FMO DATABASE

FMODB ID: GNL71

Calculation Name: 4N77-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N77

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WH0

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	-2255323.134209
FMO2-HF: Nuclear repulsion	2180297.382787
FMO2-HF: Total energy	-75025.751422
FMO2-MP2: Total energy	-75251.369256

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:ACE )

Summations of interaction energy for fragment #1(A:1: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.
-0.11	0.182	11.14	-6.086	-5.343	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : -0.003

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	THR	0	0.083	0.014	3.811	0.073	1.414	0.000	-0.644	-0.696	-0.002
4	A	4	LEU	0	-0.055	-0.013	4.847	0.403	0.512	0.000	-0.009	-0.099	0.000
5	A	5	LEU	0	-0.020	-0.005	6.220	-0.089	-0.089	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.028	-0.022	9.335	0.114	0.114	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.960	0.992	12.419	-0.159	-0.159	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.046	-0.032	15.935	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.044	0.020	19.014	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.053	0.023	21.944	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.003	0.019	25.291	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.009	0.000	28.247	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.022	0.016	22.627	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.047	-0.023	26.415	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.033	0.022	20.661	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.034	0.022	25.870	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.016	0.032	25.714	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.835	0.890	26.972	0.055	0.055	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.072	0.063	29.407	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.759	0.860	30.302	0.053	0.053	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.054	0.066	30.576	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.714	-0.835	32.747	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.042	-0.029	32.471	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.782	0.870	33.220	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.829	-0.903	33.399	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.049	-0.051	28.480	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.019	-0.003	24.801	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.025	0.005	26.751	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.056	-0.068	22.040	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.008	-0.004	19.213	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.001	-0.014	20.900	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.850	0.899	15.770	0.266	0.266	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.016	-0.012	19.069	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.063	-0.025	21.326	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.057	0.021	14.973	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.029	0.015	16.143	0.016	0.016	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.016	-0.009	17.636	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.031	-0.008	16.298	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.030	0.005	12.630	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.024	0.013	15.670	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.032	-0.013	18.083	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.008	-0.004	15.396	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.013	0.000	12.646	0.025	0.025	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.061	-0.022	16.582	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.777	0.861	15.047	0.058	0.058	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.844	-0.933	21.012	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.916	0.935	23.810	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.886	0.936	25.585	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.876	-0.912	21.519	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.825	-0.869	20.615	-0.109	-0.109	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.030	-0.032	18.491	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.042	-0.059	17.972	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.722	-0.825	13.738	-0.159	-0.159	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.020	-0.023	12.931	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.062	-0.033	14.546	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.001	0.005	14.394	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.030	0.010	9.476	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.907	0.934	11.836	0.486	0.486	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.026	-0.004	12.075	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.008	-0.007	13.764	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.035	-0.021	14.857	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.804	0.864	16.064	0.028	0.028	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.049	-0.038	18.298	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.733	-0.820	19.067	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.954	0.981	21.833	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.988	0.980	24.940	0.039	0.039	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.022	0.027	26.988	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.049	-0.023	29.048	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.017	0.019	32.448	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.933	0.967	33.674	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.008	-0.008	35.410	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.886	-0.937	35.142	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.036	-0.035	37.379	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	NME	0	0.029	0.018	39.727	0.000	0.000	0.000	0.000	0.000	0.000
75	A	116	ACE	0	0.059	0.026	42.582	0.000	0.000	0.000	0.000	0.000	0.000
76	A	117	LYS	1	0.903	0.933	39.792	0.006	0.006	0.000	0.000	0.000	0.000
77	A	118	ARG	1	0.942	0.985	35.209	0.001	0.001	0.000	0.000	0.000	0.000
78	A	119	TYR	0	0.070	0.049	34.183	0.002	0.002	0.000	0.000	0.000	0.000
79	A	120	PHE	0	-0.055	-0.028	30.766	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	121	LEU	0	0.021	0.019	26.070	0.000	0.000	0.000	0.000	0.000	0.000
81	A	122	SER	0	-0.023	-0.031	29.042	0.004	0.004	0.000	0.000	0.000	0.000
82	A	123	ASP	-1	-0.887	-0.943	28.149	0.012	0.012	0.000	0.000	0.000	0.000
83	A	124	ALA	0	0.006	0.006	25.245	0.000	0.000	0.000	0.000	0.000	0.000
84	A	125	ALA	0	-0.030	-0.035	21.610	0.009	0.009	0.000	0.000	0.000	0.000
85	A	126	PHE	0	-0.012	-0.013	19.191	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	127	LEU	0	0.055	0.043	12.792	0.020	0.020	0.000	0.000	0.000	0.000
87	A	128	VAL	0	-0.037	-0.021	13.246	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	129	GLY	0	0.052	0.027	10.282	0.034	0.034	0.000	0.000	0.000	0.000
89	A	130	LEU	0	-0.045	-0.035	9.024	0.028	0.028	0.000	0.000	0.000	0.000
90	A	131	GLU	-1	-0.822	-0.911	7.494	-1.151	-1.151	0.000	0.000	0.000	0.000
91	A	132	GLY	0	0.016	-0.003	7.103	0.386	0.386	0.000	0.000	0.000	0.000
92	A	133	GLU	-1	-0.917	-0.953	6.596	-1.020	-1.020	0.000	0.000	0.000	0.000
93	A	134	ARG	0	0.140	0.071	2.386	-0.327	-1.846	6.071	-2.444	-2.108	-0.013
94	A	135	ALA	0	0.027	0.022	4.486	0.560	0.691	0.000	-0.013	-0.117	0.000
95	A	136	LEU	0	0.010	0.012	6.954	0.203	0.203	0.000	0.000	0.000	0.000
96	A	137	LEU	0	-0.003	-0.001	3.925	0.262	0.380	0.003	-0.048	-0.073	0.000
97	A	138	GLU	-1	-0.902	-0.956	3.285	1.932	2.608	0.032	-0.305	-0.403	-0.002
98	A	139	ALA	0	-0.049	-0.024	5.620	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	140	LEU	0	-0.022	-0.018	8.562	0.002	0.002	0.000	0.000	0.000	0.000
100	A	141	HIS	0	-0.001	0.010	6.636	0.092	0.092	0.000	0.000	0.000	0.000
101	A	142	ARG	1	0.933	0.953	8.451	-0.800	-0.800	0.000	0.000	0.000	0.000
102	A	143	ALA	0	-0.009	-0.005	11.207	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	144	LEU	0	-0.004	-0.013	10.700	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	145	LYS	1	0.891	0.972	13.387	-0.327	-0.327	0.000	0.000	0.000	0.000
105	A	146	ASN	0	-0.099	-0.051	15.011	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	147	PRO	0	-0.005	0.010	17.388	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	148	ARG	1	0.929	0.965	18.378	-0.108	-0.108	0.000	0.000	0.000	0.000
108	A	149	PHE	0	-0.045	-0.002	20.571	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	150	PRO	0	-0.015	-0.019	21.454	0.005	0.005	0.000	0.000	0.000	0.000
110	A	151	LEU	0	0.024	0.026	17.383	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	152	TYR	0	0.008	-0.016	21.668	0.002	0.002	0.000	0.000	0.000	0.000
112	A	153	LEU	0	0.002	0.017	20.764	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	154	GLY	0	0.070	0.034	23.751	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	155	ARG	1	0.740	0.869	25.930	0.009	0.009	0.000	0.000	0.000	0.000
115	A	156	LYS	1	0.966	0.969	27.866	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	157	SER	0	-0.049	-0.023	28.854	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	158	TYR	0	-0.029	0.010	27.234	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	159	VAL	0	0.003	-0.007	25.573	0.000	0.000	0.000	0.000	0.000	0.000
119	A	160	PRO	0	-0.017	-0.005	21.074	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	161	SER	0	-0.050	-0.012	23.212	0.009	0.009	0.000	0.000	0.000	0.000
121	A	162	PRO	0	0.057	0.011	19.827	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	163	PRO	0	0.013	-0.002	18.131	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	164	PRO	0	0.049	0.012	15.857	0.008	0.008	0.000	0.000	0.000	0.000
124	A	165	TYR	0	-0.025	0.005	10.540	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	166	LEU	0	0.019	0.017	11.005	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	167	PRO	0	-0.011	-0.013	10.298	0.095	0.095	0.000	0.000	0.000	0.000
127	A	168	ASP	-1	-0.843	-0.895	9.271	0.482	0.482	0.000	0.000	0.000	0.000
128	A	169	GLY	0	0.012	0.000	8.227	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	170	LEU	0	-0.033	-0.003	2.018	0.215	-1.036	4.491	-2.012	-1.227	-0.004
130	A	171	VAL	0	0.046	0.018	4.168	0.321	0.560	0.002	-0.047	-0.195	0.000
131	A	172	GLH	0	-0.010	-0.037	2.441	-1.213	-0.813	0.541	-0.557	-0.384	0.001
132	A	173	ALA	0	0.009	0.006	4.933	0.122	0.170	0.000	-0.007	-0.041	0.000
133	A	174	PRO	0	0.055	0.037	7.111	-0.330	-0.330	0.000	0.000	0.000	0.000
134	A	175	LEU	0	-0.034	-0.017	9.553	0.156	0.156	0.000	0.000	0.000	0.000
135	A	176	ALA	0	-0.024	-0.016	10.806	0.084	0.084	0.000	0.000	0.000	0.000
136	A	177	GLU	-1	-0.859	-0.933	11.569	-0.233	-0.233	0.000	0.000	0.000	0.000
137	A	178	ALA	0	-0.020	-0.008	8.216	0.081	0.081	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.047	-0.032	10.064	0.104	0.104	0.000	0.000	0.000	0.000
139	A	180	GLU	-1	-0.944	-0.978	12.947	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	181	GLY	0	-0.031	-0.024	13.612	0.031	0.031	0.000	0.000	0.000	0.000
141	A	182	TYR	0	-0.047	-0.040	10.921	0.013	0.013	0.000	0.000	0.000	0.000
142	A	183	PRO	0	0.043	0.030	13.597	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	184	TYR	0	0.001	-0.004	16.784	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	185	LEU	0	-0.007	-0.019	15.988	0.019	0.019	0.000	0.000	0.000	0.000
145	A	186	LEU	0	-0.126	-0.048	19.502	0.010	0.010	0.000	0.000	0.000	0.000
146	A	187	GLY	0	0.024	0.005	22.574	0.003	0.003	0.000	0.000	0.000	0.000
147	A	188	GLY	0	0.055	0.025	24.579	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	189	LYS	1	0.848	0.905	22.318	0.004	0.004	0.000	0.000	0.000	0.000
149	A	190	PRO	0	0.018	0.013	22.285	0.001	0.001	0.000	0.000	0.000	0.000
150	A	191	PRO	0	-0.010	0.006	25.147	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	192	GLU	-1	-0.968	-1.012	27.608	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	193	ASP	-1	-0.861	-0.926	25.628	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	194	LEU	0	-0.053	-0.020	20.745	0.003	0.003	0.000	0.000	0.000	0.000
154	A	195	LEU	0	-0.056	-0.020	23.530	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	196	LEU	0	0.032	0.012	16.446	0.003	0.003	0.000	0.000	0.000	0.000
156	A	197	ALA	0	-0.016	-0.004	19.571	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	198	LEU	0	0.002	0.000	15.778	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	199	GLU	-1	-0.811	-0.883	16.658	-0.251	-0.251	0.000	0.000	0.000	0.000
159	A	200	ALA	0	-0.054	-0.024	18.150	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	201	GLU	-1	-0.889	-0.947	20.647	-0.218	-0.218	0.000	0.000	0.000	0.000
161	A	202	GLU	-1	-0.912	-0.943	23.112	-0.110	-0.110	0.000	0.000	0.000	0.000
162	A	203	GLY	0	-0.021	-0.020	24.911	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	204	ARG	1	0.916	0.955	26.710	0.091	0.091	0.000	0.000	0.000	0.000
164	A	205	LEU	0	0.018	0.020	26.420	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	206	VAL	0	0.015	0.012	23.864	0.011	0.011	0.000	0.000	0.000	0.000
166	A	207	TYR	0	0.022	0.009	25.849	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	208	ASP	-1	-0.760	-0.867	22.473	-0.113	-0.113	0.000	0.000	0.000	0.000
168	A	209	GLN	0	0.098	0.059	18.825	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	210	PRO	0	-0.030	-0.028	19.716	0.014	0.014	0.000	0.000	0.000	0.000
170	A	211	ALA	0	0.012	-0.002	21.752	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	212	GLY	0	0.019	0.005	24.266	0.003	0.003	0.000	0.000	0.000	0.000
172	A	213	PRO	0	0.060	0.056	23.896	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	214	PHE	0	0.029	0.004	20.357	0.005	0.005	0.000	0.000	0.000	0.000
174	A	215	SER	0	-0.057	-0.034	25.650	0.004	0.004	0.000	0.000	0.000	0.000
175	A	216	GLU	-1	-0.935	-0.966	28.430	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	217	ARG	1	0.840	0.923	28.215	0.033	0.033	0.000	0.000	0.000	0.000
177	A	218	ARG	1	1.048	1.040	27.555	0.079	0.079	0.000	0.000	0.000	0.000
178	A	219	PHE	0	-0.030	-0.022	23.912	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	220	ALA	0	0.035	0.023	25.258	0.006	0.006	0.000	0.000	0.000	0.000
180	A	221	ALA	0	-0.020	-0.021	25.789	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	222	ARG	1	0.849	0.909	18.495	0.162	0.162	0.000	0.000	0.000	0.000
182	A	223	PHE	0	0.011	-0.001	23.267	0.018	0.018	0.000	0.000	0.000	0.000
183	A	224	VAL	0	-0.012	-0.004	20.956	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	225	ARG	1	0.839	0.887	20.041	0.198	0.198	0.000	0.000	0.000	0.000
185	A	226	GLU	-1	-0.883	-0.913	22.056	-0.090	-0.090	0.000	0.000	0.000	0.000
186	A	227	GLU	-1	-0.813	-0.890	20.820	-0.167	-0.167	0.000	0.000	0.000	0.000
187	A	228	VAL	0	0.002	-0.009	23.568	0.005	0.005	0.000	0.000	0.000	0.000
188	A	229	LEU	0	-0.002	0.004	18.516	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	230	PRO	0	0.042	0.018	22.481	0.010	0.010	0.000	0.000	0.000	0.000
190	A	231	LYS	1	0.975	0.994	22.892	0.019	0.019	0.000	0.000	0.000	0.000
191	A	232	GLU	-1	-0.950	-0.987	23.491	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	233	ARG	1	0.883	0.965	14.909	0.102	0.102	0.000	0.000	0.000	0.000
193	A	234	VAL	0	0.017	0.015	18.257	0.002	0.002	0.000	0.000	0.000	0.000
194	A	235	PRO	0	-0.019	0.015	16.306	0.007	0.007	0.000	0.000	0.000	0.000
195	A	236	GLU	-1	-0.959	-0.982	19.503	0.043	0.043	0.000	0.000	0.000	0.000
196	A	237	GLY	0	0.002	0.034	19.835	0.012	0.012	0.000	0.000	0.000	0.000
197	A	238	PRO	0	-0.063	-0.042	20.451	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	239	PRO	0	-0.028	-0.032	15.240	0.005	0.005	0.000	0.000	0.000	0.000
199	A	240	NME	0	0.004	0.023	15.831	-0.004	-0.004	0.000	0.000	0.000	0.000

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