FMO DATABASE

FMODB ID: KGZ53

Calculation Name: 2CVH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CVH

Chain ID: A

ChEMBL ID:

UniProt ID: P95547

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2704303.781286
FMO2-HF: Nuclear repulsion	2619084.161075
FMO2-HF: Total energy	-85219.62021
FMO2-MP2: Total energy	-85471.453057

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:MET)

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

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.
-24.722	-14.845	16.095	-7.949	-18.024	-0.071

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.093 / q_NPA : -0.042

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	3	SER	0	-0.025	-0.029	3.796	-0.395	0.867	-0.013	-0.443	-0.806	0.002
4	A	4	THR	0	-0.001	-0.045	5.489	1.046	1.046	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.001	-0.002	8.206	0.468	0.468	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.053	-0.019	9.672	0.368	0.368	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.968	0.982	9.706	1.233	1.233	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.052	-0.035	10.711	-0.276	-0.276	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.017	-0.003	9.207	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.688	-0.784	6.026	-4.179	-4.179	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.036	-0.031	5.819	-0.842	-0.842	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.031	-0.013	7.590	-0.091	-0.091	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.003	-0.004	3.437	0.258	0.574	0.006	-0.055	-0.268	0.000
14	A	14	GLY	0	-0.043	-0.020	2.605	-3.594	-2.695	1.659	-0.907	-1.651	-0.011
15	A	15	GLY	0	-0.013	-0.012	2.525	-5.238	-2.598	1.424	-1.727	-2.337	-0.019
16	A	16	GLY	0	0.026	0.015	2.607	0.194	1.156	2.044	-0.716	-2.290	-0.010
17	A	17	PHE	0	-0.003	-0.009	2.375	-3.775	-2.867	2.467	-0.784	-2.591	-0.024
18	A	18	ALA	0	0.032	0.016	2.311	-1.002	0.503	6.883	-3.971	-4.418	-0.013
19	A	19	PRO	0	0.005	0.012	2.379	-3.061	-3.507	0.998	1.138	-1.691	0.002
20	A	20	GLY	0	0.018	0.005	5.287	-0.301	-0.209	-0.001	-0.004	-0.087	0.000
21	A	21	VAL	0	-0.107	-0.066	6.095	-0.659	-0.659	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.004	0.006	9.192	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.016	0.000	7.002	0.053	0.053	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.004	-0.016	9.564	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.013	-0.008	11.146	-0.127	-0.127	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.010	-0.031	13.735	0.045	0.045	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.072	0.023	17.240	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.016	0.002	19.904	0.032	0.032	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.109	0.063	22.109	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.010	-0.007	22.926	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.007	-0.020	19.471	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.058	0.011	18.053	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.867	0.946	15.629	0.040	0.040	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.035	0.021	15.366	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.035	-0.004	16.633	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.040	0.025	9.862	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.014	0.019	12.128	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.007	0.002	13.125	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.003	-0.016	12.283	0.164	0.164	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.010	-0.018	7.473	-0.177	-0.177	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.007	-0.006	10.224	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.011	0.004	12.226	0.045	0.045	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.033	0.020	10.701	0.059	0.059	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.047	-0.012	9.152	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.007	0.003	10.059	0.119	0.119	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.907	0.947	9.029	-0.278	-0.278	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.890	0.961	14.050	-0.472	-0.472	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.007	0.013	12.668	0.111	0.111	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.041	0.004	14.720	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.001	-0.036	15.808	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.039	-0.027	18.016	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.786	-0.903	20.321	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.117	-0.071	22.434	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.823	-0.910	23.468	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.024	0.039	25.155	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.030	-0.016	22.887	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.067	-0.041	18.996	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.004	-0.006	22.357	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.039	0.007	23.167	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.793	-0.897	24.439	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.799	0.910	20.767	0.322	0.322	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.014	0.002	18.067	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.040	0.023	21.156	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.054	0.040	23.776	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.098	-0.032	16.541	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.009	-0.009	19.601	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.855	-0.925	20.634	-0.222	-0.222	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.058	-0.035	22.227	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.818	0.896	14.101	0.769	0.769	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.015	-0.008	19.765	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.077	-0.054	16.436	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.008	0.004	20.815	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.020	-0.010	22.222	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.860	-0.917	23.572	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.894	-0.921	21.320	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.057	-0.028	18.878	0.023	0.023	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.016	-0.003	19.454	0.025	0.025	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.008	-0.010	21.913	0.034	0.034	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.729	0.877	14.373	0.168	0.168	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.043	-0.025	15.250	0.059	0.059	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.001	0.006	18.592	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.018	0.008	19.945	0.033	0.033	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.008	-0.011	19.765	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.075	0.041	23.702	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.024	-0.006	24.459	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.008	-0.015	27.023	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.765	-0.820	28.575	0.071	0.071	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.002	-0.045	28.220	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.831	0.912	29.266	-0.081	-0.081	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.970	-0.982	28.238	0.172	0.172	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.139	0.056	22.123	0.030	0.030	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.937	0.978	22.739	-0.329	-0.329	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.941	0.977	25.433	-0.138	-0.138	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.053	0.049	22.352	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.013	0.009	19.663	0.040	0.040	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.085	-0.050	21.406	0.051	0.051	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.032	-0.031	23.505	0.027	0.027	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.022	0.003	17.485	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.843	0.937	19.408	-0.456	-0.456	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.884	0.936	20.338	-0.484	-0.484	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.035	0.024	20.846	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.015	0.004	14.692	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.767	-0.876	17.312	0.547	0.547	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.049	0.003	14.652	0.050	0.050	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.103	-0.046	14.469	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.023	-0.016	13.404	-0.109	-0.109	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.004	0.002	9.120	0.209	0.209	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.029	-0.026	8.058	0.347	0.347	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.009	0.009	10.347	-0.127	-0.127	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.018	0.007	12.084	0.031	0.031	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.029	-0.007	14.528	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.790	-0.886	17.436	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.048	0.003	19.955	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.100	-0.057	21.180	0.042	0.042	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.007	-0.029	23.162	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.054	0.045	25.734	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.809	0.920	28.071	-0.102	-0.102	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.029	-0.010	32.308	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.930	0.987	35.916	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.063	0.013	34.566	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.934	-0.955	33.969	0.064	0.064	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.913	-0.988	32.518	0.097	0.097	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.033	-0.026	29.607	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.960	1.019	29.776	-0.082	-0.082	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.019	-0.013	31.418	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.068	0.025	32.092	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.025	0.015	29.240	0.020	0.020	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.085	0.062	25.711	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.026	0.002	25.912	0.029	0.029	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.831	-0.928	26.546	0.295	0.295	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.026	0.035	21.864	0.032	0.032	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.004	-0.011	22.050	0.048	0.048	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.855	0.925	22.273	-0.219	-0.219	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.025	-0.024	21.637	0.048	0.048	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.078	0.056	17.203	0.066	0.066	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.033	0.024	17.779	0.091	0.091	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.067	-0.031	18.827	0.075	0.075	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.055	0.035	15.349	0.070	0.070	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.018	0.013	12.836	0.157	0.157	0.000	0.000	0.000	0.000
140	A	140	TRP	0	0.006	-0.006	14.416	0.135	0.135	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.016	-0.005	14.144	0.087	0.087	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.045	0.027	10.396	0.073	0.073	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.877	0.930	10.947	-1.352	-1.352	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.820	0.911	13.005	-1.071	-1.071	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.031	0.022	12.514	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.029	0.003	6.908	0.209	0.209	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.030	0.027	6.975	0.698	0.698	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.010	0.001	4.462	-0.134	-0.042	-0.001	-0.007	-0.083	0.000
149	A	149	VAL	0	-0.012	-0.008	7.322	-0.423	-0.423	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.010	0.009	8.954	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.015	-0.014	11.730	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.016	0.015	15.073	-0.076	-0.076	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.036	0.009	17.165	0.063	0.063	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.037	0.011	19.670	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.051	-0.020	21.335	0.016	0.016	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.021	-0.014	22.204	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.029	0.020	24.309	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.764	-0.887	22.659	0.101	0.101	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.012	-0.005	21.618	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.906	0.948	24.050	-0.097	-0.097	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.043	-0.007	25.163	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.857	-0.933	27.974	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.008	0.018	26.221	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.012	-0.008	25.084	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.815	0.919	19.153	0.148	0.148	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.058	-0.035	19.065	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.005	-0.018	19.100	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.032	-0.024	17.688	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.826	-0.915	19.154	0.190	0.190	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.024	0.013	21.606	0.032	0.032	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.007	0.003	19.581	0.020	0.020	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.017	-0.006	18.774	0.074	0.074	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.073	0.043	17.470	0.031	0.031	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.027	-0.026	15.110	0.040	0.040	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.846	0.920	14.918	-0.341	-0.341	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.068	-0.007	12.191	0.158	0.158	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.849	0.902	8.744	-0.917	-0.917	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.796	-0.882	5.214	1.195	1.195	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.037	-0.020	8.450	0.080	0.080	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.006	0.005	8.334	-0.134	-0.134	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.794	0.879	11.954	0.410	0.410	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.036	-0.007	13.284	-0.103	-0.103	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.811	-0.885	16.897	-0.261	-0.261	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.865	0.920	20.132	0.180	0.180	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.005	-0.002	21.705	0.020	0.020	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.017	-0.010	24.389	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.973	0.983	26.577	0.328	0.328	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.046	0.015	26.474	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.034	0.029	23.849	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.010	0.015	21.177	-0.047	-0.047	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.801	0.924	18.456	0.434	0.434	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.038	0.019	16.934	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.009	12.506	0.065	0.065	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.005	-0.010	14.098	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.000	0.007	7.232	0.050	0.050	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.779	-0.867	11.298	-0.144	-0.144	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.893	0.969	11.168	-0.144	-0.144	0.000	0.000	0.000	0.000
198	A	198	HIS	0	0.031	0.023	3.074	0.094	0.499	0.034	-0.090	-0.348	0.000
199	A	199	ARG	1	0.870	0.932	3.278	-4.171	-3.652	0.015	-0.161	-0.373	0.001
200	A	200	PHE	0	-0.019	-0.016	2.384	-0.726	-0.003	0.580	-0.222	-1.081	0.001
201	A	201	ARG	1	0.823	0.930	4.851	1.910	1.910	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.009	-0.008	7.611	0.159	0.159	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.779	-0.894	10.864	-0.193	-0.193	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.039	-0.023	12.480	0.023	0.023	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.020	-0.007	11.414	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.005	-0.025	13.427	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.012	0.012	11.740	-0.088	-0.088	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.014	0.003	13.805	0.088	0.088	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.006	-0.007	15.113	-0.086	-0.086	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.812	0.870	17.249	0.671	0.671	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.038	-0.016	18.926	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.007	-0.024	20.437	0.033	0.033	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.807	-0.911	21.959	-0.333	-0.333	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.846	0.912	18.811	0.583	0.583	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.014	0.015	17.617	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.073	-0.049	14.118	0.054	0.054	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.783	-0.848	15.607	-0.678	-0.678	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.696	-0.835	14.328	-1.336	-1.336	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.027	-0.017	16.888	0.084	0.084	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.885	-0.918	20.293	-0.538	-0.538	0.000	0.000	0.000	0.000

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