FMO DATABASE

FMODB ID: VKKK1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4550579.109383
FMO2-HF: Nuclear repulsion	4420644.516092
FMO2-HF: Total energy	-129934.593291
FMO2-MP2: Total energy	-130315.887055

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.
-20.283	-13.677	1.428	-3.129	-4.902	-0.006

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 : 0.053 / q_NPA : 0.026

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	0.909	0.959	3.492	-7.235	-4.838	0.028	-1.136	-1.289	0.006
4	A	16	LYS	1	0.875	0.935	3.154	-3.113	-2.057	0.145	-0.308	-0.893	0.000
5	A	17	ILE	0	0.062	0.035	4.430	-0.725	-0.339	-0.001	-0.100	-0.285	0.000
6	A	18	GLN	0	-0.044	-0.025	6.391	0.078	0.078	0.000	0.000	0.000	0.000
7	A	19	GLN	0	-0.005	-0.005	7.876	-0.207	-0.207	0.000	0.000	0.000	0.000
8	A	20	ASN	0	-0.036	-0.002	8.487	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	21	THR	0	0.051	0.025	10.293	-0.096	-0.096	0.000	0.000	0.000	0.000
10	A	22	PHE	0	-0.032	-0.026	12.139	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	23	THR	0	0.001	-0.011	12.677	-0.052	-0.052	0.000	0.000	0.000	0.000
12	A	24	ARG	1	0.738	0.841	11.401	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	25	TRP	0	0.066	0.020	16.316	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	26	CYS	0	-0.048	-0.028	17.521	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	27	ASN	0	-0.004	-0.006	17.831	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	28	GLU	-1	-0.784	-0.868	20.424	0.059	0.059	0.000	0.000	0.000	0.000
17	A	29	HIS	0	0.036	0.028	22.076	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.029	-0.014	22.121	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.837	0.903	23.835	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	32	SER	0	-0.042	-0.029	26.586	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	33	VAL	0	-0.019	-0.011	28.599	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	34	ASN	0	-0.042	-0.018	29.255	0.002	0.002	0.000	0.000	0.000	0.000
23	A	35	LYS	1	0.890	0.954	26.299	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	36	ARG	1	0.957	0.971	18.443	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	37	ILE	0	-0.022	-0.002	17.342	0.002	0.002	0.000	0.000	0.000	0.000
26	A	38	GLY	0	-0.026	-0.016	18.051	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	39	ASN	0	0.028	-0.009	14.237	0.069	0.069	0.000	0.000	0.000	0.000
28	A	40	LEU	0	0.010	0.004	13.235	0.000	0.000	0.000	0.000	0.000	0.000
29	A	41	GLN	0	-0.082	-0.034	12.680	0.053	0.053	0.000	0.000	0.000	0.000
30	A	42	THR	0	0.048	0.009	15.295	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	43	ASP	-1	-0.821	-0.881	18.706	0.212	0.212	0.000	0.000	0.000	0.000
32	A	44	LEU	0	0.019	-0.004	18.508	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.002	0.006	21.151	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.795	-0.886	22.935	0.172	0.172	0.000	0.000	0.000	0.000
35	A	47	GLY	0	0.052	0.012	25.173	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	48	LEU	0	-0.047	-0.009	26.674	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.819	0.870	22.699	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	50	LEU	0	0.016	0.016	22.367	0.003	0.003	0.000	0.000	0.000	0.000
39	A	51	ILE	0	0.016	0.002	24.884	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	52	ALA	0	0.003	0.003	27.728	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.008	-0.001	21.663	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	54	LEU	0	0.017	0.009	25.714	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	55	GLU	-1	-0.816	-0.868	27.958	0.106	0.106	0.000	0.000	0.000	0.000
