FMO DATABASE

FMODB ID: VQJ61

Calculation Name: 3JSY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JSY

Chain ID: A

ChEMBL ID:

UniProt ID: P54049

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2198826.747508
FMO2-HF: Nuclear repulsion	2117699.288714
FMO2-HF: Total energy	-81127.458794
FMO2-MP2: Total energy	-81365.030307

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:9:MET)

Summations of interaction energy for fragment #1(A:9: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.
-15.496	-12.787	19.659	-7.826	-14.54	-0.006

Interaction energy analysis for fragmet #1(A:9:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : 0.017

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	11	PRO	0	0.121	0.035	3.265	-2.263	0.981	0.046	-1.721	-1.569	0.005
4	A	12	TRP	0	0.056	0.024	5.907	0.943	0.943	0.000	0.000	0.000	0.000
5	A	13	LYS	1	0.934	0.977	2.070	-4.369	-3.857	5.526	-1.688	-4.349	-0.002
6	A	14	ILE	0	0.022	0.018	3.194	0.298	1.268	0.073	-0.191	-0.851	-0.001
7	A	15	GLU	-1	-0.869	-0.942	4.999	0.106	0.159	-0.001	-0.006	-0.046	0.000
8	A	16	GLU	-1	-0.850	-0.907	7.278	1.158	1.158	0.000	0.000	0.000	0.000
9	A	17	VAL	0	0.017	0.001	4.105	-0.593	-0.238	0.021	-0.087	-0.290	0.000
10	A	18	LYS	1	0.899	0.960	7.366	-0.550	-0.550	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.073	-0.043	10.395	-0.192	-0.192	0.000	0.000	0.000	0.000
12	A	20	LEU	0	-0.029	-0.017	7.722	-0.140	-0.140	0.000	0.000	0.000	0.000
13	A	21	LYS	1	0.798	0.880	9.178	-1.190	-1.190	0.000	0.000	0.000	0.000
14	A	22	GLY	0	-0.009	0.007	12.298	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.057	-0.033	14.822	-0.065	-0.065	0.000	0.000	0.000	0.000
16	A	24	ILE	0	0.006	0.007	11.581	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.851	0.908	14.272	-0.497	-0.497	0.000	0.000	0.000	0.000
18	A	26	SER	0	-0.113	-0.045	17.927	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.811	0.895	20.353	-0.204	-0.204	0.000	0.000	0.000	0.000
20	A	28	PRO	0	0.040	0.036	21.262	0.018	0.018	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.011	0.023	22.648	0.005	0.005	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.025	-0.017	15.909	0.019	0.019	0.000	0.000	0.000	0.000
23	A	31	ALA	0	0.021	0.003	18.786	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	32	ILE	0	-0.028	-0.003	13.328	0.040	0.040	0.000	0.000	0.000	0.000
25	A	33	VAL	0	0.003	-0.004	16.733	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	34	ASP	-1	-0.790	-0.916	17.083	0.259	0.259	0.000	0.000	0.000	0.000
27	A	35	MET	0	-0.079	-0.045	17.609	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	36	MET	0	-0.017	-0.015	19.268	0.000	0.000	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.971	-0.983	20.786	0.146	0.146	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.002	-0.002	24.124	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	39	PRO	0	-0.017	0.001	25.785	0.004	0.004	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.036	0.006	27.927	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	PRO	0	0.012	-0.001	28.905	0.003	0.003	0.000	0.000	0.000	0.000
34	A	42	GLN	0	0.101	0.037	29.765	0.003	0.003	0.000	0.000	0.000	0.000
35	A	43	LEU	0	0.019	0.018	23.186	0.003	0.003	0.000	0.000	0.000	0.000
36	A	44	GLN	0	-0.044	-0.025	27.584	0.008	0.008	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.888	-0.936	29.913	0.099	0.099	0.000	0.000	0.000	0.000
38	A	46	ILE	0	0.013	0.031	25.913	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.915	0.958	24.641	-0.159	-0.159	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.861	-0.955	28.271	0.110	0.110	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.906	0.967	30.958	-0.112	-0.112	0.000	0.000	0.000	0.000
42	A	50	ILE	0	0.020	0.003	24.713	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	51	ARG	1	0.833	0.938	27.649	-0.112	-0.112	0.000	0.000	0.000	0.000
44	A	52	ASP	-1	-0.876	-0.933	27.629	0.128	0.128	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.866	0.939	28.433	-0.122	-0.122	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.002	0.024	23.195	0.005	0.005	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.917	0.971	20.283	-0.263	-0.263	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.028	0.018	18.175	0.012	0.012	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.882	0.939	13.379	-0.453	-0.453	0.000	0.000	0.000	0.000
50	A	58	MET	0	0.045	0.029	14.157	0.007	0.007	0.000	0.000	0.000	0.000
51	A	59	SER	0	0.010	-0.023	8.826	0.131	0.131	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.965	0.987	6.844	-1.049	-1.049	0.000	0.000	0.000	0.000
53	A	61	ASN	0	0.128	0.053	7.441	0.103	0.103	0.000	0.000	0.000	0.000
54	A	62	THR	0	-0.020	-0.012	2.419	-0.127	-0.084	1.051	-0.196	-0.897	-0.001
55	A	63	LEU	0	-0.060	-0.033	2.680	-1.853	-0.489	0.790	-0.619	-1.535	-0.005
56	A	64	ILE	0	0.053	0.033	4.359	0.126	0.190	-0.001	-0.008	-0.055	0.000
57	A	65	ILE	0	0.026	0.016	5.993	0.000	0.000	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.820	0.875	2.423	-7.483	-11.399	12.155	-3.309	-4.930	-0.002
59	A	67	ALA	0	0.018	0.001	5.178	0.136	0.156	-0.001	-0.001	-0.018	0.000
60	A	68	LEU	0	0.034	0.017	7.884	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.946	0.969	7.916	-0.464	-0.464	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.775	-0.872	7.105	2.215	2.215	0.000	0.000	0.000	0.000
63	A	71	ALA	0	-0.003	-0.001	10.353	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	72	ALA	0	-0.008	-0.002	12.878	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	73	GLU	-1	-0.961	-0.968	12.638	0.363	0.363	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.784	-0.871	12.201	0.598	0.598	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.040	-0.014	16.126	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.031	0.000	18.518	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	77	ASN	0	0.008	-0.002	18.537	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	78	PRO	0	0.071	0.019	17.095	0.028	0.028	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.866	0.934	17.003	-0.162	-0.162	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.026	0.022	14.750	0.006	0.006	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.012	-0.010	12.918	0.026	0.026	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.879	-0.934	13.348	0.202	0.202	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.019	0.011	14.378	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	84	ALA	0	-0.039	-0.024	10.200	0.002	0.002	0.000	0.000	0.000	0.000
77	A	85	ASN	0	-0.063	-0.039	11.900	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.019	0.015	14.484	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.058	-0.015	10.143	0.007	0.007	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.893	-0.958	13.313	0.190	0.190	0.000	0.000	0.000	0.000
81	A	89	ARG	1	0.864	0.942	14.971	-0.177	-0.177	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.024	0.021	14.419	0.033	0.033	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.014	0.002	12.247	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.033	-0.015	13.427	0.049	0.049	0.000	0.000	0.000	0.000
85	A	93	ILE	0	0.010	0.006	10.724	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.008	0.007	14.972	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.032	-0.009	17.587	0.003	0.003	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.005	-0.048	20.279	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.759	-0.879	24.032	0.165	0.165	0.000	0.000	0.000	0.000
90	A	98	MET	0	-0.105	-0.013	27.058	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	99	ASN	0	0.081	0.048	27.030	0.013	0.013	0.000	0.000	0.000	0.000
92	A	100	PRO	0	0.064	0.009	25.297	0.001	0.001	0.000	0.000	0.000	0.000
93	A	101	PHE	0	0.051	0.041	26.897	0.004	0.004	0.000	0.000	0.000	0.000
94	A	102	LYS	1	0.958	0.983	30.141	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.022	-0.022	22.991	0.000	0.000	0.000	0.000	0.000	0.000
96	A	104	TYR	0	0.054	0.007	26.639	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.822	0.917	28.140	-0.094	-0.094	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.071	-0.030	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.081	-0.051	23.792	0.000	0.000	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.870	-0.949	26.143	0.149	0.149	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.943	-0.966	29.608	0.094	0.094	0.000	0.000	0.000	0.000
102	A	110	ASN	0	-0.082	-0.034	32.151	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	111	LYS	1	0.920	0.979	29.737	-0.109	-0.109	0.000	0.000	0.000	0.000
104	A	112	SER	0	-0.027	-0.033	30.930	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	113	PRO	0	-0.034	-0.011	32.367	0.003	0.003	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.013	-0.003	31.958	0.001	0.001	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.045	0.021	33.784	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	116	VAL	0	-0.037	-0.004	33.733	0.006	0.006	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.985	0.986	27.873	-0.123	-0.123	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.014	-0.011	33.728	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	GLY	0	-0.026	-0.015	33.510	0.003	0.003	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.015	0.021	30.943	0.002	0.002	0.000	0.000	0.000	0.000
113	A	121	ILE	0	0.004	0.005	31.782	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	122	ALA	0	0.012	0.006	32.933	0.005	0.005	0.000	0.000	0.000	0.000
115	A	123	PRO	0	0.001	0.007	32.012	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	124	CYS	0	-0.030	-0.041	33.931	0.001	0.001	0.000	0.000	0.000	0.000
117	A	125	ASP	-1	-0.827	-0.904	37.463	0.063	0.063	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.020	-0.005	37.304	0.002	0.002	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.890	0.961	41.499	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	128	VAL	0	-0.032	-0.010	44.576	0.002	0.002	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.886	-0.954	47.215	0.055	0.055	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.840	0.914	49.969	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.036	0.023	53.480	0.000	0.000	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.061	-0.035	54.122	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	THR	0	0.049	0.001	50.942	0.001	0.001	0.000	0.000	0.000	0.000
126	A	134	GLY	0	-0.010	-0.001	51.599	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	MET	0	-0.031	-0.011	49.186	0.000	0.000	0.000	0.000	0.000	0.000
128	A	136	PRO	0	0.030	0.005	53.876	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	137	PRO	0	0.019	0.017	55.841	0.001	0.001	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.048	0.013	55.713	0.000	0.000	0.000	0.000	0.000	0.000
131	A	139	PRO	0	0.038	0.007	52.345	0.000	0.000	0.000	0.000	0.000	0.000
132	A	140	PHE	0	0.023	0.015	47.266	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	LEU	0	0.031	0.026	51.764	0.001	0.001	0.000	0.000	0.000	0.000
134	A	142	GLY	0	0.004	-0.008	53.991	0.000	0.000	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.942	-0.980	47.656	0.046	0.046	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.039	0.039	48.969	0.001	0.001	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.951	0.978	50.428	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	146	SER	0	-0.087	-0.050	49.386	0.000	0.000	0.000	0.000	0.000	0.000
139	A	147	VAL	0	-0.011	-0.001	45.408	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.030	0.025	47.571	0.002	0.002	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.021	0.015	46.668	0.000	0.000	0.000	0.000	0.000	0.000
142	A	150	PRO	0	-0.032	-0.008	51.051	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.059	0.025	53.936	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	ALA	0	-0.060	-0.047	56.007	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	153	ILE	0	0.002	0.014	58.486	0.001	0.001	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.906	-0.959	59.710	0.033	0.033	0.000	0.000	0.000	0.000
147	A	155	LYS	1	0.970	0.973	60.844	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.011	0.006	62.129	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.903	0.961	56.823	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	158	ILE	0	-0.005	0.009	53.686	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.011	0.030	55.070	0.002	0.002	0.000	0.000	0.000	0.000
152	A	160	ILE	0	0.033	0.011	49.571	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.927	0.970	54.098	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.892	-0.968	54.346	0.038	0.038	0.000	0.000	0.000	0.000
155	A	163	ASP	-1	-0.772	-0.872	50.830	0.047	0.047	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.805	0.874	49.219	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	165	VAL	0	0.005	0.015	44.323	0.002	0.002	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.037	-0.037	43.415	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	167	VAL	0	0.004	0.005	39.924	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	168	LYS	1	0.975	0.996	41.768	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	169	LYS	1	0.939	0.971	34.232	-0.083	-0.083	0.000	0.000	0.000	0.000
162	A	170	GLY	0	-0.044	-0.026	35.489	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.879	-0.935	36.575	0.058	0.058	0.000	0.000	0.000	0.000
164	A	172	VAL	0	-0.020	-0.007	35.101	0.003	0.003	0.000	0.000	0.000	0.000
165	A	173	VAL	0	0.024	0.019	36.398	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	174	SER	0	0.017	0.010	37.412	0.002	0.002	0.000	0.000	0.000	0.000
167	A	175	PRO	0	0.098	0.016	37.026	0.001	0.001	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.926	0.978	39.007	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	177	LEU	0	0.027	0.017	41.643	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.007	0.000	37.497	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.016	0.013	39.569	0.001	0.001	0.000	0.000	0.000	0.000
172	A	180	VAL	0	-0.022	-0.017	41.153	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.012	-0.019	40.556	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.884	-0.944	37.691	0.076	0.076	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.877	0.957	40.745	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	184	LEU	0	-0.069	-0.037	44.019	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	185	GLY	0	-0.002	0.009	42.019	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.027	-0.009	40.933	0.002	0.002	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.882	0.938	36.785	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.009	0.009	37.254	0.001	0.001	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.006	0.009	31.343	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.938	0.966	32.195	-0.095	-0.095	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.011	0.003	27.767	0.003	0.003	0.000	0.000	0.000	0.000
184	A	192	GLY	0	0.030	-0.033	26.466	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.038	-0.010	21.257	0.007	0.007	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.044	0.031	22.426	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	195	ILE	0	0.010	0.016	21.255	0.020	0.020	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.045	-0.014	16.724	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.013	-0.006	18.435	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.026	-0.012	19.616	0.019	0.019	0.000	0.000	0.000	0.000
191	A	199	TYR	0	-0.026	0.015	19.144	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.841	-0.956	21.007	0.152	0.152	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.897	-0.933	23.911	0.134	0.134	0.000	0.000	0.000	0.000
194	A	202	GLY	0	-0.020	-0.027	22.780	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.014	-0.001	23.749	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	204	ILE	0	-0.063	-0.037	18.842	0.013	0.013	0.000	0.000	0.000	0.000
197	A	205	TYR	0	0.021	0.007	22.501	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	206	THR	0	0.035	0.005	22.976	0.011	0.011	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.046	0.001	23.096	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.943	-0.969	26.167	0.112	0.112	0.000	0.000	0.000	0.000
201	A	209	VAL	0	-0.015	-0.001	27.873	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	210	LEU	0	-0.031	-0.016	25.088	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.899	0.949	29.518	-0.117	-0.117	0.000	0.000	0.000	0.000
204	A	212	VAL	0	-0.071	-0.030	31.937	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.873	-0.929	32.820	0.096	0.096	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.876	-0.918	33.506	0.081	0.081	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.962	-1.000	34.421	0.087	0.087	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.898	0.965	30.426	-0.119	-0.119	0.000	0.000	0.000	0.000
209	A	217	LEU	0	0.035	0.005	34.097	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.048	-0.030	36.331	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	ALA	0	-0.002	0.023	36.535	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.932	-0.986	33.644	0.111	0.111	0.000	0.000	0.000	0.000
213	A	221	ILE	0	-0.025	-0.003	31.880	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:MET)