FMO DATABASE

FMODB ID: 9G6R2

Calculation Name: 4W8V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W8V

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1T1

Base Structure: X-ray

Registration Date: 2023-06-20

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	239
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2946457.383307
FMO2-HF: Nuclear repulsion	2853364.917005
FMO2-HF: Total energy	-93092.466302
FMO2-MP2: Total energy	-93368.044399

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:102:MET)

Summations of interaction energy for fragment #1(A:102: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.
-4.047	-0.98	2.116	-1.746	-3.437	-0.014

Interaction energy analysis for fragmet #1(A:102:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.019

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	104	ASN	0	0.028	-0.010	2.530	-5.173	-2.386	2.117	-1.795	-3.108	-0.014
4	A	105	SER	0	-0.051	-0.014	3.693	0.687	0.967	-0.001	0.049	-0.329	0.000
5	A	106	LEU	0	-0.058	-0.016	6.223	0.309	0.309	0.000	0.000	0.000	0.000
6	A	107	HIS	0	-0.033	-0.017	8.609	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	108	ALA	0	0.011	-0.004	10.803	0.059	0.059	0.000	0.000	0.000	0.000
8	A	109	ILE	0	-0.014	0.007	12.704	0.009	0.009	0.000	0.000	0.000	0.000
9	A	110	THR	0	-0.041	-0.029	14.942	0.027	0.027	0.000	0.000	0.000	0.000
10	A	111	GLY	0	0.064	0.035	17.780	0.000	0.000	0.000	0.000	0.000	0.000
11	A	112	LYS	1	0.843	0.905	21.024	0.117	0.117	0.000	0.000	0.000	0.000
12	A	113	PHE	0	-0.010	-0.017	22.368	0.003	0.003	0.000	0.000	0.000	0.000
13	A	114	LYS	1	0.887	0.948	25.881	0.062	0.062	0.000	0.000	0.000	0.000
14	A	115	THR	0	-0.003	-0.008	28.911	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	116	GLN	0	-0.033	-0.013	30.796	0.003	0.003	0.000	0.000	0.000	0.000
16	A	117	SER	0	-0.062	-0.055	33.751	0.003	0.003	0.000	0.000	0.000	0.000
17	A	118	ARG	1	0.875	0.921	33.630	0.015	0.015	0.000	0.000	0.000	0.000
18	A	119	LEU	0	0.024	0.023	27.335	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	120	VAL	0	-0.006	0.018	32.057	0.003	0.003	0.000	0.000	0.000	0.000
20	A	121	VAL	0	0.021	0.007	26.476	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	122	GLY	0	0.030	0.020	29.298	0.003	0.003	0.000	0.000	0.000	0.000
22	A	123	LEU	0	-0.062	-0.039	27.477	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	124	GLY	0	0.012	0.010	26.200	0.000	0.000	0.000	0.000	0.000	0.000
24	A	125	ASP	-1	-0.920	-0.961	25.726	0.036	0.036	0.000	0.000	0.000	0.000
25	A	126	GLU	-1	-0.839	-0.870	23.350	0.032	0.032	0.000	0.000	0.000	0.000
26	A	127	SER	0	0.014	-0.028	19.533	0.012	0.012	0.000	0.000	0.000	0.000
27	A	128	VAL	0	0.057	0.005	21.289	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	129	TYR	0	0.006	0.019	14.222	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	130	GLU	-1	-0.762	-0.828	18.829	0.037	0.037	0.000	0.000	0.000	0.000
