FMO DATABASE

FMODB ID: 9G332

Calculation Name: 2QK7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QK7

Chain ID: A

ChEMBL ID:

UniProt ID: P0A074

Base Structure: X-ray

Registration Date: 2023-06-20

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3642991.8006
FMO2-HF: Nuclear repulsion	3537058.408985
FMO2-HF: Total energy	-105933.391615
FMO2-MP2: Total energy	-106248.216577

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:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
-5.542	-2.747	9.399	-6.009	-6.185	-0.02

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.006

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	13	ILE	0	-0.025	-0.022	3.777	-0.281	2.171	-0.031	-1.350	-1.070	0.006
4	A	14	ILE	0	0.013	0.024	7.043	0.093	0.093	0.000	0.000	0.000	0.000
5	A	15	LYS	1	0.878	0.938	9.878	1.106	1.106	0.000	0.000	0.000	0.000
6	A	16	ARG	1	0.872	0.923	13.058	0.484	0.484	0.000	0.000	0.000	0.000
7	A	17	THR	0	0.022	0.010	16.417	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	18	GLN	0	-0.026	-0.018	19.718	0.019	0.019	0.000	0.000	0.000	0.000
9	A	19	ASP	-1	-0.829	-0.875	22.916	-0.216	-0.216	0.000	0.000	0.000	0.000
10	A	20	ILE	0	0.010	0.005	26.187	0.009	0.009	0.000	0.000	0.000	0.000
11	A	21	THR	0	0.005	-0.017	29.262	0.001	0.001	0.000	0.000	0.000	0.000
12	A	22	SER	0	-0.027	-0.009	32.577	0.006	0.006	0.000	0.000	0.000	0.000
13	A	23	LYS	1	1.014	0.988	35.309	0.098	0.098	0.000	0.000	0.000	0.000
14	A	24	ARG	1	0.995	1.003	37.198	0.055	0.055	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.055	-0.013	36.452	0.004	0.004	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.016	0.014	37.424	0.002	0.002	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.018	0.006	31.745	0.000	0.000	0.000	0.000	0.000	0.000
18	A	28	CYS	0	-0.031	-0.003	29.764	0.002	0.002	0.000	0.000	0.000	0.000
19	A	29	GLN	0	0.045	0.022	26.110	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	30	ASN	0	-0.026	-0.044	24.410	0.008	0.008	0.000	0.000	0.000	0.000
21	A	31	ILE	0	-0.029	-0.013	19.639	0.000	0.000	0.000	0.000	0.000	0.000
22	A	32	GLN	0	0.022	0.014	16.455	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	33	PHE	0	0.029	0.010	15.498	0.039	0.039	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.718	-0.830	10.244	-0.723	-0.723	0.000	0.000	0.000	0.000
25	A	35	PHE	0	-0.002	-0.010	9.105	0.132	0.132	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.017	0.009	4.500	-0.455	-0.420	-0.001	-0.006	-0.028	0.000
27	A	37	LYS	1	0.831	0.917	4.668	1.594	1.815	-0.001	-0.069	-0.152	0.000
28	A	38	ASP	-1	-0.754	-0.885	2.266	1.371	2.965	4.738	-3.642	-2.690	-0.024
29	A	39	LYS	1	0.980	0.984	3.237	-3.066	-2.998	0.026	0.219	-0.313	0.000
30	A	40	LYS	1	0.946	0.990	4.881	-4.490	-4.490	0.000	0.000	0.000	0.000
31	A	41	TYR	0	0.023	0.019	6.662	-0.634	-0.634	0.000	0.000	0.000	0.000
32	A	42	ASN	0	0.068	0.027	8.029	0.035	0.035	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.855	0.925	10.740	-0.402	-0.402	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.816	-0.881	9.028	0.418	0.418	0.000	0.000	0.000	0.000
35	A	45	ALA	0	0.035	0.006	9.173	0.015	0.015	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.039	-0.011	10.104	-0.129	-0.129	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.001	0.004	10.573	0.062	0.062	0.000	0.000	0.000	0.000
38	A	48	VAL	0	-0.009	-0.001	13.212	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.858	0.921	16.763	0.254	0.254	0.000	0.000	0.000	0.000
40	A	50	MET	0	-0.032	-0.012	18.481	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	51	GLN	0	0.093	0.046	21.796	0.010	0.010	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.058	0.062	24.427	0.004	0.004	0.000	0.000	0.000	0.000
43	A	53	PHE	0	-0.022	-0.015	27.683	0.004	0.004	0.000	0.000	0.000	0.000
44	A	54	ILE	0	-0.053	-0.017	30.761	0.002	0.002	0.000	0.000	0.000	0.000
45	A	55	SER	0	0.030	0.030	33.778	0.004	0.004	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.066	0.024	37.201	0.002	0.002	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.819	0.885	39.683	0.063	0.063	0.000	0.000	0.000	0.000
48	A	58	THR	0	0.013	0.000	42.420	0.004	0.004	0.000	0.000	0.000	0.000
49	A	59	THR	0	-0.068	-0.029	44.969	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	TYR	0	0.072	0.022	48.331	0.001	0.001	0.000	0.000	0.000	0.000
51	A	61	SER	0	-0.020	-0.007	51.931	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	62	ASP	-1	-0.762	-0.867	54.630	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	63	LEU	0	-0.008	0.001	56.221	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	64	LYS	1	0.797	0.872	57.972	0.028	0.028	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.954	0.975	60.614	0.018	0.018	0.000	0.000	0.000	0.000
56	A	66	TYR	0	0.027	0.023	62.962	0.001	0.001	0.000	0.000	0.000	0.000
57	A	67	PRO	0	0.063	0.036	62.465	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	TYR	0	0.069	0.031	62.597	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	69	ILE	0	-0.050	-0.011	58.829	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	LYS	1	0.806	0.947	56.861	0.025	0.025	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.867	0.925	51.991	0.031	0.031	0.000	0.000	0.000	0.000
62	A	72	MET	0	0.022	0.044	47.098	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	73	ILE	0	-0.094	-0.041	45.938	0.002	0.002	0.000	0.000	0.000	0.000
64	A	74	TRP	0	0.042	-0.004	43.320	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	75	PRO	0	-0.017	0.016	39.109	0.003	0.003	0.000	0.000	0.000	0.000
66	A	76	PHE	0	0.026	0.021	40.956	0.000	0.000	0.000	0.000	0.000	0.000
67	A	77	GLN	0	-0.049	-0.052	35.499	0.002	0.002	0.000	0.000	0.000	0.000
68	A	78	TYR	0	-0.043	-0.041	33.142	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	79	ASN	0	-0.026	-0.018	32.684	0.006	0.006	0.000	0.000	0.000	0.000
70	A	80	ILE	0	0.025	0.006	26.120	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	81	SER	0	0.003	0.004	27.102	0.009	0.009	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.002	0.008	20.778	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	83	LYS	1	0.882	0.928	24.996	0.041	0.041	0.000	0.000	0.000	0.000
74	A	84	THR	0	0.027	-0.011	22.588	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	85	LYS	1	0.973	0.977	25.394	0.002	0.002	0.000	0.000	0.000	0.000
76	A	86	ASP	-1	-0.774	-0.828	23.349	0.016	0.016	0.000	0.000	0.000	0.000
77	A	87	SER	0	0.029	-0.010	24.451	0.004	0.004	0.000	0.000	0.000	0.000
78	A	88	ASN	0	-0.058	-0.041	19.682	0.035	0.035	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.006	0.016	17.474	0.021	0.021	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.772	-0.837	18.519	0.095	0.095	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.027	-0.010	18.121	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	92	ILE	0	-0.025	-0.009	12.824	0.015	0.015	0.000	0.000	0.000	0.000
83	A	93	ASN	0	-0.034	-0.004	13.739	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	94	TYR	0	0.022	0.002	18.044	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	95	LEU	0	-0.048	0.005	17.857	0.011	0.011	0.000	0.000	0.000	0.000
86	A	96	PRO	0	0.083	0.025	21.273	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.939	0.982	20.252	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	98	ASN	0	-0.001	-0.011	24.161	0.011	0.011	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.846	0.911	27.736	0.009	0.009	0.000	0.000	0.000	0.000
90	A	100	ILE	0	0.003	0.010	28.024	0.001	0.001	0.000	0.000	0.000	0.000
91	A	101	ASP	-1	-0.747	-0.871	31.185	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.014	0.008	30.679	0.002	0.002	0.000	0.000	0.000	0.000
93	A	103	ALA	0	0.017	0.003	32.446	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	104	ASP	-1	-0.860	-0.889	28.201	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.003	0.013	25.635	0.008	0.008	0.000	0.000	0.000	0.000
96	A	106	SER	0	0.028	-0.015	23.992	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	107	GLN	0	-0.051	-0.013	21.244	0.015	0.015	0.000	0.000	0.000	0.000
98	A	108	LYS	1	0.878	0.937	14.530	0.116	0.116	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.025	-0.004	12.770	0.036	0.036	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.009	-0.009	11.453	-0.072	-0.072	0.000	0.000	0.000	0.000
101	A	111	TYR	0	-0.067	-0.057	3.843	-0.296	-0.170	0.000	-0.027	-0.100	0.000
102	A	112	ASN	0	0.024	-0.002	6.928	-0.224	-0.224	0.000	0.000	0.000	0.000
103	A	113	ILE	0	-0.012	-0.039	2.303	0.779	-0.904	4.669	-1.128	-1.858	-0.002
104	A	114	GLY	0	-0.011	0.006	4.923	-0.246	-0.264	-0.001	-0.006	0.026	0.000
105	A	115	GLY	0	-0.003	-0.008	6.837	-0.193	-0.193	0.000	0.000	0.000	0.000
106	A	116	ASN	0	-0.043	-0.002	8.569	-0.229	-0.229	0.000	0.000	0.000	0.000
107	A	117	PHE	0	0.020	-0.006	9.566	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	118	GLN	0	0.012	0.010	11.956	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	119	SER	0	-0.009	-0.013	14.502	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.022	0.023	17.239	0.017	0.017	0.000	0.000	0.000	0.000
111	A	121	PRO	0	-0.021	-0.017	19.983	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	122	SER	0	0.057	0.017	21.851	0.001	0.001	0.000	0.000	0.000	0.000
113	A	123	ILE	0	0.014	0.014	19.765	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	124	GLY	0	0.058	0.045	20.639	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	125	GLY	0	0.037	0.012	22.660	0.011	0.011	0.000	0.000	0.000	0.000
116	A	126	SER	0	-0.034	-0.022	18.519	0.006	0.006	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.059	0.029	17.248	0.009	0.009	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.031	-0.026	13.519	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	129	PHE	0	-0.013	-0.007	9.685	0.044	0.044	0.000	0.000	0.000	0.000
120	A	130	ASN	0	0.013	0.015	5.094	0.179	0.179	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.003	-0.027	6.164	-0.273	-0.273	0.000	0.000	0.000	0.000
122	A	132	SER	0	-0.023	-0.015	7.842	0.200	0.200	0.000	0.000	0.000	0.000
123	A	133	LYS	1	0.817	0.915	11.339	0.397	0.397	0.000	0.000	0.000	0.000
124	A	134	THR	0	0.030	0.019	14.116	0.043	0.043	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.044	-0.019	17.763	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	136	SER	0	0.016	-0.021	20.995	0.007	0.007	0.000	0.000	0.000	0.000
127	A	137	TYR	0	-0.024	0.006	24.415	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	138	ASN	0	0.043	0.017	27.799	0.010	0.010	0.000	0.000	0.000	0.000
129	A	139	GLN	0	-0.015	-0.041	31.505	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.978	1.002	33.785	0.057	0.057	0.000	0.000	0.000	0.000
