FMO DATABASE

FMODB ID: 4J69N

Calculation Name: 3PTW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PTW

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-22

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4640645.863034
FMO2-HF: Nuclear repulsion	4518693.841695
FMO2-HF: Total energy	-121952.021339
FMO2-MP2: Total energy	-122304.123782

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-11.476	-5.591	4.497	-4.632	-5.749	-0.042

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.009

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	4	LEU	0	0.074	0.045	3.870	-1.791	-0.165	-0.004	-0.836	-0.786	0.002
4	A	5	GLY	0	0.029	0.036	5.575	-0.389	-0.389	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.049	-0.024	7.269	0.335	0.335	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.007	-0.007	10.858	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.003	0.010	13.592	0.061	0.061	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.017	0.018	17.006	0.007	0.007	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.041	0.007	20.351	0.012	0.012	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.012	-0.004	22.975	0.014	0.014	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.042	-0.022	26.275	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.044	-0.015	24.674	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.047	0.004	26.629	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.082	-0.072	26.620	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.037	0.019	31.403	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.000	-0.002	33.025	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.031	0.021	27.481	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.032	0.000	26.970	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.872	0.941	27.994	0.094	0.094	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.818	-0.919	28.444	-0.132	-0.132	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.038	0.012	21.887	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.039	-0.004	27.210	0.011	0.011	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.855	-0.939	29.961	-0.077	-0.077	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.125	-0.068	28.618	0.015	0.015	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.005	0.010	24.848	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.905	-0.954	27.671	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.800	-0.919	23.211	-0.079	-0.079	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.040	-0.049	24.262	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.861	0.936	26.535	0.064	0.064	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.959	-0.979	28.354	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.031	-0.013	24.218	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.024	-0.008	27.491	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.844	0.908	30.330	0.068	0.068	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.908	0.961	24.951	0.080	0.080	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.019	-0.015	29.075	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.011	-0.002	30.852	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.945	-0.969	34.162	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.071	-0.023	31.749	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.076	-0.061	31.509	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.014	0.016	35.030	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.058	-0.045	36.406	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.825	-0.912	36.591	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.009	-0.006	30.870	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.818	-0.892	33.476	-0.081	-0.081	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.816	-0.895	34.671	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.045	-0.017	33.427	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	CYS	0	-0.035	-0.012	30.849	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.045	-0.025	30.651	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.050	-0.046	34.858	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.847	-0.909	36.404	-0.105	-0.105	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.001	0.006	38.318	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.954	-0.980	41.134	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.048	-0.004	40.022	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.048	-0.056	37.149	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.055	0.044	31.853	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.036	0.002	33.072	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.897	0.953	34.947	0.098	0.098	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.054	0.041	31.922	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.883	-0.946	31.954	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.016	-0.018	33.098	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.023	-0.042	28.968	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.021	0.011	27.697	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.034	0.018	27.076	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.035	0.034	28.472	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.001	-0.008	23.531	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.035	-0.003	22.421	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.017	0.004	23.463	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.010	0.001	24.237	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.010	-0.037	19.831	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	MET	0	0.006	0.027	20.124	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.020	0.026	21.519	0.007	0.007	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.031	0.029	19.182	0.010	0.010	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.016	0.006	15.031	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.008	-0.023	17.979	0.011	0.011	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.009	0.010	20.325	0.019	0.019	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.037	-0.034	15.929	0.011	0.011	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.944	-0.963	15.611	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.927	0.970	16.879	0.077	0.077	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.071	-0.035	18.283	0.028	0.028	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.019	-0.003	14.934	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.034	-0.001	12.315	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.968	0.971	9.798	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.006	-0.031	6.701	0.011	0.011	0.000	0.000	0.000	0.000
84	A	85	HIS	0	0.005	0.009	4.516	0.139	0.266	-0.001	-0.015	-0.111	0.000
85	A	86	ILE	0	0.034	0.028	2.662	-0.499	0.013	0.283	-0.247	-0.547	-0.001
86	A	87	SER	0	-0.021	-0.005	6.879	-0.136	-0.136	0.000	0.000	0.000	0.000
87	A	88	CYS	0	0.029	0.018	10.180	0.091	0.091	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.075	0.036	13.270	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.041	0.003	16.690	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.010	-0.007	19.641	0.038	0.038	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.030	0.003	21.506	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.044	0.018	19.058	0.012	0.012	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.793	-0.875	17.272	-0.373	-0.373	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.050	0.003	18.079	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.011	-0.008	18.077	0.016	0.016	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.036	0.029	13.917	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.013	0.009	15.258	0.020	0.020	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.032	0.007	17.433	0.035	0.035	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.040	-0.016	10.869	0.085	0.085	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.060	-0.031	14.188	0.045	0.045	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.027	-0.001	15.057	0.056	0.056	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.004	0.008	18.108	0.023	0.023	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.003	0.014	19.801	0.014	0.014	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.054	0.026	21.646	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.045	0.009	23.489	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.769	-0.892	24.651	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.919	-0.965	26.807	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.012	0.001	24.799	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.035	-0.019	25.648	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.901	0.940	28.035	0.076	0.076	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.027	0.007	26.139	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.023	-0.002	25.067	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.928	0.997	28.456	0.092	0.092	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.866	0.937	31.919	0.086	0.086	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.922	0.969	25.029	0.201	0.201	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.007	0.000	30.992	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.902	0.954	31.888	0.093	0.093	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.009	0.000	33.109	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.020	-0.014	28.138	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.035	-0.022	33.535	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.955	-0.983	36.139	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.072	-0.008	36.349	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.022	-0.009	37.753	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.016	0.015	40.158	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.909	-0.973	42.055	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.018	-0.011	42.342	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.021	0.012	42.027	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.032	0.020	39.017	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.027	-0.015	36.941	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.015	-0.009	29.070	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.003	0.001	33.355	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.007	0.016	30.683	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.030	0.012	30.271	0.014	0.014	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.060	-0.048	29.378	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.879	0.927	29.562	0.165	0.165	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.043	0.039	29.631	0.014	0.014	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.000	0.002	27.086	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.056	0.003	24.289	0.010	0.010	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.838	-0.914	26.570	-0.186	-0.186	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.010	-0.005	29.978	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.030	-0.018	30.096	0.009	0.009	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.869	-0.931	30.072	-0.154	-0.154	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.924	-0.964	32.858	-0.090	-0.090	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.051	-0.027	35.225	0.007	0.007	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.006	-0.008	32.031	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.918	-0.951	36.282	-0.084	-0.084	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.891	0.952	38.561	0.099	0.099	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.054	-0.043	39.164	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.023	0.010	38.486	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.071	-0.020	41.057	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.073	-0.039	43.792	0.006	0.006	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.016	0.012	42.959	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.024	-0.033	36.959	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.009	-0.001	35.479	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.813	-0.897	31.961	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.029	0.009	28.958	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.004	0.002	28.153	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.039	-0.036	23.894	0.006	0.006	0.000	0.000	0.000	0.000
159	A	160	TYR	0	0.075	0.046	22.051	0.020	0.020	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.029	0.011	20.597	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.019	0.002	19.625	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.067	0.040	20.031	0.034	0.034	0.000	0.000	0.000	0.000
163	A	164	GLY	0	-0.045	-0.014	23.121	0.010	0.010	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.049	-0.047	24.297	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.074	0.048	24.662	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.062	-0.021	26.976	0.011	0.011	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.043	0.035	28.931	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.044	-0.038	31.670	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.088	0.028	33.664	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.837	-0.927	36.818	-0.086	-0.086	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.057	-0.029	39.693	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.027	0.016	41.728	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.026	0.027	40.774	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.042	-0.036	36.000	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.961	-0.982	39.698	-0.096	-0.096	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.918	0.968	42.635	0.079	0.079	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.057	0.045	37.573	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.072	-0.042	38.338	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.970	-0.977	39.833	-0.082	-0.082	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.015	0.000	40.216	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.033	-0.015	35.361	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.919	0.948	38.281	0.092	0.092	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.997	-0.990	40.731	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.014	0.006	36.955	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.039	-0.012	37.941	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.001	0.007	34.960	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.851	0.915	34.400	0.151	0.151	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.081	0.043	34.369	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.086	-0.040	32.942	0.007	0.007	0.000	0.000	0.000	0.000
190	A	191	LYS	1	1.028	1.020	35.065	0.098	0.098	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.026	-0.014	30.609	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.025	-0.010	33.944	0.007	0.007	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.013	-0.007	32.285	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.015	-0.018	35.766	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.050	0.026	34.716	0.006	0.006	0.000	0.000	0.000	0.000
196	A	197	PRO	0	-0.012	0.013	34.232	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.018	-0.024	29.398	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	HIS	0	-0.027	-0.021	25.199	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	200	CYS	0	0.009	0.054	29.200	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.020	-0.033	32.136	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	MET	0	-0.003	-0.007	34.384	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.029	-0.014	31.602	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.007	0.016	33.956	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.021	0.004	35.339	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.020	-0.015	33.278	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.027	-0.006	31.178	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.832	-0.908	32.292	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.960	0.985	35.062	0.080	0.080	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.029	-0.014	27.533	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.923	-0.957	30.748	-0.081	-0.081	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.932	-0.962	31.775	-0.062	-0.062	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-1.015	-1.030	32.228	-0.070	-0.070	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.038	-0.025	26.170	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	ASN	0	0.029	0.009	29.752	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.853	0.945	31.927	0.065	0.065	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.050	-0.010	27.111	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.021	-0.002	27.860	0.004	0.004	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.009	-0.007	22.701	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.076	-0.035	21.559	0.025	0.025	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.953	0.962	15.785	-0.136	-0.136	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.040	0.020	14.638	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.098	-0.041	13.356	0.122	0.122	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.001	-0.011	9.550	-0.071	-0.071	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.005	-0.001	6.151	0.048	0.048	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.012	0.005	9.611	-0.190	-0.190	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.064	-0.023	8.489	0.107	0.107	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.015	0.021	13.026	0.046	0.046	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.038	-0.008	16.754	0.032	0.032	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.027	0.000	18.920	0.010	0.010	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.827	0.899	16.804	0.234	0.234	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.008	0.009	17.010	0.014	0.014	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.935	-0.982	13.462	-0.350	-0.350	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.015	0.003	10.883	0.010	0.010	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.055	-0.051	12.957	0.078	0.078	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.056	-0.037	14.243	0.009	0.009	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-1.002	-1.019	16.499	0.060	0.060	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.907	-0.946	18.555	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.839	-0.883	18.538	-0.167	-0.167	0.000	0.000	0.000	0.000
239	A	240	ASN	0	0.021	0.002	21.477	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.032	0.000	19.899	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	242	ILE	0	0.047	0.022	22.584	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.898	-0.947	25.857	-0.119	-0.119	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.019	0.005	19.583	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.044	-0.021	21.330	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.038	-0.016	24.333	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.043	-0.047	25.380	0.003	0.003	0.000	0.000	0.000	0.000
247	A	248	GLN	0	0.012	0.007	20.710	0.025	0.025	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.027	-0.015	24.924	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.846	0.913	28.022	0.119	0.119	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.917	0.974	26.080	0.152	0.152	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.018	0.009	24.719	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.019	-0.005	20.394	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.013	-0.006	19.076	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	255	PHE	0	0.027	0.001	15.643	-0.051	-0.051	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.022	-0.024	15.950	-0.077	-0.077	0.000	0.000	0.000	0.000
256	A	257	ASN	0	0.036	0.016	15.414	-0.062	-0.062	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.755	-0.877	13.379	-0.634	-0.634	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.048	-0.029	11.428	-0.198	-0.198	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.928	-0.973	10.502	-0.796	-0.796	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.901	0.937	10.192	0.434	0.434	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.050	0.014	7.121	-0.175	-0.175	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.022	-0.024	5.679	-0.950	-0.950	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.891	-0.926	6.338	-0.871	-0.871	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.093	-0.051	4.741	0.424	0.546	-0.001	-0.030	-0.091	0.000
265	A	266	GLY	0	-0.017	-0.014	2.310	-6.177	-3.988	2.045	-2.091	-2.143	-0.025
266	A	267	VAL	0	-0.069	0.001	2.543	-1.787	-0.676	2.176	-1.395	-1.892	-0.018
267	A	268	ASP	-1	-0.839	-0.929	4.483	-0.168	0.030	-0.001	-0.018	-0.179	0.000
268	A	269	THR	0	-0.075	-0.059	6.533	0.912	0.912	0.000	0.000	0.000	0.000
269	A	270	PHE	0	0.040	0.008	8.249	-0.346	-0.346	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.007	0.000	10.587	0.228	0.228	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.775	-0.888	12.934	-0.480	-0.480	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.001	-0.010	14.040	0.056	0.056	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.051	0.013	17.459	0.005	0.005	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.043	-0.007	21.118	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	276	GLY	0	-0.010	-0.012	23.047	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.863	0.930	20.998	0.239	0.239	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.007	0.004	21.338	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.001	-0.004	16.743	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	280	SER	0	0.016	-0.009	16.750	-0.064	-0.064	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.089	-0.044	17.812	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	282	PHE	0	-0.028	-0.017	18.554	0.029	0.029	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.094	0.050	12.940	0.013	0.013	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.919	0.957	15.968	0.397	0.397	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.850	0.929	17.785	0.341	0.341	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.014	0.029	14.707	0.041	0.041	0.000	0.000	0.000	0.000
286	A	287	ASN	0	0.026	0.006	12.527	0.040	0.040	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.934	0.959	15.233	0.279	0.279	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.049	-0.023	13.128	0.092	0.092	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.007	0.030	9.415	0.040	0.040	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.023	-0.010	10.555	0.208	0.208	0.000	0.000	0.000	0.000
291	A	292	VAL	0	-0.039	-0.007	11.699	-0.152	-0.152	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.093	-0.049	13.464	0.125	0.125	0.000	0.000	0.000	0.000
293	A	294	ASN	0	-0.029	-0.014	15.673	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	295	VAL	0	0.006	0.004	17.202	0.035	0.035	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.766	-0.871	19.730	-0.254	-0.254	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.866	-0.921	23.025	-0.180	-0.180	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.057	0.016	24.142	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	299	LYS	1	0.944	0.977	25.204	0.171	0.171	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.074	-0.041	21.494	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.060	0.040	19.848	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.858	-0.927	20.359	-0.135	-0.135	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.871	0.934	20.228	0.264	0.264	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.012	-0.019	15.544	-0.025	-0.025	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.017	-0.001	16.442	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.057	-0.025	17.333	0.033	0.033	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.952	0.980	13.918	0.312	0.312	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.001	-0.022	11.133	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	ARG	1	1.016	0.995	13.238	0.136	0.136	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.972	-0.965	15.737	-0.111	-0.111	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.076	-0.047	9.908	0.021	0.021	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.945	-0.956	11.316	0.150	0.150	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.028	0.019	12.439	0.056	0.056	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.080	-0.050	12.929	0.018	0.018	0.000	0.000	0.000	0.000
314	A	315	ALA	0	-0.054	-0.011	10.309	0.050	0.050	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.954	-0.957	11.861	0.342	0.342	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.106	-0.051	14.641	-0.053	-0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)