FMO DATABASE

FMODB ID: 9G972

Calculation Name: 2NTX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NTX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LV40

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4501977.847612
FMO2-HF: Nuclear repulsion	4375250.751731
FMO2-HF: Total energy	-126727.09588
FMO2-MP2: Total energy	-127093.361725

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:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-3.51	-0.049	0.512	-1.605	-2.369	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.030

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	6	ARG	1	0.845	0.892	3.636	-3.470	-1.427	0.028	-0.921	-1.151	0.005
4	A	7	GLN	0	0.041	0.026	2.797	-0.449	0.480	0.484	-0.477	-0.936	0.001
5	A	8	GLN	0	-0.028	-0.034	4.055	-0.789	-0.300	0.000	-0.207	-0.282	0.001
6	A	9	ALA	0	0.011	0.006	5.981	0.426	0.426	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.801	-0.880	7.709	1.173	1.173	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.011	0.009	7.262	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.750	-0.869	9.905	-0.773	-0.773	0.000	0.000	0.000	0.000
10	A	13	MET	0	-0.054	0.002	11.731	0.094	0.094	0.000	0.000	0.000	0.000
11	A	14	MET	0	0.013	0.006	12.927	0.006	0.006	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.814	0.886	11.037	0.567	0.567	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.807	-0.874	15.834	-0.129	-0.129	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.798	0.871	17.878	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.051	0.014	17.804	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.012	0.004	19.873	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.851	0.910	20.896	0.135	0.135	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.004	-0.001	22.900	0.006	0.006	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.041	-0.016	22.362	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.039	-0.009	24.269	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.021	0.029	27.603	0.000	0.000	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.884	-0.949	27.624	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.722	-0.802	28.714	-0.113	-0.113	0.000	0.000	0.000	0.000
24	A	27	MET	0	-0.032	-0.025	23.019	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.090	-0.066	27.282	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.020	0.007	28.188	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.057	-0.038	28.975	0.008	0.008	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.020	-0.004	31.639	0.007	0.007	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.755	0.874	33.125	0.107	0.107	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.009	0.014	32.519	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.037	-0.009	32.255	0.005	0.005	0.000	0.000	0.000	0.000
32	A	35	SER	0	0.035	0.011	32.798	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.061	0.008	29.482	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.011	0.007	30.384	0.006	0.006	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.031	0.025	32.628	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.023	0.012	28.568	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.006	-0.004	25.947	0.003	0.003	0.000	0.000	0.000	0.000
38	A	41	SER	0	0.006	0.009	29.005	0.011	0.011	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.009	-0.018	30.493	0.012	0.012	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.005	-0.005	25.302	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	ILE	0	-0.005	-0.005	26.640	0.010	0.010	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.030	0.014	28.361	0.009	0.009	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.028	-0.014	27.333	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.048	-0.016	22.415	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.034	0.009	25.726	0.010	0.010	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.039	0.024	28.562	0.005	0.005	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.059	-0.019	23.969	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.078	-0.033	22.140	0.011	0.011	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.003	-0.010	