FMO DATABASE

FMODB ID: LJGL9

Calculation Name: 1V6T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V6T

Chain ID: A

ChEMBL ID:

UniProt ID: O58714

Base Structure: X-ray

Registration Date: 2023-03-13

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3429309.081822
FMO2-HF: Nuclear repulsion	3329435.263242
FMO2-HF: Total energy	-99873.81858
FMO2-MP2: Total energy	-100163.006903

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.
-24.068	-15.562	11.442	-6.224	-13.724	-0.009

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 : 0.019 / q_NPA : 0.020

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	VAL	0	0.006	0.012	3.794	-1.499	0.565	-0.029	-0.981	-1.054	0.003
4	A	4	ASP	-1	-0.645	-0.745	6.386	0.002	0.002	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.012	0.001	9.824	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.050	0.010	12.290	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.024	-0.041	15.711	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.835	-0.886	18.955	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.011	-0.012	21.741	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.035	0.002	24.760	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.829	-0.930	26.434	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.020	0.000	29.478	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.011	0.006	32.555	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.031	0.018	35.884	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.889	0.942	38.581	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.039	-0.020	36.582	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.927	0.971	31.002	0.056	0.056	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.036	-0.032	29.258	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.053	0.043	27.334	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.063	-0.044	25.964	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.787	-0.904	24.774	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.918	-0.959	24.149	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.897	-0.929	24.497	-0.139	-0.139	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.008	-0.005	19.253	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.045	-0.005	19.436	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.866	0.917	19.937	0.122	0.122	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.035	-0.018	15.817	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.046	-0.011	14.539	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.023	-0.002	12.027	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.037	-0.046	14.779	0.051	0.051	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.006	0.007	17.053	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.058	-0.049	18.694	0.031	0.031	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.001	0.000	22.196	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.023	0.016	25.814	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.077	-0.051	28.663	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.022	0.016	31.451	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.072	-0.023	33.554	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.053	-0.037	28.587	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.011	-0.016	30.823	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.069	0.052	32.230	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.805	-0.922	33.002	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.068	0.010	34.608	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.016	0.004	35.410	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.043	-0.010	31.125	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.007	0.036	30.687	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.853	0.915	30.581	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.908	0.960	30.330	0.031	0.031	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.018	-0.012	25.921	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.002	0.007	26.650	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.861	0.923	27.266	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.024	0.012	26.198	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.026	0.013	22.941	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.831	0.913	23.234	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.988	-1.003	25.001	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.117	-0.069	21.481	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.941	-0.950	19.115	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.033	-0.005	18.342	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.020	-0.018	17.289	0.034	0.034	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.014	0.000	19.795	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.066	0.040	21.802	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.031	-0.024	22.701	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.010	0.003	23.281	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.029	0.012	25.690	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.043	-0.002	28.203	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.009	0.002	30.714	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.008	0.014	34.060	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.764	-0.873	36.137	0.021	0.021	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.023	0.020	35.909	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.048	-0.013	36.811	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.006	-0.010	36.569	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.017	-0.002	28.577	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.036	0.018	31.437	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.874	0.936	26.476	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.824	0.877	31.923	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.064	-0.064	33.447	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	MET	0	0.000	0.013	35.140	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.879	0.937	36.598	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.006	0.007	35.159	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.049	-0.042	37.913	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.064	0.012	35.821	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.785	-0.900	35.932	0.083	0.083	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.863	-0.888	37.999	0.052	0.052	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.025	-0.020	33.154	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.755	0.853	33.008	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.021	-0.040	33.682	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.027	-0.023	35.100	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.000	0.012	28.622	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.037	0.029	31.481	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.032	-0.017	33.050	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.021	-0.020	31.333	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.057	0.032	27.789	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.027	0.021	30.256	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.039	-0.023	33.127	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.005	-0.008	26.510	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.064	0.033	28.970	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.019	-0.005	30.606	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.017	-0.026	31.148	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.045	0.033	27.491	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.958	0.993	29.319	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.082	-0.040	31.788	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.786	-0.867	29.927	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.019	-0.001	29.778	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.018	-0.010	24.448	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.954	-0.976	23.709	0.144	0.144	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.063	-0.030	23.798	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.037	0.005	16.381	0.037	0.037	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.008	-0.011	18.573	0.037	0.037	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.001	0.004	20.736	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.826	0.908	18.496	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.031	0.020	22.161	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.824	0.908	24.039	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.026	-0.023	25.920	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.009	-0.003	27.187	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.039	0.039	28.780	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.043	-0.038	18.668	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.090	-0.077	25.631	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.021	-0.008	26.896	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.002	0.019	25.026	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.003	0.001	23.213	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.888	0.946	25.971	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.802	-0.860	29.420	0.066	0.066	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.749	-0.871	28.422	0.135	0.135	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.914	-0.962	30.147	0.088	0.088	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.005	-0.001	30.829	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.000	-0.011	26.421	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.864	0.899	27.934	-0.130	-0.130	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.006	0.010	29.695	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.015	-0.026	26.758	