#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cr4 s SER 2 N 0.00 0.13 0.09 1.61 0.01 -1.26 -5.16 113.70 109.12 2cr4 s SER 2 Ca 0.00 -0.27 0.09 0.00 1.31 0.00 0.00 55.95 57.08 2cr4 s SER 2 Cb 0.00 0.08 -0.03 0.00 0.21 0.00 0.00 66.02 66.27 2cr4 s SER 2 CO 0.00 -0.18 -0.24 -0.55 0.41 0.00 0.00 173.24 172.68 2cr4 s SER 3 N -0.86 2.91 0.01 2.44 0.15 -1.26 -5.07 113.70 112.03 2cr4 s SER 3 Ca -0.09 -0.67 -0.00 0.00 0.70 0.00 0.00 55.95 55.89 2cr4 s SER 3 Cb -0.06 -0.20 -0.00 0.00 -1.71 0.00 0.00 66.02 64.05 2cr4 s SER 3 CO -0.00 0.15 -0.00 0.61 1.20 0.00 0.00 173.24 175.20 2cr4 n GLY 4 N 1.25 0.09 4.04 9.45 0.00 -1.26 -4.98 105.19 113.78 2cr4 n GLY 4 Ca -0.18 -0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.50 2cr4 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2cr4 n SER 5 N -2.64 -1.59 -4.66 1.61 3.41 -1.26 -4.79 113.62 103.71 2cr4 n SER 5 Ca -0.00 -0.92 -0.42 0.00 -0.26 0.00 0.00 58.87 57.27 2cr4 n SER 5 Cb 0.00 -1.41 -0.03 0.00 -0.26 0.00 0.00 64.21 62.52 2cr4 n SER 5 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 2cr4 s SER 6 N -2.91 6.73 0.00 4.04 1.04 -1.26 -4.84 113.70 116.50 2cr4 s SER 6 Ca 0.66 2.04 0.00 0.00 0.48 0.00 0.00 55.95 59.13 2cr4 s SER 6 Cb -0.39 -2.53 0.00 0.00 0.10 0.00 0.00 66.02 63.20 2cr4 s SER 6 CO 0.81 -0.90 0.00 0.61 0.98 0.00 0.00 173.24 174.75 2cr4 n GLY 7 N 4.01 1.87 3.93 7.32 0.00 -1.26 -5.17 105.19 115.89 2cr4 n GLY 7 Ca 0.16 0.08 -0.20 0.00 0.00 0.00 0.00 46.02 46.07 2cr4 n GLY 7 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2cr4 s GLU 8 N 4.56 2.90 -0.49 1.61 -1.05 -1.26 -5.08 118.70 119.89 2cr4 s GLU 8 Ca 0.00 -1.18 0.07 0.00 -0.15 0.00 0.00 54.97 53.71 2cr4 s GLU 8 Cb 0.00 -2.65 0.26 0.00 -0.44 0.00 0.00 34.13 31.30 2cr4 s GLU 8 CO 0.00 0.02 0.65 -0.25 0.95 0.00 0.00 175.26 176.63 2cr4 n ASP 9 N -1.55 1.80 -4.49 0.83 9.92 -1.26 -5.07 116.55 116.73 2cr4 n ASP 9 Ca 0.00 -3.05 -0.40 0.00 -0.53 0.00 0.00 54.79 50.81 2cr4 n ASP 9 Cb 0.59 -0.64 -0.11 0.00 -0.64 0.00 0.00 41.12 40.32 2cr4 n ASP 9 CO 0.00 0.00 0.00 -0.31 0.13 0.00 0.00 177.20 177.02 2cr4 s TYR 10 N -1.89 3.22 0.00 1.24 1.51 -1.26 -4.88 117.35 115.29 2cr4 s TYR 10 Ca 0.38 -0.39 0.00 0.00 -1.01 0.00 0.00 57.07 56.05 2cr4 s TYR 10 Cb 0.18 -2.46 0.00 0.00 -0.11 0.00 0.00 41.96 39.57 2cr4 s TYR 10 CO -0.07 -0.43 0.31 -0.85 -1.11 0.00 0.00 175.55 173.40 2cr4 n GLU 11 N 5.08 0.22 -0.07 -0.62 0.28 -1.26 -4.64 120.64 119.62 2cr4 n GLU 11 Ca -0.13 -0.31 0.12 0.00 -0.16 0.00 0.00 57.16 56.68 2cr4 n GLU 11 Cb 0.49 -0.79 0.36 0.00 1.43 0.00 0.00 31.44 32.93 2cr4 n GLU 11 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 2cr4 n LYS 12 N -0.12 1.89 -2.24 3.44 4.76 -1.26 -4.94 118.16 119.70 2cr4 n LYS 12 Ca 0.00 -1.32 -0.34 0.00 -2.87 0.00 0.00 58.31 53.77 2cr4 n LYS 12 Cb 0.05 -1.44 0.00 0.00 -1.84 0.00 0.00 35.03 31.81 2cr4 n LYS 12 CO 0.00 0.00 0.00 0.14 -1.37 0.00 0.00 177.40 176.17 2cr4 s VAL 13 N -1.81 3.34 -0.02 -0.18 -7.23 -1.26 -4.99 120.40 108.25 2cr4 s VAL 13 Ca 0.34 0.79 -0.24 0.00 -1.81 0.00 0.00 61.98 61.06 2cr4 s VAL 13 Cb 0.19 -3.30 -0.18 0.00 0.56 0.00 0.00 36.38 33.65 2cr4 s VAL 13 CO 0.29 -0.22 1.16 1.55 -0.31 0.00 0.00 175.10 177.57 2cr4 h PRO 14 N 1.07 -0.16 -3.99 4.82 0.13 -1.99 -3.41 132.00 128.46 2cr4 h PRO 14 Ca -0.49 0.01 -0.63 0.00 -0.87 0.00 0.00 66.00 64.01 2cr4 h PRO 14 Cb 1.25 0.04 -0.40 0.00 0.13 0.00 0.00 31.00 32.01 2cr4 h PRO 14 CO 0.57 0.26 -0.71 -0.51 -0.23 0.00 0.00 178.00 177.38 2cr4 s LEU 15 N -9.24 3.91 0.34 1.56 2.01 -1.26 -4.85 118.68 111.15 2cr4 s LEU 15 Ca -0.15 -2.28 -0.28 0.00 0.01 0.00 0.00 54.13 51.44 2cr4 s LEU 15 Cb 0.01 -1.40 -0.09 0.00 0.01 0.00 0.00 46.19 44.72 2cr4 s LEU 15 CO 0.59 -0.34 1.21 -2.16 1.01 0.00 0.00 176.35 176.66 2cr4 s PRO 16 N 0.74 4.31 0.23 1.29 0.04 -1.26 -4.88 135.00 135.47 2cr4 s PRO 16 Ca 0.13 1.99 0.12 0.00 0.04 0.00 0.00 61.00 63.28 2cr4 s PRO 16 Cb -0.21 -2.96 0.66 0.00 0.04 0.00 0.00 34.50 32.04 2cr4 s PRO 16 CO -0.09 -0.15 1.30 0.09 0.04 0.00 0.00 177.00 178.19 2cr4 n ASN 17 N 0.63 0.31 0.05 6.66 4.13 -1.26 -1.76 115.26 124.03 2cr4 n ASN 17 Ca 0.01 0.58 -0.13 0.00 1.68 0.00 0.00 54.58 56.73 