FMO DATABASE

FMODB ID: N137Q

Calculation Name: 4ZG0-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZG0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VHN8

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	199
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2165599.182823
FMO2-HF: Nuclear repulsion	2088307.377617
FMO2-HF: Total energy	-77291.805206
FMO2-MP2: Total energy	-77516.600168

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:7:ACE )

Summations of interaction energy for fragment #1(A:7: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.
3.76	4.832	-0.006	-0.383	-0.682	-0.001

Interaction energy analysis for fragmet #1(A:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.009

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	9	LEU	0	-0.020	0.013	3.821	1.209	2.006	-0.006	-0.349	-0.442	-0.001
4	A	10	LYS	1	0.987	0.996	6.401	0.510	0.510	0.000	0.000	0.000	0.000
5	A	11	GLN	0	0.002	-0.006	9.952	0.145	0.145	0.000	0.000	0.000	0.000
6	A	12	ILE	0	-0.058	-0.015	12.412	0.024	0.024	0.000	0.000	0.000	0.000
7	A	13	SER	0	0.066	0.029	15.852	0.003	0.003	0.000	0.000	0.000	0.000
8	A	14	ARG	1	0.933	0.954	19.143	0.118	0.118	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.953	-0.984	20.945	-0.106	-0.106	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.935	-0.974	19.664	-0.156	-0.156	0.000	0.000	0.000	0.000
11	A	17	ALA	0	0.034	0.006	18.393	0.014	0.014	0.000	0.000	0.000	0.000
12	A	18	MET	0	-0.088	-0.049	20.116	0.017	0.017	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.967	0.984	23.374	0.115	0.115	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.062	-0.003	18.255	0.008	0.008	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.029	0.014	22.819	0.006	0.006	0.000	0.000	0.000	0.000
16	A	22	PRO	0	0.018	-0.016	23.727	0.000	0.000	0.000	0.000	0.000	0.000
17	A	23	GLY	0	-0.046	-0.009	23.315	0.006	0.006	0.000	0.000	0.000	0.000
18	A	24	TRP	0	-0.032	-0.012	15.092	0.009	0.009	0.000	0.000	0.000	0.000
19	A	25	SER	0	-0.008	0.005	18.231	0.002	0.002	0.000	0.000	0.000	0.000
20	A	26	HIS	0	0.085	0.037	18.314	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	27	SER	0	0.007	0.010	15.258	0.007	0.007	0.000	0.000	0.000	0.000
22	A	28	CYS	0	-0.051	-0.012	17.727	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	29	HIS	0	0.009	0.010	15.962	0.022	0.022	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.026	0.013	18.185	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	31	MET	0	-0.010	-0.003	16.961	0.006	0.006	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.024	0.010	19.141	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	33	TYR	0	0.009	-0.014	21.383	0.006	0.006	0.000	0.000	0.000	0.000
28	A	34	ALA	0	0.052	0.042	23.454	0.000	0.000	0.000	0.000	0.000	0.000
29	A	35	ALA	0	0.037	0.018	25.930	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	36	ASN	0	-0.033	-0.046	27.220	0.008	0.008	0.000	0.000	0.000	0.000
31	A	37	PRO	0	-0.006	-0.001	28.827	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.018	0.013	30.912	0.002	0.002	0.000	0.000	0.000	0.000
33	A	39	GLN	0	0.051	0.010	30.424	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	40	LEU	0	0.031	0.033	27.037	0.004	0.004	0.000	0.000	0.000	0.000
35	A	41	PHE	0	0.015	-0.005	29.922	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.025	0.010	33.633	0.001	0.001	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.846	0.922	31.917	0.002	0.002	0.000	0.000	0.000	0.000
38	A	44	ILE	0	-0.029	-0.007	25.980	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.048	0.020	27.342	0.002	0.002	0.000	0.000	0.000	0.000
40	A	46	MET	0	-0.025	-0.016	25.754	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	47	ARG	1	0.870	0.955	21.354	0.089	0.089	0.000	0.000	0.000	0.000
42	A	48	PHE	0	0.049	0.019	22.282	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.032	-0.002	23.231	0.007	0.007	0.000	0.000	0.000	0.000
44	A	50	VAL	0	0.035	0.018	17.894	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.008	0.013	21.130	0.012	0.012	0.000	0.000	0.000	0.000
