FMO DATABASE

FMODB ID: Q165Y

Calculation Name: 2QH9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QH9

Chain ID: A

ChEMBL ID:

UniProt ID: O28839

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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1948064.07061
FMO2-HF: Nuclear repulsion	1876418.678269
FMO2-HF: Total energy	-71645.392341
FMO2-MP2: Total energy	-71849.705091

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:GLY)

Summations of interaction energy for fragment #1(A:-2:GLY)

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.
-5.922	-3.14	4.813	-3.373	-4.221	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.030

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	-0.005	0.008	3.312	-2.640	-0.427	0.068	-1.194	-1.086	0.007
4	A	1	MET	0	0.038	0.029	2.075	-5.009	-4.888	4.727	-2.129	-2.720	-0.001
5	A	2	LYS	1	0.953	0.974	3.400	1.967	2.372	0.019	-0.038	-0.386	-0.001
6	A	3	LYS	1	0.910	0.954	6.027	0.026	0.026	0.000	0.000	0.000	0.000
7	A	4	TRP	0	0.004	0.004	6.316	0.004	0.004	0.000	0.000	0.000	0.000
8	A	5	ARG	1	0.832	0.897	8.729	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	6	PHE	0	-0.004	-0.007	6.783	0.011	0.011	0.000	0.000	0.000	0.000
10	A	7	LEU	0	0.010	0.011	12.945	0.029	0.029	0.000	0.000	0.000	0.000
11	A	8	GLY	0	0.014	-0.006	16.525	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	9	ILE	0	-0.032	-0.016	17.811	0.022	0.022	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.814	-0.934	21.340	-0.175	-0.175	0.000	0.000	0.000	0.000
14	A	11	ASP	-1	-0.834	-0.942	23.977	-0.092	-0.092	0.000	0.000	0.000	0.000
15	A	12	SER	0	0.000	0.015	27.849	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	13	PHE	0	0.010	0.005	31.060	0.003	0.003	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.779	-0.887	34.657	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	15	ASP	-1	-0.862	-0.922	38.212	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	16	ARG	1	0.789	0.882	40.396	0.047	0.047	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.822	0.895	35.964	0.057	0.057	0.000	0.000	0.000	0.000
21	A	18	CYS	0	0.005	0.036	32.053	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	19	CYS	0	-0.102	-0.020	31.678	0.002	0.002	0.000	0.000	0.000	0.000
23	A	20	VAL	0	0.054	0.006	26.157	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	21	VAL	0	-0.016	-0.004	24.385	0.007	0.007	0.000	0.000	0.000	0.000
25	A	22	GLY	0	0.018	0.003	22.066	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	23	CYS	0	-0.040	-0.008	19.829	0.009	0.009	0.000	0.000	0.000	0.000
27	A	24	VAL	0	0.023	0.002	16.669	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	25	THR	0	0.006	-0.002	14.475	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	26	CYS	0	-0.028	0.005	11.455	0.006	0.006	0.000	0.000	0.000	0.000
30	A	27	GLY	0	0.034	0.016	10.410	0.031	0.031	0.000	0.000	0.000	0.000
31	A	28	GLY	0	-0.029	-0.016	11.337	0.008	0.008	0.000	0.000	0.000	0.000
32	A	29	TYR	0	-0.017	0.005	14.172	0.037	0.037	0.000	0.000	0.000	0.000
33	A	30	VAL	0	0.025	0.002	16.529	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.838	-0.911	16.237	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	32	GLY	0	-0.033	-0.022	20.003	0.020	0.020	0.000	0.000	0.000	0.000
36	A	33	PHE	0	0.008	0.001	21.565	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.077	-0.029	21.849	0.011	0.011	0.000	0.000	0.000	0.000
38	A	35	TYR	0	0.027	-0.016	25.526	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.010	-0.018	28.298	0.009	0.009	0.000	0.000	0.000	0.000
40	A	37	GLU	-1	-0.768	-0.830	30.588	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	38	ILE	0	-0.067	-0.037	30.055	0.002	0.002	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.831	-0.914	33.721	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	40	ILE	0	0.026	0.015	35.756	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	41	ASP	-1	-0.830	-0.900	35.877	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	42	GLY	0	0.013	0.020	36.328	0.003	0.003	0.000	0.000	0.000	0.000
46	A	43	LEU	0	-0.036	-0.032	34.852	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.737	-0.842	33.815	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.042	0.020	29.070	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	46	THR	0	0.006	-0.001	27.216	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.813	-0.881	27.785	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.776	0.889	29.825	0.058	0.058	0.000	0.000	0.000	0.000
52	A	49	LEU	0	0.032	0.015	23.699	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	50	ILE	0	-0.023	0.001	25.113	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	51	SER	0	-0.018	-0.014	26.187	0.004	0.004	0.000	0.000	0.000	0.000
55	A	52	MET	0	-0.038	-0.011	23.783	0.005	0.005	0.000	0.000	0.000	0.000
56	A	53	VAL	0	-0.010	-0.009	20.962	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	ARG	1	0.930	0.953	23.545	0.040	0.040	0.000	0.000	0.000	0.000
58	A	55	ARG	1	0.896	0.961	25.949	0.064	0.064	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.013	0.008	20.742	0.005	0.005	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.949	0.967	22.816	0.044	0.044	0.000	0.000	0.000	0.000
61	A	58	PHE	0	0.024	0.009	18.218	0.008	0.008	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.844	0.915	18.235	0.011	0.011	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.802	-0.871	18.663	0.009	0.009	0.000	0.000	0.000	0.000
64	A	61	GLN	0	0.015	-0.007	15.696	0.005	0.005	0.000	0.000	0.000	0.000
65	A	62	ILE	0	-0.023	-0.008	13.787	0.002	0.002	0.000	0.000	0.000	0.000
66	A	63	LYS	1	0.775	0.873	10.021	0.035	0.035	0.000	0.000	0.000	0.000
67	A	64	CYS	0	-0.020	-0.002	10.707	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	65	ILE	0	0.018	0.020	12.674	0.001	0.001	0.000	0.000	0.000	0.000
69	A	66	PHE	0	-0.025	-0.020	10.243	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	67	LEU	0	0.043	0.023	16.476	0.022	0.022	0.000	0.000	0.000	0.000
71	A	68	PRO	0	0.021	0.021	19.587	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	69	GLY	0	0.028	-0.008	21.784	0.004	0.004	0.000	0.000	0.000	0.000
73	A	70	ILE	0	-0.004	-0.004	23.574	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	71	THR	0	-0.052	-0.034	25.145	0.011	0.011	0.000	0.000	0.000	0.000
75	A	72	LEU	0	-0.023	-0.009	24.919	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	73	GLY	0	0.051	-0.008	28.976	0.006	0.006	0.000	0.000	0.000	0.000
77	A	74	GLY	0	-0.006	0.022	31.982	0.006	0.006	0.000	0.000	0.000	0.000
78	A	75	PHE	0	-0.033	-0.027	31.941	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	76	ASN	0	-0.039	-0.019	32.192	0.003	0.003	0.000	0.000	0.000	0.000
80	A	77	LEU	0	-0.005	-0.001	29.187	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	78	VAL	0	0.000	-0.017	24.272	0.004	0.004	0.000	0.000	0.000	0.000
82	A	79	ASP	-1	-0.739	-0.876	25.894	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	80	ILE	0	0.011	-0.008	20.212	0.002	0.002	0.000	0.000	0.000	0.000
84	A	81	GLN	0	-0.009	-0.010	21.202	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	82	ARG	1	0.723	0.832	23.256	0.061	0.061	0.000	0.000	0.000	0.000
86	A	83	VAL	0	0.024	0.013	20.655	0.006	0.006	0.000	0.000	0.000	0.000
87	A	84	TYR	0	-0.007	0.034	17.193	0.009	0.009	0.000	0.000	0.000	0.000
88	A	85	ARG	1	0.819	0.909	20.611	0.069	0.069	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.857	-0.934	23.705	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.073	-0.059	20.596	0.003	0.003	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.908	0.959	19.464	0.025	0.025	0.000	0.000	0.000	0.000
92	A	89	ILE	0	-0.018	0.009	14.848	0.001	0.001	0.000	0.000	0.000	0.000
93	A	90	PRO	0	-0.016	0.001	12.780	0.004	0.004	0.000	0.000	0.000	0.000
94	A	91	VAL	0	0.020	-0.002	15.239	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	92	VAL	0	-0.028	-0.019	12.373	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	93	VAL	0	0.011	0.028	15.682	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	94	VAL	0	-0.022	-0.027	14.664	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	95	MET	0	0.044	0.033	17.683	0.020	0.020	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.914	0.937	19.547	0.208	0.208	0.000	0.000	0.000	0.000
100	A	97	ARG	1	0.897	0.934	20.738	0.156	0.156	0.000	0.000	0.000	0.000
101	A	98	LYS	1	0.989	1.011	24.061	0.096	0.096	0.000	0.000	0.000	0.000
102	A	99	PRO	0	0.030	0.022	24.537	0.006	0.006	0.000	0.000	0.000	0.000
103	A	100	ASP	-1	-0.848	-0.924	27.514	-0.077	-0.077	0.000	0.000	0.000	0.000
104	A	101	MET	0	0.000	-0.023	28.728	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	102	GLU	-1	-0.920	-0.948	31.749	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	103	GLU	-1	-0.953	-0.973	34.366	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	104	PHE	0	0.001	0.010	31.688	0.002	0.002	0.000	0.000	0.000	0.000
108	A	105	ASP	-1	-0.785	-0.883	34.290	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	106	SER	0	-0.094	-0.068	36.597	0.004	0.004	0.000	0.000	0.000	0.000
110	A	107	ALA	0	0.027	0.025	37.422	0.003	0.003	0.000	0.000	0.000	0.000
111	A	108	MET	0	0.001	0.007	34.336	0.001	0.001	0.000	0.000	0.000	0.000
112	A	109	ARG	1	0.882	0.925	37.784	0.050	0.050	0.000	0.000	0.000	0.000
113	A	110	ASN	0	-0.110	-0.047	40.801	0.005	0.005	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.020	0.009	37.636	0.001	0.001	0.000	0.000	0.000	0.000
115	A	112	GLU	-1	-0.922	-0.961	41.224	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	113	ASN	0	0.001	-0.016	39.116	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	114	TYR	0	0.041	0.007	37.914	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.811	-0.893	37.461	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	116	LEU	0	-0.076	-0.027	33.806	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	117	ARG	1	0.804	0.887	33.682	0.052	0.052	0.000	0.000	0.000	0.000
121	A	118	ARG	1	0.831	0.864	32.689	0.043	0.043	0.000	0.000	0.000	0.000
122	A	119	LYS	1	1.000	1.003	32.069	0.043	0.043	0.000	0.000	0.000	0.000
123	A	120	ILE	0	-0.057	-0.030	28.174	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	121	VAL	0	0.008	-0.005	28.087	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	122	GLU	-1	-0.855	-0.893	28.038	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	123	VAL	0	-0.068	-0.037	26.711	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.027	-0.009	23.889	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	125	GLY	0	0.013	0.012	22.753	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	126	GLU	-1	-0.878	-0.929	22.110	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	127	ILE	0	-0.007	-0.008	21.558	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	128	HIS	0	-0.031	-0.018	17.774	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.854	0.907	18.760	0.143	0.143	0.000	0.000	0.000	0.000
133	A	130	ILE	0	-0.004	-0.006	13.426	0.003	0.003	0.000	0.000	0.000	0.000
134	A	131	GLY	0	-0.001	0.018	15.038	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	132	ASP	-1	-0.888	-0.938	16.566	-0.154	-0.154	0.000	0.000	0.000	0.000
136	A	133	ILE	0	-0.090	-0.041	14.026	0.004	0.004	0.000	0.000	0.000	0.000
137	A	134	TYR	0	0.034	0.002	17.841	0.005	0.005	0.000	0.000	0.000	0.000
138	A	135	ILE	0	-0.045	-0.023	14.028	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	136	GLN	0	0.028	0.013	18.015	0.016	0.016	0.000	0.000	0.000	0.000
140	A	137	THR	0	-0.058	-0.041	15.298	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.058	0.040	17.198	0.025	0.025	0.000	0.000	0.000	0.000
142	A	139	GLY	0	0.012	-0.009	16.586	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	140	LEU	0	-0.042	-0.016	10.722	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	141	THR	0	0.000	-0.025	13.022	0.004	0.004	0.000	0.000	0.000	0.000
145	A	142	PRO	0	0.068	0.029	13.305	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	143	SER	0	0.055	0.006	10.898	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.873	-0.892	8.696	-0.323	-0.323	0.000	0.000	0.000	0.000
148	A	145	ALA	0	0.054	0.027	8.538	-0.182	-0.182	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.819	-0.876	9.666	-0.484	-0.484	0.000	0.000	0.000	0.000
150	A	147	LYS	1	0.835	0.910	4.930	0.448	0.448	0.000	0.000	0.000	0.000
151	A	148	LEU	0	0.038	0.005	5.590	-0.470	-0.470	0.000	0.000	0.000	0.000
152	A	149	VAL	0	0.037	0.023	7.463	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	150	LYS	1	0.833	0.902	6.104	0.553	0.553	0.000	0.000	0.000	0.000
154	A	151	ALA	0	-0.066	-0.033	4.273	-0.180	-0.137	-0.001	-0.012	-0.029	0.000
155	A	152	SER	0	0.008	-0.002	5.848	0.216	0.216	0.000	0.000	0.000	0.000
156	A	153	LEU	0	-0.039	0.000	9.170	0.171	0.171	0.000	0.000	0.000	0.000
157	A	154	ILE	0	-0.015	-0.004	10.245	-0.076	-0.076	0.000	0.000	0.000	0.000
158	A	155	LYS	1	0.945	0.960	12.940	0.243	0.243	0.000	0.000	0.000	0.000
159	A	156	GLY	0	0.031	0.018	15.189	0.039	0.039	0.000	0.000	0.000	0.000
160	A	157	ASN	0	0.017	0.011	14.503	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	158	MET	0	0.023	0.017	15.761	0.005	0.005	0.000	0.000	0.000	0.000
162	A	159	PRO	0	0.031	0.021	13.067	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	160	GLU	-1	-0.767	-0.853	13.513	-0.242	-0.242	0.000	0.000	0.000	0.000
164	A	161	PRO	0	-0.035	-0.017	14.334	0.041	0.041	0.000	0.000	0.000	0.000
165	A	162	VAL	0	0.011	0.023	16.986	0.026	0.026	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.793	0.876	18.090	0.260	0.260	0.000	0.000	0.000	0.000
167	A	164	ILE	0	-0.021	-0.017	18.630	0.023	0.023	0.000	0.000	0.000	0.000
168	A	165	SER	0	0.006	-0.023	21.211	0.022	0.022	0.000	0.000	0.000	0.000
169	A	166	HIS	0	0.013	0.023	22.713	0.009	0.009	0.000	0.000	0.000	0.000
170	A	167	LEU	0	-0.027	-0.001	23.422	0.012	0.012	0.000	0.000	0.000	0.000
171	A	168	VAL	0	-0.017	-0.008	25.642	0.011	0.011	0.000	0.000	0.000	0.000
172	A	169	ALA	0	0.050	0.015	27.143	0.009	0.009	0.000	0.000	0.000	0.000
173	A	170	SER	0	-0.017	-0.031	28.085	0.008	0.008	0.000	0.000	0.000	0.000
174	A	171	ALA	0	-0.029	-0.011	30.276	0.006	0.006	0.000	0.000	0.000	0.000
175	A	172	ILE	0	-0.038	-0.012	30.355	0.006	0.006	0.000	0.000	0.000	0.000
176	A	173	ILE	0	-0.038	0.000	33.510	0.005	0.005	0.000	0.000	0.000	0.000
177	A	174	HIS	0	-0.035	-0.007	32.859	0.007	0.007	0.000	0.000	0.000	0.000
178	A	175	GLY	0	-0.093	-0.055	36.089	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:-2:GLY)