FMO DATABASE

FMODB ID: K9Z43

Calculation Name: 5FD4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FD4

Chain ID: A

ChEMBL ID:

UniProt ID: A4VSD6

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4791468.275339
FMO2-HF: Nuclear repulsion	4663142.832998
FMO2-HF: Total energy	-128325.442341
FMO2-MP2: Total energy	-128700.727197

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:-4:PRO)

Summations of interaction energy for fragment #1(A:-4: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.
-1.386	0.205	3.202	-1.852	-2.941	-0.002

Interaction energy analysis for fragmet #1(A:-4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.045

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	-2	GLY	0	0.064	0.018	3.842	-1.436	-0.030	-0.014	-0.684	-0.708	0.002
4	A	-1	SER	0	0.001	-0.009	6.735	0.123	0.123	0.000	0.000	0.000	0.000
5	A	0	HIS	0	-0.071	-0.043	3.443	1.038	1.444	0.012	-0.062	-0.356	0.000
6	A	1	MET	0	-0.014	-0.001	2.216	-0.172	-0.544	3.205	-1.067	-1.766	-0.004
7	A	2	GLU	-1	-0.977	-0.972	6.052	0.160	0.160	0.000	0.000	0.000	0.000
8	A	3	VAL	0	-0.063	-0.009	7.702	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	4	TRP	0	-0.050	-0.031	10.374	0.089	0.089	0.000	0.000	0.000	0.000
10	A	5	PHE	0	-0.003	0.001	11.718	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.052	-0.036	12.453	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	7	ASN	0	0.008	0.003	14.245	0.016	0.016	0.000	0.000	0.000	0.000
13	A	8	ASP	-1	-0.798	-0.921	17.417	-0.197	-0.197	0.000	0.000	0.000	0.000
14	A	9	LYS	1	0.944	0.972	19.604	0.120	0.120	0.000	0.000	0.000	0.000
15	A	10	GLU	-1	-0.797	-0.897	16.499	-0.205	-0.205	0.000	0.000	0.000	0.000
16	A	11	PHE	0	0.007	0.007	12.103	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	12	GLY	0	0.056	0.038	16.023	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	13	GLN	0	-0.074	-0.059	18.728	0.000	0.000	0.000	0.000	0.000	0.000
19	A	14	ARG	1	0.884	0.951	8.765	0.875	0.875	0.000	0.000	0.000	0.000
20	A	15	VAL	0	0.008	0.001	15.792	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	16	ARG	1	0.839	0.905	17.067	0.190	0.190	0.000	0.000	0.000	0.000
22	A	17	GLN	0	-0.013	-0.004	15.383	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	18	LEU	0	0.001	0.008	12.643	0.010	0.010	0.000	0.000	0.000	0.000
24	A	19	ARG	1	0.824	0.909	17.050	0.222	0.222	0.000	0.000	0.000	0.000
25	A	20	GLU	-1	-0.836	-0.907	20.089	-0.169	-0.169	0.000	0.000	0.000	0.000
26	A	21	SER	0	-0.074	-0.051	18.723	0.006	0.006	0.000	0.000	0.000	0.000
27	A	22	ALA	0	0.004	0.014	19.147	0.004	0.004	0.000	0.000	0.000	0.000
28	A	23	SER	0	-0.070	-0.043	21.159	0.017	0.017	0.000	0.000	0.000	0.000
29	A	24	MET	0	0.004	0.034	20.555	0.019	0.019	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.023	-0.029	24.943	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	26	ARG	1	0.889	0.921	25.422	0.152	0.152	0.000	0.000	0.000	0.000
32	A	27	GLU	-1	-0.836	-0.916	26.756	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	28	GLN	0	-0.017	-0.014	27.123	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	29	PHE	0	-0.028	-0.006	18.591	0.001	0.001	0.000	0.000	0.000	0.000
