FMO DATABASE

FMODB ID: 39YGL

Calculation Name: 1YAC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YAC

Chain ID: A

ChEMBL ID:

UniProt ID: P21367

Base Structure: X-ray

Registration Date: 2023-09-20

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2281826.934087
FMO2-HF: Nuclear repulsion	2203604.702008
FMO2-HF: Total energy	-78222.232078
FMO2-MP2: Total energy	-78452.539146

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:THR)

Summations of interaction energy for fragment #1(A:2: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.
-1.105	0.534	0.016	-0.626	-1.029	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.018

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	PRO	0	0.035	0.017	3.520	0.091	1.730	0.016	-0.626	-1.029	0.002
4	A	5	TYR	0	-0.040	-0.031	5.940	-0.370	-0.370	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.001	0.004	8.058	0.119	0.119	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.956	0.989	11.262	-0.243	-0.243	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.002	-0.002	13.795	0.021	0.021	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.866	-0.930	17.562	0.095	0.095	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.966	0.976	19.501	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.056	-0.034	22.479	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.835	-0.929	19.572	0.001	0.001	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.008	0.018	21.431	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.036	0.015	23.159	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.029	-0.012	25.127	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.011	-0.013	26.783	0.005	0.005	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.032	-0.019	28.875	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.008	-0.023	30.038	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.666	-0.813	32.744	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.001	0.033	31.269	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.039	-0.046	36.432	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.016	-0.015	40.070	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.025	0.024	42.884	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.006	0.003	37.635	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.009	0.002	36.701	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.093	-0.035	39.227	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.042	-0.030	38.369	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.072	-0.009	34.238	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.912	0.948	35.955	0.051	0.051	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.820	-0.905	30.283	-0.083	-0.083	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.039	-0.004	29.294	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.846	-0.920	33.492	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.059	0.004	36.202	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.903	-0.933	38.174	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.894	0.937	31.017	0.061	0.061	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.003	-0.004	31.252	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.997	1.005	34.115	0.030	0.030	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.029	-0.022	33.015	0.005	0.005	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.008	-0.014	29.791	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.018	0.019	30.860	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.031	-0.029	32.757	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.027	0.004	30.415	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.019	0.002	26.672	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.035	0.020	29.680	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.771	-0.882	32.612	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.044	-0.015	25.833	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.003	0.012	28.719	0.005	0.005	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.852	0.922	29.693	0.016	0.016	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.121	-0.072	28.502	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.042	-0.031	25.723	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.077	-0.029	28.649	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.010	0.014	25.247	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.019	0.002	27.904	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.010	-0.016	29.324	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.016	0.004	30.250	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.001	0.009	32.653	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.054	-0.025	33.646	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.028	-0.039	36.479	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.008	0.013	37.895	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.031	0.006	39.796	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.810	-0.881	42.905	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.064	-0.013	44.379	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.034	0.002	47.368	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.022	-0.019	45.926	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.014	0.007	41.038	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.015	0.022	42.978	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.027	0.016	43.496	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.073	0.033	37.352	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.005	-0.002	38.363	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.000	-0.027	40.849	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.880	-0.935	39.358	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.042	0.021	34.902	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.897	0.955	38.305	0.027	0.027	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.031	-0.017	41.139	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.023	-0.008	35.821	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.065	-0.038	33.143	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.006	-0.002	38.275	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.891	-0.943	39.805	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.083	-0.023	35.810	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.011	-0.007	35.028	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.011	-0.025	36.904	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.018	-0.005	35.921	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.039	0.041	38.726	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.710	0.821	35.711	0.051	0.051	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.001	-0.013	40.382	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.005	-0.013	41.496	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.006	0.010	36.444	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.032	0.028	34.398	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.066	0.027	29.287	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.026	-0.003	31.504	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.021	-0.036	26.445	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.874	-0.926	31.091	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.113	-0.053	34.099	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.869	-0.951	34.957	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.926	-0.959	35.865	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.045	-0.029	29.738	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.053	0.035	29.893	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.955	0.972	31.424	0.024	0.024	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.016	0.003	32.964	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.030	0.000	27.395	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.841	0.914	27.483	0.055	0.055	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.049	-0.012	29.144	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.069	-0.039	27.876	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.029	-0.017	27.056	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.772	0.909	23.841	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.917	0.967	17.015	0.083	0.083	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.014	0.003	16.295	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.006	0.006	20.424	0.012	0.012	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.009	0.006	21.664	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.008	-0.008	23.333	0.009	0.009	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.005	0.001	25.175	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.058	0.003	27.934	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.072	-0.009	30.991	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.030	0.010	32.559	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.045	-0.019	26.465	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.770	-0.879	27.788	-0.087	-0.087	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.051	-0.017	28.868	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	CYS	0	-0.048	-0.040	30.130	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.005	0.025	25.221	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.023	-0.018	24.883	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.044	-0.014	25.289	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.030	0.021	26.751	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.012	0.011	22.160	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.022	-0.026	21.369	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.008	0.011	22.885	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.025	0.015	23.172	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.023	-0.013	17.587	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.991	-0.981	19.847	-0.110	-0.110	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.848	-0.913	21.984	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.027	-0.001	19.355	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.077	-0.041	19.008	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.907	-0.942	15.418	-0.173	-0.173	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.014	-0.018	17.605	0.024	0.024	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.008	-0.010	15.115	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.020	0.003	19.333	0.019	0.019	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.006	0.003	21.426	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.044	-0.038	21.887	0.008	0.008	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.823	-0.911	24.657	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.011	0.006	27.211	0.008	0.008	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.008	-0.011	27.011	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.005	0.019	29.353	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.056	-0.056	30.202	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.048	0.027	33.008	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	ASN	0	0.001	-0.011	33.337	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.838	-0.944	29.668	-0.094	-0.094	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.012	0.017	28.788	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.016	-0.027	28.976	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.885	0.953	26.214	0.097	0.097	0.000	0.000	0.000	0.000
148	A	149	HIS	0	-0.001	-0.014	24.531	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.003	0.008	23.861	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.007	0.010	24.280	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.006	-0.017	20.908	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.945	-0.956	19.745	-0.211	-0.211	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.977	0.984	19.422	0.102	0.102	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.022	-0.007	20.185	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.008	0.003	15.431	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.051	-0.015	15.099	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.034	-0.021	15.899	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.004	0.003	13.697	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.029	-0.004	14.564	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.054	-0.032	12.586	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.036	-0.016	15.668	0.037	0.037	0.000	0.000	0.000	0.000
162	A	163	MET	0	0.010	0.012	17.021	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.005	0.000	19.504	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	TRP	0	0.046	0.007	22.384	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.010	0.011	23.220	0.006	0.006	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.036	0.014	20.215	0.008	0.008	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.015	0.003	20.008	0.009	0.009	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.008	-0.001	21.406	0.013	0.013	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.031	-0.017	20.723	0.013	0.013	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.829	-0.891	14.925	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.009	0.006	18.733	0.023	0.023	0.000	0.000	0.000	0.000
172	A	173	HIS	0	0.009	0.006	21.409	0.012	0.012	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.787	0.905	16.890	-0.075	-0.075	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.828	-0.923	20.783	0.077	0.077	0.000	0.000	0.000	0.000
175	A	176	TRP	0	0.058	0.023	23.675	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.820	0.879	24.582	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.061	-0.014	24.191	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.809	-0.897	28.475	0.012	0.012	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.004	0.008	30.420	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.041	0.016	31.720	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.040	0.036	32.983	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.013	0.009	25.914	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.005	-0.006	30.301	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.018	-0.009	32.495	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.016	0.005	28.579	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.005	-0.024	25.641	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.017	-0.001	31.458	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.064	-0.042	35.051	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	HIS	1	0.776	0.886	32.021	0.028	0.028	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.023	0.037	28.866	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.031	0.010	33.042	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.874	-0.937	32.849	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.005	-0.008	30.149	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.960	0.983	33.481	0.022	0.022	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.010	-0.004	36.804	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.026	-0.009	32.553	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.007	0.001	35.165	0.002	0.002	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.001	0.016	37.542	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.021	-0.016	39.793	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.020	-0.010	37.536	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.878	-0.945	39.766	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.150	-0.062	41.865	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.031	-0.018	42.014	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.090	-0.031	40.305	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:2:THR)