FMO DATABASE

FMODB ID: QV46Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2705112.190074
FMO2-HF: Nuclear repulsion	2619893.992519
FMO2-HF: Total energy	-85218.197556
FMO2-MP2: Total energy	-85470.190615

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.
-21.367	-13.572	17.211	-6.847	-18.164	-0.058

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 : -0.075 / q_NPA : -0.032

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	-0.030	-0.019	3.796	-0.292	0.993	-0.013	-0.459	-0.814	0.002
4	A	4	THR	0	0.020	-0.016	5.372	0.897	0.994	-0.001	-0.006	-0.089	0.000
5	A	5	GLY	0	-0.008	-0.013	8.090	0.437	0.437	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.057	-0.016	9.553	0.336	0.336	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.999	1.005	9.616	1.066	1.066	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.029	-0.023	10.667	-0.286	-0.286	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.026	0.000	9.205	-0.102	-0.102	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.693	-0.813	5.964	-3.861	-3.861	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.062	-0.033	6.023	-0.882	-0.882	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.066	-0.033	7.653	-0.106	-0.106	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.003	-0.007	3.675	0.243	0.488	0.001	-0.039	-0.207	0.000
14	A	14	GLY	0	-0.036	-0.012	2.507	-3.876	-2.812	1.216	-0.834	-1.446	-0.011
15	A	15	GLY	0	-0.020	-0.015	2.468	-5.001	-2.713	1.388	-1.574	-2.103	-0.016
16	A	16	GLY	0	0.029	0.013	2.690	0.234	0.833	2.200	-0.519	-2.280	-0.010
17	A	17	PHE	0	-0.029	-0.018	2.771	-2.062	-0.880	1.168	-0.175	-2.176	-0.016
18	A	18	ALA	0	0.055	0.024	2.288	-0.587	0.351	8.555	-4.686	-4.808	-0.013
19	A	19	PRO	0	-0.018	0.003	2.419	-2.735	-4.017	1.149	1.957	-1.825	0.002
20	A	20	GLY	0	0.018	0.003	5.307	-0.423	-0.346	-0.001	-0.004	-0.072	0.000
21	A	21	VAL	0	-0.113	-0.066	6.027	-0.732	-0.732	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.004	-0.001	9.037	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.014	0.004	7.459	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.007	-0.002	9.782	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.019	-0.010	11.372	-0.113	-0.113	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.015	-0.058	13.855	0.040	0.040	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.084	0.028	17.358	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.005	0.003	20.033	0.034	0.034	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.066	0.038	22.319	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.015	-0.003	22.933	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.024	-0.021	19.845	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.058	0.015	17.991	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.881	0.932	15.575	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.052	0.035	15.311	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.024	0.000	16.553	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.027	0.018	10.088	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.012	0.013	12.037	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.004	-0.005	13.034	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.006	-0.012	11.896	0.177	0.177	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.002	-0.013	7.313	-0.168	-0.168	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.004	-0.006	10.110	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.026	-0.005	12.214	0.032	0.032	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.014	-0.002	10.569	0.041	0.041	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.040	-0.010	9.186	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.006	-0.001	10.059	0.102	0.102	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.909	0.949	9.204	-0.349	-0.349	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.974	0.993	14.008	-0.398	-0.398	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.018	0.024	12.684	0.120	0.120	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.036	0.005	14.717	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.012	-0.017	15.806	0.034	0.034	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.033	-0.024	18.010	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.781	-0.904	20.311	0.063	0.063	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.145	-0.083	22.422	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.908	-0.974	23.592	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.030	0.048	25.107	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.014	0.010	22.834	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.086	-0.054	19.154	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.002	0.000	22.265	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.044	0.006	23.063	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.817	-0.910	24.323	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.825	0.927	21.204	0.262	0.262	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.030	0.007	17.879	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.028	0.026	21.028	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.048	0.028	23.641	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.109	-0.038	16.293	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.013	-0.010	19.512	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.855	-0.929	20.514	-0.199	-0.199	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.059	-0.034	21.889	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.782	0.868	14.243	0.668	0.668	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.012	-0.004	19.710	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.055	-0.047	16.167	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.007	0.027	20.758	0.025	0.025	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.040	-0.009	22.222	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.857	-0.916	23.572	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.924	-0.947	21.444	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.053	-0.031	18.882	0.026	0.026	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.016	-0.003	19.454	0.031	0.031	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.001	-0.015	21.908	0.036	0.036	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.763	0.908	14.800	0.114	0.114	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.041	-0.020	15.497	0.067	0.067	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.009	0.001	18.591	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.016	0.002	19.945	0.039	0.039	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.007	-0.002	19.949	0.016	0.016	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.067	0.033	23.695	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.035	-0.027	24.473	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.032	0.000	27.019	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.782	-0.857	28.564	0.092	0.092	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.000	-0.043	28.198	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.852	0.937	29.257	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.955	-1.001	28.214	0.205	0.205	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.134	0.064	22.394	0.038	0.038	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.960	0.973	22.804	-0.355	-0.355	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.914	0.986	25.437	-0.161	-0.161	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.068	0.056	22.261	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.016	0.023	19.768	0.044	0.044	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.088	-0.049	21.414	0.052	0.052	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.030	-0.042	23.517	0.028	0.028	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.026	0.002	17.705	0.025	0.025	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.850	0.940	19.423	-0.460	-0.460	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.900	0.940	20.357	-0.506	-0.506	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.005	0.014	20.576	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.014	0.005	14.726	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.832	-0.919	17.362	0.592	0.592	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.011	-0.020	14.649	0.057	0.057	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.022	0.002	14.462	0.025	0.025	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.058	-0.037	13.501	-0.112	-0.112	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.016	-0.003	9.142	0.207	0.207	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.024	-0.016	8.204	0.390	0.390	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.002	0.016	10.350	-0.154	-0.154	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.009	0.003	12.078	0.058	0.058	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.031	-0.012	14.519	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.868	-0.920	17.421	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.109	0.041	19.939	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.129	-0.073	21.167	0.042	0.042	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.003	-0.023	23.338	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.043	25.991	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.815	0.923	28.104	-0.130	-0.130	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.027	0.004	32.523	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.939	0.981	36.169	-0.094	-0.094	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.067	0.026	34.815	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.932	-0.953	34.200	0.080	0.080	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.924	-0.997	32.776	0.114	0.114	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.044	-0.032	29.926	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.958	1.017	29.919	-0.096	-0.096	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.019	-0.010	31.486	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.064	0.021	32.173	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.032	0.026	29.302	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.091	0.065	25.884	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.021	0.001	25.933	0.031	0.031	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.910	-0.980	26.510	0.308	0.308	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.035	0.042	21.593	0.035	0.035	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.007	-0.027	22.015	0.051	0.051	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.923	0.968	22.199	-0.241	-0.241	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.046	-0.019	21.575	0.053	0.053	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.081	0.062	17.003	0.065	0.065	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.024	0.008	17.706	0.104	0.104	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.065	-0.030	18.837	0.073	0.073	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.067	0.037	15.327	0.072	0.072	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.021	0.017	12.713	0.164	0.164	0.000	0.000	0.000	0.000
140	A	140	TRP	0	-0.011	-0.022	14.432	0.152	0.152	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.018	0.000	14.063	0.084	0.084	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.049	0.025	10.361	0.074	0.074	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.897	0.940	10.970	-1.232	-1.232	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.800	0.913	13.029	-1.118	-1.118	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.036	0.023	12.519	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.014	0.011	7.540	0.480	0.480	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.027	0.024	7.001	0.742	0.742	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.016	-0.004	4.538	-0.217	-0.118	-0.001	-0.009	-0.089	0.000
