FMO DATABASE

FMODB ID: QY1RY

Calculation Name: 3R8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R8K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y5Z4

Base Structure: X-ray

Registration Date: 2023-06-21

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	-1856096.61317
FMO2-HF: Nuclear repulsion	1785216.5968
FMO2-HF: Total energy	-70880.01637
FMO2-MP2: Total energy	-71088.377211

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:19:ALA)

Summations of interaction energy for fragment #1(A:19:ALA)

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.
-1.296	1.07	-0.009	-1.159	-1.197	0.004

Interaction energy analysis for fragmet #1(A:19:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.008

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	21	GLU	-1	-0.978	-0.978	3.814	-2.066	0.259	-0.008	-1.157	-1.160	0.004
4	A	22	THR	0	0.004	-0.006	5.349	0.364	0.405	-0.001	-0.002	-0.037	0.000
5	A	23	PRO	0	-0.009	0.016	7.868	0.074	0.074	0.000	0.000	0.000	0.000
6	A	24	GLY	0	0.026	0.006	11.234	0.061	0.061	0.000	0.000	0.000	0.000
7	A	25	TRP	0	-0.028	-0.013	12.350	0.018	0.018	0.000	0.000	0.000	0.000
8	A	26	LYS	1	0.932	0.948	15.029	0.062	0.062	0.000	0.000	0.000	0.000
9	A	27	ALA	0	0.021	0.011	17.778	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	28	PRO	0	0.008	0.017	19.965	0.004	0.004	0.000	0.000	0.000	0.000
11	A	29	GLU	-1	-0.810	-0.916	23.545	0.012	0.012	0.000	0.000	0.000	0.000
12	A	30	ASP	-1	-0.956	-0.977	26.537	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	31	ALA	0	-0.056	-0.029	22.495	0.000	0.000	0.000	0.000	0.000	0.000
14	A	32	GLY	0	-0.038	-0.013	24.528	0.009	0.009	0.000	0.000	0.000	0.000
15	A	33	PRO	0	-0.013	0.016	24.999	0.000	0.000	0.000	0.000	0.000	0.000
16	A	34	GLN	0	0.058	0.010	20.022	0.026	0.026	0.000	0.000	0.000	0.000
17	A	35	PRO	0	0.012	0.030	21.357	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	36	GLY	0	0.011	-0.003	23.963	0.015	0.015	0.000	0.000	0.000	0.000
19	A	37	SER	0	-0.074	-0.039	26.338	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	38	TYR	0	-0.083	-0.065	28.025	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	39	GLU	-1	-0.846	-0.910	29.702	0.057	0.057	0.000	0.000	0.000	0.000
22	A	40	ILE	0	0.004	-0.003	31.214	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	41	ARG	1	0.745	0.866	34.157	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	42	HIS	0	0.020	0.017	37.400	0.000	0.000	0.000	0.000	0.000	0.000
25	A	43	TYR	0	-0.048	-0.020	40.225	0.002	0.002	0.000	0.000	0.000	0.000
26	A	44	GLY	0	0.040	0.016	43.499	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	45	PRO	0	-0.009	0.005	46.414	0.001	0.001	0.000	0.000	0.000	0.000
28	A	46	ALA	0	-0.040	-0.032	49.841	0.000	0.000	0.000	0.000	0.000	0.000
29	A	47	LYS	1	0.900	0.958	51.585	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	48	TRP	0	-0.023	-0.001	47.498	0.002	0.002	0.000	0.000	0.000	0.000
31	A	49	VAL	0	-0.002	0.011	54.229	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	50	SER	0	0.049	0.002	54.708	0.002	0.002	0.000	0.000	0.000	0.000
33	A	51	THR	0	-0.013	0.003	56.703	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	52	SER	0	0.036	0.019	56.891	0.001	0.001	0.000	0.000	0.000	0.000
35	A	53	VAL	0	-0.063	-0.032	57.245	0.000	0.000	0.000	0.000	0.000	0.000
36	A	54	GLU	-1	-0.829	-0.915	57.767	0.021	0.021	0.000	0.000	0.000	0.000
37	A	55	SER	0	0.012	0.020	55.926	0.000	0.000	0.000	0.000	0.000	0.000
38	A	56	MET	0	0.025	0.015	54.151	0.000	0.000	0.000	0.000	0.000	0.000
39	A	57	ASP	-1	-0.883	-0.933	53.090	0.038	0.038	0.000	0.000	0.000	0.000
40	A	58	TRP	0	0.027	-0.002	47.656	0.000	0.000	0.000	0.000	0.000	0.000
41	A	59	ASP	-1	-0.806	-0.931	49.384	0.046	0.046	0.000	0.000	0.000	0.000
42	A	60	SER	0	-0.027	0.003	51.935	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.032	0.013	54.087	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	62	ILE	0	0.010	0.003	50.424	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	63	GLN	0	-0.007	-0.008	53.637	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	64	THR	0	-0.029	-0.011	55.949	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	65	GLY	0	0.026	-0.001	56.890	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	66	PHE	0	0.012	-0.003	53.647	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	67	THR	0	-0.039	-0.017	56.322	0.000	0.000	0.000	0.000	0.000	0.000
50	A	68	LYS	1	0.887	0.936	59.733	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	69	LEU	0	-0.024	-0.003	55.418	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	70	ASN	0	0.011	0.003	58.346	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	71	SER	0	0.017	-0.001	59.448	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	72	TYR	0	-0.017	-0.027	60.301	0.000	0.000	0.000	0.000	0.000	0.000
55	A	73	ILE	0	-0.017	0.005	56.956	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	74	GLN	0	-0.002	-0.001	60.651	0.000	0.000	0.000	0.000	0.000	0.000
57	A	75	GLY	0	-0.042	-0.041	63.059	0.000	0.000	0.000	0.000	0.000	0.000
58	A	76	LYS	1	0.840	0.952	65.363	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	77	ASN	0	-0.018	-0.035	64.885	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	78	GLU	-1	-0.838	-0.941	66.978	0.013	0.013	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.804	0.922	65.368	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.958	-0.978	68.832	0.017	0.017	0.000	0.000	0.000	0.000
63	A	81	MET	0	-0.045	-0.011	63.154	0.000	0.000	0.000	0.000	0.000	0.000
64	A	82	LYS	1	0.881	0.955	62.556	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	83	ILE	0	-0.027	-0.018	57.521	0.000	0.000	0.000	0.000	0.000	0.000
66	A	84	LYS	1	0.952	0.971	54.873	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	85	MET	0	0.044	0.033	52.394	0.000	0.000	0.000	0.000	0.000	0.000
68	A	86	THR	0	-0.092	-0.090	50.253	0.001	0.001	0.000	0.000	0.000	0.000
69	A	87	ALA	0	-0.041	0.016	45.900	0.000	0.000	0.000	0.000	0.000	0.000
70	A	88	PRO	0	-0.040	-0.014	44.154	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	89	VAL	0	0.067	0.012	46.525	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	90	THR	0	0.027	-0.006	46.423	0.002	0.002	0.000	0.000	0.000	0.000
73	A	91	SER	0	-0.082	-0.034	47.639	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	92	TYR	0	0.063	0.023	47.723	0.001	0.001	0.000	0.000	0.000	0.000
75	A	93	VAL	0	-0.007	-0.004	48.034	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	94	GLU	-1	-0.884	-0.961	48.907	0.020	0.020	0.000	0.000	0.000	0.000
77	A	95	PRO	0	-0.057	-0.034	48.537	0.000	0.000	0.000	0.000	0.000	0.000
78	A	96	GLY	0	0.091	0.048	51.686	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	97	SER	0	-0.081	-0.052	53.344	0.000	0.000	0.000	0.000	0.000	0.000
80	A	98	GLY	0	0.023	0.005	51.931	0.000	0.000	0.000	0.000	0.000	0.000
81	A	99	PRO	0	-0.032	-0.020	48.720	0.000	0.000	0.000	0.000	0.000	0.000
82	A	100	PHE	0	-0.010	-0.008	50.508	0.001	0.001	0.000	0.000	0.000	0.000
83	A	101	SER	0	-0.045	-0.004	54.101	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	102	GLU	-1	-0.907	-0.955	54.908	0.024	0.024	0.000	0.000	0.000	0.000
85	A	103	SER	0	-0.065	-0.025	52.570	0.000	0.000	0.000	0.000	0.000	0.000
86	A	104	THR	0	0.028	0.023	54.683	0.000	0.000	0.000	0.000	0.000	0.000
87	A	105	ILE	0	-0.071	-0.028	52.033	0.001	0.001	0.000	0.000	0.000	0.000
88	A	106	THR	0	-0.012	-0.024	52.893	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	107	ILE	0	-0.061	-0.004	52.377	0.001	0.001	0.000	0.000	0.000	0.000
90	A	108	SER	0	0.017	-0.019	51.262	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	109	LEU	0	-0.021	-0.008	51.884	0.002	0.002	0.000	0.000	0.000	0.000
92	A	110	TYR	0	0.054	0.022	49.637	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	111	ILE	0	0.000	0.037	51.917	0.001	0.001	0.000	0.000	0.000	0.000
94	A	112	PRO	0	0.002	0.004	52.912	0.000	0.000	0.000	0.000	0.000	0.000
95	A	113	SER	0	0.038	0.008	51.767	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	114	GLU	-1	-0.942	-0.966	53.686	0.019	0.019	0.000	0.000	0.000	0.000
97	A	115	GLN	0	0.004	-0.010	57.186	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	116	GLN	0	-0.010	-0.003	53.269	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	117	PHE	0	-0.037	-0.021	56.731	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	118	ASP	-1	-0.875	-0.941	59.426	0.012	0.012	0.000	0.000	0.000	0.000
101	A	119	PRO	0	-0.010	0.003	59.353	0.001	0.001	0.000	0.000	0.000	0.000
102	A	120	PRO	0	-0.048	-0.019	61.817	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	121	ARG	1	1.037	1.045	63.816	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	122	PRO	0	-0.022	-0.008	63.317	0.000	0.000	0.000	0.000	0.000	0.000
105	A	123	LEU	0	-0.006	0.008	65.398	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	124	GLU	-1	-0.910	-0.961	65.459	0.021	0.021	0.000	0.000	0.000	0.000
107	A	125	SER	0	-0.014	-0.013	66.598	0.000	0.000	0.000	0.000	0.000	0.000
108	A	126	ASP	-1	-0.800	-0.882	63.808	0.020	0.020	0.000	0.000	0.000	0.000
109	A	127	VAL	0	-0.043	-0.012	60.783	0.001	0.001	0.000	0.000	0.000	0.000
110	A	128	PHE	0	-0.013	-0.018	57.731	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	129	ILE	0	-0.016	-0.016	58.393	0.001	0.001	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.820	-0.899	52.454	0.021	0.021	0.000	0.000	0.000	0.000
113	A	131	ASP	-1	-0.882	-0.949	55.439	0.014	0.014	0.000	0.000	0.000	0.000
114	A	132	ARG	1	0.798	0.906	48.135	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	133	ALA	0	0.025	0.007	49.911	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	134	GLU	-1	-0.930	-0.969	46.007	0.010	0.010	0.000	0.000	0.000	0.000
117	A	135	MET	0	-0.030	-0.017	43.596	0.000	0.000	0.000	0.000	0.000	0.000
118	A	136	THR	0	0.014	0.015	37.645	0.001	0.001	0.000	0.000	0.000	0.000
119	A	137	VAL	0	-0.042	-0.020	38.809	0.000	0.000	0.000	0.000	0.000	0.000
120	A	138	PHE	0	0.008	-0.012	33.827	0.001	0.001	0.000	0.000	0.000	0.000
121	A	139	VAL	0	0.022	0.001	35.264	0.001	0.001	0.000	0.000	0.000	0.000
122	A	140	ARG	1	0.947	0.976	29.496	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	141	SER	0	-0.010	-0.009	33.973	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	142	PHE	0	-0.047	-0.028	34.112	0.005	0.005	0.000	0.000	0.000	0.000
125	A	143	ASP	-1	-0.867	-0.936	33.421	0.099	0.099	0.000	0.000	0.000	0.000
126	A	144	GLY	0	-0.021	-0.020	36.764	0.000	0.000	0.000	0.000	0.000	0.000
127	A	145	PHE	0	-0.022	-0.025	40.321	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	146	SER	0	-0.002	-0.009	43.248	0.002	0.002	0.000	0.000	0.000	0.000
129	A	147	SER	0	0.012	0.014	44.087	0.000	0.000	0.000	0.000	0.000	0.000
130	A	148	ALA	0	0.048	0.025	44.851	0.001	0.001	0.000	0.000	0.000	0.000
131	A	149	GLN	0	-0.006	-0.001	43.571	0.002	0.002	0.000	0.000	0.000	0.000
132	A	150	LYS	1	0.877	0.957	36.798	-0.081	-0.081	0.000	0.000	0.000	0.000
133	A	151	ASN	0	0.002	-0.010	40.028	0.004	0.004	0.000	0.000	0.000	0.000
134	A	152	GLN	0	0.024	0.010	40.297	0.002	0.002	0.000	0.000	0.000	0.000
135	A	153	GLU	-1	-0.907	-0.940	36.527	0.082	0.082	0.000	0.000	0.000	0.000
136	A	154	GLN	0	0.072	0.029	34.433	0.002	0.002	0.000	0.000	0.000	0.000
137	A	155	LEU	0	-0.010	-0.007	35.932	0.000	0.000	0.000	0.000	0.000	0.000
138	A	156	LEU	0	0.012	0.021	37.123	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	157	THR	0	-0.022	-0.008	31.122	0.003	0.003	0.000	0.000	0.000	0.000
140	A	158	LEU	0	-0.023	-0.022	32.246	0.002	0.002	0.000	0.000	0.000	0.000
141	A	159	ALA	0	-0.016	-0.011	33.584	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	160	SER	0	-0.061	-0.030	31.806	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	161	ILE	0	0.052	0.018	27.561	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	162	LEU	0	-0.042	-0.003	29.698	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	163	ARG	1	0.882	0.943	31.719	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.970	-0.971	26.706	0.070	0.070	0.000	0.000	0.000	0.000
147	A	165	ASP	-1	-0.926	-0.970	26.528	0.053	0.053	0.000	0.000	0.000	0.000
148	A	166	GLY	0	-0.019	-0.015	28.150	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	167	LYS	1	0.863	0.953	30.049	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	168	VAL	0	-0.001	-0.002	33.233	0.001	0.001	0.000	0.000	0.000	0.000
151	A	169	PHE	0	-0.014	-0.019	36.092	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	170	ASP	-1	-0.909	-0.975	39.208	0.018	0.018	0.000	0.000	0.000	0.000
153	A	171	GLU	-1	-0.937	-0.969	40.003	0.025	0.025	0.000	0.000	0.000	0.000
154	A	172	LYS	1	0.900	0.959	42.719	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	173	VAL	0	0.039	0.035	46.026	0.002	0.002	0.000	0.000	0.000	0.000
156	A	174	TYR	0	-0.023	-0.016	42.924	0.002	0.002	0.000	0.000	0.000	0.000
157	A	175	TYR	0	0.048	0.025	43.394	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	176	THR	0	-0.032	-0.019	43.213	0.003	0.003	0.000	0.000	0.000	0.000
159	A	177	ALA	0	0.006	0.006	42.411	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	178	GLY	0	0.025	0.017	42.846	0.004	0.004	0.000	0.000	0.000	0.000
161	A	179	TYR	0	-0.071	-0.065	40.919	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	180	ASN	0	-0.073	-0.026	41.949	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	181	SER	0	0.043	0.033	45.630	0.001	0.001	0.000	0.000	0.000	0.000
164	A	182	PRO	0	0.047	0.011	47.131	0.001	0.001	0.000	0.000	0.000	0.000
165	A	183	VAL	0	0.032	0.021	49.740	0.000	0.000	0.000	0.000	0.000	0.000
166	A	184	LYS	1	0.922	0.991	44.831	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	185	LEU	0	-0.035	-0.034	47.588	0.000	0.000	0.000	0.000	0.000	0.000
168	A	186	LEU	0	0.017	-0.009	42.848	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	ASN	0	-0.067	-0.040	39.990	0.000	0.000	0.000	0.000	0.000	0.000
170	A	188	ARG	1	0.928	0.963	38.419	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	189	ASN	0	0.010	0.024	34.697	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	190	ASN	0	0.041	0.026	38.430	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	191	GLU	-1	-0.740	-0.857	37.923	0.058	0.058	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.034	-0.001	37.909	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	193	TRP	0	-0.010	-0.024	38.366	0.000	0.000	0.000	0.000	0.000	0.000
176	A	194	LEU	0	0.039	0.034	37.605	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	195	ILE	0	0.022	0.020	39.416	0.000	0.000	0.000	0.000	0.000	0.000
178	A	196	GLN	0	0.000	-0.002	36.294	0.000	0.000	0.000	0.000	0.000	0.000
179	A	197	LYS	1	0.927	0.965	39.856	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	198	ASN	0	-0.014	0.003	41.311	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ALA)