FMO DATABASE

FMODB ID: 5JNKZ

Calculation Name: 2VZN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VZN

Chain ID: A

ChEMBL ID:

UniProt ID: P35778

Base Structure: X-ray

Registration Date: 2023-09-22

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2633477.630527
FMO2-HF: Nuclear repulsion	2544463.393707
FMO2-HF: Total energy	-89014.23682
FMO2-MP2: Total energy	-89266.214351

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-21.647	-19.737	9.093	-5.308	-5.693	-0.04

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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	4	CYS	0	-0.104	-0.031	3.273	-1.116	1.688	0.067	-1.262	-1.609	0.005
4	A	5	ASN	0	0.016	0.002	3.413	-0.311	0.455	0.006	-0.262	-0.509	0.000
5	A	6	LEU	0	0.025	0.026	4.262	0.689	0.968	-0.001	-0.047	-0.231	0.000
6	A	7	GLN	0	0.033	0.005	7.381	0.386	0.386	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.024	-0.024	10.166	0.264	0.264	0.000	0.000	0.000	0.000
8	A	9	CYS	0	-0.006	0.005	8.863	-0.211	-0.211	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.938	0.965	7.876	0.955	0.955	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.920	0.962	12.217	0.915	0.915	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.038	-0.014	14.667	0.093	0.093	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.019	-0.006	15.418	0.052	0.052	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.004	0.019	14.046	0.062	0.062	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.005	-0.002	9.160	-0.114	-0.114	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.012	0.000	6.396	0.385	0.385	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.025	-0.009	9.373	0.351	0.351	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.032	-0.025	5.877	0.435	0.435	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.029	0.016	7.576	0.128	0.128	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.002	0.006	10.990	0.126	0.126	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.053	0.025	8.844	-0.167	-0.167	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.005	-0.001	10.454	0.007	0.007	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.014	-0.013	12.853	-0.097	-0.097	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.009	-0.001	14.246	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.001	-0.001	17.416	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.027	0.027	19.584	0.037	0.037	0.000	0.000	0.000	0.000
26	A	28	PRO	0	-0.009	-0.023	20.860	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	29	MET	0	0.024	0.015	23.611	0.013	0.013	0.000	0.000	0.000	0.000
28	A	30	CYS	0	-0.178	-0.059	19.417	0.021	0.021	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.029	0.008	25.380	0.012	0.012	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.841	-0.932	28.773	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	33	TYR	0	-0.007	0.009	23.562	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.027	-0.021	26.727	0.013	0.013	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.027	-0.050	25.871	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.023	0.028	19.951	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.005	0.017	19.731	0.013	0.013	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.035	-0.035	19.755	0.008	0.008	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.007	-0.020	22.267	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.807	-0.918	21.768	-0.301	-0.301	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.067	0.041	24.205	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.806	-0.874	25.192	-0.233	-0.233	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.787	0.900	19.451	0.321	0.321	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.841	-0.924	22.974	-0.288	-0.288	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.062	-0.015	25.488	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	ILE	0	0.036	0.013	21.954	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.018	0.000	21.634	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.041	-0.035	24.260	0.011	0.011	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.827	0.911	27.701	0.230	0.230	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.028	0.009	23.565	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	51	ASN	0	0.044	0.024	24.791	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.845	-0.891	28.045	-0.201	-0.201	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.023	-0.010	29.278	0.016	0.016	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.805	0.889	23.687	0.405	0.405	0.000	0.000	0.000	0.000
53	A	55	GLN	0	0.011	-0.008	29.616	0.018	0.018	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.825	0.915	32.307	0.194	0.194	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.046	0.029	32.161	0.013	0.013	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.040	0.020	31.620	0.010	0.010	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.086	-0.048	33.668	0.014	0.014	0.000	0.000	0.000	0.000
58	A	60	GLY	0	-0.009	-0.001	36.797	0.010	0.010	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.903	0.949	38.083	0.165	0.165	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.737	-0.808	35.925	-0.174	-0.174	0.000	0.000	0.000	0.000
61	A	63	MET	0	0.032	0.002	38.512	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.821	0.894	36.349	0.185	0.185	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.129	0.063	38.869	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.050	-0.024	38.941	0.012	0.012	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.089	-0.044	40.834	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.016	0.018	42.492	0.004	0.004	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.026	-0.005	40.974	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.024	0.009	35.453	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.004	0.013	36.714	0.005	0.005	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.042	0.023	36.271	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.017	0.002	31.636	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.108	-0.049	33.009	0.009	0.009	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.801	0.877	28.359	0.214	0.214	0.000	0.000	0.000	0.000
74	A	76	MET	0	0.017	0.009	27.576	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.048	0.014	23.505	0.017	0.017	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.028	0.002	24.946	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.016	-0.003	20.565	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.024	0.009	19.320	0.028	0.028	0.000	0.000	0.000	0.000
79	A	81	TRP	0	0.084	0.029	16.476	-0.067	-0.067	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.781	-0.871	11.732	-1.359	-1.359	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.039	0.015	11.850	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.744	-0.821	5.246	-4.947	-4.947	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.021	-0.010	9.390	-0.090	-0.090	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.049	0.023	11.388	0.078	0.078	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.065	-0.036	9.849	0.004	0.004	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.000	0.000	6.513	0.151	0.151	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.015	0.005	10.314	0.188	0.188	0.000	0.000	0.000	0.000
88	A	90	GLN	0	-0.022	-0.035	14.045	0.107	0.107	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.825	0.907	9.802	0.466	0.466	0.000	0.000	0.000	0.000
90	A	92	TRP	0	0.022	0.012	13.831	0.075	0.075	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.036	0.021	15.313	0.083	0.083	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.009	-0.015	16.772	0.051	0.051	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.009	0.000	15.614	0.111	0.111	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.054	0.043	20.137	0.027	0.027	0.000	0.000	0.000	0.000
95	A	98	PHE	0	-0.063	-0.024	21.706	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.898	-0.948	20.760	-0.285	-0.285	0.000	0.000	0.000	0.000
97	A	100	HIS	0	-0.038	-0.039	18.403	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.730	-0.817	13.262	-0.977	-0.977	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.019	0.003	14.938	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	103	CYS	0	-0.070	-0.021	11.314	-0.169	-0.169	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.859	0.926	9.615	0.912	0.912	0.000	0.000	0.000	0.000
102	A	105	ASN	0	-0.021	-0.014	9.023	-0.202	-0.202	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.027	0.018	5.902	-0.724	-0.724	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.836	-0.930	1.841	-22.096	-24.035	9.021	-3.737	-3.344	-0.045
105	A	108	ARG	1	0.735	0.839	6.210	2.805	2.805	0.000	0.000	0.000	0.000
106	A	109	PHE	0	-0.004	-0.011	9.335	0.405	0.405	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.001	0.008	10.523	-0.303	-0.303	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.013	-0.011	10.336	0.080	0.080	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.044	0.038	13.412	0.044	0.044	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.022	-0.043	15.253	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.021	0.032	18.082	0.033	0.033	0.000	0.000	0.000	0.000
112	A	115	ILE	0	0.017	0.011	19.214	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.005	0.017	22.632	0.033	0.033	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.043	0.008	25.043	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.019	0.011	27.622	0.015	0.015	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.022	-0.043	30.710	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.010	0.003	33.361	0.006	0.006	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.031	0.011	36.275	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.028	0.010	37.009	0.008	0.008	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.902	0.941	34.080	0.081	0.081	0.000	0.000	0.000	0.000
121	A	124	ASN	0	0.027	0.009	31.781	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.887	0.932	33.422	0.134	0.134	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.053	0.052	31.656	0.004	0.004	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.041	-0.070	29.985	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.041	-0.005	25.355	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	ASN	0	0.018	0.010	27.438	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.787	-0.856	29.988	-0.190	-0.190	0.000	0.000	0.000	0.000
128	A	131	MET	0	-0.005	0.008	27.154	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.021	0.016	24.938	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.015	-0.016	28.014	0.001	0.001	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.051	-0.026	30.893	0.009	0.009	0.000	0.000	0.000	0.000
132	A	135	TRP	0	0.008	-0.015	22.467	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.003	-0.035	29.034	0.004	0.004	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.033	-0.032	30.891	0.020	0.020	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.726	-0.847	29.228	-0.287	-0.287	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.052	-0.025	33.285	0.007	0.007	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.860	0.926	34.887	0.170	0.170	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.818	-0.893	35.462	-0.174	-0.174	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.026	-0.001	31.627	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.735	-0.832	35.645	-0.149	-0.149	0.000	0.000	0.000	0.000
141	A	144	ASN	0	0.036	-0.005	36.074	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.793	0.851	36.852	0.145	0.145	0.000	0.000	0.000	0.000
143	A	146	TRP	0	0.035	0.011	32.600	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.018	0.001	32.003	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	148	SER	0	-0.011	-0.009	31.320	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	149	SER	0	-0.041	-0.027	30.379	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	PHE	0	0.027	0.013	26.967	0.010	0.010	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.035	0.010	29.406	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.015	-0.014	28.914	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.840	-0.900	29.902	-0.210	-0.210	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.828	-0.928	27.502	-0.305	-0.305	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.052	-0.040	29.774	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.042	-0.012	31.209	0.004	0.004	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.026	-0.009	24.158	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	158	MET	0	-0.009	-0.020	28.073	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.849	0.933	29.575	0.195	0.195	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.052	-0.023	30.171	0.008	0.008	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.083	0.056	26.222	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	162	HIS	0	-0.047	-0.019	23.716	-0.062	-0.062	0.000	0.000	0.000	0.000
160	A	163	TYR	0	-0.022	-0.019	25.955	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.028	-0.040	26.176	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.018	0.007	19.747	-0.061	-0.061	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.029	-0.004	23.457	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.032	-0.014	25.397	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	TRP	0	0.049	0.061	21.637	0.022	0.022	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.002	-0.007	23.651	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.913	0.949	20.942	0.351	0.351	0.000	0.000	0.000	0.000
168	A	171	THR	0	-0.003	0.006	18.381	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.013	-0.023	18.099	0.049	0.049	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.833	0.920	14.586	0.642	0.642	0.000	0.000	0.000	0.000
171	A	174	ILE	0	0.037	0.018	17.093	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.010	0.008	14.846	0.017	0.017	0.000	0.000	0.000	0.000
173	A	176	CYS	0	-0.103	-0.038	15.760	-0.050	-0.050	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.034	0.009	17.081	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.820	0.887	17.927	0.286	0.286	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.005	0.018	21.221	0.009	0.009	0.000	0.000	0.000	0.000
177	A	180	MET	0	0.005	0.028	23.270	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.007	0.001	25.698	0.002	0.002	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.784	0.898	28.556	0.085	0.085	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.705	-0.806	30.617	-0.168	-0.168	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.021	-0.018	31.085	0.009	0.009	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.838	-0.898	33.970	-0.108	-0.108	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.061	-0.031	35.556	0.008	0.008	0.000	0.000	0.000	0.000
184	A	187	TRP	0	0.012	0.008	35.316	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	THR	0	-0.048	-0.024	31.554	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.855	0.913	27.706	0.185	0.185	0.000	0.000	0.000	0.000
187	A	190	HIS	0	-0.059	-0.032	26.545	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.008	-0.012	20.733	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.011	0.000	21.500	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.023	0.023	16.800	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	ASN	0	0.053	0.030	12.049	0.122	0.122	0.000	0.000	0.000	0.000
192	A	196	TYR	0	-0.031	-0.046	15.524	0.040	0.040	0.000	0.000	0.000	0.000
193	A	197	GLY	0	0.036	0.027	14.220	-0.116	-0.116	0.000	0.000	0.000	0.000
194	A	198	PRO	0	-0.018	-0.020	14.810	0.086	0.086	0.000	0.000	0.000	0.000
195	A	199	ALA	0	0.004	-0.002	15.701	0.078	0.078	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.009	-0.003	17.393	0.051	0.051	0.000	0.000	0.000	0.000
197	A	201	ASN	0	-0.032	-0.021	20.806	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.024	0.001	20.259	0.003	0.003	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.031	0.006	22.933	0.034	0.034	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.009	0.018	25.952	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	ALA	0	-0.040	-0.018	24.971	0.019	0.019	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.039	-0.012	26.967	0.002	0.002	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.009	0.013	26.874	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	208	TYR	0	-0.024	-0.047	27.050	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.816	-0.887	29.409	-0.199	-0.199	0.000	0.000	0.000	0.000
206	A	210	ILE	0	0.048	0.025	31.766	0.009	0.009	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.952	0.978	35.275	0.165	0.165	0.000	0.000	0.000	0.000
208	A	212	LYS	1	0.869	0.922	37.440	0.154	0.154	0.000	0.000	0.000	0.000
209	A	213	HIS	0	0.059	0.026	41.268	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	HIS	0	0.021	0.007	44.024	0.002	0.002	0.000	0.000	0.000	0.000
211	A	215	HIS	0	0.030	0.006	46.274	0.003	0.003	0.000	0.000	0.000	0.000
212	A	216	HIS	0	0.027	0.003	49.505	0.004	0.004	0.000	0.000	0.000	0.000
213	A	217	HIS	0	-0.058	-0.009	46.738	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	HIS	0	-0.013	0.007	49.918	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)