FMO DATABASE

FMODB ID: YVVR2

Calculation Name: 5AOO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AOO

Chain ID: A

ChEMBL ID:

UniProt ID: O91464

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2386269.546583
FMO2-HF: Nuclear repulsion	2297711.946975
FMO2-HF: Total energy	-88557.599608
FMO2-MP2: Total energy	-88813.879133

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:THR)

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

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.
-28.487	-19.289	1.93	-5.022	-6.105	-0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.026

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	THR	0	-0.022	-0.054	3.645	-0.131	1.529	0.000	-0.851	-0.808	0.001
4	A	4	GLU	-1	-0.952	-0.953	6.327	0.676	0.676	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.847	-0.949	7.320	0.616	0.616	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.099	-0.040	9.331	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.995	-0.989	11.878	0.176	0.176	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.014	0.023	9.803	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.015	-0.014	9.098	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.002	0.021	12.045	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.819	-0.906	12.811	-0.346	-0.346	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.103	-0.067	15.797	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.061	0.027	19.548	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.095	-0.068	21.180	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.018	0.011	24.035	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.851	-0.933	25.794	-0.107	-0.107	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.075	-0.036	26.031	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.005	0.009	28.522	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.050	-0.023	24.880	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.007	0.006	22.433	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.808	-0.882	16.874	-0.369	-0.369	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.090	-0.059	18.044	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.071	-0.037	13.517	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.027	-0.015	9.950	0.053	0.053	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.015	0.007	10.260	-0.066	-0.066	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.008	0.006	6.724	-0.218	-0.218	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.904	0.940	5.788	0.724	0.724	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.048	0.030	3.623	-1.035	-0.731	0.003	-0.049	-0.258	0.000
29	A	29	THR	0	-0.077	-0.037	3.188	-2.517	-1.215	0.125	-0.573	-0.854	0.004
30	A	30	PHE	0	-0.055	-0.016	3.918	-1.888	-1.495	0.002	-0.045	-0.351	0.000
31	A	31	ASP	-1	-0.885	-0.947	2.637	-25.382	-19.878	1.801	-3.497	-3.807	-0.042
32	A	32	TYR	0	-0.048	-0.016	4.543	1.357	1.392	-0.001	-0.007	-0.027	0.000
33	A	33	THR	0	0.018	0.007	7.552	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.027	-0.009	10.133	0.154	0.154	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.015	-0.018	13.741	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.006	0.004	16.960	0.039	0.039	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.013	-0.004	20.345	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.024	0.024	22.935	0.022	0.022	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.037	-0.018	25.951	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.848	-0.936	28.946	-0.212	-0.212	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.002	-0.005	26.420	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.872	0.954	29.616	0.170	0.170	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.048	0.019	31.429	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.892	-0.938	34.668	-0.128	-0.128	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.027	-0.031	32.291	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.061	0.043	33.964	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.004	-0.002	35.898	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.006	0.014	38.492	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.018	-0.009	35.816	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.015	-0.016	41.467	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.825	0.909	37.493	0.127	0.127	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.030	-0.014	44.834	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.018	-0.020	47.454	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.031	0.007	47.965	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.012	-0.002	50.893	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.003	-0.014	54.623	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.013	0.007	55.642	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.003	-0.008	54.890	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.018	0.015	51.503	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.012	0.010	51.663	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.015	0.004	51.702	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.026	-0.023	53.145	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.012	-0.004	56.661	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.006	0.009	59.662	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.078	-0.035	62.644	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.113	0.066	65.857	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.043	-0.034	69.241	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.931	-0.948	70.852	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.951	-0.987	69.995	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.012	-0.003	67.683	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.030	-0.023	62.289	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.005	-0.006	61.742	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.004	0.008	56.335	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.007	0.011	56.251	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.022	-0.023	52.735	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.023	-0.014	52.136	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.064	0.025	46.986	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.026	0.024	48.950	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.029	-0.019	50.544	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.027	-0.004	47.259	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.026	-0.011	45.251	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.801	0.910	48.627	0.061	0.061	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.027	0.017	49.818	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.029	-0.008	47.090	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.898	-0.953	45.086	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.012	44.423	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.004	0.007	39.908	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.006	-0.008	41.492	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.029	-0.012	41.927	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.031	0.015	42.692	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.059	0.035	40.951	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.026	-0.004	37.954	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.007	-0.008	38.848	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.032	-0.009	41.073	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.002	0.017	36.078	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.009	-0.011	34.672	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.031	0.011	39.297	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.007	0.001	41.480	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.006	0.005	40.863	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.016	0.003	42.707	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.032	-0.003	43.151	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.810	-0.894	44.867	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.014	0.019	46.753	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.936	0.977	44.918	0.094	0.094	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.011	0.004	48.824	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.002	0.021	50.441	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.021	0.019	52.867	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.929	0.953	55.336	0.066	0.066	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.045	0.013	57.487	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.030	-0.035	60.180	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.019	-0.012	62.349	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.022	0.000	66.067	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.028	0.029	67.933	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.852	-0.930	70.513	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.093	-0.055	72.789	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.006	0.001	70.101	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.011	0.013	68.777	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.073	-0.029	67.963	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.003	0.013	63.422	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.005	0.011	65.689	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.005	-0.007	59.764	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.011	0.004	62.877	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.020	-0.019	56.360	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.029	0.013	60.797	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.006	-0.010	58.804	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.006	0.010	55.048	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.003	-0.008	57.959	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.060	-0.010	60.745	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.017	-0.017	63.647	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.014	0.009	62.058	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.021	-0.017	66.420	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.025	0.018	69.182	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.966	0.976	71.472	0.033	0.033	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.048	0.022	68.640	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.028	0.017	70.880	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.895	0.893	70.780	0.039	0.039	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.003	0.012	72.275	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.000	-0.004	71.598	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.038	0.006	66.623	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.036	-0.030	67.615	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.070	-0.012	69.087	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.060	-0.010	64.057	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.013	0.006	61.276	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.022	0.001	62.291	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.026	0.004	61.697	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.799	-0.863	63.686	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.008	-0.013	61.384	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.011	0.006	64.334	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.032	-0.021	64.168	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.006	-0.008	64.776	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.018	0.003	66.633	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.007	0.017	67.494	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.001	0.001	62.224	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.023	-0.003	58.981	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.025	-0.013	60.217	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.002	-0.011	53.947	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.016	0.021	56.606	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.031	-0.032	52.121	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.004	-0.002	53.471	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.036	-0.023	51.319	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.013	-0.005	51.607	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.030	0.011	50.269	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.051	-0.060	47.847	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.017	-0.015	50.373	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.019	-0.002	51.358	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.009	-0.002	52.969	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.007	0.019	50.740	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.012	0.011	47.531	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.022	-0.016	44.628	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.001	0.019	46.692	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.023	-0.006	45.980	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.038	-0.034	43.230	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.026	-0.017	45.509	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.016	-0.037	47.298	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.008	0.006	48.925	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.042	0.018	51.083	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.015	0.016	54.631	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.829	-0.878	57.550	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.799	-0.884	58.725	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	180	TRP	0	0.011	-0.020	60.401	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.042	-0.014	63.731	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.023	0.001	62.139	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.075	-0.056	63.156	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.041	-0.017	59.911	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.002	-0.008	53.609	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.002	0.001	53.440	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.028	-0.011	53.500	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.073	0.022	51.832	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.031	-0.028	54.682	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.011	-0.002	56.644	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.052	0.026	52.427	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.067	-0.047	51.700	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.026	-0.027	46.175	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.038	0.022	53.196	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.039	-0.034	56.490	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.018	0.021	55.995	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.053	-0.017	59.971	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.000	-0.006	60.546	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.017	0.011	64.768	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.004	0.006	67.387	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.039	-0.007	69.326	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.053	0.014	71.919	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.020	-0.010	74.566	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.040	-0.013	76.343	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.907	-0.952	78.059	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.029	-0.007	76.849	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.019	-0.004	78.874	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.052	-0.028	75.825	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.033	0.028	74.982	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.009	-0.012	69.786	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.782	-0.897	66.915	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.028	-0.025	64.526	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.051	-0.026	60.834	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.013	-0.007	57.838	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.008	-0.009	54.095	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	CYS	0	0.019	0.019	52.996	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	TRP	0	0.018	0.024	47.632	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.008	-0.007	46.210	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.034	0.012	44.260	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.034	-0.026	42.270	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.008	-0.001	42.351	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.022	-0.024	40.779	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.030	0.012	37.791	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.899	0.961	38.403	0.092	0.092	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.020	0.009	36.874	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	TRP	0	0.001	-0.015	37.295	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.019	-0.003	37.138	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.023	0.016	33.017	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.913	0.960	35.901	0.098	0.098	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.001	-0.006	35.104	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.032	0.012	33.033	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.017	0.002	36.340	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.003	0.007	38.038	-0.004	-0.004	0.000	0.000	0.000	0.000

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