FMO DATABASE

FMODB ID: JL6Z9

Calculation Name: 5CDD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CDD

Chain ID: A

ChEMBL ID:

UniProt ID: D1FK67

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	OptAll
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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2239426.073171
FMO2-HF: Nuclear repulsion	2155461.36483
FMO2-HF: Total energy	-83964.708341
FMO2-MP2: Total energy	-84208.897345

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:1:ILE)

Summations of interaction energy for fragment #1(A:1: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.
-3.997	0.951	0.923	-2.099	-3.771	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.012

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	3	ILE	0	0.001	-0.009	2.561	-3.994	-0.547	0.878	-1.718	-2.607	-0.006
4	A	4	GLY	0	0.010	0.008	4.910	0.177	0.307	-0.001	-0.009	-0.120	0.000
5	A	5	ASN	0	-0.030	0.004	8.090	0.151	0.151	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.885	0.936	8.404	-0.116	-0.116	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.018	0.005	9.096	0.138	0.138	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.035	-0.029	10.211	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.805	-0.898	13.283	0.133	0.133	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.049	-0.013	16.207	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.017	-0.003	14.357	0.053	0.053	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.005	0.000	17.487	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.012	0.008	19.003	0.047	0.047	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.043	-0.023	20.883	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.010	-0.008	23.688	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.896	-0.939	25.683	0.124	0.124	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.067	-0.025	23.261	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.005	-0.020	24.360	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.817	-0.883	22.991	0.095	0.095	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.001	-0.013	20.262	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.962	-0.977	18.336	0.097	0.097	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.006	-0.029	21.239	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.014	0.023	24.742	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.009	-0.005	19.474	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.008	0.000	23.322	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.799	-0.899	25.040	0.057	0.057	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.009	0.010	26.003	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.009	-0.005	22.330	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.056	-0.031	26.766	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.746	0.853	29.908	-0.063	-0.063	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.014	0.004	29.944	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.122	-0.035	25.168	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.009	0.010	28.404	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.943	-0.975	24.914	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.035	-0.008	19.021	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.006	0.005	18.072	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.027	0.032	15.968	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.012	-0.019	12.906	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.082	0.040	11.457	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.908	0.946	12.661	0.223	0.223	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.013	-0.009	16.830	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.056	0.031	16.869	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.066	-0.021	15.219	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.781	0.888	19.463	0.109	0.109	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.025	-0.004	23.237	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.042	0.017	24.346	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.900	0.950	24.047	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.025	0.006	26.758	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.019	-0.003	24.808	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.018	-0.007	27.397	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.812	-0.876	30.800	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.056	-0.039	33.827	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	TRP	0	0.027	0.025	33.720	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.038	0.019	36.104	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.004	0.009	36.689	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.008	0.005	40.581	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.008	0.004	43.448	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.022	-0.023	45.525	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.005	0.011	40.197	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.830	0.930	39.267	0.045	0.045	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.022	0.006	34.881	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.032	0.023	32.382	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.058	-0.020	27.437	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.015	0.008	26.860	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.846	-0.907	28.066	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.011	0.003	28.871	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.013	-0.022	23.871	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.006	-0.013	23.889	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.014	-0.001	23.769	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.034	-0.035	24.487	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.778	-0.886	20.019	-0.106	-0.106	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.000	0.034	19.227	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.002	0.005	20.218	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.020	0.018	18.648	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.800	0.874	19.458	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.724	-0.847	21.809	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.037	0.010	18.851	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.033	-0.003	17.440	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.006	-0.005	17.107	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.011	0.006	14.436	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.005	-0.011	13.244	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.069	-0.036	12.097	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.025	-0.040	12.022	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.001	0.013	8.456	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.047	-0.025	7.071	-0.230	-0.230	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.983	1.006	8.572	0.451	0.451	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.011	-0.019	10.284	0.065	0.065	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.041	-0.051	12.511	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.812	0.894	15.281	0.179	0.179	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.038	0.023	17.805	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.029	0.014	21.047	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.851	0.923	20.511	0.122	0.122	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.785	0.876	24.712	0.078	0.078	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.004	-0.011	26.209	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.817	0.907	29.802	0.038	0.038	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.004	-0.006	32.057	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.025	0.011	32.897	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.029	0.011	37.702	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.036	-0.021	39.714	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.001	-0.004	42.437	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.023	0.002	45.080	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.024	0.005	46.544	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.912	0.945	50.224	0.013	0.013	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.050	0.023	53.817	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.018	-0.001	56.440	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.020	0.009	51.940	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.014	-0.003	51.255	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.043	0.005	46.291	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.013	-0.003	44.868	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.008	0.014	39.075	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.881	0.926	41.027	0.037	0.037	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.022	0.014	35.526	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.002	0.008	36.234	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.017	0.003	31.213	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.013	0.010	31.551	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.020	0.021	29.776	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.796	0.880	23.262	0.125	0.125	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.025	-0.033	24.882	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.028	-0.001	28.998	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.000	-0.028	32.601	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.011	-0.017	35.450	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.886	-0.931	37.949	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.799	-0.856	34.787	-0.065	-0.065	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.036	-0.015	35.794	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.032	-0.031	38.540	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.028	-0.034	40.180	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.825	-0.898	40.800	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.004	0.006	38.786	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.027	-0.028	35.299	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.020	-0.015	37.346	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.024	0.024	37.124	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.036	-0.026	39.791	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.011	-0.014	40.385	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.072	0.023	43.083	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.010	0.001	43.084	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.008	-0.007	45.194	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.016	-0.010	47.523	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.007	-0.005	40.478	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.028	0.002	42.078	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.012	0.012	36.518	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.034	0.050	35.960	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.813	-0.911	34.158	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.029	-0.017	32.263	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.797	-0.891	27.984	-0.082	-0.082	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.012	0.007	27.221	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.034	0.013	26.693	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.001	-0.002	20.075	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.009	0.003	25.195	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.017	-0.005	22.336	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.024	0.016	25.354	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.008	0.004	20.534	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.930	0.959	17.922	0.226	0.226	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.883	0.949	12.480	0.377	0.377	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.044	0.039	17.095	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.001	-0.013	14.770	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.026	-0.012	11.875	0.036	0.036	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.001	-0.004	15.486	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	0.002	18.350	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.013	0.004	19.340	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.004	-0.002	20.977	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.845	-0.926	22.195	-0.138	-0.138	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.830	0.903	24.072	0.084	0.084	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.044	0.020	26.889	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.086	-0.044	22.450	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.746	-0.834	22.836	-0.144	-0.144	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.022	0.014	25.458	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.022	-0.016	26.431	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.003	0.003	28.591	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.016	0.008	31.396	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.020	-0.011	34.601	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.009	0.008	36.722	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.054	0.019	40.522	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.031	0.017	43.449	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.031	-0.011	46.305	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.007	-0.009	44.765	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.077	-0.050	40.843	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.058	0.026	40.090	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.006	0.027	36.557	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.045	0.045	33.730	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.027	-0.017	30.275	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.007	0.002	28.821	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.715	0.817	21.294	0.075	0.075	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.028	0.016	23.420	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.050	0.017	21.409	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.030	-0.035	22.378	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.777	-0.895	22.583	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.845	-0.885	21.709	-0.140	-0.140	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.092	-0.020	17.360	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.019	-0.022	13.436	0.012	0.012	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.051	0.037	11.545	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.019	0.006	9.477	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	TRP	0	-0.018	-0.021	5.819	0.124	0.124	0.000	0.000	0.000	0.000
193	A	193	MET	0	0.020	0.013	3.277	-0.611	0.046	0.024	-0.124	-0.557	0.000
194	A	194	ILE	0	-0.059	-0.023	3.572	-0.873	-0.296	0.023	-0.238	-0.362	-0.001
195	A	195	GLY	0	0.011	0.010	4.686	-0.181	-0.044	-0.001	-0.010	-0.125	0.000
196	A	196	PRO	0	0.004	0.006	5.810	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.005	0.007	9.148	0.061	0.061	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.009	-0.012	12.634	0.028	0.028	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.000	-0.006	14.843	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.025	-0.005	17.643	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.034	0.010	21.475	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.885	-0.937	23.772	0.064	0.064	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.037	-0.031	27.065	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.895	0.951	29.548	-0.077	-0.077	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.034	0.026	33.250	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.049	-0.029	34.685	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.040	0.027	37.484	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.006	0.005	38.221	0.002	0.002	0.000	0.000	0.000	0.000

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