FMO DATABASE

FMODB ID: 2NL3R

Calculation Name: 1BDF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BDF

Chain ID: A

ChEMBL ID:

UniProt ID: P0A7Z4

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2499285.911538
FMO2-HF: Nuclear repulsion	2410420.013876
FMO2-HF: Total energy	-88865.897662
FMO2-MP2: Total energy	-89125.792235

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:GLN)

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

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.
-17.612	-16.451	9.554	-5.012	-5.704	0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.032

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	SER	0	-0.005	-0.016	1.831	-12.310	-11.511	9.455	-4.959	-5.295	0.034
4	A	5	VAL	0	-0.022	-0.007	3.598	-3.878	-3.516	0.099	-0.053	-0.409	0.003
5	A	6	THR	0	-0.036	-0.014	6.555	-0.955	-0.955	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.908	-0.943	7.849	2.872	2.872	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.012	0.010	7.185	-0.420	-0.420	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.015	-0.012	10.911	0.063	0.063	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.844	0.908	10.317	-1.949	-1.949	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.034	0.032	14.787	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.935	0.950	17.978	-0.469	-0.469	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.018	0.009	20.780	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.081	-0.046	24.169	0.013	0.013	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.864	-0.923	26.659	0.177	0.177	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.035	-0.028	28.943	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.771	-0.864	31.619	0.121	0.121	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.019	-0.008	34.466	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.040	-0.009	36.088	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.014	-0.013	38.502	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.016	-0.014	38.796	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.003	0.008	37.915	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.055	-0.016	35.683	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.001	0.012	32.984	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.818	0.900	30.864	-0.125	-0.125	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.015	0.027	25.596	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.032	-0.018	26.012	0.012	0.012	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.018	-0.001	20.360	0.014	0.014	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.862	-0.950	21.924	0.370	0.370	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.016	-0.027	18.434	0.013	0.013	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.015	0.010	16.112	0.083	0.083	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.728	-0.832	12.733	1.053	1.053	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.822	0.881	15.983	-0.499	-0.499	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.026	0.022	15.770	0.035	0.035	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.005	-0.001	9.677	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.038	0.028	15.390	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.084	0.021	19.037	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.077	-0.032	13.139	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.022	0.000	13.856	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.056	0.032	17.226	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.030	-0.017	19.643	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.009	0.017	16.843	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.036	0.012	18.914	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.935	0.972	21.075	-0.083	-0.083	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.011	-0.001	21.639	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.002	0.025	20.197	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.025	-0.022	23.426	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.036	-0.007	26.221	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.062	-0.038	25.619	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.029	-0.018	24.856	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	51	MET	0	-0.036	0.022	26.266	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.039	-0.034	27.724	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.076	0.035	30.860	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	CYS	0	-0.031	-0.019	34.020	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.038	0.029	37.595	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.011	0.009	40.589	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.058	-0.044	41.426	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.836	-0.919	44.629	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.017	-0.018	48.173	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.862	-0.924	51.335	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.052	0.014	54.625	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.813	-0.876	57.351	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.040	-0.029	60.861	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.023	0.005	58.527	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.005	-0.001	59.996	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.002	-0.016	56.302	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.858	-0.942	54.453	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.039	-0.016	57.007	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.055	-0.016	60.319	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.072	0.035	60.952	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.855	0.912	61.958	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.892	-0.946	64.265	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.018	0.007	66.186	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.042	-0.023	60.436	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.068	-0.033	60.037	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.755	-0.845	57.186	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.856	-0.932	57.989	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.009	-0.010	56.132	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.010	-0.003	53.596	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.898	-0.942	53.280	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.001	-0.004	53.436	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.024	-0.017	50.734	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.045	-0.030	48.506	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.026	-0.019	48.592	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.002	-0.004	48.373	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.836	0.925	44.587	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.023	-0.003	43.507	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.060	-0.020	44.913	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.008	0.005	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.031	-0.024	40.896	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.772	0.865	34.091	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.012	-0.005	37.379	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.030	-0.032	36.518	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.012	0.006	35.502	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	LYN	0	-0.027	-0.016	36.575	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.872	-0.930	34.721	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.849	-0.927	37.524	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.024	0.022	41.271	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.011	-0.004	44.027	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.052	0.039	45.249	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.021	-0.018	48.985	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.031	0.025	52.709	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.006	0.013	54.791	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.840	0.918	58.533	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.015	-0.008	60.578	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.005	0.018	64.309	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.040	-0.020	64.903	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.000	0.003	63.110	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.019	-0.005	57.517	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.030	-0.006	55.948	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.023	-0.037	53.045	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.065	0.015	48.431	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.024	-0.013	50.528	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.806	-0.873	52.329	0.016	0.016	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.041	-0.015	48.951	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.080	