2cr4 n ASN 17 Cb 0.44 -0.58 -0.08 0.00 -1.54 0.00 0.00 39.78 38.02 2cr4 n ASN 17 CO 0.00 0.00 0.00 0.28 0.28 0.00 0.00 177.26 177.82 2cr4 h SER 18 N 0.00 -0.06 -0.28 6.41 0.02 -1.90 -2.57 113.55 115.17 2cr4 h SER 18 Ca 0.00 -0.11 0.06 0.00 -0.84 0.00 0.00 61.79 60.90 2cr4 h SER 18 Cb 0.28 0.02 -0.01 0.00 0.14 0.00 0.00 62.40 62.82 2cr4 h SER 18 CO 0.00 0.07 0.20 -0.37 -1.14 0.00 0.00 176.83 175.59 2cr4 h VAL 19 N -0.19 0.91 -1.81 2.27 -1.51 -1.23 -3.37 116.25 111.33 2cr4 h VAL 19 Ca -0.01 -0.04 -0.57 0.00 -1.23 0.00 0.00 66.70 64.85 2cr4 h VAL 19 Cb 0.16 0.79 -0.09 0.00 -2.13 0.00 0.00 31.29 30.03 2cr4 h VAL 19 CO 0.01 0.02 1.24 -0.36 -1.23 0.00 0.00 177.57 177.25 2cr4 s PHE 20 N -5.14 2.42 0.17 5.19 0.40 -0.97 0.00 117.98 120.05 2cr4 s PHE 20 Ca -0.06 -0.44 -0.04 0.00 -0.60 0.00 0.00 56.93 55.80 2cr4 s PHE 20 Cb 0.18 -4.65 -0.05 0.00 0.51 0.00 0.00 43.02 39.01 2cr4 s PHE 20 CO 0.71 -2.00 0.39 0.54 0.70 0.00 0.00 175.22 175.56 2cr4 s VAL 21 N 5.31 5.17 -0.34 -0.44 0.11 -1.02 -4.97 120.40 124.21 2cr4 s VAL 21 Ca 0.40 -0.08 0.03 0.00 -2.93 0.00 0.00 61.98 59.40 2cr4 s VAL 21 Cb -0.05 -3.66 0.35 0.00 -1.53 0.00 0.00 36.38 31.49 2cr4 s VAL 21 CO 0.03 -0.05 1.34 -3.20 -3.33 0.00 0.00 175.10 169.90 2cr4 n ASN 22 N -0.20 3.35 -4.65 3.54 5.15 -1.26 -4.35 115.26 116.83 2cr4 n ASN 22 Ca -0.03 -2.68 -0.34 0.00 -0.60 0.00 0.00 54.58 50.93 2cr4 n ASN 22 Cb 0.52 -0.64 -0.10 0.00 -0.53 0.00 0.00 39.78 39.03 2cr4 n ASN 22 CO 0.00 0.00 0.00 0.28 1.40 0.00 0.00 177.26 178.94 2cr4 s THR 23 N -1.67 4.09 -0.29 -0.44 -1.32 -1.26 -5.01 115.64 109.74 2cr4 s THR 23 Ca 0.27 -0.37 0.08 0.00 -1.21 0.00 0.00 61.69 60.46 2cr4 s THR 23 Cb 0.22 -2.72 0.49 0.00 -1.51 0.00 0.00 72.50 68.98 2cr4 s THR 23 CO 0.06 0.57 1.42 0.35 -2.21 0.00 0.00 174.62 174.81 2cr4 n THR 24 N 2.06 2.54 -4.01 5.08 -2.24 -1.26 -2.46 114.28 113.99 2cr4 n THR 24 Ca -0.18 -2.99 -0.12 0.00 -2.27 0.00 0.00 64.05 58.49 2cr4 n THR 24 Cb 0.53 -0.41 -0.12 0.00 -2.10 0.00 0.00 70.33 68.23 2cr4 n THR 24 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2cr4 s GLU 25 N -3.31 0.32 0.01 -0.78 2.02 -1.26 -4.56 118.70 111.14 2cr4 s GLU 25 Ca 0.45 -0.44 -0.20 0.00 0.02 0.00 0.00 54.97 54.80 2cr4 s GLU 25 Cb 0.41 -0.11 -0.23 0.00 0.10 0.00 0.00 34.13 34.30 2cr4 s GLU 25 CO -0.01 0.02 1.11 0.66 0.02 0.00 0.00 175.26 177.05 2cr4 h SER 26 N 5.17 0.53 -0.68 -0.19 4.64 -1.95 -3.18 113.55 117.90 2cr4 h SER 26 Ca -0.31 -0.75 0.14 0.00 -0.47 0.00 0.00 61.79 60.41 2cr4 h SER 26 Cb 1.20 -0.16 -0.10 0.00 -0.31 0.00 0.00 62.40 63.03 2cr4 h SER 26 CO 0.45 1.20 0.13 0.00 -0.87 0.00 0.00 176.83 177.74 2cr4 h GLU 28 N 0.24 -1.19 -0.85 0.00 4.81 -2.00 -2.62 114.58 112.98 2cr4 h GLU 28 Ca 0.37 0.08 0.19 0.00 -0.13 0.00 0.00 59.36 59.87 2cr4 h GLU 28 Cb 0.60 0.27 -0.16 0.00 0.63 0.00 0.00 28.75 30.10 2cr4 h GLU 28 CO -0.48 -0.79 -0.10 0.28 -0.73 0.00 0.00 179.01 177.19 2cr4 h VAL 29 N -1.23 0.18 -0.74 0.32 2.07 -1.41 0.45 116.25 115.90 2cr4 h VAL 29 Ca -0.11 -0.01 0.10 0.00 0.82 0.00 0.00 66.70 67.50 2cr4 h VAL 29 Cb 0.97 0.15 -0.08 0.00 -1.52 0.00 0.00 31.29 30.81 2cr4 h VAL 29 CO 0.14 0.01 0.37 -0.08 0.02 0.00 0.00 177.57 178.03 2cr4 h GLU 30 N 0.03 0.59 -0.08 1.57 4.81 -1.15 -1.01 114.58 119.35 2cr4 h GLU 30 Ca 0.45 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.63 2cr4 h GLU 30 Cb 0.77 -0.13 -0.00 0.00 0.63 0.00 0.00 28.75 30.01 2cr4 h GLU 30 CO -0.82 0.39 0.02 -0.09 -0.73 0.00 0.00 179.01 177.78 2cr4 h ARG 31 N 0.61 0.13 -0.32 1.92 2.43 0.20 -2.96 114.38 116.38 2cr4 h ARG 31 Ca 0.37 -0.03 0.07 0.00 -0.81 0.00 0.00 59.98 59.57 2cr4 h ARG 31 Cb 0.42 -0.02 -0.06 0.00 -0.42 0.00 0.00 29.97 29.89 2cr4 h ARG 31 CO -0.29 0.33 -0.10 -0.07 -1.51 0.00 0.00 179.97 178.33 2cr4 h LEU 32 N -0.09 -0.36 -0.07 3.80 3.38 -0.50 -1.11 115.31 120.35 2cr4 h LEU 32 Ca 0.02 0.11 0.02 0.00 0.09 0.00 0.00 57.88 58.12 2cr4 h LEU 32 Cb 0.26 0.23 -0.05 0.00 0.09 0.00 0.00 40.66 41.19 2cr4 h LEU 32 CO 0.00 -0.13 -0.42 -0.26 0.09 0.00 0.00 178.44 177.72 2cr4 h PHE 33 N -0.03 -1.25 0.00 1.13 -1.00 -1.16 0.41 116.94 115.04 2cr4 h PHE 33 Ca 0.16 0.05 0.00 0.00 2.81 0.00 0.00 57.97 60.98 2cr4 h PHE 