FMO DATABASE

FMODB ID: R98M8

Calculation Name: 1GDT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GDT

Chain ID: A

ChEMBL ID:

UniProt ID: P03012

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1590701.249945
FMO2-HF: Nuclear repulsion	1518552.134961
FMO2-HF: Total energy	-72149.114984
FMO2-MP2: Total energy	-72357.149445

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.
-13.599	-6.568	4.294	-3.179	-8.145	-0.034

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 : 0.023 / q_NPA : 0.028

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	LEU	0	0.069	0.042	3.576	-1.580	-0.969	1.465	0.287	-2.363	0.000
4	A	4	PHE	0	-0.037	-0.050	4.692	-0.121	0.015	0.001	-0.025	-0.112	0.000
5	A	5	GLY	0	0.035	0.023	7.945	-0.220	-0.220	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.058	-0.050	10.700	0.022	0.022	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.007	-0.002	13.899	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.962	1.025	17.368	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.074	-0.047	20.568	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.062	0.031	23.522	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.002	-0.004	26.762	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.038	-0.005	28.045	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.036	-0.016	26.138	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.138	0.097	26.254	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.009	-0.021	26.026	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.059	-0.030	21.623	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.858	-0.932	21.619	0.152	0.152	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.052	0.027	21.468	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.057	-0.042	18.744	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.005	0.013	17.165	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.921	0.973	17.070	-0.137	-0.137	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.025	0.010	17.270	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.008	0.001	11.849	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.905	0.955	12.611	-0.266	-0.266	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.945	-0.969	14.396	0.207	0.207	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.050	-0.016	11.498	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.034	0.022	10.356	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.046	-0.010	8.645	0.220	0.220	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.948	0.973	9.710	-1.002	-1.002	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.051	-0.001	11.519	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.023	0.009	12.990	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.786	0.918	7.329	-1.913	-1.913	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.037	0.023	10.977	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.034	-0.005	11.984	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.014	-0.016	15.572	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.741	-0.872	18.681	0.106	0.106	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.867	0.940	21.517	-0.128	-0.128	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.021	-0.016	24.943	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.015	0.007	26.095	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.024	0.017	28.278	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.022	-0.024	30.181	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.017	-0.001	30.025	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.059	-0.043	27.153	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.873	-0.947	25.893	0.062	0.062	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.932	0.984	21.167	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	LYS	1	1.051	1.028	21.076	-0.159	-0.159	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.019	0.009	18.937	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.009	-0.015	15.629	0.034	0.034	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.888	-0.949	16.176	0.076	0.076	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.063	-0.020	15.690	0.028	0.028	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.026	-0.014	10.587	0.058	0.058	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.847	0.900	11.520	0.032	0.032	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.007	0.017	12.955	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.844	0.926	8.897	-0.947	-0.947	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.072	-0.042	7.208	0.270	0.270	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.945	-0.955	4.670	3.120	3.241	-0.001	-0.012	-0.107	0.000
57	A	57	GLU	-1	-0.912	-0.965	5.463	-1.066	-1.066	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.014	0.014	3.924	0.212	0.581	0.003	-0.080	-0.292	0.000
59	A	59	ASP	-1	-0.860	-0.935	2.736	-8.946	-3.881	1.242	-2.949	-3.358	-0.032
60	A	60	VAL	0	0.025	0.018	2.444	-1.263	-0.599	1.585	-0.394	-1.855	-0.002
61	A	61	ILE	0	-0.046	-0.010	4.364	1.190	1.255	-0.001	-0.006	-0.058	0.000
62	A	62	LEU	0	0.003	0.003	6.342	-0.171	-0.171	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.002	-0.022	9.170	0.128	0.128	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.848	0.935	12.951	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.989	1.012	15.907	0.039	0.039	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.113	0.051	17.691	0.016	0.016	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.880	-0.938	18.594	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.853	0.918	17.639	0.038	0.038	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.007	-0.008	14.650	0.030	0.030	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.029	0.006	17.563	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.863	0.946	20.933	0.045	0.045	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.835	-0.928	24.708	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.048	0.013	23.862	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.023	0.007	23.389	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.973	-0.998	22.196	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.001	0.009	19.466	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.009	0.011	19.006	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.011	-0.016	19.493	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.026	0.037	16.519	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.014	-0.015	14.452	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.925	0.963	14.869	0.180	0.180	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.899	-0.921	15.158	-0.093	-0.093	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.026	-0.036	10.988	0.016	0.016	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.809	-0.910	11.130	-0.734	-0.734	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.067	-0.021	12.477	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.061	-0.022	9.698	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.062	0.018	9.273	0.025	0.025	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.102	-0.034	6.897	-0.433	-0.433	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.035	0.021	5.868	0.078	0.078	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.014	-0.028	7.436	0.029	0.029	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.946	0.969	8.378	0.601	0.601	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.008	-0.015	10.021	0.122	0.122	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.008	-0.017	10.458	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.920	-0.962	13.611	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.853	-0.933	16.068	-0.169	-0.169	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.100	-0.019	14.700	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.014	-0.023	14.056	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.008	-0.001	10.089	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.022	-0.007	10.970	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.906	-0.969	8.641	-1.626	-1.626	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.096	0.041	10.025	0.141	0.141	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.900	-0.956	11.793	-0.440	-0.440	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.026	0.007	12.695	0.080	0.080	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.059	0.039	13.870	0.081	0.081	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.913	0.953	14.851	0.637	0.637	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.015	0.018	18.112	0.064	0.064	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.003	-0.008	15.777	0.049	0.049	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.019	-0.002	17.927	0.052	0.052	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.022	-0.012	20.486	0.041	0.041	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.013	0.012	22.498	0.030	0.030	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.030	0.002	19.943	0.028	0.028	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.024	-0.027	24.043	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.017	0.011	26.477	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	-0.028	26.978	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.026	0.028	28.071	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.013	-0.006	29.871	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.012	0.010	31.882	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.939	-0.999	32.598	-0.072	-0.072	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.943	0.976	33.686	0.082	0.082	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.013	0.010	35.967	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.949	0.993	33.377	0.101	0.101	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.002	-0.004	37.484	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.022	-0.023	40.352	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.933	-0.963	41.836	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.931	0.966	40.901	0.059	0.059	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.076	-0.037	44.378	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.002	0.002	46.327	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.871	-0.917	48.025	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.044	0.021	50.837	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.879	0.926	46.649	0.036	0.036	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.023	0.006	50.943	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.903	-0.933	53.472	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.001	-0.017	54.970	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.056	-0.033	53.380	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.031	-0.012	56.344	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.902	0.941	59.091	0.027	0.027	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.048	0.036	59.975	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.077	-0.022	56.808	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.002	0.002	58.128	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.007	0.017	52.005	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.001	-0.001	52.145	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.920	0.956	52.146	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	LYS	1	1.032	1.016	53.722	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.951	0.969	56.987	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.966	0.972	56.152	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.030	-0.010	59.549	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.816	-0.905	62.034	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.869	0.902	60.404	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.827	-0.889	66.713	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.024	0.016	68.971	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.056	-0.045	65.327	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.009	0.000	68.633	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.060	0.037	70.926	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	MET	0	0.000	-0.001	69.713	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.017	-0.012	69.663	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.007	0.000	72.530	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.084	-0.018	75.563	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.011	0.003	75.772	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.061	-0.024	72.387	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.077	0.029	70.293	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.064	0.008	65.046	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.020	-0.027	64.570	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.019	0.035	65.621	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.036	0.023	66.747	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.046	-0.048	62.027	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.940	0.981	63.438	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.015	-0.025	64.599	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.015	0.006	65.117	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.023	0.001	60.410	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.047	0.009	59.818	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.010	0.000	56.602	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ARG	1	1.038	0.993	58.620	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.020	0.014	56.145	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.014	-0.014	58.019	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.033	0.033	60.070	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.061	0.015	61.849	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.895	0.971	57.790	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.030	-0.047	61.703	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.008	0.021	64.118	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.017	-0.029	63.903	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.925	-0.960	61.013	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.036	-0.011	65.134	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.020	0.021	68.357	0.000	0.000	0.000	0.000	0.000	0.000

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