FMO DATABASE

FMODB ID: 5226Z

Calculation Name: 5CWP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CWP

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2721190.673891
FMO2-HF: Nuclear repulsion	2632356.730067
FMO2-HF: Total energy	-88833.943824
FMO2-MP2: Total energy	-89097.337817

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:MET)

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

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.
-35.415	-29.264	12.446	-7.036	-11.557	-0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.087 / q_NPA : -0.054

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	SER	0	0.083	0.025	3.353	-4.341	-2.253	0.017	-1.092	-1.012	0.000
4	A	4	ASP	-1	-0.852	-0.912	5.994	-2.700	-2.700	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.955	-0.991	2.122	-9.989	-10.140	7.312	-2.881	-4.279	-0.021
6	A	6	GLU	-1	-1.029	-1.008	2.484	-9.155	-6.227	1.891	-1.940	-2.878	-0.029
7	A	7	GLU	-1	-0.905	-0.957	3.616	-0.475	-0.235	0.006	0.035	-0.281	0.000
8	A	8	ALA	0	0.045	0.024	4.616	0.861	0.936	-0.001	-0.005	-0.069	0.000
9	A	9	ARG	1	0.867	0.930	2.065	-6.543	-5.642	3.222	-1.141	-2.982	0.010
10	A	10	GLU	-1	-0.948	-0.969	4.586	-0.274	-0.204	-0.001	-0.012	-0.056	0.000
11	A	11	LEU	0	0.031	0.004	7.420	0.387	0.387	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.037	-0.017	6.820	0.327	0.327	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.971	-0.982	8.748	0.256	0.256	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.867	0.919	10.324	0.648	0.648	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.026	0.006	12.578	0.081	0.081	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.850	0.934	12.742	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.908	-0.953	14.284	-0.060	-0.060	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.002	0.007	16.601	0.032	0.032	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.013	-0.007	18.026	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.964	-0.987	17.767	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.951	0.981	20.566	0.147	0.147	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.018	0.007	22.467	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.027	-0.022	23.416	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.953	-0.976	23.747	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.023	-0.014	26.752	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.044	0.020	28.330	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-1.039	-1.013	29.029	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.903	0.956	28.149	0.070	0.070	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.034	0.029	32.882	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.065	-0.024	35.206	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.799	-0.907	36.366	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.081	-0.059	35.370	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.891	0.940	34.728	0.083	0.083	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.075	0.046	31.511	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.915	0.961	30.600	0.054	0.054	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.920	-0.960	29.640	-0.122	-0.122	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.020	0.013	29.423	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.045	0.024	26.459	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.848	0.919	25.048	0.084	0.084	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.807	-0.879	24.815	-0.197	-0.197	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.003	0.005	23.286	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.874	0.934	20.106	0.084	0.084	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.742	0.849	19.915	0.209	0.209	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.039	0.019	20.492	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.031	0.021	16.953	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.072	-0.045	15.762	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.881	-0.935	15.907	-0.344	-0.344	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.043	0.032	16.306	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.026	-0.021	11.902	-0.116	-0.116	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.994	-0.996	11.616	-0.626	-0.626	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.944	-0.978	13.130	-0.632	-0.632	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.027	0.018	8.195	-0.102	-0.102	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.878	0.939	8.272	0.090	0.090	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.824	0.920	8.847	0.466	0.466	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.910	-0.956	10.151	-1.190	-1.190	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.018	0.030	6.036	0.170	0.170	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.051	-0.031	8.985	-0.140	-0.140	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.009	0.001	11.382	0.198	0.198	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.054	0.007	13.529	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.895	-0.946	15.208	-0.661	-0.661	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.033	-0.012	13.361	0.052	0.052	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.031	0.001	8.975	0.181	0.181	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.941	-0.975	12.939	-0.707	-0.707	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.005	0.006	16.187	0.080	0.080	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.015	-0.004	11.225	0.070	0.070	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.946	0.976	14.273	0.889	0.889	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.027	0.023	15.529	0.076	0.076	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.018	-0.001	18.171	0.069	0.069	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.031	-0.017	14.528	0.065	0.065	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.908	-0.960	17.954	-0.489	-0.489	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.022	0.011	20.367	0.050	0.050	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.054	-0.019	19.225	0.045	0.045	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.840	-0.907	18.128	-0.348	-0.348	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.004	0.002	22.474	0.034	0.034	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.017	0.008	25.481	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.039	-0.020	23.490	0.026	0.026	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.888	0.936	23.179	0.267	0.267	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.031	0.024	28.304	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.024	-0.014	28.741	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.944	-0.985	27.413	-0.100	-0.100	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.021	-0.011	31.594	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.034	0.018	34.049	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.939	-0.969	34.266	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.870	0.941	30.504	0.104	0.104	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.006	-0.002	37.421	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.037	-0.011	39.918	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.838	-0.933	41.705	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.048	-0.040	41.932	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.897	-0.958	42.477	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.010	0.011	38.347	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.922	0.960	37.831	0.060	0.060	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.809	-0.852	37.642	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.021	0.012	38.428	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	0.012	33.954	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.749	0.837	33.609	0.101	0.101	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.942	-0.977	34.209	-0.125	-0.125	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.016	0.004	32.272	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.002	-0.003	28.708	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.927	0.961	29.730	0.142	0.142	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.005	0.005	31.181	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.027	0.019	26.469	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.025	-0.013	26.562	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.952	-0.979	27.199	-0.205	-0.205	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.029	0.016	27.640	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.014	-0.010	22.967	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.881	-0.949	23.706	-0.254	-0.254	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.933	-0.968	25.702	-0.264	-0.264	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.002	-0.004	20.829	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.004	-0.004	18.631	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.808	0.909	21.820	0.240	0.240	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.072	-0.026	24.401	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.058	0.024	19.347	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.031	-0.006	21.369	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.038	-0.007	23.112	0.017	0.017	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.074	0.016	25.467	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.879	-0.939	26.543	-0.282	-0.282	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.020	-0.011	25.706	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.006	0.006	21.172	0.023	0.023	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.905	-0.968	24.904	-0.366	-0.366	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.031	-0.007	27.616	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.000	0.005	22.855	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.950	0.976	22.662	0.484	0.484	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.007	0.012	26.026	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.007	-0.007	29.028	0.019	0.019	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.001	-0.002	24.188	0.020	0.020	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.939	-0.967	27.458	-0.275	-0.275	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.011	-0.011	29.377	0.019	0.019	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.033	-0.011	28.494	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.909	-0.957	25.645	-0.262	-0.262	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.035	-0.015	30.332	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.032	0.013	33.674	0.014	0.014	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.011	-0.003	31.285	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.949	0.977	28.714	0.198	0.198	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.029	0.015	35.103	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.034	-0.018	36.809	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.949	-0.983	33.622	-0.118	-0.118	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.034	-0.021	38.118	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.038	0.012	40.321	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.945	-0.961	40.998	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.848	0.910	37.198	0.104	0.104	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.057	-0.032	43.246	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.026	-0.006	46.234	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.804	-0.899	48.102	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.065	-0.048	49.106	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.827	-0.885	50.078	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.026	0.010	45.861	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.868	0.941	45.010	0.064	0.064	0.000	0.000	0.000	0.000
148	A	148	GLH	0	-0.137	-0.101	45.512	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.055	0.031	47.094	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.016	0.010	42.106	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.899	0.949	42.431	0.073	0.073	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.867	-0.897	43.339	-0.089	-0.089	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.018	0.012	41.305	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.010	-0.015	37.707	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.933	0.963	39.546	0.089	0.089	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.043	0.035	41.657	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.003	0.004	37.067	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.030	-0.008	36.688	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.951	-0.975	37.905	-0.120	-0.120	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.007	0.006	38.868	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.017	-0.016	33.846	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.947	-0.980	34.816	-0.153	-0.153	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.939	-0.971	36.683	-0.150	-0.150	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.017	0.007	32.373	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.043	-0.028	31.156	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.864	0.943	33.097	0.145	0.145	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.109	-0.052	35.850	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.059	0.026	31.029	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.018	0.000	33.164	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.056	-0.013	34.735	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.881	-0.957	36.756	-0.210	-0.210	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.946	-0.978	37.848	-0.141	-0.141	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.015	0.006	37.244	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.016	0.007	32.187	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.909	-0.969	36.164	-0.195	-0.195	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.004	0.005	38.485	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.050	0.022	33.682	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.952	0.981	32.835	0.243	0.243	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.872	0.955	36.560	0.149	0.149	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.013	0.013	39.135	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.022	0.006	33.515	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.922	0.966	36.875	0.154	0.154	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.030	0.019	38.543	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.002	-0.003	37.225	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.020	-0.014	33.068	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.934	-0.966	37.909	-0.129	-0.129	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.018	0.006	41.423	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.036	-0.015	36.687	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.899	-0.952	37.640	-0.133	-0.133	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.039	-0.020	40.863	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.013	-0.019	42.257	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.895	0.957	38.772	0.117	0.117	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.978	-0.992	42.137	-0.096	-0.096	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.063	-0.042	45.056	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.882	-0.912	41.441	-0.082	-0.082	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.906	-0.936	41.238	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.071	-0.021	45.646	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.003	-0.018	49.349	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.907	-0.964	52.296	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.023	-0.028	53.571	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.885	-0.941	55.272	-0.056	-0.056	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.918	0.963	50.030	0.069	0.069	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.857	0.921	48.697	0.060	0.060	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.909	-0.945	51.847	-0.064	-0.064	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.921	0.970	47.939	0.084	0.084	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.030	-0.017	47.934	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.879	0.929	48.931	0.058	0.058	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.837	-0.920	50.520	-0.074	-0.074	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.928	0.970	46.873	0.097	0.097	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.038	-0.019	45.074	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.845	0.910	47.109	0.071	0.071	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.906	-0.957	49.359	-0.091	-0.091	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.035	-0.009	43.980	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.032	-0.017	45.605	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.900	-0.951	47.063	-0.086	-0.086	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.808	0.899	44.497	0.123	0.123	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.006	-0.021	43.494	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.929	-0.975	45.017	-0.094	-0.094	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-1.013	-1.009	48.015	-0.100	-0.100	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.032	-0.009	42.565	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.025	0.008	42.501	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.847	0.933	45.894	0.096	0.096	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.840	-0.926	48.372	-0.112	-0.112	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.040	0.042	43.652	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.029	-0.023	43.832	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.032	-0.019	45.536	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.075	-0.020	47.565	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.097	-0.053	50.481	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.900	-0.925	47.157	-0.122	-0.122	0.000	0.000	0.000	0.000

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