33 Cb 0.27 0.55 0.00 0.00 3.61 0.00 0.00 35.95 40.39 2cr4 h PHE 33 CO -0.32 -0.43 0.01 1.63 -1.61 0.00 0.00 178.31 177.59 2cr4 n LYS 34 N -4.78 0.06 0.01 1.51 5.02 -1.07 -1.69 118.16 117.21 2cr4 n LYS 34 Ca -0.05 0.56 -0.18 0.00 -2.02 0.00 0.00 58.31 56.62 2cr4 n LYS 34 Cb 0.30 -1.71 -0.14 0.00 -0.02 0.00 0.00 35.03 33.46 2cr4 n LYS 34 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2cr4 h ALA 35 N 1.97 -0.06 -0.75 7.82 0.00 0.11 -3.31 119.26 125.04 2cr4 h ALA 35 Ca 0.00 -0.63 0.14 0.00 0.00 0.00 0.00 54.91 54.42 2cr4 h ALA 35 Cb 0.02 0.07 -0.05 0.00 0.00 0.00 0.00 17.79 17.82 2cr4 h ALA 35 CO 0.00 0.25 0.50 1.79 0.00 0.00 0.00 179.25 181.79 2cr4 h THR 36 N -0.59 0.82 -3.65 0.00 1.35 -0.33 -3.41 112.91 107.09 2cr4 h THR 36 Ca -0.09 -0.16 -0.51 0.00 -0.55 0.00 0.00 66.41 65.10 2cr4 h THR 36 Cb 1.42 0.32 -0.02 0.00 -1.73 0.00 0.00 68.15 68.13 2cr4 h THR 36 CO 0.10 0.08 0.31 -0.44 -0.25 0.00 0.00 175.52 175.32 2cr4 s SER 37 N -5.97 7.55 0.35 5.36 0.01 -1.22 -4.59 113.70 115.19 2cr4 s SER 37 Ca -0.08 1.84 0.14 0.00 1.31 0.00 0.00 55.95 59.15 2cr4 s SER 37 Cb 0.21 -2.58 0.63 0.00 0.21 0.00 0.00 66.02 64.49 2cr4 s SER 37 CO 0.77 0.12 1.75 1.55 0.41 0.00 0.00 173.24 177.83 2cr4 h PRO 38 N 4.55 0.00 -0.83 12.44 0.13 -1.83 -2.82 132.00 143.64 2cr4 h PRO 38 Ca -0.45 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.51 2cr4 h PRO 38 Cb 1.20 0.00 -0.10 0.00 0.13 0.00 0.00 31.00 32.23 2cr4 h PRO 38 CO 0.69 0.44 0.22 0.54 -0.23 0.00 0.00 178.00 179.66 2cr4 n ARG 39 N -3.88 3.01 -3.12 0.86 1.74 -1.26 -4.88 116.66 109.12 2cr4 n ARG 39 Ca -0.01 -2.29 -0.20 0.00 -0.77 0.00 0.00 57.85 54.57 2cr4 n ARG 39 Cb 0.49 -1.98 -0.00 0.00 -1.02 0.00 0.00 32.46 29.94 2cr4 n ARG 39 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2cr4 n GLY 40 N -0.07 -0.49 2.98 -0.13 0.00 -1.06 -4.93 105.19 101.48 2cr4 n GLY 40 Ca 0.31 0.07 -0.13 0.00 0.00 0.00 0.00 46.02 46.27 2cr4 n GLY 40 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2cr4 s GLU 41 N -5.76 0.18 1.13 1.61 -1.05 -1.25 -4.83 118.70 108.73 2cr4 s GLU 41 Ca 0.30 0.68 -0.17 0.00 -0.15 0.00 0.00 54.97 55.64 2cr4 s GLU 41 Cb -0.16 -0.19 0.25 0.00 -0.44 0.00 0.00 34.13 33.59 2cr4 s GLU 41 CO 0.37 -0.35 1.10 -1.25 0.95 0.00 0.00 175.26 176.08 2cr4 s PRO 42 N 2.43 -0.61 -0.10 -4.83 0.04 -1.26 -4.68 135.00 125.98 2cr4 s PRO 42 Ca 0.03 0.15 -0.03 0.00 0.04 0.00 0.00 61.00 61.18 2cr4 s PRO 42 Cb -0.13 -1.65 -0.04 0.00 0.04 0.00 0.00 34.50 32.73 2cr4 s PRO 42 CO -0.10 -3.35 0.03 -0.65 0.04 0.00 0.00 177.00 172.98 2cr4 s GLN 43 N -5.23 3.20 -0.03 4.56 -0.21 -1.26 -5.05 119.66 115.64 2cr4 s GLN 43 Ca 0.69 -0.35 -0.38 0.00 0.02 0.00 0.00 55.36 55.34 2cr4 s GLN 43 Cb -0.13 -2.92 -0.16 0.00 1.00 0.00 0.00 33.01 30.80 2cr4 s GLN 43 CO 0.57 0.66 1.50 -3.47 -2.12 0.00 0.00 175.29 172.43 2cr4 n ASP 44 N 2.30 2.03 0.00 5.90 2.03 -1.26 -1.32 116.55 126.23 2cr4 n ASP 44 Ca -0.19 1.10 0.00 0.00 0.52 0.00 0.00 54.79 56.22 2cr4 n ASP 44 Cb 0.54 -1.20 0.00 0.00 -0.72 0.00 0.00 41.12 39.74 2cr4 n ASP 44 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2cr4 n GLY 45 N 3.16 0.51 3.55 0.27 0.00 -1.22 -4.64 105.19 106.83 2cr4 n GLY 45 Ca 0.21 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.84 2cr4 n GLY 45 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 2cr4 n LEU 46 N 0.00 2.36 -4.57 0.99 7.94 -0.43 -3.43 117.00 119.86 2cr4 n LEU 46 Ca 0.00 -0.22 -0.24 0.00 -1.11 0.00 0.00 56.01 54.44 2cr4 n LEU 46 Cb 0.00 -1.50 -0.09 0.00 0.53 0.00 0.00 43.42 42.36 2cr4 n LEU 46 CO 0.00 -1.24 -0.39 -0.72 -1.11 0.00 0.00 177.39 173.93 2cr4 s TYR 47 N 10.71 2.49 0.23 1.96 1.13 -0.75 0.97 117.35 134.09 2cr4 s TYR 47 Ca 1.03 -0.31 -0.08 0.00 -1.41 0.00 0.00 57.07 56.30 2cr4 s TYR 47 Cb -0.35 -1.16 0.03 0.00 -1.10 0.00 0.00 41.96 39.38 2cr4 s TYR 47 CO 0.32 0.64 0.44 0.00 -2.51 0.00 0.00 175.55 174.44 2cr4 s ILE 49 N -2.50 0.28 0.47 0.00 1.01 0.10 -0.85 121.20 119.71 2cr4 s ILE 49 Ca 0.11 -0.69 0.07 0.00 0.00 0.00 0.00 60.65 60.14 2cr4 s ILE 49 Cb -0.03 -1.04 0.01 0.00 0.01 0.00 0.00 42.46 41.42 2cr4 s ILE 49 CO 0.08 -0.47 0.45 0.00 0.00 0.00 0.00 174.94 175.00 2cr4 s ARG 50 N 