FMO DATABASE

FMODB ID: VK5Y1

Calculation Name: 5A3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5A3V

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SV68

Base Structure: X-ray

Registration Date: 2023-09-26

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	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4506777.105776
FMO2-HF: Nuclear repulsion	4387695.568987
FMO2-HF: Total energy	-119081.53679
FMO2-MP2: Total energy	-119431.217078

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.
-53	-50.606	16.081	-8.45	-10.024	-0.095

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 : 0.918 / q_NPA : 0.942

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	MET	0	-0.079	-0.007	1.738	-49.569	-50.126	12.623	-6.553	-5.512	-0.074
4	A	7	HIS	0	0.013	0.012	3.892	11.986	12.261	0.001	-0.096	-0.180	-0.001
5	A	8	ALA	0	-0.016	-0.018	7.008	-0.763	-0.763	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.021	0.032	10.128	1.215	1.215	0.000	0.000	0.000	0.000
7	A	10	GLN	0	0.006	-0.014	13.822	-1.473	-1.473	0.000	0.000	0.000	0.000
8	A	11	TYR	0	0.056	0.035	16.368	0.961	0.961	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.013	-0.027	19.108	-0.624	-0.624	0.000	0.000	0.000	0.000
10	A	13	SER	0	0.002	0.006	21.680	0.286	0.286	0.000	0.000	0.000	0.000
11	A	14	TYR	0	-0.057	-0.064	25.138	-0.088	-0.088	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.043	-0.031	27.705	0.175	0.175	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.023	0.022	25.873	0.241	0.241	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.006	0.004	26.334	0.068	0.068	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.035	0.003	22.994	-0.460	-0.460	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.029	0.023	22.372	-0.542	-0.542	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.024	0.002	23.181	-0.196	-0.196	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.102	-0.053	17.794	-0.416	-0.416	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.875	-0.945	15.988	-17.346	-17.346	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.056	-0.035	12.961	-2.402	-2.402	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.027	-0.002	10.910	0.543	0.543	0.000	0.000	0.000	0.000
22	A	25	GLN	0	0.004	-0.016	6.970	-4.955	-4.955	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.007	0.007	7.206	3.350	3.350	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.027	-0.009	4.531	-7.591	-7.494	-0.001	-0.025	-0.070	0.000
25	A	28	VAL	0	-0.008	0.006	2.152	-0.680	-0.061	2.695	-0.876	-2.438	-0.010
26	A	29	PRO	0	-0.023	-0.015	5.060	3.553	3.655	-0.001	-0.011	-0.090	0.000
27	A	30	THR	0	0.033	0.015	7.746	-1.651	-1.651	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.052	0.001	9.601	1.448	1.448	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.974	0.960	12.923	19.146	19.146	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.017	0.003	16.049	-0.289	-0.289	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.001	-0.004	18.772	-0.227	-0.227	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.871	-0.928	15.325	-18.792	-18.792	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.037	0.020	14.368	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	37	CYS	0	-0.001	-0.002	7.747	-0.707	-0.707	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.011	-0.013	10.293	0.466	0.466	0.000	0.000	0.000	0.000
36	A	39	LYS	1	1.001	1.000	5.188	37.398	37.398	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.022	-0.018	8.368	3.485	3.485	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.816	-0.902	10.337	-22.211	-22.211	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.001	-0.061	13.081	0.739	0.739	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.062	0.004	13.833	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.056	-0.014	16.583	0.746	0.746	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.031	0.027	19.127	-0.186	-0.186	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.058	-0.053	21.819	1.202	1.202	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.055	0.015	25.079	-0.160	-0.160	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.008	-0.005	25.432	0.094	0.094	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.813	-0.907	21.963	-14.608	-14.608	0.000	0.000	0.000	0.000
47	A	50	TRP	0	0.059	0.031	24.079	0.095	0.095	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.885	0.941	25.641	10.439	10.439	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.007	-0.001	24.412	0.396	0.396	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.040	0.033	23.592	0.385	0.385	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.948	0.973	25.841	10.055	10.055	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.025	0.003	29.093	0.382	0.382	0.000	0.000	0.000	0.000
53	A	56	MET	0	-0.113	-0.044	30.653	0.222	0.222	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.013	0.001	28.496	0.270	0.270	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.958	1.023	30.373	9.654	9.654	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.009	-0.023	30.602	0.313	0.313	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.039	-0.017	28.934	-0.327	-0.327	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.028	0.041	24.622	-0.418	-0.418	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.057	0.031	22.141	0.427	0.427	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.937	0.959	22.005	12.182	12.182	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.952	0.977	15.895	17.275	17.275	0.000	0.000	0.000	0.000
62	A	65	PHE	0	-0.025	0.042	20.777	-0.328	-0.328	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.018	-0.022	16.417	0.230	0.230	0.000	0.000	0.000	0.000
64	A	67	CYS	0	-0.044	-0.021	18.016	-0.400	-0.400	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.058	0.046	11.636	0.331	0.331	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.016	0.019	15.751	0.450	0.450	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.024	0.014	16.495	-1.023	-1.023	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.008	-0.015	17.320	-0.607	-0.607	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.777	-0.862	18.709	-14.163	-14.163	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.031	0.014	14.348	-0.409	-0.409	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.010	0.001	15.764	1.156	1.156	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.006	0.003	12.844	-1.366	-1.366	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.865	-0.922	11.449	-21.589	-21.589	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.023	-0.004	11.143	-2.321	-2.321	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.011	-0.003	7.128	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.897	-0.951	8.659	-28.360	-28.360	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.053	-0.021	11.171	0.138	0.138	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.051	0.038	14.617	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.017	-0.033	16.324	0.556	0.556	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.044	-0.024	18.999	0.734	0.734	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.071	-0.023	18.011	0.652	0.652	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.919	0.958	20.707	11.937	11.937	0.000	0.000	0.000	0.000
83	A	86	ASN	0	-0.056	-0.014	22.880	0.385	0.385	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.049	-0.021	18.015	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.905	0.955	17.256	14.727	14.727	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.006	-0.010	13.014	-0.345	-0.345	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.030	0.012	13.437	1.096	1.096	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.883	-0.929	14.790	-14.965	-14.965	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.831	0.908	13.782	19.378	19.378	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.013	-0.014	15.657	1.157	1.157	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.018	-0.012	17.519	-0.700	-0.700	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.000	-0.004	16.952	0.435	0.435	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.021	-0.002	19.024	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.032	-0.008	14.266	0.118	0.118	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.040	-0.009	18.176	0.978	0.978	0.000	0.000	0.000	0.000
96	A	99	HIS	0	-0.063	-0.035	20.347	0.026	0.026	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.012	0.006	22.095	0.321	0.321	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.004	-0.008	20.155	0.447	0.447	0.000	0.000	0.000	0.000
99	A	102	GLY	0	-0.074	-0.027	17.712	-0.559	-0.559	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.003	-0.008	13.407	-0.072	-0.072	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.017	0.000	12.256	-1.886	-1.886	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.053	-0.010	13.212	-0.494	-0.494	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.061	0.006	8.631	-0.518	-0.518	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.870	-0.932	3.741	-65.455	-64.931	0.000	-0.264	-0.261	-0.002
105	A	108	PHE	0	-0.004	-0.020	2.696	-4.323	-2.989	0.764	-0.625	-1.473	-0.008
106	A	109	ALA	0	0.022	0.020	7.071	1.383	1.383	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.007	0.012	10.322	-0.310	-0.310	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.040	0.025	12.623	1.091	1.091	0.000	0.000	0.000	0.000
109	A	112	THR	0	-0.011	-0.012	16.049	0.317	0.317	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.778	-0.909	19.178	-13.593	-13.593	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.907	0.943	20.728	12.050	12.050	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.043	-0.008	21.166	0.568	0.568	0.000	0.000	0.000	0.000
113	A	116	THR	0	0.005	0.001	17.998	-0.858	-0.858	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.015	0.010	20.497	0.574	0.574	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.974	0.981	21.014	12.593	12.593	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.800	0.902	16.348	17.788	17.788	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.028	-0.002	21.877	-0.246	-0.246	0.000	0.000	0.000	0.000
118	A	121	GLN	0	0.034	0.002	22.836	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.892	-0.949	23.910	-11.563	-11.563	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.053	-0.010	23.682	0.214	0.214	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.028	0.011	21.583	-0.625	-0.625	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.049	0.006	17.040	0.168	0.168	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.043	0.017	19.126	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.892	-0.968	20.313	-13.467	-13.467	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.023	0.016	20.930	0.488	0.488	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.020	0.008	18.459	0.283	0.283	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.019	-0.022	20.403	0.114	0.114	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.028	-0.012	23.538	0.497	0.497	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.026	0.015	21.443	0.616	0.616	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.020	0.008	23.956	0.666	0.666	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.027	0.001	26.209	0.573	0.573	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.083	0.026	27.925	0.508	0.508	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.007	-0.004	26.489	0.480	0.480	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.049	-0.038	29.654	0.420	0.420	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.014	-0.001	31.957	0.387	0.387	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.041	0.015	32.510	0.326	0.326	0.000	0.000	0.000	0.000
137	A	140	GLN	0	0.005	0.014	33.358	0.113	0.113	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.008	-0.027	35.537	0.310	0.310	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.011	-0.009	37.781	0.307	0.307	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.015	-0.012	37.363	0.210	0.210	0.000	0.000	0.000	0.000
141	A	144	ASN	0	0.003	0.007	37.216	0.243	0.243	0.000	0.000	0.000	0.000
142	A	145	PRO	0	-0.083	-0.017	39.786	0.254	0.254	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.049	0.030	42.211	0.240	0.240	0.000	0.000	0.000	0.000
144	A	147	GLY	0	-0.040	-0.008	43.298	0.193	0.193	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.004	-0.008	42.590	0.185	0.185	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.910	0.945	42.642	6.981	6.981	0.000	0.000	0.000	0.000
147	A	150	LEU	0	0.046	0.010	37.352	0.038	0.038	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.849	-0.896	41.428	-7.344	-7.344	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.006	-0.010	43.648	0.016	0.016	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.051	-0.024	46.556	0.219	0.219	0.000	0.000	0.000	0.000
151	A	154	GLY	0	-0.072	-0.049	47.250	0.076	0.076	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.918	0.988	47.770	6.786	6.786	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.906	0.948	48.748	6.331	6.331	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.013	-0.016	47.526	0.030	0.030	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.016	0.000	49.015	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	159	ILE	0	0.000	-0.007	42.824	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.003	0.012	44.555	0.028	0.028	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.027	-0.012	38.678	-0.134	-0.134	0.000	0.000	0.000	0.000
159	A	162	THR	0	0.010	-0.013	40.888	0.007	0.007	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.000	0.000	36.568	-0.202	-0.202	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.020	0.001	36.485	-0.280	-0.280	0.000	0.000	0.000	0.000
162	A	165	SER	0	0.027	0.014	35.372	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.048	0.039	32.226	-0.272	-0.272	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.026	0.002	29.330	0.035	0.035	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.029	0.017	30.145	0.035	0.035	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.020	0.010	32.350	0.187	0.187	0.000	0.000	0.000	0.000
167	A	170	HIS	0	0.033	0.004	29.359	0.138	0.138	0.000	0.000	0.000	0.000
168	A	171	TYR	0	0.011	-0.006	27.550	0.009	0.009	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.011	-0.012	33.736	0.222	0.222	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.013	-0.005	36.754	0.234	0.234	0.000	0.000	0.000	0.000
171	A	174	GLN	0	0.023	0.009	33.038	0.233	0.233	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.023	-0.001	33.743	0.145	0.145	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.013	-0.011	37.887	0.192	0.192	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.807	0.891	41.133	7.285	7.285	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.003	0.009	37.276	0.148	0.148	0.000	0.000	0.000	0.000
176	A	179	ALA	0	-0.025	0.002	41.634	0.092	0.092	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.008	0.005	43.583	0.168	0.168	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.014	0.020	44.988	0.218	0.218	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.057	-0.022	46.726	0.014	0.014	0.000	0.000	0.000	0.000
180	A	183	VAL	0	-0.013	-0.018	42.584	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	184	THR	0	-0.008	-0.001	45.936	0.068	0.068	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.017	0.004	41.848	-0.151	-0.151	0.000	0.000	0.000	0.000
183	A	186	THR	0	0.013	0.022	42.637	0.082	0.082	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.015	-0.015	39.568	-0.254	-0.254	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.045	0.029	40.052	0.193	0.193	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.070	0.025	41.616	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.945	0.964	37.200	8.338	8.338	0.000	0.000	0.000	0.000
188	A	191	ASN	0	0.005	0.005	36.059	-0.125	-0.125	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.030	0.015	39.409	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.881	-0.946	41.513	-7.206	-7.206	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.017	0.017	33.492	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.033	0.033	38.584	-0.082	-0.082	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.981	0.981	39.931	6.850	6.850	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.103	-0.065	38.731	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.078	-0.037	35.170	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.039	0.019	39.016	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	200	ALA	0	-0.058	-0.025	42.343	0.141	0.141	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.791	-0.860	43.913	-6.785	-6.785	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.786	-0.852	47.286	-6.153	-6.153	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.014	-0.018	43.629	-0.149	-0.149	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.028	-0.016	45.966	0.114	0.114	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.776	-0.901	45.213	-7.251	-7.251	0.000	0.000	0.000	0.000
203	A	206	TYR	0	-0.039	-0.030	40.058	0.155	0.155	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.908	0.953	42.370	7.480	7.480	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.004	0.013	47.237	0.156	0.156	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.059	0.018	50.482	-0.083	-0.083	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.881	-0.944	52.491	-5.972	-5.972	0.000	0.000	0.000	0.000
208	A	211	GLY	0	-0.006	-0.004	48.432	-0.057	-0.057	0.000	0.000	0.000	0.000
209	A	212	ALA	0	-0.039	-0.025	48.175	-0.115	-0.115	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.042	-0.016	49.249	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.054	-0.022	46.052	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.989	1.004	49.713	5.709	5.709	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.023	-0.011	51.755	0.019	0.019	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.005	-0.002	51.599	0.133	0.133	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.059	-0.056	53.890	0.134	0.134	0.000	0.000	0.000	0.000
216	A	219	GLY	0	-0.027	-0.015	55.996	0.083	0.083	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.867	0.940	52.729	6.026	6.026	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.929	0.971	53.777	5.672	5.672	0.000	0.000	0.000	0.000
219	A	222	TYR	0	-0.017	-0.036	48.357	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.790	-0.883	49.132	-6.245	-6.245	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.049	-0.032	44.573	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	225	VAL	0	0.004	0.007	43.088	0.018	0.018	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.016	0.008	37.516	-0.095	-0.095	0.000	0.000	0.000	0.000
224	A	227	HIS	0	0.047	0.019	40.209	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	228	CYS	0	-0.005	0.003	35.187	-0.226	-0.226	0.000	0.000	0.000	0.000
226	A	229	ALA	0	-0.022	0.009	36.258	-0.189	-0.189	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.004	-0.019	35.550	0.002	0.002	0.000	0.000	0.000	0.000
228	A	231	GLY	0	-0.007	-0.006	39.819	0.103	0.103	0.000	0.000	0.000	0.000
229	A	232	ILE	0	0.006	0.010	43.024	0.145	0.145	0.000	0.000	0.000	0.000
230	A	233	PRO	0	0.023	0.020	45.585	-0.069	-0.069	0.000	0.000	0.000	0.000
231	A	234	PHE	0	0.059	0.001	47.609	0.027	0.027	0.000	0.000	0.000	0.000
232	A	235	SER	0	0.049	0.013	49.271	0.008	0.008	0.000	0.000	0.000	0.000
233	A	236	VAL	0	-0.001	0.015	49.319	0.109	0.109	0.000	0.000	0.000	0.000
234	A	237	PHE	0	0.051	0.006	44.149	0.064	0.064	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.929	-0.951	50.183	-5.856	-5.856	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.020	-0.002	53.133	0.070	0.070	0.000	0.000	0.000	0.000
237	A	240	ASN	0	-0.046	-0.028	51.543	0.140	0.140	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.046	0.001	48.876	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.002	-0.020	52.551	0.138	0.138	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.893	-0.956	54.268	-5.499	-5.499	0.000	0.000	0.000	0.000
241	A	244	ASN	0	-0.035	-0.033	53.054	0.029	0.029	0.000	0.000	0.000	0.000
242	A	245	GLY	0	0.008	0.022	50.457	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.837	0.890	45.856	6.969	6.969	0.000	0.000	0.000	0.000
244	A	247	VAL	0	0.021	0.011	43.650	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	248	ILE	0	-0.039	-0.026	38.928	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.896	-0.958	39.195	-8.332	-8.332	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.015	0.001	33.580	-0.236	-0.236	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.072	-0.033	31.506	-0.214	-0.214	0.000	0.000	0.000	0.000
249	A	252	PRO	0	0.060	0.044	33.847	0.074	0.074	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.036	0.005	35.426	-0.248	-0.248	0.000	0.000	0.000	0.000
251	A	254	PRO	0	0.030	-0.006	36.656	0.151	0.151	0.000	0.000	0.000	0.000
252	A	255	ASN	0	0.033	0.009	39.422	0.216	0.216	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.024	0.031	39.933	0.186	0.186	0.000	0.000	0.000	0.000
254	A	257	MET	0	0.001	-0.001	38.324	0.125	0.125	0.000	0.000	0.000	0.000
255	A	258	TRP	0	0.028	0.016	41.450	0.085	0.085	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.007	-0.004	44.759	0.204	0.204	0.000	0.000	0.000	0.000
257	A	260	TYR	0	-0.008	-0.017	42.875	0.178	0.178	0.000	0.000	0.000	0.000
258	A	261	ALA	0	-0.001	0.012	45.509	0.119	0.119	0.000	0.000	0.000	0.000
259	A	262	VAL	0	0.023	0.015	46.998	0.143	0.143	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.949	0.980	48.902	6.478	6.478	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.965	0.980	46.419	6.973	6.973	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.030	-0.006	50.239	0.105	0.105	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.086	-0.042	52.489	0.116	0.116	0.000	0.000	0.000	0.000
264	A	267	MET	0	-0.025	-0.001	53.844	0.116	0.116	0.000	0.000	0.000	0.000
265	A	268	SER	0	-0.019	-0.007	52.414	0.076	0.076	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.912	0.951	53.297	5.411	5.411	0.000	0.000	0.000	0.000
267	A	270	LYS	1	0.888	0.962	52.045	5.773	5.773	0.000	0.000	0.000	0.000
268	A	271	GLN	0	-0.019	0.000	47.330	-0.089	-0.089	0.000	0.000	0.000	0.000
269	A	272	LEU	0	0.002	0.000	43.437	-0.038	-0.038	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.039	-0.035	41.202	0.031	0.031	0.000	0.000	0.000	0.000
271	A	274	PRO	0	0.026	0.033	38.505	-0.115	-0.115	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.027	-0.009	34.861	0.055	0.055	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.021	-0.016	33.704	-0.241	-0.241	0.000	0.000	0.000	0.000
274	A	277	LEU	0	0.000	0.006	27.732	0.129	0.129	0.000	0.000	0.000	0.000
275	A	278	ILE	0	-0.026	-0.010	30.296	-0.169	-0.169	0.000	0.000	0.000	0.000
276	A	279	PRO	0	-0.020	0.002	25.892	0.200	0.200	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.959	0.967	27.995	9.428	9.428	0.000	0.000	0.000	0.000
278	A	281	ALA	0	0.077	0.041	25.659	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.837	-0.928	26.930	-10.331	-10.331	0.000	0.000	0.000	0.000
280	A	283	ASN	0	-0.009	-0.008	30.141	0.303	0.303	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.007	0.005	22.744	0.122	0.122	0.000	0.000	0.000	0.000
282	A	285	GLU	-1	-0.894	-0.960	27.043	-11.124	-11.124	0.000	0.000	0.000	0.000
283	A	286	PHE	0	-0.024	0.003	28.138	0.130	0.130	0.000	0.000	0.000	0.000
284	A	287	MET	0	-0.014	-0.010	28.648	0.290	0.290	0.000	0.000	0.000	0.000
285	A	288	VAL	0	0.002	-0.004	24.682	0.021	0.021	0.000	0.000	0.000	0.000
286	A	289	ASN	0	-0.042	-0.031	27.687	-0.097	-0.097	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.002	-0.002	30.676	0.234	0.234	0.000	0.000	0.000	0.000
288	A	291	VAL	0	-0.016	-0.007	27.528	0.166	0.166	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.911	0.967	28.801	10.263	10.263	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.928	-0.968	30.210	-8.797	-8.797	0.000	0.000	0.000	0.000
291	A	294	GLY	0	-0.010	0.004	32.730	0.280	0.280	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.869	0.946	34.182	8.624	8.624	0.000	0.000	0.000	0.000
293	A	296	VAL	0	-0.020	-0.006	31.555	0.152	0.152	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.976	0.987	31.759	9.046	9.046	0.000	0.000	0.000	0.000
295	A	298	THR	0	-0.001	0.019	25.623	0.209	0.209	0.000	0.000	0.000	0.000
296	A	299	VAL	0	-0.051	-0.022	28.826	0.014	0.014	0.000	0.000	0.000	0.000
297	A	300	ILE	0	0.003	0.000	23.224	-0.193	-0.193	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.809	-0.884	26.454	-11.194	-11.194	0.000	0.000	0.000	0.000
299	A	302	SER	0	-0.041	-0.034	24.292	0.011	0.011	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.935	0.972	19.585	14.524	14.524	0.000	0.000	0.000	0.000
301	A	304	HIS	0	0.016	0.002	18.602	0.221	0.221	0.000	0.000	0.000	0.000
302	A	305	PRO	0	0.056	0.041	14.198	-0.613	-0.613	0.000	0.000	0.000	0.000
303	A	306	LEU	0	0.026	0.006	8.821	0.708	0.708	0.000	0.000	0.000	0.000
304	A	307	SER	0	0.004	-0.013	12.306	0.706	0.706	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.971	0.993	13.421	16.605	16.605	0.000	0.000	0.000	0.000
306	A	309	ALA	0	0.018	0.016	15.185	1.027	1.027	0.000	0.000	0.000	0.000
307	A	310	GLU	-1	-0.819	-0.914	17.022	-16.631	-16.631	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.867	-0.931	19.839	-13.567	-13.567	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.024	-0.004	19.589	0.748	0.748	0.000	0.000	0.000	0.000
310	A	313	TRP	0	-0.040	-0.037	20.394	0.552	0.552	0.000	0.000	0.000	0.000
311	A	314	ALA	0	0.001	-0.009	22.294	0.644	0.644	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.903	0.956	24.746	11.978	11.978	0.000	0.000	0.000	0.000
313	A	316	SER	0	-0.039	-0.033	24.329	0.650	0.650	0.000	0.000	0.000	0.000
314	A	317	ILE	0	-0.084	-0.049	25.655	0.466	0.466	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.909	-0.946	28.351	-9.503	-9.503	0.000	0.000	0.000	0.000
316	A	319	GLY	0	-0.043	-0.010	30.028	0.379	0.379	0.000	0.000	0.000	0.000
317	A	320	HIS	0	-0.117	-0.063	31.604	0.494	0.494	0.000	0.000	0.000	0.000
318	A	321	ALA	0	-0.038	-0.010	28.345	0.043	0.043	0.000	0.000	0.000	0.000
319	A	322	THR	0	-0.043	-0.034	30.163	0.359	0.359	0.000	0.000	0.000	0.000
320	A	323	GLY	0	-0.007	0.010	29.674	-0.214	-0.214	0.000	0.000	0.000	0.000
321	A	324	LYS	1	0.821	0.916	24.438	12.790	12.790	0.000	0.000	0.000	0.000
322	A	325	ILE	0	0.009	0.016	21.664	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	326	ILE	0	-0.018	-0.015	18.329	-0.321	-0.321	0.000	0.000	0.000	0.000
324	A	327	VAL	0	0.030	0.015	14.050	0.257	0.257	0.000	0.000	0.000	0.000
325	A	328	GLU	-1	-0.922	-0.944	14.204	-18.216	-18.216	0.000	0.000	0.000	0.000
326	A	329	PRO	0	-0.093	0.014	8.539	-0.223	-0.223	0.000	0.000	0.000	0.000

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