE 48 Ca 0.18 -0.03 0.06 0.00 3.53 0.00 0.00 57.97 61.71 1n3k h PHE 48 Cb 0.36 -0.06 -0.05 0.00 2.79 0.00 0.00 35.95 38.99 1n3k h PHE 48 CO 0.03 0.40 0.15 -0.07 -2.23 0.00 0.00 178.31 176.59 1n3k h LEU 49 N -0.00 0.14 -0.67 0.59 4.07 0.15 -0.19 115.31 119.40 1n3k h LEU 49 Ca 0.04 0.06 -0.07 0.00 0.08 0.00 0.00 57.88 57.99 1n3k h LEU 49 Cb 0.29 0.05 -0.03 0.00 1.08 0.00 0.00 40.66 42.06 1n3k h LEU 49 CO 0.00 0.11 0.13 -0.33 -1.08 0.00 0.00 178.44 177.28 1n3k h GLU 50 N 0.32 1.09 -0.12 1.13 5.08 0.22 -2.04 114.58 120.25 1n3k h GLU 50 Ca 0.22 -0.28 0.04 0.00 -1.00 0.00 0.00 59.36 58.34 1n3k h GLU 50 Cb 0.23 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 29.34 1n3k h GLU 50 CO -0.23 0.99 0.10 0.77 -1.00 0.00 0.00 179.01 179.63 1n3k h SER 51 N 1.01 0.00 -4.78 1.42 0.02 0.16 -3.43 113.55 107.96 1n3k h SER 51 Ca 0.21 0.00 -0.26 0.00 -0.84 0.00 0.00 61.79 60.89 1n3k h SER 51 Cb 0.41 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.94 1n3k h SER 51 CO 0.01 0.00 -0.11 1.41 -1.14 0.00 0.00 176.83 177.00 1n3k n HIS 52 N -4.31 -1.48 -1.08 3.45 8.25 -0.20 -5.01 115.22 114.83 1n3k n HIS 52 Ca -0.00 -1.08 -0.25 0.00 -0.26 0.00 0.00 57.72 56.12 1n3k n HIS 52 Cb 0.21 -0.23 0.06 0.00 1.12 0.00 0.00 29.99 31.16 1n3k n HIS 52 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27 1n3k n ASN 53 N -2.12 6.88 -0.01 0.41 2.85 -1.26 -4.16 115.26 117.85 1n3k n ASN 53 Ca 0.01 -3.40 0.09 0.00 -0.11 0.00 0.00 54.58 51.17 1n3k n ASN 53 Cb 0.30 -1.01 -0.13 0.00 1.24 0.00 0.00 39.78 40.18 1n3k n ASN 53 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 1n3k n LYS 54 N -0.29 0.71 -3.25 1.20 4.76 -1.18 -4.92 118.16 115.19 1n3k n LYS 54 Ca 0.46 -0.12 -0.03 0.00 -2.87 0.00 0.00 58.31 55.74 1n3k n LYS 54 Cb 0.66 -1.41 -0.04 0.00 -1.84 0.00 0.00 35.03 32.40 1n3k n LYS 54 CO 0.00 0.00 0.00 -1.17 -1.37 0.00 0.00 177.40 174.86 1n3k s LEU 55 N -3.90 -1.04 0.00 -0.35 0.20 -1.13 -4.76 118.68 107.69 1n3k s LEU 55 Ca -0.03 0.37 -0.02 0.00 0.69 0.00 0.00 54.13 55.14 1n3k s LEU 55 Cb 0.12 1.60 0.04 0.00 -0.43 0.00 0.00 46.19 47.51 1n3k s LEU 55 CO 0.75 -0.29 0.22 0.47 -0.29 0.00 0.00 176.35 177.21 1n3k n ASP 56 N 5.39 0.10 0.17 3.68 8.00 -1.20 -4.07 116.55 128.62 1n3k n ASP 56 Ca -0.01 -1.13 0.13 0.00 0.71 0.00 0.00 54.79 54.49 1n3k n ASP 56 Cb 0.51 -0.16 0.35 0.00 -0.02 0.00 0.00 41.12 41.79 1n3k n ASP 56 CO 0.00 0.00 0.00 0.07 -0.39 0.00 0.00 177.20 176.88 1n3k h LYS 57 N 0.00 0.00 0.00 -1.24 5.09 -2.00 -3.31 116.57 115.11 1n3k h LYS 57 Ca -0.07 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.67 1n3k h LYS 57 Cb 0.22 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.55 1n3k h LYS 57 CO 0.06 0.00 -0.42 -3.47 -2.09 0.00 0.00 179.45 173.53 1n3k n ASP 58 N -2.65 2.11 -4.49 7.07 2.03 -1.26 -4.74 116.55 114.61 1n3k n ASP 58 Ca 0.04 -0.23 -0.43 0.00 0.52 0.00 0.00 54.79 54.68 1n3k n ASP 58 Cb 0.44 0.89 -0.06 0.00 -0.72 0.00 0.00 41.12 41.67 1n3k n ASP 58 CO 0.00 0.00 0.00 0.20 -1.92 0.00 0.00 177.20 175.48 1n3k s ASN 59 N -1.32 6.29 0.00 1.67 0.01 -1.25 -4.82 114.94 115.53 1n3k s ASN 59 Ca 0.00 -0.55 0.00 0.00 -0.71 0.00 0.00 52.86 51.60 1n3k s ASN 59 Cb 0.00 -2.32 0.00 0.00 0.41 0.00 0.00 41.25 39.34 1n3k s ASN 59 CO 0.00 -0.87 0.79 0.00 -1.51 0.00 0.00 177.10 175.51 1n3k n LEU 60 N 6.36 1.32 -0.26 0.60 -0.00 -1.26 -3.25 117.00 120.51 1n3k n LEU 60 Ca -0.03 -1.32 0.00 0.00 -0.00 0.00 0.00 56.01 54.66 1n3k n LEU 60 Cb 0.47 0.00 0.13 0.00 -0.00 0.00 0.00 43.42 44.01 1n3k n LEU 60 CO 0.55 0.33 1.12 -1.28 -0.00 0.00 0.00 177.39 178.11 1n3k h SER 61 N 0.00 0.64 -0.32 1.45 0.87 -1.93 0.68 113.55 114.95 1n3k h SER 61 Ca 0.00 0.03 -0.10 0.00 -1.23 0.00 0.00 61.79 60.49 1n3k h SER 61 Cb 0.59 -0.09 -0.01 0.00 -0.44 0.00 0.00 62.40 62.45 1n3k h SER 61 CO 0.00 0.40 -0.18 0.22 -0.53 0.00 0.00 176.83 176.74 1n3k h TYR 62 N 0.77 0.80 -0.07 2.24 3.20 -1.87 -2.33 116.97 119.71 1n3k h TYR 62 Ca 0.34 -0.21 -0.06 0.00 3.14 0.00 0.00 58.73 61.94 1n3k h TYR 62 Cb 0.23 -0.18 0.00 0.00 1.54 0.00 0.00 36.73 38.32 1n3k h TYR 62 CO -0.07 0.92 -0.19 -0.84 -1.64 0.00 0.00 178.16 176.35 1n3k h ILE 63 N 0.45 1.42 -0.69 1.81 3.07 -1.77 -2.62 117.51 119.18 1n3k h ILE 63 Ca 0.07 -1.53 0.20 0.00 1.55 0.00 0.00 64.86 65.14 1n3k h ILE 63 Cb 0.72 2.24 -0.03 0.00 -0.27 0.00 0.00 36.82 39.48 1n3k h ILE 63 CO 0.05 0.43 0.50 -0.08 -1.05 0.00 0.00 178.15 178.00 1n3k h GLU 64 N -0.23 0.00 -0.28 0.16 4.81 0.31 0.55 114.58 119.91 1n3k h GLU 64 Ca -0.00 0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 59.13 1n3k h GLU 64 Cb 0.79 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.17 1n3k h GLU 64 CO 0.04 0.00 -0.22 1.25 -0.73 0.00 0.00 179.01 179.35 1n3k h HIS 65 N 0.00 0.76 0.03 0.92 2.76 -1.17 0.17 115.15 118.61 1n3k h HIS 65 Ca 0.33 -0.21 0.01 0.00 -2.20 0.00 0.00 60.37 58.29 1n3k h HIS 65 Cb 1.32 -0.16 -0.01 0.00 1.55 0.00 0.00 27.41 30.10 1n3k h HIS 65 CO 0.00 0.92 -0.08 0.82 -1.30 0.00 0.00 177.93 178.30 1n3k h ILE 66 N 0.37 0.80 -0.01 6.26 1.08 0.38 0.95 117.51 127.35 1n3k h ILE 66 Ca 0.05 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.50 1n3k h ILE 66 Cb 0.77 0.80 -0.00 0.00 -3.07 0.00 0.00 36.82 35.33 1n3k h ILE 66 CO 0.06 0.00 -0.08 -0.26 -0.69 0.00 0.00 178.15 177.18 1n3k h PHE 67 N -0.15 0.01 0.15 1.37 0.04 -1.02 0.48 116.94 117.82 1n3k h PHE 67 Ca 0.02 -0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.78 1n3k h PHE 67 Cb 0.17 -0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.32 1n3k h PHE 67 CO -0.13 0.09 -0.07 1.49 -0.60 0.00 0.00 178.31 179.08 1n3k h GLU 68 N 0.01 -0.20 -0.03 1.51 4.81 0.80 -3.28 114.58 118.20 1n3k h GLU 68 Ca 0.00 0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.20 1n3k h GLU 