FMO DATABASE

FMODB ID: 8NN7Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1692304.09079
FMO2-HF: Nuclear repulsion	1624958.717562
FMO2-HF: Total energy	-67345.373228
FMO2-MP2: Total energy	-67544.4216

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.
-25.028	-15.161	4.189	-5.859	-8.197	0.047

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 : 0.015 / q_NPA : -0.009

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	0.988	0.995	2.559	-6.253	-1.154	1.002	-2.886	-3.215	0.023
4	A	14	SER	0	-0.033	-0.018	2.365	-5.791	-3.567	1.743	-1.629	-2.338	0.010
5	A	15	ARG	1	1.005	1.016	3.904	-3.540	-3.194	0.004	-0.098	-0.252	0.000
6	A	16	VAL	0	0.040	0.015	6.103	-0.641	-0.641	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.067	0.043	7.332	-0.432	-0.432	0.000	0.000	0.000	0.000
8	A	18	ILE	0	0.013	0.016	6.746	-0.385	-0.385	0.000	0.000	0.000	0.000
9	A	19	VAL	0	-0.009	0.010	9.931	-0.282	-0.282	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.926	-0.973	11.681	0.584	0.584	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.023	-0.010	12.483	-0.157	-0.157	0.000	0.000	0.000	0.000
12	A	22	THR	0	-0.025	-0.039	13.572	-0.132	-0.132	0.000	0.000	0.000	0.000
13	A	23	ARG	1	0.812	0.881	15.899	-0.667	-0.667	0.000	0.000	0.000	0.000
14	A	24	ALA	0	-0.001	-0.002	17.286	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.029	-0.020	16.686	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.036	0.028	19.674	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.080	-0.024	21.861	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.818	-0.894	21.766	0.277	0.277	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.930	0.965	23.486	-0.241	-0.241	0.000	0.000	0.000	0.000
20	A	30	GLY	0	-0.040	0.000	24.773	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	31	PHE	0	0.023	-0.004	23.910	0.018	0.018	0.000	0.000	0.000	0.000
22	A	32	ASP	-1	-0.850	-0.924	24.667	0.240	0.240	0.000	0.000	0.000	0.000
23	A	33	GLY	0	-0.030	-0.002	24.573	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.015	0.018	18.333	0.015	0.015	0.000	0.000	0.000	0.000
25	A	35	SER	0	0.030	0.015	20.198	0.022	0.022	0.000	0.000	0.000	0.000
26	A	36	ILE	0	0.075	0.024	14.025	0.020	0.020	0.000	0.000	0.000	0.000
27	A	37	GLU	-1	-0.782	-0.867	15.437	0.466	0.466	0.000	0.000	0.000	0.000
28	A	38	ALA	0	-0.008	-0.001	16.680	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	39	VAL	0	0.029	0.015	12.579	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	40	ALA	0	-0.014	-0.010	11.838	0.082	0.082	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.012	0.000	12.285	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	42	LYS	1	0.803	0.900	14.547	-0.417	-0.417	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.014	-0.006	9.192	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	44	GLY	0	-0.011	0.007	9.574	0.007	0.007	0.000	0.000	0.000	0.000
35	A	45	VAL	0	-0.074	-0.029	6.385	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.058	0.024	8.898	-0.139	-0.139	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.868	0.890	9.786	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	48	GLN	0	0.041	0.010	10.576	0.085	0.085	0.000	0.000	0.000	0.000
39	A	49	THR	0	-0.038	-0.017	4.749	-0.031	0.043	-0.001	-0.003	-0.070	0.000
40	A	50	ILE	0	0.014	0.007	7.338	0.691	0.691	0.000	0.000	0.000	0.000
41	A	51	TYR	0	0.010	0.006	9.548	0.035	0.035	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.845	0.952	2.858	-8.732	-7.624	0.698	-0.615	-1.191	0.006
43	A	53	TRP	0	-0.053	-0.050	2.705	-0.386	0.630	0.743	-0.628	-1.131	0.008
44	A	54	TRP	0	-0.031	-0.026	9.104	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	55	PRO	0	0.022	0.021	13.454	0.038	0.038	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.005	-0.028	16.213	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.872	0.934	16.768	-0.367	-0.367	0.000	0.000	0.000	0.000
48	A	58	HIS	0	0.039	0.012	18.105	0.027	0.027	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.036	0.028	17.409	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.023	-0.010	12.659	0.010	0.010	0.000	0.000	0.000	0.000
51	A	61	VAL	0	-0.021	-0.024	15.998	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.004	-0.006	18.898	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.866	-0.921	15.382	0.801	0.801	0.000	0.000	0.000	0.000
54	A	64	VAL	0	-0.006	-0.007	15.526	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	65	LEU	0	-0.036	-0.036	17.995	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	66	LEU	0	0.016	0.007	20.638	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.892	-0.921	15.576	0.740	0.740	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.835	-0.898	20.586	0.361	0.361	0.000	0.000	0.000	0.000
59	A	69	ALA	0	0.007	0.003	23.725	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.880	-0.932	26.445	0.241	0.241	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.802	0.882	24.601	-0.303	-0.303	0.000	0.000	0.000	0.000
62	A	72	ILE	0	-0.095	-0.035	25.021	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	73	LEU	0	-0.027	0.008	29.418	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.037	-0.027	32.212	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.965	0.970	34.091	-0.153	-0.153	0.000	0.000	0.000	0.000
66	A	76	MET	0	-0.008	0.017	38.772	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.062	-0.022	42.236	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	78	LYS	1	0.847	0.890	44.146	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	79	THR	0	-0.053	-0.047	47.763	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	80	ASP	-1	-0.901	-0.949	51.356	0.066	0.066	0.000	0.000	0.000	0.000
71	A	81	ASP	-1	-0.818	-0.909	53.243	0.072	0.072	0.000	0.000	0.000	0.000
72	A	82	VAL	0	0.066	0.030	49.961	0.004	0.004	0.000	0.000	0.000	0.000
73	A	83	THR	0	-0.031	-0.019	50.383	0.005	0.005	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.042	-0.022	50.856	0.004	0.004	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.746	-0.834	47.447	0.092	0.092	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.052	0.010	45.938	0.007	0.007	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.026	-0.011	46.051	0.005	0.005	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.029	-0.010	46.092	0.005	0.005	0.000	0.000	0.000	0.000
79	A	89	TRP	0	0.029	0.007	38.512	0.004	0.004	0.000	0.000	0.000	0.000
80	A	90	ALA	0	0.023	0.013	41.625	0.008	0.008	0.000	0.000	0.000	0.000
81	A	91	GLY	0	0.010	-0.001	42.360	0.005	0.005	0.000	0.000	0.000	0.000
82	A	92	THR	0	-0.047	-0.042	39.196	0.002	0.002	0.000	0.000	0.000	0.000
83	A	93	LEU	0	0.013	0.026	35.704	0.008	0.008	0.000	0.000	0.000	0.000
84	A	94	ALA	0	0.028	0.003	37.842	0.008	0.008	0.000	0.000	0.000	0.000
85	A	95	ALA	0	-0.039	-0.006	39.299	0.004	0.004	0.000	0.000	0.000	0.000
86	A	96	ALA	0	0.009	0.007	34.859	0.004	0.004	0.000	0.000	0.000	0.000
87	A	97	LEU	0	0.006	-0.005	33.165	0.013	0.013	0.000	0.000	0.000	0.000
88	A	98	THR	0	0.000	0.002	35.357	0.004	0.004	0.000	0.000	0.000	0.000
89	A	99	THR	0	0.015	0.030	34.017	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.871	0.902	31.191	-0.175	-0.175	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.888	0.931	25.154	-0.260	-0.260	0.000	0.000	0.000	0.000
92	A	102	GLY	0	0.048	0.032	29.553	0.018	0.018	0.000	0.000	0.000	0.000
93	A	103	HIS	0	0.056	0.039	31.356	0.010	0.010	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.031	-0.021	28.127	0.007	0.007	0.000	0.000	0.000	0.000
95	A	105	MET	0	0.004	0.022	25.967	0.019	0.019	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.027	0.021	27.448	0.018	0.018	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.907	0.947	29.504	-0.206	-0.206	0.000	0.000	0.000	0.000
98	A	108	THR	0	-0.044	-0.029	22.863	0.014	0.014	0.000	0.000	0.000	0.000
99	A	109	LEU	0	0.035	0.025	24.153	0.025	0.025	0.000	0.000	0.000	0.000
100	A	110	MET	0	-0.003	0.019	26.126	0.010	0.010	0.000	0.000	0.000	0.000
101	A	111	ALA	0	-0.010	-0.016	25.833	0.001	0.001	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.008	-0.005	22.174	0.009	0.009	0.000	0.000	0.000	0.000
103	A	113	SER	0	-0.041	-0.041	23.843	0.009	0.009	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.042	-0.018	26.343	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	115	GLU	-1	-0.877	-0.908	21.546	0.482	0.482	0.000	0.000	0.000	0.000
106	A	116	HIS	0	-0.014	-0.010	21.697	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.876	-0.926	24.857	0.234	0.234	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.860	-0.937	23.219	0.331	0.331	0.000	0.000	0.000	0.000
109	A	119	THR	0	-0.091	-0.061	21.373	0.024	0.024	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.041	0.019	23.495	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.031	-0.006	27.020	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	122	ARG	1	0.934	0.982	18.906	-0.545	-0.545	0.000	0.000	0.000	0.000
113	A	123	LEU	0	0.009	-0.003	22.567	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	124	ARG	1	0.953	0.979	26.063	-0.212	-0.212	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.840	-0.887	27.510	0.207	0.207	0.000	0.000	0.000	0.000
116	A	126	GLY	0	0.012	0.010	26.522	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	127	PHE	0	-0.002	-0.030	24.463	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.059	-0.023	29.750	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.839	0.871	31.130	-0.207	-0.207	0.000	0.000	0.000	0.000
120	A	130	PRO	0	0.056	0.032	31.391	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	131	LEU	0	-0.042	-0.005	34.055	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	132	ILE	0	0.012	-0.001	36.661	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.810	-0.892	36.586	0.145	0.145	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.022	0.002	37.875	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.047	-0.027	40.367	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.874	0.918	39.688	-0.137	-0.137	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.906	-0.961	41.764	0.112	0.112	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.684	0.825	44.512	-0.091	-0.091	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.004	-0.008	46.523	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	140	ARG	1	0.885	0.937	46.711	-0.092	-0.092	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.820	-0.886	47.790	0.089	0.089	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.910	-0.939	50.293	0.072	0.072	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.963	-0.973	52.690	0.066	0.066	0.000	0.000	0.000	0.000
134	A	144	ILE	0	-0.035	0.005	51.115	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ASP	-1	-0.790	-0.876	51.375	0.083	0.083	0.000	0.000	0.000	0.000
136	A	146	ALA	0	0.003	-0.031	47.370	0.003	0.003	0.000	0.000	0.000	0.000
137	A	147	ASP	-1	-0.888	-0.934	47.517	0.096	0.096	0.000	0.000	0.000	0.000
138	A	148	HIS	0	-0.062	-0.065	48.790	0.003	0.003	0.000	0.000	0.000	0.000
139	A	149	ALA	0	-0.008	0.003	47.110	0.003	0.003	0.000	0.000	0.000	0.000
140	A	150	GLN	0	-0.052	-0.041	40.918	0.005	0.005	0.000	0.000	0.000	0.000
141	A	151	ALA	0	0.035	0.025	44.595	0.005	0.005	0.000	0.000	0.000	0.000
142	A	152	ALA	0	-0.005	0.000	46.764	0.002	0.002	0.000	0.000	0.000	0.000
143	A	153	ALA	0	0.000	-0.010	42.263	0.003	0.003	0.000	0.000	0.000	0.000
144	A	154	ASP	-1	-0.878	-0.934	41.713	0.138	0.138	0.000	0.000	0.000	0.000
145	A	155	ALA	0	-0.026	-0.005	42.543	0.004	0.004	0.000	0.000	0.000	0.000
146	A	156	LEU	0	-0.019	-0.003	43.759	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	LEU	0	-0.003	-0.004	36.198	0.004	0.004	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.015	0.006	39.889	0.006	0.006	0.000	0.000	0.000	0.000
149	A	159	ALA	0	-0.026	-0.016	41.092	0.002	0.002	0.000	0.000	0.000	0.000
150	A	160	VAL	0	-0.015	-0.007	38.736	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	VAL	0	0.019	0.002	35.112	0.005	0.005	0.000	0.000	0.000	0.000
152	A	162	ASN	0	0.022	0.013	37.493	0.010	0.010	0.000	0.000	0.000	0.000
153	A	163	ALA	0	0.014	0.024	39.506	0.000	0.000	0.000	0.000	0.000	0.000
154	A	164	VAL	0	-0.014	-0.007	35.735	0.000	0.000	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.052	-0.036	32.800	0.006	0.006	0.000	0.000	0.000	0.000
156	A	166	SER	0	-0.063	-0.023	36.521	0.001	0.001	0.000	0.000	0.000	0.000
157	A	167	GLU	-1	-0.815	-0.885	39.753	0.114	0.114	0.000	0.000	0.000	0.000
158	A	168	GLY	0	-0.019	0.005	37.492	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.794	0.855	35.503	-0.151	-0.151	0.000	0.000	0.000	0.000
160	A	170	SER	0	0.014	0.022	39.208	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	171	TYR	0	0.013	0.020	41.180	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	172	SER	0	0.030	0.004	42.620	0.002	0.002	0.000	0.000	0.000	0.000
163	A	173	ARG	1	0.901	0.951	43.122	-0.108	-0.108	0.000	0.000	0.000	0.000
164	A	174	GLN	0	0.057	0.017	45.148	0.002	0.002	0.000	0.000	0.000	0.000
165	A	175	ARG	1	0.843	0.900	45.870	-0.112	-0.112	0.000	0.000	0.000	0.000
166	A	176	ALA	0	0.050	0.045	43.979	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.832	-0.914	45.923	0.093	0.093	0.000	0.000	0.000	0.000
168	A	178	THR	0	-0.049	-0.033	48.481	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.022	-0.026	47.257	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	180	ALA	0	0.011	0.007	47.299	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	181	ARG	1	0.907	0.940	48.962	-0.086	-0.086	0.000	0.000	0.000	0.000
172	A	182	ILE	0	-0.031	-0.010	52.406	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	183	ILE	0	0.002	0.004	47.469	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	184	VAL	0	0.034	0.019	50.351	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.058	-0.030	52.740	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	186	GLY	0	-0.038	-0.022	54.865	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	187	LEU	0	-0.002	0.002	50.638	0.000	0.000	0.000	0.000	0.000	0.000
178	A	188	ARG	1	0.899	0.960	55.342	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	189	PRO	0	0.020	0.028	57.639	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)