#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 0.18 -0.75 -5.12 0.00 -1.98 0.58 119.26 112.16 1n3k h ALA 2 Ca 0.00 -0.27 -0.04 0.00 0.00 0.00 0.00 54.91 54.60 1n3k h ALA 2 Cb 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 1n3k h ALA 2 CO 0.00 -0.02 0.31 0.93 0.00 0.00 0.00 179.25 180.47 1n3k h GLU 3 N -0.07 1.12 -0.64 0.00 4.39 -1.98 -0.88 114.58 116.52 1n3k h GLU 3 Ca 0.03 -0.19 -0.04 0.00 0.34 0.00 0.00 59.36 59.49 1n3k h GLU 3 Cb 0.54 -0.19 -0.03 0.00 -0.10 0.00 0.00 28.75 28.97 1n3k h GLU 3 CO 0.02 0.90 0.23 -0.92 -1.16 0.00 0.00 179.01 178.08 1n3k h TYR 4 N 1.09 0.99 -0.57 4.33 3.20 -1.80 0.90 116.97 125.12 1n3k h TYR 4 Ca 0.25 -0.08 0.01 0.00 3.14 0.00 0.00 58.73 62.05 1n3k h TYR 4 Cb 0.20 -0.29 -0.03 0.00 1.54 0.00 0.00 36.73 38.14 1n3k h TYR 4 CO 0.02 0.79 0.36 0.78 -1.64 0.00 0.00 178.16 178.48 1n3k h GLY 5 N 0.90 0.80 1.36 1.82 0.00 0.97 -1.08 103.07 107.85 1n3k h GLY 5 Ca 0.21 -0.28 -0.15 0.00 0.00 0.00 0.00 47.33 47.11 1n3k h GLY 5 CO -0.01 0.27 -0.44 -0.84 0.00 0.00 0.00 176.54 175.51 1n3k h THR 6 N 0.74 1.29 0.10 4.70 2.02 -0.84 -1.45 112.91 119.47 1n3k h THR 6 Ca 0.21 -1.63 0.02 0.00 0.77 0.00 0.00 66.41 65.79 1n3k h THR 6 Cb -0.05 1.56 -0.04 0.00 -1.74 0.00 0.00 68.15 67.87 1n3k h THR 6 CO -0.06 0.52 -0.36 0.25 0.37 0.00 0.00 175.52 176.24 1n3k h LEU 7 N 0.56 -1.07 -1.01 2.58 5.85 0.15 1.17 115.31 123.55 1n3k h LEU 7 Ca 0.04 0.12 0.00 0.00 0.84 0.00 0.00 57.88 58.89 1n3k h LEU 7 Cb 0.99 0.41 -0.05 0.00 0.37 0.00 0.00 40.66 42.38 1n3k h LEU 7 CO 0.09 -0.44 0.62 -0.07 -0.34 0.00 0.00 178.44 178.30 1n3k h LEU 8 N -0.58 1.13 -0.90 2.25 4.07 -1.21 -1.57 115.31 118.50 1n3k h LEU 8 Ca 0.03 -0.04 -0.06 0.00 0.08 0.00 0.00 57.88 57.89 1n3k h LEU 8 Cb 0.62 -0.28 -0.03 0.00 1.08 0.00 0.00 40.66 42.05 1n3k h LEU 8 CO -0.23 0.84 0.17 -0.61 -1.08 0.00 0.00 178.44 177.53 1n3k h GLN 9 N 1.33 0.97 0.29 1.13 4.15 -0.19 0.15 115.11 122.94 1n3k h GLN 9 Ca 0.35 -0.21 -0.01 0.00 0.77 0.00 0.00 58.65 59.55 1n3k h GLN 9 Cb -0.12 -0.14 0.00 0.00 0.21 0.00 0.00 27.48 27.43 1n3k h GLN 9 CO -0.07 0.86 -0.14 -0.44 -1.93 0.00 0.00 178.83 177.10 1n3k h ASP 10 N 0.93 -0.33 -0.09 -0.69 3.32 0.23 0.74 116.42 120.54 1n3k h ASP 10 Ca 0.20 -0.03 -0.06 0.00 0.02 0.00 0.00 57.03 57.16 1n3k h ASP 10 Cb 0.31 0.09 -0.01 0.00 0.22 0.00 0.00 39.33 39.93 1n3k h ASP 10 CO -0.00 -0.18 -0.10 0.17 -1.72 0.00 0.00 179.24 177.40 1n3k h LEU 11 N -0.46 0.39 -1.14 1.55 8.10 -1.29 -0.22 115.31 122.24 1n3k h LEU 11 Ca -0.04 -0.09 -0.00 0.00 0.11 0.00 0.00 57.88 57.86 1n3k h LEU 11 Cb 0.34 -0.10 -0.04 0.00 -0.44 0.00 0.00 40.66 40.42 1n3k h LEU 11 CO 0.07 0.53 0.46 0.74 -4.11 0.00 0.00 178.44 176.13 1n3k h THR 12 N 0.38 1.22 0.00 0.15 2.02 -0.12 1.22 112.91 117.77 1n3k h THR 12 Ca 0.08 -0.48 -0.04 0.00 0.77 0.00 0.00 66.41 66.73 1n3k h THR 12 Cb 0.42 0.13 -0.01 0.00 -1.74 0.00 0.00 68.15 66.95 1n3k h THR 12 CO 0.02 0.23 -0.21 0.78 0.37 0.00 0.00 175.52 176.71 1n3k h ASN 13 N 1.07 0.00 -0.03 4.18 2.35 0.22 -0.17 115.58 123.20 1n3k h ASN 13 Ca 0.28 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.03 1n3k h ASN 13 Cb -0.04 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.33 1n3k h ASN 13 CO -0.05 0.21 0.00 0.59 -1.65 0.00 0.00 177.43 176.53 1n3k n ASN 14 N -4.26 2.29 -4.59 5.81 3.02 0.67 -4.87 115.26 113.33 1n3k n ASN 14 Ca -0.02 -1.76 -0.40 0.00 -0.03 0.00 0.00 54.58 52.36 1n3k n ASN 14 Cb 0.27 -0.01 -0.09 0.00 -0.61 0.00 0.00 39.78 39.35 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 -1.99 5.12 0.42 2.41 -1.16 0.39 -4.98 121.20 121.41 1n3k s ILE 15 Ca 0.33 0.52 -0.04 0.00 -0.51 0.00 0.00 60.65 60.95 1n3k s ILE 15 Cb 0.20 -3.80 -0.04 0.00 0.61 0.00 0.00 42.46 39.44 1n3k s ILE 15 CO 0.32 0.03 0.69 0.42 -2.81 0.00 0.00 174.94 173.59 1n3k s THR 16 N 2.19 4.97 0.36 4.00 -4.23 -1.26 -4.78 115.64 116.88 1n3k s THR 16 Ca 0.17 0.02 0.03 0.00 -1.18 0.00 0.00 61.69 60.73 1n3k s THR 16 Cb -0.16 -3.84 0.26 0.00 1.34 0.00 0.00 72.50 70.10 1n3k s THR 16 CO 0.11 -0.69 2.01 0.25 -0.54 0.00 0.00 174.62 175.76 1n3k h LEU 17 N 0.60 0.68 -0.18 4.79 5.85 -1.97 0.12 115.31 125.20 1n3k h LEU 17 Ca -0.48 -0.02 -0.07 0.00 0.84 0.00 0.00 57.88 58.15 1n3k h LEU 17 Cb 1.21 -0.17 -0.00 0.00 0.37 0.00 0.00 40.66 42.06 1n3k h LEU 17 CO 0.62 0.51 -0.17 -0.33 -0.34 0.00 0.00 178.44 178.73 1n3k h GLU 18 N 