FMO DATABASE

FMODB ID: 4JQ9N

Calculation Name: 5D1H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D1H

Chain ID: A

ChEMBL ID:

UniProt ID: C7Q5P8

Base Structure: X-ray

Registration Date: 2023-09-22

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2140161.242699
FMO2-HF: Nuclear repulsion	2065100.923421
FMO2-HF: Total energy	-75060.319277
FMO2-MP2: Total energy	-75283.323169

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-0.013	2.139	-0.002	-0.847	-1.305	0.003

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.023

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	7	LEU	0	0.018	0.022	3.787	1.925	3.645	0.001	-0.795	-0.926	0.003
4	A	8	LYS	1	0.862	0.911	6.322	-0.070	-0.070	0.000	0.000	0.000	0.000
5	A	9	VAL	0	0.026	0.006	8.149	0.074	0.074	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.024	-0.021	11.417	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.012	0.016	14.926	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	12	GLY	0	-0.003	-0.004	16.953	0.003	0.003	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.898	0.926	19.659	0.042	0.042	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.938	0.974	15.409	0.253	0.253	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.028	0.017	10.930	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.045	-0.033	11.393	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.841	-0.880	6.314	-0.617	-0.617	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.028	-0.018	7.950	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.812	-0.930	7.298	-1.610	-1.610	0.000	0.000	0.000	0.000
16	A	20	PRO	0	-0.013	-0.018	3.945	-0.083	0.072	0.000	-0.026	-0.130	0.000
17	A	21	ASP	-1	-0.883	-0.932	6.120	-0.631	-0.631	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.836	-0.907	9.386	-0.261	-0.261	0.000	0.000	0.000	0.000
19	A	23	TRP	0	-0.057	-0.035	7.157	0.163	0.163	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.015	0.019	9.395	0.141	0.141	0.000	0.000	0.000	0.000
21	A	25	LYS	1	0.807	0.883	10.987	0.474	0.474	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.001	0.000	13.634	0.063	0.063	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.006	-0.023	10.038	0.131	0.131	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.035	-0.006	15.137	0.041	0.041	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.103	-0.048	17.121	0.023	0.023	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.031	-0.003	18.653	0.018	0.018	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.917	-0.956	20.296	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.806	0.900	21.909	0.021	0.021	0.000	0.000	0.000	0.000
29	A	33	ILE	0	0.005	0.005	15.499	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.023	0.001	19.102	0.020	0.020	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.007	-0.001	15.047	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.836	-0.920	17.814	0.036	0.036	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.005	-0.014	16.498	0.016	0.016	0.000	0.000	0.000	0.000
34	A	38	GLY	0	-0.005	0.002	18.683	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.047	-0.020	19.266	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.043	0.030	21.898	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.875	-0.950	22.510	0.016	0.016	0.000	0.000	0.000	0.000
38	A	42	ALA	0	-0.006	-0.008	21.013	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.845	0.888	23.011	0.000	0.000	0.000	0.000	0.000	0.000
40	A	44	THR	0	0.010	-0.011	26.004	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.101	0.062	21.406	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	46	TYR	0	-0.062	-0.053	23.545	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.897	0.949	25.066	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.032	-0.016	23.643	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.004	0.007	22.931	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.047	-0.026	24.764	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.066	-0.029	28.166	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	52	HIS	1	0.810	0.901	26.366	0.038	0.038	0.000	0.000	0.000	0.000
49	A	53	PRO	0	-0.005	0.007	25.337	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.760	-0.867	24.376	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	55	TRP	0	-0.047	-0.026	22.511	0.001	0.001	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.020	0.016	14.587	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.037	-0.011	18.661	0.015	0.015	0.000	0.000	0.000	0.000
54	A	58	VAL	0	0.012	-0.008	13.108	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.028	0.012	16.418	0.028	0.028	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.008	-0.003	13.001	0.008	0.008	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.765	-0.908	15.098	0.126	0.126	0.000	0.000	0.000	0.000
58	A	62	PRO	0	0.020	0.027	14.797	0.013	0.013	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.012	-0.001	15.863	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	64	TRP	0	0.082	0.025	14.846	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	65	GLN	0	0.009	-0.001	17.368	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.880	0.936	20.231	-0.076	-0.076	0.000	0.000	0.000	0.000
63	A	67	MET	0	0.074	0.074	15.944	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.056	-0.029	19.421	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.797	-0.851	21.505	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	70	THR	0	0.007	-0.013	23.054	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.043	0.021	19.354	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.065	-0.032	21.317	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.808	0.894	23.894	0.031	0.031	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.056	0.033	22.043	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.032	0.029	21.386	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.858	0.944	22.990	0.088	0.088	0.000	0.000	0.000	0.000
73	A	77	LYS	1	1.026	0.997	26.322	0.105	0.105	0.000	0.000	0.000	0.000
74	A	78	PRO	0	0.090	0.030	27.339	0.008	0.008	0.000	0.000	0.000	0.000
75	A	79	ALA	0	-0.008	0.009	29.508	0.006	0.006	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.879	0.928	31.368	0.067	0.067	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.032	0.026	30.251	0.002	0.002	0.000	0.000	0.000	0.000
78	A	82	GLY	0	-0.021	0.031	26.384	0.002	0.002	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.014	-0.008	23.992	0.006	0.006	0.000	0.000	0.000	0.000
80	A	84	PRO	0	-0.020	-0.016	21.266	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	ASN	0	0.001	0.004	19.644	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.030	-0.005	19.559	0.009	0.009	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.010	-0.006	12.930	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.021	-0.008	15.726	0.037	0.037	0.000	0.000	0.000	0.000
85	A	89	VAL	0	0.027	-0.002	9.806	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.025	-0.019	11.287	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.038	-0.035	9.976	0.249	0.249	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.018	0.004	11.781	-0.108	-0.108	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.027	0.011	12.956	0.077	0.077	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.836	-0.929	14.597	0.322	0.322	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.072	-0.037	10.709	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.002	0.025	9.991	0.171	0.171	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.028	0.000	4.636	0.065	0.149	-0.001	-0.003	-0.080	0.000
94	A	98	ALA	0	0.061	0.021	4.253	-0.580	-0.456	-0.001	-0.010	-0.113	0.000
95	A	99	ALA	0	-0.018	-0.003	4.466	-0.350	-0.281	-0.001	-0.013	-0.056	0.000
96	A	100	LEU	0	-0.006	-0.005	5.953	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	101	HIS	0	-0.055	-0.031	8.561	0.038	0.038	0.000	0.000	0.000	0.000
98	A	102	GLY	0	-0.016	-0.004	10.512	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.012	-0.002	10.877	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.021	-0.007	13.966	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.819	-0.911	17.033	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.884	-0.946	20.113	0.018	0.018	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.019	0.014	18.093	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	108	MET	0	-0.015	0.005	20.637	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	109	VAL	0	0.001	-0.011	21.452	0.012	0.012	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.001	-0.007	23.700	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	111	MET	0	-0.053	-0.018	26.274	0.002	0.002	0.000	0.000	0.000	0.000
108	A	112	PRO	0	0.003	0.023	24.658	0.001	0.001	0.000	0.000	0.000	0.000
109	A	113	TRP	0	0.038	0.002	25.326	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	114	GLY	0	-0.005	-0.011	24.985	0.014	0.014	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.810	0.876	20.112	-0.221	-0.221	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.021	0.032	20.238	0.004	0.004	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.000	0.009	23.032	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.805	0.848	26.732	-0.105	-0.105	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.035	0.012	23.961	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.030	-0.016	23.919	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.032	-0.015	26.151	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.013	0.002	28.322	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.034	0.014	26.507	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.929	-0.957	23.719	0.169	0.169	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.072	0.017	22.276	0.007	0.007	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.810	-0.887	18.225	0.256	0.256	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.006	0.005	17.732	0.032	0.032	0.000	0.000	0.000	0.000
124	A	128	LEU	0	0.004	0.008	18.973	0.006	0.006	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.012	-0.019	17.635	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.018	0.017	14.742	0.019	0.019	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.037	-0.036	15.064	0.001	0.001	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.819	0.916	17.414	-0.166	-0.166	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.008	0.013	12.658	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.001	0.008	11.843	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.022	0.005	13.912	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.813	0.917	16.876	0.057	0.057	0.000	0.000	0.000	0.000
133	A	137	PRO	0	0.017	-0.019	18.389	0.007	0.007	0.000	0.000	0.000	0.000
134	A	138	GLY	0	-0.017	-0.003	21.457	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.020	0.004	20.860	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	140	PRO	0	-0.008	-0.013	22.824	0.011	0.011	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.022	0.000	21.741	0.003	0.003	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.798	-0.892	24.241	0.038	0.038	0.000	0.000	0.000	0.000
139	A	143	ILE	0	0.003	0.006	25.211	0.006	0.006	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.025	-0.013	27.373	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	145	ILE	0	0.043	0.007	28.827	0.004	0.004	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.029	0.022	31.745	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.011	-0.042	34.872	0.002	0.002	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.044	-0.043	37.436	0.001	0.001	0.000	0.000	0.000	0.000
145	A	149	ILE	0	-0.007	0.004	32.811	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	TRP	0	0.032	0.013	33.340	0.002	0.002	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.790	0.888	39.015	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.876	-0.919	40.561	0.043	0.043	0.000	0.000	0.000	0.000
149	A	153	PRO	0	-0.106	-0.060	39.777	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.037	0.016	36.824	0.001	0.001	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.015	-0.001	33.015	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	LEU	0	0.007	-0.013	32.297	0.001	0.001	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.847	-0.929	28.911	0.085	0.085	0.000	0.000	0.000	0.000
154	A	158	ILE	0	0.027	0.010	30.935	0.007	0.007	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.935	0.985	33.309	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.846	-0.880	34.331	0.080	0.080	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.034	-0.011	31.643	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	PRO	0	0.001	0.004	36.320	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.860	-0.927	37.029	0.046	0.046	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.001	0.010	32.026	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.021	0.002	36.278	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	166	PRO	0	0.055	-0.002	37.308	0.003	0.003	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.931	-0.954	38.217	0.045	0.045	0.000	0.000	0.000	0.000
164	A	168	THR	0	-0.012	0.006	37.566	0.002	0.002	0.000	0.000	0.000	0.000
165	A	169	VAL	0	-0.006	0.014	32.858	0.004	0.004	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.001	-0.002	34.566	0.005	0.005	0.000	0.000	0.000	0.000
167	A	171	SER	0	0.004	0.006	37.039	0.004	0.004	0.000	0.000	0.000	0.000
168	A	172	THR	0	-0.026	-0.033	34.723	0.003	0.003	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.064	0.038	34.417	0.005	0.005	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.057	-0.010	28.281	0.006	0.006	0.000	0.000	0.000	0.000
171	A	175	THR	0	0.020	-0.012	29.853	0.007	0.007	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.877	-0.939	30.779	0.082	0.082	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.794	0.888	27.500	-0.100	-0.100	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.015	-0.007	25.170	0.012	0.012	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.013	0.007	25.956	0.005	0.005	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.010	0.005	27.099	0.002	0.002	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.043	-0.017	21.846	0.013	0.013	0.000	0.000	0.000	0.000
178	A	182	GLY	0	0.002	0.012	21.839	0.012	0.012	0.000	0.000	0.000	0.000
179	A	183	TRP	0	-0.021	-0.009	19.831	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.035	-0.019	25.279	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	VAL	0	0.005	-0.002	28.747	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	186	ALA	0	-0.059	-0.039	30.811	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.830	-0.910	32.396	0.032	0.032	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.010	0.013	33.023	0.004	0.004	0.000	0.000	0.000	0.000
185	A	189	ARG	1	0.822	0.905	35.299	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.012	0.004	36.765	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.032	-0.024	37.339	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	192	PRO	0	0.010	0.026	39.111	0.000	0.000	0.000	0.000	0.000	0.000
189	A	212	THR	0	-0.017	-0.013	40.696	0.000	0.000	0.000	0.000	0.000	0.000
190	A	213	GLU	-1	-0.872	-0.928	37.092	0.034	0.034	0.000	0.000	0.000	0.000
191	A	214	THR	0	-0.019	-0.005	39.396	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	215	VAL	0	0.017	0.022	33.739	0.003	0.003	0.000	0.000	0.000	0.000
193	A	216	LEU	0	0.004	0.000	33.145	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	217	HIS	0	0.007	0.003	32.137	0.005	0.005	0.000	0.000	0.000	0.000
195	A	218	LEU	0	0.001	0.000	28.202	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	219	ARG	1	0.887	0.933	28.475	-0.034	-0.034	0.000	0.000	0.000	0.000
197	A	220	ALA	0	0.014	0.017	26.153	0.000	0.000	0.000	0.000	0.000	0.000
198	A	221	VAL	0	-0.009	0.000	25.756	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	222	ALA	0	-0.004	0.013	21.207	0.007	0.007	0.000	0.000	0.000	0.000
200	A	223	VAL	0	-0.042	-0.032	23.242	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	224	ASP	-1	-0.871	-0.931	23.244	0.122	0.122	0.000	0.000	0.000	0.000
202	A	225	PRO	0	-0.057	-0.038	22.175	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	226	ARG	1	0.925	0.967	25.070	-0.091	-0.091	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.947	-0.962	28.770	0.106	0.106	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)