FMO DATABASE

FMODB ID: ZV2VN

Calculation Name: 3FKD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FKD

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXY2

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5172302.310346
FMO2-HF: Nuclear repulsion	5041277.777711
FMO2-HF: Total energy	-131024.532636
FMO2-MP2: Total energy	-131406.607051

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:16:GLU)

Summations of interaction energy for fragment #1(A:16:GLU)

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.
8.8049999999999	10.147	-0.008	-0.56	-0.773	0.002

Interaction energy analysis for fragmet #1(A:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.930 / q_NPA : -0.974

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	18	VAL	0	-0.031	-0.006	3.870	-2.832	-1.626	-0.007	-0.549	-0.650	0.002
4	A	19	ASN	0	0.028	0.021	6.275	-3.348	-3.348	0.000	0.000	0.000	0.000
5	A	20	PHE	0	0.033	0.016	8.641	-0.810	-0.810	0.000	0.000	0.000	0.000
6	A	21	SER	0	-0.013	-0.014	11.864	-1.723	-1.723	0.000	0.000	0.000	0.000
7	A	22	THR	0	-0.003	0.010	11.703	-1.541	-1.541	0.000	0.000	0.000	0.000
8	A	23	THR	0	0.027	0.026	14.543	0.092	0.092	0.000	0.000	0.000	0.000
9	A	24	VAL	0	-0.021	-0.018	14.263	-0.878	-0.878	0.000	0.000	0.000	0.000
10	A	25	TRP	0	-0.002	0.012	14.434	1.187	1.187	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.018	-0.035	9.674	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	27	ASP	-1	-0.848	-0.893	11.563	22.035	22.035	0.000	0.000	0.000	0.000
13	A	28	GLY	0	-0.023	-0.011	13.300	-0.792	-0.792	0.000	0.000	0.000	0.000
14	A	29	ASP	-1	-0.827	-0.910	15.052	15.545	15.545	0.000	0.000	0.000	0.000
15	A	30	LYS	1	0.852	0.916	13.396	-17.881	-17.881	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.860	-0.913	15.597	17.513	17.513	0.000	0.000	0.000	0.000
17	A	32	HIS	0	-0.006	-0.019	17.737	-0.880	-0.880	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.021	0.005	19.028	-0.570	-0.570	0.000	0.000	0.000	0.000
19	A	34	GLU	-1	-0.864	-0.943	14.861	17.403	17.403	0.000	0.000	0.000	0.000
20	A	35	LYS	1	0.829	0.917	19.209	-12.313	-12.313	0.000	0.000	0.000	0.000
21	A	36	HIS	0	-0.013	-0.018	21.563	-0.334	-0.334	0.000	0.000	0.000	0.000
22	A	37	LEU	0	-0.023	-0.016	20.249	-0.468	-0.468	0.000	0.000	0.000	0.000
23	A	38	VAL	0	-0.019	-0.007	20.242	-0.263	-0.263	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.859	-0.926	23.176	10.953	10.953	0.000	0.000	0.000	0.000
25	A	40	ASN	0	-0.042	-0.025	26.306	-0.764	-0.764	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.031	0.034	23.057	-0.269	-0.269	0.000	0.000	0.000	0.000
27	A	42	ASN	0	-0.002	-0.023	26.389	-0.136	-0.136	0.000	0.000	0.000	0.000
28	A	43	CYS	0	-0.040	-0.021	27.850	-0.189	-0.189	0.000	0.000	0.000	0.000
29	A	44	ILE	0	0.005	0.002	25.670	-0.191	-0.191	0.000	0.000	0.000	0.000
30	A	45	ARG	1	0.896	0.962	29.096	-9.740	-9.740	0.000	0.000	0.000	0.000
31	A	46	HIS	0	-0.078	-0.038	32.491	-0.379	-0.379	0.000	0.000	0.000	0.000
32	A	47	TYR	0	0.034	0.028	33.035	0.199	0.199	0.000	0.000	0.000	0.000
33	A	48	PRO	0	0.004	0.008	31.593	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	49	GLU	-1	-0.771	-0.875	33.663	8.139	8.139	0.000	0.000	0.000	0.000
35	A	50	PRO	0	-0.026	-0.008	35.447	0.146	0.146	0.000	0.000	0.000	0.000
36	A	51	ASP	-1	-0.752	-0.851	37.320	7.483	7.483	0.000	0.000	0.000	0.000
37	A	52	ALA	0	-0.005	-0.006	33.218	0.045	0.045	0.000	0.000	0.000	0.000
38	A	53	GLY	0	0.079	0.045	35.100	0.071	0.071	0.000	0.000	0.000	0.000
39	A	54	THR	0	-0.058	-0.050	35.807	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	55	LEU	0	0.004	0.004	29.709	0.015	0.015	0.000	0.000	0.000	0.000
41	A	56	ARG	1	0.799	0.873	33.981	-7.432	-7.432	0.000	0.000	0.000	0.000
42	A	57	GLN	0	0.011	0.017	36.278	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	58	MET	0	-0.058	-0.029	34.030	0.014	0.014	0.000	0.000	0.000	0.000
44	A	59	LEU	0	0.033	0.015	30.691	0.003	0.003	0.000	0.000	0.000	0.000
45	A	60	ALA	0	-0.013	0.006	34.722	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	61	LYS	1	0.977	0.982	38.403	-7.410	-7.410	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.881	0.938	32.385	-8.878	-8.878	0.000	0.000	0.000	0.000
48	A	63	ASN	0	-0.005	-0.004	33.112	0.179	0.179	0.000	0.000	0.000	0.000
49	A	64	SER	0	-0.023	0.001	36.828	-0.150	-0.150	0.000	0.000	0.000	0.000
50	A	65	VAL	0	-0.018	-0.010	39.030	-0.215	-0.215	0.000	0.000	0.000	0.000
51	A	66	ASP	-1	-0.818	-0.903	41.062	6.675	6.675	0.000	0.000	0.000	0.000
52	A	67	ASN	0	0.025	-0.011	40.921	0.108	0.108	0.000	0.000	0.000	0.000
53	A	68	ASN	0	-0.040	-0.027	41.223	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	69	ALA	0	0.060	0.036	41.010	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	70	ILE	0	-0.017	0.002	34.758	0.153	0.153	0.000	0.000	0.000	0.000
56	A	71	LEU	0	-0.007	-0.007	35.620	-0.149	-0.149	0.000	0.000	0.000	0.000
57	A	72	VAL	0	-0.017	-0.009	30.616	0.194	0.194	0.000	0.000	0.000	0.000
58	A	73	THR	0	0.041	0.016	30.090	-0.092	-0.092	0.000	0.000	0.000	0.000
59	A	74	ASN	0	0.063	0.036	26.733	0.604	0.604	0.000	0.000	0.000	0.000
60	A	75	GLY	0	-0.045	-0.027	25.067	0.342	0.342	0.000	0.000	0.000	0.000
61	A	76	PRO	0	-0.013	-0.016	24.148	-0.304	-0.304	0.000	0.000	0.000	0.000
62	A	77	THR	0	-0.003	-0.028	25.066	-0.164	-0.164	0.000	0.000	0.000	0.000
63	A	78	ALA	0	0.004	0.010	27.301	-0.298	-0.298	0.000	0.000	0.000	0.000
64	A	79	ALA	0	-0.005	0.005	29.934	-0.324	-0.324	0.000	0.000	0.000	0.000
65	A	80	PHE	0	0.044	0.014	26.996	-0.262	-0.262	0.000	0.000	0.000	0.000
66	A	81	TYR	0	0.031	-0.002	28.413	-0.373	-0.373	0.000	0.000	0.000	0.000
67	A	82	GLN	0	-0.046	-0.024	33.477	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	83	ILE	0	-0.012	-0.020	34.517	-0.264	-0.264	0.000	0.000	0.000	0.000
69	A	84	ALA	0	0.031	0.016	36.187	-0.217	-0.217	0.000	0.000	0.000	0.000
70	A	85	GLN	0	0.004	0.019	37.584	-0.067	-0.067	0.000	0.000	0.000	0.000
71	A	86	ALA	0	-0.066	-0.027	39.463	-0.202	-0.202	0.000	0.000	0.000	0.000
72	A	87	PHE	0	-0.039	-0.024	41.468	-0.248	-0.248	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.820	0.910	42.149	-6.822	-6.822	0.000	0.000	0.000	0.000
74	A	89	GLY	0	0.000	0.014	43.162	0.041	0.041	0.000	0.000	0.000	0.000
75	A	90	SER	0	-0.019	-0.022	43.161	-0.169	-0.169	0.000	0.000	0.000	0.000
76	A	91	ARG	1	0.809	0.882	43.713	-6.063	-6.063	0.000	0.000	0.000	0.000
77	A	92	SER	0	0.001	-0.018	38.778	0.037	0.037	0.000	0.000	0.000	0.000
78	A	93	LEU	0	0.039	0.023	39.864	0.119	0.119	0.000	0.000	0.000	0.000
79	A	94	ILE	0	-0.033	-0.017	33.651	0.142	0.142	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.044	0.026	34.054	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	96	ILE	0	-0.072	-0.012	32.087	0.283	0.283	0.000	0.000	0.000	0.000
82	A	97	PRO	0	0.050	0.030	28.098	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	98	SER	0	-0.016	-0.033	28.424	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	99	PHE	0	-0.035	-0.028	22.729	0.376	0.376	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.050	0.025	26.448	-0.249	-0.249	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.790	-0.873	25.237	10.535	10.535	0.000	0.000	0.000	0.000
87	A	102	TYR	0	-0.041	-0.050	27.851	-0.193	-0.193	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.774	-0.882	31.473	8.450	8.450	0.000	0.000	0.000	0.000
89	A	104	ASP	-1	-0.864	-0.916	29.113	9.467	9.467	0.000	0.000	0.000	0.000
90	A	105	ALA	0	-0.016	0.001	31.962	-0.205	-0.205	0.000	0.000	0.000	0.000
91	A	106	CYS	0	-0.027	-0.023	33.610	-0.190	-0.190	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.835	0.906	31.929	-9.017	-9.017	0.000	0.000	0.000	0.000
93	A	108	MET	0	-0.077	-0.029	33.979	-0.057	-0.057	0.000	0.000	0.000	0.000
94	A	109	TYR	0	-0.065	-0.055	35.171	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.828	-0.890	39.526	6.646	6.646	0.000	0.000	0.000	0.000
96	A	111	HIS	0	0.050	0.045	39.746	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.842	-0.895	41.431	6.397	6.397	0.000	0.000	0.000	0.000
98	A	113	VAL	0	-0.040	-0.022	37.019	0.011	0.011	0.000	0.000	0.000	0.000
99	A	114	CYS	0	-0.017	0.010	40.333	-0.133	-0.133	0.000	0.000	0.000	0.000
100	A	115	PHE	0	-0.024	-0.028	35.143	0.164	0.164	0.000	0.000	0.000	0.000
101	A	116	TYR	0	0.021	-0.004	37.522	-0.196	-0.196	0.000	0.000	0.000	0.000
102	A	117	PRO	0	0.049	0.031	35.855	0.277	0.277	0.000	0.000	0.000	0.000
103	A	118	SER	0	-0.056	-0.043	31.061	-0.169	-0.169	0.000	0.000	0.000	0.000
104	A	119	ASN	0	-0.042	-0.040	30.901	0.027	0.027	0.000	0.000	0.000	0.000
105	A	120	GLU	-1	-0.897	-0.937	34.966	7.577	7.577	0.000	0.000	0.000	0.000
106	A	121	ASP	-1	-0.829	-0.917	38.475	7.360	7.360	0.000	0.000	0.000	0.000
107	A	122	ILE	0	-0.030	-0.016	37.303	-0.105	-0.105	0.000	0.000	0.000	0.000
108	A	123	GLY	0	-0.018	-0.023	40.392	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	124	GLU	-1	-1.006	-0.997	43.554	6.423	6.423	0.000	0.000	0.000	0.000
110	A	125	ALA	0	-0.038	-0.005	42.273	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	126	ASP	-1	-0.867	-0.911	44.437	6.090	6.090	0.000	0.000	0.000	0.000
112	A	127	PHE	0	0.030	-0.015	42.008	0.173	0.173	0.000	0.000	0.000	0.000
113	A	128	SER	0	-0.071	-0.057	46.850	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	129	ASN	0	-0.089	-0.045	48.747	-0.170	-0.170	0.000	0.000	0.000	0.000
115	A	130	MET	0	-0.003	0.016	43.834	0.107	0.107	0.000	0.000	0.000	0.000
116	A	131	ASP	-1	-0.767	-0.870	44.775	6.425	6.425	0.000	0.000	0.000	0.000
117	A	132	PHE	0	-0.068	-0.033	39.848	0.076	0.076	0.000	0.000	0.000	0.000
118	A	133	CYS	0	-0.023	0.008	39.000	0.005	0.005	0.000	0.000	0.000	0.000
119	A	134	TRP	0	-0.053	-0.023	33.438	0.237	0.237	0.000	0.000	0.000	0.000
120	A	135	LEU	0	0.025	0.005	33.413	0.111	0.111	0.000	0.000	0.000	0.000
121	A	136	CYS	0	-0.062	-0.012	27.528	0.234	0.234	0.000	0.000	0.000	0.000
122	A	137	ASN	0	0.017	0.018	29.592	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	138	PRO	0	-0.006	-0.015	25.642	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	139	ASN	0	-0.046	-0.043	26.945	0.140	0.140	0.000	0.000	0.000	0.000
125	A	140	ASN	0	0.000	0.012	22.854	0.575	0.575	0.000	0.000	0.000	0.000
126	A	141	PRO	0	-0.008	-0.004	23.498	-0.227	-0.227	0.000	0.000	0.000	0.000
127	A	142	ASP	-1	-0.786	-0.878	24.031	10.304	10.304	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.003	-0.002	25.788	0.130	0.130	0.000	0.000	0.000	0.000
129	A	144	ARG	1	0.880	0.935	26.291	-9.078	-9.078	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.043	-0.020	29.691	0.064	0.064	0.000	0.000	0.000	0.000
131	A	146	LEU	0	0.024	0.020	31.643	-0.190	-0.190	0.000	0.000	0.000	0.000
132	A	147	GLN	0	0.006	-0.016	34.754	0.082	0.082	0.000	0.000	0.000	0.000
133	A	148	ARG	1	0.763	0.850	36.857	-7.659	-7.659	0.000	0.000	0.000	0.000
134	A	149	THR	0	-0.013	-0.030	38.166	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	150	GLU	-1	-0.770	-0.827	39.284	6.894	6.894	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.034	0.001	35.147	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	152	LEU	0	-0.065	-0.046	39.813	-0.116	-0.116	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.824	0.887	42.667	-6.850	-6.850	0.000	0.000	0.000	0.000
139	A	154	LEU	0	0.022	0.034	39.766	-0.106	-0.106	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.069	-0.024	40.329	-0.062	-0.062	0.000	0.000	0.000	0.000
141	A	156	ASN	0	-0.021	-0.017	44.449	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	157	ASP	-1	-0.883	-0.945	47.579	6.113	6.113	0.000	0.000	0.000	0.000
143	A	158	HIS	0	0.003	0.009	45.809	-0.145	-0.145	0.000	0.000	0.000	0.000
144	A	159	PRO	0	-0.030	-0.026	46.880	0.118	0.118	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.939	-0.973	47.899	5.953	5.953	0.000	0.000	0.000	0.000
146	A	161	THR	0	-0.033	-0.001	42.702	0.034	0.034	0.000	0.000	0.000	0.000
147	A	162	THR	0	-0.064	-0.048	40.637	0.039	0.039	0.000	0.000	0.000	0.000
148	A	163	PHE	0	0.022	0.006	38.877	0.198	0.198	0.000	0.000	0.000	0.000
149	A	164	VAL	0	-0.027	-0.014	33.954	0.051	0.051	0.000	0.000	0.000	0.000
150	A	165	LEU	0	0.007	-0.005	32.399	0.136	0.136	0.000	0.000	0.000	0.000
151	A	166	ASP	-1	-0.757	-0.851	27.318	10.549	10.549	0.000	0.000	0.000	0.000
152	A	167	GLN	0	0.040	0.015	29.061	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.072	-0.075	23.658	0.243	0.243	0.000	0.000	0.000	0.000
154	A	169	TYR	0	0.007	-0.010	20.749	0.566	0.566	0.000	0.000	0.000	0.000
155	A	170	VAL	0	0.026	0.024	24.719	0.022	0.022	0.000	0.000	0.000	0.000
156	A	171	SER	0	-0.023	-0.008	23.642	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	172	PHE	0	-0.039	-0.028	19.080	0.383	0.383	0.000	0.000	0.000	0.000
158	A	173	THR	0	0.073	0.027	23.875	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	174	THR	0	-0.083	-0.061	27.119	0.046	0.046	0.000	0.000	0.000	0.000
160	A	175	GLU	-1	-0.871	-0.908	29.830	8.606	8.606	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-0.763	-0.848	32.924	7.967	7.967	0.000	0.000	0.000	0.000
162	A	177	VAL	0	-0.006	-0.002	31.213	0.015	0.015	0.000	0.000	0.000	0.000
163	A	178	ILE	0	0.007	0.005	34.691	-0.209	-0.209	0.000	0.000	0.000	0.000
164	A	179	ARG	1	0.783	0.849	34.422	-7.580	-7.580	0.000	0.000	0.000	0.000
165	A	180	PRO	0	0.021	0.009	34.521	-0.220	-0.220	0.000	0.000	0.000	0.000
166	A	181	ALA	0	0.015	-0.010	37.181	-0.154	-0.154	0.000	0.000	0.000	0.000
167	A	182	ASP	-1	-0.710	-0.806	39.146	7.307	7.307	0.000	0.000	0.000	0.000
168	A	183	ILE	0	0.006	0.009	39.755	-0.150	-0.150	0.000	0.000	0.000	0.000
169	A	184	LYS	1	0.794	0.901	42.527	-6.951	-6.951	0.000	0.000	0.000	0.000
170	A	185	GLY	0	-0.003	-0.002	45.628	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	186	ARG	1	0.878	0.940	43.746	-6.745	-6.745	0.000	0.000	0.000	0.000
172	A	187	LYN	0	-0.030	-0.027	45.826	0.079	0.079	0.000	0.000	0.000	0.000
173	A	188	ASN	0	0.006	0.030	44.132	0.067	0.067	0.000	0.000	0.000	0.000
174	A	189	LEU	0	0.004	0.012	37.932	0.116	0.116	0.000	0.000	0.000	0.000
175	A	190	VAL	0	-0.032	-0.016	36.410	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	191	MET	0	-0.035	0.001	33.952	0.071	0.071	0.000	0.000	0.000	0.000
177	A	192	VAL	0	-0.005	0.000	29.090	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	193	TYR	0	0.017	-0.006	28.493	0.194	0.194	0.000	0.000	0.000	0.000
179	A	194	SER	0	0.000	-0.027	22.826	0.060	0.060	0.000	0.000	0.000	0.000
180	A	195	PHE	0	0.012	-0.004	22.854	0.082	0.082	0.000	0.000	0.000	0.000
181	A	196	SER	0	-0.050	-0.017	19.714	0.532	0.532	0.000	0.000	0.000	0.000
182	A	197	HIS	0	0.063	0.048	18.184	0.502	0.502	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.047	0.022	18.541	0.596	0.596	0.000	0.000	0.000	0.000
184	A	199	TYR	0	0.017	0.004	18.964	0.002	0.002	0.000	0.000	0.000	0.000
185	A	200	GLY	0	0.068	0.047	15.000	0.361	0.361	0.000	0.000	0.000	0.000
186	A	201	ILE	0	-0.013	-0.003	15.037	0.704	0.704	0.000	0.000	0.000	0.000
187	A	202	PRO	0	0.045	0.005	15.065	-0.753	-0.753	0.000	0.000	0.000	0.000
188	A	203	GLY	0	-0.004	0.006	16.896	-0.471	-0.471	0.000	0.000	0.000	0.000
189	A	204	LEU	0	0.005	-0.001	18.082	-0.420	-0.420	0.000	0.000	0.000	0.000
190	A	205	ARG	1	0.847	0.939	20.586	-12.834	-12.834	0.000	0.000	0.000	0.000
191	A	206	ILE	0	0.046	0.031	23.358	-0.437	-0.437	0.000	0.000	0.000	0.000
192	A	207	GLY	0	0.013	-0.010	24.887	0.409	0.409	0.000	0.000	0.000	0.000
193	A	208	TYR	0	-0.041	-0.022	27.575	-0.155	-0.155	0.000	0.000	0.000	0.000
194	A	209	ILE	0	0.056	0.047	31.290	0.107	0.107	0.000	0.000	0.000	0.000
195	A	210	VAL	0	-0.037	-0.023	34.183	-0.080	-0.080	0.000	0.000	0.000	0.000
196	A	211	ALA	0	0.069	0.031	36.614	0.019	0.019	0.000	0.000	0.000	0.000
197	A	212	ASN	0	0.040	0.018	40.001	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	213	LYS	1	0.958	0.961	43.724	-6.200	-6.200	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.869	-0.935	45.215	6.103	6.103	0.000	0.000	0.000	0.000
200	A	215	PHE	0	0.070	0.043	39.215	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	216	MET	0	-0.044	-0.015	37.871	0.107	0.107	0.000	0.000	0.000	0.000
202	A	217	LYS	1	0.851	0.907	42.140	-6.028	-6.028	0.000	0.000	0.000	0.000
203	A	218	ARG	1	0.874	0.946	44.046	-6.493	-6.493	0.000	0.000	0.000	0.000
204	A	219	VAL	0	0.033	0.020	37.430	0.031	0.031	0.000	0.000	0.000	0.000
205	A	220	ALA	0	-0.013	-0.010	39.905	0.116	0.116	0.000	0.000	0.000	0.000
206	A	221	ALA	0	-0.047	-0.014	41.233	0.015	0.015	0.000	0.000	0.000	0.000
207	A	222	PHE	0	-0.002	0.002	39.585	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	223	SER	0	0.008	0.001	37.481	0.256	0.256	0.000	0.000	0.000	0.000
209	A	224	THR	0	-0.005	0.013	35.365	-0.125	-0.125	0.000	0.000	0.000	0.000
210	A	225	PRO	0	0.002	-0.007	36.567	0.148	0.148	0.000	0.000	0.000	0.000
211	A	226	TRP	0	-0.018	-0.036	33.973	0.066	0.066	0.000	0.000	0.000	0.000
212	A	227	ALA	0	-0.017	0.016	32.418	0.246	0.246	0.000	0.000	0.000	0.000
213	A	228	VAL	0	-0.008	0.000	28.232	0.289	0.289	0.000	0.000	0.000	0.000
214	A	229	ASN	0	0.014	0.006	24.433	-0.113	-0.113	0.000	0.000	0.000	0.000
215	A	230	ALA	0	0.049	0.014	27.942	0.074	0.074	0.000	0.000	0.000	0.000
216	A	231	LEU	0	0.079	0.031	22.553	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.012	0.009	24.026	0.195	0.195	0.000	0.000	0.000	0.000
218	A	233	ILE	0	-0.005	-0.011	24.934	-0.074	-0.074	0.000	0.000	0.000	0.000
219	A	234	GLU	-1	-0.853	-0.919	26.730	9.722	9.722	0.000	0.000	0.000	0.000
220	A	235	ALA	0	0.006	0.002	22.496	0.052	0.052	0.000	0.000	0.000	0.000
221	A	236	ALA	0	-0.008	0.001	24.473	0.041	0.041	0.000	0.000	0.000	0.000
222	A	237	LYS	1	0.877	0.928	26.595	-9.186	-9.186	0.000	0.000	0.000	0.000
223	A	238	PHE	0	0.033	0.020	23.776	-0.162	-0.162	0.000	0.000	0.000	0.000
224	A	239	ILE	0	0.019	0.013	21.795	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	240	LEU	0	-0.038	-0.021	25.773	-0.178	-0.178	0.000	0.000	0.000	0.000
226	A	241	ILE	0	-0.042	-0.015	29.412	-0.278	-0.278	0.000	0.000	0.000	0.000
227	A	242	HIS	1	0.822	0.913	26.320	-10.780	-10.780	0.000	0.000	0.000	0.000
228	A	243	PRO	0	0.027	0.010	26.586	0.345	0.345	0.000	0.000	0.000	0.000
229	A	244	ALA	0	0.007	0.006	26.954	0.207	0.207	0.000	0.000	0.000	0.000
230	A	245	GLN	0	-0.062	-0.031	22.211	-0.265	-0.265	0.000	0.000	0.000	0.000
231	A	246	PHE	0	-0.008	-0.001	20.029	0.479	0.479	0.000	0.000	0.000	0.000
232	A	247	THR	0	-0.042	-0.025	23.125	-0.214	-0.214	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.022	0.020	19.945	0.369	0.369	0.000	0.000	0.000	0.000
234	A	249	PRO	0	-0.017	0.013	19.584	-0.511	-0.511	0.000	0.000	0.000	0.000
235	A	250	ILE	0	0.012	0.000	21.958	0.411	0.411	0.000	0.000	0.000	0.000
236	A	251	ARG	1	0.992	0.989	23.420	-9.740	-9.740	0.000	0.000	0.000	0.000
237	A	252	LYS	1	0.873	0.943	16.006	-16.925	-16.925	0.000	0.000	0.000	0.000
238	A	253	TRP	0	-0.010	-0.008	16.199	-0.097	-0.097	0.000	0.000	0.000	0.000
239	A	254	GLN	0	0.101	0.060	20.347	0.276	0.276	0.000	0.000	0.000	0.000
240	A	255	ARG	1	0.861	0.922	21.557	-13.298	-13.298	0.000	0.000	0.000	0.000
241	A	256	ASN	0	0.016	0.004	17.543	-0.425	-0.425	0.000	0.000	0.000	0.000
242	A	257	THR	0	0.030	0.028	20.422	0.606	0.606	0.000	0.000	0.000	0.000
243	A	258	VAL	0	0.006	0.023	21.607	-0.085	-0.085	0.000	0.000	0.000	0.000
244	A	259	ASP	-1	-0.852	-0.915	21.623	12.797	12.797	0.000	0.000	0.000	0.000
245	A	260	PHE	0	-0.032	-0.019	15.899	0.045	0.045	0.000	0.000	0.000	0.000
246	A	261	ILE	0	0.056	0.021	20.709	0.020	0.020	0.000	0.000	0.000	0.000
247	A	262	THR	0	-0.049	-0.035	23.621	-0.485	-0.485	0.000	0.000	0.000	0.000
248	A	263	ALA	0	-0.053	-0.031	21.336	-0.262	-0.262	0.000	0.000	0.000	0.000
249	A	264	LEU	0	0.014	-0.001	18.794	-0.130	-0.130	0.000	0.000	0.000	0.000
250	A	265	ASN	0	0.009	-0.003	22.562	-0.256	-0.256	0.000	0.000	0.000	0.000
251	A	266	ARG	1	0.898	0.958	25.211	-11.557	-11.557	0.000	0.000	0.000	0.000
252	A	267	LEU	0	-0.011	0.011	20.306	-0.208	-0.208	0.000	0.000	0.000	0.000
253	A	268	ASP	-1	-0.799	-0.888	24.917	9.859	9.859	0.000	0.000	0.000	0.000
254	A	269	GLY	0	0.006	-0.004	26.167	0.129	0.129	0.000	0.000	0.000	0.000
255	A	270	VAL	0	-0.059	-0.022	22.469	0.159	0.159	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.911	-0.942	25.846	9.504	9.504	0.000	0.000	0.000	0.000
257	A	272	VAL	0	-0.055	-0.030	23.845	0.315	0.315	0.000	0.000	0.000	0.000
258	A	273	HIS	0	-0.032	-0.009	26.305	-0.569	-0.569	0.000	0.000	0.000	0.000
259	A	274	PRO	0	0.001	-0.008	26.854	0.353	0.353	0.000	0.000	0.000	0.000
260	A	275	SER	0	0.000	-0.007	24.272	-0.078	-0.078	0.000	0.000	0.000	0.000
261	A	276	GLY	0	0.007	0.012	27.315	-0.104	-0.104	0.000	0.000	0.000	0.000
262	A	277	THR	0	-0.085	-0.060	23.255	0.035	0.035	0.000	0.000	0.000	0.000
263	A	278	THR	0	-0.019	-0.020	19.544	-0.098	-0.098	0.000	0.000	0.000	0.000
264	A	279	PHE	0	-0.033	-0.005	19.022	0.887	0.887	0.000	0.000	0.000	0.000
265	A	280	PHE	0	0.017	0.008	19.279	-0.641	-0.641	0.000	0.000	0.000	0.000
266	A	281	LEU	0	0.033	0.014	21.366	0.575	0.575	0.000	0.000	0.000	0.000
267	A	282	LEU	0	-0.001	-0.001	20.394	-0.174	-0.174	0.000	0.000	0.000	0.000
268	A	283	ARG	1	0.874	0.942	24.284	-9.671	-9.671	0.000	0.000	0.000	0.000
269	A	284	LEU	0	-0.021	-0.005	21.904	0.180	0.180	0.000	0.000	0.000	0.000
270	A	285	LYS	1	0.823	0.891	25.888	-10.235	-10.235	0.000	0.000	0.000	0.000
271	A	286	LYS	1	0.879	0.916	27.454	-9.784	-9.784	0.000	0.000	0.000	0.000
272	A	287	GLY	0	0.086	0.068	24.950	0.344	0.344	0.000	0.000	0.000	0.000
273	A	288	THR	0	-0.028	-0.049	23.873	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	289	ALA	0	-0.001	-0.010	21.140	0.623	0.623	0.000	0.000	0.000	0.000
275	A	290	ALA	0	0.012	0.006	19.448	0.841	0.841	0.000	0.000	0.000	0.000
276	A	291	GLU	-1	-0.855	-0.902	18.839	12.789	12.789	0.000	0.000	0.000	0.000
277	A	292	LEU	0	0.037	0.026	17.401	0.838	0.838	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.922	0.955	14.969	-15.177	-15.177	0.000	0.000	0.000	0.000
279	A	294	LYS	1	0.792	0.876	13.953	-15.391	-15.391	0.000	0.000	0.000	0.000
280	A	295	TYR	0	-0.048	-0.036	13.741	1.537	1.537	0.000	0.000	0.000	0.000
281	A	296	MET	0	0.003	0.001	12.596	1.118	1.118	0.000	0.000	0.000	0.000
282	A	297	LEU	0	-0.048	-0.006	8.122	2.183	2.183	0.000	0.000	0.000	0.000
283	A	298	GLU	-1	-0.832	-0.908	8.841	20.598	20.598	0.000	0.000	0.000	0.000
284	A	299	GLU	-1	-0.811	-0.892	10.769	17.948	17.948	0.000	0.000	0.000	0.000
285	A	300	TYR	0	-0.012	-0.021	9.242	1.455	1.455	0.000	0.000	0.000	0.000
286	A	301	ASN	0	-0.063	-0.006	4.653	4.203	4.339	-0.001	-0.011	-0.123	0.000
287	A	302	MET	0	-0.055	-0.033	6.285	1.852	1.852	0.000	0.000	0.000	0.000
288	A	303	LEU	0	0.009	0.012	8.955	-2.022	-2.022	0.000	0.000	0.000	0.000
289	A	304	ILE	0	0.027	0.004	10.769	-0.191	-0.191	0.000	0.000	0.000	0.000
290	A	305	ARG	1	0.769	0.867	14.216	-13.611	-13.611	0.000	0.000	0.000	0.000
291	A	306	ASP	-1	-0.848	-0.930	17.096	12.712	12.712	0.000	0.000	0.000	0.000
292	A	307	ALA	0	-0.006	-0.006	19.971	0.033	0.033	0.000	0.000	0.000	0.000
293	A	308	SER	0	0.067	0.040	22.982	-0.597	-0.597	0.000	0.000	0.000	0.000
294	A	309	ASN	0	0.006	0.001	23.826	0.004	0.004	0.000	0.000	0.000	0.000
295	A	310	PHE	0	-0.049	-0.002	22.074	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	311	ARG	1	0.874	0.924	27.347	-8.709	-8.709	0.000	0.000	0.000	0.000
297	A	312	GLY	0	0.048	0.015	31.211	-0.045	-0.045	0.000	0.000	0.000	0.000
298	A	313	LEU	0	-0.066	-0.011	26.101	0.019	0.019	0.000	0.000	0.000	0.000
299	A	314	ASP	-1	-0.747	-0.839	28.950	9.801	9.801	0.000	0.000	0.000	0.000
300	A	315	GLU	-1	-0.898	-0.973	26.289	10.847	10.847	0.000	0.000	0.000	0.000
301	A	316	SER	0	-0.053	-0.032	25.287	0.457	0.457	0.000	0.000	0.000	0.000
302	A	317	TYR	0	0.045	0.021	25.001	0.175	0.175	0.000	0.000	0.000	0.000
303	A	318	VAL	0	-0.010	-0.013	19.307	0.347	0.347	0.000	0.000	0.000	0.000
304	A	319	ARG	1	0.844	0.922	17.250	-14.595	-14.595	0.000	0.000	0.000	0.000
305	A	320	ILE	0	-0.047	-0.019	16.019	0.997	0.997	0.000	0.000	0.000	0.000
306	A	321	THR	0	0.002	-0.026	14.753	-1.134	-1.134	0.000	0.000	0.000	0.000
307	A	322	THR	0	-0.009	-0.021	14.829	1.131	1.131	0.000	0.000	0.000	0.000
308	A	323	GLN	0	0.032	0.039	9.666	-0.993	-0.993	0.000	0.000	0.000	0.000
309	A	324	ARG	1	0.880	0.916	10.126	-26.655	-26.655	0.000	0.000	0.000	0.000
310	A	325	PRO	0	0.017	-0.003	13.418	0.558	0.558	0.000	0.000	0.000	0.000
311	A	326	ALA	0	0.025	0.012	12.402	-0.319	-0.319	0.000	0.000	0.000	0.000
312	A	327	GLN	0	0.044	0.022	6.912	-1.837	-1.837	0.000	0.000	0.000	0.000
313	A	328	ASN	0	0.022	0.010	11.291	0.572	0.572	0.000	0.000	0.000	0.000
314	A	329	GLN	0	0.012	0.003	14.697	-0.639	-0.639	0.000	0.000	0.000	0.000
315	A	330	LEU	0	-0.012	-0.008	8.663	-0.530	-0.530	0.000	0.000	0.000	0.000
316	A	331	PHE	0	0.052	0.012	12.786	-0.239	-0.239	0.000	0.000	0.000	0.000
317	A	332	ILE	0	-0.036	-0.008	13.652	-0.692	-0.692	0.000	0.000	0.000	0.000
318	A	333	LYS	1	0.997	0.993	14.879	-17.224	-17.224	0.000	0.000	0.000	0.000
319	A	334	ALA	0	0.007	0.019	12.256	-0.365	-0.365	0.000	0.000	0.000	0.000
320	A	335	LEU	0	0.012	-0.006	14.333	-0.525	-0.525	0.000	0.000	0.000	0.000
321	A	336	GLU	-1	-0.953	-0.987	17.544	13.457	13.457	0.000	0.000	0.000	0.000
322	A	337	THR	0	0.020	0.015	16.402	-0.107	-0.107	0.000	0.000	0.000	0.000
323	A	338	PHE	0	-0.015	0.002	17.723	-0.053	-0.053	0.000	0.000	0.000	0.000
324	A	339	LEU	0	-0.028	-0.014	19.237	-0.586	-0.586	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-0.954	-0.956	20.623	13.336	13.336	0.000	0.000	0.000	0.000
326	A	341	LYS	1	0.730	0.863	17.716	-16.057	-16.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLU)