FMO DATABASE

FMODB ID: ZY57N

Calculation Name: 3VZH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VZH

Chain ID: A

ChEMBL ID:

UniProt ID: Q99YS3

Base Structure: X-ray

Registration Date: 2023-06-19

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2407666.727388
FMO2-HF: Nuclear repulsion	2325672.644814
FMO2-HF: Total energy	-81994.082574
FMO2-MP2: Total energy	-82234.530506

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:GLY)

Summations of interaction energy for fragment #1(A:-1: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.
1.38	2.885	-0.008	-0.783	-0.714	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.021

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	1	MET	0	-0.002	0.000	3.820	0.327	1.832	-0.008	-0.783	-0.714	0.004
4	A	2	TYR	0	-0.014	-0.011	6.132	0.564	0.564	0.000	0.000	0.000	0.000
5	A	3	ARG	1	0.824	0.895	9.029	0.800	0.800	0.000	0.000	0.000	0.000
6	A	4	SER	0	-0.043	-0.019	12.363	0.043	0.043	0.000	0.000	0.000	0.000
7	A	5	ARG	1	0.886	0.906	15.776	0.241	0.241	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.859	-0.903	18.437	-0.545	-0.545	0.000	0.000	0.000	0.000
9	A	7	PHE	0	-0.050	-0.027	19.862	0.043	0.043	0.000	0.000	0.000	0.000
10	A	8	TYR	0	0.039	0.014	23.651	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.004	0.002	27.104	0.014	0.014	0.000	0.000	0.000	0.000
12	A	10	ARG	1	1.028	1.018	29.952	0.132	0.132	0.000	0.000	0.000	0.000
13	A	11	VAL	0	-0.015	-0.014	31.371	0.007	0.007	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.038	-0.021	34.344	0.002	0.002	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.094	0.028	37.966	0.001	0.001	0.000	0.000	0.000	0.000
16	A	14	GLN	0	0.029	0.025	40.453	0.002	0.002	0.000	0.000	0.000	0.000
17	A	15	ARG	1	0.927	0.974	42.363	0.091	0.091	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.037	0.019	37.481	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.009	-0.012	38.168	0.005	0.005	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.004	0.010	33.680	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	19	THR	0	0.034	0.011	35.515	0.000	0.000	0.000	0.000	0.000	0.000
22	A	20	ASN	0	0.028	0.002	33.849	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	21	PRO	0	-0.039	-0.021	31.751	0.010	0.010	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.071	0.015	33.369	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.008	0.002	35.931	0.000	0.000	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.865	0.960	38.524	0.111	0.111	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.061	0.028	41.146	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.034	-0.006	42.311	0.003	0.003	0.000	0.000	0.000	0.000
29	A	27	SER	0	-0.026	-0.031	43.120	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	28	GLU	-1	-0.875	-0.920	46.069	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.878	0.935	40.173	0.087	0.087	0.000	0.000	0.000	0.000
32	A	30	SER	0	0.012	0.020	42.024	0.001	0.001	0.000	0.000	0.000	0.000
33	A	31	SER	0	0.004	-0.006	38.553	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	32	TYR	0	0.003	0.013	33.733	0.001	0.001	0.000	0.000	0.000	0.000
35	A	33	SER	0	0.035	0.018	37.522	0.002	0.002	0.000	0.000	0.000	0.000
36	A	34	VAL	0	0.035	0.021	32.756	0.000	0.000	0.000	0.000	0.000	0.000
37	A	35	PRO	0	-0.014	-0.005	30.739	0.003	0.003	0.000	0.000	0.000	0.000
38	A	36	THR	0	0.055	0.040	29.365	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.920	0.948	18.585	0.447	0.447	0.000	0.000	0.000	0.000
40	A	38	GLN	0	0.013	0.007	24.577	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	39	ALA	0	0.001	0.010	26.906	0.003	0.003	0.000	0.000	0.000	0.000
42	A	40	LEU	0	0.024	0.007	26.410	0.004	0.004	0.000	0.000	0.000	0.000
43	A	41	ASN	0	-0.023	-0.024	22.489	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.006	0.006	24.933	0.002	0.002	0.000	0.000	0.000	0.000
45	A	43	ILE	0	0.018	0.022	27.983	0.008	0.008	0.000	0.000	0.000	0.000
46	A	44	VAL	0	-0.008	-0.011	23.173	0.007	0.007	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.871	-0.944	23.196	-0.268	-0.268	0.000	0.000	0.000	0.000
48	A	46	ALA	0	-0.084	-0.026	25.693	0.015	0.015	0.000	0.000	0.000	0.000
49	A	47	ILE	0	0.007	0.013	27.253	0.014	0.014	0.000	0.000	0.000	0.000
50	A	48	TYR	0	-0.051	-0.075	22.435	0.032	0.032	0.000	0.000	0.000	0.000
51	A	49	TYR	0	0.071	0.053	21.955	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.883	0.933	21.120	0.157	0.157	0.000	0.000	0.000	0.000
53	A	51	PRO	0	0.002	0.019	20.576	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	52	THR	0	-0.020	-0.048	16.205	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	53	PHE	0	-0.021	-0.009	15.722	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	54	THR	0	-0.030	-0.006	15.346	0.064	0.064	0.000	0.000	0.000	0.000
57	A	55	ASN	0	-0.016	-0.018	16.667	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.031	-0.014	14.958	0.014	0.014	0.000	0.000	0.000	0.000
59	A	57	VAL	0	0.061	0.026	18.476	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	58	THR	0	-0.069	-0.044	18.381	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.815	-0.880	21.253	-0.327	-0.327	0.000	0.000	0.000	0.000
62	A	60	VAL	0	-0.016	0.001	24.862	0.006	0.006	0.000	0.000	0.000	0.000
63	A	61	LYS	1	0.904	0.972	28.457	0.219	0.219	0.000	0.000	0.000	0.000
64	A	62	VAL	0	0.012	-0.017	31.701	0.006	0.006	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.016	0.014	34.692	0.003	0.003	0.000	0.000	0.000	0.000
66	A	64	ASN	0	0.045	0.009	37.467	0.003	0.003	0.000	0.000	0.000	0.000
67	A	65	GLN	0	-0.001	-0.002	40.202	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.025	-0.019	38.380	0.000	0.000	0.000	0.000	0.000	0.000
69	A	67	GLN	0	-0.013	0.006	42.201	0.003	0.003	0.000	0.000	0.000	0.000
70	A	68	THR	0	-0.001	-0.023	43.564	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.953	-0.967	45.917	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	70	LEU	0	-0.020	0.002	47.364	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	71	GLN	0	0.013	0.003	48.758	0.001	0.001	0.000	0.000	0.000	0.000
74	A	72	GLY	0	0.003	0.005	50.411	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.035	-0.019	49.498	0.001	0.001	0.000	0.000	0.000	0.000
76	A	74	ARG	1	0.989	0.987	52.832	0.048	0.048	0.000	0.000	0.000	0.000
77	A	85	SER	0	-0.010	-0.005	50.184	0.001	0.001	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.030	0.015	49.779	0.001	0.001	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.004	0.002	44.208	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	88	SER	0	-0.048	-0.022	45.017	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	TYR	0	-0.072	-0.104	42.367	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.022	0.012	38.065	0.002	0.002	0.000	0.000	0.000	0.000
83	A	91	SER	0	-0.012	-0.033	42.244	0.003	0.003	0.000	0.000	0.000	0.000
84	A	92	ASP	-1	-0.929	-0.956	43.322	-0.108	-0.108	0.000	0.000	0.000	0.000
85	A	93	VAL	0	0.011	0.029	37.989	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.027	-0.004	36.445	0.002	0.002	0.000	0.000	0.000	0.000
87	A	95	TYR	0	0.002	-0.009	32.147	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.033	0.032	31.233	0.002	0.002	0.000	0.000	0.000	0.000
89	A	97	ILE	0	-0.051	-0.026	25.491	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	98	LYS	1	1.005	1.020	21.328	0.440	0.440	0.000	0.000	0.000	0.000
91	A	99	PHE	0	-0.041	-0.042	21.146	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	100	HIS	0	0.032	0.036	14.157	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	101	PHE	0	0.042	0.012	15.737	0.024	0.024	0.000	0.000	0.000	0.000
94	A	102	VAL	0	0.054	0.037	11.188	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	103	TRP	0	0.037	0.000	9.595	0.187	0.187	0.000	0.000	0.000	0.000
96	A	104	ASN	0	0.008	0.002	11.849	-0.126	-0.126	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.832	-0.921	8.524	-0.353	-0.353	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.825	-0.891	11.857	-0.151	-0.151	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.721	0.828	14.856	0.130	0.130	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.965	0.974	9.656	-0.115	-0.115	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.782	-0.860	14.641	0.016	0.016	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.053	-0.015	17.121	0.006	0.006	0.000	0.000	0.000	0.000
