FMO DATABASE

FMODB ID: VQ991

Calculation Name: 1J2W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J2W

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJ28

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	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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2372307.686311
FMO2-HF: Nuclear repulsion	2293795.809861
FMO2-HF: Total energy	-78511.87645
FMO2-MP2: Total energy	-78743.390743

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.
-6.423	-0.571	3.5	-4.421	-4.927	-0.013

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 : 0.060 / q_NPA : 0.013

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	LEU	0	-0.008	-0.009	3.235	-1.399	0.637	0.007	-0.847	-1.196	0.002
4	A	4	ALA	0	0.048	0.033	3.319	0.474	1.096	0.030	-0.180	-0.472	0.000
5	A	5	ALA	0	0.034	0.012	4.885	0.633	0.749	-0.001	-0.009	-0.106	0.000
6	A	6	HIS	1	0.828	0.901	7.714	1.351	1.351	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.004	0.009	5.978	0.232	0.232	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.703	-0.804	9.741	-0.629	-0.629	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.047	-0.042	10.617	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.060	-0.045	12.277	0.095	0.095	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.013	0.010	15.725	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.002	-0.020	18.512	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.823	0.927	21.750	0.243	0.243	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.058	0.006	23.761	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.013	-0.007	26.833	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.027	0.003	22.815	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.053	0.042	24.542	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.059	0.013	23.919	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.943	-0.961	23.342	-0.175	-0.175	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.782	-0.890	20.710	-0.243	-0.243	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.019	-0.014	19.223	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.027	-0.015	18.936	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.908	0.957	14.213	0.334	0.334	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.018	0.003	14.882	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.006	-0.021	14.017	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.934	-0.972	14.318	-0.323	-0.323	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.801	-0.882	10.914	-0.540	-0.540	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.029	-0.020	9.833	-0.150	-0.150	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.067	-0.031	9.812	-0.158	-0.158	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.931	-0.933	8.746	-0.436	-0.436	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.083	-0.083	5.026	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.007	0.013	4.891	-0.878	-0.792	-0.001	-0.002	-0.082	0.000
33	A	33	PHE	0	-0.070	-0.033	5.222	-0.253	-0.253	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.022	0.000	8.344	0.218	0.218	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.013	0.004	10.893	0.153	0.153	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.019	0.015	12.548	-0.075	-0.075	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.066	-0.028	15.080	0.064	0.064	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.024	0.017	17.735	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.055	0.027	20.479	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.097	0.046	24.238	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.055	-0.024	26.523	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.045	-0.051	23.902	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.016	0.004	23.542	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.038	0.016	24.808	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.007	0.009	21.296	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.030	0.009	19.551	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.847	0.927	19.722	0.315	0.315	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.015	-0.007	23.422	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.877	0.960	20.263	0.240	0.240	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.035	-0.034	18.187	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.035	0.021	20.307	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.015	-0.016	19.388	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.020	0.000	16.146	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.003	0.011	11.495	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.020	-0.007	12.457	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.924	0.965	13.701	0.669	0.669	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.036	-0.019	16.446	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.020	-0.014	17.105	0.031	0.031	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.025	-0.011	19.764	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.081	-0.036	22.262	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.036	0.021	24.748	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.019	-0.004	28.378	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.032	0.005	23.411	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.015	-0.021	27.002	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.016	-0.027	28.587	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.056	0.052	31.772	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.030	-0.014	32.779	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.006	0.000	33.735	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.847	-0.934	36.929	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.889	0.927	36.765	0.095	0.095	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.785	-0.888	36.925	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.029	-0.011	35.542	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.771	0.868	32.521	0.143	0.143	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.018	0.013	32.716	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.017	0.000	33.957	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.884	-0.931	30.380	-0.182	-0.182	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.018	-0.002	29.379	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.038	0.017	29.794	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.050	-0.021	31.804	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.007	-0.005	26.767	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	CYS	0	0.007	-0.001	26.163	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.021	0.010	28.137	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.882	0.930	28.866	0.162	0.162	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.030	0.008	25.317	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.036	-0.011	23.052	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.777	-0.871	19.631	-0.362	-0.362	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.766	-0.863	18.293	-0.485	-0.485	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.019	0.015	22.196	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.726	-0.841	20.264	-0.387	-0.387	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.015	0.019	23.690	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.013	0.005	26.965	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.023	0.028	28.823	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.033	0.012	31.816	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.021	-0.011	30.786	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.004	0.013	34.924	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.875	0.930	38.310	0.097	0.097	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.026	0.017	35.099	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.769	0.873	36.415	0.106	0.106	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.039	-0.017	38.643	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.009	0.002	40.099	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.854	-0.924	40.793	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.006	-0.028	37.167	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.867	-0.923	38.720	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.033	-0.010	37.632	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.052	-0.028	34.691	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.877	-0.946	35.388	-0.116	-0.116	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.012	0.006	36.382	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.787	-0.892	34.367	-0.140	-0.140	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.048	-0.024	30.744	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.899	0.959	32.969	0.119	0.119	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.000	0.002	35.400	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.003	-0.016	30.006	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.753	0.859	27.348	0.196	0.196	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.927	-0.983	32.081	-0.120	-0.120	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.045	0.000	33.503	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.057	-0.027	28.656	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.020	0.013	29.629	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.041	-0.024	27.879	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.003	0.018	25.273	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.023	0.005	20.598	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.006	-0.012	23.611	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.756	0.861	17.814	0.439	0.439	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.023	0.008	23.798	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.059	-0.042	23.468	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.024	-0.004	25.876	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.782	-0.850	26.227	-0.197	-0.197	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.012	-0.039	25.416	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.035	-0.004	27.883	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.008	-0.003	29.210	0.012	0.012	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.088	-0.041	31.214	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.019	-0.007	32.111	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.000	31.440	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.861	-0.947	32.500	-0.092	-0.092	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.788	-0.860	34.991	-0.102	-0.102	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.000	0.005	28.490	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.010	-0.002	31.450	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.963	0.984	32.646	0.090	0.090	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.010	0.009	31.711	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.002	-0.006	29.249	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.786	-0.857	30.562	-0.120	-0.120	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.012	0.007	33.335	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.027	0.006	29.546	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.010	-0.007	28.456	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.822	0.918	31.007	0.102	0.102	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.033	0.024	33.660	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.023	-0.023	31.481	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.046	-0.016	27.034	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.768	-0.852	23.739	-0.235	-0.235	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.071	-0.057	17.577	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.027	0.034	22.932	0.015	0.015	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.811	0.887	19.924	0.316	0.316	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.022	0.011	21.173	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.013	-0.019	21.541	0.028	0.028	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.047	-0.057	22.220	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.059	-0.034	21.964	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.074	-0.044	22.749	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.046	0.044	26.114	0.015	0.015	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.052	-0.025	27.728	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.825	0.878	24.810	0.178	0.178	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.024	-0.006	21.471	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.023	-0.003	18.830	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.007	-0.023	20.579	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.034	-0.006	17.499	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.839	-0.906	21.004	-0.142	-0.142	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.755	-0.820	22.975	-0.186	-0.186	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.015	-0.011	18.599	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.041	0.022	21.850	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.084	-0.036	23.669	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.029	0.006	23.667	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.003	0.018	21.205	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.907	0.966	24.546	0.123	0.123	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.013	0.007	27.834	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.025	26.068	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.098	-0.043	28.050	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.001	-0.003	25.539	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.772	0.859	26.626	0.122	0.122	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.033	0.024	25.082	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.006	0.025	18.455	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.043	0.022	19.934	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.755	0.856	16.019	0.439	0.439	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.029	0.022	16.148	0.042	0.042	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.017	-0.002	16.211	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.039	17.617	0.044	0.044	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.030	-0.001	18.418	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.008	0.014	12.011	0.014	0.014	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.897	0.946	13.516	0.353	0.353	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.769	-0.842	10.714	-0.373	-0.373	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.920	0.924	4.130	-0.042	0.047	-0.001	-0.008	-0.079	0.000
189	A	189	GLU	-1	-0.824	-0.898	8.235	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.050	-0.072	11.224	0.030	0.030	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.003	-0.003	8.964	0.022	0.022	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.010	-0.001	7.400	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.817	0.901	10.722	0.259	0.259	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.020	-0.006	13.800	0.036	0.036	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.025	-0.011	9.660	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.931	0.978	13.838	0.087	0.087	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.047	-0.020	15.737	0.031	0.031	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.023	0.002	17.302	0.022	0.022	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.048	-0.005	15.771	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.020	-0.031	14.762	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.745	0.826	13.161	0.495	0.495	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.019	0.005	9.809	0.083	0.083	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.001	0.000	12.830	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.032	-0.052	10.994	0.055	0.055	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.058	0.039	13.267	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.022	-0.010	11.975	0.046	0.046	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.060	0.037	8.289	-0.057	-0.057	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.069	0.029	6.714	-0.277	-0.277	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.008	-0.002	7.267	-0.124	-0.124	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.074	-0.024	6.442	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.044	-0.021	2.092	-2.016	-0.995	3.299	-2.391	-1.928	-0.004
212	A	212	ALA	0	-0.016	0.014	2.889	-3.790	-1.908	0.167	-0.984	-1.064	-0.011

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