FMO DATABASE

FMODB ID: K93Y3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1856295.227371
FMO2-HF: Nuclear repulsion	1785413.796895
FMO2-HF: Total energy	-70881.430476
FMO2-MP2: Total energy	-71089.6904

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.
-1.23	1.072	-0.012	-1.138	-1.151	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 : 0.014 / q_NPA : 0.004

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	-0.953	-0.965	3.814	-2.023	0.279	-0.012	-1.138	-1.151	0.004
4	A	22	THR	0	-0.028	-0.020	5.503	0.391	0.391	0.000	0.000	0.000	0.000
5	A	23	PRO	0	-0.002	0.012	8.026	0.078	0.078	0.000	0.000	0.000	0.000
6	A	24	GLY	0	0.032	0.013	11.364	0.062	0.062	0.000	0.000	0.000	0.000
7	A	25	TRP	0	-0.033	-0.016	12.452	0.010	0.010	0.000	0.000	0.000	0.000
8	A	26	LYS	1	0.935	0.950	15.106	0.036	0.036	0.000	0.000	0.000	0.000
9	A	27	ALA	0	0.020	0.012	17.849	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	28	PRO	0	0.007	0.015	19.954	0.004	0.004	0.000	0.000	0.000	0.000
11	A	29	GLU	-1	-0.787	-0.877	23.534	0.019	0.019	0.000	0.000	0.000	0.000
12	A	30	ASP	-1	-0.944	-0.974	26.520	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	31	ALA	0	-0.055	-0.026	22.451	0.000	0.000	0.000	0.000	0.000	0.000
14	A	32	GLY	0	-0.032	-0.010	24.525	0.009	0.009	0.000	0.000	0.000	0.000
15	A	33	PRO	0	-0.004	0.015	24.979	0.001	0.001	0.000	0.000	0.000	0.000
16	A	34	GLN	0	0.040	0.015	19.979	0.021	0.021	0.000	0.000	0.000	0.000
17	A	35	PRO	0	0.028	0.016	21.532	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	36	GLY	0	0.009	0.006	23.925	0.015	0.015	0.000	0.000	0.000	0.000
19	A	37	SER	0	-0.057	-0.030	26.320	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	38	TYR	0	-0.085	-0.095	27.979	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	39	GLU	-1	-0.841	-0.901	29.673	0.060	0.060	0.000	0.000	0.000	0.000
22	A	40	ILE	0	0.000	0.000	31.144	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	41	ARG	1	0.724	0.825	34.138	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	42	HIS	0	0.004	0.003	37.386	0.000	0.000	0.000	0.000	0.000	0.000
25	A	43	TYR	0	-0.040	-0.009	40.215	0.002	0.002	0.000	0.000	0.000	0.000
26	A	44	GLY	0	0.050	0.020	43.488	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	45	PRO	0	-0.021	-0.002	46.410	0.001	0.001	0.000	0.000	0.000	0.000
28	A	46	ALA	0	-0.037	-0.026	49.832	0.000	0.000	0.000	0.000	0.000	0.000
29	A	47	LYS	1	0.877	0.940	51.575	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	48	TRP	0	-0.020	-0.018	47.097	0.002	0.002	0.000	0.000	0.000	0.000
31	A	49	VAL	0	-0.016	0.006	54.208	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	50	SER	0	0.032	-0.019	54.351	0.002	0.002	0.000	0.000	0.000	0.000
33	A	51	THR	0	-0.021	0.002	56.669	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	52	SER	0	0.009	0.001	56.850	0.001	0.001	0.000	0.000	0.000	0.000
35	A	53	VAL	0	-0.039	-0.024	57.267	0.000	0.000	0.000	0.000	0.000	0.000
36	A	54	GLU	-1	-0.799	-0.878	57.767	0.023	0.023	0.000	0.000	0.000	0.000
37	A	55	SER	0	0.030	0.021	55.581	0.000	0.000	0.000	0.000	0.000	0.000
38	A	56	MET	0	0.019	0.019	54.189	0.000	0.000	0.000	0.000	0.000	0.000
39	A	57	ASP	-1	-0.917	-0.945	53.118	0.040	0.040	0.000	0.000	0.000	0.000
40	A	58	TRP	0	0.039	-0.003	47.489	0.000	0.000	0.000	0.000	0.000	0.000
41	A	59	ASP	-1	-0.774	-0.907	49.345	0.047	0.047	0.000	0.000	0.000	0.000
42	A	60	SER	0	-0.026	0.005	51.956	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.040	0.016	54.086	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	62	ILE	0	0.004	0.000	50.323	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	63	GLN	0	-0.002	0.005	53.667	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	64	THR	0	-0.030	-0.018	55.972	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	65	GLY	0	0.036	0.002	56.844	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	66	PHE	0	-0.014	-0.009	54.140	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	67	THR	0	-0.027	-0.021	56.282	0.000	0.000	0.000	0.000	0.000	0.000
50	A	68	LYS	1	0.837	0.887	59.692	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	69	LEU	0	-0.018	0.000	55.494	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	70	ASN	0	0.008	-0.002	58.138	0.000	0.000	0.000	0.000	0.000	0.000
53	A	71	SER	0	0.008	-0.010	59.416	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	72	TYR	0	-0.018	-0.013	59.822	0.000	0.000	0.000	0.000	0.000	0.000
55	A	73	ILE	0	0.014	0.015	56.524	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	74	GLN	0	-0.014	-0.008	59.416	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	75	GLY	0	-0.003	0.004	63.036	0.000	0.000	0.000	0.000	0.000	0.000
58	A	76	LYS	1	0.854	0.939	65.333	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	77	ASN	0	-0.037	-0.062	64.286	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	78	GLU	-1	-0.831	-0.937	66.957	0.014	0.014	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.756	0.887	64.864	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.955	-0.975	68.746	0.017	0.017	0.000	0.000	0.000	0.000
63	A	81	MET	0	-0.036	-0.009	62.443	0.000	0.000	0.000	0.000	0.000	0.000
64	A	82	LYS	1	0.831	0.923	62.528	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	83	ILE	0	-0.034	-0.024	57.547	0.000	0.000	0.000	0.000	0.000	0.000
66	A	84	LYS	1	0.848	0.907	55.183	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	85	MET	0	0.030	0.025	52.449	0.000	0.000	0.000	0.000	0.000	0.000
68	A	86	THR	0	-0.066	-0.064	50.330	0.001	0.001	0.000	0.000	0.000	0.000
69	A	87	ALA	0	-0.046	0.005	45.951	0.000	0.000	0.000	0.000	0.000	0.000
70	A	88	PRO	0	-0.033	-0.013	43.979	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	89	VAL	0	0.062	0.012	46.498	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	90	THR	0	0.026	0.006	45.912	0.002	0.002	0.000	0.000	0.000	0.000
73	A	91	SER	0	-0.090	-0.064	47.605	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	92	TYR	0	-0.009	-0.021	47.715	0.002	0.002	0.000	0.000	0.000	0.000
75	A	93	VAL	0	0.001	0.000	48.045	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	94	GLU	-1	-0.835	-0.912	48.855	0.022	0.022	0.000	0.000	0.000	0.000
77	A	95	PRO	0	-0.030	-0.020	48.517	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	96	GLY	0	0.082	0.045	51.708	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	97	SER	0	-0.064	-0.042	53.316	0.000	0.000	0.000	0.000	0.000	0.000
80	A	98	GLY	0	0.010	-0.001	51.892	0.000	0.000	0.000	0.000	0.000	0.000
81	A	99	PRO	0	-0.027	-0.017	48.664	0.000	0.000	0.000	0.000	0.000	0.000
82	A	100	PHE	0	-0.013	-0.009	50.432	0.001	0.001	0.000	0.000	0.000	0.000
83	A	101	SER	0	-0.054	-0.011	54.138	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	102	GLU	-1	-0.915	-0.952	54.949	0.026	0.026	0.000	0.000	0.000	0.000
85	A	103	SER	0	-0.067	-0.030	52.697	0.000	0.000	0.000	0.000	0.000	0.000
86	A	104	THR	0	0.022	-0.016	54.688	0.000	0.000	0.000	0.000	0.000	0.000
87	A	105	ILE	0	-0.089	-0.041	51.962	0.001	0.001	0.000	0.000	0.000	0.000
88	A	106	THR	0	0.030	0.002	52.835	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	107	ILE	0	-0.066	-0.006	52.335	0.001	0.001	0.000	0.000	0.000	0.000
90	A	108	SER	0	0.040	0.000	51.237	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	109	LEU	0	-0.035	-0.010	51.852	0.002	0.002	0.000	0.000	0.000	0.000
92	A	110	TYR	0	0.051	0.030	49.502	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	111	ILE	0	0.007	0.028	51.897	0.001	0.001	0.000	0.000	0.000	0.000
94	A	112	PRO	0	0.006	0.012	52.893	0.000	0.000	0.000	0.000	0.000	0.000
95	A	113	SER	0	0.068	0.021	51.776	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	114	GLU	-1	-0.842	-0.912	53.685	0.022	0.022	0.000	0.000	0.000	0.000
97	A	115	GLN	0	-0.033	-0.024	57.189	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	116	GLN	0	0.009	0.015	53.307	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	117	PHE	0	-0.034	-0.016	56.727	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	118	ASP	-1	-0.833	-0.913	59.426	0.013	0.013	0.000	0.000	0.000	0.000
101	A	119	PRO	0	0.003	0.014	59.269	0.001	0.001	0.000	0.000	0.000	0.000
102	A	120	PRO	0	-0.044	-0.021	61.806	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	121	ARG	1	1.031	1.036	63.799	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	122	PRO	0	-0.018	-0.010	63.006	0.000	0.000	0.000	0.000	0.000	0.000
105	A	123	LEU	0	-0.014	0.015	65.373	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	124	GLU	-1	-0.875	-0.911	65.458	0.022	0.022	0.000	0.000	0.000	0.000
107	A	125	SER	0	0.019	-0.003	66.565	0.000	0.000	0.000	0.000	0.000	0.000
108	A	126	ASP	-1	-0.834	-0.889	63.922	0.021	0.021	0.000	0.000	0.000	0.000
109	A	127	VAL	0	-0.048	-0.014	60.605	0.001	0.001	0.000	0.000	0.000	0.000
110	A	128	PHE	0	0.003	-0.003	57.482	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	129	ILE	0	-0.018	-0.018	58.514	0.001	0.001	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.788	-0.839	52.279	0.023	0.023	0.000	0.000	0.000	0.000
113	A	131	ASP	-1	-0.877	-0.949	55.404	0.016	0.016	0.000	0.000	0.000	0.000
114	A	132	ARG	1	0.762	0.849	48.164	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	133	ALA	0	0.026	0.010	49.965	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	134	GLU	-1	-0.895	-0.949	45.831	0.013	0.013	0.000	0.000	0.000	0.000
117	A	135	MET	0	-0.024	-0.012	43.799	0.000	0.000	0.000	0.000	0.000	0.000
118	A	136	THR	0	-0.001	0.005	37.602	0.001	0.001	0.000	0.000	0.000	0.000
119	A	137	VAL	0	-0.047	-0.030	39.064	0.000	0.000	0.000	0.000	0.000	0.000
120	A	138	PHE	0	0.005	-0.003	33.595	0.002	0.002	0.000	0.000	0.000	0.000
121	A	139	VAL	0	0.007	0.001	35.224	0.001	0.001	0.000	0.000	0.000	0.000
122	A	140	ARG	1	0.908	0.950	29.474	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	141	SER	0	-0.020	-0.017	33.934	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	142	PHE	0	-0.051	-0.022	34.123	0.005	0.005	0.000	0.000	0.000	0.000
125	A	143	ASP	-1	-0.853	-0.926	33.572	0.099	0.099	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.010	-0.010	36.770	0.000	0.000	0.000	0.000	0.000	0.000
127	A	145	PHE	0	-0.025	-0.027	40.323	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	146	SER	0	0.012	-0.001	43.258	0.002	0.002	0.000	0.000	0.000	0.000
129	A	147	SER	0	0.039	0.016	44.192	0.000	0.000	0.000	0.000	0.000	0.000
130	A	148	ALA	0	0.000	0.008	44.872	0.001	0.001	0.000	0.000	0.000	0.000
131	A	149	GLN	0	-0.028	-0.015	43.726	0.002	0.002	0.000	0.000	0.000	0.000
132	A	150	LYS	1	0.854	0.939	36.468	-0.084	-0.084	0.000	0.000	0.000	0.000
133	A	151	ASN	0	-0.025	-0.021	40.048	0.005	0.005	0.000	0.000	0.000	0.000
134	A	152	GLN	0	0.021	0.010	40.328	0.002	0.002	0.000	0.000	0.000	0.000
135	A	153	GLU	-1	-0.803	-0.873	36.499	0.085	0.085	0.000	0.000	0.000	0.000
136	A	154	GLN	0	0.000	-0.019	34.080	0.003	0.003	0.000	0.000	0.000	0.000
137	A	155	LEU	0	0.006	0.003	35.970	0.001	0.001	0.000	0.000	0.000	0.000
138	A	156	LEU	0	0.011	0.021	37.122	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	157	THR	0	-0.046	-0.026	31.282	0.003	0.003	0.000	0.000	0.000	0.000
140	A	158	LEU	0	-0.017	-0.021	32.291	0.002	0.002	0.000	0.000	0.000	0.000
141	A	159	ALA	0	-0.008	-0.006	33.573	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	160	SER	0	-0.062	-0.032	31.814	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	161	ILE	0	0.054	0.021	27.503	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	162	LEU	0	-0.027	0.004	29.689	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	163	ARG	1	0.840	0.910	31.722	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.966	-0.975	26.633	0.079	0.079	0.000	0.000	0.000	0.000
147	A	165	ASP	-1	-0.907	-0.922	26.293	0.059	0.059	0.000	0.000	0.000	0.000
148	A	166	GLY	0	-0.027	-0.022	28.161	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	167	LYS	1	0.811	0.900	29.530	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	168	VAL	0	-0.008	-0.008	33.254	0.001	0.001	0.000	0.000	0.000	0.000
151	A	169	PHE	0	-0.013	-0.011	35.449	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	170	ASP	-1	-0.858	-0.960	39.191	0.021	0.021	0.000	0.000	0.000	0.000
153	A	171	GLU	-1	-0.915	-0.946	40.137	0.030	0.030	0.000	0.000	0.000	0.000
154	A	172	LYS	1	0.893	0.956	42.709	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	173	VAL	0	0.016	0.026	46.240	0.002	0.002	0.000	0.000	0.000	0.000
156	A	174	TYR	0	-0.011	-0.008	42.960	0.002	0.002	0.000	0.000	0.000	0.000
157	A	175	TYR	0	0.047	0.017	43.351	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	176	THR	0	-0.021	0.006	43.168	0.003	0.003	0.000	0.000	0.000	0.000
159	A	177	ALA	0	-0.005	0.000	42.335	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	178	GLY	0	0.035	0.021	42.808	0.004	0.004	0.000	0.000	0.000	0.000
161	A	179	TYR	0	-0.074	-0.075	41.034	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	180	ASN	0	-0.087	-0.036	41.826	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	181	SER	0	0.064	0.047	45.595	0.001	0.001	0.000	0.000	0.000	0.000
164	A	182	PRO	0	0.034	0.004	47.130	0.001	0.001	0.000	0.000	0.000	0.000
165	A	183	VAL	0	0.024	0.012	49.709	0.000	0.000	0.000	0.000	0.000	0.000
166	A	184	LYS	1	0.868	0.961	44.562	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	185	LEU	0	-0.037	-0.022	47.583	0.000	0.000	0.000	0.000	0.000	0.000
168	A	186	LEU	0	0.019	-0.009	43.297	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	ASN	0	-0.029	-0.020	40.178	0.000	0.000	0.000	0.000	0.000	0.000
170	A	188	ARG	1	0.911	0.961	38.500	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	189	ASN	0	0.004	0.022	34.493	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	190	ASN	0	0.021	0.013	38.393	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	191	GLU	-1	-0.677	-0.800	37.951	0.059	0.059	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.027	-0.003	38.033	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	193	TRP	0	-0.013	-0.040	38.324	0.000	0.000	0.000	0.000	0.000	0.000
176	A	194	LEU	0	0.035	0.039	37.681	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	195	ILE	0	0.029	0.022	39.379	0.000	0.000	0.000	0.000	0.000	0.000
178	A	196	GLN	0	0.000	0.001	36.184	0.001	0.001	0.000	0.000	0.000	0.000
179	A	197	LYS	1	0.925	0.967	39.824	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	198	ASN	0	-0.003	0.004	41.174	-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)