FMO DATABASE

FMODB ID: 1679Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4510772.542644
FMO2-HF: Nuclear repulsion	4391689.542059
FMO2-HF: Total energy	-119083.000586
FMO2-MP2: Total energy	-119432.720855

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.
-76.8	-73.534	26.032	-13.736	-15.561	-0.156

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 : 0.899 / q_NPA : 0.953

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	-0.051	0.005	1.722	-48.498	-49.158	14.556	-7.515	-6.382	-0.065
4	A	7	HIS	0	0.026	0.016	3.633	12.313	12.603	0.008	-0.083	-0.215	-0.001
5	A	8	ALA	0	-0.010	-0.011	6.665	-1.167	-1.167	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.014	0.026	9.668	1.279	1.279	0.000	0.000	0.000	0.000
7	A	10	GLN	0	0.000	-0.012	13.435	-1.130	-1.130	0.000	0.000	0.000	0.000
8	A	11	TYR	0	0.040	0.023	16.060	0.938	0.938	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.003	-0.042	18.889	-0.687	-0.687	0.000	0.000	0.000	0.000
10	A	13	SER	0	-0.001	0.004	21.474	0.303	0.303	0.000	0.000	0.000	0.000
11	A	14	TYR	0	-0.046	-0.050	24.893	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.041	-0.030	27.456	0.189	0.189	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.026	0.022	25.548	0.258	0.258	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.006	0.003	25.884	0.074	0.074	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.022	-0.006	22.565	-0.489	-0.489	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.025	0.021	21.981	-0.573	-0.573	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.015	0.007	22.858	-0.200	-0.200	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.102	-0.051	17.318	-0.449	-0.449	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.856	-0.918	15.961	-17.748	-17.748	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.040	-0.039	12.742	-2.658	-2.658	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.031	-0.009	10.800	0.566	0.566	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.001	-0.018	6.795	-5.551	-5.551	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.007	0.007	7.038	3.485	3.485	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.040	0.000	4.786	-7.844	-7.739	-0.001	-0.023	-0.081	0.000
25	A	28	VAL	0	-0.002	0.006	2.000	-0.519	-1.049	4.641	-1.165	-2.946	-0.012
26	A	29	PRO	0	-0.026	-0.018	4.978	3.899	3.995	-0.001	-0.014	-0.080	0.000
27	A	30	THR	0	0.046	0.021	7.569	-1.460	-1.460	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.044	0.002	9.507	1.372	1.372	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.870	0.914	12.990	20.223	20.223	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.028	0.009	15.959	-0.297	-0.297	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.007	-0.007	18.743	-0.073	-0.073	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.797	-0.896	14.995	-19.192	-19.192	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.036	0.019	14.255	0.027	0.027	0.000	0.000	0.000	0.000
34	A	37	CYS	0	0.001	-0.002	7.834	-0.809	-0.809	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.011	-0.011	10.110	0.552	0.552	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.934	0.965	4.434	47.021	47.100	-0.001	-0.004	-0.074	0.000
37	A	40	LEU	0	-0.039	-0.023	8.077	3.672	3.672	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.822	-0.891	9.876	-22.188	-22.188	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.009	-0.064	12.631	0.762	0.762	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.070	0.000	13.311	0.064	0.064	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.052	-0.023	16.014	0.809	0.809	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.027	0.027	18.500	-0.199	-0.199	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.065	-0.049	21.243	1.227	1.227	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.068	0.026	24.494	-0.176	-0.176	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.000	-0.010	25.091	0.079	0.079	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.799	-0.898	21.458	-15.072	-15.072	0.000	0.000	0.000	0.000
47	A	50	TRP	0	0.036	0.021	23.498	0.091	0.091	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.900	0.951	25.092	10.516	10.516	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.003	0.000	24.196	0.417	0.417	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.034	0.035	22.504	0.537	0.537	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.959	0.978	25.321	10.298	10.298	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.029	0.004	28.571	0.412	0.412	0.000	0.000	0.000	0.000
53	A	56	MET	0	-0.089	-0.034	30.185	0.264	0.264	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.012	0.001	28.225	0.277	0.277	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.923	1.008	30.042	9.820	9.820	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.009	-0.021	30.469	0.329	0.329	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.027	-0.011	28.932	-0.350	-0.350	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.027	0.050	24.078	-0.421	-0.421	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.062	0.025	21.871	0.430	0.430	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.908	0.932	22.182	12.353	12.353	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.950	0.978	16.150	17.703	17.703	0.000	0.000	0.000	0.000
62	A	65	PHE	0	-0.025	0.042	20.690	-0.338	-0.338	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.034	-0.005	16.194	0.480	0.480	0.000	0.000	0.000	0.000
64	A	67	CYS	0	-0.054	-0.033	17.890	-0.391	-0.391	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.069	0.051	11.222	0.276	0.276	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.006	0.015	15.326	0.461	0.461	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.024	0.009	15.939	-1.146	-1.146	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.014	-0.016	17.040	-0.716	-0.716	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.792	-0.867	18.465	-14.401	-14.401	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.040	0.018	14.146	-0.459	-0.459	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.011	0.003	15.441	1.229	1.229	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.027	0.012	12.589	-1.482	-1.482	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.846	-0.894	11.077	-21.477	-21.477	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.024	-0.009	10.822	-2.362	-2.362	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.002	0.000	6.756	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.893	-0.947	8.826	-27.335	-27.335	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.055	-0.025	11.212	0.018	0.018	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.059	0.045	14.660	0.022	0.022	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.001	-0.023	16.377	0.565	0.565	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.056	-0.039	19.050	0.781	0.781	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.072	-0.022	17.885	0.629	0.629	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.897	0.950	20.746	12.561	12.561	0.000	0.000	0.000	0.000
83	A	86	ASN	0	-0.078	-0.039	22.746	0.486	0.486	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.040	-0.016	17.778	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.902	0.946	17.276	14.961	14.961	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.014	-0.007	12.902	-0.365	-0.365	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.047	0.019	13.252	1.127	1.127	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.851	-0.900	14.636	-14.543	-14.543	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.841	0.901	13.636	19.563	19.563	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.026	-0.019	15.439	1.144	1.144	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.015	-0.008	17.279	-0.747	-0.747	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.002	-0.003	16.725	0.467	0.467	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.012	-0.003	18.839	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.033	-0.005	14.050	0.158	0.158	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.013	-0.016	17.906	1.042	1.042	0.000	0.000	0.000	0.000
96	A	99	HIS	0	-0.038	-0.029	20.055	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.024	0.005	21.772	0.316	0.316	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.019	-0.003	19.828	0.473	0.473	0.000	0.000	0.000	0.000
99	A	102	GLY	0	-0.071	-0.022	17.401	-0.587	-0.587	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.000	-0.010	13.091	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.018	0.000	11.969	-2.044	-2.044	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.055	-0.011	12.641	-0.571	-0.571	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.067	0.008	8.201	-0.634	-0.634	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.810	-0.902	1.968	-106.732	-103.850	4.648	-4.022	-3.508	-0.068
105	A	108	PHE	0	-0.014	-0.032	2.374	-2.665	-1.661	2.182	-0.910	-2.275	-0.010
106	A	109	ALA	0	0.025	0.025	6.839	1.445	1.445	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.010	0.012	10.053	-0.096	-0.096	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.029	0.020	12.364	1.055	1.055	0.000	0.000	0.000	0.000
109	A	112	THR	0	-0.003	-0.006	15.812	0.245	0.245	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.773	-0.888	18.948	-13.536	-13.536	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.912	0.944	20.545	12.001	12.001	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.034	-0.002	20.879	0.584	0.584	0.000	0.000	0.000	0.000
113	A	116	THR	0	-0.007	-0.009	17.691	-0.902	-0.902	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.011	0.009	20.331	0.605	0.605	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.904	0.934	20.857	13.317	13.317	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.794	0.889	16.137	18.003	18.003	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.012	0.007	21.602	-0.267	-0.267	0.000	0.000	0.000	0.000
118	A	121	GLN	0	0.045	0.009	22.626	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.892	-0.956	23.699	-11.572	-11.572	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.054	-0.011	23.516	0.195	0.195	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.039	0.018	21.336	-0.637	-0.637	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.043	0.004	16.571	0.141	0.141	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.035	0.011	18.709	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.871	-0.958	19.839	-13.778	-13.778	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.033	0.021	20.590	0.517	0.517	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.019	0.007	17.934	0.294	0.294	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.032	-0.012	19.946	0.105	0.105	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.012	0.001	22.983	0.497	0.497	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.005	0.019	21.247	0.604	0.604	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.033	0.021	23.880	0.675	0.675	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.010	0.004	25.983	0.599	0.599	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.076	0.024	27.600	0.524	0.524	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.008	-0.003	26.261	0.501	0.501	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.048	-0.030	29.465	0.446	0.446	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.011	-0.002	31.731	0.400	0.400	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.042	0.016	32.085	0.339	0.339	0.000	0.000	0.000	0.000
137	A	140	GLN	0	0.000	0.013	33.041	0.120	0.120	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.007	-0.021	35.317	0.316	0.316	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.007	-0.010	37.545	0.315	0.315	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.025	-0.014	37.145	0.235	0.235	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.002	-0.002	37.149	0.276	0.276	0.000	0.000	0.000	0.000
142	A	145	PRO	0	-0.051	-0.010	39.489	0.243	0.243	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.030	0.022	41.988	0.242	0.242	0.000	0.000	0.000	0.000
144	A	147	GLY	0	-0.003	0.004	43.088	0.201	0.201	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.017	-0.008	42.339	0.179	0.179	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.861	0.917	42.460	7.305	7.305	0.000	0.000	0.000	0.000
147	A	150	LEU	0	0.037	0.001	37.114	0.028	0.028	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.813	-0.859	41.284	-7.309	-7.309	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.012	-0.003	43.524	0.014	0.014	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.070	-0.055	46.477	0.219	0.219	0.000	0.000	0.000	0.000
151	A	154	GLY	0	-0.060	-0.033	47.160	0.077	0.077	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.895	0.972	47.346	6.894	6.894	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.901	0.944	48.576	6.370	6.370	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.022	-0.016	47.260	0.029	0.029	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.017	0.004	48.657	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	159	ILE	0	-0.002	-0.011	42.434	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.007	0.017	44.095	0.026	0.026	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.025	-0.014	38.046	-0.139	-0.139	0.000	0.000	0.000	0.000
159	A	162	THR	0	0.009	-0.014	40.296	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.001	-0.002	36.109	-0.214	-0.214	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.027	0.008	35.919	-0.291	-0.291	0.000	0.000	0.000	0.000
162	A	165	SER	0	0.034	0.024	34.857	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.041	0.036	31.679	-0.278	-0.278	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.033	0.012	28.753	0.042	0.042	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.028	0.013	29.576	0.047	0.047	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.023	0.013	31.764	0.199	0.199	0.000	0.000	0.000	0.000
167	A	170	HIS	0	0.039	0.010	28.837	0.165	0.165	0.000	0.000	0.000	0.000
168	A	171	TYR	0	-0.001	-0.006	26.948	0.028	0.028	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.011	-0.011	33.175	0.234	0.234	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.005	-0.004	36.269	0.242	0.242	0.000	0.000	0.000	0.000
171	A	174	GLN	0	0.015	0.002	32.558	0.225	0.225	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.016	-0.005	33.471	0.148	0.148	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.016	-0.012	37.555	0.197	0.197	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.821	0.896	40.675	7.344	7.344	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.005	0.005	37.038	0.150	0.150	0.000	0.000	0.000	0.000
176	A	179	ALA	0	-0.024	0.003	41.363	0.096	0.096	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.009	-0.004	43.419	0.220	0.220	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.010	0.020	44.579	0.217	0.217	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.057	-0.018	46.265	0.019	0.019	0.000	0.000	0.000	0.000
180	A	183	VAL	0	-0.025	-0.029	41.948	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	184	THR	0	-0.017	-0.015	45.374	0.062	0.062	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.018	0.006	41.302	-0.158	-0.158	0.000	0.000	0.000	0.000
183	A	186	THR	0	0.012	0.019	42.089	0.084	0.084	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.028	-0.017	39.008	-0.264	-0.264	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.055	0.036	39.529	0.196	0.196	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.072	0.029	41.107	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.936	0.961	36.571	8.527	8.527	0.000	0.000	0.000	0.000
188	A	191	ASN	0	-0.010	-0.012	35.386	-0.084	-0.084	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.031	0.017	38.920	-0.065	-0.065	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.773	-0.880	41.168	-7.184	-7.184	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.011	0.010	32.891	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.039	0.014	37.910	-0.089	-0.089	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.885	0.928	39.417	7.014	7.014	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.103	-0.051	38.176	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.090	-0.040	34.572	-0.119	-0.119	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.040	0.018	38.507	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	200	ALA	0	-0.053	-0.024	41.813	0.143	0.143	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.793	-0.860	43.378	-6.862	-6.862	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.765	-0.833	46.735	-6.225	-6.225	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.010	-0.019	42.996	-0.157	-0.157	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.026	-0.011	45.429	0.116	0.116	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.760	-0.902	44.676	-7.408	-7.408	0.000	0.000	0.000	0.000
203	A	206	TYR	0	-0.038	-0.021	39.397	0.180	0.180	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.901	0.954	41.882	7.603	7.603	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.007	0.004	46.718	0.150	0.150	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.044	0.017	49.945	-0.090	-0.090	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.859	-0.940	51.918	-6.042	-6.042	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.004	-0.003	47.886	-0.057	-0.057	0.000	0.000	0.000	0.000
209	A	212	ALA	0	-0.045	-0.026	47.615	-0.119	-0.119	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.037	-0.013	48.693	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.049	-0.016	45.478	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.985	1.011	49.140	5.777	5.777	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.011	-0.012	51.199	0.022	0.022	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.011	0.002	51.113	0.137	0.137	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.047	-0.038	53.356	0.130	0.130	0.000	0.000	0.000	0.000
216	A	219	GLY	0	-0.025	-0.015	55.434	0.083	0.083	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.863	0.934	51.949	6.131	6.131	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.909	0.964	53.231	5.759	5.759	0.000	0.000	0.000	0.000
219	A	222	TYR	0	-0.024	-0.050	47.896	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.797	-0.877	48.934	-6.296	-6.296	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.055	-0.036	44.349	-0.047	-0.047	0.000	0.000	0.000	0.000
222	A	225	VAL	0	0.001	0.007	42.657	0.019	0.019	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.016	0.010	37.134	-0.101	-0.101	0.000	0.000	0.000	0.000
224	A	227	HIS	0	0.044	0.025	39.639	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	CYS	0	-0.016	-0.002	34.625	-0.243	-0.243	0.000	0.000	0.000	0.000
226	A	229	ALA	0	-0.017	0.010	35.673	-0.206	-0.206	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.021	-0.032	35.096	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.009	0.007	39.243	0.102	0.102	0.000	0.000	0.000	0.000
229	A	232	ILE	0	0.005	0.010	42.454	0.148	0.148	0.000	0.000	0.000	0.000
230	A	233	PRO	0	0.019	0.021	45.005	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	234	PHE	0	0.040	-0.003	47.023	0.016	0.016	0.000	0.000	0.000	0.000
232	A	235	SER	0	0.025	0.004	48.774	0.006	0.006	0.000	0.000	0.000	0.000
233	A	236	VAL	0	0.024	0.020	48.784	0.111	0.111	0.000	0.000	0.000	0.000
234	A	237	PHE	0	0.051	0.009	43.639	0.066	0.066	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.862	-0.936	49.599	-6.060	-6.060	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.002	0.009	52.651	0.074	0.074	0.000	0.000	0.000	0.000
237	A	240	ASN	0	-0.043	-0.031	50.995	0.165	0.165	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.044	0.007	48.319	-0.062	-0.062	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.013	-0.041	52.204	0.156	0.156	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.805	-0.903	54.000	-5.600	-5.600	0.000	0.000	0.000	0.000
241	A	244	ASN	0	-0.034	-0.037	53.002	0.024	0.024	0.000	0.000	0.000	0.000
242	A	245	GLY	0	0.005	0.022	50.225	-0.118	-0.118	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.872	0.919	45.679	6.991	6.991	0.000	0.000	0.000	0.000
244	A	247	VAL	0	0.022	0.011	43.223	-0.065	-0.065	0.000	0.000	0.000	0.000
245	A	248	ILE	0	-0.039	-0.024	38.728	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.863	-0.950	39.398	-8.427	-8.427	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.013	-0.008	33.188	-0.240	-0.240	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.075	-0.035	30.957	-0.204	-0.204	0.000	0.000	0.000	0.000
249	A	252	PRO	0	0.055	0.048	33.511	0.059	0.059	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.024	-0.001	35.129	-0.257	-0.257	0.000	0.000	0.000	0.000
251	A	254	PRO	0	0.029	-0.006	36.323	0.156	0.156	0.000	0.000	0.000	0.000
252	A	255	ASN	0	0.037	0.013	39.108	0.143	0.143	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.022	0.041	39.600	0.201	0.201	0.000	0.000	0.000	0.000
254	A	257	MET	0	0.006	0.000	37.955	0.133	0.133	0.000	0.000	0.000	0.000
255	A	258	TRP	0	0.023	0.016	41.144	0.090	0.090	0.000	0.000	0.000	0.000
256	A	259	THR	0	-0.003	-0.026	44.447	0.200	0.200	0.000	0.000	0.000	0.000
257	A	260	TYR	0	0.019	0.002	42.247	0.202	0.202	0.000	0.000	0.000	0.000
258	A	261	ALA	0	-0.006	0.012	45.187	0.124	0.124	0.000	0.000	0.000	0.000
259	A	262	VAL	0	0.031	0.018	46.693	0.146	0.146	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.911	0.980	48.830	6.521	6.521	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.900	0.953	45.098	7.187	7.187	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.024	-0.008	49.868	0.107	0.107	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.067	-0.048	52.188	0.113	0.113	0.000	0.000	0.000	0.000
264	A	267	MET	0	-0.030	0.000	53.543	0.117	0.117	0.000	0.000	0.000	0.000
265	A	268	SER	0	-0.012	-0.001	52.085	0.077	0.077	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.850	0.915	53.024	5.489	5.489	0.000	0.000	0.000	0.000
267	A	270	LYS	1	0.849	0.946	51.808	5.858	5.858	0.000	0.000	0.000	0.000
268	A	271	GLN	0	-0.013	-0.011	47.106	-0.104	-0.104	0.000	0.000	0.000	0.000
269	A	272	LEU	0	0.002	0.007	43.222	-0.048	-0.048	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.039	-0.037	40.842	0.023	0.023	0.000	0.000	0.000	0.000
271	A	274	PRO	0	0.025	0.034	38.197	-0.116	-0.116	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.029	-0.013	34.674	0.059	0.059	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.023	-0.014	33.420	-0.250	-0.250	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.008	0.002	27.326	0.132	0.132	0.000	0.000	0.000	0.000
275	A	278	ILE	0	-0.015	-0.011	30.013	-0.183	-0.183	0.000	0.000	0.000	0.000
276	A	279	PRO	0	-0.023	0.002	25.572	0.193	0.193	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.951	0.968	27.756	9.487	9.487	0.000	0.000	0.000	0.000
278	A	281	ALA	0	0.070	0.039	25.540	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.823	-0.928	26.750	-10.484	-10.484	0.000	0.000	0.000	0.000
280	A	283	ASN	0	-0.017	-0.010	29.970	0.308	0.308	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.005	0.003	22.530	0.120	0.120	0.000	0.000	0.000	0.000
282	A	285	GLU	-1	-0.900	-0.952	27.212	-11.258	-11.258	0.000	0.000	0.000	0.000
283	A	286	PHE	0	-0.001	0.004	28.013	0.146	0.146	0.000	0.000	0.000	0.000
284	A	287	MET	0	-0.016	-0.010	28.502	0.310	0.310	0.000	0.000	0.000	0.000
285	A	288	VAL	0	0.005	-0.007	24.557	0.026	0.026	0.000	0.000	0.000	0.000
286	A	289	ASN	0	-0.004	0.001	27.472	-0.105	-0.105	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.014	-0.012	30.365	0.243	0.243	0.000	0.000	0.000	0.000
288	A	291	VAL	0	-0.012	-0.006	27.088	0.171	0.171	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.819	0.915	28.442	10.034	10.034	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.868	-0.921	29.910	-8.902	-8.902	0.000	0.000	0.000	0.000
291	A	294	GLY	0	-0.001	0.011	32.422	0.290	0.290	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.832	0.914	33.880	8.767	8.767	0.000	0.000	0.000	0.000
293	A	296	VAL	0	-0.021	-0.007	31.357	0.154	0.154	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.987	0.997	31.277	9.033	9.033	0.000	0.000	0.000	0.000
295	A	298	THR	0	-0.015	0.007	25.078	0.199	0.199	0.000	0.000	0.000	0.000
296	A	299	VAL	0	-0.042	-0.021	28.347	0.015	0.015	0.000	0.000	0.000	0.000
297	A	300	ILE	0	0.003	-0.001	22.649	-0.197	-0.197	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.785	-0.844	25.855	-11.524	-11.524	0.000	0.000	0.000	0.000
299	A	302	SER	0	-0.016	-0.041	23.867	0.040	0.040	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.822	0.897	19.133	15.528	15.528	0.000	0.000	0.000	0.000
301	A	304	HIS	0	0.009	-0.001	18.114	0.207	0.207	0.000	0.000	0.000	0.000
302	A	305	PRO	0	0.052	0.037	13.856	-0.649	-0.649	0.000	0.000	0.000	0.000
303	A	306	LEU	0	0.016	0.001	8.400	0.644	0.644	0.000	0.000	0.000	0.000
304	A	307	SER	0	0.009	-0.006	12.062	0.586	0.586	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.885	0.939	13.147	16.727	16.727	0.000	0.000	0.000	0.000
306	A	309	ALA	0	0.031	0.024	14.699	1.100	1.100	0.000	0.000	0.000	0.000
307	A	310	GLU	-1	-0.790	-0.894	16.593	-17.380	-17.380	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.839	-0.907	19.429	-13.910	-13.910	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.011	0.004	19.115	0.778	0.778	0.000	0.000	0.000	0.000
310	A	313	TRP	0	-0.028	-0.034	19.708	0.576	0.576	0.000	0.000	0.000	0.000
311	A	314	ALA	0	-0.007	-0.011	21.802	0.666	0.666	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.856	0.913	24.287	12.110	12.110	0.000	0.000	0.000	0.000
313	A	316	SER	0	-0.034	-0.034	23.750	0.671	0.671	0.000	0.000	0.000	0.000
314	A	317	ILE	0	-0.082	-0.051	25.177	0.478	0.478	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.898	-0.926	27.840	-9.678	-9.678	0.000	0.000	0.000	0.000
316	A	319	GLY	0	-0.038	-0.009	29.506	0.396	0.396	0.000	0.000	0.000	0.000
317	A	320	HIS	0	-0.120	-0.076	31.096	0.551	0.551	0.000	0.000	0.000	0.000
318	A	321	ALA	0	-0.043	-0.015	27.798	0.045	0.045	0.000	0.000	0.000	0.000
319	A	322	THR	0	-0.029	-0.009	29.655	0.381	0.381	0.000	0.000	0.000	0.000
320	A	323	GLY	0	-0.009	-0.002	29.157	-0.216	-0.216	0.000	0.000	0.000	0.000
321	A	324	LYS	1	0.747	0.859	23.044	13.459	13.459	0.000	0.000	0.000	0.000
322	A	325	ILE	0	0.003	0.020	21.277	-0.026	-0.026	0.000	0.000	0.000	0.000
323	A	326	ILE	0	-0.020	-0.018	17.812	-0.374	-0.374	0.000	0.000	0.000	0.000
324	A	327	VAL	0	0.043	0.023	13.598	0.221	0.221	0.000	0.000	0.000	0.000
325	A	328	GLU	-1	-0.804	-0.850	13.786	-18.177	-18.177	0.000	0.000	0.000	0.000
326	A	329	PRO	0	-0.105	-0.003	8.070	-0.308	-0.308	0.000	0.000	0.000	0.000

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