FMO DATABASE

FMODB ID: 6N6JZ

Calculation Name: 3WJ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WJ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q2PCE5

Base Structure: X-ray

Registration Date: 2023-06-21

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4649783.652456
FMO2-HF: Nuclear repulsion	4529496.214738
FMO2-HF: Total energy	-120287.437718
FMO2-MP2: Total energy	-120635.232703

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:6:MET)

Summations of interaction energy for fragment #1(A:6: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.
-7.43	-6.92	7.51	-3.369	-4.65	-0.022

Interaction energy analysis for fragmet #1(A:6:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.021

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	8	ASP	-1	-0.879	-0.935	3.895	-2.303	-0.719	-0.007	-0.706	-0.872	0.003
4	A	9	PRO	0	0.023	0.004	5.878	0.485	0.485	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.837	-0.922	7.810	-0.646	-0.646	0.000	0.000	0.000	0.000
6	A	11	PHE	0	-0.055	-0.038	8.376	0.177	0.177	0.000	0.000	0.000	0.000
7	A	12	ASN	0	0.008	-0.007	7.954	0.042	0.042	0.000	0.000	0.000	0.000
8	A	13	SER	0	-0.002	-0.008	10.348	0.123	0.123	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.084	0.050	13.111	0.066	0.066	0.000	0.000	0.000	0.000
10	A	15	ILE	0	-0.045	-0.025	7.741	0.030	0.030	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.930	-0.959	11.910	0.384	0.384	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.003	-0.019	14.150	0.039	0.039	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.031	-0.009	14.615	0.042	0.042	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.833	0.909	11.618	-0.204	-0.204	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.050	-0.022	15.950	0.032	0.032	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.025	-0.003	19.216	0.011	0.011	0.000	0.000	0.000	0.000
17	A	22	GLY	0	-0.009	0.017	19.628	0.009	0.009	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.912	-0.932	20.910	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	24	MET	0	0.028	0.004	21.951	0.010	0.010	0.000	0.000	0.000	0.000
20	A	25	THR	0	-0.052	-0.059	24.924	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.897	0.932	26.879	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	27	ILE	0	-0.009	0.019	27.068	0.005	0.005	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.894	-0.949	30.317	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.051	0.022	30.327	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	30	ALA	0	0.018	0.011	30.873	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	31	MET	0	-0.009	-0.011	31.998	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.023	0.020	24.803	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.752	0.847	27.561	0.110	0.110	0.000	0.000	0.000	0.000
29	A	34	ASN	0	-0.024	-0.002	29.047	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	35	PHE	0	0.042	0.019	23.554	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.012	-0.005	22.295	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.810	-0.917	25.393	-0.192	-0.192	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.915	-0.973	27.920	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	39	SER	0	-0.036	-0.011	22.885	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	40	SER	0	0.014	0.004	23.961	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.049	-0.024	24.958	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	42	SER	0	-0.113	-0.054	25.923	0.003	0.003	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.036	-0.020	22.648	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.901	0.982	24.057	0.153	0.153	0.000	0.000	0.000	0.000
40	A	45	GLY	0	0.034	0.013	25.270	0.016	0.016	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.050	-0.031	26.276	0.014	0.014	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.023	0.010	28.456	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.011	0.002	27.645	0.007	0.007	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.942	-0.967	30.636	-0.147	-0.147	0.000	0.000	0.000	0.000
45	A	50	ILE	0	-0.067	-0.047	31.891	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.888	0.946	35.671	0.162	0.162	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.950	-0.966	38.849	-0.122	-0.122	0.000	0.000	0.000	0.000
48	A	53	ILE	0	0.020	-0.003	35.741	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	54	LYS	1	0.890	0.964	39.319	0.131	0.131	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.792	-0.876	39.535	-0.139	-0.139	0.000	0.000	0.000	0.000
51	A	56	TYR	0	-0.024	-0.034	41.007	0.005	0.005	0.000	0.000	0.000	0.000
52	A	57	LYS	1	0.853	0.928	41.785	0.100	0.100	0.000	0.000	0.000	0.000
53	A	58	ILE	0	0.018	0.015	39.619	0.003	0.003	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.931	0.955	43.462	0.081	0.081	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.001	0.004	40.810	0.001	0.001	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.914	-0.962	45.410	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.049	0.033	45.860	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	63	ARG	1	0.707	0.834	40.221	0.108	0.108	0.000	0.000	0.000	0.000
59	A	64	THR	0	-0.035	-0.028	43.705	0.000	0.000	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.003	0.015	37.672	0.001	0.001	0.000	0.000	0.000	0.000
61	A	66	ASN	0	0.051	0.035	38.096	0.009	0.009	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.017	0.005	37.072	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.792	0.889	35.052	0.162	0.162	0.000	0.000	0.000	0.000
64	A	69	MET	0	-0.071	-0.015	35.894	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.044	-0.057	33.081	0.005	0.005	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.757	-0.891	35.623	-0.169	-0.169	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.769	-0.882	34.398	-0.182	-0.182	0.000	0.000	0.000	0.000
68	A	73	ASN	0	-0.123	-0.070	36.148	0.007	0.007	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.003	0.021	38.202	0.004	0.004	0.000	0.000	0.000	0.000
70	A	75	ALA	0	0.019	0.030	37.614	0.003	0.003	0.000	0.000	0.000	0.000
71	A	76	LYS	1	1.017	0.990	39.747	0.149	0.149	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.019	-0.026	37.162	0.009	0.009	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.024	0.024	35.952	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.002	0.012	29.771	0.000	0.000	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.016	0.003	33.320	0.004	0.004	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.009	-0.025	24.292	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	82	TYR	0	-0.016	-0.012	29.184	0.016	0.016	0.000	0.000	0.000	0.000
78	A	83	HIS	1	0.847	0.920	26.652	0.200	0.200	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.058	0.056	23.428	0.016	0.016	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.069	0.054	23.219	0.018	0.018	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.021	0.009	23.453	0.022	0.022	0.000	0.000	0.000	0.000
82	A	87	PHE	0	0.003	-0.013	24.302	0.016	0.016	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.028	0.019	26.941	0.016	0.016	0.000	0.000	0.000	0.000
84	A	89	PHE	0	0.038	0.008	21.849	0.017	0.017	0.000	0.000	0.000	0.000
85	A	90	GLY	0	-0.005	0.004	27.304	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	91	ASN	0	-0.037	-0.017	27.892	0.008	0.008	0.000	0.000	0.000	0.000
87	A	92	ILE	0	0.008	-0.014	30.151	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.828	-0.916	31.618	-0.159	-0.159	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.037	-0.015	26.988	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	95	TYR	0	-0.053	-0.060	22.963	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.741	-0.804	27.944	-0.200	-0.200	0.000	0.000	0.000	0.000
92	A	97	ASN	0	-0.023	-0.049	26.530	0.014	0.014	0.000	0.000	0.000	0.000
93	A	98	TYR	0	-0.009	0.000	21.895	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	99	CYS	0	-0.028	-0.019	25.893	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.850	0.921	29.005	0.189	0.189	0.000	0.000	0.000	0.000
96	A	101	PHE	0	-0.003	-0.005	22.132	0.002	0.002	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.009	0.001	24.494	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.019	0.028	27.494	0.004	0.004	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.836	0.915	29.166	0.218	0.218	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.873	-0.922	24.894	-0.324	-0.324	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.040	-0.029	28.057	0.004	0.004	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.006	0.014	29.793	0.010	0.010	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.047	-0.038	32.186	0.018	0.018	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.803	0.910	34.134	0.145	0.145	0.000	0.000	0.000	0.000
105	A	110	ILE	0	0.010	0.005	30.378	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	111	ILE	0	-0.003	-0.013	33.604	0.010	0.010	0.000	0.000	0.000	0.000
107	A	112	SER	0	0.005	0.017	31.487	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	113	ILE	0	-0.008	-0.021	32.971	0.016	0.016	0.000	0.000	0.000	0.000
109	A	114	GLU	-1	-0.808	-0.913	33.056	-0.157	-0.157	0.000	0.000	0.000	0.000
110	A	115	TYR	0	-0.127	-0.076	27.896	0.018	0.018	0.000	0.000	0.000	0.000
111	A	116	ARG	1	0.855	0.890	34.211	0.108	0.108	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.036	-0.009	30.157	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	118	ALA	0	-0.002	0.029	30.659	0.012	0.012	0.000	0.000	0.000	0.000
114	A	119	PRO	0	0.000	-0.032	31.751	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.838	-0.926	33.874	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	121	HIS	0	-0.049	-0.017	35.762	0.009	0.009	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.806	0.909	33.490	0.084	0.084	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.012	0.020	32.996	0.000	0.000	0.000	0.000	0.000	0.000
119	A	124	PRO	0	-0.043	-0.028	34.966	0.008	0.008	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.885	-0.964	36.744	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.063	0.029	32.450	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	127	PHE	0	0.009	0.003	33.084	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	128	ASN	0	0.020	-0.008	34.498	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.733	-0.822	36.009	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.000	0.017	33.260	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	TYR	0	0.016	-0.003	35.243	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	ASP	-1	-0.833	-0.923	37.491	-0.110	-0.110	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.040	-0.034	37.110	0.000	0.000	0.000	0.000	0.000	0.000
129	A	134	PHE	0	0.028	0.013	36.507	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	HIS	0	0.043	0.010	38.454	0.007	0.007	0.000	0.000	0.000	0.000
131	A	136	TYR	0	-0.120	-0.055	41.937	0.008	0.008	0.000	0.000	0.000	0.000
132	A	137	ILE	0	0.007	-0.011	38.699	0.005	0.005	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.002	0.005	41.189	0.002	0.002	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.910	0.953	42.807	0.110	0.110	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.869	0.939	45.512	0.101	0.101	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.949	1.000	43.012	0.128	0.128	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.983	0.981	45.118	0.088	0.088	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.921	-0.955	46.807	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	144	PHE	0	-0.036	-0.024	41.929	0.000	0.000	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.001	-0.007	43.102	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.044	-0.012	40.108	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.923	-0.964	43.374	-0.114	-0.114	0.000	0.000	0.000	0.000
143	A	148	GLY	0	-0.094	-0.044	41.484	0.003	0.003	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.893	0.941	38.072	0.164	0.164	0.000	0.000	0.000	0.000
145	A	150	ILE	0	0.095	0.049	36.716	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.009	0.002	33.167	0.002	0.002	0.000	0.000	0.000	0.000
147	A	152	VAL	0	-0.034	-0.011	30.658	0.005	0.005	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.030	0.013	27.033	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.069	0.032	25.797	0.025	0.025	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.765	-0.838	20.952	-0.399	-0.399	0.000	0.000	0.000	0.000
151	A	156	SER	0	0.040	-0.019	19.534	0.057	0.057	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.035	-0.026	21.330	0.020	0.020	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.064	0.025	24.729	0.022	0.022	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.010	0.002	22.942	0.014	0.014	0.000	0.000	0.000	0.000
155	A	160	ASN	0	-0.099	-0.052	24.941	0.024	0.024	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.011	0.018	26.208	0.018	0.018	0.000	0.000	0.000	0.000
157	A	162	ALA	0	-0.007	-0.005	27.676	0.014	0.014	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.032	0.012	26.589	0.013	0.013	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.001	0.006	28.696	0.015	0.015	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.054	-0.033	31.220	0.016	0.016	0.000	0.000	0.000	0.000
161	A	166	CYS	0	-0.011	0.004	31.757	0.011	0.011	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.024	0.015	30.870	0.009	0.009	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.953	1.010	34.361	0.125	0.125	0.000	0.000	0.000	0.000
164	A	169	CYS	0	-0.077	-0.027	37.071	0.009	0.009	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.849	0.930	34.143	0.153	0.153	0.000	0.000	0.000	0.000
166	A	171	ASP	-1	-0.807	-0.864	37.765	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	172	GLY	0	-0.091	-0.036	40.108	0.008	0.008	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.899	0.941	42.069	0.103	0.103	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.025	-0.004	41.251	0.003	0.003	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.958	-0.991	41.421	-0.133	-0.133	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.011	0.008	36.246	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.017	0.003	34.092	0.001	0.001	0.000	0.000	0.000	0.000
173	A	178	ALA	0	-0.016	-0.021	35.352	0.000	0.000	0.000	0.000	0.000	0.000
174	A	179	VAL	0	-0.045	-0.020	28.947	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	180	GLN	0	-0.008	-0.009	27.842	0.004	0.004	0.000	0.000	0.000	0.000
176	A	181	VAL	0	0.005	-0.018	24.377	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.044	-0.026	22.966	0.008	0.008	0.000	0.000	0.000	0.000
178	A	183	PHE	0	0.033	0.006	18.923	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	184	TYR	0	0.025	0.018	16.238	0.016	0.016	0.000	0.000	0.000	0.000
180	A	185	PRO	0	-0.003	-0.007	18.324	0.028	0.028	0.000	0.000	0.000	0.000
181	A	186	SER	0	0.044	0.037	20.233	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.031	-0.002	21.484	0.021	0.021	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.017	-0.006	22.563	0.022	0.022	0.000	0.000	0.000	0.000
184	A	189	PRO	0	-0.015	0.007	23.585	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	190	ASP	-1	-0.790	-0.873	18.769	-0.216	-0.216	0.000	0.000	0.000	0.000
186	A	191	ASN	0	-0.062	-0.041	20.387	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	192	PHE	0	-0.024	-0.022	19.791	0.027	0.027	0.000	0.000	0.000	0.000
188	A	193	SER	0	-0.027	-0.028	16.858	0.009	0.009	0.000	0.000	0.000	0.000
189	A	194	ARG	1	0.991	0.981	11.060	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	195	SER	0	-0.002	0.015	11.535	0.022	0.022	0.000	0.000	0.000	0.000
191	A	196	PHE	0	0.021	0.027	12.345	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	197	ILE	0	-0.051	-0.032	14.366	0.012	0.012	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.939	-0.973	9.378	0.310	0.310	0.000	0.000	0.000	0.000
194	A	199	TYR	0	-0.073	-0.039	6.099	-0.088	-0.088	0.000	0.000	0.000	0.000
195	A	200	SER	0	0.020	0.012	10.155	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	201	ASP	-1	-0.907	-0.955	11.795	0.054	0.054	0.000	0.000	0.000	0.000
197	A	202	ASN	0	-0.007	-0.011	8.717	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	203	TYR	0	0.047	0.035	4.383	0.057	0.138	-0.001	-0.005	-0.074	0.000
199	A	204	VAL	0	0.019	0.022	9.737	-0.061	-0.061	0.000	0.000	0.000	0.000
200	A	205	LEU	0	0.013	0.003	13.207	0.106	0.106	0.000	0.000	0.000	0.000
201	A	206	THR	0	0.056	0.005	13.759	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	207	GLY	0	0.035	-0.001	15.669	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	208	LYS	1	0.903	0.941	17.660	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	209	MET	0	0.003	0.046	17.160	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	210	ILE	0	0.025	0.013	16.901	0.006	0.006	0.000	0.000	0.000	0.000
206	A	211	ARG	1	0.909	0.963	20.889	0.088	0.088	0.000	0.000	0.000	0.000
207	A	212	TYR	0	0.029	0.020	23.497	0.004	0.004	0.000	0.000	0.000	0.000
208	A	213	PHE	0	0.061	0.012	21.178	0.007	0.007	0.000	0.000	0.000	0.000
209	A	214	GLY	0	0.004	0.011	25.020	0.002	0.002	0.000	0.000	0.000	0.000
210	A	215	ASN	0	-0.016	-0.025	26.695	0.006	0.006	0.000	0.000	0.000	0.000
211	A	216	MET	0	-0.014	0.001	28.664	0.010	0.010	0.000	0.000	0.000	0.000
212	A	217	TYR	0	0.064	0.038	28.975	0.010	0.010	0.000	0.000	0.000	0.000
213	A	218	SER	0	0.018	0.022	30.819	0.007	0.007	0.000	0.000	0.000	0.000
214	A	219	LYS	1	0.963	0.970	32.623	0.078	0.078	0.000	0.000	0.000	0.000
215	A	220	ASN	0	-0.037	-0.013	31.634	0.007	0.007	0.000	0.000	0.000	0.000
216	A	221	MET	0	-0.024	-0.031	35.064	0.001	0.001	0.000	0.000	0.000	0.000
217	A	222	GLN	0	-0.046	-0.022	36.180	0.004	0.004	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.838	-0.910	31.430	-0.078	-0.078	0.000	0.000	0.000	0.000
219	A	224	LEU	0	0.011	0.003	26.833	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	225	ILE	0	-0.001	0.008	30.370	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	226	ASN	0	0.053	0.039	32.213	0.000	0.000	0.000	0.000	0.000	0.000
222	A	227	PRO	0	0.093	0.037	31.756	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	228	TYR	0	-0.075	-0.078	31.585	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	229	PHE	0	-0.087	-0.031	27.519	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.010	-0.017	27.443	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	231	PRO	0	0.032	0.018	26.872	0.010	0.010	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.037	-0.029	22.803	0.005	0.005	0.000	0.000	0.000	0.000
228	A	233	VAL	0	-0.099	-0.041	27.261	0.008	0.008	0.000	0.000	0.000	0.000
229	A	234	ALA	0	-0.062	-0.025	30.463	0.012	0.012	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.880	-0.930	32.060	-0.127	-0.127	0.000	0.000	0.000	0.000
231	A	236	ASP	-1	-0.842	-0.890	34.050	-0.137	-0.137	0.000	0.000	0.000	0.000
232	A	237	PHE	0	0.017	-0.018	29.138	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	238	SER	0	-0.057	-0.057	32.539	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	239	ASN	0	-0.048	-0.043	35.251	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	LEU	0	0.027	0.034	30.764	0.002	0.002	0.000	0.000	0.000	0.000
236	A	241	PRO	0	-0.006	-0.005	32.072	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.005	-0.010	30.603	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.021	0.005	26.105	0.000	0.000	0.000	0.000	0.000	0.000
239	A	244	ILE	0	-0.009	0.003	22.075	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	245	MET	0	-0.053	-0.003	19.117	0.010	0.010	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.010	0.005	16.126	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	247	THR	0	-0.022	-0.017	14.191	0.004	0.004	0.000	0.000	0.000	0.000
243	A	248	ASN	0	0.023	0.025	10.855	-0.118	-0.118	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.884	-0.953	5.182	-3.684	-3.612	-0.001	-0.004	-0.067	0.000
245	A	250	TYR	0	0.007	0.030	2.014	-3.418	-4.645	7.519	-2.654	-3.637	-0.025
246	A	251	ASP	-1	-0.713	-0.853	7.379	-0.565	-0.565	0.000	0.000	0.000	0.000
247	A	252	PRO	0	0.001	0.006	11.059	0.031	0.031	0.000	0.000	0.000	0.000
248	A	253	LEU	0	-0.029	-0.032	13.462	0.092	0.092	0.000	0.000	0.000	0.000
249	A	254	ARG	1	0.814	0.921	8.648	1.075	1.075	0.000	0.000	0.000	0.000
250	A	255	ASP	-1	-0.792	-0.902	13.842	-0.468	-0.468	0.000	0.000	0.000	0.000
251	A	256	PRO	0	-0.014	-0.027	15.948	0.032	0.032	0.000	0.000	0.000	0.000
252	A	257	GLU	-1	-0.757	-0.893	16.456	-0.574	-0.574	0.000	0.000	0.000	0.000
253	A	258	GLU	-1	-0.781	-0.878	13.815	-0.801	-0.801	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.049	-0.033	18.317	0.046	0.046	0.000	0.000	0.000	0.000
255	A	260	TYR	0	0.025	0.010	21.202	0.029	0.029	0.000	0.000	0.000	0.000
256	A	261	VAL	0	0.010	0.005	20.194	0.022	0.022	0.000	0.000	0.000	0.000
257	A	262	LYS	1	0.920	0.952	18.230	0.409	0.409	0.000	0.000	0.000	0.000
258	A	263	LYS	1	1.013	1.013	23.982	0.207	0.207	0.000	0.000	0.000	0.000
259	A	264	LEU	0	0.013	0.022	25.804	0.016	0.016	0.000	0.000	0.000	0.000
260	A	265	ARG	1	0.789	0.879	25.056	0.269	0.269	0.000	0.000	0.000	0.000
261	A	266	GLU	-1	-0.983	-0.973	28.066	-0.157	-0.157	0.000	0.000	0.000	0.000
262	A	267	ALA	0	-0.040	-0.013	29.897	0.016	0.016	0.000	0.000	0.000	0.000
263	A	268	GLY	0	-0.003	-0.010	31.691	0.008	0.008	0.000	0.000	0.000	0.000
264	A	269	VAL	0	0.010	0.036	29.888	0.003	0.003	0.000	0.000	0.000	0.000
265	A	270	ARG	1	0.911	0.958	29.616	0.215	0.215	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.062	0.011	25.038	0.001	0.001	0.000	0.000	0.000	0.000
267	A	272	VAL	0	-0.043	0.006	21.351	0.005	0.005	0.000	0.000	0.000	0.000
268	A	273	GLY	0	0.030	0.016	19.816	0.006	0.006	0.000	0.000	0.000	0.000
269	A	274	ILE	0	-0.057	-0.020	15.810	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	275	ARG	1	0.879	0.928	9.205	1.157	1.157	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.002	-0.015	11.302	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	277	ILE	0	-0.024	-0.027	5.850	-0.083	-0.083	0.000	0.000	0.000	0.000
273	A	278	GLY	0	0.059	0.026	4.984	0.024	0.024	0.000	0.000	0.000	0.000
274	A	279	MET	0	-0.065	-0.008	5.857	0.344	0.344	0.000	0.000	0.000	0.000
275	A	280	ILE	0	0.046	0.032	7.901	-0.245	-0.245	0.000	0.000	0.000	0.000
276	A	281	HIS	0	-0.022	-0.019	10.264	0.206	0.206	0.000	0.000	0.000	0.000
277	A	282	GLY	0	0.007	0.011	13.742	0.017	0.017	0.000	0.000	0.000	0.000
278	A	283	SER	0	0.036	0.010	13.073	0.090	0.090	0.000	0.000	0.000	0.000
279	A	284	ALA	0	-0.020	-0.021	14.918	0.036	0.036	0.000	0.000	0.000	0.000
280	A	285	THR	0	-0.038	-0.035	18.454	0.040	0.040	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.840	-0.904	14.880	-0.628	-0.628	0.000	0.000	0.000	0.000
282	A	287	PHE	0	-0.050	-0.045	17.119	-0.022	-0.022	0.000	0.000	0.000	0.000
283	A	288	GLU	-1	-0.850	-0.923	18.911	-0.304	-0.304	0.000	0.000	0.000	0.000
284	A	289	VAL	0	-0.003	-0.010	15.643	0.036	0.036	0.000	0.000	0.000	0.000
285	A	290	SER	0	0.028	0.047	12.019	-0.064	-0.064	0.000	0.000	0.000	0.000
286	A	291	ASP	-1	-0.879	-0.945	14.339	-0.582	-0.582	0.000	0.000	0.000	0.000
287	A	292	GLY	0	0.032	0.016	11.963	0.032	0.032	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.041	-0.006	13.048	0.043	0.043	0.000	0.000	0.000	0.000
289	A	294	ARG	1	0.916	0.979	14.664	0.516	0.516	0.000	0.000	0.000	0.000
290	A	295	ASN	0	-0.051	-0.034	15.543	0.148	0.148	0.000	0.000	0.000	0.000
291	A	296	ILE	0	-0.006	0.004	12.672	0.056	0.056	0.000	0.000	0.000	0.000
292	A	297	VAL	0	0.001	0.010	17.137	0.063	0.063	0.000	0.000	0.000	0.000
293	A	298	LYS	1	0.930	0.968	20.181	0.487	0.487	0.000	0.000	0.000	0.000
294	A	299	MET	0	-0.055	-0.024	16.484	0.034	0.034	0.000	0.000	0.000	0.000
295	A	300	VAL	0	0.009	0.011	20.194	0.043	0.043	0.000	0.000	0.000	0.000
296	A	301	ALA	0	-0.028	-0.026	22.834	0.039	0.039	0.000	0.000	0.000	0.000
297	A	302	ARG	1	0.839	0.880	24.854	0.368	0.368	0.000	0.000	0.000	0.000
298	A	303	ILE	0	0.014	0.021	24.448	0.020	0.020	0.000	0.000	0.000	0.000
299	A	304	ILE	0	-0.019	0.001	26.541	0.021	0.021	0.000	0.000	0.000	0.000
300	A	305	PRO	0	0.014	0.005	29.105	0.017	0.017	0.000	0.000	0.000	0.000
301	A	306	ASP	-1	-0.918	-0.944	30.863	-0.227	-0.227	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.098	-0.038	27.065	0.016	0.016	0.000	0.000	0.000	0.000
303	A	308	LEU	0	-0.089	-0.039	33.061	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:MET)