FMO DATABASE

FMODB ID: 7M6YK

Calculation Name: 1YW5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YW5

Chain ID: A

ChEMBL ID:

UniProt ID: Q59KZ2

Base Structure: X-ray

Registration Date: 2023-09-27

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1822017.60418
FMO2-HF: Nuclear repulsion	1752755.163576
FMO2-HF: Total energy	-69262.440604
FMO2-MP2: Total energy	-69466.849085

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-1.454	0.044	-0.003	-0.625	-0.87	0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / 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	3	SER	0	0.064	0.029	3.817	-1.405	-0.037	-0.003	-0.599	-0.766	0.002
4	A	4	THR	0	-0.013	-0.008	6.006	0.327	0.327	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.016	-0.009	8.822	0.071	0.071	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.068	0.022	10.172	0.090	0.090	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.033	0.013	12.470	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.020	0.005	12.959	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.024	16.657	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.025	-0.011	19.153	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.017	-0.012	20.944	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	TRP	0	-0.001	0.022	20.470	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.037	-0.031	19.413	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.004	0.001	15.246	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.801	0.892	19.718	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.031	0.011	20.737	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.007	0.001	23.364	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.962	0.963	26.641	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.032	0.007	29.163	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.014	0.018	27.544	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.022	-0.006	22.675	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.933	0.972	22.401	-0.107	-0.107	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.811	-0.899	17.769	0.190	0.190	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.029	-0.011	21.169	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.008	-0.007	17.628	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.012	-0.005	22.329	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.060	0.038	23.977	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.002	-0.039	24.375	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.057	-0.024	27.363	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.004	-0.009	29.292	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.061	-0.031	29.855	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.919	-0.946	28.448	0.039	0.039	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.027	-0.028	27.025	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.004	-0.016	24.147	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.014	-0.017	23.964	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.883	-0.923	22.229	0.081	0.081	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.022	-0.020	17.793	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.027	0.039	19.633	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.032	0.016	20.314	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.001	-0.006	19.754	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.023	-0.025	15.200	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.861	-0.915	11.212	0.118	0.118	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.881	0.901	12.057	0.018	0.018	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.946	-0.956	7.141	0.109	0.109	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.003	-0.004	7.627	0.250	0.250	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.043	0.027	8.765	0.054	0.054	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.031	-0.018	10.752	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.012	0.000	6.067	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.031	-0.036	8.210	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.016	-0.010	9.734	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.032	-0.007	9.806	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.960	0.974	3.757	-1.192	-1.062	0.000	-0.026	-0.104	0.000
53	A	53	PHE	0	0.014	0.013	10.520	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.833	0.903	13.529	-0.267	-0.267	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.046	-0.009	12.775	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.058	-0.026	13.069	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.018	-0.017	15.102	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.029	-0.020	17.404	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.972	1.001	17.016	-0.200	-0.200	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.009	0.011	15.376	0.034	0.034	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.024	0.010	8.821	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.015	0.003	12.204	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.046	-0.065	9.009	0.028	0.028	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.887	-0.929	6.156	0.585	0.585	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.852	-0.902	8.820	0.415	0.415	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.067	-0.040	12.049	-0.065	-0.065	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.074	-0.047	13.239	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.021	-0.012	13.462	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.859	0.907	14.871	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.005	-0.010	16.805	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.005	0.015	19.945	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.007	-0.065	22.758	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.009	0.012	26.242	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.071	-0.030	29.821	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.019	0.025	32.342	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.822	0.905	35.565	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.028	-0.011	38.095	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.034	-0.027	41.583	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.017	0.025	42.277	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.063	-0.013	38.145	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.942	0.942	35.031	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.924	0.965	36.055	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.092	0.058	39.277	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	LYS	1	1.003	0.999	40.169	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.080	-0.065	37.114	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.014	-0.001	34.471	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.875	0.962	37.097	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.060	-0.032	40.089	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.017	0.010	42.430	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.911	-0.957	43.313	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.046	-0.014	44.660	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.085	-0.036	39.934	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.025	-0.004	44.178	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.845	0.925	39.146	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.026	-0.027	44.565	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.860	0.900	39.909	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.849	-0.925	41.736	0.029	0.029	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.818	-0.874	43.121	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.066	-0.044	38.852	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.008	0.004	38.377	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.008	-0.004	38.860	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.033	-0.008	38.131	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.002	0.003	32.547	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.898	0.940	35.144	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.954	0.987	36.465	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	HIS	0	0.039	0.015	33.480	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.002	-0.006	29.992	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.890	-0.943	32.197	0.024	0.024	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.861	0.927	34.076	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.045	-0.015	27.836	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.041	-0.025	28.032	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.006	0.013	30.180	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.019	-0.005	29.695	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.844	-0.898	30.685	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.023	-0.006	31.378	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.979	0.994	24.493	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.049	0.024	24.989	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.002	-0.009	24.556	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.932	-0.965	26.645	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.027	0.012	29.926	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.030	-0.024	28.508	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.011	0.004	30.378	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.029	-0.029	31.657	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.825	-0.911	34.261	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.014	0.027	30.318	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.759	-0.856	33.280	0.020	0.020	0.000	0.000	0.000	0.000
127	A	127	CYM	-1	-0.835	-0.736	29.582	0.034	0.034	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.026	-0.005	29.908	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.050	-0.142	26.229	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.802	0.900	27.584	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.878	-0.922	29.686	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.838	0.905	21.433	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.012	0.013	24.257	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.047	0.013	24.978	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.829	-0.863	19.805	0.022	0.022	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.008	-0.016	21.818	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.020	0.001	18.547	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.001	-0.024	11.620	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.021	0.016	16.932	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.076	0.042	17.832	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.875	0.943	19.334	-0.199	-0.199	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.009	-0.012	21.939	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.020	0.001	21.622	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.019	0.002	23.136	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.038	0.006	26.257	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.083	0.026	27.991	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.031	0.015	28.105	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.010	0.007	23.692	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.864	-0.928	22.997	0.129	0.129	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.898	-0.956	23.373	0.119	0.119	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.006	0.000	24.319	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.034	0.008	20.891	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.052	-0.043	16.917	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.078	-0.037	19.357	0.025	0.025	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.045	0.014	20.068	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.047	0.038	16.356	0.029	0.029	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.031	-0.029	12.500	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.004	-0.006	15.799	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.800	-0.850	18.548	0.096	0.096	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.019	-0.022	21.311	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.006	0.003	24.469	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.028	0.009	26.479	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.020	-0.002	29.772	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.014	0.008	27.956	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.808	-0.877	31.458	0.037	0.037	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.025	-0.030	30.499	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.011	-0.014	33.856	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.023	-0.025	32.999	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.016	0.024	35.236	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.006	0.010	34.223	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	HIS	0	0.002	-0.019	29.277	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.021	0.037	27.528	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.002	-0.007	23.585	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.047	0.023	20.445	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.801	0.906	13.032	-0.139	-0.139	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.004	-0.012	16.562	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.029	0.048	12.092	-0.026	-0.026	0.000	0.000	0.000	0.000

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