FMO DATABASE

FMODB ID: 1718Z

Calculation Name: 3F02-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F02

Chain ID: A

ChEMBL ID:

UniProt ID: Q99574

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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5005723.143426
FMO2-HF: Nuclear repulsion	4874099.30097
FMO2-HF: Total energy	-131623.842456
FMO2-MP2: Total energy	-132005.471631

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:24:GLU)

Summations of interaction energy for fragment #1(A:24: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.
163.243	167.236	0.041	-1.449	-2.584	0.006

Interaction energy analysis for fragmet #1(A:24:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.963

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	26	ILE	0	0.025	0.002	3.484	-9.764	-7.649	0.012	-0.943	-1.185	0.004
4	A	27	ALA	0	0.028	0.047	3.452	-5.462	-4.642	0.022	-0.318	-0.524	0.001
5	A	28	ASP	-1	-0.830	-0.931	4.735	35.728	36.022	-0.001	-0.020	-0.272	0.000
6	A	29	LEU	0	-0.048	-0.003	6.852	-3.632	-3.632	0.000	0.000	0.000	0.000
7	A	30	SER	0	-0.013	-0.044	7.258	-3.031	-3.031	0.000	0.000	0.000	0.000
8	A	31	VAL	0	0.016	0.017	9.049	-2.016	-2.016	0.000	0.000	0.000	0.000
9	A	32	ASN	0	-0.061	-0.038	9.730	-3.040	-3.040	0.000	0.000	0.000	0.000
10	A	33	MET	0	-0.022	-0.010	12.431	-1.035	-1.035	0.000	0.000	0.000	0.000
11	A	34	TYR	0	-0.025	-0.031	13.501	-0.909	-0.909	0.000	0.000	0.000	0.000
12	A	35	ASN	0	-0.001	-0.009	14.003	-1.897	-1.897	0.000	0.000	0.000	0.000
13	A	36	ARG	1	0.777	0.871	16.866	-13.895	-13.895	0.000	0.000	0.000	0.000
14	A	37	LEU	0	0.021	-0.001	17.024	-0.646	-0.646	0.000	0.000	0.000	0.000
15	A	38	ARG	1	0.864	0.913	18.000	-14.820	-14.820	0.000	0.000	0.000	0.000
16	A	39	ALA	0	-0.082	-0.026	21.079	-0.514	-0.514	0.000	0.000	0.000	0.000
17	A	40	THR	0	-0.086	-0.054	23.025	-0.320	-0.320	0.000	0.000	0.000	0.000
18	A	41	GLY	0	0.030	0.037	23.886	-0.395	-0.395	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.997	-1.007	25.193	9.810	9.810	0.000	0.000	0.000	0.000
20	A	43	ASP	-1	-0.944	-0.964	26.982	9.806	9.806	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.978	-0.978	25.415	10.256	10.256	0.000	0.000	0.000	0.000
22	A	45	ASN	0	-0.053	-0.029	24.075	0.419	0.419	0.000	0.000	0.000	0.000
23	A	46	ILE	0	-0.007	-0.012	18.333	0.153	0.153	0.000	0.000	0.000	0.000
24	A	47	LEU	0	-0.043	-0.018	17.855	0.278	0.278	0.000	0.000	0.000	0.000
25	A	48	PHE	0	-0.014	-0.012	12.489	-0.110	-0.110	0.000	0.000	0.000	0.000
26	A	49	SER	0	0.024	0.013	13.325	0.868	0.868	0.000	0.000	0.000	0.000
27	A	50	PRO	0	0.047	0.016	9.041	-0.268	-0.268	0.000	0.000	0.000	0.000
28	A	51	LEU	0	0.029	0.023	8.402	0.701	0.701	0.000	0.000	0.000	0.000
29	A	52	SER	0	-0.006	-0.003	10.160	-0.316	-0.316	0.000	0.000	0.000	0.000
30	A	53	ILE	0	0.031	0.012	13.270	-0.370	-0.370	0.000	0.000	0.000	0.000
31	A	54	ALA	0	0.010	0.004	9.572	-0.251	-0.251	0.000	0.000	0.000	0.000
32	A	55	LEU	0	-0.013	-0.001	11.489	-0.167	-0.167	0.000	0.000	0.000	0.000
33	A	56	ALA	0	-0.011	-0.006	13.605	-0.613	-0.613	0.000	0.000	0.000	0.000
34	A	57	MET	0	0.003	-0.009	14.099	-0.765	-0.765	0.000	0.000	0.000	0.000
