FMO DATABASE

FMODB ID: 5NNRZ

Calculation Name: 4B7L-A-Xray372

Preferred Name: Filamin-B

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	328
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4542128.853692
FMO2-HF: Nuclear repulsion	4412195.992649
FMO2-HF: Total energy	-129932.861043
FMO2-MP2: Total energy	-130313.998338

3D Structure Molmil

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.
-22.738	-15.21	1.137	-3.418	-5.248	0.007

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 : 0.029 / 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	0.924	0.960	3.018	-8.264	-4.871	0.184	-1.634	-1.943	0.012
4	A	16	LYS	1	0.946	0.984	2.797	-4.616	-2.885	0.390	-0.658	-1.463	0.003
5	A	17	ILE	0	0.055	0.032	4.184	-1.088	-0.698	0.000	-0.097	-0.293	0.000
6	A	18	GLN	0	0.011	0.015	6.133	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	19	GLN	0	-0.021	-0.006	7.721	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	20	ASN	0	-0.049	-0.018	8.322	-0.138	-0.138	0.000	0.000	0.000	0.000
9	A	21	THR	0	0.037	0.015	10.061	-0.153	-0.153	0.000	0.000	0.000	0.000
10	A	22	PHE	0	-0.031	-0.030	11.971	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	23	THR	0	-0.015	-0.014	12.805	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	24	ARG	1	0.771	0.877	11.126	-0.206	-0.206	0.000	0.000	0.000	0.000
13	A	25	TRP	0	0.053	0.021	16.141	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	26	CYS	0	-0.036	-0.022	17.598	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	27	ASN	0	0.006	-0.005	18.145	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	28	GLU	-1	-0.865	-0.934	20.533	0.091	0.091	0.000	0.000	0.000	0.000
17	A	29	HIS	0	0.021	0.026	22.062	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.028	-0.010	22.079	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.938	0.982	24.387	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	32	SER	0	-0.042	-0.026	26.544	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	33	VAL	0	-0.022	-0.014	28.614	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	34	ASN	0	-0.044	-0.023	29.338	0.003	0.003	0.000	0.000	0.000	0.000
23	A	35	LYS	1	0.915	0.971	25.926	-0.141	-0.141	0.000	0.000	0.000	0.000
24	A	36	ARG	1	0.979	0.972	18.383	-0.179	-0.179	0.000	0.000	0.000	0.000
25	A	37	ILE	0	-0.037	-0.015	17.045	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	38	GLY	0	-0.044	-0.019	18.236	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	39	ASN	0	0.016	-0.010	13.935	0.101	0.101	0.000	0.000	0.000	0.000
28	A	40	LEU	0	0.015	0.002	12.945	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	41	GLN	0	-0.037	-0.020	12.494	0.096	0.096	0.000	0.000	0.000	0.000
30	A	42	THR	0	0.036	0.007	14.957	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	43	ASP	-1	-0.832	-0.888	18.288	0.270	0.270	0.000	0.000	0.000	0.000
32	A	44	LEU	0	0.002	-0.013	18.191	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.010	0.012	20.797	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.848	-0.937	22.476	0.198	0.198	0.000	0.000	0.000	0.000
35	A	47	GLY	0	0.029	-0.003	24.842	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	48	LEU	0	-0.022	-0.003	26.377	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.899	0.934	22.520	-0.236	-0.236	0.000	0.000	0.000	0.000
38	A	50	LEU	0	0.020	0.022	22.281	0.003	0.003	0.000	0.000	0.000	0.000
39	A	51	ILE	0	0.031	0.010	24.455	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	52	ALA	0	-0.012	-0.003	27.160	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.010	-0.006	21.555	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	54	LEU	0	0.008	-0.005	25.101	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	55	GLU	-1	-0.827	-0.903	27.576	0.125	0.125	0.000	0.000	0.000	0.000
