FMO DATABASE

FMODB ID: 166VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2138900.817649
FMO2-HF: Nuclear repulsion	2059775.062641
FMO2-HF: Total energy	-79125.755008
FMO2-MP2: Total energy	-79357.217801

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.
-4.481	-0.724	0.145	-1.599	-2.303	0.005

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 : 0.013 / q_NPA : -0.005

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	0.944	0.983	3.268	-5.508	-3.279	0.061	-1.057	-1.233	0.006
4	A	15	SER	0	0.022	0.005	2.860	-1.797	-0.886	0.044	-0.342	-0.613	-0.001
5	A	16	ARG	1	0.834	0.916	4.391	2.296	2.539	-0.001	-0.083	-0.159	0.000
6	A	17	GLU	-1	-0.804	-0.893	6.164	0.164	0.164	0.000	0.000	0.000	0.000
7	A	18	SER	0	-0.038	-0.024	7.579	0.185	0.185	0.000	0.000	0.000	0.000
8	A	19	ILE	0	0.023	0.005	7.724	0.136	0.136	0.000	0.000	0.000	0.000
9	A	20	LEU	0	-0.015	0.010	10.444	0.134	0.134	0.000	0.000	0.000	0.000
10	A	21	ASP	-1	-0.796	-0.875	12.225	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	22	ALA	0	-0.062	-0.029	13.396	0.055	0.055	0.000	0.000	0.000	0.000
12	A	23	THR	0	-0.024	-0.048	14.265	0.039	0.039	0.000	0.000	0.000	0.000
13	A	24	GLU	-1	-0.871	-0.932	16.456	-0.139	-0.139	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.938	0.968	18.026	0.164	0.164	0.000	0.000	0.000	0.000
15	A	26	LEU	0	-0.051	-0.027	18.190	0.022	0.022	0.000	0.000	0.000	0.000
16	A	27	MET	0	0.012	0.026	20.698	0.012	0.012	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.026	0.043	22.762	0.014	0.014	0.000	0.000	0.000	0.000
18	A	29	THR	0	-0.061	-0.023	24.047	0.014	0.014	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.873	0.921	22.879	0.171	0.171	0.000	0.000	0.000	0.000
20	A	31	GLY	0	0.029	0.018	25.735	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	32	TYR	0	0.005	-0.020	23.269	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.008	-0.011	24.630	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.040	-0.015	26.598	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	35	THR	0	0.011	0.017	20.739	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	36	SER	0	-0.003	-0.027	21.914	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	37	ILE	0	0.049	-0.009	14.870	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	38	SER	0	-0.004	-0.001	17.706	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.803	-0.865	19.595	-0.190	-0.190	0.000	0.000	0.000	0.000
29	A	40	ILE	0	0.012	-0.005	14.431	0.000	0.000	0.000	0.000	0.000	0.000
30	A	41	ARG	1	0.953	0.988	14.989	0.239	0.239	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.936	-0.961	15.797	-0.211	-0.211	0.000	0.000	0.000	0.000
32	A	43	ALA	0	-0.069	-0.019	16.683	0.017	0.017	0.000	0.000	0.000	0.000
33	A	44	CYS	0	-0.068	-0.033	11.243	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	45	GLY	0	0.025	0.024	11.950	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	46	LEU	0	-0.015	-0.016	6.993	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	47	ALA	0	0.002	-0.002	11.650	0.060	0.060	0.000	0.000	0.000	0.000
37	A	48	PRO	0	0.090	0.044	12.250	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	49	SER	0	0.011	-0.013	13.097	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.060	-0.036	8.244	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	51	ILE	0	0.042	0.019	8.126	-0.231	-0.231	0.000	0.000	0.000	0.000
41	A	52	TYR	0	-0.026	-0.029	10.210	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	53	TRP	0	-0.020	-0.005	7.761	0.018	0.018	0.000	0.000	0.000	0.000
43	A	54	HIS	0	-0.057	-0.009	3.230	-0.223	0.151	0.041	-0.117	-0.298	0.000
44	A	55	PHE	0	-0.003	-0.019	7.612	0.032	0.032	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.046	0.038	11.275	0.074	0.074	0.000	0.000	0.000	0.000
46	A	57	SER	0	-0.035	-0.032	14.008	0.056	0.056	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.864	0.947	15.406	0.167	0.167	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.817	-0.931	17.384	-0.251	-0.251	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.032	0.018	15.333	0.009	0.009	0.000	0.000	0.000	0.000
50	A	61	VAL	0	-0.048	-0.018	12.462	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.010	-0.006	14.360	0.001	0.001	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.011	0.012	16.717	0.025	0.025	0.000	0.000	0.000	0.000
53	A	64	ALA	0	0.019	0.007	12.205	0.023	0.023	0.000	0.000	0.000	0.000
54	A	65	MET	0	-0.023	0.008	14.340	0.030	0.030	0.000	0.000	0.000	0.000
55	A	66	MET	0	0.026	0.031	15.634	0.050	0.050	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.762	-0.859	16.267	-0.201	-0.201	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.719	0.823	12.156	0.304	0.304	0.000	0.000	0.000	0.000
58	A	69	GLY	0	-0.007	-0.020	15.968	0.042	0.042	0.000	0.000	0.000	0.000
59	A	70	ALA	0	-0.004	-0.001	19.172	0.025	0.025	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.047	-0.031	15.753	0.026	0.026	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.922	0.961	15.200	0.128	0.128	0.000	0.000	0.000	0.000
62	A	73	PHE	0	0.020	0.022	20.478	0.014	0.014	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.015	-0.022	23.187	0.010	0.010	0.000	0.000	0.000	0.000
64	A	75	ALA	0	-0.020	0.004	21.394	0.008	0.008	0.000	0.000	0.000	0.000
65	A	76	ALA	0	-0.015	0.006	23.507	0.011	0.011	0.000	0.000	0.000	0.000
66	A	77	ILE	0	-0.018	0.008	26.045	0.003	0.003	0.000	0.000	0.000	0.000
67	A	78	PRO	0	0.045	0.058	28.031	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.029	-0.072	28.479	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	80	TRP	0	0.031	-0.001	31.093	0.004	0.004	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.909	-0.972	33.425	0.010	0.010	0.000	0.000	0.000	0.000
71	A	82	GLU	-1	-0.861	-0.891	27.863	0.022	0.022	0.000	0.000	0.000	0.000
72	A	83	ALA	0	-0.060	-0.006	32.622	0.002	0.002	0.000	0.000	0.000	0.000
73	A	84	HIS	0	0.029	0.008	33.469	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.012	0.001	37.445	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	86	PRO	0	-0.031	-0.009	40.912	0.001	0.001	0.000	0.000	0.000	0.000
76	A	87	VAL	0	0.047	0.003	41.906	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.877	-0.937	43.218	0.005	0.005	0.000	0.000	0.000	0.000
78	A	89	GLN	0	0.026	0.003	43.351	0.000	0.000	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.843	0.945	36.746	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	91	SER	0	0.056	0.012	38.220	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.865	-0.903	38.827	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.817	0.891	37.177	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	94	GLN	0	0.021	0.023	32.692	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.031	-0.011	34.372	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	96	THR	0	-0.004	-0.018	36.265	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.869	-0.923	31.296	0.001	0.001	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.031	-0.007	31.213	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	99	VAL	0	0.017	0.001	32.709	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	100	SER	0	-0.002	0.022	32.799	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	101	LEU	0	-0.010	-0.004	26.932	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	102	GLN	0	-0.006	-0.025	30.194	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.070	-0.047	32.247	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	104	GLN	0	-0.086	-0.036	28.355	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	105	HIS	0	-0.049	-0.002	30.384	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	106	PRO	0	0.010	0.018	25.276	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.766	-0.860	23.531	-0.126	-0.126	0.000	0.000	0.000	0.000
97	A	108	PHE	0	-0.012	-0.009	21.329	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	109	LEU	0	0.017	0.021	23.088	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	110	ARG	1	0.862	0.896	25.542	0.114	0.114	0.000	0.000	0.000	0.000
100	A	111	LEU	0	-0.021	-0.009	19.943	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	112	PHE	0	-0.012	-0.018	23.822	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	113	TYR	0	-0.022	-0.053	24.874	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.038	-0.012	25.770	0.003	0.003	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.018	-0.013	20.497	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	SER	0	-0.073	-0.029	24.872	0.004	0.004	0.000	0.000	0.000	0.000
106	A	117	MET	0	-0.046	-0.016	27.283	0.007	0.007	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.883	-0.916	25.336	-0.133	-0.133	0.000	0.000	0.000	0.000
108	A	119	ARG	1	0.894	0.956	27.495	0.100	0.100	0.000	0.000	0.000	0.000
109	A	120	SER	0	-0.016	-0.025	23.071	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	GLN	0	-0.002	-0.002	22.586	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	ASP	-1	-0.816	-0.913	17.776	-0.290	-0.290	0.000	0.000	0.000	0.000
112	A	123	PRO	0	0.034	0.008	21.117	0.003	0.003	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.011	0.008	16.878	0.012	0.012	0.000	0.000	0.000	0.000
114	A	125	VAL	0	0.024	0.010	18.816	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.027	0.015	20.138	0.011	0.011	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.032	-0.017	19.954	0.015	0.015	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.015	0.001	16.760	0.015	0.015	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.032	0.022	19.807	0.017	0.017	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.929	0.971	23.078	0.111	0.111	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.822	0.878	16.519	0.221	0.221	0.000	0.000	0.000	0.000
121	A	132	VAL	0	0.039	0.024	20.633	0.015	0.015	0.000	0.000	0.000	0.000
122	A	133	ARG	1	0.826	0.890	23.157	0.086	0.086	0.000	0.000	0.000	0.000
123	A	134	ASN	0	-0.007	-0.033	25.789	0.009	0.009	0.000	0.000	0.000	0.000
124	A	135	THR	0	-0.022	-0.003	23.525	0.011	0.011	0.000	0.000	0.000	0.000
125	A	136	ALA	0	0.035	0.020	25.989	0.009	0.009	0.000	0.000	0.000	0.000
126	A	137	ILE	0	0.000	-0.002	28.514	0.007	0.007	0.000	0.000	0.000	0.000
127	A	138	ALA	0	-0.008	0.000	28.485	0.006	0.006	0.000	0.000	0.000	0.000
128	A	139	ARG	1	0.815	0.887	26.325	0.025	0.025	0.000	0.000	0.000	0.000
129	A	140	PHE	0	0.049	0.022	30.630	0.004	0.004	0.000	0.000	0.000	0.000
130	A	141	ARG	1	0.877	0.933	33.550	0.031	0.031	0.000	0.000	0.000	0.000
131	A	142	ASP	-1	-0.869	-0.936	33.002	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	143	SER	0	-0.002	-0.002	34.925	0.002	0.002	0.000	0.000	0.000	0.000
133	A	144	ILE	0	-0.034	-0.021	36.908	0.002	0.002	0.000	0.000	0.000	0.000
134	A	145	THR	0	-0.019	-0.021	37.882	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	HIS	1	0.803	0.902	36.297	0.005	0.005	0.000	0.000	0.000	0.000
136	A	147	LEU	0	-0.017	0.000	40.944	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.034	-0.002	43.337	0.000	0.000	0.000	0.000	0.000	0.000
138	A	149	PRO	0	0.020	0.014	45.647	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	SER	0	-0.005	-0.015	47.847	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	ASP	-1	-0.956	-0.969	48.914	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	152	ILE	0	-0.007	0.003	47.179	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	153	PRO	0	-0.016	0.002	47.317	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	PRO	0	0.045	-0.017	42.569	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	GLY	0	-0.026	0.000	44.161	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	LYS	1	0.905	0.950	46.312	0.010	0.010	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.028	0.026	43.515	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	ASP	-1	-0.839	-0.905	39.635	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.016	-0.016	41.844	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	160	VAL	0	0.081	0.046	44.097	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	VAL	0	0.012	-0.002	38.913	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	162	ALA	0	-0.056	-0.027	38.774	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	GLU	-1	-0.918	-0.946	39.474	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	164	LEU	0	0.028	0.008	41.757	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.036	-0.039	35.274	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.028	-0.012	36.913	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	167	PHE	0	0.006	0.012	37.975	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.010	-0.004	37.616	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	169	VAL	0	-0.043	-0.024	32.827	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	170	ALA	0	0.003	0.009	35.090	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	171	LEU	0	0.007	-0.002	37.417	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.017	0.012	33.077	0.001	0.001	0.000	0.000	0.000	0.000
162	A	173	ASP	-1	-0.801	-0.850	32.077	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	174	GLY	0	0.004	0.001	34.291	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	175	VAL	0	-0.014	-0.010	35.770	0.001	0.001	0.000	0.000	0.000	0.000
165	A	176	TYR	0	-0.007	-0.017	28.421	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	177	PHE	0	-0.016	-0.025	32.475	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	178	ALA	0	0.020	0.026	35.946	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	GLY	0	0.025	0.012	36.571	0.002	0.002	0.000	0.000	0.000	0.000
169	A	180	HIS	0	-0.032	-0.012	31.695	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.071	-0.041	35.771	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.951	-0.973	39.045	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	183	PRO	0	0.006	0.011	37.705	0.002	0.002	0.000	0.000	0.000	0.000
173	A	184	ASP	-1	-0.954	-0.967	39.594	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.047	-0.033	42.972	0.002	0.002	0.000	0.000	0.000	0.000
175	A	186	THR	0	-0.043	-0.012	39.473	0.002	0.002	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.836	-0.905	41.327	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	188	VAL	0	0.071	0.019	35.710	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	GLU	-1	-0.797	-0.883	39.098	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.826	0.893	40.619	0.018	0.018	0.000	0.000	0.000	0.000
180	A	191	MET	0	-0.004	0.000	40.675	0.001	0.001	0.000	0.000	0.000	0.000
181	A	192	TYR	0	0.050	0.008	34.354	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.815	0.892	40.515	0.013	0.013	0.000	0.000	0.000	0.000
183	A	194	ARG	1	0.876	0.923	43.758	0.017	0.017	0.000	0.000	0.000	0.000
184	A	195	LEU	0	0.023	0.030	38.744	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ARG	1	0.854	0.929	42.439	0.010	0.010	0.000	0.000	0.000	0.000
186	A	197	GLN	0	0.057	0.029	43.657	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.018	0.003	45.464	0.001	0.001	0.000	0.000	0.000	0.000
188	A	199	LEU	0	0.002	-0.007	40.678	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.884	-0.956	45.323	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	201	ALA	0	-0.036	-0.013	47.769	0.001	0.001	0.000	0.000	0.000	0.000
191	A	202	LEU	0	-0.009	-0.017	46.298	0.000	0.000	0.000	0.000	0.000	0.000
192	A	203	ILE	0	0.010	0.017	44.555	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	PRO	0	0.018	0.008	48.530	0.000	0.000	0.000	0.000	0.000	0.000
194	A	205	VAL	0	-0.011	-0.004	51.716	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.059	0.020	46.599	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	LEU	0	-0.045	-0.013	48.499	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.918	-0.967	51.618	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.958	-0.965	52.593	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.038	-0.028	49.581	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	HIS	0	-0.099	-0.031	53.059	0.001	0.001	0.000	0.000	0.000	0.000
201	A	212	HIS	0	-0.004	0.015	56.303	0.001	0.001	0.000	0.000	0.000	0.000
202	A	213	HIS	0	-0.070	-0.040	52.584	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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