FMO DATABASE

FMODB ID: 49MNN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3320368.247732
FMO2-HF: Nuclear repulsion	3221721.452025
FMO2-HF: Total energy	-98646.795707
FMO2-MP2: Total energy	-98933.780378

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.
-7.516	-2.221	1.6	-2.156	-4.737	-0.006

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 : 0.006 / q_NPA : -0.011

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	-0.003	-0.009	3.305	-1.820	0.237	0.069	-0.887	-1.240	0.000
4	A	6	PRO	0	0.036	0.029	3.367	0.360	0.675	0.009	-0.049	-0.274	0.000
5	A	7	LYS	1	0.898	0.948	6.349	0.515	0.515	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.049	0.031	10.031	0.095	0.095	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.051	-0.021	12.099	0.029	0.029	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.003	-0.005	14.758	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.039	-0.014	13.403	0.038	0.038	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.804	-0.887	19.528	0.112	0.112	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.034	-0.007	23.257	0.020	0.020	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.035	0.011	25.550	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.888	-0.944	28.170	0.083	0.083	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.864	0.943	28.261	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.028	0.018	25.805	0.013	0.013	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.006	-0.010	22.070	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.031	-0.006	20.169	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.021	-0.014	17.002	0.012	0.012	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.014	-0.003	17.026	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	22	HIS	0	0.000	0.012	12.477	0.005	0.005	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.039	0.038	13.488	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	24	PHE	0	0.023	0.002	13.922	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.029	-0.023	11.704	0.014	0.014	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.006	0.028	9.679	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.044	-0.057	5.995	-0.099	-0.099	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.044	0.013	9.667	0.115	0.115	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.014	-0.023	6.248	0.111	0.111	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.776	-0.888	8.299	0.275	0.275	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.037	0.024	10.814	0.010	0.010	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.919	0.974	8.722	-0.688	-0.688	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.038	-0.012	11.082	0.031	0.031	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.081	0.050	13.775	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.023	0.001	15.913	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.792	0.857	13.437	-0.500	-0.500	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.022	0.004	16.780	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.046	0.026	19.331	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.789	-0.853	17.991	0.341	0.341	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.133	-0.082	20.858	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.771	0.879	22.628	-0.243	-0.243	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.002	0.005	24.850	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.055	-0.064	24.389	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.012	0.020	23.016	0.025	0.025	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.030	0.002	18.980	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	HIS	0	-0.060	-0.050	17.794	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.033	0.033	14.370	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.009	0.011	15.108	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.047	-0.048	10.264	0.019	0.019	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.029	-0.025	13.694	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.000	-0.036	14.519	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.016	-0.016	14.548	0.018	0.018	0.000	0.000	0.000	0.000
51	A	53	HIS	0	-0.004	0.016	11.468	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.007	-0.010	7.445	0.009	0.009	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.048	-0.014	7.574	-0.181	-0.181	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.014	0.000	9.155	0.024	0.024	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.046	0.028	9.241	0.122	0.122	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.800	-0.888	12.071	-0.568	-0.568	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.073	-0.033	13.606	0.065	0.065	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.014	0.016	13.036	0.051	0.051	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.038	-0.037	15.443	0.051	0.051	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.907	0.964	17.505	0.348	0.348	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.001	0.006	17.327	0.007	0.007	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.071	0.030	20.323	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.002	-0.008	21.850	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.926	-0.942	23.474	-0.086	-0.086	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.001	-0.003	21.570	0.006	0.006	0.000	0.000	0.000	0.000
66	A	68	TRP	0	0.015	-0.006	17.879	0.015	0.015	0.000	0.000	0.000	0.000
67	A	69	TRP	0	0.048	0.029	20.807	0.012	0.012	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.019	0.013	23.856	0.016	0.016	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.783	-0.870	18.693	-0.144	-0.144	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.025	-0.015	20.418	0.014	0.014	0.000	0.000	0.000	0.000
71	A	73	MET	0	-0.004	0.003	21.867	0.017	0.017	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.053	-0.036	22.250	0.009	0.009	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.000	0.006	20.998	0.006	0.006	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.001	-0.032	21.634	0.013	0.013	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.838	-0.932	25.103	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.052	-0.013	20.540	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.007	-0.009	22.866	0.009	0.009	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.902	0.938	25.553	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.111	-0.069	27.701	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.775	0.911	22.998	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.007	0.003	28.702	0.004	0.004	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.077	-0.068	25.562	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.810	-0.900	30.520	0.025	0.025	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.781	0.897	31.698	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.002	0.008	25.913	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.011	0.034	26.512	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.037	-0.027	22.670	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.027	0.016	21.204	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.016	-0.001	18.712	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.031	-0.002	13.977	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.046	-0.040	17.627	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.005	0.010	17.650	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.062	0.030	18.280	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.001	0.020	19.394	0.007	0.007	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.015	-0.003	22.382	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.029	-0.008	19.852	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.016	-0.027	22.263	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.014	0.008	24.728	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.868	0.942	27.059	0.025	0.025	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.027	-0.017	24.291	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.016	0.003	28.323	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	TYR	0	0.011	0.017	30.632	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.068	-0.041	30.696	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.032	-0.024	29.261	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	PRO	0	-0.014	-0.006	32.245	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.013	0.018	28.162	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.770	-0.876	30.399	0.061	0.061	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.020	0.000	29.815	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.019	0.003	26.737	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.012	-0.007	23.462	0.005	0.005	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.006	-0.016	23.488	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	114	MET	0	-0.006	0.009	18.280	0.010	0.010	0.000	0.000	0.000	0.000
113	A	115	CYS	0	0.007	0.014	19.967	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.002	0.012	21.508	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.028	-0.010	22.307	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	MET	0	0.024	0.018	25.316	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.067	-0.061	28.047	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.002	0.011	27.407	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.892	0.941	23.903	0.019	0.019	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.078	0.035	27.384	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.764	-0.884	25.232	-0.098	-0.098	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.943	-0.967	24.033	-0.097	-0.097	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.027	0.003	23.011	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.101	-0.039	21.116	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.023	-0.001	19.501	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.887	-0.937	19.074	-0.121	-0.121	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.048	0.029	16.946	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.022	-0.010	15.020	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.025	-0.021	14.379	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.958	-0.963	13.475	-0.161	-0.161	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.002	-0.004	7.894	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.016	-0.016	9.921	-0.145	-0.145	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.836	0.869	10.974	0.199	0.199	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.763	-0.843	6.547	-0.586	-0.586	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.005	-0.004	6.047	-0.351	-0.351	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.819	0.889	6.782	0.372	0.372	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.878	0.921	7.120	0.316	0.316	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.813	0.887	2.338	-2.175	-0.501	1.434	-0.547	-2.559	0.000
139	A	141	GLU	-1	-0.862	-0.934	3.138	-4.108	-2.859	0.088	-0.673	-0.664	-0.006
140	A	142	GLY	0	-0.034	-0.008	5.825	0.202	0.202	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.723	0.861	7.126	1.272	1.272	0.000	0.000	0.000	0.000
142	A	144	SER	0	0.054	0.019	10.473	0.029	0.029	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.906	-0.973	13.383	-0.304	-0.304	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.960	-0.975	14.811	-0.283	-0.283	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.030	-0.023	13.843	0.016	0.016	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.040	-0.012	10.545	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.807	-0.866	14.261	-0.265	-0.265	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.083	0.049	17.943	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.818	-0.878	13.796	-0.744	-0.744	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.008	-0.010	13.545	0.022	0.022	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.941	-0.971	17.790	-0.225	-0.225	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.844	0.903	19.360	0.374	0.374	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.022	-0.010	15.191	0.012	0.012	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.945	0.973	18.717	0.262	0.262	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.060	-0.012	21.803	0.012	0.012	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.042	-0.014	20.605	0.014	0.014	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.011	-0.011	21.881	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	160	MET	0	0.010	0.020	17.787	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.015	-0.007	22.442	0.014	0.014	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.041	-0.027	20.534	0.016	0.016	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.042	-0.006	20.945	0.011	0.011	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.873	0.919	23.903	0.097	0.097	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.083	0.043	25.397	0.008	0.008	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.033	-0.012	20.401	0.008	0.008	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.051	-0.045	24.523	0.010	0.010	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.901	-0.963	27.412	-0.059	-0.059	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.019	0.004	23.728	0.006	0.006	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.057	-0.024	23.949	0.008	0.008	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.005	0.000	27.918	0.007	0.007	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.845	-0.903	30.598	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.016	-0.015	27.441	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.796	0.860	30.579	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.945	-0.971	32.546	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	176	HIS	1	0.791	0.896	33.557	0.011	0.011	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.024	0.009	30.937	0.003	0.003	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.837	-0.918	34.632	0.011	0.011	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.036	-0.011	35.846	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.087	-0.029	31.435	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.001	-0.013	34.803	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.014	0.011	32.517	0.003	0.003	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.041	0.036	32.809	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.004	-0.005	29.349	0.002	0.002	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.053	-0.024	26.232	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.008	0.009	26.997	0.004	0.004	0.000	0.000	0.000	0.000
185	A	187	VAL	0	0.021	0.012	22.281	0.007	0.007	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.054	-0.048	23.550	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.044	0.025	21.653	0.004	0.004	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.795	0.861	23.782	-0.103	-0.103	0.000	0.000	0.000	0.000
189	A	191	HIS	0	-0.013	-0.014	25.694	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.762	-0.856	21.966	0.070	0.070	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.747	-0.863	18.129	0.088	0.088	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.038	-0.012	16.272	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.085	-0.033	21.263	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	196	ASN	0	0.050	0.031	24.177	0.010	0.010	0.000	0.000	0.000	0.000
195	A	197	PRO	0	0.059	0.043	26.556	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.813	-0.886	27.694	0.034	0.034	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.008	-0.030	27.167	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.020	0.016	28.220	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	ASN	0	-0.019	-0.030	29.637	0.005	0.005	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.035	0.000	31.596	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.031	0.013	28.227	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.026	-0.013	31.687	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.091	-0.068	33.924	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.767	-0.855	35.209	0.011	0.011	0.000	0.000	0.000	0.000
205	A	207	ILE	0	-0.035	0.005	32.436	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.884	-0.942	35.848	0.027	0.027	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.069	-0.037	34.399	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	PRO	0	-0.043	-0.021	37.190	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.012	0.005	35.307	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.881	0.930	33.976	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.040	-0.011	29.585	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.023	0.005	29.946	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.839	0.918	27.611	-0.129	-0.129	0.000	0.000	0.000	0.000
214	A	216	TRP	0	-0.001	-0.001	27.394	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.040	-0.046	24.058	0.004	0.004	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.782	-0.869	25.539	0.099	0.099	0.000	0.000	0.000	0.000
217	A	219	GLN	0	-0.116	-0.067	23.863	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.030	-0.024	20.222	0.029	0.029	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.022	0.014	19.214	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	222	HIS	1	0.767	0.839	16.869	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.010	-0.012	11.913	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	224	ILE	0	0.069	0.023	15.001	0.064	0.064	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.041	-0.041	13.824	0.010	0.010	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.095	-0.052	9.485	0.084	0.084	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.794	-0.871	13.543	0.332	0.332	0.000	0.000	0.000	0.000
226	A	228	GLN	0	-0.052	-0.052	16.268	0.034	0.034	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.781	-0.860	18.757	0.182	0.182	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.836	0.921	14.723	-0.569	-0.569	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.845	-0.928	19.027	0.448	0.448	0.000	0.000	0.000	0.000
230	A	232	GLN	0	-0.031	-0.015	20.954	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.024	0.011	19.141	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	234	HIS	0	-0.044	-0.034	16.905	0.033	0.033	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.735	-0.870	21.848	0.217	0.217	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.809	-0.850	25.408	0.144	0.144	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.034	-0.017	22.295	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	238	TYR	0	-0.048	-0.047	25.203	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.010	-0.001	26.544	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.023	-0.011	27.504	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.009	0.013	24.624	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.802	-0.854	29.227	0.129	0.129	0.000	0.000	0.000	0.000
241	A	243	SER	0	-0.149	-0.075	31.974	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.035	-0.010	30.658	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.918	-0.963	34.744	0.065	0.065	0.000	0.000	0.000	0.000
244	A	246	TRP	0	-0.104	-0.057	28.024	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.038	-0.010	34.971	-0.005	-0.005	0.000	0.000	0.000	0.000

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