FMO DATABASE

FMODB ID: LN2L9

Calculation Name: 5I7N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I7N

Chain ID: A

ChEMBL ID:

UniProt ID: B1MM63

Base Structure: X-ray

Registration Date: 2023-09-24

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4692019.19269
FMO2-HF: Nuclear repulsion	4568589.313519
FMO2-HF: Total energy	-123429.879171
FMO2-MP2: Total energy	-123789.013309

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:9:ALA)

Summations of interaction energy for fragment #1(A:9: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.
-2.157	0.244	0.064	-0.93	-1.537	0.001

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.014

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	11	GLU	-1	-0.839	-0.931	3.347	-1.424	0.415	0.032	-0.784	-1.088	0.001
4	A	12	ALA	0	-0.032	0.003	3.256	-0.349	0.141	0.033	-0.138	-0.386	0.000
5	A	13	ARG	1	0.893	0.927	4.703	0.902	0.974	-0.001	-0.008	-0.063	0.000
6	A	14	VAL	0	0.014	0.025	7.523	0.023	0.023	0.000	0.000	0.000	0.000
7	A	15	GLY	0	0.007	0.001	9.546	0.013	0.013	0.000	0.000	0.000	0.000
8	A	16	HIS	0	-0.006	0.016	12.047	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	17	TYR	0	-0.026	-0.039	13.731	0.021	0.021	0.000	0.000	0.000	0.000
10	A	18	TYR	0	-0.064	-0.061	17.515	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	19	GLN	0	0.037	0.009	20.557	0.011	0.011	0.000	0.000	0.000	0.000
12	A	20	MET	0	-0.029	-0.012	24.237	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.918	-0.956	26.750	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	22	ASN	0	-0.069	-0.027	29.499	0.006	0.006	0.000	0.000	0.000	0.000
15	A	23	PRO	0	0.001	0.011	31.305	0.000	0.000	0.000	0.000	0.000	0.000
16	A	24	TYR	0	0.004	-0.010	32.470	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.030	0.017	34.389	0.004	0.004	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.022	-0.007	36.495	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.049	0.024	38.872	0.000	0.000	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.893	0.913	42.035	0.000	0.000	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.767	-0.864	44.607	0.001	0.001	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.857	0.916	36.825	0.010	0.010	0.000	0.000	0.000	0.000
23	A	31	VAL	0	-0.005	0.005	39.854	0.001	0.001	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.809	0.889	41.297	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.861	-0.915	39.856	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	34	TYR	0	0.047	0.024	32.814	0.002	0.002	0.000	0.000	0.000	0.000
27	A	35	ALA	0	0.013	0.000	39.302	0.001	0.001	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.887	0.938	41.558	0.003	0.003	0.000	0.000	0.000	0.000
29	A	37	ALA	0	-0.019	0.003	38.588	0.000	0.000	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.053	-0.026	36.347	0.000	0.000	0.000	0.000	0.000	0.000
31	A	39	GLN	0	-0.102	-0.059	39.436	0.004	0.004	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.797	-0.888	41.282	0.020	0.020	0.000	0.000	0.000	0.000
33	A	41	TYR	0	0.001	-0.019	43.330	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	42	HIS	0	0.030	0.056	44.941	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	43	PRO	0	0.087	0.019	46.815	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.003	-0.005	45.310	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	45	HIS	1	0.767	0.885	41.009	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	46	TRP	0	-0.046	-0.036	44.927	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.851	-0.933	48.020	0.007	0.007	0.000	0.000	0.000	0.000
40	A	48	ALA	0	-0.011	-0.016	49.692	0.001	0.001	0.000	0.000	0.000	0.000
41	A	49	ALA	0	0.011	0.011	50.730	0.001	0.001	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.073	0.043	51.152	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.039	-0.029	47.190	0.001	0.001	0.000	0.000	0.000	0.000
44	A	52	ALA	0	-0.009	0.001	49.019	0.001	0.001	0.000	0.000	0.000	0.000
45	A	53	ASP	-1	-0.923	-0.948	51.215	0.014	0.014	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.086	-0.039	47.416	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	GLY	0	-0.004	-0.002	48.170	0.002	0.002	0.000	0.000	0.000	0.000
48	A	56	TYR	0	-0.093	-0.075	43.057	0.001	0.001	0.000	0.000	0.000	0.000
49	A	57	SER	0	0.027	0.006	45.373	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	58	GLY	0	-0.001	-0.005	46.055	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.038	-0.011	43.995	0.001	0.001	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.040	0.020	40.559	0.000	0.000	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.012	0.002	37.371	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	62	PRO	0	-0.022	-0.022	37.646	0.003	0.003	0.000	0.000	0.000	0.000
55	A	63	LEU	0	0.046	0.037	33.440	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	64	THR	0	0.025	-0.009	32.042	0.002	0.002	0.000	0.000	0.000	0.000
57	A	65	PHE	0	-0.024	0.019	32.142	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	66	THR	0	0.013	-0.013	29.735	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.021	-0.043	28.119	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	68	THR	0	-0.010	0.008	28.399	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	69	PRO	0	-0.024	-0.009	29.704	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.049	0.032	25.260	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	71	MET	0	-0.017	0.001	24.728	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.017	0.014	24.849	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	73	CYS	0	-0.031	-0.016	24.732	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	74	ASN	0	0.010	0.003	20.674	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.796	0.875	20.195	0.081	0.081	0.000	0.000	0.000	0.000
68	A	76	ARG	1	1.000	1.001	18.175	0.080	0.080	0.000	0.000	0.000	0.000
69	A	77	MET	0	-0.022	-0.008	15.337	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	78	PHE	0	0.005	-0.012	15.250	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.800	-0.855	16.392	-0.139	-0.139	0.000	0.000	0.000	0.000
72	A	80	SER	0	-0.060	-0.016	15.546	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	81	VAL	0	-0.076	-0.033	11.966	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.011	-0.005	10.797	-0.132	-0.132	0.000	0.000	0.000	0.000
75	A	83	VAL	0	-0.008	-0.002	7.847	0.024	0.024	0.000	0.000	0.000	0.000
76	A	84	GLY	0	-0.004	-0.008	9.359	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	85	TYR	0	-0.077	-0.065	9.505	0.018	0.018	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.846	-0.913	14.035	-0.205	-0.205	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.024	-0.023	17.593	0.022	0.022	0.000	0.000	0.000	0.000
80	A	88	TYR	0	0.005	-0.011	14.494	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.013	0.003	19.563	0.003	0.003	0.000	0.000	0.000	0.000
82	A	90	GLN	0	0.000	-0.038	20.784	0.008	0.008	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.008	-0.018	20.020	0.003	0.003	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.894	-0.937	21.569	0.168	0.168	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.721	-0.816	22.953	0.047	0.047	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.073	-0.038	24.641	0.006	0.006	0.000	0.000	0.000	0.000
87	A	95	PHE	0	0.039	0.014	26.387	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.886	-0.941	26.429	0.094	0.094	0.000	0.000	0.000	0.000