44	A	56	VAL	0	-0.010	0.001	27.690	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.038	-0.018	23.732	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	58	SER	0	-0.062	-0.051	28.195	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	59	GLN	0	-0.060	-0.033	31.394	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	60	LYS	1	0.806	0.904	33.732	-0.126	-0.126	0.000	0.000	0.000	0.000
49	A	61	ARG	1	0.856	0.902	34.557	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	62	MET	0	-0.033	-0.008	30.732	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	63	TYR	0	0.000	-0.019	35.784	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.849	0.925	36.481	-0.121	-0.121	0.000	0.000	0.000	0.000
53	A	65	LYS	1	0.861	0.916	37.763	-0.094	-0.094	0.000	0.000	0.000	0.000
54	A	66	TYR	0	0.054	0.031	32.618	0.004	0.004	0.000	0.000	0.000	0.000
55	A	67	HIS	0	0.015	0.006	33.525	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	68	GLN	0	0.000	-0.021	33.272	0.006	0.006	0.000	0.000	0.000	0.000
57	A	69	ARG	1	0.941	0.967	33.337	-0.079	-0.079	0.000	0.000	0.000	0.000
58	A	70	PRO	0	0.014	0.012	29.728	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	71	THR	0	0.034	0.001	30.576	0.010	0.010	0.000	0.000	0.000	0.000
60	A	72	PHE	0	0.043	0.015	30.826	0.002	0.002	0.000	0.000	0.000	0.000
61	A	73	ARG	1	0.883	0.893	25.439	-0.211	-0.211	0.000	0.000	0.000	0.000
62	A	74	GLN	0	-0.022	-0.005	29.473	0.014	0.014	0.000	0.000	0.000	0.000
63	A	75	MET	0	0.002	0.027	32.198	0.004	0.004	0.000	0.000	0.000	0.000
64	A	76	GLN	0	-0.047	-0.016	27.065	0.013	0.013	0.000	0.000	0.000	0.000
65	A	77	LEU	0	0.031	0.014	26.844	0.011	0.011	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.822	-0.867	29.090	0.129	0.129	0.000	0.000	0.000	0.000
67	A	79	ASN	0	-0.027	-0.028	29.601	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	80	VAL	0	0.001	-0.001	24.877	0.002	0.002	0.000	0.000	0.000	0.000
69	A	81	SER	0	-0.019	-0.035	27.665	0.009	0.009	0.000	0.000	0.000	0.000
70	A	82	VAL	0	-0.044	-0.012	30.267	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	83	ALA	0	-0.012	-0.004	27.134	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	84	LEU	0	-0.008	-0.006	24.581	0.006	0.006	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.752	-0.840	28.427	0.123	0.123	0.000	0.000	0.000	0.000
74	A	86	PHE	0	0.009	-0.007	30.126	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	87	LEU	0	0.002	-0.005	25.100	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.874	-0.940	29.276	0.181	0.181	0.000	0.000	0.000	0.000
77	A	89	ARG	1	0.787	0.904	31.515	-0.146	-0.146	0.000	0.000	0.000	0.000
78	A	90	GLU	-1	-0.794	-0.874	30.612	0.124	0.124	0.000	0.000	0.000	0.000
79	A	91	SER	0	-0.043	-0.017	31.803	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	92	ILE	0	-0.059	-0.015	25.358	0.008	0.008	0.000	0.000	0.000	0.000
81	A	93	LYS	1	0.962	0.968	26.798	-0.162	-0.162	0.000	0.000	0.000	0.000
82	A	94	LEU	0	0.036	0.020	23.045	0.023	0.023	0.000	0.000	0.000	0.000
83	A	95	VAL	0	0.005	-0.001	18.903	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	96	SER	0	-0.070	-0.036	19.667	0.059	0.059	0.000	0.000	0.000	0.000
85	A	97	ILE	0	0.010	0.004	18.962	0.030	0.030	0.000	0.000	0.000	0.000
86	A	98	ASP	-1	-0.763	-0.865	22.282	0.260	0.260	0.000	0.000	0.000	0.000
87	A	99	SER	0	0.068	0.015	23.645	0.022	0.022	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.898	0.930	23.924	-0.259	-0.259	0.000	0.000	0.000	0.000
89	A	101	ALA	0	-0.031	-0.009	19.825	0.018	0.018	0.000	0.000	0.000	0.000
90	A	102	ILE	0	-0.006	-0.008	19.246	0.046	0.046	0.000	0.000	0.000	0.000
91	A	103	VAL	0	-0.005	0.000	20.489	0.008	0.008	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.806	-0.867	21.243	0.250	0.250	0.000	0.000	0.000	0.000
93	A	105	GLY	0	0.054	0.042	17.631	0.017	0.017	0.000	0.000	0.000	0.000
94	A	106	ASN	0	0.004	-0.013	15.607	0.147	0.147	0.000	0.000	0.000	0.000
95	A	107	LEU	0	0.053	0.017	9.365	0.038	0.038	0.000	0.000	0.000	0.000
96	A	108	LYS	1	0.903	0.961	11.242	-0.634	-0.634	0.000	0.000	0.000	0.000
97	A	109	LEU	0	-0.014	-0.003	12.270	0.000	0.000	0.000	0.000	0.000	0.000
98	A	110	ILE	0	0.018	0.023	15.027	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.005	-0.001	9.214	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	112	GLY	0	0.021	0.017	13.650	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	113	LEU	0	0.015	0.018	15.941	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	114	VAL	0	0.030	0.004	15.922	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	115	TRP	0	0.021	0.000	15.010	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	116	THR	0	-0.034	-0.027	17.005	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	117	LEU	0	-0.006	0.002	20.512	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	118	ILE	0	-0.005	0.006	16.338	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.022	-0.014	19.938	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	120	HIS	0	0.015	-0.003	21.458	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	121	TYR	0	0.038	0.010	24.448	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	122	SER	0	0.020	0.020	21.813	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	123	ILE	0	-0.056	-0.027	19.403	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	124	SER	0	-0.038	-0.021	24.135	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	125	MET	0	-0.026	-0.002	26.840	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	126	PRO	0	-0.021	0.012	27.302	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	127	VAL	0	0.045	0.033	30.333	0.001	0.001	0.000	0.000	0.000	0.000
116	A	128	TRP	0	-0.055	-0.043	24.999	0.001	0.001	0.000	0.000	0.000	0.000
117	A	129	GLU	-1	-0.875	-0.917	32.015	0.029	0.029	0.000	0.000	0.000	0.000
118	A	137	LYS	1	1.056	1.025	32.395	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	138	LYS	1	0.931	0.966	31.226	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	139	GLN	0	-0.050	-0.028	27.650	0.001	0.001	0.000	0.000	0.000	0.000
121	A	140	THR	0	0.034	-0.003	23.565	0.009	0.009	0.000	0.000	0.000	0.000
122	A	141	PRO	0	0.052	0.004	22.767	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	142	LYS	1	0.864	0.920	16.041	-0.179	-0.179	0.000	0.000	0.000	0.000
124	A	143	GLN	0	0.092	0.051	21.480	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	144	ARG	1	0.802	0.910	24.353	-0.113	-0.113	0.000	0.000	0.000	0.000
126	A	145	LEU	0	0.010	0.010	19.880	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	146	LEU	0	-0.006	0.001	20.400	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	147	GLY	0	0.003	0.007	23.213	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	148	TRP	0	-0.002	-0.013	25.779	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	149	ILE	0	0.026	0.007	21.524	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	150	GLN	0	0.026	0.018	24.889	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	151	ASN	0	-0.049	-0.019	26.117	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.874	0.951	26.800	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	153	ILE	0	0.013	0.019	23.175	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	154	PRO	0	-0.005	-0.004	27.315	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	155	TYR	0	-0.003	-0.002	28.900	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	LEU	0	0.025	0.013	22.914	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	157	PRO	0	0.006	0.026	23.683	0.011	0.011	0.000	0.000	0.000	0.000
139	A	158	ILE	0	-0.019	-0.009	20.539	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	159	THR	0	-0.018	-0.025	20.512	0.014	0.014	0.000	0.000	0.000	0.000
141	A	160	ASN	0	-0.015	0.000	15.687	0.006	0.006	0.000	0.000	0.000	0.000
142	A	161	PHE	0	-0.001	-0.011	14.992	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	162	ASN	0	0.057	0.022	10.671	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	GLN	0	0.032	-0.005	12.348	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	164	ASN	0	-0.042	-0.036	13.895	0.006	0.006	0.000	0.000	0.000	0.000
146	A	165	TRP	0	0.000	-0.020	14.322	0.025	0.025	0.000	0.000	0.000	0.000
147	A	166	GLN	0	0.022	0.036	11.941	-0.072	-0.072	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.776	-0.910	14.149	-0.219	-0.219	0.000	0.000	0.000	0.000
149	A	168	GLY	0	0.014	0.009	16.920	0.011	0.011	0.000	0.000	0.000	0.000
150	A	169	LYS	1	0.813	0.897	18.232	0.165	0.165	0.000	0.000	0.000	0.000
151	A	170	ALA	0	0.012	0.014	19.520	0.020	0.020	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.034	-0.021	16.380	0.021	0.021	0.000	0.000	0.000	0.000
153	A	172	GLY	0	0.077	0.024	20.942	0.015	0.015	0.000	0.000	0.000	0.000
154	A	173	ALA	0	-0.023	-0.007	24.136	0.012	0.012	0.000	0.000	0.000	0.000
155	A	174	LEU	0	-0.038	-0.016	22.044	0.012	0.012	0.000	0.000	0.000	0.000
156	A	175	VAL	0	0.012	0.001	23.731	0.013	0.013	0.000	0.000	0.000	0.000
157	A	176	ASP	-1	-0.791	-0.899	26.322	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	177	SER	0	-0.059	-0.042	28.482	0.008	0.008	0.000	0.000	0.000	0.000
159	A	178	CYS	0	-0.111	-0.055	27.579	0.010	0.010	0.000	0.000	0.000	0.000
160	A	179	ALA	0	-0.026	-0.019	30.257	0.006	0.006	0.000	0.000	0.000	0.000
161	A	180	PRO	0	0.018	0.021	32.334	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	181	GLY	0	-0.015	-0.026	32.862	0.003	0.003	0.000	0.000	0.000	0.000
163	A	182	LEU	0	-0.027	-0.005	29.080	0.000	0.000	0.000	0.000	0.000	0.000
164	A	183	CYS	0	-0.048	-0.017	26.767	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	184	PRO	0	0.016	0.021	29.000	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	185	ASP	-1	-0.858	-0.925	30.544	-0.074	-0.074	0.000	0.000	0.000	0.000
167	A	186	TRP	0	-0.001	0.002	25.565	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	187	GLU	-1	-0.856	-0.916	26.112	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	188	SER	0	-0.017	-0.031	28.282	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	189	TRP	0	-0.021	0.011	22.739	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	190	ASP	-1	-0.739	-0.854	24.091	-0.202	-0.202	0.000	0.000	0.000	0.000
172	A	191	PRO	0	0.009	0.013	20.872	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	192	GLN	0	-0.080	-0.053	19.329	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	193	LYS	1	0.876	0.940	19.487	0.174	0.174	0.000	0.000	0.000	0.000
175	A	194	PRO	0	0.041	0.040	15.243	0.019	0.019	0.000	0.000	0.000	0.000
176	A	195	VAL	0	0.008	-0.013	13.882	0.016	0.016	0.000	0.000	0.000	0.000
177	A	196	ASP	-1	-0.871	-0.943	16.412	-0.202	-0.202	0.000	0.000	0.000	0.000
178	A	197	ASN	0	-0.063	-0.046	19.613	0.036	0.036	0.000	0.000	0.000	0.000
179	A	198	ALA	0	0.012	-0.003	16.708	0.023	0.023	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.809	0.890	17.202	0.245	0.245	0.000	0.000	0.000	0.000
181	A	200	GLU	-1	-0.847	-0.902	20.126	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	201	ALA	0	0.030	0.002	21.178	0.017	0.017	0.000	0.000	0.000	0.000
183	A	202	MET	0	-0.070	-0.027	15.651	0.004	0.004	0.000	0.000	0.000	0.000
184	A	203	GLN	0	0.001	0.007	21.233	0.012	0.012	0.000	0.000	0.000	0.000
185	A	204	GLN	0	0.015	-0.008	23.617	0.022	0.022	0.000	0.000	0.000	0.000
186	A	205	ALA	0	0.000	-0.010	23.237	0.012	0.012	0.000	0.000	0.000	0.000
187	A	206	ASP	-1	-0.829	-0.903	22.347	0.012	0.012	0.000	0.000	0.000	0.000
188	A	207	ASP	-1	-0.813	-0.899	25.055	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	208	TRP	0	-0.029	-0.007	28.344	0.011	0.011	0.000	0.000	0.000	0.000
190	A	209	LEU	0	0.009	0.009	26.568	0.006	0.006	0.000	0.000	0.000	0.000
191	A	210	GLY	0	-0.037	-0.011	27.963	0.008	0.008	0.000	0.000	0.000	0.000
192	A	211	VAL	0	-0.043	-0.026	22.170	0.013	0.013	0.000	0.000	0.000	0.000
193	A	212	PRO	0	0.047	0.043	21.510	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	213	GLN	0	-0.039	-0.031	17.886	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	214	VAL	0	-0.076	-0.053	16.400	0.005	0.005	0.000	0.000	0.000	0.000
196	A	215	ILE	0	-0.034	-0.006	10.686	0.052	0.052	0.000	0.000	0.000	0.000
197	A	216	THR	0	0.003	-0.026	12.605	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	217	PRO	0	0.066	0.017	13.321	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.762	-0.860	11.495	-0.309	-0.309	0.000	0.000	0.000	0.000
200	A	219	GLU	-1	-0.789	-0.844	8.398	-0.212	-0.212	0.000	0.000	0.000	0.000
201	A	220	ILE	0	-0.029	-0.031	9.041	-0.087	-0.087	0.000	0.000	0.000	0.000
202	A	221	ILE	0	-0.020	0.003	10.933	0.015	0.015	0.000	0.000	0.000	0.000
203	A	222	HIS	0	-0.019	0.008	3.517	-0.169	-0.007	0.005	-0.051	-0.115	0.000
204	A	223	PRO	0	0.042	0.015	6.065	0.113	0.113	0.000	0.000	0.000	0.000
205	A	224	ASP	-1	-0.923	-0.964	2.555	-7.463	-4.847	1.252	-1.515	-2.352	-0.012
206	A	225	VAL	0	-0.054	-0.026	4.345	0.689	0.678	-0.001	-0.019	0.032	0.000
207	A	226	ASP	-1	-0.735	-0.840	6.919	0.968	0.968	0.000	0.000	0.000	0.000
208	A	227	GLU	-1	-0.766	-0.884	8.484	0.119	0.119	0.000	0.000	0.000	0.000
209	A	228	HIS	1	0.832	0.927	11.661	-0.645	-0.645	0.000	0.000	0.000	0.000
210	A	229	SER	0	0.033	0.001	9.313	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	230	VAL	0	0.041	0.033	11.411	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	231	MET	0	-0.046	-0.018	13.901	0.003	0.003	0.000	0.000	0.000	0.000
213	A	232	THR	0	-0.034	-0.032	15.093	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	233	TYR	0	0.039	0.028	16.246	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	234	LEU	0	0.039	0.013	17.627	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	235	SER	0	-0.103	-0.057	19.862	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	236	GLN	0	-0.011	-0.010	20.444	0.013	0.013	0.000	0.000	0.000	0.000
218	A	237	PHE	0	0.083	0.034	20.937	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	238	PRO	0	-0.080	-0.040	24.907	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	239	LYS	1	0.788	0.889	25.281	-0.096	-0.096	0.000	0.000	0.000	0.000
221	A	240	ALA	0	0.003	0.020	27.401	0.000	0.000	0.000	0.000	0.000	0.000
222	A	241	LYS	1	0.910	0.947	29.176	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	242	LEU	0	0.023	0.021	32.156	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	243	LYS	1	0.783	0.885	28.911	0.000	0.000	0.000	0.000	0.000	0.000
225	A	244	PRO	0	-0.009	-0.024	34.852	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	245	GLY	0	0.014	0.009	37.787	0.000	0.000	0.000	0.000	0.000	0.000
227	A	246	ALA	0	0.020	0.026	34.110	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	247	PRO	0	-0.003	0.019	33.786	0.001	0.001	0.000	0.000	0.000	0.000
229	A	248	LEU	0	-0.050	-0.019	33.964	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	249	LYS	1	0.821	0.901	35.382	0.042	0.042	0.000	0.000	0.000	0.000
231	A	250	PRO	0	0.030	0.021	35.657	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	251	LYS	1	0.864	0.925	33.696	0.063	0.063	0.000	0.000	0.000	0.000
233	A	252	LEU	0	-0.026	-0.002	36.687	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	ASN	0	0.000	-0.015	40.104	0.004	0.004	0.000	0.000	0.000	0.000
235	A	254	PRO	0	0.103	0.044	42.821	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	LYS	1	0.846	0.918	45.962	0.016	0.016	0.000	0.000	0.000	0.000
237	A	256	LYS	1	0.912	0.958	43.350	0.030	0.030	0.000	0.000	0.000	0.000
238	A	257	ALA	0	0.026	0.034	46.890	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.818	0.888	49.152	0.028	0.028	0.000	0.000	0.000	0.000
240	A	259	ALA	0	0.046	0.025	52.743	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	TYR	0	-0.043	-0.035	55.082	0.000	0.000	0.000	0.000	0.000	0.000
242	A	261	GLY	0	0.064	0.041	59.447	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	ARG	1	0.865	0.902	63.030	0.015	0.015	0.000	0.000	0.000	0.000
244	A	263	GLY	0	0.030	0.030	64.708	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	ILE	0	-0.031	-0.003	59.938	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	GLU	-1	-0.830	-0.904	63.320	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	266	PRO	0	0.022	0.006	65.268	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	THR	0	0.014	0.006	67.418	0.001	0.001	0.000	0.000	0.000	0.000
249	A	268	GLY	0	0.032	0.010	70.665	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	269	ASN	0	-0.039	-0.013	67.524	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	270	MET	0	0.017	0.005	71.544	0.000	0.000	0.000	0.000	0.000	0.000
252	A	271	VAL	0	0.031	0.011	73.836	0.000	0.000	0.000	0.000	0.000	0.000
253	A	272	LYS	1	0.856	0.918	74.739	0.009	0.009	0.000	0.000	0.000	0.000
254	A	273	GLN	0	-0.029	-0.015	73.917	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	PRO	0	-0.014	-0.015	69.238	0.000	0.000	0.000	0.000	0.000	0.000
256	A	275	ALA	0	0.019	0.039	67.283	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	LYS	1	0.824	0.893	64.551	0.018	0.018	0.000	0.000	0.000	0.000
258	A	277	PHE	0	-0.067	-0.024	58.150	0.000	0.000	0.000	0.000	0.000	0.000
259	A	278	THR	0	0.026	0.021	56.304	0.000	0.000	0.000	0.000	0.000	0.000
260	A	279	VAL	0	0.007	0.001	52.537	0.001	0.001	0.000	0.000	0.000	0.000
261	A	280	ASP	-1	-0.811	-0.905	50.201	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	281	THR	0	0.068	0.022	47.127	0.002	0.002	0.000	0.000	0.000	0.000
263	A	282	ILE	0	-0.008	0.012	45.998	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	283	SER	0	-0.044	-0.026	43.479	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	284	ALA	0	-0.038	-0.014	43.384	0.001	0.001	0.000	0.000	0.000	0.000
266	A	285	GLY	0	0.046	0.029	40.782	0.001	0.001	0.000	0.000	0.000	0.000
267	A	286	GLN	0	-0.005	-0.007	37.599	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	287	GLY	0	-0.018	-0.028	41.203	0.002	0.002	0.000	0.000	0.000	0.000
269	A	288	ASP	-1	-0.858	-0.913	44.404	-0.030	-0.030	0.000	0.000	0.000	0.000
270	A	289	VAL	0	-0.042	-0.027	48.105	0.002	0.002	0.000	0.000	0.000	0.000
271	A	290	MET	0	0.016	0.018	51.468	0.000	0.000	0.000	0.000	0.000	0.000
272	A	291	VAL	0	0.000	-0.012	54.008	0.000	0.000	0.000	0.000	0.000	0.000
273	A	292	PHE	0	0.015	0.021	56.623	0.000	0.000	0.000	0.000	0.000	0.000
274	A	293	VAL	0	-0.032	-0.022	60.235	0.000	0.000	0.000	0.000	0.000	0.000
275	A	294	GLU	-1	-0.834	-0.885	63.457	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	295	ASP	-1	-0.781	-0.891	65.087	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	296	PRO	0	-0.039	-0.033	68.903	0.000	0.000	0.000	0.000	0.000	0.000
278	A	297	GLU	-1	-0.930	-0.955	71.526	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	298	GLY	0	-0.028	-0.002	67.991	0.001	0.001	0.000	0.000	0.000	0.000
280	A	299	ASN	0	-0.103	-0.060	67.042	0.000	0.000	0.000	0.000	0.000	0.000
281	A	300	LYS	1	0.840	0.895	61.729	0.006	0.006	0.000	0.000	0.000	0.000
282	A	301	GLU	-1	-0.812	-0.872	64.180	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	302	GLU	-1	-0.950	-0.980	56.973	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	303	ALA	0	-0.042	-0.020	60.570	0.000	0.000	0.000	0.000	0.000	0.000
285	A	304	GLN	0	-0.002	-0.001	59.925	0.000	0.000	0.000	0.000	0.000	0.000
286	A	305	VAL	0	0.016	0.011	54.427	0.000	0.000	0.000	0.000	0.000	0.000
287	A	306	THR	0	-0.039	-0.039	56.907	0.000	0.000	0.000	0.000	0.000	0.000
288	A	307	PRO	0	0.024	0.017	52.505	0.000	0.000	0.000	0.000	0.000	0.000
289	A	308	ASP	-1	-0.804	-0.859	54.580	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	309	SER	0	-0.058	-0.041	52.632	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	310	ASP	-1	-0.801	-0.888	50.562	-0.041	-0.041	0.000	0.000	0.000	0.000
292	A	311	LYS	1	0.839	0.900	46.523	0.046	0.046	0.000	0.000	0.000	0.000
293	A	312	ASN	0	-0.034	-0.019	47.675	0.000	0.000	0.000	0.000	0.000	0.000
294	A	313	LYS	1	0.957	0.990	48.272	0.038	0.038	0.000	0.000	0.000	0.000
295	A	314	THR	0	-0.074	-0.071	49.256	0.000	0.000	0.000	0.000	0.000	0.000
296	A	315	TYR	0	0.035	0.016	48.585	0.000	0.000	0.000	0.000	0.000	0.000
297	A	316	SER	0	0.017	0.003	55.120	0.001	0.001	0.000	0.000	0.000	0.000
298	A	317	VAL	0	-0.048	-0.025	57.438	0.000	0.000	0.000	0.000	0.000	0.000
299	A	318	GLU	-1	-0.792	-0.885	60.244	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	319	TYR	0	-0.007	-0.026	63.779	0.000	0.000	0.000	0.000	0.000	0.000
301	A	320	LEU	0	0.020	0.010	66.051	0.000	0.000	0.000	0.000	0.000	0.000
302	A	321	PRO	0	0.009	0.031	69.261	0.001	0.001	0.000	0.000	0.000	0.000
303	A	322	LYS	1	0.853	0.894	69.418	0.011	0.011	0.000	0.000	0.000	0.000
304	A	323	VAL	0	0.016	0.014	73.632	0.000	0.000	0.000	0.000	0.000	0.000
305	A	324	THR	0	0.004	-0.006	74.557	0.000	0.000	0.000	0.000	0.000	0.000
306	A	325	GLY	0	0.057	0.016	74.113	0.001	0.001	0.000	0.000	0.000	0.000
307	A	326	LEU	0	-0.059	-0.016	67.250	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	327	HIS	0	-0.010	-0.004	67.187	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	LYS	1	0.865	0.914	62.859	0.006	0.006	0.000	0.000	0.000	0.000
310	A	329	VAL	0	0.008	0.018	60.064	0.000	0.000	0.000	0.000	0.000	0.000
311	A	330	THR	0	0.001	0.005	56.072	0.000	0.000	0.000	0.000	0.000	0.000
312	A	331	VAL	0	0.001	-0.006	53.976	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	332	LEU	0	-0.013	-0.013	51.263	0.000	0.000	0.000	0.000	0.000	0.000
314	A	333	PHE	0	0.020	-0.002	44.171	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	334	ALA	0	-0.007	-0.012	44.147	0.001	0.001	0.000	0.000	0.000	0.000
316	A	335	GLY	0	0.035	0.034	45.896	0.001	0.001	0.000	0.000	0.000	0.000
317	A	336	GLN	0	-0.069	-0.046	45.927	0.003	0.003	0.000	0.000	0.000	0.000
318	A	337	HIS	0	0.084	0.072	48.982	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	338	ILE	0	0.029	0.032	50.143	0.000	0.000	0.000	0.000	0.000	0.000
320	A	339	SER	0	-0.061	-0.037	50.744	0.002	0.002	0.000	0.000	0.000	0.000
321	A	340	LYS	1	0.864	0.926	52.151	0.016	0.016	0.000	0.000	0.000	0.000
322	A	341	SER	0	0.019	0.039	54.337	0.000	0.000	0.000	0.000	0.000	0.000
323	A	342	PRO	0	-0.052	-0.028	55.599	0.000	0.000	0.000	0.000	0.000	0.000
324	A	343	PHE	0	0.028	-0.007	56.162	0.000	0.000	0.000	0.000	0.000	0.000
325	A	344	GLU	-1	-0.877	-0.944	61.029	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.044	-0.023	64.575	0.000	0.000	0.000	0.000	0.000	0.000
327	A	346	SER	0	-0.004	0.006	67.398	0.001	0.001	0.000	0.000	0.000	0.000
328	A	347	VAL	0	-0.058	-0.019	70.459	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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