FMO DATABASE

FMODB ID: Z23QN

Calculation Name: 2VH1-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VH1

Chain ID: A

ChEMBL ID:

UniProt ID: P06136

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	205
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2144596.541277
FMO2-HF: Nuclear repulsion	2062652.130751
FMO2-HF: Total energy	-81944.410526
FMO2-MP2: Total energy	-82183.486498

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:57:ACE )

Summations of interaction energy for fragment #1(A:57: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.
-2.067	0.783	0.833	-1.728	-1.956	-0.012

Interaction energy analysis for fragmet #1(A:57:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.024

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	59	LYS	1	0.923	0.974	3.868	0.994	1.709	-0.005	-0.317	-0.393	0.001
4	A	60	LEU	0	0.027	0.022	6.599	-0.096	-0.096	0.000	0.000	0.000	0.000
5	A	61	VAL	0	-0.044	-0.023	9.855	0.114	0.114	0.000	0.000	0.000	0.000
6	A	62	LEU	0	0.021	0.008	12.265	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	63	THR	0	-0.047	-0.043	15.891	0.026	0.026	0.000	0.000	0.000	0.000
8	A	64	GLY	0	0.026	0.017	18.708	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	65	GLU	-1	-0.912	-0.959	22.434	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	66	ARG	1	0.883	0.947	19.060	0.077	0.077	0.000	0.000	0.000	0.000
11	A	67	HIS	0	-0.030	-0.004	25.718	0.008	0.008	0.000	0.000	0.000	0.000
12	A	68	TYR	0	-0.003	-0.017	28.730	0.003	0.003	0.000	0.000	0.000	0.000
13	A	69	THR	0	-0.057	-0.027	22.596	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	70	ARG	1	0.865	0.916	24.041	0.059	0.059	0.000	0.000	0.000	0.000
15	A	71	ASN	0	0.028	-0.012	19.095	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	72	ASP	-1	-0.856	-0.934	19.782	-0.129	-0.129	0.000	0.000	0.000	0.000
17	A	73	ASP	-1	-0.739	-0.817	21.312	-0.103	-0.103	0.000	0.000	0.000	0.000
18	A	74	ILE	0	0.025	-0.001	16.822	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	75	ARG	1	0.924	0.964	13.716	0.146	0.146	0.000	0.000	0.000	0.000
20	A	76	GLN	0	0.004	-0.029	17.876	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	77	SER	0	-0.045	-0.010	19.798	0.004	0.004	0.000	0.000	0.000	0.000
22	A	78	ILE	0	-0.004	-0.013	13.668	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	79	LEU	0	-0.011	-0.008	15.849	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	80	ALA	0	-0.030	0.007	18.107	0.009	0.009	0.000	0.000	0.000	0.000
25	A	81	LEU	0	-0.055	-0.029	17.751	0.011	0.011	0.000	0.000	0.000	0.000
26	A	82	GLY	0	-0.007	0.007	17.513	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	83	GLU	-1	-0.901	-0.938	15.564	-0.198	-0.198	0.000	0.000	0.000	0.000
28	A	84	PRO	0	0.009	0.013	12.916	-0.084	-0.084	0.000	0.000	0.000	0.000
29	A	85	GLY	0	-0.009	-0.013	9.024	0.032	0.032	0.000	0.000	0.000	0.000
30	A	86	THR	0	0.011	0.001	9.275	-0.138	-0.138	0.000	0.000	0.000	0.000
31	A	87	PHE	0	0.005	-0.004	7.402	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	88	MET	0	0.020	0.028	5.899	0.212	0.212	0.000	0.000	0.000	0.000
33	A	89	THR	0	-0.092	-0.055	9.266	0.108	0.108	0.000	0.000	0.000	0.000
34	A	90	GLN	0	0.028	0.026	11.975	0.133	0.133	0.000	0.000	0.000	0.000
35	A	91	ASP	-1	-0.831	-0.917	14.775	-0.292	-0.292	0.000	0.000	0.000	0.000
36	A	92	VAL	0	-0.003	-0.016	14.878	0.010	0.010	0.000	0.000	0.000	0.000
37	A	93	ASN	0	0.034	0.013	17.335	0.023	0.023	0.000	0.000	0.000	0.000
38	A	94	ILE	0	0.021	0.022	20.122	0.020	0.020	0.000	0.000	0.000	0.000
39	A	95	ILE	0	-0.016	-0.018	14.815	0.008	0.008	0.000	0.000	0.000	0.000
40	A	96	GLN	0	-0.078	-0.036	19.259	0.005	0.005	0.000	0.000	0.000	0.000
41	A	97	THR	0	0.028	0.019	21.646	0.019	0.019	0.000	0.000	0.000	0.000
42	A	98	GLN	0	-0.024	-0.017	21.504	0.021	0.021	0.000	0.000	0.000	0.000
43	A	99	ILE	0	-0.016	-0.020	18.769	0.012	0.012	0.000	0.000	0.000	0.000
44	A	100	GLU	-1	-0.885	-0.944	23.206	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	101	GLN	0	-0.035	-0.020	26.483	0.013	0.013	0.000	0.000	0.000	0.000
46	A	102	ARG	1	0.880	0.957	23.703	0.147	0.147	0.000	0.000	0.000	0.000
47	A	103	LEU	0	-0.056	-0.030	23.259	0.007	0.007	0.000	0.000	0.000	0.000
48	A	104	PRO	0	0.085	0.056	27.600	0.000	0.000	0.000	0.000	0.000	0.000
49	A	105	TRP	0	-0.025	-0.026	26.693	0.006	0.006	0.000	0.000	0.000	0.000
50	A	106	ILE	0	-0.065	-0.037	24.655	0.003	0.003	0.000	0.000	0.000	0.000
51	A	107	LYS	1	0.966	0.993	27.991	0.061	0.061	0.000	0.000	0.000	0.000
52	A	108	GLN	0	-0.020	-0.015	25.807	0.006	0.006	0.000	0.000	0.000	0.000
53	A	109	VAL	0	0.019	0.012	20.855	0.000	0.000	0.000	0.000	0.000	0.000
54	A	110	SER	0	-0.074	-0.025	20.104	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	111	VAL	0	0.068	0.027	15.587	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	112	ARG	1	0.936	0.967	14.925	0.206	0.206	0.000	0.000	0.000	0.000
57	A	113	LYS	1	0.900	0.951	10.664	0.628	0.628	0.000	0.000	0.000	0.000
58	A	114	GLN	0	0.008	0.001	10.093	0.096	0.096	0.000	0.000	0.000	0.000
59	A	115	TRP	0	0.010	0.045	8.350	-0.166	-0.166	0.000	0.000	0.000	0.000
60	A	116	PRO	0	-0.017	-0.014	5.234	0.050	0.050	0.000	0.000	0.000	0.000
61	A	117	ASP	-1	-0.878	-0.963	2.888	-3.736	-1.571	0.838	-1.398	-1.606	-0.013
62	A	118	GLU	-1	-0.946	-0.983	4.884	-0.345	-0.375	0.000	-0.013	0.043	0.000
63	A	119	LEU	0	0.029	0.005	7.551	0.078	0.078	0.000	0.000	0.000	0.000
64	A	120	LYS	1	0.864	0.934	10.546	0.261	0.261	0.000	0.000	0.000	0.000
65	A	121	ILE	0	0.006	0.013	13.397	0.001	0.001	0.000	0.000	0.000	0.000
66	A	122	HIS	0	-0.007	0.010	16.435	0.019	0.019	0.000	0.000	0.000	0.000
67	A	123	LEU	0	-0.006	-0.006	19.511	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	124	VAL	0	0.022	-0.001	22.627	0.011	0.011	0.000	0.000	0.000	0.000
69	A	125	GLU	-1	-0.720	-0.841	26.275	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	126	TYR	0	-0.003	0.008	28.759	0.005	0.005	0.000	0.000	0.000	0.000
71	A	127	VAL	0	0.016	0.003	32.446	0.001	0.001	0.000	0.000	0.000	0.000
72	A	128	PRO	0	-0.056	-0.015	34.610	0.002	0.002	0.000	0.000	0.000	0.000
73	A	129	ILE	0	-0.040	-0.036	37.812	0.003	0.003	0.000	0.000	0.000	0.000
74	A	130	ALA	0	-0.028	-0.019	41.216	0.003	0.003	0.000	0.000	0.000	0.000
75	A	131	ARG	1	0.911	0.968	40.195	0.028	0.028	0.000	0.000	0.000	0.000
76	A	132	TRP	0	0.022	-0.001	42.334	0.002	0.002	0.000	0.000	0.000	0.000
77	A	133	ASN	0	0.038	0.019	43.808	0.000	0.000	0.000	0.000	0.000	0.000
