FMO DATABASE

FMODB ID: K3V63

Calculation Name: 4DIO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DIO

Chain ID: A

ChEMBL ID:

UniProt ID: F7X914

Base Structure: X-ray

Registration Date: 2023-03-14

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4820487.638056
FMO2-HF: Nuclear repulsion	4691886.395091
FMO2-HF: Total energy	-128601.242965
FMO2-MP2: Total energy	-128973.855017

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:32:GLU)

Summations of interaction energy for fragment #1(A:32: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.
9.843	26.195	9.154	-11.5	-14.006	0.048

Interaction energy analysis for fragmet #1(A:32:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.876 / q_NPA : -0.951

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	34	VAL	0	-0.009	0.002	3.737	-2.065	-0.074	-0.043	-0.874	-1.074	0.003
4	A	35	PHE	0	0.007	-0.001	6.071	-2.265	-2.265	0.000	0.000	0.000	0.000
5	A	36	ILE	0	-0.026	-0.010	9.583	-0.259	-0.259	0.000	0.000	0.000	0.000
6	A	37	ALA	0	0.023	0.005	12.556	-0.733	-0.733	0.000	0.000	0.000	0.000
7	A	38	LYS	1	0.896	0.937	15.451	-12.671	-12.671	0.000	0.000	0.000	0.000
8	A	39	GLU	-1	-0.794	-0.882	18.704	14.786	14.786	0.000	0.000	0.000	0.000
9	A	40	SER	0	-0.001	-0.024	21.187	-0.548	-0.548	0.000	0.000	0.000	0.000
10	A	41	ASP	-1	-0.886	-0.926	23.869	10.089	10.089	0.000	0.000	0.000	0.000
11	A	42	PRO	0	0.023	0.011	26.450	0.050	0.050	0.000	0.000	0.000	0.000
12	A	43	ASN	0	-0.038	-0.024	28.988	-0.398	-0.398	0.000	0.000	0.000	0.000
13	A	44	GLU	-1	-0.769	-0.847	23.367	11.765	11.765	0.000	0.000	0.000	0.000
14	A	45	GLY	0	0.029	0.020	25.127	0.145	0.145	0.000	0.000	0.000	0.000
15	A	46	ARG	1	0.745	0.839	22.221	-11.903	-11.903	0.000	0.000	0.000	0.000
16	A	47	VAL	0	0.031	0.011	17.242	0.203	0.203	0.000	0.000	0.000	0.000
17	A	48	ALA	0	0.004	0.005	14.478	-0.112	-0.112	0.000	0.000	0.000	0.000
18	A	49	GLY	0	0.042	0.031	14.801	0.990	0.990	0.000	0.000	0.000	0.000
19	A	50	SER	0	0.041	0.034	15.395	-0.857	-0.857	0.000	0.000	0.000	0.000
20	A	51	VAL	0	0.098	0.034	16.170	0.855	0.855	0.000	0.000	0.000	0.000
21	A	52	GLU	-1	-0.941	-0.976	16.807	15.604	15.604	0.000	0.000	0.000	0.000
22	A	53	SER	0	-0.012	-0.008	13.475	0.681	0.681	0.000	0.000	0.000	0.000
23	A	54	VAL	0	0.055	0.030	12.248	1.571	1.571	0.000	0.000	0.000	0.000
24	A	55	LYS	1	0.970	0.986	11.992	-14.364	-14.364	0.000	0.000	0.000	0.000
25	A	56	LYS	1	0.843	0.932	12.756	-20.729	-20.729	0.000	0.000	0.000	0.000
26	A	57	LEU	0	0.049	0.023	7.458	1.177	1.177	0.000	0.000	0.000	0.000
27	A	58	LYS	1	0.895	0.964	7.555	-23.061	-23.061	0.000	0.000	0.000	0.000
28	A	59	SER	0	-0.106	-0.056	8.757	1.173	1.173	0.000	0.000	0.000	0.000
29	A	60	LEU	0	-0.052	-0.034	7.798	-0.648	-0.648	0.000	0.000	0.000	0.000
30	A	61	GLY	0	0.017	0.022	6.087	4.036	4.036	0.000	0.000	0.000	0.000
31	A	62	PHE	0	-0.026	0.005	2.336	-1.046	0.582	1.246	-0.865	-2.009	0.003
32	A	63	ASP	-1	-0.887	-0.934	3.278	22.617	23.757	0.004	-0.450	-0.694	0.001
33	A	64	VAL	0	-0.008	-0.015	5.065	0.973	0.893	-0.001	-0.010	0.091	0.000
34	A	65	VAL	0	0.014	0.014	8.282	-1.950	-1.950	0.000	0.000	0.000	0.000
35	A	66	VAL	0	-0.022	-0.012	10.624	0.231	0.231	0.000	0.000	0.000	0.000
36	A	67	GLU	-1	-0.867	-0.914	14.054	14.794	14.794	0.000	0.000	0.000	0.000
37	A	68	ALA	0	0.024	0.002	16.413	-0.544	-0.544	0.000	0.000	0.000	0.000
38	A	69	GLY	0	-0.037	-0.035	19.676	-0.397	-0.397	0.000	0.000	0.000	0.000
