FMO DATABASE

FMODB ID: QVY8Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2043529.903586
FMO2-HF: Nuclear repulsion	1972027.542597
FMO2-HF: Total energy	-71502.36099
FMO2-MP2: Total energy	-71715.830385

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.
-7.921	-3.865	0.268	-1.749	-2.573	0.009

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 : 0.005 / q_NPA : -0.003

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	0.874	0.924	2.870	-5.020	-1.493	0.271	-1.662	-2.136	0.009
4	A	3	VAL	0	-0.004	-0.006	5.132	0.030	0.160	-0.001	-0.010	-0.118	0.000
5	A	4	LEU	0	0.021	0.021	8.558	-0.410	-0.410	0.000	0.000	0.000	0.000
6	A	5	ALA	0	-0.001	0.000	10.379	0.236	0.236	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.019	0.000	13.658	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	7	THR	0	-0.037	-0.053	16.412	0.061	0.061	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.045	0.002	19.767	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.064	-0.031	22.550	0.015	0.015	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.871	0.925	26.324	0.187	0.187	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.012	0.002	29.026	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.027	0.008	31.361	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.814	-0.868	28.812	-0.174	-0.174	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.018	0.002	27.396	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	15	GLY	0	-0.004	0.013	32.048	0.005	0.005	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.001	0.018	30.230	0.007	0.007	0.000	0.000	0.000	0.000
18	A	17	PHE	0	-0.002	-0.022	34.123	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.834	0.893	35.199	0.077	0.077	0.000	0.000	0.000	0.000
20	A	19	GLN	0	0.064	0.010	29.387	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.823	-0.888	33.224	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.831	-0.930	32.747	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.843	0.923	32.424	0.074	0.074	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.054	0.032	30.947	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.006	-0.010	27.329	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	25	TYR	0	0.003	0.020	27.464	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	26	TYR	0	0.045	0.022	26.692	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.007	0.001	24.158	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.847	0.916	22.925	0.107	0.107	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.913	0.977	22.113	0.116	0.116	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.020	0.019	21.057	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.021	-0.021	17.806	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.829	0.902	17.176	0.094	0.094	0.000	0.000	0.000	0.000
34	A	33	ASN	0	0.004	-0.002	17.168	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.836	0.915	14.324	0.442	0.442	0.000	0.000	0.000	0.000
36	A	35	LEU	0	0.002	0.001	12.931	-0.078	-0.078	0.000	0.000	0.000	0.000
37	A	36	ILE	0	0.023	0.011	12.389	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.024	0.024	11.950	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.005	-0.015	8.413	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.039	-0.013	7.627	-0.079	-0.079	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.865	-0.906	8.426	-0.111	-0.111	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-1.026	-1.009	5.552	-1.120	-1.120	0.000	0.000	0.000	0.000
43	A	42	GLY	0	-0.054	-0.024	3.890	-1.717	-1.479	0.000	-0.057	-0.181	0.000
44	A	43	LEU	0	-0.082	-0.035	4.916	1.349	1.362	-0.001	-0.003	-0.008	0.000
45	A	44	GLU	-1	-0.857	-0.905	6.720	2.060	2.060	0.000	0.000	0.000	0.000
46	A	45	TRP	0	-0.027	-0.026	8.819	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.023	0.025	10.699	-0.185	-0.185	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.014	-0.009	13.421	0.074	0.074	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.005	0.005	15.568	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.053	-0.061	19.050	0.015	0.015	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.061	0.034	22.303	0.025	0.025	0.000	0.000	0.000	0.000
52	A	51	GLN	0	-0.041	-0.020	24.059	0.017	0.017	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.044	0.014	25.784	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.003	-0.014	27.428	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.001	0.000	21.221	0.004	0.004	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.745	-0.814	20.603	-0.275	-0.275	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.007	0.014	21.802	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	TRP	0	-0.001	-0.023	23.803	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	ALA	0	0.020	0.015	18.465	0.004	0.004	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.021	0.021	19.420	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.747	-0.862	20.706	-0.109	-0.109	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.038	-0.024	20.118	0.012	0.012	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.060	0.022	16.911	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	TYR	0	-0.007	-0.030	18.384	0.015	0.015	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.871	-0.914	21.040	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.050	-0.026	16.391	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.026	-0.020	17.301	0.005	0.005	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.932	-0.916	18.622	0.006	0.006	0.000	0.000	0.000	0.000
69	A	68	GLH	0	-0.105	-0.095	18.239	0.011	0.011	0.000	0.000	0.000	0.000
70	A	69	TYR	0	-0.060	-0.048	12.504	0.016	0.016	0.000	0.000	0.000	0.000
71	A	70	PRO	0	0.018	0.013	15.368	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.929	-0.958	11.347	0.355	0.355	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.044	0.001	12.099	0.039	0.039	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.855	0.940	10.995	-0.343	-0.343	0.000	0.000	0.000	0.000
75	A	74	VAL	0	-0.012	-0.024	14.211	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.016	-0.004	15.893	0.027	0.027	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.001	-0.017	17.587	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.021	-0.008	17.531	0.023	0.023	0.000	0.000	0.000	0.000
79	A	78	THR	0	0.008	-0.007	21.390	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	79	PRO	0	-0.001	-0.006	24.676	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	80	PHE	0	-0.041	-0.011	26.080	0.006	0.006	0.000	0.000	0.000	0.000
82	A	81	TYR	0	0.013	0.005	29.290	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.781	-0.899	31.549	-0.068	-0.068	0.000	0.000	0.000	0.000
84	A	83	GLN	0	-0.069	-0.041	26.322	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.788	-0.897	31.601	-0.091	-0.091	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.815	0.906	33.259	0.074	0.074	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.032	-0.026	36.745	0.007	0.007	0.000	0.000	0.000	0.000
88	A	87	TRP	0	-0.059	-0.010	29.140	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.884	0.933	36.550	0.087	0.087	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.732	-0.873	37.133	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	90	PRO	0	0.006	0.002	36.771	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	91	ASN	0	-0.019	0.000	33.348	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.814	0.925	32.362	0.058	0.058	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.870	-0.933	32.692	-0.060	-0.060	0.000	0.000	0.000	0.000
95	A	94	GLN	0	-0.101	-0.063	27.937	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	TYR	0	-0.027	-0.037	27.828	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.917	-0.969	28.175	-0.063	-0.063	0.000	0.000	0.000	0.000
98	A	97	ALA	0	-0.013	0.000	29.289	0.005	0.005	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.014	-0.002	23.268	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.001	0.001	24.428	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.057	-0.013	25.715	0.007	0.007	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.042	-0.016	23.182	0.017	0.017	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.012	0.010	20.984	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.806	-0.890	17.455	0.014	0.014	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.043	-0.031	18.003	0.010	0.010	0.000	0.000	0.000	0.000
106	A	105	GLH	0	-0.021	-0.030	19.958	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.027	-0.006	22.156	0.015	0.015	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.017	-0.010	23.960	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.011	-0.006	20.871	0.007	0.007	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.041	-0.027	24.942	0.010	0.010	0.000	0.000	0.000	0.000
111	A	110	HIS	0	0.038	0.038	27.089	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.842	0.896	31.185	0.084	0.084	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.061	0.039	32.551	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	113	TYR	0	-0.026	-0.001	32.210	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.877	-0.915	33.739	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	115	SER	0	0.000	-0.013	33.119	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.028	0.002	30.991	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.011	0.009	28.074	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	118	GLN	0	0.086	0.035	27.397	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	119	PHE	0	0.034	0.013	25.927	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.898	0.960	24.387	0.179	0.179	0.000	0.000	0.000	0.000
122	A	121	GLN	0	0.010	-0.002	23.049	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.894	0.961	20.258	0.276	0.276	0.000	0.000	0.000	0.000
124	A	123	ASN	0	-0.003	-0.012	19.963	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	124	GLN	0	-0.016	-0.020	17.485	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	125	PHE	0	0.008	-0.002	17.149	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	126	PHE	0	0.065	0.014	15.685	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.022	0.032	13.494	-0.096	-0.096	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.872	-0.926	12.428	-0.500	-0.500	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.776	0.888	12.173	0.408	0.408	0.000	0.000	0.000	0.000
131	A	130	SER	0	0.001	0.004	9.834	0.055	0.055	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.820	-0.910	4.674	-2.875	-2.727	-0.001	-0.017	-0.130	0.000
133	A	132	GLY	0	0.032	0.003	6.423	-0.386	-0.386	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.067	-0.019	8.862	0.230	0.230	0.000	0.000	0.000	0.000
135	A	134	LEU	0	0.020	0.013	12.478	0.008	0.008	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.036	-0.027	14.656	0.068	0.068	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.010	0.010	18.286	0.011	0.011	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.041	-0.076	21.249	0.018	0.018	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.791	-0.910	22.498	-0.211	-0.211	0.000	0.000	0.000	0.000
140	A	139	PRO	0	-0.005	-0.017	23.033	0.009	0.009	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.919	-0.938	25.660	-0.135	-0.135	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.792	0.913	28.356	0.166	0.166	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.783	-0.833	26.996	-0.192	-0.192	0.000	0.000	0.000	0.000
144	A	143	GLY	0	0.034	0.014	27.689	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.050	-0.061	27.173	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	145	PRO	0	-0.007	0.006	22.193	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	146	LYS	1	0.884	0.934	22.371	0.183	0.183	0.000	0.000	0.000	0.000
148	A	147	TYR	0	-0.022	-0.013	23.184	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	148	MET	0	0.005	0.018	16.767	0.013	0.013	0.000	0.000	0.000	0.000
150	A	149	LEU	0	0.046	0.034	17.777	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.006	0.000	18.753	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	151	THR	0	-0.075	-0.049	18.414	0.014	0.014	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.026	0.014	14.702	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.807	-0.883	14.992	-0.474	-0.474	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.806	0.881	16.879	0.263	0.263	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.789	0.892	8.069	1.217	1.217	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.858	0.912	12.463	0.438	0.438	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.911	-0.955	13.639	-0.235	-0.235	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.126	-0.060	14.954	0.079	0.079	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.789	-0.892	10.175	-0.888	-0.888	0.000	0.000	0.000	0.000
161	A	160	GLY	0	-0.011	0.009	9.835	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.055	-0.034	8.506	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	162	PRO	0	0.019	0.023	5.811	0.307	0.307	0.000	0.000	0.000	0.000
164	A	163	ILE	0	-0.029	-0.019	9.102	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	164	TYR	0	0.004	0.003	7.668	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	PHE	0	0.011	-0.004	13.931	0.028	0.028	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.008	0.010	17.722	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.014	-0.036	20.340	0.026	0.026	0.000	0.000	0.000	0.000
169	A	168	MET	0	-0.018	-0.038	23.348	0.008	0.008	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.807	-0.863	25.180	-0.151	-0.151	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.780	-0.856	19.903	-0.301	-0.301	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.025	-0.006	23.172	0.009	0.009	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.727	0.833	25.670	0.154	0.154	0.000	0.000	0.000	0.000
174	A	173	VAL	0	0.030	0.016	23.590	0.011	0.011	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.029	-0.033	23.288	0.005	0.005	0.000	0.000	0.000	0.000
176	A	175	VAL	0	-0.069	-0.043	25.305	0.011	0.011	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.899	-0.933	28.563	-0.115	-0.115	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-1.058	-1.028	23.569	-0.150	-0.150	0.000	0.000	0.000	0.000

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