-0.048	52.058	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	HIS	0	-0.015	-0.011	49.671	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.831	-0.929	45.470	0.007	0.007	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.066	-0.025	46.091	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.862	-0.914	41.332	0.013	0.013	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.041	-0.026	41.081	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.846	-0.902	39.061	0.052	0.052	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.009	-0.013	42.125	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.001	0.007	39.668	0.002	0.002	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.855	0.930	42.752	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.053	0.030	45.757	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.006	-0.014	48.216	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	HIS	0	0.003	-0.001	47.636	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.024	-0.012	49.773	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.026	-0.010	50.171	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.037	-0.015	53.341	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.060	-0.050	57.157	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.006	0.022	60.545	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.007	-0.012	63.640	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.875	-0.952	66.916	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.887	-0.949	68.389	0.011	0.011	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.090	-0.049	69.602	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.042	0.017	65.978	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.015	-0.012	63.853	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.039	-0.021	57.927	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.008	0.003	58.807	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.002	0.001	53.971	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.760	0.844	52.017	0.009	0.009	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.003	-0.005	47.478	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.773	0.902	44.344	0.028	0.028	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.013	0.001	41.035	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.003	-0.006	39.352	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.782	0.880	33.168	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.016	0.001	34.423	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.867	0.924	25.740	0.057	0.057	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.035	0.031	31.850	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.015	-0.007	33.221	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.003	-0.001	36.480	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.062	0.021	38.998	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.059	0.041	42.693	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.020	0.008	45.077	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.126	-0.079	40.224	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.828	0.911	41.444	0.027	0.027	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.010	0.024	45.645	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	HIS	0	-0.039	-0.003	46.701	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.038	-0.049	49.579	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.802	-0.870	52.446	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.959	-0.989	52.664	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.944	-0.956	55.831	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.969	-0.986	59.114	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.754	0.822	59.574	0.025	0.025	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.037	0.007	57.636	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.095	0.040	52.908	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.004	0.008	55.389	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.781	0.884	54.614	0.014	0.014	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.001	-0.002	53.061	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.038	0.047	47.328	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.010	0.002	45.777	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.843	-0.904	43.368	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.061	0.040	40.104	0.004	0.004	0.000	0.000	0.000	0.000
175	A	176	CYS	0	-0.046	-0.033	38.772	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.004	-0.001	35.119	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.012	-0.004	32.644	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.004	0.011	31.227	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.036	0.002	29.555	0.011	0.011	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.792	-0.881	32.891	0.028	0.028	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.749	0.822	32.719	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.018	0.010	26.549	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.052	-0.019	29.006	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.053	-0.040	22.763	0.016	0.016	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.019	0.002	26.687	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.005	-0.016	21.510	0.012	0.012	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.858	-0.930	23.946	0.232	0.232	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.023	0.017	24.742	0.019	0.019	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.006	0.020	23.248	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.822	0.887	25.351	-0.321	-0.321	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.052	0.035	22.210	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.904	-0.936	25.092	0.309	0.309	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.082	-0.044	18.670	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.780	0.836	15.589	-0.830	-0.830	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.022	0.014	22.995	-0.048	-0.048	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.850	-0.898	20.720	0.438	0.438	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.003	0.004	18.250	0.083	0.083	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.859	-0.926	20.217	0.328	0.328	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.874	0.941	21.486	-0.215	-0.215	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.047	-0.005	19.852	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.005	0.011	22.921	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.018	-0.027	22.343	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.871	-0.935	26.830	0.104	0.104	0.000	0.000	0.000	0.000
204	A	205	MET	0	-0.050	-0.036	27.805	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.776	-0.846	31.432	0.057	0.057	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.030	-0.031	33.446	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.043	0.024	35.428	0.005	0.005	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.022	0.003	36.786	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.113	-0.061	36.145	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.030	-0.010	29.124	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.815	-0.874	32.162	0.087	0.087	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.018	-0.013	30.050	0.004	0.004	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.816	-0.894	26.335	0.212	0.212	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.845	-0.928	26.111	0.085	0.085	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.039	0.025	26.393	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	217	ILE	0	0.020	0.000	22.154	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.816	0.889	21.993	-0.205	-0.205	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.804	0.884	21.632	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.065	0.020	22.232	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.014	-0.022	17.833	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.068	-0.041	17.287	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.020	0.014	18.435	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.056	-0.027	14.438	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.014	-0.011	13.814	-0.059	-0.059	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.728	-0.842	14.518	-0.122	-0.122	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.065	-0.031	16.641	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.062	-0.037	10.689	-0.098	-0.098	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.903	-0.949	11.516	-0.358	-0.358	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.065	-0.027	12.775	-0.076	-0.076	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.066	-0.030	8.867	-0.123	-0.123	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.049	-0.001	7.449	-0.428	-0.428	0.000	0.000	0.000	0.000

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