131	A	141	ASN	0	-0.039	-0.042	36.920	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	142	TYR	0	-0.034	-0.030	35.844	0.003	0.003	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.024	0.011	34.529	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	144	THR	0	0.000	-0.005	28.465	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	GLU	-1	-0.828	-0.904	31.847	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	146	VAL	0	0.001	-0.016	26.207	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.780	-0.871	29.586	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	148	SER	0	-0.029	-0.006	30.117	0.005	0.005	0.000	0.000	0.000	0.000
139	A	149	GLN	0	0.007	0.015	25.165	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	150	ASN	0	0.052	0.025	26.072	0.008	0.008	0.000	0.000	0.000	0.000
141	A	151	SER	0	0.027	-0.016	22.876	0.000	0.000	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.814	0.893	23.051	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	153	GLY	0	-0.003	-0.007	25.054	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	154	VAL	0	-0.020	0.003	23.073	0.008	0.008	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.751	0.850	26.084	0.020	0.020	0.000	0.000	0.000	0.000
146	A	156	TRP	0	0.009	-0.008	22.229	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	GLY	0	-0.010	-0.007	29.509	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	158	VAL	0	-0.021	-0.002	30.930	0.001	0.001	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.829	0.896	33.686	0.019	0.019	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.064	0.022	37.380	0.000	0.000	0.000	0.000	0.000	0.000
151	A	161	ASN	0	-0.052	-0.035	39.129	0.005	0.005	0.000	0.000	0.000	0.000
152	A	162	SER	0	-0.007	0.005	41.159	0.003	0.003	0.000	0.000	0.000	0.000
153	A	163	PHE	0	-0.010	-0.010	42.395	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.028	0.026	44.789	0.002	0.002	0.000	0.000	0.000	0.000
155	A	165	THR	0	-0.039	-0.016	46.991	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	166	PRO	0	0.016	0.018	50.597	0.000	0.000	0.000	0.000	0.000	0.000
157	A	167	ASN	0	0.005	-0.001	53.469	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.074	0.027	52.594	0.001	0.001	0.000	0.000	0.000	0.000
159	A	169	GLN	0	-0.046	-0.039	44.720	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	170	VAL	0	0.034	0.030	48.083	0.002	0.002	0.000	0.000	0.000	0.000
161	A	171	SER	0	0.027	0.021	46.383	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.051	0.018	43.446	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	173	TYR	0	-0.029	-0.039	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	174	ASP	-1	-0.819	-0.888	48.049	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	175	GLN	0	-0.068	-0.060	50.855	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	176	TYR	0	0.046	0.011	53.144	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.028	-0.001	46.312	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	178	PHE	0	-0.022	-0.036	44.915	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	179	ALA	0	-0.002	0.016	51.109	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	180	GLN	0	-0.016	-0.014	54.893	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	181	ASP	-1	-0.889	-0.949	57.381	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	182	PRO	0	-0.034	-0.022	59.995	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.031	-0.017	58.282	0.000	0.000	0.000	0.000	0.000	0.000
174	A	184	GLY	0	-0.001	0.000	61.103	0.000	0.000	0.000	0.000	0.000	0.000
175	A	185	PRO	0	0.007	0.003	62.380	0.000	0.000	0.000	0.000	0.000	0.000
176	A	186	ALA	0	0.026	0.017	58.442	0.000	0.000	0.000	0.000	0.000	0.000
177	A	187	ALA	0	0.035	-0.013	56.096	0.000	0.000	0.000	0.000	0.000	0.000
178	A	188	ARG	1	0.756	0.842	48.682	0.043	0.043	0.000	0.000	0.000	0.000
179	A	189	ASP	-1	-0.817	-0.912	54.771	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	190	TYR	-1	-0.886	-0.932	57.277	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	191	PHE	0	-0.020	-0.044	52.002	0.001	0.001	0.000	0.000	0.000	0.000
182	A	192	VAL	0	-0.005	0.023	49.937	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	193	PRO	0	0.079	0.045	51.132	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	194	ASP	-1	-0.709	-0.849	46.942	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	195	ASN	0	-0.082	-0.013	46.434	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	196	GLN	0	-0.010	-0.027	47.703	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.043	-0.009	44.847	0.001	0.001	0.000	0.000	0.000	0.000
188	A	198	PRO	0	0.020	0.016	40.049	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	199	PRO	0	0.057	0.007	36.939	0.001	0.001	0.000	0.000	0.000	0.000
190	A	200	LEU	0	-0.014	0.019	34.361	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	201	ILE	0	0.007	0.025	38.109	0.001	0.001	0.000	0.000	0.000	0.000
192	A	202	GLN	0	0.008	0.001	41.770	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	203	SER	0	-0.010	0.018	38.164	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	204	GLY	0	0.003	-0.021	36.583	0.000	0.000	0.000	0.000	0.000	0.000
195	A	205	PHE	0	-0.012	-0.005	29.360	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	206	ASN	0	0.012	-0.008	28.956	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	207	PRO	0	-0.026	0.008	26.664	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	208	SER	0	0.032	-0.008	22.829	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	209	PHE	0	-0.007	0.002	22.415	0.010	0.010	0.000	0.000	0.000	0.000
200	A	210	ILE	0	0.005	0.001	15.828	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	211	THR	0	0.034	0.018	18.015	0.029	0.029	0.000	0.000	0.000	0.000
202	A	212	THR	0	-0.055	-0.026	12.305	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	213	LEU	0	-0.005	0.013	14.971	0.034	0.034	0.000	0.000	0.000	0.000
204	A	214	SER	0	-0.013	-0.006	13.662	0.001	0.001	0.000	0.000	0.000	0.000
205	A	215	HIS	1	0.848	0.909	13.516	-0.163	-0.163	0.000	0.000	0.000	0.000
206	A	216	GLU	-1	-0.821	-0.900	13.470	0.415	0.415	0.000	0.000	0.000	0.000
207	A	217	LYS	1	0.869	0.933	7.760	-0.858	-0.858	0.000	0.000	0.000	0.000
208	A	218	GLY	0	0.018	0.004	13.770	0.003	0.003	0.000	0.000	0.000	0.000
209	A	219	LYS	1	0.899	0.966	16.830	-0.174	-0.174	0.000	0.000	0.000	0.000
210	A	220	GLY	0	0.023	0.016	19.218	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	221	ASP	-1	-0.829	-0.920	17.793	0.056	0.056	0.000	0.000	0.000	0.000
212	A	222	LYS	1	0.865	0.912	17.939	0.022	0.022	0.000	0.000	0.000	0.000
213	A	223	SER	0	-0.071	-0.052	19.371	0.027	0.027	0.000	0.000	0.000	0.000
214	A	224	GLU	-1	-0.813	-0.904	21.014	-0.059	-0.059	0.000	0.000	0.000	0.000
215	A	225	PHE	0	-0.010	0.008	19.237	0.013	0.013	0.000	0.000	0.000	0.000
216	A	226	GLU	-1	-0.865	-0.915	24.009	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	227	ILE	0	0.041	0.028	21.979	0.006	0.006	0.000	0.000	0.000	0.000
218	A	228	THR	0	-0.041	-0.008	26.386	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	229	TYR	0	-0.005	-0.020	25.494	0.002	0.002	0.000	0.000	0.000	0.000
220	A	230	GLY	0	0.015	-0.018	31.061	0.002	0.002	0.000	0.000	0.000	0.000
221	A	231	ARG	1	0.798	0.914	34.687	0.058	0.058	0.000	0.000	0.000	0.000
222	A	232	ASN	0	0.018	0.028	37.462	0.001	0.001	0.000	0.000	0.000	0.000
223	A	233	MET	0	-0.014	0.007	40.475	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	234	ASP	-1	-0.736	-0.864	43.518	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	235	ALA	0	-0.048	-0.031	46.392	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	236	THR	0	0.060	0.042	49.799	0.002	0.002	0.000	0.000	0.000	0.000
227	A	237	TYR	0	-0.042	-0.023	52.256	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	238	ALA	0	0.087	0.059	55.945	0.001	0.001	0.000	0.000	0.000	0.000
229	A	239	TYR	0	-0.026	-0.027	58.365	0.000	0.000	0.000	0.000	0.000	0.000
230	A	240	VAL	0	0.049	0.036	62.111	0.001	0.001	0.000	0.000	0.000	0.000
231	A	241	THR	0	-0.029	-0.005	65.301	0.000	0.000	0.000	0.000	0.000	0.000
232	A	242	ARG	1	0.843	0.896	67.951	0.016	0.016	0.000	0.000	0.000	0.000
233	A	243	HIS	0	0.075	0.043	69.516	0.001	0.001	0.000	0.000	0.000	0.000
234	A	244	ARG	1	1.024	1.005	66.215	0.016	0.016	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.032	0.030	58.727	0.000	0.000	0.000	0.000	0.000	0.000
236	A	246	ALA	0	-0.054	-0.010	62.046	0.001	0.001	0.000	0.000	0.000	0.000
237	A	247	VAL	0	0.017	-0.010	55.438	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	248	ASP	-1	-0.846	-0.893	56.709	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	249	ARG	1	0.779	0.856	46.580	0.023	0.023	0.000	0.000	0.000	0.000
240	A	250	LYS	1	0.851	0.943	48.864	0.020	0.020	0.000	0.000	0.000	0.000
241	A	251	HIS	1	0.896	0.950	43.499	0.019	0.019	0.000	0.000	0.000	0.000
242	A	252	ASP	-1	-0.808	-0.901	43.175	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	253	ALA	0	-0.048	-0.017	45.792	0.001	0.001	0.000	0.000	0.000	0.000
244	A	254	PHE	0	0.006	-0.003	45.047	0.000	0.000	0.000	0.000	0.000	0.000
245	A	255	LYS	1	0.901	0.938	40.560	0.017	0.017	0.000	0.000	0.000	0.000
246	A	256	ASN	0	-0.005	-0.006	37.494	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	257	ARG	1	0.928	0.976	39.088	0.038	0.038	0.000	0.000	0.000	0.000
248	A	258	ASN	0	0.026	-0.003	34.586	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	259	VAL	0	-0.018	-0.011	31.767	0.002	0.002	0.000	0.000	0.000	0.000
250	A	260	THR	0	-0.014	-0.018	30.297	0.000	0.000	0.000	0.000	0.000	0.000
251	A	261	VAL	0	0.009	0.009	26.948	0.002	0.002	0.000	0.000	0.000	0.000
252	A	262	LYS	1	0.871	0.941	26.991	0.042	0.042	0.000	0.000	0.000	0.000
253	A	263	TYR	0	0.015	-0.016	22.009	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	264	GLU	-1	-0.750	-0.857	21.772	-0.052	-0.052	0.000	0.000	0.000	0.000
255	A	265	VAL	0	-0.023	-0.005	15.692	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	266	ASN	0	-0.024	-0.019	17.543	0.059	0.059	0.000	0.000	0.000	0.000
257	A	267	TRP	0	0.045	-0.008	12.473	-0.054	-0.054	0.000	0.000	0.000	0.000
258	A	268	LYS	1	0.844	0.934	12.808	-0.044	-0.044	0.000	0.000	0.000	0.000
259	A	269	THR	0	-0.043	-0.056	13.644	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	270	HIS	0	0.007	0.013	9.857	-0.198	-0.198	0.000	0.000	0.000	0.000
261	A	271	GLU	-1	-0.853	-0.881	13.251	-0.278	-0.278	0.000	0.000	0.000	0.000
262	A	272	VAL	0	-0.012	-0.020	16.401	0.038	0.038	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.896	0.955	19.012	0.105	0.105	0.000	0.000	0.000	0.000
264	A	274	ILE	0	0.049	0.026	22.732	0.012	0.012	0.000	0.000	0.000	0.000
265	A	275	LYS	1	0.787	0.882	25.862	0.053	0.053	0.000	0.000	0.000	0.000
266	A	276	SER	0	-0.017	-0.018	28.376	0.005	0.005	0.000	0.000	0.000	0.000
267	A	277	ILE	0	0.068	0.039	30.163	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	278	THR	0	-0.030	-0.013	32.520	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)