FMO DATABASE

FMODB ID: 8J1LY

Calculation Name: 2QH9-A-Xray316

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1943447.137753
FMO2-HF: Nuclear repulsion	1871783.897029
FMO2-HF: Total energy	-71663.240724
FMO2-MP2: Total energy	-71867.736726

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.
-8.687	-5.059	3.505	-3.014	-4.118	0.011

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 : 0.045 / q_NPA : 0.021

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	-0.019	-0.010	3.265	-2.567	-0.258	0.187	-1.223	-1.273	0.009
4	A	1	MET	0	0.026	0.029	2.161	-6.174	-5.281	3.304	-1.714	-2.482	0.002
5	A	2	LYS	1	0.982	0.999	3.581	1.060	1.447	0.014	-0.067	-0.334	0.000
6	A	3	LYS	1	0.930	0.965	6.167	-0.552	-0.552	0.000	0.000	0.000	0.000
7	A	4	TRP	0	-0.026	-0.007	6.215	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	5	ARG	1	0.825	0.889	8.868	-0.182	-0.182	0.000	0.000	0.000	0.000
9	A	6	PHE	0	0.016	0.015	7.063	0.002	0.002	0.000	0.000	0.000	0.000
10	A	7	LEU	0	0.005	0.010	13.180	0.024	0.024	0.000	0.000	0.000	0.000
11	A	8	GLY	0	0.008	-0.002	16.509	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	9	ILE	0	-0.031	-0.018	18.051	0.021	0.021	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.835	-0.929	21.590	-0.135	-0.135	0.000	0.000	0.000	0.000
14	A	11	ASP	-1	-0.849	-0.925	24.245	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	12	SER	0	-0.006	0.002	28.018	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	13	PHE	0	0.003	-0.019	31.211	0.003	0.003	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.811	-0.894	34.667	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	15	ASP	-1	-0.935	-0.970	38.177	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	16	ARG	1	0.891	0.944	40.489	0.033	0.033	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.882	0.950	36.318	0.037	0.037	0.000	0.000	0.000	0.000
21	A	18	CYS	0	0.010	0.043	32.284	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	19	CYS	0	-0.080	-0.015	31.660	0.002	0.002	0.000	0.000	0.000	0.000
23	A	20	VAL	0	0.037	0.011	26.394	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	21	VAL	0	-0.013	-0.006	24.594	0.007	0.007	0.000	0.000	0.000	0.000
25	A	22	GLY	0	0.001	-0.008	22.186	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	23	CYS	0	-0.025	-0.002	20.098	0.008	0.008	0.000	0.000	0.000	0.000
27	A	24	VAL	0	0.030	0.007	16.539	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	25	THR	0	-0.002	0.001	14.560	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	26	CYS	0	-0.008	0.016	11.865	0.023	0.023	0.000	0.000	0.000	0.000
30	A	27	GLY	0	0.037	0.017	10.751	0.023	0.023	0.000	0.000	0.000	0.000
31	A	28	GLY	0	-0.028	-0.017	11.701	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	29	TYR	0	-0.026	-0.001	14.411	0.014	0.014	0.000	0.000	0.000	0.000
33	A	30	VAL	0	0.043	0.005	17.081	0.006	0.006	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.859	-0.930	16.941	0.048	0.048	0.000	0.000	0.000	0.000
35	A	32	GLY	0	-0.028	-0.015	20.281	0.013	0.013	0.000	0.000	0.000	0.000
36	A	33	PHE	0	0.007	0.003	21.820	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.090	-0.039	22.370	0.010	0.010	0.000	0.000	0.000	0.000
38	A	35	TYR	0	0.017	-0.025	25.757	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.041	-0.034	28.675	0.008	0.008	0.000	0.000	0.000	0.000
40	A	37	GLU	-1	-0.797	-0.862	30.917	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	38	ILE	0	-0.097	-0.049	30.373	0.002	0.002	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.848	-0.919	33.916	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	40	ILE	0	0.004	-0.006	35.611	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	41	ASP	-1	-0.856	-0.921	35.675	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	42	GLY	0	0.001	0.012	36.234	0.002	0.002	0.000	0.000	0.000	0.000
46	A	43	LEU	0	-0.012	-0.029	35.125	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.741	-0.845	34.187	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.019	0.019	29.166	0.000	0.000	0.000	0.000	0.000	0.000
49	A	46	THR	0	0.000	-0.003	26.997	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.816	-0.905	28.186	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.784	0.876	29.951	0.038	0.038	0.000	0.000	0.000	0.000
52	A	49	LEU	0	0.019	0.007	23.612	0.001	0.001	0.000	0.000	0.000	0.000
53	A	50	ILE	0	-0.015	0.004	25.137	0.001	0.001	0.000	0.000	0.000	0.000
54	A	51	SER	0	-0.037	-0.025	26.271	0.006	0.006	0.000	0.000	0.000	0.000
55	A	52	MET	0	-0.033	-0.010	24.117	0.006	0.006	0.000	0.000	0.000	0.000
56	A	53	VAL	0	0.022	0.014	21.225	0.004	0.004	0.000	0.000	0.000	0.000
57	A	54	ARG	1	0.896	0.934	23.887	0.016	0.016	0.000	0.000	0.000	0.000
58	A	55	ARG	1	0.958	1.001	26.061	0.033	0.033	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.011	0.015	20.947	0.006	0.006	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.957	0.971	23.308	0.000	0.000	0.000	0.000	0.000	0.000
61	A	58	PHE	0	0.021	-0.005	18.395	0.008	0.008	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.957	0.990	18.518	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.902	-0.943	18.691	0.054	0.054	0.000	0.000	0.000	0.000
64	A	61	GLN	0	-0.067	-0.049	15.529	0.013	0.013	0.000	0.000	0.000	0.000
65	A	62	ILE	0	-0.064	-0.021	14.070	0.012	0.012	0.000	0.000	0.000	0.000
66	A	63	LYS	1	0.910	0.952	9.714	-0.178	-0.178	0.000	0.000	0.000	0.000
67	A	64	CYS	0	-0.016	-0.002	10.911	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	65	ILE	0	0.019	0.016	12.938	0.010	0.010	0.000	0.000	0.000	0.000
69	A	66	PHE	0	-0.050	-0.033	10.329	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	67	LEU	0	0.044	0.010	16.447	0.022	0.022	0.000	0.000	0.000	0.000
71	A	68	PRO	0	0.020	0.020	19.374	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	69	GLY	0	0.037	-0.002	21.668	0.003	0.003	0.000	0.000	0.000	0.000
73	A	70	ILE	0	-0.008	-0.011	23.464	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	71	THR	0	-0.051	-0.029	25.447	0.010	0.010	0.000	0.000	0.000	0.000
75	A	72	LEU	0	-0.008	-0.007	25.288	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	73	GLY	0	0.031	-0.027	29.190	0.005	0.005	0.000	0.000	0.000	0.000
77	A	74	GLY	0	0.035	0.041	31.859	0.004	0.004	0.000	0.000	0.000	0.000
78	A	75	PHE	0	-0.042	-0.014	32.284	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	76	ASN	0	-0.022	-0.009	31.934	0.003	0.003	0.000	0.000	0.000	0.000
80	A	77	LEU	0	-0.010	0.014	29.745	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	78	VAL	0	-0.027	-0.031	24.398	0.004	0.004	0.000	0.000	0.000	0.000
82	A	79	ASP	-1	-0.828	-0.927	26.319	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	80	ILE	0	0.022	-0.012	20.322	0.003	0.003	0.000	0.000	0.000	0.000
84	A	81	GLN	0	0.028	0.014	21.182	0.006	0.006	0.000	0.000	0.000	0.000
85	A	82	ARG	1	0.805	0.901	23.549	0.043	0.043	0.000	0.000	0.000	0.000
86	A	83	VAL	0	0.030	0.016	21.031	0.007	0.007	0.000	0.000	0.000	0.000
87	A	84	TYR	0	-0.016	0.021	17.309	0.007	0.007	0.000	0.000	0.000	0.000
88	A	85	ARG	1	0.911	0.950	20.799	0.052	0.052	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.887	-0.947	23.559	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.079	-0.050	20.571	0.006	0.006	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.919	0.967	19.630	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	89	ILE	0	-0.020	0.004	15.112	0.007	0.007	0.000	0.000	0.000	0.000
93	A	90	PRO	0	-0.018	-0.004	12.812	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	91	VAL	0	0.028	0.011	15.504	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	92	VAL	0	-0.014	-0.017	12.210	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	93	VAL	0	-0.008	0.015	15.688	0.003	0.003	0.000	0.000	0.000	0.000
97	A	94	VAL	0	-0.016	-0.022	14.757	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	95	MET	0	0.051	0.037	17.833	0.019	0.019	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.878	0.904	18.937	0.178	0.178	0.000	0.000	0.000	0.000
100	A	97	ARG	1	0.901	0.947	21.242	0.134	0.134	0.000	0.000	0.000	0.000
101	A	98	LYS	1	0.980	0.989	24.518	0.097	0.097	0.000	0.000	0.000	0.000
102	A	99	PRO	0	0.028	0.022	24.662	0.006	0.006	0.000	0.000	0.000	0.000
103	A	100	ASP	-1	-0.814	-0.906	27.751	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	101	MET	0	-0.030	-0.041	28.842	0.000	0.000	0.000	0.000	0.000	0.000
105	A	102	GLU	-1	-0.922	-0.949	31.682	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	103	GLU	-1	-0.937	-0.962	34.580	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	104	PHE	0	-0.001	0.030	31.902	0.003	0.003	0.000	0.000	0.000	0.000
108	A	105	ASP	-1	-0.808	-0.887	34.582	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	106	SER	0	-0.120	-0.103	36.587	0.004	0.004	0.000	0.000	0.000	0.000
110	A	107	ALA	0	-0.002	0.004	37.456	0.003	0.003	0.000	0.000	0.000	0.000
111	A	108	MET	0	-0.022	-0.004	34.100	0.002	0.002	0.000	0.000	0.000	0.000
112	A	109	ARG	1	0.936	0.969	38.061	0.042	0.042	0.000	0.000	0.000	0.000
113	A	110	ASN	0	-0.063	-0.026	41.065	0.004	0.004	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.012	0.010	37.762	0.001	0.001	0.000	0.000	0.000	0.000
115	A	112	GLU	-1	-0.916	-0.958	41.349	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	113	ASN	0	-0.011	-0.020	39.332	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	114	TYR	0	0.020	-0.015	37.671	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.877	-0.945	37.882	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	116	LEU	0	-0.063	-0.019	33.817	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	117	ARG	1	0.826	0.886	33.963	0.041	0.041	0.000	0.000	0.000	0.000
121	A	118	ARG	1	1.014	1.006	33.041	0.036	0.036	0.000	0.000	0.000	0.000
122	A	119	LYS	1	0.984	0.997	32.068	0.034	0.034	0.000	0.000	0.000	0.000
123	A	120	ILE	0	-0.059	-0.032	28.386	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	121	VAL	0	0.018	0.001	28.337	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	122	GLU	-1	-0.942	-0.964	28.244	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	123	VAL	0	-0.080	-0.041	26.690	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.066	-0.029	23.972	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	125	GLY	0	0.006	0.009	22.876	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	126	GLU	-1	-0.941	-0.973	22.032	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	127	ILE	0	-0.017	-0.006	21.875	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	128	HIS	0	0.013	0.001	17.866	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.940	0.977	18.866	0.132	0.132	0.000	0.000	0.000	0.000
133	A	130	ILE	0	0.011	0.000	13.155	0.002	0.002	0.000	0.000	0.000	0.000
134	A	131	GLY	0	-0.021	-0.007	15.517	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	132	ASP	-1	-0.920	-0.964	16.373	-0.154	-0.154	0.000	0.000	0.000	0.000
136	A	133	ILE	0	-0.108	-0.047	14.192	0.009	0.009	0.000	0.000	0.000	0.000
137	A	134	TYR	0	0.008	-0.008	18.334	0.004	0.004	0.000	0.000	0.000	0.000
138	A	135	ILE	0	-0.010	-0.016	14.137	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	136	GLN	0	0.030	0.020	18.117	0.014	0.014	0.000	0.000	0.000	0.000
140	A	137	THR	0	-0.056	-0.028	15.337	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.047	0.033	17.397	0.022	0.022	0.000	0.000	0.000	0.000
142	A	139	GLY	0	0.009	-0.006	16.907	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	140	LEU	0	-0.042	-0.016	11.032	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	141	THR	0	0.018	0.002	12.862	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	142	PRO	0	0.087	0.030	13.393	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	143	SER	0	0.013	0.013	11.045	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.877	-0.945	8.821	-0.315	-0.315	0.000	0.000	0.000	0.000
148	A	145	ALA	0	0.037	0.025	8.791	-0.142	-0.142	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.847	-0.912	9.302	-0.470	-0.470	0.000	0.000	0.000	0.000
150	A	147	LYS	1	0.887	0.933	5.002	0.433	0.433	0.000	0.000	0.000	0.000
151	A	148	LEU	0	0.050	0.004	5.731	-0.453	-0.453	0.000	0.000	0.000	0.000
152	A	149	VAL	0	0.031	0.027	7.585	0.002	0.002	0.000	0.000	0.000	0.000
153	A	150	LYS	1	0.825	0.915	6.105	0.584	0.584	0.000	0.000	0.000	0.000
154	A	151	ALA	0	-0.063	-0.030	4.388	-0.140	-0.101	0.000	-0.010	-0.029	0.000
155	A	152	SER	0	0.006	-0.006	6.008	0.251	0.251	0.000	0.000	0.000	0.000
156	A	153	LEU	0	-0.042	-0.003	9.318	0.146	0.146	0.000	0.000	0.000	0.000
157	A	154	ILE	0	0.012	0.017	10.466	-0.052	-0.052	0.000	0.000	0.000	0.000
158	A	155	LYS	1	0.954	0.967	13.155	0.160	0.160	0.000	0.000	0.000	0.000
159	A	156	GLY	0	0.007	0.005	15.965	0.015	0.015	0.000	0.000	0.000	0.000
160	A	157	ASN	0	0.058	0.034	14.694	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	158	MET	0	-0.012	0.007	15.237	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	159	PRO	0	0.024	0.013	13.192	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	160	GLU	-1	-0.759	-0.849	13.584	-0.166	-0.166	0.000	0.000	0.000	0.000
164	A	161	PRO	0	-0.051	-0.019	14.455	0.033	0.033	0.000	0.000	0.000	0.000
165	A	162	VAL	0	0.030	0.015	17.113	0.020	0.020	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.808	0.890	18.385	0.191	0.191	0.000	0.000	0.000	0.000
167	A	164	ILE	0	-0.007	-0.015	18.934	0.019	0.019	0.000	0.000	0.000	0.000
168	A	165	SER	0	-0.004	-0.019	21.432	0.017	0.017	0.000	0.000	0.000	0.000
169	A	166	HIS	0	0.036	0.030	22.964	0.006	0.006	0.000	0.000	0.000	0.000
170	A	167	LEU	0	-0.052	-0.022	23.698	0.009	0.009	0.000	0.000	0.000	0.000
171	A	168	VAL	0	-0.021	-0.009	25.672	0.009	0.009	0.000	0.000	0.000	0.000
172	A	169	ALA	0	0.040	0.013	27.423	0.007	0.007	0.000	0.000	0.000	0.000
173	A	170	SER	0	-0.007	-0.023	28.437	0.006	0.006	0.000	0.000	0.000	0.000
174	A	171	ALA	0	-0.027	-0.002	30.570	0.004	0.004	0.000	0.000	0.000	0.000
175	A	172	ILE	0	-0.042	-0.025	30.866	0.005	0.005	0.000	0.000	0.000	0.000
176	A	173	ILE	0	-0.023	-0.009	33.517	0.004	0.004	0.000	0.000	0.000	0.000
177	A	174	HIS	0	-0.049	-0.021	32.961	0.005	0.005	0.000	0.000	0.000	0.000
178	A	175	GLY	0	-0.023	-0.017	36.224	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	NME	0	-0.050	0.001	36.931	0.003	0.003	0.000	0.000	0.000	0.000

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