25.982	0.009	0.009	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.023	0.009	29.373	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.823	-0.891	31.010	0.034	0.034	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.040	-0.011	32.080	0.004	0.004	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.038	-0.064	35.342	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.838	0.917	34.193	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	58	LEU	0	0.048	0.035	35.501	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	GLN	0	0.003	-0.009	31.546	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.029	0.015	28.919	0.006	0.006	0.000	0.000	0.000	0.000
58	A	61	MET	0	0.026	0.035	25.023	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	PRO	0	-0.008	0.000	22.738	0.018	0.018	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.045	0.018	21.109	0.022	0.022	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.804	-0.892	17.543	0.308	0.308	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.855	0.905	18.221	-0.203	-0.203	0.000	0.000	0.000	0.000
63	A	66	GLN	0	-0.008	-0.015	21.659	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.001	0.001	17.570	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.725	0.844	17.960	-0.108	-0.108	0.000	0.000	0.000	0.000
66	A	69	TRP	0	0.013	-0.022	18.945	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.932	0.956	19.747	-0.380	-0.380	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.834	0.907	12.674	-0.534	-0.534	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.767	-0.860	18.357	0.089	0.089	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.041	0.028	20.063	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.812	-0.885	19.847	0.289	0.289	0.000	0.000	0.000	0.000
72	A	75	TRP	0	-0.037	-0.028	13.836	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	76	LEU	0	0.010	0.015	20.473	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.027	0.015	23.960	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.034	0.003	22.031	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.020	0.011	24.149	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.010	-0.037	26.738	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.927	-0.949	25.563	0.156	0.156	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.086	-0.047	23.932	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.044	0.000	29.281	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.017	-0.013	32.493	0.006	0.006	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.800	-0.872	35.141	0.053	0.053	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.002	-0.017	37.647	0.005	0.005	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.026	-0.010	41.001	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.035	0.019	43.449	0.002	0.002	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.100	-0.092	43.584	0.006	0.006	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.801	-0.856	47.996	0.053	0.053	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.083	-0.054	42.221	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	102	MET	0	-0.014	0.006	43.307	0.001	0.001	0.000	0.000	0.000	0.000
90	A	103	VAL	0	-0.009	-0.004	39.032	0.001	0.001	0.000	0.000	0.000	0.000
91	A	104	THR	0	0.001	0.006	35.163	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	105	ARG	1	0.797	0.869	35.896	-0.067	-0.067	0.000	0.000	0.000	0.000
93	A	106	GLN	0	0.033	0.006	30.548	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	107	ARG	1	0.743	0.796	34.702	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	108	GLY	0	0.019	-0.003	37.216	0.005	0.005	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.802	-0.859	37.997	0.061	0.061	0.000	0.000	0.000	0.000
97	A	110	LEU	0	-0.006	-0.007	32.803	0.003	0.003	0.000	0.000	0.000	0.000
98	A	111	LEU	0	-0.040	-0.009	34.992	0.008	0.008	0.000	0.000	0.000	0.000
99	A	112	MET	0	0.014	-0.004	35.742	0.006	0.006	0.000	0.000	0.000	0.000
100	A	113	ASN	0	0.014	0.003	36.609	0.006	0.006	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.031	0.026	30.041	0.003	0.003	0.000	0.000	0.000	0.000
102	A	115	PRO	0	0.001	-0.005	32.004	0.009	0.009	0.000	0.000	0.000	0.000
103	A	116	ALA	0	-0.015	0.003	33.022	0.006	0.006	0.000	0.000	0.000	0.000
104	A	117	LEU	0	0.005	0.000	32.827	0.003	0.003	0.000	0.000	0.000	0.000
105	A	118	ARG	1	0.889	0.928	23.814	-0.198	-0.198	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.931	0.969	30.219	-0.114	-0.114	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.018	-0.011	32.792	0.003	0.003	0.000	0.000	0.000	0.000
108	A	121	ASP	-1	-0.763	-0.838	27.970	0.165	0.165	0.000	0.000	0.000	0.000
109	A	122	ALA	0	0.007	0.006	29.105	0.003	0.003	0.000	0.000	0.000	0.000
110	A	123	MET	0	-0.012	0.012	30.034	0.001	0.001	0.000	0.000	0.000	0.000
111	A	124	LEU	0	0.004	0.015	31.899	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.007	-0.010	26.415	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	126	ASP	-1	-0.894	-0.944	29.768	0.193	0.193	0.000	0.000	0.000	0.000
114	A	127	THR	0	-0.073	-0.042	31.451	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	128	LEU	0	-0.013	-0.008	30.267	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	129	ASP	-1	-0.797	-0.865	27.479	0.214	0.214	0.000	0.000	0.000	0.000
117	A	130	ASN	0	-0.028	-0.031	29.784	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	131	PHE	0	0.010	0.019	32.270	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	132	ARG	1	0.787	0.878	27.849	-0.206	-0.206	0.000	0.000	0.000	0.000
120	A	133	GLY	0	0.006	0.011	30.841	0.004	0.004	0.000	0.000	0.000	0.000
121	A	134	HIS	0	-0.024	-0.022	34.220	0.000	0.000	0.000	0.000	0.000	0.000
122	A	135	ASN	0	-0.017	-0.023	33.902	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	136	GLU	-1	-0.779	-0.823	37.909	0.065	0.065	0.000	0.000	0.000	0.000
124	A	137	PHE	0	-0.006	0.003	37.225	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	138	TRP	0	-0.033	-0.013	39.983	0.003	0.003	0.000	0.000	0.000	0.000
126	A	139	TYR	0	0.051	0.024	38.622	0.000	0.000	0.000	0.000	0.000	0.000
127	A	140	VAL	0	-0.035	-0.009	41.475	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	161	LEU	0	0.057	0.024	41.758	0.000	0.000	0.000	0.000	0.000	0.000
129	A	162	PRO	0	-0.068	-0.024	39.948	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	163	PRO	0	0.034	0.005	43.275	0.004	0.004	0.000	0.000	0.000	0.000
131	A	164	VAL	0	0.014	0.013	42.400	0.000	0.000	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.872	0.934	44.474	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	166	VAL	0	0.058	0.049	44.576	0.004	0.004	0.000	0.000	0.000	0.000
134	A	167	PRO	0	0.018	-0.005	45.373	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	168	PRO	0	-0.029	-0.030	48.078	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	169	GLY	0	0.031	0.024	51.357	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	170	GLY	0	0.015	0.014	50.308	0.001	0.001	0.000	0.000	0.000	0.000
138	A	171	LEU	0	-0.059	-0.036	43.948	0.001	0.001	0.000	0.000	0.000	0.000
139	A	172	SER	0	-0.042	-0.065	44.266	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	173	GLU	-1	-0.738	-0.852	46.327	0.063	0.063	0.000	0.000	0.000	0.000
141	A	174	PRO	0	-0.027	-0.025	43.225	0.001	0.001	0.000	0.000	0.000	0.000
142	A	175	SER	0	0.013	-0.010	41.762	0.006	0.006	0.000	0.000	0.000	0.000
143	A	176	ARG	1	0.789	0.879	42.729	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	177	ARG	1	0.833	0.888	45.126	-0.069	-0.069	0.000	0.000	0.000	0.000
145	A	178	MET	0	-0.012	0.018	37.125	0.001	0.001	0.000	0.000	0.000	0.000
146	A	179	LEU	0	0.042	0.022	39.919	0.002	0.002	0.000	0.000	0.000	0.000
147	A	180	TYR	0	0.007	-0.008	41.920	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	181	PHE	0	-0.006	0.004	37.308	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	182	GLN	0	-0.001	-0.015	35.443	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	183	LYS	1	0.871	0.937	39.479	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	184	ASP	-1	-0.880	-0.916	42.250	0.077	0.077	0.000	0.000	0.000	0.000
152	A	185	SER	0	0.012	0.002	37.960	0.001	0.001	0.000	0.000	0.000	0.000
153	A	186	VAL	0	0.006	-0.004	36.892	0.002	0.002	0.000	0.000	0.000	0.000
154	A	187	THR	0	-0.028	-0.048	39.340	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	188	GLN	0	-0.097	-0.060	40.989	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	189	VAL	0	-0.002	-0.009	35.584	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	190	GLN	0	-0.036	-0.029	38.851	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	191	LYS	1	0.952	0.985	40.662	-0.062	-0.062	0.000	0.000	0.000	0.000
159	A	192	ALA	0	-0.004	0.003	39.987	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	193	ALA	0	0.012	0.010	37.371	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	194	MET	0	-0.010	0.005	39.023	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	195	ALA	0	-0.034	-0.009	42.138	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	196	ILE	0	0.019	0.007	37.611	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	197	ASN	0	-0.040	-0.015	38.769	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	198	ALA	0	-0.021	-0.017	40.610	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	199	GLN	0	-0.025	-0.012	42.161	0.001	0.001	0.000	0.000	0.000	0.000
167	A	200	VAL	0	0.014	0.024	38.491	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	201	LEU	0	0.012	-0.005	41.584	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	202	SER	0	-0.111	-0.055	43.406	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	203	GLU	-1	-0.866	-0.929	42.975	0.038	0.038	0.000	0.000	0.000	0.000
171	A	204	MET	0	-0.095	-0.012	39.599	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.809	-0.887	43.627	0.007	0.007	0.000	0.000	0.000	0.000
173	A	206	ILE	0	-0.013	-0.017	45.449	0.000	0.000	0.000	0.000	0.000	0.000
174	A	207	PRO	0	-0.004	-0.003	45.371	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	208	GLU	-1	-0.865	-0.936	47.897	0.001	0.001	0.000	0.000	0.000	0.000
176	A	209	SER	0	0.016	0.006	47.455	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	TYR	0	-0.012	-0.005	49.242	0.000	0.000	0.000	0.000	0.000	0.000
178	A	211	ILE	0	-0.007	-0.002	51.110	0.001	0.001	0.000	0.000	0.000	0.000
179	A	212	ASP	-1	-0.904	-0.950	53.744	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	213	SER	0	-0.147	-0.076	53.105	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	214	LEU	0	-0.014	0.007	54.442	0.001	0.001	0.000	0.000	0.000	0.000
182	A	215	PRO	0	-0.019	-0.017	57.107	0.000	0.000	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.945	0.963	60.652	0.001	0.001	0.000	0.000	0.000	0.000
184	A	217	ASN	0	-0.036	-0.022	63.488	0.000	0.000	0.000	0.000	0.000	0.000
185	A	218	GLY	0	0.142	0.075	62.065	0.000	0.000	0.000	0.000	0.000	0.000
186	A	219	ARG	1	0.838	0.909	63.137	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	220	ALA	0	-0.063	-0.028	63.780	0.000	0.000	0.000	0.000	0.000	0.000
188	A	221	SER	0	0.019	0.004	59.147	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	222	LEU	0	-0.022	-0.009	60.115	0.000	0.000	0.000	0.000	0.000	0.000
190	A	223	GLY	0	0.052	0.031	62.222	0.000	0.000	0.000	0.000	0.000	0.000
191	A	224	ASP	-1	-0.844	-0.927	65.288	0.005	0.005	0.000	0.000	0.000	0.000
192	A	225	SER	0	0.011	0.006	67.368	0.001	0.001	0.000	0.000	0.000	0.000
193	A	226	ILE	0	0.017	0.028	61.659	0.001	0.001	0.000	0.000	0.000	0.000
194	A	227	TYR	0	0.029	0.003	65.272	0.001	0.001	0.000	0.000	0.000	0.000
195	A	228	LYS	1	0.817	0.891	66.542	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	229	SER	0	0.007	-0.003	66.319	0.001	0.001	0.000	0.000	0.000	0.000
197	A	230	ILE	0	-0.001	0.009	61.552	0.001	0.001	0.000	0.000	0.000	0.000
198	A	231	THR	0	-0.094	-0.061	65.880	0.001	0.001	0.000	0.000	0.000	0.000
199	A	232	GLU	-1	-0.804	-0.860	68.885	0.011	0.011	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.972	-0.973	70.786	0.014	0.014	0.000	0.000	0.000	0.000
201	A	234	TRP	0	-0.004	-0.008	71.476	0.001	0.001	0.000	0.000	0.000	0.000
202	A	235	PHE	0	0.006	-0.017	62.583	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	236	ASP	-1	-0.775	-0.885	64.219	0.024	0.024	0.000	0.000	0.000	0.000
204	A	237	PRO	0	-0.005	0.004	60.024	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	238	GLU	-1	-0.798	-0.882	59.493	0.027	0.027	0.000	0.000	0.000	0.000
206	A	239	GLN	0	-0.002	-0.016	62.113	0.000	0.000	0.000	0.000	0.000	0.000
207	A	240	PHE	0	-0.052	-0.034	60.278	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	241	LEU	0	0.007	-0.010	57.398	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	242	ALA	0	-0.022	-0.006	61.366	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	243	MET	0	-0.076	-0.019	63.855	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	244	LEU	0	-0.014	-0.004	60.869	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	245	ASP	-1	-0.786	-0.853	60.686	0.009	0.009	0.000	0.000	0.000	0.000
213	A	246	MET	0	-0.022	-0.015	55.940	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	247	SER	0	-0.064	-0.054	56.395	0.001	0.001	0.000	0.000	0.000	0.000
215	A	248	THR	0	-0.008	-0.020	53.896	0.000	0.000	0.000	0.000	0.000	0.000
216	A	249	GLU	-1	-0.869	-0.936	46.935	0.016	0.016	0.000	0.000	0.000	0.000
217	A	250	HIS	0	0.034	0.015	51.265	0.000	0.000	0.000	0.000	0.000	0.000
218	A	251	LYS	1	0.823	0.910	52.343	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	252	VAL	0	0.027	0.021	52.202	0.000	0.000	0.000	0.000	0.000	0.000
220	A	253	LEU	0	0.016	0.014	47.895	0.001	0.001	0.000	0.000	0.000	0.000
221	A	254	ASP	-1	-0.879	-0.915	51.463	0.004	0.004	0.000	0.000	0.000	0.000
222	A	255	LEU	0	0.027	0.009	54.532	0.000	0.000	0.000	0.000	0.000	0.000
223	A	256	LYS	1	0.842	0.927	46.368	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	257	ASN	0	0.037	0.013	50.412	0.001	0.001	0.000	0.000	0.000	0.000
225	A	258	ARG	1	0.806	0.896	53.100	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	259	ILE	0	0.013	0.020	56.002	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	260	GLU	-1	-0.772	-0.869	49.888	0.019	0.019	0.000	0.000	0.000	0.000
228	A	261	ALA	0	0.024	0.014	53.989	0.000	0.000	0.000	0.000	0.000	0.000
229	A	262	SER	0	-0.028	-0.027	55.579	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	263	VAL	0	-0.005	0.008	54.988	0.000	0.000	0.000	0.000	0.000	0.000
231	A	264	VAL	0	-0.010	0.000	52.530	0.000	0.000	0.000	0.000	0.000	0.000
232	A	265	ILE	0	-0.010	-0.006	55.774	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	266	TRP	0	-0.031	-0.017	59.201	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	267	LYS	1	0.881	0.936	55.835	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	268	ARG	1	0.917	0.969	53.349	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	269	LYS	1	0.788	0.900	59.893	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	284	SER	0	-0.006	-0.019	71.156	0.000	0.000	0.000	0.000	0.000	0.000
238	A	285	LEU	0	0.013	0.005	66.040	0.000	0.000	0.000	0.000	0.000	0.000
239	A	286	GLU	-1	-0.892	-0.942	67.471	0.016	0.016	0.000	0.000	0.000	0.000
240	A	287	LYS	1	0.942	0.966	68.031	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	288	ARG	1	0.796	0.895	62.847	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	289	GLU	-1	-0.797	-0.901	62.692	0.017	0.017	0.000	0.000	0.000	0.000
243	A	290	LEU	0	-0.017	0.006	62.994	0.001	0.001	0.000	0.000	0.000	0.000
244	A	291	PHE	0	-0.025	-0.030	63.984	0.000	0.000	0.000	0.000	0.000	0.000
245	A	292	GLU	-1	-0.811	-0.912	59.595	0.016	0.016	0.000	0.000	0.000	0.000
246	A	293	GLU	-1	-0.845	-0.906	59.157	0.024	0.024	0.000	0.000	0.000	0.000
247	A	294	ARG	1	0.824	0.907	59.402	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	295	ALA	0	-0.012	-0.005	58.366	0.000	0.000	0.000	0.000	0.000	0.000
249	A	296	GLU	-1	-0.807	-0.901	54.729	0.024	0.024	0.000	0.000	0.000	0.000
250	A	297	THR	0	-0.024	-0.036	54.987	0.002	0.002	0.000	0.000	0.000	0.000
251	A	298	ILE	0	-0.025	-0.016	56.497	0.001	0.001	0.000	0.000	0.000	0.000
252	A	299	LEU	0	-0.021	-0.007	52.199	0.001	0.001	0.000	0.000	0.000	0.000
253	A	300	VAL	0	-0.005	0.007	51.751	0.002	0.002	0.000	0.000	0.000	0.000
254	A	301	LEU	0	-0.007	0.000	52.219	0.002	0.002	0.000	0.000	0.000	0.000
255	A	302	LEU	0	-0.035	-0.017	52.100	0.001	0.001	0.000	0.000	0.000	0.000
256	A	303	LYS	1	0.945	0.960	44.326	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	304	GLN	0	-0.051	-0.023	48.282	0.001	0.001	0.000	0.000	0.000	0.000
258	A	305	LYS	1	0.798	0.884	50.326	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	306	PHE	0	-0.022	-0.014	49.295	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	307	PRO	0	0.001	0.003	44.781	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	308	GLY	0	0.031	0.009	43.061	0.001	0.001	0.000	0.000	0.000	0.000
262	A	309	LEU	0	-0.053	-0.010	44.039	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	310	PRO	0	-0.004	0.001	43.538	0.002	0.002	0.000	0.000	0.000	0.000
