FMO DATABASE

FMODB ID: ZYQ4N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1941709.341744
FMO2-HF: Nuclear repulsion	1868500.950956
FMO2-HF: Total energy	-73208.390789
FMO2-MP2: Total energy	-73413.395078

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.
-50.955	-49.325	26.992	-13.829	-14.791	-0.039

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 : -0.028 / q_NPA : -0.015

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	-0.005	0.001	3.824	-0.186	1.774	-0.027	-1.029	-0.903	0.001
4	A	-5	VAL	0	-0.035	0.001	6.547	0.019	0.019	0.000	0.000	0.000	0.000
5	A	-4	PRO	0	0.059	0.026	9.133	0.270	0.270	0.000	0.000	0.000	0.000
6	A	-3	ARG	1	0.928	0.928	6.899	2.746	2.746	0.000	0.000	0.000	0.000
7	A	-2	GLY	0	0.059	0.019	11.142	0.309	0.309	0.000	0.000	0.000	0.000
8	A	-1	SER	0	-0.078	-0.040	12.996	0.207	0.207	0.000	0.000	0.000	0.000
9	A	0	HIS	0	0.045	0.026	14.858	0.140	0.140	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.034	-0.030	16.531	0.100	0.100	0.000	0.000	0.000	0.000
11	A	2	ARG	1	0.874	0.923	16.606	0.979	0.979	0.000	0.000	0.000	0.000
12	A	3	ILE	0	-0.026	0.010	11.554	0.031	0.031	0.000	0.000	0.000	0.000
13	A	4	LYS	1	0.870	0.908	15.866	0.716	0.716	0.000	0.000	0.000	0.000
14	A	5	PRO	0	0.026	0.036	17.628	0.001	0.001	0.000	0.000	0.000	0.000
15	A	6	ASP	-1	-0.834	-0.914	18.839	-0.566	-0.566	0.000	0.000	0.000	0.000
16	A	7	ASP	-1	-0.866	-0.934	20.352	-0.406	-0.406	0.000	0.000	0.000	0.000
17	A	8	ASN	0	-0.077	-0.037	20.941	0.063	0.063	0.000	0.000	0.000	0.000
18	A	9	TRP	0	-0.054	-0.002	14.464	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	10	ARG	1	0.853	0.920	14.833	0.553	0.553	0.000	0.000	0.000	0.000
20	A	11	TRP	0	0.011	-0.010	10.824	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	12	TYR	0	-0.074	-0.069	10.738	0.001	0.001	0.000	0.000	0.000	0.000
22	A	13	TYR	0	0.032	-0.021	11.189	-0.096	-0.096	0.000	0.000	0.000	0.000
23	A	14	ASP	-1	-0.825	-0.899	8.905	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	15	GLU	-1	-0.777	-0.916	10.426	0.728	0.728	0.000	0.000	0.000	0.000
25	A	16	GLU	-1	-0.996	-0.967	11.098	0.386	0.386	0.000	0.000	0.000	0.000
26	A	17	HIS	0	-0.040	-0.044	5.490	-0.122	-0.122	0.000	0.000	0.000	0.000
27	A	18	ASP	-1	-0.815	-0.863	7.328	2.628	2.628	0.000	0.000	0.000	0.000
28	A	19	ARG	1	0.797	0.874	1.814	-21.536	-25.808	10.654	-3.307	-3.074	0.038
29	A	20	MET	0	0.012	0.043	7.621	-0.450	-0.450	0.000	0.000	0.000	0.000
30	A	21	MET	0	-0.056	-0.012	6.702	-0.235	-0.235	0.000	0.000	0.000	0.000
31	A	22	LEU	0	-0.008	0.007	8.671	0.187	0.187	0.000	0.000	0.000	0.000
32	A	23	ASP	-1	-0.806	-0.887	10.710	-1.043	-1.043	0.000	0.000	0.000	0.000
33	A	24	LEU	0	-0.001	-0.009	10.906	0.009	0.009	0.000	0.000	0.000	0.000
34	A	25	ALA	0	0.012	0.009	14.875	0.054	0.054	0.000	0.000	0.000	0.000
35	A	26	ASN	0	-0.027	-0.019	15.678	0.025	0.025	0.000	0.000	0.000	0.000
36	A	27	GLY	0	0.025	0.010	16.581	0.017	0.017	0.000	0.000	0.000	0.000
37	A	28	MET	0	-0.106	-0.023	11.889	0.021	0.021	0.000	0.000	0.000	0.000
38	A	29	LEU	0	0.055	0.034	9.534	0.187	0.187	0.000	0.000	0.000	0.000
39	A	30	PHE	0	0.006	-0.016	5.193	-0.652	-0.652	0.000	0.000	0.000	0.000
40	A	31	ARG	1	0.845	0.922	2.568	4.349	5.964	0.737	-0.733	-1.618	-0.003
41	A	32	SER	0	0.005	-0.002	2.384	-6.202	-4.809	1.919	-1.613	-1.699	-0.022
42	A	33	ARG	1	0.813	0.864	2.259	-8.758	-4.894	2.372	-2.457	-3.779	0.009
43	A	34	PHE	0	-0.030	-0.014	4.487	0.798	0.896	-0.001	-0.008	-0.090	0.000
44	A	35	ALA	0	0.048	0.035	7.588	-0.232	-0.232	0.000	0.000	0.000	0.000
45	A	36	ARG	1	0.881	0.924	9.456	-1.056	-1.056	0.000	0.000	0.000	0.000
46	A	37	LYS	1	0.898	0.933	10.962	-2.174	-2.174	0.000	0.000	0.000	0.000
47	A	38	MET	0	-0.073	-0.029	8.981	-0.167	-0.167	0.000	0.000	0.000	0.000
48	A	39	LEU	0	0.024	0.036	10.406	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	40	THR	0	-0.034	-0.044	14.320	0.016	0.016	0.000	0.000	0.000	0.000
50	A	41	PRO	0	-0.004	-0.021	17.052	0.017	0.017	0.000	0.000	0.000	0.000
51	A	42	ASP	-1	-0.803	-0.888	18.351	0.134	0.134	0.000	0.000	0.000	0.000
52	A	43	ALA	0	-0.017	-0.013	13.685	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	44	PHE	0	-0.064	-0.036	14.148	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	45	SER	0	-0.035	0.000	17.467	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	46	PRO	0	-0.025	-0.020	17.046	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	47	ALA	0	0.004	0.015	17.561	0.019	0.019	0.000	0.000	0.000	0.000
57	A	48	GLY	0	0.011	0.005	18.017	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	49	PHE	0	-0.021	-0.014	14.516	0.005	0.005	0.000	0.000	0.000	0.000
59	A	50	CYS	0	-0.033	-0.010	18.524	0.020	0.020	0.000	0.000	0.000	0.000
60	A	51	VAL	0	0.050	0.008	21.029	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	52	ASP	-1	-0.863	-0.935	22.221	-0.259	-0.259	0.000	0.000	0.000	0.000
62	A	53	ASP	-1	-0.723	-0.842	17.047	-0.390	-0.390	0.000	0.000	0.000	0.000
63	A	54	ALA	0	0.008	0.005	18.136	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	55	ALA	0	-0.023	-0.013	20.239	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	56	LEU	0	-0.014	-0.013	17.918	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	57	TYR	0	-0.047	-0.043	13.488	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	58	PHE	0	0.024	0.000	17.110	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	59	SER	0	-0.022	0.009	19.766	0.002	0.002	0.000	0.000	0.000	0.000
69	A	60	PHE	0	0.018	-0.003	15.111	0.016	0.016	0.000	0.000	0.000	0.000
70	A	61	GLU	-1	-0.835	-0.894	15.827	-0.926	-0.926	0.000	0.000	0.000	0.000
71	A	62	GLU	-1	-0.847	-0.890	16.795	-0.502	-0.502	0.000	0.000	0.000	0.000
72	A	63	LYS	1	0.804	0.897	18.495	0.311	0.311	0.000	0.000	0.000	0.000
73	A	64	CYS	0	-0.033	-0.016	14.337	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	65	ARG	1	0.733	0.834	16.256	0.551	0.551	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.868	-0.930	18.416	-0.530	-0.530	0.000	0.000	0.000	0.000
76	A	67	PHE	0	-0.043	-0.013	13.728	0.012	0.012	0.000	0.000	0.000	0.000
77	A	68	ASN	0	0.016	0.008	16.420	-0.081	-0.081	0.000	0.000	0.000	0.000
78	A	69	LEU	0	-0.032	-0.020	10.125	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	70	SER	0	0.007	-0.018	10.547	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	71	LYS	1	0.963	0.955	12.085	0.978	0.978	0.000	0.000	0.000	0.000
81	A	72	GLU	-1	-0.828	-0.888	7.752	-3.236	-3.236	0.000	0.000	0.000	0.000
82	A	73	GLN	0	0.064	0.044	7.150	-0.278	-0.278	0.000	0.000	0.000	0.000
83	A	74	LYS	1	0.840	0.922	8.433	0.798	0.798	0.000	0.000	0.000	0.000
84	A	75	ALA	0	0.034	0.024	10.059	0.093	0.093	0.000	0.000	0.000	0.000
85	A	76	GLU	-1	-0.792	-0.896	1.853	-24.449	-27.610	11.340	-4.679	-3.500	-0.062
86	A	77	LEU	0	-0.032	-0.007	6.622	0.244	0.244	0.000	0.000	0.000	0.000
87	A	78	VAL	0	0.032	0.019	8.451	0.343	0.343	0.000	0.000	0.000	0.000
88	A	79	LEU	0	-0.003	-0.004	8.588	0.275	0.275	0.000	0.000	0.000	0.000
89	A	80	ASN	0	0.012	-0.011	4.161	1.335	1.412	-0.001	-0.002	-0.074	0.000
90	A	81	ALA	0	0.020	0.008	8.514	0.432	0.432	0.000	0.000	0.000	0.000
91	A	82	LEU	0	-0.021	0.000	12.098	0.173	0.173	0.000	0.000	0.000	0.000
92	A	83	VAL	0	0.003	-0.001	8.742	0.154	0.154	0.000	0.000	0.000	0.000
93	A	84	ALA	0	-0.052	-0.031	11.447	0.219	0.219	0.000	0.000	0.000	0.000
94	A	85	ILE	0	-0.019	-0.013	12.867	0.089	0.089	0.000	0.000	0.000	0.000
95	A	86	ARG	1	0.809	0.913	14.694	0.268	0.268	0.000	0.000	0.000	0.000
96	A	87	TYR	0	0.060	0.020	12.887	0.006	0.006	0.000	0.000	0.000	0.000
97	A	88	LEU	0	-0.039	0.011	11.264	0.172	0.172	0.000	0.000	0.000	0.000
98	A	89	LYS	1	0.859	0.928	14.255	-0.784	-0.784	0.000	0.000	0.000	0.000
99	A	90	PRO	0	0.042	0.021	16.859	0.035	0.035	0.000	0.000	0.000	0.000
100	A	91	GLN	0	-0.039	-0.024	15.195	0.117	0.117	0.000	0.000	0.000	0.000
101	A	92	MET	0	0.005	0.006	18.470	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	93	PRO	0	0.010	-0.008	19.770	0.049	0.049	0.000	0.000	0.000	0.000
103	A	94	LYS	1	0.876	0.943	17.363	-0.569	-0.569	0.000	0.000	0.000	0.000
104	A	95	SER	0	0.044	0.005	21.788	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	96	TRP	0	0.022	0.011	24.281	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	97	HIS	0	0.020	0.008	20.304	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	98	PHE	0	0.000	0.012	18.186	0.008	0.008	0.000	0.000	0.000	0.000
108	A	99	VAL	0	0.049	0.028	24.146	0.000	0.000	0.000	0.000	0.000	0.000
109	A	100	SER	0	-0.072	-0.060	26.575	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	101	HIS	0	-0.002	-0.015	25.980	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	102	GLY	0	-0.026	0.013	31.137	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	103	GLU	-1	-0.854	-0.920	31.352	0.011	0.011	0.000	0.000	0.000	0.000
113	A	104	MET	0	-0.043	-0.027	29.586	0.012	0.012	0.000	0.000	0.000	0.000
114	A	105	TRP	0	0.038	0.028	22.740	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	106	VAL	0	-0.011	-0.013	27.199	0.014	0.014	0.000	0.000	0.000	0.000
116	A	107	PRO	0	-0.010	0.018	22.576	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	108	MET	0	0.013	0.007	23.924	0.015	0.015	0.000	0.000	0.000	0.000
118	A	109	PRO	0	0.008	-0.004	20.107	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	110	GLY	0	0.031	0.008	17.716	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	111	ASP	-1	-0.849	-0.913	18.799	-0.232	-0.232	0.000	0.000	0.000	0.000
121	A	112	ALA	0	0.013	0.014	18.211	0.005	0.005	0.000	0.000	0.000	0.000
122	A	113	ALA	0	0.008	0.009	18.377	0.041	0.041	0.000	0.000	0.000	0.000
123	A	114	CYS	0	-0.071	-0.027	18.850	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	115	VAL	0	0.011	0.023	18.995	0.022	0.022	0.000	0.000	0.000	0.000
125	A	116	TRP	0	0.036	0.007	21.240	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	117	LEU	0	-0.021	-0.006	19.019	0.024	0.024	0.000	0.000	0.000	0.000
127	A	118	SER	0	-0.058	-0.045	23.032	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	119	ASP	-1	-0.907	-0.942	24.717	0.253	0.253	0.000	0.000	0.000	0.000
129	A	120	THR	0	0.034	0.002	22.267	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	121	HIS	0	-0.038	-0.006	25.510	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	122	GLU	-1	-0.924	-0.962	17.779	0.187	0.187	0.000	0.000	0.000	0.000
132	A	123	GLN	0	-0.008	-0.007	20.526	0.038	0.038	0.000	0.000	0.000	0.000
133	A	124	VAL	0	-0.029	-0.011	15.490	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	125	ASN	0	0.025	-0.026	15.944	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	126	LEU	0	-0.044	-0.032	14.372	0.016	0.016	0.000	0.000	0.000	0.000
136	A	127	LEU	0	0.032	0.022	12.335	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	128	VAL	0	0.025	0.014	14.920	0.059	0.059	0.000	0.000	0.000	0.000
138	A	129	VAL	0	-0.043	-0.028	13.457	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	130	GLU	-1	-0.809	-0.899	16.893	0.107	0.107	0.000	0.000	0.000	0.000
140	A	131	SER	0	-0.044	-0.064	20.106	0.027	0.027	0.000	0.000	0.000	0.000
141	A	132	GLY	0	0.055	0.039	23.138	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	133	GLU	-1	-0.917	-0.958	26.354	0.056	0.056	0.000	0.000	0.000	0.000
143	A	134	ASN	0	-0.003	-0.011	28.176	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	135	ALA	0	-0.025	-0.013	23.249	0.019	0.019	0.000	0.000	0.000	0.000
145	A	136	ALA	0	0.054	0.039	20.956	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	137	LEU	0	-0.044	-0.014	15.195	0.068	0.068	0.000	0.000	0.000	0.000
147	A	138	CYS	0	-0.011	0.002	15.605	-0.099	-0.099	0.000	0.000	0.000	0.000
148	A	139	LEU	0	-0.008	0.003	9.437	0.143	0.143	0.000	0.000	0.000	0.000
149	A	140	LEU	0	-0.028	0.001	9.367	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	141	ALA	0	0.023	0.011	9.696	-0.289	-0.289	0.000	0.000	0.000	0.000
151	A	142	GLN	0	0.055	0.031	10.763	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	143	PRO	0	-0.008	-0.013	8.051	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	144	CYS	0	-0.015	-0.019	7.635	0.149	0.149	0.000	0.000	0.000	0.000
154	A	145	VAL	0	0.028	0.031	10.191	-0.158	-0.158	0.000	0.000	0.000	0.000
155	A	146	VAL	0	0.001	0.000	12.869	0.229	0.229	0.000	0.000	0.000	0.000
156	A	147	ILE	0	0.057	0.027	15.252	-0.109	-0.109	0.000	0.000	0.000	0.000
157	A	148	ALA	0	-0.003	-0.007	17.138	0.090	0.090	0.000	0.000	0.000	0.000
158	A	149	GLY	0	0.010	0.011	18.530	0.025	0.025	0.000	0.000	0.000	0.000
159	A	150	ARG	1	0.913	0.960	12.774	-1.124	-1.124	0.000	0.000	0.000	0.000
160	A	151	ALA	0	0.031	0.017	11.285	-0.095	-0.095	0.000	0.000	0.000	0.000
161	A	152	MET	0	-0.051	-0.021	9.049	0.281	0.281	0.000	0.000	0.000	0.000
162	A	153	GLN	0	-0.006	-0.016	5.457	1.167	1.167	0.000	0.000	0.000	0.000
163	A	154	LEU	0	-0.011	0.005	5.148	0.168	0.168	0.000	0.000	0.000	0.000
164	A	155	GLY	0	0.006	0.001	4.787	-0.469	-0.413	-0.001	-0.001	-0.054	0.000
165	A	156	ASP	-1	-0.804	-0.863	6.361	4.168	4.168	0.000	0.000	0.000	0.000
166	A	157	ALA	0	0.010	0.000	8.346	-0.414	-0.414	0.000	0.000	0.000	0.000
167	A	158	ILE	0	-0.051	-0.031	11.712	0.191	0.191	0.000	0.000	0.000	0.000
168	A	159	LYS	1	0.848	0.932	15.116	-0.310	-0.310	0.000	0.000	0.000	0.000
169	A	160	ILE	0	-0.052	-0.028	17.615	0.054	0.054	0.000	0.000	0.000	0.000
170	A	161	MET	0	0.017	0.010	21.050	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	162	ASN	0	0.044	0.000	24.742	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	163	ASP	-1	-0.785	-0.862	26.262	0.126	0.126	0.000	0.000	0.000	0.000
173	A	164	ARG	1	0.762	0.873	23.688	-0.173	-0.173	0.000	0.000	0.000	0.000
174	A	165	LEU	0	-0.030	0.002	20.221	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	166	LYS	1	0.809	0.894	23.546	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	167	PRO	0	0.020	0.014	23.115	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	168	GLN	0	-0.024	-0.018	18.168	-0.004	-0.004	0.000	0.000	0.000	0.000

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