FMO DATABASE

FMODB ID: 7MMYK

Calculation Name: 4FB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4FB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q2KAI6

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	OptHSide
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	369
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6036508.214047
FMO2-HF: Nuclear repulsion	5892669.799246
FMO2-HF: Total energy	-143838.4148
FMO2-MP2: Total energy	-144256.778973

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-192.891	-197.221	29.226	-13.452	-11.441	-0.147

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.925

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	4	LEU	0	-0.011	0.000	2.602	-19.300	-16.421	1.871	-1.960	-2.790	-0.013
4	A	5	GLY	0	0.037	0.020	3.273	9.513	10.000	0.002	-0.152	-0.337	0.000
5	A	6	ILE	0	-0.049	-0.023	4.405	2.193	2.247	-0.001	-0.004	-0.048	0.000
6	A	7	GLY	0	0.074	0.032	7.889	1.409	1.409	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.107	-0.044	10.311	0.642	0.642	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.033	0.012	13.875	0.624	0.624	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.029	0.031	16.980	0.363	0.363	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.069	-0.074	19.305	-0.441	-0.441	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.048	0.021	21.688	0.460	0.460	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.014	0.009	23.370	-0.682	-0.682	0.000	0.000	0.000	0.000
13	A	14	MET	0	0.034	0.012	21.475	-0.485	-0.485	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.059	0.035	19.234	-0.789	-0.789	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.889	0.938	18.869	12.186	12.186	0.000	0.000	0.000	0.000
16	A	17	CYS	0	-0.030	-0.002	20.357	-0.425	-0.425	0.000	0.000	0.000	0.000
17	A	18	HIS	1	0.853	0.904	15.438	18.396	18.396	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.020	0.020	15.688	-0.953	-0.953	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.026	-0.020	16.452	-0.560	-0.560	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.005	0.005	16.739	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.040	-0.006	9.604	-0.966	-0.966	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.039	-0.004	13.168	-1.995	-1.995	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.005	0.002	15.372	0.569	0.569	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.020	0.010	12.346	0.523	0.523	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.778	0.895	9.425	24.899	24.899	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.023	-0.006	13.686	0.330	0.330	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.008	0.023	16.989	0.731	0.731	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.024	-0.005	15.020	0.745	0.745	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.044	-0.015	14.404	0.728	0.728	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.838	-0.894	12.156	-19.565	-19.565	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.013	0.003	8.428	-1.205	-1.205	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.816	-0.902	4.440	-27.178	-26.962	-0.001	-0.017	-0.198	0.000
33	A	34	ARG	1	0.837	0.910	7.114	22.680	22.680	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.017	0.022	7.411	-3.358	-3.358	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.825	0.876	5.339	46.227	46.227	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.015	0.005	7.648	-3.373	-3.373	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.030	0.021	6.163	1.673	1.673	0.000	0.000	0.000	0.000
38	A	39	HIS	0	-0.005	-0.005	9.546	4.274	4.274	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.014	-0.007	11.821	-0.344	-0.344	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.031	0.014	15.056	0.684	0.684	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.780	-0.892	17.979	-13.962	-13.962	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.008	0.016	21.653	0.407	0.407	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.090	-0.051	24.346	0.563	0.563	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.099	0.043	25.572	0.347	0.347	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.033	0.045	23.988	-0.457	-0.457	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.030	-0.025	23.726	0.124	0.124	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.014	-0.012	19.777	-0.185	-0.185	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.819	-0.941	20.435	-15.330	-15.330	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.045	-0.010	21.773	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.835	0.899	20.913	12.877	12.877	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.024	0.019	17.727	-0.399	-0.399	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.021	0.026	18.250	-0.647	-0.647	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.871	-0.929	20.392	-13.193	-13.193	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.078	-0.059	17.458	0.197	0.197	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.003	0.022	16.807	-0.671	-0.671	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.055	-0.042	11.754	-1.506	-1.506	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.870	-0.913	10.288	-29.496	-29.496	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.783	0.865	9.572	31.739	31.739	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.008	0.009	14.667	-0.473	-0.473	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.010	-0.020	16.059	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.001	-0.005	18.905	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.860	-0.933	19.588	-15.620	-15.620	0.000	0.000	0.000	0.000
63	A	64	TRP	0	0.034	0.002	17.017	-1.221	-1.221	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.850	0.911	15.918	12.842	12.842	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.032	0.030	15.918	-0.797	-0.797	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.026	0.005	11.846	-1.654	-1.654	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.061	-0.039	11.136	-2.540	-2.540	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.003	0.011	11.598	-1.341	-1.341	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.785	-0.858	9.065	-34.473	-34.473	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.008	-0.008	7.345	-2.516	-2.516	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.848	-0.896	4.564	-45.360	-45.267	-0.001	-0.002	-0.090	0.000
72	A	73	VAL	0	-0.060	-0.006	3.822	-11.614	-11.381	0.000	-0.099	-0.133	-0.001
73	A	74	ASP	-1	-0.779	-0.869	1.791	-151.949	-160.314	27.357	-11.203	-7.788	-0.133
74	A	75	VAL	0	-0.044	-0.042	4.756	7.583	7.656	-0.001	-0.015	-0.057	0.000
75	A	76	VAL	0	0.050	0.024	8.068	0.485	0.485	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.016	0.003	11.272	1.609	1.609	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.012	0.004	14.084	0.558	0.558	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.038	-0.044	17.271	0.631	0.631	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.008	-0.018	20.083	0.597	0.597	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.011	-0.007	22.437	0.068	0.068	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.055	0.018	25.156	-0.615	-0.615	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.028	0.005	26.128	-0.445	-0.445	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.029	0.014	23.103	0.029	0.029	0.000	0.000	0.000	0.000
84	A	85	HIS	1	0.847	0.943	21.539	13.381	13.381	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.104	0.038	21.111	-0.715	-0.715	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.847	-0.917	21.447	-14.007	-14.007	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.003	0.022	18.164	-0.675	-0.675	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.025	0.003	16.777	-1.268	-1.268	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.025	0.018	16.468	-1.051	-1.051	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.011	0.014	17.100	-0.671	-0.671	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.023	-0.019	12.903	-1.050	-1.050	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.039	-0.025	12.625	-1.553	-1.553	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.847	-0.918	13.499	-16.826	-16.826	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.082	-0.011	12.265	-0.077	-0.077	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.032	0.003	10.519	-2.650	-2.650	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.775	0.860	6.952	33.444	33.444	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.052	0.027	6.975	6.257	6.257	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.008	0.013	10.559	-0.527	-0.527	0.000	0.000	0.000	0.000
99	A	100	TRP	0	-0.053	-0.018	13.648	0.385	0.385	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.036	-0.027	15.429	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.762	-0.867	18.596	-14.786	-14.786	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.883	0.994	21.755	11.229	11.229	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.005	-0.021	24.911	0.011	0.011	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.052	-0.034	22.884	-0.530	-0.530	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.015	-0.031	25.008	-0.289	-0.289	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.030	0.028	27.745	0.122	0.122	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.031	0.020	30.847	0.430	0.430	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.008	-0.003	30.549	-0.388	-0.388	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.077	0.034	30.114	-0.326	-0.326	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.870	-0.928	27.516	-11.347	-11.347	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.014	0.010	25.911	-0.568	-0.568	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.900	-0.965	25.410	-10.732	-10.732	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.868	0.925	25.171	11.082	11.082	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.047	0.012	21.327	-0.416	-0.416	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.015	0.005	20.952	-0.879	-0.879	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.015	0.010	21.787	-0.482	-0.482	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.047	-0.038	18.084	-0.270	-0.270	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.034	0.030	17.378	-0.447	-0.447	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.915	-0.961	17.596	-13.832	-13.832	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.840	0.921	19.048	14.625	14.625	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.093	-0.051	14.672	-0.593	-0.593	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.044	0.028	12.851	0.388	0.388	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.766	0.919	5.994	39.965	39.965	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.055	0.030	11.711	2.052	2.052	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.019	0.001	13.433	-1.108	-1.108	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.034	-0.020	16.036	1.273	1.273	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.012	-0.008	17.673	-0.112	-0.112	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.022	0.000	20.570	-0.136	-0.136	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.016	-0.016	21.583	0.846	0.846	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.055	0.014	22.762	-0.197	-0.197	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.011	0.001	24.209	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.002	-0.006	24.885	0.244	0.244	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.007	-0.011	21.497	0.075	0.075	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.014	-0.008	24.635	-0.207	-0.207	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.058	0.021	25.673	0.118	0.118	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.024	-0.001	27.678	0.218	0.218	0.000	0.000	0.000	0.000
137	A	138	MET	0	0.021	0.019	29.060	0.347	0.347	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.842	0.919	20.563	13.793	13.793	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.024	-0.018	28.352	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.022	0.014	31.179	0.288	0.288	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.903	0.952	27.537	11.095	11.095	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.844	0.906	29.810	9.505	9.505	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.010	0.002	31.952	0.243	0.243	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.010	-0.009	35.044	0.254	0.254	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.002	0.003	33.502	0.178	0.178	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.900	-0.918	33.647	-8.846	-8.846	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.002	0.002	36.355	0.235	0.235	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.015	-0.009	37.997	0.254	0.254	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.037	0.025	40.187	0.166	0.166	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.056	-0.023	42.221	0.177	0.177	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.946	0.976	41.749	6.997	6.997	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.025	0.004	39.542	0.154	0.154	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.033	-0.013	42.577	0.024	0.024	0.000	0.000	0.000	0.000
154	A	155	HIS	0	-0.034	-0.021	45.038	0.080	0.080	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.011	0.007	39.017	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.877	0.948	42.368	6.904	6.904	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.025	-0.004	36.401	-0.151	-0.151	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.834	-0.892	39.581	-7.449	-7.449	0.000	0.000	0.000	0.000
159	A	160	MET	0	-0.044	-0.014	32.518	-0.308	-0.308	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.832	-0.915	37.829	-7.683	-7.683	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.913	-0.970	34.205	-9.727	-9.727	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.743	-0.852	39.203	-7.611	-7.611	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.005	0.009	34.896	0.103	0.103	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.039	-0.020	38.288	0.019	0.019	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.026	-0.010	41.644	0.174	0.174	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.835	-0.895	44.365	-6.840	-6.840	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.017	0.004	45.347	-0.162	-0.162	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.904	-0.966	47.601	-6.472	-6.472	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.074	-0.022	40.775	-0.062	-0.062	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.008	0.002	42.023	0.037	0.037	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.005	-0.009	40.702	-0.215	-0.215	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.051	0.016	34.707	-0.263	-0.263	0.000	0.000	0.000	0.000
173	A	174	TRP	0	0.081	0.020	30.563	0.040	0.040	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.755	0.890	31.943	9.918	9.918	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.003	0.001	36.638	0.083	0.083	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.822	-0.893	37.505	-8.265	-8.265	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.070	0.037	37.737	-0.227	-0.227	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.088	-0.041	36.848	-0.242	-0.242	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.052	-0.036	33.640	-0.316	-0.316	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.016	-0.009	33.185	-0.395	-0.395	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.043	-0.053	35.245	0.378	0.378	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.016	0.012	36.687	0.280	0.280	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.014	0.002	36.261	-0.295	-0.295	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.009	-0.013	36.488	-0.220	-0.220	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.801	-0.898	32.905	-9.888	-9.888	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.871	-0.901	31.798	-10.499	-10.499	0.000	0.000	0.000	0.000
187	A	188	PHE	0	0.003	-0.021	31.926	-0.322	-0.322	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.046	0.021	33.617	-0.125	-0.125	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.046	0.022	29.634	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.056	0.044	26.725	-0.287	-0.287	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.033	0.045	30.746	-0.122	-0.122	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.006	0.002	32.508	0.059	0.059	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.019	-0.031	27.496	-0.237	-0.237	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.043	-0.045	29.564	-0.152	-0.152	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.011	-0.014	31.412	0.067	0.067	0.000	0.000	0.000	0.000
196	A	197	TRP	0	-0.043	0.000	24.166	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.002	-0.012	25.169	0.087	0.087	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.065	-0.029	29.210	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.078	-0.040	32.343	0.264	0.264	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.060	0.041	32.107	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	202	HIS	0	-0.064	-0.032	28.942	0.277	0.277	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.004	-0.002	34.022	0.249	0.249	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.949	-0.976	37.226	-8.267	-8.267	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.027	0.029	40.076	0.083	0.083	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.064	-0.048	39.915	-0.094	-0.094	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.023	0.005	43.304	0.124	0.124	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.044	-0.025	42.880	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.883	-0.935	45.520	-6.541	-6.541	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.025	-0.029	40.513	-0.209	-0.209	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.014	-0.001	45.736	0.149	0.149	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.885	0.935	45.571	6.832	6.832	0.000	0.000	0.000	0.000
212	A	213	PRO	0	-0.046	-0.009	45.771	0.150	0.150	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.022	-0.035	46.382	0.210	0.210	0.000	0.000	0.000	0.000
214	A	215	PRO	0	-0.004	-0.002	48.309	-0.113	-0.113	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.837	-0.912	48.344	-6.462	-6.462	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.841	0.912	43.643	7.406	7.406	0.000	0.000	0.000	0.000
217	A	218	PRO	0	0.013	0.009	46.870	0.010	0.010	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.000	-0.001	44.138	-0.231	-0.231	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.035	-0.046	42.411	0.120	0.120	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.901	-0.921	42.720	-7.536	-7.536	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.025	0.000	46.374	0.156	0.156	0.000	0.000	0.000	0.000
222	A	223	GLY	0	-0.009	-0.008	49.222	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.846	0.901	49.149	6.327	6.327	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.805	0.890	40.831	7.809	7.809	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.020	0.006	47.467	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.017	0.017	43.563	-0.189	-0.189	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.855	-0.909	41.867	-7.640	-7.640	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.042	-0.001	38.152	0.101	0.101	0.000	0.000	0.000	0.000
229	A	230	HIS	0	0.022	-0.011	41.498	0.241	0.241	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.840	-0.921	40.838	-8.200	-8.200	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.006	-0.014	41.907	-0.106	-0.106	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.007	0.013	40.991	0.091	0.091	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.041	-0.010	42.686	-0.199	-0.199	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.018	-0.003	40.773	0.074	0.074	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.005	0.012	43.741	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.007	-0.016	38.687	-0.178	-0.178	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.887	0.941	42.315	7.102	7.102	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.003	-0.002	37.182	-0.151	-0.151	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.778	-0.895	35.099	-8.866	-8.866	0.000	0.000	0.000	0.000
240	A	241	GLY	0	-0.039	-0.017	38.378	0.045	0.045	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.005	0.000	40.904	0.209	0.209	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.024	0.006	39.107	0.215	0.215	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.017	0.008	42.790	-0.096	-0.096	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.026	-0.006	40.864	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.017	-0.011	42.953	0.106	0.106	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.008	-0.005	36.753	-0.153	-0.153	0.000	0.000	0.000	0.000
247	A	248	MET	0	0.007	0.008	40.960	0.235	0.235	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.016	0.015	38.235	-0.223	-0.223	0.000	0.000	0.000	0.000
249	A	250	ASN	0	0.030	-0.009	39.976	0.141	0.141	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.834	0.905	35.186	8.686	8.686	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.024	-0.002	40.271	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.003	-0.002	42.834	0.230	0.230	0.000	0.000	0.000	0.000
253	A	254	TRP	0	0.039	-0.006	43.855	-0.169	-0.169	0.000	0.000	0.000	0.000
254	A	255	GLY	0	-0.058	-0.030	44.616	0.120	0.120	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.847	0.945	41.069	7.374	7.374	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.773	0.861	38.213	7.798	7.798	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.040	0.013	35.357	-0.233	-0.233	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.773	0.896	35.590	7.590	7.590	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.015	-0.014	32.459	-0.091	-0.091	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.051	-0.007	36.693	-0.036	-0.036	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.001	0.007	35.382	0.015	0.015	0.000	0.000	0.000	0.000
262	A	263	GLN	0	0.023	0.018	39.136	0.231	0.231	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.012	0.010	37.036	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.004	-0.023	41.695	0.141	0.141	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.039	0.017	44.114	-0.052	-0.052	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.053	-0.029	44.936	0.078	0.078	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.915	0.952	43.261	7.170	7.170	0.000	0.000	0.000	0.000
268	A	269	GLY	0	0.046	0.028	45.276	0.020	0.020	0.000	0.000	0.000	0.000
269	A	270	SER	0	-0.066	-0.036	43.763	0.023	0.023	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.013	0.016	37.547	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	272	LEU	0	0.007	0.014	41.312	0.011	0.011	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.009	-0.024	32.541	-0.146	-0.146	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.751	-0.891	37.868	-7.961	-7.961	0.000	0.000	0.000	0.000
274	A	275	GLN	0	0.031	0.039	30.476	-0.039	-0.039	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.795	-0.906	34.773	-8.377	-8.377	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.754	0.874	37.366	7.930	7.930	0.000	0.000	0.000	0.000
277	A	278	MET	0	0.024	0.014	30.899	-0.161	-0.161	0.000	0.000	0.000	0.000
278	A	279	ASN	0	-0.054	-0.010	31.917	-0.428	-0.428	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.776	-0.866	34.310	-7.748	-7.748	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.011	-0.010	35.393	-0.171	-0.171	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.913	-0.955	38.455	-7.173	-7.173	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.020	-0.008	39.246	-0.077	-0.077	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.040	-0.022	42.163	0.116	0.116	0.000	0.000	0.000	0.000
284	A	285	GLN	0	0.008	-0.015	42.801	-0.189	-0.189	0.000	0.000	0.000	0.000
285	A	286	ALA	0	0.007	0.021	46.329	0.108	0.108	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.943	-0.971	45.323	-6.790	-6.790	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.020	0.014	49.491	-0.056	-0.056	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.008	-0.001	51.891	0.057	0.057	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.025	0.007	54.358	-0.072	-0.072	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.084	-0.067	56.243	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.900	-0.924	52.790	-5.593	-5.593	0.000	0.000	0.000	0.000
292	A	293	GLN	0	-0.004	0.024	51.056	-0.181	-0.181	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.021	-0.010	49.666	0.085	0.085	0.000	0.000	0.000	0.000
294	A	295	PHE	0	-0.026	-0.017	44.387	-0.072	-0.072	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.901	0.949	43.231	7.117	7.117	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.887	0.925	41.609	7.372	7.372	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.045	-0.018	36.551	0.030	0.030	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.008	-0.001	36.962	-0.177	-0.177	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.005	0.002	31.343	-0.055	-0.055	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.009	-0.006	31.919	0.110	0.110	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.017	0.006	28.411	-0.243	-0.243	0.000	0.000	0.000	0.000
302	A	303	ALA	0	-0.001	-0.002	27.832	-0.286	-0.286	0.000	0.000	0.000	0.000
303	A	304	HIS	0	-0.014	0.012	29.051	-0.230	-0.230	0.000	0.000	0.000	0.000
304	A	305	ARG	1	0.945	1.004	20.808	11.981	11.981	0.000	0.000	0.000	0.000
305	A	306	PRO	0	0.004	-0.007	21.371	0.083	0.083	0.000	0.000	0.000	0.000
306	A	307	TYR	0	0.077	-0.008	23.453	-0.277	-0.277	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.881	-0.957	23.230	-12.285	-12.285	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.774	0.891	17.645	14.343	14.343	0.000	0.000	0.000	0.000
309	A	310	PHE	0	-0.033	-0.010	21.620	-0.382	-0.382	0.000	0.000	0.000	0.000
310	A	311	ILE	0	0.004	0.000	24.508	0.182	0.182	0.000	0.000	0.000	0.000
311	A	312	PRO	0	-0.001	0.003	27.673	0.074	0.074	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.026	0.018	29.259	0.311	0.311	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.017	0.004	32.417	-0.223	-0.223	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.004	0.016	34.176	0.163	0.163	0.000	0.000	0.000	0.000
315	A	316	HIS	0	-0.094	-0.056	32.764	0.196	0.196	0.000	0.000	0.000	0.000
316	A	317	GLY	0	-0.028	-0.004	32.561	0.016	0.016	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.006	-0.001	25.966	-0.218	-0.218	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.026	0.007	28.003	0.450	0.450	0.000	0.000	0.000	0.000
319	A	320	PHE	0	0.034	-0.006	25.699	-0.344	-0.344	0.000	0.000	0.000	0.000
320	A	321	ASN	0	0.020	-0.011	23.616	-0.141	-0.141	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.763	-0.865	22.618	-13.339	-13.339	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.028	-0.018	22.539	-0.510	-0.510	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.750	0.864	19.326	14.789	14.789	0.000	0.000	0.000	0.000
324	A	325	ILE	0	0.004	0.016	17.801	-1.160	-1.160	0.000	0.000	0.000	0.000
325	A	326	ILE	0	0.000	0.013	17.489	-1.040	-1.040	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.761	-0.877	18.202	-16.248	-16.248	0.000	0.000	0.000	0.000
327	A	328	CYS	0	-0.022	0.003	13.268	-1.169	-1.169	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.840	0.893	11.957	19.496	19.496	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.782	-0.883	13.925	-17.335	-17.335	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.013	-0.012	11.702	-0.093	-0.093	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.045	-0.031	8.477	-1.390	-1.390	0.000	0.000	0.000	0.000
332	A	333	ARG	1	0.815	0.892	10.100	16.680	16.680	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.056	0.027	11.904	-0.080	-0.080	0.000	0.000	0.000	0.000
334	A	335	ILE	0	-0.076	-0.031	6.875	-0.456	-0.456	0.000	0.000	0.000	0.000
335	A	336	THR	0	-0.018	-0.031	6.986	-2.073	-2.073	0.000	0.000	0.000	0.000
336	A	337	GLY	0	-0.061	-0.062	9.673	1.485	1.485	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.950	-1.018	11.062	-20.727	-20.727	0.000	0.000	0.000	0.000
338	A	339	PRO	0	-0.046	0.090	14.404	-0.182	-0.182	0.000	0.000	0.000	0.000
339	A	340	SER	0	0.017	0.005	15.909	0.010	0.010	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.050	-0.013	17.923	0.827	0.827	0.000	0.000	0.000	0.000
341	A	342	ILE	0	0.028	0.026	16.209	-0.035	-0.035	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.022	0.017	20.193	0.592	0.592	0.000	0.000	0.000	0.000
343	A	344	THR	0	0.032	0.017	19.301	-0.623	-0.623	0.000	0.000	0.000	0.000
344	A	345	PHE	0	0.078	0.016	18.799	0.712	0.712	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.943	0.972	22.204	13.228	13.228	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.813	-0.912	24.294	-11.854	-11.854	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.013	-0.006	24.725	0.498	0.498	0.000	0.000	0.000	0.000
348	A	349	LEU	0	0.045	0.032	25.984	0.471	0.471	0.000	0.000	0.000	0.000
349	A	350	ARG	1	0.843	0.932	27.728	10.090	10.090	0.000	0.000	0.000	0.000
350	A	351	ILE	0	0.009	-0.012	27.633	0.479	0.479	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.787	-0.915	27.442	-11.522	-11.522	0.000	0.000	0.000	0.000
352	A	353	LYS	1	0.903	0.965	31.358	9.383	9.383	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.031	-0.031	33.679	0.401	0.401	0.000	0.000	0.000	0.000
354	A	355	VAL	0	0.029	0.026	33.078	0.291	0.291	0.000	0.000	0.000	0.000
355	A	356	HIS	0	0.044	0.030	32.286	0.566	0.566	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.014	0.018	37.109	0.288	0.288	0.000	0.000	0.000	0.000
357	A	358	MET	0	-0.010	0.009	37.795	0.242	0.242	0.000	0.000	0.000	0.000
358	A	359	ALA	0	0.090	0.052	39.816	0.215	0.215	0.000	0.000	0.000	0.000
359	A	360	GLN	0	-0.081	-0.040	41.319	0.101	0.101	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.052	-0.042	43.068	0.235	0.235	0.000	0.000	0.000	0.000
361	A	362	PHE	0	-0.017	-0.005	44.765	0.182	0.182	0.000	0.000	0.000	0.000
362	A	363	HIS	0	-0.015	-0.021	43.540	0.319	0.319	0.000	0.000	0.000	0.000
363	A	364	GLU	-1	-0.833	-0.894	46.210	-6.911	-6.911	0.000	0.000	0.000	0.000
364	A	365	ARG	1	0.891	0.956	49.093	6.275	6.275	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.849	0.923	46.148	7.073	7.073	0.000	0.000	0.000	0.000
366	A	367	TRP	0	0.013	0.008	45.268	-0.166	-0.166	0.000	0.000	0.000	0.000
367	A	368	ILE	0	-0.047	-0.016	42.519	0.064	0.064	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.880	-0.937	43.317	-7.307	-7.307	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.065	-0.041	36.892	-0.251	-0.251	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)