FMO DATABASE

FMODB ID: 4JL4N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2631632.2145
FMO2-HF: Nuclear repulsion	2542618.449817
FMO2-HF: Total energy	-89013.764683
FMO2-MP2: Total energy	-89265.796217

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.
-9.156	-3.226	0.317	-2.644	-3.604	0.005

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 : 0.008 / q_NPA : -0.006

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	-0.096	-0.030	3.047	-2.566	1.089	0.136	-1.786	-2.005	0.009
4	A	5	ASN	0	-0.002	-0.009	2.608	-0.509	0.545	0.164	-0.331	-0.888	0.000
5	A	6	LEU	0	0.022	0.023	4.368	0.083	0.330	-0.001	-0.038	-0.207	0.000
6	A	7	GLN	0	0.021	-0.005	7.023	0.382	0.382	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.052	-0.026	10.094	0.247	0.247	0.000	0.000	0.000	0.000
8	A	9	CYS	0	0.001	0.002	9.292	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.930	0.975	6.835	0.571	0.571	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.941	0.978	11.665	0.737	0.737	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.028	-0.012	14.217	0.106	0.106	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.020	-0.006	14.818	0.041	0.041	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.000	0.016	13.582	0.032	0.032	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.007	0.002	9.801	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	16	HIS	0	-0.004	-0.020	6.191	0.150	0.150	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.028	-0.008	9.166	0.242	0.242	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.032	-0.017	5.432	0.490	0.490	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.023	0.015	7.207	0.316	0.316	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.023	0.015	10.955	0.180	0.180	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.043	0.012	8.284	-0.243	-0.243	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.014	0.001	10.410	0.033	0.033	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.037	-0.021	13.165	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.006	-0.006	14.518	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.007	-0.006	17.624	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.031	0.027	19.286	0.038	0.038	0.000	0.000	0.000	0.000
26	A	28	PRO	0	0.000	-0.014	20.569	0.004	0.004	0.000	0.000	0.000	0.000
27	A	29	MET	0	0.010	0.010	23.037	0.023	0.023	0.000	0.000	0.000	0.000
28	A	30	CYS	0	-0.185	-0.055	18.937	0.033	0.033	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.040	0.016	24.854	0.010	0.010	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.860	-0.939	28.312	-0.123	-0.123	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.019	0.016	23.139	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.040	-0.033	26.187	0.017	0.017	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.013	-0.036	25.418	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.028	0.017	19.209	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.021	0.011	19.519	0.013	0.013	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.053	-0.042	19.671	0.024	0.024	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.027	-0.018	22.063	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.809	-0.918	21.668	-0.287	-0.287	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.045	0.031	24.101	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.819	-0.887	25.069	-0.247	-0.247	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.811	0.902	19.270	0.320	0.320	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.859	-0.927	22.965	-0.259	-0.259	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.063	-0.021	25.467	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	ILE	0	0.026	0.008	22.121	0.002	0.002	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.011	0.006	21.576	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.014	-0.020	24.238	0.011	0.011	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.823	0.911	27.899	0.218	0.218	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.053	0.021	23.933	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	51	ASN	0	0.062	0.048	24.938	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.858	-0.886	28.125	-0.181	-0.181	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.035	-0.017	29.310	0.014	0.014	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.803	0.890	24.182	0.347	0.347	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.008	-0.028	29.905	0.019	0.019	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.865	0.931	32.569	0.175	0.175	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.056	0.029	32.462	0.012	0.012	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.030	0.018	31.954	0.009	0.009	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.082	-0.045	33.968	0.012	0.012	0.000	0.000	0.000	0.000
58	A	60	GLY	0	-0.012	-0.004	37.221	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.915	0.960	38.098	0.147	0.147	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.779	-0.835	36.253	-0.159	-0.159	0.000	0.000	0.000	0.000
61	A	63	MET	0	0.050	0.010	38.757	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.826	0.896	37.009	0.168	0.168	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.125	0.054	39.219	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.028	-0.002	39.386	0.009	0.009	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.080	-0.042	41.297	0.006	0.006	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.026	0.023	42.981	0.005	0.005	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.055	-0.018	41.403	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.015	0.004	36.087	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.017	0.005	37.051	0.004	0.004	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.037	0.029	36.501	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.023	-0.008	31.977	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.111	-0.052	33.429	0.007	0.007	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.818	0.900	29.158	0.175	0.175	0.000	0.000	0.000	0.000
74	A	76	MET	0	0.013	0.008	28.112	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.047	0.011	24.160	0.012	0.012	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.047	0.013	25.426	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.021	-0.006	20.974	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.013	0.003	19.386	0.019	0.019	0.000	0.000	0.000	0.000
79	A	81	TRP	0	0.075	0.021	16.366	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.802	-0.889	11.724	-1.053	-1.053	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.046	0.013	11.968	-0.091	-0.091	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.744	-0.833	5.435	-3.902	-3.902	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.000	-0.002	9.326	-0.192	-0.192	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.025	0.018	11.368	0.023	0.023	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.069	-0.026	9.556	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.004	-0.004	6.494	0.057	0.057	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.036	-0.007	10.144	0.152	0.152	0.000	0.000	0.000	0.000
88	A	90	GLN	0	-0.019	-0.032	13.821	0.119	0.119	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.838	0.930	10.001	0.979	0.979	0.000	0.000	0.000	0.000
90	A	92	TRP	0	0.033	0.013	13.192	0.074	0.074	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.015	0.009	14.822	0.098	0.098	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.020	-0.013	16.113	0.077	0.077	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.002	-0.005	15.194	0.116	0.116	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.043	0.032	20.339	0.036	0.036	0.000	0.000	0.000	0.000
95	A	98	PHE	0	-0.064	-0.040	21.499	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.895	-0.942	20.604	-0.323	-0.323	0.000	0.000	0.000	0.000
97	A	100	HIS	0	-0.035	-0.034	18.566	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.727	-0.815	13.197	-1.048	-1.048	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.022	0.001	14.452	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	103	CYS	0	-0.041	-0.026	11.178	-0.108	-0.108	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.849	0.926	9.754	0.811	0.811	0.000	0.000	0.000	0.000
102	A	105	ASN	0	-0.006	-0.014	9.603	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.031	0.031	6.462	-0.712	-0.712	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.888	-0.960	3.325	-7.224	-6.250	0.018	-0.489	-0.504	-0.004
105	A	108	ARG	1	0.728	0.835	7.350	1.846	1.846	0.000	0.000	0.000	0.000
106	A	109	PHE	0	0.022	0.003	10.573	0.255	0.255	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.006	0.006	11.458	-0.246	-0.246	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.005	-0.006	10.869	0.076	0.076	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.027	0.014	13.899	0.034	0.034	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.029	-0.048	15.337	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.007	0.021	18.339	0.034	0.034	0.000	0.000	0.000	0.000
112	A	115	ILE	0	0.027	0.028	19.235	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.014	0.025	22.648	0.036	0.036	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.025	0.010	24.868	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.021	0.003	27.343	0.018	0.018	0.000	0.000	0.000	0.000
116	A	119	SER	0	0.001	-0.029	30.707	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.025	0.002	33.293	0.007	0.007	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.062	0.038	35.827	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.038	0.028	36.789	0.005	0.005	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.959	0.969	33.628	0.103	0.103	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.016	-0.019	31.590	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.847	0.917	33.472	0.148	0.148	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.072	0.043	31.335	0.003	0.003	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.037	-0.057	30.210	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.043	0.001	25.464	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	ASN	0	0.017	0.002	27.605	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.789	-0.853	29.898	-0.186	-0.186	0.000	0.000	0.000	0.000
128	A	131	MET	0	0.005	0.005	26.551	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.008	0.006	25.304	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.027	-0.023	28.289	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.032	-0.017	30.985	0.010	0.010	0.000	0.000	0.000	0.000
132	A	135	TRP	0	0.007	-0.015	22.596	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	136	TYR	0	0.004	-0.032	29.204	0.007	0.007	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.018	-0.022	31.132	0.019	0.019	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.715	-0.853	29.564	-0.270	-0.270	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.054	-0.018	33.508	0.008	0.008	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.861	0.925	35.099	0.161	0.161	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.874	-0.916	35.776	-0.162	-0.162	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.026	-0.020	32.068	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.758	-0.838	36.178	-0.133	-0.133	0.000	0.000	0.000	0.000
141	A	144	ASN	0	0.051	0.008	36.553	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.809	0.856	37.093	0.127	0.127	0.000	0.000	0.000	0.000
143	A	146	TRP	0	0.011	0.009	33.155	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.023	-0.001	32.553	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	148	SER	0	-0.004	0.002	31.820	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	149	SER	0	-0.031	-0.022	31.213	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.001	-0.005	26.994	0.006	0.006	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.009	-0.004	29.981	0.003	0.003	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.009	-0.015	29.407	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.855	-0.921	29.934	-0.193	-0.193	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.843	-0.927	27.869	-0.284	-0.284	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.026	-0.032	30.302	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.041	-0.012	31.850	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.025	-0.007	24.545	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	158	MET	0	-0.015	-0.007	28.087	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.845	0.930	29.640	0.178	0.178	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.037	-0.020	30.895	0.004	0.004	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.072	0.051	26.749	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	162	HIS	0	-0.022	-0.009	24.048	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	163	TYR	0	-0.009	-0.012	26.239	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.029	-0.039	26.554	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.024	0.012	20.262	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.018	0.004	23.772	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.030	-0.012	25.572	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	TRP	0	0.050	0.051	22.388	0.020	0.020	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.026	0.010	24.113	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.920	0.946	21.936	0.278	0.278	0.000	0.000	0.000	0.000
168	A	171	THR	0	-0.004	0.009	18.982	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.019	-0.021	18.908	0.039	0.039	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.857	0.936	15.076	0.513	0.513	0.000	0.000	0.000	0.000
171	A	174	ILE	0	0.026	0.019	17.326	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.030	0.017	14.791	0.016	0.016	0.000	0.000	0.000	0.000
173	A	176	CYS	0	-0.115	-0.042	15.867	-0.064	-0.064	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.055	0.016	16.973	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.819	0.903	17.824	0.318	0.318	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.008	0.020	20.843	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	MET	0	0.008	0.025	22.832	0.005	0.005	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.006	-0.004	25.128	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.801	0.917	27.947	0.120	0.120	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.735	-0.835	30.087	-0.194	-0.194	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.023	-0.013	30.694	0.010	0.010	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.842	-0.905	33.718	-0.130	-0.130	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.060	-0.042	35.193	0.003	0.003	0.000	0.000	0.000	0.000
184	A	187	TRP	0	-0.006	0.014	35.023	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	THR	0	-0.076	-0.048	31.138	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.892	0.940	27.260	0.213	0.213	0.000	0.000	0.000	0.000
187	A	190	HIS	0	-0.051	-0.029	26.708	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	191	TYR	0	0.004	0.000	19.718	0.009	0.009	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.011	-0.006	21.576	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.014	0.015	16.650	0.004	0.004	0.000	0.000	0.000	0.000
191	A	195	ASN	0	0.079	0.039	12.234	0.130	0.130	0.000	0.000	0.000	0.000
192	A	196	TYR	0	-0.021	-0.032	16.015	0.034	0.034	0.000	0.000	0.000	0.000
193	A	197	GLY	0	0.038	0.039	14.623	-0.104	-0.104	0.000	0.000	0.000	0.000
194	A	198	PRO	0	-0.022	-0.026	15.447	0.075	0.075	0.000	0.000	0.000	0.000
195	A	199	ALA	0	-0.001	-0.005	16.170	0.060	0.060	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.009	-0.013	17.775	0.045	0.045	0.000	0.000	0.000	0.000
197	A	201	ASN	0	-0.034	-0.025	21.283	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.018	0.002	21.031	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.022	0.004	23.601	0.031	0.031	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.056	0.042	26.426	0.007	0.007	0.000	0.000	0.000	0.000
201	A	205	ALA	0	-0.056	-0.029	25.531	0.018	0.018	0.000	0.000	0.000	0.000
202	A	206	PRO	0	0.000	0.015	27.592	0.003	0.003	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.041	-0.012	27.506	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	208	TYR	0	-0.041	-0.062	27.726	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.844	-0.913	30.092	-0.158	-0.158	0.000	0.000	0.000	0.000
206	A	210	ILE	0	0.064	0.032	32.803	0.005	0.005	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.974	0.992	36.181	0.134	0.134	0.000	0.000	0.000	0.000
208	A	212	LYS	1	0.875	0.925	38.164	0.128	0.128	0.000	0.000	0.000	0.000
209	A	213	HIS	0	0.034	0.017	41.981	0.002	0.002	0.000	0.000	0.000	0.000
210	A	214	HIS	0	0.024	0.006	44.563	0.003	0.003	0.000	0.000	0.000	0.000
211	A	215	HIS	0	0.037	0.014	46.887	0.001	0.001	0.000	0.000	0.000	0.000
212	A	216	HIS	0	-0.009	-0.017	50.035	0.003	0.003	0.000	0.000	0.000	0.000
213	A	217	HIS	0	-0.051	-0.009	47.395	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	HIS	0	0.020	0.026	50.683	-0.002	-0.002	0.000	0.000	0.000	0.000

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