FMO DATABASE

FMODB ID: 43RZN

Calculation Name: 2QK7-A-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	270
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3644664.693674
FMO2-HF: Nuclear repulsion	3538562.532684
FMO2-HF: Total energy	-106102.16099
FMO2-MP2: Total energy	-106417.680938

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:10:ACE )

Summations of interaction energy for fragment #1(A:10:ACE )

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.
0.28	1.862	0.285	-0.704	-1.16	-0.001

Interaction energy analysis for fragmet #1(A:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.010

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	12	GLU	-1	-0.882	-0.931	3.860	0.494	1.386	-0.005	-0.365	-0.522	-0.001
4	A	13	ILE	0	-0.021	-0.013	6.714	0.016	0.016	0.000	0.000	0.000	0.000
5	A	14	ILE	0	0.022	0.026	9.813	0.098	0.098	0.000	0.000	0.000	0.000
6	A	15	LYS	1	0.857	0.936	12.757	0.311	0.311	0.000	0.000	0.000	0.000
7	A	16	ARG	1	0.875	0.927	16.227	0.177	0.177	0.000	0.000	0.000	0.000
8	A	17	THR	0	0.020	0.003	19.555	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	18	GLN	0	-0.031	-0.021	23.063	0.012	0.012	0.000	0.000	0.000	0.000
10	A	19	ASP	-1	-0.841	-0.899	26.327	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	20	ILE	0	0.000	0.001	29.733	0.006	0.006	0.000	0.000	0.000	0.000
12	A	21	THR	0	0.022	0.009	32.807	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	22	SER	0	-0.011	-0.005	36.351	0.004	0.004	0.000	0.000	0.000	0.000
14	A	23	LYS	1	1.021	0.994	39.170	0.044	0.044	0.000	0.000	0.000	0.000
15	A	24	ARG	1	1.029	1.022	42.338	0.043	0.043	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.050	-0.010	41.124	0.002	0.002	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.011	0.010	41.705	0.000	0.000	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.017	0.000	36.205	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	28	CYS	0	-0.037	-0.009	34.007	0.003	0.003	0.000	0.000	0.000	0.000
20	A	29	GLN	0	0.035	0.006	30.309	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	30	ASN	0	-0.022	-0.025	28.576	0.004	0.004	0.000	0.000	0.000	0.000
22	A	31	ILE	0	-0.021	-0.009	23.814	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	32	GLN	0	0.015	0.009	20.787	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	33	PHE	0	0.039	0.009	19.304	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.718	-0.835	14.907	-0.291	-0.291	0.000	0.000	0.000	0.000
26	A	35	PHE	0	-0.017	-0.021	12.523	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	36	VAL	0	0.020	0.014	8.931	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	37	LYS	1	0.874	0.946	6.484	0.314	0.314	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.734	-0.841	4.909	-3.114	-3.135	0.000	-0.030	0.052	0.000
30	A	39	LYS	1	0.965	0.978	2.819	-0.335	0.239	0.290	-0.293	-0.570	0.000
31	A	40	LYS	1	0.924	0.982	4.529	0.684	0.821	0.000	-0.016	-0.120	0.000
32	A	41	TYR	0	0.031	0.020	6.469	0.191	0.191	0.000	0.000	0.000	0.000
33	A	42	ASN	0	0.061	0.025	9.179	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	43	LYS	1	0.902	0.963	12.249	0.260	0.260	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.854	-0.915	11.638	-0.459	-0.459	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.040	0.011	12.925	0.050	0.050	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.024	-0.006	14.084	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	47	VAL	0	0.003	0.004	15.370	0.030	0.030	0.000	0.000	0.000	0.000
39	A	48	VAL	0	-0.005	0.001	18.023	0.009	0.009	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.864	0.930	21.492	0.165	0.165	0.000	0.000	0.000	0.000
41	A	50	MET	0	-0.046	-0.024	23.501	0.012	0.012	0.000	0.000	0.000	0.000
42	A	51	GLN	0	0.077	0.034	26.745	0.001	0.001	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.049	0.055	29.387	0.002	0.002	0.000	0.000	0.000	0.000
44	A	53	PHE	0	-0.016	-0.014	32.411	0.002	0.002	0.000	0.000	0.000	0.000
45	A	54	ILE	0	-0.059	-0.020	35.756	0.002	0.002	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.031	0.030	38.693	0.002	0.002	0.000	0.000	0.000	0.000
47	A	56	SER	0	0.059	0.006	42.099	0.000	0.000	0.000	0.000	0.000	0.000
48	A	57	ARG	1	0.814	0.875	44.739	0.042	0.042	0.000	0.000	0.000	0.000
49	A	58	THR	0	0.017	0.002	47.326	0.001	0.001	0.000	0.000	0.000	0.000
50	A	59	THR	0	-0.082	-0.035	50.015	0.001	0.001	0.000	0.000	0.000	0.000
51	A	60	TYR	0	0.074	0.017	53.339	0.000	0.000	0.000	0.000	0.000	0.000
52	A	61	SER	0	-0.040	-0.018	56.948	0.000	0.000	0.000	0.000	0.000	0.000
53	A	62	ASP	-1	-0.779	-0.880	59.549	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.047	-0.026	61.062	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.928	0.948	63.693	0.022	0.022	0.000	0.000	0.000	0.000
56	A	65	LYS	1	0.944	0.994	65.311	0.018	0.018	0.000	0.000	0.000	0.000
57	A	66	TYR	0	0.026	-0.019	68.329	0.001	0.001	0.000	0.000	0.000	0.000
58	A	67	PRO	0	0.010	0.024	68.309	0.000	0.000	0.000	0.000	0.000	0.000
59	A	68	TYR	0	-0.034	-0.033	68.913	0.000	0.000	0.000	0.000	0.000	0.000
60	A	69	ILE	0	-0.017	-0.017	63.828	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	LYS	1	0.853	1.012	61.790	0.022	0.022	0.000	0.000	0.000	0.000
62	A	71	ARG	1	0.876	0.931	56.775	0.029	0.029	0.000	0.000	0.000	0.000
63	A	72	MET	0	0.011	0.039	52.514	0.000	0.000	0.000	0.000	0.000	0.000
64	A	73	ILE	0	-0.101	-0.046	51.491	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	74	TRP	0	0.021	-0.012	48.690	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	75	PRO	0	0.007	0.027	44.319	0.000	0.000	0.000	0.000	0.000	0.000
67	A	76	PHE	0	-0.003	0.015	46.221	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	77	GLN	0	-0.024	-0.030	40.971	0.000	0.000	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.058	-0.067	38.350	0.001	0.001	0.000	0.000	0.000	0.000
70	A	79	ASN	0	-0.027	-0.019	37.704	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	80	ILE	0	0.026	0.008	31.135	0.001	0.001	0.000	0.000	0.000	0.000
72	A	81	SER	0	-0.045	-0.016	31.854	0.001	0.001	0.000	0.000	0.000	0.000
73	A	82	LEU	0	0.045	0.026	25.267	0.002	0.002	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.866	0.924	29.427	0.076	0.076	0.000	0.000	0.000	0.000
75	A	84	THR	0	0.024	-0.017	26.307	0.001	0.001	0.000	0.000	0.000	0.000
76	A	85	LYS	1	0.964	0.974	29.110	0.068	0.068	0.000	0.000	0.000	0.000
77	A	86	ASP	-1	-0.805	-0.874	26.704	-0.090	-0.090	0.000	0.000	0.000	0.000
78	A	87	SER	0	0.041	-0.002	27.272	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	88	ASN	0	-0.049	-0.040	22.743	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	89	VAL	0	-0.042	-0.003	21.140	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	90	ASP	-1	-0.840	-0.903	21.847	-0.130	-0.130	0.000	0.000	0.000	0.000
82	A	91	LEU	0	-0.036	-0.031	21.751	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.026	-0.001	16.994	0.005	0.005	0.000	0.000	0.000	0.000
84	A	93	ASN	0	-0.013	0.023	18.658	0.014	0.014	0.000	0.000	0.000	0.000
85	A	94	TYR	0	0.022	0.003	22.812	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.048	0.000	23.343	0.004	0.004	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.080	0.029	26.618	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	97	LYS	1	0.967	0.994	26.105	0.141	0.141	0.000	0.000	0.000	0.000
89	A	98	ASN	0	-0.011	-0.011	29.335	0.007	0.007	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.877	0.933	32.931	0.062	0.062	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.014	0.002	33.319	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.759	-0.878	36.606	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	102	SER	0	-0.012	0.004	36.181	0.003	0.003	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.008	0.001	37.958	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	104	ASP	-1	-0.871	-0.897	33.519	-0.086	-0.086	0.000	0.000	0.000	0.000
96	A	105	VAL	0	0.022	0.018	31.045	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	106	SER	0	0.032	-0.013	29.194	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	107	GLN	0	-0.047	-0.010	26.661	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.908	0.956	19.486	0.201	0.201	0.000	0.000	0.000	0.000
100	A	109	LEU	0	-0.013	0.001	18.124	0.005	0.005	0.000	0.000	0.000	0.000
101	A	110	GLY	0	0.000	-0.011	16.752	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	111	TYR	0	-0.081	-0.092	8.501	0.097	0.097	0.000	0.000	0.000	0.000
103	A	112	ASN	0	0.032	-0.007	11.173	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	113	ILE	0	-0.018	-0.040	5.383	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	114	GLY	0	-0.028	-0.009	8.200	0.254	0.254	0.000	0.000	0.000	0.000
106	A	115	GLY	0	-0.001	-0.007	9.719	0.128	0.128	0.000	0.000	0.000	0.000
107	A	116	ASN	0	-0.043	-0.002	11.999	0.174	0.174	0.000	0.000	0.000	0.000
108	A	117	PHE	0	0.010	-0.008	14.311	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	118	GLN	0	0.036	0.013	16.679	0.053	0.053	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.069	-0.029	19.674	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.042	0.032	22.443	0.010	0.010	0.000	0.000	0.000	0.000
112	A	121	PRO	0	-0.033	-0.019	25.098	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	122	SER	0	0.022	-0.014	27.017	0.007	0.007	0.000	0.000	0.000	0.000
114	A	123	ILE	0	0.027	0.024	24.863	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.057	0.047	25.371	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	125	GLY	0	0.049	0.025	26.829	0.000	0.000	0.000	0.000	0.000	0.000
117	A	126	SER	0	-0.050	-0.036	23.229	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	127	GLY	0	0.054	0.020	21.343	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.028	-0.022	17.041	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	129	PHE	0	-0.021	-0.010	14.413	0.001	0.001	0.000	0.000	0.000	0.000
121	A	130	ASN	0	0.018	0.029	9.186	-0.077	-0.077	0.000	0.000	0.000	0.000
122	A	131	TYR	0	0.011	-0.014	11.261	0.006	0.006	0.000	0.000	0.000	0.000
123	A	132	SER	0	-0.021	-0.017	12.946	0.042	0.042	0.000	0.000	0.000	0.000
124	A	133	LYS	1	0.816	0.921	16.626	0.255	0.255	0.000	0.000	0.000	0.000
125	A	134	THR	0	0.018	0.009	19.538	0.004	0.004	0.000	0.000	0.000	0.000
126	A	135	ILE	0	-0.042	-0.017	23.161	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	136	SER	0	0.014	-0.029	26.454	0.005	0.005	0.000	0.000	0.000	0.000
128	A	137	TYR	0	-0.051	-0.034	29.822	0.001	0.001	0.000	0.000	0.000	0.000
129	A	138	ASN	0	0.034	0.009	33.222	0.004	0.004	0.000	0.000	0.000	0.000
130	A	139	GLN	0	0.005	-0.004	36.944	0.000	0.000	0.000	0.000	0.000	0.000
131	A	140	LYS	1	1.000	1.007	39.255	0.047	0.047	0.000	0.000	0.000	0.000
132	A	141	ASN	0	-0.034	-0.029	42.408	0.001	0.001	0.000	0.000	0.000	0.000
133	A	142	TYR	0	-0.044	-0.038	41.282	0.002	0.002	0.000	0.000	0.000	0.000
134	A	143	VAL	0	-0.020	0.015	40.012	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.019	-0.002	33.932	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	145	GLU	-1	-0.796	-0.895	37.144	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.014	-0.018	31.396	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	147	GLU	-1	-0.801	-0.893	34.583	-0.070	-0.070	0.000	0.000	0.000	0.000
139	A	148	SER	0	-0.044	-0.016	34.945	0.002	0.002	0.000	0.000	0.000	0.000
140	A	149	GLN	0	0.027	0.027	29.712	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	150	ASN	0	0.057	0.029	30.361	0.005	0.005	0.000	0.000	0.000	0.000
142	A	151	SER	0	0.060	0.018	26.220	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.828	0.901	26.312	0.109	0.109	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.010	-0.005	28.940	0.002	0.002	0.000	0.000	0.000	0.000
145	A	154	VAL	0	-0.024	0.006	27.804	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.757	0.855	30.721	0.074	0.074	0.000	0.000	0.000	0.000
147	A	156	TRP	0	0.018	-0.013	27.394	0.000	0.000	0.000	0.000	0.000	0.000
148	A	157	GLY	0	-0.025	-0.007	34.615	0.003	0.003	0.000	0.000	0.000	0.000
149	A	158	VAL	0	-0.022	0.001	36.234	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.861	0.914	39.016	0.060	0.060	0.000	0.000	0.000	0.000
151	A	160	ALA	0	0.055	0.015	42.718	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	ASN	0	-0.047	-0.036	44.583	0.001	0.001	0.000	0.000	0.000	0.000
153	A	162	SER	0	0.014	0.003	46.612	0.003	0.003	0.000	0.000	0.000	0.000
154	A	163	PHE	0	-0.048	-0.025	47.703	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	164	VAL	0	0.032	0.030	50.265	0.001	0.001	0.000	0.000	0.000	0.000
156	A	165	THR	0	-0.003	0.016	52.485	0.000	0.000	0.000	0.000	0.000	0.000
157	A	166	PRO	0	0.001	0.016	56.087	0.000	0.000	0.000	0.000	0.000	0.000
158	A	167	ASN	0	-0.020	-0.032	58.896	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	GLY	0	0.061	0.025	58.189	0.000	0.000	0.000	0.000	0.000	0.000
160	A	169	GLN	0	-0.028	-0.037	50.101	0.001	0.001	0.000	0.000	0.000	0.000
161	A	170	VAL	0	0.017	0.026	53.613	0.000	0.000	0.000	0.000	0.000	0.000
162	A	171	SER	0	0.052	0.041	51.846	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.047	0.016	48.873	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	TYR	0	-0.030	-0.053	48.087	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	174	ASP	-1	-0.835	-0.898	53.410	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	175	GLN	0	-0.073	-0.065	56.241	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	176	TYR	0	0.045	0.011	58.495	0.000	0.000	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.030	0.006	51.626	0.000	0.000	0.000	0.000	0.000	0.000
169	A	178	PHE	0	-0.022	-0.036	50.276	0.000	0.000	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.003	0.013	56.496	0.001	0.001	0.000	0.000	0.000	0.000
171	A	180	GLN	0	-0.029	-0.016	60.257	0.000	0.000	0.000	0.000	0.000	0.000
172	A	181	ASP	-1	-0.897	-0.949	62.753	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	182	PRO	0	-0.046	-0.029	65.274	0.000	0.000	0.000	0.000	0.000	0.000
174	A	183	THR	0	-0.015	-0.012	63.641	0.001	0.001	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.003	0.005	66.355	0.001	0.001	0.000	0.000	0.000	0.000
176	A	185	PRO	0	0.014	0.007	67.554	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	ALA	0	0.035	0.021	63.566	0.000	0.000	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.040	-0.011	61.079	0.000	0.000	0.000	0.000	0.000	0.000
179	A	188	ARG	1	0.846	0.941	53.949	0.030	0.030	0.000	0.000	0.000	0.000
180	A	189	ASP	-1	-0.840	-0.923	59.890	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	190	TYR	-1	-0.827	-0.904	62.391	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	191	PHE	0	-0.023	-0.052	57.320	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	192	VAL	0	-0.011	0.019	55.262	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	PRO	0	0.031	-0.020	56.425	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.785	-0.906	52.274	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.083	-0.015	51.712	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	196	GLN	0	-0.008	-0.029	53.001	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	197	LEU	0	-0.037	-0.010	50.085	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	198	PRO	0	0.007	0.022	45.454	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	199	PRO	0	0.059	0.001	42.291	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.024	0.018	39.775	0.000	0.000	0.000	0.000	0.000	0.000
192	A	201	ILE	0	0.024	0.046	43.422	0.000	0.000	0.000	0.000	0.000	0.000
193	A	202	GLN	0	0.057	0.028	47.045	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	203	SER	0	-0.026	0.010	42.646	0.000	0.000	0.000	0.000	0.000	0.000
195	A	204	GLY	0	0.010	-0.015	41.655	0.000	0.000	0.000	0.000	0.000	0.000
196	A	205	PHE	0	-0.018	-0.004	34.689	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	206	ASN	0	0.050	0.007	34.021	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	207	PRO	0	-0.042	0.000	31.824	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	208	SER	0	0.027	-0.004	28.186	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	209	PHE	0	0.004	0.007	27.710	0.002	0.002	0.000	0.000	0.000	0.000
201	A	210	ILE	0	0.021	0.009	21.265	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	211	THR	0	-0.003	-0.005	23.007	0.016	0.016	0.000	0.000	0.000	0.000
203	A	212	THR	0	-0.044	-0.041	16.891	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	213	LEU	0	-0.012	0.008	19.235	0.021	0.021	0.000	0.000	0.000	0.000
205	A	214	SER	0	-0.009	0.000	17.120	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	215	HIS	1	0.839	0.893	16.613	0.227	0.227	0.000	0.000	0.000	0.000
207	A	216	GLU	-1	-0.858	-0.932	16.002	-0.244	-0.244	0.000	0.000	0.000	0.000
208	A	217	LYS	1	0.904	0.965	9.379	0.565	0.565	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.017	0.004	15.247	0.026	0.026	0.000	0.000	0.000	0.000
210	A	219	LYS	1	0.907	0.975	17.918	0.122	0.122	0.000	0.000	0.000	0.000
211	A	220	GLY	0	0.040	0.025	20.841	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.821	-0.918	19.589	-0.092	-0.092	0.000	0.000	0.000	0.000
213	A	222	LYS	1	0.921	0.960	20.216	0.049	0.049	0.000	0.000	0.000	0.000
214	A	223	SER	0	-0.036	-0.013	22.392	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.848	-0.926	24.050	-0.077	-0.077	0.000	0.000	0.000	0.000
216	A	225	PHE	0	-0.011	0.007	22.864	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	226	GLU	-1	-0.850	-0.918	27.742	-0.068	-0.068	0.000	0.000	0.000	0.000
218	A	227	ILE	0	0.040	0.030	26.209	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	228	THR	0	-0.069	-0.015	30.652	0.009	0.009	0.000	0.000	0.000	0.000
220	A	229	TYR	0	-0.007	-0.017	30.316	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	230	GLY	0	0.033	-0.014	35.777	0.004	0.004	0.000	0.000	0.000	0.000
222	A	231	ARG	1	0.829	0.939	39.477	0.048	0.048	0.000	0.000	0.000	0.000
223	A	232	ASN	0	0.024	0.037	42.407	0.002	0.002	0.000	0.000	0.000	0.000
224	A	233	MET	0	-0.029	0.006	45.457	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	234	ASP	-1	-0.707	-0.857	48.546	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	235	ALA	0	-0.051	-0.038	51.511	0.000	0.000	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.074	0.049	54.912	0.000	0.000	0.000	0.000	0.000	0.000
228	A	237	TYR	0	-0.038	-0.019	57.467	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	ALA	0	0.094	0.060	61.123	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	TYR	0	-0.015	-0.016	63.606	0.001	0.001	0.000	0.000	0.000	0.000
231	A	240	VAL	0	0.068	0.047	67.335	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	THR	0	-0.005	0.015	70.571	0.001	0.001	0.000	0.000	0.000	0.000
233	A	242	ARG	1	0.892	0.919	73.205	0.016	0.016	0.000	0.000	0.000	0.000
234	A	243	HIS	0	0.035	0.011	75.278	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.977	0.986	71.858	0.019	0.019	0.000	0.000	0.000	0.000
236	A	245	LEU	0	0.049	0.040	63.912	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	ALA	0	-0.033	0.003	67.366	0.000	0.000	0.000	0.000	0.000	0.000
238	A	247	VAL	0	0.008	-0.016	60.738	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	ASP	-1	-0.883	-0.910	61.946	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	249	ARG	1	0.816	0.879	51.883	0.036	0.036	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.892	0.971	53.954	0.034	0.034	0.000	0.000	0.000	0.000
242	A	251	HIS	1	0.864	0.936	49.043	0.041	0.041	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.882	-0.964	48.171	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	253	ALA	0	-0.054	-0.013	50.765	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	PHE	0	-0.012	-0.015	49.777	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	LYS	1	0.966	0.986	45.577	0.046	0.046	0.000	0.000	0.000	0.000
247	A	256	ASN	0	-0.046	-0.029	42.621	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	257	ARG	1	0.909	0.966	43.615	0.040	0.040	0.000	0.000	0.000	0.000
249	A	258	ASN	0	0.057	0.023	39.058	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	259	VAL	0	-0.034	-0.013	35.882	0.003	0.003	0.000	0.000	0.000	0.000
251	A	260	THR	0	-0.022	-0.014	34.168	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	261	VAL	0	0.021	0.007	30.349	0.005	0.005	0.000	0.000	0.000	0.000
253	A	262	LYS	1	0.875	0.955	30.480	0.064	0.064	0.000	0.000	0.000	0.000
254	A	263	TYR	0	0.015	-0.022	25.486	0.002	0.002	0.000	0.000	0.000	0.000
255	A	264	GLU	-1	-0.852	-0.934	24.688	-0.077	-0.077	0.000	0.000	0.000	0.000
256	A	265	VAL	0	-0.022	0.001	18.919	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	266	ASN	0	-0.021	-0.015	19.357	0.005	0.005	0.000	0.000	0.000	0.000
258	A	267	TRP	0	0.052	-0.005	15.677	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	268	LYS	1	0.846	0.939	14.920	0.022	0.022	0.000	0.000	0.000	0.000
260	A	269	THR	0	-0.023	-0.037	14.912	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	270	HIS	0	-0.004	0.012	11.276	0.010	0.010	0.000	0.000	0.000	0.000
262	A	271	GLU	-1	-0.868	-0.912	15.675	-0.079	-0.079	0.000	0.000	0.000	0.000
263	A	272	VAL	0	-0.005	-0.013	19.258	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	273	LYS	1	0.886	0.957	22.095	0.087	0.087	0.000	0.000	0.000	0.000
265	A	274	ILE	0	0.060	0.027	25.690	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.857	0.945	29.050	0.071	0.071	0.000	0.000	0.000	0.000
267	A	276	SER	0	0.001	-0.010	31.482	0.005	0.005	0.000	0.000	0.000	0.000
268	A	277	ILE	0	0.039	0.023	33.685	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	278	THR	0	-0.029	-0.011	36.087	0.005	0.005	0.000	0.000	0.000	0.000
270	A	279	NME	0	0.004	0.002	39.212	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE )