FMO DATABASE

FMODB ID: 6Y3MZ

Calculation Name: 4K2O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K2O

Chain ID: A

ChEMBL ID:

UniProt ID: Q13009

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2856271.648971
FMO2-HF: Nuclear repulsion	2763759.998524
FMO2-HF: Total energy	-92511.650447
FMO2-MP2: Total energy	-92780.231408

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:432:GLY)

Summations of interaction energy for fragment #1(A:432:GLY)

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.
-2.81	-1.055	0.077	-0.657	-1.176	0

Interaction energy analysis for fragmet #1(A:432:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / 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].
3	A	434	VAL	0	0.006	-0.016	3.799	1.825	2.581	-0.008	-0.320	-0.428
4	A	435	ARG	1	0.887	0.967	6.715	-1.716	-1.716	0.000	0.000	0.000
5	A	436	LYS	1	0.891	0.930	8.731	-0.376	-0.376	0.000	0.000	0.000
6	A	437	ALA	0	-0.023	-0.014	10.561	-0.016	-0.016	0.000	0.000	0.000
7	A	438	GLY	0	0.034	0.024	12.896	0.001	0.001	0.000	0.000	0.000
8	A	439	ALA	0	0.001	0.014	16.393	-0.005	-0.005	0.000	0.000	0.000
9	A	440	LEU	0	-0.006	-0.003	16.124	0.020	0.020	0.000	0.000	0.000
10	A	441	ALA	0	-0.027	0.002	19.805	-0.017	-0.017	0.000	0.000	0.000
11	A	442	VAL	0	0.005	-0.008	18.523	0.018	0.018	0.000	0.000	0.000
12	A	443	LYS	1	0.848	0.926	21.676	-0.084	-0.084	0.000	0.000	0.000
13	A	444	ASN	0	-0.007	-0.001	22.083	0.007	0.007	0.000	0.000	0.000
14	A	445	PHE	0	-0.014	-0.013	24.052	-0.008	-0.008	0.000	0.000	0.000
15	A	446	LEU	0	0.017	0.018	24.830	-0.008	-0.008	0.000	0.000	0.000
16	A	447	VAL	0	-0.053	-0.033	24.418	0.006	0.006	0.000	0.000	0.000
17	A	448	HIS	0	0.050	0.028	24.635	-0.017	-0.017	0.000	0.000	0.000
18	A	449	LYS	1	0.931	0.972	24.631	-0.069	-0.069	0.000	0.000	0.000
19	A	450	LYS	1	1.019	0.996	27.196	-0.050	-0.050	0.000	0.000	0.000
20	A	451	ASN	0	0.017	0.014	29.384	0.002	0.002	0.000	0.000	0.000
21	A	452	LYS	1	0.814	0.940	27.374	-0.105	-0.105	0.000	0.000	0.000
22	A	453	LYS	1	0.851	0.890	30.544	-0.065	-0.065	0.000	0.000	0.000
23	A	454	VAL	0	0.035	0.025	27.419	-0.001	-0.001	0.000	0.000	0.000
24	A	455	GLU	-1	-0.871	-0.913	29.247	0.055	0.055	0.000	0.000	0.000
25	A	456	SER	0	0.057	0.013	29.185	0.009	0.009	0.000	0.000	0.000
26	A	457	ALA	0	-0.036	0.005	26.899	-0.005	-0.005	0.000	0.000	0.000
