FMO DATABASE

FMODB ID: 2J7NR

Calculation Name: 3NBI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NBI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H9A7

Base Structure: X-ray

Registration Date: 2023-06-21

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2011426.582082
FMO2-HF: Nuclear repulsion	1935247.183564
FMO2-HF: Total energy	-76179.398518
FMO2-MP2: Total energy	-76402.947859

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:ASN)

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

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.
-12.541	-7.833	0.204	-1.9	-3.012	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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	4	THR	0	0.087	0.044	3.640	-1.917	0.312	-0.001	-1.022	-1.206	0.000
4	A	5	SER	0	-0.082	-0.032	2.838	-1.269	-0.406	0.136	-0.296	-0.703	-0.001
5	A	6	ILE	0	0.016	0.010	3.284	-1.595	-0.198	0.072	-0.559	-0.910	0.003
6	A	7	ALA	0	0.071	0.022	6.096	-0.491	-0.491	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.046	0.031	7.523	-0.152	-0.152	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.888	0.944	7.361	-3.154	-3.154	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.036	0.013	10.179	-0.189	-0.189	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.920	-0.954	11.931	0.516	0.516	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.046	-0.030	12.881	-0.132	-0.132	0.000	0.000	0.000	0.000
12	A	13	TRP	0	-0.033	-0.023	14.458	-0.086	-0.086	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.030	0.016	16.085	-0.090	-0.090	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.000	0.019	17.901	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.061	-0.040	18.948	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.060	-0.020	20.030	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.034	-0.030	20.280	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	19	HIS	1	0.850	0.932	22.782	-0.354	-0.354	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.020	0.024	20.091	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.931	0.960	19.735	-0.260	-0.260	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.022	0.011	16.046	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.055	0.043	17.356	0.045	0.045	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.053	0.016	13.008	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.026	0.005	13.205	0.020	0.020	0.000	0.000	0.000	0.000
25	A	26	TRP	0	0.071	0.037	15.091	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.004	-0.001	11.703	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.929	-0.981	8.605	0.825	0.825	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.001	0.010	10.727	-0.187	-0.187	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.037	0.000	13.335	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.020	-0.028	7.785	0.043	0.043	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.027	-0.020	8.816	-0.524	-0.524	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.034	0.026	10.598	-0.122	-0.122	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.003	-0.006	11.891	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.073	-0.037	4.762	-0.235	-0.176	-0.001	-0.002	-0.056	0.000
35	A	36	GLU	-1	-0.974	-0.995	10.199	-0.983	-0.983	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.920	-0.937	12.920	-0.294	-0.294	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.094	-0.059	12.150	0.088	0.088	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.030	-0.006	13.036	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.022	0.005	8.976	-0.520	-0.520	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.048	0.022	3.939	0.006	0.054	-0.001	-0.012	-0.035	0.000
41	A	42	ASN	0	-0.080	-0.055	4.482	-1.966	-1.854	-0.001	-0.009	-0.102	0.000
42	A	43	LEU	0	0.030	0.029	6.327	0.411	0.411	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.018	-0.007	7.823	0.661	0.661	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.031	-0.011	7.638	0.737	0.737	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.029	-0.016	9.623	-0.258	-0.258	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.027	-0.026	12.539	-0.178	-0.178	0.000	0.000	0.000	0.000
47	A	48	MET	0	0.056	0.060	8.585	0.010	0.010	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.042	0.013	11.449	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.917	0.960	13.712	-0.482	-0.482	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.065	0.032	14.426	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.051	0.036	12.645	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.051	-0.032	15.706	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.921	-0.970	18.825	0.165	0.165	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.056	0.027	17.401	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	56	TRP	0	0.020	0.024	19.709	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.046	-0.033	21.319	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.006	0.017	23.044	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.037	-0.037	22.276	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.788	-0.893	24.697	0.077	0.077	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.028	-0.040	25.018	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.848	0.923	26.317	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.910	-0.942	23.675	0.030	0.030	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.126	-0.065	20.953	0.010	0.010	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.925	-0.956	22.641	0.079	0.079	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.028	-0.023	20.591	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.036	-0.004	24.041	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.072	-0.039	24.071	0.023	0.023	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.065	-0.042	27.333	0.007	0.007	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.041	-0.014	30.928	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.900	-0.953	32.423	0.106	0.106	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.099	0.048	33.972	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.080	-0.048	35.868	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.029	-0.027	37.824	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.946	-0.958	40.169	0.077	0.077	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.031	0.003	40.043	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.004	-0.003	43.507	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.924	0.937	45.823	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.009	0.019	42.977	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.899	-0.935	40.566	0.113	0.113	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.005	0.017	33.796	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.045	0.017	34.897	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.004	0.027	31.089	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.057	-0.037	27.478	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.002	-0.029	27.744	0.014	0.014	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.005	0.009	25.274	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.002	-0.006	26.921	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.052	0.032	29.067	0.013	0.013	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.040	-0.024	31.023	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.047	0.045	33.790	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.058	0.029	35.620	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.009	0.002	38.899	0.007	0.007	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.066	0.040	41.468	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.772	-0.899	45.106	0.057	0.057	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.015	0.001	47.758	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.054	-0.018	50.147	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.017	-0.016	52.322	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.006	-0.007	51.715	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.051	0.036	54.616	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.016	0.001	56.440	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.029	-0.016	57.886	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.015	-0.015	58.180	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.061	0.023	59.566	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	GLN	0	0.016	0.012	62.213	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.869	0.931	61.710	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.015	-0.014	63.629	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.918	0.980	66.505	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.043	-0.010	68.236	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.959	0.991	66.848	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.038	0.014	87.626	0.000	0.000	0.000	0.000	0.000	0.000
110	A	121	GLN	0	-0.021	-0.025	84.204	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	VAL	0	0.011	0.017	80.277	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.032	-0.024	78.307	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	PRO	0	0.020	0.014	75.253	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	LYS	1	0.933	0.970	72.676	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	126	PRO	0	-0.038	-0.046	69.772	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	TRP	0	0.056	0.033	61.993	0.000	0.000	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.906	-0.943	64.145	0.039	0.039	0.000	0.000	0.000	0.000
118	A	129	ALA	0	-0.063	-0.022	59.537	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.955	0.983	55.010	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	131	PRO	0	-0.006	0.003	56.064	0.002	0.002	0.000	0.000	0.000	0.000
121	A	132	SER	0	0.027	0.008	51.388	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	133	ARG	1	0.792	0.882	43.647	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	134	MET	0	-0.037	-0.023	47.899	0.001	0.001	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.007	0.010	42.143	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	136	MET	0	-0.034	-0.013	43.958	0.005	0.005	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.003	-0.017	37.321	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	138	GLN	0	-0.018	-0.005	39.008	0.003	0.003	0.000	0.000	0.000	0.000
128	A	139	LEU	0	-0.014	-0.021	34.606	0.002	0.002	0.000	0.000	0.000	0.000
129	A	140	THR	0	0.039	0.019	31.216	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	141	ASP	-1	-0.728	-0.864	28.306	0.147	0.147	0.000	0.000	0.000	0.000
131	A	142	GLY	0	-0.005	-0.005	27.689	0.010	0.010	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.028	0.003	27.414	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	144	VAL	0	-0.016	-0.009	30.739	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	145	GLN	0	-0.023	-0.017	33.635	0.004	0.004	0.000	0.000	0.000	0.000
135	A	146	ILE	0	-0.013	-0.010	35.965	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	147	GLN	0	0.049	0.037	38.289	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	148	GLY	0	0.033	0.021	39.560	0.006	0.006	0.000	0.000	0.000	0.000
138	A	149	MET	0	-0.008	0.006	40.469	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.735	-0.831	43.201	0.086	0.086	0.000	0.000	0.000	0.000
140	A	151	TYR	0	-0.039	-0.024	44.422	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	152	GLN	0	-0.026	-0.013	45.524	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	PRO	0	0.001	-0.003	45.400	0.002	0.002	0.000	0.000	0.000	0.000
143	A	154	ILE	0	0.034	0.009	39.831	0.005	0.005	0.000	0.000	0.000	0.000
144	A	155	PRO	0	-0.014	-0.018	42.242	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	ILE	0	-0.030	-0.007	35.891	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.006	0.020	37.007	0.001	0.001	0.000	0.000	0.000	0.000
147	A	158	HIS	0	0.012	-0.023	38.147	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	159	SER	0	0.012	-0.030	40.689	0.002	0.002	0.000	0.000	0.000	0.000
149	A	160	ASP	-1	-0.885	-0.925	40.819	0.045	0.045	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.143	-0.050	35.262	0.001	0.001	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.067	0.050	33.497	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	163	PRO	0	0.040	0.044	34.671	0.011	0.011	0.000	0.000	0.000	0.000
153	A	164	GLY	0	0.064	0.008	31.442	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.063	-0.049	30.087	0.015	0.015	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.781	0.899	25.786	-0.126	-0.126	0.000	0.000	0.000	0.000
156	A	167	ILE	0	-0.025	-0.029	29.519	0.002	0.002	0.000	0.000	0.000	0.000
157	A	168	LEU	0	-0.049	-0.023	27.750	0.011	0.011	0.000	0.000	0.000	0.000
158	A	169	ILE	0	0.021	0.008	30.598	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	170	TYR	0	-0.031	-0.035	31.376	0.016	0.016	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.017	0.018	33.228	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	172	ASN	0	-0.097	-0.060	35.494	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	173	ILE	0	0.015	0.003	36.083	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	174	SER	0	0.029	0.026	39.623	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	PHE	0	0.004	0.010	39.790	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	ARG	1	0.886	0.921	42.938	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.030	-0.024	45.568	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	GLY	0	0.085	0.054	41.730	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	179	VAL	0	-0.030	-0.009	41.740	0.001	0.001	0.000	0.000	0.000	0.000
169	A	180	LEU	0	0.015	-0.004	36.421	0.001	0.001	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.063	-0.040	41.064	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.012	0.009	37.970	0.005	0.005	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.912	0.956	40.924	-0.109	-0.109	0.000	0.000	0.000	0.000
173	A	184	PRO	0	0.017	0.000	40.280	0.006	0.006	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.912	-0.957	38.766	0.127	0.127	0.000	0.000	0.000	0.000
175	A	186	ASN	0	-0.066	-0.033	36.543	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	187	VAL	0	0.014	0.007	35.108	0.005	0.005	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.968	0.990	28.075	-0.245	-0.245	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.004	0.005	31.995	0.006	0.006	0.000	0.000	0.000	0.000
179	A	190	LEU	0	-0.072	-0.043	25.965	0.011	0.011	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.002	0.016	27.779	0.006	0.006	0.000	0.000	0.000	0.000
181	A	192	GLY	0	0.039	0.019	27.580	0.007	0.007	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.947	-0.980	28.227	0.043	0.043	0.000	0.000	0.000	0.000
183	A	194	VAL	0	-0.002	0.010	28.268	0.003	0.003	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.879	-0.937	29.538	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	196	ALA	0	0.059	0.012	30.330	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	197	LEU	0	-0.009	-0.010	32.147	0.002	0.002	0.000	0.000	0.000	0.000
187	A	198	LEU	0	-0.048	-0.023	32.993	0.001	0.001	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.938	-0.966	34.447	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.966	-0.972	36.438	0.018	0.018	0.000	0.000	0.000	0.000
190	A	201	TYR	0	-0.010	-0.029	36.614	0.002	0.002	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.061	-0.001	40.144	0.001	0.001	0.000	0.000	0.000	0.000
192	A	203	GLN	0	-0.097	-0.042	41.463	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-1.015	-1.009	43.932	0.028	0.028	0.000	0.000	0.000	0.000

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