FMO DATABASE

FMODB ID: N228Q

Calculation Name: 4JKZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JKZ

Chain ID: A

ChEMBL ID:

UniProt ID: A0R6I8

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1699646.147037
FMO2-HF: Nuclear repulsion	1632300.295775
FMO2-HF: Total energy	-67345.851262
FMO2-MP2: Total energy	-67544.803312

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:11:SER)

Summations of interaction energy for fragment #1(A:11:SER)

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.
-21.005	-17.214	6.241	-3.981	-6.049	0.024

Interaction energy analysis for fragmet #1(A:11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.001

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	13	LYS	1	1.011	0.989	3.187	0.033	2.059	0.051	-0.914	-1.163	0.001
4	A	14	SER	0	-0.025	-0.004	2.426	-4.741	-2.686	0.964	-1.227	-1.791	0.006
5	A	15	ARG	1	0.994	1.013	4.192	-2.730	-2.449	0.001	-0.080	-0.202	0.000
6	A	16	VAL	0	0.003	0.007	6.770	-0.505	-0.505	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.081	0.043	7.592	-0.296	-0.296	0.000	0.000	0.000	0.000
8	A	18	ILE	0	0.001	0.006	6.829	-0.308	-0.308	0.000	0.000	0.000	0.000
9	A	19	VAL	0	-0.009	0.012	10.067	-0.247	-0.247	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.921	-0.964	11.481	0.452	0.452	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.006	-0.003	12.826	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	22	THR	0	-0.012	-0.029	13.736	-0.111	-0.111	0.000	0.000	0.000	0.000
13	A	23	ARG	1	0.797	0.873	16.122	-0.572	-0.572	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.013	0.004	17.487	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.031	-0.022	17.103	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.037	0.028	19.912	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.063	-0.020	22.041	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.821	-0.878	21.801	0.238	0.238	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.913	0.946	23.821	-0.229	-0.229	0.000	0.000	0.000	0.000
20	A	30	GLY	0	-0.009	0.014	25.357	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	31	PHE	0	0.044	0.002	23.968	0.022	0.022	0.000	0.000	0.000	0.000
22	A	32	ASP	-1	-0.835	-0.900	24.826	0.229	0.229	0.000	0.000	0.000	0.000
23	A	33	GLY	0	-0.011	0.000	24.335	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	34	LEU	0	-0.038	0.009	18.877	0.016	0.016	0.000	0.000	0.000	0.000
25	A	35	SER	0	0.036	0.018	20.444	0.033	0.033	0.000	0.000	0.000	0.000
26	A	36	ILE	0	0.067	0.018	14.060	0.012	0.012	0.000	0.000	0.000	0.000
27	A	37	GLU	-1	-0.791	-0.875	15.494	0.537	0.537	0.000	0.000	0.000	0.000
28	A	38	ALA	0	-0.005	0.006	16.666	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	39	VAL	0	0.011	0.007	12.448	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	40	ALA	0	-0.010	-0.006	11.801	0.069	0.069	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.007	-0.001	12.202	0.001	0.001	0.000	0.000	0.000	0.000
32	A	42	LYS	1	0.779	0.882	14.300	-0.384	-0.384	0.000	0.000	0.000	0.000
33	A	43	ALA	0	0.003	0.000	9.279	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	44	GLY	0	-0.020	0.012	9.370	0.047	0.047	0.000	0.000	0.000	0.000
35	A	45	VAL	0	-0.065	-0.035	6.326	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.042	0.017	9.049	-0.133	-0.133	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.854	0.887	9.587	-0.199	-0.199	0.000	0.000	0.000	0.000
38	A	48	GLN	0	0.043	0.014	10.167	0.091	0.091	0.000	0.000	0.000	0.000
39	A	49	THR	0	-0.024	-0.011	4.631	0.147	0.233	-0.001	-0.006	-0.078	0.000
40	A	50	ILE	0	0.012	0.010	7.164	0.592	0.592	0.000	0.000	0.000	0.000
41	A	51	TYR	0	0.007	-0.005	9.748	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.842	0.941	2.217	-13.504	-15.044	5.131	-1.405	-2.185	0.014
43	A	53	TRP	0	-0.044	-0.032	3.129	-0.093	0.790	0.095	-0.349	-0.630	0.003
44	A	54	TRP	0	-0.013	-0.019	9.502	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	55	PRO	0	0.012	0.012	13.783	0.058	0.058	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.026	-0.053	16.328	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.840	0.911	17.024	-0.360	-0.360	0.000	0.000	0.000	0.000
48	A	58	HIS	0	0.020	0.011	18.388	0.009	0.009	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.038	0.024	17.932	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.021	-0.006	13.023	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	61	VAL	0	-0.019	-0.017	16.366	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.011	-0.002	19.144	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.855	-0.910	15.996	0.685	0.685	0.000	0.000	0.000	0.000
54	A	64	VAL	0	-0.008	-0.015	15.524	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	65	LEU	0	-0.022	-0.029	18.082	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.002	0.005	20.877	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.857	-0.918	15.448	0.668	0.668	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.820	-0.885	20.528	0.312	0.312	0.000	0.000	0.000	0.000
59	A	69	ALA	0	0.039	0.019	23.560	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.878	-0.937	26.461	0.202	0.202	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.760	0.859	24.481	-0.261	-0.261	0.000	0.000	0.000	0.000
62	A	72	ILE	0	-0.080	-0.032	25.393	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	73	LEU	0	-0.002	0.015	29.910	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.020	0.001	32.567	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.917	0.937	34.018	-0.131	-0.131	0.000	0.000	0.000	0.000
66	A	76	MET	0	0.003	0.017	38.831	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.053	-0.023	42.305	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	78	LYS	1	0.829	0.882	44.838	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	79	THR	0	-0.074	-0.058	48.142	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	80	ASP	-1	-0.883	-0.943	51.767	0.057	0.057	0.000	0.000	0.000	0.000
71	A	81	ASP	-1	-0.798	-0.883	53.827	0.065	0.065	0.000	0.000	0.000	0.000
72	A	82	VAL	0	0.058	0.030	50.077	0.003	0.003	0.000	0.000	0.000	0.000
73	A	83	THR	0	-0.074	-0.059	50.544	0.004	0.004	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.027	-0.017	50.988	0.004	0.004	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.753	-0.831	47.583	0.080	0.080	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.059	0.011	46.119	0.006	0.006	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.020	-0.006	46.042	0.005	0.005	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.023	-0.005	46.313	0.005	0.005	0.000	0.000	0.000	0.000
79	A	89	TRP	0	0.043	0.029	38.548	0.003	0.003	0.000	0.000	0.000	0.000
80	A	90	ALA	0	0.031	0.022	41.796	0.007	0.007	0.000	0.000	0.000	0.000
81	A	91	GLY	0	0.007	-0.011	42.321	0.005	0.005	0.000	0.000	0.000	0.000
82	A	92	THR	0	-0.044	-0.043	39.394	0.001	0.001	0.000	0.000	0.000	0.000
83	A	93	LEU	0	0.003	0.015	35.708	0.007	0.007	0.000	0.000	0.000	0.000
84	A	94	ALA	0	0.025	0.004	37.860	0.008	0.008	0.000	0.000	0.000	0.000
85	A	95	ALA	0	-0.021	0.014	39.549	0.003	0.003	0.000	0.000	0.000	0.000
86	A	96	ALA	0	0.020	0.010	34.928	0.004	0.004	0.000	0.000	0.000	0.000
87	A	97	LEU	0	-0.005	0.000	33.333	0.010	0.010	0.000	0.000	0.000	0.000
88	A	98	THR	0	0.000	-0.004	35.633	0.003	0.003	0.000	0.000	0.000	0.000
89	A	99	THR	0	-0.018	-0.005	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.838	0.874	31.162	-0.171	-0.171	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.873	0.923	25.541	-0.232	-0.232	0.000	0.000	0.000	0.000
92	A	102	GLY	0	0.062	0.036	29.665	0.017	0.017	0.000	0.000	0.000	0.000
93	A	103	HIS	0	0.042	0.043	31.580	0.010	0.010	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.026	-0.021	28.313	0.007	0.007	0.000	0.000	0.000	0.000
95	A	105	MET	0	-0.002	0.024	26.065	0.019	0.019	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.022	0.014	27.664	0.018	0.018	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.909	0.949	29.810	-0.202	-0.202	0.000	0.000	0.000	0.000
98	A	108	THR	0	-0.030	-0.014	23.066	0.016	0.016	0.000	0.000	0.000	0.000
99	A	109	LEU	0	0.027	0.010	24.507	0.027	0.027	0.000	0.000	0.000	0.000
100	A	110	MET	0	0.006	0.022	26.369	0.009	0.009	0.000	0.000	0.000	0.000
101	A	111	ALA	0	-0.006	-0.009	25.721	0.002	0.002	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.004	-0.007	22.372	0.011	0.011	0.000	0.000	0.000	0.000
103	A	113	SER	0	-0.042	-0.042	23.874	0.011	0.011	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.027	-0.018	26.638	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	115	GLU	-1	-0.811	-0.870	21.581	0.494	0.494	0.000	0.000	0.000	0.000
106	A	116	HIS	0	0.001	0.000	21.394	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.843	-0.901	24.901	0.239	0.239	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.868	-0.937	22.892	0.335	0.335	0.000	0.000	0.000	0.000
109	A	119	THR	0	-0.110	-0.064	21.773	0.040	0.040	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.030	0.010	23.741	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.016	-0.004	27.303	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	122	ARG	1	0.863	0.932	19.035	-0.518	-0.518	0.000	0.000	0.000	0.000
113	A	123	LEU	0	0.013	0.006	23.087	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	124	ARG	1	0.955	0.973	26.561	-0.199	-0.199	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.832	-0.885	27.976	0.179	0.179	0.000	0.000	0.000	0.000
116	A	126	GLY	0	0.008	-0.002	26.662	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	127	PHE	0	-0.030	-0.030	24.913	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.058	-0.015	30.199	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.852	0.882	31.802	-0.178	-0.178	0.000	0.000	0.000	0.000
120	A	130	PRO	0	0.047	0.019	31.531	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	131	LEU	0	-0.053	-0.007	33.972	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	132	ILE	0	0.020	0.009	36.855	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.783	-0.882	37.200	0.127	0.127	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.052	-0.029	38.071	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.041	-0.016	40.652	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.770	0.854	40.119	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.791	-0.895	42.053	0.099	0.099	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.664	0.820	44.750	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.011	-0.014	46.579	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	140	ARG	1	0.843	0.911	46.958	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.803	-0.863	48.394	0.076	0.076	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.883	-0.931	50.781	0.064	0.064	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.931	-0.956	53.066	0.062	0.062	0.000	0.000	0.000	0.000
134	A	144	ILE	0	-0.010	0.017	51.383	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ASP	-1	-0.797	-0.878	51.516	0.077	0.077	0.000	0.000	0.000	0.000
136	A	146	ALA	0	0.016	-0.020	47.483	0.003	0.003	0.000	0.000	0.000	0.000
137	A	147	ASP	-1	-0.898	-0.933	47.544	0.090	0.090	0.000	0.000	0.000	0.000
138	A	148	HIS	0	-0.065	-0.066	48.623	0.004	0.004	0.000	0.000	0.000	0.000
139	A	149	ALA	0	-0.010	0.005	47.500	0.003	0.003	0.000	0.000	0.000	0.000
140	A	150	GLN	0	-0.046	-0.043	41.033	0.004	0.004	0.000	0.000	0.000	0.000
141	A	151	ALA	0	0.026	0.012	44.614	0.005	0.005	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.004	0.002	46.558	0.002	0.002	0.000	0.000	0.000	0.000
143	A	153	ALA	0	-0.002	-0.005	42.207	0.002	0.002	0.000	0.000	0.000	0.000
144	A	154	ASP	-1	-0.877	-0.935	41.162	0.133	0.133	0.000	0.000	0.000	0.000
145	A	155	ALA	0	-0.037	-0.012	42.493	0.005	0.005	0.000	0.000	0.000	0.000
146	A	156	LEU	0	-0.019	-0.004	43.820	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	LEU	0	0.002	-0.002	36.248	0.004	0.004	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.019	0.010	39.919	0.007	0.007	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.000	-0.005	41.211	0.003	0.003	0.000	0.000	0.000	0.000
150	A	160	VAL	0	-0.034	0.002	38.800	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	161	VAL	0	0.010	-0.007	35.214	0.005	0.005	0.000	0.000	0.000	0.000
152	A	162	ASN	0	0.027	0.014	37.458	0.010	0.010	0.000	0.000	0.000	0.000
153	A	163	ALA	0	0.023	0.031	39.550	0.001	0.001	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.010	-0.010	35.507	0.002	0.002	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.029	-0.033	32.799	0.009	0.009	0.000	0.000	0.000	0.000
156	A	166	SER	0	-0.046	-0.017	36.536	0.002	0.002	0.000	0.000	0.000	0.000
157	A	167	GLU	-1	-0.804	-0.844	39.845	0.111	0.111	0.000	0.000	0.000	0.000
158	A	168	GLY	0	-0.027	-0.007	37.724	0.000	0.000	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.802	0.865	36.095	-0.141	-0.141	0.000	0.000	0.000	0.000
160	A	170	SER	0	-0.009	-0.009	39.727	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	171	TYR	0	-0.014	-0.011	41.342	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	172	SER	0	0.011	-0.016	43.124	0.000	0.000	0.000	0.000	0.000	0.000
163	A	173	ARG	1	0.878	0.944	43.636	-0.097	-0.097	0.000	0.000	0.000	0.000
164	A	174	GLN	0	0.077	0.032	45.521	0.002	0.002	0.000	0.000	0.000	0.000
165	A	175	ARG	1	0.815	0.896	45.695	-0.109	-0.109	0.000	0.000	0.000	0.000
166	A	176	ALA	0	0.063	0.049	44.003	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.830	-0.901	45.954	0.083	0.083	0.000	0.000	0.000	0.000
168	A	178	THR	0	-0.044	-0.034	48.686	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.011	-0.017	47.211	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	180	ALA	0	0.006	0.004	47.267	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	181	ARG	1	0.902	0.930	48.999	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	182	ILE	0	-0.032	-0.011	52.534	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	183	ILE	0	0.000	0.002	47.588	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	184	VAL	0	0.028	0.012	50.693	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.067	-0.038	53.105	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	186	GLY	0	-0.027	-0.016	55.120	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	187	LEU	0	0.003	0.007	50.767	0.000	0.000	0.000	0.000	0.000	0.000
178	A	188	ARG	1	0.899	0.965	55.471	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	189	PRO	0	0.013	0.019	57.610	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:SER)