27	A	458	THR	0	0.026	0.016	28.977	-0.005	-0.005	0.000	0.000	0.000
28	A	459	ARG	1	1.015	0.999	29.889	-0.038	-0.038	0.000	0.000	0.000
29	A	460	ARG	1	0.953	0.970	27.173	-0.046	-0.046	0.000	0.000	0.000
30	A	461	LYS	1	0.971	0.985	29.302	-0.018	-0.018	0.000	0.000	0.000
31	A	462	TRP	0	-0.001	-0.008	24.084	-0.003	-0.003	0.000	0.000	0.000
32	A	463	LYS	1	0.817	0.893	22.234	-0.008	-0.008	0.000	0.000	0.000
33	A	464	HIS	0	0.027	0.015	22.287	0.011	0.011	0.000	0.000	0.000
34	A	465	TYR	0	0.034	0.016	17.351	-0.012	-0.012	0.000	0.000	0.000
35	A	466	TRP	0	0.068	0.045	13.582	0.040	0.040	0.000	0.000	0.000
36	A	467	VAL	0	-0.001	-0.017	12.851	-0.015	-0.015	0.000	0.000	0.000
37	A	468	SER	0	0.005	0.005	8.835	-0.044	-0.044	0.000	0.000	0.000
38	A	469	LEU	0	0.013	0.008	7.868	-0.024	-0.024	0.000	0.000	0.000
39	A	470	LYS	1	0.936	0.975	3.247	0.658	0.850	0.028	-0.058	-0.162
40	A	471	GLY	0	-0.004	0.002	3.509	0.220	0.809	0.049	-0.197	-0.442
41	A	472	CYS	0	-0.002	0.010	4.028	-1.342	-1.192	0.009	-0.072	-0.087
42	A	473	THR	0	-0.001	0.001	6.391	-0.333	-0.333	0.000	0.000	0.000
43	A	474	LEU	0	0.008	0.019	7.590	0.042	0.042	0.000	0.000	0.000
44	A	475	PHE	0	-0.006	-0.019	5.673	-0.122	-0.122	0.000	0.000	0.000
45	A	476	PHE	0	-0.007	-0.008	10.765	0.002	0.002	0.000	0.000	0.000
46	A	477	TYR	0	0.037	0.002	10.327	-0.052	-0.052	0.000	0.000	0.000
47	A	478	GLU	-1	-0.761	-0.874	15.976	0.003	0.003	0.000	0.000	0.000
48	A	479	SER	0	-0.029	-0.018	19.733	-0.011	-0.011	0.000	0.000	0.000
49	A	480	ASP	-1	-0.922	-0.951	21.155	-0.035	-0.035	0.000	0.000	0.000
50	A	481	GLY	0	-0.016	0.004	18.958	-0.011	-0.011	0.000	0.000	0.000
51	A	490	ILE	0	0.031	-0.004	13.465	-0.019	-0.019	0.000	0.000	0.000
52	A	491	PRO	0	-0.074	-0.019	10.747	0.030	0.030	0.000	0.000	0.000
53	A	492	LYS	1	0.919	0.977	13.793	0.024	0.024	0.000	0.000	0.000
54	A	493	HIS	0	-0.012	-0.012	15.397	0.005	0.005	0.000	0.000	0.000
55	A	494	ALA	0	0.033	0.008	10.784	-0.019	-0.019	0.000	0.000	0.000
56	A	495	VAL	0	-0.013	0.004	11.945	-0.006	-0.006	0.000	0.000	0.000
57	A	496	TRP	0	0.007	0.018	9.724	0.043	0.043	0.000	0.000	0.000
58	A	497	VAL	0	0.004	-0.017	10.566	-0.054	-0.054	0.000	0.000	0.000
59	A	498	GLU	-1	-0.884	-0.950	10.673	0.595	0.595	0.000	0.000	0.000
60	A	499	ASN	0	-0.027	-0.012	12.477	-0.096	-0.096	0.000	0.000	0.000
61	A	500	SER	0	0.031	0.010	14.786	-0.081	-0.081	0.000	0.000	0.000
62	A	501	ILE	0	-0.007	0.018	16.925	0.022	0.022	0.000	0.000	0.000
63	A	502	VAL	0	-0.011	-0.008	16.632	-0.017	-0.017	0.000	0.000	0.000
64	A	503	GLN	0	-0.006	-0.019	19.853	-0.021	-0.021	0.000	0.000	0.000
65	A	504	ALA	0	0.041	0.019	23.425	-0.005	-0.005	0.000	0.000	0.000
66	A	505	VAL	0	-0.043	-0.033	25.280	-0.004	-0.004	0.000	0.000	0.000
67	A	506	PRO	0	0.030	-0.001	27.947	-0.006	-0.006	0.000	0.000	0.000
68	A	507	GLU	-1	-0.893	-0.927	30.338	0.084	0.084	0.000	0.000	0.000
69	A	508	HIS	0	-0.056	-0.032	29.151	-0.008	-0.008	0.000	0.000	0.000
70	A	509	PRO	0	0.039	0.020	31.733	-0.003	-0.003	0.000	0.000	0.000
71	A	510	LYS	1	0.900	0.937	33.196	-0.046	-0.046	0.000	0.000	0.000
72	A	511	LYS	1	0.819	0.913	27.362	-0.070	-0.070	0.000	0.000	0.000
73	A	512	ASP	-1	-0.756	-0.847	29.822	0.078	0.078	0.000	0.000	0.000
74	A	513	PHE	0	0.006	-0.015	25.016	0.003	0.003	0.000	0.000	0.000
75	A	514	VAL	0	-0.001	0.007	24.364	0.007	0.007	0.000	0.000	0.000
76	A	515	PHE	0	0.013	0.004	17.637	0.007	0.007	0.000	0.000	0.000
77	A	516	CYS	0	-0.068	-0.029	22.294	-0.010	-0.010	0.000	0.000	0.000
78	A	517	LEU	0	0.010	0.021	14.851	0.014	0.014	0.000	0.000	0.000
79	A	518	SER	0	0.042	0.013	19.493	-0.024	-0.024	0.000	0.000	0.000
80	A	519	ASN	0	0.005	-0.013	16.861	0.022	0.022	0.000	0.000	0.000
81	A	520	SER	0	0.042	0.015	16.279	-0.030	-0.030	0.000	0.000	0.000
82	A	521	LEU	0	0.002	0.004	17.812	-0.019	-0.019	0.000	0.000	0.000
83	A	522	GLY	0	0.054	0.041	21.075	-0.021	-0.021	0.000	0.000	0.000
84	A	523	ASP	-1	-0.881	-0.935	20.504	0.124	0.124	0.000	0.000	0.000
85	A	524	ALA	0	0.003	-0.013	21.385	0.022	0.022	0.000	0.000	0.000
86	A	525	PHE	0	-0.039	-0.018	18.426	-0.024	-0.024	0.000	0.000	0.000
87	A	526	LEU	0	-0.021	-0.004	21.440	0.013	0.013	0.000	0.000	0.000
88	A	527	PHE	0	0.014	-0.006	16.263	-0.008	-0.008	0.000	0.000	0.000
89	A	528	GLN	0	0.001	0.006	21.421	-0.005	-0.005	0.000	0.000	0.000
90	A	529	THR	0	-0.006	0.007	20.381	-0.013	-0.013	0.000	0.000	0.000
91	A	530	THR	0	0.027	0.001	22.257	-0.005	-0.005	0.000	0.000	0.000
92	A	531	SER	0	0.043	0.011	24.067	-0.006	-0.006	0.000	0.000	0.000
93	A	532	GLN	0	0.017	-0.016	24.318	0.008	0.008	0.000	0.000	0.000
94	A	533	THR	0	0.060	0.031	23.034	0.009	0.009	0.000	0.000	0.000
95	A	534	GLU	-1	-0.775	-0.863	18.696	0.197	0.197	0.000	0.000	0.000
96	A	535	LEU	0	-0.065	-0.030	19.668	0.032	0.032	0.000	0.000	0.000
97	A	536	GLU	-1	-0.839	-0.911	20.244	0.197	0.197	0.000	0.000	0.000
98	A	537	ASN	0	0.004	0.004	17.593	0.049	0.049	0.000	0.000	0.000
99	A	538	TRP	0	-0.050	-0.035	12.229	0.095	0.095	0.000	0.000	0.000
100	A	539	ILE	0	-0.024	-0.009	15.651	0.072	0.072	0.000	0.000	0.000
101	A	540	THR	0	0.011	0.004	16.081	0.050	0.050	0.000	0.000	0.000
102	A	541	ALA	0	-0.003	0.005	12.081	0.093	0.093	0.000	0.000	0.000
103	A	542	ILE	0	0.013	-0.006	11.666	0.215	0.215	0.000	0.000	0.000
104	A	543	HIS	0	0.044	0.022	12.728	0.085	0.085	0.000	0.000	0.000
105	A	544	SER	0	0.051	0.027	12.018	0.000	0.000	0.000	0.000	0.000
106	A	545	ALA	0	-0.056	-0.018	8.535	0.170	0.170	0.000	0.000	0.000
107	A	546	CYS	0	-0.049	-0.022	9.374	0.064	0.064	0.000	0.000	0.000
108	A	547	ALA	0	0.018	0.020	11.917	-0.057	-0.057	0.000	0.000	0.000
109	A	548	THR	0	-0.047	-0.045	7.436	0.045	0.045	0.000	0.000	0.000
110	A	549	ALA	0	0.000	-0.004	8.619	-0.078	-0.078	0.000	0.000	0.000
111	A	550	VAL	0	0.016	0.014	9.570	-0.157	-0.157	0.000	0.000	0.000
112	A	551	ALA	0	0.002	-0.011	12.157	-0.088	-0.088	0.000	0.000	0.000
113	A	552	ARG	1	0.965	0.973	4.021	-1.691	-1.623	-0.001	-0.010	-0.057
114	A	553	HIS	0	0.013	0.035	11.053	-0.079	-0.079	0.000	0.000	0.000
115	A	554	HIS	1	0.801	0.883	13.450	-0.328	-0.328	0.000	0.000	0.000
116	A	555	HIS	0	0.021	0.022	13.702	-0.024	-0.024	0.000	0.000	0.000
117	A	556	LYS	1	0.822	0.900	14.317	-0.225	-0.225	0.000	0.000	0.000
118	A	557	GLU	-1	-0.818	-0.906	13.211	0.258	0.258	0.000	0.000	0.000
119	A	558	ASP	-1	-0.864	-0.937	13.983	0.324	0.324	0.000	0.000	0.000
120	A	559	THR	0	0.021	-0.008	12.979	0.026	0.026	0.000	0.000	0.000
121	A	560	LEU	0	0.021	0.015	15.360	-0.017	-0.017	0.000	0.000	0.000
122	A	561	ARG	1	0.962	0.985	18.610	-0.182	-0.182	0.000	0.000	0.000
123	A	562	LEU	0	-0.005	0.016	16.213	-0.024	-0.024	0.000	0.000	0.000
124	A	563	LEU	0	0.004	-0.001	16.411	-0.019	-0.019	0.000	0.000	0.000
125	A	564	LYS	1	0.949	0.985	19.589	-0.238	-0.238	0.000	0.000	0.000
126	A	565	SER	0	-0.001	0.006	22.406	-0.023	-0.023	0.000	0.000	0.000
127	A	566	GLU	-1	-0.847	-0.904	19.659	0.194	0.194	0.000	0.000	0.000
128	A	567	ILE	0	-0.014	-0.006	22.246	-0.011	-0.011	0.000	0.000	0.000
129	A	568	LYS	1	0.992	1.012	24.813	-0.128	-0.128	0.000	0.000	0.000
130	A	569	LYS	1	0.824	0.890	23.455	-0.185	-0.185	0.000	0.000	0.000
131	A	570	LEU	0	-0.020	-0.005	23.599	-0.010	-0.010	0.000	0.000	0.000
132	A	571	GLU	-1	-0.834	-0.910	27.706	0.142	0.142	0.000	0.000	0.000
133	A	572	GLN	0	-0.001	-0.005	30.541	-0.007	-0.007	0.000	0.000	0.000
134	A	573	LYS	1	0.939	0.984	26.004	-0.150	-0.150	0.000	0.000	0.000
135	A	574	ILE	0	0.002	-0.002	29.305	-0.006	-0.006	0.000	0.000	0.000
136	A	575	ASP	-1	-0.827	-0.891	33.099	0.077	0.077	0.000	0.000	0.000
137	A	576	MET	0	-0.002	-0.005	35.508	-0.007	-0.007	0.000	0.000	0.000
138	A	577	ASP	-1	-0.820	-0.942	34.309	0.085	0.085	0.000	0.000	0.000
139	A	578	GLU	-1	-0.928	-0.959	36.591	0.084	0.084	0.000	0.000	0.000
140	A	579	LYS	1	0.791	0.880	38.758	-0.080	-0.080	0.000	0.000	0.000
141	A	580	MET	0	0.015	0.009	39.993	-0.005	-0.005	0.000	0.000	0.000
142	A	581	LYS	1	0.815	0.910	39.065	-0.072	-0.072	0.000	0.000	0.000
143	A	582	LYS	1	0.890	0.947	40.905	-0.076	-0.076	0.000	0.000	0.000
144	A	583	MET	0	-0.033	-0.009	44.647	-0.003	-0.003	0.000	0.000	0.000
145	A	584	GLY	0	0.028	0.013	45.015	-0.003	-0.003	0.000	0.000	0.000
146	A	585	GLU	-1	-0.847	-0.945	43.799	0.060	0.060	0.000	0.000	0.000
147	A	586	MET	0	-0.019	-0.003	47.620	-0.002	-0.002	0.000	0.000	0.000
148	A	587	GLN	0	-0.054	-0.028	49.317	-0.002	-0.002	0.000	0.000	0.000
149	A	588	LEU	0	-0.014	-0.009	48.013	-0.002	-0.002	0.000	0.000	0.000
150	A	589	SER	0	-0.048	-0.007	51.778	-0.002	-0.002	0.000	0.000	0.000
151	A	590	SER	0	-0.002	-0.007	54.839	-0.001	-0.001	0.000	0.000	0.000
152	A	591	VAL	0	-0.048	-0.011	52.199	-0.001	-0.001	0.000	0.000	0.000
153	A	592	THR	0	0.018	0.003	55.435	0.000	0.000	0.000	0.000	0.000
154	A	593	ASP	-1	-0.804	-0.897	55.000	0.031	0.031	0.000	0.000	0.000
155	A	594	SER	0	0.025	0.009	54.716	0.001	0.001	0.000	0.000	0.000
156	A	595	LYS	1	0.946	0.976	47.913	-0.036	-0.036	0.000	0.000	0.000
157	A	596	ALA	0	0.026	0.006	50.585	0.002	0.002	0.000	0.000	0.000
158	A	597	ALA	0	0.006	0.005	49.983	0.002	0.002	0.000	0.000	0.000
159	A	598	ALA	0	-0.020	-0.017	49.042	0.002	0.002	0.000	0.000	0.000
160	A	599	THR	0	-0.037	-0.024	45.458	0.002	0.002	0.000	0.000	0.000
161	A	600	ILE	0	0.011	0.008	44.890	0.003	0.003	0.000	0.000	0.000
162	A	601	LEU	0	-0.017	-0.007	44.731	0.003	0.003	0.000	0.000	0.000
163	A	602	ASP	-1	-0.893	-0.949	42.239	0.051	0.051	0.000	0.000	0.000
164	A	603	GLN	0	-0.005	0.000	37.626	0.002	0.002	0.000	0.000	0.000
165	A	604	ILE	0	-0.017	0.003	39.894	0.005	0.005	0.000	0.000	0.000
166	A	605	PHE	0	0.009	-0.010	39.917	0.004	0.004	0.000	0.000	0.000
167	A	606	VAL	0	-0.028	-0.004	35.331	0.005	0.005	0.000	0.000	0.000
168	A	607	TRP	0	0.013	-0.002	35.391	0.004	0.004	0.000	0.000	0.000
169	A	608	GLU	-1	-0.930	-0.958	35.573	0.077	0.077	0.000	0.000	0.000
170	A	609	GLN	0	-0.027	-0.021	33.085	0.007	0.007	0.000	0.000	0.000
171	A	610	ASN	0	0.024	0.008	31.077	0.009	0.009	0.000	0.000	0.000
172	A	611	LEU	0	0.026	0.020	30.615	0.011	0.011	0.000	0.000	0.000
173	A	612	GLU	-1	-0.745	-0.796	31.162	0.109	0.109	0.000	0.000	0.000
174	A	613	GLN	0	-0.009	-0.005	24.954	0.000	0.000	0.000	0.000	0.000
175	A	614	PHE	0	-0.011	-0.010	26.461	0.017	0.017	0.000	0.000	0.000
176	A	615	GLN	0	0.045	0.022	27.146	0.020	0.020	0.000	0.000	0.000
177	A	616	MET	0	-0.037	0.008	24.281	0.016	0.016	0.000	0.000	0.000
178	A	617	ASP	-1	-0.839	-0.920	22.299	0.238	0.238	0.000	0.000	0.000
179	A	618	LEU	0	-0.040	-0.006	22.650	0.025	0.025	0.000	0.000	0.000
180	A	619	PHE	0	0.002	-0.010	23.968	0.012	0.012	0.000	0.000	0.000
181	A	620	ARG	1	0.835	0.910	17.265	-0.303	-0.303	0.000	0.000	0.000
182	A	621	PHE	0	0.021	-0.002	18.022	0.036	0.036	0.000	0.000	0.000
183	A	622	ARG	1	0.898	0.929	20.576	-0.151	-0.151	0.000	0.000	0.000
184	A	623	CYS	0	-0.038	-0.010	20.240	-0.006	-0.006	0.000	0.000	0.000
185	A	624	TYR	0	-0.055	-0.046	16.275	0.037	0.037	0.000	0.000	0.000
186	A	625	LEU	0	-0.007	0.008	17.601	0.033	0.033	0.000	0.000	0.000
187	A	626	ALA	0	-0.008	0.005	20.030	-0.003	-0.003	0.000	0.000	0.000
188	A	627	SER	0	-0.072	-0.051	16.387	0.024	0.024	0.000	0.000	0.000
189	A	628	LEU	0	-0.001	-0.016	14.039	0.017	0.017	0.000	0.000	0.000
190	A	629	GLN	0	-0.024	-0.022	17.745	-0.028	-0.028	0.000	0.000	0.000
191	A	630	GLY	0	0.023	0.031	20.697	-0.025	-0.025	0.000	0.000	0.000
192	A	631	GLY	0	-0.031	0.000	22.403	-0.024	-0.024	0.000	0.000	0.000
193	A	632	GLU	-1	-0.927	-0.963	24.135	0.156	0.156	0.000	0.000	0.000
194	A	633	LEU	0	-0.031	-0.033	21.564	0.011	0.011	0.000	0.000	0.000
195	A	634	PRO	0	0.003	0.012	24.217	-0.019	-0.019	0.000	0.000	0.000
196	A	635	ASN	0	0.024	-0.007	27.319	-0.002	-0.002	0.000	0.000	0.000
197	A	636	PRO	0	0.067	0.023	28.163	-0.003	-0.003	0.000	0.000	0.000
198	A	637	LYS	1	0.982	0.982	30.114	-0.097	-0.097	0.000	0.000	0.000
199	A	638	ARG	1	0.956	0.975	32.562	-0.111	-0.111	0.000	0.000	0.000
200	A	639	LEU	0	0.044	0.035	27.138	-0.004	-0.004	0.000	0.000	0.000
201	A	640	LEU	0	0.006	-0.005	31.363	-0.004	-0.004	0.000	0.000	0.000
202	A	641	ALA	0	-0.051	-0.014	33.470	-0.006	-0.006	0.000	0.000	0.000
203	A	642	PHE	0	0.001	0.001	32.906	-0.004	-0.004	0.000	0.000	0.000
204	A	643	ALA	0	-0.047	-0.004	33.913	0.000	0.000	0.000	0.000	0.000
205	A	644	SER	0	0.027	0.000	34.999	-0.008	-0.008	0.000	0.000	0.000
206	A	645	ARG	1	1.013	0.990	37.442	-0.055	-0.055	0.000	0.000	0.000
207	A	646	PRO	0	0.039	0.003	37.523	-0.001	-0.001	0.000	0.000	0.000
208	A	647	THR	0	-0.036	-0.037	32.846	-0.001	-0.001	0.000	0.000	0.000
209	A	648	LYS	1	0.913	0.942	35.573	-0.082	-0.082	0.000	0.000	0.000
210	A	649	VAL	0	-0.002	0.004	37.735	-0.002	-0.002	0.000	0.000	0.000
211	A	650	ALA	0	-0.029	-0.010	34.477	-0.002	-0.002	0.000	0.000	0.000
212	A	651	MET	0	-0.013	0.002	31.590	-0.001	-0.001	0.000	0.000	0.000
213	A	652	GLY	0	0.019	0.007	35.031	-0.001	-0.001	0.000	0.000	0.000
214	A	653	ARG	1	0.896	0.943	37.222	-0.059	-0.059	0.000	0.000	0.000
215	A	654	LEU	0	-0.047	-0.017	30.767	-0.002	-0.002	0.000	0.000	0.000
216	A	655	GLY	0	0.011	0.027	34.700	-0.001	-0.001	0.000	0.000	0.000
217	A	656	ILE	0	-0.062	-0.031	30.374	0.002	0.002	0.000	0.000	0.000
218	A	657	PHE	0	0.036	0.030	33.225	0.004	0.004	0.000	0.000	0.000
219	A	658	SER	0	0.015	0.009	29.250	0.004	0.004	0.000	0.000	0.000
220	A	659	VAL	0	0.076	0.030	25.216	-0.002	-0.002	0.000	0.000	0.000
221	A	660	SER	0	0.017	0.003	24.848	0.008	0.008	0.000	0.000	0.000
222	A	661	SER	0	0.011	-0.018	25.793	0.006	0.006	0.000	0.000	0.000
223	A	662	PHE	0	-0.023	-0.005	28.482	-0.002	-0.002	0.000	0.000	0.000
224	A	663	HIS	0	0.028	-0.020	20.008	-0.002	-0.002	0.000	0.000	0.000
225	A	664	ALA	0	-0.007	-0.003	24.482	0.002	0.002	0.000	0.000	0.000
226	A	665	LEU	0	-0.009	-0.013	25.477	-0.006	-0.006	0.000	0.000	0.000
227	A	666	VAL	0	-0.002	0.006	25.881	-0.006	-0.006	0.000	0.000	0.000
228	A	667	ALA	0	0.019	0.018	22.437	-0.004	-0.004	0.000	0.000	0.000
229	A	668	ALA	0	0.031	0.017	24.450	-0.003	-0.003	0.000	0.000	0.000
230	A	669	ARG	1	0.765	0.870	26.367	-0.116	-0.116	0.000	0.000	0.000
231	A	670	THR	0	-0.060	-0.043	22.941	-0.011	-0.011	0.000	0.000	0.000
232	A	671	GLY	0	0.033	0.037	24.198	0.006	0.006	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:432:GLY)