FMO DATABASE

FMODB ID: LL549

Calculation Name: 1XQB-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQB

Chain ID: A

ChEMBL ID:

UniProt ID: P44740

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1996396.43153
FMO2-HF: Nuclear repulsion	1920433.83824
FMO2-HF: Total energy	-75962.59329
FMO2-MP2: Total energy	-76184.242522

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.
-8.816	-4.907	1.087	-2.427	-2.567	-0.005

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 : -0.007 / q_NPA : -0.001

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	ASP	-1	-0.902	-0.943	2.735	-9.204	-5.479	1.087	-2.411	-2.400	-0.005
4	A	4	LEU	0	-0.005	-0.022	4.466	-0.240	-0.056	0.000	-0.016	-0.167	0.000
5	A	5	THR	0	-0.037	-0.010	6.281	0.320	0.320	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.023	-0.005	8.642	0.141	0.141	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.020	0.013	11.755	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.027	-0.020	15.436	0.046	0.046	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.044	0.034	16.894	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.003	-0.016	19.416	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.015	0.017	21.446	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.024	0.000	23.959	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.024	-0.015	25.697	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.014	-0.011	27.638	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.030	-0.003	30.572	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.005	-0.020	29.748	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.980	1.011	30.258	0.059	0.059	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.893	-0.931	29.565	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.952	0.944	24.077	0.079	0.079	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.029	-0.013	28.643	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.029	-0.031	32.079	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.016	0.018	27.876	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.005	0.004	31.005	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.963	0.951	30.279	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.031	-0.020	30.627	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.046	0.015	28.568	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.021	0.013	29.628	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.047	0.004	32.866	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.040	-0.023	34.926	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.865	-0.935	35.354	0.028	0.028	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.768	-0.886	37.491	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.039	0.000	33.728	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.070	-0.042	32.179	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.026	0.011	29.582	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.027	0.008	29.928	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.020	-0.010	23.590	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.830	-0.899	26.367	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.010	-0.011	22.148	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.030	-0.005	21.640	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.015	0.018	23.774	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.054	-0.036	21.784	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.044	-0.004	17.607	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.012	0.030	23.085	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.023	0.004	25.859	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.049	-0.013	27.298	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-1.014	-1.003	27.302	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.008	0.006	23.163	0.019	0.019	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.008	0.015	23.912	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.947	0.968	26.413	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.040	0.023	27.905	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.026	-0.025	24.426	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.926	-0.983	27.644	0.089	0.089	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.081	-0.004	29.262	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.022	-0.016	25.937	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.073	0.036	28.851	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.043	-0.005	26.167	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.024	0.012	23.289	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.077	-0.040	18.272	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.008	0.010	19.039	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.000	0.000	12.338	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.015	0.010	15.800	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.028	0.014	15.472	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.103	-0.031	15.470	0.050	0.050	0.000	0.000	0.000	0.000
64	A	64	NME	0	0.013	0.009	18.322	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	85	ACE	0	0.011	-0.004	27.449	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	86	VAL	0	-0.003	-0.006	23.555	0.016	0.016	0.000	0.000	0.000	0.000
67	A	87	GLY	0	0.047	0.030	20.253	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	88	VAL	0	0.057	0.014	15.835	0.020	0.020	0.000	0.000	0.000	0.000
69	A	89	PHE	0	-0.021	-0.029	11.923	0.012	0.012	0.000	0.000	0.000	0.000
70	A	90	ALA	0	-0.004	0.031	16.353	0.037	0.037	0.000	0.000	0.000	0.000
71	A	91	SER	0	-0.009	0.007	19.301	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	92	ARG	1	0.943	0.949	18.618	-0.117	-0.117	0.000	0.000	0.000	0.000
73	A	93	ALA	0	-0.012	0.009	19.548	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	94	THR	0	0.066	0.003	18.254	0.014	0.014	0.000	0.000	0.000	0.000
75	A	95	HIS	0	-0.022	-0.001	17.205	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	96	ARG	1	0.892	0.946	13.206	0.012	0.012	0.000	0.000	0.000	0.000
77	A	97	PRO	0	-0.018	-0.014	10.317	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	98	ASN	0	0.082	0.044	6.593	-0.298	-0.298	0.000	0.000	0.000	0.000
79	A	99	PRO	0	-0.019	0.016	10.605	0.146	0.146	0.000	0.000	0.000	0.000
80	A	100	LEU	0	0.035	0.000	8.870	0.020	0.020	0.000	0.000	0.000	0.000
81	A	101	GLY	0	-0.015	0.002	12.971	0.073	0.073	0.000	0.000	0.000	0.000
82	A	102	MET	0	-0.019	-0.015	14.199	0.006	0.006	0.000	0.000	0.000	0.000
83	A	103	SER	0	-0.057	-0.032	17.364	0.016	0.016	0.000	0.000	0.000	0.000
84	A	104	LYS	1	0.995	1.012	21.069	-0.125	-0.125	0.000	0.000	0.000	0.000
85	A	105	VAL	0	0.005	0.006	23.243	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.936	-0.983	26.176	0.095	0.095	0.000	0.000	0.000	0.000
87	A	107	LEU	0	-0.023	-0.016	27.368	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	108	ARG	1	0.943	0.975	29.676	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	109	GLN	0	0.013	0.000	32.206	0.001	0.001	0.000	0.000	0.000	0.000
90	A	110	VAL	0	0.005	0.023	29.044	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.920	-0.974	31.501	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	112	CYS	0	-0.014	0.001	32.109	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	113	ILE	0	0.009	0.005	33.945	0.003	0.003	0.000	0.000	0.000	0.000
94	A	114	ASN	0	-0.027	-0.025	35.617	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	115	GLY	0	-0.002	0.001	32.854	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	116	ASN	0	-0.021	0.014	31.305	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	117	ILE	0	0.000	-0.014	27.850	0.010	0.010	0.000	0.000	0.000	0.000
98	A	118	PHE	0	0.006	0.000	28.808	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	119	LEU	0	-0.007	0.004	24.631	0.012	0.012	0.000	0.000	0.000	0.000
100	A	120	HIS	0	0.002	0.002	28.904	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	121	LEU	0	0.018	-0.010	25.674	0.011	0.011	0.000	0.000	0.000	0.000
102	A	122	GLY	0	-0.008	-0.007	29.884	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	123	ALA	0	-0.042	-0.025	31.427	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	124	VAL	0	0.006	0.005	26.871	0.008	0.008	0.000	0.000	0.000	0.000
105	A	125	ASP	-1	-0.873	-0.956	24.702	0.021	0.021	0.000	0.000	0.000	0.000
106	A	126	LEU	0	-0.024	-0.004	21.804	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	127	VAL	0	-0.010	-0.017	24.739	0.004	0.004	0.000	0.000	0.000	0.000
108	A	128	ASP	-1	-0.913	-0.974	26.058	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.037	0.021	26.581	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	130	THR	0	-0.101	-0.047	20.716	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	131	PRO	0	0.009	0.003	18.594	0.016	0.016	0.000	0.000	0.000	0.000
112	A	132	ILE	0	-0.020	-0.024	18.512	0.001	0.001	0.000	0.000	0.000	0.000
113	A	133	PHE	0	-0.017	-0.043	13.255	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	134	ASP	-1	-0.873	-0.957	13.931	0.117	0.117	0.000	0.000	0.000	0.000
115	A	135	ILE	0	0.023	0.011	16.081	0.006	0.006	0.000	0.000	0.000	0.000
116	A	136	LYS	1	0.902	0.972	13.524	-0.295	-0.295	0.000	0.000	0.000	0.000
117	A	137	PRO	0	0.037	0.024	19.295	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	138	TYR	0	-0.042	-0.026	21.375	0.028	0.028	0.000	0.000	0.000	0.000
119	A	139	ILE	0	-0.008	0.001	21.782	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	140	ALA	0	0.006	-0.019	23.518	0.017	0.017	0.000	0.000	0.000	0.000
121	A	141	TYR	0	-0.034	-0.019	24.388	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	142	ALA	0	0.001	-0.013	19.912	0.004	0.004	0.000	0.000	0.000	0.000
123	A	143	ASP	-1	-0.802	-0.886	19.631	0.363	0.363	0.000	0.000	0.000	0.000
124	A	144	SER	0	-0.108	-0.043	21.757	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.903	-0.951	23.789	0.313	0.313	0.000	0.000	0.000	0.000
126	A	146	PRO	0	-0.022	-0.027	25.693	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	147	ASN	0	-0.035	-0.017	28.968	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	148	ALA	0	0.023	0.023	24.906	0.000	0.000	0.000	0.000	0.000	0.000
129	A	149	GLN	0	0.017	0.015	26.722	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	150	SER	0	-0.050	-0.042	26.324	0.003	0.003	0.000	0.000	0.000	0.000
131	A	151	SER	0	-0.051	-0.013	27.989	0.006	0.006	0.000	0.000	0.000	0.000
132	A	152	NME	0	0.027	0.024	30.322	0.000	0.000	0.000	0.000	0.000	0.000
133	A	158	ACE	0	0.034	0.008	40.940	0.001	0.001	0.000	0.000	0.000	0.000
134	A	159	VAL	0	-0.019	-0.022	40.466	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	160	LYS	1	0.956	1.005	42.316	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	161	MET	0	0.030	0.035	42.208	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	162	THR	0	-0.017	-0.020	45.469	0.001	0.001	0.000	0.000	0.000	0.000
138	A	163	VAL	0	0.032	0.009	44.505	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.927	-0.953	47.845	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	165	PHE	0	-0.006	-0.007	46.789	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	166	THR	0	0.013	0.009	51.343	0.001	0.001	0.000	0.000	0.000	0.000
142	A	167	GLU	-1	-0.810	-0.919	53.917	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	168	GLN	0	-0.022	-0.015	52.996	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	169	ALA	0	0.004	0.010	50.000	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.908	0.949	51.200	0.005	0.005	0.000	0.000	0.000	0.000
146	A	171	SER	0	-0.021	0.002	52.976	0.000	0.000	0.000	0.000	0.000	0.000
147	A	172	ALA	0	-0.010	-0.009	49.729	0.000	0.000	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.025	-0.002	47.246	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	174	LYS	1	0.948	0.972	48.986	0.008	0.008	0.000	0.000	0.000	0.000
150	A	175	LYS	1	0.978	1.007	50.157	0.029	0.029	0.000	0.000	0.000	0.000
151	A	176	ARG	1	0.811	0.917	45.885	0.028	0.028	0.000	0.000	0.000	0.000
152	A	177	GLU	-1	-0.841	-0.922	46.598	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	178	GLU	-1	-0.915	-0.957	48.147	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	179	LYS	1	0.881	0.947	44.817	0.028	0.028	0.000	0.000	0.000	0.000
155	A	180	ARG	1	0.951	0.974	37.761	0.026	0.026	0.000	0.000	0.000	0.000
156	A	181	PRO	0	0.037	0.033	43.382	0.001	0.001	0.000	0.000	0.000	0.000
157	A	182	HIS	0	0.011	-0.009	42.707	0.001	0.001	0.000	0.000	0.000	0.000
158	A	183	LEU	0	0.014	0.027	41.812	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	SER	0	-0.024	-0.028	43.551	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	185	ARG	1	0.863	0.925	41.683	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	186	PHE	0	0.019	0.021	35.473	0.002	0.002	0.000	0.000	0.000	0.000
162	A	187	ILE	0	-0.001	-0.004	39.664	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.807	0.897	39.371	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	189	GLN	0	0.043	0.021	35.381	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	190	VAL	0	0.028	0.009	38.324	0.001	0.001	0.000	0.000	0.000	0.000
166	A	191	LEU	0	-0.099	-0.031	40.653	0.001	0.001	0.000	0.000	0.000	0.000
167	A	192	GLU	-1	-0.944	-0.968	35.559	0.025	0.025	0.000	0.000	0.000	0.000
168	A	193	NME	0	-0.002	0.006	37.500	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	205	ACE	0	-0.007	-0.009	50.370	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	206	ASP	-1	-0.874	-0.945	49.836	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	207	ARG	1	0.772	0.908	44.072	0.014	0.014	0.000	0.000	0.000	0.000
172	A	208	ILE	0	0.035	0.027	46.676	0.002	0.002	0.000	0.000	0.000	0.000
173	A	209	TYR	0	-0.007	-0.008	41.291	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	210	GLY	0	0.021	0.001	40.959	0.002	0.002	0.000	0.000	0.000	0.000
175	A	211	MET	0	0.006	0.011	36.454	0.000	0.000	0.000	0.000	0.000	0.000
176	A	212	SER	0	0.017	0.020	35.605	0.003	0.003	0.000	0.000	0.000	0.000
177	A	213	LEU	0	-0.003	0.012	35.684	0.000	0.000	0.000	0.000	0.000	0.000
178	A	214	TYR	0	-0.030	-0.033	35.874	0.000	0.000	0.000	0.000	0.000	0.000
179	A	215	GLU	-1	-0.916	-0.973	37.160	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	216	PHE	0	0.007	-0.006	39.395	0.000	0.000	0.000	0.000	0.000	0.000
181	A	217	ASN	0	0.005	0.001	39.644	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	218	VAL	0	-0.003	-0.005	41.221	0.002	0.002	0.000	0.000	0.000	0.000
183	A	219	LYS	1	0.950	0.977	42.533	0.044	0.044	0.000	0.000	0.000	0.000
184	A	220	TRP	0	-0.086	-0.077	39.402	0.003	0.003	0.000	0.000	0.000	0.000
185	A	221	ARG	1	1.147	1.163	46.260	0.014	0.014	0.000	0.000	0.000	0.000
186	A	222	ILE	0	-0.058	-0.056	48.491	0.002	0.002	0.000	0.000	0.000	0.000
187	A	223	LYS	1	0.962	0.931	43.285	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	224	ALA	0	-0.003	-0.007	47.551	0.002	0.002	0.000	0.000	0.000	0.000
189	A	225	GLY	0	-0.004	0.044	46.974	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	226	THR	0	-0.077	-0.036	48.021	0.001	0.001	0.000	0.000	0.000	0.000
191	A	227	VAL	0	0.039	0.001	46.163	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	228	ASN	0	-0.014	-0.037	48.194	0.003	0.003	0.000	0.000	0.000	0.000
193	A	229	CYS	0	-0.002	-0.018	48.577	0.001	0.001	0.000	0.000	0.000	0.000
194	A	230	VAL	0	0.028	0.021	44.868	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	231	GLU	-1	-0.906	-0.997	44.575	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	232	NME	0	0.047	0.081	42.050	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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