1.95 2.46 0.46 2.79 1.70 -1.22 -2.45 118.95 124.64 2cr4 s ARG 50 Ca 0.05 -1.64 -0.02 0.00 -0.47 0.00 0.00 55.73 53.64 2cr4 s ARG 50 Cb -0.17 -2.37 -0.02 0.00 -0.57 0.00 0.00 34.95 31.82 2cr4 s ARG 50 CO -0.20 -0.38 0.72 -0.80 -1.08 0.00 0.00 175.30 173.55 2cr4 s ASN 51 N -4.25 6.03 -0.13 -2.89 0.01 -1.03 -0.48 114.94 112.20 2cr4 s ASN 51 Ca 0.47 0.60 0.01 0.00 -0.71 0.00 0.00 52.86 53.22 2cr4 s ASN 51 Cb -0.04 -1.90 0.02 0.00 0.41 0.00 0.00 41.25 39.75 2cr4 s ASN 51 CO 0.28 -0.63 -0.14 -0.55 -1.51 0.00 0.00 177.10 174.55 2cr4 s SER 52 N -4.16 2.52 0.08 -1.22 0.15 -0.94 -4.43 113.70 105.70 2cr4 s SER 52 Ca 0.47 -0.44 -0.22 0.00 0.70 0.00 0.00 55.95 56.46 2cr4 s SER 52 Cb -0.10 -1.10 -0.08 0.00 -1.71 0.00 0.00 66.02 63.04 2cr4 s SER 52 CO 0.41 -0.04 1.36 0.28 1.20 0.00 0.00 173.24 176.45 2cr4 h SER 53 N 7.85 -1.20 -2.51 5.45 0.02 -1.85 -3.42 113.55 117.90 2cr4 h SER 53 Ca -0.35 0.15 -0.56 0.00 -0.84 0.00 0.00 61.79 60.19 2cr4 h SER 53 Cb 1.15 0.48 0.21 0.00 0.14 0.00 0.00 62.40 64.38 2cr4 h SER 53 CO 0.50 -0.28 -1.16 0.41 -1.14 0.00 0.00 176.83 175.15 2cr4 n THR 54 N -4.45 0.42 -0.23 -2.27 -1.04 -1.26 -4.69 114.28 100.75 2cr4 n THR 54 Ca -0.03 -0.43 0.17 0.00 -2.04 0.00 0.00 64.05 61.73 2cr4 n THR 54 Cb 0.23 -0.27 0.33 0.00 -1.82 0.00 0.00 70.33 68.80 2cr4 n THR 54 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 2cr4 n LYS 55 N 0.87 -0.05 -1.15 -2.82 5.02 -1.26 -4.51 118.16 114.26 2cr4 n LYS 55 Ca 0.04 1.01 -0.38 0.00 -2.02 0.00 0.00 58.31 56.97 2cr4 n LYS 55 Cb 0.52 -1.73 0.03 0.00 -0.02 0.00 0.00 35.03 33.83 2cr4 n LYS 55 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 2cr4 n SER 56 N -4.76 -4.50 0.00 4.39 2.88 -1.26 -4.99 113.62 105.38 2cr4 n SER 56 Ca 0.23 0.46 0.00 0.00 -1.33 0.00 0.00 58.87 58.23 2cr4 n SER 56 Cb 0.76 -0.83 0.00 0.00 -0.75 0.00 0.00 64.21 63.38 2cr4 n SER 56 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr4 n GLY 57 N 2.86 0.85 3.79 0.46 0.00 -1.26 -4.48 105.19 107.41 2cr4 n GLY 57 Ca 0.04 -0.29 -0.33 0.00 0.00 0.00 0.00 46.02 45.44 2cr4 n GLY 57 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cr4 s LYS 58 N 1.54 3.25 -0.27 1.61 -0.14 -1.26 -2.21 119.74 122.26 2cr4 s LYS 58 Ca 0.00 1.27 -0.02 0.00 -1.36 0.00 0.00 55.97 55.86 2cr4 s LYS 58 Cb 0.00 -2.02 0.09 0.00 -1.68 0.00 0.00 37.83 34.22 2cr4 s LYS 58 CO 0.00 -0.87 0.08 0.08 -0.76 0.00 0.00 175.35 173.88 2cr4 s VAL 59 N -2.37 0.63 0.13 3.17 1.01 0.36 -0.25 120.40 123.08 2cr4 s VAL 59 Ca 0.65 -1.02 -0.34 0.00 0.00 0.00 0.00 61.98 61.27 2cr4 s VAL 59 Cb -0.17 -1.35 -0.14 0.00 0.00 0.00 0.00 36.38 34.72 2cr4 s VAL 59 CO 0.36 -0.52 1.59 -0.11 0.00 0.00 0.00 175.10 176.42 2cr4 n LEU 60 N 4.97 3.01 -4.15 3.92 7.94 0.54 -3.43 117.00 129.80 2cr4 n LEU 60 Ca -0.05 1.07 -0.33 0.00 -1.11 0.00 0.00 56.01 55.60 2cr4 n LEU 60 Cb 0.44 -1.40 -0.16 0.00 0.53 0.00 0.00 43.42 42.82 2cr4 n LEU 60 CO 0.11 -0.33 -0.54 -0.69 -1.11 0.00 0.00 177.39 174.83 2cr4 s VAL 61 N 1.22 2.05 -0.04 1.96 1.01 -0.03 0.14 120.40 126.72 2cr4 s VAL 61 Ca 0.81 -0.96 0.01 0.00 0.00 0.00 0.00 61.98 61.84 2cr4 s VAL 61 Cb -0.71 -1.83 -0.03 0.00 0.00 0.00 0.00 36.38 33.82 2cr4 s VAL 61 CO 0.40 0.55 -0.06 -0.69 0.00 0.00 0.00 175.10 175.30 2cr4 s VAL 62 N 0.97 3.79 -0.26 2.92 1.01 -1.25 -0.10 120.40 127.48 2cr4 s VAL 62 Ca -0.03 -0.55 -0.23 0.00 0.00 0.00 0.00 61.98 61.17 2cr4 s VAL 62 Cb -0.15 -2.59 -0.01 0.00 0.00 0.00 0.00 36.38 33.64 2cr4 s VAL 62 CO -0.06 0.53 0.77 0.86 0.00 0.00 0.00 175.10 177.20 2cr4 s TRP 63 N -0.89 3.28 -0.96 5.22 -0.11 0.27 -1.43 118.94 124.31 2cr4 s TRP 63 Ca 0.14 0.97 -0.16 0.00 1.22 0.00 0.00 56.10 58.28 2cr4 s TRP 63 Cb -0.11 -3.03 0.18 0.00 -1.50 0.00 0.00 33.47 29.00 2cr4 s TRP 63 CO 0.04 -0.42 1.07 0.34 -4.62 0.00 0.00 176.95 173.36 2cr4 s ASP 64 N 1.44 6.81 0.67 5.86 2.15 0.92 -3.40 116.67 131.12 2cr4 s ASP 64 Ca 0.32 -2.54 0.41 0.00 0.43 0.00 0.00 52.55 51.17 2cr4 s ASP 64 Cb -0.15 -2.33 2.23 0.00 -0.30 0.00 0.00 42.92 42.37 2cr4 s ASP 64 CO 0.09 -0.79 2.27 -0.08 -0.17 0.00 0.00 175.17 176.48 2cr4 h GLU 65 N 8.04 0.00 -0.12 4.34 4.57 -1.92 1.10 114.58 130.60 2cr4 h GLU 65 Ca 0.17 0.00 -0.17 0.00 -1.18 0.00 0.00 59.36 58.19 2cr4 h GLU 65 Cb 0.99 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.57 2cr4 h GLU 65 CO 1.02 0.00 -0.63 1.79 -1.18 0.00 0.00 179.01 180.01 2cr4 h THR 66 N 0.00 1.36 -0.08 0.32 1.35 -1.93 -3.26 112.91 110.67 2cr4 h THR 66 Ca 0.00 -1.96 0.00 0.00 -0.55 0.00 0.00 66.41 63.90 2cr4 h THR 66 Cb 0.16 1.95 0.00 0.00 -1.73 0.00 0.00 68.15 68.53 2cr4 h THR 66 CO -0.00 0.59 0.00 -1.20 -0.25 0.00 0.00 175.52 174.66 2cr4 n SER 67 N -3.90 2.02 -3.92 5.36 7.64 -0.19 -5.01 113.62 115.62 2cr4 n SER 67 Ca -0.03 -1.79 -0.30 0.00 1.01 0.00 0.00 58.87 57.76 2cr4 n SER 67 Cb 0.65 -0.05 -0.01 0.00 -1.01 0.00 0.00 64.21 63.79 2cr4 n SER 67 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 2cr4 n ASN 68 N -0.11 -2.03 -3.01 6.43 5.15 0.36 -4.95 115.26 117.09 2cr4 n ASN 68 Ca 0.03 -1.07 -0.15 0.00 -0.60 0.00 0.00 54.58 52.79 2cr4 n ASN 68 Cb 0.25 -2.85 -0.03 0.00 -0.53 0.00 0.00 39.78 36.62 2cr4 n ASN 68 CO 0.00 0.00 0.00 2.29 1.40 0.00 0.00 177.26 180.95 2cr4 n LYS 69 N -4.44 0.72 -5.16 1.20 2.85 -1.04 -4.99 118.16 107.30 2cr4 n LYS 69 Ca -0.23 -2.81 -0.29 0.00 -1.05 0.00 0.00 58.31 53.93 2cr4 n LYS 69 Cb 0.65 2.73 -0.16 0.00 -0.65 0.00 0.00 35.03 37.59 2cr4 n LYS 69 CO 0.00 0.00 0.00 0.14 -0.05 0.00 0.00 177.40 177.49 2cr4 s VAL 70 N -2.80 1.84 0.50 0.58 -7.23 -1.26 -0.05 120.40 111.98 2cr4 s VAL 70 Ca 0.29 -1.00 0.08 0.00 -1.81 0.00 0.00 61.98 59.55 2cr4 s VAL 70 Cb -0.01 -1.53 0.05 0.00 0.56 0.00 0.00 36.38 35.44 2cr4 s VAL 70 CO 0.21 0.52 0.68 -0.13 -0.31 0.00 0.00 175.10 176.07 2cr4 s ARG 71 N -0.51 2.56 -0.11 4.82 1.81 -0.52 -4.96 118.95 122.05 2cr4 s ARG 71 Ca 0.08 -1.40 -0.00 0.00 -1.72 0.00 0.00 55.73 52.69 2cr4 s ARG 71 Cb -0.09 -2.69 0.02 0.00 -0.45 0.00 0.00 34.95 31.74 2cr4 s ARG 71 CO -0.01 -0.57 -0.07 -0.80 -0.68 0.00 0.00 175.30 173.17 2cr4 s ASN 72 N -4.50 2.10 -0.42 0.23 0.02 -1.26 -3.81 114.94 107.30 2cr4 s ASN 72 Ca 0.58 -0.28 0.02 0.00 -1.02 0.00 0.00 52.86 52.17 2cr4 s ASN 72 Cb -0.08 -0.80 0.12 0.00 0.02 0.00 0.00 41.25 40.51 2cr4 s ASN 72 CO 0.36 -0.12 0.19 -0.31 0.02 0.00 0.00 177.10 177.24 2cr4 s TYR 73 N 1.70 2.57 0.31 2.20 2.02 0.38 -4.96 117.35 121.56 2cr4 s TYR 73 Ca 0.04 -2.61 -0.29 0.00 -0.37 0.00 0.00 57.07 53.84 2cr4 s TYR 73 Cb -0.13 -2.29 -0.11 0.00 -0.40 0.00 0.00 41.96 39.03 2cr4 s TYR 73 CO -0.08 -0.82 1.53 -0.98 -1.57 0.00 0.00 175.55 173.63 2cr4 s ARG 74 N 0.49 4.16 -0.37 -0.62 3.03 -1.26 0.20 118.95 124.57 2cr4 s ARG 74 Ca 0.15 2.51 -0.11 0.00 2.03 0.00 0.00 55.73 60.31 2cr4 s ARG 74 Cb -0.23 -3.03 0.02 0.00 -1.03 0.00 0.00 34.95 30.69 2cr4 s ARG 74 CO -0.05 -0.55 0.21 0.42 -1.13 0.00 0.00 175.30 174.20 2cr4 s ILE 75 N -0.31 4.64 0.69 4.99 1.01 0.65 -4.57 121.20 128.29 2cr4 s ILE 75 Ca 0.59 -0.81 -0.04 0.00 0.00 0.00 0.00 60.65 60.39 2cr4 s ILE 75 Cb -0.46 -3.58 0.08 0.00 0.01 0.00 0.00 42.46 38.51 2cr4 s ILE 75 CO 0.51 -0.22 0.98 -0.36 0.00 0.00 0.00 174.94 175.84 2cr4 s PHE 76 N 1.57 2.51 -0.33 3.97 0.08 -0.92 -4.45 117.98 120.42 2cr4 s PHE 76 Ca 0.02 0.16 -0.00 0.00 0.12 0.00 0.00 56.93 57.23 2cr4 s PHE 76 Cb -0.19 -3.12 0.11 0.00 -0.57 0.00 0.00 43.02 39.25 2cr4 s PHE 76 CO 0.07 -1.44 0.12 -2.00 -0.10 0.00 0.00 175.22 171.86 2cr4 s GLU 77 N -5.16 0.78 -0.05 0.44 2.12 -1.26 -3.22 118.70 112.35 2cr4 s GLU 77 Ca 0.62 -1.19 0.04 0.00 0.36 0.00 0.00 54.97 54.80 2cr4 s GLU 77 Cb -0.09 -2.01 -0.00 0.00 0.26 0.00 0.00 34.13 32.29 2cr4 s GLU 77 CO 0.44 -1.01 -0.18 0.21 -0.54 0.00 0.00 175.26 174.18 2cr4 s LYS 78 N 1.45 1.92 -1.25 4.30 2.20 -0.95 -4.71 119.74 122.70 2cr4 s LYS 78 Ca 0.11 -0.63 0.00 0.00 -0.36 0.00 0.00 55.97 55.09 2cr4 s LYS 78 Cb -0.18 -1.63 0.00 0.00 -1.51 0.00 0.00 37.83 34.50 2cr4 s LYS 78 CO -0.21 0.23 0.00 -3.47 -0.36 0.00 0.00 175.35 171.53 2cr4 n ASP 79 N 3.22 -3.85 -1.24 1.43 2.03 -1.26 0.30 116.55 117.19 2cr4 n ASP 79 Ca -0.19 0.24 -0.10 0.00 0.52 0.00 0.00 54.79 55.27 2cr4 n ASP 79 Cb 0.53 -3.39 0.00 0.00 -0.72 0.00 0.00 41.12 37.54 2cr4 n ASP 79 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 2cr4 n SER 80 N -1.26 -3.37 -3.73 1.67 2.88 -1.26 -5.02 113.62 103.52 2cr4 n SER 80 Ca -0.15 -0.06 -0.16 0.00 -1.33 0.00 0.00 58.87 57.18 2cr4 n SER 80 Cb 0.54 -2.49 -0.16 0.00 -0.75 0.00 0.00 64.21 61.35 2cr4 n SER 80 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 2cr4 s LYS 81 N -4.70 0.00 0.33 -1.46 1.02 0.15 -4.66 119.74 110.42 2cr4 s LYS 81 Ca 0.05 0.33 -0.28 0.00 0.02 0.00 0.00 55.97 56.09 2cr4 s LYS 81 Cb -0.02 -0.27 -0.10 0.00 -0.52 0.00 0.00 37.83 36.92 2cr4 s LYS 81 CO 0.07 -0.21 1.20 -0.06 -0.92 0.00 0.00 175.35 175.42 2cr4 s PHE 82 N 1.45 3.25 0.12 3.18 0.08 -0.60 -2.24 117.98 123.21 2cr4 s PHE 82 Ca -0.05 1.55 -0.13 0.00 0.12 0.00 0.00 56.93 58.42 2cr4 s PHE 82 Cb -0.12 -3.47 0.02 0.00 -0.57 0.00 0.00 43.02 38.87 2cr4 s PHE 82 CO -0.04 -1.25 0.32 1.52 -0.10 0.00 0.00 175.22 175.66 2cr4 s TYR 83 N -1.21 -0.03 0.00 0.36 -0.85 -1.20 0.20 117.35 114.63 2cr4 s TYR 83 Ca 0.49 -0.34 0.00 0.00 -0.52 0.00 0.00 57.07 56.70 2cr4 s TYR 83 Cb -0.35 0.13 0.00 0.00 0.38 0.00 0.00 41.96 42.12 2cr4 s TYR 83 CO 0.45 -0.66 0.00 1.28 -1.52 0.00 0.00 175.55 175.11 2cr4 n LEU 84 N -0.17 0.00 -0.08 -3.49 4.77 -1.26 -2.17 117.00 114.60 2cr4 n LEU 84 Ca -0.15 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.71 2cr4 n LEU 84 Cb 0.63 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.65 2cr4 n LEU 84 CO 0.20 0.00 -1.05 -1.84 -1.33 0.00 0.00 177.39 173.37 2cr4 n GLU 85 N -1.52 0.40 0.00 3.23 0.00 -1.26 -4.99 120.64 116.50 2cr4 n GLU 85 Ca 0.00 0.11 0.00 0.00 0.00 0.00 0.00 57.16 57.27 2cr4 n GLU 85 Cb 0.09 -1.29 0.00 0.00 0.00 0.00 0.00 31.44 30.24 2cr4 n GLU 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2cr4 n GLY 86 N 2.57 1.17 0.34 -1.84 0.00 -1.26 -4.89 105.19 101.28 2cr4 n GLY 86 Ca -0.30 -0.36 0.16 0.00 0.00 0.00 0.00 46.02 45.52 2cr4 n GLY 86 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 2cr4 h GLU 87 N 0.00 0.57 -5.70 1.61 4.11 -2.01 -3.35 114.58 109.81 2cr4 h GLU 87 Ca 0.00 -0.03 -0.63 0.00 0.07 0.00 0.00 59.36 58.76 2cr4 h GLU 87 Cb 0.00 -0.13 -0.13 0.00 0.50 0.00 0.00 28.75 28.99 2cr4 h GLU 87 CO 0.00 0.37 0.30 0.08 0.07 0.00 0.00 179.01 179.84 2cr4 s VAL 88 N -5.81 4.69 0.30 -1.06 1.01 -1.26 -5.02 120.40 113.25 2cr4 s VAL 88 Ca -0.11 0.36 0.01 0.00 0.00 0.00 0.00 61.98 62.24 2cr4 s VAL 88 Cb 0.27 -4.30 -0.00 0.00 0.00 0.00 0.00 36.38 32.35 2cr4 s VAL 88 CO 0.79 -0.69 0.04 0.18 0.00 0.00 0.00 175.10 175.42 2cr4 n LEU 89 N 6.61 0.00 -3.59 3.92 4.32 -1.26 -4.24 117.00 122.77 2cr4 n LEU 89 Ca 0.01 -2.00 -0.13 0.00 -0.02 0.00 0.00 56.01 53.88 2cr4 n LEU 89 Cb 0.48 0.40 -0.12 0.00 -1.62 0.00 0.00 43.42 42.56 2cr4 n LEU 89 CO 0.58 -0.29 -0.11 -0.36 -1.22 0.00 0.00 177.39 175.98 2cr4 s PHE 90 N -2.30 -0.51 0.52 -1.77 0.40 0.13 -4.94 117.98 109.51 2cr4 s PHE 90 Ca 0.05 0.90 0.33 0.00 -0.60 0.00 0.00 56.93 57.62 2cr4 s PHE 90 Cb 0.00 -0.04 1.15 0.00 0.51 0.00 0.00 43.02 44.64 2cr4 s PHE 90 CO 0.04 -0.47 1.26 1.55 0.70 0.00 0.00 175.22 178.30 2cr4 n VAL 91 N 5.35 0.00 -3.60 -0.44 3.14 -1.26 -1.56 118.33 119.96 2cr4 n VAL 91 Ca -0.06 1.21 -0.16 0.00 -2.96 0.00 0.00 64.34 62.37 2cr4 n VAL 91 Cb 0.50 -2.10 -0.07 0.00 -1.06 0.00 0.00 33.84 31.11 2cr4 n VAL 91 CO 0.00 0.00 0.00 -0.94 -6.46 0.00 0.00 176.83 169.43 2cr4 s SER 92 N -3.62 -0.57 0.34 6.55 1.04 -1.26 -4.66 113.70 111.52 2cr4 s SER 92 Ca -0.03 0.74 0.13 0.00 0.48 0.00 0.00 55.95 57.26 2cr4 s SER 92 Cb 0.18 0.68 1.06 0.00 0.10 0.00 0.00 66.02 68.04 2cr4 s SER 92 CO 0.59 -0.49 1.64 0.58 0.98 0.00 0.00 173.24 176.54 2cr4 h VAL 93 N 3.43 0.23 -0.03 5.02 2.07 -1.93 -1.89 116.25 123.14 2cr4 h VAL 93 Ca -0.28 -0.08 0.01 0.00 0.82 0.00 0.00 66.70 67.17 2cr4 h VAL 93 Cb 1.15 -0.02 -0.02 0.00 -1.52 0.00 0.00 31.29 30.88 2cr4 h VAL 93 CO 0.32 0.04 -0.18 1.23 0.02 0.00 0.00 177.57 179.01 2cr4 h GLY 94 N 0.23 -1.39 -0.64 2.17 0.00 -1.93 -0.65 103.07 100.85 2cr4 h GLY 94 Ca 0.72 0.67 0.29 0.00 0.00 0.00 0.00 47.33 49.01 2cr4 h GLY 94 CO -0.66 -0.46 0.33 0.23 0.00 0.00 0.00 176.54 175.98 2cr4 h SER 95 N -0.20 0.10 -0.04 0.19 0.87 -1.72 0.29 113.55 113.04 2cr4 h SER 95 Ca 0.01 0.22 0.01 0.00 -1.23 0.00 0.00 61.79 60.80 2cr4 h SER 95 Cb 0.23 0.27 -0.01 0.00 -0.44 0.00 0.00 62.40 62.44 2cr4 h SER 95 CO -0.14 -0.23 -0.03 -0.03 -0.53 0.00 0.00 