FMO DATABASE

FMODB ID: 9GN72

Calculation Name: 3VZH-A-Xray318

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	207
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2418419.36451
FMO2-HF: Nuclear repulsion	2336235.387453
FMO2-HF: Total energy	-82183.977057
FMO2-MP2: Total energy	-82425.039527

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.
1.298	2.774	-0.005	-0.773	-0.698	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 : 0.039 / 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	0.001	0.001	3.820	0.370	1.846	-0.005	-0.773	-0.698	0.004
4	A	2	TYR	0	-0.016	-0.011	6.132	0.598	0.598	0.000	0.000	0.000	0.000
5	A	3	ARG	1	0.825	0.895	9.029	0.795	0.795	0.000	0.000	0.000	0.000
6	A	4	SER	0	-0.049	-0.021	12.363	0.049	0.049	0.000	0.000	0.000	0.000
7	A	5	ARG	1	0.888	0.906	15.776	0.239	0.239	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.857	-0.901	18.437	-0.540	-0.540	0.000	0.000	0.000	0.000
9	A	7	PHE	0	-0.050	-0.027	19.862	0.045	0.045	0.000	0.000	0.000	0.000
10	A	8	TYR	0	0.038	0.014	23.651	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.006	0.002	27.104	0.015	0.015	0.000	0.000	0.000	0.000
12	A	10	ARG	1	1.028	1.018	29.948	0.131	0.131	0.000	0.000	0.000	0.000
13	A	11	VAL	0	-0.016	-0.014	31.368	0.007	0.007	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.040	-0.021	34.340	0.002	0.002	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.096	0.028	37.962	0.001	0.001	0.000	0.000	0.000	0.000
16	A	14	GLN	0	0.023	0.023	40.449	0.003	0.003	0.000	0.000	0.000	0.000
17	A	15	ARG	1	0.927	0.975	42.359	0.090	0.090	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.032	0.016	37.477	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	17	LEU	0	0.000	-0.007	38.164	0.005	0.005	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.017	0.001	33.677	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	19	THR	0	0.057	0.024	35.526	0.000	0.000	0.000	0.000	0.000	0.000
22	A	20	ASN	0	0.040	0.009	33.847	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	21	PRO	0	-0.055	-0.025	31.748	0.010	0.010	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.033	0.008	33.366	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	23	THR	0	0.018	0.022	35.928	0.001	0.001	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.979	0.975	38.346	0.070	0.070	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.020	0.017	40.747	0.001	0.001	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.044	0.032	41.328	0.002	0.002	0.000	0.000	0.000	0.000
29	A	27	SER	0	-0.102	-0.062	41.539	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	28	GLU	-1	-0.963	-0.975	42.522	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.946	0.984	40.169	0.093	0.093	0.000	0.000	0.000	0.000
32	A	30	SER	0	0.012	0.004	42.048	0.001	0.001	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.013	-0.010	38.538	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	32	TYR	0	0.018	0.018	33.741	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	33	SER	0	0.031	0.016	37.517	0.002	0.002	0.000	0.000	0.000	0.000
36	A	34	VAL	0	0.027	0.016	32.751	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	35	PRO	0	-0.011	-0.004	30.735	0.002	0.002	0.000	0.000	0.000	0.000
38	A	36	THR	0	0.056	0.042	29.361	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.915	0.944	18.581	0.444	0.444	0.000	0.000	0.000	0.000
40	A	38	GLN	0	0.011	0.006	24.574	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	39	ALA	0	0.007	0.013	26.902	0.003	0.003	0.000	0.000	0.000	0.000
42	A	40	LEU	0	0.019	0.005	26.407	0.003	0.003	0.000	0.000	0.000	0.000
43	A	41	ASN	0	-0.021	-0.024	22.486	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.006	0.006	24.930	0.003	0.003	0.000	0.000	0.000	0.000
45	A	43	ILE	0	0.022	0.024	27.981	0.008	0.008	0.000	0.000	0.000	0.000
46	A	44	VAL	0	-0.009	-0.011	23.170	0.007	0.007	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.874	-0.944	23.195	-0.266	-0.266	0.000	0.000	0.000	0.000
48	A	46	ALA	0	-0.083	-0.027	25.692	0.015	0.015	0.000	0.000	0.000	0.000
49	A	47	ILE	0	0.003	0.012	27.251	0.014	0.014	0.000	0.000	0.000	0.000
50	A	48	TYR	0	-0.050	-0.074	22.435	0.032	0.032	0.000	0.000	0.000	0.000
51	A	49	TYR	0	0.068	0.052	21.587	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.881	0.931	21.120	0.156	0.156	0.000	0.000	0.000	0.000
53	A	51	PRO	0	0.001	0.019	20.576	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	52	THR	0	-0.026	-0.052	16.206	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	53	PHE	0	-0.032	-0.012	15.722	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	54	THR	0	0.012	0.011	15.344	0.072	0.072	0.000	0.000	0.000	0.000
57	A	55	ASN	0	-0.026	-0.021	16.665	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.027	-0.012	14.955	0.012	0.012	0.000	0.000	0.000	0.000
59	A	57	VAL	0	0.057	0.024	18.472	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	58	THR	0	-0.069	-0.043	18.376	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.815	-0.881	21.249	-0.324	-0.324	0.000	0.000	0.000	0.000
62	A	60	VAL	0	-0.019	-0.001	24.857	0.007	0.007	0.000	0.000	0.000	0.000
63	A	61	LYS	1	0.908	0.974	28.452	0.218	0.218	0.000	0.000	0.000	0.000
64	A	62	VAL	0	0.011	-0.018	31.696	0.007	0.007	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.019	0.013	34.687	0.003	0.003	0.000	0.000	0.000	0.000
66	A	64	ASN	0	0.046	0.009	37.462	0.003	0.003	0.000	0.000	0.000	0.000
67	A	65	GLN	0	-0.003	-0.003	40.197	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.021	-0.016	38.374	0.000	0.000	0.000	0.000	0.000	0.000
69	A	67	GLN	0	-0.016	0.004	42.197	0.003	0.003	0.000	0.000	0.000	0.000
70	A	68	THR	0	0.004	-0.019	43.559	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.960	-0.971	45.913	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	70	LEU	0	-0.017	0.005	47.360	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	71	GLN	0	0.011	0.002	48.755	0.001	0.001	0.000	0.000	0.000	0.000
74	A	72	GLY	0	-0.001	0.004	50.408	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.040	-0.020	49.495	0.001	0.001	0.000	0.000	0.000	0.000
76	A	74	ARG	1	0.961	0.962	52.829	0.047	0.047	0.000	0.000	0.000	0.000
77	A	75	NME	0	0.029	0.024	55.728	0.000	0.000	0.000	0.000	0.000	0.000
78	A	84	ACE	0	0.048	0.011	49.416	0.000	0.000	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.053	-0.035	50.472	0.003	0.003	0.000	0.000	0.000	0.000
80	A	86	TYR	0	0.025	0.025	49.773	0.002	0.002	0.000	0.000	0.000	0.000
81	A	87	VAL	0	0.003	0.021	44.205	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	88	SER	0	-0.044	-0.021	45.011	0.001	0.001	0.000	0.000	0.000	0.000
83	A	89	TYR	0	-0.073	-0.103	42.364	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.024	0.013	38.061	0.002	0.002	0.000	0.000	0.000	0.000
85	A	91	SER	0	-0.013	-0.033	42.240	0.003	0.003	0.000	0.000	0.000	0.000
86	A	92	ASP	-1	-0.935	-0.959	43.318	-0.107	-0.107	0.000	0.000	0.000	0.000
87	A	93	VAL	0	0.011	0.030	37.985	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	94	VAL	0	0.033	-0.004	36.441	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	TYR	0	0.001	-0.009	32.143	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	96	LEU	0	0.029	0.030	31.229	0.002	0.002	0.000	0.000	0.000	0.000
91	A	97	ILE	0	-0.048	-0.024	25.488	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	98	LYS	1	1.005	1.019	21.328	0.436	0.436	0.000	0.000	0.000	0.000
93	A	99	PHE	0	-0.041	-0.041	21.142	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	100	HIS	0	0.031	0.035	14.153	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	101	PHE	0	0.042	0.012	15.738	0.024	0.024	0.000	0.000	0.000	0.000
96	A	102	VAL	0	0.053	0.034	11.186	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	103	TRP	0	0.023	-0.005	9.595	0.186	0.186	0.000	0.000	0.000	0.000
98	A	104	ASN	0	0.032	0.017	11.849	-0.125	-0.125	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.846	-0.932	8.525	-0.349	-0.349	0.000	0.000	0.000	0.000
100	A	106	ASP	-1	-0.895	-0.940	11.858	-0.139	-0.139	0.000	0.000	0.000	0.000
101	A	107	ARG	1	0.691	0.810	14.872	0.139	0.139	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.962	0.971	9.659	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.792	-0.865	14.645	0.018	0.018	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.055	-0.017	17.121	0.006	0.006	0.000	0.000	0.000	0.000
105	A	111	ASN	0	0.041	0.014	11.891	-0.073	-0.073	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.003	-0.005	14.906	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.756	-0.856	17.518	-0.139	-0.139	0.000	0.000	0.000	0.000
108	A	114	ARG	1	0.845	0.946	9.826	0.225	0.225	0.000	0.000	0.000	0.000
109	A	115	LEU	0	-0.032	-0.016	14.414	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	116	PRO	0	0.066	0.020	13.626	0.001	0.001	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.064	0.038	16.439	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.856	0.926	19.826	0.120	0.120	0.000	0.000	0.000	0.000
113	A	119	HIS	0	-0.013	-0.006	17.822	0.002	0.002	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.813	-0.906	17.837	-0.408	-0.408	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.042	0.032	21.077	0.014	0.014	0.000	0.000	0.000	0.000
116	A	122	ILE	0	-0.092	-0.047	24.056	0.017	0.017	0.000	0.000	0.000	0.000
117	A	123	MET	0	0.005	0.040	22.047	0.023	0.023	0.000	0.000	0.000	0.000
118	A	124	GLU	-1	-0.800	-0.872	24.456	-0.213	-0.213	0.000	0.000	0.000	0.000
119	A	125	ARG	1	0.914	0.953	26.783	0.142	0.142	0.000	0.000	0.000	0.000
120	A	126	SER	0	-0.089	-0.068	27.672	0.016	0.016	0.000	0.000	0.000	0.000
121	A	127	ILE	0	0.017	0.023	25.844	0.008	0.008	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.879	0.951	29.965	0.160	0.160	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.865	0.936	32.410	0.127	0.127	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.073	0.053	33.721	0.007	0.007	0.000	0.000	0.000	0.000
125	A	131	GLY	0	-0.048	-0.017	31.030	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.806	0.884	28.486	0.148	0.148	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.892	0.953	28.869	0.133	0.133	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.848	-0.914	33.402	-0.104	-0.104	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.011	-0.004	32.114	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	136	PHE	0	-0.012	-0.005	34.033	0.007	0.007	0.000	0.000	0.000	0.000
131	A	137	LEU	0	0.005	0.006	34.074	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	138	GLY	0	-0.028	-0.020	34.096	0.005	0.005	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.061	-0.042	35.111	0.002	0.002	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.953	0.963	35.504	0.097	0.097	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.780	-0.833	39.417	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	142	CYS	0	-0.078	-0.011	39.284	0.004	0.004	0.000	0.000	0.000	0.000
137	A	143	LEU	0	0.017	0.006	38.845	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	144	GLY	0	-0.007	-0.010	36.739	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.029	0.005	37.620	0.003	0.003	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.043	-0.030	31.417	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	147	ASP	-1	-0.854	-0.933	34.241	-0.121	-0.121	0.000	0.000	0.000	0.000
142	A	148	ASP	-1	-0.874	-0.966	30.506	-0.196	-0.196	0.000	0.000	0.000	0.000
143	A	149	ILE	0	-0.006	0.017	30.363	0.007	0.007	0.000	0.000	0.000	0.000
144	A	150	SER	0	0.039	0.017	29.420	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	151	GLN	0	-0.052	-0.053	24.808	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.892	-0.946	28.095	-0.167	-0.167	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.887	-0.936	31.246	-0.151	-0.151	0.000	0.000	0.000	0.000
148	A	154	TYR	0	-0.088	-0.074	27.012	0.006	0.006	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.913	-0.945	26.606	-0.278	-0.278	0.000	0.000	0.000	0.000
150	A	156	THR	0	-0.057	-0.035	30.904	0.010	0.010	0.000	0.000	0.000	0.000
151	A	157	THR	0	-0.046	-0.019	34.290	0.014	0.014	0.000	0.000	0.000	0.000
152	A	158	VAL	0	-0.039	-0.024	35.588	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	159	SER	0	-0.031	-0.035	35.905	0.005	0.005	0.000	0.000	0.000	0.000
154	A	160	TYR	0	0.026	0.002	37.877	0.004	0.004	0.000	0.000	0.000	0.000
155	A	161	TYR	0	0.007	0.002	37.822	0.005	0.005	0.000	0.000	0.000	0.000
156	A	162	ASN	0	-0.018	-0.009	37.362	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	163	GLY	0	0.008	0.007	38.052	0.008	0.008	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.016	0.004	39.031	0.005	0.005	0.000	0.000	0.000	0.000
159	A	165	ASN	0	-0.024	-0.032	34.968	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	166	ILE	0	0.013	0.005	36.090	0.009	0.009	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.869	-0.931	34.678	-0.177	-0.177	0.000	0.000	0.000	0.000
162	A	168	LEU	0	-0.018	-0.014	33.868	0.009	0.009	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.024	0.024	34.968	0.006	0.006	0.000	0.000	0.000	0.000
164	A	170	ILE	0	-0.051	-0.033	31.292	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	171	MET	0	-0.022	-0.004	30.833	0.009	0.009	0.000	0.000	0.000	0.000
166	A	172	PHE	0	-0.017	-0.022	28.395	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	173	HIS	0	-0.007	0.026	21.296	0.014	0.014	0.000	0.000	0.000	0.000
168	A	174	SER	0	-0.055	-0.080	23.131	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	175	PHE	0	0.015	0.006	25.277	0.009	0.009	0.000	0.000	0.000	0.000
170	A	176	ALA	0	0.003	0.030	21.257	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	177	TYR	0	-0.007	-0.011	21.754	0.034	0.034	0.000	0.000	0.000	0.000
172	A	178	PRO	0	0.010	0.015	21.270	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	179	LYS	1	0.935	0.939	21.570	0.079	0.079	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.755	-0.845	23.036	-0.106	-0.106	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.815	0.887	24.653	0.109	0.109	0.000	0.000	0.000	0.000
176	A	182	LYS	1	0.893	0.955	26.246	0.094	0.094	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.053	0.028	27.837	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	184	PRO	0	0.017	0.014	26.564	0.002	0.002	0.000	0.000	0.000	0.000
179	A	185	LEU	0	-0.028	-0.023	22.781	0.013	0.013	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.979	0.989	21.557	0.172	0.172	0.000	0.000	0.000	0.000
181	A	187	SER	0	0.016	0.011	25.949	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	188	TYR	0	0.033	0.018	20.723	0.004	0.004	0.000	0.000	0.000	0.000
183	A	189	PHE	0	0.008	0.001	25.982	0.002	0.002	0.000	0.000	0.000	0.000
184	A	190	THR	0	0.007	-0.003	25.369	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.940	1.000	28.206	0.182	0.182	0.000	0.000	0.000	0.000
186	A	192	THR	0	-0.031	-0.008	28.776	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	193	VAL	0	-0.022	-0.018	29.976	0.013	0.013	0.000	0.000	0.000	0.000
188	A	194	MET	0	-0.008	0.027	30.685	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.947	0.961	28.690	0.256	0.256	0.000	0.000	0.000	0.000
190	A	196	ASN	0	0.022	0.022	32.791	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.062	0.023	34.820	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	198	VAL	0	-0.019	0.004	28.288	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	199	ILE	0	-0.001	-0.004	27.446	0.004	0.004	0.000	0.000	0.000	0.000
194	A	200	THR	0	-0.012	-0.010	22.713	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	201	PHE	0	-0.064	-0.051	22.338	0.006	0.006	0.000	0.000	0.000	0.000
196	A	202	LYS	1	1.019	1.033	20.810	0.268	0.268	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.027	0.015	16.550	0.014	0.014	0.000	0.000	0.000	0.000
198	A	204	GLN	0	-0.008	-0.039	18.527	0.024	0.024	0.000	0.000	0.000	0.000
199	A	205	SER	0	-0.029	-0.019	16.470	0.017	0.017	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.915	-0.951	16.863	-0.565	-0.565	0.000	0.000	0.000	0.000
201	A	207	CYS	0	-0.134	-0.056	20.305	0.030	0.030	0.000	0.000	0.000	0.000
202	A	208	ASP	-1	-0.830	-0.924	23.706	-0.215	-0.215	0.000	0.000	0.000	0.000
203	A	209	ILE	0	-0.011	0.002	26.874	0.015	0.015	0.000	0.000	0.000	0.000
204	A	210	VAL	0	0.010	0.002	23.372	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	211	ASN	0	-0.042	-0.017	26.515	0.021	0.021	0.000	0.000	0.000	0.000
206	A	212	THR	0	-0.017	-0.018	27.109	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	213	NME	0	0.023	0.022	28.579	0.003	0.003	0.000	0.000	0.000	0.000

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