FMO DATABASE

FMODB ID: 66Q1Z

Calculation Name: 5E1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E1L

Chain ID: A

ChEMBL ID:

UniProt ID: P75862

Base Structure: X-ray

Registration Date: 2023-06-20

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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1938652.810493
FMO2-HF: Nuclear repulsion	1865444.799745
FMO2-HF: Total energy	-73208.010749
FMO2-MP2: Total energy	-73413.007129

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:-8:SER)

Summations of interaction energy for fragment #1(A:-8: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.
-47.927	-42.543	20.108	-11.802	-13.691	-0.034

Interaction energy analysis for fragmet #1(A:-8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.066 / q_NPA : -0.026

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	-6	LEU	0	-0.026	-0.010	3.562	0.478	3.081	-0.041	-1.315	-1.247	-0.002
4	A	-5	VAL	0	-0.009	0.010	5.758	-0.066	-0.066	0.000	0.000	0.000	0.000
5	A	-4	PRO	0	0.049	0.027	8.366	0.329	0.329	0.000	0.000	0.000	0.000
6	A	-3	ARG	1	0.915	0.938	7.284	3.570	3.570	0.000	0.000	0.000	0.000
7	A	-2	GLY	0	0.074	0.005	11.473	0.321	0.321	0.000	0.000	0.000	0.000
8	A	-1	SER	0	-0.083	-0.043	13.238	0.150	0.150	0.000	0.000	0.000	0.000
9	A	0	HIS	0	0.032	0.024	14.831	0.127	0.127	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.039	-0.035	16.553	0.101	0.101	0.000	0.000	0.000	0.000
11	A	2	ARG	1	0.884	0.955	16.375	1.008	1.008	0.000	0.000	0.000	0.000
12	A	3	ILE	0	-0.009	-0.008	11.690	0.025	0.025	0.000	0.000	0.000	0.000
13	A	4	LYS	1	0.906	0.949	15.976	0.623	0.623	0.000	0.000	0.000	0.000
14	A	5	PRO	0	0.029	0.033	17.729	0.009	0.009	0.000	0.000	0.000	0.000
15	A	6	ASP	-1	-0.858	-0.944	18.802	-0.497	-0.497	0.000	0.000	0.000	0.000
16	A	7	ASP	-1	-0.879	-0.944	20.150	-0.306	-0.306	0.000	0.000	0.000	0.000
17	A	8	ASN	0	-0.073	-0.028	20.302	0.072	0.072	0.000	0.000	0.000	0.000
18	A	9	TRP	0	-0.052	-0.002	14.696	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	10	ARG	1	0.865	0.922	14.866	0.241	0.241	0.000	0.000	0.000	0.000
20	A	11	TRP	0	0.009	-0.002	11.084	-0.108	-0.108	0.000	0.000	0.000	0.000
21	A	12	TYR	0	-0.057	-0.045	10.508	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	13	TYR	0	0.033	-0.025	11.253	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	14	ASP	-1	-0.826	-0.910	9.144	0.741	0.741	0.000	0.000	0.000	0.000
24	A	15	GLU	-1	-0.807	-0.936	10.662	1.112	1.112	0.000	0.000	0.000	0.000
25	A	16	GLU	-1	-1.005	-0.974	10.716	0.808	0.808	0.000	0.000	0.000	0.000
26	A	17	HIS	0	-0.066	-0.050	5.535	0.117	0.117	0.000	0.000	0.000	0.000
27	A	18	ASP	-1	-0.799	-0.862	7.447	3.312	3.312	0.000	0.000	0.000	0.000
28	A	19	ARG	1	0.800	0.882	1.814	-22.239	-27.407	11.191	-3.079	-2.944	0.035
29	A	20	MET	0	0.020	0.044	7.508	-0.647	-0.647	0.000	0.000	0.000	0.000
30	A	21	MET	0	-0.046	-0.015	6.437	0.219	0.219	0.000	0.000	0.000	0.000
31	A	22	LEU	0	-0.008	0.000	8.386	0.047	0.047	0.000	0.000	0.000	0.000
32	A	23	ASP	-1	-0.832	-0.906	10.213	-0.748	-0.748	0.000	0.000	0.000	0.000
33	A	24	LEU	0	-0.008	-0.021	10.517	0.001	0.001	0.000	0.000	0.000	0.000
34	A	25	ALA	0	0.017	0.026	14.127	0.021	0.021	0.000	0.000	0.000	0.000
35	A	26	ASN	0	-0.043	-0.036	15.268	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	27	GLY	0	0.027	0.011	15.739	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	28	MET	0	-0.093	-0.020	11.577	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	29	LEU	0	0.045	0.027	9.082	0.178	0.178	0.000	0.000	0.000	0.000
39	A	30	PHE	0	0.005	-0.009	5.308	-0.756	-0.756	0.000	0.000	0.000	0.000
40	A	31	ARG	1	0.907	0.973	2.270	1.517	2.490	3.341	-1.289	-3.025	-0.007
41	A	32	SER	0	-0.001	-0.010	2.555	-5.909	-3.821	1.022	-1.766	-1.345	-0.025
42	A	33	ARG	1	0.829	0.873	2.496	-4.751	-1.631	0.880	-1.500	-2.500	0.008
43	A	34	PHE	0	-0.026	-0.022	4.782	0.472	0.554	-0.001	-0.003	-0.078	0.000
44	A	35	ALA	0	0.038	0.025	7.868	-0.202	-0.202	0.000	0.000	0.000	0.000
45	A	36	ARG	1	0.957	0.971	9.268	-1.522	-1.522	0.000	0.000	0.000	0.000
46	A	37	LYS	1	0.859	0.915	11.305	-2.295	-2.295	0.000	0.000	0.000	0.000
47	A	38	MET	0	-0.081	-0.036	9.087	-0.261	-0.261	0.000	0.000	0.000	0.000
48	A	39	LEU	0	0.031	0.038	10.811	-0.144	-0.144	0.000	0.000	0.000	0.000
49	A	40	THR	0	-0.046	-0.048	14.781	0.011	0.011	0.000	0.000	0.000	0.000
50	A	41	PRO	0	0.015	-0.017	17.535	0.039	0.039	0.000	0.000	0.000	0.000
51	A	42	ASP	-1	-0.831	-0.899	18.754	0.287	0.287	0.000	0.000	0.000	0.000
52	A	43	ALA	0	-0.030	-0.019	14.051	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	44	PHE	0	-0.078	-0.035	14.341	0.036	0.036	0.000	0.000	0.000	0.000
54	A	45	SER	0	-0.023	0.004	17.374	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	46	PRO	0	-0.034	-0.022	17.044	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	47	ALA	0	0.020	0.023	17.335	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	48	GLY	0	0.014	0.011	17.723	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	49	PHE	0	-0.025	0.002	14.920	0.005	0.005	0.000	0.000	0.000	0.000
59	A	50	CYS	0	-0.019	0.002	18.574	0.004	0.004	0.000	0.000	0.000	0.000
60	A	51	VAL	0	0.071	0.008	21.202	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	52	ASP	-1	-0.887	-0.939	22.712	-0.179	-0.179	0.000	0.000	0.000	0.000
62	A	53	ASP	-1	-0.730	-0.869	17.408	-0.222	-0.222	0.000	0.000	0.000	0.000
63	A	54	ALA	0	0.001	-0.002	18.451	-0.083	-0.083	0.000	0.000	0.000	0.000
64	A	55	ALA	0	-0.018	-0.008	20.306	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	56	LEU	0	-0.009	-0.006	17.910	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	57	TYR	0	-0.049	-0.042	13.348	-0.113	-0.113	0.000	0.000	0.000	0.000
67	A	58	PHE	0	0.017	-0.018	17.064	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	59	SER	0	-0.038	0.004	19.851	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	60	PHE	0	0.032	-0.001	15.303	0.000	0.000	0.000	0.000	0.000	0.000
70	A	61	GLU	-1	-0.857	-0.899	15.876	-0.969	-0.969	0.000	0.000	0.000	0.000
71	A	62	GLU	-1	-0.892	-0.937	16.897	-0.521	-0.521	0.000	0.000	0.000	0.000
72	A	63	LYS	1	0.826	0.933	18.541	0.334	0.334	0.000	0.000	0.000	0.000
73	A	64	CYS	0	-0.020	-0.012	14.583	0.000	0.000	0.000	0.000	0.000	0.000
74	A	65	ARG	1	0.796	0.885	16.503	0.549	0.549	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.875	-0.918	18.499	-0.576	-0.576	0.000	0.000	0.000	0.000
76	A	67	PHE	0	-0.041	-0.016	14.070	0.007	0.007	0.000	0.000	0.000	0.000
77	A	68	ASN	0	0.006	0.001	16.681	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	69	LEU	0	-0.033	-0.016	10.541	-0.096	-0.096	0.000	0.000	0.000	0.000
79	A	70	SER	0	0.011	-0.012	10.574	0.000	0.000	0.000	0.000	0.000	0.000
80	A	71	LYS	1	0.975	0.965	12.483	1.088	1.088	0.000	0.000	0.000	0.000
81	A	72	GLU	-1	-0.853	-0.907	7.021	-4.619	-4.619	0.000	0.000	0.000	0.000
82	A	73	GLN	0	0.064	0.039	7.458	-0.125	-0.125	0.000	0.000	0.000	0.000
83	A	74	LYS	1	0.838	0.925	8.762	0.969	0.969	0.000	0.000	0.000	0.000
84	A	75	ALA	0	0.020	0.020	10.079	0.146	0.146	0.000	0.000	0.000	0.000
85	A	76	GLU	-1	-0.852	-0.946	2.119	-23.745	-22.121	3.717	-2.849	-2.493	-0.043
86	A	77	LEU	0	-0.039	-0.014	6.907	0.272	0.272	0.000	0.000	0.000	0.000
87	A	78	VAL	0	0.020	0.013	8.684	0.399	0.399	0.000	0.000	0.000	0.000
88	A	79	LEU	0	0.013	0.005	8.469	0.293	0.293	0.000	0.000	0.000	0.000
89	A	80	ASN	0	-0.001	-0.011	4.239	1.720	1.782	-0.001	-0.001	-0.059	0.000
90	A	81	ALA	0	0.024	0.016	8.518	0.441	0.441	0.000	0.000	0.000	0.000
91	A	82	LEU	0	-0.011	0.001	12.100	0.176	0.176	0.000	0.000	0.000	0.000
92	A	83	VAL	0	-0.006	0.001	8.890	0.161	0.161	0.000	0.000	0.000	0.000
93	A	84	ALA	0	-0.053	-0.037	11.784	0.177	0.177	0.000	0.000	0.000	0.000
94	A	85	ILE	0	-0.019	-0.016	13.359	0.060	0.060	0.000	0.000	0.000	0.000
95	A	86	ARG	1	0.837	0.923	15.203	0.111	0.111	0.000	0.000	0.000	0.000
96	A	87	TYR	0	0.064	0.022	13.284	0.025	0.025	0.000	0.000	0.000	0.000
97	A	88	LEU	0	-0.052	0.011	12.096	0.176	0.176	0.000	0.000	0.000	0.000
98	A	89	LYS	1	0.859	0.932	15.258	-0.988	-0.988	0.000	0.000	0.000	0.000
99	A	90	PRO	0	0.049	0.030	17.543	0.025	0.025	0.000	0.000	0.000	0.000
100	A	91	GLN	0	-0.046	-0.031	15.752	0.120	0.120	0.000	0.000	0.000	0.000
101	A	92	MET	0	-0.010	-0.005	18.997	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	93	PRO	0	0.018	-0.012	20.304	0.035	0.035	0.000	0.000	0.000	0.000
103	A	94	LYS	1	0.888	0.956	17.267	-0.613	-0.613	0.000	0.000	0.000	0.000
104	A	95	SER	0	0.050	-0.003	22.057	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	96	TRP	0	0.016	0.011	24.638	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	97	HIS	0	0.009	0.008	21.289	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	98	PHE	0	-0.019	0.002	18.603	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	99	VAL	0	0.070	0.033	24.559	0.009	0.009	0.000	0.000	0.000	0.000
109	A	100	SER	0	-0.087	-0.055	27.057	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	101	HIS	0	0.003	-0.015	26.232	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	102	GLY	0	-0.022	0.011	31.274	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	103	GLU	-1	-0.861	-0.917	31.988	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	104	MET	0	-0.029	-0.021	29.814	0.007	0.007	0.000	0.000	0.000	0.000
114	A	105	TRP	0	0.035	0.022	23.161	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	106	VAL	0	-0.021	-0.024	27.728	0.014	0.014	0.000	0.000	0.000	0.000
116	A	107	PRO	0	-0.018	0.015	22.784	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	108	MET	0	0.023	0.014	24.319	0.023	0.023	0.000	0.000	0.000	0.000
118	A	109	PRO	0	0.017	0.003	20.453	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	110	GLY	0	-0.011	-0.018	18.672	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	111	ASP	-1	-0.858	-0.933	19.656	-0.269	-0.269	0.000	0.000	0.000	0.000
121	A	112	ALA	0	0.003	0.008	18.690	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	113	ALA	0	0.004	-0.005	18.839	0.048	0.048	0.000	0.000	0.000	0.000
123	A	114	CYS	0	-0.056	-0.007	19.172	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	115	VAL	0	-0.007	0.006	19.162	0.038	0.038	0.000	0.000	0.000	0.000
125	A	116	TRP	0	0.046	0.016	21.449	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	117	LEU	0	-0.021	-0.006	19.195	0.037	0.037	0.000	0.000	0.000	0.000
127	A	118	SER	0	-0.020	-0.017	23.226	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	119	ASP	-1	-0.931	-0.970	24.621	0.156	0.156	0.000	0.000	0.000	0.000
129	A	120	THR	0	0.015	0.002	22.525	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	121	HIS	0	-0.021	-0.002	25.718	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	122	GLU	-1	-0.947	-0.972	18.206	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	123	GLN	0	-0.005	-0.017	21.006	0.038	0.038	0.000	0.000	0.000	0.000
133	A	124	VAL	0	-0.018	-0.011	15.691	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	125	ASN	0	-0.028	-0.042	15.919	0.028	0.028	0.000	0.000	0.000	0.000
135	A	126	LEU	0	-0.011	-0.017	14.773	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	127	LEU	0	0.024	0.022	12.806	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	128	VAL	0	0.025	0.011	15.399	0.082	0.082	0.000	0.000	0.000	0.000
138	A	129	VAL	0	-0.035	-0.027	13.704	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	130	GLU	-1	-0.814	-0.906	17.143	0.165	0.165	0.000	0.000	0.000	0.000
140	A	131	SER	0	-0.022	-0.042	20.325	0.027	0.027	0.000	0.000	0.000	0.000
141	A	132	GLY	0	0.036	0.028	23.397	0.004	0.004	0.000	0.000	0.000	0.000
142	A	133	GLU	-1	-0.914	-0.960	26.152	0.058	0.058	0.000	0.000	0.000	0.000
143	A	134	ASN	0	-0.024	-0.022	28.258	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	135	ALA	0	-0.010	-0.003	23.440	0.010	0.010	0.000	0.000	0.000	0.000
145	A	136	ALA	0	0.062	0.052	21.099	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	137	LEU	0	-0.032	-0.017	15.564	0.063	0.063	0.000	0.000	0.000	0.000
147	A	138	CYS	0	-0.028	-0.009	15.846	-0.090	-0.090	0.000	0.000	0.000	0.000
148	A	139	LEU	0	-0.008	-0.001	9.433	0.147	0.147	0.000	0.000	0.000	0.000
149	A	140	LEU	0	-0.033	0.000	9.632	-0.091	-0.091	0.000	0.000	0.000	0.000
150	A	141	ALA	0	0.025	0.008	10.108	-0.299	-0.299	0.000	0.000	0.000	0.000
151	A	142	GLN	0	0.075	0.049	11.295	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	143	PRO	0	0.002	-0.010	8.380	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	144	CYS	0	-0.012	-0.022	8.067	0.001	0.001	0.000	0.000	0.000	0.000
154	A	145	VAL	0	0.037	0.035	10.482	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	146	VAL	0	0.000	0.005	13.047	0.189	0.189	0.000	0.000	0.000	0.000
156	A	147	ILE	0	0.055	0.023	15.667	-0.080	-0.080	0.000	0.000	0.000	0.000
157	A	148	ALA	0	-0.004	-0.008	17.515	0.097	0.097	0.000	0.000	0.000	0.000
158	A	149	GLY	0	0.000	0.006	19.034	0.039	0.039	0.000	0.000	0.000	0.000
159	A	150	ARG	1	0.914	0.967	13.226	-1.020	-1.020	0.000	0.000	0.000	0.000
160	A	151	ALA	0	0.028	0.015	11.552	-0.132	-0.132	0.000	0.000	0.000	0.000
161	A	152	MET	0	-0.053	-0.025	9.748	0.312	0.312	0.000	0.000	0.000	0.000
162	A	153	GLN	0	-0.001	-0.014	5.278	1.008	1.008	0.000	0.000	0.000	0.000
163	A	154	LEU	0	-0.009	-0.001	5.697	0.280	0.280	0.000	0.000	0.000	0.000
164	A	155	GLY	0	-0.025	-0.011	5.259	-0.547	-0.547	0.000	0.000	0.000	0.000
165	A	156	ASP	-1	-0.793	-0.863	6.781	3.712	3.712	0.000	0.000	0.000	0.000
166	A	157	ALA	0	0.025	0.012	8.684	-0.411	-0.411	0.000	0.000	0.000	0.000
167	A	158	ILE	0	-0.066	-0.038	12.026	0.191	0.191	0.000	0.000	0.000	0.000
168	A	159	LYS	1	0.849	0.938	15.392	-0.341	-0.341	0.000	0.000	0.000	0.000
169	A	160	ILE	0	-0.038	-0.017	17.841	0.043	0.043	0.000	0.000	0.000	0.000
170	A	161	MET	0	0.019	0.016	21.383	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	162	ASN	0	0.073	0.003	24.952	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	163	ASP	-1	-0.787	-0.856	26.419	0.084	0.084	0.000	0.000	0.000	0.000
173	A	164	ARG	1	0.757	0.869	24.019	-0.128	-0.128	0.000	0.000	0.000	0.000
174	A	165	LEU	0	-0.041	-0.009	20.537	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	166	LYS	1	0.833	0.910	23.998	0.038	0.038	0.000	0.000	0.000	0.000
176	A	167	PRO	0	0.016	0.022	23.590	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	168	GLN	0	-0.004	-0.008	18.771	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-8:SER)