46	A	52	MET	0	-0.039	-0.012	13.491	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	53	GLN	0	0.027	0.015	18.511	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	54	MET	0	0.018	0.023	18.735	0.017	0.017	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.816	0.898	16.488	-0.128	-0.128	0.000	0.000	0.000	0.000
50	A	56	PHE	0	0.060	0.028	20.511	0.011	0.011	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.846	-0.902	17.411	0.160	0.160	0.000	0.000	0.000	0.000
52	A	58	GLY	0	-0.004	-0.001	18.989	0.020	0.020	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.051	-0.017	13.271	0.021	0.021	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.018	-0.006	14.834	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	61	GLY	0	-0.014	-0.026	14.068	0.029	0.029	0.000	0.000	0.000	0.000
56	A	62	PHE	0	-0.008	-0.005	13.097	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	63	PRO	0	0.045	0.027	17.146	0.011	0.011	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.025	-0.001	19.564	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.022	0.014	19.094	0.015	0.015	0.000	0.000	0.000	0.000
60	A	66	PHE	0	-0.007	-0.009	17.139	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	67	VAL	0	-0.039	-0.011	21.087	0.001	0.001	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.777	-0.879	23.424	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.945	0.964	23.445	0.056	0.056	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.807	0.900	26.944	0.001	0.001	0.000	0.000	0.000	0.000
65	A	71	PHE	0	-0.040	-0.022	29.568	0.001	0.001	0.000	0.000	0.000	0.000
66	A	72	TRP	0	0.030	0.018	27.793	0.000	0.000	0.000	0.000	0.000	0.000
67	A	73	SER	0	0.054	0.034	27.970	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	74	LEU	0	0.039	-0.001	21.934	0.005	0.005	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.742	-0.851	24.736	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.911	-0.959	26.586	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	77	GLY	0	-0.040	-0.030	26.176	0.006	0.006	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.008	0.005	21.507	0.006	0.006	0.000	0.000	0.000	0.000
73	A	79	ASN	0	-0.021	-0.034	24.527	0.006	0.006	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.883	0.963	26.328	0.010	0.010	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.052	-0.017	23.083	0.004	0.004	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.026	-0.020	22.855	0.003	0.003	0.000	0.000	0.000	0.000
77	A	83	GLY	0	-0.019	0.026	26.459	0.001	0.001	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.048	0.022	30.237	0.004	0.004	0.000	0.000	0.000	0.000
79	A	85	GLY	0	-0.045	-0.038	32.155	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.060	-0.033	32.296	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	GLY	0	0.080	0.052	31.021	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	88	GLY	0	-0.011	0.006	32.078	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.038	-0.038	30.318	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.933	0.983	29.681	0.030	0.030	0.000	0.000	0.000	0.000
85	A	91	LEU	0	-0.026	-0.012	23.634	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	92	THR	0	-0.026	-0.024	27.115	0.004	0.004	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.910	-0.967	25.772	-0.108	-0.108	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.055	0.030	25.257	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.802	-0.889	23.834	-0.082	-0.082	0.000	0.000	0.000	0.000
90	A	96	TYR	0	-0.036	-0.056	18.163	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.023	-0.014	16.579	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	98	SER	0	0.005	-0.004	13.772	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	99	SER	0	-0.013	-0.001	15.157	0.040	0.040	0.000	0.000	0.000	0.000
94	A	100	HIS	0	-0.013	0.006	9.666	0.023	0.023	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.027	-0.003	11.349	0.087	0.087	0.000	0.000	0.000	0.000
96	A	102	THR	0	0.001	-0.004	8.826	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.974	-0.985	4.846	1.607	1.803	0.000	-0.010	-0.185	0.000
98	A	104	GLY	0	0.007	0.023	8.532	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	105	PRO	0	0.005	-0.015	11.105	0.065	0.065	0.000	0.000	0.000	0.000
100	A	106	HIS	0	0.036	0.003	14.720	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	107	ARG	1	0.945	0.983	14.562	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	108	VAL	0	0.008	0.016	13.860	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.007	0.010	13.627	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.021	-0.020	12.156	0.025	0.025	0.000	0.000	0.000	0.000
105	A	111	HIS	0	0.003	0.006	14.064	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.044	-0.016	13.615	0.023	0.023	0.000	0.000	0.000	0.000
107	A	113	TYR	0	-0.004	-0.021	16.495	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	114	ALA	0	-0.011	-0.007	19.000	0.004	0.004	0.000	0.000	0.000	0.000
109	A	115	ARG	1	0.863	0.929	20.928	0.063	0.063	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.039	-0.010	24.402	0.009	0.009	0.000	0.000	0.000	0.000
111	A	117	LEU	0	-0.020	-0.011	26.115	0.005	0.005	0.000	0.000	0.000	0.000
112	A	118	THR	0	0.037	0.000	28.936	0.000	0.000	0.000	0.000	0.000	0.000
113	A	119	LEU	0	0.026	-0.007	28.862	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.921	-0.953	31.083	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	121	GLN	0	0.043	0.017	31.282	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	122	LEU	0	-0.024	-0.007	24.853	0.002	0.002	0.000	0.000	0.000	0.000
117	A	123	HIS	0	-0.010	-0.008	29.041	0.004	0.004	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.022	0.015	31.290	0.004	0.004	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.011	-0.002	26.563	0.002	0.002	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.782	-0.896	27.226	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.032	-0.007	29.482	0.004	0.004	0.000	0.000	0.000	0.000
122	A	128	SER	0	-0.062	-0.034	31.085	0.002	0.002	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.024	0.005	27.796	0.002	0.002	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.015	-0.006	29.830	0.004	0.004	0.000	0.000	0.000	0.000
125	A	131	HIS	0	-0.036	-0.012	31.789	0.003	0.003	0.000	0.000	0.000	0.000
126	A	132	SER	0	-0.050	-0.014	29.679	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.948	0.946	32.064	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.824	-0.901	26.341	0.024	0.024	0.000	0.000	0.000	0.000
129	A	135	HIS	0	-0.060	-0.017	28.070	0.006	0.006	0.000	0.000	0.000	0.000
130	A	136	GLY	0	-0.034	-0.018	28.396	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.054	-0.023	28.512	0.003	0.003	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.901	-0.955	23.989	0.048	0.048	0.000	0.000	0.000	0.000
133	A	139	VAL	0	-0.033	-0.024	23.101	0.009	0.009	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.009	-0.010	23.665	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.032	0.018	24.547	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	142	LEU	0	-0.015	-0.006	23.267	0.005	0.005	0.000	0.000	0.000	0.000
137	A	143	VAL	0	-0.017	-0.009	19.926	0.003	0.003	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.844	0.905	21.813	0.004	0.004	0.000	0.000	0.000	0.000
139	A	145	VAL	0	-0.026	-0.010	17.163	0.008	0.008	0.000	0.000	0.000	0.000
140	A	146	PRO	0	-0.058	-0.001	19.009	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.058	-0.002	17.473	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	TYR	0	-0.020	0.007	19.975	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	149	THR	0	0.006	-0.008	19.496	0.007	0.007	0.000	0.000	0.000	0.000
144	A	150	GLN	0	-0.037	-0.013	21.748	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	LYS	1	0.985	0.971	24.000	0.009	0.009	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.802	-0.886	23.793	0.024	0.024	0.000	0.000	0.000	0.000
