FMO DATABASE

FMODB ID: MV7KZ

Calculation Name: 4ALN-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ALN

Chain ID: F

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2355318.125335
FMO2-HF: Nuclear repulsion	2276341.953781
FMO2-HF: Total energy	-78976.171554
FMO2-MP2: Total energy	-79210.103012

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(F:3:ASN)

Summations of interaction energy for fragment #1(F:3:ASN)

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.
-25.089	-21.47	14.633	-9.004	-9.247	-0.05

Interaction energy analysis for fragmet #1(F:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.019

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	F	5	GLU	-1	-0.781	-0.882	1.889	-18.316	-17.844	13.120	-7.461	-6.130	-0.045
4	F	6	ASN	0	-0.142	-0.075	5.005	1.046	1.099	-0.001	-0.006	-0.046	0.000
5	F	7	LYS	1	0.884	0.954	6.171	2.133	2.133	0.000	0.000	0.000	0.000
6	F	8	THR	0	-0.003	-0.010	8.863	-0.170	-0.170	0.000	0.000	0.000	0.000
7	F	9	TYR	0	-0.016	0.003	6.849	-0.010	-0.010	0.000	0.000	0.000	0.000
8	F	10	VAL	0	0.026	0.019	12.303	0.033	0.033	0.000	0.000	0.000	0.000
9	F	11	ILE	0	-0.046	-0.030	11.571	0.028	0.028	0.000	0.000	0.000	0.000
10	F	12	MET	0	-0.005	0.007	15.737	0.072	0.072	0.000	0.000	0.000	0.000
11	F	13	GLY	0	0.054	0.022	18.879	0.004	0.004	0.000	0.000	0.000	0.000
12	F	14	ILE	0	-0.085	-0.034	16.472	0.028	0.028	0.000	0.000	0.000	0.000
13	F	15	ALA	0	-0.054	-0.025	20.629	0.038	0.038	0.000	0.000	0.000	0.000
14	F	16	ASN	0	-0.001	-0.020	23.187	0.014	0.014	0.000	0.000	0.000	0.000
15	F	17	LYS	1	0.925	0.950	21.062	0.382	0.382	0.000	0.000	0.000	0.000
16	F	18	ARG	1	0.924	0.963	20.391	0.292	0.292	0.000	0.000	0.000	0.000
17	F	19	SER	0	0.074	0.063	20.206	0.018	0.018	0.000	0.000	0.000	0.000
18	F	20	ILE	0	0.121	0.052	16.328	-0.057	-0.057	0.000	0.000	0.000	0.000
19	F	21	ALA	0	0.035	0.021	15.899	-0.079	-0.079	0.000	0.000	0.000	0.000
20	F	22	PHE	0	0.001	-0.004	14.998	-0.114	-0.114	0.000	0.000	0.000	0.000
21	F	23	GLY	0	-0.039	-0.028	14.531	-0.091	-0.091	0.000	0.000	0.000	0.000
22	F	24	VAL	0	0.015	0.000	10.481	-0.152	-0.152	0.000	0.000	0.000	0.000
23	F	25	ALA	0	0.031	0.016	10.197	-0.314	-0.314	0.000	0.000	0.000	0.000
24	F	26	LYS	1	0.928	0.971	10.746	0.527	0.527	0.000	0.000	0.000	0.000
25	F	27	VAL	0	-0.011	0.009	6.410	-0.114	-0.114	0.000	0.000	0.000	0.000
26	F	28	LEU	0	0.042	0.010	5.750	-0.643	-0.643	0.000	0.000	0.000	0.000
27	F	29	ASP	-1	-0.779	-0.872	6.909	-2.333	-2.333	0.000	0.000	0.000	0.000
28	F	30	GLN	0	-0.071	-0.028	7.942	-0.288	-0.288	0.000	0.000	0.000	0.000
29	F	31	LEU	0	-0.043	-0.022	2.406	-1.409	0.042	1.463	-0.757	-2.157	0.000
30	F	32	GLY	0	-0.003	0.002	3.297	-3.953	-3.007	0.030	-0.628	-0.348	-0.005
31	F	33	ALA	0	-0.017	0.014	5.780	0.001	0.001	0.000	0.000	0.000	0.000
32	F	34	LYS	1	0.936	0.966	7.667	1.869	1.869	0.000	0.000	0.000	0.000
33	F	35	LEU	0	-0.039	-0.034	9.842	0.083	0.083	0.000	0.000	0.000	0.000
34	F	36	VAL	0	0.025	0.020	13.375	0.167	0.167	0.000	0.000	0.000	0.000
35	F	37	PHE	0	0.009	0.003	14.761	-0.024	-0.024	0.000	0.000	0.000	0.000
36	F	38	THR	0	0.066	0.031	18.883	0.052	0.052	0.000	0.000	0.000	0.000
37	F	39	TYR	0	-0.075	-0.053	21.779	-0.018	-0.018	0.000	0.000	0.000	0.000
38	F	40	ARG	1	0.903	0.946	24.495	0.332	0.332	0.000	0.000	0.000	0.000
39	F	41	LYS	1	0.968	0.969	27.723	0.286	0.286	0.000	0.000	0.000	0.000
40	F	42	GLU	-1	-0.720	-0.836	29.302	-0.379	-0.379	0.000	0.000	0.000	0.000
41	F	43	ARG	1	0.886	0.934	30.694	0.248	0.248	0.000	0.000	0.000	0.000
42	F	44	SER	0	-0.075	-0.055	26.552	-0.002	-0.002	0.000	0.000	0.000	0.000
43	F	45	ARG	1	0.920	0.981	26.247	0.437	0.437	0.000	0.000	0.000	0.000
44	F	46	LYS	1	0.962	0.975	26.024	0.300	0.300	0.000	0.000	0.000	0.000
45	F	47	GLU	-1	-0.829	-0.909	24.409	-0.451	-0.451	0.000	0.000	0.000	0.000
46	F	48	LEU	0	0.044	0.011	19.605	-0.021	-0.021	0.000	0.000	0.000	0.000
47	F	49	GLU	-1	-0.823	-0.895	21.847	-0.505	-0.505	0.000	0.000	0.000	0.000
48	F	50	LYS	1	0.770	0.863	22.902	0.406	0.406	0.000	0.000	0.000	0.000
49	F	51	LEU	0	-0.051	-0.022	19.656	-0.007	-0.007	0.000	0.000	0.000	0.000
50	F	52	LEU	0	-0.016	-0.009	17.312	-0.048	-0.048	0.000	0.000	0.000	0.000
51	F	53	GLU	-1	-0.816	-0.888	18.179	-0.501	-0.501	0.000	0.000	0.000	0.000
52	F	54	GLN	0	-0.114	-0.064	17.886	0.002	0.002	0.000	0.000	0.000	0.000
53	F	55	LEU	0	-0.062	-0.008	13.441	-0.016	-0.016	0.000	0.000	0.000	0.000
54	F	56	ASN	0	-0.066	-0.028	11.691	0.285	0.285	0.000	0.000	0.000	0.000
55	F	57	GLN	0	0.004	-0.030	10.936	-0.073	-0.073	0.000	0.000	0.000	0.000
56	F	58	PRO	0	-0.034	0.010	12.882	0.150	0.150	0.000	0.000	0.000	0.000
57	F	59	GLU	-1	-0.825	-0.925	15.762	-0.781	-0.781	0.000	0.000	0.000	0.000
58	F	60	ALA	0	-0.032	-0.003	17.753	-0.081	-0.081	0.000	0.000	0.000	0.000
59	F	61	HIS	1	0.854	0.922	17.246	0.963	0.963	0.000	0.000	0.000	0.000
60	F	62	LEU	0	-0.040	-0.022	20.058	-0.036	-0.036	0.000	0.000	0.000	0.000
61	F	63	TYR	0	-0.015	-0.046	21.095	0.016	0.016	0.000	0.000	0.000	0.000
62	F	64	GLN	0	-0.054	-0.025	24.449	-0.008	-0.008	0.000	0.000	0.000	0.000
63	F	65	ILE	0	0.027	0.006	23.349	0.012	0.012	0.000	0.000	0.000	0.000
64	F	66	ASP	-1	-0.822	-0.905	26.606	-0.322	-0.322	0.000	0.000	0.000	0.000
65	F	67	VAL	0	-0.006	-0.001	24.366	0.014	0.014	0.000	0.000	0.000	0.000
66	F	68	GLN	0	-0.104	-0.039	27.719	0.030	0.030	0.000	0.000	0.000	0.000
67	F	69	SER	0	-0.071	-0.067	30.836	0.021	0.021	0.000	0.000	0.000	0.000
68	F	70	ASP	-1	-0.823	-0.920	30.923	-0.246	-0.246	0.000	0.000	0.000	0.000
69	F	71	GLU	-1	-0.965	-0.972	30.847	-0.249	-0.249	0.000	0.000	0.000	0.000
70	F	72	GLU	-1	-0.791	-0.877	29.527	-0.327	-0.327	0.000	0.000	0.000	0.000
71	F	73	VAL	0	-0.026	-0.008	25.244	-0.032	-0.032	0.000	0.000	0.000	0.000
72	F	74	ILE	0	0.016	0.014	26.522	-0.025	-0.025	0.000	0.000	0.000	0.000
73	F	75	ASN	0	-0.067	-0.042	27.823	-0.013	-0.013	0.000	0.000	0.000	0.000
74	F	76	GLY	0	-0.006	-0.019	25.894	-0.019	-0.019	0.000	0.000	0.000	0.000
75	F	77	PHE	0	0.015	0.000	19.433	-0.045	-0.045	0.000	0.000	0.000	0.000
76	F	78	GLU	-1	-0.757	-0.847	23.881	-0.354	-0.354	0.000	0.000	0.000	0.000
77	F	79	GLN	0	-0.090	-0.038	25.901	0.018	0.018	0.000	0.000	0.000	0.000
78	F	80	ILE	0	0.001	0.009	19.570	-0.030	-0.030	0.000	0.000	0.000	0.000
79	F	81	GLY	0	0.054	0.015	21.718	-0.043	-0.043	0.000	0.000	0.000	0.000
80	F	82	LYS	1	0.728	0.847	22.786	0.325	0.325	0.000	0.000	0.000	0.000
81	F	83	ASP	-1	-0.860	-0.913	22.982	-0.504	-0.504	0.000	0.000	0.000	0.000
82	F	84	VAL	0	-0.133	-0.064	17.105	-0.055	-0.055	0.000	0.000	0.000	0.000
83	F	85	GLY	0	-0.019	0.001	18.410	-0.057	-0.057	0.000	0.000	0.000	0.000
84	F	86	ASN	0	-0.041	-0.035	17.785	0.000	0.000	0.000	0.000	0.000	0.000
85	F	87	ILE	0	-0.047	-0.033	15.138	-0.118	-0.118	0.000	0.000	0.000	0.000
86	F	88	ASP	-1	-0.741	-0.853	10.723	-1.398	-1.398	0.000	0.000	0.000	0.000
87	F	89	GLY	0	0.038	-0.027	12.239	0.088	0.088	0.000	0.000	0.000	0.000
88	F	90	VAL	0	-0.042	-0.012	13.156	-0.060	-0.060	0.000	0.000	0.000	0.000
89	F	91	TYR	0	0.012	-0.009	12.810	0.060	0.060	0.000	0.000	0.000	0.000
90	F	92	HIS	0	0.010	-0.031	14.796	-0.009	-0.009	0.000	0.000	0.000	0.000
91	F	93	SER	0	0.002	-0.007	17.781	0.075	0.075	0.000	0.000	0.000	0.000
92	F	94	ILE	0	-0.050	-0.016	19.559	0.024	0.024	0.000	0.000	0.000	0.000
93	F	109	THR	0	0.059	0.020	40.566	-0.001	-0.001	0.000	0.000	0.000	0.000
94	F	110	SER	0	-0.097	-0.071	43.124	0.000	0.000	0.000	0.000	0.000	0.000
95	F	111	ARG	1	1.003	1.004	41.935	0.095	0.095	0.000	0.000	0.000	0.000
96	F	112	GLU	-1	-0.813	-0.901	40.927	-0.123	-0.123	0.000	0.000	0.000	0.000
97	F	113	GLY	0	0.028	0.013	38.459	-0.009	-0.009	0.000	0.000	0.000	0.000
98	F	114	PHE	0	-0.003	-0.001	36.930	-0.010	-0.010	0.000	0.000	0.000	0.000
99	F	115	LEU	0	0.009	-0.008	35.981	-0.007	-0.007	0.000	0.000	0.000	0.000
100	F	116	LEU	0	0.014	0.038	34.451	-0.009	-0.009	0.000	0.000	0.000	0.000
101	F	117	ALA	0	0.009	-0.005	32.462	-0.016	-0.016	0.000	0.000	0.000	0.000
102	F	118	GLN	0	-0.006	-0.005	31.134	-0.020	-0.020	0.000	0.000	0.000	0.000
103	F	119	ASP	-1	-0.872	-0.938	30.712	-0.242	-0.242	0.000	0.000	0.000	0.000
104	F	120	ILE	0	0.039	0.006	28.172	-0.019	-0.019	0.000	0.000	0.000	0.000
105	F	121	SER	0	-0.097	-0.015	26.830	-0.029	-0.029	0.000	0.000	0.000	0.000
106	F	122	SER	0	-0.013	-0.023	25.919	-0.020	-0.020	0.000	0.000	0.000	0.000
107	F	123	TYR	0	0.022	0.019	26.684	-0.011	-0.011	0.000	0.000	0.000	0.000
108	F	124	SER	0	0.037	-0.018	25.546	-0.020	-0.020	0.000	0.000	0.000	0.000
109	F	125	LEU	0	-0.028	-0.003	20.054	-0.026	-0.026	0.000	0.000	0.000	0.000
110	F	126	THR	0	0.019	0.007	23.650	-0.012	-0.012	0.000	0.000	0.000	0.000
111	F	127	ILE	0	-0.010	0.019	25.835	-0.005	-0.005	0.000	0.000	0.000	0.000
112	F	128	VAL	0	0.045	0.009	20.640	-0.011	-0.011	0.000	0.000	0.000	0.000
113	F	129	ALA	0	-0.021	0.010	21.336	-0.025	-0.025	0.000	0.000	0.000	0.000
114	F	130	HIS	0	-0.043	-0.026	22.381	0.009	0.009	0.000	0.000	0.000	0.000
115	F	131	GLU	-1	-0.786	-0.891	24.647	-0.296	-0.296	0.000	0.000	0.000	0.000
116	F	132	ALA	0	0.015	-0.001	19.063	-0.013	-0.013	0.000	0.000	0.000	0.000
117	F	133	LYS	1	0.864	0.942	20.656	0.177	0.177	0.000	0.000	0.000	0.000
118	F	134	LYS	1	0.755	0.866	21.766	0.314	0.314	0.000	0.000	0.000	0.000
119	F	135	LEU	0	-0.087	-0.036	19.539	0.000	0.000	0.000	0.000	0.000	0.000
120	F	136	MET	0	-0.027	0.016	15.622	-0.070	-0.070	0.000	0.000	0.000	0.000
121	F	137	PRO	0	0.009	0.008	18.780	0.058	0.058	0.000	0.000	0.000	0.000
122	F	138	GLU	-1	-0.969	-0.985	17.215	-0.274	-0.274	0.000	0.000	0.000	0.000
123	F	139	GLY	0	0.011	0.022	16.734	0.069	0.069	0.000	0.000	0.000	0.000
124	F	140	GLY	0	0.015	-0.008	13.205	-0.096	-0.096	0.000	0.000	0.000	0.000
125	F	141	SER	0	-0.107	-0.038	10.871	0.137	0.137	0.000	0.000	0.000	0.000
126	F	142	ILE	0	0.032	0.010	13.097	-0.151	-0.151	0.000	0.000	0.000	0.000
127	F	143	VAL	0	0.005	-0.004	11.828	0.063	0.063	0.000	0.000	0.000	0.000
128	F	144	ALA	0	0.014	0.035	15.197	-0.047	-0.047	0.000	0.000	0.000	0.000
129	F	145	THR	0	-0.040	-0.005	16.203	0.001	0.001	0.000	0.000	0.000	0.000
130	F	146	THR	0	0.027	0.011	18.423	0.025	0.025	0.000	0.000	0.000	0.000
131	F	147	TYR	0	-0.015	-0.020	21.747	0.010	0.010	0.000	0.000	0.000	0.000
132	F	148	LEU	0	0.052	0.036	20.962	-0.005	-0.005	0.000	0.000	0.000	0.000
133	F	149	GLY	0	-0.030	-0.029	22.623	0.027	0.027	0.000	0.000	0.000	0.000
134	F	150	GLY	0	-0.078	-0.044	25.844	-0.022	-0.022	0.000	0.000	0.000	0.000
135	F	151	GLU	-1	-0.780	-0.867	28.510	-0.152	-0.152	0.000	0.000	0.000	0.000
136	F	152	PHE	0	-0.083	-0.073	29.104	-0.019	-0.019	0.000	0.000	0.000	0.000
137	F	153	ALA	0	-0.021	-0.005	31.596	0.007	0.007	0.000	0.000	0.000	0.000
138	F	154	VAL	0	-0.022	0.010	33.039	0.002	0.002	0.000	0.000	0.000	0.000
