FMO DATABASE

FMODB ID: 536JZ

Calculation Name: 1Y0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y0K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HVP2

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	OptH
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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1987244.387886
FMO2-HF: Nuclear repulsion	1916273.597014
FMO2-HF: Total energy	-70970.790872
FMO2-MP2: Total energy	-71181.734609

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.
-8.46	-3.726	7.217	-2.444	-9.506	-0.012

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 : 0.010 / q_NPA : -0.001

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	GLU	-1	-0.832	-0.938	2.439	-4.948	-2.685	1.408	-1.508	-2.163	-0.013
4	A	4	ALA	0	-0.029	-0.011	4.963	0.826	1.022	-0.001	-0.010	-0.185	0.000
5	A	5	ASP	-1	-0.809	-0.913	2.896	-0.175	0.690	0.338	-0.252	-0.951	0.000
6	A	6	TYR	0	0.012	0.009	2.558	-0.615	1.726	4.814	-2.622	-4.534	0.003
7	A	7	LEU	0	0.017	0.002	3.506	1.629	-0.230	0.053	2.236	-0.429	-0.001
8	A	8	ARG	1	0.881	0.939	6.366	-0.580	-0.580	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.034	-0.002	2.556	-1.544	-0.636	0.606	-0.285	-1.228	-0.001
10	A	10	LEU	0	0.006	-0.007	6.093	-0.810	-0.790	-0.001	-0.003	-0.016	0.000
11	A	11	THR	0	-0.031	-0.023	8.611	-0.362	-0.362	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.983	0.996	5.140	-1.324	-1.324	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.021	0.024	9.674	-0.152	-0.152	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.013	0.005	11.375	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.883	-0.965	14.010	0.316	0.316	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.020	0.013	11.593	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.008	0.004	15.609	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.026	0.000	17.669	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.892	-0.939	18.291	0.171	0.171	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.045	-0.025	19.788	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.035	-0.025	21.575	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.086	-0.038	23.408	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.013	0.009	23.780	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.029	0.018	25.720	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.967	0.966	27.546	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.902	0.941	30.231	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.041	0.013	31.349	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.866	-0.928	28.056	0.057	0.057	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.942	0.983	26.067	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.827	-0.923	26.942	0.048	0.048	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.841	0.911	27.731	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.014	-0.007	19.413	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.008	0.004	24.123	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.023	-0.005	24.988	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.023	0.013	25.260	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.841	0.919	19.688	-0.077	-0.077	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.009	-0.006	22.045	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.001	-0.006	24.232	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.779	-0.852	21.437	0.044	0.044	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.014	-0.008	20.707	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.107	-0.042	21.658	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.045	-0.009	24.167	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.017	-0.003	25.484	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.000	-0.006	28.371	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.077	-0.064	24.945	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.867	0.908	30.906	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.015	-0.014	29.633	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.826	-0.909	32.895	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.867	-0.926	34.031	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.084	-0.031	29.532	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.022	0.012	34.952	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.002	0.003	37.263	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.014	0.004	38.669	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.019	-0.012	41.661	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.939	-0.966	44.331	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.041	0.011	38.578	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.042	-0.009	39.092	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.003	-0.005	36.826	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.827	-0.925	33.878	0.034	0.034	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.054	-0.035	31.819	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.010	0.001	34.952	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.028	-0.003	32.392	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.909	0.967	34.577	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.019	0.016	37.701	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.019	-0.014	34.677	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.045	0.013	36.683	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.015	-0.022	31.043	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.695	-0.781	33.954	0.028	0.028	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.045	-0.030	28.377	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.037	-0.033	29.041	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.027	0.005	24.616	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.034	-0.012	23.972	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.021	0.005	21.736	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.818	-0.917	19.903	0.149	0.149	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.858	-0.930	19.538	0.190	0.190	0.000	0.000	0.000	0.000
76	A	105	ARG	1	0.924	0.930	9.933	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	106	PRO	0	0.002	0.036	10.888	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	107	GLN	0	0.028	0.020	12.920	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	108	ARG	1	0.906	0.936	9.426	0.080	0.080	0.000	0.000	0.000	0.000
80	A	109	ILE	0	-0.050	-0.009	15.277	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	110	ALA	0	0.098	0.043	18.780	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	111	ALA	0	0.028	0.011	20.989	0.020	0.020	0.000	0.000	0.000	0.000
83	A	112	ALA	0	0.005	-0.006	22.292	0.012	0.012	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.872	-0.950	23.100	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	114	LEU	0	-0.035	-0.016	19.596	0.012	0.012	0.000	0.000	0.000	0.000
86	A	115	GLN	0	0.012	-0.005	22.967	0.009	0.009	0.000	0.000	0.000	0.000
87	A	116	ALA	0	0.009	0.020	26.024	0.003	0.003	0.000	0.000	0.000	0.000
88	A	117	ARG	1	0.919	0.962	22.140	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	118	LEU	0	0.011	0.003	25.435	0.005	0.005	0.000	0.000	0.000	0.000
90	A	119	ALA	0	-0.002	0.014	28.631	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	120	PRO	0	-0.022	-0.013	30.214	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	121	THR	0	0.025	0.000	30.479	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	122	LEU	0	0.031	0.025	31.213	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	123	ARG	1	0.819	0.879	34.222	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	124	LYS	1	0.941	0.976	35.496	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	125	LYS	1	0.865	0.932	33.642	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	126	ALA	0	0.048	0.029	38.176	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	127	HIS	0	0.005	0.008	40.129	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	128	ASN	0	0.014	-0.010	40.026	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	129	TYR	0	-0.084	-0.119	37.792	0.000	0.000	0.000	0.000	0.000	0.000
101	A	130	SER	0	0.008	0.006	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	131	GLU	-1	-0.968	-0.981	45.935	0.008	0.008	0.000	0.000	0.000	0.000
103	A	132	ARG	1	0.840	0.930	42.610	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	133	GLY	0	-0.004	0.018	48.159	0.000	0.000	0.000	0.000	0.000	0.000
105	A	134	ILE	0	-0.064	-0.034	42.755	0.000	0.000	0.000	0.000	0.000	0.000
106	A	135	ASP	-1	-0.844	-0.917	45.341	0.004	0.004	0.000	0.000	0.000	0.000
107	A	136	HIS	0	-0.035	-0.038	40.575	0.000	0.000	0.000	0.000	0.000	0.000
108	A	137	GLY	0	0.022	0.013	40.401	0.001	0.001	0.000	0.000	0.000	0.000
109	A	138	GLU	-1	-0.948	-0.967	41.893	0.004	0.004	0.000	0.000	0.000	0.000
110	A	139	LEU	0	-0.081	-0.030	37.549	0.002	0.002	0.000	0.000	0.000	0.000
111	A	140	ASP	-1	-0.762	-0.845	33.892	0.007	0.007	0.000	0.000	0.000	0.000
112	A	141	LEU	0	-0.025	-0.010	31.986	0.004	0.004	0.000	0.000	0.000	0.000
113	A	142	LEU	0	0.005	-0.001	26.181	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	143	ALA	0	-0.017	0.003	25.932	0.004	0.004	0.000	0.000	0.000	0.000
115	A	144	PHE	0	0.050	0.004	18.958	0.005	0.005	0.000	0.000	0.000	0.000
116	A	145	VAL	0	-0.039	-0.035	20.324	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	146	ASN	0	-0.061	-0.053	16.624	0.050	0.050	0.000	0.000	0.000	0.000
118	A	147	LEU	0	-0.040	-0.009	17.482	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	148	LYS	1	0.919	0.981	15.255	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	149	ARG	1	0.796	0.889	15.161	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	150	ALA	0	-0.016	-0.010	15.966	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	151	VAL	0	0.015	0.015	11.009	0.053	0.053	0.000	0.000	0.000	0.000
123	A	152	PRO	0	0.028	0.018	14.318	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	153	ASP	-1	-0.862	-0.930	14.671	-0.183	-0.183	0.000	0.000	0.000	0.000
125	A	154	PHE	0	-0.022	-0.018	13.242	0.010	0.010	0.000	0.000	0.000	0.000
126	A	155	ASN	0	-0.001	0.014	14.168	0.002	0.002	0.000	0.000	0.000	0.000
127	A	156	THR	0	-0.044	-0.014	17.758	0.014	0.014	0.000	0.000	0.000	0.000
128	A	157	PRO	0	0.027	0.014	20.937	0.009	0.009	0.000	0.000	0.000	0.000
129	A	158	PHE	0	0.015	-0.016	21.125	0.006	0.006	0.000	0.000	0.000	0.000
130	A	159	PRO	0	-0.009	0.017	25.614	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	160	PRO	0	0.068	0.013	29.119	0.005	0.005	0.000	0.000	0.000	0.000
132	A	161	PRO	0	0.040	0.041	30.912	0.001	0.001	0.000	0.000	0.000	0.000
133	A	162	THR	0	0.001	-0.021	32.544	0.002	0.002	0.000	0.000	0.000	0.000
134	A	163	GLU	-1	-0.857	-0.894	34.886	0.006	0.006	0.000	0.000	0.000	0.000
135	A	164	TYR	0	-0.024	-0.041	29.547	0.001	0.001	0.000	0.000	0.000	0.000
136	A	165	LEU	0	0.001	0.005	35.312	0.001	0.001	0.000	0.000	0.000	0.000
137	A	166	ARG	1	0.926	0.954	37.482	0.008	0.008	0.000	0.000	0.000	0.000
138	A	167	GLN	0	-0.002	0.005	35.932	0.002	0.002	0.000	0.000	0.000	0.000
139	A	168	GLY	0	0.029	0.026	39.862	0.001	0.001	0.000	0.000	0.000	0.000
140	A	169	TRP	0	-0.038	-0.011	35.621	0.001	0.001	0.000	0.000	0.000	0.000
141	A	170	ARG	1	0.881	0.932	38.068	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	171	SER	0	-0.068	-0.066	33.510	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	172	LEU	0	-0.008	0.019	29.698	0.003	0.003	0.000	0.000	0.000	0.000
144	A	173	SER	0	-0.001	0.003	27.190	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	174	MET	0	-0.035	-0.006	23.184	0.006	0.006	0.000	0.000	0.000	0.000
146	A	175	VAL	0	0.025	0.007	20.702	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	176	GLY	0	0.049	0.036	18.514	0.000	0.000	0.000	0.000	0.000	0.000
148	A	177	PRO	0	-0.014	-0.012	13.970	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	178	THR	0	-0.002	-0.010	11.800	0.005	0.005	0.000	0.000	0.000	0.000
150	A	179	PHE	0	0.011	0.003	14.158	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	180	ALA	0	0.064	0.040	17.461	0.011	0.011	0.000	0.000	0.000	0.000
152	A	181	ARG	1	0.896	0.949	21.205	0.010	0.010	0.000	0.000	0.000	0.000
153	A	182	VAL	0	0.041	0.040	24.111	0.007	0.007	0.000	0.000	0.000	0.000
154	A	183	LEU	0	-0.093	-0.056	25.864	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	184	PHE	0	-0.018	-0.024	29.152	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	185	ALA	0	0.034	-0.001	32.774	0.004	0.004	0.000	0.000	0.000	0.000
157	A	186	HIS	0	0.012	0.021	35.157	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	187	SER	0	-0.020	-0.021	38.857	0.001	0.001	0.000	0.000	0.000	0.000
159	A	188	GLY	0	0.030	0.017	41.125	0.000	0.000	0.000	0.000	0.000	0.000
160	A	189	ALA	0	-0.002	0.010	36.277	0.001	0.001	0.000	0.000	0.000	0.000
161	A	190	PRO	0	0.043	0.016	35.250	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	191	GLU	-1	-0.929	-0.970	35.795	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	192	PHE	0	0.034	0.014	30.545	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	193	LEU	0	0.002	0.015	30.459	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	194	ARG	1	0.916	0.955	31.676	0.007	0.007	0.000	0.000	0.000	0.000
166	A	195	ALA	0	-0.018	-0.004	32.091	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	196	ASN	0	-0.065	-0.052	27.255	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.007	0.011	27.784	0.000	0.000	0.000	0.000	0.000	0.000
169	A	198	GLY	0	-0.023	-0.009	28.227	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	199	ARG	1	0.937	0.972	23.962	0.022	0.022	0.000	0.000	0.000	0.000
171	A	200	SER	0	-0.021	-0.019	20.094	0.011	0.011	0.000	0.000	0.000	0.000
172	A	201	ILE	0	-0.013	0.015	18.869	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	202	LEU	0	0.005	-0.006	13.592	0.022	0.022	0.000	0.000	0.000	0.000
174	A	203	PHE	0	-0.043	-0.005	13.763	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	204	ASP	-1	-0.867	-0.928	9.877	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	205	ALA	0	-0.043	-0.042	6.549	0.063	0.063	0.000	0.000	0.000	0.000
177	A	206	GLY	0	-0.022	-0.014	8.537	-0.145	-0.145	0.000	0.000	0.000	0.000
178	A	207	VAL	0	-0.029	-0.009	10.654	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	208	GLY	0	0.001	0.014	13.597	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	209	LEU	0	-0.032	-0.017	13.713	-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)