44	A	56	VAL	0	-0.043	-0.008	27.701	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.052	-0.027	23.665	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	58	SER	0	-0.044	-0.036	28.197	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	59	GLN	0	-0.050	-0.021	31.197	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	60	LYS	1	0.851	0.932	33.460	-0.128	-0.128	0.000	0.000	0.000	0.000
49	A	61	ARG	1	0.887	0.944	33.965	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	62	MET	0	-0.024	0.002	30.244	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	63	TYR	0	0.036	0.014	35.348	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.919	0.970	36.374	-0.120	-0.120	0.000	0.000	0.000	0.000
53	A	65	LYS	1	0.957	0.964	36.685	-0.093	-0.093	0.000	0.000	0.000	0.000
54	A	66	TYR	0	0.023	0.018	32.881	0.004	0.004	0.000	0.000	0.000	0.000
55	A	67	HIS	0	-0.019	-0.020	33.265	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	68	GLN	0	0.049	0.011	33.083	0.011	0.011	0.000	0.000	0.000	0.000
57	A	69	ARG	1	0.924	0.958	33.154	-0.094	-0.094	0.000	0.000	0.000	0.000
58	A	70	PRO	0	0.008	0.012	29.702	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	71	THR	0	0.035	0.002	30.602	0.007	0.007	0.000	0.000	0.000	0.000
60	A	72	PHE	0	0.044	0.015	30.724	0.004	0.004	0.000	0.000	0.000	0.000
61	A	73	ARG	1	0.877	0.917	25.476	-0.227	-0.227	0.000	0.000	0.000	0.000
62	A	74	GLN	0	-0.006	0.001	29.251	0.012	0.012	0.000	0.000	0.000	0.000
63	A	75	MET	0	0.005	0.033	32.183	0.001	0.001	0.000	0.000	0.000	0.000
64	A	76	GLN	0	-0.008	0.003	25.885	0.017	0.017	0.000	0.000	0.000	0.000
65	A	77	LEU	0	-0.010	-0.006	26.875	0.011	0.011	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.840	-0.892	29.064	0.138	0.138	0.000	0.000	0.000	0.000
67	A	79	ASN	0	0.002	-0.007	29.444	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	80	VAL	0	0.006	-0.001	24.878	0.001	0.001	0.000	0.000	0.000	0.000
69	A	81	SER	0	-0.044	-0.041	27.658	0.005	0.005	0.000	0.000	0.000	0.000
70	A	82	VAL	0	0.002	0.013	30.347	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	83	ALA	0	-0.023	-0.006	27.071	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	84	LEU	0	-0.013	-0.022	24.432	0.004	0.004	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.927	-0.950	28.266	0.134	0.134	0.000	0.000	0.000	0.000
74	A	86	PHE	0	-0.028	-0.027	29.807	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	87	LEU	0	0.001	-0.013	24.929	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.906	-0.947	29.139	0.196	0.196	0.000	0.000	0.000	0.000
77	A	89	ARG	1	0.835	0.920	31.050	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	90	GLU	-1	-0.866	-0.916	30.557	0.127	0.127	0.000	0.000	0.000	0.000
79	A	91	SER	0	-0.067	-0.019	31.468	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	92	ILE	0	-0.049	-0.014	25.119	0.004	0.004	0.000	0.000	0.000	0.000
81	A	93	LYS	1	0.958	0.966	26.007	-0.158	-0.158	0.000	0.000	0.000	0.000
82	A	94	LEU	0	0.059	0.031	22.660	0.025	0.025	0.000	0.000	0.000	0.000
83	A	95	VAL	0	-0.019	-0.011	18.572	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	96	SER	0	-0.048	-0.028	19.034	0.049	0.049	0.000	0.000	0.000	0.000
85	A	97	ILE	0	0.004	0.001	18.782	0.041	0.041	0.000	0.000	0.000	0.000
86	A	98	ASP	-1	-0.783	-0.884	22.065	0.279	0.279	0.000	0.000	0.000	0.000
87	A	99	SER	0	0.055	0.003	23.423	0.026	0.026	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.911	0.947	23.086	-0.257	-0.257	0.000	0.000	0.000	0.000
89	A	101	ALA	0	-0.015	0.016	19.341	0.022	0.022	0.000	0.000	0.000	0.000
90	A	102	ILE	0	-0.008	-0.004	19.153	0.049	0.049	0.000	0.000	0.000	0.000
91	A	103	VAL	0	-0.013	-0.007	20.402	0.013	0.013	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.811	-0.904	21.073	0.274	0.274	0.000	0.000	0.000	0.000
93	A	105	GLY	0	0.015	0.022	17.488	0.015	0.015	0.000	0.000	0.000	0.000
94	A	106	ASN	0	0.010	-0.010	14.861	0.161	0.161	0.000	0.000	0.000	0.000
95	A	107	LEU	0	0.064	0.024	8.713	0.016	0.016	0.000	0.000	0.000	0.000
96	A	108	LYS	1	0.932	0.958	10.895	-0.643	-0.643	0.000	0.000	0.000	0.000
97	A	109	LEU	0	-0.014	-0.001	11.833	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	110	ILE	0	0.022	0.028	14.753	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.024	-0.009	9.027	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	112	GLY	0	0.010	0.008	13.456	-0.069	-0.069	0.000	0.000	0.000	0.000
101	A	113	LEU	0	0.016	0.016	15.578	-0.076	-0.076	0.000	0.000	0.000	0.000
102	A	114	VAL	0	0.024	0.005	15.657	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	115	TRP	0	0.019	0.004	14.894	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	116	THR	0	-0.033	-0.019	16.882	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	117	LEU	0	-0.002	0.002	20.150	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	118	ILE	0	-0.009	0.005	16.238	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.027	-0.021	19.873	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	120	HIS	0	0.020	0.002	21.303	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	121	TYR	0	0.080	0.020	24.214	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	122	SER	0	0.011	0.012	21.755	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	123	ILE	0	-0.036	-0.020	19.487	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	124	SER	0	-0.087	-0.040	24.133	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	125	MET	0	-0.001	0.009	26.682	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	126	PRO	0	-0.026	0.010	26.918	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	127	VAL	0	0.046	0.042	30.098	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	128	TRP	0	-0.040	-0.038	24.743	0.000	0.000	0.000	0.000	0.000	0.000
117	A	129	GLU	-1	-0.885	-0.930	32.058	0.031	0.031	0.000	0.000	0.000	0.000
118	A	137	LYS	1	1.070	1.029	32.283	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	138	LYS	1	0.913	0.960	31.069	-0.072	-0.072	0.000	0.000	0.000	0.000
120	A	139	GLN	0	0.015	-0.002	27.784	0.003	0.003	0.000	0.000	0.000	0.000
121	A	140	THR	0	0.011	0.016	23.676	0.010	0.010	0.000	0.000	0.000	0.000
122	A	141	PRO	0	0.079	0.019	22.735	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	142	LYS	1	0.981	0.994	16.046	-0.142	-0.142	0.000	0.000	0.000	0.000
124	A	143	GLN	0	0.026	0.004	21.639	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	144	ARG	1	0.847	0.932	24.377	-0.103	-0.103	0.000	0.000	0.000	0.000
126	A	145	LEU	0	-0.012	0.001	20.128	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	146	LEU	0	-0.018	-0.005	20.230	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	147	GLY	0	0.003	0.000	23.152	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	148	TRP	0	-0.012	-0.010	25.683	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	149	ILE	0	0.017	-0.001	21.891	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	150	GLN	0	0.009	0.004	25.061	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	151	ASN	0	-0.088	-0.036	26.425	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.967	0.999	27.248	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	153	ILE	0	-0.019	0.001	23.404	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	154	PRO	0	0.013	0.010	27.457	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	155	TYR	0	-0.004	-0.007	29.507	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	LEU	0	0.016	0.008	23.243	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	157	PRO	0	0.005	0.020	23.597	0.012	0.012	0.000	0.000	0.000	0.000
139	A	158	ILE	0	-0.023	-0.011	20.738	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	159	THR	0	-0.024	-0.023	20.861	0.016	0.016	0.000	0.000	0.000	0.000
141	A	160	ASN	0	-0.019	-0.013	16.158	0.005	0.005	0.000	0.000	0.000	0.000
142	A	161	PHE	0	0.008	-0.015	14.984	0.010	0.010	0.000	0.000	0.000	0.000
143	A	162	ASN	0	0.050	0.015	11.094	0.012	0.012	0.000	0.000	0.000	0.000
144	A	163	GLN	0	0.037	0.009	12.378	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	164	ASN	0	-0.021	-0.018	14.209	0.020	0.020	0.000	0.000	0.000	0.000
146	A	165	TRP	0	0.010	-0.009	14.672	0.029	0.029	0.000	0.000	0.000	0.000
147	A	166	GLN	0	0.011	0.018	11.805	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.814	-0.911	14.544	-0.236	-0.236	0.000	0.000	0.000	0.000
149	A	168	GLY	0	0.017	0.000	17.380	0.019	0.019	0.000	0.000	0.000	0.000
150	A	169	LYS	1	0.874	0.936	18.723	0.169	0.169	0.000	0.000	0.000	0.000
151	A	170	ALA	0	0.012	0.018	19.735	0.020	0.020	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.024	-0.017	16.960	0.021	0.021	0.000	0.000	0.000	0.000
153	A	172	GLY	0	0.083	0.034	21.341	0.017	0.017	0.000	0.000	0.000	0.000
154	A	173	ALA	0	-0.015	-0.004	24.497	0.012	0.012	0.000	0.000	0.000	0.000
155	A	174	LEU	0	-0.048	-0.024	22.372	0.012	0.012	0.000	0.000	0.000	0.000
156	A	175	VAL	0	0.015	-0.004	24.092	0.013	0.013	0.000	0.000	0.000	0.000
157	A	176	ASP	-1	-0.807	-0.908	26.722	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	177	SER	0	-0.034	-0.014	28.957	0.008	0.008	0.000	0.000	0.000	0.000
159	A	178	CYS	0	-0.139	-0.066	27.884	0.010	0.010	0.000	0.000	0.000	0.000
160	A	179	ALA	0	-0.019	-0.012	30.747	0.006	0.006	0.000	0.000	0.000	0.000
161	A	180	PRO	0	0.034	0.031	32.769	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	181	GLY	0	-0.034	-0.038	33.300	0.004	0.004	0.000	0.000	0.000	0.000
163	A	182	LEU	0	-0.029	-0.002	29.486	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	183	CYS	0	-0.069	-0.024	27.067	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	184	PRO	0	0.037	0.031	29.478	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	185	ASP	-1	-0.930	-0.977	31.124	-0.067	-0.067	0.000	0.000	0.000	0.000
167	A	186	TRP	0	0.046	0.022	26.006	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	187	GLU	-1	-0.982	-0.988	26.793	-0.090	-0.090	0.000	0.000	0.000	0.000
169	A	188	SER	0	-0.034	-0.036	28.750	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	189	TRP	0	-0.027	0.009	23.022	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	190	ASP	-1	-0.808	-0.919	24.530	-0.193	-0.193	0.000	0.000	0.000	0.000
172	A	191	PRO	0	0.011	0.010	21.742	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	192	GLN	0	-0.055	-0.034	19.997	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	193	LYS	1	0.893	0.962	20.122	0.150	0.150	0.000	0.000	0.000	0.000
175	A	194	PRO	0	0.063	0.041	15.620	0.021	0.021	0.000	0.000	0.000	0.000
176	A	195	VAL	0	-0.005	-0.014	14.674	0.017	0.017	0.000	0.000	0.000	0.000
177	A	196	ASP	-1	-0.896	-0.951	17.145	-0.173	-0.173	0.000	0.000	0.000	0.000
178	A	197	ASN	0	-0.048	-0.027	20.140	0.035	0.035	0.000	0.000	0.000	0.000
179	A	198	ALA	0	0.015	-0.003	17.071	0.023	0.023	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.854	0.909	16.971	0.206	0.206	0.000	0.000	0.000	0.000
181	A	200	GLU	-1	-0.904	-0.934	20.063	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	201	ALA	0	0.024	-0.006	21.661	0.017	0.017	0.000	0.000	0.000	0.000
183	A	202	MET	0	-0.099	-0.046	15.737	0.004	0.004	0.000	0.000	0.000	0.000
184	A	203	GLN	0	0.004	0.013	21.375	0.013	0.013	0.000	0.000	0.000	0.000
185	A	204	GLN	0	0.060	0.036	23.515	0.018	0.018	0.000	0.000	0.000	0.000
186	A	205	ALA	0	-0.032	-0.027	23.478	0.011	0.011	0.000	0.000	0.000	0.000
187	A	206	ASP	-1	-0.898	-0.943	22.929	0.033	0.033	0.000	0.000	0.000	0.000
188	A	207	ASP	-1	-0.832	-0.919	24.867	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	208	TRP	0	-0.034	-0.031	28.213	0.010	0.010	0.000	0.000	0.000	0.000
190	A	209	LEU	0	-0.010	-0.006	27.185	0.003	0.003	0.000	0.000	0.000	0.000
191	A	210	GLY	0	-0.064	-0.023	27.631	0.007	0.007	0.000	0.000	0.000	0.000
192	A	211	VAL	0	-0.035	-0.015	21.713	0.015	0.015	0.000	0.000	0.000	0.000
193	A	212	PRO	0	0.065	0.056	20.890	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	213	GLN	0	-0.025	-0.018	17.560	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	214	VAL	0	-0.049	-0.033	16.034	0.011	0.011	0.000	0.000	0.000	0.000
196	A	215	ILE	0	-0.022	0.003	10.506	0.072	0.072	0.000	0.000	0.000	0.000
197	A	216	THR	0	0.010	0.001	11.321	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	217	PRO	0	0.084	0.020	13.006	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.801	-0.901	11.278	-0.283	-0.283	0.000	0.000	0.000	0.000
200	A	219	GLU	-1	-0.841	-0.921	7.945	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	220	ILE	0	-0.020	-0.024	9.168	-0.133	-0.133	0.000	0.000	0.000	0.000
202	A	221	ILE	0	-0.024	0.005	11.442	0.000	0.000	0.000	0.000	0.000	0.000
203	A	222	HIS	0	-0.035	-0.007	3.649	-0.170	-0.048	0.001	-0.028	-0.095	0.000
204	A	223	PRO	0	0.047	0.021	6.419	0.075	0.075	0.000	0.000	0.000	0.000
205	A	224	ASP	-1	-0.940	-0.969	2.528	-6.315	-4.408	0.563	-0.981	-1.489	-0.008
206	A	225	VAL	0	-0.068	-0.025	4.469	0.260	0.245	-0.001	-0.020	0.035	0.000
207	A	226	ASP	-1	-0.742	-0.841	6.749	0.905	0.905	0.000	0.000	0.000	0.000
208	A	227	GLU	-1	-0.846	-0.938	8.482	0.090	0.090	0.000	0.000	0.000	0.000
209	A	228	HIS	1	0.835	0.917	11.652	-0.545	-0.545	0.000	0.000	0.000	0.000
210	A	229	SER	0	0.041	-0.013	8.813	0.018	0.018	0.000	0.000	0.000	0.000
211	A	230	VAL	0	0.041	0.037	11.523	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	231	MET	0	-0.083	-0.040	13.910	0.006	0.006	0.000	0.000	0.000	0.000
213	A	232	THR	0	-0.019	-0.022	14.819	0.007	0.007	0.000	0.000	0.000	0.000
214	A	233	TYR	0	0.039	0.032	15.989	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	234	LEU	0	0.053	0.015	17.678	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	235	SER	0	-0.100	-0.041	19.849	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	236	GLN	0	-0.025	-0.036	20.184	0.017	0.017	0.000	0.000	0.000	0.000
218	A	237	PHE	0	0.053	0.020	21.287	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	238	PRO	0	-0.062	-0.027	25.031	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	239	LYS	1	0.811	0.908	24.908	-0.109	-0.109	0.000	0.000	0.000	0.000
221	A	240	ALA	0	-0.013	0.017	27.272	0.000	0.000	0.000	0.000	0.000	0.000
222	A	241	LYS	1	0.950	0.974	29.063	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	242	LEU	0	0.013	0.010	31.766	0.000	0.000	0.000	0.000	0.000	0.000
224	A	243	LYS	1	0.787	0.903	28.962	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	244	PRO	0	0.018	-0.012	34.743	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	245	GLY	0	-0.001	0.000	37.398	0.000	0.000	0.000	0.000	0.000	0.000
227	A	246	ALA	0	0.018	0.026	34.206	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	247	PRO	0	-0.014	0.002	33.801	0.000	0.000	0.000	0.000	0.000	0.000
229	A	248	LEU	0	-0.044	-0.011	34.499	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	249	LYS	1	0.876	0.930	35.853	0.034	0.034	0.000	0.000	0.000	0.000
231	A	250	PRO	0	0.031	0.022	36.254	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	251	LYS	1	1.016	1.009	34.263	0.061	0.061	0.000	0.000	0.000	0.000
233	A	252	LEU	0	-0.038	0.006	37.247	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	ASN	0	0.019	-0.015	40.264	0.005	0.005	0.000	0.000	0.000	0.000
235	A	254	PRO	0	0.116	0.050	43.054	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	LYS	1	0.867	0.935	46.211	0.014	0.014	0.000	0.000	0.000	0.000
237	A	256	LYS	1	0.884	0.944	43.385	0.026	0.026	0.000	0.000	0.000	0.000
238	A	257	ALA	0	0.039	0.036	47.163	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.900	0.947	49.669	0.024	0.024	0.000	0.000	0.000	0.000
240	A	259	ALA	0	0.040	0.034	53.250	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	TYR	0	-0.024	-0.027	55.510	0.001	0.001	0.000	0.000	0.000	0.000
242	A	261	GLY	0	0.082	0.042	59.832	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	ARG	1	1.024	0.996	63.254	0.014	0.014	0.000	0.000	0.000	0.000
244	A	263	GLY	0	0.018	0.030	64.933	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	ILE	0	-0.037	0.004	60.478	0.000	0.000	0.000	0.000	0.000	0.000
246	A	265	GLU	-1	-0.955	-0.978	63.683	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	266	PRO	0	0.008	0.013	65.849	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	THR	0	0.011	-0.003	68.092	0.001	0.001	0.000	0.000	0.000	0.000
249	A	268	GLY	0	0.022	0.008	70.699	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	269	ASN	0	-0.059	-0.043	67.979	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	270	MET	0	0.035	0.024	71.977	0.000	0.000	0.000	0.000	0.000	0.000
252	A	271	VAL	0	0.024	-0.001	74.267	0.000	0.000	0.000	0.000	0.000	0.000
253	A	272	LYS	1	0.858	0.928	74.917	0.008	0.008	0.000	0.000	0.000	0.000
254	A	273	GLN	0	-0.025	-0.008	74.275	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	PRO	0	-0.013	-0.010	69.658	0.000	0.000	0.000	0.000	0.000	0.000
256	A	275	ALA	0	0.004	0.019	67.574	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	LYS	1	0.945	0.969	64.653	0.018	0.018	0.000	0.000	0.000	0.000
258	A	277	PHE	0	-0.081	-0.037	58.417	0.001	0.001	0.000	0.000	0.000	0.000
259	A	278	THR	0	0.036	0.026	56.525	0.000	0.000	0.000	0.000	0.000	0.000
260	A	279	VAL	0	-0.006	-0.006	52.727	0.001	0.001	0.000	0.000	0.000	0.000
261	A	280	ASP	-1	-0.895	-0.952	50.515	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	281	THR	0	0.019	-0.006	47.930	0.001	0.001	0.000	0.000	0.000	0.000
263	A	282	ILE	0	0.033	0.019	46.053	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	283	SER	0	-0.058	-0.034	43.959	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	284	ALA	0	-0.057	-0.019	43.510	0.000	0.000	0.000	0.000	0.000	0.000
266	A	285	GLY	0	0.045	0.031	41.288	0.001	0.001	0.000	0.000	0.000	0.000
267	A	286	GLN	0	-0.014	-0.011	38.748	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	287	GLY	0	-0.005	-0.024	42.070	0.002	0.002	0.000	0.000	0.000	0.000
269	A	288	ASP	-1	-0.871	-0.924	45.055	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	289	VAL	0	-0.046	-0.027	48.705	0.002	0.002	0.000	0.000	0.000	0.000
271	A	290	MET	0	0.015	0.015	51.870	0.000	0.000	0.000	0.000	0.000	0.000
272	A	291	VAL	0	0.002	-0.006	54.387	0.001	0.001	0.000	0.000	0.000	0.000
273	A	292	PHE	0	0.012	0.018	56.548	0.000	0.000	0.000	0.000	0.000	0.000
274	A	293	VAL	0	-0.051	-0.037	60.454	0.000	0.000	0.000	0.000	0.000	0.000
275	A	294	GLU	-1	-0.940	-0.964	63.713	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	295	ASP	-1	-0.816	-0.920	65.583	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	296	PRO	0	-0.053	-0.041	69.298	0.000	0.000	0.000	0.000	0.000	0.000
278	A	297	GLU	-1	-0.933	-0.957	71.674	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	298	GLY	0	-0.016	0.009	68.092	0.001	0.001	0.000	0.000	0.000	0.000
280	A	299	ASN	0	-0.099	-0.047	67.024	0.000	0.000	0.000	0.000	0.000	0.000
281	A	300	LYS	1	0.897	0.946	60.417	0.007	0.007	0.000	0.000	0.000	0.000
282	A	301	GLU	-1	-0.916	-0.954	64.586	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	302	GLU	-1	-0.968	-0.980	57.520	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	303	ALA	0	-0.072	-0.039	60.869	0.000	0.000	0.000	0.000	0.000	0.000
285	A	304	GLN	0	0.030	0.017	60.242	0.000	0.000	0.000	0.000	0.000	0.000
286	A	305	VAL	0	0.001	-0.012	55.025	0.000	0.000	0.000	0.000	0.000	0.000
287	A	306	THR	0	-0.015	-0.010	57.174	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	307	PRO	0	0.006	0.013	53.005	0.000	0.000	0.000	0.000	0.000	0.000
289	A	308	ASP	-1	-0.760	-0.795	54.989	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	309	SER	0	-0.097	-0.059	52.849	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	310	ASP	-1	-0.816	-0.916	50.806	-0.039	-0.039	0.000	0.000	0.000	0.000
292	A	311	LYS	1	0.856	0.918	46.109	0.048	0.048	0.000	0.000	0.000	0.000
293	A	312	ASN	0	-0.015	-0.004	48.154	0.001	0.001	0.000	0.000	0.000	0.000
294	A	313	LYS	1	0.969	1.002	48.944	0.038	0.038	0.000	0.000	0.000	0.000
295	A	314	THR	0	-0.059	-0.050	49.910	0.000	0.000	0.000	0.000	0.000	0.000
296	A	315	TYR	0	0.023	0.006	48.938	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	316	SER	0	-0.026	-0.082	55.451	0.001	0.001	0.000	0.000	0.000	0.000
298	A	317	VAL	0	-0.028	-0.013	58.037	0.000	0.000	0.000	0.000	0.000	0.000
299	A	318	GLU	-1	-0.899	-0.968	60.597	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	319	TYR	0	0.003	-0.016	64.159	0.000	0.000	0.000	0.000	0.000	0.000
301	A	320	LEU	0	0.013	0.015	66.329	0.000	0.000	0.000	0.000	0.000	0.000
302	A	321	PRO	0	0.043	0.045	69.504	0.001	0.001	0.000	0.000	0.000	0.000
303	A	322	LYS	1	0.948	0.961	69.918	0.011	0.011	0.000	0.000	0.000	0.000
304	A	323	VAL	0	0.037	0.014	73.621	0.000	0.000	0.000	0.000	0.000	0.000
305	A	324	THR	0	-0.012	-0.012	74.557	0.000	0.000	0.000	0.000	0.000	0.000
306	A	325	GLY	0	0.083	0.039	74.398	0.000	0.000	0.000	0.000	0.000	0.000
307	A	326	LEU	0	-0.039	-0.022	67.881	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	327	HIS	0	-0.014	-0.005	67.426	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	LYS	1	0.953	0.977	62.993	0.005	0.005	0.000	0.000	0.000	0.000
310	A	329	VAL	0	0.019	0.017	60.313	0.000	0.000	0.000	0.000	0.000	0.000
311	A	330	THR	0	0.003	0.002	56.263	0.000	0.000	0.000	0.000	0.000	0.000
312	A	331	VAL	0	0.003	0.000	54.032	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	332	LEU	0	-0.036	-0.023	51.523	0.000	0.000	0.000	0.000	0.000	0.000
314	A	333	PHE	0	0.034	0.004	44.423	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	334	ALA	0	0.009	0.000	44.517	0.000	0.000	0.000	0.000	0.000	0.000
316	A	335	GLY	0	0.021	0.016	46.354	0.001	0.001	0.000	0.000	0.000	0.000
317	A	336	GLN	0	-0.066	-0.034	45.830	0.003	0.003	0.000	0.000	0.000	0.000
318	A	337	HIS	0	0.087	0.060	49.092	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	338	ILE	0	0.024	0.026	50.207	0.000	0.000	0.000	0.000	0.000	0.000
320	A	339	SER	0	-0.068	-0.042	51.247	0.002	0.002	0.000	0.000	0.000	0.000
321	A	340	LYS	1	0.892	0.930	52.539	0.012	0.012	0.000	0.000	0.000	0.000
322	A	341	SER	0	0.015	0.057	54.612	0.000	0.000	0.000	0.000	0.000	0.000
323	A	342	PRO	0	-0.037	-0.028	55.912	0.001	0.001	0.000	0.000	0.000	0.000
324	A	343	PHE	0	0.011	-0.018	56.717	0.000	0.000	0.000	0.000	0.000	0.000
325	A	344	GLU	-1	-0.951	-0.966	61.520	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.022	-0.013	65.045	0.000	0.000	0.000	0.000	0.000	0.000
327	A	346	SER	0	-0.029	-0.011	67.643	0.000	0.000	0.000	0.000	0.000	0.000
328	A	347	VAL	0	-0.031	-0.005	71.381	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)