30	A	131	THR	0	0.009	0.002	20.480	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	132	SER	0	-0.056	-0.043	20.570	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	133	ILE	0	-0.016	-0.010	17.324	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	134	ARG	1	0.772	0.858	21.122	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	135	LEU	0	-0.041	-0.028	24.103	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	136	LEU	0	-0.036	-0.016	23.683	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	137	ARG	1	0.809	0.894	19.411	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	138	ASN	0	0.027	0.010	21.388	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	139	TYR	0	0.021	0.011	25.513	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	140	GLY	0	0.008	0.009	27.701	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	141	VAL	0	-0.011	-0.011	26.262	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	142	PRO	0	0.009	0.005	24.675	0.003	0.003	0.000	0.000	0.000	0.000
42	A	143	TYR	0	-0.067	-0.065	19.280	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	144	ILE	0	-0.013	-0.007	21.926	0.003	0.003	0.000	0.000	0.000	0.000
44	A	145	PRO	0	0.051	0.024	19.800	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	146	GLY	0	0.065	0.032	17.442	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	147	SER	0	-0.031	-0.019	18.522	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	148	ALA	0	0.021	0.009	20.410	0.002	0.002	0.000	0.000	0.000	0.000
48	A	149	ILE	0	0.011	0.012	19.472	0.000	0.000	0.000	0.000	0.000	0.000
49	A	150	LYS	1	0.880	0.967	17.460	0.110	0.110	0.000	0.000	0.000	0.000
50	A	151	GLY	0	-0.001	0.005	21.655	0.003	0.003	0.000	0.000	0.000	0.000
51	A	152	VAL	0	0.019	0.009	25.047	0.002	0.002	0.000	0.000	0.000	0.000
52	A	153	THR	0	-0.004	-0.026	23.305	0.000	0.000	0.000	0.000	0.000	0.000
53	A	154	ARG	1	0.917	0.954	21.993	0.061	0.061	0.000	0.000	0.000	0.000
54	A	155	HIS	0	-0.041	0.001	26.285	0.001	0.001	0.000	0.000	0.000	0.000
55	A	156	LEU	0	0.037	0.016	28.099	0.003	0.003	0.000	0.000	0.000	0.000
56	A	157	THR	0	-0.058	-0.040	26.939	0.001	0.001	0.000	0.000	0.000	0.000
57	A	158	TYR	0	0.020	-0.008	26.484	0.004	0.004	0.000	0.000	0.000	0.000
58	A	159	TYR	0	0.006	0.013	32.143	0.004	0.004	0.000	0.000	0.000	0.000
59	A	160	VAL	0	0.011	-0.002	32.863	0.002	0.002	0.000	0.000	0.000	0.000
60	A	161	LEU	0	0.019	0.002	30.757	0.002	0.002	0.000	0.000	0.000	0.000
61	A	162	ALA	0	-0.001	0.018	34.853	0.003	0.003	0.000	0.000	0.000	0.000
62	A	163	GLU	-1	-0.815	-0.889	37.727	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	164	PHE	0	-0.018	-0.021	35.393	0.000	0.000	0.000	0.000	0.000	0.000
64	A	165	ILE	0	0.008	0.021	38.432	0.001	0.001	0.000	0.000	0.000	0.000
65	A	166	ASN	0	-0.088	-0.071	41.109	0.001	0.001	0.000	0.000	0.000	0.000
66	A	167	GLU	-1	-0.828	-0.920	43.992	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	168	GLY	0	0.061	0.056	47.171	0.002	0.002	0.000	0.000	0.000	0.000
68	A	169	ASN	0	-0.060	-0.033	45.301	0.000	0.000	0.000	0.000	0.000	0.000
69	A	170	ASP	-1	-0.800	-0.896	46.242	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	171	PHE	0	-0.012	-0.009	38.530	0.000	0.000	0.000	0.000	0.000	0.000
71	A	172	TYR	0	0.063	0.026	41.115	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	173	LYS	1	0.898	0.932	40.622	0.016	0.016	0.000	0.000	0.000	0.000
73	A	174	ARG	1	0.877	0.970	40.240	0.028	0.028	0.000	0.000	0.000	0.000
74	A	175	ALA	0	0.049	0.023	36.809	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	176	LYS	1	0.853	0.927	35.738	0.015	0.015	0.000	0.000	0.000	0.000
76	A	177	THR	0	-0.021	-0.018	36.090	0.001	0.001	0.000	0.000	0.000	0.000
77	A	178	VAL	0	0.031	0.022	32.465	0.000	0.000	0.000	0.000	0.000	0.000
78	A	179	GLN	0	-0.024	-0.013	31.583	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	180	ASP	-1	-0.815	-0.904	31.127	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	181	ALA	0	0.016	0.018	32.159	0.001	0.001	0.000	0.000	0.000	0.000
81	A	182	PHE	0	0.007	-0.012	26.774	0.000	0.000	0.000	0.000	0.000	0.000
82	A	183	MET	0	-0.064	-0.022	26.641	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	184	LYS	1	0.847	0.913	27.757	0.016	0.016	0.000	0.000	0.000	0.000
84	A	185	GLY	0	0.007	0.016	30.250	0.004	0.004	0.000	0.000	0.000	0.000
85	A	186	ASP	-1	-0.849	-0.918	29.643	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	187	PRO	0	0.021	0.008	28.021	0.001	0.001	0.000	0.000	0.000	0.000
87	A	188	LYS	1	0.800	0.881	29.736	0.047	0.047	0.000	0.000	0.000	0.000
88	A	189	GLU	-1	-0.924	-0.951	32.046	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	190	ILE	0	-0.029	-0.012	34.250	0.001	0.001	0.000	0.000	0.000	0.000
90	A	191	LEU	0	-0.054	-0.030	32.455	0.000	0.000	0.000	0.000	0.000	0.000
91	A	192	SER	0	0.023	0.017	36.062	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	193	ASN	0	-0.065	-0.033	37.335	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	194	ALA	0	-0.003	0.008	36.588	0.001	0.001	0.000	0.000	0.000	0.000
94	A	195	LYS	1	0.921	0.956	38.687	0.028	0.028	0.000	0.000	0.000	0.000
95	A	196	VAL	0	0.018	0.002	37.515	0.000	0.000	0.000	0.000	0.000	0.000
96	A	197	PRO	0	-0.015	0.003	39.293	0.002	0.002	0.000	0.000	0.000	0.000
97	A	198	GLU	-1	-0.920	-0.959	42.415	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	199	ARG	1	0.929	0.963	45.110	0.029	0.029	0.000	0.000	0.000	0.000
99	A	200	CYS	0	-0.019	-0.004	39.608	0.000	0.000	0.000	0.000	0.000	0.000
100	A	201	SER	0	-0.026	-0.051	38.483	0.000	0.000	0.000	0.000	0.000	0.000
101	A	202	ARG	1	0.854	0.899	35.407	0.053	0.053	0.000	0.000	0.000	0.000
102	A	203	LEU	0	0.026	0.017	33.545	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	204	CYS	0	0.003	0.020	34.250	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	205	LYS	1	0.886	0.940	35.452	0.045	0.045	0.000	0.000	0.000	0.000
105	A	206	GLU	-1	-0.811	-0.891	32.552	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	207	PHE	0	0.017	0.004	28.867	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	208	LEU	0	0.001	-0.012	30.949	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	209	ARG	1	0.842	0.917	32.713	0.069	0.069	0.000	0.000	0.000	0.000
109	A	210	ILE	0	-0.045	-0.008	26.182	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	211	PHE	0	-0.039	-0.022	25.400	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	212	GLY	0	0.047	0.029	29.421	0.002	0.002	0.000	0.000	0.000	0.000
112	A	213	DGL	-1	-0.924	-0.975	31.926	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	214	LYS	1	0.760	0.907	26.456	0.107	0.107	0.000	0.000	0.000	0.000
114	A	215	LYS	1	0.966	0.975	32.378	0.054	0.054	0.000	0.000	0.000	0.000
115	A	216	VAL	0	0.053	0.009	32.797	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	217	PRO	0	-0.008	-0.013	32.475	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	218	GLU	-1	-0.800	-0.894	28.836	-0.080	-0.080	0.000	0.000	0.000	0.000
118	A	219	ILE	0	0.034	0.019	28.311	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	220	ILE	0	-0.004	-0.006	27.573	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	221	ASP	-1	-0.783	-0.874	26.065	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	222	GLU	-1	-0.793	-0.878	23.502	-0.120	-0.120	0.000	0.000	0.000	0.000
122	A	223	LEU	0	-0.003	-0.003	22.673	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	224	ILE	0	-0.047	-0.026	23.375	0.000	0.000	0.000	0.000	0.000	0.000
124	A	225	ARG	1	0.754	0.852	18.076	0.137	0.137	0.000	0.000	0.000	0.000
125	A	226	ILE	0	-0.013	0.017	18.763	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	227	PHE	0	-0.032	-0.037	18.574	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	228	GLY	0	0.053	0.036	20.335	0.002	0.002	0.000	0.000	0.000	0.000
128	A	229	THR	0	-0.104	-0.073	21.054	0.006	0.006	0.000	0.000	0.000	0.000
129	A	230	GLN	0	0.005	-0.003	22.919	0.004	0.004	0.000	0.000	0.000	0.000
130	A	231	LYS	1	0.864	0.927	24.231	0.020	0.020	0.000	0.000	0.000	0.000
131	A	232	LYS	1	0.915	0.964	21.274	0.050	0.050	0.000	0.000	0.000	0.000
132	A	233	GLU	-1	-0.839	-0.906	14.831	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	234	GLY	0	-0.035	-0.019	17.410	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	235	GLU	-1	-0.881	-0.933	14.511	-0.144	-0.144	0.000	0.000	0.000	0.000
135	A	236	VAL	0	-0.049	-0.029	14.121	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	237	VAL	0	-0.051	-0.022	9.654	0.026	0.026	0.000	0.000	0.000	0.000
137	A	238	PHE	0	-0.001	-0.021	13.097	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	239	PHE	0	-0.003	-0.005	9.253	0.008	0.008	0.000	0.000	0.000	0.000
139	A	240	ASP	-1	-0.792	-0.897	14.513	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	241	ALA	0	-0.032	-0.008	16.812	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	242	ILE	0	-0.004	-0.012	15.795	0.017	0.017	0.000	0.000	0.000	0.000
142	A	243	PRO	0	0.005	0.010	19.971	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	244	ILE	0	-0.039	-0.011	20.864	0.006	0.006	0.000	0.000	0.000	0.000
144	A	245	ALA	0	0.024	0.013	22.472	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	246	GLU	-1	-0.802	-0.905	20.415	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	247	GLU	-1	-0.852	-0.882	23.188	-0.094	-0.094	0.000	0.000	0.000	0.000
147	A	248	ILE	0	-0.054	-0.017	26.515	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	249	ALA	0	-0.033	-0.005	29.042	0.003	0.003	0.000	0.000	0.000	0.000
149	A	250	ASP	-1	-0.874	-0.929	32.145	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	251	LYS	1	0.914	0.942	32.977	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	252	PRO	0	0.009	0.016	30.558	0.000	0.000	0.000	0.000	0.000	0.000
152	A	253	ILE	0	-0.018	-0.023	33.901	0.004	0.004	0.000	0.000	0.000	0.000
153	A	254	LEU	0	-0.038	-0.013	30.763	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	255	GLU	-1	-0.815	-0.884	35.171	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	256	LEU	0	-0.040	-0.016	34.394	0.000	0.000	0.000	0.000	0.000	0.000
156	A	257	ASP	-1	-0.918	-0.948	36.688	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	258	ILE	0	-0.021	-0.023	36.944	0.001	0.001	0.000	0.000	0.000	0.000
158	A	259	MET	0	-0.066	-0.025	36.066	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	260	ASN	0	0.021	-0.001	37.326	0.002	0.002	0.000	0.000	0.000	0.000
160	A	261	PRO	0	-0.023	0.006	34.664	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	262	HIS	0	0.038	-0.007	36.773	0.000	0.000	0.000	0.000	0.000	0.000
162	A	263	TYR	0	-0.036	-0.005	32.152	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	264	GLY	0	0.062	0.025	36.854	0.001	0.001	0.000	0.000	0.000	0.000
164	A	265	PRO	0	-0.062	-0.023	36.833	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	266	TYR	0	0.069	0.027	35.185	0.000	0.000	0.000	0.000	0.000	0.000
166	A	267	TYR	0	-0.032	-0.015	34.342	0.000	0.000	0.000	0.000	0.000	0.000
167	A	268	GLN	0	-0.008	-0.025	39.832	0.002	0.002	0.000	0.000	0.000	0.000
168	A	269	SER	0	-0.035	-0.009	43.397	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	270	GLY	0	0.019	0.008	46.936	0.001	0.001	0.000	0.000	0.000	0.000
170	A	271	GLU	-1	-0.864	-0.912	46.364	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	272	LYS	1	0.845	0.917	42.860	0.021	0.021	0.000	0.000	0.000	0.000
172	A	273	ASN	0	0.008	-0.010	46.357	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	274	VAL	0	-0.036	0.004	40.791	0.000	0.000	0.000	0.000	0.000	0.000
174	A	275	PRO	0	0.015	0.002	42.804	0.000	0.000	0.000	0.000	0.000	0.000
175	A	276	PRO	0	-0.017	0.008	43.849	0.000	0.000	0.000	0.000	0.000	0.000
176	A	277	PRO	0	0.019	-0.012	46.875	0.001	0.001	0.000	0.000	0.000	0.000
177	A	278	GLY	0	-0.039	-0.015	49.504	0.000	0.000	0.000	0.000	0.000	0.000
178	A	279	ASP	-1	-0.850	-0.900	43.313	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	280	TRP	0	-0.054	-0.047	44.304	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	281	TYR	0	-0.016	-0.015	40.018	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	282	ASP	-1	-0.849	-0.914	37.849	0.004	0.004	0.000	0.000	0.000	0.000
182	A	283	PRO	0	-0.030	-0.022	40.582	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	284	ILE	0	-0.014	-0.014	34.129	0.002	0.002	0.000	0.000	0.000	0.000
184	A	285	PRO	0	-0.019	0.001	37.594	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	286	ILE	0	0.021	0.005	32.230	0.002	0.002	0.000	0.000	0.000	0.000
186	A	287	PHE	0	0.032	0.011	32.738	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	288	PHE	0	-0.003	-0.006	32.106	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	289	LEU	0	0.032	0.026	29.705	0.001	0.001	0.000	0.000	0.000	0.000
189	A	290	THR	0	-0.040	-0.034	32.264	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	291	VAL	0	-0.007	-0.018	29.112	0.002	0.002	0.000	0.000	0.000	0.000
191	A	292	PRO	0	0.009	0.012	32.473	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	293	LYS	1	0.953	0.969	32.997	0.031	0.031	0.000	0.000	0.000	0.000
193	A	294	ASP	-1	-0.871	-0.925	32.215	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	295	VAL	0	0.038	0.023	27.623	0.001	0.001	0.000	0.000	0.000	0.000
195	A	296	PRO	0	0.000	0.010	25.390	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	297	PHE	0	0.012	-0.019	22.796	0.008	0.008	0.000	0.000	0.000	0.000
197	A	298	LEU	0	-0.005	0.005	15.986	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	299	VAL	0	-0.004	-0.004	19.128	0.008	0.008	0.000	0.000	0.000	0.000
199	A	300	ALA	0	0.028	-0.002	14.671	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	301	VAL	0	-0.012	0.006	14.851	0.018	0.018	0.000	0.000	0.000	0.000
201	A	302	GLY	0	0.025	-0.001	11.361	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	303	GLY	0	0.087	0.043	11.638	0.048	0.048	0.000	0.000	0.000	0.000
203	A	304	ARG	1	0.971	0.990	9.472	0.078	0.078	0.000	0.000	0.000	0.000
204	A	305	ASP	-1	-0.759	-0.858	12.516	-0.206	-0.206	0.000	0.000	0.000	0.000
205	A	306	ARG	1	0.897	0.943	16.253	0.338	0.338	0.000	0.000	0.000	0.000
206	A	307	GLU	-1	-0.796	-0.885	17.032	-0.140	-0.140	0.000	0.000	0.000	0.000
207	A	308	LEU	0	-0.047	-0.024	17.853	0.015	0.015	0.000	0.000	0.000	0.000
208	A	309	THR	0	-0.023	-0.034	14.603	0.008	0.008	0.000	0.000	0.000	0.000
209	A	310	GLU	-1	-0.827	-0.910	17.598	-0.242	-0.242	0.000	0.000	0.000	0.000
210	A	311	LYS	1	0.818	0.907	20.281	0.148	0.148	0.000	0.000	0.000	0.000
211	A	312	ALA	0	0.001	-0.001	18.894	0.015	0.015	0.000	0.000	0.000	0.000
212	A	313	PHE	0	0.024	0.007	19.323	0.013	0.013	0.000	0.000	0.000	0.000
213	A	314	SER	0	-0.031	-0.015	21.014	0.014	0.014	0.000	0.000	0.000	0.000
214	A	315	LEU	0	-0.021	-0.011	24.015	0.013	0.013	0.000	0.000	0.000	0.000
215	A	316	VAL	0	0.020	0.014	20.448	0.011	0.011	0.000	0.000	0.000	0.000
216	A	317	LYS	1	0.841	0.903	23.819	0.131	0.131	0.000	0.000	0.000	0.000
217	A	318	LEU	0	-0.037	-0.008	25.953	0.009	0.009	0.000	0.000	0.000	0.000
218	A	319	ALA	0	0.013	0.000	26.370	0.008	0.008	0.000	0.000	0.000	0.000
219	A	320	LEU	0	0.002	0.001	23.541	0.008	0.008	0.000	0.000	0.000	0.000
220	A	321	ARG	1	0.777	0.876	28.034	0.077	0.077	0.000	0.000	0.000	0.000
221	A	322	ASP	-1	-0.736	-0.846	31.151	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	323	LEU	0	-0.078	-0.033	30.391	0.005	0.005	0.000	0.000	0.000	0.000
223	A	324	GLY	0	0.002	0.005	30.401	0.005	0.005	0.000	0.000	0.000	0.000
224	A	325	VAL	0	-0.027	-0.018	25.300	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	326	GLY	0	0.028	0.011	28.229	0.002	0.002	0.000	0.000	0.000	0.000
226	A	327	ALA	0	0.001	-0.006	29.659	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	328	LYS	1	0.964	0.965	33.138	0.012	0.012	0.000	0.000	0.000	0.000
228	A	329	THR	0	0.048	0.043	31.679	0.001	0.001	0.000	0.000	0.000	0.000
229	A	330	SER	0	-0.007	0.008	35.056	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	331	LEU	0	-0.007	-0.004	38.275	0.000	0.000	0.000	0.000	0.000	0.000
231	A	332	GLY	0	0.001	0.006	37.603	0.000	0.000	0.000	0.000	0.000	0.000
232	A	333	TYR	0	-0.043	-0.014	34.834	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	334	GLY	0	0.039	0.002	31.326	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	335	ARG	1	0.820	0.941	30.315	0.038	0.038	0.000	0.000	0.000	0.000
235	A	336	LEU	0	-0.002	-0.008	25.892	0.002	0.002	0.000	0.000	0.000	0.000
236	A	337	VAL	0	-0.042	-0.025	29.168	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	338	GLU	-1	-0.837	-0.905	24.181	-0.135	-0.135	0.000	0.000	0.000	0.000
238	A	339	TYR	0	-0.073	-0.051	25.742	0.007	0.007	0.000	0.000	0.000	0.000
239	A	340	VAL	0	0.021	0.019	25.446	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:MET)