0.80 0.42 -0.88 1.25 4.39 -1.95 -2.96 114.58 115.66 1n3k h GLU 18 Ca 0.21 -0.22 0.02 0.00 0.34 0.00 0.00 59.36 59.72 1n3k h GLU 18 Cb -0.07 0.01 -0.05 0.00 -0.10 0.00 0.00 28.75 28.54 1n3k h GLU 18 CO -0.04 0.78 0.58 -0.44 -1.16 0.00 0.00 179.01 178.73 1n3k h ASP 19 N 0.08 0.97 -0.45 1.42 3.32 -1.74 -2.32 116.42 117.70 1n3k h ASP 19 Ca 0.03 -0.02 0.03 0.00 0.02 0.00 0.00 57.03 57.09 1n3k h ASP 19 Cb 0.70 -0.23 -0.04 0.00 0.22 0.00 0.00 39.33 39.99 1n3k h ASP 19 CO 0.04 0.68 0.23 -0.07 -1.72 0.00 0.00 179.24 178.41 1n3k h LEU 20 N 1.14 0.35 -2.19 1.55 3.38 -0.70 -0.26 115.31 118.58 1n3k h LEU 20 Ca 0.34 0.02 0.06 0.00 0.09 0.00 0.00 57.88 58.38 1n3k h LEU 20 Cb -0.05 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 1n3k h LEU 20 CO -0.09 0.25 0.20 -0.33 0.09 0.00 0.00 178.44 178.56 1n3k h GLU 21 N 0.47 0.00 -0.11 1.13 5.08 -1.26 1.16 114.58 121.06 1n3k h GLU 21 Ca 0.19 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.41 1n3k h GLU 21 Cb 0.08 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.33 1n3k h GLU 21 CO -0.12 0.00 -0.49 0.37 -1.00 0.00 0.00 179.01 177.76 1n3k h GLN 22 N 0.00 0.52 -0.23 2.33 4.15 -0.95 0.32 115.11 121.25 1n3k h GLN 22 Ca 0.10 -0.42 -0.00 0.00 0.77 0.00 0.00 58.65 59.09 1n3k h GLN 22 Cb 0.49 0.09 -0.01 0.00 0.21 0.00 0.00 27.48 28.25 1n3k h GLN 22 CO -0.00 1.05 0.13 -0.07 -1.93 0.00 0.00 178.83 178.01 1n3k h LEU 23 N 0.12 0.28 -1.11 -2.39 3.38 0.21 -1.27 115.31 114.53 1n3k h LEU 23 Ca -0.03 -0.07 0.07 0.00 0.09 0.00 0.00 57.88 57.94 1n3k h LEU 23 Cb 1.14 -0.07 -0.06 0.00 0.09 0.00 0.00 40.66 41.75 1n3k h LEU 23 CO 0.10 0.27 0.61 0.11 0.09 0.00 0.00 178.44 179.62 1n3k h LYS 24 N 0.27 1.02 -0.74 1.13 1.57 0.13 1.00 116.57 120.96 1n3k h LYS 24 Ca 0.08 -0.06 -0.03 0.00 -1.87 0.00 0.00 60.65 58.77 1n3k h LYS 24 Cb 0.05 -0.23 -0.03 0.00 0.08 0.00 0.00 32.23 32.09 1n3k h LYS 24 CO -0.01 0.68 0.36 0.77 -0.57 0.00 0.00 179.45 180.67 1n3k h SER 25 N 1.05 0.96 0.04 0.86 0.02 0.34 1.05 113.55 117.88 1n3k h SER 25 Ca 0.41 -0.13 -0.15 0.00 -0.84 0.00 0.00 61.79 61.08 1n3k h SER 25 Cb 0.22 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 62.51 1n3k h SER 25 CO -0.16 0.83 -0.49 0.00 -1.14 0.00 0.00 176.83 175.87 1n3k h ALA 26 N 1.18 0.79 -0.00 3.77 0.00 0.03 -2.44 119.26 122.58 1n3k h ALA 26 Ca 0.25 -0.48 0.00 0.00 0.00 0.00 0.00 54.91 54.68 1n3k h ALA 26 Cb 0.12 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1n3k h ALA 26 CO -0.03 0.67 -0.02 0.00 0.00 0.00 0.00 179.25 179.87 1n3k h LYS 28 N 0.34 0.20 0.14 0.00 5.09 0.16 1.47 116.57 123.98 1n3k h LYS 28 Ca 0.00 -0.01 -0.29 0.00 0.09 0.00 0.00 60.65 60.44 1n3k h LYS 28 Cb 0.18 -0.04 0.02 0.00 0.10 0.00 0.00 32.23 32.48 1n3k h LYS 28 CO 0.00 0.13 -1.26 0.93 -2.09 0.00 0.00 179.45 177.16 1n3k h GLU 29 N 0.20 0.39 0.05 0.07 5.08 -1.79 -3.40 114.58 115.19 1n3k h GLU 29 Ca 0.37 -0.61 -0.34 0.00 -1.00 0.00 0.00 59.36 57.78 1n3k h GLU 29 Cb 1.16 0.22 -0.04 0.00 0.50 0.00 0.00 28.75 30.59 1n3k h GLU 29 CO -0.07 1.28 -1.93 -0.25 -1.00 0.00 0.00 179.01 177.03 1n3k n ASP 30 N -3.63 1.99 -4.67 1.42 8.00 0.29 -4.94 116.55 115.01 1n3k n ASP 30 Ca -0.11 0.24 -0.35 0.00 0.71 0.00 0.00 54.79 55.29 1n3k n ASP 30 Cb 1.01 -0.82 -0.09 0.00 -0.02 0.00 0.00 41.12 41.20 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 -2.48 4.74 0.33 0.53 -1.16 0.48 -5.08 121.20 118.57 1n3k s ILE 31 Ca -0.29 -0.06 -0.29 0.00 -0.51 0.00 0.00 60.65 59.50 1n3k s ILE 31 Cb 0.08 -3.10 -0.11 0.00 0.61 0.00 0.00 42.46 39.94 1n3k s ILE 31 CO 0.64 0.51 1.54 -2.16 -2.81 0.00 0.00 174.94 172.66 1n3k s PRO 32 N -0.04 4.12 0.48 3.50 0.04 -1.26 -4.30 135.00 137.54 1n3k s PRO 32 Ca 0.06 2.57 0.13 0.00 0.04 0.00 0.00 61.00 63.80 1n3k s PRO 32 Cb -0.12 -3.00 1.14 0.00 0.04 0.00 0.00 34.50 32.56 1n3k s PRO 32 CO 0.01 -0.58 2.11 1.03 0.04 0.00 0.00 177.00 179.62 1n3k h SER 33 N 3.94 0.13 -0.06 6.66 0.87 -1.92 -1.00 113.55 122.16 1n3k h SER 33 Ca -0.49 -0.00 0.02 0.00 -1.23 0.00 0.00 61.79 60.08 1n3k h SER 33 Cb 1.23 -0.03 -0.00 0.00 -0.44 0.00 0.00 62.40 63.16 1n3k h SER 33 CO 0.72 0.11 0.06 -0.08 -0.53 0.00 0.00 176.83 177.10 1n3k h GLU 34 N 0.15 0.00 0.00 2.24 4.81 -2.01 -1.41 114.58 118.35 1n3k h GLU 34 Ca 0.04 0.00 -0.15 0.00 -0.13 0.00 0.00 59.36 59.12 1n3k h GLU 34 Cb 0.01 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.36 1n3k h GLU 34 CO -0.01 0.00 -1.77 1.63 -0.73 0.00 0.00 179.01 178.14 1n3k n LYS 35 N -4.11 0.65 0.13 1.92 4.76 -0.43 -4.16 118.16 116.91 1n3k n LYS 35 Ca -0.01 0.04 0.09 0.00 -2.87 0.00 0.00 58.31 55.56 1n3k n LYS 35 Cb 0.16 -1.66 0.58 0.00 -1.84 0.00 0.00 35.03 32.27 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 0.15 -0.83 4.39 0.87 -0.69 -1.77 113.55 115.67 1n3k h SER 36 Ca -0.19 -0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.35 1n3k h SER 36 Cb 1.51 -0.03 -0.04 0.00 -0.44 0.00 0.00 62.40 63.40 1n3k h SER 36 CO 0.02 0.10 0.44 -0.33 -0.53 0.00 0.00 176.83 176.53 1n3k h GLU 37 N 0.17 1.17 -0.01 2.24 4.39 -1.68 -1.99 114.58 118.87 1n3k h GLU 37 Ca 0.10 -0.15 0.00 0.00 0.34 0.00 0.00 59.36 59.65 1n3k h GLU 37 Cb 0.18 -0.22 0.00 0.00 -0.10 0.00 0.00 28.75 28.61 1n3k h GLU 37 CO -0.02 0.87 -0.11 -0.85 -1.16 0.00 0.00 179.01 177.74 1n3k n GLU 38 N -4.33 1.08 -2.29 2.33 0.28 -0.71 -4.50 120.64 112.50 1n3k n GLU 38 Ca 0.09 -0.54 -0.43 0.00 -0.16 0.00 0.00 57.16 56.12 1n3k n GLU 38 Cb 0.11 -1.49 0.00 0.00 1.43 0.00 0.00 31.44 31.50 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 -0.49 4.15 1.04 3.84 5.41 -0.75 -4.61 119.36 127.95 1n3k n ILE 39 Ca 0.16 -4.15 0.12 0.00 1.00 0.00 0.00 62.75 59.87 1n3k n ILE 39 Cb 0.31 -2.42 0.33 0.00 -0.71 0.00 0.00 39.64 37.15 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 3.94 0.21 -3.69 1.39 5.66 -1.26 -4.86 114.28 115.67 1n3k n THR 40 Ca 0.42 -0.44 -0.14 0.00 -3.05 0.00 0.00 64.05 60.84 1n3k n THR 40 Cb 0.38 0.69 -0.08 0.00 -1.55 0.00 0.00 70.33 69.77 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 -1.79 0.04 0.49 1.09 -1.32 -1.26 -4.66 115.64 108.23 1n3k s THR 41 Ca 0.34 -0.36 0.14 0.00 -1.21 0.00 0.00 61.69 60.60 1n3k s THR 41 Cb 0.20 -0.77 0.26 0.00 -1.51 0.00 0.00 72.50 70.68 1n3k s THR 41 CO 0.29 -0.20 2.12 1.23 -2.21 0.00 0.00 174.62 175.85 1n3k h GLY 42 N 3.50 0.13 0.99 6.08 0.00 -1.86 0.25 103.07 112.16 1n3k h GLY 42 Ca -0.29 -0.05 -0.07 0.00 0.00 0.00 0.00 47.33 46.92 1n3k h GLY 42 CO 0.40 0.05 0.04 1.76 0.00 0.00 0.00 176.54 178.80 1n3k h SER 43 N 0.13 0.81 -0.23 0.19 0.02 -1.92 0.58 113.55 113.12 1n3k h SER 43 Ca 0.03 -0.28 -0.04 0.00 -0.84 0.00 0.00 61.79 60.66 1n3k h SER 43 Cb 0.01 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.31 1n3k h SER 43 CO -0.01 0.89 0.03 0.00 -1.14 0.00 0.00 176.83 176.60 1n3k h ALA 44 N 0.95 1.44 0.03 3.77 0.00 -1.00 0.30 119.26 124.74 1n3k h ALA 44 Ca 0.14 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 1n3k h ALA 44 Cb 0.45 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.10 1n3k h ALA 44 CO 0.02 0.40 -0.01 2.35 0.00 0.00 0.00 179.25 182.01 1n3k h TRP 45 N 0.48 -0.04 -0.93 0.00 7.01 -0.39 -2.15 115.95 119.94 1n3k h TRP 45 Ca 0.11 -0.00 0.10 0.00 2.11 0.00 0.00 58.89 61.21 1n3k h TRP 45 Cb 0.27 0.01 -0.07 0.00 -2.10 0.00 0.00 29.16 27.27 1n3k h TRP 45 CO 0.01 0.48 0.60 0.74 -2.79 0.00 0.00 178.44 177.48 1n3k h PHE 46 N -0.98 1.03 -0.53 2.65 0.04 0.19 1.13 116.94 120.47 1n3k h PHE 46 Ca -0.00 0.03 -0.05 0.00 2.80 0.00 0.00 57.97 60.74 1n3k h PHE 46 Cb 0.54 -0.33 -0.02 0.00 2.20 0.00 0.00 35.95 38.33 1n3k h PHE 46 CO 0.14 0.47 0.12 0.77 -0.60 0.00 0.00 178.31 179.20 1n3k h SER 47 N 0.95 0.81 -0.07 2.17 0.02 -0.49 1.38 113.55 118.31 1n3k h SER 47 Ca 0.43 -0.24 -0.01 0.00 -0.84 0.00 0.00 61.79 61.14 1n3k h SER 47 Cb 0.40 -0.21 -0.00 0.00 0.14 0.00 0.00 62.40 62.72 1n3k h SER 47 CO -0.19 0.84 0.02 0.15 -1.14 0.00 0.00 176.83 176.50 1n3k h PHE 48 N 0.74 0.13 -0.63 3.45 3.04 -0.36 0.56 116.94 123.87 1n3k h PHE 48 Ca 0.16 -0.02 0.08 0.00 3.98 0.00 0.00 57.97 62.18 1n3k h PHE 48 Cb 0.35 -0.03 -0.06 0.00 2.56 0.00 0.00 35.95 38.76 1n3k h PHE 48 CO 0.02 0.32 0.29 -0.07 -2.02 0.00 0.00 178.31 176.85 1n3k h LEU 49 N -0.10 0.36 -0.53 0.59 4.07 0.16 0.16 115.31 120.02 1n3k h LEU 49 Ca 0.02 0.06 -0.07 0.00 0.08 0.00 0.00 57.88 57.97 1n3k h LEU 49 Cb 0.26 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 41.98 1n3k h LEU 49 CO 0.00 0.22 0.04 -0.33 -1.08 0.00 0.00 178.44 177.29 1n3k h GLU 50 N 0.51 0.90 -0.04 1.13 5.08 0.21 -2.06 114.58 120.32 1n3k h GLU 50 Ca 0.30 -0.27 0.01 0.00 -1.00 0.00 0.00 59.36 58.41 1n3k h GLU 50 Cb 0.31 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 29.46 1n3k h GLU 50 CO -0.25 0.90 0.03 0.77 -1.00 0.00 0.00 179.01 179.46 1n3k h SER 51 N 0.78 0.00 -4.88 1.42 0.02 0.16 -3.43 113.55 107.62 1n3k h SER 51 Ca 0.15 0.00 -0.29 0.00 -0.84 0.00 0.00 61.79 60.82 1n3k h SER 51 Cb 0.47 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.00 1n3k h SER 51 CO 0.02 0.00 -0.11 1.41 -1.14 0.00 0.00 176.83 177.01 1n3k n HIS 52 N -4.18 -1.46 -0.77 3.45 8.25 0.43 -5.01 115.22 115.94 1n3k n HIS 52 Ca -0.02 -1.18 -0.19 0.00 -0.26 0.00 0.00 57.72 56.07 1n3k n HIS 52 Cb 0.13 -0.25 0.08 0.00 1.12 0.00 0.00 29.99 31.07 1n3k n HIS 52 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1n3k n ASN 53 N -2.11 5.42 -0.01 0.41 5.03 -1.26 -4.11 115.26 118.63 1n3k n ASN 53 Ca 0.01 -3.18 0.10 0.00 0.87 0.00 0.00 54.58 52.38 1n3k n ASN 53 Cb 0.32 -0.90 -0.14 0.00 -1.02 0.00 0.00 39.78 38.04 1n3k n ASN 53 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72 1n3k n LYS 54 N -0.27 0.64 -3.19 3.52 4.76 -1.16 -4.92 118.16 117.53 1n3k n LYS 54 Ca 0.40 -0.13 0.01 0.00 -2.87 0.00 0.00 58.31 55.72 1n3k n LYS 54 Cb 0.88 -1.44 -0.02 0.00 -1.84 0.00 0.00 35.03 32.61 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 -3.95 -1.25 0.85 -0.35 0.20 -1.06 -4.69 118.68 108.43 1n3k s LEU 55 Ca -0.03 0.71 -0.09 0.00 0.69 0.00 0.00 54.13 55.41 1n3k s LEU 55 Cb 0.13 1.95 0.17 0.00 -0.43 0.00 0.00 46.19 48.01 1n3k s LEU 55 CO 0.80 -0.27 1.17 -1.81 -0.29 0.00 0.00 176.35 175.95 1n3k s ASP 56 N 2.80 3.66 0.59 3.68 1.01 -1.13 -3.93 116.67 123.35 1n3k s ASP 56 Ca 0.19 -0.05 0.37 0.00 0.71 0.00 0.00 52.55 53.77 1n3k s ASP 56 Cb -0.15 -0.14 1.78 0.00 1.01 0.00 0.00 42.92 45.42 1n3k s ASP 56 CO -0.20 -2.35 2.14 0.07 0.21 0.00 0.00 175.17 175.04 1n3k h LYS 57 N -1.13 0.00 0.00 8.23 -0.00 -1.98 -3.11 116.57 118.58 1n3k h LYS 57 Ca -0.40 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.25 1n3k h LYS 57 Cb 1.25 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.48 1n3k h LYS 57 CO 0.38 0.02 -0.39 -0.25 -0.00 0.00 0.00 179.45 179.22 1n3k n ASP 58 N -3.16 1.94 -4.55 7.07 8.00 -1.26 -4.48 116.55 120.10 1n3k n ASP 58 Ca -0.01 -0.25 -0.42 0.00 0.71 0.00 0.00 54.79 54.82 1n3k n ASP 58 Cb 0.21 0.89 -0.08 0.00 -0.02 0.00 0.00 41.12 42.13 1n3k n ASP 58 CO 0.00 0.00 0.00 0.20 -0.39 0.00 0.00 177.20 177.01 1n3k s ASN 59 N -1.28 6.32 0.00 -2.24 0.01 -1.18 -4.84 114.94 111.74 1n3k s ASN 59 Ca 0.00 -0.12 0.00 0.00 -0.71 0.00 0.00 52.86 52.03 1n3k s ASN 59 Cb 0.00 -2.28 0.00 0.00 0.41 0.00 0.00 41.25 39.38 1n3k s ASN 59 CO 0.00 -0.55 0.75 0.00 -1.51 0.00 0.00 177.10 175.79 1n3k n LEU 60 N 5.85 1.04 -0.36 0.60 -0.00 -1.26 -2.83 117.00 120.04 1n3k n LEU 60 Ca -0.04 -1.04 0.04 0.00 -0.00 0.00 0.00 56.01 54.97 1n3k n LEU 60 Cb 0.49 0.00 0.20 0.00 -0.00 0.00 0.00 43.42 44.10 1n3k n LEU 60 CO 0.47 0.26 1.25 0.28 -0.00 0.00 0.00 177.39 179.65 1n3k h SER 61 N 0.00 0.99 -0.25 1.45 0.02 -1.91 0.66 113.55 114.50 1n3k h SER 61 Ca 0.00 0.02 -0.14 0.00 -0.84 0.00 0.00 61.79 60.83 1n3k h SER 61 Cb 0.72 -0.18 -0.00 0.00 0.14 0.00 0.00 62.40 63.08 1n3k h SER 61 CO 0.00 0.59 -0.41 0.22 -1.14 0.00 0.00 176.83 176.10 1n3k h TYR 62 N 1.10 0.90 -0.07 3.45 3.20 -1.88 -2.31 116.97 121.35 1n3k h TYR 62 Ca 0.45 -0.31 -0.05 0.00 3.14 0.00 0.00 58.73 61.96 1n3k h TYR 62 Cb 0.28 -0.17 0.00 0.00 1.54 0.00 0.00 36.73 38.38 1n3k h TYR 62 CO -0.00 1.09 -0.17 -0.84 -1.64 0.00 0.00 178.16 176.59 1n3k h ILE 63 N 0.45 1.42 -0.73 1.81 3.07 -1.71 -2.27 117.51 119.56 1n3k h ILE 63 Ca 0.02 -1.51 0.20 0.00 1.55 0.00 0.00 64.86 65.13 1n3k h ILE 63 Cb 1.00 2.23 -0.03 0.00 -0.27 0.00 0.00 36.82 39.75 1n3k h ILE 63 CO 0.09 0.42 0.52 -0.08 -1.05 0.00 0.00 178.15 178.06 1n3k h GLU 64 N -0.25 0.04 -0.28 0.16 4.81 0.25 0.72 114.58 120.02 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 0.77 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.14 1n3k h GLU 64 CO 0.04 0.02 -0.21 1.25 -0.73 0.00 0.00 179.01 179.38 1n3k h HIS 65 N 0.04 0.76 -0.00 0.92 2.76 -1.10 0.18 115.15 118.71 1n3k h HIS 65 Ca 0.35 -0.21 0.01 0.00 -2.20 0.00 0.00 60.37 58.31 1n3k h HIS 65 Cb 1.33 -0.17 -0.01 0.00 1.55 0.00 0.00 27.41 30.12 1n3k h HIS 65 CO -0.00 0.92 -0.02 0.82 -1.30 0.00 0.00 177.93 178.35 1n3k h ILE 66 N 0.38 0.93 -0.09 6.26 1.08 0.89 1.10 117.51 128.06 1n3k h ILE 66 Ca 0.05 0.00 -0.03 0.00 -0.39 0.00 0.00 64.86 64.49 1n3k h ILE 66 Cb 0.76 0.93 -0.01 0.00 -3.07 0.00 0.00 36.82 35.44 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 -0.04 0.14 0.06 1.37 0.04 -0.75 0.63 116.94 118.40 1n3k h PHE 67 Ca 0.01 -0.01 -0.00 0.00 2.80 0.00 0.00 57.97 60.77 1n3k h PHE 67 Cb 0.06 -0.04 0.00 0.00 2.20 0.00 0.00 35.95 38.17 1n3k h PHE 67 CO -0.10 0.22 -0.03 1.49 -0.60 0.00 0.00 178.31 179.29 1n3k h GLU 68 N 0.14 -0.08 0.00 1.51 4.81 0.69 -3.25 114.58 118.40 1n3k h GLU 68 Ca 0.03 0.01 -0.05 0.00 -0.13 0.00 0.00 59.36 59.21 1n3k h GLU 68 Cb 0.23 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.62 1n3k h GLU 68 CO 0.01 0.50 -0.25 -0.84 -0.73 0.00 0.00 179.01 177.70 1n3k h ILE 69 N -0.82 1.12 -3.80 2.32 3.07 0.14 -3.42 117.51 116.11 1n3k h ILE 69 Ca -0.01 -0.87 -0.49 0.00 1.55 0.00 0.00 64.86 65.04 1n3k h ILE 69 Cb 0.63 1.48 -0.01 0.00 -0.27 0.00 0.00 36.82 38.64 1n3k h ILE 69 CO 0.01 0.24 0.38 -0.55 -1.05 0.00 0.00 178.15 177.19 1n3k s SER 70 N -6.88 7.45 -1.61 2.16 0.15 0.22 -4.93 113.70 110.27 1n3k s SER 70 Ca -0.03 2.00 -0.10 0.00 0.70 0.00 0.00 55.95 58.51 1n3k s SER 70 Cb 0.15 -2.61 -0.08 0.00 -1.71 0.00 0.00 66.02 61.77 1n3k s SER 70 CO 0.70 0.01 2.91 0.54 1.20 0.00 0.00 173.24 178.60 1n3k n ARG 71 N 1.14 3.63 -3.06 5.44 5.12 -1.26 -4.52 116.66 123.14 1n3k n ARG 71 Ca -0.01 -2.22 -0.18 0.00 -1.93 0.00 0.00 57.85 53.52 1n3k n ARG 71 Cb 0.47 -2.83 -0.04 0.00 -1.16 0.00 0.00 32.46 28.91 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 3.75 0.58 0.09 5.56 3.00 -1.26 -4.98 116.66 123.41 1n3k n ARG 72 Ca 0.77 -2.66 0.06 0.00 -0.00 0.00 0.00 57.85 56.02 1n3k n ARG 72 Cb 0.24 -1.42 0.33 0.00 0.00 0.00 0.00 32.46 31.61 1n3k n ARG 72 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.63 175.33 1n3k n PRO 73 N 2.03 0.08 -0.10 -0.14 -0.02 -1.26 -2.61 135.00 132.96 1n3k n PRO 73 Ca 0.20 0.57 -0.11 0.00 -2.02 0.00 0.00 63.50 62.14 1n3k n PRO 73 Cb 0.55 -1.75 -0.03 0.00 -0.02 0.00 0.00 33.50 32.24 1n3k n PRO 73 CO 0.00 0.00 0.00 -0.44 1.98 0.00 0.00 175.50 177.04 1n3k h ASP 74 N 0.00 0.51 -0.17 2.55 3.32 -1.93 0.20 116.42 120.90 1n3k h ASP 74 Ca 0.00 -0.29 -0.09 0.00 0.02 0.00 0.00 57.03 56.66 1n3k h ASP 74 Cb 0.01 -0.14 -0.00 0.00 0.22 0.00 0.00 39.33 39.42 1n3k h ASP 74 CO 0.00 0.68 -0.27 -0.07 -1.72 0.00 0.00 179.24 177.86 1n3k h LEU 75 N 0.33 0.52 -0.82 1.55 4.07 -1.88 -2.94 115.31 116.14 1n3k h LEU 75 Ca 0.09 -0.53 0.09 0.00 0.08 0.00 0.00 57.88 57.61 1n3k h LEU 75 Cb 0.40 -0.15 -0.07 0.00 1.08 0.00 0.00 40.66 41.92 1n3k h LEU 75 CO 0.01 0.95 0.47 0.25 -1.08 0.00 0.00 178.44 179.04 1n3k h LEU 76 N 0.11 0.67 -0.72 1.67 5.85 -1.55 -1.26 115.31 120.08 1n3k h LEU 76 Ca 0.01 0.05 0.06 0.00 0.84 0.00 0.00 57.88 58.84 1n3k h LEU 76 Cb 0.85 -0.08 -0.06 0.00 0.37 0.00 0.00 40.66 41.73 1n3k h LEU 76 CO 0.06 0.39 0.41 0.74 -0.34 0.00 0.00 178.44 179.70 1n3k h THR 77 N 0.79 0.98 -0.65 1.05 2.02 -0.53 1.07 112.91 117.64 1n3k h THR 77 Ca 0.39 -0.26 -0.05 0.00 0.77 0.00 0.00 66.41 67.26 1n3k h THR 77 Cb 0.35 0.16 -0.03 0.00 -1.74 0.00 0.00 68.15 66.89 1n3k h THR 77 CO -0.24 0.14 0.19 0.24 0.37 0.00 0.00 175.52 176.22 1n3k h MET 78 N 0.76 1.00 -0.15 6.66 2.86 -1.07 1.25 114.93 126.24 1n3k h MET 78 Ca 0.32 -0.20 -0.11 0.00 -2.06 0.00 0.00 59.70 57.65 1n3k h MET 78 Cb 0.19 -0.15 0.00 0.00 0.06 0.00 0.00 31.60 31.70 1n3k h MET 78 CO -0.18 0.86 -0.33 0.28 1.06 0.00 0.00 176.91 178.60 1n3k h VAL 79 N 0.96 1.36 -0.14 -2.22 2.07 -0.66 -1.54 116.25 116.10 1n3k h VAL 79 Ca 0.21 -1.60 -0.01 0.00 0.82 0.00 0.00 66.70 66.12 1n3k h VAL 79 Cb 0.29 2.01 -0.01 0.00 -1.52 0.00 0.00 31.29 32.07 1n3k h VAL 79 CO -0.01 0.48 0.04 0.58 0.02 0.00 0.00 177.57 178.68 1n3k h VAL 80 N 0.10 1.19 -0.82 2.57 2.07 0.15 -1.61 116.25 119.90 1n3k h VAL 80 Ca 0.00 -0.58 -0.01 0.00 0.82 0.00 0.00 66.70 66.93 1n3k h VAL 80 Cb 0.94 1.32 -0.04 0.00 -1.52 0.00 0.00 31.29 31.98 1n3k h VAL 80 CO 0.07 0.17 0.48 0.44 0.02 0.00 0.00 177.57 178.76 1n3k h ASP 81 N 0.03 0.99 -0.69 0.57 3.32 0.15 -2.06 116.42 118.74 1n3k h ASP 81 Ca 0.04 -0.06 -0.03 0.00 0.02 0.00 0.00 57.03 57.01 1n3k h ASP 81 Cb 0.24 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 39.50 1n3k h ASP 81 CO -0.00 0.77 0.33 0.22 -1.72 0.00 0.00 179.24 178.84 1n3k h TYR 82 N 1.13 0.99 -0.65 4.55 5.03 -1.06 0.49 116.97 127.45 1n3k h TYR 82 Ca 0.29 -0.05 0.13 0.00 2.58 0.00 0.00 58.73 61.69 1n3k h TYR 82 Cb -0.03 -0.31 -0.10 0.00 1.55 0.00 0.00 36.73 37.84 1n3k h TYR 82 CO 0.01 0.74 0.10 -0.09 -1.32 0.00 0.00 178.16 177.59 1n3k h ARG 83 N 0.95 0.20 0.23 1.82 1.12 -0.55 0.31 114.38 118.46 1n3k h ARG 83 Ca 0.24 -0.01 -0.30 0.00 -1.11 0.00 0.00 59.98 58.79 1n3k h ARG 83 Cb 0.12 -0.05 0.03 0.00 -0.01 0.00 0.00 29.97 30.07 1n3k h ARG 83 CO -0.03 0.13 -1.34 1.15 -3.11 0.00 0.00 179.97 176.77 1n3k h THR 84 N 0.21 1.32 -0.25 0.20 2.02 -1.38 -2.71 112.91 112.31 1n3k h THR 84 Ca 0.35 -2.65 -0.02 0.00 0.77 0.00 0.00 66.41 64.86 1n3k h THR 84 Cb 0.57 3.07 -0.01 0.00 -1.74 0.00 0.00 68.15 70.04 1n3k h THR 84 CO -0.49 0.79 0.08 0.08 0.37 0.00 0.00 175.52 176.35 1n3k h ARG 85 N 0.02 0.39 -0.02 6.66 -0.00 0.70 0.53 114.38 122.65 1n3k h ARG 85 Ca -0.24 -0.08 -0.17 0.00 -0.00 0.00 0.00 59.98 59.49 1n3k h ARG 85 Cb 2.04 -0.06 -0.01 0.00 -0.00 0.00 0.00 29.97 31.94 1n3k h ARG 85 CO 0.24 0.47 -0.73 0.28 -0.00 0.00 0.00 179.97 180.22 1n3k h VAL 86 N 0.24 1.46 -0.30 0.08 2.07 -0.57 -2.40 116.25 116.83 1n3k h VAL 86 Ca 0.08 -2.33 -0.07 0.00 0.82 0.00 0.00 66.70 65.20 1n3k h VAL 86 Cb 0.24 2.25 -0.02 0.00 -1.52 0.00 0.00 31.29 32.24 1n3k h VAL 86 CO -0.00 0.68 -0.11 0.25 0.02 0.00 0.00 177.57 178.40 1n3k h LEU 87 N 0.11 0.48 -0.99 2.57 5.85 -1.22 0.71 115.31 122.82 1n3k h LEU 87 Ca -0.02 -0.12 -0.09 0.00 0.84 0.00 0.00 57.88 58.48 1n3k h LEU 87 Cb 1.29 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 42.18 1n3k h LEU 87 CO 0.11 0.63 -0.45 0.50 -0.34 0.00 0.00 178.44 178.89 1n3k h LYS 88 N 0.46 0.00 0.00 1.25 3.64 0.35 -3.23 116.57 119.04 1n3k h LYS 88 Ca 0.09 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.45 1n3k h LYS 88 Cb 0.48 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.30 1n3k h LYS 88 CO 0.03 0.45 -0.10 0.82 -2.27 0.00 0.00 179.45 178.38 1n3k h ILE 89 N 0.00 0.99 -0.43 2.00 2.04 -0.78 -3.36 117.51 117.97 1n3k h ILE 89 Ca -0.00 -1.78 -0.71 0.00 1.00 0.00 0.00 64.86 63.37 1n3k h ILE 89 Cb 0.89 1.91 -0.05 0.00 -0.74 0.00 0.00 36.82 38.83 1n3k h ILE 89 CO 0.06 0.34 3.06 -1.20 0.00 0.00 0.00 178.15 180.40 1n3k n SER 90 N -4.66 6.34 -4.56 1.72 7.64 0.24 -4.89 113.62 115.44 1n3k n SER 90 Ca -0.07 -2.85 -0.32 0.00 1.01 0.00 0.00 58.87 56.63 1n3k n SER 90 Cb 0.30 -1.55 -0.04 0.00 -1.01 0.00 0.00 64.21 61.91 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 1.66 2.72 -0.18 1.43 2.02 -1.22 -4.79 118.70 120.34 1n3k s GLU 91 Ca 0.54 -0.16 -0.26 0.00 0.02 0.00 0.00 54.97 55.11 1n3k s GLU 91 Cb 0.15 -4.89 -0.01 0.00 0.10 0.00 0.00 34.13 29.48 1n3k s GLU 91 CO -0.06 -3.03 0.87 -1.21 0.02 0.00 0.00 175.26 171.85 1n3k s GLU 92 N 6.73 4.29 -0.14 1.61 0.41 -1.26 -4.91 118.70 125.42 1n3k s GLU 92 Ca 0.65 1.08 0.13 0.00 -0.41 0.00 0.00 54.97 56.41 1n3k s GLU 92 Cb -0.07 -3.59 -0.17 0.00 -1.78 0.00 0.00 34.13 28.51 1n3k s GLU 92 CO 0.04 -0.39 0.05 -0.25 -0.49 0.00 0.00 175.26 174.23 1n3k n ASP 93 N 5.44 1.52 -1.57 -0.19 8.00 -1.26 -4.44 116.55 124.05 1n3k n ASP 93 Ca 0.06 -0.00 0.06 0.00 0.71 0.00 0.00 54.79 55.62 1n3k n ASP 93 Cb 0.48 0.85 0.32 0.00 -0.02 0.00 0.00 41.12 42.75 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 -2.52 3.98 0.00 -1.24 -0.58 -1.26 -4.53 120.64 114.49 1n3k n GLU 94 Ca -0.23 -2.48 0.00 0.00 -0.42 0.00 0.00 57.16 54.03 1n3k n GLU 94 Cb 0.96 -2.07 0.00 0.00 -0.57 0.00 0.00 31.44 29.76 1n3k n GLU 94 CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 1n3k n LEU 95 N 0.55 0.63 -3.24 -4.62 7.94 -1.26 -4.03 117.00 112.97 1n3k n LEU 95 Ca 0.22 0.50 -0.35 0.00 -1.11 0.00 0.00 56.01 55.27 1n3k n LEU 95 Cb 0.97 -0.35 -0.03 0.00 0.53 0.00 0.00 43.42 44.54 1n3k n LEU 95 CO 0.25 -0.35 3.14 -0.67 -1.11 0.00 0.00 177.39 178.65 1n3k n ASP 96 N -1.55 7.86 -4.76 1.96 -0.08 -1.26 -4.92 116.55 113.79 1n3k n ASP 96 Ca 0.00 -2.51 -0.39 0.00 -1.51 0.00 0.00 54.79 50.38 1n3k n ASP 96 Cb 0.00 -1.45 -0.06 0.00 2.34 0.00 0.00 41.12 41.95 1n3k n ASP 96 CO 0.00 0.00 0.00 0.42 0.12 0.00 0.00 177.20 177.74 1n3k s THR 97 N 2.40 4.07 -2.16 5.18 -4.23 -1.26 -4.95 115.64 114.69 1n3k s THR 97 Ca 0.63 1.94 0.19 0.00 -1.18 0.00 0.00 61.69 63.27 1n3k s THR 97 Cb 0.17 -4.18 0.46 0.00 1.34 0.00 0.00 72.50 70.29 1n3k s THR 97 CO -0.05 0.35 1.57 0.29 -0.54 0.00 0.00 174.62 176.24 1n3k n LYS 98 N 1.10 1.48 -2.94 3.99 4.76 -1.26 -4.85 118.16 120.44 1n3k n LYS 98 Ca -0.00 -0.72 -0.41 0.00 -2.87 0.00 0.00 58.31 54.31 1n3k n LYS 98 Cb 0.48 -1.34 -0.04 0.00 -1.84 0.00 0.00 35.03 32.28 1n3k n LYS 98 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1n3k s LEU 99 N -1.52 4.15 0.00 -0.35 1.02 -1.26 -4.98 118.68 115.73 1n3k s LEU 99 Ca 0.29 1.07 0.00 0.00 0.02 0.00 0.00 54.13 55.51 1n3k s LEU 99 Cb 0.15 -3.15 0.00 0.00 0.02 0.00 0.00 46.19 43.21 1n3k s LEU 99 CO 0.23 -0.39 0.00 0.35 0.02 0.00 0.00 176.35 176.56 1n3k n THR 100 N 4.83 0.00 -3.19 5.49 -2.24 -1.26 -4.90 114.28 113.01 1n3k n THR 100 Ca 0.03 0.00 -0.46 0.00 -2.27 0.00 0.00 64.05 61.36 1n3k n THR 100 Cb 0.49 -0.51 -0.02 0.00 -2.10 0.00 0.00 70.33 68.19 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 3.73 -0.83 -0.78 1.81 -1.26 -4.90 118.95 116.73 1n3k s ARG 101 Ca 0.00 -2.40 0.01 0.00 -1.72 0.00 0.00 55.73 51.62 1n3k s ARG 101 Cb 0.00 -4.63 0.20 0.00 -0.45 0.00 0.00 34.95 30.07 1n3k s ARG 101 CO 0.00 -1.45 0.68 0.42 -0.68 0.00 0.00 175.30 174.27 1n3k s ILE 102 N 0.74 3.80 0.62 1.52 1.09 -1.25 -4.92 121.20 122.81 1n3k s ILE 102 Ca 0.26 -4.06 0.29 0.00 -1.10 0.00 0.00 60.65 56.04 1n3k s ILE 102 Cb -0.08 -3.40 0.34 0.00 -1.06 0.00 0.00 42.46 38.26 1n3k s ILE 102 CO -0.08 -1.06 1.92 1.55 -0.10 0.00 0.00 174.94 177.17 1n3k h PRO 103 N 5.74 0.00 -0.00 2.79 0.13 -1.91 1.28 132.00 140.03 1n3k h PRO 103 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 1n3k h PRO 103 Cb 0.79 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.92 1n3k h PRO 103 CO 0.81 0.00 -0.02 -1.13 -0.23 0.00 0.00 178.00 177.42 1n3k n SER 104 N -3.35 0.13 0.08 1.44 3.41 -1.26 -4.64 113.62 109.43 1n3k n SER 104 Ca 0.03 -0.52 0.00 0.00 -0.26 0.00 0.00 58.87 58.12 1n3k n SER 104 Cb 0.50 -0.15 0.00 0.00 -0.26 0.00 0.00 64.21 64.30 1n3k n SER 104 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1n3k n ALA 105 N -1.10 1.61 -2.63 7.33 0.00 0.21 -5.10 120.51 120.84 1n3k n ALA 105 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 53.44 53.21 1n3k n ALA 105 Cb 0.21 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.62 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 -1.41 4.51 -0.05 0.00 1.02 0.38 -5.02 119.74 119.18 1n3k s LYS 106 Ca 0.00 1.16 -0.12 0.00 0.02 0.00 0.00 55.97 57.03 1n3k s LYS 106 Cb 0.00 -3.43 -0.05 0.00 -0.52 0.00 0.00 37.83 33.83 1n3k s LYS 106 CO 0.00 0.07 0.30 0.15 -0.92 0.00 0.00 175.35 174.95 1n3k s LYS 107 N 0.67 3.72 0.32 1.68 -0.14 -1.26 -3.12 119.74 121.61 1n3k s LYS 107 Ca 0.44 0.19 -0.28 0.00 -1.36 0.00 0.00 55.97 54.95 1n3k s LYS 107 Cb -0.20 -3.21 -0.13 0.00 -1.68 0.00 0.00 37.83 32.62 1n3k s LYS 107 CO 0.23 0.73 1.23 2.48 -0.76 0.00 0.00 175.35 179.26 1n3k n TYR 108 N 1.87 2.03 -0.98 3.18 4.11 -1.26 -4.91 117.16 121.20 1n3k n TYR 108 Ca -0.16 0.59 0.05 0.00 -0.00 0.00 0.00 57.90 58.37 1n3k n TYR 108 Cb 0.53 -2.38 0.34 0.00 -0.00 0.00 0.00 39.34 37.84 1n3k n TYR 108 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.86 178.49 1n3k n LYS 109 N 0.67 4.00 0.18 -3.48 4.76 -1.26 -4.47 118.16 118.56 1n3k n LYS 109 Ca 0.06 -3.06 0.18 0.00 -2.87 0.00 0.00 58.31 52.62 1n3k n LYS 109 Cb 0.35 -2.12 0.80 0.00 -1.84 0.00 0.00 35.03 32.22 1n3k n LYS 109 CO 0.00 0.00 0.00 -0.44 -1.37 0.00 0.00 177.40 175.59 1n3k h ASP 110 N 2.99 0.00 -3.71 4.39 3.32 -2.06 -3.40 116.42 117.96 1n3k h ASP 110 Ca 0.05 0.00 -0.50 0.00 0.02 0.00 0.00 57.03 56.60 1n3k h ASP 110 Cb 1.87 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 41.39 1n3k h ASP 110 CO 0.45 0.00 0.20 -0.63 -1.72 0.00 0.00 179.24 177.53 1n3k s ILE 111 N -4.66 4.45 -0.19 0.35 1.01 -1.26 -5.03 121.20 115.87 1n3k s ILE 111 Ca -0.05 1.44 -0.20 0.00 0.00 0.00 0.00 60.65 61.84 1n3k s ILE 111 Cb 0.16 -3.87 -0.03 0.00 0.01 0.00 0.00 42.46 38.73 1n3k s ILE 111 CO 0.56 0.12 0.60 -0.63 0.00 0.00 0.00 174.94 175.59 1n3k s ILE 112 N -1.63 5.04 -0.38 2.92 -1.09 -1.26 -5.03 121.20 119.77 1n3k s ILE 112 Ca 0.47 1.14 -0.22 0.00 -2.23 0.00 0.00 60.65 59.81 1n3k s ILE 112 Cb -0.16 -3.92 0.01 0.00 -1.58 0.00 0.00 42.46 36.81 1n3k s ILE 112 CO 0.21 0.13 0.73 0.00 -1.23 0.00 0.00 174.94 174.79 1n3k s ARG 113 N 1.80 3.66 0.28 2.79 3.03 -1.26 -5.05 118.95 124.21 1n3k s ARG 113 Ca 0.28 0.15 -0.20 0.00 2.03 0.00 0.00 55.73 57.99 1n3k s ARG 113 Cb -0.16 -3.83 -0.09 0.00 -1.03 0.00 0.00 34.95 29.84 1n3k s ARG 113 CO 0.10 -0.86 0.79 -0.65 -1.13 0.00 0.00 175.30 173.56 1n3k s GLN 114 N 3.00 4.26 0.64 3.89 -0.21 -1.26 -4.94 119.66 125.04 1n3k s GLN 114 Ca 0.29 0.94 0.32 0.00 0.02 0.00 0.00 55.36 56.93 1n3k s GLN 114 Cb -0.13 -2.70 1.75 0.00 1.00 0.00 0.00 33.01 32.92 1n3k s GLN 114 CO 0.17 0.28 2.03 -1.00 -2.12 0.00 0.00 175.29 174.65 1n3k h PRO 115 N 2.98 0.00 -6.08 2.91 0.13 -2.07 -3.34 132.00 126.52 1n3k h PRO 115 Ca -0.48 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.09 1n3k h PRO 115 Cb 1.19 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 32.22 1n3k h PRO 115 CO 0.65 0.00 1.39 -1.12 -0.23 0.00 0.00 178.00 178.69 1n3k s SER 116 N -4.90 6.32 -1.15 1.44 0.01 -1.26 -4.89 113.70 109.27 1n3k s SER 116 Ca -0.04 -1.30 -0.21 0.00 1.31 0.00 0.00 55.95 55.71 1n3k s SER 116 Cb 0.11 -2.57 -0.06 0.00 0.21 0.00 0.00 66.02 63.72 1n3k s SER 116 CO 0.38 -1.67 1.91 -1.84 0.41 0.00 0.00 173.24 172.43 1n3k n GLU 117 N 8.91 2.02 0.00 12.44 0.28 -1.26 -4.71 120.64 138.33 1n3k n GLU 117 Ca 0.32 -2.54 0.09 0.00 -0.16 0.00 0.00 57.16 54.87 1n3k n GLU 117 Cb 0.50 -3.49 0.48 0.00 1.43 0.00 0.00 31.44 30.36 1n3k n GLU 117 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1n3k n GLU 118 N 7.91 0.35 0.00 3.44 1.02 -1.26 -2.70 120.64 129.40 1n3k n GLU 118 Ca 0.47 0.08 -0.05 0.00 -0.02 0.00 0.00 57.16 57.64 1n3k n GLU 118 Cb 0.45 -1.50 -0.04 0.00 -0.02 0.00 0.00 31.44 30.33 1n3k n GLU 118 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 1n3k h GLU 119 N 0.00 -0.12 -0.75 3.49 3.07 -2.01 -3.32 114.58 114.93 1n3k h GLU 119 Ca 0.00 0.01 -0.03 0.00 -0.50 0.00 0.00 59.36 58.83 1n3k h GLU 119 Cb 0.12 0.03 -0.02 0.00 -0.84 0.00 0.00 28.75 28.04 1n3k h GLU 119 CO 0.00 0.13 0.04 0.44 -1.40 0.00 0.00 179.01 178.22 1n3k n ILE 120 N -4.84 1.90 0.50 3.13 -6.64 -1.24 -4.24 119.36 107.93 1n3k n ILE 120 Ca -0.04 -0.96 0.13 0.00 -1.77 0.00 0.00 62.75 60.11 1n3k n ILE 120 Cb 0.15 -0.38 0.44 0.00 -1.44 0.00 0.00 39.64 38.40 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 2.46 0.00 -0.00 7.28 6.09 -1.62 -3.00 117.51 128.72 1n3k h ILE 121 Ca 0.04 -0.42 0.00 0.00 -1.37 0.00 0.00 64.86 63.11 1n3k h ILE 121 Cb 1.56 1.32 0.00 0.00 0.47 0.00 0.00 36.82 40.18 1n3k h ILE 121 CO 0.37 0.00 -0.04 2.29 -3.07 0.00 0.00 178.15 177.70 1n3k n LYS 122 N -2.36 0.48 0.00 2.19 2.85 -1.26 -3.41 118.16 116.66 1n3k n LYS 122 Ca 0.04 -0.06 0.14 0.00 -1.05 0.00 0.00 58.31 57.38 1n3k n LYS 122 Cb 0.36 -1.50 0.56 0.00 -0.65 0.00 0.00 35.03 33.79 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 -1.21 0.12 -4.81 -5.58 7.94 -1.14 -4.81 117.00 107.51 1n3k n LEU 123 Ca 0.14 0.37 -0.32 0.00 -1.11 0.00 0.00 56.01 55.09 1n3k n LEU 123 Cb 0.25 -0.42 0.01 0.00 0.53 0.00 0.00 43.42 43.79 1n3k n LEU 123 CO 0.24 0.03 0.71 0.00 -1.11 0.00 0.00 177.39 177.25 1n3k s ALA 124 N -2.95 2.79 -0.98 1.96 0.00 -1.22 -4.84 121.76 116.53 1n3k s ALA 124 Ca 0.15 0.31 -0.26 0.00 0.00 0.00 0.00 51.96 52.17 1n3k s ALA 124 Cb 0.19 -3.20 -0.24 0.00 0.00 0.00 0.00 23.12 19.86 1n3k s ALA 124 CO 0.56 -0.77 2.52 -2.30 0.00 0.00 0.00 175.76 175.76 1n3k n PRO 125 N -2.11 0.00 -3.23 0.00 -0.02 -1.26 -4.88 135.00 123.49 1n3k n PRO 125 Ca 0.08 0.00 -0.41 0.00 -2.02 0.00 0.00 63.50 61.16 1n3k n PRO 125 Cb 0.53 -1.36 -0.08 0.00 -0.02 0.00 0.00 33.50 32.58 1n3k n PRO 125 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1n3k s PRO 126 N 8.36 3.85 0.24 0.52 0.04 -1.26 -5.04 135.00 141.71 1n3k s PRO 126 Ca 1.32 0.10 -0.31 0.00 0.04 0.00 0.00 61.00 62.14 1n3k s PRO 126 Cb -1.14 -3.73 -0.13 0.00 0.04 0.00 0.00 34.50 29.53 1n3k s PRO 126 CO 0.50 -0.51 1.40 -2.30 0.04 0.00 0.00 177.00 176.13 1n3k n PRO 127 N 5.67 2.03 -3.13 0.56 -0.02 -1.26 -4.97 135.00 133.88 1n3k n PRO 127 Ca -0.04 0.72 -0.35 0.00 -2.02 0.00 0.00 63.50 61.81 1n3k n PRO 127 Cb 0.49 -2.38 -0.06 0.00 -0.02 0.00 0.00 33.50 31.53 1n3k n PRO 127 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 1n3k s LYS 128 N -0.45 4.17 0.24 -0.52 -2.85 -1.26 -5.04 119.74 114.02 1n3k s LYS 128 Ca 0.68 0.79 -0.30 0.00 -1.00 0.00 0.00 55.97 56.14 1n3k s LYS 128 Cb -0.65 -2.79 -0.09 0.00 -2.06 0.00 0.00 37.83 32.25 1n3k s LYS 128 CO 0.50 0.35 1.14 0.21 0.10 0.00 0.00 175.35 177.65 1n3k s LYS 129 N -2.20 4.58 0.00 1.78 2.20 -1.26 -5.36 119.74 119.49 1n3k s LYS 129 Ca 0.45 1.83 0.32 0.00 -0.36 0.00 0.00 55.97 58.21 1n3k s LYS 129 Cb -0.15 -3.21 1.82 0.00 -1.51 0.00 0.00 37.83 34.78 1n3k s LYS 129 CO 0.20 0.09 2.18 0.00 -0.36 0.00 0.00 175.35 177.46