39	A	70	ALA	0	0.012	0.009	17.903	-0.545	-0.545	0.000	0.000	0.000	0.000
40	A	71	GLY	0	0.052	0.028	19.907	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	72	LEU	0	-0.005	0.007	21.241	-0.519	-0.519	0.000	0.000	0.000	0.000
42	A	73	GLY	0	-0.017	0.001	24.725	-0.385	-0.385	0.000	0.000	0.000	0.000
43	A	74	SER	0	0.002	-0.035	22.893	-0.467	-0.467	0.000	0.000	0.000	0.000
44	A	75	ARG	1	0.836	0.914	24.905	-9.736	-9.736	0.000	0.000	0.000	0.000
45	A	76	ILE	0	-0.032	-0.002	19.941	-0.095	-0.095	0.000	0.000	0.000	0.000
46	A	77	PRO	0	-0.023	-0.008	22.218	0.237	0.237	0.000	0.000	0.000	0.000
47	A	78	ASP	-1	-0.734	-0.890	19.607	14.275	14.275	0.000	0.000	0.000	0.000
48	A	79	GLN	0	0.051	0.030	19.299	0.702	0.702	0.000	0.000	0.000	0.000
49	A	80	GLU	-1	-0.963	-0.988	20.603	12.314	12.314	0.000	0.000	0.000	0.000
50	A	81	TYR	0	-0.013	-0.049	16.108	0.287	0.287	0.000	0.000	0.000	0.000
51	A	82	GLU	-1	-0.877	-0.933	15.899	14.785	14.785	0.000	0.000	0.000	0.000
52	A	83	LYS	1	0.832	0.934	16.414	-11.668	-11.668	0.000	0.000	0.000	0.000
53	A	84	ALA	0	-0.105	-0.053	15.824	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	85	GLY	0	-0.011	-0.014	12.774	0.983	0.983	0.000	0.000	0.000	0.000
55	A	86	ALA	0	-0.036	-0.010	11.277	1.207	1.207	0.000	0.000	0.000	0.000
56	A	87	ARG	1	0.891	0.939	7.998	-25.577	-25.577	0.000	0.000	0.000	0.000
57	A	88	VAL	0	0.018	0.003	13.129	0.789	0.789	0.000	0.000	0.000	0.000
58	A	89	GLY	0	0.043	0.018	14.121	0.248	0.248	0.000	0.000	0.000	0.000
59	A	90	THR	0	-0.062	-0.039	15.096	-1.070	-1.070	0.000	0.000	0.000	0.000
60	A	91	ALA	0	0.080	0.023	15.002	0.888	0.888	0.000	0.000	0.000	0.000
61	A	92	ALA	0	-0.035	-0.012	15.463	0.550	0.550	0.000	0.000	0.000	0.000
62	A	93	ASP	-1	-0.821	-0.912	10.988	19.212	19.212	0.000	0.000	0.000	0.000
63	A	94	ALA	0	0.022	0.031	10.258	2.060	2.060	0.000	0.000	0.000	0.000
64	A	95	LYS	1	0.925	0.966	11.021	-16.019	-16.019	0.000	0.000	0.000	0.000
65	A	96	THR	0	-0.114	-0.077	8.322	0.673	0.673	0.000	0.000	0.000	0.000
66	A	97	ALA	0	-0.017	0.009	6.208	2.686	2.686	0.000	0.000	0.000	0.000
67	A	98	ASP	-1	-0.802	-0.894	2.246	49.161	51.132	5.319	-3.433	-3.856	-0.030
68	A	99	VAL	0	-0.037	-0.024	4.266	-0.890	-0.689	-0.001	-0.016	-0.185	0.000
69	A	100	ILE	0	-0.025	0.004	6.726	-1.459	-1.459	0.000	0.000	0.000	0.000
70	A	101	LEU	0	-0.016	-0.013	9.383	-0.461	-0.461	0.000	0.000	0.000	0.000
71	A	102	LYS	1	0.885	0.910	11.815	-15.892	-15.892	0.000	0.000	0.000	0.000
72	A	103	VAL	0	-0.028	0.008	15.509	0.059	0.059	0.000	0.000	0.000	0.000
73	A	104	ARG	1	0.847	0.896	18.971	-11.508	-11.508	0.000	0.000	0.000	0.000
74	A	105	ARG	1	0.918	0.968	19.440	-11.878	-11.878	0.000	0.000	0.000	0.000
75	A	106	PRO	0	-0.017	0.007	16.663	-0.481	-0.481	0.000	0.000	0.000	0.000
76	A	107	SER	0	0.003	-0.006	19.439	-0.565	-0.565	0.000	0.000	0.000	0.000
77	A	108	ALA	0	0.029	-0.012	21.706	0.415	0.415	0.000	0.000	0.000	0.000
78	A	109	GLN	0	-0.042	-0.020	23.281	0.175	0.175	0.000	0.000	0.000	0.000
79	A	110	GLU	-1	-0.795	-0.865	18.730	14.090	14.090	0.000	0.000	0.000	0.000
80	A	111	ILE	0	0.036	0.019	16.974	0.753	0.753	0.000	0.000	0.000	0.000
81	A	112	SER	0	-0.009	0.002	17.039	0.476	0.476	0.000	0.000	0.000	0.000
82	A	113	GLY	0	-0.076	-0.047	16.734	0.080	0.080	0.000	0.000	0.000	0.000
83	A	114	TYR	0	-0.001	0.005	12.184	0.746	0.746	0.000	0.000	0.000	0.000
84	A	115	ARG	1	0.840	0.913	5.086	-37.972	-37.972	0.000	0.000	0.000	0.000
85	A	116	SER	0	0.024	0.007	11.468	0.927	0.927	0.000	0.000	0.000	0.000
86	A	117	GLY	0	-0.004	-0.020	10.090	1.531	1.531	0.000	0.000	0.000	0.000
87	A	118	ALA	0	-0.033	0.001	7.710	3.393	3.393	0.000	0.000	0.000	0.000
88	A	119	VAL	0	0.018	0.012	7.088	-2.506	-2.506	0.000	0.000	0.000	0.000
89	A	120	VAL	0	-0.015	0.002	8.869	0.060	0.060	0.000	0.000	0.000	0.000
90	A	121	ILE	0	-0.004	-0.006	10.102	-0.933	-0.933	0.000	0.000	0.000	0.000
91	A	122	ALA	0	-0.003	-0.013	13.448	-0.224	-0.224	0.000	0.000	0.000	0.000
92	A	123	ILE	0	-0.030	-0.009	16.867	-0.240	-0.240	0.000	0.000	0.000	0.000
93	A	124	MET	0	-0.014	-0.007	15.851	-0.680	-0.680	0.000	0.000	0.000	0.000
94	A	125	ASP	-1	-0.891	-0.960	20.962	10.661	10.661	0.000	0.000	0.000	0.000
95	A	126	PRO	0	0.044	0.035	23.002	-0.322	-0.322	0.000	0.000	0.000	0.000
96	A	127	TYR	0	-0.029	-0.020	24.738	-0.282	-0.282	0.000	0.000	0.000	0.000
97	A	128	GLY	0	0.034	0.025	28.354	-0.189	-0.189	0.000	0.000	0.000	0.000
98	A	129	ASN	0	-0.128	-0.071	25.999	-0.401	-0.401	0.000	0.000	0.000	0.000
99	A	130	GLU	-1	-0.774	-0.916	25.600	12.547	12.547	0.000	0.000	0.000	0.000
100	A	131	GLU	-1	-0.893	-0.935	26.068	10.537	10.537	0.000	0.000	0.000	0.000
101	A	132	ALA	0	-0.030	-0.016	23.406	0.339	0.339	0.000	0.000	0.000	0.000
102	A	133	ILE	0	0.010	0.015	21.414	0.752	0.752	0.000	0.000	0.000	0.000
103	A	134	SER	0	0.030	0.016	21.285	0.773	0.773	0.000	0.000	0.000	0.000
104	A	135	ALA	0	-0.030	-0.014	22.222	0.378	0.378	0.000	0.000	0.000	0.000
105	A	136	MET	0	-0.047	-0.031	17.527	0.639	0.639	0.000	0.000	0.000	0.000
106	A	137	ALA	0	0.026	0.022	17.348	0.995	0.995	0.000	0.000	0.000	0.000
107	A	138	GLY	0	0.022	0.016	18.587	0.551	0.551	0.000	0.000	0.000	0.000
108	A	139	ALA	0	-0.073	-0.029	16.849	0.016	0.016	0.000	0.000	0.000	0.000
109	A	140	GLY	0	-0.018	-0.024	15.568	0.991	0.991	0.000	0.000	0.000	0.000
110	A	141	LEU	0	-0.043	-0.008	12.704	1.862	1.862	0.000	0.000	0.000	0.000
111	A	142	THR	0	-0.004	0.021	10.448	-0.988	-0.988	0.000	0.000	0.000	0.000
112	A	143	THR	0	-0.014	-0.009	11.802	0.933	0.933	0.000	0.000	0.000	0.000
113	A	144	PHE	0	0.034	0.013	10.592	-0.289	-0.289	0.000	0.000	0.000	0.000
114	A	145	ALA	0	0.004	0.004	15.428	-0.122	-0.122	0.000	0.000	0.000	0.000
115	A	146	MET	0	0.007	-0.003	15.515	-0.198	-0.198	0.000	0.000	0.000	0.000
116	A	147	GLU	-1	-0.836	-0.923	19.284	13.472	13.472	0.000	0.000	0.000	0.000
117	A	148	LEU	0	-0.050	-0.021	21.136	-0.626	-0.626	0.000	0.000	0.000	0.000
118	A	149	MET	0	-0.006	0.012	18.779	0.388	0.388	0.000	0.000	0.000	0.000
119	A	150	PRO	0	0.012	0.002	21.370	-0.782	-0.782	0.000	0.000	0.000	0.000
120	A	151	ARG	1	0.890	0.956	24.270	-11.193	-11.193	0.000	0.000	0.000	0.000
121	A	152	ILE	0	0.023	0.018	24.204	-0.615	-0.615	0.000	0.000	0.000	0.000
122	A	153	THR	0	0.024	-0.005	26.521	0.387	0.387	0.000	0.000	0.000	0.000
123	A	154	ARG	1	0.974	0.970	21.802	-13.444	-13.444	0.000	0.000	0.000	0.000
124	A	155	ALA	0	0.020	0.022	21.740	0.523	0.523	0.000	0.000	0.000	0.000
125	A	156	GLN	0	0.011	-0.004	22.456	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	157	SER	0	-0.032	-0.004	20.599	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	158	MET	0	0.001	0.013	16.900	0.469	0.469	0.000	0.000	0.000	0.000
128	A	159	ASP	-1	-0.795	-0.892	19.757	12.273	12.273	0.000	0.000	0.000	0.000
129	A	160	VAL	0	0.055	0.026	19.708	-0.467	-0.467	0.000	0.000	0.000	0.000
130	A	161	LEU	0	-0.015	0.003	22.643	-0.564	-0.564	0.000	0.000	0.000	0.000
131	A	162	SER	0	-0.048	-0.037	26.132	-0.661	-0.661	0.000	0.000	0.000	0.000
132	A	163	SER	0	-0.004	0.003	22.714	-0.570	-0.570	0.000	0.000	0.000	0.000
133	A	164	GLN	0	0.033	0.016	23.891	-0.439	-0.439	0.000	0.000	0.000	0.000
134	A	165	ALA	0	0.025	0.017	26.844	-0.408	-0.408	0.000	0.000	0.000	0.000
135	A	166	ASN	0	-0.021	-0.027	29.416	-0.685	-0.685	0.000	0.000	0.000	0.000
136	A	167	LEU	0	0.002	0.014	26.802	-0.284	-0.284	0.000	0.000	0.000	0.000
137	A	168	ALA	0	0.035	0.012	30.826	-0.275	-0.275	0.000	0.000	0.000	0.000
138	A	169	GLY	0	0.020	0.007	32.650	-0.282	-0.282	0.000	0.000	0.000	0.000
139	A	170	TYR	0	-0.011	-0.003	33.906	-0.286	-0.286	0.000	0.000	0.000	0.000
140	A	171	GLN	0	0.009	-0.005	33.635	-0.397	-0.397	0.000	0.000	0.000	0.000
141	A	172	ALA	0	0.035	0.017	35.668	-0.190	-0.190	0.000	0.000	0.000	0.000
142	A	173	VAL	0	-0.023	-0.001	38.263	-0.229	-0.229	0.000	0.000	0.000	0.000
143	A	174	ILE	0	-0.052	-0.021	37.449	-0.198	-0.198	0.000	0.000	0.000	0.000
144	A	175	ASP	-1	-0.740	-0.846	37.593	7.954	7.954	0.000	0.000	0.000	0.000
145	A	176	ALA	0	-0.036	-0.016	40.539	-0.167	-0.167	0.000	0.000	0.000	0.000
146	A	177	ALA	0	-0.039	-0.039	43.593	-0.165	-0.165	0.000	0.000	0.000	0.000
147	A	178	TYR	0	-0.076	-0.021	42.632	-0.113	-0.113	0.000	0.000	0.000	0.000
148	A	179	GLU	-1	-0.811	-0.911	43.794	6.776	6.776	0.000	0.000	0.000	0.000
149	A	180	TYR	0	-0.064	-0.011	46.373	-0.218	-0.218	0.000	0.000	0.000	0.000
150	A	181	ASP	-1	-0.865	-0.920	49.105	5.973	5.973	0.000	0.000	0.000	0.000
151	A	182	ARG	1	0.811	0.894	51.626	-5.802	-5.802	0.000	0.000	0.000	0.000
152	A	183	ALA	0	0.018	0.014	50.623	0.130	0.130	0.000	0.000	0.000	0.000
153	A	184	LEU	0	0.026	0.003	45.647	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	185	PRO	0	0.036	0.031	48.932	-0.074	-0.074	0.000	0.000	0.000	0.000
155	A	186	MET	0	-0.022	-0.003	51.341	-0.100	-0.100	0.000	0.000	0.000	0.000
156	A	187	MET	0	-0.053	-0.023	53.458	0.067	0.067	0.000	0.000	0.000	0.000
157	A	188	MET	0	-0.010	-0.011	56.475	-0.113	-0.113	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.029	-0.043	59.006	0.027	0.027	0.000	0.000	0.000	0.000
159	A	190	ALA	0	0.039	0.005	61.674	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	191	ALA	0	-0.036	-0.006	63.443	-0.078	-0.078	0.000	0.000	0.000	0.000
161	A	192	GLY	0	0.055	0.042	64.478	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	193	THR	0	-0.047	-0.022	60.655	0.065	0.065	0.000	0.000	0.000	0.000
163	A	194	VAL	0	0.006	0.028	56.123	-0.059	-0.059	0.000	0.000	0.000	0.000
164	A	195	PRO	0	0.014	-0.011	57.261	0.054	0.054	0.000	0.000	0.000	0.000
165	A	196	ALA	0	0.036	0.024	52.759	0.053	0.053	0.000	0.000	0.000	0.000
166	A	197	ALA	0	-0.029	-0.003	50.230	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	198	LYS	1	0.819	0.912	51.478	-5.581	-5.581	0.000	0.000	0.000	0.000
168	A	199	ILE	0	0.065	0.032	45.228	0.024	0.024	0.000	0.000	0.000	0.000
169	A	200	PHE	0	-0.016	-0.017	47.675	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	201	VAL	0	0.006	0.004	41.090	0.089	0.089	0.000	0.000	0.000	0.000
171	A	202	MET	0	-0.031	-0.013	43.314	-0.071	-0.071	0.000	0.000	0.000	0.000
172	A	203	GLY	0	0.010	0.013	40.203	0.160	0.160	0.000	0.000	0.000	0.000
173	A	204	ALA	0	0.007	-0.016	39.973	0.066	0.066	0.000	0.000	0.000	0.000
174	A	205	GLY	0	-0.012	-0.008	35.714	0.095	0.095	0.000	0.000	0.000	0.000
175	A	206	VAL	0	0.001	0.002	30.272	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	207	ALA	0	0.043	0.020	33.572	-0.105	-0.105	0.000	0.000	0.000	0.000
177	A	208	GLY	0	0.042	0.022	34.718	-0.147	-0.147	0.000	0.000	0.000	0.000
178	A	209	LEU	0	-0.005	-0.005	36.381	-0.201	-0.201	0.000	0.000	0.000	0.000
179	A	210	GLN	0	-0.016	0.002	33.984	-0.392	-0.392	0.000	0.000	0.000	0.000
180	A	211	ALA	0	0.026	0.022	36.781	-0.138	-0.138	0.000	0.000	0.000	0.000
181	A	212	ILE	0	0.025	0.006	39.233	-0.209	-0.209	0.000	0.000	0.000	0.000
182	A	213	ALA	0	-0.010	0.001	38.893	-0.190	-0.190	0.000	0.000	0.000	0.000
183	A	214	THR	0	-0.029	-0.038	37.952	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	215	ALA	0	0.013	0.003	40.567	-0.137	-0.137	0.000	0.000	0.000	0.000
185	A	216	ARG	1	0.940	0.979	43.869	-6.749	-6.749	0.000	0.000	0.000	0.000
186	A	217	ARG	1	0.897	0.959	38.081	-7.936	-7.936	0.000	0.000	0.000	0.000
187	A	218	LEU	0	-0.026	-0.011	42.773	-0.095	-0.095	0.000	0.000	0.000	0.000
188	A	219	GLY	0	0.015	0.006	46.002	-0.135	-0.135	0.000	0.000	0.000	0.000
189	A	220	ALA	0	-0.006	0.010	47.575	-0.144	-0.144	0.000	0.000	0.000	0.000
190	A	221	VAL	0	-0.032	-0.022	49.474	0.020	0.020	0.000	0.000	0.000	0.000
191	A	222	VAL	0	0.000	0.002	45.329	0.019	0.019	0.000	0.000	0.000	0.000
192	A	223	SER	0	-0.033	-0.008	48.513	-0.071	-0.071	0.000	0.000	0.000	0.000
193	A	224	ALA	0	0.028	0.001	44.511	0.116	0.116	0.000	0.000	0.000	0.000
194	A	225	THR	0	0.021	0.022	45.410	-0.113	-0.113	0.000	0.000	0.000	0.000
195	A	226	ASP	-1	-0.764	-0.878	40.853	7.981	7.981	0.000	0.000	0.000	0.000
196	A	227	VAL	0	0.051	0.027	42.407	-0.129	-0.129	0.000	0.000	0.000	0.000
197	A	228	ARG	1	0.861	0.930	37.052	-8.297	-8.297	0.000	0.000	0.000	0.000
198	A	229	PRO	0	0.078	0.022	43.801	0.042	0.042	0.000	0.000	0.000	0.000
199	A	230	ALA	0	0.008	0.007	42.357	-0.061	-0.061	0.000	0.000	0.000	0.000
200	A	231	ALA	0	0.005	0.006	41.856	0.078	0.078	0.000	0.000	0.000	0.000
201	A	232	LYS	1	0.925	0.974	42.900	-6.278	-6.278	0.000	0.000	0.000	0.000
202	A	233	GLU	-1	-0.934	-0.963	44.187	7.091	7.091	0.000	0.000	0.000	0.000
203	A	234	GLN	0	-0.002	-0.019	37.579	0.006	0.006	0.000	0.000	0.000	0.000
204	A	235	VAL	0	-0.002	-0.008	42.540	0.017	0.017	0.000	0.000	0.000	0.000
205	A	236	ALA	0	0.007	0.005	44.237	-0.060	-0.060	0.000	0.000	0.000	0.000
206	A	237	SER	0	-0.026	-0.008	43.507	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	238	LEU	0	-0.066	-0.014	40.021	0.062	0.062	0.000	0.000	0.000	0.000
208	A	239	GLY	0	-0.056	-0.026	44.253	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	240	ALA	0	-0.037	-0.003	46.026	-0.126	-0.126	0.000	0.000	0.000	0.000
210	A	241	LYS	1	0.954	0.967	47.962	-5.766	-5.766	0.000	0.000	0.000	0.000
211	A	242	PHE	0	0.020	0.006	45.096	0.054	0.054	0.000	0.000	0.000	0.000
212	A	243	ILE	0	-0.037	-0.017	49.283	-0.143	-0.143	0.000	0.000	0.000	0.000
213	A	244	ALA	0	-0.024	-0.048	50.368	0.126	0.126	0.000	0.000	0.000	0.000
214	A	245	VAL	0	-0.008	0.004	52.492	-0.092	-0.092	0.000	0.000	0.000	0.000
215	A	246	GLU	-1	-1.023	-1.014	54.030	6.001	6.001	0.000	0.000	0.000	0.000
216	A	247	ASP	-1	-0.910	-0.940	55.474	5.507	5.507	0.000	0.000	0.000	0.000
217	A	265	GLY	0	0.000	-0.011	52.445	0.001	0.001	0.000	0.000	0.000	0.000
218	A	266	GLU	-1	-0.863	-0.943	54.184	5.781	5.781	0.000	0.000	0.000	0.000
219	A	267	TYR	0	0.105	0.039	49.160	0.041	0.041	0.000	0.000	0.000	0.000
220	A	268	GLN	0	-0.056	-0.026	48.962	-0.094	-0.094	0.000	0.000	0.000	0.000
221	A	269	VAL	0	0.018	0.022	52.930	0.010	0.010	0.000	0.000	0.000	0.000
222	A	270	LYS	1	0.989	0.979	56.046	-5.301	-5.301	0.000	0.000	0.000	0.000
223	A	271	GLN	0	0.044	0.038	50.385	-0.099	-0.099	0.000	0.000	0.000	0.000
224	A	272	ALA	0	-0.012	-0.002	52.833	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	273	ALA	0	-0.018	-0.009	53.792	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	274	LEU	0	0.019	0.023	53.941	-0.056	-0.056	0.000	0.000	0.000	0.000
227	A	275	VAL	0	-0.018	-0.012	50.322	0.010	0.010	0.000	0.000	0.000	0.000
228	A	276	ALA	0	0.058	0.008	53.324	0.014	0.014	0.000	0.000	0.000	0.000
229	A	277	GLU	-1	-1.019	-0.987	55.205	5.375	5.375	0.000	0.000	0.000	0.000
230	A	278	HIS	0	0.008	-0.012	51.062	-0.126	-0.126	0.000	0.000	0.000	0.000
231	A	279	ILE	0	-0.007	-0.026	49.839	0.031	0.031	0.000	0.000	0.000	0.000
232	A	280	ALA	0	0.051	0.058	53.530	0.023	0.023	0.000	0.000	0.000	0.000
233	A	281	LYS	1	0.873	0.951	56.386	-5.631	-5.631	0.000	0.000	0.000	0.000
234	A	282	GLN	0	-0.118	-0.086	51.382	0.050	0.050	0.000	0.000	0.000	0.000
235	A	283	ASP	-1	-0.880	-0.926	51.874	5.738	5.738	0.000	0.000	0.000	0.000
236	A	284	ILE	0	0.029	0.008	45.727	0.056	0.056	0.000	0.000	0.000	0.000
237	A	285	VAL	0	-0.017	-0.006	45.610	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	286	ILE	0	0.003	0.010	40.145	0.090	0.090	0.000	0.000	0.000	0.000
239	A	287	THR	0	0.018	0.014	40.713	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	288	THR	0	-0.033	-0.032	36.917	0.205	0.205	0.000	0.000	0.000	0.000
241	A	289	ALA	0	0.007	0.014	36.558	0.243	0.243	0.000	0.000	0.000	0.000
242	A	290	LEU	0	0.003	0.021	31.683	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	291	ILE	0	-0.032	-0.026	33.966	0.181	0.181	0.000	0.000	0.000	0.000
244	A	292	PRO	0	0.027	0.025	29.211	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	293	GLY	0	0.025	0.004	30.808	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	294	ARG	1	0.865	0.924	31.458	-8.726	-8.726	0.000	0.000	0.000	0.000
247	A	295	PRO	0	0.037	0.019	35.164	0.083	0.083	0.000	0.000	0.000	0.000
248	A	296	ALA	0	-0.006	0.005	37.783	0.029	0.029	0.000	0.000	0.000	0.000
249	A	297	PRO	0	-0.026	-0.008	39.069	-0.180	-0.180	0.000	0.000	0.000	0.000
250	A	298	ARG	1	0.862	0.916	42.391	-7.090	-7.090	0.000	0.000	0.000	0.000
251	A	299	LEU	0	-0.086	-0.048	42.251	-0.069	-0.069	0.000	0.000	0.000	0.000
252	A	300	VAL	0	0.032	0.002	46.349	-0.131	-0.131	0.000	0.000	0.000	0.000
253	A	301	THR	0	0.064	0.031	48.368	0.085	0.085	0.000	0.000	0.000	0.000
254	A	302	ARG	1	0.952	0.973	49.951	-6.170	-6.170	0.000	0.000	0.000	0.000
255	A	303	GLU	-1	-0.900	-0.943	52.889	5.491	5.491	0.000	0.000	0.000	0.000
256	A	304	MET	0	-0.015	0.010	51.014	-0.074	-0.074	0.000	0.000	0.000	0.000
257	A	305	LEU	0	-0.035	-0.017	49.054	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	306	ASP	-1	-0.939	-0.967	53.096	5.378	5.378	0.000	0.000	0.000	0.000
259	A	307	SER	0	-0.061	-0.026	55.859	-0.100	-0.100	0.000	0.000	0.000	0.000
260	A	308	MET	0	-0.076	-0.031	50.701	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	309	LYS	1	0.949	0.978	56.072	-5.476	-5.476	0.000	0.000	0.000	0.000
262	A	310	PRO	0	0.060	0.044	55.812	0.105	0.105	0.000	0.000	0.000	0.000
263	A	311	GLY	0	-0.028	-0.025	54.062	-0.065	-0.065	0.000	0.000	0.000	0.000
264	A	312	SER	0	-0.059	-0.047	51.845	0.101	0.101	0.000	0.000	0.000	0.000
265	A	313	VAL	0	0.020	0.006	45.836	0.029	0.029	0.000	0.000	0.000	0.000
266	A	314	VAL	0	-0.033	-0.016	45.806	0.028	0.028	0.000	0.000	0.000	0.000
267	A	315	VAL	0	-0.001	-0.003	39.527	0.067	0.067	0.000	0.000	0.000	0.000
268	A	316	ASP	-1	-0.696	-0.854	40.317	7.655	7.655	0.000	0.000	0.000	0.000
269	A	317	LEU	0	-0.051	-0.032	35.045	0.177	0.177	0.000	0.000	0.000	0.000
270	A	318	ALA	0	-0.014	-0.015	35.251	0.301	0.301	0.000	0.000	0.000	0.000
271	A	319	VAL	0	0.020	0.011	36.540	0.020	0.020	0.000	0.000	0.000	0.000
272	A	320	GLU	-1	-0.881	-0.951	31.498	9.624	9.624	0.000	0.000	0.000	0.000
273	A	321	ARG	1	0.821	0.908	28.861	-9.923	-9.923	0.000	0.000	0.000	0.000
274	A	322	GLY	0	0.045	0.028	35.847	-0.101	-0.101	0.000	0.000	0.000	0.000
275	A	323	GLY	0	0.039	0.047	38.959	-0.236	-0.236	0.000	0.000	0.000	0.000
276	A	324	ASN	0	-0.082	-0.053	39.662	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	325	ILE	0	-0.002	-0.007	42.492	-0.217	-0.217	0.000	0.000	0.000	0.000
278	A	326	GLU	-1	-0.887	-0.959	44.690	6.295	6.295	0.000	0.000	0.000	0.000
279	A	327	GLY	0	-0.047	-0.031	46.876	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	328	ALA	0	-0.007	0.006	42.085	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	329	GLU	-1	-0.850	-0.921	42.242	6.850	6.850	0.000	0.000	0.000	0.000
282	A	330	ALA	0	0.018	-0.008	36.743	0.071	0.071	0.000	0.000	0.000	0.000
283	A	331	GLY	0	-0.053	-0.010	37.262	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	332	LYS	1	0.869	0.910	37.803	-7.023	-7.023	0.000	0.000	0.000	0.000
285	A	333	VAL	0	-0.027	0.001	41.480	0.050	0.050	0.000	0.000	0.000	0.000
286	A	334	THR	0	-0.061	-0.016	44.036	-0.116	-0.116	0.000	0.000	0.000	0.000
287	A	335	GLU	-1	-0.834	-0.929	47.215	5.963	5.963	0.000	0.000	0.000	0.000
288	A	336	VAL	0	-0.052	-0.037	50.551	-0.068	-0.068	0.000	0.000	0.000	0.000
289	A	337	GLY	0	0.049	0.029	53.153	0.007	0.007	0.000	0.000	0.000	0.000
290	A	338	GLY	0	0.003	0.006	55.214	-0.047	-0.047	0.000	0.000	0.000	0.000
291	A	339	VAL	0	0.003	0.027	50.110	0.040	0.040	0.000	0.000	0.000	0.000
292	A	340	ARG	1	0.837	0.916	47.003	-6.377	-6.377	0.000	0.000	0.000	0.000
293	A	341	ILE	0	-0.014	-0.009	44.527	0.060	0.060	0.000	0.000	0.000	0.000
294	A	342	VAL	0	0.001	0.001	40.218	0.077	0.077	0.000	0.000	0.000	0.000
295	A	343	GLY	0	0.031	0.015	39.500	0.077	0.077	0.000	0.000	0.000	0.000
296	A	344	HIS	0	-0.003	-0.004	35.711	0.210	0.210	0.000	0.000	0.000	0.000
297	A	345	LEU	0	0.036	0.019	32.405	0.050	0.050	0.000	0.000	0.000	0.000
298	A	346	ASN	0	-0.093	-0.045	26.778	0.125	0.125	0.000	0.000	0.000	0.000
299	A	347	VAL	0	0.069	0.032	30.370	0.081	0.081	0.000	0.000	0.000	0.000
300	A	348	ALA	0	0.010	0.003	27.783	-0.067	-0.067	0.000	0.000	0.000	0.000
301	A	349	GLY	0	0.010	0.006	27.404	0.155	0.155	0.000	0.000	0.000	0.000
302	A	350	ARG	1	0.792	0.857	28.317	-8.399	-8.399	0.000	0.000	0.000	0.000
303	A	351	ILE	0	-0.074	-0.031	29.713	-0.259	-0.259	0.000	0.000	0.000	0.000
304	A	352	ALA	0	0.054	0.031	25.697	0.285	0.285	0.000	0.000	0.000	0.000
305	A	353	ALA	0	0.058	0.039	24.913	0.442	0.442	0.000	0.000	0.000	0.000
306	A	354	SER	0	-0.004	-0.007	24.628	0.294	0.294	0.000	0.000	0.000	0.000
307	A	355	ALA	0	-0.011	-0.010	24.844	0.372	0.372	0.000	0.000	0.000	0.000
308	A	356	SER	0	0.046	0.035	20.687	0.543	0.543	0.000	0.000	0.000	0.000
309	A	357	LEU	0	-0.030	0.008	20.097	0.743	0.743	0.000	0.000	0.000	0.000
310	A	358	LEU	0	-0.030	-0.025	20.639	0.492	0.492	0.000	0.000	0.000	0.000
311	A	359	TYR	0	-0.028	-0.035	17.103	0.418	0.418	0.000	0.000	0.000	0.000
312	A	360	ALA	0	0.056	0.023	16.035	0.771	0.771	0.000	0.000	0.000	0.000
313	A	361	LYS	1	0.908	0.963	15.489	-15.485	-15.485	0.000	0.000	0.000	0.000
314	A	362	ASN	0	-0.018	-0.024	16.704	0.244	0.244	0.000	0.000	0.000	0.000
315	A	363	LEU	0	0.054	0.025	13.062	0.688	0.688	0.000	0.000	0.000	0.000
316	A	364	VAL	0	-0.011	0.003	10.622	1.244	1.244	0.000	0.000	0.000	0.000
317	A	365	THR	0	-0.062	-0.033	12.252	1.119	1.119	0.000	0.000	0.000	0.000
318	A	366	PHE	0	0.052	0.013	13.078	0.322	0.322	0.000	0.000	0.000	0.000
319	A	367	LEU	0	0.017	0.018	6.523	0.221	0.221	0.000	0.000	0.000	0.000
320	A	368	GLU	-1	-0.888	-0.950	9.537	24.773	24.773	0.000	0.000	0.000	0.000
321	A	369	THR	0	-0.098	-0.055	10.620	0.920	0.920	0.000	0.000	0.000	0.000
322	A	370	MET	0	0.030	0.024	8.875	-0.578	-0.578	0.000	0.000	0.000	0.000
323	A	371	VAL	0	0.012	0.024	5.539	4.587	4.587	0.000	0.000	0.000	0.000
324	A	372	SER	0	-0.017	-0.018	7.188	-5.555	-5.555	0.000	0.000	0.000	0.000
325	A	373	LYS	1	0.846	0.911	8.537	-25.962	-25.962	0.000	0.000	0.000	0.000
326	A	374	GLU	-1	-0.836	-0.884	11.198	25.831	25.831	0.000	0.000	0.000	0.000
327	A	375	THR	0	-0.035	-0.048	7.943	0.619	0.619	0.000	0.000	0.000	0.000
328	A	376	LYS	1	0.774	0.887	7.923	-25.996	-25.996	0.000	0.000	0.000	0.000
329	A	377	ALA	0	0.076	0.048	2.911	-0.751	1.735	0.270	-1.439	-1.317	0.015
330	A	378	LEU	0	-0.021	-0.006	2.495	-29.328	-22.720	2.356	-4.265	-4.699	0.055
331	A	379	ALA	0	-0.033	-0.018	4.145	-0.540	-0.133	0.004	-0.148	-0.263	0.001
332	A	380	LEU	0	-0.018	-0.007	7.108	-4.655	-4.655	0.000	0.000	0.000	0.000
333	A	381	ASN	0	0.041	0.021	8.968	-1.819	-1.819	0.000	0.000	0.000	0.000
334	A	382	MET	0	-0.011	-0.007	12.615	-0.501	-0.501	0.000	0.000	0.000	0.000
335	A	383	GLU	-1	-0.927	-0.963	15.286	14.604	14.604	0.000	0.000	0.000	0.000
336	A	384	ASP	-1	-0.902	-0.949	13.759	21.729	21.729	0.000	0.000	0.000	0.000
337	A	385	GLU	-1	-0.948	-0.986	17.046	14.631	14.631	0.000	0.000	0.000	0.000
338	A	386	LEU	0	-0.027	-0.024	16.492	-0.555	-0.555	0.000	0.000	0.000	0.000
339	A	387	VAL	0	0.032	0.020	13.286	-0.318	-0.318	0.000	0.000	0.000	0.000
340	A	388	LYS	1	0.920	0.965	16.122	-15.615	-15.615	0.000	0.000	0.000	0.000
341	A	389	ALA	0	-0.044	-0.010	19.290	-0.695	-0.695	0.000	0.000	0.000	0.000
342	A	390	THR	0	-0.024	-0.029	16.995	-0.119	-0.119	0.000	0.000	0.000	0.000
343	A	391	ALA	0	-0.018	-0.006	15.877	0.100	0.100	0.000	0.000	0.000	0.000
344	A	392	LEU	0	0.008	0.000	16.975	-0.942	-0.942	0.000	0.000	0.000	0.000
345	A	393	THR	0	-0.027	-0.021	16.267	-0.791	-0.791	0.000	0.000	0.000	0.000
346	A	394	HIS	0	-0.002	-0.050	11.632	0.908	0.908	0.000	0.000	0.000	0.000
347	A	395	GLY	0	0.015	0.030	14.342	-0.982	-0.982	0.000	0.000	0.000	0.000
348	A	396	GLY	0	-0.015	-0.001	15.881	-0.737	-0.737	0.000	0.000	0.000	0.000
349	A	397	ALA	0	-0.040	-0.012	18.414	-0.991	-0.991	0.000	0.000	0.000	0.000
350	A	398	VAL	0	0.055	0.021	19.162	0.863	0.863	0.000	0.000	0.000	0.000
351	A	399	VAL	0	-0.072	-0.022	18.133	-0.479	-0.479	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLU)