FMO DATABASE

FMODB ID: 522RZ

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	OptHSide
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	-3351776.156927
FMO2-HF: Nuclear repulsion	3243066.538842
FMO2-HF: Total energy	-108709.618085
FMO2-MP2: Total energy	-109026.131773

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.
-16.496	-4.671	7.347	-5.45	-13.723	-0.021

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 : -0.017 / q_NPA : -0.007

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	-0.006	-0.008	3.100	-2.518	0.388	0.094	-1.316	-1.683	0.003
4	A	10	PHE	0	0.016	-0.007	2.676	-1.172	0.293	0.579	-0.554	-1.490	-0.004
5	A	11	GLU	-1	-0.865	-0.920	4.409	-1.138	-1.113	0.000	-0.014	-0.011	0.000
6	A	12	VAL	0	0.017	0.019	8.108	0.140	0.140	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.025	-0.018	11.477	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	14	PHE	0	0.019	0.000	14.004	0.043	0.043	0.000	0.000	0.000	0.000
9	A	15	ASN	0	0.021	-0.012	17.642	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.873	-0.925	20.121	-0.189	-0.189	0.000	0.000	0.000	0.000
11	A	17	PRO	0	-0.066	-0.049	18.392	0.001	0.001	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.946	-0.954	20.187	-0.272	-0.272	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.868	0.939	23.447	0.161	0.161	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.027	-0.004	24.768	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	21	TYR	0	-0.025	-0.023	22.234	0.017	0.017	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.028	0.001	27.644	0.002	0.002	0.000	0.000	0.000	0.000
17	A	23	SER	0	-0.043	-0.043	29.769	0.001	0.001	0.000	0.000	0.000	0.000
18	A	24	GLY	0	-0.015	-0.024	31.284	0.001	0.001	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.840	-0.876	27.354	-0.108	-0.108	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.803	0.887	25.089	0.067	0.067	0.000	0.000	0.000	0.000
21	A	27	VAL	0	0.008	0.016	20.196	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	28	ALA	0	-0.003	-0.012	20.170	0.013	0.013	0.000	0.000	0.000	0.000
23	A	29	GLY	0	-0.008	-0.009	17.006	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.841	0.924	13.271	0.323	0.323	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.006	0.013	7.997	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.030	-0.010	8.415	0.116	0.116	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.006	-0.007	3.432	-0.671	-0.288	0.030	-0.070	-0.343	0.000
28	A	34	GLU	-1	-0.804	-0.877	4.011	-0.679	-0.541	-0.001	-0.022	-0.116	0.000
29	A	35	VAL	0	-0.038	-0.024	2.320	-2.513	-1.115	1.988	-0.986	-2.400	-0.003
30	A	36	CYS	0	-0.004	-0.010	3.569	-1.386	-0.938	0.014	-0.131	-0.331	0.000
31	A	37	GLU	-1	-0.910	-0.947	5.016	2.698	2.698	0.000	0.000	0.000	0.000
32	A	38	VAL	0	0.003	-0.024	5.726	0.451	0.451	0.000	0.000	0.000	0.000
33	A	39	THR	0	-0.011	0.010	2.560	0.386	0.883	0.426	-0.174	-0.750	0.000
34	A	40	ARG	1	0.959	0.997	5.847	-1.453	-1.453	0.000	0.000	0.000	0.000
35	A	41	VAL	0	0.005	-0.008	4.748	0.289	0.387	-0.001	-0.004	-0.093	0.000
36	A	42	LYS	1	0.914	0.946	7.232	-0.706	-0.706	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.041	0.023	9.238	-0.092	-0.092	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.022	0.017	7.416	0.051	0.051	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.835	0.904	10.060	-0.118	-0.118	0.000	0.000	0.000	0.000
40	A	46	ILE	0	-0.006	-0.017	11.728	-0.076	-0.076	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.014	0.011	14.250	0.037	0.037	0.000	0.000	0.000	0.000
