FMO DATABASE

FMODB ID: VR481

Calculation Name: 1B35-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B35

Chain ID: A

ChEMBL ID:

UniProt ID: P13418

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	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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3089802.846009
FMO2-HF: Nuclear repulsion	2987785.478327
FMO2-HF: Total energy	-102017.367682
FMO2-MP2: Total energy	-102311.651313

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:1:VAL)

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

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.
-7.981	-8.17	8.359	-4.013	-4.155	-0.035

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.031

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	3	GLY	0	0.002	-0.002	3.869	0.955	2.665	-0.017	-0.874	-0.819	0.000
4	A	4	GLU	-1	-0.958	-0.978	6.143	-0.450	-0.450	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.859	-0.931	7.954	-0.872	-0.872	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.060	-0.032	1.877	-7.294	-10.189	8.277	-2.933	-2.449	-0.036
7	A	7	GLN	0	-0.045	-0.006	5.938	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.002	0.002	7.888	0.048	0.048	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.009	0.020	11.013	0.060	0.060	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.880	0.930	14.700	0.247	0.247	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.001	-0.018	17.266	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.811	-0.899	13.776	-0.365	-0.365	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.032	0.018	13.831	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.079	-0.050	15.002	0.028	0.028	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.081	-0.041	17.525	0.053	0.053	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.021	-0.003	16.043	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.018	0.001	10.712	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.056	-0.041	9.228	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.032	0.010	4.520	-0.075	0.013	-0.001	-0.004	-0.082	0.000
20	A	20	ILE	0	0.006	0.006	3.002	-0.549	0.210	0.101	-0.176	-0.683	0.001
21	A	21	SER	0	0.010	0.012	4.240	-0.277	-0.128	-0.001	-0.026	-0.122	0.000
22	A	22	ILE	0	0.043	0.014	5.424	0.162	0.162	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.881	-0.926	6.461	0.160	0.160	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.029	-0.008	6.646	0.085	0.085	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.097	-0.059	7.589	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.917	0.957	10.124	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.083	0.052	10.410	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.062	-0.051	13.144	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.014	-0.002	16.982	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.070	0.050	20.375	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.113	0.026	24.169	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.001	0.000	26.751	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.018	0.003	24.345	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.043	0.030	25.398	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.006	-0.010	29.933	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.005	0.004	31.304	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.064	-0.034	30.889	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.041	-0.002	30.050	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.019	0.017	33.397	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.952	-0.972	33.559	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.829	0.906	25.692	0.067	0.067	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	0.017	29.266	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.038	-0.031	26.500	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.007	0.001	27.068	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.061	0.033	28.173	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.908	0.941	31.241	0.086	0.086	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.024	0.011	31.498	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.014	0.008	30.940	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.031	-0.017	34.507	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.810	0.903	37.133	0.062	0.062	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.927	0.976	37.195	0.063	0.063	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.001	-0.005	40.895	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.008	0.004	43.340	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.003	0.001	44.333	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.022	-0.018	45.949	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.061	0.027	47.936	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.906	-0.970	49.492	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.009	0.010	51.946	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.024	-0.003	53.943	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.017	-0.003	56.997	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.054	-0.012	60.780	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.028	-0.011	64.050	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.014	0.004	66.817	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.807	-0.907	68.883	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.021	-0.016	70.314	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.044	-0.013	64.464	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.059	-0.034	63.192	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.030	0.013	57.983	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.010	-0.006	56.615	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.003	-0.003	51.802	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.039	0.022	50.660	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.006	-0.004	48.815	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.013	-0.016	44.669	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.014	0.013	44.155	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.015	0.007	39.531	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.029	0.026	42.917	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.026	-0.003	40.590	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.002	0.008	36.859	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.020	-0.012	38.831	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.860	0.931	39.946	0.061	0.061	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.005	0.002	42.156	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.004	0.000	38.803	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.018	0.005	41.490	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.002	0.017	41.157	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.033	-0.009	43.234	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.848	0.949	42.028	0.068	0.068	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.026	-0.018	44.249	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.036	-0.035	39.650	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.020	-0.017	40.604	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.027	-0.020	33.997	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.037	0.006	35.918	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.752	-0.872	36.657	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.018	0.003	30.019	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.005	-0.023	29.444	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.028	-0.031	32.281	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.002	0.002	32.935	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.001	0.008	27.235	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.055	-0.028	28.628	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.046	0.028	31.148	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.012	-0.004	33.076	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.007	-0.006	34.813	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.840	0.919	37.422	0.065	0.065	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.030	0.013	39.984	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.006	-0.035	42.741	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.030	-0.002	42.885	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.770	0.874	44.066	0.050	0.050	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.016	-0.017	47.540	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.818	0.895	48.824	0.041	0.041	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.057	-0.009	52.273	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.015	0.010	54.892	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.059	0.020	57.289	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.890	-0.939	59.440	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.030	-0.009	63.126	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.032	-0.049	63.545	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.835	-0.892	67.208	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.069	0.027	68.527	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.013	0.008	63.732	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.016	-0.001	64.155	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.043	-0.021	65.165	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.005	-0.008	65.945	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.906	0.955	58.651	0.029	0.029	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.914	0.956	65.392	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.885	0.950	60.884	0.026	0.026	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.003	0.006	63.852	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.046	-0.014	65.775	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.004	