FMO DATABASE

FMODB ID: GY6V1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4519832.544339
FMO2-HF: Nuclear repulsion	4400748.796117
FMO2-HF: Total energy	-119083.748222
FMO2-MP2: Total energy	-119433.420105

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.
-78.304	-80.938	36.441	-16.102	-17.706	-0.187

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 : 0.858 / q_NPA : 0.915

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	-0.050	-0.008	1.781	-46.401	-47.091	16.006	-7.685	-7.630	-0.077
4	A	7	HIS	0	0.028	0.023	3.232	15.732	15.891	0.060	0.156	-0.375	-0.001
5	A	8	ALA	0	-0.012	-0.007	5.923	-0.548	-0.548	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.013	0.018	9.110	1.241	1.241	0.000	0.000	0.000	0.000
7	A	10	GLN	0	-0.036	-0.036	12.896	-0.628	-0.628	0.000	0.000	0.000	0.000
8	A	11	TYR	0	0.031	0.013	15.588	0.962	0.962	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.000	-0.040	18.444	-0.545	-0.545	0.000	0.000	0.000	0.000
10	A	13	SER	0	-0.008	-0.004	21.166	0.373	0.373	0.000	0.000	0.000	0.000
11	A	14	TYR	0	-0.052	-0.046	24.384	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.038	-0.024	26.981	0.093	0.093	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.021	0.014	25.172	0.229	0.229	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.019	0.010	25.496	0.042	0.042	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.007	-0.010	22.150	-0.512	-0.512	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.015	0.012	21.755	-0.552	-0.552	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.009	0.008	22.588	-0.076	-0.076	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.086	-0.040	16.934	-0.276	-0.276	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.839	-0.895	15.577	-18.278	-18.278	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.033	-0.035	12.184	-2.804	-2.804	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.021	-0.005	10.511	0.691	0.691	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.005	-0.014	6.368	-6.300	-6.300	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.003	0.005	6.592	3.780	3.780	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.033	-0.001	4.828	-8.097	-8.097	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.010	0.006	2.333	-0.521	0.583	2.346	-0.809	-2.641	-0.008
26	A	29	PRO	0	-0.030	-0.019	5.004	3.897	3.989	-0.001	-0.012	-0.080	0.000
27	A	30	THR	0	0.069	0.044	7.468	-0.518	-0.518	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.058	-0.002	9.243	1.240	1.240	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.854	0.911	12.960	19.711	19.711	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.013	0.001	15.958	-0.245	-0.245	0.000	0.000	0.000	0.000
31	A	34	ASN	0	0.012	0.001	18.729	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.815	-0.907	15.373	-18.540	-18.540	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.037	0.013	14.479	0.175	0.175	0.000	0.000	0.000	0.000
34	A	37	CYS	0	-0.014	-0.003	8.143	-0.842	-0.842	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.002	0.001	10.149	0.909	0.909	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.893	0.940	3.970	49.129	49.252	-0.001	-0.014	-0.109	0.000
37	A	40	LEU	0	-0.047	-0.022	8.079	3.626	3.626	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.820	-0.890	9.883	-21.754	-21.754	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.007	-0.008	12.661	0.513	0.513	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.004	0.002	13.256	-0.175	-0.175	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.029	-0.027	15.978	0.831	0.831	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.022	0.022	18.405	-0.254	-0.254	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.051	-0.031	21.326	1.143	1.143	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.067	0.017	24.722	-0.185	-0.185	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.006	-0.002	24.723	0.130	0.130	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.788	-0.885	20.955	-15.160	-15.160	0.000	0.000	0.000	0.000
47	A	50	TRP	0	0.017	0.004	23.410	0.109	0.109	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.887	0.952	25.213	10.361	10.361	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.010	0.002	23.847	0.419	0.419	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.066	0.050	22.098	0.576	0.576	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.958	0.972	25.145	10.326	10.326	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.042	0.015	28.256	0.442	0.442	0.000	0.000	0.000	0.000
53	A	56	MET	0	-0.082	-0.033	29.801	0.326	0.326	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.002	-0.001	27.987	0.306	0.306	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.904	0.975	29.884	9.796	9.796	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.018	-0.017	30.141	0.341	0.341	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.008	-0.004	28.663	-0.351	-0.351	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.013	0.030	23.780	-0.393	-0.393	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.066	0.046	21.542	0.464	0.464	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.890	0.914	22.253	12.240	12.240	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.933	0.977	16.584	17.471	17.471	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.005	0.026	20.442	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.034	0.018	15.918	0.492	0.492	0.000	0.000	0.000	0.000
64	A	67	CYS	0	-0.070	-0.032	17.740	-0.230	-0.230	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.064	0.047	11.061	0.113	0.113	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.011	0.000	15.250	0.431	0.431	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.037	0.013	15.910	-1.231	-1.231	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.001	-0.028	16.791	-0.739	-0.739	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.781	-0.853	18.601	-14.210	-14.210	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.023	0.006	14.036	-0.584	-0.584	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.022	0.008	15.629	1.189	1.189	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.026	0.016	12.656	-1.521	-1.521	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.848	-0.898	11.159	-20.776	-20.776	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.017	-0.009	11.023	-2.241	-2.241	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.030	-0.019	7.232	0.019	0.019	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.874	-0.941	8.745	-26.712	-26.712	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.032	-0.024	11.266	0.265	0.265	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.039	0.039	14.814	0.055	0.055	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.007	-0.018	16.597	0.470	0.470	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.020	-0.010	19.356	0.708	0.708	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.053	-0.019	18.026	0.633	0.633	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.805	0.894	21.021	13.047	13.047	0.000	0.000	0.000	0.000
83	A	86	ASN	0	-0.048	-0.029	22.753	0.503	0.503	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.051	-0.021	17.947	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.890	0.938	16.988	14.981	14.981	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.025	0.001	12.887	-0.397	-0.397	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.045	0.027	13.506	1.180	1.180	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.843	-0.899	14.958	-14.369	-14.369	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.839	0.900	13.672	19.346	19.346	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.030	-0.016	15.464	1.126	1.126	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.002	-0.008	17.436	-0.656	-0.656	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.015	-0.002	16.912	0.521	0.521	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.007	-0.005	19.011	0.009	0.009	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.044	-0.005	14.001	0.118	0.118	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.028	-0.003	17.928	0.880	0.880	0.000	0.000	0.000	0.000
96	A	99	HIS	0	-0.028	-0.023	20.185	-0.128	-0.128	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.020	0.002	22.039	0.350	0.350	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.011	-0.012	19.641	0.232	0.232	0.000	0.000	0.000	0.000
99	A	102	GLY	0	-0.041	-0.001	17.384	-0.420	-0.420	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.010	-0.008	13.124	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.025	0.004	11.772	-2.079	-2.079	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.048	-0.003	12.564	-0.698	-0.698	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.069	0.012	7.823	-0.978	-0.978	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.773	-0.868	1.700	-119.258	-122.385	14.715	-6.862	-4.726	-0.092
105	A	108	PHE	0	0.009	-0.021	2.215	-1.228	-1.523	3.316	-0.876	-2.145	-0.009
106	A	109	ALA	0	0.020	0.023	6.721	0.817	0.817	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.004	0.007	9.879	-0.131	-0.131	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.025	0.022	12.460	1.038	1.038	0.000	0.000	0.000	0.000
109	A	112	THR	0	0.007	-0.005	15.931	0.256	0.256	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.775	-0.876	19.161	-13.195	-13.195	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.916	0.945	20.923	11.930	11.930	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.019	0.004	20.901	0.583	0.583	0.000	0.000	0.000	0.000
113	A	116	THR	0	-0.004	-0.010	17.578	-0.866	-0.866	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.005	0.007	20.272	0.579	0.579	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.913	0.941	20.785	13.221	13.221	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.777	0.876	16.136	17.679	17.679	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.004	0.008	21.767	-0.216	-0.216	0.000	0.000	0.000	0.000
118	A	121	GLN	0	0.029	0.008	22.845	-0.280	-0.280	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.896	-0.964	23.925	-11.433	-11.433	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.048	-0.012	23.259	0.215	0.215	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.042	0.023	20.922	-0.591	-0.591	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.038	0.009	16.386	0.085	0.085	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.044	0.014	18.452	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.878	-0.961	19.945	-13.920	-13.920	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.029	0.025	20.610	0.593	0.593	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.026	0.004	18.174	0.312	0.312	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.012	0.006	20.101	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.001	0.002	23.291	0.484	0.484	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.020	-0.004	20.643	0.568	0.568	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.040	0.026	23.540	0.614	0.614	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.019	0.009	25.613	0.603	0.603	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.077	0.023	27.296	0.521	0.521	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.022	0.002	25.993	0.521	0.521	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.047	-0.041	29.123	0.470	0.470	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.009	-0.005	31.476	0.388	0.388	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.050	0.023	32.318	0.357	0.357	0.000	0.000	0.000	0.000
137	A	140	GLN	0	-0.026	0.004	32.877	0.110	0.110	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.009	-0.009	35.223	0.295	0.295	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.003	-0.005	37.440	0.309	0.309	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.013	-0.021	36.985	0.236	0.236	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.012	-0.001	37.340	0.314	0.314	0.000	0.000	0.000	0.000
142	A	145	PRO	0	-0.038	-0.006	39.751	0.233	0.233	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.033	0.017	42.111	0.240	0.240	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.001	0.010	43.129	0.203	0.203	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.029	-0.009	42.212	0.144	0.144	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.880	0.936	42.019	7.333	7.333	0.000	0.000	0.000	0.000
147	A	150	LEU	0	0.007	-0.002	36.908	0.038	0.038	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.792	-0.877	41.043	-7.305	-7.305	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.005	-0.002	43.713	0.071	0.071	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.042	-0.040	46.776	0.194	0.194	0.000	0.000	0.000	0.000
151	A	154	GLY	0	-0.064	-0.019	46.411	0.068	0.068	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.871	0.951	47.104	6.889	6.889	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.873	0.930	48.421	6.351	6.351	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.007	-0.011	47.333	0.036	0.036	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.016	-0.002	49.074	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	159	ILE	0	-0.020	-0.016	42.556	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.000	0.012	43.953	0.053	0.053	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.026	-0.010	37.982	-0.133	-0.133	0.000	0.000	0.000	0.000
159	A	162	THR	0	0.010	-0.007	40.133	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.022	0.001	36.078	-0.204	-0.204	0.000	0.000	0.000	0.000
161	A	164	ALA	0	-0.007	-0.002	35.742	-0.308	-0.308	0.000	0.000	0.000	0.000
162	A	165	SER	0	0.020	0.022	34.144	0.025	0.025	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.045	0.032	31.333	-0.303	-0.303	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.029	0.012	28.531	0.116	0.116	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.003	0.011	29.393	0.039	0.039	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.050	0.012	31.762	0.194	0.194	0.000	0.000	0.000	0.000
167	A	170	HIS	0	0.018	-0.006	28.702	0.167	0.167	0.000	0.000	0.000	0.000
168	A	171	TYR	0	0.005	0.001	27.096	0.033	0.033	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.009	-0.008	33.335	0.234	0.234	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.002	-0.007	36.366	0.247	0.247	0.000	0.000	0.000	0.000
171	A	174	GLN	0	0.016	0.001	32.895	0.236	0.236	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.023	0.005	33.457	0.179	0.179	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.002	-0.003	37.786	0.197	0.197	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.791	0.880	40.972	7.305	7.305	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.007	-0.003	36.915	0.170	0.170	0.000	0.000	0.000	0.000
176	A	179	ALA	0	-0.032	-0.007	41.339	0.126	0.126	0.000	0.000	0.000	0.000
177	A	180	ASN	0	0.010	0.008	43.189	0.225	0.225	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.014	0.019	44.781	0.205	0.205	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.037	-0.009	46.655	0.061	0.061	0.000	0.000	0.000	0.000
180	A	183	VAL	0	-0.035	-0.035	41.958	-0.057	-0.057	0.000	0.000	0.000	0.000
181	A	184	THR	0	0.006	-0.007	45.402	0.015	0.015	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.013	-0.001	41.315	-0.173	-0.173	0.000	0.000	0.000	0.000
183	A	186	THR	0	0.000	0.000	41.748	0.088	0.088	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.023	-0.007	38.900	-0.247	-0.247	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.054	0.039	39.697	0.183	0.183	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.051	0.004	40.854	-0.149	-0.149	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.918	0.962	36.154	8.629	8.629	0.000	0.000	0.000	0.000
188	A	191	ASN	0	0.007	-0.006	35.127	-0.072	-0.072	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.033	0.019	38.634	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.767	-0.870	41.157	-7.197	-7.197	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.003	0.015	32.503	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.050	0.024	37.885	-0.086	-0.086	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.876	0.911	39.330	7.064	7.064	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.083	-0.049	37.629	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.059	-0.025	34.515	-0.225	-0.225	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.040	0.015	38.432	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	200	ALA	0	-0.026	-0.013	41.899	0.140	0.140	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.792	-0.862	43.576	-6.848	-6.848	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.766	-0.815	46.648	-6.204	-6.204	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.007	-0.013	42.753	-0.164	-0.164	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.013	0.005	45.090	0.134	0.134	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.758	-0.891	44.309	-7.510	-7.510	0.000	0.000	0.000	0.000
203	A	206	TYR	0	-0.010	-0.012	39.369	0.202	0.202	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.912	0.960	41.769	7.631	7.631	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.015	-0.003	46.779	0.151	0.151	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.037	0.017	49.765	-0.092	-0.092	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.865	-0.945	51.744	-6.056	-6.056	0.000	0.000	0.000	0.000
208	A	211	GLY	0	-0.002	-0.006	47.667	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	212	ALA	0	-0.021	-0.010	47.274	-0.131	-0.131	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.045	-0.019	48.407	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.049	-0.020	45.247	0.033	0.033	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.982	1.010	48.850	5.803	5.803	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.011	-0.026	50.960	0.031	0.031	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.009	-0.003	51.038	0.145	0.145	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.058	-0.052	53.235	0.127	0.127	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.004	0.001	55.413	0.071	0.071	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.851	0.935	51.921	6.190	6.190	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.884	0.941	53.096	5.874	5.874	0.000	0.000	0.000	0.000
219	A	222	TYR	0	-0.046	-0.040	47.750	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.776	-0.869	48.533	-6.321	-6.321	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.043	-0.028	43.797	-0.052	-0.052	0.000	0.000	0.000	0.000
222	A	225	VAL	0	0.008	0.003	42.905	0.029	0.029	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.033	0.017	37.029	-0.090	-0.090	0.000	0.000	0.000	0.000
224	A	227	HIS	0	0.046	0.030	39.314	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	228	CYS	0	-0.021	-0.001	34.560	-0.237	-0.237	0.000	0.000	0.000	0.000
226	A	229	ALA	0	-0.022	0.001	35.465	-0.211	-0.211	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.021	-0.030	34.758	-0.143	-0.143	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.011	0.004	38.749	0.095	0.095	0.000	0.000	0.000	0.000
229	A	232	ILE	0	0.020	0.021	41.944	0.146	0.146	0.000	0.000	0.000	0.000
230	A	233	PRO	0	0.024	0.020	44.697	-0.082	-0.082	0.000	0.000	0.000	0.000
231	A	234	PHE	0	0.050	-0.003	46.635	0.035	0.035	0.000	0.000	0.000	0.000
232	A	235	SER	0	0.011	0.004	48.508	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	VAL	0	0.033	0.031	48.606	0.128	0.128	0.000	0.000	0.000	0.000
234	A	237	PHE	0	0.023	0.003	43.646	0.053	0.053	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.821	-0.901	49.608	-6.117	-6.117	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.001	0.007	52.666	0.084	0.084	0.000	0.000	0.000	0.000
237	A	240	ASN	0	-0.033	-0.030	51.060	0.152	0.152	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.046	0.001	47.955	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.021	-0.046	51.816	0.161	0.161	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.795	-0.892	53.718	-5.628	-5.628	0.000	0.000	0.000	0.000
241	A	244	ASN	0	-0.034	-0.026	52.747	0.046	0.046	0.000	0.000	0.000	0.000
242	A	245	GLY	0	0.010	0.025	49.800	-0.119	-0.119	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.879	0.922	45.392	6.923	6.923	0.000	0.000	0.000	0.000
244	A	247	VAL	0	0.015	0.014	42.792	-0.095	-0.095	0.000	0.000	0.000	0.000
245	A	248	ILE	0	-0.028	-0.019	38.291	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.855	-0.943	38.842	-8.467	-8.467	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.027	0.004	33.091	-0.229	-0.229	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.061	-0.030	30.266	-0.250	-0.250	0.000	0.000	0.000	0.000
249	A	252	PRO	0	0.054	0.039	32.870	0.026	0.026	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.041	0.005	34.514	-0.286	-0.286	0.000	0.000	0.000	0.000
251	A	254	PRO	0	0.018	-0.001	36.179	0.212	0.212	0.000	0.000	0.000	0.000
252	A	255	ASN	0	0.042	0.017	39.170	0.066	0.066	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.030	0.048	39.486	0.216	0.216	0.000	0.000	0.000	0.000
254	A	257	MET	0	-0.001	-0.006	38.050	0.125	0.125	0.000	0.000	0.000	0.000
255	A	258	TRP	0	0.025	0.012	41.147	0.099	0.099	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.006	-0.020	44.491	0.205	0.205	0.000	0.000	0.000	0.000
257	A	260	TYR	0	0.012	0.005	42.064	0.198	0.198	0.000	0.000	0.000	0.000
258	A	261	ALA	0	-0.004	0.012	45.100	0.132	0.132	0.000	0.000	0.000	0.000
259	A	262	VAL	0	0.031	0.015	46.689	0.151	0.151	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.843	0.926	48.699	6.496	6.496	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.884	0.959	44.881	7.180	7.180	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.012	-0.008	49.579	0.103	0.103	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.058	-0.050	52.253	0.121	0.121	0.000	0.000	0.000	0.000
264	A	267	MET	0	-0.028	-0.006	53.428	0.103	0.103	0.000	0.000	0.000	0.000
265	A	268	SER	0	-0.002	0.006	51.857	0.063	0.063	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.854	0.901	52.420	5.462	5.462	0.000	0.000	0.000	0.000
267	A	270	LYS	1	0.832	0.946	51.629	5.849	5.849	0.000	0.000	0.000	0.000
268	A	271	GLN	0	-0.021	-0.020	47.170	-0.117	-0.117	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.017	-0.015	42.889	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.020	-0.020	40.269	0.038	0.038	0.000	0.000	0.000	0.000
271	A	274	PRO	0	0.015	0.017	38.032	-0.132	-0.132	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.039	-0.018	34.431	0.026	0.026	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.026	-0.017	33.324	-0.314	-0.314	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.004	0.011	27.026	0.126	0.126	0.000	0.000	0.000	0.000
275	A	278	ILE	0	-0.017	-0.012	30.212	-0.159	-0.159	0.000	0.000	0.000	0.000
276	A	279	PRO	0	-0.031	-0.004	25.559	0.141	0.141	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.894	0.925	27.735	9.766	9.766	0.000	0.000	0.000	0.000
278	A	281	ALA	0	0.052	0.038	25.423	-0.121	-0.121	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.775	-0.892	26.594	-10.380	-10.380	0.000	0.000	0.000	0.000
280	A	283	ASN	0	-0.012	-0.011	29.823	0.220	0.220	0.000	0.000	0.000	0.000
281	A	284	LEU	0	0.015	0.013	22.378	0.128	0.128	0.000	0.000	0.000	0.000
282	A	285	GLU	-1	-0.905	-0.955	26.974	-11.385	-11.385	0.000	0.000	0.000	0.000
283	A	286	PHE	0	-0.008	-0.004	27.771	0.160	0.160	0.000	0.000	0.000	0.000
284	A	287	MET	0	-0.012	-0.009	28.375	0.275	0.275	0.000	0.000	0.000	0.000
285	A	288	VAL	0	0.012	-0.004	24.445	0.009	0.009	0.000	0.000	0.000	0.000
286	A	289	ASN	0	0.005	0.009	27.306	-0.106	-0.106	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.019	-0.018	30.292	0.263	0.263	0.000	0.000	0.000	0.000
288	A	291	VAL	0	-0.022	-0.002	26.844	0.168	0.168	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.803	0.894	28.177	10.023	10.023	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.830	-0.888	29.632	-8.884	-8.884	0.000	0.000	0.000	0.000
291	A	294	GLY	0	-0.009	-0.002	32.239	0.322	0.322	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.829	0.909	33.745	8.698	8.698	0.000	0.000	0.000	0.000
293	A	296	VAL	0	-0.018	-0.008	30.971	0.161	0.161	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.924	0.970	31.314	8.785	8.785	0.000	0.000	0.000	0.000
295	A	298	THR	0	0.006	0.011	25.402	0.219	0.219	0.000	0.000	0.000	0.000
296	A	299	VAL	0	-0.049	-0.017	28.777	0.116	0.116	0.000	0.000	0.000	0.000
297	A	300	ILE	0	0.004	0.004	22.525	-0.247	-0.247	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.784	-0.849	25.658	-11.504	-11.504	0.000	0.000	0.000	0.000
299	A	302	SER	0	-0.013	-0.036	23.492	0.043	0.043	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.828	0.893	18.983	15.886	15.886	0.000	0.000	0.000	0.000
301	A	304	HIS	0	0.002	0.006	17.783	0.154	0.154	0.000	0.000	0.000	0.000
302	A	305	PRO	0	0.049	0.031	13.625	-0.679	-0.679	0.000	0.000	0.000	0.000
303	A	306	LEU	0	0.007	-0.005	8.199	0.603	0.603	0.000	0.000	0.000	0.000
304	A	307	SER	0	0.001	-0.011	11.303	0.607	0.607	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.879	0.939	12.655	17.024	17.024	0.000	0.000	0.000	0.000
306	A	309	ALA	0	0.039	0.027	14.496	1.146	1.146	0.000	0.000	0.000	0.000
307	A	310	GLU	-1	-0.775	-0.886	16.373	-17.735	-17.735	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.842	-0.910	19.209	-13.902	-13.902	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.028	-0.006	18.836	0.774	0.774	0.000	0.000	0.000	0.000
310	A	313	TRP	0	-0.031	-0.037	19.469	0.528	0.528	0.000	0.000	0.000	0.000
311	A	314	ALA	0	0.002	-0.007	21.595	0.674	0.674	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.859	0.912	24.206	12.019	12.019	0.000	0.000	0.000	0.000
313	A	316	SER	0	-0.014	-0.017	23.484	0.634	0.634	0.000	0.000	0.000	0.000
314	A	317	ILE	0	-0.076	-0.042	25.052	0.453	0.453	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.878	-0.925	27.698	-9.785	-9.785	0.000	0.000	0.000	0.000
316	A	319	GLY	0	-0.023	0.005	29.210	0.400	0.400	0.000	0.000	0.000	0.000
317	A	320	HIS	0	-0.118	-0.065	30.919	0.500	0.500	0.000	0.000	0.000	0.000
318	A	321	ALA	0	-0.051	-0.027	28.186	-0.065	-0.065	0.000	0.000	0.000	0.000
319	A	322	THR	0	-0.052	-0.038	29.656	0.444	0.444	0.000	0.000	0.000	0.000
320	A	323	GLY	0	0.016	0.014	28.807	-0.161	-0.161	0.000	0.000	0.000	0.000
321	A	324	LYS	1	0.715	0.848	23.166	13.663	13.663	0.000	0.000	0.000	0.000
322	A	325	ILE	0	-0.016	0.016	21.131	-0.072	-0.072	0.000	0.000	0.000	0.000
323	A	326	ILE	0	-0.021	-0.019	17.766	-0.351	-0.351	0.000	0.000	0.000	0.000
324	A	327	VAL	0	-0.010	-0.008	13.495	0.273	0.273	0.000	0.000	0.000	0.000
325	A	328	GLU	-1	-0.766	-0.875	13.523	-17.908	-17.908	0.000	0.000	0.000	0.000
326	A	329	PRO	0	-0.030	-0.010	7.878	-0.105	-0.105	0.000	0.000	0.000	0.000

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