FMO DATABASE

FMODB ID: 3JJ2L

Calculation Name: 3L7O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L7O

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DTT9

Base Structure: X-ray

Registration Date: 2023-09-21

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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2617216.578746
FMO2-HF: Nuclear repulsion	2531736.107161
FMO2-HF: Total energy	-85480.471585
FMO2-MP2: Total energy	-85731.504227

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-71.769	-75.251	38.677	-19.612	-15.584	0.201

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.764 / q_NPA : -0.856

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	4	LEU	0	0.002	0.005	3.162	-4.497	-2.115	0.139	-1.025	-1.497	0.006
4	A	5	LYS	1	0.797	0.880	1.659	-140.240	-141.110	20.836	-10.994	-8.972	0.131
5	A	6	LYS	1	0.999	0.991	3.998	-37.081	-36.694	0.000	-0.115	-0.272	0.000
6	A	7	ILE	0	0.002	0.006	6.061	-4.932	-4.932	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.008	0.001	7.433	-3.313	-3.313	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.006	-0.006	8.053	-3.008	-3.008	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.034	0.009	9.832	-2.484	-2.484	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.886	0.952	11.608	-19.994	-19.994	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.017	-0.015	12.792	-1.903	-1.903	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.039	0.021	14.396	-1.271	-1.271	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.032	-0.033	16.079	-1.343	-1.343	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.027	-0.020	17.621	-0.505	-0.505	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.005	0.016	18.632	-0.527	-0.527	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.942	-0.990	21.199	12.167	12.167	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.811	-0.929	24.615	11.985	11.985	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.071	-0.039	26.811	-0.304	-0.304	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.062	0.025	24.461	0.051	0.051	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.010	0.016	25.477	0.170	0.170	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.034	-0.042	19.315	0.261	0.261	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.027	0.010	20.392	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.059	-0.044	16.516	1.031	1.031	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.081	0.037	15.208	-0.582	-0.582	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.074	-0.036	11.788	1.060	1.060	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.128	0.048	9.668	-0.888	-0.888	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.056	-0.024	3.769	3.936	4.258	0.001	-0.156	-0.167	0.001
28	A	29	THR	0	0.009	0.003	4.420	12.330	12.538	-0.001	-0.007	-0.200	0.000
29	A	30	ALA	0	0.045	0.017	6.455	-1.587	-1.587	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.038	-0.023	6.476	-1.815	-1.815	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.027	-0.059	1.653	-32.884	-38.795	17.702	-7.315	-4.476	0.063
32	A	33	PHE	0	-0.002	0.022	8.161	-2.489	-2.489	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.001	-0.004	11.448	-2.046	-2.046	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.856	-0.907	9.218	24.430	24.430	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.821	-0.861	12.125	18.864	18.864	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.005	-0.017	13.785	-1.614	-1.614	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.016	0.005	15.657	-1.178	-1.178	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.756	0.828	14.512	-18.783	-18.783	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.850	0.931	17.188	-16.414	-16.414	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.032	-0.011	19.782	-0.818	-0.818	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.106	-0.037	18.393	-0.331	-0.331	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.981	-0.999	19.092	13.730	13.730	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.894	-0.935	19.967	14.953	14.953	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.005	0.009	23.750	-0.372	-0.372	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.011	0.023	20.867	-0.319	-0.319	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.103	-0.072	24.599	-0.149	-0.149	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.028	0.010	21.489	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.026	-0.007	24.963	-0.239	-0.239	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.005	0.008	21.413	0.232	0.232	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.038	0.013	21.703	-0.557	-0.557	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.044	-0.029	18.357	0.511	0.511	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.053	0.037	17.283	-0.463	-0.463	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.020	-0.007	16.836	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.040	0.027	18.881	0.409	0.409	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.950	0.958	14.407	-19.414	-19.414	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.059	0.026	14.462	0.255	0.255	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.005	0.015	16.118	-0.438	-0.438	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.011	-0.001	17.702	-0.370	-0.370	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.053	-0.029	10.782	-0.862	-0.862	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.052	0.009	15.802	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.032	-0.021	18.037	-0.438	-0.438	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.054	-0.017	17.241	-0.543	-0.543	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.031	-0.017	14.016	-0.427	-0.427	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.003	0.014	18.618	-0.442	-0.442	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.019	-0.010	17.037	-0.401	-0.401	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.018	-0.001	21.608	-0.116	-0.116	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.039	-0.021	20.661	0.442	0.442	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.859	0.935	24.808	-10.665	-10.665	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.053	-0.050	25.853	0.472	0.472	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.015	-0.016	25.734	-0.109	-0.109	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.911	-0.947	28.215	10.032	10.032	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.934	-0.928	30.511	10.083	10.083	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.009	-0.008	27.921	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.888	-0.945	31.281	9.280	9.280	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.085	-0.053	30.059	-0.177	-0.177	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.024	0.023	23.255	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.818	-0.888	25.610	11.369	11.369	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.022	0.010	19.763	0.106	0.106	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.002	-0.009	18.664	0.122	0.122	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.019	-0.004	13.625	0.278	0.278	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.792	-0.898	14.277	21.115	21.115	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.001	0.002	11.843	0.999	0.999	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.024	-0.015	12.480	-2.262	-2.262	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.849	-0.933	13.024	24.355	24.355	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.806	-0.902	14.249	17.813	17.813	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.015	-0.017	15.828	-0.698	-0.698	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.752	-0.868	18.132	14.211	14.211	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.009	-0.005	20.945	0.164	0.164	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.133	-0.067	22.258	-0.738	-0.738	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.057	-0.021	20.433	-0.284	-0.284	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.013	-0.009	22.659	-0.517	-0.517	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.053	0.017	19.794	0.688	0.688	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.059	-0.008	18.935	-1.083	-1.083	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.787	0.899	15.850	-18.349	-18.349	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.099	0.041	17.521	-1.061	-1.061	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.017	0.009	16.145	-0.714	-0.714	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.075	-0.039	15.452	0.020	0.020	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.048	-0.027	16.199	-0.397	-0.397	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.009	0.008	18.139	-0.871	-0.871	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.033	0.014	20.071	-0.191	-0.191	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.022	0.034	21.688	-0.205	-0.205	0.000	0.000	0.000	0.000
102	A	103	MET	0	0.015	-0.005	22.420	-0.324	-0.324	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.852	-0.948	16.796	18.926	18.926	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.826	0.912	21.122	-12.616	-12.616	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.010	0.013	24.147	-0.372	-0.372	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.005	-0.006	21.592	-0.272	-0.272	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.000	0.007	22.864	-0.143	-0.143	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.060	-0.049	23.508	-0.330	-0.330	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.014	0.011	26.855	-0.376	-0.376	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.057	-0.021	22.470	0.157	0.157	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.805	0.908	25.736	-10.918	-10.918	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.844	-0.903	22.787	14.299	14.299	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.007	0.002	18.898	0.677	0.677	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.007	-0.010	16.176	0.055	0.055	0.000	0.000	0.000	0.000
115	A	116	TRP	0	0.015	0.011	15.220	0.605	0.605	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.007	0.005	10.012	0.015	0.015	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.004	-0.006	9.688	2.115	2.115	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.777	-0.857	6.142	44.300	44.300	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.684	-0.823	8.143	19.523	19.523	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.101	-0.069	8.657	-2.494	-2.494	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.837	0.906	7.991	-37.907	-37.907	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.049	0.001	12.804	-1.438	-1.438	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.011	-0.008	15.049	0.036	0.036	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.881	-0.943	18.013	14.316	14.316	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.098	-0.064	21.414	-0.851	-0.851	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.009	0.024	20.369	0.397	0.397	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.012	-0.036	21.130	-0.899	-0.899	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.035	0.000	19.004	-0.327	-0.327	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.045	-0.016	14.554	0.397	0.397	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.837	0.904	18.801	-14.689	-14.689	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.042	0.020	20.653	0.621	0.621	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.010	0.025	20.341	-0.680	-0.680	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.008	-0.006	23.402	-0.247	-0.247	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.750	-0.833	25.735	12.407	12.407	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.043	-0.032	27.759	-0.440	-0.440	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.055	0.020	31.379	0.050	0.050	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.007	-0.015	32.951	-0.203	-0.203	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.037	-0.021	34.997	-0.149	-0.149	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.026	0.014	38.674	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.044	0.031	33.491	0.018	0.018	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.826	-0.909	34.993	9.196	9.196	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.769	0.867	36.633	-8.039	-8.039	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.034	0.029	34.174	-0.117	-0.117	0.000	0.000	0.000	0.000
144	A	145	PHE	0	0.045	0.033	30.216	0.057	0.057	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.946	0.974	34.335	-8.316	-8.316	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.805	-0.869	37.388	8.223	8.223	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.051	0.004	31.624	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.875	-0.939	34.054	8.903	8.903	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.818	0.906	34.968	-8.313	-8.313	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.814	0.912	35.633	-8.923	-8.923	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.010	0.018	34.495	0.056	0.056	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.023	-0.034	30.333	0.207	0.207	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.869	0.932	26.740	-11.594	-11.594	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.023	0.028	27.938	0.464	0.464	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.010	-0.009	25.295	-0.096	-0.096	0.000	0.000	0.000	0.000
156	A	157	PHE	0	-0.036	-0.029	26.683	0.105	0.105	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.772	0.856	18.866	-16.215	-16.215	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.923	-0.962	23.650	12.591	12.591	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.003	0.006	18.066	0.682	0.682	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.918	-0.949	22.289	14.216	14.216	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.009	0.000	24.653	-0.566	-0.566	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.078	-0.041	26.570	-0.622	-0.622	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.807	0.898	26.456	-9.788	-9.788	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.002	-0.023	21.824	-0.086	-0.086	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.034	-0.018	25.765	-0.382	-0.382	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.041	-0.031	24.725	0.235	0.235	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.810	-0.912	22.802	13.530	13.530	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.071	-0.035	26.079	-0.649	-0.649	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.812	0.910	28.785	-11.321	-11.321	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.005	0.008	28.922	-0.833	-0.833	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.008	-0.008	28.329	0.145	0.145	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.069	0.030	22.748	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.076	-0.034	26.632	-0.154	-0.154	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.771	-0.862	22.263	15.056	15.056	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.002	-0.009	24.884	-0.503	-0.503	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.851	-0.899	24.200	14.001	14.001	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.041	-0.007	25.391	-0.523	-0.523	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.028	0.014	24.584	-0.437	-0.437	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.044	-0.032	24.334	0.279	0.279	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.018	-0.016	24.522	-0.521	-0.521	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.018	0.014	27.130	0.183	0.183	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.851	-0.928	29.050	10.021	10.021	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.039	0.018	26.290	-0.204	-0.204	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.008	0.010	28.511	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.006	0.000	31.075	-0.208	-0.208	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.006	-0.004	29.647	-0.197	-0.197	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.012	0.001	30.119	-0.048	-0.048	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.012	-0.006	30.651	-0.371	-0.371	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.066	-0.016	33.463	-0.356	-0.356	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.057	-0.045	29.150	-0.174	-0.174	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.820	-0.894	31.864	10.333	10.333	0.000	0.000	0.000	0.000
192	A	193	HIS	0	-0.055	-0.019	34.175	-0.331	-0.331	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.107	-0.044	35.158	-0.282	-0.282	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.015	-0.007	36.370	0.155	0.155	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.017	0.000	36.572	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.034	-0.017	30.783	0.263	0.263	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.076	-0.034	30.272	-0.251	-0.251	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.786	-0.869	26.305	11.787	11.787	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.036	-0.060	26.440	0.559	0.559	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.061	0.032	22.610	0.086	0.086	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.035	-0.005	22.221	0.701	0.701	0.000	0.000	0.000	0.000
202	A	203	PHE	0	-0.048	-0.029	21.544	-0.452	-0.452	0.000	0.000	0.000	0.000
203	A	204	ASN	0	0.049	-0.005	23.658	0.785	0.785	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.036	0.025	26.221	-0.345	-0.345	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.065	-0.018	23.814	-0.161	-0.161	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.022	-0.006	19.145	-0.261	-0.261	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.034	0.010	22.288	-0.431	-0.431	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.768	0.852	18.264	-15.184	-15.184	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.025	0.013	14.958	0.603	0.603	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.020	-0.010	12.044	-0.353	-0.353	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.032	0.008	10.503	1.824	1.824	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.103	0.044	6.100	-1.361	-1.361	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.131	-0.079	8.217	-1.242	-1.242	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.797	0.871	9.659	-19.031	-19.031	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.813	-0.867	8.167	25.492	25.492	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.036	-0.008	7.061	4.109	4.109	0.000	0.000	0.000	0.000
217	A	218	VAL	0	-0.072	-0.054	9.279	-0.532	-0.532	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.824	0.877	11.469	-22.801	-22.801	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.003	0.011	14.510	1.155	1.155	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.035	-0.012	16.969	-0.842	-0.842	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.764	-0.867	19.317	14.875	14.875	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.012	0.005	22.543	-0.265	-0.265	0.000	0.000	0.000	0.000
223	A	224	ASN	0	-0.041	-0.023	24.225	-0.422	-0.422	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.896	0.959	26.302	-12.575	-12.575	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)