68 Cb 0.15 0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.57 1n3k h GLU 68 CO 0.01 0.20 -0.18 -0.84 -0.73 0.00 0.00 179.01 177.48 1n3k h ILE 69 N -0.92 1.15 -3.89 2.32 3.07 0.10 -3.42 117.51 115.92 1n3k h ILE 69 Ca -0.02 -0.69 -0.47 0.00 1.55 0.00 0.00 64.86 65.23 1n3k h ILE 69 Cb 0.49 1.32 -0.02 0.00 -0.27 0.00 0.00 36.82 38.35 1n3k h ILE 69 CO 0.03 0.20 0.33 -0.55 -1.05 0.00 0.00 178.15 177.12 1n3k s SER 70 N -6.97 7.28 -1.50 2.16 0.15 0.17 -4.94 113.70 110.05 1n3k s SER 70 Ca -0.04 1.80 -0.09 0.00 0.70 0.00 0.00 55.95 58.32 1n3k s SER 70 Cb 0.16 -2.57 -0.08 0.00 -1.71 0.00 0.00 66.02 61.82 1n3k s SER 70 CO 0.71 -0.09 2.95 0.54 1.20 0.00 0.00 173.24 178.54 1n3k n ARG 71 N 0.44 3.70 -3.16 5.44 5.12 -1.26 -4.48 116.66 122.45 1n3k n ARG 71 Ca 0.02 -2.26 -0.21 0.00 -1.93 0.00 0.00 57.85 53.47 1n3k n ARG 71 Cb 0.51 -2.74 -0.05 0.00 -1.16 0.00 0.00 32.46 29.02 1n3k n ARG 71 CO 0.00 0.00 0.00 -2.13 -1.93 0.00 0.00 177.63 173.57 1n3k n ARG 72 N 3.32 0.79 0.32 5.56 3.00 -1.26 -4.97 116.66 123.43 1n3k n ARG 72 Ca 0.75 -3.18 0.21 0.00 -0.00 0.00 0.00 57.85 55.63 1n3k n ARG 72 Cb 0.27 -1.36 1.08 0.00 0.00 0.00 0.00 32.46 32.46 1n3k n ARG 72 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.63 176.63 1n3k h PRO 73 N 3.71 0.00 -0.71 -0.14 0.13 -1.78 -2.53 132.00 130.67 1n3k h PRO 73 Ca 0.07 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 65.14 1n3k h PRO 73 Cb 0.91 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.01 1n3k h PRO 73 CO 0.46 0.01 0.24 -0.44 -0.23 0.00 0.00 178.00 178.03 1n3k h ASP 74 N 0.00 1.01 -0.05 1.44 3.32 -1.93 0.63 116.42 120.85 1n3k h ASP 74 Ca -0.00 -0.18 -0.06 0.00 0.02 0.00 0.00 57.03 56.82 1n3k h ASP 74 Cb 0.12 -0.26 0.00 0.00 0.22 0.00 0.00 39.33 39.41 1n3k h ASP 74 CO 0.00 0.93 -0.20 -0.07 -1.72 0.00 0.00 179.24 178.18 1n3k h LEU 75 N 1.05 0.25 -0.90 1.55 4.07 -1.82 -2.96 115.31 116.55 1n3k h LEU 75 Ca 0.23 -0.64 0.09 0.00 0.08 0.00 0.00 57.88 57.64 1n3k h LEU 75 Cb 0.27 -0.07 -0.07 0.00 1.08 0.00 0.00 40.66 41.86 1n3k h LEU 75 CO -0.01 0.85 0.55 0.25 -1.08 0.00 0.00 178.44 179.01 1n3k h LEU 76 N -0.33 0.84 -0.75 1.67 5.85 -1.38 -1.16 115.31 120.05 1n3k h LEU 76 Ca -0.01 0.03 0.08 0.00 0.84 0.00 0.00 57.88 58.82 1n3k h LEU 76 Cb 0.84 -0.14 -0.06 0.00 0.37 0.00 0.00 40.66 41.67 1n3k h LEU 76 CO 0.04 0.50 0.42 0.74 -0.34 0.00 0.00 178.44 179.80 1n3k h THR 77 N 0.95 0.94 -0.66 1.05 2.02 0.30 0.97 112.91 118.48 1n3k h THR 77 Ca 0.42 -0.25 -0.07 0.00 0.77 0.00 0.00 66.41 67.28 1n3k h THR 77 Cb 0.30 0.14 -0.03 0.00 -1.74 0.00 0.00 68.15 66.82 1n3k h THR 77 CO -0.22 0.13 0.15 0.24 0.37 0.00 0.00 175.52 176.20 1n3k h MET 78 N 0.74 1.05 -0.25 6.66 2.86 -1.06 1.31 114.93 126.23 1n3k h MET 78 Ca 0.35 -0.25 -0.08 0.00 -2.06 0.00 0.00 59.70 57.66 1n3k h MET 78 Cb 0.27 -0.14 -0.01 0.00 0.06 0.00 0.00 31.60 31.78 1n3k h MET 78 CO -0.22 0.94 -0.16 0.28 1.06 0.00 0.00 176.91 178.81 1n3k h VAL 79 N 1.00 1.31 0.10 -2.22 2.07 -0.62 0.65 116.25 118.53 1n3k h VAL 79 Ca 0.21 -1.27 -0.00 0.00 0.82 0.00 0.00 66.70 66.45 1n3k h VAL 79 Cb 0.37 1.59 0.00 0.00 -1.52 0.00 0.00 31.29 31.72 1n3k h VAL 79 CO 0.00 0.40 -0.05 0.58 0.02 0.00 0.00 177.57 178.52 1n3k h VAL 80 N 0.27 1.05 -0.71 2.57 2.07 0.13 -1.37 116.25 120.26 1n3k h VAL 80 Ca 0.05 -0.56 -0.01 0.00 0.82 0.00 0.00 66.70 67.00 1n3k h VAL 80 Cb 0.68 1.41 -0.03 0.00 -1.52 0.00 0.00 31.29 31.82 1n3k h VAL 80 CO 0.04 0.14 0.40 0.44 0.02 0.00 0.00 177.57 178.61 1n3k h ASP 81 N -0.39 0.86 -0.54 0.57 3.32 0.17 -2.16 116.42 118.25 1n3k h ASP 81 Ca -0.01 -0.06 -0.03 0.00 0.02 0.00 0.00 57.03 56.95 1n3k h ASP 81 Cb 0.33 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.63 1n3k h ASP 81 CO 0.02 0.69 0.23 0.22 -1.72 0.00 0.00 179.24 178.68 1n3k h TYR 82 N 0.98 0.82 -0.67 4.55 5.03 -0.73 0.38 116.97 127.32 1n3k h TYR 82 Ca 0.25 -0.06 0.14 0.00 2.58 0.00 0.00 58.73 61.65 1n3k h TYR 82 Cb 0.01 -0.25 -0.11 0.00 1.55 0.00 0.00 36.73 37.93 1n3k h TYR 82 CO 0.01 0.66 0.07 -0.09 -1.32 0.00 0.00 178.16 177.49 1n3k h ARG 83 N 0.74 0.17 0.05 1.82 1.12 -0.57 0.21 114.38 117.92 1n3k h ARG 83 Ca 0.18 -0.01 -0.23 0.00 -1.11 0.00 0.00 59.98 58.81 1n3k h ARG 83 Cb 0.18 -0.04 0.02 0.00 -0.01 0.00 0.00 29.97 30.13 1n3k h ARG 83 CO -0.02 0.11 -0.92 1.15 -3.11 0.00 0.00 179.97 177.18 1n3k h THR 84 N 0.17 1.36 -0.06 0.20 2.02 -1.40 -2.77 112.91 112.43 1n3k h THR 84 Ca 0.37 -2.29 -0.01 0.00 0.77 0.00 0.00 66.41 65.25 1n3k h THR 84 Cb 0.61 2.65 -0.00 0.00 -1.74 0.00 0.00 68.15 69.67 1n3k h THR 84 CO -0.53 0.68 0.02 0.08 0.37 0.00 0.00 175.52 176.14 1n3k h ARG 85 N 0.09 0.10 0.00 6.66 0.11 -0.06 0.10 114.38 121.38 1n3k h ARG 85 Ca -0.13 -0.02 -0.11 0.00 0.10 0.00 0.00 59.98 59.82 1n3k h ARG 85 Cb 1.62 -0.01 -0.02 0.00 1.11 0.00 0.00 29.97 32.67 1n3k h ARG 85 CO 0.18 0.28 -0.51 0.28 0.10 0.00 0.00 179.97 180.30 1n3k h VAL 86 N -0.10 1.23 -0.70 0.08 2.07 -0.78 -0.80 116.25 117.25 1n3k h VAL 86 Ca 0.02 -1.82 -0.05 0.00 0.82 0.00 0.00 66.70 65.66 1n3k h VAL 86 Cb 0.23 2.02 -0.03 0.00 -1.52 0.00 0.00 31.29 31.99 1n3k h VAL 86 CO -0.00 0.50 0.22 0.25 0.02 0.00 0.00 177.57 178.56 1n3k h LEU 87 N 0.00 1.00 -0.63 2.57 7.12 -1.24 1.23 115.31 125.35 1n3k h LEU 87 Ca -0.01 -0.18 -0.15 0.00 0.13 0.00 0.00 57.88 57.68 1n3k h LEU 87 Cb 0.98 -0.26 -0.01 0.00 -0.53 0.00 0.00 40.66 40.83 1n3k h LEU 87 CO 0.07 0.93 -0.65 0.50 -0.13 0.00 0.00 178.44 179.16 1n3k h LYS 88 N 1.03 0.16 0.01 1.25 1.63 -0.22 -3.24 116.57 117.19 1n3k h LYS 88 Ca 0.23 -0.12 -0.05 0.00 -0.85 0.00 0.00 60.65 59.86 1n3k h LYS 88 Cb 0.28 0.02 0.00 0.00 -0.60 0.00 0.00 32.23 31.94 1n3k h LYS 88 CO -0.01 0.75 -0.20 0.82 -3.45 0.00 0.00 179.45 177.36 1n3k h ILE 89 N 0.11 1.60 -0.18 2.00 2.04 -0.45 -3.34 117.51 119.31 1n3k h ILE 89 Ca -0.01 -2.03 -0.69 0.00 1.00 0.00 0.00 64.86 63.13 1n3k h ILE 89 Cb 1.16 2.92 -0.01 0.00 -0.74 0.00 0.00 36.82 40.15 1n3k h ILE 89 CO 0.09 0.55 3.48 -1.20 0.00 0.00 0.00 178.15 181.07 1n3k n SER 90 N -4.54 7.42 -4.55 1.72 7.64 0.42 -4.88 113.62 116.85 1n3k n SER 90 Ca -0.10 -2.71 -0.37 0.00 1.01 0.00 0.00 58.87 56.70 1n3k n SER 90 Cb 0.50 -1.56 -0.03 0.00 -1.01 0.00 0.00 64.21 62.11 1n3k n SER 90 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 1n3k s GLU 91 N 1.99 2.56 -0.78 1.43 2.02 -1.25 -4.84 118.70 119.83 1n3k s GLU 91 Ca 0.62 0.59 -0.26 0.00 0.02 0.00 0.00 54.97 55.93 1n3k s GLU 91 Cb 0.17 -4.48 0.01 0.00 0.10 0.00 0.00 34.13 29.93 1n3k s GLU 91 CO -0.07 -2.87 1.53 -1.21 0.02 0.00 0.00 175.26 172.66 1n3k s GLU 92 N 7.17 3.05 -0.00 1.61 2.02 -1.26 -4.69 118.70 126.60 1n3k s GLU 92 Ca 0.70 -0.19 -0.04 0.00 0.02 0.00 0.00 54.97 55.47 1n3k s GLU 92 Cb -0.12 -4.55 -0.01 0.00 0.10 0.00 0.00 34.13 29.55 1n3k s GLU 92 CO 0.19 -2.44 -0.08 -0.25 0.02 0.00 0.00 175.26 172.70 1n3k n ASP 93 N 10.65 0.81 -0.32 -0.19 8.00 -1.26 -4.73 116.55 129.50 1n3k n ASP 93 Ca 0.17 0.12 0.13 0.00 0.71 0.00 0.00 54.79 55.92 1n3k n ASP 93 Cb 0.50 -0.36 0.35 0.00 -0.02 0.00 0.00 41.12 41.59 1n3k n ASP 93 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1n3k n GLU 94 N -3.27 1.02 0.11 -1.24 1.02 -1.26 -3.95 120.64 113.07 1n3k n GLU 94 Ca -0.03 -0.64 -0.03 0.00 -0.02 0.00 0.00 57.16 56.44 1n3k n GLU 94 Cb 0.11 -1.49 0.15 0.00 -0.02 0.00 0.00 31.44 30.20 1n3k n GLU 94 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 1n3k h LEU 95 N 1.56 0.17 -0.59 -4.62 3.38 -1.88 -2.68 115.31 110.65 1n3k h LEU 95 Ca 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.88 1n3k h LEU 95 Cb 0.54 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.24 1n3k h LEU 95 CO 0.00 0.72 0.00 0.47 0.09 0.00 0.00 178.44 179.72 1n3k n ASP 96 N -3.86 0.78 -4.79 -0.43 8.00 -1.25 -4.89 116.55 110.10 1n3k n ASP 96 Ca -0.02 -2.03 -0.32 0.00 0.71 0.00 0.00 54.79 53.14 1n3k n ASP 96 Cb 0.60 -0.17 0.06 0.00 -0.02 0.00 0.00 41.12 41.59 1n3k n ASP 96 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1n3k s THR 97 N -1.72 3.59 -2.08 -3.53 -4.23 -1.01 -4.93 115.64 101.72 1n3k s THR 97 Ca 0.07 0.59 0.20 0.00 -1.18 0.00 0.00 61.69 61.37 1n3k s THR 97 Cb 0.04 -3.16 0.53 0.00 1.34 0.00 0.00 72.50 71.25 1n3k s THR 97 CO 0.04 -0.60 1.70 0.29 -0.54 0.00 0.00 174.62 175.51 1n3k n LYS 98 N -2.98 1.20 -2.81 3.99 4.01 -1.26 -4.81 118.16 115.50 1n3k n LYS 98 Ca 0.09 -0.30 -0.42 0.00 -0.51 0.00 0.00 58.31 57.16 1n3k n LYS 98 Cb 0.53 -1.33 -0.03 0.00 -0.51 0.00 0.00 35.03 33.68 1n3k n LYS 98 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 1n3k s LEU 99 N -1.61 4.08 0.00 -0.35 1.02 -1.26 -4.96 118.68 115.59 1n3k s LEU 99 Ca 0.30 1.11 0.00 0.00 0.02 0.00 0.00 54.13 55.57 1n3k s LEU 99 Cb 0.15 -3.31 0.00 0.00 0.02 0.00 0.00 46.19 43.04 1n3k s LEU 99 CO 0.24 -0.60 0.00 0.35 0.02 0.00 0.00 176.35 176.36 1n3k n THR 100 N 5.34 0.00 -2.99 5.49 -2.24 -1.26 -4.92 114.28 113.70 1n3k n THR 100 Ca 0.08 0.00 -0.44 0.00 -2.27 0.00 0.00 64.05 61.42 1n3k n THR 100 Cb 0.47 -0.62 -0.03 0.00 -2.10 0.00 0.00 70.33 68.05 1n3k n THR 100 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 1n3k s ARG 101 N 0.00 3.36 -0.49 -0.78 1.81 -1.26 -4.91 118.95 116.68 1n3k s ARG 101 Ca 0.00 -1.52 0.07 0.00 -1.72 0.00 0.00 55.73 52.56 1n3k s ARG 101 Cb 0.00 -4.57 0.24 0.00 -0.45 0.00 0.00 34.95 30.18 1n3k s ARG 101 CO 0.00 -1.69 0.60 -0.89 -0.68 0.00 0.00 175.30 172.64 1n3k n ILE 102 N 5.46 0.47 -0.07 1.52 -0.00 -1.26 -4.95 119.36 120.52 1n3k n ILE 102 Ca 0.09 -4.45 0.24 0.00 -0.00 0.00 0.00 62.75 58.63 1n3k n ILE 102 Cb 0.47 -2.00 0.71 0.00 -0.00 0.00 0.00 39.64 38.82 1n3k n ILE 102 CO 0.00 0.00 0.00 1.55 -0.00 0.00 0.00 176.55 178.10 1n3k h PRO 103 N 4.17 0.00 -0.47 0.38 0.13 -1.88 1.08 132.00 135.41 1n3k h PRO 103 Ca 0.13 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 65.20 1n3k h PRO 103 Cb 0.80 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.91 1n3k h PRO 103 CO 0.60 0.00 0.07 0.77 -0.23 0.00 0.00 178.00 179.21 1n3k h SER 104 N 0.00 0.68 0.00 1.44 0.02 -2.01 -3.39 113.55 110.29 1n3k h SER 104 Ca 0.32 -0.13 0.00 0.00 -0.84 0.00 0.00 61.79 61.14 1n3k h SER 104 Cb 1.35 -0.18 0.00 0.00 0.14 0.00 0.00 62.40 63.71 1n3k h SER 104 CO -0.00 0.70 -0.19 0.00 -1.14 0.00 0.00 176.83 176.20 1n3k n ALA 105 N -2.47 1.49 -2.16 3.77 0.00 0.18 -5.01 120.51 116.30 1n3k n ALA 105 Ca 0.03 -0.25 -0.40 0.00 0.00 0.00 0.00 53.44 52.82 1n3k n ALA 105 Cb 0.24 0.04 -0.05 0.00 0.00 0.00 0.00 19.45 19.68 1n3k n ALA 105 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1n3k s LYS 106 N -1.50 4.61 0.55 0.00 1.02 0.35 -5.06 119.74 119.71 1n3k s LYS 106 Ca -0.05 1.23 0.01 0.00 0.02 0.00 0.00 55.97 57.18 1n3k s LYS 106 Cb 0.01 -3.33 0.03 0.00 -0.52 0.00 0.00 37.83 34.02 1n3k s LYS 106 CO 0.08 0.38 0.78 0.15 -0.92 0.00 0.00 175.35 175.83 1n3k s LYS 107 N -0.51 2.56 -0.15 1.68 1.02 -1.26 -2.91 119.74 120.16 1n3k s LYS 107 Ca 0.40 -0.73 -0.05 0.00 0.02 0.00 0.00 55.97 55.60 1n3k s LYS 107 Cb -0.23 -2.47 -0.04 0.00 -0.52 0.00 0.00 37.83 34.57 1n3k s LYS 107 CO 0.27 -0.72 0.04 1.52 -0.92 0.00 0.00 175.35 175.54 1n3k s TYR 108 N -2.78 3.22 -0.24 3.18 1.13 -1.26 -4.98 117.35 115.61 1n3k s TYR 108 Ca 0.57 0.07 0.14 0.00 -1.41 0.00 0.00 57.07 56.43 1n3k s TYR 108 Cb -0.10 -1.98 0.72 0.00 -1.10 0.00 0.00 41.96 39.49 1n3k s TYR 108 CO 0.39 0.23 1.67 0.36 -2.51 0.00 0.00 175.55 175.69 1n3k n LYS 109 N 3.11 4.00 -0.15 -3.49 2.85 -1.26 -4.48 118.16 118.75 1n3k n LYS 109 Ca -0.17 -3.07 0.20 0.00 -1.05 0.00 0.00 58.31 54.22 1n3k n LYS 109 Cb 0.53 -2.13 0.60 0.00 -0.65 0.00 0.00 35.03 33.37 1n3k n LYS 109 CO 0.00 0.00 0.00 -0.44 -0.05 0.00 0.00 177.40 176.91 1n3k h ASP 110 N 3.00 0.22 -3.40 -5.58 3.32 -2.06 -3.36 116.42 108.56 1n3k h ASP 110 Ca 0.07 0.02 -0.59 0.00 0.02 0.00 0.00 57.03 56.55 1n3k h ASP 110 Cb 1.91 -0.02 -0.09 0.00 0.22 0.00 0.00 39.33 41.35 1n3k h ASP 110 CO 0.47 0.10 0.04 -0.63 -1.72 0.00 0.00 179.24 177.51 1n3k s ILE 111 N -5.23 5.07 -0.17 0.35 1.01 -1.26 -5.05 121.20 115.93 1n3k s ILE 111 Ca -0.07 1.14 -0.16 0.00 0.00 0.00 0.00 60.65 61.56 1n3k s ILE 111 Cb 0.21 -3.92 -0.04 0.00 0.01 0.00 0.00 42.46 38.72 1n3k s ILE 111 CO 0.76 0.18 0.40 -0.63 0.00 0.00 0.00 174.94 175.65 1n3k s ILE 112 N 1.49 5.22 -0.58 2.92 -1.09 -1.26 -5.03 121.20 122.86 1n3k s ILE 112 Ca 0.29 0.75 -0.23 0.00 -2.23 0.00 0.00 60.65 59.23 1n3k s ILE 112 Cb -0.16 -3.73 0.05 0.00 -1.58 0.00 0.00 42.46 37.04 1n3k s ILE 112 CO 0.11 0.31 0.91 -0.13 -1.23 0.00 0.00 174.94 174.91 1n3k s ARG 113 N 0.90 3.23 0.13 2.79 3.00 -1.26 -5.03 118.95 122.70 1n3k s ARG 113 Ca 0.21 -0.55 -0.25 0.00 0.00 0.00 0.00 55.73 55.14 1n3k s ARG 113 Cb -0.14 -4.12 -0.07 0.00 0.00 0.00 0.00 34.95 30.61 1n3k s ARG 113 CO 0.08 -1.57 0.77 -0.65 0.00 0.00 0.00 175.30 173.93 1n3k s GLN 114 N 3.81 4.53 0.00 3.54 1.11 -1.26 -4.96 119.66 126.43 1n3k s GLN 114 Ca 0.25 1.12 0.29 0.00 0.01 0.00 0.00 55.36 57.03 1n3k s GLN 114 Cb -0.15 -3.29 1.67 0.00 -1.01 0.00 0.00 33.01 30.23 1n3k s GLN 114 CO 0.15 0.49 2.05 -2.30 0.01 0.00 0.00 175.29 175.70 1n3k n PRO 115 N 1.95 0.80 -2.38 2.91 -0.02 -1.26 -4.67 135.00 132.33 1n3k n PRO 115 Ca -0.05 0.01 -0.37 0.00 -2.02 0.00 0.00 63.50 61.07 1n3k n PRO 115 Cb 0.49 -1.50 -0.04 0.00 -0.02 0.00 0.00 33.50 32.44 1n3k n PRO 115 CO 0.00 0.00 0.00 -1.12 1.98 0.00 0.00 175.50 176.36 1n3k s SER 116 N -2.13 6.00 -1.15 2.55 0.01 -1.26 -4.89 113.70 112.83 1n3k s SER 116 Ca 0.40 -0.99 -0.22 0.00 1.31 0.00 0.00 55.95 56.45 1n3k s SER 116 Cb 0.20 -2.56 -0.03 0.00 0.21 0.00 0.00 66.02 63.84 1n3k s SER 116 CO 0.36 -1.95 1.84 -0.70 0.41 0.00 0.00 173.24 173.19 1n3k s GLU 117 N 5.78 2.98 0.00 12.44 2.12 -1.26 -4.74 118.70 136.03 1n3k s GLU 117 Ca 0.53 -1.22 0.16 0.00 0.36 0.00 0.00 54.97 54.80 1n3k s GLU 117 Cb -0.04 -5.30 0.77 0.00 0.26 0.00 0.00 34.13 29.82 1n3k s GLU 117 CO -0.02 -3.28 1.49 0.39 -0.54 0.00 0.00 175.26 173.30 1n3k n GLU 118 N 8.47 0.13 0.02 4.30 1.02 -1.26 -2.20 120.64 131.12 1n3k n GLU 118 Ca 0.44 0.17 -0.07 0.00 -0.02 0.00 0.00 57.16 57.68 1n3k n GLU 118 Cb 0.47 -1.50 -0.06 0.00 -0.02 0.00 0.00 31.44 30.33 1n3k n GLU 118 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 1n3k h GLU 119 N 0.00 -0.15 -0.65 3.49 4.57 -2.02 -3.30 114.58 116.52 1n3k h GLU 119 Ca 0.00 0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.19 1n3k h GLU 119 Cb 0.21 0.03 0.00 0.00 -0.16 0.00 0.00 28.75 28.83 1n3k h GLU 119 CO 0.00 0.21 0.00 0.44 -1.18 0.00 0.00 179.01 178.48 1n3k n ILE 120 N -4.85 1.28 0.21 2.32 -6.64 -1.22 -4.19 119.36 106.27 1n3k n ILE 120 Ca -0.05 -0.74 0.09 0.00 -1.77 0.00 0.00 62.75 60.28 1n3k n ILE 120 Cb 0.21 -0.16 0.41 0.00 -1.44 0.00 0.00 39.64 38.66 1n3k n ILE 120 CO 0.00 0.00 0.00 -0.29 -1.77 0.00 0.00 176.55 174.49 1n3k h ILE 121 N 2.40 0.59 0.00 7.28 6.09 -1.52 -2.65 117.51 129.69 1n3k h ILE 121 Ca 0.00 -1.23 0.00 0.00 -1.37 0.00 0.00 64.86 62.26 1n3k h ILE 121 Cb 1.11 1.83 0.00 0.00 0.47 0.00 0.00 36.82 40.23 1n3k h ILE 121 CO 0.20 0.25 -0.12 2.29 -3.07 0.00 0.00 178.15 177.69 1n3k n LYS 122 N -3.38 0.09 -0.14 2.19 2.85 -1.26 -3.47 118.16 115.04 1n3k n LYS 122 Ca 0.00 0.06 0.03 0.00 -1.05 0.00 0.00 58.31 57.36 1n3k n LYS 122 Cb 0.46 -1.59 0.10 0.00 -0.65 0.00 0.00 35.03 33.35 1n3k n LYS 122 CO 0.00 0.00 0.00 -0.11 -0.05 0.00 0.00 177.40 177.24 1n3k n LEU 123 N -1.75 1.39 -4.69 -5.58 7.94 -1.00 -4.90 117.00 108.43 1n3k n LEU 123 Ca 0.06 -0.70 -0.42 0.00 -1.11 0.00 0.00 56.01 53.84 1n3k n LEU 123 Cb 0.37 -0.22 -0.03 0.00 0.53 0.00 0.00 43.42 44.08 1n3k n LEU 123 CO 0.30 0.31 0.95 0.00 -1.11 0.00 0.00 177.39 177.84 1n3k s ALA 124 N -1.67 3.50 -0.80 1.96 0.00 -1.23 -5.00 121.76 118.52 1n3k s ALA 124 Ca 0.15 0.59 -0.11 0.00 0.00 0.00 0.00 51.96 52.59 1n3k s ALA 124 Cb 0.09 -3.52 0.21 0.00 0.00 0.00 0.00 23.12 19.90 1n3k s ALA 124 CO 0.09 -0.78 0.71 -1.25 0.00 0.00 0.00 175.76 174.53 1n3k s PRO 125 N 2.29 3.41 -0.32 0.00 0.04 -1.26 -5.06 135.00 134.11 1n3k s PRO 125 Ca 0.55 -2.53 -0.29 0.00 0.04 0.00 0.00 61.00 58.77 1n3k s PRO 125 Cb -0.24 -4.28 0.01 0.00 0.04 0.00 0.00 34.50 30.03 1n3k s PRO 125 CO 0.21 -1.26 1.21 -1.25 0.04 0.00 0.00 177.00 175.94 1n3k s PRO 126 N 0.02 3.96 0.77 0.56 0.04 -1.26 -5.02 135.00 134.08 1n3k s PRO 126 Ca 0.18 1.14 -0.15 0.00 0.04 0.00 0.00 61.00 62.22 1n3k s PRO 126 Cb -0.12 -3.83 0.06 0.00 0.04 0.00 0.00 34.50 30.65 1n3k s PRO 126 CO -0.08 -1.05 1.22 -2.30 0.04 0.00 0.00 177.00 174.83 1n3k n PRO 127 N 7.17 0.42 -3.00 0.56 -0.02 -1.26 -5.00 135.00 133.88 1n3k n PRO 127 Ca 0.13 0.22 -0.33 0.00 -2.02 0.00 0.00 63.50 61.50 1n3k n PRO 127 Cb 0.47 -2.46 -0.06 0.00 -0.02 0.00 0.00 33.50 31.43 1n3k n PRO 127 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 1n3k s LYS 128 N -3.91 4.15 0.35 -0.52 1.02 -1.26 -5.03 119.74 114.54 1n3k s LYS 128 Ca 0.76 0.89 -0.27 0.00 0.02 0.00 0.00 55.97 57.37 1n3k s LYS 128 Cb -0.31 -2.44 -0.09 0.00 -0.52 0.00 0.00 37.83 34.47 1n3k s LYS 128 CO 0.48 0.14 1.17 -1.59 -0.92 0.00 0.00 175.35 174.63 1n3k s LYS 129 N -2.84 4.27 0.00 1.68 -2.85 -1.26 -5.35 119.74 113.39 1n3k s LYS 129 Ca 0.55 1.89 0.31 0.00 -1.00 0.00 0.00 55.97 57.72 1n3k s LYS 129 Cb -0.11 -2.88 1.66 0.00 -2.06 0.00 0.00 37.83 34.43 1n3k s LYS 129 CO 0.17 -0.15 2.09 0.00 0.10 0.00 0.00 175.35 177.56