-0.010	66.140	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.033	0.022	66.409	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	TRP	0	-0.009	-0.020	62.276	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.018	-0.022	64.321	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.007	0.008	57.678	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.900	0.956	60.134	0.028	0.028	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.032	0.002	54.410	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.002	0.005	57.339	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.008	-0.047	53.474	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.006	0.004	55.730	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.009	0.004	53.544	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.017	0.011	58.054	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.871	-0.937	61.767	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.006	-0.015	63.353	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.015	0.011	53.922	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.014	-0.013	59.552	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.086	-0.045	60.802	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.001	0.000	59.358	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.050	-0.017	55.529	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.000	0.008	56.855	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.015	-0.005	52.246	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.004	0.015	52.884	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.065	-0.040	54.222	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.054	0.009	51.313	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.008	0.006	48.706	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.002	0.012	50.681	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.004	0.007	53.239	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.004	-0.013	56.578	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.020	-0.002	60.414	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.032	0.023	63.205	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.019	-0.006	62.460	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.051	0.025	64.851	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.023	-0.009	67.778	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.017	0.011	69.355	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.036	0.017	63.693	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.006	-0.015	65.630	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.005	-0.010	67.278	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.021	0.003	66.797	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.013	0.021	67.686	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.008	0.021	62.238	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.006	0.009	58.390	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.028	-0.038	61.064	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.004	0.004	58.775	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.051	-0.025	62.061	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.039	0.034	58.739	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.793	-0.888	63.082	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.008	0.010	61.921	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.105	-0.075	62.957	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.026	-0.007	64.051	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.823	-0.924	59.803	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.036	0.003	58.764	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.048	-0.035	53.306	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.016	0.016	56.842	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.818	-0.911	52.184	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.010	0.005	53.024	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.868	-0.925	47.777	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.001	0.006	49.624	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.020	0.004	48.753	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.015	-0.008	42.760	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.026	-0.026	47.303	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.051	0.033	44.463	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.002	0.011	47.365	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.004	0.004	43.354	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.023	0.007	38.536	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.020	-0.023	37.144	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.040	0.026	39.970	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.018	0.003	37.878	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.040	-0.012	35.485	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.005	0.005	37.565	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.018	-0.008	39.463	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.006	0.001	41.534	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.805	-0.896	43.620	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.890	-0.957	45.078	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.011	0.004	48.353	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.053	-0.025	48.867	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.031	0.004	47.946	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.021	0.002	50.276	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	MET	0	0.034	0.003	52.217	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.834	-0.906	51.010	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.810	-0.882	47.641	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.008	-0.009	48.193	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.032	-0.015	50.124	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.762	0.883	46.289	0.055	0.055	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.001	0.000	45.831	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.072	-0.042	43.625	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.015	-0.001	43.915	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.005	0.014	45.059	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.002	0.002	48.134	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.062	-0.010	50.835	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.009	0.024	52.527	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.002	-0.004	53.015	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.001	-0.007	56.123	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.012	-0.004	54.940	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.026	0.001	60.734	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.012	0.022	64.518	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.866	0.933	66.412	0.023	0.023	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.784	-0.869	69.327	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.044	-0.023	71.181	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.045	-0.010	67.140	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.006	-0.010	71.030	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.033	0.011	70.244	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.047	-0.021	71.224	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.016	-0.011	72.945	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	HIS	1	0.746	0.862	71.038	0.023	0.023	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.042	0.032	65.073	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.008	-0.001	62.848	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.033	0.023	59.104	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.001	-0.003	58.112	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.021	-0.001	52.645	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.056	0.024	51.874	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.012	-0.010	48.040	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.808	0.896	43.050	0.061	0.061	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.016	0.009	42.894	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.023	0.012	38.546	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.048	0.024	42.359	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.804	-0.897	41.866	-0.054	-0.054	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.759	-0.851	40.757	-0.058	-0.058	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.015	0.008	37.458	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.068	-0.036	35.198	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.033	0.037	32.641	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.061	-0.026	31.450	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.018	0.003	28.421	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.051	0.032	24.240	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.006	0.012	26.285	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.006	-0.006	24.715	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.012	0.001	24.665	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.023	0.029	27.107	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.013	-0.009	29.543	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.017	-0.003	28.928	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.011	0.000	32.463	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.002	0.012	35.435	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.013	0.011	37.082	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.019	0.002	40.186	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.843	0.912	37.488	0.065	0.065	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.037	0.035	43.829	0.002	0.002	0.000	0.000	0.000	0.000

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