78	A	134	ASP	-1	-0.885	-0.955	45.082	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	135	GLN	0	-0.054	-0.028	41.032	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	136	HIS	0	0.000	0.015	39.195	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	137	MET	0	-0.067	-0.014	37.352	0.003	0.003	0.000	0.000	0.000	0.000
82	A	138	VAL	0	0.032	0.018	39.539	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	139	ASP	-1	-0.737	-0.851	36.263	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	140	ALA	0	-0.016	-0.006	38.759	0.002	0.002	0.000	0.000	0.000	0.000
85	A	141	GLU	-1	-0.900	-0.967	37.262	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	142	GLY	0	-0.066	-0.023	40.428	0.000	0.000	0.000	0.000	0.000	0.000
87	A	143	ASN	0	-0.090	-0.051	36.742	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	144	THR	0	0.016	0.003	38.737	0.002	0.002	0.000	0.000	0.000	0.000
89	A	145	PHE	0	-0.003	-0.005	33.861	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	146	SER	0	0.017	0.010	34.669	0.003	0.003	0.000	0.000	0.000	0.000
91	A	147	VAL	0	0.048	0.003	32.647	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	148	PRO	0	0.004	0.020	31.333	0.004	0.004	0.000	0.000	0.000	0.000
93	A	149	PRO	0	0.081	0.042	34.567	0.002	0.002	0.000	0.000	0.000	0.000
94	A	150	GLU	-1	-0.912	-0.977	33.972	-0.046	-0.046	0.000	0.000	0.000	0.000
95	A	151	ARG	1	0.715	0.849	27.078	0.074	0.074	0.000	0.000	0.000	0.000
96	A	152	THR	0	0.041	0.007	33.930	0.001	0.001	0.000	0.000	0.000	0.000
97	A	153	SER	0	-0.007	-0.001	36.785	0.002	0.002	0.000	0.000	0.000	0.000
98	A	154	LYS	1	0.934	0.967	38.762	0.019	0.019	0.000	0.000	0.000	0.000
99	A	155	GLN	0	0.048	0.040	36.276	0.000	0.000	0.000	0.000	0.000	0.000
100	A	156	VAL	0	-0.021	-0.018	40.639	0.000	0.000	0.000	0.000	0.000	0.000
101	A	157	LEU	0	-0.016	-0.004	39.655	0.000	0.000	0.000	0.000	0.000	0.000
102	A	158	PRO	0	0.014	0.024	44.231	0.001	0.001	0.000	0.000	0.000	0.000
103	A	159	MET	0	0.011	0.010	45.707	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	160	LEU	0	-0.031	-0.010	45.957	0.001	0.001	0.000	0.000	0.000	0.000
105	A	161	TYR	0	-0.038	-0.035	47.584	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	162	GLY	0	-0.005	-0.012	49.649	0.001	0.001	0.000	0.000	0.000	0.000
107	A	163	PRO	0	-0.068	-0.015	49.635	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	164	GLU	-1	-0.904	-0.958	44.511	-0.044	-0.044	0.000	0.000	0.000	0.000
109	A	165	GLY	0	0.078	0.047	45.634	0.001	0.001	0.000	0.000	0.000	0.000
110	A	166	SER	0	-0.064	-0.050	46.686	0.001	0.001	0.000	0.000	0.000	0.000
111	A	167	ALA	0	0.039	0.027	43.860	0.001	0.001	0.000	0.000	0.000	0.000
112	A	168	ASN	0	0.076	0.012	43.914	0.003	0.003	0.000	0.000	0.000	0.000
113	A	169	GLU	-1	-0.814	-0.862	46.263	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	170	VAL	0	-0.003	-0.017	48.661	0.002	0.002	0.000	0.000	0.000	0.000
115	A	171	LEU	0	0.006	0.018	43.517	0.002	0.002	0.000	0.000	0.000	0.000
116	A	172	GLN	0	0.009	-0.005	46.610	0.002	0.002	0.000	0.000	0.000	0.000
117	A	173	GLY	0	0.029	0.030	49.983	0.001	0.001	0.000	0.000	0.000	0.000
118	A	174	TYR	0	-0.005	-0.014	47.249	0.001	0.001	0.000	0.000	0.000	0.000
119	A	175	ARG	1	0.877	0.937	43.231	0.030	0.030	0.000	0.000	0.000	0.000
120	A	176	GLU	-1	-0.939	-0.963	50.501	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	177	MET	0	-0.039	-0.034	54.098	0.001	0.001	0.000	0.000	0.000	0.000
122	A	178	GLY	0	0.034	0.004	52.539	0.001	0.001	0.000	0.000	0.000	0.000
123	A	179	GLN	0	-0.049	-0.024	50.464	0.000	0.000	0.000	0.000	0.000	0.000
124	A	180	MET	0	-0.059	-0.014	54.346	0.001	0.001	0.000	0.000	0.000	0.000
125	A	181	LEU	0	0.000	-0.001	56.449	0.001	0.001	0.000	0.000	0.000	0.000
126	A	182	ALA	0	0.031	0.002	53.970	0.001	0.001	0.000	0.000	0.000	0.000
127	A	183	LYS	1	0.880	0.956	56.032	0.013	0.013	0.000	0.000	0.000	0.000
128	A	184	ASP	-1	-0.874	-0.929	58.527	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	185	ARG	1	0.931	0.951	58.106	0.011	0.011	0.000	0.000	0.000	0.000
130	A	186	PHE	0	-0.081	-0.025	57.619	0.000	0.000	0.000	0.000	0.000	0.000
131	A	187	THR	0	0.011	0.007	51.937	0.000	0.000	0.000	0.000	0.000	0.000
132	A	188	LEU	0	-0.038	-0.014	52.153	0.000	0.000	0.000	0.000	0.000	0.000
133	A	189	LYS	1	0.930	0.968	50.955	0.015	0.015	0.000	0.000	0.000	0.000
134	A	190	GLU	-1	-0.903	-0.959	50.398	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	191	ALA	0	-0.013	-0.013	51.502	0.001	0.001	0.000	0.000	0.000	0.000
136	A	192	ALA	0	0.016	0.019	51.735	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	193	MET	0	-0.013	0.016	52.796	0.001	0.001	0.000	0.000	0.000	0.000
138	A	194	THR	0	-0.129	-0.085	54.049	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	195	ALA	0	0.130	0.044	55.606	0.000	0.000	0.000	0.000	0.000	0.000
140	A	196	ARG	1	0.972	0.987	56.551	0.020	0.020	0.000	0.000	0.000	0.000
141	A	197	ARG	1	0.841	0.896	52.941	0.027	0.027	0.000	0.000	0.000	0.000
142	A	198	SER	0	-0.051	-0.029	58.712	0.001	0.001	0.000	0.000	0.000	0.000
143	A	199	TRP	0	0.062	0.029	52.730	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	200	GLN	0	-0.044	-0.030	57.487	0.002	0.002	0.000	0.000	0.000	0.000
145	A	201	LEU	0	0.013	0.011	55.544	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	202	THR	0	0.017	0.024	54.742	0.001	0.001	0.000	0.000	0.000	0.000
147	A	203	LEU	0	0.008	0.003	55.173	0.000	0.000	0.000	0.000	0.000	0.000
148	A	204	ASN	0	0.050	0.024	55.371	0.000	0.000	0.000	0.000	0.000	0.000
149	A	205	ASN	0	-0.026	-0.022	55.994	0.000	0.000	0.000	0.000	0.000	0.000
150	A	206	ASP	-1	-0.893	-0.939	57.089	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	207	ILE	0	-0.092	-0.044	58.918	0.000	0.000	0.000	0.000	0.000	0.000
152	A	208	LYS	1	0.979	1.001	57.879	0.017	0.017	0.000	0.000	0.000	0.000
153	A	209	LEU	0	0.011	0.002	60.340	0.001	0.001	0.000	0.000	0.000	0.000
154	A	210	ASN	0	-0.020	-0.026	61.091	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	211	LEU	0	0.059	0.027	59.790	0.001	0.001	0.000	0.000	0.000	0.000
156	A	212	GLY	0	0.020	0.016	62.714	0.000	0.000	0.000	0.000	0.000	0.000
157	A	213	ARG	1	0.914	0.948	61.951	0.019	0.019	0.000	0.000	0.000	0.000
158	A	214	GLY	0	-0.023	-0.007	63.438	0.000	0.000	0.000	0.000	0.000	0.000
159	A	215	ASP	-1	-0.842	-0.911	63.604	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	216	THR	0	-0.018	-0.024	59.592	0.001	0.001	0.000	0.000	0.000	0.000
161	A	217	MET	0	0.071	0.046	57.506	0.001	0.001	0.000	0.000	0.000	0.000
162	A	218	LYS	1	0.992	0.989	62.194	0.014	0.014	0.000	0.000	0.000	0.000
