FMO DATABASE

FMODB ID: 527GZ

Calculation Name: 4UOS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UOS

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2050687.337385
FMO2-HF: Nuclear repulsion	1971120.647067
FMO2-HF: Total energy	-79566.690318
FMO2-MP2: Total energy	-79787.242837

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
5.275	8.384	0.253	-1.425	-1.937	0.003

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.028

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	2	ASN	0	0.010	-0.012	3.599	-0.045	1.662	0.000	-0.910	-0.796	0.003
4	A	3	GLU	-1	-0.816	-0.905	2.515	-1.072	-0.193	0.253	-0.393	-0.740	0.000
5	A	4	GLU	-1	-0.838	-0.917	3.756	-3.013	-2.490	0.000	-0.122	-0.401	0.000
6	A	5	VAL	0	0.002	0.002	5.810	1.176	1.176	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.858	0.928	7.627	1.247	1.247	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.866	0.917	6.638	1.477	1.477	0.000	0.000	0.000	0.000
9	A	8	MET	0	0.038	0.012	9.097	0.375	0.375	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.024	-0.003	11.876	0.239	0.239	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.858	-0.912	11.323	-0.654	-0.654	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.864	0.913	12.233	0.824	0.824	0.000	0.000	0.000	0.000
13	A	12	MET	0	-0.045	-0.002	15.610	0.064	0.064	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.006	-0.009	17.419	0.060	0.060	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.814	-0.888	18.336	-0.241	-0.241	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.821	-0.893	19.847	-0.270	-0.270	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.019	-0.020	21.623	0.035	0.035	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.849	0.924	22.772	0.247	0.247	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.913	0.945	23.423	0.305	0.305	0.000	0.000	0.000	0.000
20	A	19	MET	0	-0.137	-0.073	25.833	0.018	0.018	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.034	0.021	26.833	0.016	0.016	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.835	-0.914	27.063	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.846	0.918	27.509	0.216	0.216	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.019	-0.006	31.948	0.010	0.010	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.050	0.022	32.018	0.009	0.009	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.863	0.917	34.596	0.115	0.115	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.900	0.936	35.514	0.145	0.145	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.002	-0.005	37.922	0.007	0.007	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.865	0.928	39.247	0.087	0.087	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.818	-0.895	39.447	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	30	MET	0	-0.089	-0.044	42.264	0.003	0.003	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.043	0.025	42.794	0.004	0.004	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.816	-0.891	43.837	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.904	0.954	43.892	0.086	0.086	0.000	0.000	0.000	0.000
35	A	34	MET	0	-0.016	0.000	48.374	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.009	-0.003	48.659	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.951	0.978	51.119	0.060	0.060	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.888	-0.956	52.778	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.019	-0.008	53.548	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.849	0.919	55.579	0.046	0.046	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.936	0.973	57.108	0.050	0.050	0.000	0.000	0.000	0.000
42	A	41	MET	0	-0.045	-0.011	57.244	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.003	-0.002	59.137	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.888	-0.934	59.858	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	44	ASN	0	-0.106	-0.062	63.343	0.002	0.002	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.016	0.023	65.420	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.814	-0.877	62.668	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.821	-0.902	65.614	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.061	0.009	63.518	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.889	-0.951	62.454	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.786	0.876	61.026	0.044	0.044	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.008	-0.006	58.752	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.006	-0.008	57.980	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.943	0.984	57.073	0.052	0.052	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.885	0.948	53.360	0.060	0.060	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.028	0.010	53.444	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	56	LYS	1	1.000	0.989	52.243	0.056	0.056	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.882	-0.915	51.790	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	58	MET	0	0.016	-0.008	49.181	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.004	0.007	47.680	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.822	-0.895	46.857	-0.091	-0.091	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.891	0.930	45.941	0.072	0.072	0.000	0.000	0.000	0.000
63	A	62	ILE	0	-0.020	-0.011	42.418	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.020	0.013	41.999	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.859	0.906	41.478	0.087	0.087	0.000	0.000	0.000	0.000
66	A	65	MET	0	0.045	0.055	38.469	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.007	-0.015	37.227	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	67	ILE	0	0.011	-0.001	36.587	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.840	-0.888	35.660	-0.157	-0.157	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.024	-0.031	33.370	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.009	0.006	31.998	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.895	-0.949	31.423	-0.167	-0.167	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.805	0.889	29.937	0.156	0.156	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.011	-0.003	26.697	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.026	0.014	26.503	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.901	0.947	26.839	0.240	0.240	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.881	0.938	21.935	0.339	0.339	0.000	0.000	0.000	0.000
78	A	77	ALA	0	0.035	0.011	22.257	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.995	0.986	21.801	0.239	0.239	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.820	-0.892	21.951	-0.362	-0.362	0.000	0.000	0.000	0.000
81	A	80	MET	0	-0.061	-0.038	17.972	-0.052	-0.052	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.058	0.027	17.463	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.874	-0.939	17.953	-0.526	-0.526	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.917	0.970	15.622	0.503	0.503	0.000	0.000	0.000	0.000
85	A	84	ILE	0	0.010	0.006	12.876	-0.092	-0.092	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.020	0.014	13.592	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.861	0.917	12.861	0.841	0.841	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.785	0.884	6.135	2.971	2.971	0.000	0.000	0.000	0.000
89	A	88	VAL	0	0.013	-0.006	10.725	-0.086	-0.086	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.819	0.927	12.190	0.587	0.587	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.842	-0.918	9.170	-1.320	-1.320	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.028	-0.026	7.348	0.028	0.028	0.000	0.000	0.000	0.000
93	A	92	GLY	0	0.011	0.018	11.479	0.088	0.088	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.013	-0.004	15.278	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.933	-0.965	18.665	-0.249	-0.249	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.051	0.041	14.972	0.058	0.058	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.701	-0.837	18.547	-0.272	-0.272	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.853	-0.921	19.262	-0.233	-0.233	0.000	0.000	0.000	0.000
99	A	98	VAL	0	0.022	-0.001	14.818	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.893	0.941	18.006	0.252	0.252	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.870	0.930	20.452	0.221	0.221	0.000	0.000	0.000	0.000
102	A	101	MET	0	-0.045	-0.016	18.511	0.025	0.025	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.029	0.020	16.514	0.009	0.009	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.881	-0.958	20.636	-0.242	-0.242	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.846	0.917	24.106	0.257	0.257	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.045	-0.012	18.362	0.005	0.005	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.008	-0.014	22.562	0.013	0.013	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.828	-0.900	25.156	-0.170	-0.170	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.857	-0.916	26.298	-0.170	-0.170	0.000	0.000	0.000	0.000
110	A	109	ILE	0	-0.011	0.000	23.207	0.011	0.011	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.798	0.881	27.844	0.185	0.185	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.921	0.964	30.658	0.176	0.176	0.000	0.000	0.000	0.000
113	A	112	MET	0	-0.051	-0.029	30.645	0.017	0.017	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.012	0.006	29.414	0.009	0.009	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.829	-0.911	33.281	-0.147	-0.147	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.919	0.969	35.813	0.123	0.123	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.024	0.002	35.345	0.008	0.008	0.000	0.000	0.000	0.000
118	A	117	ILE	0	0.020	0.017	36.431	0.007	0.007	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.942	0.974	39.333	0.104	0.104	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.826	0.884	40.505	0.093	0.093	0.000	0.000	0.000	0.000
121	A	120	VAL	0	0.035	0.022	39.852	0.005	0.005	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.917	0.958	42.667	0.087	0.087	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.848	-0.905	45.303	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	123	MET	0	-0.006	-0.022	43.856	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	LEU	0	0.030	0.026	44.889	0.004	0.004	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.848	-0.908	48.315	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.810	0.896	50.163	0.071	0.071	0.000	0.000	0.000	0.000
128	A	127	MET	0	0.019	0.018	49.557	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.005	0.006	52.020	0.002	0.002	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.931	0.963	54.351	0.056	0.056	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.795	-0.874	54.900	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	131	ILE	0	0.000	-0.007	53.639	0.002	0.002	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.793	0.877	57.637	0.046	0.046	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.875	0.928	59.606	0.046	0.046	0.000	0.000	0.000	0.000
135	A	134	MET	0	-0.103	-0.017	58.419	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.010	0.015	60.385	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.816	-0.891	63.573	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.098	-0.067	63.696	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.046	0.039	66.649	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.864	-0.919	61.761	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.788	-0.894	63.256	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	141	SER	0	0.045	-0.003	61.002	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.856	-0.899	59.163	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.845	0.894	58.391	0.034	0.034	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.023	0.005	57.726	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	145	LEU	0	-0.005	-0.008	55.333	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	146	LYS	1	0.898	0.953	53.865	0.042	0.042	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.838	0.901	53.076	0.044	0.044	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.016	-0.002	52.401	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.985	0.982	48.244	0.052	0.052	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.845	-0.915	48.225	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	151	MET	0	-0.067	-0.038	47.848	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.027	0.015	46.249	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.877	-0.945	42.193	-0.082	-0.082	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.859	0.922	42.875	0.055	0.055	0.000	0.000	0.000	0.000
156	A	155	ILE	0	-0.001	0.003	41.908	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	156	LEU	0	0.003	0.003	38.566	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.965	0.980	38.344	0.067	0.067	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.037	0.003	37.981	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	VAL	0	-0.019	-0.018	35.034	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	160	ILE	0	0.031	0.015	33.578	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.787	-0.877	33.006	-0.113	-0.113	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.028	-0.035	32.947	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	163	ALA	0	-0.003	0.000	30.122	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.884	-0.943	28.559	-0.137	-0.137	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.790	0.889	28.037	0.105	0.105	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.037	-0.012	25.876	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	167	LEU	0	0.008	0.006	23.356	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	168	LYS	1	0.875	0.928	23.241	0.128	0.128	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.901	0.939	23.766	0.197	0.197	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.005	-0.001	21.343	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.938	0.947	18.361	0.203	0.203	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.844	-0.910	18.832	-0.199	-0.199	0.000	0.000	0.000	0.000
174	A	173	MET	0	0.007	0.010	20.026	0.006	0.006	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.023	0.035	15.516	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.858	-0.911	15.306	-0.315	-0.315	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.819	0.878	15.751	0.265	0.265	0.000	0.000	0.000	0.000
178	A	177	ILE	0	0.018	0.004	14.199	0.010	0.010	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.004	0.001	8.742	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.902	0.960	11.595	0.198	0.198	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.838	0.897	13.535	0.280	0.280	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.007	-0.002	9.088	0.006	0.006	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.928	0.957	7.949	0.409	0.409	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.873	-0.927	10.249	-0.131	-0.131	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.055	-0.012	11.530	0.034	0.034	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.018	0.012	9.601	0.004	0.004	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.003	-0.007	10.596	0.038	0.038	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.004	0.011	11.047	0.056	0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)