FMO DATABASE

FMODB ID: K3NJ3

Calculation Name: 4CWC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CWC

Chain ID: A

ChEMBL ID:

UniProt ID: P03065

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3910943.925829
FMO2-HF: Nuclear repulsion	3795285.273597
FMO2-HF: Total energy	-115658.652232
FMO2-MP2: Total energy	-115992.807672

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:39:PRO)

Summations of interaction energy for fragment #1(A:39:PRO)

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.
-4.358	-0.397	0.091	-1.472	-2.58	0.003

Interaction energy analysis for fragmet #1(A:39:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / 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	41	PRO	0	-0.052	-0.002	3.705	-2.120	0.233	-0.007	-1.129	-1.217	0.003
4	A	42	GLU	-1	-0.880	-0.940	5.653	-0.431	-0.431	0.000	0.000	0.000	0.000
5	A	43	LEU	0	-0.023	-0.014	8.110	0.020	0.020	0.000	0.000	0.000	0.000
6	A	44	SER	0	0.002	0.022	11.559	0.136	0.136	0.000	0.000	0.000	0.000
7	A	45	PHE	0	0.037	0.003	14.883	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	46	ASP	-1	-0.849	-0.928	17.470	-0.418	-0.418	0.000	0.000	0.000	0.000
9	A	47	ALA	0	-0.041	-0.028	19.382	0.026	0.026	0.000	0.000	0.000	0.000
10	A	48	MET	0	-0.009	0.017	23.107	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	49	THR	0	-0.116	-0.045	25.840	0.016	0.016	0.000	0.000	0.000	0.000
12	A	50	ILE	0	0.072	0.031	29.337	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	51	VAL	0	-0.039	-0.031	32.017	0.006	0.006	0.000	0.000	0.000	0.000
14	A	52	GLY	0	0.076	0.024	35.502	0.000	0.000	0.000	0.000	0.000	0.000
15	A	53	ASN	0	-0.019	-0.007	38.568	0.001	0.001	0.000	0.000	0.000	0.000
16	A	54	LEU	0	0.049	0.034	41.195	0.001	0.001	0.000	0.000	0.000	0.000
17	A	55	ASN	0	0.028	0.016	44.028	0.003	0.003	0.000	0.000	0.000	0.000
18	A	56	LYS	1	0.971	0.975	47.618	0.053	0.053	0.000	0.000	0.000	0.000
19	A	57	THR	0	-0.001	-0.010	49.659	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	58	ASN	0	0.065	0.019	44.798	0.003	0.003	0.000	0.000	0.000	0.000
21	A	59	ALA	0	0.044	0.046	45.689	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	60	LYS	1	0.955	0.976	46.718	0.051	0.051	0.000	0.000	0.000	0.000
23	A	61	LYS	1	1.016	1.013	46.198	0.059	0.059	0.000	0.000	0.000	0.000
24	A	62	LEU	0	0.016	0.015	40.480	0.000	0.000	0.000	0.000	0.000	0.000
25	A	63	SER	0	-0.003	-0.008	44.417	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	64	ASP	-1	-0.968	-0.979	46.235	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	65	PHE	0	-0.045	-0.037	40.101	0.000	0.000	0.000	0.000	0.000	0.000
28	A	66	MET	0	-0.012	-0.006	38.938	0.000	0.000	0.000	0.000	0.000	0.000
29	A	67	SER	0	-0.027	0.003	43.682	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	68	THR	0	-0.123	-0.075	45.959	0.001	0.001	0.000	0.000	0.000	0.000
31	A	69	GLU	-1	-0.852	-0.914	40.537	-0.073	-0.073	0.000	0.000	0.000	0.000
32	A	70	PRO	0	0.002	-0.009	42.742	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	71	GLN	0	-0.088	-0.038	37.411	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	72	ILE	0	-0.049	-0.025	37.885	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	73	ARG	1	0.873	0.955	37.093	0.111	0.111	0.000	0.000	0.000	0.000
36	A	74	LEU	0	0.072	0.013	40.543	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	75	TRP	0	-0.078	-0.044	38.151	0.002	0.002	0.000	0.000	0.000	0.000
38	A	76	ASP	-1	-0.898	-0.957	44.768	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	77	ILE	0	0.007	0.009	46.703	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	78	LEU	0	-0.033	-0.027	48.470	0.003	0.003	0.000	0.000	0.000	0.000
41	A	79	GLN	0	-0.008	-0.011	50.031	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	80	THR	0	-0.049	-0.021	49.770	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	81	LYS	1	0.946	0.992	46.013	0.077	0.077	0.000	0.000	0.000	0.000
44	A	82	PHE	0	0.050	0.028	41.114	0.003	0.003	0.000	0.000	0.000	0.000
45	A	83	LYS	1	0.908	0.978	40.547	0.094	0.094	0.000	0.000	0.000	0.000
46	A	84	ALA	0	0.059	0.013	38.795	0.004	0.004	0.000	0.000	0.000	0.000
47	A	85	LYS	1	0.885	0.964	32.279	0.137	0.137	0.000	0.000	0.000	0.000
48	A	86	ALA	0	0.045	0.027	34.451	0.007	0.007	0.000	0.000	0.000	0.000
49	A	87	LEU	0	0.042	0.016	30.460	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	88	GLN	0	0.037	0.014	30.161	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	89	GLU	-1	-0.865	-0.942	31.409	-0.126	-0.126	0.000	0.000	0.000	0.000
52	A	90	LYS	1	0.839	0.919	26.663	0.162	0.162	0.000	0.000	0.000	0.000
53	A	91	VAL	0	-0.023	0.005	28.986	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	92	TYR	0	-0.136	-0.075	31.469	0.012	0.012	0.000	0.000	0.000	0.000
55	A	93	ILE	0	0.040	0.021	33.797	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	94	GLU	-1	-0.903	-0.936	36.643	-0.106	-0.106	0.000	0.000	0.000	0.000
57	A	95	TYR	0	-0.003	0.006	39.454	0.001	0.001	0.000	0.000	0.000	0.000
58	A	96	ASP	-1	-0.810	-0.937	42.492	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	97	LYS	1	0.962	0.983	45.167	0.060	0.060	0.000	0.000	0.000	0.000
60	A	98	VAL	0	0.026	0.008	47.855	0.001	0.001	0.000	0.000	0.000	0.000
61	A	99	LYS	1	0.926	0.964	44.882	0.084	0.084	0.000	0.000	0.000	0.000
62	A	100	ALA	0	0.002	-0.010	45.099	0.000	0.000	0.000	0.000	0.000	0.000
63	A	101	ASP	-1	-0.964	-0.990	46.561	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	102	SER	0	-0.060	-0.032	49.576	0.001	0.001	0.000	0.000	0.000	0.000
65	A	103	TRP	0	-0.109	-0.059	46.314	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	104	ASP	-1	-0.917	-0.933	46.936	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	105	ARG	1	0.895	0.960	42.469	0.086	0.086	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.924	0.972	38.751	0.099	0.099	0.000	0.000	0.000	0.000
69	A	107	ASN	0	-0.007	-0.009	41.812	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	108	MET	0	-0.007	-0.008	38.069	0.003	0.003	0.000	0.000	0.000	0.000
71	A	109	ARG	1	0.860	0.934	31.998	0.144	0.144	0.000	0.000	0.000	0.000
72	A	110	VAL	0	0.039	0.017	31.722	0.004	0.004	0.000	0.000	0.000	0.000
73	A	111	GLU	-1	-0.907	-0.955	30.055	-0.169	-0.169	0.000	0.000	0.000	0.000
74	A	112	PHE	0	0.028	-0.002	25.992	0.007	0.007	0.000	0.000	0.000	0.000
75	A	113	ASN	0	0.035	0.003	20.018	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	114	PRO	0	0.004	0.012	20.796	0.015	0.015	0.000	0.000	0.000	0.000
77	A	115	ASN	0	0.046	0.001	16.333	0.021	0.021	0.000	0.000	0.000	0.000
78	A	116	LYS	1	0.859	0.939	19.830	0.304	0.304	0.000	0.000	0.000	0.000
79	A	117	LEU	0	-0.073	-0.034	22.615	0.025	0.025	0.000	0.000	0.000	0.000
80	A	118	THR	0	0.055	0.036	23.258	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	119	HIS	0	0.060	0.012	24.714	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	120	GLU	-1	-0.909	-0.966	26.086	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	121	GLU	-1	-0.786	-0.877	27.382	-0.152	-0.152	0.000	0.000	0.000	0.000
84	A	122	MET	0	-0.039	-0.016	23.335	0.003	0.003	0.000	0.000	0.000	0.000
85	A	123	LEU	0	0.014	-0.003	28.501	0.005	0.005	0.000	0.000	0.000	0.000
86	A	124	TRP	0	-0.021	0.002	31.213	0.005	0.005	0.000	0.000	0.000	0.000
87	A	125	LEU	0	-0.011	-0.013	30.152	0.006	0.006	0.000	0.000	0.000	0.000
88	A	126	LYS	1	0.858	0.929	31.471	0.104	0.104	0.000	0.000	0.000	0.000
89	A	127	GLN	0	-0.023	-0.003	33.469	0.006	0.006	0.000	0.000	0.000	0.000
90	A	128	ASN	0	-0.048	-0.024	36.494	0.010	0.010	0.000	0.000	0.000	0.000
91	A	129	ILE	0	-0.071	-0.033	35.713	0.002	0.002	0.000	0.000	0.000	0.000
92	A	130	ILE	0	0.010	-0.003	32.463	0.002	0.002	0.000	0.000	0.000	0.000
93	A	131	ASP	-1	-0.782	-0.887	35.931	-0.089	-0.089	0.000	0.000	0.000	0.000
94	A	132	TYR	0	-0.121	-0.052	38.045	0.007	0.007	0.000	0.000	0.000	0.000
95	A	133	MET	0	-0.116	-0.047	35.612	0.002	0.002	0.000	0.000	0.000	0.000
96	A	134	GLU	-1	-0.888	-0.926	39.618	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	135	ASP	-1	-0.965	-1.005	40.034	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	136	ASP	-1	-0.952	-0.976	35.230	-0.110	-0.110	0.000	0.000	0.000	0.000
99	A	137	GLY	0	0.051	0.024	33.027	0.001	0.001	0.000	0.000	0.000	0.000
100	A	138	PHE	0	-0.012	-0.016	27.147	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	139	THR	0	-0.005	0.005	30.379	0.003	0.003	0.000	0.000	0.000	0.000
102	A	140	ARG	1	0.777	0.867	23.549	0.267	0.267	0.000	0.000	0.000	0.000
103	A	141	LEU	0	0.044	0.025	22.098	0.007	0.007	0.000	0.000	0.000	0.000
104	A	142	ASP	-1	-0.760	-0.866	19.914	-0.321	-0.321	0.000	0.000	0.000	0.000
105	A	143	LEU	0	-0.022	0.004	16.051	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	144	ALA	0	0.003	-0.024	14.046	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	145	PHE	0	0.033	0.018	9.685	0.023	0.023	0.000	0.000	0.000	0.000
108	A	146	ASP	-1	-0.844	-0.915	8.596	-0.898	-0.898	0.000	0.000	0.000	0.000
109	A	147	PHE	0	0.019	-0.007	4.676	-0.524	-0.386	-0.001	-0.019	-0.118	0.000
110	A	148	GLU	-1	-0.929	-0.978	3.136	-1.446	-0.735	0.086	-0.159	-0.638	0.000
111	A	149	ASP	-1	-0.811	-0.874	3.410	-1.369	-0.897	0.010	-0.090	-0.392	0.000
112	A	150	ASP	-1	-0.888	-0.940	5.112	-0.387	-0.370	-0.001	-0.003	-0.012	0.000
113	A	151	LEU	0	0.024	-0.019	7.055	0.023	0.023	0.000	0.000	0.000	0.000
114	A	152	SER	0	-0.101	-0.040	9.918	0.117	0.117	0.000	0.000	0.000	0.000
115	A	153	ASP	-1	-0.969	-0.983	9.991	-0.403	-0.403	0.000	0.000	0.000	0.000
116	A	154	TYR	0	-0.072	-0.056	5.564	0.126	0.126	0.000	0.000	0.000	0.000
117	A	155	TYR	0	-0.075	-0.045	11.957	0.040	0.040	0.000	0.000	0.000	0.000
118	A	156	ALA	0	-0.014	0.002	14.413	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	157	MET	0	-0.023	-0.030	15.599	0.064	0.064	0.000	0.000	0.000	0.000
120	A	158	THR	0	0.029	0.013	18.123	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	159	ASP	-1	-0.829	-0.906	20.787	-0.172	-0.172	0.000	0.000	0.000	0.000
122	A	160	LYS	1	0.935	0.978	23.161	0.202	0.202	0.000	0.000	0.000	0.000
123	A	161	ALA	0	-0.040	-0.021	25.461	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	162	VAL	0	0.012	0.004	24.583	0.008	0.008	0.000	0.000	0.000	0.000
125	A	163	LYS	1	0.956	0.974	27.066	0.143	0.143	0.000	0.000	0.000	0.000
126	A	164	LYS	1	0.945	0.980	23.117	0.178	0.178	0.000	0.000	0.000	0.000
127	A	165	THR	0	-0.026	-0.007	24.042	0.024	0.024	0.000	0.000	0.000	0.000
128	A	166	ILE	0	-0.018	-0.010	21.442	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	167	PHE	0	-0.013	0.008	22.236	0.024	0.024	0.000	0.000	0.000	0.000
130	A	168	TYR	0	0.023	-0.002	22.069	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	169	GLY	0	0.097	0.065	22.831	0.005	0.005	0.000	0.000	0.000	0.000
132	A	170	ARG	1	0.913	0.931	23.966	0.140	0.140	0.000	0.000	0.000	0.000
133	A	171	ASN	0	-0.033	-0.029	21.094	0.024	0.024	0.000	0.000	0.000	0.000
134	A	172	GLY	0	0.041	0.047	24.978	0.009	0.009	0.000	0.000	0.000	0.000
135	A	173	LYS	1	0.955	0.982	19.075	0.150	0.150	0.000	0.000	0.000	0.000
136	A	174	PRO	0	-0.007	-0.013	18.657	0.006	0.006	0.000	0.000	0.000	0.000
137	A	175	GLU	-1	-0.906	-0.944	17.895	-0.267	-0.267	0.000	0.000	0.000	0.000
138	A	176	THR	0	0.018	0.005	16.970	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	177	LYS	1	0.885	0.951	17.266	0.364	0.364	0.000	0.000	0.000	0.000
140	A	178	TYR	0	0.029	0.014	19.028	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	179	PHE	0	-0.011	-0.017	17.191	0.041	0.041	0.000	0.000	0.000	0.000
142	A	180	GLY	0	0.020	0.008	22.339	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	181	VAL	0	-0.017	-0.025	25.683	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	182	ARG	1	0.946	0.986	22.679	0.270	0.270	0.000	0.000	0.000	0.000
145	A	183	ASP	-1	-0.976	-0.979	27.467	-0.162	-0.162	0.000	0.000	0.000	0.000
146	A	184	SER	0	-0.051	-0.054	27.862	0.007	0.007	0.000	0.000	0.000	0.000
147	A	185	ASP	-1	-0.810	-0.892	28.001	-0.175	-0.175	0.000	0.000	0.000	0.000
148	A	186	ARG	1	0.890	0.953	21.337	0.294	0.294	0.000	0.000	0.000	0.000
149	A	187	PHE	0	-0.080	-0.017	22.599	0.007	0.007	0.000	0.000	0.000	0.000
150	A	188	ILE	0	0.036	0.020	17.151	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	189	ARG	1	0.885	0.960	17.773	0.422	0.422	0.000	0.000	0.000	0.000
152	A	190	ILE	0	0.045	0.018	12.838	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	191	TYR	0	-0.043	-0.033	13.981	0.068	0.068	0.000	0.000	0.000	0.000
154	A	192	ASN	0	0.083	0.056	12.956	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	193	LYS	1	0.917	0.942	11.877	0.571	0.571	0.000	0.000	0.000	0.000
156	A	194	LYS	1	0.914	0.962	11.938	0.471	0.471	0.000	0.000	0.000	0.000
157	A	195	GLN	0	-0.084	-0.057	13.786	0.074	0.074	0.000	0.000	0.000	0.000
158	A	196	GLU	-1	-0.771	-0.882	16.591	-0.362	-0.362	0.000	0.000	0.000	0.000
159	A	197	ARG	1	0.894	0.936	14.334	0.434	0.434	0.000	0.000	0.000	0.000
160	A	198	LYS	1	0.919	0.963	17.751	0.256	0.256	0.000	0.000	0.000	0.000
161	A	199	ASP	-1	-0.974	-0.994	19.473	-0.206	-0.206	0.000	0.000	0.000	0.000
162	A	200	ASN	0	-0.068	-0.016	21.182	0.039	0.039	0.000	0.000	0.000	0.000
163	A	201	ALA	0	-0.044	-0.011	22.765	0.012	0.012	0.000	0.000	0.000	0.000
164	A	202	ASP	-1	-0.912	-0.952	18.984	-0.295	-0.295	0.000	0.000	0.000	0.000
165	A	203	VAL	0	-0.059	-0.034	18.289	0.006	0.006	0.000	0.000	0.000	0.000
166	A	204	GLU	-1	-0.946	-0.960	17.325	-0.236	-0.236	0.000	0.000	0.000	0.000
167	A	205	VAL	0	-0.033	-0.019	11.238	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	206	MET	0	-0.004	-0.008	11.155	0.025	0.025	0.000	0.000	0.000	0.000
169	A	207	SER	0	0.045	0.030	6.523	0.130	0.130	0.000	0.000	0.000	0.000
170	A	208	GLU	-1	-0.926	-0.967	8.599	-0.153	-0.153	0.000	0.000	0.000	0.000
171	A	209	HIS	0	-0.037	-0.011	7.417	0.036	0.036	0.000	0.000	0.000	0.000
172	A	210	LEU	0	0.022	0.003	7.582	-0.117	-0.117	0.000	0.000	0.000	0.000
173	A	211	TRP	0	-0.027	0.008	8.051	0.266	0.266	0.000	0.000	0.000	0.000
174	A	212	ARG	1	0.817	0.921	8.886	0.498	0.498	0.000	0.000	0.000	0.000
175	A	213	VAL	0	-0.021	-0.018	10.630	0.108	0.108	0.000	0.000	0.000	0.000
176	A	214	GLU	-1	-0.868	-0.942	13.097	-0.463	-0.463	0.000	0.000	0.000	0.000
177	A	215	ILE	0	-0.040	-0.030	15.932	0.042	0.042	0.000	0.000	0.000	0.000
178	A	216	GLU	-1	-0.873	-0.953	18.725	-0.281	-0.281	0.000	0.000	0.000	0.000
179	A	217	LEU	0	-0.016	-0.012	21.178	0.019	0.019	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.897	0.943	24.420	0.234	0.234	0.000	0.000	0.000	0.000
181	A	219	ARG	1	0.852	0.915	28.104	0.142	0.142	0.000	0.000	0.000	0.000
182	A	220	ASP	-1	-0.800	-0.908	30.660	-0.148	-0.148	0.000	0.000	0.000	0.000
183	A	221	MET	0	-0.053	-0.029	24.476	0.002	0.002	0.000	0.000	0.000	0.000
184	A	222	VAL	0	-0.050	-0.003	25.634	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	223	ASP	-1	-0.889	-0.949	25.555	-0.166	-0.166	0.000	0.000	0.000	0.000
186	A	224	TYR	0	-0.047	-0.022	24.863	0.010	0.010	0.000	0.000	0.000	0.000
187	A	225	TRP	0	-0.023	-0.016	18.555	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	226	ASN	0	0.014	0.008	19.718	-0.044	-0.044	0.000	0.000	0.000	0.000
189	A	227	ASP	-1	-1.008	-1.015	19.196	-0.229	-0.229	0.000	0.000	0.000	0.000
190	A	228	CYS	0	0.000	0.035	19.564	0.007	0.007	0.000	0.000	0.000	0.000
191	A	229	PHE	0	-0.040	-0.032	13.583	0.007	0.007	0.000	0.000	0.000	0.000
192	A	230	ASN	0	0.031	-0.003	17.037	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	231	ASP	-1	-0.903	-0.958	18.937	-0.265	-0.265	0.000	0.000	0.000	0.000
194	A	232	LEU	0	0.002	0.008	14.524	0.028	0.028	0.000	0.000	0.000	0.000
195	A	233	HIS	1	0.819	0.925	14.580	0.285	0.285	0.000	0.000	0.000	0.000
196	A	234	ILE	0	-0.006	0.004	10.381	0.053	0.053	0.000	0.000	0.000	0.000
197	A	235	LEU	0	0.012	0.017	10.978	-0.056	-0.056	0.000	0.000	0.000	0.000
198	A	236	LYS	1	1.029	1.018	8.168	0.155	0.155	0.000	0.000	0.000	0.000
199	A	237	PRO	0	-0.020	-0.007	12.585	0.066	0.066	0.000	0.000	0.000	0.000
200	A	238	ASP	-1	-0.807	-0.924	16.189	0.064	0.064	0.000	0.000	0.000	0.000
201	A	239	TRP	0	0.016	-0.006	18.465	0.010	0.010	0.000	0.000	0.000	0.000
202	A	240	SER	0	-0.015	-0.009	21.466	0.002	0.002	0.000	0.000	0.000	0.000
203	A	241	SER	0	-0.017	-0.003	20.394	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	242	LEU	0	-0.027	0.001	23.097	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	243	GLU	-1	-0.882	-0.943	25.554	0.045	0.045	0.000	0.000	0.000	0.000
206	A	244	LYS	1	0.895	0.957	28.856	0.000	0.000	0.000	0.000	0.000	0.000
207	A	245	VAL	0	0.110	0.022	29.115	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	246	LYS	1	0.917	0.940	30.290	0.012	0.012	0.000	0.000	0.000	0.000
209	A	247	ASP	-1	-0.893	-0.942	27.560	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	248	GLN	0	-0.007	0.008	25.518	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	249	ALA	0	-0.038	-0.002	25.905	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	250	MET	0	-0.009	-0.012	27.269	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	251	ILE	0	0.047	0.009	21.738	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	252	TYR	0	0.029	0.035	22.966	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	253	MET	0	0.019	0.004	23.952	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	254	LEU	0	-0.057	-0.023	23.918	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	255	ILE	0	-0.058	-0.037	18.648	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	256	HIS	0	-0.083	-0.035	20.671	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	257	GLU	-1	-0.938	-0.956	23.192	-0.111	-0.111	0.000	0.000	0.000	0.000
220	A	258	GLU	-1	-0.765	-0.870	22.408	-0.201	-0.201	0.000	0.000	0.000	0.000
221	A	259	SER	0	-0.047	-0.039	25.228	0.007	0.007	0.000	0.000	0.000	0.000
222	A	260	THR	0	-0.057	-0.035	27.328	0.011	0.011	0.000	0.000	0.000	0.000
223	A	261	TRP	0	0.071	0.029	22.453	0.019	0.019	0.000	0.000	0.000	0.000
224	A	262	GLY	0	-0.095	-0.051	28.449	0.006	0.006	0.000	0.000	0.000	0.000
225	A	263	LYS	1	0.936	0.977	31.626	0.087	0.087	0.000	0.000	0.000	0.000
226	A	264	LEU	0	-0.019	0.010	28.800	0.008	0.008	0.000	0.000	0.000	0.000
227	A	265	GLU	-1	-0.847	-0.937	32.841	-0.065	-0.065	0.000	0.000	0.000	0.000
228	A	266	ARG	1	0.936	0.957	32.339	0.084	0.084	0.000	0.000	0.000	0.000
229	A	267	ARG	1	0.968	0.968	31.681	0.039	0.039	0.000	0.000	0.000	0.000
230	A	268	THR	0	0.018	0.013	31.112	0.002	0.002	0.000	0.000	0.000	0.000
231	A	269	LYS	1	0.943	0.980	27.916	0.108	0.108	0.000	0.000	0.000	0.000
232	A	270	ASN	0	0.016	0.003	26.800	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	271	LYS	1	1.005	1.032	26.509	0.033	0.033	0.000	0.000	0.000	0.000
234	A	272	TYR	0	0.022	-0.003	25.385	0.005	0.005	0.000	0.000	0.000	0.000
235	A	273	ARG	1	0.880	0.962	22.614	0.140	0.140	0.000	0.000	0.000	0.000
236	A	274	GLU	-1	-0.937	-0.973	21.769	-0.052	-0.052	0.000	0.000	0.000	0.000
237	A	275	MET	0	-0.053	-0.015	21.908	0.003	0.003	0.000	0.000	0.000	0.000
238	A	276	LEU	0	0.012	-0.005	18.787	0.008	0.008	0.000	0.000	0.000	0.000
239	A	277	LYS	1	0.858	0.922	17.192	0.173	0.173	0.000	0.000	0.000	0.000
240	A	278	SER	0	-0.054	-0.040	17.308	0.015	0.015	0.000	0.000	0.000	0.000
241	A	279	ILE	0	-0.037	0.016	18.231	0.021	0.021	0.000	0.000	0.000	0.000
242	A	280	SER	0	-0.034	-0.020	13.656	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	281	GLU	-1	-0.939	-0.954	11.861	0.423	0.423	0.000	0.000	0.000	0.000
244	A	282	ILE	0	-0.021	-0.003	7.236	0.008	0.008	0.000	0.000	0.000	0.000
245	A	283	ASP	-1	-0.760	-0.913	9.610	-0.514	-0.514	0.000	0.000	0.000	0.000
246	A	284	LEU	0	0.026	0.012	5.406	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	285	THR	0	-0.033	-0.052	8.436	-0.146	-0.146	0.000	0.000	0.000	0.000
248	A	286	ASP	-1	-0.892	-0.955	9.590	-0.302	-0.302	0.000	0.000	0.000	0.000
249	A	287	LEU	0	0.002	0.000	3.540	-0.147	0.123	0.004	-0.072	-0.203	0.000
250	A	288	MET	0	-0.042	0.014	7.623	0.004	0.004	0.000	0.000	0.000	0.000
251	A	289	LYS	1	0.917	0.958	10.133	0.458	0.458	0.000	0.000	0.000	0.000
252	A	290	LEU	0	-0.006	0.021	8.300	0.115	0.115	0.000	0.000	0.000	0.000
253	A	291	THR	0	0.074	0.019	7.614	0.129	0.129	0.000	0.000	0.000	0.000
254	A	292	LEU	0	-0.049	-0.005	10.454	0.117	0.117	0.000	0.000	0.000	0.000
255	A	293	LYS	1	0.875	0.932	13.944	0.311	0.311	0.000	0.000	0.000	0.000
256	A	294	GLU	-1	-0.936	-0.969	10.005	-0.119	-0.119	0.000	0.000	0.000	0.000
257	A	295	ASN	0	-0.032	-0.027	11.556	0.058	0.058	0.000	0.000	0.000	0.000
258	A	296	GLU	-1	-0.911	-0.946	15.447	-0.194	-0.194	0.000	0.000	0.000	0.000
259	A	297	LYS	1	0.965	0.962	18.466	0.107	0.107	0.000	0.000	0.000	0.000
260	A	298	GLN	0	0.037	0.011	16.746	0.013	0.013	0.000	0.000	0.000	0.000
261	A	299	LEU	0	0.022	0.032	15.367	0.017	0.017	0.000	0.000	0.000	0.000
262	A	300	GLN	0	0.031	0.003	19.586	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	301	LYS	1	0.894	0.952	22.712	0.121	0.121	0.000	0.000	0.000	0.000
264	A	302	GLN	0	-0.012	-0.015	18.999	0.007	0.007	0.000	0.000	0.000	0.000
265	A	303	ILE	0	0.006	0.016	22.682	0.004	0.004	0.000	0.000	0.000	0.000
266	A	304	GLU	-1	-0.889	-0.954	25.283	-0.114	-0.114	0.000	0.000	0.000	0.000
267	A	305	PHE	0	-0.105	-0.056	26.659	0.015	0.015	0.000	0.000	0.000	0.000
268	A	306	TRP	0	-0.001	-0.031	25.347	0.014	0.014	0.000	0.000	0.000	0.000
269	A	307	GLN	0	0.037	0.027	30.028	0.005	0.005	0.000	0.000	0.000	0.000
270	A	308	ARG	1	0.931	0.995	31.152	0.106	0.106	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:PRO)