163	A	219	ARG	1	0.850	0.938	65.035	0.016	0.016	0.000	0.000	0.000	0.000
164	A	220	LEU	0	0.009	0.005	58.905	0.000	0.000	0.000	0.000	0.000	0.000
165	A	221	ALA	0	0.050	0.026	63.310	0.000	0.000	0.000	0.000	0.000	0.000
166	A	222	ARG	1	0.967	0.972	65.087	0.013	0.013	0.000	0.000	0.000	0.000
167	A	223	PHE	0	-0.017	-0.013	62.360	0.000	0.000	0.000	0.000	0.000	0.000
168	A	224	VAL	0	0.006	0.000	62.434	0.000	0.000	0.000	0.000	0.000	0.000
169	A	225	GLU	-1	-0.958	-0.960	65.335	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	226	LEU	0	-0.036	-0.027	68.850	0.000	0.000	0.000	0.000	0.000	0.000
171	A	227	TYR	0	-0.025	-0.004	64.656	0.000	0.000	0.000	0.000	0.000	0.000
172	A	228	PRO	0	-0.012	-0.009	67.417	0.000	0.000	0.000	0.000	0.000	0.000
173	A	229	VAL	0	0.047	0.009	69.266	0.000	0.000	0.000	0.000	0.000	0.000
174	A	230	LEU	0	0.021	0.014	70.301	0.000	0.000	0.000	0.000	0.000	0.000
175	A	231	GLN	0	-0.009	0.001	66.811	0.000	0.000	0.000	0.000	0.000	0.000
176	A	232	GLN	0	-0.008	-0.009	69.647	0.000	0.000	0.000	0.000	0.000	0.000
177	A	233	GLN	0	0.006	0.015	72.549	0.000	0.000	0.000	0.000	0.000	0.000
178	A	234	ALA	0	0.004	0.007	70.276	0.000	0.000	0.000	0.000	0.000	0.000
179	A	235	GLN	0	-0.028	-0.011	68.560	0.000	0.000	0.000	0.000	0.000	0.000
180	A	236	THR	0	-0.045	-0.030	71.812	0.000	0.000	0.000	0.000	0.000	0.000
181	A	237	ASP	-1	-0.912	-0.942	75.028	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	238	GLY	0	-0.035	-0.014	72.426	0.000	0.000	0.000	0.000	0.000	0.000
183	A	239	LYS	1	0.850	0.929	70.628	0.008	0.008	0.000	0.000	0.000	0.000
184	A	240	ARG	1	0.955	0.967	62.830	0.012	0.012	0.000	0.000	0.000	0.000
185	A	241	ILE	0	0.037	0.009	66.323	0.000	0.000	0.000	0.000	0.000	0.000
186	A	242	SER	0	-0.073	-0.039	64.259	0.000	0.000	0.000	0.000	0.000	0.000
187	A	243	TYR	0	0.012	0.007	63.601	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	244	VAL	0	0.027	0.011	65.032	0.001	0.001	0.000	0.000	0.000	0.000
189	A	245	ASP	-1	-0.779	-0.875	65.502	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	246	LEU	0	-0.024	-0.006	65.344	0.001	0.001	0.000	0.000	0.000	0.000
191	A	247	ARG	1	0.863	0.920	65.215	0.015	0.015	0.000	0.000	0.000	0.000
192	A	248	TYR	0	-0.042	-0.037	67.420	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	249	ASP	-1	-0.845	-0.911	70.732	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	250	SER	0	-0.109	-0.067	72.733	0.000	0.000	0.000	0.000	0.000	0.000
195	A	251	GLY	0	0.025	0.012	73.955	0.000	0.000	0.000	0.000	0.000	0.000
196	A	252	ALA	0	-0.012	-0.001	71.497	0.000	0.000	0.000	0.000	0.000	0.000
197	A	253	ALA	0	-0.011	0.014	71.127	0.000	0.000	0.000	0.000	0.000	0.000
198	A	254	VAL	0	0.022	-0.002	69.942	0.000	0.000	0.000	0.000	0.000	0.000
199	A	255	GLY	0	0.007	0.018	69.214	0.000	0.000	0.000	0.000	0.000	0.000
200	A	256	TRP	0	0.004	-0.001	68.672	0.000	0.000	0.000	0.000	0.000	0.000
201	A	257	ALA	0	-0.018	-0.012	66.703	0.000	0.000	0.000	0.000	0.000	0.000
202	A	258	PRO	0	0.023	0.003	68.141	0.000	0.000	0.000	0.000	0.000	0.000
203	A	259	LEU	0	-0.003	0.000	66.607	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	260	PRO	0	-0.035	-0.019	62.533	0.000	0.000	0.000	0.000	0.000	0.000
205	A	261	NME	0	0.045	0.041	64.982	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:ACE )