176.83 175.88 2cr4 h MET 96 N 0.17 -0.03 -0.85 2.24 4.05 -1.18 0.66 114.93 119.99 2cr4 h MET 96 Ca 0.65 0.00 0.06 0.00 -0.28 0.00 0.00 59.70 60.14 2cr4 h MET 96 Cb 1.45 0.01 -0.06 0.00 -0.80 0.00 0.00 31.60 32.20 2cr4 h MET 96 CO -0.70 -0.02 0.53 0.28 0.23 0.00 0.00 176.91 177.23 2cr4 h VAL 97 N -0.03 1.04 -0.12 -5.77 2.07 1.00 0.22 116.25 114.66 2cr4 h VAL 97 Ca 0.03 -0.33 -0.11 0.00 0.82 0.00 0.00 66.70 67.11 2cr4 h VAL 97 Cb 0.07 -0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 29.82 2cr4 h VAL 97 CO -0.06 0.18 -0.41 -0.33 0.02 0.00 0.00 177.57 176.97 2cr4 h GLU 98 N 0.97 0.26 -0.12 1.57 5.08 -0.86 -2.26 114.58 119.22 2cr4 h GLU 98 Ca 0.37 -0.12 -0.06 0.00 -1.00 0.00 0.00 59.36 58.55 2cr4 h GLU 98 Cb 0.16 -0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.41 2cr4 h GLU 98 CO -0.17 0.63 -0.17 1.25 -1.00 0.00 0.00 179.01 179.55 2cr4 h HIS 99 N 0.22 0.40 -0.31 4.33 2.76 0.26 -3.16 115.15 119.65 2cr4 h HIS 99 Ca 0.02 -0.13 -0.04 0.00 -2.20 0.00 0.00 60.37 58.02 2cr4 h HIS 99 Cb 0.81 -0.08 -0.02 0.00 1.55 0.00 0.00 27.41 29.68 2cr4 h HIS 99 CO 0.02 0.77 0.02 1.88 -1.30 0.00 0.00 177.93 179.32 2cr4 h TYR 100 N -0.08 0.47 -0.68 5.26 0.05 -0.95 -2.48 116.97 118.55 2cr4 h TYR 100 Ca 0.01 -0.04 0.20 0.00 0.05 0.00 0.00 58.73 58.96 2cr4 h TYR 100 Cb 0.72 -0.14 -0.03 0.00 1.01 0.00 0.00 36.73 38.29 2cr4 h TYR 100 CO 0.10 0.45 1.05 0.45 -1.05 0.00 0.00 178.16 179.16 2cr4 h HIS 101 N 0.45 0.00 0.00 4.88 3.86 -1.37 0.55 115.15 123.52 2cr4 h HIS 101 Ca 0.10 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.29 2cr4 h HIS 101 Cb 0.26 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.73 2cr4 h HIS 101 CO 0.01 0.00 -1.18 0.25 0.86 0.00 0.00 177.93 177.87 2cr4 n THR 102 N -3.10 0.07 -3.84 2.45 -2.24 -0.98 -4.84 114.28 101.81 2cr4 n THR 102 Ca 0.15 -0.10 -0.35 0.00 -2.27 0.00 0.00 64.05 61.48 2cr4 n THR 102 Cb 1.26 -0.03 -0.13 0.00 -2.10 0.00 0.00 70.33 69.33 2cr4 n THR 102 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 2cr4 s HIS 103 N -2.18 3.52 0.78 4.78 4.02 0.19 -5.09 115.29 121.31 2cr4 s HIS 103 Ca -0.01 -2.32 -0.17 0.00 1.02 0.00 0.00 55.06 53.57 2cr4 s HIS 103 Cb 0.02 -2.89 -0.15 0.00 -1.02 0.00 0.00 32.58 28.54 2cr4 s HIS 103 CO 0.14 -0.92 -0.48 0.28 1.02 0.00 0.00 174.74 174.77 2cr4 n VAL 104 N 4.57 0.04 -2.12 -0.90 0.31 -1.24 -4.32 118.33 114.65 2cr4 n VAL 104 Ca -0.05 -0.50 -0.32 0.00 -0.01 0.00 0.00 64.34 63.47 2cr4 n VAL 104 Cb 0.42 -0.02 -0.01 0.00 -0.91 0.00 0.00 33.84 33.32 2cr4 n VAL 104 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 2cr4 s LEU 105 N 6.49 3.42 0.86 7.52 1.43 -0.73 -5.00 118.68 132.67 2cr4 s LEU 105 Ca 0.48 1.49 -0.11 0.00 -1.03 0.00 0.00 54.13 54.96 2cr4 s LEU 105 Cb -0.32 -4.49 0.11 0.00 0.03 0.00 0.00 46.19 41.52 2cr4 s LEU 105 CO 0.75 -0.74 1.09 -2.16 0.23 0.00 0.00 176.35 175.53 2cr4 s PRO 106 N -4.64 1.56 -1.33 1.29 0.04 -1.26 -3.72 135.00 126.94 2cr4 s PRO 106 Ca 0.57 0.93 0.00 0.00 0.04 0.00 0.00 61.00 62.53 2cr4 s PRO 106 Cb -0.11 -1.84 0.00 0.00 0.04 0.00 0.00 34.50 32.60 2cr4 s PRO 106 CO 0.43 -2.06 0.00 -1.13 0.04 0.00 0.00 177.00 174.28 2cr4 n SER 107 N -3.77 -4.47 -1.92 6.66 3.41 -1.26 -4.95 113.62 107.32 2cr4 n SER 107 Ca 0.08 0.16 -0.05 0.00 -0.26 0.00 0.00 58.87 58.80 2cr4 n SER 107 Cb 0.55 -3.41 0.01 0.00 -0.26 0.00 0.00 64.21 61.10 2cr4 n SER 107 CO 0.00 0.00 0.00 1.57 -0.16 0.00 0.00 175.04 176.45 2cr4 n HIS 108 N -3.31 -1.62 0.00 7.33 -0.00 -1.24 -5.09 115.22 111.29 2cr4 n HIS 108 Ca -0.15 -0.97 0.00 0.00 -0.00 0.00 0.00 57.72 56.59 2cr4 n HIS 108 Cb 0.54 0.45 0.00 0.00 -0.00 0.00 0.00 29.99 30.98 2cr4 n HIS 108 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 2cr4 n GLN 109 N -0.27 0.00 -2.84 1.57 10.64 -1.26 -4.91 117.38 120.31 2cr4 n GLN 109 Ca -0.04 0.00 -0.23 0.00 -1.83 0.00 0.00 57.00 54.90 2cr4 n GLN 109 Cb 0.30 -0.44 -0.02 0.00 -0.86 0.00 0.00 30.24 29.22 2cr4 n GLN 109 CO 0.00 0.00 0.00 0.43 -1.83 0.00 0.00 177.06 175.66 2cr4 n SER 110 N -2.54 3.33 -3.79 2.61 7.64 -1.26 -4.94 113.62 114.68 2cr4 n SER 110 Ca 0.00 -3.41 -0.30 0.00 1.01 0.00 0.00 58.87 56.17 2cr4 n SER 110 Cb 0.28 -0.54 -0.14 0.00 -1.01 