89	A	97	GLN	0	-0.057	-0.043	30.319	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	98	HIS	0	-0.032	0.011	29.309	0.000	0.000	0.000	0.000	0.000	0.000
91	A	99	ARG	1	0.779	0.846	34.274	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	100	PRO	0	-0.011	0.008	36.409	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	ILE	0	0.000	0.014	33.347	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	102	VAL	0	0.005	-0.003	37.990	0.000	0.000	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.058	-0.037	40.710	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.019	-0.009	42.033	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	ASP	-1	-0.772	-0.839	37.684	0.014	0.014	0.000	0.000	0.000	0.000
98	A	106	GLU	-1	-0.917	-0.973	36.773	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.043	-0.028	32.570	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	HIS	0	0.047	0.022	30.119	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	109	ILE	0	0.003	-0.002	25.811	0.006	0.006	0.000	0.000	0.000	0.000
102	A	110	ASP	-1	-0.765	-0.819	23.024	0.019	0.019	0.000	0.000	0.000	0.000
103	A	111	VAL	0	0.018	0.013	18.638	0.008	0.008	0.000	0.000	0.000	0.000
104	A	112	GLU	-1	-0.840	-0.904	16.599	0.070	0.070	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.012	-0.002	10.301	0.016	0.016	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.055	-0.036	13.293	0.029	0.029	0.000	0.000	0.000	0.000
107	A	115	SER	0	-0.001	-0.013	11.546	0.076	0.076	0.000	0.000	0.000	0.000
108	A	116	ILE	0	0.040	0.023	8.254	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.887	0.963	9.088	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.935	0.967	8.460	-0.374	-0.374	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.034	-0.025	10.873	0.038	0.038	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.037	-0.026	14.340	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	121	GLY	0	-0.004	-0.001	13.317	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.994	1.013	14.169	-0.167	-0.167	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.746	-0.841	9.617	0.291	0.291	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.057	-0.046	12.033	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.032	0.018	11.738	0.087	0.087	0.000	0.000	0.000	0.000
118	A	126	THR	0	-0.023	-0.024	13.999	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.048	0.035	15.424	0.009	0.009	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.026	-0.008	17.668	0.016	0.016	0.000	0.000	0.000	0.000
121	A	129	ASN	0	0.002	-0.010	20.481	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	130	THR	0	-0.098	-0.072	23.464	0.011	0.011	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.032	0.013	26.164	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	132	THR	0	-0.018	-0.007	29.177	0.007	0.007	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.762	-0.870	31.732	0.015	0.015	0.000	0.000	0.000	0.000
126	A	134	MET	0	0.011	0.002	35.208	0.000	0.000	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.062	-0.016	37.732	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	136	GLY	0	-0.022	-0.008	33.920	0.002	0.002	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.889	-0.941	33.395	0.033	0.033	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.925	0.965	24.751	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	139	VAL	0	0.040	0.006	31.575	0.004	0.004	0.000	0.000	0.000	0.000
132	A	140	HIS	0	-0.003	0.005	28.783	0.003	0.003	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.009	-0.023	24.724	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.033	0.001	24.950	0.003	0.003	0.000	0.000	0.000	0.000
135	A	143	HIS	1	0.799	0.874	21.101	-0.105	-0.105	0.000	0.000	0.000	0.000
136	A	144	THR	0	0.027	-0.008	20.707	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	THR	0	-0.047	-0.020	17.320	0.021	0.021	0.000	0.000	0.000	0.000
138	A	146	VAL	0	0.009	0.010	16.706	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	147	VAL	0	-0.045	-0.018	15.938	0.036	0.036	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.014	0.003	14.182	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	149	ILE	0	-0.053	-0.018	15.175	0.020	0.020	0.000	0.000	0.000	0.000
142	A	150	THR	0	-0.022	-0.051	12.699	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.041	0.019	15.618	0.027	0.027	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.984	-0.994	15.934	-0.153	-0.153	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.880	-0.905	15.955	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	154	ILE	0	-0.047	-0.021	20.004	0.019	0.019	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.009	-0.007	23.001	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	156	PRO	0	0.034	0.008	24.769	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	157	GLY	0	-0.013	-0.002	25.402	0.007	0.007	0.000	0.000	0.000	0.000
150	A	158	THR	0	0.029	0.003	24.970	0.006	0.006	0.000	0.000	0.000	0.000
151	A	159	MET	0	0.033	0.017	21.115	0.010	0.010	0.000	0.000	0.000	0.000
152	A	160	ALA	0	-0.032	-0.009	24.555	0.000	0.000	0.000	0.000	0.000	0.000
153	A	161	ALA	0	0.006	0.004	27.202	0.004	0.004	0.000	0.000	0.000	0.000
154	A	162	VAL	0	0.020	0.004	25.324	0.005	0.005	0.000	0.000	0.000	0.000
155	A	163	GLN	0	0.011	-0.011	24.302	0.002	0.002	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.879	0.953	27.689	0.061	0.061	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.011	-0.010	31.054	0.004	0.004	0.000	0.000	0.000	0.000
158	A	166	MET	0	-0.042	-0.003	25.576	0.004	0.004	0.000	0.000	0.000	0.000
159	A	167	MET	0	-0.027	-0.007	30.898	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	HIS	0	-0.023	-0.019	31.145	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	169	ASP	-1	-0.878	-0.936	28.725	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	170	VAL	0	-0.028	-0.004	29.236	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.919	-0.943	24.336	-0.099	-0.099	0.000	0.000	0.000	0.000
164	A	181	SER	0	-0.006	-0.012	15.066	0.002	0.002	0.000	0.000	0.000	0.000
165	A	182	TYR	0	-0.015	-0.030	9.781	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	183	ILE	0	0.026	0.010	13.202	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	184	LYS	1	0.793	0.895	8.585	0.041	0.041	0.000	0.000	0.000	0.000
168	A	185	THR	0	-0.003	-0.005	13.422	0.015	0.015	0.000	0.000	0.000	0.000
169	A	186	VAL	0	0.001	-0.008	14.105	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	187	ARG	1	0.807	0.887	16.737	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	188	PRO	0	-0.031	-0.012	19.808	0.009	0.009	0.000	0.000	0.000	0.000
172	A	189	ALA	0	-0.005	-0.003	22.638	0.008	0.008	0.000	0.000	0.000	0.000
173	A	190	GLY	0	0.025	0.001	24.316	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	191	GLU	-1	-0.976	-0.971	26.713	0.057	0.057	0.000	0.000	0.000	0.000
175	A	192	VAL	0	-0.038	-0.026	26.562	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	193	ARG	1	0.934	0.970	29.604	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	194	VAL	0	-0.045	-0.019	30.315	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	195	ALA	0	0.039	0.035	32.995	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	196	GLN	0	0.036	0.011	35.589	0.004	0.004	0.000	0.000	0.000	0.000
180	A	197	ASP	-1	-0.792	-0.914	38.269	0.027	0.027	0.000	0.000	0.000	0.000
181	A	198	THR	0	-0.076	-0.047	40.903	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	199	ALA	0	-0.013	-0.002	43.266	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	200	ARG	1	0.795	0.907	43.015	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	201	ASN	0	-0.004	-0.006	45.915	0.003	0.003	0.000	0.000	0.000	0.000
185	A	202	PRO	0	-0.026	-0.005	44.707	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	203	GLY	0	0.021	-0.004	46.729	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	204	THR	0	-0.049	-0.045	44.250	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	205	PRO	0	0.015	0.011	47.149	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	206	SER	0	0.073	0.048	48.924	0.002	0.002	0.000	0.000	0.000	0.000
190	A	207	PHE	0	0.007	-0.005	44.960	0.001	0.001	0.000	0.000	0.000	0.000
191	A	208	ASP	-1	-0.844	-0.891	49.152	0.032	0.032	0.000	0.000	0.000	0.000
192	A	209	ASP	-1	-0.920	-0.952	51.858	0.026	0.026	0.000	0.000	0.000	0.000
193	A	210	VAL	0	-0.050	-0.008	46.782	0.000	0.000	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.807	0.879	48.396	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	212	VAL	0	0.000	-0.004	43.064	0.001	0.001	0.000	0.000	0.000	0.000
196	A	213	GLY	0	-0.046	-0.026	44.210	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	214	ASP	-1	-0.782	-0.886	45.516	0.035	0.035	0.000	0.000	0.000	0.000
198	A	215	GLU	-1	-0.885	-0.940	44.628	0.042	0.042	0.000	0.000	0.000	0.000
199	A	216	LEU	0	-0.044	-0.011	42.254	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	217	PRO	0	-0.002	-0.010	45.968	0.000	0.000	0.000	0.000	0.000	0.000
201	A	218	VAL	0	-0.003	-0.001	44.415	0.000	0.000	0.000	0.000	0.000	0.000
202	A	219	HIS	0	-0.014	0.006	43.959	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	220	HIS	1	0.770	0.860	43.734	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	221	THR	0	0.038	0.022	41.270	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	222	ARG	1	0.894	0.946	42.112	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	223	LEU	0	0.004	0.015	37.212	0.000	0.000	0.000	0.000	0.000	0.000
207	A	224	SER	0	0.002	-0.026	41.266	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.871	0.891	38.541	0.008	0.008	0.000	0.000	0.000	0.000
209	A	226	GLY	0	0.035	0.021	39.866	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	227	ASP	-1	-0.793	-0.864	40.127	0.002	0.002	0.000	0.000	0.000	0.000
211	A	228	LEU	0	-0.026	0.001	35.124	0.000	0.000	0.000	0.000	0.000	0.000
212	A	229	VAL	0	0.015	0.010	36.219	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	230	ASN	0	-0.021	-0.003	37.852	0.000	0.000	0.000	0.000	0.000	0.000
214	A	231	TYR	0	0.044	-0.001	31.668	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	232	ALA	0	-0.018	-0.003	33.255	0.000	0.000	0.000	0.000	0.000	0.000
216	A	233	GLY	0	0.029	0.027	33.740	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	234	VAL	0	-0.077	-0.032	35.880	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	235	ALA	0	-0.007	-0.017	31.943	0.001	0.001	0.000	0.000	0.000	0.000
219	A	236	GLY	0	0.005	0.021	31.269	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	237	ASP	-1	-0.844	-0.929	28.167	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	238	ALA	0	0.014	-0.003	28.039	0.002	0.002	0.000	0.000	0.000	0.000
222	A	239	ASN	0	0.010	-0.002	24.951	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	240	PRO	0	0.109	0.032	28.162	0.007	0.007	0.000	0.000	0.000	0.000
224	A	241	ILE	0	-0.013	0.010	26.263	0.005	0.005	0.000	0.000	0.000	0.000
225	A	242	HIS	1	0.784	0.889	28.284	0.017	0.017	0.000	0.000	0.000	0.000
226	A	243	TRP	0	-0.048	-0.039	32.305	0.004	0.004	0.000	0.000	0.000	0.000
227	A	244	ASP	-1	-0.839	-0.898	33.493	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	245	GLU	-1	-0.820	-0.901	33.757	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	246	GLU	-1	-0.947	-0.968	34.512	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	247	ILE	0	0.042	0.003	29.104	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	248	ALA	0	-0.035	-0.015	29.829	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	249	LYS	1	0.806	0.906	30.042	0.013	0.013	0.000	0.000	0.000	0.000
233	A	250	LEU	0	-0.004	0.019	29.038	0.000	0.000	0.000	0.000	0.000	0.000
234	A	251	ALA	0	-0.027	-0.009	25.836	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	252	GLY	0	0.008	0.011	25.846	0.003	0.003	0.000	0.000	0.000	0.000
236	A	253	LEU	0	-0.063	-0.024	26.838	0.010	0.010	0.000	0.000	0.000	0.000
237	A	254	PRO	0	-0.031	-0.023	29.804	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	255	ASP	-1	-0.804	-0.946	33.067	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	256	VAL	0	0.004	0.029	32.911	0.000	0.000	0.000	0.000	0.000	0.000
240	A	257	ILE	0	-0.039	-0.009	28.039	0.005	0.005	0.000	0.000	0.000	0.000
241	A	258	ALA	0	0.037	0.001	32.627	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	259	HIS	0	-0.025	-0.011	30.021	0.006	0.006	0.000	0.000	0.000	0.000
243	A	260	GLY	0	0.048	0.024	28.175	0.003	0.003	0.000	0.000	0.000	0.000
244	A	261	MET	0	0.054	0.044	25.825	0.006	0.006	0.000	0.000	0.000	0.000
245	A	262	LEU	0	0.015	0.035	30.156	0.002	0.002	0.000	0.000	0.000	0.000
246	A	263	THR	0	-0.048	-0.031	31.716	0.003	0.003	0.000	0.000	0.000	0.000
247	A	264	MET	0	-0.014	-0.003	26.647	0.002	0.002	0.000	0.000	0.000	0.000
248	A	265	GLY	0	0.059	0.039	32.834	0.002	0.002	0.000	0.000	0.000	0.000
249	A	266	LEU	0	-0.008	-0.009	35.356	0.000	0.000	0.000	0.000	0.000	0.000
250	A	267	GLY	0	-0.009	0.003	36.216	0.000	0.000	0.000	0.000	0.000	0.000
251	A	268	ALA	0	-0.004	-0.010	35.771	0.001	0.001	0.000	0.000	0.000	0.000
252	A	269	GLY	0	0.038	0.028	37.670	0.000	0.000	0.000	0.000	0.000	0.000
253	A	270	PHE	0	-0.039	-0.023	40.004	0.000	0.000	0.000	0.000	0.000	0.000
254	A	271	PHE	0	0.027	0.000	39.421	0.000	0.000	0.000	0.000	0.000	0.000
255	A	272	SER	0	-0.025	-0.015	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	273	ALA	0	-0.005	0.001	43.229	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	274	TRP	0	-0.037	-0.009	43.284	0.000	0.000	0.000	0.000	0.000	0.000
258	A	275	SER	0	-0.028	-0.021	43.097	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	276	GLY	0	0.100	0.044	45.763	0.000	0.000	0.000	0.000	0.000	0.000
260	A	277	ASP	-1	-0.723	-0.840	44.578	0.025	0.025	0.000	0.000	0.000	0.000
261	A	278	PRO	0	-0.008	-0.012	40.867	0.003	0.003	0.000	0.000	0.000	0.000
262	A	279	GLY	0	0.018	0.006	39.752	0.002	0.002	0.000	0.000	0.000	0.000
263	A	280	ALA	0	-0.018	0.003	40.145	0.002	0.002	0.000	0.000	0.000	0.000
264	A	281	VAL	0	-0.034	-0.013	35.406	0.003	0.003	0.000	0.000	0.000	0.000
265	A	282	THR	0	0.048	0.027	35.059	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	283	ARG	1	0.945	0.969	26.482	-0.098	-0.098	0.000	0.000	0.000	0.000
267	A	284	TYR	0	-0.010	-0.020	31.379	0.000	0.000	0.000	0.000	0.000	0.000
268	A	285	ALA	0	-0.040	-0.008	27.890	0.003	0.003	0.000	0.000	0.000	0.000
269	A	286	VAL	0	0.043	0.017	27.881	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	287	ARG	1	0.823	0.902	21.213	-0.161	-0.161	0.000	0.000	0.000	0.000
271	A	288	LEU	0	0.009	0.005	25.666	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	289	SER	0	-0.097	-0.053	26.010	0.008	0.008	0.000	0.000	0.000	0.000
273	A	290	ALA	0	-0.017	0.003	27.459	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	291	PRO	0	0.053	0.021	28.218	0.000	0.000	0.000	0.000	0.000	0.000
275	A	292	ALA	0	0.017	0.001	30.338	0.000	0.000	0.000	0.000	0.000	0.000
276	A	293	ILE	0	-0.015	-0.011	33.723	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	294	VAL	0	0.003	0.003	35.374	0.002	0.002	0.000	0.000	0.000	0.000
278	A	295	SER	0	0.044	0.035	37.944	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	296	ALA	0	-0.005	-0.014	40.170	0.000	0.000	0.000	0.000	0.000	0.000
280	A	297	ALA	0	-0.043	-0.013	42.828	0.000	0.000	0.000	0.000	0.000	0.000
281	A	298	GLU	-1	-0.925	-0.966	43.529	0.006	0.006	0.000	0.000	0.000	0.000
282	A	299	GLY	0	-0.053	-0.007	41.502	0.001	0.001	0.000	0.000	0.000	0.000
283	A	300	ALA	0	-0.035	-0.020	38.512	0.001	0.001	0.000	0.000	0.000	0.000
284	A	301	ASP	-1	-0.820	-0.901	40.566	0.015	0.015	0.000	0.000	0.000	0.000
285	A	302	ILE	0	-0.036	-0.014	36.310	0.002	0.002	0.000	0.000	0.000	0.000
286	A	303	GLU	-1	-0.838	-0.911	40.128	0.027	0.027	0.000	0.000	0.000	0.000
287	A	304	PHE	0	0.017	-0.007	36.424	0.003	0.003	0.000	0.000	0.000	0.000
288	A	305	GLY	0	0.049	0.011	40.032	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	306	GLY	0	0.043	0.010	40.002	0.002	0.002	0.000	0.000	0.000	0.000
290	A	307	LYS	1	0.789	0.903	40.400	-0.047	-0.047	0.000	0.000	0.000	0.000
291	A	308	ILE	0	0.014	0.022	40.414	0.004	0.004	0.000	0.000	0.000	0.000
292	A	309	LYS	1	0.921	0.965	33.772	-0.084	-0.084	0.000	0.000	0.000	0.000
293	A	310	SER	0	-0.006	-0.027	38.614	0.002	0.002	0.000	0.000	0.000	0.000
294	A	311	LEU	0	0.000	0.007	40.783	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	312	ASP	-1	-0.761	-0.853	41.144	0.055	0.055	0.000	0.000	0.000	0.000
296	A	313	PRO	0	-0.013	-0.013	43.182	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	314	GLN	0	-0.098	-0.045	42.688	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	315	THR	0	-0.037	-0.041	40.523	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	316	ARG	1	0.757	0.848	43.735	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	317	THR	0	0.004	0.001	40.132	0.000	0.000	0.000	0.000	0.000	0.000
301	A	318	GLY	0	0.055	0.008	40.779	0.000	0.000	0.000	0.000	0.000	0.000
302	A	319	ILE	0	-0.096	-0.027	34.473	0.002	0.002	0.000	0.000	0.000	0.000
303	A	320	VAL	0	0.030	0.018	37.811	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	321	VAL	0	-0.032	-0.011	35.265	0.003	0.003	0.000	0.000	0.000	0.000
305	A	322	VAL	0	0.039	0.025	35.635	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	323	THR	0	-0.054	-0.034	35.282	0.004	0.004	0.000	0.000	0.000	0.000
307	A	324	ALA	0	0.071	0.032	34.801	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	325	LYS	1	0.832	0.924	35.446	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	326	ALA	0	0.089	0.045	37.059	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	327	SER	0	0.002	-0.003	37.843	0.001	0.001	0.000	0.000	0.000	0.000
311	A	328	GLY	0	-0.001	0.010	39.416	0.000	0.000	0.000	0.000	0.000	0.000
312	A	329	LYS	1	0.935	0.979	33.463	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	330	LYS	1	0.960	0.975	32.840	-0.064	-0.064	0.000	0.000	0.000	0.000
314	A	331	ILE	0	0.030	0.014	32.088	0.001	0.001	0.000	0.000	0.000	0.000
315	A	332	PHE	0	-0.003	0.012	30.579	0.003	0.003	0.000	0.000	0.000	0.000
316	A	333	GLY	0	-0.036	-0.026	28.860	0.000	0.000	0.000	0.000	0.000	0.000
317	A	334	LEU	0	-0.054	-0.035	28.537	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	335	ALA	0	0.066	0.031	29.403	0.004	0.004	0.000	0.000	0.000	0.000
319	A	336	THR	0	-0.090	-0.048	31.381	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	337	MET	0	0.027	0.039	33.175	0.001	0.001	0.000	0.000	0.000	0.000
321	A	338	SER	0	-0.041	-0.018	34.356	0.002	0.002	0.000	0.000	0.000	0.000
322	A	339	VAL	0	0.009	0.001	36.408	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	340	ARG	1	0.893	0.956	39.724	-0.034	-0.034	0.000	0.000	0.000	0.000
324	A	341	PHE	0	-0.010	0.011	42.419	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	342	SER	0	0.050	0.033	45.899	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:9:ALA)