139	F	155	GLN	0	-0.008	-0.010	35.773	0.016	0.016	0.000	0.000	0.000	0.000
140	F	156	ASN	0	-0.012	-0.016	39.493	-0.002	-0.002	0.000	0.000	0.000	0.000
141	F	157	TYR	0	-0.034	-0.009	39.535	0.000	0.000	0.000	0.000	0.000	0.000
142	F	158	ASN	0	0.098	0.042	32.751	-0.012	-0.012	0.000	0.000	0.000	0.000
143	F	159	VAL	0	0.035	0.009	35.344	0.000	0.000	0.000	0.000	0.000	0.000
144	F	160	MET	0	0.052	0.021	30.711	-0.011	-0.011	0.000	0.000	0.000	0.000
145	F	161	GLY	0	0.024	0.024	30.775	-0.010	-0.010	0.000	0.000	0.000	0.000
146	F	162	VAL	0	-0.002	-0.006	30.960	-0.004	-0.004	0.000	0.000	0.000	0.000
147	F	163	ALA	0	-0.001	0.006	30.580	0.000	0.000	0.000	0.000	0.000	0.000
148	F	164	LYS	1	0.883	0.941	26.199	0.240	0.240	0.000	0.000	0.000	0.000
149	F	165	ALA	0	0.027	0.023	27.130	-0.005	-0.005	0.000	0.000	0.000	0.000
150	F	166	SER	0	0.003	0.007	28.389	0.001	0.001	0.000	0.000	0.000	0.000
151	F	167	LEU	0	0.009	0.019	22.586	0.002	0.002	0.000	0.000	0.000	0.000
152	F	168	GLU	-1	-0.846	-0.933	23.279	-0.139	-0.139	0.000	0.000	0.000	0.000
153	F	169	ALA	0	-0.054	-0.026	24.334	0.008	0.008	0.000	0.000	0.000	0.000
154	F	170	ASN	0	0.006	-0.019	25.327	0.009	0.009	0.000	0.000	0.000	0.000
155	F	171	VAL	0	-0.019	-0.009	19.679	-0.001	-0.001	0.000	0.000	0.000	0.000
156	F	172	LYS	1	0.910	0.966	21.994	0.116	0.116	0.000	0.000	0.000	0.000
157	F	173	TYR	0	0.000	-0.012	23.825	0.015	0.015	0.000	0.000	0.000	0.000
158	F	174	LEU	0	0.005	0.022	22.362	0.004	0.004	0.000	0.000	0.000	0.000
159	F	175	ALA	0	0.001	0.004	20.061	0.001	0.001	0.000	0.000	0.000	0.000
160	F	176	LEU	0	-0.111	-0.051	21.098	0.024	0.024	0.000	0.000	0.000	0.000
161	F	177	ASP	-1	-0.967	-1.001	24.159	-0.134	-0.134	0.000	0.000	0.000	0.000
162	F	178	LEU	0	0.008	-0.001	21.007	-0.004	-0.004	0.000	0.000	0.000	0.000
163	F	179	GLY	0	0.025	0.029	20.317	-0.001	-0.001	0.000	0.000	0.000	0.000
164	F	180	PRO	0	-0.056	-0.036	20.857	0.017	0.017	0.000	0.000	0.000	0.000
165	F	181	ASP	-1	-0.853	-0.911	21.717	-0.154	-0.154	0.000	0.000	0.000	0.000
166	F	182	ASN	0	-0.072	-0.048	15.663	0.012	0.012	0.000	0.000	0.000	0.000
167	F	183	ILE	0	-0.004	0.008	16.539	-0.050	-0.050	0.000	0.000	0.000	0.000
168	F	184	ARG	1	0.820	0.929	9.450	0.235	0.235	0.000	0.000	0.000	0.000
169	F	185	VAL	0	0.000	0.004	15.759	-0.099	-0.099	0.000	0.000	0.000	0.000
170	F	186	ASN	0	0.015	0.011	13.570	0.130	0.130	0.000	0.000	0.000	0.000
171	F	187	ALA	0	-0.011	-0.012	16.353	-0.075	-0.075	0.000	0.000	0.000	0.000
172	F	188	ILE	0	-0.010	0.008	12.592	0.010	0.010	0.000	0.000	0.000	0.000
173	F	189	SER	0	-0.022	-0.019	16.993	-0.018	-0.018	0.000	0.000	0.000	0.000
174	F	190	ALA	0	0.005	0.002	19.185	0.012	0.012	0.000	0.000	0.000	0.000
175	F	191	GLY	0	-0.029	-0.017	20.213	0.040	0.040	0.000	0.000	0.000	0.000
176	F	222	ASP	-1	-0.761	-0.893	16.864	-0.466	-0.466	0.000	0.000	0.000	0.000
177	F	223	GLN	0	-0.102	-0.067	16.458	-0.030	-0.030	0.000	0.000	0.000	0.000
178	F	224	VAL	0	-0.014	0.000	12.001	-0.126	-0.126	0.000	0.000	0.000	0.000
179	F	225	GLU	-1	-0.850	-0.905	11.967	-0.425	-0.425	0.000	0.000	0.000	0.000
180	F	226	VAL	0	0.002	0.000	12.472	-0.041	-0.041	0.000	0.000	0.000	0.000
181	F	227	GLY	0	0.029	0.004	10.737	-0.093	-0.093	0.000	0.000	0.000	0.000
182	F	228	LYS	1	0.862	0.924	7.776	-0.009	-0.009	0.000	0.000	0.000	0.000
183	F	229	THR	0	0.012	0.018	7.709	-0.288	-0.288	0.000	0.000	0.000	0.000
184	F	230	ALA	0	0.006	-0.004	9.148	0.002	0.002	0.000	0.000	0.000	0.000
185	F	231	ALA	0	0.012	0.011	4.378	-0.127	-0.112	-0.001	-0.003	-0.010	0.000
186	F	232	TYR	0	-0.018	-0.016	5.332	-0.299	-0.299	0.000	0.000	0.000	0.000
187	F	233	LEU	0	-0.007	-0.004	6.272	0.351	0.351	0.000	0.000	0.000	0.000
188	F	234	LEU	0	-0.020	0.000	7.818	0.239	0.239	0.000	0.000	0.000	0.000
189	F	235	SER	0	-0.039	-0.013	3.635	-0.035	0.141	0.005	-0.055	-0.126	0.000
190	F	236	ASP	-1	-0.887	-0.962	5.619	1.847	1.847	0.000	0.000	0.000	0.000
191	F	237	LEU	0	0.003	-0.004	3.184	-0.432	0.074	0.017	-0.094	-0.430	0.000
192	F	238	SER	0	-0.055	-0.017	6.332	0.011	0.011	0.000	0.000	0.000	0.000
193	F	239	SER	0	0.039	0.013	9.355	-0.250	-0.250	0.000	0.000	0.000	0.000
194	F	240	GLY	0	-0.028	-0.005	11.299	-0.066	-0.066	0.000	0.000	0.000	0.000
195	F	241	VAL	0	-0.074	-0.022	12.835	-0.048	-0.048	0.000	0.000	0.000	0.000
196	F	242	THR	0	0.059	0.014	14.331	-0.105	-0.105	0.000	0.000	0.000	0.000
197	F	243	GLY	0	0.020	0.000	16.940	0.034	0.034	0.000	0.000	0.000	0.000
198	F	244	GLU	-1	-0.935	-0.956	16.149	0.024	0.024	0.000	0.000	0.000	0.000
199	F	245	ASN	0	-0.066	-0.051	17.633	-0.105	-0.105	0.000	0.000	0.000	0.000
200	F	246	ILE	0	0.006	-0.002	12.919	0.040	0.040	0.000	0.000	0.000	0.000
201	F	247	HIS	0	0.011	0.008	17.012	-0.077	-0.077	0.000	0.000	0.000	0.000
202	F	248	VAL	0	-0.037	-0.013	14.444	0.023	0.023	0.000	0.000	0.000	0.000
203	F	249	ASP	-1	-0.736	-0.869	17.613	-0.143	-0.143	0.000	0.000	0.000	0.000
204	F	250	SER	0	-0.045	-0.027	20.001	0.026	0.026	0.000	0.000	0.000	0.000
205	F	251	GLY	0	0.006	-0.004	21.068	0.025	0.025	0.000	0.000	0.000	0.000
206	F	252	PHE	0	-0.031	-0.004	22.695	0.018	0.018	0.000	0.000	0.000	0.000
207	F	253	HIS	0	-0.073	-0.060	20.839	0.033	0.033	0.000	0.000	0.000	0.000
208	F	254	ALA	0	-0.032	0.003	25.242	0.009	0.009	0.000	0.000	0.000	0.000
209	F	255	ILE	0	-0.074	-0.025	26.900	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:3:ASN)