FMO DATABASE

FMODB ID: R9288

Calculation Name: 4OSE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OSE

Chain ID: A

ChEMBL ID:

UniProt ID: Q68WT4

Base Structure: X-ray

Registration Date: 2023-09-19

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4357872.771685
FMO2-HF: Nuclear repulsion	4243773.523034
FMO2-HF: Total energy	-114099.248651
FMO2-MP2: Total energy	-114433.918388

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.
-14.334	-4.529	10.098	-5.371	-14.531	-0.024

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 : -0.032 / q_NPA : -0.018

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	ILE	0	0.007	0.007	2.113	-0.814	0.701	2.586	-1.054	-3.047	0.003
4	A	4	ASN	0	0.022	0.033	4.920	0.152	0.201	-0.001	-0.010	-0.038	0.000
5	A	5	SER	0	-0.019	-0.028	8.516	0.180	0.180	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.000	0.016	11.763	0.012	0.012	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.874	0.954	15.317	0.182	0.182	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.039	0.001	18.503	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.003	0.018	20.990	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.001	-0.008	24.562	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.091	-0.128	23.236	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.059	0.022	28.960	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.050	-0.030	27.754	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.046	0.018	31.785	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.025	0.038	34.640	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.057	0.005	33.350	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.049	0.006	34.515	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.041	-0.020	30.084	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.049	0.021	29.577	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.033	-0.009	24.720	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.051	0.012	24.959	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.054	0.037	21.808	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	HIS	1	0.764	0.845	18.914	0.028	0.028	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.970	0.972	12.009	0.428	0.428	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.024	-0.008	13.487	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.023	-0.002	9.104	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.036	-0.034	8.376	0.149	0.149	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.024	0.018	2.439	-1.239	-0.772	1.218	-0.335	-1.350	0.000
29	A	29	GLU	-1	-0.840	-0.909	4.424	0.345	0.529	-0.001	-0.026	-0.157	0.000
30	A	30	PHE	0	0.026	-0.008	2.474	-4.941	-1.704	4.107	-1.986	-5.358	-0.021
31	A	31	GLY	0	0.037	0.028	4.514	-0.564	-0.531	-0.001	-0.008	-0.023	0.000
32	A	32	ASP	-1	-0.817	-0.906	7.393	0.566	0.566	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.034	0.005	9.189	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.869	0.918	11.159	-0.410	-0.410	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.003	0.019	13.013	-0.103	-0.103	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.981	0.992	14.742	-0.190	-0.190	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.076	-0.037	16.222	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.036	0.024	12.764	0.047	0.047	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.009	0.006	12.315	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.021	-0.007	11.841	0.020	0.020	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.027	-0.001	10.213	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.003	0.003	11.991	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.031	0.010	12.186	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.088	0.016	14.322	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.004	0.009	17.293	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.001	-0.005	18.041	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.754	0.862	12.264	-0.514	-0.514	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.038	-0.009	8.926	0.187	0.187	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.005	-0.023	7.440	0.060	0.060	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.852	0.909	2.639	-7.740	-6.852	1.554	-0.662	-1.779	0.007
51	A	51	ASP	-1	-0.780	-0.858	6.749	0.803	0.803	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.026	-0.016	8.485	-0.183	-0.183	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.732	-0.835	4.015	5.938	7.121	0.151	-0.490	-0.844	-0.004
54	A	54	LYS	1	0.775	0.889	6.196	-0.797	-0.797	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.071	0.032	8.746	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.009	-0.012	6.271	-0.108	-0.108	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.946	0.952	4.376	-2.055	-1.856	-0.001	-0.019	-0.180	0.000
58	A	58	GLU	-1	-0.829	-0.894	7.131	0.429	0.429	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.019	-0.010	10.626	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.078	-0.042	7.122	0.028	0.028	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.866	0.937	9.104	-0.435	-0.435	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.036	-0.022	11.689	-0.078	-0.078	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.042	-0.029	12.153	-0.081	-0.081	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.848	0.934	9.577	-0.115	-0.115	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.015	0.006	7.613	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.002	0.001	7.317	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.032	0.014	6.942	0.037	0.037	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.010	0.004	8.509	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.042	0.034	8.031	0.214	0.214	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.027	0.009	12.059	-0.098	-0.098	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.033	-0.001	15.498	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.027	0.032	17.110	0.026	0.026	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.810	0.908	13.661	-0.141	-0.141	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.027	0.007	8.217	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.896	-0.929	7.348	-0.540	-0.540	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.148	-0.129	10.603	-0.104	-0.104	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.834	-0.909	13.429	-0.132	-0.132	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.048	0.008	16.758	0.035	0.035	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.054	-0.030	19.534	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.993	0.999	22.761	0.049	0.049	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.976	0.987	25.782	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.069	0.032	26.146	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.066	0.022	27.120	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.039	-0.016	25.807	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.005	-0.015	20.230	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.017	0.000	24.700	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.101	0.017	23.273	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.015	0.006	25.194	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.004	-0.011	22.687	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.051	0.046	20.722	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.010	0.016	20.939	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.891	0.946	22.783	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.697	-0.771	19.088	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.006	0.002	17.742	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.019	-0.013	19.114	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.031	-0.022	21.335	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.004	0.002	11.730	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.012	-0.007	16.594	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.956	0.984	18.766	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.940	0.984	17.787	0.109	0.109	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.014	0.016	12.168	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.039	-0.011	16.020	0.027	0.027	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.004	0.003	14.094	0.024	0.024	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.910	0.934	17.726	-0.101	-0.101	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.035	-0.006	19.776	0.016	0.016	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.041	0.041	16.558	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.019	-0.021	16.898	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	108	TRP	0	-0.015	-0.004	16.293	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.037	0.017	13.148	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.001	0.011	15.201	0.028	0.028	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.073	0.028	15.687	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.001	0.014	18.139	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	MET	0	0.032	0.015	18.159	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.067	0.033	17.536	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.019	0.004	18.520	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.015	0.007	20.880	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.026	-0.008	19.019	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.026	0.019	21.042	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.007	-0.011	21.719	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.031	0.006	25.256	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.016	0.007	21.092	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.044	0.023	24.684	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.105	-0.049	26.267	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.905	0.949	28.377	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.014	-0.015	26.035	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.879	0.943	27.707	-0.076	-0.076	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.032	0.015	27.928	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.032	0.003	22.539	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.041	-0.028	20.163	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.947	0.981	20.415	-0.222	-0.222	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.056	-0.042	21.161	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.016	-0.005	20.911	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.016	0.010	17.722	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.042	-0.021	19.656	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.013	-0.025	17.346	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.707	-0.829	20.564	0.193	0.193	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.015	-0.009	22.305	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.007	25.056	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.034	-0.034	28.171	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.075	-0.043	31.087	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.011	0.012	27.673	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.848	-0.913	31.875	0.085	0.085	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.055	0.004	33.007	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.002	0.009	33.868	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.019	-0.011	30.592	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.011	-0.016	27.775	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.002	0.010	29.800	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.936	0.986	28.496	-0.117	-0.117	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.033	-0.021	24.817	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.039	0.020	26.317	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.832	-0.912	27.724	0.063	0.063	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.032	-0.014	25.614	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.024	0.021	23.153	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.799	0.894	24.461	-0.072	-0.072	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.884	0.945	27.253	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.017	-0.002	24.199	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.026	0.009	21.684	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.035	-0.014	22.101	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.029	-0.013	18.559	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.760	-0.863	20.950	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.827	-0.916	19.242	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.009	-0.017	13.396	0.022	0.022	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.020	0.021	16.885	0.034	0.034	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.036	0.004	19.769	0.019	0.019	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.021	-0.017	16.729	0.013	0.013	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.885	0.942	16.465	-0.116	-0.116	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.845	-0.933	18.003	0.140	0.140	0.000	0.000	0.000	0.000
168	A	168	HIS	0	0.016	0.010	19.422	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.038	-0.037	14.520	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.838	0.929	19.122	-0.141	-0.141	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.000	0.007	21.422	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.085	-0.038	19.178	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.063	-0.028	16.358	0.018	0.018	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.081	0.046	21.048	0.019	0.019	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.035	-0.021	23.505	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.013	0.014	16.867	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.005	-0.008	20.205	0.020	0.020	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.002	0.004	15.102	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.863	0.934	18.974	-0.252	-0.252	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.035	0.035	16.934	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.805	-0.918	17.321	0.209	0.209	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.822	-0.913	14.188	0.245	0.245	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.840	-0.935	12.557	0.636	0.636	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.009	-0.010	13.034	0.091	0.091	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.836	-0.894	13.077	0.181	0.181	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.099	-0.079	3.942	-0.676	-0.118	0.048	-0.172	-0.434	-0.001
187	A	187	LEU	0	-0.002	-0.004	8.865	0.137	0.137	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.017	0.003	10.899	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.921	0.981	5.214	0.575	0.575	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.013	-0.007	2.803	-2.756	-1.264	0.438	-0.609	-1.321	-0.008
191	A	191	SER	0	-0.042	-0.023	8.033	0.036	0.036	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.027	0.005	11.705	-0.053	-0.053	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.006	0.002	11.490	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.021	0.017	13.245	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.072	-0.035	15.863	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.031	0.000	18.876	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.046	0.016	21.885	0.014	0.014	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.018	0.003	20.988	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.825	0.924	21.226	0.056	0.056	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.008	-0.001	14.089	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.883	0.935	17.015	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	MET	0	0.043	0.015	15.790	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	0.013	9.856	-0.065	-0.065	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.013	-0.019	13.487	0.042	0.042	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.781	-0.883	16.229	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.028	0.011	19.526	0.018	0.018	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.076	-0.046	22.363	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.030	-0.002	18.922	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.040	-0.014	23.246	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.935	0.990	25.563	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	218	GLN	0	-0.011	0.005	34.228	0.001	0.001	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.908	-0.960	35.650	0.059	0.059	0.000	0.000	0.000	0.000
213	A	220	ASP	-1	-0.848	-0.942	35.148	0.081	0.081	0.000	0.000	0.000	0.000
214	A	221	VAL	0	-0.015	-0.004	30.015	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	222	LYS	1	0.907	0.960	33.397	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	223	LEU	0	0.023	0.000	28.054	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	224	TRP	0	0.055	0.018	32.132	0.005	0.005	0.000	0.000	0.000	0.000
218	A	225	SER	0	-0.007	0.002	34.766	0.003	0.003	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.016	-0.009	28.627	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	227	TRP	0	0.020	-0.015	27.801	0.005	0.005	0.000	0.000	0.000	0.000
221	A	228	ASN	0	0.076	0.032	31.374	0.007	0.007	0.000	0.000	0.000	0.000
222	A	229	LYS	1	0.903	0.958	32.767	-0.074	-0.074	0.000	0.000	0.000	0.000
223	A	230	ILE	0	0.001	0.021	27.268	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.878	0.935	29.652	-0.100	-0.100	0.000	0.000	0.000	0.000
225	A	232	CYS	0	0.043	0.043	25.351	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	233	ARG	1	0.880	0.953	23.659	-0.203	-0.203	0.000	0.000	0.000	0.000
227	A	234	ILE	0	0.022	0.006	24.849	0.013	0.013	0.000	0.000	0.000	0.000
228	A	235	LEU	0	0.007	0.008	21.171	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	236	VAL	0	-0.023	-0.010	23.332	0.012	0.012	0.000	0.000	0.000	0.000
230	A	237	ILE	0	0.044	0.030	19.520	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	238	HIS	1	0.826	0.909	23.673	-0.162	-0.162	0.000	0.000	0.000	0.000
232	A	239	GLY	0	0.062	0.050	25.705	0.000	0.000	0.000	0.000	0.000	0.000
233	A	240	MET	0	-0.105	-0.057	26.280	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	241	LYS	1	0.963	0.990	27.699	-0.155	-0.155	0.000	0.000	0.000	0.000
235	A	242	SER	0	-0.050	-0.056	26.619	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	243	GLN	0	-0.007	-0.016	28.731	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	244	ILE	0	-0.018	0.012	26.155	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	245	LEU	0	-0.010	0.010	26.707	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	246	THR	0	0.093	0.041	29.374	0.002	0.002	0.000	0.000	0.000	0.000
240	A	247	LYS	1	0.923	0.931	32.716	-0.124	-0.124	0.000	0.000	0.000	0.000
241	A	248	SER	0	0.063	0.032	34.623	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	THR	0	-0.031	-0.012	32.152	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	250	ILE	0	0.074	0.028	30.011	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	251	GLN	0	0.004	-0.005	33.248	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	252	LYS	1	0.897	0.943	36.811	-0.092	-0.092	0.000	0.000	0.000	0.000
246	A	253	MET	0	-0.017	0.020	28.825	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	254	LYS	1	0.895	0.968	31.922	-0.127	-0.127	0.000	0.000	0.000	0.000
248	A	255	LYS	1	0.896	0.972	35.724	-0.080	-0.080	0.000	0.000	0.000	0.000
249	A	256	THR	0	-0.036	-0.014	35.674	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	257	ASN	0	-0.050	-0.022	31.551	0.000	0.000	0.000	0.000	0.000	0.000
251	A	258	THR	0	0.018	0.016	32.474	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	259	PHE	0	-0.043	-0.042	28.349	0.003	0.003	0.000	0.000	0.000	0.000
253	A	260	ASP	-1	-0.792	-0.860	27.072	0.155	0.155	0.000	0.000	0.000	0.000
254	A	261	LEU	0	-0.074	-0.051	27.585	0.005	0.005	0.000	0.000	0.000	0.000
255	A	262	TYR	0	0.047	0.032	21.191	0.002	0.002	0.000	0.000	0.000	0.000
256	A	263	GLU	-1	-0.824	-0.921	25.735	0.146	0.146	0.000	0.000	0.000	0.000
257	A	264	ILE	0	0.055	0.033	21.944	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	265	LYS	1	0.948	0.951	26.278	-0.147	-0.147	0.000	0.000	0.000	0.000
259	A	266	TYR	0	-0.075	-0.074	21.313	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	267	ALA	0	0.021	0.029	22.887	0.001	0.001	0.000	0.000	0.000	0.000
261	A	268	GLY	0	-0.039	-0.034	24.279	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	269	HIS	0	-0.121	-0.057	23.224	0.017	0.017	0.000	0.000	0.000	0.000
263	A	270	ALA	0	0.015	-0.020	19.969	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	271	PRO	0	-0.004	-0.006	19.770	0.016	0.016	0.000	0.000	0.000	0.000
265	A	272	SER	0	0.069	0.038	15.292	0.032	0.032	0.000	0.000	0.000	0.000
266	A	273	LEU	0	-0.039	-0.011	14.009	0.071	0.071	0.000	0.000	0.000	0.000
267	A	274	MET	0	-0.029	0.001	10.215	0.090	0.090	0.000	0.000	0.000	0.000
268	A	275	ASN	0	0.017	0.011	14.149	0.000	0.000	0.000	0.000	0.000	0.000
269	A	276	ASP	-1	-0.827	-0.919	15.241	0.415	0.415	0.000	0.000	0.000	0.000
270	A	277	GLU	-1	-0.878	-0.936	17.216	0.221	0.221	0.000	0.000	0.000	0.000
271	A	278	GLU	-1	-0.804	-0.886	18.083	0.356	0.356	0.000	0.000	0.000	0.000
272	A	279	ILE	0	-0.024	-0.017	12.523	0.006	0.006	0.000	0.000	0.000	0.000
273	A	280	TYR	0	0.055	0.018	16.023	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	281	TYR	0	-0.023	0.004	18.720	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	282	ILE	0	-0.003	-0.007	16.648	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	283	GLU	-1	-0.853	-0.930	15.956	0.405	0.405	0.000	0.000	0.000	0.000
277	A	284	SER	0	-0.020	-0.001	18.316	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	285	TRP	0	-0.055	-0.072	21.324	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	286	LEU	0	-0.048	-0.038	16.804	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.948	0.987	18.815	-0.300	-0.300	0.000	0.000	0.000	0.000
281	A	288	GLN	0	-0.030	0.009	22.496	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.911	0.963	24.813	-0.173	-0.173	0.000	0.000	0.000	0.000
283	A	290	SER	0	0.061	0.039	22.973	0.016	0.016	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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