FMO DATABASE

FMODB ID: 5J71Z

Calculation Name: 3DGS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DGS

Chain ID: A

ChEMBL ID:

UniProt ID: P03661

Base Structure: X-ray

Registration Date: 2023-09-24

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1954076.424133
FMO2-HF: Nuclear repulsion	1881711.808829
FMO2-HF: Total energy	-72364.615304
FMO2-MP2: Total energy	-72580.068468

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:10:LYS)

Summations of interaction energy for fragment #1(A:10:LYS)

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.
-194.585	-187.823	3.067	-3.464	-6.365	-0.014

Interaction energy analysis for fragmet #1(A:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.969 / q_NPA : 0.984

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	12	HIS	0	0.024	0.001	3.708	-8.878	-6.184	-0.014	-1.362	-1.318	0.004
4	A	13	ILE	0	-0.003	0.011	5.142	-0.367	-0.367	0.000	0.000	0.000	0.000
5	A	14	GLU	-1	-0.953	-0.963	8.068	-17.781	-17.781	0.000	0.000	0.000	0.000
6	A	15	GLY	0	0.029	-0.005	11.789	0.365	0.365	0.000	0.000	0.000	0.000
7	A	16	SER	0	-0.003	-0.026	13.863	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	17	PHE	0	-0.016	0.019	8.013	-1.187	-1.187	0.000	0.000	0.000	0.000
9	A	18	THR	0	0.018	-0.013	14.090	1.600	1.600	0.000	0.000	0.000	0.000
10	A	19	ASN	0	-0.020	0.003	15.125	-0.239	-0.239	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.006	0.001	14.694	-0.932	-0.932	0.000	0.000	0.000	0.000
12	A	21	TRP	0	0.044	0.017	13.075	0.796	0.796	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.882	0.933	17.409	11.512	11.512	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.855	-0.925	18.088	-14.183	-14.183	0.000	0.000	0.000	0.000
15	A	24	ASP	-1	-0.917	-0.970	19.975	-12.108	-12.108	0.000	0.000	0.000	0.000
16	A	25	LYS	1	0.967	0.991	22.321	13.053	13.053	0.000	0.000	0.000	0.000
17	A	26	THR	0	-0.106	-0.075	18.973	0.155	0.155	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.011	-0.001	21.193	0.103	0.103	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.872	-0.926	15.970	-16.183	-16.183	0.000	0.000	0.000	0.000
20	A	29	TRP	0	-0.005	-0.014	16.421	-0.088	-0.088	0.000	0.000	0.000	0.000
21	A	30	TYR	0	-0.015	-0.024	11.859	-1.559	-1.559	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.067	0.038	11.254	1.318	1.318	0.000	0.000	0.000	0.000
23	A	32	ASN	0	-0.026	0.000	9.308	-3.531	-3.531	0.000	0.000	0.000	0.000
24	A	33	TYR	0	0.024	0.000	5.610	3.655	3.655	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.928	-0.968	3.441	-66.229	-65.204	0.014	-0.481	-0.558	-0.004
26	A	35	GLY	0	-0.008	-0.006	5.423	-4.233	-4.233	0.000	0.000	0.000	0.000
27	A	36	ILE	0	-0.076	-0.028	2.533	-2.755	-1.789	0.811	-0.368	-1.409	-0.004
28	A	37	LEU	0	0.013	0.012	5.736	2.326	2.326	0.000	0.000	0.000	0.000
29	A	38	TRP	0	-0.026	-0.046	3.278	-5.910	-4.451	0.105	-0.569	-0.996	-0.005
