FMO DATABASE

FMODB ID: NNLMQ

Calculation Name: 3K2N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KG60

Base Structure: X-ray

Registration Date: 2023-09-23

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1826191.134412
FMO2-HF: Nuclear repulsion	1757768.977302
FMO2-HF: Total energy	-68422.157111
FMO2-MP2: Total energy	-68624.831719

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2: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.
-9.545	-5.492	0.172	-1.871	-2.354	0.012

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.010

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	0	ALA	0	0.033	0.029	2.802	-6.107	-2.491	0.173	-1.799	-1.990	0.012
4	A	1	ALA	0	0.082	0.030	3.981	-2.492	-2.118	0.000	-0.069	-0.305	0.000
5	A	2	LEU	0	-0.005	-0.007	5.036	-0.565	-0.565	0.000	0.000	0.000	0.000
6	A	3	LYS	1	0.952	0.968	6.955	-1.199	-1.199	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.003	0.031	8.641	-0.212	-0.212	0.000	0.000	0.000	0.000
8	A	5	MET	0	0.011	0.001	9.636	-0.215	-0.215	0.000	0.000	0.000	0.000
9	A	6	GLN	0	-0.004	-0.006	11.213	0.019	0.019	0.000	0.000	0.000	0.000
10	A	7	TYR	0	-0.001	0.006	12.933	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	8	ILE	0	-0.007	-0.004	13.768	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.004	0.003	15.455	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.935	-0.976	17.155	0.209	0.209	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.014	-0.008	18.682	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	12	ILE	0	-0.042	-0.023	18.927	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	13	GLY	0	-0.056	-0.007	21.721	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	14	THR	0	-0.034	-0.005	23.188	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	15	ILE	0	-0.071	-0.035	22.774	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	16	ARG	1	0.952	0.980	26.073	-0.119	-0.119	0.000	0.000	0.000	0.000
20	A	17	ASP	-1	-0.821	-0.918	29.327	0.153	0.153	0.000	0.000	0.000	0.000
21	A	18	PRO	0	0.044	0.008	27.217	0.015	0.015	0.000	0.000	0.000	0.000
22	A	19	GLN	0	0.018	0.002	26.614	0.025	0.025	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.916	-0.962	26.898	0.218	0.218	0.000	0.000	0.000	0.000
24	A	21	LEU	0	0.009	0.031	21.654	0.032	0.032	0.000	0.000	0.000	0.000
25	A	22	PHE	0	0.002	-0.022	22.147	0.039	0.039	0.000	0.000	0.000	0.000
26	A	23	ARG	1	0.972	0.995	22.132	-0.207	-0.207	0.000	0.000	0.000	0.000
27	A	24	THR	0	-0.001	0.001	19.654	0.044	0.044	0.000	0.000	0.000	0.000
28	A	25	VAL	0	-0.023	-0.018	16.861	0.067	0.067	0.000	0.000	0.000	0.000
29	A	26	THR	0	-0.006	-0.010	17.123	0.078	0.078	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.940	-0.979	18.104	0.549	0.549	0.000	0.000	0.000	0.000
31	A	28	LYS	1	0.953	0.979	14.197	-0.552	-0.552	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.030	-0.007	13.313	0.192	0.192	0.000	0.000	0.000	0.000
33	A	30	ARG	1	0.854	0.926	13.386	-0.351	-0.351	0.000	0.000	0.000	0.000
34	A	31	LEU	0	-0.072	-0.028	10.257	0.008	0.008	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.060	-0.030	6.074	0.520	0.520	0.000	0.000	0.000	0.000
36	A	33	PHE	0	-0.004	0.014	9.775	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	34	ALA	0	0.013	0.008	13.038	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	35	PHE	0	0.002	-0.013	16.270	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	36	ASP	-1	-0.843	-0.926	19.604	0.321	0.321	0.000	0.000	0.000	0.000
40	A	37	SER	0	-0.030	-0.012	22.967	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	38	ALA	0	0.004	0.007	20.835	0.008	0.008	0.000	0.000	0.000	0.000
42	A	39	VAL	0	-0.018	0.008	22.791	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	40	ILE	0	0.001	0.006	22.262	0.009	0.009	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.002	0.004	24.817	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	42	THR	0	0.010	-0.002	26.792	0.003	0.003	0.000	0.000	0.000	0.000
46	A	43	ILE	0	-0.038	-0.031	28.954	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.843	-0.917	31.014	0.055	0.055	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.873	0.920	30.563	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	46	GLU	-1	-0.924	-0.968	34.769	0.033	0.033	0.000	0.000	0.000	0.000
50	A	47	ARG	1	0.939	0.978	38.179	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	48	ARG	1	0.786	0.903	36.656	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.939	-0.982	36.129	0.064	0.064	0.000	0.000	0.000	0.000
53	A	50	ALA	0	-0.039	-0.019	31.695	0.002	0.002	0.000	0.000	0.000	0.000
54	A	51	SER	0	0.038	0.004	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	52	VAL	0	-0.044	-0.023	29.753	0.008	0.008	0.000	0.000	0.000	0.000
56	A	53	PHE	0	-0.024	-0.011	25.967	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	54	PHE	0	-0.022	-0.033	23.504	0.004	0.004	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.923	-0.959	26.576	0.170	0.170	0.000	0.000	0.000	0.000
59	A	56	MET	0	-0.041	-0.017	22.859	0.013	0.013	0.000	0.000	0.000	0.000
60	A	57	LEU	0	0.022	0.014	25.523	0.023	0.023	0.000	0.000	0.000	0.000
61	A	58	ARG	1	0.915	0.969	21.689	-0.316	-0.316	0.000	0.000	0.000	0.000
62	A	59	PHE	0	-0.011	0.000	27.966	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.809	-0.924	31.766	0.143	0.143	0.000	0.000	0.000	0.000
64	A	61	LEU	0	-0.042	0.005	33.053	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	62	PRO	0	0.035	0.003	36.109	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.886	-0.955	38.920	0.082	0.082	0.000	0.000	0.000	0.000
67	A	64	GLN	0	0.062	0.027	40.816	0.002	0.002	0.000	0.000	0.000	0.000
68	A	65	LEU	0	-0.079	-0.032	36.799	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	66	ARG	1	0.905	0.969	36.243	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	67	HIS	0	-0.036	0.004	37.642	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	68	GLN	0	0.013	0.001	34.642	0.000	0.000	0.000	0.000	0.000	0.000
72	A	69	THR	0	0.065	0.038	34.889	0.005	0.005	0.000	0.000	0.000	0.000
73	A	70	ARG	1	0.832	0.913	34.956	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	71	SER	0	0.062	0.027	36.924	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	ILE	0	-0.029	-0.020	32.783	0.004	0.004	0.000	0.000	0.000	0.000
76	A	73	ALA	0	0.014	0.004	36.236	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	74	GLY	0	-0.039	-0.011	38.003	0.000	0.000	0.000	0.000	0.000	0.000
78	A	75	THR	0	-0.058	-0.015	34.515	0.004	0.004	0.000	0.000	0.000	0.000
79	A	76	TRP	0	0.103	0.023	27.724	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	77	LEU	0	-0.008	-0.001	27.412	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	78	GLU	-1	-0.737	-0.850	30.067	0.051	0.051	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.005	0.002	31.565	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	80	HIS	1	0.838	0.906	25.454	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	81	LEU	0	-0.015	0.006	26.701	0.003	0.003	0.000	0.000	0.000	0.000
85	A	82	ASP	-1	-0.874	-0.932	27.621	0.028	0.028	0.000	0.000	0.000	0.000
86	A	83	ASP	-1	-0.864	-0.929	22.705	0.065	0.065	0.000	0.000	0.000	0.000
87	A	84	ARG	1	0.866	0.912	20.903	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	85	THR	0	-0.008	0.001	17.762	0.006	0.006	0.000	0.000	0.000	0.000
89	A	86	VAL	0	0.038	0.016	15.079	0.005	0.005	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.028	-0.006	18.095	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.031	-0.014	17.573	0.024	0.024	0.000	0.000	0.000	0.000
92	A	89	ALA	0	0.009	0.014	20.823	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	90	SER	0	0.008	-0.001	24.459	0.013	0.013	0.000	0.000	0.000	0.000
94	A	91	ILE	0	-0.044	-0.035	26.870	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	92	ALA	0	0.022	0.007	29.495	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	93	ARG	1	0.877	0.938	29.777	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	94	ASP	-1	-0.791	-0.882	25.866	0.098	0.098	0.000	0.000	0.000	0.000
98	A	95	ILE	0	-0.068	-0.026	28.204	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	96	PRO	0	0.005	-0.010	31.307	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	97	SER	0	-0.027	-0.021	34.456	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	98	PHE	0	-0.049	-0.006	33.784	0.000	0.000	0.000	0.000	0.000	0.000
102	A	99	GLY	0	0.117	0.045	35.779	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	100	ALA	0	-0.071	-0.035	38.840	0.003	0.003	0.000	0.000	0.000	0.000
104	A	101	ASP	-1	-0.838	-0.894	40.136	0.060	0.060	0.000	0.000	0.000	0.000
105	A	102	GLY	0	-0.033	-0.028	40.266	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	ALA	0	-0.056	-0.033	35.113	0.003	0.003	0.000	0.000	0.000	0.000
107	A	104	PRO	0	0.067	0.034	36.810	0.005	0.005	0.000	0.000	0.000	0.000
108	A	105	LEU	0	0.014	0.003	32.115	0.003	0.003	0.000	0.000	0.000	0.000
109	A	106	LEU	0	0.028	0.013	30.460	0.006	0.006	0.000	0.000	0.000	0.000
110	A	107	TRP	0	0.016	0.029	33.555	0.004	0.004	0.000	0.000	0.000	0.000
111	A	108	THR	0	0.027	-0.004	36.164	0.000	0.000	0.000	0.000	0.000	0.000
112	A	109	LEU	0	-0.026	-0.014	29.436	0.005	0.005	0.000	0.000	0.000	0.000
113	A	110	HIS	0	0.005	0.006	32.139	0.010	0.010	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.924	-0.970	33.474	0.090	0.090	0.000	0.000	0.000	0.000
115	A	112	LEU	0	-0.079	-0.040	32.993	0.000	0.000	0.000	0.000	0.000	0.000
116	A	113	GLY	0	-0.045	0.002	32.530	0.005	0.005	0.000	0.000	0.000	0.000
117	A	114	MET	0	-0.052	-0.013	26.942	0.013	0.013	0.000	0.000	0.000	0.000
118	A	115	ARG	1	0.868	0.920	27.019	-0.144	-0.144	0.000	0.000	0.000	0.000
119	A	116	GLN	0	-0.007	-0.006	20.659	0.018	0.018	0.000	0.000	0.000	0.000
120	A	117	ILE	0	0.001	0.014	24.019	0.015	0.015	0.000	0.000	0.000	0.000
121	A	118	VAL	0	-0.013	-0.018	17.600	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	119	LEU	0	-0.031	-0.010	21.048	0.002	0.002	0.000	0.000	0.000	0.000
123	A	120	SER	0	-0.009	-0.032	16.777	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	121	PRO	0	0.040	0.020	19.237	0.006	0.006	0.000	0.000	0.000	0.000
125	A	122	LEU	0	0.001	0.018	19.667	0.005	0.005	0.000	0.000	0.000	0.000
126	A	123	ARG	1	0.867	0.935	21.442	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	124	SER	0	0.069	0.026	22.840	0.001	0.001	0.000	0.000	0.000	0.000
128	A	125	GLY	0	-0.008	0.002	25.324	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	126	GLY	0	-0.011	-0.006	25.845	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.934	0.973	26.991	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	128	VAL	0	0.027	0.008	24.826	0.004	0.004	0.000	0.000	0.000	0.000
132	A	129	ILE	0	-0.031	-0.022	24.459	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	130	GLY	0	0.065	0.021	25.879	0.002	0.002	0.000	0.000	0.000	0.000
134	A	131	PHE	0	-0.059	-0.018	22.887	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	132	LEU	0	0.018	0.023	17.124	0.003	0.003	0.000	0.000	0.000	0.000
136	A	133	SER	0	-0.045	-0.030	20.876	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	134	PHE	0	0.009	-0.006	15.750	0.022	0.022	0.000	0.000	0.000	0.000
138	A	135	VAL	0	0.038	0.010	21.475	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	136	SER	0	-0.013	-0.024	21.785	0.033	0.033	0.000	0.000	0.000	0.000
140	A	137	ALA	0	0.063	0.037	24.405	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.966	-0.977	23.125	0.219	0.219	0.000	0.000	0.000	0.000
142	A	139	GLU	-1	-0.950	-0.991	23.141	0.161	0.161	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.907	0.967	17.815	-0.363	-0.363	0.000	0.000	0.000	0.000
144	A	141	LEU	0	0.024	0.001	16.424	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	142	TRP	0	0.012	0.012	12.938	0.099	0.099	0.000	0.000	0.000	0.000
146	A	143	SER	0	-0.040	-0.005	11.190	-0.103	-0.103	0.000	0.000	0.000	0.000
147	A	144	ASP	-1	-0.853	-0.953	13.262	0.057	0.057	0.000	0.000	0.000	0.000
148	A	145	GLY	0	-0.021	-0.015	9.135	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	146	ASP	-1	-0.803	-0.899	8.618	0.957	0.957	0.000	0.000	0.000	0.000
150	A	147	LYS	1	0.944	0.966	10.199	-0.094	-0.094	0.000	0.000	0.000	0.000
151	A	148	SER	0	0.000	-0.010	9.452	0.001	0.001	0.000	0.000	0.000	0.000
152	A	149	LEU	0	-0.010	0.001	4.386	-0.120	-0.057	-0.001	-0.003	-0.059	0.000
153	A	150	LEU	0	-0.006	0.007	8.592	0.023	0.023	0.000	0.000	0.000	0.000
154	A	151	SER	0	0.026	0.014	12.000	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	152	GLY	0	-0.017	-0.001	10.652	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	153	VAL	0	0.041	0.001	10.843	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	154	SER	0	0.005	0.002	12.300	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	155	SER	0	-0.038	0.002	14.683	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	156	SER	0	-0.036	-0.009	14.081	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	157	ILE	0	0.041	0.013	16.330	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	158	ALA	0	0.006	0.010	18.994	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	159	ILE	0	-0.010	0.010	19.592	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	160	ALA	0	0.026	0.032	21.012	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	161	VAL	0	-0.002	-0.014	22.870	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	162	SER	0	-0.082	-0.064	24.570	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	163	ASN	0	0.002	0.007	25.853	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	164	ALA	0	0.004	-0.002	27.379	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	165	LEU	0	0.033	0.001	28.228	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	166	ALA	0	-0.010	0.010	30.542	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.028	-0.025	31.127	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	168	GLU	-1	-0.896	-0.946	33.496	0.080	0.080	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.903	-0.956	34.981	0.044	0.044	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.023	-0.018	35.409	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	171	ARG	1	0.942	0.986	37.323	-0.080	-0.080	0.000	0.000	0.000	0.000
175	A	172	GLN	0	-0.097	-0.053	38.159	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	173	ARG	1	0.829	0.924	40.306	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	174	GLU	-1	-1.004	-0.978	42.622	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)