264	A	311	GLN	0	-0.041	-0.039	40.015	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	312	SER	0	-0.058	-0.056	44.092	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	313	SER	0	-0.005	-0.026	45.889	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	314	LEU	0	-0.027	-0.004	47.415	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	315	ASP	-1	-0.755	-0.874	43.213	0.024	0.024	0.000	0.000	0.000	0.000
269	A	316	ILE	0	0.021	0.006	41.382	0.000	0.000	0.000	0.000	0.000	0.000
270	A	317	SER	0	0.004	0.004	42.111	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	318	LYS	1	0.826	0.888	43.214	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	319	ILE	0	-0.052	-0.020	37.276	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	320	GLN	0	-0.031	-0.026	38.366	0.000	0.000	0.000	0.000	0.000	0.000
274	A	321	PHE	0	0.019	0.020	40.069	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	322	ASN	0	0.016	0.020	37.441	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	323	LYS	1	0.803	0.882	37.820	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	324	ASP	-1	-0.784	-0.842	36.352	0.040	0.040	0.000	0.000	0.000	0.000
278	A	325	VAL	0	0.046	0.002	30.138	0.002	0.002	0.000	0.000	0.000	0.000
279	A	326	GLY	0	0.023	0.020	32.884	0.006	0.006	0.000	0.000	0.000	0.000
280	A	327	GLN	0	0.028	-0.009	34.358	0.002	0.002	0.000	0.000	0.000	0.000
281	A	328	ALA	0	-0.015	0.001	33.799	0.001	0.001	0.000	0.000	0.000	0.000
282	A	329	VAL	0	-0.011	0.000	29.575	0.002	0.002	0.000	0.000	0.000	0.000
283	A	330	LEU	0	0.002	0.000	32.151	0.006	0.006	0.000	0.000	0.000	0.000
284	A	331	GLU	-1	-0.709	-0.812	34.884	0.038	0.038	0.000	0.000	0.000	0.000
285	A	332	SER	0	-0.003	-0.016	32.207	0.002	0.002	0.000	0.000	0.000	0.000
286	A	333	TYR	0	-0.046	-0.066	28.366	0.004	0.004	0.000	0.000	0.000	0.000
287	A	334	SER	0	-0.024	-0.036	32.324	0.002	0.002	0.000	0.000	0.000	0.000
288	A	335	ARG	1	0.832	0.897	34.224	-0.034	-0.034	0.000	0.000	0.000	0.000
289	A	336	ILE	0	-0.046	-0.021	30.285	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	337	LEU	0	-0.025	-0.011	30.697	0.002	0.002	0.000	0.000	0.000	0.000
291	A	338	GLU	-1	-0.811	-0.915	34.252	0.055	0.055	0.000	0.000	0.000	0.000
292	A	339	SER	0	0.045	0.039	36.644	0.000	0.000	0.000	0.000	0.000	0.000
293	A	340	LEU	0	-0.014	0.003	31.098	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	341	ALA	0	0.002	0.009	35.524	0.001	0.001	0.000	0.000	0.000	0.000
295	A	342	TYR	0	0.061	0.020	37.620	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	343	THR	0	-0.028	-0.008	37.516	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	344	VAL	0	0.003	-0.013	34.752	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	345	MET	0	-0.046	-0.020	38.074	0.001	0.001	0.000	0.000	0.000	0.000
299	A	346	SER	0	0.003	-0.008	41.424	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	347	ARG	1	0.823	0.904	38.627	-0.045	-0.045	0.000	0.000	0.000	0.000
301	A	348	ILE	0	-0.036	-0.012	38.641	0.000	0.000	0.000	0.000	0.000	0.000
302	A	349	GLU	-1	-0.845	-0.928	42.284	0.050	0.050	0.000	0.000	0.000	0.000
303	A	350	ASP	-1	-0.841	-0.909	43.705	0.038	0.038	0.000	0.000	0.000	0.000
304	A	351	VAL	0	-0.023	-0.011	41.902	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	352	LEU	0	0.005	0.009	45.161	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	353	TYR	0	0.005	0.021	47.559	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	354	THR	0	-0.006	-0.033	47.287	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	355	ASP	-1	-0.765	-0.867	47.921	0.050	0.050	0.000	0.000	0.000	0.000
309	A	356	THR	0	-0.051	-0.032	49.917	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	357	LEU	0	-0.022	-0.014	52.785	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	358	ALA	0	0.006	0.011	51.438	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	359	LEU	0	-0.031	-0.028	51.851	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	360	LYS	1	0.851	0.935	55.042	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	361	GLN	0	-0.049	0.000	54.957	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	362	THR	0	-0.065	-0.016	55.174	-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:SER)