FMO DATABASE

FMODB ID: 2LN4R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1822461.687863
FMO2-HF: Nuclear repulsion	1753198.93849
FMO2-HF: Total energy	-69262.749373
FMO2-MP2: Total energy	-69467.154767

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.
-3.023	-0.567	0.071	-1.17	-1.357	-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 : 0.047 / q_NPA : 0.013

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	0.015	-0.012	3.076	-3.062	-0.975	0.067	-1.085	-1.069	-0.003
4	A	4	THR	0	-0.008	-0.010	5.711	0.249	0.249	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.009	0.009	8.787	0.058	0.058	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.061	0.019	10.038	0.088	0.088	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.014	0.003	12.049	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.012	0.009	12.753	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.020	16.577	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.022	-0.008	19.130	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.000	-0.006	20.871	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.014	0.022	20.302	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.065	-0.049	19.156	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.015	0.014	15.275	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.787	0.884	19.804	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.041	0.007	20.939	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.002	-0.004	23.606	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.947	0.961	26.890	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.036	0.005	29.286	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.034	0.040	27.882	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.012	0.010	22.773	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.892	0.940	22.493	-0.110	-0.110	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.792	-0.890	17.772	0.194	0.194	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.032	-0.014	21.058	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.010	-0.001	17.591	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.008	-0.005	22.076	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.027	0.009	23.665	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.006	-0.032	24.082	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.063	-0.025	26.891	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.006	0.001	29.058	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.063	-0.030	29.672	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.864	-0.918	28.037	0.034	0.034	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.034	-0.031	26.712	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.026	-0.021	23.993	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.004	-0.010	23.493	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.881	-0.923	21.847	0.080	0.080	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.024	-0.024	17.643	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.024	0.046	19.522	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.020	0.009	20.320	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.012	-0.001	19.485	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.033	-0.031	15.211	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.776	-0.881	10.420	0.078	0.078	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.826	0.877	10.014	0.082	0.082	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.975	-0.956	6.841	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.012	-0.013	7.658	0.324	0.324	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.044	0.034	8.745	0.091	0.091	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.007	-0.004	10.417	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.008	-0.006	5.746	-0.005	0.047	-0.001	-0.003	-0.048	0.000
49	A	49	TYR	0	-0.033	-0.036	7.808	-0.114	-0.114	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.015	-0.004	10.174	-0.071	-0.071	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.037	-0.016	9.703	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.945	0.974	3.236	-0.929	-0.612	0.005	-0.082	-0.240	0.001
53	A	53	PHE	0	0.016	0.010	10.251	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.830	0.901	13.576	-0.279	-0.279	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.017	0.001	12.382	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.067	-0.028	13.088	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.013	-0.014	14.955	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.053	-0.038	17.523	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.980	1.009	17.230	-0.158	-0.158	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.013	0.011	15.651	0.028	0.028	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.025	0.009	8.968	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.009	0.005	11.929	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.059	-0.066	8.951	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.874	-0.929	6.038	0.686	0.686	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.875	-0.913	8.951	0.361	0.361	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.045	-0.022	12.073	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.081	-0.051	13.368	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.032	-0.021	13.636	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.868	0.917	15.242	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.001	-0.004	16.985	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.017	-0.005	19.970	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.020	-0.071	22.775	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.030	0.012	26.306	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.075	-0.021	29.917	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.008	0.012	32.357	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.843	0.907	35.652	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.014	-0.010	38.149	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.011	-0.001	41.616	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.006	0.018	42.211	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.048	-0.018	38.147	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.931	0.929	35.976	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.937	0.970	36.181	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.062	0.054	39.374	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.969	0.974	40.288	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.060	-0.052	37.192	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.012	-0.012	34.372	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.849	0.946	36.860	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.058	-0.047	39.998	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.022	0.026	42.347	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.894	-0.962	43.259	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.045	-0.018	44.999	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.064	-0.019	40.189	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.023	0.005	44.415	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.805	0.893	38.900	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.020	-0.042	44.519	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.808	0.868	39.845	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.813	-0.894	41.482	0.026	0.026	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.808	-0.866	42.920	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.052	-0.040	38.754	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.015	0.007	38.150	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.010	-0.008	38.716	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.053	-0.020	37.994	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.010	-0.002	32.456	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.811	0.880	34.912	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.977	1.001	35.876	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	HIS	0	0.038	0.019	33.119	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.015	0.007	29.602	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.815	-0.902	31.833	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.866	0.923	33.897	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.060	-0.017	27.496	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.064	-0.028	27.996	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.010	-0.028	30.173	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.005	0.007	29.642	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.844	-0.882	30.539	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.021	0.002	31.418	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.930	0.965	24.932	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.029	0.022	24.746	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.025	0.005	24.548	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.898	-0.954	26.650	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.027	0.008	29.801	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.048	-0.023	28.336	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.019	0.004	30.402	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.033	-0.032	31.646	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.813	-0.896	34.164	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.039	0.038	30.052	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.742	-0.833	33.036	0.019	0.019	0.000	0.000	0.000	0.000
127	A	127	CYM	-1	-0.861	-0.736	29.695	0.032	0.032	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.026	-0.007	30.170	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.042	-0.145	26.405	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.772	0.900	27.708	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.832	-0.915	29.333	0.009	0.009	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.820	0.905	21.928	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.017	0.012	24.458	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.050	0.015	25.289	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.830	-0.871	20.104	0.031	0.031	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.013	-0.016	21.797	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.013	0.007	18.711	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.005	-0.021	11.898	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.000	0.001	17.141	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.083	0.042	18.172	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.821	0.895	19.415	-0.132	-0.132	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.011	-0.010	21.822	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.003	0.015	21.410	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.018	-0.002	23.426	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.031	0.013	26.276	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.066	0.024	28.005	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.023	0.010	27.749	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.024	0.014	23.964	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.800	-0.875	22.814	0.104	0.104	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.871	-0.935	22.945	0.100	0.100	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.013	-0.003	23.897	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.012	-0.007	20.576	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.028	-0.030	17.035	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.091	-0.053	18.988	0.017	0.017	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.053	0.003	19.944	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.046	0.037	16.279	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.031	-0.024	12.226	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.014	0.007	15.373	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.779	-0.840	18.166	0.080	0.080	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.001	-0.014	20.975	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.020	-0.007	24.251	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.044	0.008	26.298	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.023	0.014	29.547	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.027	-0.002	27.870	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.798	-0.869	31.365	0.032	0.032	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.029	-0.031	30.564	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.020	-0.003	33.942	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.032	-0.020	32.777	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.017	0.019	35.157	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.007	0.005	34.287	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	HIS	0	0.006	-0.003	29.306	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.010	0.030	27.304	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.003	-0.006	23.354	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.014	0.005	20.639	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.804	0.904	12.944	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.003	-0.010	16.430	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.027	0.049	12.320	-0.018	-0.018	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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