FMO DATABASE

FMODB ID: GYYR1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1691017.730975
FMO2-HF: Nuclear repulsion	1623673.315737
FMO2-HF: Total energy	-67344.415238
FMO2-MP2: Total energy	-67543.45884

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.
-14.691	-5.912	3.343	-5.162	-6.958	0.03

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 : -0.009 / q_NPA : -0.031

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	1.014	1.006	2.942	-9.255	-5.008	0.254	-2.143	-2.358	0.010
4	A	14	SER	0	-0.013	-0.015	2.043	-4.926	-2.701	2.257	-1.940	-2.541	0.019
5	A	15	ARG	1	0.974	1.002	3.990	-2.388	-2.095	0.004	-0.093	-0.204	0.000
6	A	16	VAL	0	0.054	0.024	6.400	-0.367	-0.367	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.066	0.041	7.313	-0.428	-0.428	0.000	0.000	0.000	0.000
8	A	18	ILE	0	0.005	0.012	7.069	-0.498	-0.498	0.000	0.000	0.000	0.000
9	A	19	VAL	0	-0.002	0.006	10.328	-0.251	-0.251	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.935	-0.976	11.916	1.112	1.112	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.025	-0.015	12.600	-0.150	-0.150	0.000	0.000	0.000	0.000
12	A	22	THR	0	-0.024	-0.024	14.136	-0.163	-0.163	0.000	0.000	0.000	0.000
13	A	23	ARG	1	0.831	0.886	16.246	-0.471	-0.471	0.000	0.000	0.000	0.000
14	A	24	ALA	0	-0.011	-0.010	17.423	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.015	-0.012	16.744	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.021	0.020	20.133	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.129	-0.058	22.263	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.916	-0.954	22.014	0.454	0.454	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.860	0.960	23.542	-0.302	-0.302	0.000	0.000	0.000	0.000
20	A	30	GLY	0	-0.019	0.012	24.994	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	31	PHE	0	0.012	-0.019	23.920	0.016	0.016	0.000	0.000	0.000	0.000
22	A	32	ASP	-1	-0.937	-0.974	25.034	0.178	0.178	0.000	0.000	0.000	0.000
23	A	33	GLY	0	-0.021	-0.015	24.898	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.032	0.019	18.825	0.035	0.035	0.000	0.000	0.000	0.000
25	A	35	SER	0	0.027	0.014	20.515	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	36	ILE	0	0.054	0.013	14.149	0.056	0.056	0.000	0.000	0.000	0.000
27	A	37	GLU	-1	-0.852	-0.933	15.839	0.270	0.270	0.000	0.000	0.000	0.000
28	A	38	ALA	0	-0.014	-0.003	16.853	0.054	0.054	0.000	0.000	0.000	0.000
29	A	39	VAL	0	0.027	0.016	13.013	0.072	0.072	0.000	0.000	0.000	0.000
30	A	40	ALA	0	-0.023	-0.017	12.094	0.157	0.157	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.009	0.001	12.252	0.152	0.152	0.000	0.000	0.000	0.000
32	A	42	LYS	1	0.918	0.969	14.237	-0.608	-0.608	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.015	-0.012	9.158	0.108	0.108	0.000	0.000	0.000	0.000
34	A	44	GLY	0	-0.011	0.007	9.185	0.417	0.417	0.000	0.000	0.000	0.000
35	A	45	VAL	0	-0.052	-0.017	6.491	0.019	0.019	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.051	0.019	8.898	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.972	0.965	9.782	-0.143	-0.143	0.000	0.000	0.000	0.000
38	A	48	GLN	0	0.041	0.011	10.705	0.066	0.066	0.000	0.000	0.000	0.000
39	A	49	THR	0	-0.064	-0.023	4.740	-0.351	-0.281	-0.001	-0.002	-0.067	0.000
40	A	50	ILE	0	0.028	0.011	6.790	-0.076	-0.076	0.000	0.000	0.000	0.000
41	A	51	TYR	0	0.007	0.008	9.272	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.889	0.973	2.738	4.259	5.208	0.288	-0.442	-0.795	-0.001
43	A	53	TRP	0	-0.054	-0.050	2.394	-1.072	-0.077	0.541	-0.542	-0.993	0.002
44	A	54	TRP	0	-0.028	-0.019	8.955	0.084	0.084	0.000	0.000	0.000	0.000
45	A	55	PRO	0	0.028	0.019	12.717	0.003	0.003	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.023	-0.001	15.373	0.030	0.030	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.903	0.942	16.364	-0.136	-0.136	0.000	0.000	0.000	0.000
48	A	58	HIS	0	0.038	0.021	17.910	0.052	0.052	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.022	0.020	16.741	0.013	0.013	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.014	-0.006	12.651	0.003	0.003	0.000	0.000	0.000	0.000
51	A	61	VAL	0	-0.015	-0.020	15.771	0.039	0.039	0.000	0.000	0.000	0.000
52	A	62	ALA	0	-0.010	-0.014	18.890	0.012	0.012	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.880	-0.925	14.842	0.031	0.031	0.000	0.000	0.000	0.000
54	A	64	VAL	0	0.022	0.006	15.664	0.017	0.017	0.000	0.000	0.000	0.000
55	A	65	LEU	0	-0.044	-0.035	18.052	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	66	LEU	0	0.011	0.003	20.225	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.946	-0.956	15.640	0.326	0.326	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.862	-0.901	20.550	0.265	0.265	0.000	0.000	0.000	0.000
59	A	69	ALA	0	0.009	-0.001	23.843	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.884	-0.941	26.317	0.089	0.089	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.887	0.933	25.872	-0.195	-0.195	0.000	0.000	0.000	0.000
62	A	72	ILE	0	-0.097	-0.030	25.150	0.005	0.005	0.000	0.000	0.000	0.000
63	A	73	LEU	0	-0.046	-0.001	29.175	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.028	-0.016	32.225	0.002	0.002	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.961	0.966	35.000	-0.090	-0.090	0.000	0.000	0.000	0.000
66	A	76	MET	0	-0.002	0.019	38.799	0.002	0.002	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.067	-0.028	42.195	0.001	0.001	0.000	0.000	0.000	0.000
68	A	78	LYS	1	0.967	0.971	42.648	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	79	THR	0	-0.056	-0.056	47.746	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	ASP	-1	-0.902	-0.948	51.370	0.025	0.025	0.000	0.000	0.000	0.000
71	A	81	ASP	-1	-0.821	-0.908	53.265	0.025	0.025	0.000	0.000	0.000	0.000
72	A	82	VAL	0	0.069	0.026	49.696	0.002	0.002	0.000	0.000	0.000	0.000
73	A	83	THR	0	-0.030	-0.017	50.241	0.001	0.001	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.044	-0.021	50.776	0.002	0.002	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.741	-0.826	47.395	0.036	0.036	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.053	0.011	45.746	0.004	0.004	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.020	-0.009	45.957	0.002	0.002	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.025	-0.006	45.912	0.004	0.004	0.000	0.000	0.000	0.000
79	A	89	TRP	0	0.028	-0.001	38.393	0.004	0.004	0.000	0.000	0.000	0.000
80	A	90	ALA	0	0.022	0.009	41.619	0.004	0.004	0.000	0.000	0.000	0.000
81	A	91	GLY	0	0.022	0.001	42.343	0.002	0.002	0.000	0.000	0.000	0.000
82	A	92	THR	0	-0.058	-0.038	39.177	0.006	0.006	0.000	0.000	0.000	0.000
83	A	93	LEU	0	0.017	0.023	35.648	0.008	0.008	0.000	0.000	0.000	0.000
84	A	94	ALA	0	0.026	0.005	37.891	0.004	0.004	0.000	0.000	0.000	0.000
85	A	95	ALA	0	-0.054	-0.015	39.406	0.004	0.004	0.000	0.000	0.000	0.000
86	A	96	ALA	0	0.005	0.001	35.014	0.007	0.007	0.000	0.000	0.000	0.000
87	A	97	LEU	0	0.004	-0.005	33.090	0.010	0.010	0.000	0.000	0.000	0.000
88	A	98	THR	0	0.002	0.006	35.443	0.001	0.001	0.000	0.000	0.000	0.000
89	A	99	THR	0	0.010	0.015	34.312	0.007	0.007	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.948	0.951	32.712	-0.139	-0.139	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.969	0.979	25.880	-0.219	-0.219	0.000	0.000	0.000	0.000
92	A	102	GLY	0	0.034	0.027	29.806	0.003	0.003	0.000	0.000	0.000	0.000
93	A	103	HIS	0	0.029	0.019	31.444	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.024	-0.017	28.277	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	105	MET	0	-0.006	0.014	26.306	0.003	0.003	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.025	0.023	27.369	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.942	0.966	29.282	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	108	THR	0	-0.038	-0.021	22.794	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	109	LEU	0	0.025	0.017	23.899	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	110	MET	0	0.001	0.011	25.825	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	111	ALA	0	-0.006	-0.015	25.458	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.009	-0.006	21.649	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	113	SER	0	-0.031	-0.026	23.302	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.046	-0.019	25.668	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	115	GLU	-1	-0.903	-0.938	20.914	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	116	HIS	0	-0.036	-0.020	21.428	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.880	-0.933	23.923	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.861	-0.931	22.215	-0.173	-0.173	0.000	0.000	0.000	0.000
109	A	119	THR	0	-0.095	-0.059	20.720	0.001	0.001	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.056	0.019	22.630	0.021	0.021	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.031	-0.002	26.096	0.015	0.015	0.000	0.000	0.000	0.000
112	A	122	ARG	1	0.962	0.993	18.761	0.126	0.126	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.003	-0.009	22.125	0.020	0.020	0.000	0.000	0.000	0.000
114	A	124	ARG	1	0.958	0.980	25.501	0.046	0.046	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.920	-0.962	26.908	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	126	GLY	0	0.005	0.002	26.122	0.007	0.007	0.000	0.000	0.000	0.000
117	A	127	PHE	0	-0.005	-0.027	24.227	0.013	0.013	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.043	-0.024	29.428	0.000	0.000	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.924	0.965	30.909	0.006	0.006	0.000	0.000	0.000	0.000
120	A	130	PRO	0	0.042	0.028	31.102	0.000	0.000	0.000	0.000	0.000	0.000
121	A	131	LEU	0	-0.039	-0.015	34.023	0.002	0.002	0.000	0.000	0.000	0.000
122	A	132	ILE	0	0.005	0.000	36.251	0.000	0.000	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.886	-0.962	36.161	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	134	SER	0	0.012	0.022	38.324	0.000	0.000	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.038	-0.019	40.082	0.000	0.000	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.910	0.937	38.889	0.008	0.008	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.930	-0.964	41.231	0.005	0.005	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.714	0.845	44.124	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.011	-0.017	46.239	0.000	0.000	0.000	0.000	0.000	0.000
130	A	140	ARG	1	0.891	0.951	46.186	0.004	0.004	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.918	-0.950	47.484	0.014	0.014	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.940	-0.954	49.949	0.016	0.016	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.959	-0.974	52.281	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	144	ILE	0	-0.055	-0.003	50.563	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ASP	-1	-0.815	-0.905	50.835	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	146	ALA	0	-0.001	-0.036	46.609	0.001	0.001	0.000	0.000	0.000	0.000
137	A	147	ASP	-1	-0.884	-0.932	46.851	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	148	HIS	0	-0.053	-0.052	48.114	0.001	0.001	0.000	0.000	0.000	0.000
139	A	149	ALA	0	0.008	0.010	46.546	0.002	0.002	0.000	0.000	0.000	0.000
140	A	150	GLN	0	-0.042	-0.026	40.154	0.001	0.001	0.000	0.000	0.000	0.000
141	A	151	ALA	0	0.024	0.023	44.004	0.002	0.002	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.003	0.003	46.209	0.002	0.002	0.000	0.000	0.000	0.000
143	A	153	ALA	0	0.003	-0.009	41.772	0.004	0.004	0.000	0.000	0.000	0.000
144	A	154	ASP	-1	-0.877	-0.931	41.185	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	155	ALA	0	-0.031	-0.012	42.050	0.002	0.002	0.000	0.000	0.000	0.000
146	A	156	LEU	0	-0.017	0.001	43.466	0.003	0.003	0.000	0.000	0.000	0.000
147	A	157	LEU	0	-0.002	-0.005	35.861	0.005	0.005	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.017	0.005	39.568	0.003	0.003	0.000	0.000	0.000	0.000
149	A	159	ALA	0	-0.026	-0.015	40.673	0.002	0.002	0.000	0.000	0.000	0.000
150	A	160	VAL	0	-0.013	-0.006	38.554	0.003	0.003	0.000	0.000	0.000	0.000
151	A	161	VAL	0	0.012	-0.002	34.761	0.004	0.004	0.000	0.000	0.000	0.000
152	A	162	ASN	0	0.025	0.012	37.218	0.000	0.000	0.000	0.000	0.000	0.000
153	A	163	ALA	0	0.012	0.022	39.153	0.001	0.001	0.000	0.000	0.000	0.000
154	A	164	VAL	0	-0.020	-0.009	35.650	0.003	0.003	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.055	-0.039	32.543	0.005	0.005	0.000	0.000	0.000	0.000
156	A	166	SER	0	-0.053	-0.014	36.280	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	167	GLU	-1	-0.813	-0.870	39.494	0.035	0.035	0.000	0.000	0.000	0.000
158	A	168	GLY	0	-0.025	0.003	37.469	0.004	0.004	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.810	0.874	35.629	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	170	SER	0	0.037	0.028	39.347	0.003	0.003	0.000	0.000	0.000	0.000
161	A	171	TYR	0	0.017	0.026	41.127	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	172	SER	0	0.038	0.012	42.726	0.004	0.004	0.000	0.000	0.000	0.000
163	A	173	ARG	1	0.950	0.975	42.761	-0.066	-0.066	0.000	0.000	0.000	0.000
164	A	174	GLN	0	0.076	0.029	45.262	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	175	ARG	1	0.815	0.873	45.790	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	176	ALA	0	0.028	0.030	43.921	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.941	-0.980	45.843	0.042	0.042	0.000	0.000	0.000	0.000
168	A	178	THR	0	-0.041	-0.026	48.444	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.019	-0.017	47.078	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	180	ALA	0	0.019	0.011	47.087	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	181	ARG	1	0.966	0.977	48.765	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	182	ILE	0	-0.039	-0.012	52.064	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	183	ILE	0	-0.002	0.003	47.044	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	184	VAL	0	0.026	0.014	50.174	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.051	-0.025	52.436	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	186	GLY	0	-0.047	-0.025	54.509	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	187	LEU	0	-0.002	0.001	50.220	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	188	ARG	1	0.906	0.962	54.903	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	189	PRO	0	0.020	0.028	57.136	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)