FMO DATABASE

FMODB ID: KG263

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2632602.044687
FMO2-HF: Nuclear repulsion	2543589.364902
FMO2-HF: Total energy	-89012.679784
FMO2-MP2: Total energy	-89264.794501

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.
-2.438	2.94	0.243	-2.302	-3.318	0.006

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 : 0.013 / 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	-0.089	-0.029	3.038	-5.554	-2.012	0.108	-1.766	-1.884	0.009
4	A	5	ASN	0	-0.014	-0.013	3.086	-1.270	-0.022	0.132	-0.447	-0.933	-0.003
5	A	6	LEU	0	0.064	0.037	4.318	-0.618	-0.311	-0.001	-0.036	-0.270	0.000
6	A	7	GLN	0	-0.004	-0.018	6.977	-0.163	-0.163	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.032	-0.017	10.054	-0.145	-0.145	0.000	0.000	0.000	0.000
8	A	9	CYS	0	0.042	0.026	9.229	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.905	0.973	6.980	-0.819	-0.819	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.935	0.969	11.594	-0.641	-0.641	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.019	-0.009	14.142	-0.080	-0.080	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.011	-0.001	14.775	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.004	0.016	13.394	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.011	0.006	9.963	0.138	0.138	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.007	-0.014	6.961	-0.155	-0.155	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.019	-0.009	9.917	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.042	-0.013	5.969	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.008	0.011	7.219	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.025	0.012	10.953	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.013	-0.005	8.605	-0.163	-0.163	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.006	0.006	9.996	-0.240	-0.240	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.041	-0.026	11.978	0.019	0.019	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.005	-0.008	13.486	0.054	0.054	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.012	-0.007	16.837	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.030	0.025	18.759	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	PRO	0	0.005	-0.007	20.188	0.004	0.004	0.000	0.000	0.000	0.000
27	A	29	MET	0	-0.001	-0.002	23.144	0.011	0.011	0.000	0.000	0.000	0.000
28	A	30	CYS	0	-0.184	-0.049	19.169	0.023	0.023	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.050	0.019	24.689	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.856	-0.936	27.972	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.015	0.012	22.056	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.043	-0.035	25.744	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.005	-0.025	24.909	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.036	0.017	18.439	0.009	0.009	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.028	0.007	18.875	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.076	-0.049	19.075	0.032	0.032	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.028	-0.005	21.248	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.850	-0.955	21.310	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.028	0.019	23.565	0.015	0.015	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.854	-0.921	24.430	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.901	0.961	17.368	0.239	0.239	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.859	-0.925	22.666	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.053	-0.016	25.348	0.015	0.015	0.000	0.000	0.000	0.000
44	A	46	ILE	0	0.019	0.004	21.928	0.015	0.015	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.015	0.005	21.658	0.018	0.018	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.013	-0.001	24.409	0.020	0.020	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.854	0.945	27.849	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.051	0.021	23.881	0.018	0.018	0.000	0.000	0.000	0.000
49	A	51	ASN	0	0.081	0.052	25.750	0.021	0.021	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.917	-0.927	28.624	0.014	0.014	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.042	-0.019	29.482	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.824	0.908	25.126	-0.119	-0.119	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.004	-0.021	30.581	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.889	0.946	33.265	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.035	0.021	33.217	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.027	0.019	32.823	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.077	-0.046	34.805	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	60	GLY	0	-0.008	0.001	38.052	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.929	0.981	38.132	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.789	-0.884	36.888	0.038	0.038	0.000	0.000	0.000	0.000
61	A	63	MET	0	0.062	0.013	39.417	0.003	0.003	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.834	0.924	37.712	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.133	0.067	40.006	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.008	0.010	40.250	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.072	-0.042	42.005	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.018	0.015	43.671	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.050	-0.016	42.053	0.002	0.002	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.014	-0.011	36.920	0.007	0.007	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.026	0.006	37.684	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.041	0.025	37.224	0.003	0.003	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.020	-0.012	32.723	0.004	0.004	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.110	-0.048	33.795	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.881	0.934	29.685	-0.125	-0.125	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.004	0.000	28.909	0.009	0.009	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.055	0.013	25.036	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.046	0.005	26.291	0.003	0.003	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.022	-0.005	21.695	0.014	0.014	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.019	-0.013	19.689	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	81	TRP	0	0.086	0.019	15.968	0.035	0.035	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.834	-0.929	12.120	0.203	0.203	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.025	0.007	11.805	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.767	-0.861	5.983	1.151	1.151	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.004	-0.004	9.324	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.011	0.011	11.539	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.083	-0.031	8.796	-0.124	-0.124	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.022	0.004	6.802	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.047	-0.016	10.227	0.065	0.065	0.000	0.000	0.000	0.000
88	A	90	GLN	0	-0.014	-0.029	13.635	0.031	0.031	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.871	0.953	8.730	1.004	1.004	0.000	0.000	0.000	0.000
90	A	92	TRP	0	0.046	0.008	13.128	0.014	0.014	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.017	0.014	15.203	0.019	0.019	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.038	-0.009	15.741	0.049	0.049	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.013	0.003	15.536	0.009	0.009	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.039	0.008	21.240	0.011	0.011	0.000	0.000	0.000	0.000
95	A	98	PHE	0	-0.083	-0.031	22.177	0.006	0.006	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.884	-0.938	21.939	0.104	0.104	0.000	0.000	0.000	0.000
97	A	100	HIS	0	-0.042	-0.036	19.661	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.723	-0.819	14.201	0.192	0.192	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.022	0.003	15.211	0.029	0.029	0.000	0.000	0.000	0.000
100	A	103	CYS	0	-0.095	-0.040	11.797	0.127	0.127	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.871	0.939	10.908	-0.292	-0.292	0.000	0.000	0.000	0.000
102	A	105	ASN	0	-0.025	-0.042	10.214	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.028	0.026	6.925	0.116	0.116	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.888	-0.954	4.028	6.497	6.778	0.004	-0.053	-0.231	0.000
105	A	108	ARG	1	0.796	0.907	7.543	-1.115	-1.115	0.000	0.000	0.000	0.000
106	A	109	PHE	0	0.011	-0.003	10.994	-0.179	-0.179	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.014	0.014	11.852	0.092	0.092	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.007	-0.002	11.602	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.010	0.007	14.550	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.037	-0.061	16.105	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.004	0.030	19.163	0.013	0.013	0.000	0.000	0.000	0.000
112	A	115	ILE	0	0.031	0.030	20.857	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.002	0.008	23.233	0.005	0.005	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.010	0.003	25.179	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.035	-0.006	27.650	0.006	0.006	0.000	0.000	0.000	0.000
116	A	119	SER	0	0.078	0.022	30.808	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.054	-0.016	33.419	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.056	0.035	35.772	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.053	0.039	36.514	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.959	0.973	33.442	0.068	0.068	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.012	-0.002	31.586	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.842	0.913	33.098	0.056	0.056	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.064	0.037	31.067	0.005	0.005	0.000	0.000	0.000	0.000
124	A	127	THR	0	0.000	0.001	29.933	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.043	-0.003	25.356	0.006	0.006	0.000	0.000	0.000	0.000
126	A	129	ASN	0	0.019	0.003	27.484	0.008	0.008	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.862	-0.928	29.800	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	131	MET	0	0.011	0.010	26.326	0.008	0.008	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.001	0.010	25.349	0.009	0.009	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.038	-0.031	28.504	0.010	0.010	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.027	-0.016	31.404	0.005	0.005	0.000	0.000	0.000	0.000
132	A	135	TRP	0	0.012	-0.004	22.947	0.006	0.006	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.044	-0.052	29.738	0.007	0.007	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.011	-0.019	31.633	0.003	0.003	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.741	-0.865	30.360	0.078	0.078	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.065	-0.021	34.251	0.002	0.002	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.859	0.925	35.822	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.922	-0.948	36.729	0.052	0.052	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.026	-0.020	32.981	0.006	0.006	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.815	-0.908	36.885	0.066	0.066	0.000	0.000	0.000	0.000
141	A	144	ASN	0	0.050	0.017	37.148	0.007	0.007	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.836	0.906	37.597	-0.063	-0.063	0.000	0.000	0.000	0.000
143	A	146	TRP	0	0.014	0.012	33.706	0.004	0.004	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.027	-0.004	33.005	0.009	0.009	0.000	0.000	0.000	0.000
145	A	148	SER	0	-0.042	-0.017	32.282	0.010	0.010	0.000	0.000	0.000	0.000
146	A	149	SER	0	0.004	-0.014	31.513	0.007	0.007	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.006	0.006	27.207	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.011	-0.003	30.417	0.005	0.005	0.000	0.000	0.000	0.000
149	A	152	SER	0	0.004	-0.013	29.977	0.005	0.005	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.908	-0.955	30.622	0.105	0.105	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.843	-0.928	29.180	0.133	0.133	0.000	0.000	0.000	0.000
152	A	155	ASN	0	0.040	0.016	31.197	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.055	-0.020	32.482	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.015	-0.003	25.492	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	MET	0	0.002	-0.007	29.065	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.863	0.954	30.709	-0.073	-0.073	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.014	-0.010	31.344	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.054	0.040	27.691	0.003	0.003	0.000	0.000	0.000	0.000
159	A	162	HIS	0	0.042	0.020	25.340	0.009	0.009	0.000	0.000	0.000	0.000
160	A	163	TYR	0	0.001	-0.013	26.937	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.042	-0.049	27.062	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.038	0.016	21.071	0.030	0.030	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.014	0.006	24.520	0.006	0.006	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.051	-0.021	26.193	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	TRP	0	0.051	0.047	23.093	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.030	0.008	24.847	0.008	0.008	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.920	0.943	22.491	-0.215	-0.215	0.000	0.000	0.000	0.000
168	A	171	THR	0	-0.002	0.016	19.722	0.017	0.017	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.022	-0.031	19.835	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.889	0.958	16.168	-0.247	-0.247	0.000	0.000	0.000	0.000
171	A	174	ILE	0	0.034	0.027	17.803	0.023	0.023	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.030	0.016	14.877	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	176	CYS	0	-0.118	-0.043	15.942	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.048	0.012	16.697	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.857	0.926	17.595	0.160	0.160	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.012	0.016	20.534	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.019	0.007	22.552	0.022	0.022	0.000	0.000	0.000	0.000
178	A	181	PHE	0	-0.008	-0.016	24.970	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.797	0.926	27.767	0.077	0.077	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.847	-0.926	30.066	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.001	-0.024	30.933	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.829	-0.905	33.818	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.053	-0.043	35.243	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	TRP	0	-0.015	0.016	35.164	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	188	THR	0	-0.077	-0.052	30.925	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	189	LYS	1	1.032	1.032	26.967	0.026	0.026	0.000	0.000	0.000	0.000
187	A	190	HIS	0	-0.025	-0.025	26.873	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.005	-0.010	20.634	0.017	0.017	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.000	-0.010	21.556	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.037	0.025	16.771	0.020	0.020	0.000	0.000	0.000	0.000
191	A	195	ASN	0	0.086	0.045	12.847	0.040	0.040	0.000	0.000	0.000	0.000
192	A	196	TYR	0	-0.016	-0.043	16.478	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	197	GLY	0	0.033	0.039	15.417	0.060	0.060	0.000	0.000	0.000	0.000
194	A	198	PRO	0	-0.025	-0.026	16.041	-0.039	-0.039	0.000	0.000	0.000	0.000
195	A	199	ALA	0	-0.004	-0.014	16.654	-0.052	-0.052	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.011	-0.011	18.287	0.000	0.000	0.000	0.000	0.000	0.000
197	A	201	ASN	0	-0.025	-0.006	21.840	0.010	0.010	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.016	0.002	21.441	0.009	0.009	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.011	0.000	23.972	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.058	0.046	26.826	0.006	0.006	0.000	0.000	0.000	0.000
201	A	205	ALA	0	-0.055	-0.028	25.785	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	206	PRO	0	0.000	0.012	27.866	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.044	-0.010	27.958	0.011	0.011	0.000	0.000	0.000	0.000
204	A	208	TYR	0	-0.045	-0.062	28.322	0.006	0.006	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.885	-0.944	30.685	0.115	0.115	0.000	0.000	0.000	0.000
206	A	210	ILE	0	0.060	0.034	33.368	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.976	0.995	36.773	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	212	LYS	1	0.871	0.923	38.818	-0.082	-0.082	0.000	0.000	0.000	0.000
209	A	213	HIS	0	0.027	0.009	42.622	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	HIS	0	0.006	-0.004	45.271	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	215	HIS	0	0.041	0.012	47.585	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	216	HIS	0	-0.027	-0.012	50.729	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	217	HIS	0	-0.025	0.007	48.907	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	218	HIS	0	0.026	0.022	51.457	0.000	0.000	0.000	0.000	0.000	0.000

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