FMO DATABASE

FMODB ID: QY98Y

Calculation Name: 4DIU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DIU

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3317831.934599
FMO2-HF: Nuclear repulsion	3219187.259968
FMO2-HF: Total energy	-98644.674632
FMO2-MP2: Total energy	-98931.82957

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:3:ILE)

Summations of interaction energy for fragment #1(A:3: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.
-5.539	-1.282	0.286	-1.496	-3.047	0.003

Interaction energy analysis for fragmet #1(A:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.002

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	5	PRO	0	-0.045	-0.038	3.421	-1.902	0.392	0.040	-0.973	-1.361	0.004
4	A	6	PRO	0	0.049	0.025	3.492	0.269	0.554	0.005	-0.040	-0.250	0.000
5	A	7	LYS	1	0.941	0.983	6.446	0.351	0.351	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.071	0.033	9.909	0.112	0.112	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.052	-0.021	12.143	0.035	0.035	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.014	-0.015	14.792	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.070	-0.026	13.421	0.046	0.046	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.905	-0.963	19.352	0.152	0.152	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.037	0.008	23.032	0.018	0.018	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.024	0.038	25.417	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.901	-0.962	28.085	0.107	0.107	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.931	0.982	28.307	-0.134	-0.134	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.028	0.026	25.776	0.016	0.016	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.004	-0.007	22.479	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.034	-0.016	20.327	0.013	0.013	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.028	-0.023	17.176	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.009	0.001	17.271	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	22	HIS	0	0.015	0.027	12.737	0.006	0.006	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.040	0.015	14.022	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	24	PHE	0	0.023	0.010	14.173	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.018	-0.024	11.542	0.012	0.012	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.002	0.014	9.959	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.023	-0.039	5.676	0.076	0.076	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.038	-0.002	9.867	0.106	0.106	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.021	-0.020	6.642	0.122	0.122	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.839	-0.917	8.678	0.471	0.471	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.022	0.020	11.055	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.935	0.973	9.043	-0.957	-0.957	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.041	-0.018	11.092	0.007	0.007	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.063	0.046	13.805	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.039	0.010	15.875	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.888	0.941	12.718	-0.711	-0.711	0.000	0.000	0.000	0.000
35	A	37	PHE	0	0.011	0.023	16.898	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.075	0.048	19.570	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.866	-0.925	18.712	0.379	0.379	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.166	-0.102	20.956	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.887	0.945	22.685	-0.287	-0.287	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.002	0.004	24.913	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.096	-0.104	23.964	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.007	0.012	22.979	0.030	0.030	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.038	-0.012	19.157	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	HIS	0	-0.022	-0.015	18.170	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.010	0.017	14.619	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.004	0.010	15.047	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.041	-0.022	10.437	0.036	0.036	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.023	-0.015	13.660	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.023	-0.022	14.417	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.040	-0.027	14.861	0.014	0.014	0.000	0.000	0.000	0.000
51	A	53	HIS	0	-0.004	0.022	11.308	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.008	-0.016	7.585	0.013	0.013	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.055	-0.021	8.032	-0.117	-0.117	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.003	0.003	8.980	0.010	0.010	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.056	0.023	9.074	0.123	0.123	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.803	-0.886	11.924	-0.546	-0.546	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.084	-0.051	13.838	0.063	0.063	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.020	0.023	13.981	0.048	0.048	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.020	-0.024	15.818	0.046	0.046	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.904	0.958	16.940	0.323	0.323	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.011	0.009	17.584	0.009	0.009	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.087	0.055	20.586	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.020	-0.011	22.022	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.940	-0.952	23.422	-0.061	-0.061	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.008	-0.008	21.549	0.006	0.006	0.000	0.000	0.000	0.000
66	A	68	TRP	0	0.032	0.008	17.874	0.016	0.016	0.000	0.000	0.000	0.000
67	A	69	TRP	0	0.043	0.013	20.731	0.015	0.015	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.019	-0.003	23.568	0.017	0.017	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.793	-0.883	18.907	-0.091	-0.091	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.033	-0.011	20.703	0.017	0.017	0.000	0.000	0.000	0.000
71	A	73	MET	0	0.019	0.006	22.032	0.017	0.017	0.000	0.000	0.000	0.000
72	A	74	ASN	0	0.007	0.010	22.270	0.012	0.012	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.013	0.012	21.381	0.008	0.008	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.004	-0.021	22.066	0.013	0.013	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.901	-0.969	25.350	0.028	0.028	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.087	-0.028	21.235	0.003	0.003	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.014	-0.020	23.068	0.008	0.008	0.000	0.000	0.000	0.000
78	A	80	LYS	1	1.032	1.018	25.972	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.093	-0.047	27.721	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.815	0.925	23.834	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.002	0.007	28.563	0.006	0.006	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.068	-0.024	26.505	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.923	-0.967	30.565	0.051	0.051	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.894	0.968	32.116	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.027	0.006	26.221	0.009	0.009	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.006	0.029	26.876	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.030	-0.015	23.056	0.007	0.007	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.027	0.008	21.379	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.002	0.008	19.314	0.011	0.011	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.011	0.003	14.402	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.001	-0.015	17.828	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.029	0.002	17.897	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.030	0.018	18.661	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.009	0.008	19.728	0.005	0.005	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.034	0.009	22.688	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.002	-0.018	20.105	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.027	-0.027	22.588	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.046	0.023	24.992	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.944	0.994	27.291	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.030	-0.022	24.746	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.015	0.008	28.544	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	TYR	0	0.022	0.022	30.895	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.092	-0.054	30.749	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.051	-0.032	29.534	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	PRO	0	-0.014	-0.008	32.781	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.016	0.013	28.860	0.004	0.004	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.893	-0.951	30.788	0.083	0.083	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.023	-0.001	30.050	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.012	0.005	26.892	0.004	0.004	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.010	0.020	23.794	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.019	-0.007	23.855	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	MET	0	-0.003	-0.008	18.758	0.012	0.012	0.000	0.000	0.000	0.000
113	A	115	CYS	0	-0.006	0.004	20.605	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.008	0.013	21.941	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.056	-0.014	22.379	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	MET	0	0.072	0.034	25.368	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.126	-0.114	28.225	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.004	-0.001	27.529	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.942	0.981	24.624	0.013	0.013	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.062	0.030	27.211	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.817	-0.948	25.714	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.964	-0.969	24.663	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.014	-0.003	23.441	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.044	-0.022	21.548	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.038	0.003	20.016	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.901	-0.945	19.572	-0.126	-0.126	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.045	0.026	17.627	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.024	-0.008	15.648	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.055	-0.034	14.786	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.935	-0.958	13.949	-0.203	-0.203	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.009	0.011	8.566	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.003	-0.014	10.290	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.813	0.871	10.853	0.207	0.207	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.827	-0.886	7.335	-0.775	-0.775	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.019	-0.012	5.757	-0.379	-0.379	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.789	0.886	6.581	0.358	0.358	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.975	0.986	7.601	0.380	0.380	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.795	0.865	2.615	-0.600	0.581	0.233	-0.270	-1.144	0.000
139	A	141	GLU	-1	-0.899	-0.960	3.793	-3.125	-2.628	0.008	-0.213	-0.292	-0.001
140	A	142	GLY	0	-0.053	-0.012	6.260	0.168	0.168	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.768	0.888	7.544	1.266	1.266	0.000	0.000	0.000	0.000
142	A	144	SER	0	0.035	0.010	10.806	0.022	0.022	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.903	-0.971	13.408	-0.353	-0.353	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.949	-0.976	14.819	-0.304	-0.304	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.011	-0.002	14.491	0.017	0.017	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.046	-0.019	10.875	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.821	-0.896	14.649	-0.287	-0.287	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.039	0.042	18.012	0.014	0.014	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.840	-0.912	13.318	-0.755	-0.755	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.029	-0.026	13.211	0.028	0.028	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.914	-0.952	17.521	-0.235	-0.235	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.950	0.964	19.564	0.353	0.353	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.023	-0.002	14.402	0.018	0.018	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.938	0.975	18.909	0.265	0.265	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.060	-0.013	21.769	0.012	0.012	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.053	-0.021	20.996	0.016	0.016	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.017	-0.008	22.189	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	160	MET	0	0.017	0.020	18.309	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.032	0.003	23.058	0.013	0.013	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.041	-0.033	20.912	0.013	0.013	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.021	-0.007	21.045	0.011	0.011	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.988	1.005	24.121	0.087	0.087	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.063	0.038	25.772	0.008	0.008	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.050	-0.023	20.738	0.010	0.010	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.058	-0.043	24.941	0.012	0.012	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.880	-0.946	27.810	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.035	0.000	24.084	0.006	0.006	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.054	-0.023	24.226	0.008	0.008	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.008	-0.009	28.008	0.007	0.007	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.882	-0.949	31.177	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.028	-0.018	27.873	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.919	0.941	31.052	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.960	-0.979	32.562	0.006	0.006	0.000	0.000	0.000	0.000
174	A	176	HIS	1	0.845	0.943	33.882	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.001	-0.011	31.212	0.005	0.005	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.826	-0.909	34.798	0.025	0.025	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.064	-0.035	36.269	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.110	-0.028	32.193	0.002	0.002	0.000	0.000	0.000	0.000
179	A	181	TYR	0	0.037	0.012	35.399	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.013	0.009	32.778	0.003	0.003	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.043	0.053	33.326	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.002	-0.013	29.607	0.004	0.004	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.051	-0.027	26.894	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.028	-0.019	27.601	0.006	0.006	0.000	0.000	0.000	0.000
185	A	187	VAL	0	0.019	0.020	23.065	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.022	-0.024	23.949	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.023	0.029	22.225	0.004	0.004	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.831	0.870	24.382	-0.113	-0.113	0.000	0.000	0.000	0.000
189	A	191	HIS	0	-0.028	-0.025	25.848	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.746	-0.834	22.282	0.087	0.087	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.789	-0.890	18.250	0.092	0.092	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.051	-0.029	16.662	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.103	-0.048	21.662	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.015	0.010	24.487	0.011	0.011	0.000	0.000	0.000	0.000
195	A	197	PRO	0	0.099	0.033	27.080	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.795	-0.846	28.078	0.046	0.046	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.008	-0.008	27.631	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.016	0.018	28.495	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	ASN	0	-0.025	-0.038	29.843	0.006	0.006	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.056	-0.006	31.971	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.025	0.003	28.725	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	TYR	0	0.002	0.007	32.174	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.057	-0.051	34.109	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.903	-0.943	35.723	0.024	0.024	0.000	0.000	0.000	0.000
205	A	207	ILE	0	-0.068	-0.001	32.932	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.910	-0.959	36.293	0.036	0.036	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.104	-0.068	34.832	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	PRO	0	-0.043	-0.018	37.798	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.005	0.012	35.511	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.931	0.943	34.337	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.059	-0.023	30.182	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.039	0.016	30.308	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.886	0.953	28.458	-0.152	-0.152	0.000	0.000	0.000	0.000
214	A	216	TRP	0	-0.007	-0.007	28.164	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.084	-0.057	24.292	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.777	-0.888	25.619	0.107	0.107	0.000	0.000	0.000	0.000
217	A	219	GLN	0	-0.095	-0.034	23.889	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.037	-0.032	20.582	0.032	0.032	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.035	0.029	18.859	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	222	HIS	1	0.767	0.838	17.339	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.003	0.006	12.497	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	ILE	0	0.059	0.003	15.670	0.058	0.058	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.067	-0.054	13.961	0.012	0.012	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.093	-0.052	9.863	0.104	0.104	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.776	-0.867	13.701	0.339	0.339	0.000	0.000	0.000	0.000
226	A	228	GLN	0	-0.049	-0.050	16.393	0.041	0.041	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.818	-0.886	18.903	0.201	0.201	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.896	0.955	14.762	-0.656	-0.656	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.909	-0.962	18.846	0.468	0.468	0.000	0.000	0.000	0.000
230	A	232	GLN	0	-0.022	-0.015	20.943	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.005	0.005	19.031	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	234	HIS	0	-0.055	-0.043	16.683	0.040	0.040	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.874	-0.942	21.879	0.256	0.256	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.828	-0.892	25.458	0.180	0.180	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.039	-0.027	22.707	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	238	TYR	0	-0.016	0.004	25.141	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.026	0.007	26.514	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.025	-0.001	28.412	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.012	0.025	24.955	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.849	-0.887	29.457	0.154	0.154	0.000	0.000	0.000	0.000
241	A	243	SER	0	-0.147	-0.086	31.856	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.050	-0.022	30.738	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.906	-0.951	34.653	0.082	0.082	0.000	0.000	0.000	0.000
244	A	246	TRP	0	-0.079	-0.038	28.874	0.002	0.002	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.066	-0.034	35.140	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ILE)