103	A	111	ASN	0	0.040	0.012	11.891	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	112	SER	0	-0.002	-0.004	14.906	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.754	-0.854	17.518	-0.140	-0.140	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.841	0.943	9.826	0.228	0.228	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.028	-0.014	14.414	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	116	PRO	0	0.065	0.019	13.626	0.003	0.003	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.067	0.039	16.439	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.856	0.926	19.826	0.122	0.122	0.000	0.000	0.000	0.000
111	A	119	HIS	0	-0.013	-0.007	17.822	0.003	0.003	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.819	-0.908	17.837	-0.413	-0.413	0.000	0.000	0.000	0.000
113	A	121	ALA	0	0.046	0.033	21.077	0.013	0.013	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.095	-0.047	24.056	0.017	0.017	0.000	0.000	0.000	0.000
115	A	123	MET	0	0.008	0.041	22.047	0.023	0.023	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.800	-0.872	24.456	-0.217	-0.217	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.914	0.953	26.783	0.143	0.143	0.000	0.000	0.000	0.000
118	A	126	SER	0	-0.086	-0.066	27.671	0.016	0.016	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.018	0.023	25.843	0.008	0.008	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.875	0.949	29.965	0.161	0.161	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.867	0.936	32.410	0.128	0.128	0.000	0.000	0.000	0.000
122	A	130	GLY	0	0.075	0.053	33.721	0.007	0.007	0.000	0.000	0.000	0.000
123	A	131	GLY	0	-0.049	-0.017	31.030	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.809	0.886	28.486	0.149	0.149	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.896	0.955	28.868	0.134	0.134	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.850	-0.914	33.403	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	135	VAL	0	-0.009	-0.004	32.116	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	136	PHE	0	-0.012	-0.005	34.035	0.007	0.007	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.005	0.006	34.077	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	138	GLY	0	-0.031	-0.022	34.099	0.005	0.005	0.000	0.000	0.000	0.000
131	A	139	THR	0	-0.064	-0.044	35.114	0.002	0.002	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.965	0.970	35.505	0.097	0.097	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.779	-0.833	39.419	-0.091	-0.091	0.000	0.000	0.000	0.000
134	A	142	CYS	0	-0.075	-0.012	39.287	0.004	0.004	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.015	0.006	38.848	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	144	GLY	0	-0.011	-0.011	36.742	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.027	0.006	37.623	0.003	0.003	0.000	0.000	0.000	0.000
138	A	146	VAL	0	-0.043	-0.031	31.419	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.855	-0.933	34.244	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.872	-0.965	30.506	-0.198	-0.198	0.000	0.000	0.000	0.000
141	A	149	ILE	0	-0.008	0.016	30.362	0.007	0.007	0.000	0.000	0.000	0.000
142	A	150	SER	0	0.040	0.018	29.420	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	151	GLN	0	-0.051	-0.052	24.808	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.889	-0.946	28.095	-0.170	-0.170	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.889	-0.938	31.246	-0.153	-0.153	0.000	0.000	0.000	0.000
146	A	154	TYR	0	-0.090	-0.075	27.018	0.007	0.007	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.910	-0.945	26.606	-0.281	-0.281	0.000	0.000	0.000	0.000
148	A	156	THR	0	-0.057	-0.034	30.904	0.009	0.009	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.048	-0.019	34.290	0.014	0.014	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.038	-0.023	35.588	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	159	SER	0	-0.029	-0.034	35.910	0.005	0.005	0.000	0.000	0.000	0.000
152	A	160	TYR	0	0.024	0.001	37.882	0.003	0.003	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.007	0.001	37.827	0.005	0.005	0.000	0.000	0.000	0.000
154	A	162	ASN	0	-0.017	-0.010	37.368	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.008	0.007	38.058	0.008	0.008	0.000	0.000	0.000	0.000
156	A	164	VAL	0	-0.015	0.004	39.037	0.005	0.005	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.020	-0.031	34.963	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	166	ILE	0	0.008	0.003	36.096	0.009	0.009	0.000	0.000	0.000	0.000
159	A	167	ASP	-1	-0.867	-0.929	34.684	-0.177	-0.177	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.017	-0.014	33.873	0.009	0.009	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.021	0.022	34.973	0.006	0.006	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.048	-0.032	31.296	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	171	MET	0	-0.029	-0.008	30.838	0.010	0.010	0.000	0.000	0.000	0.000
164	A	172	PHE	0	-0.016	-0.022	28.399	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	173	HIS	0	-0.005	0.026	21.300	0.015	0.015	0.000	0.000	0.000	0.000
166	A	174	SER	0	-0.059	-0.081	23.134	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	175	PHE	0	0.028	0.013	25.279	0.008	0.008	0.000	0.000	0.000	0.000
168	A	176	ALA	0	-0.014	0.021	21.258	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	177	TYR	0	-0.005	-0.012	21.750	0.031	0.031	0.000	0.000	0.000	0.000
170	A	178	PRO	0	0.021	0.016	21.271	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.862	0.913	17.603	0.277	0.277	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.775	-0.867	23.369	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	181	LYS	1	0.960	0.975	25.880	0.072	0.072	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.806	0.876	26.970	0.042	0.042	0.000	0.000	0.000	0.000
175	A	183	THR	0	0.023	0.020	28.798	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	184	PRO	0	-0.035	-0.007	26.566	0.001	0.001	0.000	0.000	0.000	0.000
177	A	185	LEU	0	-0.008	-0.013	22.781	0.012	0.012	0.000	0.000	0.000	0.000
178	A	186	LYS	1	0.964	0.982	21.558	0.170	0.170	0.000	0.000	0.000	0.000
179	A	187	SER	0	0.002	0.005	25.951	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	188	TYR	0	0.035	0.018	20.719	0.004	0.004	0.000	0.000	0.000	0.000
181	A	189	PHE	0	0.012	0.000	25.985	0.002	0.002	0.000	0.000	0.000	0.000
182	A	190	THR	0	0.007	-0.003	25.375	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	191	LYS	1	0.937	1.000	28.211	0.181	0.181	0.000	0.000	0.000	0.000
184	A	192	THR	0	-0.027	-0.008	28.782	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	193	VAL	0	-0.025	-0.019	29.982	0.013	0.013	0.000	0.000	0.000	0.000
186	A	194	MET	0	-0.009	0.027	30.690	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.947	0.961	28.684	0.257	0.257	0.000	0.000	0.000	0.000
188	A	196	ASN	0	0.026	0.024	32.797	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.062	0.022	34.825	0.000	0.000	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.018	0.004	28.293	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	199	ILE	0	-0.007	-0.006	27.451	0.004	0.004	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.010	-0.009	22.719	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	201	PHE	0	-0.060	-0.050	22.342	0.007	0.007	0.000	0.000	0.000	0.000
194	A	202	LYS	1	1.017	1.033	20.816	0.270	0.270	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.026	0.015	16.555	0.015	0.015	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.011	-0.041	18.532	0.023	0.023	0.000	0.000	0.000	0.000
197	A	205	SER	0	-0.027	-0.019	16.475	0.017	0.017	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.915	-0.951	16.869	-0.566	-0.566	0.000	0.000	0.000	0.000
199	A	207	CYS	0	-0.128	-0.054	20.310	0.028	0.028	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.834	-0.926	23.711	-0.216	-0.216	0.000	0.000	0.000	0.000
201	A	209	ILE	0	-0.011	0.001	26.879	0.015	0.015	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.012	0.002	23.375	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	211	ASN	0	-0.042	-0.013	26.519	0.020	0.020	0.000	0.000	0.000	0.000
204	A	212	THR	0	0.014	0.004	27.111	-0.007	-0.007	0.000	0.000	0.000	0.000

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