FMO DATABASE

FMODB ID: ZV2JN

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	OptAll
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	-2859850.036404
FMO2-HF: Nuclear repulsion	2767337.91656
FMO2-HF: Total energy	-92512.119844
FMO2-MP2: Total energy	-92780.880441

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.
-3.278	-1.554	0.562	-0.817	-1.47	-0.002

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 : -0.004

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	434	VAL	0	0.013	-0.012	3.859	0.332	1.045	-0.002	-0.348	-0.363	0.001
4	A	435	ARG	1	0.874	0.953	6.437	-1.086	-1.086	0.000	0.000	0.000	0.000
5	A	436	LYS	1	0.858	0.912	8.164	-0.084	-0.084	0.000	0.000	0.000	0.000
6	A	437	ALA	0	-0.016	-0.005	10.116	-0.112	-0.112	0.000	0.000	0.000	0.000
7	A	438	GLY	0	0.053	0.021	12.628	0.057	0.057	0.000	0.000	0.000	0.000
8	A	439	ALA	0	0.008	0.017	16.211	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	440	LEU	0	-0.013	-0.004	15.907	0.023	0.023	0.000	0.000	0.000	0.000
10	A	441	ALA	0	-0.027	0.001	19.621	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	442	VAL	0	0.000	-0.015	18.314	0.014	0.014	0.000	0.000	0.000	0.000
12	A	443	LYS	1	0.851	0.920	21.419	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	444	ASN	0	0.001	0.005	21.881	0.003	0.003	0.000	0.000	0.000	0.000
14	A	445	PHE	0	-0.012	-0.014	23.764	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	446	LEU	0	0.022	0.017	24.770	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	447	VAL	0	-0.049	-0.026	24.125	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	448	HIS	0	-0.004	0.011	24.388	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	449	LYS	1	0.890	0.945	22.883	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	450	LYS	1	1.000	0.990	26.774	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	451	ASN	0	0.014	0.000	29.967	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	452	LYS	1	0.810	0.923	26.624	-0.067	-0.067	0.000	0.000	0.000	0.000
22	A	453	LYS	1	0.853	0.906	30.125	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	454	VAL	0	0.021	0.022	26.967	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	455	GLU	-1	-0.855	-0.904	28.921	0.022	0.022	0.000	0.000	0.000	0.000
25	A	456	SER	0	0.038	0.002	28.912	0.004	0.004	0.000	0.000	0.000	0.000
26	A	457	ALA	0	-0.043	-0.008	26.680	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	458	THR	0	0.020	0.015	28.748	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	459	ARG	1	1.022	1.004	29.693	0.000	0.000	0.000	0.000	0.000	0.000
29	A	460	ARG	1	0.952	0.976	27.263	0.018	0.018	0.000	0.000	0.000	0.000
30	A	461	LYS	1	0.978	0.981	29.354	0.040	0.040	0.000	0.000	0.000	0.000
31	A	462	TRP	0	0.005	0.005	23.609	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	463	LYS	1	0.811	0.885	22.094	0.098	0.098	0.000	0.000	0.000	0.000
33	A	464	HIS	0	0.051	0.027	22.171	0.006	0.006	0.000	0.000	0.000	0.000
34	A	465	TYR	0	0.030	0.011	17.230	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	466	TRP	0	0.067	0.049	13.679	0.048	0.048	0.000	0.000	0.000	0.000
36	A	467	VAL	0	-0.017	-0.017	12.591	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	468	SER	0	0.007	-0.002	8.782	-0.086	-0.086	0.000	0.000	0.000	0.000
38	A	469	LEU	0	0.003	0.006	7.442	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	470	LYS	1	0.927	0.972	3.284	1.196	1.401	0.028	-0.062	-0.171	0.000
40	A	471	GLY	0	0.005	-0.001	2.927	-0.314	0.507	0.471	-0.507	-0.786	-0.003
41	A	472	CYS	0	-0.044	-0.003	3.316	-0.410	-0.464	0.066	0.104	-0.116	0.000
42	A	473	THR	0	0.016	0.015	5.995	-0.125	-0.125	0.000	0.000	0.000	0.000
43	A	474	LEU	0	-0.005	0.019	7.175	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	475	PHE	0	0.012	-0.010	5.595	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	476	PHE	0	-0.019	-0.015	10.598	0.005	0.005	0.000	0.000	0.000	0.000
46	A	477	TYR	0	0.052	0.009	10.319	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	478	GLU	-1	-0.766	-0.879	15.881	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	479	SER	0	-0.065	-0.058	19.704	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	480	ASP	-1	-0.879	-0.912	21.550	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	481	GLY	0	-0.038	-0.003	19.343	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	490	ILE	0	0.043	0.005	13.424	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	491	PRO	0	-0.081	-0.022	10.692	0.037	0.037	0.000	0.000	0.000	0.000
53	A	492	LYS	1	0.916	0.969	13.864	0.140	0.140	0.000	0.000	0.000	0.000
54	A	493	HIS	0	0.004	-0.005	15.389	0.029	0.029	0.000	0.000	0.000	0.000
55	A	494	ALA	0	0.019	0.001	10.682	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	495	VAL	0	-0.010	0.000	11.643	0.023	0.023	0.000	0.000	0.000	0.000
57	A	496	TRP	0	0.005	0.008	9.485	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	497	VAL	0	-0.004	-0.010	10.108	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	498	GLU	-1	-0.812	-0.906	10.533	0.487	0.487	0.000	0.000	0.000	0.000
60	A	499	ASN	0	-0.029	-0.013	11.979	-0.086	-0.086	0.000	0.000	0.000	0.000
61	A	500	SER	0	0.000	-0.004	14.379	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	501	ILE	0	0.002	0.025	16.637	0.028	0.028	0.000	0.000	0.000	0.000
63	A	502	VAL	0	-0.025	-0.015	16.234	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	503	GLN	0	0.007	-0.010	19.504	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	504	ALA	0	0.053	0.023	23.000	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	505	VAL	0	-0.058	-0.042	24.819	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	506	PRO	0	0.046	0.014	27.639	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	507	GLU	-1	-0.902	-0.939	30.086	0.051	0.051	0.000	0.000	0.000	0.000
69	A	508	HIS	0	-0.030	-0.018	28.787	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	509	PRO	0	0.043	0.013	31.422	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	510	LYS	1	0.874	0.932	32.883	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	511	LYS	1	0.810	0.911	26.728	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	512	ASP	-1	-0.764	-0.857	29.824	0.033	0.033	0.000	0.000	0.000	0.000
74	A	513	PHE	0	0.031	-0.001	24.932	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	514	VAL	0	-0.027	-0.005	24.176	0.000	0.000	0.000	0.000	0.000	0.000
76	A	515	PHE	0	0.006	0.001	17.352	0.011	0.011	0.000	0.000	0.000	0.000
77	A	516	CYS	0	-0.050	-0.019	22.022	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	517	LEU	0	0.004	0.019	14.667	0.015	0.015	0.000	0.000	0.000	0.000
79	A	518	SER	0	0.034	0.008	19.298	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	519	ASN	0	0.049	0.012	16.703	0.026	0.026	0.000	0.000	0.000	0.000
81	A	520	SER	0	0.044	0.012	15.637	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	521	LEU	0	-0.031	-0.009	17.186	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	522	GLY	0	0.067	0.038	20.685	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	523	ASP	-1	-0.877	-0.937	20.460	0.032	0.032	0.000	0.000	0.000	0.000
85	A	524	ALA	0	-0.010	-0.018	21.149	0.018	0.018	0.000	0.000	0.000	0.000
86	A	525	PHE	0	-0.035	-0.019	18.443	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	526	LEU	0	-0.006	0.008	21.146	0.013	0.013	0.000	0.000	0.000	0.000
88	A	527	PHE	0	-0.003	-0.012	16.101	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	528	GLN	0	0.019	0.009	21.349	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	529	THR	0	-0.012	0.003	19.966	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	530	THR	0	0.040	0.009	22.214	0.005	0.005	0.000	0.000	0.000	0.000
92	A	531	SER	0	0.044	0.022	23.824	0.002	0.002	0.000	0.000	0.000	0.000
93	A	532	GLN	0	0.012	-0.014	23.930	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	533	THR	0	0.076	0.041	22.765	0.006	0.006	0.000	0.000	0.000	0.000
95	A	534	GLU	-1	-0.797	-0.862	18.432	0.069	0.069	0.000	0.000	0.000	0.000
96	A	535	LEU	0	-0.051	-0.025	19.236	0.012	0.012	0.000	0.000	0.000	0.000
97	A	536	GLU	-1	-0.842	-0.912	19.706	0.132	0.132	0.000	0.000	0.000	0.000
98	A	537	ASN	0	-0.020	-0.008	16.997	0.053	0.053	0.000	0.000	0.000	0.000
99	A	538	TRP	0	-0.036	-0.025	11.883	0.061	0.061	0.000	0.000	0.000	0.000
100	A	539	ILE	0	-0.012	-0.009	15.009	0.047	0.047	0.000	0.000	0.000	0.000
101	A	540	THR	0	0.012	0.003	16.197	0.045	0.045	0.000	0.000	0.000	0.000
102	A	541	ALA	0	-0.003	0.007	11.608	0.085	0.085	0.000	0.000	0.000	0.000
103	A	542	ILE	0	0.016	-0.005	11.347	0.157	0.157	0.000	0.000	0.000	0.000
104	A	543	HIS	0	0.054	0.025	12.282	0.066	0.066	0.000	0.000	0.000	0.000
105	A	544	SER	0	0.052	0.020	12.319	0.033	0.033	0.000	0.000	0.000	0.000
106	A	545	ALA	0	-0.063	-0.024	8.188	0.206	0.206	0.000	0.000	0.000	0.000
107	A	546	CYS	0	-0.043	-0.021	9.614	0.100	0.100	0.000	0.000	0.000	0.000
108	A	547	ALA	0	0.016	0.016	12.147	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	548	THR	0	-0.029	-0.021	7.778	0.076	0.076	0.000	0.000	0.000	0.000
110	A	549	ALA	0	0.006	0.007	9.120	0.034	0.034	0.000	0.000	0.000	0.000
111	A	550	VAL	0	0.019	0.009	10.013	-0.114	-0.114	0.000	0.000	0.000	0.000
112	A	551	ALA	0	-0.001	-0.007	12.343	-0.075	-0.075	0.000	0.000	0.000	0.000
113	A	552	ARG	1	0.963	0.976	4.573	-2.705	-2.666	-0.001	-0.004	-0.034	0.000
114	A	553	HIS	0	0.029	0.035	11.170	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	554	HIS	1	0.789	0.874	13.432	-0.379	-0.379	0.000	0.000	0.000	0.000
116	A	555	HIS	0	0.026	0.027	13.827	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	556	LYS	1	0.799	0.872	14.236	-0.358	-0.358	0.000	0.000	0.000	0.000
118	A	557	GLU	-1	-0.790	-0.878	13.255	0.457	0.457	0.000	0.000	0.000	0.000
119	A	558	ASP	-1	-0.812	-0.914	14.383	0.398	0.398	0.000	0.000	0.000	0.000
120	A	559	THR	0	-0.010	-0.027	13.567	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	560	LEU	0	0.012	0.010	15.984	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	561	ARG	1	0.909	0.971	19.112	-0.271	-0.271	0.000	0.000	0.000	0.000
123	A	562	LEU	0	-0.014	0.001	16.613	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	563	LEU	0	0.022	0.004	17.043	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	564	LYS	1	0.923	0.966	20.270	-0.282	-0.282	0.000	0.000	0.000	0.000
126	A	565	SER	0	0.022	0.018	22.835	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	566	GLU	-1	-0.844	-0.892	20.048	0.213	0.213	0.000	0.000	0.000	0.000
128	A	567	ILE	0	-0.022	-0.009	22.843	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	568	LYS	1	1.002	1.017	25.313	-0.146	-0.146	0.000	0.000	0.000	0.000
130	A	569	LYS	1	0.811	0.880	23.801	-0.212	-0.212	0.000	0.000	0.000	0.000
131	A	570	LEU	0	-0.030	-0.008	23.812	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	571	GLU	-1	-0.802	-0.900	28.072	0.141	0.141	0.000	0.000	0.000	0.000
133	A	572	GLN	0	-0.008	-0.016	30.985	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	573	LYS	1	0.930	0.976	26.392	-0.149	-0.149	0.000	0.000	0.000	0.000
135	A	574	ILE	0	-0.016	-0.002	29.922	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	575	ASP	-1	-0.811	-0.894	33.613	0.076	0.076	0.000	0.000	0.000	0.000
137	A	576	MET	0	0.011	0.012	35.751	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	577	ASP	-1	-0.774	-0.914	34.649	0.079	0.079	0.000	0.000	0.000	0.000
139	A	578	GLU	-1	-0.919	-0.962	36.935	0.072	0.072	0.000	0.000	0.000	0.000
140	A	579	LYS	1	0.797	0.892	39.035	-0.080	-0.080	0.000	0.000	0.000	0.000
141	A	580	MET	0	0.008	-0.001	40.110	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	581	LYS	1	0.809	0.902	39.283	-0.061	-0.061	0.000	0.000	0.000	0.000
143	A	582	LYS	1	0.878	0.933	41.022	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	583	MET	0	-0.025	-0.007	44.939	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	584	GLY	0	0.027	0.014	45.324	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	585	GLU	-1	-0.855	-0.952	43.981	0.051	0.051	0.000	0.000	0.000	0.000
147	A	586	MET	0	-0.011	0.004	47.754	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	587	GLN	0	-0.031	-0.010	49.676	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	588	LEU	0	-0.023	-0.015	48.011	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	589	SER	0	-0.068	-0.028	51.928	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	590	SER	0	-0.014	-0.012	55.078	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	591	VAL	0	-0.041	-0.010	52.664	0.000	0.000	0.000	0.000	0.000	0.000
153	A	592	THR	0	0.029	0.004	55.830	0.000	0.000	0.000	0.000	0.000	0.000
154	A	593	ASP	-1	-0.800	-0.887	54.934	0.026	0.026	0.000	0.000	0.000	0.000
155	A	594	SER	0	0.010	0.007	54.849	0.001	0.001	0.000	0.000	0.000	0.000
156	A	595	LYS	1	0.894	0.943	47.155	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	596	ALA	0	0.019	0.014	50.561	0.002	0.002	0.000	0.000	0.000	0.000
158	A	597	ALA	0	0.032	0.016	50.157	0.002	0.002	0.000	0.000	0.000	0.000
159	A	598	ALA	0	-0.010	-0.012	49.028	0.002	0.002	0.000	0.000	0.000	0.000
160	A	599	THR	0	-0.022	-0.023	45.738	0.001	0.001	0.000	0.000	0.000	0.000
161	A	600	ILE	0	-0.013	0.008	45.187	0.003	0.003	0.000	0.000	0.000	0.000
162	A	601	LEU	0	-0.018	-0.010	44.941	0.003	0.003	0.000	0.000	0.000	0.000
163	A	602	ASP	-1	-0.881	-0.950	42.914	0.040	0.040	0.000	0.000	0.000	0.000
164	A	603	GLN	0	0.008	-0.003	37.721	0.002	0.002	0.000	0.000	0.000	0.000
165	A	604	ILE	0	-0.009	0.010	40.152	0.004	0.004	0.000	0.000	0.000	0.000
166	A	605	PHE	0	0.004	-0.008	39.834	0.003	0.003	0.000	0.000	0.000	0.000
167	A	606	VAL	0	-0.015	0.002	35.506	0.004	0.004	0.000	0.000	0.000	0.000
168	A	607	TRP	0	0.010	0.000	35.567	0.004	0.004	0.000	0.000	0.000	0.000
169	A	608	GLU	-1	-0.896	-0.949	35.944	0.062	0.062	0.000	0.000	0.000	0.000
170	A	609	GLN	0	-0.068	-0.037	32.958	0.004	0.004	0.000	0.000	0.000	0.000
171	A	610	ASN	0	0.005	0.003	31.474	0.006	0.006	0.000	0.000	0.000	0.000
172	A	611	LEU	0	0.001	0.014	31.006	0.010	0.010	0.000	0.000	0.000	0.000
173	A	612	GLU	-1	-0.726	-0.794	30.916	0.081	0.081	0.000	0.000	0.000	0.000
174	A	613	GLN	0	-0.013	0.003	24.806	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	614	PHE	0	-0.001	-0.015	26.785	0.016	0.016	0.000	0.000	0.000	0.000
176	A	615	GLN	0	0.059	0.022	27.628	0.019	0.019	0.000	0.000	0.000	0.000
177	A	616	MET	0	-0.035	0.013	24.202	0.013	0.013	0.000	0.000	0.000	0.000
178	A	617	ASP	-1	-0.805	-0.909	22.541	0.197	0.197	0.000	0.000	0.000	0.000
179	A	618	LEU	0	-0.050	0.000	22.913	0.024	0.024	0.000	0.000	0.000	0.000
180	A	619	PHE	0	0.002	-0.016	23.977	0.013	0.013	0.000	0.000	0.000	0.000
181	A	620	ARG	1	0.812	0.895	17.587	-0.245	-0.245	0.000	0.000	0.000	0.000
182	A	621	PHE	0	0.014	-0.007	18.444	0.033	0.033	0.000	0.000	0.000	0.000
183	A	622	ARG	1	0.887	0.928	20.899	-0.134	-0.134	0.000	0.000	0.000	0.000
184	A	623	CYS	0	-0.049	-0.014	20.267	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	624	TYR	0	-0.049	-0.036	16.625	0.031	0.031	0.000	0.000	0.000	0.000
186	A	625	LEU	0	-0.007	0.004	18.165	0.031	0.031	0.000	0.000	0.000	0.000
187	A	626	ALA	0	-0.002	0.010	20.623	0.002	0.002	0.000	0.000	0.000	0.000
188	A	627	SER	0	-0.052	-0.040	16.847	0.017	0.017	0.000	0.000	0.000	0.000
189	A	628	LEU	0	-0.026	-0.031	14.528	0.023	0.023	0.000	0.000	0.000	0.000
190	A	629	GLN	0	0.002	-0.001	18.228	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	630	GLY	0	0.014	0.028	20.968	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	631	GLY	0	-0.012	0.006	22.610	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	632	GLU	-1	-0.934	-0.969	24.032	0.132	0.132	0.000	0.000	0.000	0.000
194	A	633	LEU	0	-0.018	-0.022	21.167	0.013	0.013	0.000	0.000	0.000	0.000
195	A	634	PRO	0	-0.004	0.003	24.160	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	635	ASN	0	0.052	0.005	27.368	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	636	PRO	0	0.051	0.011	27.558	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	637	LYS	1	0.972	0.979	29.623	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	638	ARG	1	0.967	0.983	32.557	-0.094	-0.094	0.000	0.000	0.000	0.000
200	A	639	LEU	0	0.028	0.029	26.902	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	640	LEU	0	-0.011	-0.017	30.779	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	641	ALA	0	-0.019	0.002	33.037	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	642	PHE	0	0.021	0.001	32.986	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	643	ALA	0	-0.045	0.009	33.078	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	644	SER	0	0.034	0.001	34.436	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	645	ARG	1	1.002	0.996	37.010	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	646	PRO	0	0.033	0.001	36.853	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	647	THR	0	-0.040	-0.037	32.207	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	648	LYS	1	0.877	0.926	34.923	-0.065	-0.065	0.000	0.000	0.000	0.000
210	A	649	VAL	0	0.002	0.004	36.965	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	650	ALA	0	-0.025	-0.010	33.995	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	651	MET	0	-0.056	-0.027	30.816	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	652	GLY	0	0.027	0.014	34.364	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	653	ARG	1	0.910	0.946	36.824	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	654	LEU	0	-0.031	-0.004	30.276	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	655	GLY	0	-0.002	0.015	34.195	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	656	ILE	0	-0.058	-0.025	29.879	0.001	0.001	0.000	0.000	0.000	0.000
218	A	657	PHE	0	0.053	0.037	32.397	0.005	0.005	0.000	0.000	0.000	0.000
219	A	658	SER	0	0.000	-0.010	28.686	0.002	0.002	0.000	0.000	0.000	0.000
220	A	659	VAL	0	0.069	0.033	24.839	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	660	SER	0	0.015	0.000	23.877	0.008	0.008	0.000	0.000	0.000	0.000
222	A	661	SER	0	0.004	-0.015	25.048	0.003	0.003	0.000	0.000	0.000	0.000
223	A	662	PHE	0	0.000	0.005	27.798	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	663	HIS	0	0.029	-0.019	19.437	0.006	0.006	0.000	0.000	0.000	0.000
225	A	664	ALA	0	0.008	0.009	23.934	0.001	0.001	0.000	0.000	0.000	0.000
226	A	665	LEU	0	-0.005	-0.014	24.910	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	666	VAL	0	0.003	0.005	25.415	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	667	ALA	0	0.049	0.022	21.912	0.000	0.000	0.000	0.000	0.000	0.000
229	A	668	ALA	0	-0.007	0.000	23.839	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	669	ARG	1	0.800	0.888	26.064	-0.086	-0.086	0.000	0.000	0.000	0.000
231	A	670	THR	0	-0.064	-0.023	22.813	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	671	GLY	0	0.023	0.027	23.509	0.006	0.006	0.000	0.000	0.000	0.000

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