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.010	-0.001	24.536	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.854	-0.919	27.318	0.117	0.117	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.022	0.010	30.592	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.061	-0.036	24.332	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.010	0.010	26.061	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.848	-0.889	28.710	0.096	0.096	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.118	-0.055	28.635	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.845	-0.937	26.335	0.152	0.152	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.872	0.934	26.028	-0.131	-0.131	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.864	-0.916	22.211	0.256	0.256	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.049	-0.014	21.299	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.014	-0.001	15.648	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.018	0.000	19.346	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.002	-0.001	16.297	0.026	0.026	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.008	-0.023	17.515	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.005	0.018	17.223	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.004	-0.018	12.982	0.014	0.014	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.027	-0.033	13.979	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.025	-0.009	17.207	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.892	0.924	20.606	-0.150	-0.150	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.021	-0.013	22.064	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.018	0.006	17.895	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.842	-0.918	19.981	0.243	0.243	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.062	-0.030	21.837	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.002	-0.008	20.965	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.957	-0.971	18.413	0.341	0.341	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.900	-0.919	21.709	0.149	0.149	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.080	-0.035	25.272	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.019	0.006	24.022	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.047	-0.016	21.990	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.837	0.915	17.347	-0.271	-0.271	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.010	-0.012	16.588	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.012	-0.003	13.382	0.050	0.050	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.015	-0.002	12.082	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.724	-0.848	12.309	0.115	0.115	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.014	-0.006	10.428	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.015	-0.030	13.645	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.098	0.043	12.536	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.837	-0.917	14.540	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.836	0.921	17.869	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.011	0.010	18.756	0.013	0.013	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.072	0.030	15.785	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.042	-0.026	20.758	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.040	-0.008	21.428	0.012	0.012	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.846	-0.892	21.390	0.123	0.123	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.064	0.042	19.138	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.077	-0.049	19.715	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.021	-0.007	18.610	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.015	0.010	22.454	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.002	-0.007	25.255	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.874	0.924	27.805	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.050	0.038	26.172	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.918	0.934	27.250	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.056	0.016	27.966	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.012	0.014	27.985	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.025	0.008	24.606	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.076	-0.036	22.261	0.011	0.011	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.010	0.039	19.049	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.884	-0.948	21.669	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.859	-0.924	19.934	-0.164	-0.164	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.899	0.928	17.632	0.280	0.280	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.838	-0.888	15.939	-0.376	-0.376	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.802	-0.912	15.046	-0.082	-0.082	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.078	-0.051	14.955	0.026	0.026	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.000	11.849	0.033	0.033	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.930	-0.959	10.709	-0.200	-0.200	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.824	0.915	10.988	0.071	0.071	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.005	-0.009	8.351	0.116	0.116	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.006	-0.001	5.406	0.257	0.257	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.007	0.015	6.341	0.537	0.537	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.098	-0.035	8.097	0.164	0.164	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.027	-0.020	2.598	-0.961	-0.986	2.849	-0.764	-2.060	0.000
201	A	201	LYS	1	0.773	0.871	2.936	-0.144	1.647	2.171	-1.239	-2.723	-0.004
202	A	202	ASP	-1	-0.936	-0.981	4.185	0.312	0.064	0.010	0.376	-0.138	0.000
203	A	203	GLY	0	-0.009	0.019	7.009	-0.211	-0.211	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.036	-0.002	8.392	-0.111	-0.111	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.032	-0.002	11.304	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.948	0.982	14.055	-0.086	-0.086	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.015	0.013	17.563	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.044	-0.035	20.549	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.095	-0.070	23.434	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.022	-0.010	21.488	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.875	-0.919	20.796	0.099	0.099	0.000	0.000	0.000	0.000
212	A	212	TRP	0	-0.072	-0.023	11.324	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.007	0.004	16.458	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.869	-0.921	13.478	0.340	0.340	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.065	-0.055	11.661	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.923	0.986	10.187	-0.347	-0.347	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.020	0.010	6.959	-0.078	-0.078	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.787	-0.856	7.125	0.674	0.674	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.034	-0.048	9.242	-0.075	-0.075	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.017	0.010	7.782	0.029	0.029	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.069	0.002	11.851	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.020	0.015	13.807	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	223	HIS	1	0.873	0.942	16.624	0.056	0.056	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.112	0.051	20.251	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.902	-0.963	22.818	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.033	-0.024	25.432	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.067	0.016	25.194	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.904	0.958	22.868	0.112	0.112	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.000	0.010	21.966	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.006	0.000	20.397	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.902	-0.933	20.064	-0.232	-0.232	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.001	-0.010	17.304	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.006	-0.011	15.775	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.009	0.009	15.156	-0.067	-0.067	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.095	-0.080	14.964	-0.100	-0.100	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.038	0.026	10.962	-0.089	-0.089	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.794	0.898	10.619	0.384	0.384	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.829	0.909	10.349	0.361	0.361	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.105	0.040	8.010	-0.158	-0.158	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.024	-0.007	5.506	-0.349	-0.349	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.831	-0.911	5.483	-1.835	-1.835	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.973	-0.982	7.190	-1.315	-1.315	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.839	-0.905	2.822	-3.917	-3.363	0.088	-0.108	-0.534	0.000
244	A	244	GLY	0	-0.044	-0.013	2.662	-5.512	-4.245	1.499	-1.222	-1.544	-0.015
245	A	245	VAL	0	-0.076	-0.037	2.344	-2.919	-2.225	4.559	-1.335	-3.918	-0.004
246	A	246	LYS	1	0.874	0.925	2.980	-8.194	-5.785	0.295	-0.951	-1.753	0.011
247	A	247	ILE	0	0.010	0.003	5.787	0.178	0.178	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.016	-0.008	7.839	0.114	0.114	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.020	0.010	10.456	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	MET	0	0.004	-0.002	11.820	0.094	0.094	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.863	0.930	12.854	-0.124	-0.124	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.898	-0.944	11.695	0.296	0.296	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.094	-0.047	8.613	0.199	0.199	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.045	0.004	10.648	0.050	0.050	0.000	0.000	0.000	0.000

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