FMO DATABASE

FMODB ID: QVVZY

Calculation Name: 5NCK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NCK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RDN7

Base Structure: X-ray

Registration Date: 2023-09-21

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	291
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3965927.56893
FMO2-HF: Nuclear repulsion	3855386.530975
FMO2-HF: Total energy	-110541.037955
FMO2-MP2: Total energy	-110867.342731

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:1:MET)

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

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.
-8.886	-5.755	16.543	-7.283	-12.388	-0.047

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	3	ILE	0	0.015	0.019	3.582	-2.588	0.958	-0.002	-1.971	-1.572	0.006
4	A	4	LEU	0	-0.012	0.016	6.324	0.141	0.141	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.004	0.012	8.926	0.205	0.205	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.018	-0.032	12.216	0.071	0.071	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.901	-0.947	15.644	-0.501	-0.501	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.019	-0.029	18.916	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.128	0.068	21.893	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.028	-0.006	25.177	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.027	-0.015	28.021	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.079	-0.027	24.167	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.044	0.039	19.092	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.860	0.937	18.675	0.619	0.619	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.033	-0.001	13.997	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.046	0.019	12.440	0.091	0.091	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.019	0.017	6.198	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	-0.003	8.524	0.277	0.277	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.056	0.020	6.104	-0.588	-0.588	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.076	0.011	2.129	-2.389	-1.641	3.754	-1.466	-3.036	-0.017
21	A	21	ASP	-1	-0.957	-0.963	6.162	-1.166	-1.166	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.003	0.003	9.244	0.321	0.321	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.930	0.952	10.133	1.316	1.316	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.001	-0.002	10.514	-0.278	-0.278	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.030	-0.009	6.769	0.078	0.078	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.021	-0.033	11.268	0.105	0.105	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.062	-0.031	13.360	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.870	-0.918	16.092	-0.526	-0.526	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.931	0.939	18.272	0.375	0.375	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.011	0.015	20.680	0.029	0.029	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.990	0.983	22.940	0.228	0.228	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.002	-0.030	24.930	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.899	-0.969	25.954	-0.197	-0.197	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.065	0.032	28.821	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.035	0.009	29.774	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.910	0.958	29.663	0.174	0.174	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.008	0.010	30.176	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.021	0.007	24.650	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.048	0.012	25.394	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.006	-0.003	25.184	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.014	0.016	22.060	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.004	-0.007	20.991	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.007	0.007	20.290	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.828	0.935	20.318	0.248	0.248	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.028	0.014	15.706	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.806	-0.852	15.809	-0.303	-0.303	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.023	-0.023	16.065	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.040	-0.010	13.362	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.016	-0.004	9.156	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.877	0.912	11.312	0.183	0.183	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.916	0.978	10.851	0.698	0.698	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.006	0.005	8.368	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.920	0.984	7.264	-0.246	-0.246	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.882	-0.955	6.721	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.067	-0.033	4.615	0.267	0.487	-0.001	-0.049	-0.170	0.000
56	A	56	ASN	0	-0.042	-0.013	2.241	-3.780	-3.643	3.410	-1.175	-2.372	-0.011
57	A	57	PRO	0	-0.034	-0.008	2.300	-2.103	-3.343	5.595	-1.635	-2.720	-0.020
58	A	58	VAL	0	0.042	-0.001	2.103	0.433	0.018	3.788	-0.970	-2.402	-0.005
59	A	59	GLY	0	0.030	0.005	4.607	0.410	0.545	-0.001	-0.017	-0.116	0.000
60	A	60	ILE	0	-0.030	-0.011	8.085	-0.296	-0.296	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.006	-0.003	10.929	0.135	0.135	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.040	-0.028	12.688	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.035	0.013	16.261	0.045	0.045	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.001	-0.008	19.052	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.012	0.011	22.149	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.010	-0.006	25.819	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.040	-0.046	27.622	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.012	-0.011	22.798	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.038	0.036	25.429	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.036	0.005	21.964	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.056	-0.015	20.806	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.038	-0.020	21.368	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.009	0.014	20.485	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.890	0.937	21.432	0.161	0.161	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.020	0.023	24.796	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.043	-0.026	26.934	0.019	0.019	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.045	0.023	30.226	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.024	0.023	30.851	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.012	-0.010	32.932	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.035	0.028	33.146	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.005	-0.004	29.487	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.041	-0.010	26.779	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.036	0.020	30.927	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.004	-0.013	30.568	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	TRP	0	-0.008	0.003	22.190	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.028	0.009	28.150	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.002	0.002	29.680	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.036	-0.025	24.193	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.032	-0.023	23.192	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.072	0.029	19.178	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.044	0.033	17.294	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.968	0.989	18.539	0.127	0.127	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.010	0.002	20.540	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.025	-0.021	15.774	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.828	-0.914	14.990	-0.274	-0.274	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.964	-0.962	16.474	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.876	0.951	17.565	0.235	0.235	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.066	-0.093	12.472	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.032	0.006	12.608	0.027	0.027	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.004	-0.003	7.915	0.049	0.049	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.014	0.016	9.258	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.037	-0.021	11.185	-0.143	-0.143	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.029	-0.014	13.549	0.063	0.063	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.014	0.000	15.681	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.732	-0.870	18.714	-0.323	-0.323	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.002	-0.002	20.669	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.837	-0.924	22.403	-0.410	-0.410	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.040	0.005	23.065	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.006	-0.008	22.806	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.061	0.001	18.910	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.029	0.011	19.773	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.009	0.007	21.752	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.004	-0.003	18.063	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.032	0.018	17.282	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.770	-0.908	18.359	-0.470	-0.470	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.866	0.952	19.255	0.419	0.419	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.055	0.000	9.500	0.032	0.032	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.012	-0.013	14.102	0.023	0.023	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.001	0.012	17.329	0.019	0.019	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.099	-0.063	20.766	0.026	0.026	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.029	0.002	22.689	0.034	0.034	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.871	0.968	17.772	0.440	0.440	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.895	-0.955	21.085	-0.327	-0.327	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.055	-0.015	23.734	0.036	0.036	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.014	-0.002	24.148	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.022	-0.011	26.023	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.007	-0.004	23.362	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.025	0.026	28.978	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.050	-0.008	26.511	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.038	0.011	28.701	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.013	-0.006	26.896	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.030	0.006	30.117	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.023	0.022	31.924	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.006	-0.031	32.507	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.045	0.026	33.403	0.014	0.014	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.065	-0.047	33.650	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.013	0.013	30.856	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.010	-0.024	29.773	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.032	0.035	26.314	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.034	-0.017	27.341	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.005	0.009	22.777	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.025	0.000	26.662	0.017	0.017	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.005	-0.006	27.219	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.007	-0.020	22.655	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.014	0.010	21.881	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.015	-0.006	21.845	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.012	-0.004	24.212	0.016	0.016	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.922	0.949	20.417	0.334	0.334	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.028	0.016	27.899	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.907	-0.955	30.566	-0.148	-0.148	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.027	-0.012	32.169	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.063	-0.050	26.801	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.016	0.021	28.905	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.017	-0.012	30.747	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.029	0.012	30.710	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.844	-0.897	32.162	-0.200	-0.200	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.002	-0.022	32.082	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.042	0.024	35.386	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	HIS	1	0.907	0.958	36.247	0.169	0.169	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.018	0.011	38.934	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.002	-0.003	41.557	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.005	0.009	43.807	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.984	0.972	46.558	0.090	0.090	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.886	0.952	48.224	0.111	0.111	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.035	0.024	47.694	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.889	-0.945	41.578	-0.140	-0.140	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.025	0.003	37.699	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.819	-0.912	35.591	-0.186	-0.186	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.053	-0.015	39.481	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.047	-0.038	42.564	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.037	0.021	40.354	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.003	0.021	36.595	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.023	-0.020	35.232	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.005	0.003	37.275	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.010	0.016	39.014	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.030	0.029	40.298	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.020	-0.015	38.458	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.811	0.905	42.651	0.132	0.132	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.003	0.007	44.951	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.044	0.011	45.492	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.876	0.967	46.433	0.112	0.112	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.919	-0.972	48.206	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.810	0.898	50.651	0.108	0.108	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.042	0.023	49.908	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.032	-0.010	51.715	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.889	0.933	48.120	0.097	0.097	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.004	-0.008	42.806	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.020	0.023	43.083	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.047	0.021	37.541	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.037	0.019	37.804	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.933	0.967	36.732	0.174	0.174	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.885	-0.959	38.661	-0.139	-0.139	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.026	0.002	41.542	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.042	0.003	39.977	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.900	-0.956	41.062	-0.150	-0.150	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.049	-0.031	43.404	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.790	-0.898	44.591	-0.126	-0.126	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.887	0.939	39.757	0.158	0.158	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.904	0.968	46.098	0.105	0.105	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.920	-0.966	49.173	-0.095	-0.095	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.050	-0.009	50.466	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.048	0.020	51.430	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.879	-0.951	52.450	-0.096	-0.096	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.001	-0.023	47.067	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.033	0.028	48.004	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.939	-0.959	49.298	-0.092	-0.092	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.024	-0.010	46.658	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.015	-0.007	43.444	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.019	-0.016	45.387	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.840	-0.897	47.567	-0.106	-0.106	0.000	0.000	0.000	0.000
211	A	211	TRP	0	-0.054	-0.035	38.184	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.002	-0.010	42.080	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.842	-0.885	43.648	-0.119	-0.119	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.011	0.002	44.267	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.004	-0.005	37.505	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.004	-0.011	40.939	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.837	-0.893	42.542	-0.114	-0.114	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.017	0.012	41.294	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.022	-0.024	36.429	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.038	-0.029	39.762	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.021	0.012	42.261	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.015	-0.002	35.724	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.012	-0.011	38.455	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.005	0.002	39.777	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.085	-0.025	39.201	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.007	-0.019	33.935	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.047	-0.016	37.251	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.020	0.002	33.958	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.067	0.028	33.439	0.006	0.006	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.003	-0.006	30.180	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.033	0.017	31.526	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.012	-0.001	25.694	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.016	0.013	29.712	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.048	0.014	28.317	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.020	0.014	28.979	0.011	0.011	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.046	0.012	30.097	0.013	0.013	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.018	0.020	32.851	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.011	-0.002	31.650	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.972	-0.984	29.304	-0.297	-0.297	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.068	-0.040	32.344	0.011	0.011	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.008	0.017	33.066	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.930	-0.977	34.013	-0.155	-0.155	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.058	0.027	35.816	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.016	-0.002	36.894	0.009	0.009	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.013	0.003	33.409	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.005	0.004	37.081	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.870	0.923	39.909	0.141	0.141	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.005	0.011	37.346	0.005	0.005	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.965	0.995	38.960	0.140	0.140	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.041	-0.029	40.744	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.059	-0.047	43.912	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.031	0.009	39.546	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.011	-0.012	40.057	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.901	0.964	44.967	0.106	0.106	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.810	0.901	45.901	0.123	0.123	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.017	0.004	42.127	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.025	0.014	46.240	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.023	-0.014	45.826	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.020	0.002	44.899	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.011	0.020	41.905	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.876	0.925	40.914	0.099	0.099	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.969	-0.974	41.474	-0.109	-0.109	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.926	0.957	37.856	0.122	0.122	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.042	0.002	35.749	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.050	-0.026	33.085	0.012	0.012	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.015	-0.009	33.941	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	THR	0	0.010	-0.005	28.737	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	GLN	0	0.000	0.013	29.120	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.038	-0.030	25.241	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.934	0.954	22.688	0.365	0.365	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.027	-0.005	18.093	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.035	0.023	21.596	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.009	-0.022	22.817	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.040	0.012	17.607	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.019	0.029	17.747	-0.081	-0.081	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.070	0.042	18.293	-0.039	-0.039	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.008	-0.004	14.301	-0.049	-0.049	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.015	0.021	13.778	-0.122	-0.122	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.048	0.011	14.169	-0.077	-0.077	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.004	-0.004	14.809	0.011	0.011	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.020	-0.029	10.154	-0.080	-0.080	0.000	0.000	0.000	0.000
282	A	282	TYR	0	0.013	0.007	11.028	-0.077	-0.077	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.019	-0.001	13.205	0.053	0.053	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.028	-0.001	8.267	0.070	0.070	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.010	-0.008	6.490	0.039	0.039	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.969	-0.979	10.062	-0.304	-0.304	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.798	0.906	13.023	0.460	0.460	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.026	-0.015	7.010	0.099	0.099	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.021	0.003	9.183	0.221	0.221	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.943	0.961	11.860	0.234	0.234	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.966	1.004	13.210	0.006	0.006	0.000	0.000	0.000	0.000

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