FMO DATABASE

FMODB ID: YNNN2

Calculation Name: 4B7L-A-Xray372

Preferred Name: Filamin-B

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4B7L

Chain ID: A

ChEMBL ID: CHEMBL4295677

UniProt ID: O75369

Base Structure: X-ray

Registration Date: 2023-09-27

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	328
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4543901.351896
FMO2-HF: Nuclear repulsion	4413967.189759
FMO2-HF: Total energy	-129934.162137
FMO2-MP2: Total energy	-130315.324664

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:13:PRO)

Summations of interaction energy for fragment #1(A:13:PRO)

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.
-22.607	-15.559	1.237	-3.159	-5.126	0.012

Interaction energy analysis for fragmet #1(A:13:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.014

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	15	LYS	1	0.913	0.956	3.011	-9.204	-5.738	0.190	-1.713	-1.944	0.014
4	A	16	LYS	1	0.902	0.952	2.715	-4.646	-2.963	0.514	-0.693	-1.504	0.003
5	A	17	ILE	0	0.069	0.033	4.131	-0.952	-0.525	0.001	-0.107	-0.321	0.000
6	A	18	GLN	0	-0.017	-0.004	6.097	0.006	0.006	0.000	0.000	0.000	0.000
7	A	19	GLN	0	-0.010	-0.005	7.609	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	20	ASN	0	-0.040	-0.008	8.499	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	21	THR	0	0.047	0.018	9.970	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	22	PHE	0	-0.025	-0.027	11.916	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	23	THR	0	-0.009	-0.014	12.683	-0.071	-0.071	0.000	0.000	0.000	0.000
12	A	24	ARG	1	0.746	0.838	10.994	-0.140	-0.140	0.000	0.000	0.000	0.000
13	A	25	TRP	0	0.057	0.019	16.091	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	26	CYS	0	-0.052	-0.030	17.368	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	27	ASN	0	0.008	0.003	18.037	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	28	GLU	-1	-0.780	-0.865	20.447	0.077	0.077	0.000	0.000	0.000	0.000
17	A	29	HIS	0	0.026	0.025	22.003	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.027	-0.016	21.987	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.839	0.911	23.814	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	32	SER	0	-0.034	-0.017	26.489	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	33	VAL	0	-0.015	-0.012	28.617	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	34	ASN	0	-0.045	-0.020	29.203	0.002	0.002	0.000	0.000	0.000	0.000
23	A	35	LYS	1	0.896	0.958	25.849	-0.129	-0.129	0.000	0.000	0.000	0.000
24	A	36	ARG	1	0.977	0.976	18.380	-0.152	-0.152	0.000	0.000	0.000	0.000
25	A	37	ILE	0	-0.035	-0.020	16.976	0.000	0.000	0.000	0.000	0.000	0.000
26	A	38	GLY	0	-0.040	-0.019	18.151	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	39	ASN	0	0.032	-0.005	13.635	0.093	0.093	0.000	0.000	0.000	0.000
28	A	40	LEU	0	0.003	0.004	12.868	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	41	GLN	0	-0.051	-0.025	12.236	0.078	0.078	0.000	0.000	0.000	0.000
30	A	42	THR	0	0.043	0.005	14.872	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	43	ASP	-1	-0.818	-0.886	18.199	0.251	0.251	0.000	0.000	0.000	0.000
32	A	44	LEU	0	-0.002	-0.008	17.782	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.001	0.015	20.742	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.819	-0.914	22.389	0.200	0.200	0.000	0.000	0.000	0.000
35	A	47	GLY	0	0.051	0.007	24.745	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	48	LEU	0	-0.027	-0.003	26.280	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.846	0.899	22.357	-0.223	-0.223	0.000	0.000	0.000	0.000
38	A	50	LEU	0	0.023	0.018	21.951	0.002	0.002	0.000	0.000	0.000	0.000
39	A	51	ILE	0	0.018	0.005	24.349	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	52	ALA	0	-0.006	0.000	27.074	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.011	-0.007	21.303	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	54	LEU	0	0.016	0.002	25.185	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	55	GLU	-1	-0.792	-0.854	27.465	0.120	0.120	0.000	0.000	0.000	0.000
44	A	56	VAL	0	-0.035	-0.004	27.682	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.037	-0.013	23.638	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	58	SER	0	-0.062	-0.050	28.197	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	59	GLN	0	-0.066	-0.037	31.197	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	60	LYS	1	0.815	0.903	33.374	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	61	ARG	1	0.848	0.908	33.854	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	62	MET	0	-0.024	-0.009	30.126	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	63	TYR	0	-0.016	-0.031	35.240	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.837	0.915	36.185	-0.130	-0.130	0.000	0.000	0.000	0.000
53	A	65	LYS	1	0.906	0.945	36.582	-0.095	-0.095	0.000	0.000	0.000	0.000
54	A	66	TYR	0	0.053	0.029	32.549	0.004	0.004	0.000	0.000	0.000	0.000
55	A	67	HIS	0	0.000	-0.008	33.151	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	68	GLN	0	-0.006	-0.020	32.989	0.007	0.007	0.000	0.000	0.000	0.000
57	A	69	ARG	1	0.933	0.959	33.051	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	70	PRO	0	-0.008	0.005	29.575	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	71	THR	0	0.031	-0.011	30.521	0.007	0.007	0.000	0.000	0.000	0.000
60	A	72	PHE	0	0.051	0.018	30.632	0.003	0.003	0.000	0.000	0.000	0.000
61	A	73	ARG	1	0.881	0.900	25.159	-0.232	-0.232	0.000	0.000	0.000	0.000
62	A	74	GLN	0	-0.017	-0.017	29.181	0.014	0.014	0.000	0.000	0.000	0.000
63	A	75	MET	0	0.015	0.047	32.110	0.002	0.002	0.000	0.000	0.000	0.000
64	A	76	GLN	0	-0.026	-0.007	26.362	0.013	0.013	0.000	0.000	0.000	0.000
65	A	77	LEU	0	0.008	0.003	26.777	0.012	0.012	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.820	-0.866	28.982	0.141	0.141	0.000	0.000	0.000	0.000
67	A	79	ASN	0	-0.013	-0.012	29.291	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	80	VAL	0	0.008	0.000	24.749	0.001	0.001	0.000	0.000	0.000	0.000
69	A	81	SER	0	-0.036	-0.037	27.564	0.006	0.006	0.000	0.000	0.000	0.000
70	A	82	VAL	0	-0.020	0.001	30.255	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	83	ALA	0	-0.010	0.002	26.979	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	84	LEU	0	-0.007	-0.017	24.308	0.004	0.004	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.790	-0.855	28.169	0.132	0.132	0.000	0.000	0.000	0.000
74	A	86	PHE	0	0.002	-0.016	29.880	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	87	LEU	0	0.009	-0.009	24.972	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.913	-0.950	29.139	0.201	0.201	0.000	0.000	0.000	0.000
77	A	89	ARG	1	0.832	0.923	31.119	-0.154	-0.154	0.000	0.000	0.000	0.000
78	A	90	GLU	-1	-0.826	-0.883	30.547	0.131	0.131	0.000	0.000	0.000	0.000
79	A	91	SER	0	-0.064	-0.019	31.503	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	92	ILE	0	-0.042	-0.011	25.139	0.005	0.005	0.000	0.000	0.000	0.000
81	A	93	LYS	1	0.955	0.967	26.365	-0.169	-0.169	0.000	0.000	0.000	0.000
82	A	94	LEU	0	0.056	0.029	22.905	0.026	0.026	0.000	0.000	0.000	0.000
83	A	95	VAL	0	-0.013	-0.009	18.993	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	96	SER	0	-0.054	-0.028	19.440	0.051	0.051	0.000	0.000	0.000	0.000
85	A	97	ILE	0	0.009	-0.004	18.889	0.042	0.042	0.000	0.000	0.000	0.000
86	A	98	ASP	-1	-0.769	-0.858	22.444	0.280	0.280	0.000	0.000	0.000	0.000
87	A	99	SER	0	0.066	0.011	23.421	0.026	0.026	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.892	0.927	23.507	-0.275	-0.275	0.000	0.000	0.000	0.000
89	A	101	ALA	0	-0.020	0.008	19.447	0.023	0.023	0.000	0.000	0.000	0.000
90	A	102	ILE	0	-0.005	-0.005	19.075	0.048	0.048	0.000	0.000	0.000	0.000
91	A	103	VAL	0	-0.002	-0.002	20.318	0.011	0.011	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.818	-0.887	21.008	0.273	0.273	0.000	0.000	0.000	0.000
93	A	105	GLY	0	0.027	0.028	17.419	0.015	0.015	0.000	0.000	0.000	0.000
94	A	106	ASN	0	-0.011	-0.023	15.258	0.159	0.159	0.000	0.000	0.000	0.000
95	A	107	LEU	0	0.064	0.024	8.825	0.022	0.022	0.000	0.000	0.000	0.000
96	A	108	LYS	1	0.935	0.966	10.865	-0.677	-0.677	0.000	0.000	0.000	0.000
97	A	109	LEU	0	-0.015	-0.003	12.101	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	110	ILE	0	0.020	0.026	14.745	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.020	-0.005	8.950	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	112	GLY	0	0.008	0.007	13.398	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	113	LEU	0	0.014	0.019	15.666	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	114	VAL	0	0.042	0.011	15.660	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	115	TRP	0	0.007	0.001	14.880	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	116	THR	0	-0.034	-0.030	16.882	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.003	0.010	20.155	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	118	ILE	0	-0.013	0.003	16.234	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.026	-0.018	19.808	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	120	HIS	0	0.022	0.002	21.303	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	121	TYR	0	0.073	0.015	24.205	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	122	SER	0	0.026	0.021	21.769	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	123	ILE	0	-0.047	-0.026	19.387	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	124	SER	0	-0.049	-0.022	24.133	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	125	MET	0	-0.037	-0.004	26.682	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	126	PRO	0	-0.027	0.012	27.048	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	127	VAL	0	0.044	0.038	30.098	0.000	0.000	0.000	0.000	0.000	0.000
116	A	128	TRP	0	-0.032	-0.030	24.887	0.000	0.000	0.000	0.000	0.000	0.000
117	A	129	GLU	-1	-0.885	-0.927	32.058	0.033	0.033	0.000	0.000	0.000	0.000
118	A	137	LYS	1	1.047	1.017	32.502	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	138	LYS	1	0.941	0.978	31.349	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	139	GLN	0	-0.019	-0.017	28.024	0.000	0.000	0.000	0.000	0.000	0.000
121	A	140	THR	0	0.011	-0.006	23.791	0.011	0.011	0.000	0.000	0.000	0.000
122	A	141	PRO	0	0.064	0.012	22.975	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	142	LYS	1	0.899	0.935	16.009	-0.178	-0.178	0.000	0.000	0.000	0.000
124	A	143	GLN	0	0.073	0.045	21.769	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	144	ARG	1	0.814	0.908	24.504	-0.115	-0.115	0.000	0.000	0.000	0.000
126	A	145	LEU	0	0.005	0.005	20.154	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	146	LEU	0	-0.016	-0.002	20.311	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	147	GLY	0	0.004	0.001	23.186	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	148	TRP	0	-0.005	-0.010	25.697	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	149	ILE	0	0.023	-0.002	21.821	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	150	GLN	0	0.011	0.008	25.063	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	151	ASN	0	-0.057	-0.024	26.434	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.916	0.977	27.197	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	153	ILE	0	-0.015	0.005	23.403	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	154	PRO	0	0.014	0.011	27.446	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	155	TYR	0	-0.004	-0.005	29.463	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	LEU	0	0.017	0.010	23.283	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	157	PRO	0	0.012	0.025	23.674	0.012	0.012	0.000	0.000	0.000	0.000