35	A	58	GLY	0	0.028	0.020	14.347	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	59	MET	0	-0.051	-0.028	15.027	-0.883	-0.883	0.000	0.000	0.000	0.000
37	A	60	MET	0	0.005	0.003	18.539	-0.909	-0.909	0.000	0.000	0.000	0.000
38	A	61	GLH	0	-0.080	-0.069	13.850	-0.412	-0.412	0.000	0.000	0.000	0.000
39	A	62	LEU	0	-0.017	-0.001	18.255	-0.229	-0.229	0.000	0.000	0.000	0.000
40	A	63	GLY	0	0.018	0.001	20.176	-0.642	-0.642	0.000	0.000	0.000	0.000
41	A	64	ALA	0	-0.039	-0.002	20.199	-0.517	-0.517	0.000	0.000	0.000	0.000
42	A	65	GLN	0	0.005	-0.004	21.739	0.158	0.158	0.000	0.000	0.000	0.000
43	A	66	GLY	0	0.002	-0.004	23.310	-0.240	-0.240	0.000	0.000	0.000	0.000
44	A	67	SER	0	-0.108	-0.087	21.492	0.833	0.833	0.000	0.000	0.000	0.000
45	A	68	THR	0	0.040	-0.010	21.041	0.507	0.507	0.000	0.000	0.000	0.000
46	A	69	GLN	0	-0.056	-0.017	17.671	0.661	0.661	0.000	0.000	0.000	0.000
47	A	70	LYS	1	0.958	0.974	16.994	-14.564	-14.564	0.000	0.000	0.000	0.000
48	A	71	GLU	-1	-0.755	-0.839	16.316	15.869	15.869	0.000	0.000	0.000	0.000
49	A	72	ILE	0	0.036	0.030	14.574	0.808	0.808	0.000	0.000	0.000	0.000
50	A	73	ARG	1	0.782	0.867	11.178	-23.389	-23.389	0.000	0.000	0.000	0.000
51	A	74	HIS	1	0.869	0.921	11.503	-20.067	-20.067	0.000	0.000	0.000	0.000
52	A	75	SER	0	-0.024	-0.024	11.482	1.282	1.282	0.000	0.000	0.000	0.000
53	A	76	MET	0	-0.035	-0.003	10.457	-0.402	-0.402	0.000	0.000	0.000	0.000
54	A	77	GLY	0	0.031	0.028	7.094	2.901	2.901	0.000	0.000	0.000	0.000
55	A	78	TYR	0	0.008	-0.007	7.096	4.896	4.896	0.000	0.000	0.000	0.000
56	A	79	ASP	-1	-0.859	-0.913	8.990	23.567	23.567	0.000	0.000	0.000	0.000
57	A	80	SER	0	-0.027	-0.009	4.921	-4.044	-3.990	-0.001	0.000	-0.052	0.000
58	A	81	LEU	0	0.014	0.004	3.795	-6.515	-6.013	0.008	-0.145	-0.365	0.001
59	A	82	LYS	1	0.870	0.944	6.813	-29.914	-29.914	0.000	0.000	0.000	0.000
60	A	83	ASN	0	-0.024	-0.012	9.266	0.481	0.481	0.000	0.000	0.000	0.000
61	A	84	GLY	0	0.035	0.039	12.397	-1.997	-1.997	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.910	-0.962	12.633	22.162	22.162	0.000	0.000	0.000	0.000
63	A	86	GLU	-1	-0.668	-0.789	9.139	26.207	26.207	0.000	0.000	0.000	0.000
64	A	87	PHE	0	-0.026	-0.027	10.094	0.333	0.333	0.000	0.000	0.000	0.000
65	A	88	SER	0	-0.082	-0.045	11.324	-0.798	-0.798	0.000	0.000	0.000	0.000
66	A	89	PHE	0	0.090	0.046	4.240	0.032	0.240	0.001	-0.023	-0.186	0.000
67	A	90	LEU	0	-0.038	-0.027	9.107	-1.315	-1.315	0.000	0.000	0.000	0.000
68	A	91	LYS	1	0.877	0.939	10.802	-17.750	-17.750	0.000	0.000	0.000	0.000
69	A	92	GLU	-1	-0.985	-0.980	9.121	25.554	25.554	0.000	0.000	0.000	0.000
70	A	93	PHE	0	-0.048	-0.022	6.771	-0.533	-0.533	0.000	0.000	0.000	0.000
71	A	104	TYR	0	-0.039	-0.021	16.980	-0.165	-0.165	0.000	0.000	0.000	0.000
72	A	105	VAL	0	-0.063	-0.029	21.940	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	106	MET	0	0.069	0.035	14.142	0.113	0.113	0.000	0.000	0.000	0.000
74	A	107	LYS	1	0.841	0.922	18.659	-12.258	-12.258	0.000	0.000	0.000	0.000
75	A	108	ILE	0	0.084	0.044	13.162	0.193	0.193	0.000	0.000	0.000	0.000
76	A	109	ALA	0	-0.024	0.004	17.461	-0.284	-0.284	0.000	0.000	0.000	0.000
77	A	110	ASN	0	0.028	0.001	16.886	0.396	0.396	0.000	0.000	0.000	0.000
78	A	111	SER	0	-0.025	-0.017	20.847	-0.506	-0.506	0.000	0.000	0.000	0.000
79	A	112	LEU	0	0.020	0.018	23.887	0.297	0.297	0.000	0.000	0.000	0.000
80	A	113	PHE	0	-0.022	-0.010	26.221	-0.453	-0.453	0.000	0.000	0.000	0.000
81	A	114	VAL	0	0.019	0.014	29.671	0.190	0.190	0.000	0.000	0.000	0.000
82	A	115	GLN	0	0.061	0.035	32.025	-0.100	-0.100	0.000	0.000	0.000	0.000
83	A	116	ASN	0	-0.025	-0.041	35.460	0.001	0.001	0.000	0.000	0.000	0.000
84	A	117	GLY	0	-0.017	-0.001	38.049	-0.151	-0.151	0.000	0.000	0.000	0.000
85	A	118	PHE	0	-0.032	-0.016	31.036	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	119	HIS	0	-0.004	-0.012	34.652	0.285	0.285	0.000	0.000	0.000	0.000
87	A	120	VAL	0	-0.038	-0.011	28.718	0.134	0.134	0.000	0.000	0.000	0.000
88	A	121	ASN	0	-0.015	-0.016	28.298	-0.497	-0.497	0.000	0.000	0.000	0.000
89	A	122	GLU	-1	-0.875	-0.948	28.967	9.900	9.900	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.931	-0.959	24.998	12.561	12.561	0.000	0.000	0.000	0.000
91	A	124	PHE	0	0.029	0.019	22.938	0.442	0.442	0.000	0.000	0.000	0.000
92	A	125	LEU	0	0.010	0.001	24.311	0.429	0.429	0.000	0.000	0.000	0.000
93	A	126	GLN	0	-0.061	-0.031	25.528	0.221	0.221	0.000	0.000	0.000	0.000
94	A	127	MET	0	-0.002	0.000	20.649	0.594	0.594	0.000	0.000	0.000	0.000
95	A	128	MET	0	0.021	0.025	20.621	0.838	0.838	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.928	0.961	21.223	-10.559	-10.559	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.898	0.962	19.155	-14.951	-14.951	0.000	0.000	0.000	0.000
98	A	131	TYR	0	-0.031	-0.047	16.032	-0.243	-0.243	0.000	0.000	0.000	0.000
99	A	132	PHE	0	0.067	0.037	14.103	0.458	0.458	0.000	0.000	0.000	0.000
100	A	133	ASN	0	-0.073	-0.021	18.336	-0.502	-0.502	0.000	0.000	0.000	0.000
101	A	134	ALA	0	0.014	0.014	21.660	-0.344	-0.344	0.000	0.000	0.000	0.000
102	A	135	ALA	0	-0.025	-0.005	23.033	-0.368	-0.368	0.000	0.000	0.000	0.000
103	A	136	VAL	0	-0.016	-0.014	26.502	0.096	0.096	0.000	0.000	0.000	0.000
104	A	137	ASN	0	-0.031	-0.003	28.813	-0.576	-0.576	0.000	0.000	0.000	0.000
105	A	138	HIS	0	0.028	0.013	31.727	0.038	0.038	0.000	0.000	0.000	0.000
106	A	139	VAL	0	0.000	0.000	33.256	-0.192	-0.192	0.000	0.000	0.000	0.000
107	A	140	ASP	-1	-0.763	-0.854	36.069	7.443	7.443	0.000	0.000	0.000	0.000
108	A	141	PHE	0	-0.023	-0.015	30.970	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	142	SER	0	-0.010	-0.024	36.737	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	143	GLN	0	-0.120	-0.062	39.945	-0.211	-0.211	0.000	0.000	0.000	0.000
111	A	144	ASN	0	0.040	0.007	37.321	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	145	VAL	0	-0.006	-0.014	36.881	0.179	0.179	0.000	0.000	0.000	0.000
113	A	146	ALA	0	0.000	0.010	37.717	0.105	0.105	0.000	0.000	0.000	0.000
114	A	147	VAL	0	0.019	0.012	33.090	0.124	0.124	0.000	0.000	0.000	0.000
115	A	148	ALA	0	0.014	0.014	32.918	0.259	0.259	0.000	0.000	0.000	0.000
116	A	149	ASN	0	-0.005	-0.008	32.831	0.264	0.264	0.000	0.000	0.000	0.000
117	A	150	TYR	0	-0.076	-0.036	32.263	0.038	0.038	0.000	0.000	0.000	0.000
118	A	151	ILE	0	0.023	0.010	27.765	0.180	0.180	0.000	0.000	0.000	0.000
119	A	152	ASN	0	0.029	-0.002	28.866	0.539	0.539	0.000	0.000	0.000	0.000
120	A	153	LYS	1	0.837	0.927	29.791	-8.631	-8.631	0.000	0.000	0.000	0.000
121	A	154	TRP	0	0.018	0.006	22.175	0.070	0.070	0.000	0.000	0.000	0.000
122	A	155	VAL	0	0.040	0.016	24.584	0.278	0.278	0.000	0.000	0.000	0.000
123	A	156	GLU	-1	-0.848	-0.890	25.706	8.945	8.945	0.000	0.000	0.000	0.000
124	A	157	ASN	0	-0.037	-0.027	27.644	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	158	ASN	0	-0.095	-0.051	22.927	0.254	0.254	0.000	0.000	0.000	0.000
126	A	159	THR	0	-0.031	-0.034	22.066	0.392	0.392	0.000	0.000	0.000	0.000
127	A	160	ASN	0	-0.013	-0.007	24.287	-0.313	-0.313	0.000	0.000	0.000	0.000
128	A	161	ASN	0	-0.029	-0.028	27.380	-0.304	-0.304	0.000	0.000	0.000	0.000
129	A	162	LEU	0	0.001	0.027	24.380	-0.229	-0.229	0.000	0.000	0.000	0.000
130	A	163	VAL	0	0.016	0.008	22.509	-0.136	-0.136	0.000	0.000	0.000	0.000
131	A	164	LYS	1	0.854	0.919	25.925	-9.380	-9.380	0.000	0.000	0.000	0.000
132	A	165	ASP	-1	-0.919	-0.969	28.471	8.805	8.805	0.000	0.000	0.000	0.000
133	A	166	LEU	0	0.009	0.023	23.446	0.114	0.114	0.000	0.000	0.000	0.000
134	A	167	VAL	0	-0.012	0.005	27.392	0.110	0.110	0.000	0.000	0.000	0.000
135	A	168	SER	0	-0.009	-0.022	30.113	-0.336	-0.336	0.000	0.000	0.000	0.000
136	A	169	PRO	0	0.042	0.000	33.917	0.062	0.062	0.000	0.000	0.000	0.000
137	A	170	ARG	1	0.886	0.941	34.405	-8.322	-8.322	0.000	0.000	0.000	0.000
138	A	171	ASP	-1	-0.831	-0.883	31.221	9.329	9.329	0.000	0.000	0.000	0.000
139	A	172	PHE	0	0.004	0.004	30.250	0.222	0.222	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.798	-0.902	35.023	8.012	8.012	0.000	0.000	0.000	0.000
141	A	174	ALA	0	0.020	0.008	37.332	0.126	0.126	0.000	0.000	0.000	0.000
142	A	175	ALA	0	-0.004	0.008	37.096	0.014	0.014	0.000	0.000	0.000	0.000
143	A	176	THR	0	-0.075	-0.051	31.915	0.343	0.343	0.000	0.000	0.000	0.000
144	A	177	TYR	0	-0.018	-0.015	32.518	-0.172	-0.172	0.000	0.000	0.000	0.000
145	A	178	LEU	0	-0.014	-0.014	26.156	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	179	ALA	0	-0.001	0.011	26.977	0.028	0.028	0.000	0.000	0.000	0.000
147	A	180	LEU	0	0.001	-0.013	21.523	-0.094	-0.094	0.000	0.000	0.000	0.000
148	A	181	ILE	0	-0.022	-0.002	21.958	0.116	0.116	0.000	0.000	0.000	0.000
149	A	182	ASN	0	0.036	0.023	16.231	0.279	0.279	0.000	0.000	0.000	0.000
150	A	183	ALA	0	-0.001	0.002	19.188	-0.321	-0.321	0.000	0.000	0.000	0.000
151	A	184	VAL	0	-0.001	-0.002	14.419	0.465	0.465	0.000	0.000	0.000	0.000
152	A	185	TYR	0	-0.058	-0.058	17.664	-0.406	-0.406	0.000	0.000	0.000	0.000
153	A	186	PHE	0	0.017	0.003	17.403	0.395	0.395	0.000	0.000	0.000	0.000
154	A	187	LYS	1	0.906	0.947	19.546	-10.347	-10.347	0.000	0.000	0.000	0.000
155	A	188	GLY	0	0.017	0.013	21.467	0.143	0.143	0.000	0.000	0.000	0.000
156	A	189	ASN	0	-0.030	-0.017	22.446	-0.099	-0.099	0.000	0.000	0.000	0.000
157	A	190	TRP	0	-0.011	-0.008	20.327	0.508	0.508	0.000	0.000	0.000	0.000
158	A	191	LYS	1	0.773	0.883	19.770	-13.240	-13.240	0.000	0.000	0.000	0.000
159	A	192	SER	0	-0.074	-0.042	24.992	-0.382	-0.382	0.000	0.000	0.000	0.000
160	A	193	GLN	0	-0.034	-0.004	27.270	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	194	PHE	0	0.012	0.021	25.887	-0.240	-0.240	0.000	0.000	0.000	0.000
162	A	195	ARG	1	0.881	0.927	30.898	-7.756	-7.756	0.000	0.000	0.000	0.000
163	A	196	PRO	0	0.055	0.025	34.082	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	197	GLU	-1	-0.883	-0.928	36.103	7.342	7.342	0.000	0.000	0.000	0.000
165	A	198	ASN	0	-0.023	-0.026	35.997	-0.137	-0.137	0.000	0.000	0.000	0.000
166	A	199	THR	0	-0.038	-0.028	34.147	0.087	0.087	0.000	0.000	0.000	0.000
167	A	200	ARG	1	0.806	0.902	35.957	-7.842	-7.842	0.000	0.000	0.000	0.000
168	A	201	THR	0	-0.017	-0.012	36.612	0.182	0.182	0.000	0.000	0.000	0.000
169	A	202	PHE	0	-0.034	-0.010	35.218	-0.129	-0.129	0.000	0.000	0.000	0.000
170	A	203	SER	0	-0.014	-0.015	36.643	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	204	PHE	0	-0.030	-0.017	27.923	0.109	0.109	0.000	0.000	0.000	0.000
172	A	205	THR	0	0.021	-0.020	33.523	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	206	LYS	1	0.806	0.906	31.092	-8.316	-8.316	0.000	0.000	0.000	0.000
174	A	207	ASP	-1	-0.795	-0.913	27.588	10.208	10.208	0.000	0.000	0.000	0.000
175	A	208	ASP	-1	-0.813	-0.865	30.843	8.493	8.493	0.000	0.000	0.000	0.000
176	A	209	GLU	-1	-0.957	-0.981	34.068	7.620	7.620	0.000	0.000	0.000	0.000
177	A	210	SER	0	-0.143	-0.075	36.130	-0.210	-0.210	0.000	0.000	0.000	0.000
178	A	211	GLU	-1	-0.855	-0.922	35.644	7.994	7.994	0.000	0.000	0.000	0.000
179	A	212	VAL	0	-0.058	-0.027	33.579	-0.158	-0.158	0.000	0.000	0.000	0.000
180	A	213	GLN	0	0.016	0.020	36.256	0.166	0.166	0.000	0.000	0.000	0.000
181	A	214	ILE	0	0.009	-0.001	32.306	0.014	0.014	0.000	0.000	0.000	0.000
182	A	215	PRO	0	-0.023	-0.013	33.045	-0.156	-0.156	0.000	0.000	0.000	0.000
183	A	216	MET	0	0.020	0.029	31.326	0.374	0.374	0.000	0.000	0.000	0.000
184	A	217	MET	0	-0.004	0.019	27.014	-0.327	-0.327	0.000	0.000	0.000	0.000
185	A	218	TYR	0	-0.089	-0.080	31.532	0.028	0.028	0.000	0.000	0.000	0.000
186	A	219	GLN	0	-0.014	-0.007	27.752	-0.191	-0.191	0.000	0.000	0.000	0.000
187	A	220	GLN	0	-0.011	0.009	30.988	0.164	0.164	0.000	0.000	0.000	0.000
188	A	221	GLY	0	0.017	0.006	28.672	-0.141	-0.141	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.969	-0.992	26.854	9.905	9.905	0.000	0.000	0.000	0.000
190	A	223	PHE	0	0.006	0.006	22.604	0.189	0.189	0.000	0.000	0.000	0.000
191	A	224	TYR	0	0.010	0.002	18.829	-0.512	-0.512	0.000	0.000	0.000	0.000
192	A	225	TYR	0	-0.028	-0.047	20.320	0.178	0.178	0.000	0.000	0.000	0.000
193	A	226	GLY	0	0.029	0.016	20.331	0.161	0.161	0.000	0.000	0.000	0.000
194	A	227	GLU	-1	-0.865	-0.895	21.276	10.800	10.800	0.000	0.000	0.000	0.000
195	A	228	PHE	0	0.009	0.006	16.657	0.342	0.342	0.000	0.000	0.000	0.000
196	A	229	SER	0	-0.002	-0.019	21.170	-0.502	-0.502	0.000	0.000	0.000	0.000
197	A	230	ASP	-1	-0.735	-0.834	21.524	11.692	11.692	0.000	0.000	0.000	0.000
198	A	231	GLY	0	0.006	0.005	23.400	0.137	0.137	0.000	0.000	0.000	0.000
199	A	232	SER	0	-0.107	-0.099	23.935	-0.357	-0.357	0.000	0.000	0.000	0.000
200	A	233	ASN	0	-0.072	-0.025	24.346	-0.084	-0.084	0.000	0.000	0.000	0.000
201	A	234	GLU	-1	-0.780	-0.865	27.819	9.076	9.076	0.000	0.000	0.000	0.000
202	A	235	ALA	0	-0.038	-0.029	30.670	0.154	0.154	0.000	0.000	0.000	0.000
203	A	236	GLY	0	0.017	0.011	31.225	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	237	GLY	0	-0.048	-0.009	28.490	0.119	0.119	0.000	0.000	0.000	0.000
205	A	238	ILE	0	-0.050	-0.029	24.828	0.459	0.459	0.000	0.000	0.000	0.000
206	A	239	TYR	0	0.010	0.007	17.480	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	240	GLN	0	-0.016	-0.020	22.453	0.184	0.184	0.000	0.000	0.000	0.000
208	A	241	VAL	0	0.031	0.008	16.217	0.253	0.253	0.000	0.000	0.000	0.000
209	A	242	LEU	0	-0.039	-0.020	19.636	-0.354	-0.354	0.000	0.000	0.000	0.000
210	A	243	GLU	-1	-0.845	-0.899	14.718	17.163	17.163	0.000	0.000	0.000	0.000
211	A	244	ILE	0	-0.012	-0.002	18.504	-0.431	-0.431	0.000	0.000	0.000	0.000
212	A	245	PRO	0	0.012	-0.007	18.438	0.267	0.267	0.000	0.000	0.000	0.000
213	A	246	TYR	0	0.010	-0.013	17.485	-0.476	-0.476	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.865	-0.938	20.787	10.273	10.273	0.000	0.000	0.000	0.000
215	A	248	GLY	0	0.000	-0.017	21.496	0.168	0.168	0.000	0.000	0.000	0.000
216	A	249	ASP	-1	-0.921	-0.959	19.168	12.891	12.891	0.000	0.000	0.000	0.000
217	A	250	GLU	-1	-0.935	-0.961	14.877	17.056	17.056	0.000	0.000	0.000	0.000
218	A	251	ILE	0	-0.040	-0.003	13.597	0.916	0.916	0.000	0.000	0.000	0.000
219	A	252	SER	0	-0.057	-0.064	14.510	-0.734	-0.734	0.000	0.000	0.000	0.000
220	A	253	MET	0	0.009	0.018	15.139	0.220	0.220	0.000	0.000	0.000	0.000
221	A	254	MET	0	-0.012	0.005	12.845	-0.465	-0.465	0.000	0.000	0.000	0.000
222	A	255	LEU	0	-0.032	-0.012	16.068	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	256	VAL	0	0.016	-0.005	16.246	0.149	0.149	0.000	0.000	0.000	0.000
224	A	257	LEU	0	-0.015	0.003	19.535	-0.238	-0.238	0.000	0.000	0.000	0.000
225	A	258	SER	0	-0.001	-0.008	23.119	0.230	0.230	0.000	0.000	0.000	0.000
226	A	259	ARG	1	0.798	0.892	24.931	-10.225	-10.225	0.000	0.000	0.000	0.000
227	A	260	GLN	0	0.029	0.009	28.407	0.043	0.043	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.936	-0.975	31.180	9.014	9.014	0.000	0.000	0.000	0.000
229	A	262	VAL	0	-0.058	-0.021	26.375	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	263	PRO	0	0.057	0.052	27.713	0.194	0.194	0.000	0.000	0.000	0.000
231	A	264	LEU	0	0.080	0.040	20.793	0.376	0.376	0.000	0.000	0.000	0.000
232	A	265	ALA	0	0.018	0.002	22.491	0.576	0.576	0.000	0.000	0.000	0.000
233	A	266	THR	0	-0.082	-0.055	23.226	0.181	0.181	0.000	0.000	0.000	0.000
234	A	267	LEU	0	0.013	0.001	19.712	0.328	0.328	0.000	0.000	0.000	0.000
235	A	268	GLU	-1	-0.783	-0.852	17.920	14.321	14.321	0.000	0.000	0.000	0.000
236	A	269	PRO	0	-0.043	-0.015	17.018	0.972	0.972	0.000	0.000	0.000	0.000
237	A	270	LEU	0	-0.019	-0.008	16.882	0.842	0.842	0.000	0.000	0.000	0.000
238	A	271	VAL	0	-0.004	0.013	12.234	1.334	1.334	0.000	0.000	0.000	0.000
239	A	272	LYS	1	0.850	0.907	10.230	-18.928	-18.928	0.000	0.000	0.000	0.000
240	A	273	ALA	0	0.059	0.030	4.837	-0.663	-0.663	0.000	0.000	0.000	0.000
241	A	274	GLN	0	-0.018	-0.009	6.917	1.176	1.176	0.000	0.000	0.000	0.000
242	A	275	LEU	0	0.020	0.017	8.016	-0.657	-0.657	0.000	0.000	0.000	0.000
243	A	276	VAL	0	0.007	0.010	7.858	-1.182	-1.182	0.000	0.000	0.000	0.000
244	A	277	GLU	-1	-0.864	-0.923	6.395	30.233	30.233	0.000	0.000	0.000	0.000
245	A	278	GLU	-1	-0.972	-0.982	8.433	18.490	18.490	0.000	0.000	0.000	0.000
246	A	279	TRP	0	0.011	-0.011	11.936	-1.084	-1.084	0.000	0.000	0.000	0.000
247	A	280	ALA	0	0.029	0.017	10.317	-1.187	-1.187	0.000	0.000	0.000	0.000
248	A	281	ASN	0	-0.135	-0.079	9.818	-1.592	-1.592	0.000	0.000	0.000	0.000
249	A	282	SER	0	-0.055	-0.040	13.556	-0.960	-0.960	0.000	0.000	0.000	0.000
250	A	283	VAL	0	-0.065	-0.005	15.647	-1.167	-1.167	0.000	0.000	0.000	0.000
251	A	284	LYS	1	0.872	0.915	18.226	-11.398	-11.398	0.000	0.000	0.000	0.000
252	A	285	LYS	1	0.861	0.939	21.277	-11.343	-11.343	0.000	0.000	0.000	0.000
253	A	286	GLN	0	-0.014	-0.005	23.343	-0.228	-0.228	0.000	0.000	0.000	0.000
254	A	287	LYS	1	0.894	0.951	26.558	-8.654	-8.654	0.000	0.000	0.000	0.000
255	A	288	VAL	0	0.011	0.010	25.276	0.052	0.052	0.000	0.000	0.000	0.000
256	A	289	GLU	-1	-0.808	-0.875	28.694	8.410	8.410	0.000	0.000	0.000	0.000
257	A	290	VAL	0	0.002	0.002	26.019	0.117	0.117	0.000	0.000	0.000	0.000
258	A	291	TYR	0	-0.001	-0.009	28.837	-0.351	-0.351	0.000	0.000	0.000	0.000
259	A	292	LEU	0	0.041	0.014	24.180	0.266	0.266	0.000	0.000	0.000	0.000
260	A	293	PRO	0	0.019	0.002	27.387	-0.231	-0.231	0.000	0.000	0.000	0.000
261	A	294	ARG	1	0.863	0.928	27.802	-8.166	-8.166	0.000	0.000	0.000	0.000
262	A	295	PHE	0	-0.053	-0.032	22.235	-0.213	-0.213	0.000	0.000	0.000	0.000
263	A	296	THR	0	0.005	-0.010	26.193	0.144	0.144	0.000	0.000	0.000	0.000
264	A	297	VAL	0	-0.025	-0.006	22.844	-0.170	-0.170	0.000	0.000	0.000	0.000
265	A	298	GLU	-1	-0.920	-0.969	23.997	9.977	9.977	0.000	0.000	0.000	0.000
266	A	299	GLN	0	0.030	0.022	21.348	0.404	0.404	0.000	0.000	0.000	0.000
267	A	300	GLU	-1	-0.870	-0.928	23.055	10.525	10.525	0.000	0.000	0.000	0.000
268	A	301	ILE	0	0.015	0.015	18.178	-0.082	-0.082	0.000	0.000	0.000	0.000
269	A	302	ASP	-1	-0.818	-0.914	22.819	11.712	11.712	0.000	0.000	0.000	0.000
270	A	303	LEU	0	0.012	-0.002	17.041	0.471	0.471	0.000	0.000	0.000	0.000
271	A	304	LYS	1	0.783	0.893	20.268	-10.766	-10.766	0.000	0.000	0.000	0.000
272	A	305	ASP	-1	-0.867	-0.904	22.514	12.930	12.930	0.000	0.000	0.000	0.000
273	A	306	VAL	0	0.040	0.012	16.573	0.478	0.478	0.000	0.000	0.000	0.000
274	A	307	LEU	0	0.003	-0.011	15.782	0.842	0.842	0.000	0.000	0.000	0.000
275	A	308	LYS	1	0.938	0.970	17.979	-11.372	-11.372	0.000	0.000	0.000	0.000
276	A	309	ALA	0	-0.048	-0.014	18.303	0.132	0.132	0.000	0.000	0.000	0.000
277	A	310	LEU	0	-0.021	-0.002	12.569	0.538	0.538	0.000	0.000	0.000	0.000
278	A	311	GLY	0	-0.030	-0.011	15.030	0.869	0.869	0.000	0.000	0.000	0.000
279	A	312	ILE	0	-0.053	-0.019	15.313	-0.436	-0.436	0.000	0.000	0.000	0.000
280	A	313	THR	0	-0.066	-0.069	19.067	-0.869	-0.869	0.000	0.000	0.000	0.000
281	A	314	GLU	-1	-0.749	-0.845	22.720	12.809	12.809	0.000	0.000	0.000	0.000
282	A	315	ILE	0	0.021	-0.001	21.199	-0.572	-0.572	0.000	0.000	0.000	0.000
283	A	316	PHE	0	-0.037	-0.011	21.280	-0.548	-0.548	0.000	0.000	0.000	0.000
284	A	317	ILE	0	-0.027	-0.004	26.352	-0.562	-0.562	0.000	0.000	0.000	0.000
285	A	318	LYS	1	0.938	0.962	29.130	-8.861	-8.861	0.000	0.000	0.000	0.000
286	A	319	ASP	-1	-0.894	-0.943	30.804	9.987	9.987	0.000	0.000	0.000	0.000
287	A	320	ALA	0	0.008	0.030	26.382	0.215	0.215	0.000	0.000	0.000	0.000
288	A	321	ASN	0	0.020	0.028	25.758	-0.640	-0.640	0.000	0.000	0.000	0.000
289	A	322	LEU	0	-0.008	-0.018	23.975	0.599	0.599	0.000	0.000	0.000	0.000
290	A	323	THR	0	-0.016	-0.038	26.458	-0.064	-0.064	0.000	0.000	0.000	0.000
291	A	324	GLY	0	0.036	0.035	24.708	-0.226	-0.226	0.000	0.000	0.000	0.000
292	A	325	LEU	0	0.000	0.006	25.569	-0.084	-0.084	0.000	0.000	0.000	0.000
293	A	326	SER	0	0.000	0.002	27.117	-0.487	-0.487	0.000	0.000	0.000	0.000
294	A	327	ASP	-1	-0.797	-0.893	30.805	9.314	9.314	0.000	0.000	0.000	0.000
295	A	328	ASN	0	0.021	0.020	33.197	-0.286	-0.286	0.000	0.000	0.000	0.000
296	A	329	LYS	1	0.818	0.890	32.346	-8.946	-8.946	0.000	0.000	0.000	0.000
297	A	330	GLU	-1	-0.912	-0.904	33.429	8.315	8.315	0.000	0.000	0.000	0.000
298	A	331	ILE	0	-0.053	-0.008	29.192	0.002	0.002	0.000	0.000	0.000	0.000
299	A	332	PHE	0	0.011	0.014	28.265	0.200	0.200	0.000	0.000	0.000	0.000
300	A	333	LEU	0	0.035	0.013	22.274	-0.254	-0.254	0.000	0.000	0.000	0.000
301	A	334	SER	0	-0.001	0.013	26.701	0.077	0.077	0.000	0.000	0.000	0.000
302	A	335	LYS	1	0.873	0.918	27.008	-9.606	-9.606	0.000	0.000	0.000	0.000
303	A	336	ALA	0	0.041	0.008	21.407	0.246	0.246	0.000	0.000	0.000	0.000
304	A	337	ILE	0	0.000	0.010	22.566	-0.137	-0.137	0.000	0.000	0.000	0.000
305	A	338	HIS	0	0.030	-0.001	16.635	0.475	0.475	0.000	0.000	0.000	0.000
306	A	339	LYS	1	0.836	0.905	20.826	-10.513	-10.513	0.000	0.000	0.000	0.000
307	A	340	SER	0	-0.014	-0.014	18.583	0.582	0.582	0.000	0.000	0.000	0.000
308	A	341	PHE	0	0.019	0.010	20.949	-0.368	-0.368	0.000	0.000	0.000	0.000
309	A	342	LEU	0	-0.002	-0.006	19.005	0.503	0.503	0.000	0.000	0.000	0.000
310	A	343	GLU	-1	-0.868	-0.913	22.187	9.070	9.070	0.000	0.000	0.000	0.000
311	A	344	VAL	0	-0.012	0.004	22.333	0.345	0.345	0.000	0.000	0.000	0.000
312	A	345	ASN	0	-0.002	-0.039	24.935	-0.213	-0.213	0.000	0.000	0.000	0.000
313	A	346	GLU	-1	-0.702	-0.836	27.377	8.768	8.768	0.000	0.000	0.000	0.000
314	A	347	GLU	-1	-0.892	-0.946	29.028	8.853	8.853	0.000	0.000	0.000	0.000
315	A	348	GLY	0	0.023	-0.009	24.869	0.220	0.220	0.000	0.000	0.000	0.000
316	A	349	SER	0	-0.005	0.018	21.240	0.232	0.232	0.000	0.000	0.000	0.000
317	A	350	GLU	-1	-0.805	-0.863	22.587	10.070	10.070	0.000	0.000	0.000	0.000
318	A	351	ALA	0	0.017	0.013	18.974	-0.072	-0.072	0.000	0.000	0.000	0.000
319	A	352	ALA	0	-0.018	-0.013	20.037	0.009	0.009	0.000	0.000	0.000	0.000
320	A	353	ALA	0	0.009	0.015	16.717	0.048	0.048	0.000	0.000	0.000	0.000
321	A	354	VAL	0	-0.011	-0.012	18.745	0.122	0.122	0.000	0.000	0.000	0.000
322	A	355	SER	0	0.028	0.006	16.863	0.023	0.023	0.000	0.000	0.000	0.000
323	A	356	GLY	0	-0.017	-0.004	19.411	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	357	MET	0	-0.027	0.002	18.563	-0.067	-0.067	0.000	0.000	0.000	0.000
325	A	358	ILE	0	0.024	0.005	23.622	-0.259	-0.259	0.000	0.000	0.000	0.000
326	A	359	ALA	0	-0.025	-0.014	26.837	0.068	0.068	0.000	0.000	0.000	0.000
327	A	360	ILE	0	0.016	0.003	28.757	-0.241	-0.241	0.000	0.000	0.000	0.000
328	A	361	SER	0	0.021	-0.005	32.334	0.271	0.271	0.000	0.000	0.000	0.000
329	A	362	ARG	1	0.760	0.838	33.095	-9.534	-9.534	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLU)