FMO DATABASE

FMODB ID: MN91Z

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	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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2503514.551731
FMO2-HF: Nuclear repulsion	2414651.683468
FMO2-HF: Total energy	-88862.868263
FMO2-MP2: Total energy	-89123.086585

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.
-5.066	-2.066	1.291	-1.494	-2.797	0.004

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 : -0.003 / q_NPA : -0.015

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	-0.014	-0.008	2.472	-1.737	0.989	1.281	-1.395	-2.612	0.004
4	A	5	VAL	0	0.031	0.008	4.033	-1.136	-0.862	0.010	-0.099	-0.185	0.000
5	A	6	THR	0	-0.075	-0.056	7.503	0.151	0.151	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.914	-0.934	8.215	2.669	2.669	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.062	0.021	7.601	-0.222	-0.222	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.020	-0.011	11.111	-0.179	-0.179	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.848	0.932	9.523	-0.880	-0.880	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.038	0.033	14.841	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.931	0.939	17.958	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.004	0.001	20.732	0.023	0.023	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.070	-0.038	24.046	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.919	-0.946	26.339	0.030	0.030	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.011	-0.018	28.963	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.892	-0.940	31.500	0.021	0.021	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.019	-0.027	34.547	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.003	0.008	36.415	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.039	-0.037	38.592	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.005	-0.002	38.897	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.001	0.003	37.547	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.008	0.010	35.567	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.005	0.001	32.602	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.941	0.982	31.079	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.022	0.024	25.775	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.028	0.015	25.881	0.009	0.009	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.004	-0.002	20.182	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.927	-0.981	22.444	0.171	0.171	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.002	-0.007	18.653	0.025	0.025	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.018	0.030	17.020	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.754	-0.836	13.218	0.827	0.827	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.964	0.983	16.311	-0.422	-0.422	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.006	0.008	16.028	0.075	0.075	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.009	-0.018	10.259	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.020	0.019	16.176	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.093	0.022	19.743	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.032	0.020	13.465	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.027	0.010	14.087	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.035	0.014	17.373	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.073	-0.070	19.914	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.007	0.014	16.887	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.044	0.005	18.916	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.942	0.991	21.114	0.023	0.023	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.013	-0.001	21.969	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.001	0.018	19.726	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.019	-0.024	23.386	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.033	-0.014	26.245	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.059	-0.027	26.124	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.043	-0.010	24.550	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	51	MET	0	-0.042	0.016	26.319	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.053	-0.050	27.678	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.094	0.041	30.766	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	CYS	0	-0.059	-0.035	34.088	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.031	0.012	37.493	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.012	0.022	40.277	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.059	-0.037	41.369	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.849	-0.935	44.352	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.012	-0.010	47.942	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.910	-0.965	51.062	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.000	-0.015	54.307	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.833	-0.912	57.186	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.055	-0.028	60.575	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.008	0.003	58.511	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.013	-0.004	59.513	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.022	-0.001	57.178	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.880	-0.953	53.878	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.073	-0.033	57.175	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.042	-0.010	60.253	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.040	0.018	60.798	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.938	0.955	61.715	0.051	0.051	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.922	-0.948	63.967	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.005	-0.008	66.330	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.073	-0.037	59.954	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.086	-0.039	59.945	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.789	-0.888	56.939	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.853	-0.940	58.274	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.031	-0.012	56.013	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.006	0.010	54.058	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.886	-0.944	53.384	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.016	-0.002	53.406	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.002	-0.005	50.574	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.033	-0.032	48.346	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.017	-0.007	48.680	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.038	-0.028	48.369	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.870	0.955	44.706	0.072	0.072	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.053	-0.008	43.616	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.046	-0.015	44.945	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.012	0.012	40.984	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.017	-0.023	40.769	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.844	0.948	34.060	0.103	0.103	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.038	0.001	37.638	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.060	0.014	36.365	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.026	-0.002	34.764	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	95	LYN	0	0.013	0.018	35.651	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.871	-0.952	34.528	-0.215	-0.215	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.938	-1.006	37.345	-0.134	-0.134	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.002	0.028	41.066	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.005	-0.002	43.752	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.032	0.020	45.370	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.009	0.053	48.937	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.024	0.014	52.727	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.002	0.005	54.677	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.940	0.969	58.059	0.048	0.048	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.037	0.015	60.288	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.020	-0.004	63.986	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.011	0.029	65.204	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.024	-0.014	62.675	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.044	-0.031	57.147	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.022	0.002	55.532	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.019	-0.027	52.718	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.027	0.003	48.358	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.040	-0.026	50.240	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.873	-0.934	51.864	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.062	-0.022	48.633	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.090	-0.099	51.768	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	