FMO DATABASE

FMODB ID: G6G81

Calculation Name: 4Y9S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y9S

Chain ID: A

ChEMBL ID:

UniProt ID: Q41415

Base Structure: X-ray

Registration Date: 2023-09-19

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5183402.573962
FMO2-HF: Nuclear repulsion	5059349.278896
FMO2-HF: Total energy	-124053.295066
FMO2-MP2: Total energy	-124424.071735

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: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.
-218.505	-222.764	33.372	-16.868	-12.244	-0.177

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 : 0.839 / q_NPA : 0.888

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	ILE	0	0.000	-0.002	3.011	-7.136	-4.079	0.261	-1.676	-1.641	0.000
4	A	5	GLU	-1	-0.866	-0.935	3.803	-34.818	-34.492	0.001	-0.038	-0.289	0.000
5	A	6	HIS	1	0.819	0.891	6.372	26.701	26.701	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.851	0.931	8.922	30.583	30.583	0.000	0.000	0.000	0.000
7	A	8	MET	0	0.001	0.021	13.139	0.329	0.329	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.006	-0.006	15.666	-0.517	-0.517	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.010	0.016	18.385	0.643	0.643	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.001	-0.010	20.094	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.038	-0.037	23.194	0.579	0.579	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.006	0.005	26.813	0.363	0.363	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.060	-0.020	24.419	0.303	0.303	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.013	-0.013	21.230	-0.744	-0.744	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.005	0.007	18.605	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	HIS	0	0.014	-0.007	13.992	-2.095	-2.095	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.017	-0.013	12.447	0.453	0.453	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.002	0.007	10.431	-1.120	-1.120	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.779	-0.888	6.729	-32.922	-32.922	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.027	-0.024	2.680	-3.787	-3.073	0.508	-0.270	-0.952	-0.002
21	A	22	GLY	0	0.058	0.045	3.531	5.411	5.691	0.002	-0.042	-0.240	0.000
22	A	23	GLU	-1	-0.817	-0.887	1.728	-155.410	-164.046	32.600	-14.842	-9.122	-0.175
23	A	24	GLY	0	0.026	0.015	5.461	3.288	3.288	0.000	0.000	0.000	0.000
24	A	25	PRO	0	-0.029	-0.017	9.254	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.004	-0.029	11.584	-1.849	-1.849	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.053	-0.024	12.347	2.276	2.276	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.004	0.007	13.471	-1.281	-1.281	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.017	-0.018	12.866	0.948	0.948	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.000	-0.007	16.741	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.003	0.014	19.012	0.137	0.137	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.034	0.006	20.980	0.278	0.278	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.011	0.019	24.412	-0.243	-0.243	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.041	-0.009	26.445	0.051	0.051	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.789	-0.873	21.207	-13.653	-13.653	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.044	0.016	18.483	0.131	0.131	0.000	0.000	0.000	0.000
36	A	37	TRP	0	0.024	-0.010	10.789	-1.095	-1.095	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.022	0.006	14.162	-0.677	-0.677	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.027	-0.028	15.366	-0.119	-0.119	0.000	0.000	0.000	0.000
39	A	40	TRP	0	-0.022	-0.010	14.156	0.429	0.429	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.727	0.848	11.459	14.657	14.657	0.000	0.000	0.000	0.000
41	A	42	HIS	0	0.038	0.022	10.895	-2.278	-2.278	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.002	-0.010	11.887	-1.255	-1.255	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.033	-0.025	8.503	-0.520	-0.520	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.038	0.023	6.674	-2.782	-2.782	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.013	0.008	8.134	-0.874	-0.874	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.003	-0.004	10.976	0.696	0.696	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.006	0.018	5.791	-0.793	-0.793	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.893	-0.944	7.178	-25.999	-25.999	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.719	0.847	8.146	23.336	23.336	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.010	0.017	9.683	1.992	1.992	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.032	-0.045	9.681	1.513	1.513	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.753	0.871	7.317	27.083	27.083	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.016	0.014	8.411	4.137	4.137	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.018	-0.016	9.181	-2.293	-2.293	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.045	0.008	11.746	1.993	1.993	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.013	0.004	14.075	-0.558	-0.558	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.766	-0.854	16.658	-15.996	-15.996	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.014	0.007	19.167	0.111	0.111	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.769	0.851	22.445	11.320	11.320	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.010	0.013	25.404	0.419	0.419	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.012	0.018	22.640	0.454	0.454	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.056	0.005	20.375	-0.368	-0.368	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.829	-0.884	18.359	-14.416	-14.416	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.069	-0.038	20.438	-0.276	-0.276	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.004	0.001	21.782	0.702	0.702	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.030	0.004	24.804	-0.208	-0.208	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.005	0.006	27.885	0.348	0.348	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.008	0.011	29.801	0.043	0.043	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.058	0.016	29.533	0.185	0.185	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.007	0.010	33.403	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.779	-0.842	35.987	-8.123	-8.123	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.062	0.017	35.440	-0.240	-0.240	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.046	-0.044	35.828	-0.159	-0.159	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.795	0.876	33.489	8.459	8.459	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.018	0.002	29.439	-0.431	-0.431	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.028	0.034	32.355	-0.172	-0.172	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.004	-0.018	30.290	-0.294	-0.294	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.008	-0.001	30.999	-0.299	-0.299	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.023	-0.010	30.463	-0.190	-0.190	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.015	0.016	27.312	-0.411	-0.411	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.008	-0.006	26.154	-0.536	-0.536	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.027	0.021	26.062	-0.394	-0.394	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.759	-0.848	24.017	-12.371	-12.371	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.002	0.004	21.102	-0.689	-0.689	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.015	-0.009	21.297	-0.636	-0.636	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.011	-0.008	22.143	-0.434	-0.434	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.016	0.005	16.512	-0.488	-0.488	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.006	-0.007	17.050	-0.996	-0.996	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.777	-0.891	18.049	-14.479	-14.479	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.023	0.003	18.393	-0.238	-0.238	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.047	-0.028	13.212	-1.001	-1.001	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.008	-0.001	13.151	-2.346	-2.346	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.023	0.027	14.856	0.781	0.781	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.031	-0.017	13.793	1.751	1.751	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.803	-0.863	13.501	-22.519	-22.519	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.935	-0.959	17.527	-13.086	-13.086	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.804	0.896	20.226	13.148	13.148	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.025	0.013	16.262	-0.892	-0.892	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.003	0.005	15.902	1.148	1.148	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.001	0.003	17.589	-0.667	-0.667	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.014	0.013	17.664	0.655	0.655	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.011	0.011	19.695	-0.400	-0.400	0.000	0.000	0.000	0.000
103	A	104	HIS	1	0.873	0.908	21.960	12.462	12.462	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.734	-0.853	24.159	-10.846	-10.846	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.009	-0.022	27.315	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.046	0.026	23.597	0.067	0.067	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.023	-0.005	24.569	-0.158	-0.158	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.000	0.000	26.390	0.233	0.233	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.011	0.010	25.382	0.328	0.328	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.026	0.017	24.406	0.122	0.122	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.030	-0.031	26.213	0.051	0.051	0.000	0.000	0.000	0.000
112	A	113	HIS	1	0.845	0.915	29.770	10.109	10.109	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.039	0.021	22.971	0.198	0.198	0.000	0.000	0.000	0.000
114	A	115	CYS	0	-0.034	-0.014	26.750	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.042	-0.009	28.740	0.314	0.314	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.064	-0.037	30.068	0.308	0.308	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.782	0.867	25.362	12.209	12.209	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.027	0.023	26.658	-0.525	-0.525	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.828	-0.900	26.790	-12.069	-12.069	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.895	0.955	20.018	14.684	14.684	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.028	-0.008	21.562	-0.798	-0.798	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.794	0.909	15.933	19.662	19.662	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.010	-0.006	21.844	0.624	0.624	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.012	-0.012	21.818	-0.733	-0.733	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.022	-0.010	21.465	0.434	0.434	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.030	0.010	22.796	-0.804	-0.804	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.002	-0.001	21.339	0.239	0.239	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.052	-0.049	25.835	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.018	0.007	28.769	0.377	0.377	0.000	0.000	0.000	0.000
130	A	131	HIS	0	0.034	0.034	30.242	-0.456	-0.456	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.018	-0.013	32.845	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.007	-0.007	34.267	0.192	0.192	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.856	0.913	36.825	7.810	7.810	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.861	0.934	39.913	7.569	7.569	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.062	0.039	41.751	0.268	0.268	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.003	-0.003	44.867	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.896	0.941	47.618	6.210	6.210	0.000	0.000	0.000	0.000
138	A	139	MET	0	0.000	0.020	46.170	0.133	0.133	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.005	-0.021	42.101	-0.341	-0.341	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.027	-0.003	37.592	0.091	0.091	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.005	0.007	39.928	0.041	0.041	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.825	-0.901	42.000	-6.729	-6.729	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.005	-0.005	44.359	0.123	0.123	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.020	0.006	38.584	0.065	0.065	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.856	0.910	43.145	6.808	6.808	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.044	-0.023	45.625	0.128	0.128	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.064	-0.019	44.369	0.109	0.109	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.010	-0.016	41.649	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.060	0.040	45.722	0.014	0.014	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.889	-0.949	45.615	-6.610	-6.610	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.792	-0.903	44.702	-6.802	-6.802	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.026	0.023	38.808	-0.158	-0.158	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.023	-0.002	33.628	0.074	0.074	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.003	0.010	35.837	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.027	-0.023	38.661	0.068	0.068	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.773	0.864	40.550	7.242	7.242	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.001	-0.009	33.285	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.072	-0.041	38.703	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.027	0.015	40.752	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.006	-0.012	39.266	-0.128	-0.128	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.025	0.021	38.723	0.197	0.197	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.803	-0.874	39.908	-6.920	-6.920	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.017	0.014	36.154	0.069	0.069	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.722	-0.828	35.010	-8.605	-8.605	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.010	-0.005	37.026	-0.037	-0.037	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.790	-0.883	39.543	-7.093	-7.093	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.007	-0.020	33.668	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.001	0.014	36.455	-0.094	-0.094	0.000	0.000	0.000	0.000
169	A	170	PRO	0	-0.050	-0.021	37.292	-0.071	-0.071	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.049	-0.021	35.890	0.062	0.062	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.051	0.040	33.592	-0.101	-0.101	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.008	-0.010	28.929	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.815	0.878	26.625	10.413	10.413	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.016	-0.010	29.387	-0.159	-0.159	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.007	0.009	31.733	0.031	0.031	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.002	0.004	25.708	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.884	0.936	28.257	9.881	9.881	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.816	0.917	29.503	8.005	8.005	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.010	-0.004	29.078	0.072	0.072	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.023	-0.019	24.251	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.071	-0.060	27.761	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.030	-0.013	29.582	0.220	0.220	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.773	0.854	28.998	9.443	9.443	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.867	-0.916	33.905	-7.547	-7.547	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.014	0.011	36.585	-0.154	-0.154	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.016	-0.002	37.971	0.024	0.024	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.035	-0.014	37.311	-0.230	-0.230	0.000	0.000	0.000	0.000
188	A	189	PHE	0	0.024	0.016	32.081	0.133	0.133	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.019	0.004	37.834	0.122	0.122	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.003	-0.009	34.927	-0.136	-0.136	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.018	0.012	41.141	0.029	0.029	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.814	0.899	44.543	6.630	6.630	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.016	0.000	45.010	0.155	0.155	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.788	0.873	44.537	6.565	6.565	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.004	0.008	40.524	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.031	-0.029	35.479	-0.140	-0.140	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.800	-0.887	39.487	-6.642	-6.642	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.062	-0.022	42.441	0.056	0.056	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.019	0.005	36.312	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.017	0.017	39.075	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.838	-0.900	36.433	-8.288	-8.288	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.018	-0.001	34.180	0.159	0.159	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.004	-0.014	35.278	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.084	0.043	31.217	-0.196	-0.196	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.027	0.027	30.713	-0.320	-0.320	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.014	0.001	29.528	-0.317	-0.317	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.030	-0.035	28.073	-0.151	-0.151	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.046	-0.037	26.161	-0.391	-0.391	0.000	0.000	0.000	0.000
209	A	210	TRP	0	-0.026	0.001	22.411	-0.385	-0.385	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.022	0.003	21.521	-0.593	-0.593	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.021	-0.046	19.779	0.452	0.452	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.775	-0.895	22.382	-10.441	-10.441	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.923	-0.954	16.188	-15.587	-15.587	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.766	-0.839	17.612	-14.872	-14.872	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.024	-0.010	19.828	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.794	-0.900	22.592	-11.034	-11.034	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.024	0.012	15.712	-0.238	-0.238	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.012	-0.032	19.409	-0.205	-0.205	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.006	0.000	22.389	0.253	0.253	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.020	-0.027	22.560	0.483	0.483	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.779	0.875	19.160	14.399	14.399	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.012	-0.016	23.109	0.140	0.140	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.864	-0.937	26.427	-9.367	-9.367	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.067	-0.007	21.998	0.016	0.016	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.057	-0.039	24.749	0.059	0.059	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.016	0.027	27.591	0.332	0.332	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.035	0.006	28.902	-0.314	-0.314	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.033	-0.031	30.939	-0.114	-0.114	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.009	0.000	29.226	0.087	0.087	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.033	0.014	27.509	-0.043	-0.043	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.006	-0.007	29.059	0.067	0.067	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.010	-0.027	32.402	0.420	0.420	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.016	-0.022	26.472	0.055	0.055	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.001	-0.018	31.028	0.259	0.259	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.730	0.854	35.039	8.687	8.687	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.010	0.020	34.918	0.225	0.225	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.044	-0.022	35.218	0.049	0.049	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.019	0.013	37.928	0.048	0.048	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.079	0.043	37.701	0.017	0.017	0.000	0.000	0.000	0.000
240	A	241	ASN	0	0.022	0.019	34.467	-0.091	-0.091	0.000	0.000	0.000	0.000
241	A	242	TRP	0	0.016	0.021	37.925	-0.071	-0.071	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.923	-0.950	40.779	-7.189	-7.189	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.010	-0.014	37.372	0.026	0.026	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.039	-0.048	36.094	-0.124	-0.124	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.008	0.014	38.983	0.004	0.004	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.007	0.000	39.820	0.110	0.110	0.000	0.000	0.000	0.000
247	A	248	TRP	0	0.008	0.010	35.173	0.023	0.023	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.051	-0.046	39.589	-0.065	-0.065	0.000	0.000	0.000	0.000
249	A	250	GLY	0	-0.007	0.002	41.811	0.161	0.161	0.000	0.000	0.000	0.000
250	A	251	ALA	0	-0.050	-0.009	37.365	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	252	GLN	0	-0.021	-0.027	36.717	0.007	0.007	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.004	0.011	30.298	-0.122	-0.122	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.859	0.917	31.917	8.916	8.916	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.046	0.034	25.706	-0.084	-0.084	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.012	0.014	26.035	0.295	0.295	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.004	-0.013	26.238	-0.538	-0.538	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.839	0.928	23.999	13.032	13.032	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.004	-0.012	26.787	-0.251	-0.251	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.001	0.001	23.726	0.119	0.119	0.000	0.000	0.000	0.000
260	A	261	VAL	0	0.000	0.001	27.749	-0.180	-0.180	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.041	0.033	29.587	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.867	-0.932	30.267	-8.274	-8.274	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.011	-0.018	33.135	0.252	0.252	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.842	-0.892	30.086	-9.996	-9.996	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.062	0.034	32.885	0.245	0.245	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.032	-0.016	31.936	0.256	0.256	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.059	-0.057	33.930	0.239	0.239	0.000	0.000	0.000	0.000
268	A	269	HIS	0	-0.016	-0.022	35.788	0.351	0.351	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.014	0.016	36.978	0.218	0.218	0.000	0.000	0.000	0.000
270	A	271	PRO	0	-0.002	-0.011	40.398	-0.029	-0.029	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.017	0.018	43.465	0.002	0.002	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.018	0.003	37.736	-0.082	-0.082	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.906	0.958	37.702	8.006	8.006	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.873	-0.946	39.755	-7.411	-7.411	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.093	-0.074	36.744	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.036	-0.024	34.912	-0.097	-0.097	0.000	0.000	0.000	0.000
277	A	278	HIS	0	0.034	0.038	35.509	-0.178	-0.178	0.000	0.000	0.000	0.000
278	A	279	ASN	0	-0.016	0.004	39.552	0.021	0.021	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.016	0.004	40.889	0.152	0.152	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.039	-0.025	41.303	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	282	PHE	0	0.017	0.004	31.758	-0.072	-0.072	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.853	0.908	34.925	8.997	8.997	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.932	0.967	37.917	7.259	7.259	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.742	-0.813	37.392	-8.065	-8.065	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.001	0.002	31.786	-0.200	-0.200	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.028	0.015	34.736	-0.072	-0.072	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.038	-0.007	30.586	0.109	0.109	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.013	0.008	30.808	-0.401	-0.401	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.805	-0.893	27.983	-11.194	-11.194	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.959	-0.982	31.653	-8.912	-8.912	0.000	0.000	0.000	0.000
291	A	292	VAL	0	-0.044	-0.020	31.118	-0.322	-0.322	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.009	0.000	27.121	0.198	0.198	0.000	0.000	0.000	0.000
293	A	294	VAL	0	0.022	0.006	29.780	-0.193	-0.193	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.049	-0.036	25.103	-0.037	-0.037	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.890	-0.950	29.588	-8.697	-8.697	0.000	0.000	0.000	0.000
296	A	297	GLY	0	-0.006	-0.004	30.664	-0.273	-0.273	0.000	0.000	0.000	0.000
297	A	298	ALA	0	-0.070	-0.027	27.761	-0.071	-0.071	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.000	-0.017	28.831	0.333	0.333	0.000	0.000	0.000	0.000
299	A	300	ASN	0	0.038	0.017	28.919	-0.206	-0.206	0.000	0.000	0.000	0.000
300	A	301	PHE	0	0.003	0.005	24.142	-0.266	-0.266	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.064	0.035	23.536	-0.519	-0.519	0.000	0.000	0.000	0.000
302	A	303	SER	0	0.012	0.009	19.058	0.010	0.010	0.000	0.000	0.000	0.000
303	A	304	GLN	0	0.030	0.018	18.794	-0.955	-0.955	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.732	-0.843	20.324	-10.620	-10.620	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.811	0.886	22.530	11.715	11.715	0.000	0.000	0.000	0.000
306	A	307	PRO	0	0.047	0.033	16.871	-0.245	-0.245	0.000	0.000	0.000	0.000
307	A	308	HIS	0	0.028	0.024	17.662	-1.277	-1.277	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.792	-0.880	18.690	-12.509	-12.509	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.005	0.003	19.108	-0.136	-0.136	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.017	-0.032	15.029	-0.638	-0.638	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.819	0.899	17.057	13.125	13.125	0.000	0.000	0.000	0.000
312	A	313	HIS	0	0.071	0.035	18.938	-0.102	-0.102	0.000	0.000	0.000	0.000
313	A	314	ILE	0	0.026	0.025	17.019	0.344	0.344	0.000	0.000	0.000	0.000
314	A	315	TYR	0	0.015	0.012	15.062	0.542	0.542	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.817	-0.906	18.185	-13.789	-13.789	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.060	-0.031	21.420	0.694	0.694	0.000	0.000	0.000	0.000
317	A	318	ILE	0	0.006	-0.005	15.774	0.374	0.374	0.000	0.000	0.000	0.000
318	A	319	GLN	0	0.020	0.022	17.291	-0.920	-0.920	0.000	0.000	0.000	0.000
319	A	320	LYS	1	0.747	0.880	20.466	12.374	12.374	0.000	0.000	0.000	0.000
320	A	321	PHE	0	-0.044	-0.010	21.125	0.433	0.433	0.000	0.000	0.000	0.000

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