149	A	149	VAL	0	-0.019	-0.002	7.325	-0.464	-0.464	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.005	0.004	9.103	0.026	0.026	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.030	-0.018	11.716	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.040	0.021	15.186	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.065	0.012	17.298	0.046	0.046	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.059	0.045	19.801	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.057	-0.015	21.389	0.017	0.017	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.017	-0.019	22.394	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.031	0.017	24.616	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.815	-0.914	22.665	0.120	0.120	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.021	-0.017	21.848	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.979	0.989	24.265	-0.103	-0.103	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.036	-0.006	25.178	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.848	-0.925	28.137	0.010	0.010	0.000	0.000	0.000	0.000
163	A	163	MET	0	0.005	0.021	26.146	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.030	-0.015	24.946	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.851	0.943	20.172	0.140	0.140	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.073	-0.040	19.346	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.014	-0.014	19.035	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.019	-0.014	17.955	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.857	-0.926	19.346	0.199	0.199	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.029	0.015	21.669	0.034	0.034	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.002	0.001	19.601	0.020	0.020	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.014	-0.015	18.740	0.072	0.072	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.103	0.050	17.583	0.038	0.038	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.053	-0.040	15.204	0.043	0.043	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.839	0.933	14.831	-0.370	-0.370	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.072	-0.013	12.311	0.163	0.163	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.880	0.937	8.606	-0.949	-0.949	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.758	-0.870	5.057	0.965	1.051	-0.001	-0.001	-0.084	0.000
179	A	179	ILE	0	-0.050	-0.025	8.620	0.090	0.090	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.014	0.001	8.926	-0.138	-0.138	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.790	0.894	12.068	0.359	0.359	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.036	-0.010	13.510	-0.098	-0.098	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.822	-0.897	17.037	-0.214	-0.214	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.878	0.920	20.305	0.143	0.143	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.004	-0.002	21.629	0.017	0.017	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.018	-0.012	24.566	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.970	0.983	26.256	0.309	0.309	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.047	0.016	26.632	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.046	0.035	23.776	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.029	0.025	21.897	-0.044	-0.044	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.791	0.907	18.740	0.380	0.380	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.036	0.021	16.903	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.007	12.583	0.067	0.067	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.012	-0.010	14.111	-0.062	-0.062	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.005	0.008	7.642	0.059	0.059	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.789	-0.865	11.404	-0.119	-0.119	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.900	0.975	11.526	-0.177	-0.177	0.000	0.000	0.000	0.000
198	A	198	HIS	0	0.026	0.007	3.362	-0.083	0.278	0.019	-0.077	-0.303	0.000
199	A	199	ARG	1	0.867	0.930	3.013	-3.384	-2.900	0.023	-0.142	-0.365	0.001
200	A	200	PHE	0	-0.025	-0.009	2.217	-0.337	-0.065	1.509	-0.279	-1.503	0.003
201	A	201	ARG	1	0.862	0.950	5.095	1.862	1.862	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.001	-0.011	7.811	0.173	0.173	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.787	-0.895	11.037	-0.192	-0.192	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.038	-0.020	12.716	0.017	0.017	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.008	11.672	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.004	-0.020	13.357	0.020	0.020	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.009	0.011	11.875	-0.087	-0.087	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.013	0.006	13.942	0.095	0.095	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.015	-0.012	15.092	-0.089	-0.089	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.906	0.945	17.253	0.607	0.607	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.034	-0.016	18.834	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.040	-0.058	20.340	0.034	0.034	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.806	-0.911	21.848	-0.285	-0.285	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.878	0.951	18.646	0.561	0.561	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.026	0.029	17.499	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.073	-0.042	14.068	0.053	0.053	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.826	-0.873	15.494	-0.624	-0.624	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.721	-0.867	14.402	-1.228	-1.228	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.067	-0.038	16.800	0.083	0.083	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.919	-0.952	20.216	-0.517	-0.517	0.000	0.000	0.000	0.000

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