35	A	30	CYS	0	-0.019	-0.001	24.224	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	31	ASP	-1	-0.845	-0.885	25.870	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	32	ASP	-1	-0.826	-0.912	28.215	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	33	GLU	-1	-0.883	-0.943	28.001	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	34	LEU	0	-0.038	0.000	28.398	0.006	0.006	0.000	0.000	0.000	0.000
40	A	35	GLU	-1	-0.925	-0.973	22.512	-0.160	-0.160	0.000	0.000	0.000	0.000
41	A	36	LEU	0	-0.013	-0.013	21.152	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	37	SER	0	0.051	0.006	24.756	0.000	0.000	0.000	0.000	0.000	0.000
43	A	38	VAL	0	0.045	-0.002	26.548	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	39	ARG	1	0.925	0.970	27.869	0.079	0.079	0.000	0.000	0.000	0.000
45	A	40	GLN	0	0.067	0.026	25.375	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	41	LEU	0	0.009	0.015	21.587	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	42	THR	0	-0.080	-0.054	23.765	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	43	ARG	1	0.872	0.923	25.748	0.102	0.102	0.000	0.000	0.000	0.000
49	A	44	ILE	0	0.024	0.027	19.611	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	45	GLU	-1	-0.825	-0.887	21.212	-0.211	-0.211	0.000	0.000	0.000	0.000
51	A	46	ALA	0	-0.089	-0.048	22.250	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	47	GLY	0	-0.001	0.003	22.136	0.008	0.008	0.000	0.000	0.000	0.000
53	A	48	ALA	0	-0.093	-0.036	23.135	0.011	0.011	0.000	0.000	0.000	0.000
54	A	49	SER	0	-0.049	-0.028	24.090	0.009	0.009	0.000	0.000	0.000	0.000
55	A	50	LYS	1	0.890	0.964	18.469	0.095	0.095	0.000	0.000	0.000	0.000
56	A	51	PRO	0	-0.003	0.002	17.281	0.017	0.017	0.000	0.000	0.000	0.000
57	A	52	THR	0	0.049	0.016	18.856	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	53	PHE	0	0.041	0.005	14.104	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	54	SER	0	0.010	-0.004	17.071	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	55	LYS	1	0.909	0.961	19.521	0.130	0.130	0.000	0.000	0.000	0.000
61	A	56	ILE	0	-0.039	-0.007	13.033	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	57	GLN	0	0.017	0.000	14.171	-0.089	-0.089	0.000	0.000	0.000	0.000
63	A	58	TYR	0	-0.034	-0.006	15.790	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.005	-0.015	15.786	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	60	ALA	0	-0.006	-0.003	12.185	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	61	THR	0	0.000	-0.012	14.086	0.000	0.000	0.000	0.000	0.000	0.000
67	A	62	ARG	1	0.736	0.871	16.241	0.207	0.207	0.000	0.000	0.000	0.000
68	A	63	LEU	0	-0.035	-0.024	14.874	0.025	0.025	0.000	0.000	0.000	0.000
69	A	64	GLY	0	-0.036	-0.011	15.312	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	65	MET	0	-0.070	-0.009	9.547	0.001	0.001	0.000	0.000	0.000	0.000
71	A	66	GLY	0	0.017	0.007	8.970	0.075	0.075	0.000	0.000	0.000	0.000
72	A	67	LEU	0	0.011	-0.009	9.457	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	68	TYR	0	-0.028	-0.028	5.046	0.090	0.090	0.000	0.000	0.000	0.000
74	A	69	GLU	-1	-0.878	-0.928	5.294	-1.481	-1.481	0.000	0.000	0.000	0.000
75	A	70	LEU	0	0.011	0.019	6.251	0.052	0.052	0.000	0.000	0.000	0.000
76	A	71	MET	0	0.019	0.004	8.874	0.066	0.066	0.000	0.000	0.000	0.000
77	A	72	PRO	0	0.038	0.028	4.452	0.028	0.179	-0.001	-0.039	-0.111	0.000
78	A	73	ASP	-1	-0.842	-0.925	6.056	-0.316	-0.316	0.000	0.000	0.000	0.000
79	A	74	TYR	0	0.025	0.013	8.738	0.213	0.213	0.000	0.000	0.000	0.000
80	A	75	VAL	0	0.005	0.005	9.949	0.094	0.094	0.000	0.000	0.000	0.000
81	A	76	SER	0	0.003	0.011	12.689	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	77	LEU	0	0.001	-0.007	15.581	0.022	0.022	0.000	0.000	0.000	0.000
83	A	78	PRO	0	0.049	0.021	19.138	0.018	0.018	0.000	0.000	0.000	0.000
84	A	79	GLU	-1	-0.915	-0.960	19.708	0.111	0.111	0.000	0.000	0.000	0.000
85	A	80	ARG	1	0.783	0.866	22.106	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	81	TYR	0	0.038	-0.017	23.512	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	82	SER	0	0.003	-0.005	22.376	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	83	LYS	1	0.815	0.889	25.269	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	84	LEU	0	-0.006	0.010	27.845	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	85	LYS	1	0.854	0.911	26.756	0.042	0.042	0.000	0.000	0.000	0.000
91	A	86	PHE	0	-0.041	-0.028	29.029	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	87	ASP	-1	-0.832	-0.903	30.868	0.022	0.022	0.000	0.000	0.000	0.000
93	A	88	VAL	0	0.011	0.006	33.377	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.052	-0.026	31.625	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	90	ARG	1	0.805	0.919	34.292	0.000	0.000	0.000	0.000	0.000	0.000
96	A	91	THR	0	-0.011	-0.003	36.907	0.003	0.003	0.000	0.000	0.000	0.000
97	A	92	PRO	0	-0.061	-0.019	39.600	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	93	THR	0	0.039	0.004	42.648	0.001	0.001	0.000	0.000	0.000	0.000
99	A	94	TYR	0	-0.071	-0.060	45.097	0.001	0.001	0.000	0.000	0.000	0.000
100	A	95	GLY	0	-0.006	-0.013	48.630	0.000	0.000	0.000	0.000	0.000	0.000
101	A	96	ASN	0	-0.034	-0.008	46.096	0.002	0.002	0.000	0.000	0.000	0.000
102	A	97	GLU	-1	-0.921	-0.963	47.161	0.004	0.004	0.000	0.000	0.000	0.000
103	A	98	ASP	-1	-0.870	-0.937	45.870	0.014	0.014	0.000	0.000	0.000	0.000
104	A	99	LEU	0	0.012	-0.005	42.255	0.001	0.001	0.000	0.000	0.000	0.000
105	A	100	ALA	0	0.002	-0.010	41.882	0.000	0.000	0.000	0.000	0.000	0.000
106	A	101	GLU	-1	-0.871	-0.905	42.970	0.010	0.010	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.754	0.855	39.310	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	103	ARG	1	0.818	0.898	38.060	0.008	0.008	0.000	0.000	0.000	0.000
109	A	104	ASP	-1	-0.757	-0.876	37.418	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	105	ALA	0	0.006	0.025	38.146	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	106	MET	0	-0.026	-0.016	33.719	0.000	0.000	0.000	0.000	0.000	0.000
112	A	107	MET	0	-0.014	-0.004	33.300	0.000	0.000	0.000	0.000	0.000	0.000
113	A	108	THR	0	-0.044	-0.019	33.856	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	109	GLU	-1	-0.736	-0.829	30.473	0.033	0.033	0.000	0.000	0.000	0.000
115	A	110	ILE	0	-0.042	-0.028	28.729	0.000	0.000	0.000	0.000	0.000	0.000
116	A	111	TYR	0	-0.087	-0.073	29.318	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	112	ASP	-1	-0.931	-0.954	30.990	0.004	0.004	0.000	0.000	0.000	0.000
118	A	113	ASP	-1	-0.895	-0.934	27.011	0.033	0.033	0.000	0.000	0.000	0.000
119	A	114	TYR	0	-0.110	-0.090	23.652	0.003	0.003	0.000	0.000	0.000	0.000
120	A	115	TYR	0	-0.053	-0.046	24.982	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	116	ASP	-1	-0.821	-0.924	26.562	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	117	GLU	-1	-0.909	-0.940	21.327	-0.083	-0.083	0.000	0.000	0.000	0.000
123	A	118	LEU	0	-0.062	-0.002	21.394	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	119	PRO	0	-0.009	-0.013	20.618	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	120	GLU	-1	-0.736	-0.851	22.538	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	121	GLU	-1	-0.859	-0.945	25.008	-0.102	-0.102	0.000	0.000	0.000	0.000
127	A	122	GLU	-1	-0.756	-0.836	24.025	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	123	LYS	1	0.792	0.910	25.462	0.076	0.076	0.000	0.000	0.000	0.000
129	A	124	ILE	0	0.031	0.021	28.625	0.007	0.007	0.000	0.000	0.000	0.000
130	A	125	ALA	0	-0.021	-0.013	29.181	0.006	0.006	0.000	0.000	0.000	0.000
131	A	126	ILE	0	0.007	0.003	29.161	0.006	0.006	0.000	0.000	0.000	0.000
132	A	127	ASP	-1	-0.784	-0.856	31.845	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	128	ALA	0	-0.061	-0.050	34.187	0.004	0.004	0.000	0.000	0.000	0.000
134	A	129	ILE	0	-0.081	-0.022	32.754	0.003	0.003	0.000	0.000	0.000	0.000
135	A	130	GLN	0	-0.030	-0.021	36.800	0.003	0.003	0.000	0.000	0.000	0.000
136	A	131	SER	0	0.000	0.021	37.360	0.002	0.002	0.000	0.000	0.000	0.000
137	A	132	ARG	1	0.804	0.865	39.966	0.019	0.019	0.000	0.000	0.000	0.000
138	A	133	ILE	0	0.003	0.004	40.440	0.000	0.000	0.000	0.000	0.000	0.000
139	A	134	ASP	-1	-0.780	-0.861	44.250	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	135	THR	0	-0.069	-0.041	46.224	0.001	0.001	0.000	0.000	0.000	0.000
141	A	136	LEU	0	0.013	0.006	45.627	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	137	GLU	-1	-0.937	-0.975	45.260	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	138	SER	0	-0.016	0.006	42.775	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	139	GLY	0	0.012	0.014	38.964	0.000	0.000	0.000	0.000	0.000	0.000
145	A	140	THR	0	0.025	0.017	35.674	0.005	0.005	0.000	0.000	0.000	0.000
146	A	141	ALA	0	0.005	-0.001	37.287	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	142	GLY	0	0.013	0.013	34.010	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	143	PHE	0	-0.028	-0.019	29.130	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	144	GLY	0	0.053	0.029	34.649	0.005	0.005	0.000	0.000	0.000	0.000
150	A	145	LYS	1	0.909	0.940	36.252	0.045	0.045	0.000	0.000	0.000	0.000
151	A	146	GLU	-1	-0.899	-0.963	35.557	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	147	ILE	0	-0.047	-0.020	31.053	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	148	LEU	0	0.024	0.008	33.291	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	149	GLU	-1	-0.865	-0.925	35.168	-0.055	-0.055	0.000	0.000	0.000	0.000
155	A	150	ASP	-1	-0.827	-0.877	30.716	-0.105	-0.105	0.000	0.000	0.000	0.000
156	A	151	TYR	0	-0.026	-0.040	26.865	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	152	PHE	0	-0.044	-0.030	32.409	0.001	0.001	0.000	0.000	0.000	0.000
158	A	153	GLU	-1	-0.886	-0.942	35.302	-0.076	-0.076	0.000	0.000	0.000	0.000
159	A	154	GLN	0	-0.040	-0.019	27.496	0.001	0.001	0.000	0.000	0.000	0.000
160	A	155	ILE	0	-0.034	-0.013	32.288	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	156	PHE	0	-0.047	-0.037	33.817	0.002	0.002	0.000	0.000	0.000	0.000
162	A	157	ARG	1	0.762	0.878	32.692	0.095	0.095	0.000	0.000	0.000	0.000
163	A	158	LYS	1	0.846	0.934	27.457	0.097	0.097	0.000	0.000	0.000	0.000
164	A	159	ARG	1	0.969	0.989	31.212	0.076	0.076	0.000	0.000	0.000	0.000
165	A	160	LYS	1	0.782	0.868	27.764	0.081	0.081	0.000	0.000	0.000	0.000
166	A	161	TYR	0	-0.017	0.003	30.844	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	162	GLU	-1	-0.796	-0.892	26.271	-0.079	-0.079	0.000	0.000	0.000	0.000
168	A	163	LEU	0	0.029	0.002	28.359	0.004	0.004	0.000	0.000	0.000	0.000
169	A	164	ASN	0	0.009	-0.025	25.661	0.015	0.015	0.000	0.000	0.000	0.000
170	A	165	ASP	-1	-0.748	-0.846	29.600	-0.084	-0.084	0.000	0.000	0.000	0.000
171	A	166	LEU	0	-0.009	-0.008	31.950	0.004	0.004	0.000	0.000	0.000	0.000
172	A	167	LEU	0	-0.035	-0.010	30.815	0.004	0.004	0.000	0.000	0.000	0.000
173	A	168	ILE	0	0.029	0.012	29.805	0.003	0.003	0.000	0.000	0.000	0.000
174	A	169	VAL	0	0.016	0.007	34.270	0.001	0.001	0.000	0.000	0.000	0.000
175	A	170	ARG	1	0.868	0.917	37.343	0.030	0.030	0.000	0.000	0.000	0.000
176	A	171	LEU	0	0.026	0.023	35.437	0.002	0.002	0.000	0.000	0.000	0.000
177	A	172	HIS	0	-0.034	-0.011	39.159	0.002	0.002	0.000	0.000	0.000	0.000
178	A	173	LEU	0	0.001	-0.011	40.854	0.002	0.002	0.000	0.000	0.000	0.000
179	A	174	GLU	-1	-0.776	-0.859	42.531	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	175	TYR	0	-0.028	-0.028	39.945	0.000	0.000	0.000	0.000	0.000	0.000
181	A	176	VAL	0	-0.019	-0.004	45.093	0.001	0.001	0.000	0.000	0.000	0.000
182	A	177	ARG	1	0.764	0.847	46.103	0.025	0.025	0.000	0.000	0.000	0.000
183	A	178	LEU	0	0.001	0.015	47.280	0.002	0.002	0.000	0.000	0.000	0.000
184	A	179	SER	0	-0.037	0.003	48.520	0.000	0.000	0.000	0.000	0.000	0.000
185	A	180	SER	0	0.003	0.000	51.230	0.001	0.001	0.000	0.000	0.000	0.000
186	A	181	CYS	0	0.046	0.018	53.200	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	182	ASP	-1	-0.905	-0.947	54.576	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	183	SER	0	-0.064	-0.027	50.837	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	184	GLU	-1	-0.773	-0.906	47.050	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	185	ILE	0	0.035	0.016	45.328	0.000	0.000	0.000	0.000	0.000	0.000
191	A	186	PHE	0	0.043	0.025	46.834	0.000	0.000	0.000	0.000	0.000	0.000
192	A	187	ARG	1	0.879	0.919	49.029	0.034	0.034	0.000	0.000	0.000	0.000
193	A	188	GLN	0	-0.030	-0.011	42.162	0.001	0.001	0.000	0.000	0.000	0.000
194	A	189	PHE	0	0.066	0.022	44.818	0.000	0.000	0.000	0.000	0.000	0.000
195	A	190	LEU	0	-0.020	-0.007	45.882	0.001	0.001	0.000	0.000	0.000	0.000
196	A	191	LYS	1	0.911	0.963	44.583	0.043	0.043	0.000	0.000	0.000	0.000
197	A	192	ILE	0	0.010	0.020	40.629	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	193	ILE	0	-0.013	-0.006	42.498	0.000	0.000	0.000	0.000	0.000	0.000
199	A	194	GLU	-1	-0.987	-0.993	44.540	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	195	HIS	0	0.014	0.013	39.677	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	196	LEU	0	-0.018	-0.019	38.748	0.000	0.000	0.000	0.000	0.000	0.000
202	A	197	HIS	0	0.005	0.002	40.938	0.002	0.002	0.000	0.000	0.000	0.000
203	A	198	GLU	-1	-0.905	-0.953	41.119	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	199	GLN	0	0.001	-0.014	35.315	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.020	0.005	37.303	0.000	0.000	0.000	0.000	0.000	0.000
206	A	201	ASN	0	-0.062	-0.028	38.388	0.003	0.003	0.000	0.000	0.000	0.000
207	A	202	ILE	0	-0.051	-0.021	34.068	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	203	ILE	0	-0.019	-0.006	32.645	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	204	ASN	0	-0.019	-0.010	28.298	0.006	0.006	0.000	0.000	0.000	0.000
210	A	205	SER	0	0.062	0.009	31.437	0.001	0.001	0.000	0.000	0.000	0.000
211	A	206	ASN	0	-0.032	-0.022	28.337	0.004	0.004	0.000	0.000	0.000	0.000
212	A	207	ASP	-1	-0.818	-0.909	29.638	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	208	LEU	0	-0.008	0.003	32.491	0.000	0.000	0.000	0.000	0.000	0.000
214	A	209	PHE	0	-0.020	-0.022	32.230	0.000	0.000	0.000	0.000	0.000	0.000
215	A	210	VAL	0	0.035	0.022	32.786	0.001	0.001	0.000	0.000	0.000	0.000
216	A	211	LEU	0	0.038	0.024	36.053	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	212	ARG	1	0.825	0.886	37.951	0.011	0.011	0.000	0.000	0.000	0.000
218	A	213	ASP	-1	-0.749	-0.851	39.188	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	214	THR	0	0.014	0.026	37.538	0.001	0.001	0.000	0.000	0.000	0.000
220	A	215	LEU	0	0.025	0.011	40.518	0.000	0.000	0.000	0.000	0.000	0.000
221	A	216	LEU	0	-0.019	-0.013	43.561	0.001	0.001	0.000	0.000	0.000	0.000
222	A	217	SER	0	-0.042	-0.024	42.423	0.001	0.001	0.000	0.000	0.000	0.000
223	A	218	CYS	0	-0.014	-0.006	43.829	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	219	VAL	0	0.013	0.020	46.512	0.000	0.000	0.000	0.000	0.000	0.000
225	A	220	ASN	0	0.020	0.013	48.317	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	221	ILE	0	0.020	0.026	46.205	0.001	0.001	0.000	0.000	0.000	0.000
227	A	222	LEU	0	0.021	0.019	49.616	0.000	0.000	0.000	0.000	0.000	0.000
228	A	223	GLY	0	-0.002	0.001	52.039	0.001	0.001	0.000	0.000	0.000	0.000
229	A	224	SER	0	-0.116	-0.071	51.956	0.000	0.000	0.000	0.000	0.000	0.000
230	A	225	LYS	1	0.789	0.880	51.606	0.025	0.025	0.000	0.000	0.000	0.000
231	A	226	LYS	1	0.893	0.951	55.413	0.016	0.016	0.000	0.000	0.000	0.000
232	A	227	TYR	0	-0.026	-0.012	53.585	0.000	0.000	0.000	0.000	0.000	0.000
233	A	228	TYR	0	0.053	-0.011	54.765	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	229	GLU	-1	-0.862	-0.914	55.111	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	230	PRO	0	0.031	0.025	51.028	0.001	0.001	0.000	0.000	0.000	0.000
236	A	231	ILE	0	-0.029	-0.010	51.528	0.000	0.000	0.000	0.000	0.000	0.000
237	A	232	PRO	0	0.041	0.020	52.044	0.000	0.000	0.000	0.000	0.000	0.000
238	A	233	LYS	1	0.946	0.978	47.785	0.026	0.026	0.000	0.000	0.000	0.000
239	A	234	ILE	0	-0.008	0.002	46.945	0.000	0.000	0.000	0.000	0.000	0.000
240	A	235	PHE	0	0.021	0.001	48.043	0.000	0.000	0.000	0.000	0.000	0.000
241	A	236	ASP	-1	-0.830	-0.891	49.641	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	237	SER	0	-0.002	-0.024	45.022	0.001	0.001	0.000	0.000	0.000	0.000
243	A	238	VAL	0	0.004	0.002	44.773	0.000	0.000	0.000	0.000	0.000	0.000
244	A	239	ASP	-1	-0.816	-0.888	45.578	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	240	LYS	1	0.798	0.883	45.940	0.018	0.018	0.000	0.000	0.000	0.000
246	A	241	ILE	0	0.025	0.020	40.326	0.001	0.001	0.000	0.000	0.000	0.000
247	A	242	ILE	0	-0.039	-0.012	42.210	0.002	0.002	0.000	0.000	0.000	0.000
248	A	243	GLN	0	-0.047	-0.019	44.215	0.001	0.001	0.000	0.000	0.000	0.000
249	A	244	SER	0	-0.029	-0.008	40.517	0.001	0.001	0.000	0.000	0.000	0.000
250	A	245	THR	0	-0.053	-0.052	37.872	0.002	0.002	0.000	0.000	0.000	0.000
251	A	246	GLN	0	-0.019	-0.001	39.987	0.002	0.002	0.000	0.000	0.000	0.000
252	A	247	ASP	-1	-0.813	-0.881	39.405	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	248	PHE	0	0.060	-0.014	42.031	0.001	0.001	0.000	0.000	0.000	0.000
254	A	249	GLN	0	0.013	0.010	39.988	0.001	0.001	0.000	0.000	0.000	0.000
255	A	250	LYS	1	0.838	0.906	41.263	0.009	0.009	0.000	0.000	0.000	0.000
256	A	251	LYS	1	0.892	0.973	46.252	0.002	0.002	0.000	0.000	0.000	0.000
257	A	252	PRO	0	0.057	0.040	48.763	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	253	ILE	0	0.010	0.008	47.121	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	254	VAL	0	-0.003	-0.009	48.069	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	255	SER	0	0.038	0.018	50.751	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	256	VAL	0	-0.004	0.011	53.517	0.000	0.000	0.000	0.000	0.000	0.000
262	A	257	LEU	0	-0.051	-0.032	49.526	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	258	LYS	1	0.822	0.896	52.154	0.009	0.009	0.000	0.000	0.000	0.000
264	A	259	TRP	0	0.025	0.011	55.929	0.000	0.000	0.000	0.000	0.000	0.000
265	A	260	LYS	1	0.797	0.883	56.196	0.007	0.007	0.000	0.000	0.000	0.000
266	A	261	TYR	0	-0.066	-0.036	56.670	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	262	ALA	0	0.059	0.027	58.691	0.000	0.000	0.000	0.000	0.000	0.000
268	A	263	LEU	0	-0.010	0.006	61.665	0.000	0.000	0.000	0.000	0.000	0.000
269	A	264	PHE	0	-0.034	-0.027	60.230	0.000	0.000	0.000	0.000	0.000	0.000
270	A	265	VAL	0	-0.087	-0.029	58.837	0.000	0.000	0.000	0.000	0.000	0.000
271	A	266	ASP	-1	-0.849	-0.927	62.251	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	267	LYS	1	0.757	0.889	64.481	0.012	0.012	0.000	0.000	0.000	0.000
273	A	268	ASP	-1	-0.821	-0.914	65.786	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	269	ARG	1	0.826	0.874	65.750	0.004	0.004	0.000	0.000	0.000	0.000
275	A	270	ASP	-1	-0.908	-0.941	67.090	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	271	GLU	-1	-0.875	-0.921	61.937	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	272	ALA	0	-0.034	-0.014	62.020	0.000	0.000	0.000	0.000	0.000	0.000
278	A	273	GLU	-1	-0.806	-0.904	62.050	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	274	LYS	1	0.832	0.908	62.517	0.007	0.007	0.000	0.000	0.000	0.000
280	A	275	HIS	0	0.010	0.000	57.695	0.001	0.001	0.000	0.000	0.000	0.000
281	A	276	TYR	0	-0.080	-0.074	58.402	0.000	0.000	0.000	0.000	0.000	0.000
282	A	277	LEU	0	-0.001	0.000	59.958	0.001	0.001	0.000	0.000	0.000	0.000
283	A	278	ASP	-1	-0.932	-0.952	56.653	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	279	ALA	0	-0.038	-0.028	55.262	0.001	0.001	0.000	0.000	0.000	0.000
285	A	280	VAL	0	0.028	0.017	55.915	0.001	0.001	0.000	0.000	0.000	0.000
286	A	281	LEU	0	-0.021	-0.008	57.817	0.001	0.001	0.000	0.000	0.000	0.000
287	A	282	PHE	0	-0.005	-0.016	48.613	0.001	0.001	0.000	0.000	0.000	0.000
288	A	283	ALA	0	0.003	-0.005	53.736	0.001	0.001	0.000	0.000	0.000	0.000
289	A	284	LYS	1	0.862	0.928	54.788	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	285	LEU	0	-0.066	-0.025	54.389	0.001	0.001	0.000	0.000	0.000	0.000
291	A	286	ILE	0	-0.056	-0.028	49.644	0.001	0.001	0.000	0.000	0.000	0.000
292	A	287	GLU	-1	-0.981	-0.972	51.749	0.013	0.013	0.000	0.000	0.000	0.000
293	A	288	ASN	0	-0.010	0.009	49.630	0.001	0.001	0.000	0.000	0.000	0.000
294	A	289	ARG	1	0.999	0.981	53.271	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.836	-0.901	51.350	0.006	0.006	0.000	0.000	0.000	0.000
296	A	291	LEU	0	0.020	0.000	50.716	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	292	GLU	-1	-0.848	-0.920	53.732	0.003	0.003	0.000	0.000	0.000	0.000
298	A	293	GLN	0	-0.025	-0.030	57.189	0.000	0.000	0.000	0.000	0.000	0.000
299	A	294	LYS	1	0.836	0.924	53.521	0.002	0.002	0.000	0.000	0.000	0.000
300	A	295	ILE	0	-0.010	-0.004	54.124	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	296	GLU	-1	-0.838	-0.908	57.739	0.000	0.000	0.000	0.000	0.000	0.000
302	A	297	GLU	-1	-0.862	-0.912	59.681	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	298	ASP	-1	-0.828	-0.902	56.184	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	299	TRP	0	0.019	0.012	59.926	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	300	ARG	1	0.818	0.911	62.459	0.001	0.001	0.000	0.000	0.000	0.000
306	A	301	VAL	0	-0.034	-0.022	61.533	0.000	0.000	0.000	0.000	0.000	0.000
307	A	302	ASP	-1	-0.806	-0.880	60.636	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	303	ASN	0	-0.041	-0.028	63.921	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	304	GLN	0	-0.052	-0.002	65.770	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PRO)