42	A	48	ALA	0	-0.014	0.003	16.681	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	49	CYS	0	-0.033	-0.028	19.079	0.032	0.032	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.053	0.027	21.778	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	51	VAL	0	-0.006	-0.006	24.289	0.019	0.019	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.002	0.009	26.973	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.877	0.948	29.663	0.125	0.125	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.008	-0.020	31.531	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.028	-0.021	33.558	0.005	0.005	0.000	0.000	0.000	0.000
50	A	56	TRP	0	-0.038	-0.030	36.572	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	57	MET	0	0.015	-0.004	39.683	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.025	0.036	42.105	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.051	0.027	45.598	0.002	0.002	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.038	-0.035	44.466	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	61	GLN	0	0.013	0.026	43.210	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	GLN	0	0.025	-0.001	37.841	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	63	CYS	0	-0.027	0.000	39.328	0.001	0.001	0.000	0.000	0.000	0.000
58	A	64	LYS	1	1.036	1.005	30.175	0.077	0.077	0.000	0.000	0.000	0.000
59	A	65	GLN	0	0.017	0.015	35.722	0.005	0.005	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.046	-0.034	29.222	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.023	-0.015	31.396	0.009	0.009	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.776	-0.868	26.662	-0.072	-0.072	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.104	-0.070	27.870	0.011	0.011	0.000	0.000	0.000	0.000
64	A	70	LEU	0	-0.010	0.002	22.436	0.006	0.006	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.901	0.934	23.111	0.042	0.042	0.000	0.000	0.000	0.000
66	A	72	TYR	0	-0.067	-0.034	19.374	0.012	0.012	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.943	-0.972	18.452	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.830	-0.902	17.459	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	75	THR	0	-0.009	-0.004	14.662	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.045	-0.010	12.272	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	77	LEU	0	0.016	-0.004	14.202	0.049	0.049	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.024	-0.013	10.578	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.814	-0.897	15.070	0.007	0.007	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.932	-0.959	15.858	0.202	0.202	0.000	0.000	0.000	0.000
75	A	81	GLN	0	-0.103	-0.056	13.484	0.077	0.077	0.000	0.000	0.000	0.000
76	A	82	PRO	0	0.014	0.008	16.957	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	83	THR	0	-0.009	-0.008	18.346	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	84	GLY	0	0.030	0.025	18.974	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.906	-0.969	16.284	0.189	0.189	0.000	0.000	0.000	0.000
80	A	86	ASN	0	-0.122	-0.050	16.155	0.019	0.019	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.923	-0.952	16.110	0.366	0.366	0.000	0.000	0.000	0.000
82	A	88	MET	0	-0.093	-0.043	10.908	0.066	0.066	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.086	0.052	9.942	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.054	-0.043	9.305	0.216	0.216	0.000	0.000	0.000	0.000
85	A	91	MET	0	-0.001	0.016	5.748	-0.121	-0.056	-0.001	-0.005	-0.059	0.000
86	A	92	ARG	1	0.968	0.959	7.951	-0.251	-0.251	0.000	0.000	0.000	0.000
87	A	93	PRO	0	0.036	0.027	8.266	-0.121	-0.121	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.002	-0.002	9.220	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	95	ASN	0	-0.046	-0.003	10.316	0.025	0.025	0.000	0.000	0.000	0.000
90	A	96	LYS	1	0.918	0.956	8.949	0.300	0.300	0.000	0.000	0.000	0.000
91	A	97	TYR	0	-0.004	0.002	7.388	0.148	0.148	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.817	-0.902	9.179	-0.408	-0.408	0.000	0.000	0.000	0.000
93	A	99	TYR	0	0.033	0.011	8.695	0.085	0.085	0.000	0.000	0.000	0.000
94	A	100	LYS	1	0.878	0.906	13.026	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	101	PHE	0	0.015	0.013	14.220	0.023	0.023	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.014	-0.016	17.279	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	103	PHE	0	-0.018	0.010	18.615	0.014	0.014	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.822	-0.901	23.014	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.025	-0.008	24.532	0.003	0.003	0.000	0.000	0.000	0.000
100	A	106	PRO	0	0.021	0.012	27.504	0.008	0.008	0.000	0.000	0.000	0.000
101	A	107	GLN	0	0.076	0.036	30.766	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.045	-0.012	34.338	0.004	0.004	0.000	0.000	0.000	0.000
103	A	109	PRO	0	-0.051	-0.025	34.549	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.093	0.043	29.719	0.001	0.001	0.000	0.000	0.000	0.000
105	A	111	GLY	0	0.025	0.017	30.317	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	112	THR	0	0.008	0.030	32.118	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.001	-0.007	33.225	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.022	-0.017	36.067	0.003	0.003	0.000	0.000	0.000	0.000
109	A	115	LYS	1	0.915	0.965	33.628	0.092	0.092	0.000	0.000	0.000	0.000
110	A	116	GLY	0	0.026	0.015	33.915	0.005	0.005	0.000	0.000	0.000	0.000
111	A	117	LYS	1	0.926	0.969	35.409	0.073	0.073	0.000	0.000	0.000	0.000
112	A	118	TYR	0	-0.005	-0.026	37.727	0.000	0.000	0.000	0.000	0.000	0.000
113	A	119	GLY	0	0.001	0.006	34.458	0.002	0.002	0.000	0.000	0.000	0.000
114	A	120	SER	0	-0.035	-0.020	29.157	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	121	VAL	0	0.028	0.005	27.898	0.010	0.010	0.000	0.000	0.000	0.000
116	A	122	ASP	-1	-0.805	-0.898	22.482	-0.225	-0.225	0.000	0.000	0.000	0.000
117	A	123	TYR	0	0.009	-0.012	22.772	0.022	0.022	0.000	0.000	0.000	0.000
118	A	124	TRP	0	-0.032	-0.008	17.176	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.029	0.015	14.148	0.039	0.039	0.000	0.000	0.000	0.000
120	A	126	LYS	1	0.790	0.890	12.724	0.200	0.200	0.000	0.000	0.000	0.000
121	A	127	ALA	0	0.021	0.017	9.085	0.071	0.071	0.000	0.000	0.000	0.000
122	A	128	PHE	0	-0.022	-0.026	8.851	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.002	0.006	2.515	-0.905	-0.070	0.885	-0.286	-1.434	-0.001
124	A	130	ASP	-1	-0.770	-0.856	6.552	0.386	0.386	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.967	0.960	2.560	-7.193	-5.889	1.520	-0.525	-2.298	-0.001
126	A	132	PRO	0	0.010	-0.006	7.073	-0.183	-0.183	0.000	0.000	0.000	0.000
127	A	133	SER	0	-0.038	-0.020	8.942	0.178	0.178	0.000	0.000	0.000	0.000
128	A	134	GLN	0	-0.030	0.001	5.818	0.112	0.112	0.000	0.000	0.000	0.000
129	A	135	PRO	0	0.026	0.018	8.242	-0.148	-0.148	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.025	-0.001	7.377	0.164	0.164	0.000	0.000	0.000	0.000
131	A	137	GLN	0	0.012	0.012	2.388	-2.100	0.163	1.814	-1.363	-2.715	-0.015
132	A	138	GLU	-1	-0.828	-0.906	6.376	-0.285	-0.285	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.008	0.012	7.389	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.883	0.938	9.199	0.462	0.462	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.871	0.931	11.612	0.668	0.668	0.000	0.000	0.000	0.000
136	A	142	ASN	0	-0.016	-0.022	15.054	0.024	0.024	0.000	0.000	0.000	0.000
137	A	143	PHE	0	0.008	0.001	18.840	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.893	-0.936	21.323	-0.184	-0.184	0.000	0.000	0.000	0.000
139	A	145	VAL	0	-0.032	-0.005	25.021	0.010	0.010	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.021	-0.027	27.843	0.003	0.003	0.000	0.000	0.000	0.000
141	A	154	PRO	0	0.027	-0.008	42.983	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	155	ASP	-1	-0.825	-0.900	43.499	-0.068	-0.068	0.000	0.000	0.000	0.000
143	A	156	LEU	0	0.009	0.004	40.160	0.003	0.003	0.000	0.000	0.000	0.000
144	A	157	MET	0	-0.028	-0.028	43.581	0.004	0.004	0.000	0.000	0.000	0.000
145	A	158	ALA	0	-0.002	0.023	46.734	0.002	0.002	0.000	0.000	0.000	0.000
146	A	159	PRO	0	0.013	0.000	49.380	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	VAL	0	-0.018	0.007	48.922	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	161	SER	0	-0.029	-0.015	52.124	0.002	0.002	0.000	0.000	0.000	0.000
149	A	162	ALA	0	-0.007	0.001	53.726	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	163	LYS	1	0.931	0.964	55.823	0.028	0.028	0.000	0.000	0.000	0.000
151	A	164	LYS	1	0.859	0.928	55.207	0.027	0.027	0.000	0.000	0.000	0.000
152	A	165	GLU	-1	-0.782	-0.879	59.818	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.836	0.923	61.948	0.017	0.017	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.933	0.973	64.208	0.018	0.018	0.000	0.000	0.000	0.000
155	A	168	VAL	0	-0.086	-0.059	66.776	0.000	0.000	0.000	0.000	0.000	0.000
156	A	169	SER	0	0.038	0.035	69.112	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	SER	0	-0.014	0.008	72.501	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	MET	0	0.044	0.023	75.674	0.000	0.000	0.000	0.000	0.000	0.000
159	A	172	PHE	0	0.058	0.021	78.892	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	ILE	0	0.022	0.016	75.774	0.000	0.000	0.000	0.000	0.000	0.000
161	A	174	PRO	0	0.046	0.027	75.369	0.000	0.000	0.000	0.000	0.000	0.000
162	A	175	ASP	-1	-0.806	-0.891	72.312	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	176	GLY	0	0.052	0.047	72.750	0.000	0.000	0.000	0.000	0.000	0.000
164	A	177	ARG	1	0.792	0.852	67.712	0.020	0.020	0.000	0.000	0.000	0.000
165	A	178	VAL	0	-0.027	-0.007	64.862	0.001	0.001	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.099	-0.072	63.861	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	VAL	0	0.015	0.004	59.570	0.001	0.001	0.000	0.000	0.000	0.000
168	A	181	SER	0	0.036	0.017	60.055	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.029	-0.019	56.816	0.001	0.001	0.000	0.000	0.000	0.000
170	A	183	ARG	1	0.942	0.958	56.110	0.032	0.032	0.000	0.000	0.000	0.000
171	A	184	ILE	0	-0.015	-0.007	50.067	0.002	0.002	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.844	-0.935	52.081	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	186	ARG	1	0.840	0.945	47.461	0.040	0.040	0.000	0.000	0.000	0.000
174	A	187	LYS	1	0.914	0.964	42.713	0.056	0.056	0.000	0.000	0.000	0.000
175	A	188	GLY	0	-0.001	0.007	43.585	0.001	0.001	0.000	0.000	0.000	0.000
176	A	189	PHE	0	-0.015	-0.021	44.157	0.001	0.001	0.000	0.000	0.000	0.000
177	A	191	GLU	-1	-0.834	-0.946	41.014	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	192	GLY	0	-0.058	-0.032	44.595	0.000	0.000	0.000	0.000	0.000	0.000
179	A	193	ASP	-1	-0.800	-0.892	47.647	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.847	-0.911	49.594	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	195	ILE	0	-0.029	-0.004	48.707	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	196	SER	0	0.037	0.023	52.615	0.003	0.003	0.000	0.000	0.000	0.000
183	A	197	ILE	0	-0.015	-0.029	54.847	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	198	HIS	0	-0.030	0.001	57.624	0.001	0.001	0.000	0.000	0.000	0.000
185	A	199	ALA	0	0.010	-0.020	59.658	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	200	ASP	-1	-0.792	-0.835	61.705	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	201	PHE	0	-0.027	-0.035	61.031	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	202	GLU	-1	-0.798	-0.880	65.860	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	203	ASN	0	-0.019	-0.023	68.032	0.000	0.000	0.000	0.000	0.000	0.000
190	A	204	THR	0	0.098	0.056	70.546	0.001	0.001	0.000	0.000	0.000	0.000
191	A	205	SER	0	-0.030	-0.023	70.490	0.001	0.001	0.000	0.000	0.000	0.000
192	A	206	SER	0	0.028	0.013	72.634	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ARG	1	0.840	0.915	70.091	0.013	0.013	0.000	0.000	0.000	0.000
194	A	208	ILE	0	0.055	0.044	70.992	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.034	-0.014	66.548	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	-0.009	-0.014	64.059	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	PRO	0	0.008	0.040	62.411	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	LYS	1	0.893	0.933	58.782	0.015	0.015	0.000	0.000	0.000	0.000
199	A	213	ALA	0	0.031	0.011	55.511	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	214	ALA	0	-0.019	-0.016	52.465	0.002	0.002	0.000	0.000	0.000	0.000
201	A	215	ILE	0	0.057	0.063	47.063	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	216	VAL	0	-0.058	-0.034	46.561	0.003	0.003	0.000	0.000	0.000	0.000
203	A	217	ALA	0	0.020	0.012	42.268	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	218	ARG	1	0.844	0.884	41.396	0.036	0.036	0.000	0.000	0.000	0.000
205	A	219	HIS	0	0.000	-0.009	37.868	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	220	THR	0	0.022	0.032	33.480	0.002	0.002	0.000	0.000	0.000	0.000
207	A	221	TYR	0	-0.042	-0.033	33.148	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	222	LEU	0	0.051	0.026	27.243	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	ALA	0	-0.002	-0.014	31.448	0.005	0.005	0.000	0.000	0.000	0.000
210	A	224	ASN	0	-0.021	-0.020	32.824	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	225	GLY	0	0.048	0.040	30.500	0.000	0.000	0.000	0.000	0.000	0.000
212	A	226	GLN	0	-0.006	-0.008	31.516	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	227	THR	0	0.051	0.042	31.034	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	228	LYS	1	0.918	0.963	33.341	0.004	0.004	0.000	0.000	0.000	0.000
215	A	229	VAL	0	0.053	-0.008	36.659	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	230	LEU	0	-0.043	0.008	39.423	0.003	0.003	0.000	0.000	0.000	0.000
217	A	231	THR	0	-0.025	-0.018	41.949	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	232	GLN	0	0.053	0.031	43.702	0.001	0.001	0.000	0.000	0.000	0.000
219	A	233	LYS	1	0.889	0.947	46.070	0.011	0.011	0.000	0.000	0.000	0.000
220	A	234	LEU	0	0.015	0.008	44.712	0.002	0.002	0.000	0.000	0.000	0.000
221	A	235	SER	0	0.018	0.009	49.232	0.001	0.001	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.031	-0.044	52.195	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	237	VAL	0	0.015	0.016	55.196	0.001	0.001	0.000	0.000	0.000	0.000
224	A	238	ARG	1	0.976	0.984	58.685	0.011	0.011	0.000	0.000	0.000	0.000
225	A	239	GLY	0	0.002	0.000	61.866	0.000	0.000	0.000	0.000	0.000	0.000
226	A	240	ASN	0	0.001	-0.005	64.588	0.001	0.001	0.000	0.000	0.000	0.000
227	A	241	HIS	0	0.000	-0.009	67.898	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	242	ILE	0	0.010	0.008	67.002	0.000	0.000	0.000	0.000	0.000	0.000
229	A	243	ILE	0	0.029	0.009	70.784	0.000	0.000	0.000	0.000	0.000	0.000
230	A	244	SER	0	-0.043	-0.033	73.731	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	245	GLY	0	0.026	0.010	74.564	0.000	0.000	0.000	0.000	0.000	0.000
232	A	246	THR	0	-0.033	-0.014	73.786	0.000	0.000	0.000	0.000	0.000	0.000
233	A	247	CYS	0	0.013	0.005	70.049	0.000	0.000	0.000	0.000	0.000	0.000
234	A	248	ALA	0	-0.012	-0.001	68.355	0.001	0.001	0.000	0.000	0.000	0.000
235	A	249	SER	0	0.023	-0.012	66.122	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	250	TRP	0	-0.111	-0.055	58.442	0.001	0.001	0.000	0.000	0.000	0.000
237	A	251	ARG	1	0.882	0.887	63.248	0.022	0.022	0.000	0.000	0.000	0.000
238	A	252	GLY	0	0.075	0.048	59.923	0.001	0.001	0.000	0.000	0.000	0.000
239	A	253	LYS	1	0.886	0.968	59.772	0.018	0.018	0.000	0.000	0.000	0.000
240	A	254	SER	0	0.016	-0.015	56.015	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	255	LEU	0	-0.078	-0.019	52.852	0.002	0.002	0.000	0.000	0.000	0.000
242	A	256	ARG	1	0.914	0.951	50.764	0.019	0.019	0.000	0.000	0.000	0.000
243	A	257	VAL	0	0.004	0.020	45.600	0.001	0.001	0.000	0.000	0.000	0.000
244	A	258	GLN	0	-0.032	-0.025	47.404	0.000	0.000	0.000	0.000	0.000	0.000
245	A	259	LYS	1	0.975	1.001	42.849	0.018	0.018	0.000	0.000	0.000	0.000
246	A	260	ILE	0	-0.007	0.012	39.647	0.004	0.004	0.000	0.000	0.000	0.000
247	A	268	ASN	0	0.025	-0.005	28.871	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	269	ILE	0	-0.024	-0.013	30.574	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	270	LEU	0	-0.005	0.020	28.003	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	271	ARG	1	0.859	0.915	30.917	0.051	0.051	0.000	0.000	0.000	0.000
251	A	272	VAL	0	0.007	0.013	33.871	0.005	0.005	0.000	0.000	0.000	0.000
252	A	273	GLU	-1	-0.882	-0.917	37.600	-0.053	-0.053	0.000	0.000	0.000	0.000
253	A	274	TYR	0	0.059	0.016	39.534	0.006	0.006	0.000	0.000	0.000	0.000
254	A	275	SER	0	-0.017	-0.040	43.310	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	276	LEU	0	0.004	0.023	46.651	0.002	0.002	0.000	0.000	0.000	0.000
256	A	277	LEU	0	-0.059	-0.027	49.523	0.000	0.000	0.000	0.000	0.000	0.000
257	A	278	ILE	0	0.023	0.013	52.489	0.002	0.002	0.000	0.000	0.000	0.000
258	A	279	TYR	0	-0.006	-0.014	55.647	0.000	0.000	0.000	0.000	0.000	0.000
259	A	280	VAL	0	0.056	0.037	58.362	0.001	0.001	0.000	0.000	0.000	0.000
260	A	281	SER	0	-0.055	-0.040	61.844	0.000	0.000	0.000	0.000	0.000	0.000
261	A	282	VAL	0	0.043	0.012	62.868	0.000	0.000	0.000	0.000	0.000	0.000
262	A	283	PRO	0	0.029	0.016	65.467	0.000	0.000	0.000	0.000	0.000	0.000
263	A	284	GLY	0	0.053	0.032	67.105	0.000	0.000	0.000	0.000	0.000	0.000
264	A	285	SER	0	-0.061	-0.026	65.164	0.000	0.000	0.000	0.000	0.000	0.000
265	A	286	LYS	1	0.998	1.000	58.458	0.018	0.018	0.000	0.000	0.000	0.000
266	A	287	LYS	1	0.954	0.979	57.028	0.015	0.015	0.000	0.000	0.000	0.000
267	A	288	VAL	0	0.021	0.027	59.519	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	289	ILE	0	0.004	-0.021	53.506	0.000	0.000	0.000	0.000	0.000	0.000
269	A	290	LEU	0	-0.012	0.009	54.409	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	291	ASP	-1	-0.780	-0.858	47.976	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	292	LEU	0	0.022	0.009	49.468	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	293	PRO	0	0.010	-0.006	43.808	0.000	0.000	0.000	0.000	0.000	0.000
273	A	294	LEU	0	-0.030	-0.003	44.416	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	295	VAL	0	-0.027	-0.003	38.923	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	296	ILE	0	-0.001	-0.008	40.555	0.001	0.001	0.000	0.000	0.000	0.000
276	A	297	GLY	0	-0.007	0.004	38.706	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	298	SER	0	-0.009	0.000	37.086	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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