HIS	0	-0.016	-0.015	49.503	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.862	-0.931	46.057	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.054	-0.021	45.762	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.968	-0.984	40.884	-0.130	-0.130	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.061	-0.037	41.427	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.832	-0.893	39.438	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.040	-0.039	42.127	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.039	0.026	39.487	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.922	0.968	42.748	0.056	0.056	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.060	0.030	45.784	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.013	-0.009	48.234	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.079	-0.044	47.756	0.006	0.006	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.014	0.003	49.909	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.010	0.010	50.431	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.031	-0.020	53.244	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.018	0.001	57.045	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.043	0.018	60.472	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.014	-0.012	63.404	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.861	-0.940	66.638	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.924	-0.988	68.003	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.119	-0.042	69.714	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.003	0.034	65.800	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.009	-0.034	63.434	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.025	-0.022	57.605	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.009	-0.004	58.453	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.014	0.002	53.878	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.842	0.905	51.907	0.074	0.074	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.006	-0.002	47.165	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.901	0.975	44.380	0.117	0.117	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.010	0.011	40.835	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.049	0.024	39.182	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.801	0.917	32.671	0.184	0.184	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.004	0.002	33.805	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.892	0.930	26.797	0.263	0.263	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.030	0.026	32.216	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.027	-0.002	33.476	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.005	0.017	36.353	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.045	0.004	38.831	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.082	0.058	42.504	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.016	0.004	45.279	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.164	-0.093	40.167	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.878	0.942	41.772	0.111	0.111	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.013	0.029	45.476	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	HIS	0	-0.019	-0.005	47.345	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.048	-0.053	49.632	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.794	-0.869	52.210	-0.075	-0.075	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.978	-0.995	52.476	-0.103	-0.103	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.907	-0.961	55.694	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-1.002	-1.005	58.962	-0.063	-0.063	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.737	0.859	59.421	0.067	0.067	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.002	0.002	57.314	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.081	0.039	53.142	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.004	0.017	54.991	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.775	0.892	54.321	0.077	0.077	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.032	0.004	52.702	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.075	0.072	47.509	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.018	-0.005	45.678	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.871	-0.950	43.722	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.034	0.027	39.961	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	CYS	0	-0.022	-0.035	38.483	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.009	-0.016	34.859	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.033	-0.007	32.744	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.019	0.032	31.351	0.009	0.009	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.031	-0.017	29.721	0.009	0.009	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.830	-0.901	32.764	-0.083	-0.083	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.886	0.935	32.871	0.037	0.037	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.012	0.003	26.661	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.021	-0.006	29.402	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.048	-0.031	23.488	0.007	0.007	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.004	0.004	26.925	0.013	0.013	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.042	-0.036	22.267	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.854	-0.941	24.630	0.117	0.117	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.033	0.034	25.079	0.011	0.011	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.011	0.005	23.679	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.896	0.927	25.663	-0.203	-0.203	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.057	0.027	22.772	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.938	-0.957	25.639	0.176	0.176	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.018	-0.003	18.779	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.773	0.840	15.624	-0.664	-0.664	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.008	-0.018	22.536	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.947	-0.951	19.825	0.474	0.474	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.053	-0.035	17.871	0.065	0.065	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.892	-0.948	20.576	0.272	0.272	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.915	0.973	21.882	-0.117	-0.117	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.043	0.002	20.265	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.011	0.000	23.384	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.037	-0.033	22.552	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.925	-0.960	27.007	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	MET	0	-0.051	-0.030	28.104	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.884	-0.936	31.668	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.080	-0.038	33.372	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.174	0.152	35.070	0.006	0.006	0.000	0.000	0.000	0.000
208	A	209	GLY	0	-0.014	-0.030	36.822	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.119	-0.117	36.326	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.028	-0.008	29.224	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.901	-0.952	31.423	-0.089	-0.089	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.055	-0.014	30.092	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.885	-0.959	25.892	-0.105	-0.105	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.842	-0.923	25.857	-0.165	-0.165	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.043	0.023	26.477	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.007	-0.007	22.093	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.892	0.937	21.721	0.174	0.174	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.967	1.013	21.889	0.294	0.294	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.041	0.011	21.926	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.013	-0.023	17.610	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.038	-0.036	17.239	-0.070	-0.070	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.013	0.021	18.560	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.031	-0.015	14.669	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.027	-0.036	13.384	-0.088	-0.088	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.888	-0.955	13.799	-0.697	-0.697	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.052	-0.006	16.022	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.099	-0.054	10.212	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.864	-0.926	11.083	-1.227	-1.227	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.053	-0.016	12.171	-0.160	-0.160	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.079	-0.041	8.662	-0.031	-0.031	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.060	-0.005	6.971	-0.858	-0.858	0.000	0.000	0.000	0.000

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