FMO DATABASE

FMODB ID: R8918

Calculation Name: 2NX2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NX2

Chain ID: A

ChEMBL ID:

UniProt ID: P50838

Base Structure: X-ray

Registration Date: 2023-09-21

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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2037866.176207
FMO2-HF: Nuclear repulsion	1966364.31196
FMO2-HF: Total energy	-71501.864247
FMO2-MP2: Total energy	-71715.407116

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-8.022	-4.43	0.042	-1.553	-2.08	0.003

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.011

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	2	LYS	1	0.901	0.947	3.258	-3.317	-0.462	0.036	-1.235	-1.655	0.005
4	A	3	VAL	0	-0.007	-0.003	5.402	0.099	0.204	-0.001	-0.007	-0.097	0.000
5	A	4	LEU	0	0.022	0.017	8.739	-0.381	-0.381	0.000	0.000	0.000	0.000
6	A	5	ALA	0	-0.008	-0.003	10.542	0.215	0.215	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.020	0.011	13.853	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	7	THR	0	-0.039	-0.060	16.541	0.061	0.061	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.048	0.002	19.891	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.082	-0.039	22.699	0.013	0.013	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.885	0.939	26.475	0.185	0.185	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.039	0.007	29.057	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.001	-0.010	31.496	0.003	0.003	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.811	-0.860	28.964	-0.173	-0.173	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.041	0.019	27.308	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	15	GLY	0	-0.012	0.012	31.946	0.005	0.005	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.005	0.016	30.196	0.006	0.006	0.000	0.000	0.000	0.000
18	A	17	PHE	0	-0.013	-0.028	33.913	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.912	0.958	35.715	0.077	0.077	0.000	0.000	0.000	0.000
20	A	19	GLN	0	0.046	0.017	29.237	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.905	-0.948	33.092	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.832	-0.941	32.918	-0.099	-0.099	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.853	0.927	32.354	0.073	0.073	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.086	0.036	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.017	0.021	27.554	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	25	TYR	0	0.008	0.019	27.512	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	26	TYR	0	0.037	0.010	26.647	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.016	-0.001	24.109	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.866	0.925	22.998	0.111	0.111	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.923	0.975	21.791	0.112	0.112	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.035	0.022	21.088	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.026	-0.024	17.851	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.812	0.891	17.029	0.097	0.097	0.000	0.000	0.000	0.000
34	A	33	ASN	0	0.018	0.005	16.648	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.876	0.946	13.332	0.467	0.467	0.000	0.000	0.000	0.000
36	A	35	LEU	0	0.010	0.001	12.641	-0.077	-0.077	0.000	0.000	0.000	0.000
37	A	36	ILE	0	0.023	0.017	11.814	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.016	0.017	11.801	0.007	0.007	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.007	-0.019	8.168	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.039	-0.015	7.152	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.899	-0.939	8.296	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-1.034	-1.011	5.088	-1.243	-1.243	0.000	0.000	0.000	0.000
43	A	42	GLY	0	-0.050	-0.026	3.412	-2.736	-2.113	0.008	-0.308	-0.323	-0.002
44	A	43	LEU	0	-0.060	-0.025	4.801	1.151	1.160	-0.001	-0.003	-0.005	0.000
45	A	44	GLU	-1	-0.875	-0.922	6.974	1.509	1.509	0.000	0.000	0.000	0.000
46	A	45	TRP	0	-0.012	-0.018	8.911	-0.089	-0.089	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.028	0.029	10.750	-0.161	-0.161	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.017	-0.008	13.525	0.064	0.064	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.013	-0.001	15.812	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.062	-0.066	19.187	0.012	0.012	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.057	0.029	22.341	0.024	0.024	0.000	0.000	0.000	0.000
52	A	51	GLN	0	-0.016	0.006	24.355	0.024	0.024	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.036	0.007	25.938	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.002	-0.009	27.439	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.014	0.010	21.280	0.002	0.002	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.745	-0.821	20.846	-0.277	-0.277	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.018	0.017	21.903	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	57	TRP	0	-0.012	-0.026	23.885	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	ALA	0	0.021	0.008	18.625	0.005	0.005	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.005	0.012	19.350	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.752	-0.873	20.649	-0.114	-0.114	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.035	-0.018	20.011	0.012	0.012	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.063	0.016	16.916	0.008	0.008	0.000	0.000	0.000	0.000
64	A	63	TYR	0	-0.021	-0.036	18.266	0.014	0.014	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.871	-0.901	21.122	-0.088	-0.088	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.050	-0.026	16.071	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.013	-0.020	17.352	0.006	0.006	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.914	-0.907	18.639	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	68	GLH	0	-0.109	-0.092	18.381	0.010	0.010	0.000	0.000	0.000	0.000
70	A	69	TYR	0	-0.051	-0.021	12.703	0.013	0.013	0.000	0.000	0.000	0.000
71	A	70	PRO	0	0.020	0.010	15.476	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.921	-0.950	11.975	0.288	0.288	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.065	-0.013	12.409	0.027	0.027	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.862	0.940	11.295	-0.237	-0.237	0.000	0.000	0.000	0.000
75	A	74	VAL	0	-0.004	-0.019	14.360	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.012	-0.005	16.359	0.028	0.028	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.003	-0.013	17.957	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.032	-0.010	17.975	0.021	0.021	0.000	0.000	0.000	0.000
79	A	78	THR	0	0.021	0.001	21.763	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	79	PRO	0	-0.003	-0.010	24.918	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	PHE	0	-0.046	-0.019	25.998	0.005	0.005	0.000	0.000	0.000	0.000
82	A	81	TYR	0	-0.008	-0.017	29.312	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.792	-0.895	31.877	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	83	GLN	0	-0.069	-0.040	26.467	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.799	-0.907	31.860	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.834	0.913	33.472	0.086	0.086	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.023	-0.028	36.879	0.007	0.007	0.000	0.000	0.000	0.000
88	A	87	TRP	0	-0.065	-0.010	29.128	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.905	0.942	36.477	0.091	0.091	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.820	-0.925	37.274	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	90	PRO	0	0.002	-0.007	37.076	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	91	ASN	0	-0.005	0.006	33.528	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.893	0.969	32.617	0.066	0.066	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.868	-0.922	33.043	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	94	GLN	0	-0.111	-0.071	28.019	0.004	0.004	0.000	0.000	0.000	0.000
96	A	95	TYR	0	-0.032	-0.038	27.897	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.918	-0.967	28.398	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	97	ALA	0	-0.014	0.005	29.357	0.003	0.003	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.010	-0.006	23.291	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.010	-0.009	24.574	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.055	-0.003	25.921	0.006	0.006	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.031	-0.013	23.168	0.017	0.017	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.035	0.004	21.148	0.003	0.003	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.800	-0.882	17.836	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.056	-0.041	18.533	0.004	0.004	0.000	0.000	0.000	0.000
106	A	105	GLH	0	0.001	-0.027	20.464	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.036	-0.004	22.621	0.015	0.015	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.015	-0.013	24.410	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.013	-0.011	20.881	0.008	0.008	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.029	-0.010	25.035	0.011	0.011	0.000	0.000	0.000	0.000
111	A	110	HIS	0	0.038	0.033	27.792	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.854	0.902	31.497	0.092	0.092	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.058	0.040	32.504	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	113	TYR	0	-0.031	-0.010	32.171	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.878	-0.914	33.541	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	115	SER	0	0.009	-0.007	33.279	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.026	-0.001	31.262	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.016	0.000	28.317	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	118	GLN	0	0.097	0.047	27.611	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	119	PHE	0	0.028	0.017	26.070	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.912	0.963	24.372	0.176	0.176	0.000	0.000	0.000	0.000
122	A	121	GLN	0	0.010	-0.004	23.173	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.906	0.979	20.547	0.276	0.276	0.000	0.000	0.000	0.000
124	A	123	ASN	0	-0.001	-0.018	19.974	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	124	GLN	0	-0.027	-0.015	17.341	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	125	PHE	0	0.014	0.005	17.209	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	126	PHE	0	0.061	0.007	15.793	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.029	0.021	13.544	-0.089	-0.089	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.839	-0.901	12.369	-0.540	-0.540	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.773	0.875	11.915	0.335	0.335	0.000	0.000	0.000	0.000
131	A	130	SER	0	-0.019	0.009	10.118	0.005	0.005	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.805	-0.902	4.971	-2.778	-2.778	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.035	-0.001	6.526	-0.377	-0.377	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.060	-0.013	8.968	0.210	0.210	0.000	0.000	0.000	0.000
135	A	134	LEU	0	0.016	0.012	12.640	0.004	0.004	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.035	-0.033	14.550	0.066	0.066	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.015	0.012	18.316	0.011	0.011	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.009	-0.039	21.262	0.021	0.021	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.779	-0.910	22.807	-0.201	-0.201	0.000	0.000	0.000	0.000
140	A	139	PRO	0	-0.019	-0.024	23.038	0.008	0.008	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.910	-0.930	25.731	-0.128	-0.128	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.795	0.914	28.867	0.158	0.158	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.825	-0.888	27.014	-0.176	-0.176	0.000	0.000	0.000	0.000
144	A	143	GLY	0	0.034	0.020	27.985	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.091	-0.099	27.424	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	145	PRO	0	0.000	0.009	22.232	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	146	LYS	1	0.877	0.936	22.273	0.175	0.175	0.000	0.000	0.000	0.000
148	A	147	TYR	0	-0.039	-0.024	23.028	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	148	MET	0	0.006	0.001	16.861	0.012	0.012	0.000	0.000	0.000	0.000
150	A	149	LEU	0	0.058	0.040	17.691	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.020	0.019	18.504	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	151	THR	0	-0.078	-0.043	18.028	0.013	0.013	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.034	0.018	14.534	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.820	-0.901	14.788	-0.446	-0.446	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.901	0.955	16.825	0.260	0.260	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.802	0.895	8.191	1.217	1.217	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.850	0.923	12.205	0.398	0.398	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-1.018	-1.027	13.280	-0.238	-0.238	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.084	-0.025	14.675	0.065	0.065	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.791	-0.903	10.096	-0.863	-0.863	0.000	0.000	0.000	0.000
161	A	160	GLY	0	-0.017	0.002	9.292	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.051	-0.038	8.182	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	162	PRO	0	-0.002	0.012	6.178	0.301	0.301	0.000	0.000	0.000	0.000
164	A	163	ILE	0	-0.024	-0.018	9.337	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	164	TYR	0	-0.008	-0.007	7.671	0.018	0.018	0.000	0.000	0.000	0.000
166	A	165	PHE	0	0.017	-0.003	14.040	0.026	0.026	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.013	0.000	17.699	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.024	-0.045	20.095	0.023	0.023	0.000	0.000	0.000	0.000
169	A	168	MET	0	-0.031	-0.042	23.250	0.008	0.008	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.832	-0.891	25.326	-0.147	-0.147	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.786	-0.864	20.622	-0.272	-0.272	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.027	-0.014	23.472	0.008	0.008	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.757	0.864	25.740	0.149	0.149	0.000	0.000	0.000	0.000
174	A	173	VAL	0	0.035	0.019	23.949	0.011	0.011	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.054	-0.039	23.642	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	VAL	0	-0.073	-0.042	25.502	0.010	0.010	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.935	-0.951	28.698	-0.110	-0.110	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-1.043	-1.006	23.973	-0.142	-0.142	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)