FMO DATABASE

FMODB ID: R5GQ8

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	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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2408436.673193
FMO2-HF: Nuclear repulsion	2326441.412627
FMO2-HF: Total energy	-81995.260566
FMO2-MP2: Total energy	-82235.626528

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.
1.545	3.049	-0.008	-0.782	-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 : 0.041 / q_NPA : 0.022

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	0.298	1.802	-0.008	-0.782	-0.714	0.004
4	A	2	TYR	0	-0.041	-0.035	6.135	0.571	0.571	0.000	0.000	0.000	0.000
5	A	3	ARG	1	0.792	0.871	9.032	0.784	0.784	0.000	0.000	0.000	0.000
6	A	4	SER	0	-0.028	-0.005	12.365	0.045	0.045	0.000	0.000	0.000	0.000
7	A	5	ARG	1	0.879	0.929	15.778	0.250	0.250	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.806	-0.873	18.439	-0.550	-0.550	0.000	0.000	0.000	0.000
9	A	7	PHE	0	-0.052	-0.028	19.810	0.042	0.042	0.000	0.000	0.000	0.000
10	A	8	TYR	0	0.050	0.020	23.614	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.003	0.000	27.104	0.014	0.014	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.955	0.980	29.994	0.131	0.131	0.000	0.000	0.000	0.000
13	A	11	VAL	0	-0.008	-0.016	31.343	0.006	0.006	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.013	-0.004	34.385	0.002	0.002	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.081	0.023	38.008	0.001	0.001	0.000	0.000	0.000	0.000
16	A	14	GLN	0	-0.019	-0.008	40.492	0.003	0.003	0.000	0.000	0.000	0.000
17	A	15	ARG	1	0.834	0.915	42.413	0.091	0.091	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.021	0.012	37.529	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.021	-0.012	38.222	0.006	0.006	0.000	0.000	0.000	0.000
20	A	18	PHE	0	0.024	0.016	33.638	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	19	THR	0	0.022	0.009	35.515	0.001	0.001	0.000	0.000	0.000	0.000
22	A	20	ASN	0	0.029	-0.002	33.841	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	21	PRO	0	-0.031	-0.002	31.627	0.010	0.010	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.072	0.009	33.399	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.003	0.004	35.961	0.000	0.000	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.858	0.954	38.514	0.114	0.114	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.061	0.028	41.208	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.030	-0.001	42.306	0.003	0.003	0.000	0.000	0.000	0.000
29	A	27	SER	0	-0.015	-0.024	43.115	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	28	GLU	-1	-0.869	-0.922	45.923	-0.068	-0.068	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.860	0.925	41.287	0.088	0.088	0.000	0.000	0.000	0.000
32	A	30	SER	0	0.027	0.026	42.122	0.001	0.001	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.001	-0.015	38.567	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	32	TYR	0	0.002	0.010	33.940	0.001	0.001	0.000	0.000	0.000	0.000
35	A	33	SER	0	0.032	0.019	37.574	0.002	0.002	0.000	0.000	0.000	0.000
36	A	34	VAL	0	0.019	0.016	32.719	0.000	0.000	0.000	0.000	0.000	0.000
37	A	35	PRO	0	-0.011	0.001	30.809	0.002	0.002	0.000	0.000	0.000	0.000
38	A	36	THR	0	0.057	0.036	29.438	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.906	0.945	18.416	0.461	0.461	0.000	0.000	0.000	0.000
40	A	38	GLN	0	0.019	0.009	24.906	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	39	ALA	0	0.001	0.007	26.942	0.002	0.002	0.000	0.000	0.000	0.000
42	A	40	LEU	0	0.026	0.010	26.594	0.004	0.004	0.000	0.000	0.000	0.000
43	A	41	ASN	0	-0.019	-0.024	22.287	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.008	0.011	24.965	0.002	0.002	0.000	0.000	0.000	0.000
45	A	43	ILE	0	0.013	0.020	28.007	0.008	0.008	0.000	0.000	0.000	0.000
46	A	44	VAL	0	-0.013	-0.013	23.243	0.007	0.007	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.859	-0.930	23.050	-0.286	-0.286	0.000	0.000	0.000	0.000
48	A	46	ALA	0	-0.075	-0.022	25.709	0.015	0.015	0.000	0.000	0.000	0.000
49	A	47	ILE	0	0.011	0.017	27.334	0.014	0.014	0.000	0.000	0.000	0.000
50	A	48	TYR	0	-0.049	-0.070	22.502	0.030	0.030	0.000	0.000	0.000	0.000
51	A	49	TYR	0	0.053	0.040	21.087	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.813	0.906	21.139	0.181	0.181	0.000	0.000	0.000	0.000
53	A	51	PRO	0	0.014	0.021	20.565	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	52	THR	0	-0.028	-0.046	16.309	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	53	PHE	0	-0.003	0.004	15.707	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	54	THR	0	-0.041	-0.016	15.446	0.070	0.070	0.000	0.000	0.000	0.000
57	A	55	ASN	0	-0.019	-0.030	16.688	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.037	-0.016	14.993	0.013	0.013	0.000	0.000	0.000	0.000
59	A	57	VAL	0	0.065	0.027	18.516	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	58	THR	0	-0.053	-0.035	18.470	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.806	-0.868	21.314	-0.329	-0.329	0.000	0.000	0.000	0.000
62	A	60	VAL	0	-0.020	-0.003	24.926	0.006	0.006	0.000	0.000	0.000	0.000
63	A	61	LYS	1	0.860	0.942	28.517	0.214	0.214	0.000	0.000	0.000	0.000
64	A	62	VAL	0	0.017	-0.016	31.764	0.006	0.006	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.019	0.012	34.611	0.003	0.003	0.000	0.000	0.000	0.000
66	A	64	ASN	0	0.054	0.022	37.528	0.002	0.002	0.000	0.000	0.000	0.000
67	A	65	GLN	0	0.013	0.012	40.263	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.022	-0.016	38.207	0.000	0.000	0.000	0.000	0.000	0.000
69	A	67	GLN	0	-0.010	0.003	42.262	0.004	0.004	0.000	0.000	0.000	0.000
70	A	68	THR	0	0.002	-0.017	43.591	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.875	-0.921	45.970	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	70	LEU	0	-0.025	0.003	47.409	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	71	GLN	0	0.020	0.008	48.635	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	GLY	0	0.007	0.009	50.448	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.031	-0.020	49.673	0.001	0.001	0.000	0.000	0.000	0.000
76	A	74	ARG	1	0.990	0.988	52.862	0.049	0.049	0.000	0.000	0.000	0.000
77	A	85	SER	0	-0.024	-0.009	50.219	0.001	0.001	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.037	0.018	49.941	0.001	0.001	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.006	-0.001	44.229	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	88	SER	0	-0.044	-0.019	44.938	0.002	0.002	0.000	0.000	0.000	0.000
81	A	89	TYR	0	-0.040	-0.069	42.474	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.010	0.013	38.204	0.002	0.002	0.000	0.000	0.000	0.000
83	A	91	SER	0	-0.004	-0.030	42.293	0.003	0.003	0.000	0.000	0.000	0.000
84	A	92	ASP	-1	-0.902	-0.935	43.373	-0.109	-0.109	0.000	0.000	0.000	0.000
85	A	93	VAL	0	0.009	0.020	38.016	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.024	-0.004	36.610	0.001	0.001	0.000	0.000	0.000	0.000
87	A	95	TYR	0	0.008	-0.006	32.243	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.034	0.030	31.207	0.001	0.001	0.000	0.000	0.000	0.000
89	A	97	ILE	0	-0.055	-0.027	25.549	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	98	LYS	1	0.942	0.980	21.378	0.429	0.429	0.000	0.000	0.000	0.000
91	A	99	PHE	0	-0.041	-0.041	21.198	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	100	HIS	0	0.024	0.033	14.176	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	101	PHE	0	0.033	0.006	15.821	0.026	0.026	0.000	0.000	0.000	0.000
94	A	102	VAL	0	0.055	0.034	11.211	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	103	TRP	0	0.032	-0.001	9.679	0.192	0.192	0.000	0.000	0.000	0.000
96	A	104	ASN	0	-0.008	-0.013	11.846	-0.130	-0.130	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.790	-0.875	8.416	-0.366	-0.366	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.854	-0.899	11.831	-0.193	-0.193	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.742	0.826	14.824	0.149	0.149	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.960	0.965	9.749	0.044	0.044	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.781	-0.848	14.585	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.053	-0.018	17.074	0.008	0.008	0.000	0.000	0.000	0.000
103	A	111	ASN	0	0.049	0.015	11.904	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	112	SER	0	0.024	0.009	14.908	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.765	-0.854	17.519	-0.157	-0.157	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.826	0.923	9.808	0.300	0.300	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.008	-0.008	14.416	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	116	PRO	0	0.071	0.028	13.999	0.006	0.006	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.058	0.030	16.441	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.884	0.935	19.828	0.133	0.133	0.000	0.000	0.000	0.000
111	A	119	HIS	0	-0.009	-0.012	17.785	0.008	0.008	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.765	-0.892	17.239	-0.452	-0.452	0.000	0.000	0.000	0.000
113	A	121	ALA	0	0.054	0.036	21.079	0.015	0.015	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.089	-0.043	23.901	0.017	0.017	0.000	0.000	0.000	0.000
115	A	123	MET	0	0.015	0.045	21.861	0.025	0.025	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.800	-0.877	24.594	-0.226	-0.226	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.886	0.929	26.546	0.156	0.156	0.000	0.000	0.000	0.000
118	A	126	SER	0	-0.061	-0.050	27.687	0.016	0.016	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.018	0.017	25.782	0.009	0.009	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.844	0.919	29.968	0.168	0.168	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.813	0.906	32.732	0.134	0.134	0.000	0.000	0.000	0.000
122	A	130	GLY	0	0.063	0.050	33.686	0.008	0.008	0.000	0.000	0.000	0.000
123	A	131	GLY	0	-0.039	-0.011	31.032	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.835	0.910	28.087	0.158	0.158	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.896	0.955	28.396	0.146	0.146	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.867	-0.925	33.410	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.002	-0.002	32.174	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	136	PHE	0	-0.017	-0.004	34.057	0.008	0.008	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.004	0.007	34.106	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	138	GLY	0	-0.029	-0.018	34.132	0.006	0.006	0.000	0.000	0.000	0.000
131	A	139	THR	0	-0.076	-0.071	35.147	0.002	0.002	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.956	0.972	35.821	0.102	0.102	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.763	-0.841	39.439	-0.096	-0.096	0.000	0.000	0.000	0.000
134	A	142	CYS	0	-0.066	-0.005	39.458	0.003	0.003	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.001	0.000	38.877	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	144	GLY	0	-0.005	-0.006	36.770	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.029	0.002	37.655	0.003	0.003	0.000	0.000	0.000	0.000
138	A	146	VAL	0	-0.028	-0.022	31.375	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.823	-0.910	34.317	-0.129	-0.129	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.844	-0.931	30.689	-0.196	-0.196	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.005	0.027	30.442	0.007	0.007	0.000	0.000	0.000	0.000
142	A	150	SER	0	0.034	0.013	29.419	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	151	GLN	0	-0.057	-0.050	24.183	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.897	-0.954	28.095	-0.170	-0.170	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.869	-0.919	31.246	-0.157	-0.157	0.000	0.000	0.000	0.000
146	A	154	TYR	0	-0.073	-0.074	26.981	0.007	0.007	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.899	-0.936	26.546	-0.283	-0.283	0.000	0.000	0.000	0.000
148	A	156	THR	0	-0.046	-0.035	30.904	0.009	0.009	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.042	-0.010	34.286	0.014	0.014	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.020	-0.013	35.588	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	159	SER	0	-0.029	-0.030	35.923	0.005	0.005	0.000	0.000	0.000	0.000
152	A	160	TYR	0	0.028	-0.008	37.950	0.004	0.004	0.000	0.000	0.000	0.000
153	A	161	TYR	0	-0.003	-0.005	37.838	0.006	0.006	0.000	0.000	0.000	0.000
154	A	162	ASN	0	-0.034	-0.015	37.370	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.018	0.012	38.042	0.008	0.008	0.000	0.000	0.000	0.000
156	A	164	VAL	0	-0.017	0.001	39.073	0.005	0.005	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.027	-0.031	35.041	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	166	ILE	0	0.017	0.010	36.173	0.009	0.009	0.000	0.000	0.000	0.000
159	A	167	ASP	-1	-0.822	-0.900	34.588	-0.178	-0.178	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.012	-0.009	33.838	0.009	0.009	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.012	0.022	35.010	0.006	0.006	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.043	-0.031	31.373	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	171	MET	0	-0.028	-0.010	30.890	0.011	0.011	0.000	0.000	0.000	0.000
164	A	172	PHE	0	-0.016	-0.017	28.437	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	173	HIS	0	-0.014	0.002	21.411	0.012	0.012	0.000	0.000	0.000	0.000
166	A	174	SER	0	-0.044	-0.048	23.179	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	175	PHE	0	0.016	0.002	25.306	0.009	0.009	0.000	0.000	0.000	0.000
168	A	176	ALA	0	0.002	0.028	21.075	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	177	TYR	0	-0.007	-0.017	21.763	0.033	0.033	0.000	0.000	0.000	0.000
170	A	178	PRO	0	0.030	0.023	21.272	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.860	0.905	17.370	0.302	0.302	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.769	-0.863	23.269	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	181	LYS	1	0.955	0.972	25.829	0.080	0.080	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.808	0.877	27.103	0.052	0.052	0.000	0.000	0.000	0.000
175	A	183	THR	0	0.023	0.024	28.588	0.000	0.000	0.000	0.000	0.000	0.000
176	A	184	PRO	0	-0.050	-0.016	26.575	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	LEU	0	-0.008	-0.007	22.750	0.013	0.013	0.000	0.000	0.000	0.000
178	A	186	LYS	1	0.931	0.957	22.074	0.164	0.164	0.000	0.000	0.000	0.000
179	A	187	SER	0	0.006	0.012	25.974	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	188	TYR	0	0.020	0.012	20.462	0.011	0.011	0.000	0.000	0.000	0.000
181	A	189	PHE	0	0.013	-0.002	26.029	0.002	0.002	0.000	0.000	0.000	0.000
182	A	190	THR	0	-0.049	-0.063	25.533	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	191	LYS	1	0.912	0.946	28.271	0.178	0.178	0.000	0.000	0.000	0.000
184	A	192	THR	0	-0.005	0.008	28.851	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	193	VAL	0	-0.039	-0.030	30.053	0.014	0.014	0.000	0.000	0.000	0.000
186	A	194	MET	0	-0.006	0.032	30.764	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.960	0.965	28.231	0.260	0.260	0.000	0.000	0.000	0.000
188	A	196	ASN	0	0.008	0.013	32.867	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.060	0.020	34.896	0.000	0.000	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.018	0.001	28.400	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	199	ILE	0	-0.006	-0.004	27.604	0.005	0.005	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.011	-0.015	22.843	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	201	PHE	0	-0.058	-0.049	22.386	0.009	0.009	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.929	0.996	20.908	0.260	0.260	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.010	-0.006	16.567	0.012	0.012	0.000	0.000	0.000	0.000
196	A	204	GLN	0	0.001	-0.041	18.593	0.030	0.030	0.000	0.000	0.000	0.000
197	A	205	SER	0	-0.027	-0.017	16.444	0.022	0.022	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.871	-0.918	17.154	-0.551	-0.551	0.000	0.000	0.000	0.000
199	A	207	CYS	0	-0.104	-0.043	20.375	0.032	0.032	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.811	-0.874	23.771	-0.227	-0.227	0.000	0.000	0.000	0.000
201	A	209	ILE	0	0.020	0.019	26.910	0.014	0.014	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.011	0.003	23.242	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	211	ASN	0	-0.033	-0.007	26.560	0.020	0.020	0.000	0.000	0.000	0.000
204	A	212	THR	0	0.038	0.020	26.950	-0.010	-0.010	0.000	0.000	0.000	0.000

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