139	A	158	ILE	0	-0.021	-0.012	20.696	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	159	THR	0	-0.006	-0.016	20.980	0.015	0.015	0.000	0.000	0.000	0.000
141	A	160	ASN	0	-0.005	0.002	16.152	0.000	0.000	0.000	0.000	0.000	0.000
142	A	161	PHE	0	0.004	-0.013	15.113	0.006	0.006	0.000	0.000	0.000	0.000
143	A	162	ASN	0	0.047	0.007	11.077	0.003	0.003	0.000	0.000	0.000	0.000
144	A	163	GLN	0	0.036	0.013	12.588	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	164	ASN	0	-0.025	-0.021	14.208	0.009	0.009	0.000	0.000	0.000	0.000
146	A	165	TRP	0	-0.012	-0.027	14.589	0.026	0.026	0.000	0.000	0.000	0.000
147	A	166	GLN	0	0.021	0.029	12.089	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.789	-0.908	14.488	-0.236	-0.236	0.000	0.000	0.000	0.000
149	A	168	GLY	0	0.018	0.007	17.326	0.016	0.016	0.000	0.000	0.000	0.000
150	A	169	LYS	1	0.802	0.889	18.645	0.171	0.171	0.000	0.000	0.000	0.000
151	A	170	ALA	0	0.009	0.017	19.691	0.020	0.020	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.022	-0.017	16.812	0.022	0.022	0.000	0.000	0.000	0.000
153	A	172	GLY	0	0.087	0.035	21.283	0.016	0.016	0.000	0.000	0.000	0.000
154	A	173	ALA	0	-0.024	-0.011	24.427	0.012	0.012	0.000	0.000	0.000	0.000
155	A	174	LEU	0	-0.041	-0.021	22.389	0.013	0.013	0.000	0.000	0.000	0.000
156	A	175	VAL	0	0.022	0.003	24.004	0.013	0.013	0.000	0.000	0.000	0.000
157	A	176	ASP	-1	-0.786	-0.891	26.665	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	177	SER	0	-0.052	-0.028	28.902	0.008	0.008	0.000	0.000	0.000	0.000
159	A	178	CYS	0	-0.128	-0.065	27.942	0.010	0.010	0.000	0.000	0.000	0.000
160	A	179	ALA	0	-0.021	-0.016	30.705	0.006	0.006	0.000	0.000	0.000	0.000
161	A	180	PRO	0	0.023	0.026	32.705	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	181	GLY	0	-0.039	-0.044	33.215	0.004	0.004	0.000	0.000	0.000	0.000
163	A	182	LEU	0	-0.031	0.001	29.343	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	183	CYS	0	-0.046	-0.017	27.084	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	184	PRO	0	0.022	0.026	29.396	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	185	ASP	-1	-0.910	-0.968	31.258	-0.071	-0.071	0.000	0.000	0.000	0.000
167	A	186	TRP	0	0.042	0.022	25.923	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	187	GLU	-1	-0.928	-0.974	26.718	-0.087	-0.087	0.000	0.000	0.000	0.000
169	A	188	SER	0	-0.010	-0.009	28.680	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	189	TRP	0	-0.027	0.007	22.917	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	190	ASP	-1	-0.744	-0.866	24.513	-0.202	-0.202	0.000	0.000	0.000	0.000
172	A	191	PRO	0	0.023	0.017	21.595	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	192	GLN	0	-0.082	-0.044	19.910	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	193	LYS	1	0.856	0.929	19.986	0.171	0.171	0.000	0.000	0.000	0.000
175	A	194	PRO	0	0.056	0.041	15.563	0.021	0.021	0.000	0.000	0.000	0.000
176	A	195	VAL	0	-0.011	-0.019	14.467	0.017	0.017	0.000	0.000	0.000	0.000
177	A	196	ASP	-1	-0.880	-0.946	17.025	-0.198	-0.198	0.000	0.000	0.000	0.000
178	A	197	ASN	0	-0.054	-0.032	19.984	0.036	0.036	0.000	0.000	0.000	0.000
179	A	198	ALA	0	0.018	-0.002	16.929	0.024	0.024	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.847	0.899	16.982	0.232	0.232	0.000	0.000	0.000	0.000
181	A	200	GLU	-1	-0.911	-0.940	20.089	-0.066	-0.066	0.000	0.000	0.000	0.000
182	A	201	ALA	0	0.030	-0.001	21.539	0.018	0.018	0.000	0.000	0.000	0.000
183	A	202	MET	0	-0.096	-0.044	15.658	0.004	0.004	0.000	0.000	0.000	0.000
184	A	203	GLN	0	0.006	0.003	21.386	0.014	0.014	0.000	0.000	0.000	0.000
185	A	204	GLN	0	0.045	0.025	23.523	0.019	0.019	0.000	0.000	0.000	0.000
186	A	205	ALA	0	-0.010	-0.018	23.460	0.012	0.012	0.000	0.000	0.000	0.000
187	A	206	ASP	-1	-0.850	-0.915	22.293	0.024	0.024	0.000	0.000	0.000	0.000
188	A	207	ASP	-1	-0.823	-0.903	24.860	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	208	TRP	0	-0.030	-0.014	28.208	0.011	0.011	0.000	0.000	0.000	0.000
190	A	209	LEU	0	-0.009	-0.005	27.176	0.004	0.004	0.000	0.000	0.000	0.000
191	A	210	GLY	0	-0.056	-0.019	27.615	0.008	0.008	0.000	0.000	0.000	0.000
192	A	211	VAL	0	-0.048	-0.021	21.757	0.015	0.015	0.000	0.000	0.000	0.000
193	A	212	PRO	0	0.061	0.050	20.968	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	213	GLN	0	-0.037	-0.033	17.564	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	214	VAL	0	-0.060	-0.037	16.125	0.007	0.007	0.000	0.000	0.000	0.000
196	A	215	ILE	0	-0.035	-0.004	10.569	0.065	0.065	0.000	0.000	0.000	0.000
197	A	216	THR	0	0.003	-0.021	12.228	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	217	PRO	0	0.069	0.019	13.019	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.761	-0.867	11.415	-0.302	-0.302	0.000	0.000	0.000	0.000
200	A	219	GLU	-1	-0.781	-0.846	8.033	-0.126	-0.126	0.000	0.000	0.000	0.000
201	A	220	ILE	0	-0.029	-0.027	9.085	-0.119	-0.119	0.000	0.000	0.000	0.000
202	A	221	ILE	0	-0.016	0.007	11.297	0.007	0.007	0.000	0.000	0.000	0.000
203	A	222	HIS	0	-0.038	-0.006	3.882	-0.167	-0.069	0.000	-0.023	-0.075	0.000
204	A	223	PRO	0	0.050	0.020	6.462	0.094	0.094	0.000	0.000	0.000	0.000
205	A	224	ASP	-1	-0.941	-0.970	2.570	-5.520	-4.129	0.533	-0.604	-1.319	-0.005
206	A	225	VAL	0	-0.063	-0.020	4.496	0.387	0.370	-0.001	-0.019	0.037	0.000
207	A	226	ASP	-1	-0.733	-0.826	6.738	0.971	0.971	0.000	0.000	0.000	0.000
208	A	227	GLU	-1	-0.799	-0.904	8.532	0.112	0.112	0.000	0.000	0.000	0.000
209	A	228	HIS	1	0.845	0.925	11.766	-0.610	-0.610	0.000	0.000	0.000	0.000
210	A	229	SER	0	0.041	-0.010	8.899	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	230	VAL	0	0.030	0.026	11.473	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	231	MET	0	-0.067	-0.028	13.907	0.003	0.003	0.000	0.000	0.000	0.000
213	A	232	THR	0	-0.031	-0.033	14.769	0.004	0.004	0.000	0.000	0.000	0.000
214	A	233	TYR	0	0.034	0.027	15.962	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	234	LEU	0	0.053	0.017	17.662	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	235	SER	0	-0.091	-0.033	19.850	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	236	GLN	0	-0.012	-0.021	20.087	0.017	0.017	0.000	0.000	0.000	0.000
218	A	237	PHE	0	0.060	0.025	21.347	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	238	PRO	0	-0.071	-0.030	25.113	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	239	LYS	1	0.791	0.887	25.087	-0.108	-0.108	0.000	0.000	0.000	0.000
221	A	240	ALA	0	-0.014	0.014	27.228	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	241	LYS	1	0.948	0.971	29.049	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	242	LEU	0	0.020	0.015	31.754	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	243	LYS	1	0.766	0.885	28.759	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	244	PRO	0	0.016	-0.013	34.734	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	245	GLY	0	-0.003	0.000	37.391	0.000	0.000	0.000	0.000	0.000	0.000
227	A	246	ALA	0	0.015	0.024	34.208	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	247	PRO	0	-0.025	-0.005	33.838	0.000	0.000	0.000	0.000	0.000	0.000
229	A	248	LEU	0	-0.040	-0.007	34.374	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	249	LYS	1	0.873	0.931	35.769	0.039	0.039	0.000	0.000	0.000	0.000
231	A	250	PRO	0	0.026	0.015	36.167	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	251	LYS	1	0.964	0.996	33.485	0.065	0.065	0.000	0.000	0.000	0.000
233	A	252	LEU	0	-0.028	0.008	37.174	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	ASN	0	0.006	-0.023	40.199	0.005	0.005	0.000	0.000	0.000	0.000
235	A	254	PRO	0	0.116	0.049	42.985	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	LYS	1	0.847	0.920	46.141	0.015	0.015	0.000	0.000	0.000	0.000
237	A	256	LYS	1	0.904	0.954	43.422	0.029	0.029	0.000	0.000	0.000	0.000
238	A	257	ALA	0	0.031	0.033	47.082	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.832	0.898	49.592	0.027	0.027	0.000	0.000	0.000	0.000
240	A	259	ALA	0	0.037	0.031	53.171	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	TYR	0	-0.035	-0.026	55.432	0.000	0.000	0.000	0.000	0.000	0.000
242	A	261	GLY	0	0.067	0.038	59.750	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	ARG	1	1.010	0.998	63.172	0.015	0.015	0.000	0.000	0.000	0.000
244	A	263	GLY	0	0.010	0.031	64.868	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	ILE	0	-0.043	-0.012	60.210	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	GLU	-1	-0.911	-0.959	63.612	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	266	PRO	0	0.016	0.008	65.658	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	THR	0	0.014	0.006	68.019	0.001	0.001	0.000	0.000	0.000	0.000
249	A	268	GLY	0	0.016	0.004	70.622	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	269	ASN	0	-0.054	-0.044	67.870	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	270	MET	0	0.024	0.017	71.906	0.000	0.000	0.000	0.000	0.000	0.000
252	A	271	VAL	0	0.012	-0.001	74.202	0.000	0.000	0.000	0.000	0.000	0.000
253	A	272	LYS	1	0.844	0.905	74.867	0.009	0.009	0.000	0.000	0.000	0.000
254	A	273	GLN	0	-0.039	-0.013	74.210	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	PRO	0	-0.015	-0.009	69.518	0.000	0.000	0.000	0.000	0.000	0.000
256	A	275	ALA	0	0.001	0.016	67.615	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	LYS	1	0.839	0.899	64.566	0.018	0.018	0.000	0.000	0.000	0.000
258	A	277	PHE	0	-0.074	-0.032	58.278	0.001	0.001	0.000	0.000	0.000	0.000
259	A	278	THR	0	0.024	0.020	56.509	0.000	0.000	0.000	0.000	0.000	0.000
260	A	279	VAL	0	0.007	-0.003	52.690	0.001	0.001	0.000	0.000	0.000	0.000
261	A	280	ASP	-1	-0.841	-0.913	50.506	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	281	THR	0	0.060	0.006	47.642	0.001	0.001	0.000	0.000	0.000	0.000
263	A	282	ILE	0	-0.007	0.007	46.052	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	283	SER	0	-0.041	-0.023	43.869	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	284	ALA	0	-0.054	-0.018	43.426	0.000	0.000	0.000	0.000	0.000	0.000
266	A	285	GLY	0	0.046	0.032	41.217	0.001	0.001	0.000	0.000	0.000	0.000
267	A	286	GLN	0	-0.019	-0.014	38.471	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	287	GLY	0	-0.003	-0.022	42.006	0.002	0.002	0.000	0.000	0.000	0.000
269	A	288	ASP	-1	-0.866	-0.919	44.999	-0.030	-0.030	0.000	0.000	0.000	0.000
270	A	289	VAL	0	-0.049	-0.030	48.650	0.002	0.002	0.000	0.000	0.000	0.000
271	A	290	MET	0	0.010	0.013	51.813	0.000	0.000	0.000	0.000	0.000	0.000
272	A	291	VAL	0	0.003	-0.005	54.337	0.001	0.001	0.000	0.000	0.000	0.000
273	A	292	PHE	0	0.012	0.018	56.575	0.000	0.000	0.000	0.000	0.000	0.000
274	A	293	VAL	0	-0.037	-0.030	60.407	0.000	0.000	0.000	0.000	0.000	0.000
275	A	294	GLU	-1	-0.855	-0.901	63.665	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	295	ASP	-1	-0.778	-0.888	65.539	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	296	PRO	0	-0.036	-0.032	69.256	0.000	0.000	0.000	0.000	0.000	0.000
278	A	297	GLU	-1	-0.942	-0.963	71.630	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	298	GLY	0	-0.035	-0.004	68.057	0.001	0.001	0.000	0.000	0.000	0.000
280	A	299	ASN	0	-0.098	-0.055	66.991	0.000	0.000	0.000	0.000	0.000	0.000
281	A	300	LYS	1	0.851	0.911	61.390	0.006	0.006	0.000	0.000	0.000	0.000
282	A	301	GLU	-1	-0.815	-0.889	64.521	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	302	GLU	-1	-0.957	-0.978	57.245	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	303	ALA	0	-0.053	-0.027	60.837	0.000	0.000	0.000	0.000	0.000	0.000
285	A	304	GLN	0	0.021	0.014	60.192	0.000	0.000	0.000	0.000	0.000	0.000
286	A	305	VAL	0	-0.006	-0.013	54.957	0.000	0.000	0.000	0.000	0.000	0.000
287	A	306	THR	0	-0.007	-0.009	57.118	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	307	PRO	0	0.014	0.019	52.901	0.000	0.000	0.000	0.000	0.000	0.000
289	A	308	ASP	-1	-0.789	-0.837	54.920	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	309	SER	0	-0.087	-0.051	52.896	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	310	ASP	-1	-0.829	-0.925	50.574	-0.040	-0.040	0.000	0.000	0.000	0.000
292	A	311	LYS	1	0.874	0.928	46.502	0.050	0.050	0.000	0.000	0.000	0.000
293	A	312	ASN	0	-0.030	-0.010	48.075	0.001	0.001	0.000	0.000	0.000	0.000
294	A	313	LYS	1	0.966	0.998	48.863	0.038	0.038	0.000	0.000	0.000	0.000
295	A	314	THR	0	-0.081	-0.074	49.827	0.000	0.000	0.000	0.000	0.000	0.000
296	A	315	TYR	0	0.042	0.014	48.838	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	316	SER	0	0.011	-0.021	55.378	0.001	0.001	0.000	0.000	0.000	0.000
298	A	317	VAL	0	-0.041	-0.023	57.920	0.000	0.000	0.000	0.000	0.000	0.000
299	A	318	GLU	-1	-0.802	-0.899	60.531	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	319	TYR	0	-0.001	-0.020	64.102	0.000	0.000	0.000	0.000	0.000	0.000
301	A	320	LEU	0	0.015	0.011	66.272	0.000	0.000	0.000	0.000	0.000	0.000
302	A	321	PRO	0	0.020	0.037	69.468	0.001	0.001	0.000	0.000	0.000	0.000
303	A	322	LYS	1	0.881	0.920	69.658	0.011	0.011	0.000	0.000	0.000	0.000
304	A	323	VAL	0	0.036	0.019	73.662	0.000	0.000	0.000	0.000	0.000	0.000
305	A	324	THR	0	0.017	0.003	74.503	0.000	0.000	0.000	0.000	0.000	0.000
306	A	325	GLY	0	0.048	0.019	74.343	0.000	0.000	0.000	0.000	0.000	0.000
307	A	326	LEU	0	-0.043	-0.014	67.449	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	327	HIS	0	-0.027	-0.015	67.364	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	LYS	1	0.893	0.941	62.972	0.006	0.006	0.000	0.000	0.000	0.000
310	A	329	VAL	0	0.006	0.010	60.325	0.000	0.000	0.000	0.000	0.000	0.000
311	A	330	THR	0	0.005	0.004	56.167	0.000	0.000	0.000	0.000	0.000	0.000
312	A	331	VAL	0	0.003	-0.005	54.028	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	332	LEU	0	-0.032	-0.020	51.470	0.000	0.000	0.000	0.000	0.000	0.000
314	A	333	PHE	0	0.025	0.001	44.406	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	334	ALA	0	0.010	-0.001	44.442	0.001	0.001	0.000	0.000	0.000	0.000
316	A	335	GLY	0	0.020	0.017	46.310	0.001	0.001	0.000	0.000	0.000	0.000
317	A	336	GLN	0	-0.057	-0.029	45.872	0.003	0.003	0.000	0.000	0.000	0.000
318	A	337	HIS	0	0.083	0.069	49.044	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	338	ILE	0	0.028	0.034	50.148	0.000	0.000	0.000	0.000	0.000	0.000
320	A	339	SER	0	-0.050	-0.037	51.198	0.002	0.002	0.000	0.000	0.000	0.000
321	A	340	LYS	1	0.882	0.928	52.468	0.015	0.015	0.000	0.000	0.000	0.000
322	A	341	SER	0	0.020	0.055	54.543	0.000	0.000	0.000	0.000	0.000	0.000
323	A	342	PRO	0	-0.043	-0.032	55.853	0.001	0.001	0.000	0.000	0.000	0.000
324	A	343	PHE	0	0.015	-0.015	56.483	0.000	0.000	0.000	0.000	0.000	0.000
325	A	344	GLU	-1	-0.910	-0.953	61.456	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.032	-0.018	64.952	0.000	0.000	0.000	0.000	0.000	0.000
327	A	346	SER	0	0.005	0.005	67.578	0.001	0.001	0.000	0.000	0.000	0.000
328	A	347	VAL	0	-0.060	-0.017	71.165	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:PRO)