FMO DATABASE

FMODB ID: 22R5R

Calculation Name: 2CXH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CXH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YC08

Base Structure: X-ray

Registration Date: 2023-03-13

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1891856.028112
FMO2-HF: Nuclear repulsion	1823948.054096
FMO2-HF: Total energy	-67907.974016
FMO2-MP2: Total energy	-68110.039328

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:13:GLY)

Summations of interaction energy for fragment #1(A:13: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.
-1.773	-0.932	6.586	-3.977	-3.448	-0.015

Interaction energy analysis for fragmet #1(A:13:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.004

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	15	ARG	1	0.859	0.937	3.555	-0.086	2.539	-0.016	-1.491	-1.117	0.004
4	A	16	ILE	0	0.017	0.000	5.667	-0.413	-0.413	0.000	0.000	0.000	0.000
5	A	17	LEU	0	0.001	0.016	8.717	0.309	0.309	0.000	0.000	0.000	0.000
6	A	18	VAL	0	0.016	0.008	10.519	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	19	THR	0	0.005	-0.021	14.159	0.104	0.104	0.000	0.000	0.000	0.000
8	A	20	THR	0	-0.035	-0.023	16.934	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.049	0.030	20.412	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	22	ARG	1	0.934	0.956	22.937	0.107	0.107	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.937	0.977	24.649	0.054	0.054	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.003	0.025	23.557	0.002	0.002	0.000	0.000	0.000	0.000
13	A	25	SER	0	0.046	-0.021	26.318	0.018	0.018	0.000	0.000	0.000	0.000
14	A	26	PRO	0	-0.001	-0.023	27.399	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	27	ARG	1	0.818	0.899	27.468	0.123	0.123	0.000	0.000	0.000	0.000
16	A	28	ILE	0	0.022	0.030	23.097	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	29	ARG	1	0.965	0.992	22.807	0.056	0.056	0.000	0.000	0.000	0.000
18	A	30	SER	0	-0.090	-0.038	22.712	0.001	0.001	0.000	0.000	0.000	0.000
19	A	31	PHE	0	0.076	0.023	21.831	0.002	0.002	0.000	0.000	0.000	0.000
20	A	32	VAL	0	0.052	0.038	17.648	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	33	LYS	1	0.909	0.958	18.621	0.040	0.040	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.779	-0.883	19.776	-0.157	-0.157	0.000	0.000	0.000	0.000
23	A	35	LEU	0	0.021	0.006	17.461	0.000	0.000	0.000	0.000	0.000	0.000
24	A	36	SER	0	-0.029	-0.034	15.105	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	37	ALA	0	-0.041	-0.001	15.344	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	38	THR	0	-0.023	-0.020	17.914	0.031	0.031	0.000	0.000	0.000	0.000
27	A	39	ILE	0	0.016	0.006	13.025	0.012	0.012	0.000	0.000	0.000	0.000
28	A	40	PRO	0	0.019	0.014	12.557	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.051	0.030	9.033	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.021	0.009	8.717	-0.120	-0.120	0.000	0.000	0.000	0.000
31	A	43	PHE	0	-0.015	-0.007	7.507	0.220	0.220	0.000	0.000	0.000	0.000
32	A	44	ARG	1	0.942	0.979	12.508	0.011	0.011	0.000	0.000	0.000	0.000
33	A	45	PHE	0	0.033	0.013	13.261	0.045	0.045	0.000	0.000	0.000	0.000
34	A	46	THR	0	-0.019	-0.018	15.460	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.825	0.927	18.188	0.199	0.199	0.000	0.000	0.000	0.000
36	A	48	GLY	0	0.044	0.014	19.534	0.012	0.012	0.000	0.000	0.000	0.000
37	A	49	HIS	0	-0.029	-0.035	22.185	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	50	TYR	0	0.085	0.061	17.526	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	51	SER	0	-0.037	-0.019	19.589	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	52	MET	0	-0.007	-0.020	16.019	0.024	0.024	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.811	-0.892	15.368	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	54	GLU	-1	-0.849	-0.937	14.798	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	55	LEU	0	-0.032	-0.025	13.748	0.039	0.039	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.064	0.039	10.871	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	57	ARG	1	0.910	0.952	9.771	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.886	-0.939	10.446	0.375	0.375	0.000	0.000	0.000	0.000
47	A	59	ALA	0	-0.025	-0.015	7.698	0.153	0.153	0.000	0.000	0.000	0.000
48	A	60	ILE	0	0.032	0.027	5.745	0.117	0.117	0.000	0.000	0.000	0.000
49	A	61	ILE	0	-0.015	0.007	5.884	0.955	0.955	0.000	0.000	0.000	0.000
50	A	62	ARG	1	0.762	0.885	6.791	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	63	GLY	0	0.058	0.025	2.753	0.089	0.189	0.420	-0.118	-0.401	0.002
52	A	64	ALA	0	-0.087	-0.044	2.249	-1.395	-3.590	6.183	-2.313	-1.674	-0.021
53	A	65	ASP	-1	-0.716	-0.837	3.723	-4.538	-4.227	-0.001	-0.055	-0.256	0.000
54	A	66	ARG	1	0.848	0.932	5.479	2.906	2.906	0.000	0.000	0.000	0.000
55	A	67	ILE	0	0.006	0.012	9.107	0.198	0.198	0.000	0.000	0.000	0.000
56	A	68	VAL	0	0.002	0.003	11.795	0.035	0.035	0.000	0.000	0.000	0.000
57	A	69	VAL	0	-0.026	-0.014	14.811	0.081	0.081	0.000	0.000	0.000	0.000
58	A	70	VAL	0	-0.034	-0.020	18.020	0.005	0.005	0.000	0.000	0.000	0.000
59	A	71	GLY	0	-0.009	-0.014	21.036	0.028	0.028	0.000	0.000	0.000	0.000
60	A	72	GLU	-1	-0.777	-0.877	24.274	-0.125	-0.125	0.000	0.000	0.000	0.000
61	A	73	ARG	1	0.901	0.945	27.771	0.159	0.159	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.954	0.965	31.119	0.116	0.116	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.085	0.057	31.381	0.006	0.006	0.000	0.000	0.000	0.000
64	A	76	ASN	0	-0.033	-0.015	29.985	0.000	0.000	0.000	0.000	0.000	0.000
65	A	77	PRO	0	0.033	0.002	24.861	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	78	GLY	0	-0.046	-0.027	26.497	0.005	0.005	0.000	0.000	0.000	0.000
67	A	79	ILE	0	-0.045	-0.019	23.396	0.002	0.002	0.000	0.000	0.000	0.000
68	A	80	ILE	0	0.034	0.026	18.669	0.013	0.013	0.000	0.000	0.000	0.000
69	A	81	ARG	1	0.902	0.966	19.431	0.282	0.282	0.000	0.000	0.000	0.000
70	A	82	VAL	0	0.023	0.008	13.595	0.010	0.010	0.000	0.000	0.000	0.000
71	A	83	TYR	0	-0.030	-0.027	13.324	0.101	0.101	0.000	0.000	0.000	0.000
72	A	84	ALA	0	0.049	0.033	10.156	-0.175	-0.175	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.071	-0.039	6.970	0.291	0.291	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.891	-0.942	6.927	-1.393	-1.393	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.040	0.018	8.843	0.186	0.186	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.065	-0.052	10.152	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	89	GLU	-1	-0.909	-0.935	12.466	-0.298	-0.298	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.921	0.946	13.826	0.175	0.175	0.000	0.000	0.000	0.000
79	A	91	PRO	0	0.012	0.022	12.331	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	92	ASP	-1	-0.802	-0.891	14.053	-0.419	-0.419	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.113	-0.079	14.910	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	94	ILE	0	0.077	0.033	12.527	0.041	0.041	0.000	0.000	0.000	0.000
83	A	95	VAL	0	0.046	0.023	16.636	0.042	0.042	0.000	0.000	0.000	0.000
84	A	96	SER	0	-0.095	-0.051	18.605	0.020	0.020	0.000	0.000	0.000	0.000
85	A	97	PHE	0	0.067	0.034	18.488	0.027	0.027	0.000	0.000	0.000	0.000
86	A	98	ILE	0	-0.034	-0.017	23.503	0.013	0.013	0.000	0.000	0.000	0.000
87	A	99	VAL	0	0.025	0.022	24.231	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.938	0.963	26.945	0.201	0.201	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.044	-0.030	29.324	0.018	0.018	0.000	0.000	0.000	0.000
90	A	102	VAL	0	-0.018	0.006	25.348	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	103	SER	0	0.006	0.021	28.557	0.016	0.016	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.018	-0.026	25.478	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	105	SER	0	0.011	0.001	25.500	0.016	0.016	0.000	0.000	0.000	0.000
94	A	106	ARG	1	0.911	0.930	24.596	0.117	0.117	0.000	0.000	0.000	0.000
95	A	107	GLU	-1	-0.798	-0.888	30.234	-0.109	-0.109	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.877	0.953	30.070	0.130	0.130	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.916	0.974	32.327	0.073	0.073	0.000	0.000	0.000	0.000
98	A	110	TRP	0	0.037	0.009	27.017	0.009	0.009	0.000	0.000	0.000	0.000
99	A	111	GLY	0	0.019	0.004	27.497	0.002	0.002	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.018	-0.019	21.683	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	113	PRO	0	0.029	0.026	19.417	0.020	0.020	0.000	0.000	0.000	0.000
102	A	114	SER	0	-0.026	-0.018	20.622	0.015	0.015	0.000	0.000	0.000	0.000
103	A	115	LEU	0	-0.039	-0.018	15.323	0.003	0.003	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.859	0.913	16.693	0.035	0.035	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.018	0.007	12.489	0.065	0.065	0.000	0.000	0.000	0.000
106	A	118	GLY	0	0.007	-0.002	10.635	0.036	0.036	0.000	0.000	0.000	0.000
107	A	119	GLU	-1	-0.777	-0.872	11.656	-0.209	-0.209	0.000	0.000	0.000	0.000
108	A	120	VAL	0	0.007	0.001	11.804	-0.108	-0.108	0.000	0.000	0.000	0.000
109	A	121	LEU	0	0.001	-0.007	13.564	0.092	0.092	0.000	0.000	0.000	0.000
110	A	122	VAL	0	0.022	0.021	15.516	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	123	ALA	0	-0.021	-0.003	18.466	0.030	0.030	0.000	0.000	0.000	0.000
112	A	124	ARG	1	0.940	0.968	20.559	0.229	0.229	0.000	0.000	0.000	0.000
113	A	125	PRO	0	-0.017	0.006	24.221	0.013	0.013	0.000	0.000	0.000	0.000
114	A	126	LEU	0	-0.003	-0.021	26.900	0.010	0.010	0.000	0.000	0.000	0.000
115	A	127	ASP	-1	-0.746	-0.815	30.340	-0.188	-0.188	0.000	0.000	0.000	0.000
116	A	128	SER	0	0.003	-0.018	30.567	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.014	0.019	32.363	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	VAL	0	0.017	0.001	28.652	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	131	ALA	0	0.008	-0.009	27.503	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	132	VAL	0	0.022	0.014	25.860	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	133	GLU	-1	-0.787	-0.882	24.767	-0.295	-0.295	0.000	0.000	0.000	0.000
122	A	134	PHE	0	-0.066	-0.052	23.332	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	135	ALA	0	-0.006	-0.002	21.515	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	136	ASP	-1	-0.856	-0.923	19.974	-0.470	-0.470	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.040	-0.029	18.807	-0.074	-0.074	0.000	0.000	0.000	0.000
126	A	138	PHE	0	-0.041	-0.033	17.280	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	139	VAL	0	-0.022	0.013	15.328	-0.101	-0.101	0.000	0.000	0.000	0.000
128	A	140	ILE	0	0.006	0.015	13.779	-0.172	-0.172	0.000	0.000	0.000	0.000
129	A	141	ALA	0	-0.030	-0.031	12.928	-0.200	-0.200	0.000	0.000	0.000	0.000
130	A	142	PHE	0	-0.060	-0.062	11.953	-0.079	-0.079	0.000	0.000	0.000	0.000
131	A	143	HIS	0	-0.020	-0.012	6.944	0.426	0.426	0.000	0.000	0.000	0.000
132	A	144	ALA	0	-0.056	-0.013	11.483	0.086	0.086	0.000	0.000	0.000	0.000
133	A	145	ARG	1	0.984	0.981	12.701	0.545	0.545	0.000	0.000	0.000	0.000
134	A	146	LEU	0	0.061	0.024	16.613	0.041	0.041	0.000	0.000	0.000	0.000
135	A	147	LYS	1	0.932	0.971	19.536	0.323	0.323	0.000	0.000	0.000	0.000
136	A	148	PRO	0	-0.009	-0.013	19.097	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	149	PRO	0	-0.066	-0.035	16.669	0.007	0.007	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.854	-0.923	19.165	-0.162	-0.162	0.000	0.000	0.000	0.000
139	A	151	ALA	0	-0.034	-0.010	20.464	0.019	0.019	0.000	0.000	0.000	0.000
140	A	152	ALA	0	-0.037	-0.012	16.090	0.011	0.011	0.000	0.000	0.000	0.000
141	A	153	GLY	0	0.060	0.036	17.669	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	154	TYR	0	-0.003	-0.032	16.782	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	155	VAL	0	-0.032	0.008	17.352	0.041	0.041	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.889	-0.959	18.668	-0.285	-0.285	0.000	0.000	0.000	0.000
145	A	157	ALA	0	-0.015	-0.007	20.066	0.022	0.022	0.000	0.000	0.000	0.000
146	A	158	VAL	0	-0.023	-0.015	21.903	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	159	ILE	0	-0.024	-0.019	22.123	0.005	0.005	0.000	0.000	0.000	0.000
148	A	160	GLU	-1	-0.875	-0.937	26.578	-0.161	-0.161	0.000	0.000	0.000	0.000
149	A	161	SER	0	-0.062	-0.082	30.272	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.071	-0.032	32.011	0.011	0.011	0.000	0.000	0.000	0.000
151	A	163	ASP	-1	-0.789	-0.894	33.835	-0.162	-0.162	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.029	0.006	33.675	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.866	0.933	30.750	0.200	0.200	0.000	0.000	0.000	0.000
154	A	166	THR	0	-0.043	-0.036	30.229	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	167	VAL	0	0.046	0.045	26.111	0.006	0.006	0.000	0.000	0.000	0.000
156	A	168	ALA	0	0.017	0.000	28.965	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	VAL	0	-0.012	-0.007	22.608	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	170	THR	0	-0.019	-0.018	26.049	0.019	0.019	0.000	0.000	0.000	0.000
159	A	171	PHE	0	0.015	0.010	19.035	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	172	ARG	1	0.939	0.965	23.015	0.195	0.195	0.000	0.000	0.000	0.000
161	A	173	TYR	0	0.011	0.000	19.748	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	174	GLY	0	0.024	0.020	23.399	0.015	0.015	0.000	0.000	0.000	0.000
163	A	175	GLY	0	0.010	0.013	25.621	0.011	0.011	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.010	-0.003	27.154	0.011	0.011	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.054	-0.011	26.590	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	178	VAL	0	0.010	0.000	22.470	0.014	0.014	0.000	0.000	0.000	0.000
167	A	179	GLY	0	0.039	0.016	22.926	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	180	PRO	0	-0.066	-0.014	22.097	0.017	0.017	0.000	0.000	0.000	0.000
169	A	181	MET	0	-0.001	0.005	24.650	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.023	-0.026	21.942	0.011	0.011	0.000	0.000	0.000	0.000
171	A	183	ARG	1	1.010	1.030	26.681	0.163	0.163	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.036	-0.029	22.868	0.003	0.003	0.000	0.000	0.000	0.000
173	A	185	GLY	0	0.035	0.020	27.141	0.012	0.012	0.000	0.000	0.000	0.000
174	A	186	LYS	1	0.850	0.915	26.913	0.246	0.246	0.000	0.000	0.000	0.000
175	A	187	PRO	0	-0.079	-0.039	24.682	0.023	0.023	0.000	0.000	0.000	0.000
176	A	188	ALA	0	-0.002	-0.001	27.936	0.004	0.004	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.846	-0.935	24.390	-0.302	-0.302	0.000	0.000	0.000	0.000
178	A	190	MET	0	-0.094	-0.034	22.562	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	191	VAL	0	0.045	0.007	19.166	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	192	LYS	1	0.883	0.990	19.103	0.421	0.421	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:GLY)