147	A	153	ARG	1	0.928	0.959	20.679	0.016	0.016	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.038	0.020	18.454	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.001	0.007	19.616	0.005	0.005	0.000	0.000	0.000	0.000
150	A	156	GLY	0	-0.016	-0.021	21.102	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	157	PHE	0	0.041	0.010	13.777	0.014	0.014	0.000	0.000	0.000	0.000
152	A	158	PRO	0	0.015	0.011	14.855	0.011	0.011	0.000	0.000	0.000	0.000
153	A	159	ASN	0	0.057	0.011	15.017	0.041	0.041	0.000	0.000	0.000	0.000
154	A	160	PHE	0	0.026	0.021	15.226	0.023	0.023	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.028	-0.013	10.839	0.023	0.023	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.064	-0.040	11.628	0.074	0.074	0.000	0.000	0.000	0.000
157	A	163	ASN	0	-0.056	-0.014	13.860	0.013	0.013	0.000	0.000	0.000	0.000
158	A	164	ALA	0	0.042	0.029	12.986	0.050	0.050	0.000	0.000	0.000	0.000
159	A	165	PHE	0	-0.015	-0.010	10.025	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	166	VAL	0	0.064	0.040	10.938	0.081	0.081	0.000	0.000	0.000	0.000
161	A	167	SER	0	0.028	0.010	5.738	-0.151	-0.151	0.000	0.000	0.000	0.000
162	A	168	THR	0	0.043	0.006	6.763	-0.093	-0.093	0.000	0.000	0.000	0.000
163	A	169	ALA	0	0.009	0.020	8.437	-0.130	-0.130	0.000	0.000	0.000	0.000
164	A	170	LYS	1	0.949	0.988	7.306	-0.530	-0.530	0.000	0.000	0.000	0.000
165	A	171	TYR	0	-0.012	-0.008	4.487	0.052	0.131	0.000	-0.024	-0.055	0.000
166	A	172	GLN	0	0.042	0.004	6.991	-0.058	-0.058	0.000	0.000	0.000	0.000
167	A	173	LEU	0	0.009	0.007	10.520	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.024	-0.015	7.193	0.009	0.009	0.000	0.000	0.000	0.000
169	A	175	PHE	0	0.001	0.001	9.811	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	176	ALA	0	0.039	0.007	11.341	0.048	0.048	0.000	0.000	0.000	0.000
171	A	177	LEU	0	-0.005	-0.017	13.836	0.031	0.031	0.000	0.000	0.000	0.000
172	A	178	LYS	1	0.930	0.976	11.234	0.625	0.625	0.000	0.000	0.000	0.000
173	A	179	VAL	0	0.008	0.019	15.360	0.034	0.034	0.000	0.000	0.000	0.000
174	A	180	LEU	0	-0.022	-0.010	17.218	0.031	0.031	0.000	0.000	0.000	0.000
175	A	181	ASN	0	-0.045	-0.013	18.998	0.009	0.009	0.000	0.000	0.000	0.000
176	A	182	MET	0	-0.019	0.009	18.801	0.021	0.021	0.000	0.000	0.000	0.000
177	A	183	MET	0	-0.067	-0.040	15.781	0.034	0.034	0.000	0.000	0.000	0.000
178	A	184	PRO	0	0.040	0.029	17.235	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	185	SER	0	0.066	0.003	13.329	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	186	GLU	-1	-0.914	-0.945	13.407	-0.205	-0.205	0.000	0.000	0.000	0.000
181	A	187	LYS	1	0.996	0.995	15.152	0.112	0.112	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.042	-0.012	11.530	0.024	0.024	0.000	0.000	0.000	0.000
183	A	189	ALA	0	0.000	0.006	10.548	0.016	0.016	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.919	-0.963	11.613	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	191	ALA	0	0.000	0.004	13.532	0.041	0.041	0.000	0.000	0.000	0.000
186	A	192	LEU	0	0.029	0.012	5.784	0.056	0.056	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.004	0.006	10.536	0.093	0.093	0.000	0.000	0.000	0.000
188	A	194	SER	0	-0.025	-0.016	11.842	0.049	0.049	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.016	-0.015	11.423	0.021	0.021	0.000	0.000	0.000	0.000
190	A	196	THR	0	-0.031	-0.021	9.342	0.087	0.087	0.000	0.000	0.000	0.000
191	A	197	GLU	-1	-0.932	-0.962	11.649	0.166	0.166	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.928	0.967	15.024	-0.146	-0.146	0.000	0.000	0.000	0.000
193	A	199	GLN	0	-0.090	-0.067	11.112	0.043	0.043	0.000	0.000	0.000	0.000
194	A	200	LYS	1	0.926	0.967	11.397	-0.360	-0.360	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.980	0.991	16.032	-0.108	-0.108	0.000	0.000	0.000	0.000
196	A	202	ALA	0	-0.080	-0.037	18.774	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.036	0.000	16.037	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.947	-0.962	19.676	0.133	0.133	0.000	0.000	0.000	0.000
199	A	205	NME	0	-0.004	0.000	22.269	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE )