FMO DATABASE

FMODB ID: GYY71

Calculation Name: 5D19-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D19

Chain ID: A

ChEMBL ID:

UniProt ID: O07229

Base Structure: X-ray

Registration Date: 2023-09-27

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2147642.961952
FMO2-HF: Nuclear repulsion	2068516.727741
FMO2-HF: Total energy	-79126.234212
FMO2-MP2: Total energy	-79357.743939

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:12:GLY)

Summations of interaction energy for fragment #1(A:12:GLY)

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.
-3.035	0.39	0.102	-1.429	-2.098	0.001

Interaction energy analysis for fragmet #1(A:12:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.003

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	14	ARG	1	0.946	0.976	3.280	-4.872	-2.951	0.054	-0.871	-1.105	0.004
4	A	15	SER	0	0.011	0.012	3.054	-1.373	-0.349	0.028	-0.446	-0.606	-0.003
5	A	16	ARG	1	0.820	0.888	4.749	2.487	2.651	-0.001	-0.035	-0.127	0.000
6	A	17	GLU	-1	-0.784	-0.885	6.715	0.094	0.094	0.000	0.000	0.000	0.000
7	A	18	SER	0	-0.035	-0.022	7.710	0.202	0.202	0.000	0.000	0.000	0.000
8	A	19	ILE	0	0.020	0.005	8.276	0.144	0.144	0.000	0.000	0.000	0.000
9	A	20	LEU	0	-0.027	0.007	10.783	0.135	0.135	0.000	0.000	0.000	0.000
10	A	21	ASP	-1	-0.783	-0.866	12.546	-0.126	-0.126	0.000	0.000	0.000	0.000
11	A	22	ALA	0	-0.054	-0.017	13.664	0.055	0.055	0.000	0.000	0.000	0.000
12	A	23	THR	0	-0.013	-0.035	14.742	0.045	0.045	0.000	0.000	0.000	0.000
13	A	24	GLU	-1	-0.814	-0.892	16.777	-0.149	-0.149	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.950	0.967	17.414	0.193	0.193	0.000	0.000	0.000	0.000
15	A	26	LEU	0	-0.059	-0.014	18.205	0.023	0.023	0.000	0.000	0.000	0.000
16	A	27	MET	0	0.011	0.006	21.092	0.017	0.017	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.023	0.037	22.899	0.015	0.015	0.000	0.000	0.000	0.000
18	A	29	THR	0	-0.066	-0.030	23.885	0.017	0.017	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.865	0.920	23.205	0.178	0.178	0.000	0.000	0.000	0.000
20	A	31	GLY	0	0.033	0.024	26.378	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	32	TYR	0	0.002	-0.041	23.476	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.007	-0.005	24.962	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.040	-0.011	27.381	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	35	THR	0	-0.033	-0.010	21.187	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	36	SER	0	0.006	-0.027	22.710	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	37	ILE	0	0.034	-0.016	15.536	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	38	SER	0	-0.044	-0.017	18.215	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.791	-0.854	19.441	-0.206	-0.206	0.000	0.000	0.000	0.000
29	A	40	ILE	0	0.042	0.019	14.574	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	41	ARG	1	0.967	0.997	15.027	0.239	0.239	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.902	-0.959	15.868	-0.235	-0.235	0.000	0.000	0.000	0.000
32	A	43	ALA	0	-0.048	-0.011	17.168	0.023	0.023	0.000	0.000	0.000	0.000
33	A	44	CYS	0	-0.085	-0.048	11.770	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	45	GLY	0	-0.001	0.011	12.440	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	46	LEU	0	-0.015	-0.015	7.115	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	47	ALA	0	0.037	0.014	11.655	0.051	0.051	0.000	0.000	0.000	0.000
37	A	48	PRO	0	0.070	0.033	12.544	-0.096	-0.096	0.000	0.000	0.000	0.000
38	A	49	SER	0	0.008	-0.007	13.464	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.041	-0.024	8.288	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	51	ILE	0	0.055	0.026	8.782	-0.198	-0.198	0.000	0.000	0.000	0.000
41	A	52	TYR	0	-0.005	-0.008	10.963	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	53	TRP	0	-0.040	-0.026	8.304	0.010	0.010	0.000	0.000	0.000	0.000
43	A	54	HIS	0	-0.046	-0.005	3.326	-0.024	0.292	0.021	-0.077	-0.260	0.000
44	A	55	PHE	0	0.021	0.001	8.202	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.001	0.020	11.805	0.087	0.087	0.000	0.000	0.000	0.000
46	A	57	SER	0	-0.050	-0.062	14.537	0.053	0.053	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.845	0.928	15.920	0.186	0.186	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.769	-0.898	17.591	-0.262	-0.262	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.036	0.027	15.805	0.013	0.013	0.000	0.000	0.000	0.000
50	A	61	VAL	0	-0.036	-0.014	12.966	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.002	0.001	14.788	0.008	0.008	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.022	0.010	17.490	0.024	0.024	0.000	0.000	0.000	0.000
53	A	64	ALA	0	0.001	0.000	12.787	0.022	0.022	0.000	0.000	0.000	0.000
54	A	65	MET	0	-0.038	-0.001	14.930	0.029	0.029	0.000	0.000	0.000	0.000
55	A	66	MET	0	0.012	0.026	16.215	0.048	0.048	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.752	-0.849	16.670	-0.204	-0.204	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.695	0.801	12.124	0.333	0.333	0.000	0.000	0.000	0.000
58	A	69	GLY	0	0.014	0.000	16.154	0.041	0.041	0.000	0.000	0.000	0.000
59	A	70	ALA	0	0.007	0.000	19.655	0.027	0.027	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.064	-0.044	15.864	0.028	0.028	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.857	0.920	15.652	0.159	0.159	0.000	0.000	0.000	0.000
62	A	73	PHE	0	0.015	0.012	20.303	0.017	0.017	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.010	-0.024	23.268	0.010	0.010	0.000	0.000	0.000	0.000
64	A	75	ALA	0	-0.017	0.005	21.084	0.009	0.009	0.000	0.000	0.000	0.000
65	A	76	ALA	0	-0.033	-0.001	23.203	0.012	0.012	0.000	0.000	0.000	0.000
66	A	77	ILE	0	0.003	0.013	25.756	0.002	0.002	0.000	0.000	0.000	0.000
67	A	78	PRO	0	0.034	0.052	27.811	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.031	-0.069	28.696	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	80	TRP	0	0.017	-0.008	31.231	0.005	0.005	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.834	-0.929	33.811	0.006	0.006	0.000	0.000	0.000	0.000
71	A	82	GLU	-1	-0.859	-0.883	27.819	0.020	0.020	0.000	0.000	0.000	0.000
72	A	83	ALA	0	-0.051	-0.007	32.609	0.003	0.003	0.000	0.000	0.000	0.000
73	A	84	HIS	0	0.023	0.003	33.164	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.015	0.006	37.054	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	86	PRO	0	-0.039	-0.006	40.705	0.001	0.001	0.000	0.000	0.000	0.000
76	A	87	VAL	0	0.055	0.013	42.026	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.860	-0.948	43.007	0.005	0.005	0.000	0.000	0.000	0.000
78	A	89	GLN	0	0.006	0.013	42.712	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.816	0.917	36.447	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	91	SER	0	0.063	0.024	37.948	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.832	-0.877	38.473	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.795	0.873	37.285	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	94	GLN	0	0.001	0.027	32.572	0.000	0.000	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.042	-0.015	34.284	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	96	THR	0	-0.020	-0.045	36.209	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.842	-0.894	31.258	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.014	0.001	31.325	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	99	VAL	0	0.015	0.002	32.649	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	100	SER	0	-0.013	0.015	32.663	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	101	LEU	0	-0.014	-0.001	26.884	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	102	GLN	0	0.005	-0.020	30.345	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.066	-0.047	32.246	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	104	GLN	0	-0.097	-0.047	28.641	0.000	0.000	0.000	0.000	0.000	0.000
94	A	105	HIS	0	-0.046	-0.011	29.985	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	106	PRO	0	0.021	0.024	25.738	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.771	-0.867	24.123	-0.134	-0.134	0.000	0.000	0.000	0.000
97	A	108	PHE	0	-0.021	-0.009	21.702	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	109	LEU	0	0.021	0.025	23.427	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	110	ARG	1	0.849	0.890	26.011	0.121	0.121	0.000	0.000	0.000	0.000
100	A	111	LEU	0	-0.027	-0.015	20.526	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	112	PHE	0	-0.007	-0.022	24.324	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	113	TYR	0	-0.012	-0.039	25.317	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.020	-0.001	26.717	0.002	0.002	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.004	-0.010	21.130	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	116	SER	0	-0.109	-0.054	25.418	0.003	0.003	0.000	0.000	0.000	0.000
106	A	117	MET	0	-0.018	-0.004	27.969	0.008	0.008	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.846	-0.880	25.611	-0.141	-0.141	0.000	0.000	0.000	0.000
108	A	119	ARG	1	0.852	0.919	28.433	0.110	0.110	0.000	0.000	0.000	0.000
109	A	120	SER	0	-0.037	-0.029	23.292	0.002	0.002	0.000	0.000	0.000	0.000
110	A	121	GLN	0	0.012	0.001	23.428	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	ASP	-1	-0.808	-0.874	18.187	-0.305	-0.305	0.000	0.000	0.000	0.000
112	A	123	PRO	0	0.034	0.005	21.459	0.003	0.003	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.011	0.011	17.050	0.012	0.012	0.000	0.000	0.000	0.000
114	A	125	VAL	0	0.022	0.014	19.186	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.042	0.026	20.444	0.012	0.012	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.029	-0.016	20.261	0.015	0.015	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.019	-0.003	16.979	0.015	0.015	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.032	0.021	20.014	0.017	0.017	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.908	0.963	23.351	0.114	0.114	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.815	0.870	16.398	0.235	0.235	0.000	0.000	0.000	0.000
121	A	132	VAL	0	0.042	0.030	20.886	0.016	0.016	0.000	0.000	0.000	0.000
122	A	133	ARG	1	0.830	0.884	23.381	0.091	0.091	0.000	0.000	0.000	0.000
123	A	134	ASN	0	0.009	-0.022	26.159	0.009	0.009	0.000	0.000	0.000	0.000
124	A	135	THR	0	-0.021	-0.010	23.461	0.011	0.011	0.000	0.000	0.000	0.000
125	A	136	ALA	0	0.020	0.013	26.054	0.009	0.009	0.000	0.000	0.000	0.000
126	A	137	ILE	0	-0.006	-0.005	28.554	0.007	0.007	0.000	0.000	0.000	0.000
127	A	138	ALA	0	-0.011	-0.007	28.483	0.006	0.006	0.000	0.000	0.000	0.000
128	A	139	ARG	1	0.803	0.878	26.163	0.029	0.029	0.000	0.000	0.000	0.000
129	A	140	PHE	0	0.048	0.022	30.421	0.005	0.005	0.000	0.000	0.000	0.000
130	A	141	ARG	1	0.847	0.914	33.567	0.032	0.032	0.000	0.000	0.000	0.000
131	A	142	ASP	-1	-0.809	-0.896	32.719	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	143	SER	0	-0.001	-0.017	34.719	0.002	0.002	0.000	0.000	0.000	0.000
133	A	144	ILE	0	-0.034	-0.015	36.849	0.002	0.002	0.000	0.000	0.000	0.000
134	A	145	THR	0	-0.029	-0.033	37.591	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	HIS	1	0.723	0.859	35.772	0.005	0.005	0.000	0.000	0.000	0.000
136	A	147	LEU	0	-0.018	0.000	40.616	0.002	0.002	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.013	0.004	43.171	0.000	0.000	0.000	0.000	0.000	0.000
138	A	149	PRO	0	0.007	0.005	45.785	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	SER	0	-0.007	-0.014	47.592	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	ASP	-1	-0.930	-0.958	48.736	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	152	ILE	0	-0.018	-0.001	47.547	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	PRO	0	-0.005	0.006	47.398	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	PRO	0	0.043	-0.019	42.713	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	GLY	0	-0.027	-0.003	44.626	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	LYS	1	0.882	0.940	46.829	0.010	0.010	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.023	0.025	43.697	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	ASP	-1	-0.843	-0.909	39.585	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.007	-0.007	41.529	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	160	VAL	0	0.078	0.042	43.552	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	VAL	0	0.020	0.004	38.932	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	162	ALA	0	-0.047	-0.018	38.853	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	163	GLU	-1	-0.913	-0.942	39.510	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	164	LEU	0	0.026	0.004	41.582	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.031	-0.034	35.178	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.040	-0.020	37.072	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	167	PHE	0	-0.001	0.001	38.227	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.011	0.001	37.705	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	169	VAL	0	-0.035	-0.014	32.855	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	170	ALA	0	0.012	0.009	35.292	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	171	LEU	0	0.007	-0.001	37.471	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.020	0.023	33.273	0.001	0.001	0.000	0.000	0.000	0.000
162	A	173	ASP	-1	-0.795	-0.842	32.355	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	174	GLY	0	0.008	0.006	34.520	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	175	VAL	0	-0.035	-0.024	36.210	0.001	0.001	0.000	0.000	0.000	0.000
165	A	176	TYR	0	0.005	-0.002	28.536	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	177	PHE	0	-0.031	-0.028	33.047	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	178	ALA	0	0.032	0.024	36.259	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	GLY	0	0.009	0.000	36.186	0.002	0.002	0.000	0.000	0.000	0.000
169	A	180	HIS	0	-0.032	-0.008	31.809	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.081	-0.032	35.870	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.907	-0.957	39.350	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	183	PRO	0	0.018	0.020	38.015	0.003	0.003	0.000	0.000	0.000	0.000
173	A	184	ASP	-1	-0.937	-0.969	39.954	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.068	-0.036	43.174	0.003	0.003	0.000	0.000	0.000	0.000
175	A	186	THR	0	-0.050	-0.030	39.268	0.002	0.002	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.846	-0.907	40.887	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	188	VAL	0	0.075	0.022	35.891	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	GLU	-1	-0.776	-0.855	39.345	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.859	0.909	40.623	0.020	0.020	0.000	0.000	0.000	0.000
180	A	191	MET	0	-0.009	0.009	40.549	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	TYR	0	0.061	0.009	34.417	0.000	0.000	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.751	0.841	40.432	0.015	0.015	0.000	0.000	0.000	0.000
183	A	194	ARG	1	0.881	0.924	43.673	0.018	0.018	0.000	0.000	0.000	0.000
184	A	195	LEU	0	0.013	0.023	38.742	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ARG	1	0.834	0.918	42.707	0.011	0.011	0.000	0.000	0.000	0.000
186	A	197	GLN	0	0.083	0.044	43.682	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.022	-0.003	45.247	0.001	0.001	0.000	0.000	0.000	0.000
188	A	199	LEU	0	-0.004	-0.003	40.573	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.882	-0.960	45.210	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	201	ALA	0	-0.039	-0.019	47.745	0.001	0.001	0.000	0.000	0.000	0.000
191	A	202	LEU	0	-0.004	-0.008	46.287	0.000	0.000	0.000	0.000	0.000	0.000
192	A	203	ILE	0	0.015	0.012	44.406	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	PRO	0	-0.004	-0.007	48.388	0.000	0.000	0.000	0.000	0.000	0.000
194	A	205	VAL	0	-0.012	0.003	51.765	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.069	0.028	46.655	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	LEU	0	-0.043	-0.005	48.244	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.876	-0.946	51.503	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.952	-0.966	52.742	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.045	-0.051	49.350	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	HIS	0	-0.062	-0.021	52.825	0.001	0.001	0.000	0.000	0.000	0.000
201	A	212	HIS	0	-0.013	0.009	56.079	0.001	0.001	0.000	0.000	0.000	0.000
202	A	213	HIS	0	-0.109	-0.040	52.813	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLY)