FMO DATABASE

FMODB ID: 5JYRZ

Calculation Name: 1B8P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZF99

Base Structure: X-ray

Registration Date: 2023-09-23

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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4751711.92031
FMO2-HF: Nuclear repulsion	4627684.200928
FMO2-HF: Total energy	-124027.719383
FMO2-MP2: Total energy	-124386.094536

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-237.533	-238.338	38.557	-17.748	-20.006	-0.208

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.902

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	5	PRO	0	0.006	0.009	3.439	-8.270	-5.413	0.006	-1.464	-1.399	0.004
4	A	6	MET	0	-0.015	0.016	5.046	0.692	0.692	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.865	0.921	7.245	21.397	21.397	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.007	-0.009	10.082	0.274	0.274	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.028	0.025	12.749	1.028	1.028	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.012	-0.012	16.171	-0.175	-0.175	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.027	0.012	18.661	0.594	0.594	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.026	0.002	22.437	-0.142	-0.142	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.007	-0.018	21.770	0.015	0.015	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.012	0.016	23.197	-0.187	-0.187	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.012	-0.001	25.807	0.493	0.493	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.006	-0.027	25.672	-0.535	-0.535	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.020	-0.015	22.061	-0.200	-0.200	0.000	0.000	0.000	0.000
16	A	18	CYS	0	0.013	0.004	21.081	-0.773	-0.773	0.000	0.000	0.000	0.000
17	A	19	TYR	0	-0.041	-0.015	21.025	-0.756	-0.756	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.052	-0.026	22.076	0.013	0.013	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.072	-0.035	16.531	-0.515	-0.515	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.020	-0.001	16.685	-1.271	-1.271	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.058	0.040	15.831	-1.444	-1.444	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.846	0.896	15.145	18.175	18.175	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.025	-0.017	11.134	-1.842	-1.842	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.021	0.018	10.963	-2.747	-2.747	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.027	-0.012	11.564	-1.004	-1.004	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.070	0.037	8.564	-1.049	-1.049	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.887	-0.923	8.282	-25.706	-25.706	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.057	-0.017	10.056	0.921	0.921	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.023	-0.006	5.307	1.081	1.081	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.062	0.048	3.916	-11.044	-10.886	-0.001	-0.030	-0.127	0.000
31	A	33	LYS	1	0.793	0.865	4.936	28.976	29.049	-0.001	-0.001	-0.071	0.000
32	A	34	ASP	-1	-0.793	-0.875	1.749	-138.741	-144.390	25.352	-11.339	-8.364	-0.135
33	A	35	GLN	0	-0.052	-0.045	2.094	-34.600	-32.921	12.891	-5.599	-8.972	-0.077
34	A	36	PRO	0	0.005	0.019	3.024	10.143	10.220	0.310	0.685	-1.073	0.000
35	A	37	VAL	0	0.001	0.007	5.720	-2.104	-2.104	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.012	0.016	8.472	2.103	2.103	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.001	-0.002	11.430	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.012	0.009	14.540	0.239	0.239	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.010	-0.005	17.251	0.061	0.061	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.005	-0.007	20.241	0.572	0.572	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.831	-0.917	23.428	-11.634	-11.634	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.027	-0.012	26.796	0.134	0.134	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.050	0.013	30.267	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.037	-0.011	31.999	0.018	0.018	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.759	-0.870	33.097	-8.729	-8.729	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.960	0.974	33.694	8.651	8.651	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.004	0.001	30.484	-0.120	-0.120	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.010	-0.006	27.432	-0.501	-0.501	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.873	0.922	28.960	8.511	8.511	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.039	-0.018	29.991	-0.159	-0.159	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.021	0.006	22.848	-0.268	-0.268	0.000	0.000	0.000	0.000
52	A	54	GLN	0	0.000	0.000	25.134	-0.709	-0.709	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.002	-0.001	26.182	-0.210	-0.210	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.012	0.001	22.233	-0.169	-0.169	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.012	-0.015	20.675	-0.486	-0.486	0.000	0.000	0.000	0.000
56	A	58	MET	0	-0.006	0.009	21.983	-0.193	-0.193	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.809	-0.882	23.474	-12.436	-12.436	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.041	-0.026	17.394	-0.503	-0.503	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.905	-0.950	18.870	-16.281	-16.281	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.964	-0.975	19.924	-12.764	-12.764	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.148	-0.069	18.619	0.298	0.298	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.045	-0.017	17.420	-0.506	-0.506	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.015	-0.001	13.150	-0.605	-0.605	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.005	-0.003	10.301	-0.421	-0.421	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.044	-0.013	6.031	-1.076	-1.076	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.012	0.001	8.889	-2.097	-2.097	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.002	0.006	8.265	1.260	1.260	0.000	0.000	0.000	0.000
68	A	70	GLY	0	-0.006	-0.009	10.400	1.342	1.342	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.010	0.003	13.849	-1.073	-1.073	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.027	-0.012	16.601	0.609	0.609	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.049	0.022	19.486	-0.315	-0.315	0.000	0.000	0.000	0.000
72	A	74	HIS	0	-0.016	-0.004	20.119	-0.318	-0.318	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.043	0.010	24.296	0.099	0.099	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.798	-0.915	26.159	-11.069	-11.069	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.009	-0.007	24.258	-0.491	-0.491	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.007	0.010	23.281	-0.676	-0.676	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.043	-0.022	22.677	-0.472	-0.472	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.030	-0.002	20.498	-0.650	-0.650	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.013	-0.016	18.721	-0.909	-0.909	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.845	0.911	18.235	14.539	14.539	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.836	-0.903	14.527	-17.066	-17.066	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.015	0.004	13.564	-1.434	-1.434	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.782	-0.903	9.654	-26.413	-26.413	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.039	-0.028	10.037	-0.170	-0.170	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.018	0.014	12.992	0.536	0.536	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.025	-0.008	13.973	0.143	0.143	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.020	-0.002	18.017	0.460	0.460	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.009	-0.008	20.585	0.414	0.414	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.027	-0.002	23.294	0.553	0.553	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.016	0.007	26.325	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.891	0.952	29.456	8.730	8.730	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.020	0.007	32.703	0.097	0.097	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.903	0.937	34.595	7.984	7.984	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.011	-0.019	37.947	0.031	0.031	0.000	0.000	0.000	0.000
95	A	97	PRO	0	0.033	-0.014	40.544	0.057	0.057	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.001	0.008	44.348	0.015	0.015	0.000	0.000	0.000	0.000
97	A	99	MET	0	-0.031	0.045	38.198	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.802	-0.893	43.623	-6.819	-6.819	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.805	0.867	37.957	8.050	8.050	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.909	0.938	40.174	6.610	6.610	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.748	-0.869	40.940	-7.412	-7.412	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.072	-0.041	35.335	-0.155	-0.155	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.014	0.006	36.108	-0.291	-0.291	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.795	-0.881	36.012	-8.031	-8.031	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.052	-0.027	36.667	-0.167	-0.167	0.000	0.000	0.000	0.000
106	A	108	ASN	0	-0.014	-0.022	31.864	-0.485	-0.485	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.075	0.043	31.848	-0.357	-0.357	0.000	0.000	0.000	0.000
108	A	110	GLN	0	0.000	0.002	32.866	-0.317	-0.317	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.061	-0.018	28.649	-0.145	-0.145	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.006	-0.027	24.907	-0.374	-0.374	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.001	0.016	28.263	-0.280	-0.280	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.041	-0.012	29.213	-0.209	-0.209	0.000	0.000	0.000	0.000
113	A	115	GLN	0	0.027	-0.006	24.691	-0.650	-0.650	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.036	0.026	24.718	-0.514	-0.514	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.980	0.986	25.492	9.364	9.364	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.015	-0.007	24.787	-0.096	-0.096	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.017	-0.010	19.937	-0.396	-0.396	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.786	-0.873	21.733	-12.477	-12.477	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.021	0.003	23.868	-0.127	-0.127	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.035	-0.019	21.048	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.014	0.028	17.713	-0.577	-0.577	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.039	0.026	13.238	0.969	0.969	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.815	0.877	16.064	14.722	14.722	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.029	-0.016	14.783	1.134	1.134	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.017	0.013	14.355	-1.209	-1.209	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.865	0.955	11.582	24.651	24.651	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.035	0.012	15.094	-0.380	-0.380	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.025	0.009	17.146	0.222	0.222	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.021	-0.001	18.952	0.088	0.088	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.017	-0.033	20.494	0.078	0.078	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.008	0.014	23.389	0.475	0.475	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.064	-0.032	26.565	-0.114	-0.114	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.034	0.016	29.790	0.100	0.100	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.064	0.010	25.661	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.007	-0.012	26.908	-0.432	-0.432	0.000	0.000	0.000	0.000
136	A	138	THR	0	0.041	-0.008	28.426	-0.157	-0.157	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.018	-0.007	27.622	0.345	0.345	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.006	-0.005	24.588	-0.133	-0.133	0.000	0.000	0.000	0.000
139	A	141	TYR	0	0.017	0.000	25.999	-0.128	-0.128	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.004	0.000	28.783	0.090	0.090	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.012	-0.002	24.815	0.084	0.084	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.034	-0.003	25.329	-0.123	-0.123	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.895	0.955	26.298	10.035	10.035	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.054	-0.032	28.413	0.400	0.400	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.059	-0.021	24.534	0.057	0.057	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.010	0.005	25.875	-0.306	-0.306	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.087	-0.061	24.972	-0.098	-0.098	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.037	-0.007	20.063	-0.506	-0.506	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.018	0.006	19.802	0.515	0.515	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.067	0.016	21.916	-0.423	-0.423	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.834	0.908	17.820	16.894	16.894	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.032	-0.014	16.732	-0.376	-0.376	0.000	0.000	0.000	0.000
153	A	155	PHE	0	0.030	0.024	18.880	-0.627	-0.627	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.014	-0.005	18.936	0.259	0.259	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.002	0.001	21.441	0.103	0.103	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.032	-0.009	21.029	-0.392	-0.392	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.048	0.020	22.811	0.512	0.512	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.783	0.893	16.590	18.329	18.329	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.003	-0.003	22.224	0.140	0.140	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.804	-0.890	24.457	-11.042	-11.042	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.082	0.066	22.875	0.478	0.478	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.023	-0.029	20.041	0.355	0.355	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.875	0.946	24.496	11.358	11.358	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.038	0.024	28.079	0.409	0.409	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.032	0.006	23.204	0.342	0.342	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.056	-0.035	27.377	0.319	0.319	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.046	-0.027	28.812	0.568	0.568	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.043	0.029	30.309	0.356	0.356	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.003	0.026	28.722	0.228	0.228	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.031	-0.015	30.873	0.221	0.221	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.863	0.951	33.698	8.250	8.250	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.028	-0.046	33.093	0.160	0.160	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.012	0.028	34.559	0.136	0.136	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.844	0.939	30.763	9.770	9.770	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.041	0.017	26.479	-0.128	-0.128	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.047	0.010	23.792	-0.096	-0.096	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.049	-0.026	22.024	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.021	-0.016	23.169	-0.194	-0.194	0.000	0.000	0.000	0.000
179	A	181	ILE	0	-0.040	-0.016	25.819	0.300	0.300	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.873	-0.934	24.409	-12.900	-12.900	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.822	0.899	24.952	12.212	12.212	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.013	0.031	26.019	0.445	0.445	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.021	-0.030	25.521	-0.653	-0.653	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.029	-0.024	26.733	0.496	0.496	0.000	0.000	0.000	0.000
185	A	187	TRP	0	-0.048	-0.016	27.946	-0.434	-0.434	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.001	-0.004	30.336	0.189	0.189	0.000	0.000	0.000	0.000
187	A	189	ASN	0	0.035	-0.008	29.719	-0.805	-0.805	0.000	0.000	0.000	0.000
188	A	190	HIS	1	0.823	0.916	27.683	11.602	11.602	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.084	-0.083	29.747	0.083	0.083	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.008	0.001	33.235	-0.105	-0.105	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.050	-0.026	35.720	0.092	0.092	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.045	0.020	31.209	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.031	-0.026	32.665	0.339	0.339	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.031	0.007	30.958	-0.290	-0.290	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.795	-0.875	31.065	-9.197	-9.197	0.000	0.000	0.000	0.000
196	A	198	TYR	0	0.029	-0.006	31.265	-0.197	-0.197	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.718	0.822	33.064	8.950	8.950	0.000	0.000	0.000	0.000
198	A	200	TYR	0	0.055	0.032	30.735	0.168	0.168	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.023	0.003	29.576	-0.200	-0.200	0.000	0.000	0.000	0.000
200	A	202	GLN	0	0.016	0.001	29.250	0.096	0.096	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.009	0.002	28.820	-0.397	-0.397	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.848	-0.928	28.891	-10.322	-10.322	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.005	0.010	30.170	0.261	0.261	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.029	-0.003	31.832	0.309	0.309	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.018	-0.041	33.470	-0.357	-0.357	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.048	0.013	31.490	0.202	0.202	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.874	0.935	34.809	8.326	8.326	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.841	-0.910	37.571	-7.922	-7.922	0.000	0.000	0.000	0.000
209	A	211	MET	0	-0.068	-0.013	34.301	0.139	0.139	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.094	-0.052	35.910	0.142	0.142	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.040	-0.011	39.991	0.194	0.194	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.781	-0.910	42.179	-7.101	-7.101	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.837	-0.916	41.923	-7.836	-7.836	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.032	0.024	42.998	-0.088	-0.088	0.000	0.000	0.000	0.000
215	A	217	TRP	0	0.103	0.062	35.358	-0.141	-0.141	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.056	-0.032	37.983	-0.353	-0.353	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.867	0.904	39.409	7.194	7.194	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.880	-0.928	41.922	-7.297	-7.297	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.013	-0.013	39.621	0.012	0.012	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.077	-0.027	31.985	-0.241	-0.241	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.025	0.011	35.656	-0.219	-0.219	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.006	0.006	36.628	-0.202	-0.202	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.048	-0.029	35.392	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.028	-0.023	30.937	-0.202	-0.202	0.000	0.000	0.000	0.000
225	A	227	GLY	0	-0.005	0.011	33.086	-0.231	-0.231	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.952	0.965	35.207	7.872	7.872	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.986	1.003	31.260	9.938	9.938	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.015	-0.023	32.357	-0.057	-0.057	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.020	0.005	33.132	0.010	0.010	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.035	0.027	35.893	0.148	0.148	0.000	0.000	0.000	0.000
231	A	233	ILE	0	-0.037	-0.023	30.348	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	234	ILE	0	-0.048	-0.013	34.326	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.949	-0.961	36.328	-7.667	-7.667	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.003	0.010	36.509	0.109	0.109	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.871	0.916	30.954	10.217	10.217	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.034	0.039	36.365	0.008	0.008	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.037	-0.028	32.686	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.038	0.001	30.900	0.021	0.021	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.018	-0.007	28.040	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.003	-0.002	26.229	-0.370	-0.370	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.103	0.050	23.500	-0.494	-0.494	0.000	0.000	0.000	0.000
242	A	244	SER	0	0.032	0.009	22.441	-0.414	-0.414	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.035	-0.013	22.774	-0.353	-0.353	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.042	0.020	20.005	-0.523	-0.523	0.000	0.000	0.000	0.000
245	A	247	ASN	0	0.030	0.024	18.327	-1.062	-1.062	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.022	-0.008	17.795	-0.792	-0.792	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.056	0.016	18.112	-0.436	-0.436	0.000	0.000	0.000	0.000
248	A	250	ILE	0	-0.006	0.000	12.782	-0.851	-0.851	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.797	-0.897	13.472	-19.496	-19.496	0.000	0.000	0.000	0.000
250	A	252	HIS	0	-0.040	-0.022	14.695	-0.337	-0.337	0.000	0.000	0.000	0.000
251	A	253	ILE	0	0.001	-0.014	10.672	-0.308	-0.308	0.000	0.000	0.000	0.000
252	A	254	HIS	0	0.017	0.020	9.387	-2.993	-2.993	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.776	-0.883	10.260	-22.342	-22.342	0.000	0.000	0.000	0.000
254	A	256	TRP	0	-0.060	-0.005	12.661	-0.334	-0.334	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.034	-0.040	6.783	0.397	0.397	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.026	-0.008	4.951	-2.664	-2.664	0.000	0.000	0.000	0.000
257	A	259	GLY	0	-0.017	0.018	8.426	0.499	0.499	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.073	-0.054	11.922	-0.320	-0.320	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.018	0.006	14.215	1.042	1.042	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.023	0.020	15.776	0.874	0.874	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.876	0.950	17.515	18.164	18.164	0.000	0.000	0.000	0.000
262	A	264	TRP	0	0.008	0.001	19.502	-0.323	-0.323	0.000	0.000	0.000	0.000
263	A	265	THR	0	-0.039	-0.032	17.958	0.100	0.100	0.000	0.000	0.000	0.000
264	A	266	THR	0	0.009	0.003	21.189	0.579	0.579	0.000	0.000	0.000	0.000
265	A	267	MET	0	-0.066	-0.019	17.052	-0.770	-0.770	0.000	0.000	0.000	0.000
266	A	268	GLY	0	0.043	0.031	21.946	0.601	0.601	0.000	0.000	0.000	0.000
267	A	269	ILE	0	-0.003	-0.011	21.447	-0.626	-0.626	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.038	0.020	23.575	0.617	0.617	0.000	0.000	0.000	0.000
269	A	271	SER	0	-0.053	-0.027	26.552	-0.264	-0.264	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.797	-0.868	27.493	-11.157	-11.157	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.040	0.011	29.514	0.239	0.239	0.000	0.000	0.000	0.000
272	A	274	SER	0	-0.060	-0.051	29.347	0.319	0.319	0.000	0.000	0.000	0.000
273	A	275	TYR	0	-0.085	-0.088	29.540	0.112	0.112	0.000	0.000	0.000	0.000
274	A	276	GLY	0	0.010	0.023	34.226	0.172	0.172	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.036	0.001	31.999	0.205	0.205	0.000	0.000	0.000	0.000
276	A	278	PRO	0	0.022	0.010	33.899	-0.151	-0.151	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.889	-0.948	32.018	-9.698	-9.698	0.000	0.000	0.000	0.000
278	A	280	GLY	0	-0.072	-0.034	30.072	0.207	0.207	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.005	-0.008	30.361	-0.167	-0.167	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.025	-0.002	25.354	-0.237	-0.237	0.000	0.000	0.000	0.000
281	A	283	PHE	0	0.031	0.002	27.690	0.380	0.380	0.000	0.000	0.000	0.000
282	A	284	GLY	0	-0.003	0.008	26.258	-0.487	-0.487	0.000	0.000	0.000	0.000
283	A	285	PHE	0	0.050	0.016	25.503	0.570	0.570	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.007	0.019	24.547	-0.602	-0.602	0.000	0.000	0.000	0.000
285	A	287	VAL	0	-0.015	-0.022	19.590	0.116	0.116	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.019	-0.004	19.103	-0.127	-0.127	0.000	0.000	0.000	0.000
287	A	289	THR	0	-0.031	-0.052	13.869	0.542	0.542	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.879	-0.947	12.961	-19.792	-19.792	0.000	0.000	0.000	0.000
289	A	291	ASN	0	-0.042	-0.018	10.356	-0.763	-0.763	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.035	0.034	11.104	0.158	0.158	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.841	-0.901	11.645	-17.250	-17.250	0.000	0.000	0.000	0.000
292	A	294	TYR	0	-0.010	-0.036	15.401	-0.060	-0.060	0.000	0.000	0.000	0.000
293	A	295	LYS	1	0.954	0.975	18.096	14.426	14.426	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.039	0.021	21.304	-0.166	-0.166	0.000	0.000	0.000	0.000
295	A	297	VAL	0	-0.016	0.003	24.050	0.113	0.113	0.000	0.000	0.000	0.000
296	A	298	GLN	0	-0.011	-0.009	26.122	0.639	0.639	0.000	0.000	0.000	0.000
297	A	299	GLY	0	0.006	0.001	29.485	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.054	-0.004	29.104	0.227	0.227	0.000	0.000	0.000	0.000
299	A	301	SER	0	0.030	0.012	33.301	0.206	0.206	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.019	0.019	34.302	-0.183	-0.183	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.789	-0.855	38.112	-7.945	-7.945	0.000	0.000	0.000	0.000
302	A	304	ALA	0	0.065	0.007	41.201	-0.072	-0.072	0.000	0.000	0.000	0.000
303	A	305	PHE	0	-0.011	-0.004	39.109	0.033	0.033	0.000	0.000	0.000	0.000
304	A	306	SER	0	0.006	-0.025	37.165	-0.177	-0.177	0.000	0.000	0.000	0.000
305	A	307	GLN	0	-0.005	-0.005	38.505	-0.231	-0.231	0.000	0.000	0.000	0.000
306	A	308	GLU	-1	-0.858	-0.924	40.378	-7.297	-7.297	0.000	0.000	0.000	0.000
307	A	309	ARG	1	0.816	0.916	36.705	8.481	8.481	0.000	0.000	0.000	0.000
308	A	310	ILE	0	0.004	-0.004	34.781	-0.143	-0.143	0.000	0.000	0.000	0.000
309	A	311	ASN	0	0.006	0.003	37.158	-0.262	-0.262	0.000	0.000	0.000	0.000
310	A	312	VAL	0	-0.001	0.005	39.646	0.016	0.016	0.000	0.000	0.000	0.000
311	A	313	THR	0	-0.003	0.002	34.325	-0.154	-0.154	0.000	0.000	0.000	0.000
312	A	314	LEU	0	-0.004	-0.003	35.127	-0.135	-0.135	0.000	0.000	0.000	0.000
313	A	315	ASN	0	-0.022	-0.021	36.857	0.096	0.096	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.779	-0.832	36.180	-8.895	-8.895	0.000	0.000	0.000	0.000
315	A	317	LEU	0	-0.014	-0.017	31.928	-0.063	-0.063	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.013	-0.003	35.718	-0.050	-0.050	0.000	0.000	0.000	0.000
317	A	319	GLU	-1	-0.855	-0.900	38.366	-7.606	-7.606	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.886	-0.932	34.386	-9.232	-9.232	0.000	0.000	0.000	0.000
319	A	321	GLN	0	0.018	0.019	35.218	-0.228	-0.228	0.000	0.000	0.000	0.000
320	A	322	ASN	0	-0.049	-0.027	36.712	0.122	0.122	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.011	0.008	39.745	0.127	0.127	0.000	0.000	0.000	0.000
322	A	324	VAL	0	-0.012	-0.013	34.507	0.000	0.000	0.000	0.000	0.000	0.000
323	A	325	GLN	0	-0.023	-0.009	36.353	-0.070	-0.070	0.000	0.000	0.000	0.000
324	A	326	HIS	0	-0.023	-0.022	38.706	-0.077	-0.077	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.071	-0.023	36.711	0.041	0.041	0.000	0.000	0.000	0.000
326	A	328	LEU	0	-0.073	-0.039	32.568	-0.247	-0.247	0.000	0.000	0.000	0.000
327	A	329	GLY	0	-0.020	0.011	36.309	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)