0.00 0.00 64.21 62.79 2cr4 n SER 110 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 2cr4 s LEU 111 N -3.22 2.99 0.00 -3.43 2.96 -1.26 -4.96 118.68 111.76 2cr4 s LEU 111 Ca 0.44 -2.23 0.03 0.00 -0.22 0.00 0.00 54.13 52.15 2cr4 s LEU 111 Cb 0.35 -1.12 0.03 0.00 0.50 0.00 0.00 46.19 45.96 2cr4 s LEU 111 CO -0.11 -0.34 0.26 0.18 -1.32 0.00 0.00 176.35 175.02 2cr4 n LEU 112 N 4.09 0.00 -4.10 -0.68 4.77 -1.26 -1.77 117.00 118.05 2cr4 n LEU 112 Ca 0.04 -1.34 -0.36 0.00 -0.03 0.00 0.00 56.01 54.31 2cr4 n LEU 112 Cb 0.38 -0.08 -0.10 0.00 -2.33 0.00 0.00 43.42 41.29 2cr4 n LEU 112 CO 0.20 -0.48 -0.02 -0.76 -1.33 0.00 0.00 177.39 175.00 2cr4 s LEU 113 N 0.00 5.22 -0.06 2.23 1.43 -1.26 -4.60 118.68 121.63 2cr4 s LEU 113 Ca 0.20 -2.63 -0.03 0.00 -1.03 0.00 0.00 54.13 50.64 2cr4 s LEU 113 Cb -0.02 -1.84 -0.01 0.00 0.03 0.00 0.00 46.19 44.35 2cr4 s LEU 113 CO 0.13 -0.41 -0.06 0.03 0.23 0.00 0.00 176.35 176.27 2cr4 h ARG 114 N 7.30 0.00 -5.14 1.70 3.08 -1.84 -3.42 114.38 116.05 2cr4 h ARG 114 Ca -0.05 0.00 -0.52 0.00 0.07 0.00 0.00 59.98 59.48 2cr4 h ARG 114 Cb 0.98 0.00 -0.31 0.00 0.08 0.00 0.00 29.97 30.72 2cr4 h ARG 114 CO 0.71 0.00 -0.82 -1.01 -1.07 0.00 0.00 179.97 177.78 2cr4 s HIS 115 N -1.49 1.48 0.90 3.04 3.76 -1.22 -5.04 115.29 116.71 2cr4 s HIS 115 Ca -0.05 -0.40 -0.15 0.00 -0.15 0.00 0.00 55.06 54.32 2cr4 s HIS 115 Cb 0.01 -1.00 0.22 0.00 1.11 0.00 0.00 32.58 32.92 2cr4 s HIS 115 CO 0.07 -0.13 0.80 -0.35 -0.85 0.00 0.00 174.74 174.28 2cr4 n PRO 116 N 3.13 -2.57 -3.51 8.40 -0.04 -1.26 -1.81 135.00 137.34 2cr4 n PRO 116 Ca -0.18 -1.27 -0.35 0.00 -0.04 0.00 0.00 63.50 61.66 2cr4 n PRO 116 Cb 0.53 -1.19 -0.05 0.00 -0.04 0.00 0.00 33.50 32.75 2cr4 n PRO 116 CO 0.00 0.00 0.00 -0.47 -0.04 0.00 0.00 175.50 174.99 2cr4 s TYR 117 N -2.44 3.58 0.00 0.54 5.04 0.69 -4.33 117.35 120.43 2cr4 s TYR 117 Ca 0.52 0.86 0.00 0.00 -2.44 0.00 0.00 57.07 56.01 2cr4 s TYR 117 Cb -0.05 -2.22 0.00 0.00 0.35 0.00 0.00 41.96 40.04 2cr4 s TYR 117 CO 0.40 0.48 0.00 0.41 -1.34 0.00 0.00 175.55 175.50 2cr4 n GLY 118 N 0.80 1.14 3.02 8.97 0.00 -1.26 -2.95 105.19 114.91 2cr4 n GLY 118 Ca -0.07 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.59 2cr4 n GLY 118 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2cr4 n TYR 119 N 0.00 -4.01 -2.92 1.61 9.36 -1.26 -4.83 117.16 115.12 2cr4 n TYR 119 Ca 0.00 0.16 -0.43 0.00 3.32 0.00 0.00 57.90 60.95 2cr4 n TYR 119 Cb 0.00 -1.44 -0.05 0.00 -0.63 0.00 0.00 39.34 37.23 2cr4 n TYR 119 CO 0.00 0.00 0.00 0.95 0.22 0.00 0.00 176.86 178.03 2cr4 s THR 120 N -2.02 4.49 -0.24 2.97 -4.23 -1.26 -4.97 115.64 110.37 2cr4 s THR 120 Ca 0.40 -0.10 -0.04 0.00 -1.18 0.00 0.00 61.69 60.78 2cr4 s THR 120 Cb -0.11 -4.53 0.13 0.00 1.34 0.00 0.00 72.50 69.34 2cr4 s THR 120 CO 0.78 -1.14 0.43 -0.44 -0.54 0.00 0.00 174.62 173.71 2cr4 s SER 121 N 3.06 -0.18 0.00 3.99 0.01 -1.26 -5.13 113.70 114.19 2cr4 s SER 121 Ca 0.24 0.55 0.00 0.00 1.31 0.00 0.00 55.95 58.05 2cr4 s SER 121 Cb -0.15 1.38 0.00 0.00 0.21 0.00 0.00 66.02 67.46 2cr4 s SER 121 CO 0.15 -0.28 0.00 0.61 0.41 0.00 0.00 173.24 174.13 2cr4 n GLY 122 N 5.38 -1.31 0.00 3.44 0.00 -1.26 -4.48 105.19 106.97 2cr4 n GLY 122 Ca -0.05 -2.11 0.06 0.00 0.00 0.00 0.00 46.02 43.93 2cr4 n GLY 122 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2cr4 n PRO 123 N 0.00 0.49 -0.10 1.61 -0.04 -1.26 -4.20 135.00 131.49 2cr4 n PRO 123 Ca 0.00 0.00 -0.03 0.00 -0.04 0.00 0.00 63.50 63.43 2cr4 n PRO 123 Cb 0.00 -1.41 -0.02 0.00 -0.04 0.00 0.00 33.50 32.02 2cr4 n PRO 123 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2cr4 n SER 124 N -0.91 -0.26 -3.88 3.54 2.88 -1.26 -4.75 113.62 108.98 2cr4 n SER 124 Ca 0.10 0.87 -0.09 0.00 -1.33 0.00 0.00 58.87 58.41 2cr4 n SER 124 Cb 0.04 -0.27 -0.05 0.00 -0.75 0.00 0.00 64.21 63.19 2cr4 n SER 124 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 2cr4 s SER 125 N -3.86 -0.00 0.00 -3.46 0.01 -1.26 -4.66 113.70 100.48 2cr4 s SER 125 Ca -0.03 -0.98 0.00 0.00 1.31 0.00 0.00 55.95 56.25 2cr4 s SER 125 Cb 0.03 0.61 0.00 0.00 0.21 0.00 0.00 66.02 66.87 2cr4 s SER 125 CO 0.15 -1.19 0.00 0.61 0.41 0.00 0.00 173.24 173.23