30	A	39	LYS	1	0.958	0.990	8.240	21.548	21.548	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.007	0.008	10.440	-1.330	-1.330	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.070	-0.053	11.461	1.307	1.307	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.053	0.014	13.792	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	43	VAL	0	-0.024	-0.016	15.952	0.644	0.644	0.000	0.000	0.000	0.000
35	A	44	VAL	0	0.025	0.025	16.176	-0.643	-0.643	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.031	-0.016	18.512	0.999	0.999	0.000	0.000	0.000	0.000
37	A	46	ILE	0	0.040	0.027	20.025	-0.723	-0.723	0.000	0.000	0.000	0.000
38	A	47	THR	0	0.044	0.011	22.141	0.428	0.428	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.012	-0.014	24.375	0.034	0.034	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.868	-0.898	25.205	-12.100	-12.100	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.931	-0.978	22.917	-12.145	-12.145	0.000	0.000	0.000	0.000
42	A	51	THR	0	-0.068	-0.041	21.537	-0.725	-0.725	0.000	0.000	0.000	0.000
43	A	52	GLN	0	0.010	-0.014	18.255	-1.732	-1.732	0.000	0.000	0.000	0.000
44	A	53	VAL	0	-0.002	0.012	16.220	0.651	0.651	0.000	0.000	0.000	0.000
45	A	54	TYR	0	-0.038	-0.013	15.828	-0.941	-0.941	0.000	0.000	0.000	0.000
46	A	55	ALA	0	0.013	-0.002	13.715	0.894	0.894	0.000	0.000	0.000	0.000
47	A	56	ILE	0	0.010	0.015	10.348	-1.101	-1.101	0.000	0.000	0.000	0.000
48	A	57	TRP	0	-0.024	0.014	8.715	-0.241	-0.241	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.009	-0.002	6.218	-3.319	-3.319	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.057	-0.009	2.073	0.660	1.234	2.152	-0.668	-2.058	-0.005
51	A	60	VAL	0	-0.022	-0.028	4.582	1.934	1.978	-0.001	-0.016	-0.026	0.000
52	A	61	GLY	0	0.005	0.004	6.742	2.951	2.951	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.030	-0.006	6.830	-3.644	-3.644	0.000	0.000	0.000	0.000
54	A	63	ALA	0	-0.016	-0.001	8.700	1.343	1.343	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.012	-0.010	10.039	1.001	1.001	0.000	0.000	0.000	0.000
56	A	65	PRO	0	-0.010	-0.001	13.693	0.292	0.292	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.897	-0.956	15.531	-16.113	-16.113	0.000	0.000	0.000	0.000
58	A	67	ASN	0	-0.066	-0.025	16.381	0.523	0.523	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.921	-0.940	14.665	-19.057	-19.057	0.000	0.000	0.000	0.000
60	A	92	TYR	0	-0.012	-0.023	18.854	0.223	0.223	0.000	0.000	0.000	0.000
61	A	93	GLY	0	-0.008	0.000	22.208	0.098	0.098	0.000	0.000	0.000	0.000
62	A	94	ASP	-1	-0.896	-0.965	21.793	-13.828	-13.828	0.000	0.000	0.000	0.000
63	A	95	THR	0	-0.023	0.006	22.870	0.064	0.064	0.000	0.000	0.000	0.000
64	A	96	PRO	0	-0.038	-0.039	23.317	-0.179	-0.179	0.000	0.000	0.000	0.000
65	A	97	ILE	0	-0.020	0.013	22.299	0.643	0.643	0.000	0.000	0.000	0.000
66	A	98	PRO	0	-0.002	-0.015	25.007	-0.310	-0.310	0.000	0.000	0.000	0.000
67	A	99	GLY	0	0.043	0.021	24.867	-0.303	-0.303	0.000	0.000	0.000	0.000
68	A	100	TYR	0	-0.049	-0.028	24.879	0.532	0.532	0.000	0.000	0.000	0.000
69	A	101	ILE	0	-0.018	-0.006	23.131	-0.527	-0.527	0.000	0.000	0.000	0.000
70	A	102	TYR	0	-0.037	-0.021	20.511	0.723	0.723	0.000	0.000	0.000	0.000
71	A	103	ILE	0	-0.030	-0.021	22.851	-0.118	-0.118	0.000	0.000	0.000	0.000
72	A	104	ASN	0	0.058	0.039	19.762	0.730	0.730	0.000	0.000	0.000	0.000
73	A	105	PRO	0	-0.036	-0.034	23.324	0.272	0.272	0.000	0.000	0.000	0.000
74	A	106	LEU	0	0.007	-0.013	23.771	0.524	0.524	0.000	0.000	0.000	0.000
75	A	107	ASP	-1	-0.829	-0.878	22.641	-11.750	-11.750	0.000	0.000	0.000	0.000
76	A	108	GLY	0	0.004	-0.013	23.696	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	109	THR	0	-0.056	-0.048	25.102	0.428	0.428	0.000	0.000	0.000	0.000
78	A	110	TYR	0	-0.067	-0.032	27.559	0.384	0.384	0.000	0.000	0.000	0.000
79	A	111	PRO	0	-0.015	0.002	29.403	0.092	0.092	0.000	0.000	0.000	0.000
80	A	112	PRO	0	0.046	0.008	30.707	0.243	0.243	0.000	0.000	0.000	0.000
81	A	113	GLY	0	-0.029	-0.002	33.641	-0.108	-0.108	0.000	0.000	0.000	0.000
82	A	114	THR	0	-0.064	-0.030	33.462	0.048	0.048	0.000	0.000	0.000	0.000
83	A	115	GLU	-1	-0.900	-0.968	36.780	-7.057	-7.057	0.000	0.000	0.000	0.000
84	A	116	GLN	0	-0.048	-0.013	32.370	0.023	0.023	0.000	0.000	0.000	0.000
85	A	117	ASN	0	-0.028	-0.018	33.183	0.335	0.335	0.000	0.000	0.000	0.000
86	A	118	PRO	0	0.029	0.019	36.410	-0.112	-0.112	0.000	0.000	0.000	0.000
87	A	119	ALA	0	-0.021	0.007	36.411	0.106	0.106	0.000	0.000	0.000	0.000
88	A	120	ASN	0	0.042	-0.002	37.213	-0.088	-0.088	0.000	0.000	0.000	0.000
89	A	121	PRO	0	0.006	-0.001	33.417	-0.132	-0.132	0.000	0.000	0.000	0.000
90	A	122	ASN	0	-0.061	-0.033	33.062	-0.396	-0.396	0.000	0.000	0.000	0.000
91	A	123	PRO	0	0.013	0.014	31.373	0.169	0.169	0.000	0.000	0.000	0.000
92	A	124	SER	0	-0.083	-0.064	34.001	0.067	0.067	0.000	0.000	0.000	0.000
93	A	125	LEU	0	-0.006	-0.013	33.483	-0.256	-0.256	0.000	0.000	0.000	0.000
94	A	126	GLU	-1	-0.868	-0.899	36.694	-7.517	-7.517	0.000	0.000	0.000	0.000
95	A	127	GLU	-1	-0.912	-0.963	37.913	-7.466	-7.466	0.000	0.000	0.000	0.000
96	A	128	SER	0	-0.047	-0.020	39.145	0.019	0.019	0.000	0.000	0.000	0.000
97	A	129	HIS	0	0.059	0.043	32.829	0.056	0.056	0.000	0.000	0.000	0.000
98	A	130	PRO	0	-0.028	-0.005	37.127	0.210	0.210	0.000	0.000	0.000	0.000
99	A	131	LEU	0	0.027	0.009	39.800	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	132	ASN	0	-0.060	-0.031	41.762	0.004	0.004	0.000	0.000	0.000	0.000
101	A	133	THR	0	-0.032	0.021	36.174	-0.119	-0.119	0.000	0.000	0.000	0.000
102	A	134	PHE	0	0.021	-0.003	34.426	0.111	0.111	0.000	0.000	0.000	0.000
103	A	135	MET	0	-0.004	-0.009	30.334	-0.140	-0.140	0.000	0.000	0.000	0.000
104	A	136	PHE	0	-0.025	-0.020	28.856	0.188	0.188	0.000	0.000	0.000	0.000
105	A	137	GLN	0	0.011	-0.013	25.862	-0.446	-0.446	0.000	0.000	0.000	0.000
106	A	138	GLY	0	0.127	0.075	25.993	-0.394	-0.394	0.000	0.000	0.000	0.000
107	A	139	ASN	0	-0.076	-0.033	24.627	-0.186	-0.186	0.000	0.000	0.000	0.000
108	A	140	ARG	1	0.956	0.965	28.363	9.037	9.037	0.000	0.000	0.000	0.000
109	A	141	PHE	0	0.016	0.009	28.735	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.971	0.994	33.926	7.959	7.959	0.000	0.000	0.000	0.000
111	A	143	ASN	0	0.023	-0.003	36.969	-0.138	-0.138	0.000	0.000	0.000	0.000
112	A	144	ARG	1	0.905	0.955	39.408	7.450	7.450	0.000	0.000	0.000	0.000
113	A	145	GLN	0	-0.028	-0.028	42.123	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.015	0.012	40.850	0.087	0.087	0.000	0.000	0.000	0.000
115	A	147	ALA	0	-0.005	0.018	38.463	-0.152	-0.152	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.005	-0.010	34.458	0.062	0.062	0.000	0.000	0.000	0.000
117	A	149	THR	0	-0.031	-0.012	33.480	-0.088	-0.088	0.000	0.000	0.000	0.000
118	A	150	VAL	0	-0.005	-0.027	28.496	0.113	0.113	0.000	0.000	0.000	0.000
119	A	151	TYR	0	-0.039	-0.015	29.297	-0.090	-0.090	0.000	0.000	0.000	0.000
120	A	152	THR	0	-0.007	0.001	26.654	-0.141	-0.141	0.000	0.000	0.000	0.000
121	A	153	GLY	0	0.134	0.072	27.375	-0.170	-0.170	0.000	0.000	0.000	0.000
122	A	154	THR	0	-0.082	-0.050	28.239	0.316	0.316	0.000	0.000	0.000	0.000
123	A	155	VAL	0	0.010	0.006	29.439	-0.269	-0.269	0.000	0.000	0.000	0.000
124	A	156	THR	0	0.004	-0.009	31.693	0.239	0.239	0.000	0.000	0.000	0.000
125	A	157	GLN	0	-0.012	0.007	31.331	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	158	GLY	0	0.037	0.010	34.994	0.235	0.235	0.000	0.000	0.000	0.000
127	A	159	THR	0	-0.141	-0.086	37.723	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	160	ASP	-1	-0.882	-0.926	39.952	-7.051	-7.051	0.000	0.000	0.000	0.000
129	A	161	PRO	0	-0.060	-0.032	42.012	0.135	0.135	0.000	0.000	0.000	0.000
130	A	162	VAL	0	0.036	0.003	36.256	-0.119	-0.119	0.000	0.000	0.000	0.000
131	A	163	LYS	1	0.947	0.989	38.316	7.161	7.161	0.000	0.000	0.000	0.000
132	A	164	THR	0	0.020	0.008	33.979	-0.166	-0.166	0.000	0.000	0.000	0.000
133	A	165	TYR	0	-0.021	0.017	35.234	0.166	0.166	0.000	0.000	0.000	0.000
134	A	166	TYR	0	-0.006	-0.018	33.272	-0.303	-0.303	0.000	0.000	0.000	0.000
135	A	167	GLN	0	0.045	0.029	29.070	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	168	TYR	0	-0.049	-0.031	31.656	-0.220	-0.220	0.000	0.000	0.000	0.000
137	A	169	THR	0	-0.001	-0.020	28.423	0.288	0.288	0.000	0.000	0.000	0.000
138	A	170	PRO	0	-0.043	-0.003	31.415	0.012	0.012	0.000	0.000	0.000	0.000
139	A	171	VAL	0	-0.005	-0.011	29.760	-0.285	-0.285	0.000	0.000	0.000	0.000
140	A	172	SER	0	0.019	0.013	26.986	0.215	0.215	0.000	0.000	0.000	0.000
141	A	173	SER	0	0.011	0.034	26.797	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	174	LYS	1	0.911	0.940	28.594	9.186	9.186	0.000	0.000	0.000	0.000
143	A	175	ALA	0	0.036	0.023	27.873	0.281	0.281	0.000	0.000	0.000	0.000
144	A	176	MET	0	-0.010	0.012	29.476	0.182	0.182	0.000	0.000	0.000	0.000
145	A	177	TYR	0	0.029	0.003	31.031	0.378	0.378	0.000	0.000	0.000	0.000
146	A	178	ASP	-1	-0.840	-0.921	33.051	-8.661	-8.661	0.000	0.000	0.000	0.000
147	A	179	ALA	0	-0.066	-0.042	33.004	0.255	0.255	0.000	0.000	0.000	0.000
148	A	180	TYR	0	0.022	0.005	34.913	0.284	0.284	0.000	0.000	0.000	0.000
149	A	181	TRP	0	0.003	0.004	36.262	0.203	0.203	0.000	0.000	0.000	0.000
150	A	182	ASN	0	-0.114	-0.041	38.060	0.112	0.112	0.000	0.000	0.000	0.000
151	A	183	GLY	0	0.035	0.006	39.853	0.097	0.097	0.000	0.000	0.000	0.000
152	A	184	LYS	1	0.864	0.945	34.517	8.826	8.826	0.000	0.000	0.000	0.000
153	A	185	PHE	0	0.064	0.039	32.501	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	186	ARG	1	0.910	0.954	38.592	7.280	7.280	0.000	0.000	0.000	0.000
155	A	187	ASP	-1	-0.814	-0.917	39.878	-7.764	-7.764	0.000	0.000	0.000	0.000
156	A	188	VAL	0	0.011	0.016	37.403	0.076	0.076	0.000	0.000	0.000	0.000
157	A	189	ALA	0	-0.007	0.006	38.885	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	190	PHE	0	-0.060	-0.025	40.610	0.041	0.041	0.000	0.000	0.000	0.000
159	A	191	HIS	0	-0.008	0.009	43.430	0.260	0.260	0.000	0.000	0.000	0.000
160	A	192	SER	0	-0.028	-0.012	45.280	0.000	0.000	0.000	0.000	0.000	0.000
161	A	193	GLY	0	0.027	0.009	47.754	0.039	0.039	0.000	0.000	0.000	0.000
162	A	194	PHE	0	-0.033	-0.025	46.606	-0.092	-0.092	0.000	0.000	0.000	0.000
163	A	195	ASN	0	-0.005	-0.007	43.959	0.083	0.083	0.000	0.000	0.000	0.000
164	A	196	GLU	-1	-0.901	-0.963	41.372	-7.275	-7.275	0.000	0.000	0.000	0.000
165	A	197	ASP	-1	-0.943	-0.959	38.814	-8.036	-8.036	0.000	0.000	0.000	0.000
166	A	198	PRO	0	-0.099	-0.045	34.752	0.101	0.101	0.000	0.000	0.000	0.000
167	A	199	LEU	0	0.045	0.029	37.671	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	200	VAL	0	0.009	0.001	33.684	-0.233	-0.233	0.000	0.000	0.000	0.000
169	A	201	ALA	0	-0.045	-0.019	34.305	0.198	0.198	0.000	0.000	0.000	0.000
170	A	202	GLU	-1	-0.905	-0.949	35.332	-8.445	-8.445	0.000	0.000	0.000	0.000
171	A	203	TYR	0	-0.055	-0.015	32.064	-0.261	-0.261	0.000	0.000	0.000	0.000
172	A	204	GLN	0	0.080	0.013	30.009	-0.421	-0.421	0.000	0.000	0.000	0.000
173	A	205	GLY	0	0.041	0.026	28.768	-0.434	-0.434	0.000	0.000	0.000	0.000
174	A	206	GLN	0	-0.060	-0.023	27.856	0.232	0.232	0.000	0.000	0.000	0.000
175	A	207	LEU	0	0.021	0.016	27.804	-0.349	-0.349	0.000	0.000	0.000	0.000
176	A	208	SER	0	-0.052	-0.025	23.801	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	209	TYR	0	-0.008	-0.022	24.636	0.470	0.470	0.000	0.000	0.000	0.000
178	A	210	LEU	0	-0.009	0.020	19.373	-0.386	-0.386	0.000	0.000	0.000	0.000
179	A	211	PRO	0	0.012	0.023	17.542	0.599	0.599	0.000	0.000	0.000	0.000
180	A	212	GLN	0	-0.036	-0.014	18.985	-0.107	-0.107	0.000	0.000	0.000	0.000
181	A	213	PRO	0	0.019	0.007	16.779	0.314	0.314	0.000	0.000	0.000	0.000
182	A	214	PRO	0	-0.017	-0.011	15.216	-0.689	-0.689	0.000	0.000	0.000	0.000
183	A	215	VAL	0	0.005	-0.011	9.302	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	216	ASN	0	-0.024	-0.007	10.400	-0.147	-0.147	0.000	0.000	0.000	0.000
185	A	217	ALA	0	-0.014	0.008	11.708	1.267	1.267	0.000	0.000	0.000	0.000
186	A	218	PRO	0	-0.021	-0.010	14.344	-0.500	-0.500	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LYS)