FMO DATABASE

FMODB ID: 5J89Z

Calculation Name: 2W6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0C6

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:

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2826093.774995
FMO2-HF: Nuclear repulsion	2736954.764898
FMO2-HF: Total energy	-89139.010097
FMO2-MP2: Total energy	-89399.541761

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.
-3.792	0.049000000000006	4.136	-3.125	-4.851	0

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 : -0.034 / q_NPA : -0.022

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	ARG	1	0.820	0.891	2.216	-7.400	-5.595	3.551	-2.033	-3.324	0.007
4	A	4	VAL	0	0.023	0.018	4.750	0.057	0.152	-0.001	-0.014	-0.080	0.000
5	A	5	VAL	0	0.000	-0.001	8.184	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.028	0.003	10.319	-0.105	-0.105	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.037	-0.013	13.990	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.015	-0.008	16.667	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.855	-0.916	19.407	0.261	0.261	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.004	-0.021	22.527	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.886	0.951	25.214	-0.120	-0.120	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.839	0.908	28.620	-0.125	-0.125	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.093	-0.057	31.581	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.867	-0.926	34.172	0.071	0.071	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.047	-0.022	35.168	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.902	-0.939	31.862	0.084	0.084	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.001	-0.002	26.715	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.002	0.032	28.167	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.051	0.021	23.472	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.050	0.002	25.457	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.041	0.003	24.491	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.027	-0.020	26.037	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.042	0.011	25.239	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.090	0.043	26.112	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.916	0.954	27.405	-0.111	-0.111	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.872	0.956	29.595	-0.103	-0.103	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.087	0.049	29.343	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.060	-0.077	26.384	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.010	29.732	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.009	0.002	25.752	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.031	0.017	27.776	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.013	-0.020	21.568	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.883	0.933	23.262	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.823	-0.914	23.764	0.101	0.101	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.024	-0.024	19.929	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.035	0.017	18.287	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.032	0.023	18.329	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.906	-0.958	19.280	0.113	0.113	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.007	-0.009	15.379	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.739	-0.833	14.747	0.194	0.194	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.832	0.921	15.337	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.842	0.927	17.069	-0.151	-0.151	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.005	0.007	13.766	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.082	-0.028	11.665	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.025	0.009	7.836	-0.068	-0.068	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.799	-0.890	7.073	2.003	2.003	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.028	0.017	9.837	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.028	0.002	13.345	0.026	0.026	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.003	0.000	14.867	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.004	-0.008	18.177	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.017	-0.030	20.991	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.004	-0.010	24.387	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.848	-0.926	26.979	0.115	0.115	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.902	0.952	26.094	-0.141	-0.141	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.899	-0.945	24.241	0.211	0.211	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.062	-0.005	26.392	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.002	-0.027	28.260	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.870	0.940	28.072	-0.146	-0.146	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.020	-0.011	29.633	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.031	0.029	26.966	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.019	-0.041	20.082	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.757	-0.855	24.259	0.132	0.132	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.003	-0.012	24.350	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.943	-0.960	25.278	0.107	0.107	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.002	0.016	23.067	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.025	-0.016	19.591	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.958	0.974	21.655	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.035	-0.019	24.105	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.016	-0.007	18.757	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.781	0.879	14.729	-0.240	-0.240	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.034	-0.026	19.647	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.082	-0.029	21.223	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.021	-0.006	15.717	0.015	0.015	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.050	-0.061	14.416	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.054	-0.008	10.682	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.020	0.015	7.907	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.000	0.006	11.123	0.051	0.051	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.030	10.240	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.018	0.002	14.172	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.007	-0.008	17.858	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.093	0.050	19.822	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.004	-0.012	23.469	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.012	0.005	22.716	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.093	-0.056	24.787	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.899	0.969	26.561	-0.114	-0.114	0.000	0.000	0.000	0.000
86	A	86	MET	0	0.051	0.029	23.006	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.817	-0.932	23.820	0.115	0.115	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.021	0.032	24.726	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.043	0.016	19.435	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.026	0.016	20.681	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.937	-0.986	22.873	0.127	0.127	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.040	-0.015	20.240	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.021	-0.006	15.761	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.036	-0.014	19.770	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.112	-0.062	22.537	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.040	0.020	19.330	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.035	0.003	16.588	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.743	-0.851	11.916	0.296	0.296	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.783	0.882	6.906	-1.406	-1.406	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.028	0.022	13.806	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.017	0.009	15.501	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.023	0.008	17.180	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.005	-0.003	19.856	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.006	-0.015	22.687	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.004	0.022	22.343	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.045	-0.038	24.594	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.017	-0.002	27.096	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.030	-0.011	26.643	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.895	0.953	25.718	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.857	-0.920	26.526	0.067	0.067	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.083	-0.050	26.096	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.743	-0.866	24.987	0.140	0.140	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.001	0.027	19.904	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.915	0.950	20.671	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.923	-0.943	21.834	0.075	0.075	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.011	0.008	19.019	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.925	0.972	13.817	-0.185	-0.185	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.912	-0.947	17.889	0.049	0.049	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.005	-0.001	20.399	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.048	-0.005	15.611	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.826	0.879	16.241	-0.086	-0.086	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.861	0.959	18.699	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.001	-0.019	21.006	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.061	0.040	19.288	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.026	-0.007	17.129	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.029	-0.007	12.275	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.000	0.013	10.033	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.012	0.008	10.686	0.105	0.105	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.011	-0.002	11.094	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.019	0.006	13.014	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.009	-0.004	11.535	0.017	0.017	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.018	-0.004	13.996	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.022	0.026	15.505	0.056	0.056	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.056	-0.030	16.832	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.841	-0.913	18.029	0.296	0.296	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.006	-0.026	20.014	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.901	0.955	21.674	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.753	0.817	20.509	-0.083	-0.083	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.076	-0.053	26.040	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.888	-0.939	29.427	0.041	0.041	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.045	-0.023	28.080	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.890	-0.930	26.803	0.038	0.038	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.009	-0.002	20.860	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.026	0.005	24.035	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.067	0.036	22.082	0.014	0.014	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.045	-0.026	24.071	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.053	0.023	24.603	0.012	0.012	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.031	-0.035	26.692	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.063	0.036	25.262	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.066	0.011	25.876	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.849	0.930	26.462	-0.132	-0.132	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.911	0.973	29.451	-0.102	-0.102	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.092	0.062	29.039	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.050	-0.052	27.248	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.011	-0.002	29.791	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.027	0.000	25.878	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.057	0.017	25.287	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.016	-0.017	18.190	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.918	0.949	20.982	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.861	-0.930	21.643	0.067	0.067	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.003	-0.004	20.922	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.016	0.009	16.281	0.014	0.014	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.032	0.019	18.293	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.887	-0.929	20.285	0.092	0.092	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.041	-0.006	16.723	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.768	-0.831	15.195	0.136	0.136	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.905	0.958	17.471	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.726	0.828	20.543	-0.171	-0.171	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.005	0.000	18.287	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.006	0.011	15.537	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.029	-0.022	12.742	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.781	-0.889	8.093	1.713	1.713	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.025	0.016	10.794	-0.125	-0.125	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.031	-0.011	11.370	0.181	0.181	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.004	-0.006	12.891	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.009	-0.005	14.605	0.039	0.039	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.049	-0.041	17.256	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.007	-0.012	19.137	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.832	-0.901	22.343	0.092	0.092	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.902	0.955	19.180	-0.092	-0.092	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.876	-0.934	20.434	0.233	0.233	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.050	-0.011	21.328	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.051	-0.032	22.088	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.866	0.945	21.017	-0.135	-0.135	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.008	-0.015	21.769	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.007	-0.003	17.518	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.029	-0.044	12.868	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.706	-0.792	15.723	0.069	0.069	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.016	-0.004	13.777	0.017	0.017	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.896	-0.930	15.366	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.004	0.021	16.782	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.030	-0.015	10.623	0.013	0.013	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.965	0.975	13.474	0.064	0.064	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.041	-0.016	14.818	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.003	-0.013	13.637	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.815	0.890	7.687	-0.350	-0.350	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.040	-0.008	12.747	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.064	-0.022	15.318	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.050	-0.031	12.375	0.041	0.041	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.051	-0.058	12.107	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.070	-0.019	10.280	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.003	0.015	5.444	0.055	0.055	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.010	-0.005	7.281	-0.185	-0.185	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.000	-0.009	7.395	0.429	0.429	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.015	0.010	9.273	-0.320	-0.320	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.014	0.008	11.330	0.052	0.052	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.083	0.049	14.487	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.029	-0.005	17.153	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.059	0.002	15.309	-0.037	-0.037	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.030	-0.043	17.131	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.891	0.958	17.958	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	MET	0	0.058	0.043	12.662	0.017	0.017	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.813	-0.942	13.075	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.010	0.006	13.338	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.013	0.001	10.166	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.014	0.015	8.446	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.921	-0.963	8.848	-0.160	-0.160	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.000	0.002	9.853	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.002	0.003	4.879	-0.091	-0.091	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.017	0.005	6.982	-0.144	-0.144	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.096	-0.051	8.379	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.019	0.007	8.214	0.039	0.039	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.052	-0.020	7.078	0.133	0.133	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.799	-0.900	3.088	-0.176	0.520	0.068	-0.220	-0.543	0.000
225	A	225	ALA	0	-0.030	-0.018	3.102	3.311	4.518	0.519	-0.858	-0.868	-0.007
226	A	226	ALA	0	-0.003	0.005	5.923	-0.807	-0.769	-0.001	0.000	-0.036	0.000
227	A	227	LEU	0	0.018	0.006	9.292	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.028	0.006	12.311	-0.120	-0.120	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.078	0.039	15.420	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.010	-0.001	18.571	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.059	-0.028	16.916	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.006	-0.002	14.521	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.003	0.005	17.843	-0.033	-0.033	0.000	0.000	0.000	0.000

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