FMO DATABASE

FMODB ID: 499QN

Calculation Name: 4LL1-A-Xray372

Preferred Name: Thioredoxin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4LL1

Chain ID: A

ChEMBL ID: CHEMBL2010624

UniProt ID: P10599

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3349171.08145
FMO2-HF: Nuclear repulsion	3240463.348272
FMO2-HF: Total energy	-108707.733178
FMO2-MP2: Total energy	-109024.250738

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:7:ILE)

Summations of interaction energy for fragment #1(A:7:ILE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-14.262	-2.715	6.037	-4.845	-12.738	-0.026

Interaction energy analysis for fragmet #1(A:7:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.036

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	9	SER	0	0.023	0.016	3.015	-1.969	0.284	0.139	-0.905	-1.487	-0.001
4	A	10	PHE	0	0.018	-0.006	2.711	-1.560	-0.041	0.569	-0.582	-1.506	-0.004
5	A	11	GLU	-1	-0.930	-0.957	4.420	-1.390	-1.363	0.000	-0.013	-0.014	0.000
6	A	12	VAL	0	0.011	0.016	8.118	0.135	0.135	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.036	-0.031	11.489	0.018	0.018	0.000	0.000	0.000	0.000
8	A	14	PHE	0	0.008	-0.009	14.001	0.039	0.039	0.000	0.000	0.000	0.000
9	A	15	ASN	0	0.018	-0.018	17.644	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.860	-0.920	20.112	-0.208	-0.208	0.000	0.000	0.000	0.000
11	A	17	PRO	0	-0.102	-0.064	18.384	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.942	-0.952	20.185	-0.266	-0.266	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.912	0.974	23.450	0.205	0.205	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.011	0.004	24.782	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	21	TYR	0	-0.016	-0.018	21.704	0.019	0.019	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.037	0.005	27.670	0.003	0.003	0.000	0.000	0.000	0.000
17	A	23	SER	0	-0.055	-0.049	29.805	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.006	-0.016	31.318	0.003	0.003	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.875	-0.915	27.734	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.952	0.975	24.227	0.155	0.155	0.000	0.000	0.000	0.000
21	A	27	VAL	0	-0.009	0.015	20.283	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	28	ALA	0	-0.016	-0.020	20.160	0.004	0.004	0.000	0.000	0.000	0.000
23	A	29	GLY	0	-0.014	-0.013	16.983	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.929	0.983	13.112	0.391	0.391	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.003	0.008	7.998	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.019	-0.008	8.445	0.110	0.110	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.004	-0.006	3.289	-0.864	-0.379	0.053	-0.096	-0.441	0.000
28	A	34	GLU	-1	-0.881	-0.946	3.965	-0.163	-0.017	-0.001	-0.025	-0.120	0.000
29	A	35	VAL	0	-0.029	-0.021	2.250	-3.281	-1.607	1.964	-1.071	-2.566	-0.007
30	A	36	CYS	0	-0.018	-0.021	3.573	-1.175	-0.818	0.006	-0.076	-0.287	0.000
31	A	37	GLU	-1	-0.893	-0.935	5.276	2.420	2.420	0.000	0.000	0.000	0.000
32	A	38	VAL	0	0.009	-0.009	5.731	0.196	0.196	0.000	0.000	0.000	0.000
33	A	39	THR	0	-0.041	-0.020	2.456	0.071	0.493	0.530	-0.201	-0.750	0.000
34	A	40	ARG	1	0.940	0.982	5.765	-0.994	-0.994	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.003	-0.008	4.756	0.055	0.155	-0.001	-0.005	-0.095	0.000
36	A	42	LYS	1	0.934	0.948	7.206	-0.138	-0.138	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.042	0.028	9.254	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.027	0.018	7.433	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.851	0.915	10.069	0.390	0.390	0.000	0.000	0.000	0.000
40	A	46	ILE	0	-0.015	-0.015	11.790	-0.109	-0.109	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.015	0.014	14.313	0.049	0.049	0.000	0.000	0.000	0.000
42	A	48	ALA	0	-0.019	-0.004	16.772	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	49	CYS	0	-0.032	-0.032	19.158	0.033	0.033	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.054	0.026	21.876	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	51	VAL	0	-0.003	-0.003	24.578	0.021	0.021	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.021	0.014	27.089	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.913	0.957	29.911	0.185	0.185	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.016	-0.016	31.662	0.000	0.000	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.019	-0.023	33.857	0.002	0.002	0.000	0.000	0.000	0.000
50	A	56	TRP	0	-0.023	-0.017	36.712	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	57	MET	0	0.025	-0.001	39.197	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.013	0.028	42.086	0.000	0.000	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.043	0.025	45.594	0.002	0.002	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.042	-0.038	44.450	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	61	GLN	0	0.021	0.026	43.181	0.000	0.000	0.000	0.000	0.000	0.000
56	A	62	GLN	0	0.009	-0.006	37.863	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	63	CYS	0	0.006	0.018	39.310	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	64	LYS	1	1.003	0.992	30.528	0.154	0.154	0.000	0.000	0.000	0.000
59	A	65	GLN	0	0.041	0.028	35.848	0.006	0.006	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.042	-0.031	29.435	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.044	-0.025	31.490	0.011	0.011	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.845	-0.918	26.675	-0.187	-0.187	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.093	-0.068	27.972	0.017	0.017	0.000	0.000	0.000	0.000
64	A	70	LEU	0	-0.018	0.003	22.530	0.010	0.010	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.961	0.976	23.205	0.174	0.174	0.000	0.000	0.000	0.000
66	A	72	TYR	0	-0.012	0.003	19.121	0.025	0.025	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.939	-0.967	18.480	-0.240	-0.240	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.880	-0.939	17.514	-0.167	-0.167	0.000	0.000	0.000	0.000
69	A	75	THR	0	-0.009	-0.007	14.531	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.040	-0.012	12.166	0.007	0.007	0.000	0.000	0.000	0.000
71	A	77	LEU	0	0.017	-0.005	13.823	0.019	0.019	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.038	-0.020	10.426	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.922	-0.972	14.681	-0.069	-0.069	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.973	-0.982	15.812	0.104	0.104	0.000	0.000	0.000	0.000
75	A	81	GLN	0	-0.055	-0.029	13.251	0.043	0.043	0.000	0.000	0.000	0.000
76	A	82	PRO	0	0.006	0.012	16.689	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	83	THR	0	-0.011	-0.017	18.499	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	84	GLY	0	0.023	0.025	18.643	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.926	-0.978	16.190	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	86	ASN	0	-0.112	-0.046	16.149	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.913	-0.946	16.088	0.185	0.185	0.000	0.000	0.000	0.000
82	A	88	MET	0	-0.099	-0.041	10.818	0.012	0.012	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.091	0.053	9.395	0.015	0.015	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.056	-0.045	9.212	0.130	0.130	0.000	0.000	0.000	0.000
85	A	91	MET	0	-0.003	0.009	5.441	-0.148	-0.060	-0.001	-0.008	-0.079	0.000
86	A	92	ARG	1	0.923	0.947	7.754	-0.236	-0.236	0.000	0.000	0.000	0.000
87	A	93	PRO	0	0.048	0.032	8.134	-0.162	-0.162	0.000	0.000	0.000	0.000
88	A	94	GLY	0	-0.005	-0.006	9.105	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	95	ASN	0	-0.027	-0.006	10.240	0.003	0.003	0.000	0.000	0.000	0.000
90	A	96	LYS	1	0.979	0.992	8.858	0.248	0.248	0.000	0.000	0.000	0.000
91	A	97	TYR	0	0.003	0.017	7.563	0.120	0.120	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.943	-0.973	9.207	-0.461	-0.461	0.000	0.000	0.000	0.000
93	A	99	TYR	0	0.019	0.010	8.185	0.078	0.078	0.000	0.000	0.000	0.000
94	A	100	LYS	1	1.001	0.989	12.955	0.109	0.109	0.000	0.000	0.000	0.000
95	A	101	PHE	0	0.030	0.019	14.178	0.010	0.010	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.007	-0.025	17.262	0.006	0.006	0.000	0.000	0.000	0.000
97	A	103	PHE	0	-0.053	-0.010	18.852	0.010	0.010	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.937	-0.968	23.034	-0.138	-0.138	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.037	-0.017	24.821	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	106	PRO	0	0.019	0.013	27.548	0.012	0.012	0.000	0.000	0.000	0.000
101	A	107	GLN	0	0.094	0.044	30.820	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.054	-0.015	34.387	0.003	0.003	0.000	0.000	0.000	0.000
103	A	109	PRO	0	-0.054	-0.023	34.614	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.093	0.036	29.436	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	111	GLY	0	0.021	0.014	30.403	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.013	0.016	31.903	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.036	-0.018	33.314	0.002	0.002	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.027	-0.024	36.160	0.007	0.007	0.000	0.000	0.000	0.000
109	A	115	LYS	1	1.004	1.011	33.520	0.124	0.124	0.000	0.000	0.000	0.000
110	A	116	GLY	0	0.017	0.012	33.968	0.008	0.008	0.000	0.000	0.000	0.000
111	A	117	LYS	1	0.951	0.983	35.452	0.101	0.101	0.000	0.000	0.000	0.000
112	A	118	TYR	0	-0.002	-0.015	37.794	0.000	0.000	0.000	0.000	0.000	0.000
113	A	119	GLY	0	0.005	0.010	34.580	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	120	SER	0	-0.016	-0.015	29.258	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	121	VAL	0	0.002	0.003	27.969	0.008	0.008	0.000	0.000	0.000	0.000
116	A	122	ASP	-1	-0.873	-0.934	22.994	-0.306	-0.306	0.000	0.000	0.000	0.000
117	A	123	TYR	0	-0.017	-0.018	22.862	0.016	0.016	0.000	0.000	0.000	0.000
118	A	124	TRP	0	0.030	0.019	17.250	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.026	0.021	13.968	0.040	0.040	0.000	0.000	0.000	0.000
120	A	126	LYS	1	0.827	0.932	12.811	0.427	0.427	0.000	0.000	0.000	0.000
121	A	127	ALA	0	0.035	0.027	8.998	0.091	0.091	0.000	0.000	0.000	0.000
122	A	128	PHE	0	-0.024	-0.027	8.975	-0.123	-0.123	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.006	0.008	2.416	-0.795	-0.202	1.428	-0.316	-1.705	-0.001
124	A	130	ASP	-1	-0.771	-0.865	6.598	-0.299	-0.299	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.992	0.975	2.653	-3.009	-1.571	0.532	-0.380	-1.590	-0.001
126	A	132	PRO	0	0.000	-0.016	7.195	-0.101	-0.101	0.000	0.000	0.000	0.000
127	A	133	SER	0	-0.035	-0.020	9.109	0.095	0.095	0.000	0.000	0.000	0.000
128	A	134	GLN	0	-0.018	0.004	6.078	-0.066	-0.066	0.000	0.000	0.000	0.000
129	A	135	PRO	0	0.013	0.014	8.593	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.013	0.000	7.362	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	137	GLN	0	0.006	0.018	2.531	-2.664	-0.219	0.819	-1.167	-2.098	-0.012
132	A	138	GLU	-1	-0.937	-0.985	6.376	-0.567	-0.567	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.007	0.018	7.494	-0.081	-0.081	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.954	0.971	9.320	0.641	0.641	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.974	0.994	12.716	0.685	0.685	0.000	0.000	0.000	0.000
136	A	142	ASN	0	-0.042	-0.032	15.088	0.011	0.011	0.000	0.000	0.000	0.000
137	A	143	PHE	0	0.000	0.000	18.875	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.893	-0.937	21.351	-0.229	-0.229	0.000	0.000	0.000	0.000
139	A	145	VAL	0	-0.037	-0.009	25.047	0.009	0.009	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.022	-0.023	27.894	0.008	0.008	0.000	0.000	0.000	0.000
141	A	154	PRO	0	0.034	0.007	42.664	0.000	0.000	0.000	0.000	0.000	0.000
142	A	155	ASP	-1	-0.866	-0.954	43.605	-0.096	-0.096	0.000	0.000	0.000	0.000
143	A	156	LEU	0	0.000	0.000	40.453	0.003	0.003	0.000	0.000	0.000	0.000
144	A	157	MET	0	-0.037	-0.023	43.722	0.004	0.004	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.013	0.032	46.860	0.004	0.004	0.000	0.000	0.000	0.000
146	A	159	PRO	0	0.010	-0.001	49.498	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	160	VAL	0	-0.014	0.010	49.180	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	161	SER	0	-0.053	-0.028	52.236	0.003	0.003	0.000	0.000	0.000	0.000
149	A	162	ALA	0	0.018	0.012	53.864	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	163	LYS	1	0.997	1.004	55.923	0.047	0.047	0.000	0.000	0.000	0.000
151	A	164	LYS	1	0.872	0.931	55.162	0.052	0.052	0.000	0.000	0.000	0.000
152	A	165	GLU	-1	-0.891	-0.957	59.908	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.858	0.936	61.691	0.039	0.039	0.000	0.000	0.000	0.000
154	A	167	LYS	1	1.027	1.028	64.290	0.034	0.034	0.000	0.000	0.000	0.000
155	A	168	VAL	0	-0.090	-0.056	66.838	0.000	0.000	0.000	0.000	0.000	0.000
156	A	169	SER	0	0.024	0.028	69.193	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	SER	0	-0.053	-0.018	72.578	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	MET	0	0.056	0.012	75.752	0.000	0.000	0.000	0.000	0.000	0.000
159	A	172	PHE	0	0.050	0.017	78.966	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	ILE	0	0.017	0.013	75.744	0.000	0.000	0.000	0.000	0.000	0.000
161	A	174	PRO	0	0.025	0.011	75.448	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	175	ASP	-1	-0.864	-0.945	72.456	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	176	GLY	0	0.036	0.040	72.834	0.000	0.000	0.000	0.000	0.000	0.000
164	A	177	ARG	1	0.832	0.903	67.300	0.035	0.035	0.000	0.000	0.000	0.000
165	A	178	VAL	0	-0.022	-0.003	64.845	0.000	0.000	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.036	-0.020	63.958	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	180	VAL	0	0.010	0.002	59.742	0.001	0.001	0.000	0.000	0.000	0.000
168	A	181	SER	0	0.016	0.011	60.161	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.008	-0.012	56.895	0.001	0.001	0.000	0.000	0.000	0.000
170	A	183	ARG	1	0.945	0.963	56.218	0.051	0.051	0.000	0.000	0.000	0.000
171	A	184	ILE	0	-0.020	-0.009	50.176	0.002	0.002	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.848	-0.938	52.591	-0.060	-0.060	0.000	0.000	0.000	0.000
173	A	186	ARG	1	0.848	0.945	47.493	0.072	0.072	0.000	0.000	0.000	0.000
174	A	187	LYS	1	0.933	0.975	42.634	0.093	0.093	0.000	0.000	0.000	0.000
175	A	188	GLY	0	-0.009	0.004	43.715	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	189	PHE	0	-0.011	-0.016	44.290	0.003	0.003	0.000	0.000	0.000	0.000
177	A	191	GLU	-1	-0.888	-0.969	41.221	-0.082	-0.082	0.000	0.000	0.000	0.000
178	A	192	GLY	0	-0.073	-0.041	44.745	0.000	0.000	0.000	0.000	0.000	0.000
179	A	193	ASP	-1	-0.822	-0.904	47.795	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.918	-0.982	49.743	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	195	ILE	0	-0.049	-0.011	48.830	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	196	SER	0	0.040	0.020	52.752	0.003	0.003	0.000	0.000	0.000	0.000
183	A	197	ILE	0	-0.010	-0.021	55.185	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	198	HIS	0	-0.014	0.004	57.752	0.001	0.001	0.000	0.000	0.000	0.000
185	A	199	ALA	0	-0.005	-0.030	59.777	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	200	ASP	-1	-0.783	-0.857	61.823	-0.041	-0.041	0.000	0.000	0.000	0.000
187	A	201	PHE	0	-0.052	-0.048	61.244	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	202	GLU	-1	-0.867	-0.934	65.969	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	203	ASN	0	-0.034	-0.036	68.131	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	204	THR	0	0.117	0.068	70.646	0.001	0.001	0.000	0.000	0.000	0.000
191	A	205	SER	0	-0.017	-0.010	70.556	0.001	0.001	0.000	0.000	0.000	0.000
192	A	206	SER	0	0.027	0.047	72.725	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ARG	1	0.871	0.940	70.113	0.031	0.031	0.000	0.000	0.000	0.000
194	A	208	ILE	0	0.059	0.049	70.945	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.042	-0.021	66.666	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	-0.009	-0.013	64.014	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	PRO	0	0.011	0.042	62.527	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	212	LYS	1	0.900	0.936	59.080	0.041	0.041	0.000	0.000	0.000	0.000
199	A	213	ALA	0	0.035	0.011	55.623	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	214	ALA	0	-0.030	-0.020	52.575	0.002	0.002	0.000	0.000	0.000	0.000
201	A	215	ILE	0	0.061	0.065	47.248	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	216	VAL	0	-0.071	-0.038	46.601	0.002	0.002	0.000	0.000	0.000	0.000
203	A	217	ALA	0	0.027	0.016	42.347	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	218	ARG	1	0.861	0.899	41.610	0.079	0.079	0.000	0.000	0.000	0.000
205	A	219	HIS	0	0.010	0.003	37.928	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	220	THR	0	0.035	0.039	33.466	0.004	0.004	0.000	0.000	0.000	0.000
207	A	221	TYR	0	-0.049	-0.037	33.246	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	222	LEU	0	0.037	0.017	27.329	0.003	0.003	0.000	0.000	0.000	0.000
209	A	223	ALA	0	-0.010	-0.026	31.540	0.004	0.004	0.000	0.000	0.000	0.000
210	A	224	ASN	0	-0.017	-0.010	32.935	0.001	0.001	0.000	0.000	0.000	0.000
211	A	225	GLY	0	0.031	0.026	30.555	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	226	GLN	0	-0.007	-0.003	31.567	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	227	THR	0	0.051	0.036	31.108	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	228	LYS	1	0.931	0.966	33.417	0.074	0.074	0.000	0.000	0.000	0.000
215	A	229	VAL	0	0.049	-0.001	36.749	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	230	LEU	0	-0.040	0.007	39.513	0.005	0.005	0.000	0.000	0.000	0.000
217	A	231	THR	0	-0.032	-0.024	42.049	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	232	GLN	0	0.060	0.030	43.902	0.001	0.001	0.000	0.000	0.000	0.000
219	A	233	LYS	1	0.908	0.957	46.184	0.047	0.047	0.000	0.000	0.000	0.000
220	A	234	LEU	0	0.010	0.007	44.920	0.001	0.001	0.000	0.000	0.000	0.000
221	A	235	SER	0	0.006	-0.015	49.361	0.003	0.003	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.047	-0.049	52.327	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	237	VAL	0	0.023	0.013	55.323	0.001	0.001	0.000	0.000	0.000	0.000
224	A	238	ARG	1	0.969	0.974	58.813	0.035	0.035	0.000	0.000	0.000	0.000
225	A	239	GLY	0	-0.009	-0.004	61.989	0.000	0.000	0.000	0.000	0.000	0.000
226	A	240	ASN	0	-0.005	-0.007	64.711	0.001	0.001	0.000	0.000	0.000	0.000
227	A	241	HIS	0	0.003	-0.008	68.016	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	242	ILE	0	0.013	0.011	67.024	0.000	0.000	0.000	0.000	0.000	0.000
229	A	243	ILE	0	0.027	0.010	70.895	0.000	0.000	0.000	0.000	0.000	0.000
230	A	244	SER	0	-0.053	-0.063	73.837	0.000	0.000	0.000	0.000	0.000	0.000
231	A	245	GLY	0	0.033	0.013	74.670	0.001	0.001	0.000	0.000	0.000	0.000
232	A	246	THR	0	-0.034	-0.017	73.832	0.000	0.000	0.000	0.000	0.000	0.000
233	A	247	CYS	0	0.029	0.014	70.203	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ALA	0	-0.027	-0.012	68.495	0.001	0.001	0.000	0.000	0.000	0.000
235	A	249	SER	0	0.016	0.008	66.244	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	250	TRP	0	-0.102	-0.051	58.689	0.000	0.000	0.000	0.000	0.000	0.000
237	A	251	ARG	1	0.861	0.893	63.410	0.041	0.041	0.000	0.000	0.000	0.000
238	A	252	GLY	0	0.081	0.050	60.062	0.001	0.001	0.000	0.000	0.000	0.000
239	A	253	LYS	1	0.924	0.985	59.558	0.042	0.042	0.000	0.000	0.000	0.000
240	A	254	SER	0	0.047	0.015	56.255	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	255	LEU	0	-0.067	-0.016	52.893	0.002	0.002	0.000	0.000	0.000	0.000
242	A	256	ARG	1	0.962	0.997	50.861	0.053	0.053	0.000	0.000	0.000	0.000
243	A	257	VAL	0	0.023	0.043	45.682	0.000	0.000	0.000	0.000	0.000	0.000
244	A	258	GLN	0	-0.049	-0.030	47.549	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	259	LYS	1	0.991	1.010	43.182	0.066	0.066	0.000	0.000	0.000	0.000
246	A	260	ILE	0	-0.004	0.011	39.891	0.004	0.004	0.000	0.000	0.000	0.000
247	A	268	ASN	0	0.087	0.032	28.750	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	269	ILE	0	-0.055	-0.024	30.688	0.003	0.003	0.000	0.000	0.000	0.000
249	A	270	LEU	0	-0.012	0.012	28.333	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	271	ARG	1	0.934	0.975	31.029	0.123	0.123	0.000	0.000	0.000	0.000
251	A	272	VAL	0	0.009	0.013	33.987	0.006	0.006	0.000	0.000	0.000	0.000
252	A	273	GLU	-1	-0.947	-0.967	37.719	-0.104	-0.104	0.000	0.000	0.000	0.000
253	A	274	TYR	0	0.041	0.007	39.753	0.004	0.004	0.000	0.000	0.000	0.000
254	A	275	SER	0	-0.016	-0.032	43.428	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	276	LEU	0	0.008	0.029	46.764	0.002	0.002	0.000	0.000	0.000	0.000
256	A	277	LEU	0	-0.059	-0.031	49.742	0.001	0.001	0.000	0.000	0.000	0.000
257	A	278	ILE	0	0.037	0.017	52.600	0.002	0.002	0.000	0.000	0.000	0.000
258	A	279	TYR	0	-0.025	-0.021	55.478	0.001	0.001	0.000	0.000	0.000	0.000
259	A	280	VAL	0	0.049	0.033	58.467	0.001	0.001	0.000	0.000	0.000	0.000
260	A	281	SER	0	-0.071	-0.049	61.794	0.000	0.000	0.000	0.000	0.000	0.000
261	A	282	VAL	0	0.048	0.017	62.968	0.001	0.001	0.000	0.000	0.000	0.000
262	A	283	PRO	0	0.031	0.016	65.558	0.000	0.000	0.000	0.000	0.000	0.000
263	A	284	GLY	0	0.046	0.027	67.173	0.001	0.001	0.000	0.000	0.000	0.000
264	A	285	SER	0	-0.047	-0.018	65.247	0.000	0.000	0.000	0.000	0.000	0.000
265	A	286	LYS	1	0.983	0.990	58.523	0.042	0.042	0.000	0.000	0.000	0.000
266	A	287	LYS	1	0.961	0.978	56.968	0.045	0.045	0.000	0.000	0.000	0.000
267	A	288	VAL	0	0.025	0.029	59.606	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	289	ILE	0	-0.007	-0.024	53.546	0.001	0.001	0.000	0.000	0.000	0.000
269	A	290	LEU	0	-0.004	0.009	54.497	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	291	ASP	-1	-0.807	-0.884	48.069	-0.070	-0.070	0.000	0.000	0.000	0.000
271	A	292	LEU	0	0.018	0.002	49.560	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	293	PRO	0	0.022	0.007	43.970	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	294	LEU	0	-0.035	-0.008	44.532	0.001	0.001	0.000	0.000	0.000	0.000
274	A	295	VAL	0	-0.020	-0.004	39.025	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	296	ILE	0	-0.019	-0.015	40.658	0.004	0.004	0.000	0.000	0.000	0.000
276	A	297	GLY	0	0.006	0.012	38.849	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	298	SER	0	0.018	0.009	37.302	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ILE)