FMO DATABASE

FMODB ID: 4JQYN

Calculation Name: 2AR7-A-Xray372

Preferred Name: Adenylate kinase 4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2AR7

Chain ID: A

ChEMBL ID: CHEMBL4926

UniProt ID: P27144

Base Structure: X-ray

Registration Date: 2023-09-22

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2550246.589787
FMO2-HF: Nuclear repulsion	2463165.894496
FMO2-HF: Total energy	-87080.695291
FMO2-MP2: Total energy	-87337.927699

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:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
7.954	10.222	0.018	-0.993	-1.292	-0.002

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.019 / q_NPA : 0.996

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	6	LEU	0	0.050	0.029	3.356	2.658	4.655	0.021	-0.962	-1.056	-0.002
4	A	7	ARG	1	0.795	0.902	5.474	38.305	38.305	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.035	0.010	7.870	1.661	1.661	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.004	0.012	10.823	0.308	0.308	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.006	0.006	14.474	0.600	0.600	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.003	-0.004	17.690	0.401	0.401	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.024	-0.006	20.823	0.107	0.107	0.000	0.000	0.000	0.000
10	A	13	PRO	0	-0.011	0.013	24.396	-0.104	-0.104	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.008	-0.017	28.001	-0.159	-0.159	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.029	0.019	29.772	0.233	0.233	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.024	0.000	25.937	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.042	0.019	26.582	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.902	0.949	21.606	12.251	12.251	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.038	0.036	21.777	-0.564	-0.564	0.000	0.000	0.000	0.000
17	A	20	THR	0	-0.006	-0.002	23.305	-0.239	-0.239	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.002	-0.010	19.739	-0.273	-0.273	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.006	0.007	18.508	-0.710	-0.710	0.000	0.000	0.000	0.000
20	A	23	GLN	0	0.044	0.030	18.828	-0.439	-0.439	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.909	0.961	20.837	11.884	11.884	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.010	0.011	14.990	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.021	-0.005	16.062	-0.945	-0.945	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.004	-0.001	16.491	-0.277	-0.277	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.040	-0.036	18.131	0.037	0.037	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.034	-0.019	12.666	0.097	0.097	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.020	0.028	12.536	-1.825	-1.825	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.048	-0.011	10.397	-1.783	-1.783	0.000	0.000	0.000	0.000
29	A	32	GLN	0	0.063	0.025	12.968	0.609	0.609	0.000	0.000	0.000	0.000
30	A	33	HIS	0	-0.067	-0.056	14.957	-0.406	-0.406	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.016	0.009	13.287	0.597	0.597	0.000	0.000	0.000	0.000
32	A	35	SER	0	0.041	0.010	18.009	0.488	0.488	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.085	0.036	20.883	0.049	0.049	0.000	0.000	0.000	0.000
34	A	37	GLY	0	-0.023	-0.008	23.190	0.310	0.310	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.021	-0.016	20.479	0.882	0.882	0.000	0.000	0.000	0.000
36	A	39	PHE	0	0.096	0.030	16.966	0.126	0.126	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.000	0.018	22.950	0.276	0.276	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.959	0.975	26.430	11.788	11.788	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.928	-0.957	21.272	-14.559	-14.559	0.000	0.000	0.000	0.000
40	A	43	ASN	0	0.021	0.011	22.764	0.500	0.500	0.000	0.000	0.000	0.000
41	A	44	ILE	0	-0.023	-0.002	26.557	0.266	0.266	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.873	0.944	26.533	12.025	12.025	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.070	-0.050	27.074	0.199	0.199	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.007	0.016	29.016	0.071	0.071	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.003	-0.020	25.398	0.242	0.242	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.901	-0.953	28.400	-10.502	-10.502	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.022	-0.030	25.565	0.307	0.307	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.018	0.014	28.446	0.166	0.166	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.840	-0.935	29.482	-8.868	-8.868	0.000	0.000	0.000	0.000
50	A	53	MET	0	-0.052	-0.018	31.278	0.215	0.215	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.006	-0.006	29.958	0.269	0.269	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.977	0.997	32.113	8.730	8.730	0.000	0.000	0.000	0.000
53	A	56	GLN	0	0.065	0.037	34.690	0.526	0.526	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.013	-0.013	33.179	0.108	0.108	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.038	-0.011	32.546	0.177	0.177	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.914	-0.970	36.824	-7.918	-7.918	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.847	0.926	39.726	8.085	8.085	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.069	-0.041	37.810	0.140	0.140	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.006	0.019	38.420	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.014	-0.012	33.202	-0.142	-0.142	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.023	-0.003	29.661	0.014	0.014	0.000	0.000	0.000	0.000
62	A	65	PRO	0	0.032	0.020	31.107	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.806	-0.917	26.879	-10.962	-10.962	0.000	0.000	0.000	0.000
64	A	67	HIS	0	0.033	0.016	26.209	-0.639	-0.639	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.003	0.006	26.759	-0.378	-0.378	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.002	0.002	23.541	-0.486	-0.486	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.020	-0.033	21.546	-0.682	-0.682	0.000	0.000	0.000	0.000
68	A	71	ARG	1	0.942	0.976	21.933	10.898	10.898	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.004	0.000	22.030	-0.461	-0.461	0.000	0.000	0.000	0.000
70	A	73	MET	0	-0.006	0.014	18.095	-0.376	-0.376	0.000	0.000	0.000	0.000
71	A	74	MET	0	-0.006	0.006	17.231	-1.233	-1.233	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.032	-0.008	16.890	-0.817	-0.817	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.827	-0.920	17.155	-16.855	-16.855	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.044	-0.036	13.434	-1.128	-1.128	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.802	-0.881	12.147	-25.430	-25.430	0.000	0.000	0.000	0.000
76	A	79	ASN	0	-0.033	-0.001	12.367	-1.711	-1.711	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.845	0.924	10.564	19.907	19.907	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.872	0.928	7.979	24.127	24.127	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.023	-0.003	4.583	-5.722	-5.713	-0.001	-0.002	-0.006	0.000
80	A	83	GLN	0	-0.008	-0.010	5.154	-2.466	-2.386	-0.001	-0.002	-0.077	0.000
81	A	84	HIS	0	0.044	0.054	4.779	-0.786	-0.604	-0.001	-0.027	-0.153	0.000
82	A	85	TRP	0	-0.030	-0.042	7.904	3.374	3.374	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.029	0.010	10.447	0.091	0.091	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.032	-0.015	13.212	0.982	0.982	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.760	-0.896	15.628	-13.219	-13.219	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.080	-0.059	18.999	0.422	0.422	0.000	0.000	0.000	0.000
87	A	90	PHE	0	-0.017	0.004	17.346	0.751	0.751	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.038	0.017	16.475	-0.732	-0.732	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.924	0.949	19.624	11.200	11.200	0.000	0.000	0.000	0.000
90	A	93	THR	0	0.001	0.010	23.239	0.203	0.203	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.081	0.015	21.911	-0.488	-0.488	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.053	0.039	22.044	-0.343	-0.343	0.000	0.000	0.000	0.000
93	A	96	GLN	0	-0.038	-0.029	20.973	-0.547	-0.547	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.017	0.002	17.968	-0.727	-0.727	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.894	-0.940	17.359	-12.879	-12.879	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.121	-0.065	18.467	-0.431	-0.431	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.023	0.002	13.313	-0.686	-0.686	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.765	-0.896	13.553	-18.141	-18.141	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.905	0.961	13.938	13.674	13.674	0.000	0.000	0.000	0.000
100	A	103	ILE	0	-0.049	-0.015	12.993	-0.358	-0.358	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.145	-0.064	8.782	-2.660	-2.660	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.857	-0.920	6.964	-19.114	-19.114	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.014	-0.018	7.271	-1.972	-1.972	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.796	-0.901	5.211	-30.557	-30.557	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.075	-0.046	8.113	1.172	1.172	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.017	0.021	10.974	-0.230	-0.230	0.000	0.000	0.000	0.000
107	A	110	ILE	0	0.037	0.022	14.539	0.710	0.710	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.040	-0.018	17.344	0.288	0.288	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.013	-0.014	20.873	0.253	0.253	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.046	-0.031	23.788	0.371	0.371	0.000	0.000	0.000	0.000
111	A	114	ILE	0	0.014	-0.003	26.613	0.189	0.189	0.000	0.000	0.000	0.000
112	A	115	PRO	0	0.036	0.026	29.452	0.120	0.120	0.000	0.000	0.000	0.000
113	A	116	PHE	0	0.054	0.013	32.597	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.873	-0.945	35.280	-7.164	-7.164	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.008	0.002	33.391	0.017	0.017	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.034	-0.029	31.470	0.005	0.005	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.937	0.974	35.445	6.971	6.971	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.858	-0.920	39.010	-7.105	-7.105	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.857	0.954	33.865	8.543	8.543	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.015	-0.019	37.423	0.053	0.053	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.015	-0.016	40.434	0.169	0.169	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.890	0.935	42.846	6.884	6.884	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.913	0.971	37.926	7.725	7.725	0.000	0.000	0.000	0.000
124	A	127	TRP	0	0.000	0.006	43.964	0.156	0.156	0.000	0.000	0.000	0.000
125	A	128	ILE	0	-0.015	-0.008	44.965	-0.145	-0.145	0.000	0.000	0.000	0.000
126	A	129	HIS	0	0.060	0.037	47.531	0.025	0.025	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.027	-0.020	49.343	-0.094	-0.094	0.000	0.000	0.000	0.000
128	A	131	PRO	0	-0.012	-0.003	49.890	-0.086	-0.086	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.027	-0.037	49.165	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.010	0.014	45.725	-0.142	-0.142	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.800	0.890	44.555	6.268	6.268	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.014	0.007	40.842	0.084	0.084	0.000	0.000	0.000	0.000
133	A	136	TYR	0	0.009	-0.005	43.734	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.040	-0.032	39.665	0.116	0.116	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.018	-0.002	42.758	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.884	-0.926	41.177	-6.995	-6.995	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.121	-0.066	36.417	-0.210	-0.210	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.037	-0.027	40.915	-0.092	-0.092	0.000	0.000	0.000	0.000
139	A	142	PRO	0	0.015	0.013	43.128	0.056	0.056	0.000	0.000	0.000	0.000
140	A	143	PRO	0	0.018	0.018	46.564	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	144	HIS	0	-0.050	-0.026	48.102	0.134	0.134	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.007	0.005	51.770	0.101	0.101	0.000	0.000	0.000	0.000
143	A	146	HIS	0	0.013	-0.008	52.663	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.001	0.001	52.917	0.094	0.094	0.000	0.000	0.000	0.000
145	A	148	ILE	0	-0.037	-0.007	53.928	0.041	0.041	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.732	-0.831	50.762	-6.396	-6.396	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.815	-0.914	49.018	-6.353	-6.353	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.093	-0.044	50.645	0.066	0.066	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.008	-0.026	53.424	0.113	0.113	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.008	0.015	55.545	0.117	0.117	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.893	-0.931	55.714	-5.584	-5.584	0.000	0.000	0.000	0.000
152	A	155	PRO	0	0.002	-0.010	55.113	-0.097	-0.097	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.030	0.004	49.436	-0.095	-0.095	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.033	-0.021	50.181	0.109	0.109	0.000	0.000	0.000	0.000
155	A	158	GLN	0	-0.068	-0.028	46.777	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	159	GLN	0	-0.014	-0.013	43.176	0.205	0.205	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.929	-0.985	46.105	-6.554	-6.554	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.877	-0.930	41.491	-7.283	-7.283	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.863	-0.934	41.146	-7.579	-7.579	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.946	0.984	42.425	6.274	6.274	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.004	-0.019	41.860	-0.141	-0.141	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.885	-0.938	41.507	-6.993	-6.993	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.048	0.031	42.047	-0.111	-0.111	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.042	-0.021	37.011	-0.238	-0.238	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.002	-0.009	37.095	-0.263	-0.263	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.020	0.000	37.462	-0.161	-0.161	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.926	0.951	35.467	7.706	7.706	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.055	-0.020	31.283	-0.319	-0.319	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.976	0.979	32.551	7.265	7.265	0.000	0.000	0.000	0.000
170	A	173	GLN	0	0.052	0.036	33.616	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	174	TYR	0	-0.007	-0.006	24.493	-0.342	-0.342	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.919	0.935	28.758	8.900	8.900	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.889	-0.923	29.106	-8.743	-8.743	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.075	-0.031	26.958	-0.141	-0.141	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.005	-0.003	24.788	-0.304	-0.304	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.955	0.986	24.225	9.223	9.223	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.021	0.000	24.837	-0.210	-0.210	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.044	0.037	19.376	-0.289	-0.289	0.000	0.000	0.000	0.000
179	A	182	ILE	0	-0.051	-0.023	20.027	-0.456	-0.456	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.933	-0.983	20.738	-10.772	-10.772	0.000	0.000	0.000	0.000
181	A	184	LEU	0	0.002	0.016	18.041	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	185	TYR	0	0.014	-0.014	14.276	-0.211	-0.211	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.911	0.955	16.778	10.512	10.512	0.000	0.000	0.000	0.000
184	A	187	SER	0	-0.063	-0.029	19.076	-0.131	-0.131	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.864	0.936	13.871	16.071	16.071	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.012	0.026	14.331	-0.591	-0.591	0.000	0.000	0.000	0.000
187	A	190	VAL	0	-0.001	0.003	11.029	-0.272	-0.272	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.081	-0.030	13.482	-0.264	-0.264	0.000	0.000	0.000	0.000
189	A	192	HIS	0	0.012	0.011	14.121	0.937	0.937	0.000	0.000	0.000	0.000
190	A	193	GLN	0	-0.006	-0.020	18.264	0.078	0.078	0.000	0.000	0.000	0.000
191	A	194	PHE	0	-0.004	0.014	21.735	0.260	0.260	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.002	-0.016	23.834	0.182	0.182	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.009	0.015	27.206	0.327	0.327	0.000	0.000	0.000	0.000
194	A	197	THR	0	0.060	0.013	29.146	-0.113	-0.113	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.913	-0.947	30.709	-8.960	-8.960	0.000	0.000	0.000	0.000
196	A	199	THR	0	0.061	0.005	29.095	-0.214	-0.214	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.020	-0.006	28.323	-0.220	-0.220	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.951	0.967	26.861	9.492	9.492	0.000	0.000	0.000	0.000
199	A	202	ILE	0	0.004	0.011	23.326	-0.365	-0.365	0.000	0.000	0.000	0.000
200	A	203	TRP	0	-0.036	-0.026	19.934	-0.490	-0.490	0.000	0.000	0.000	0.000
201	A	204	PRO	0	0.049	0.025	21.431	-0.528	-0.528	0.000	0.000	0.000	0.000
202	A	205	TYR	0	0.027	0.019	19.968	-0.566	-0.566	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.015	-0.001	17.168	-0.476	-0.476	0.000	0.000	0.000	0.000
204	A	207	TYR	0	0.017	-0.002	16.659	-0.936	-0.936	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.018	-0.017	16.545	-0.816	-0.816	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.017	0.018	14.369	-0.654	-0.654	0.000	0.000	0.000	0.000
207	A	210	PHE	0	-0.008	-0.012	11.600	-0.926	-0.926	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.053	-0.022	11.668	-1.070	-1.070	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.012	-0.002	11.609	0.012	0.012	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.829	0.939	6.972	22.854	22.854	0.000	0.000	0.000	0.000
211	A	214	ILE	0	-0.002	0.002	6.058	-2.720	-2.720	0.000	0.000	0.000	0.000
212	A	215	THR	0	0.034	0.004	8.985	1.490	1.490	0.000	0.000	0.000	0.000
213	A	216	PRO	0	-0.038	-0.015	11.753	-0.807	-0.807	0.000	0.000	0.000	0.000
214	A	217	ILE	0	0.031	0.009	14.118	-0.214	-0.214	0.000	0.000	0.000	0.000
215	A	218	GLN	0	-0.046	-0.026	16.913	0.364	0.364	0.000	0.000	0.000	0.000
216	A	219	SER	0	0.015	0.018	19.801	0.515	0.515	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.926	0.981	22.395	11.042	11.042	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.902	-0.973	24.076	-11.663	-11.663	0.000	0.000	0.000	0.000
219	A	222	ALA	0	0.023	0.029	21.934	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	223	TYR	0	-0.031	-0.026	21.620	0.327	0.327	0.000	0.000	0.000	0.000
221	A	224	LEU	0	0.038	0.035	27.041	0.070	0.070	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)