FMO DATABASE

FMODB ID: R94R8

Calculation Name: 3TL4-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TL4

Chain ID: X

ChEMBL ID:

UniProt ID: P13188

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptAll
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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1852798.487809
FMO2-HF: Nuclear repulsion	1779563.565986
FMO2-HF: Total energy	-73234.921823
FMO2-MP2: Total energy	-73451.926786

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(X:2:SER)

Summations of interaction energy for fragment #1(X:2:SER)

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.
-17.792	-13.454	10.619	-6.867	-8.089	-0.049

Interaction energy analysis for fragmet #1(X:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / 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	X	4	VAL	0	0.009	-0.019	3.886	-2.630	-0.576	-0.010	-1.259	-0.786	0.007
4	X	5	GLU	-1	-0.811	-0.886	6.666	-1.979	-1.979	0.000	0.000	0.000	0.000
5	X	6	GLU	-1	-0.775	-0.847	2.079	-17.486	-17.336	9.801	-4.632	-5.319	-0.057
6	X	7	LEU	0	-0.038	-0.013	3.296	0.949	1.422	0.010	-0.091	-0.391	0.000
7	X	8	THR	0	-0.031	-0.040	5.245	0.746	0.798	-0.001	-0.001	-0.050	0.000
8	X	9	GLN	0	-0.006	0.016	7.768	0.501	0.501	0.000	0.000	0.000	0.000
9	X	10	LEU	0	0.027	0.030	6.465	0.300	0.300	0.000	0.000	0.000	0.000
10	X	11	PHE	0	-0.016	-0.025	7.035	0.212	0.212	0.000	0.000	0.000	0.000
11	X	12	SER	0	0.018	-0.012	10.525	0.135	0.135	0.000	0.000	0.000	0.000
12	X	13	GLN	0	-0.035	-0.010	10.557	0.072	0.072	0.000	0.000	0.000	0.000
13	X	14	VAL	0	-0.030	-0.002	11.950	0.081	0.081	0.000	0.000	0.000	0.000
14	X	15	GLY	0	0.036	0.009	14.380	0.069	0.069	0.000	0.000	0.000	0.000
15	X	16	PHE	0	-0.092	-0.058	12.862	0.051	0.051	0.000	0.000	0.000	0.000
16	X	17	GLU	-1	-0.808	-0.905	15.679	-0.225	-0.225	0.000	0.000	0.000	0.000
17	X	18	ASP	-1	-0.840	-0.915	16.005	-0.362	-0.362	0.000	0.000	0.000	0.000
18	X	19	LYS	1	0.907	0.944	16.252	0.099	0.099	0.000	0.000	0.000	0.000
19	X	20	LYS	1	0.789	0.888	15.841	0.049	0.049	0.000	0.000	0.000	0.000
20	X	21	VAL	0	0.055	0.037	10.884	0.030	0.030	0.000	0.000	0.000	0.000
21	X	22	LYS	1	0.954	0.972	12.530	0.280	0.280	0.000	0.000	0.000	0.000
22	X	23	GLU	-1	-0.834	-0.896	14.845	0.007	0.007	0.000	0.000	0.000	0.000
23	X	24	ILE	0	0.042	0.017	10.347	0.041	0.041	0.000	0.000	0.000	0.000
24	X	25	VAL	0	0.020	0.020	8.495	0.104	0.104	0.000	0.000	0.000	0.000
25	X	26	LYS	1	0.825	0.917	10.656	0.216	0.216	0.000	0.000	0.000	0.000
26	X	27	ASN	0	-0.005	0.002	12.854	0.158	0.158	0.000	0.000	0.000	0.000
27	X	28	LYS	1	0.954	0.968	7.752	-0.044	-0.044	0.000	0.000	0.000	0.000
28	X	29	LYS	1	1.049	1.041	8.259	-0.598	-0.598	0.000	0.000	0.000	0.000
29	X	30	VAL	0	-0.020	0.001	10.249	0.083	0.083	0.000	0.000	0.000	0.000
30	X	31	SER	0	-0.009	-0.008	6.957	-0.102	-0.102	0.000	0.000	0.000	0.000
31	X	32	ASP	-1	-0.839	-0.936	5.176	1.796	1.808	-0.001	-0.003	-0.007	0.000
32	X	33	SER	0	-0.040	-0.025	6.627	0.212	0.212	0.000	0.000	0.000	0.000
33	X	34	LEU	0	-0.018	-0.010	9.122	-0.014	-0.014	0.000	0.000	0.000	0.000
34	X	35	TYR	0	-0.030	-0.049	2.708	-0.772	0.825	0.820	-0.881	-1.536	0.001
35	X	36	LYS	1	0.838	0.907	6.526	-0.870	-0.870	0.000	0.000	0.000	0.000
36	X	37	LEU	0	-0.017	-0.019	8.675	-0.207	-0.207	0.000	0.000	0.000	0.000
37	X	38	ILE	0	-0.025	-0.011	9.490	-0.112	-0.112	0.000	0.000	0.000	0.000
38	X	39	LYS	1	0.908	0.967	5.419	0.014	0.014	0.000	0.000	0.000	0.000
39	X	40	GLU	-1	-0.810	-0.854	10.294	0.620	0.620	0.000	0.000	0.000	0.000
40	X	41	THR	0	-0.073	-0.054	13.552	-0.078	-0.078	0.000	0.000	0.000	0.000
41	X	42	PRO	0	0.026	0.007	15.249	-0.008	-0.008	0.000	0.000	0.000	0.000
42	X	43	SER	0	-0.013	-0.014	14.866	-0.013	-0.013	0.000	0.000	0.000	0.000
43	X	44	ASP	-1	-0.892	-0.940	16.424	-0.081	-0.081	0.000	0.000	0.000	0.000
44	X	45	TYR	0	0.023	0.012	17.349	-0.009	-0.009	0.000	0.000	0.000	0.000
45	X	46	GLN	0	-0.030	-0.008	18.262	-0.021	-0.021	0.000	0.000	0.000	0.000
46	X	47	TRP	0	0.034	0.011	14.410	0.022	0.022	0.000	0.000	0.000	0.000
47	X	48	ASN	0	0.048	0.022	18.692	-0.016	-0.016	0.000	0.000	0.000	0.000
48	X	49	LYS	1	0.983	0.978	20.457	0.047	0.047	0.000	0.000	0.000	0.000
49	X	50	SER	0	-0.036	0.004	22.073	0.013	0.013	0.000	0.000	0.000	0.000
50	X	51	THR	0	0.065	0.014	19.481	0.005	0.005	0.000	0.000	0.000	0.000
51	X	52	ARG	1	0.878	0.944	16.359	0.184	0.184	0.000	0.000	0.000	0.000
52	X	53	ALA	0	-0.020	-0.009	17.006	0.017	0.017	0.000	0.000	0.000	0.000
53	X	54	LEU	0	-0.016	0.002	19.075	0.023	0.023	0.000	0.000	0.000	0.000
54	X	55	VAL	0	0.054	0.031	13.874	0.033	0.033	0.000	0.000	0.000	0.000
55	X	56	HIS	0	-0.001	0.006	13.811	0.029	0.029	0.000	0.000	0.000	0.000
56	X	57	ASN	0	-0.033	-0.006	15.696	0.026	0.026	0.000	0.000	0.000	0.000
57	X	58	LEU	0	0.085	0.063	16.308	0.022	0.022	0.000	0.000	0.000	0.000
58	X	59	ALA	0	0.007	0.003	12.219	0.054	0.054	0.000	0.000	0.000	0.000
59	X	60	SER	0	-0.087	-0.063	14.084	0.056	0.056	0.000	0.000	0.000	0.000
60	X	61	PHE	0	-0.029	-0.021	16.521	0.003	0.003	0.000	0.000	0.000	0.000
61	X	62	VAL	0	0.019	0.013	13.348	-0.003	-0.003	0.000	0.000	0.000	0.000
62	X	63	LYS	1	0.889	0.951	13.335	-0.378	-0.378	0.000	0.000	0.000	0.000
63	X	64	GLY	0	-0.016	-0.013	10.605	-0.027	-0.027	0.000	0.000	0.000	0.000
64	X	65	THR	0	-0.092	-0.037	11.644	0.084	0.084	0.000	0.000	0.000	0.000
65	X	66	ASP	-1	-0.838	-0.922	13.037	1.076	1.076	0.000	0.000	0.000	0.000
66	X	67	LEU	0	-0.098	-0.059	14.257	-0.106	-0.106	0.000	0.000	0.000	0.000
67	X	68	PRO	0	0.019	0.006	17.288	0.008	0.008	0.000	0.000	0.000	0.000
68	X	69	LYS	1	0.855	0.930	19.575	-0.291	-0.291	0.000	0.000	0.000	0.000
69	X	70	SER	0	-0.018	-0.023	15.571	-0.011	-0.011	0.000	0.000	0.000	0.000
70	X	71	GLU	-1	-0.795	-0.905	17.273	0.324	0.324	0.000	0.000	0.000	0.000
71	X	72	LEU	0	-0.033	0.006	18.353	-0.054	-0.054	0.000	0.000	0.000	0.000
72	X	73	ILE	0	0.012	-0.004	19.436	-0.031	-0.031	0.000	0.000	0.000	0.000
73	X	74	VAL	0	-0.020	-0.006	15.312	-0.038	-0.038	0.000	0.000	0.000	0.000
74	X	75	ASN	0	-0.011	-0.028	18.515	-0.061	-0.061	0.000	0.000	0.000	0.000
75	X	76	GLY	0	0.043	0.025	21.282	-0.026	-0.026	0.000	0.000	0.000	0.000
76	X	77	ILE	0	-0.055	-0.032	18.931	-0.022	-0.022	0.000	0.000	0.000	0.000
77	X	78	ILE	0	-0.077	-0.035	18.090	-0.025	-0.025	0.000	0.000	0.000	0.000
78	X	79	ASN	0	-0.049	-0.040	21.409	-0.006	-0.006	0.000	0.000	0.000	0.000
79	X	80	GLY	0	-0.032	-0.007	24.785	-0.011	-0.011	0.000	0.000	0.000	0.000
80	X	81	ASP	-1	-0.748	-0.840	26.595	0.092	0.092	0.000	0.000	0.000	0.000
81	X	82	LEU	0	-0.050	-0.017	23.092	0.001	0.001	0.000	0.000	0.000	0.000
82	X	83	LYS	1	0.920	0.946	24.862	-0.052	-0.052	0.000	0.000	0.000	0.000
83	X	84	THR	0	0.021	0.005	26.792	-0.005	-0.005	0.000	0.000	0.000	0.000
84	X	85	SER	0	0.034	-0.017	23.730	0.006	0.006	0.000	0.000	0.000	0.000
85	X	86	LEU	0	-0.007	0.007	25.122	0.017	0.017	0.000	0.000	0.000	0.000
86	X	87	GLN	0	0.035	0.025	26.937	0.002	0.002	0.000	0.000	0.000	0.000
87	X	88	VAL	0	0.006	0.008	20.479	0.013	0.013	0.000	0.000	0.000	0.000
88	X	89	ASP	-1	-0.836	-0.896	23.158	0.198	0.198	0.000	0.000	0.000	0.000
89	X	90	ALA	0	-0.014	-0.001	24.863	0.015	0.015	0.000	0.000	0.000	0.000
90	X	91	ALA	0	0.046	0.030	23.809	0.009	0.009	0.000	0.000	0.000	0.000
91	X	92	PHE	0	-0.005	-0.017	18.842	0.015	0.015	0.000	0.000	0.000	0.000
92	X	93	LYS	1	0.771	0.860	22.688	-0.158	-0.158	0.000	0.000	0.000	0.000
93	X	94	TYR	0	0.049	0.032	25.840	0.008	0.008	0.000	0.000	0.000	0.000
94	X	95	VAL	0	0.048	0.021	21.457	-0.001	-0.001	0.000	0.000	0.000	0.000
95	X	96	LYS	1	0.904	0.954	21.375	-0.303	-0.303	0.000	0.000	0.000	0.000
96	X	97	ALA	0	-0.061	-0.024	23.578	0.005	0.005	0.000	0.000	0.000	0.000
97	X	98	ASN	0	-0.049	-0.025	26.804	-0.020	-0.020	0.000	0.000	0.000	0.000
98	X	99	GLY	0	0.032	0.025	23.653	-0.001	-0.001	0.000	0.000	0.000	0.000
99	X	100	GLU	-1	-0.831	-0.925	22.583	0.319	0.319	0.000	0.000	0.000	0.000
100	X	101	ALA	0	-0.010	0.001	24.826	-0.014	-0.014	0.000	0.000	0.000	0.000
101	X	102	SER	0	-0.021	-0.018	24.943	-0.024	-0.024	0.000	0.000	0.000	0.000
102	X	103	THR	0	0.029	0.002	26.667	0.001	0.001	0.000	0.000	0.000	0.000
103	X	104	LYS	1	0.892	0.937	26.100	-0.118	-0.118	0.000	0.000	0.000	0.000
104	X	105	MET	0	0.008	0.008	27.736	-0.004	-0.004	0.000	0.000	0.000	0.000
105	X	106	GLY	0	0.104	0.069	31.205	-0.006	-0.006	0.000	0.000	0.000	0.000
106	X	107	MET	0	-0.015	0.007	24.538	0.007	0.007	0.000	0.000	0.000	0.000
107	X	108	ASN	0	-0.040	-0.046	28.181	0.006	0.006	0.000	0.000	0.000	0.000
108	X	109	GLU	-1	-0.916	-0.945	30.037	0.104	0.104	0.000	0.000	0.000	0.000
109	X	110	ASN	0	-0.065	-0.043	30.717	-0.006	-0.006	0.000	0.000	0.000	0.000
110	X	111	SER	0	-0.079	-0.064	27.910	0.006	0.006	0.000	0.000	0.000	0.000
111	X	112	GLY	0	0.017	0.006	30.013	-0.005	-0.005	0.000	0.000	0.000	0.000
112	X	113	VAL	0	-0.035	-0.020	28.955	-0.008	-0.008	0.000	0.000	0.000	0.000
113	X	114	GLY	0	-0.015	-0.002	32.033	0.000	0.000	0.000	0.000	0.000	0.000
114	X	115	ILE	0	-0.059	-0.017	35.060	-0.005	-0.005	0.000	0.000	0.000	0.000
115	X	116	GLU	-1	-0.924	-0.961	35.937	0.034	0.034	0.000	0.000	0.000	0.000
116	X	117	ILE	0	-0.072	-0.036	38.455	0.000	0.000	0.000	0.000	0.000	0.000
117	X	118	THR	0	0.039	-0.004	40.965	-0.003	-0.003	0.000	0.000	0.000	0.000
118	X	119	GLU	-1	-0.847	-0.926	43.186	0.020	0.020	0.000	0.000	0.000	0.000
119	X	120	ASP	-1	-0.871	-0.945	45.224	0.027	0.027	0.000	0.000	0.000	0.000
120	X	121	GLN	0	0.046	0.060	43.111	-0.001	-0.001	0.000	0.000	0.000	0.000
121	X	122	VAL	0	-0.002	0.003	42.419	0.002	0.002	0.000	0.000	0.000	0.000
122	X	123	ARG	1	0.781	0.859	45.360	-0.021	-0.021	0.000	0.000	0.000	0.000
123	X	124	ASN	0	-0.034	-0.023	49.007	0.000	0.000	0.000	0.000	0.000	0.000
124	X	125	TYR	0	0.024	0.007	44.413	0.001	0.001	0.000	0.000	0.000	0.000
125	X	126	VAL	0	-0.015	-0.005	46.804	0.001	0.001	0.000	0.000	0.000	0.000
126	X	127	MET	0	-0.020	-0.017	49.316	-0.001	-0.001	0.000	0.000	0.000	0.000
127	X	128	GLN	0	-0.083	-0.038	50.547	-0.001	-0.001	0.000	0.000	0.000	0.000
128	X	129	TYR	0	-0.003	-0.036	49.511	-0.001	-0.001	0.000	0.000	0.000	0.000
129	X	130	ILE	0	-0.002	-0.018	51.647	0.000	0.000	0.000	0.000	0.000	0.000
130	X	131	GLN	0	0.015	0.018	54.310	-0.003	-0.003	0.000	0.000	0.000	0.000
131	X	132	GLU	-1	-0.903	-0.951	51.970	0.042	0.042	0.000	0.000	0.000	0.000
132	X	133	ASN	0	-0.022	-0.001	52.251	0.001	0.001	0.000	0.000	0.000	0.000
133	X	134	LYS	1	0.919	0.966	55.903	-0.027	-0.027	0.000	0.000	0.000	0.000
134	X	135	GLU	-1	-0.885	-0.955	58.782	0.027	0.027	0.000	0.000	0.000	0.000
135	X	136	ARG	1	0.833	0.917	50.796	-0.040	-0.040	0.000	0.000	0.000	0.000
136	X	137	ILE	0	-0.014	-0.019	53.741	-0.001	-0.001	0.000	0.000	0.000	0.000
137	X	138	LEU	0	-0.029	-0.023	57.173	-0.001	-0.001	0.000	0.000	0.000	0.000
138	X	139	THR	0	-0.061	-0.022	60.398	-0.001	-0.001	0.000	0.000	0.000	0.000
139	X	140	GLU	-1	-0.928	-0.966	56.400	0.026	0.026	0.000	0.000	0.000	0.000
140	X	141	ARG	1	0.830	0.899	58.049	-0.018	-0.018	0.000	0.000	0.000	0.000
141	X	142	TYR	0	-0.056	-0.076	54.298	0.001	0.001	0.000	0.000	0.000	0.000
142	X	143	LYS	1	0.786	0.904	53.648	-0.018	-0.018	0.000	0.000	0.000	0.000
143	X	144	LEU	0	0.048	0.036	51.956	0.001	0.001	0.000	0.000	0.000	0.000
144	X	145	VAL	0	0.001	0.010	49.087	0.002	0.002	0.000	0.000	0.000	0.000
145	X	146	PRO	0	-0.027	-0.028	46.699	0.001	0.001	0.000	0.000	0.000	0.000
146	X	147	GLY	0	0.018	0.014	45.990	0.003	0.003	0.000	0.000	0.000	0.000
147	X	148	ILE	0	0.035	0.031	47.255	0.002	0.002	0.000	0.000	0.000	0.000
148	X	149	PHE	0	0.040	-0.002	40.299	0.002	0.002	0.000	0.000	0.000	0.000
149	X	150	ALA	0	-0.061	-0.036	42.651	0.003	0.003	0.000	0.000	0.000	0.000
150	X	151	ASP	-1	-0.751	-0.848	42.977	0.049	0.049	0.000	0.000	0.000	0.000
151	X	152	VAL	0	0.001	-0.007	43.592	0.003	0.003	0.000	0.000	0.000	0.000
152	X	153	LYS	1	0.820	0.916	38.692	-0.043	-0.043	0.000	0.000	0.000	0.000
153	X	154	ASN	0	-0.045	-0.004	39.468	0.008	0.008	0.000	0.000	0.000	0.000
154	X	155	LEU	0	0.013	0.024	41.388	0.003	0.003	0.000	0.000	0.000	0.000
155	X	156	LYS	1	0.879	0.916	39.558	-0.067	-0.067	0.000	0.000	0.000	0.000
156	X	157	GLU	-1	-0.834	-0.901	39.587	0.066	0.066	0.000	0.000	0.000	0.000
157	X	158	LEU	0	-0.013	-0.006	40.128	-0.002	-0.002	0.000	0.000	0.000	0.000
158	X	159	LYS	1	0.865	0.957	32.035	-0.112	-0.112	0.000	0.000	0.000	0.000
159	X	160	TRP	0	0.021	-0.008	30.659	0.008	0.008	0.000	0.000	0.000	0.000
160	X	161	ALA	0	0.041	0.038	35.403	-0.004	-0.004	0.000	0.000	0.000	0.000
161	X	162	ASP	-1	-0.775	-0.863	35.924	0.032	0.032	0.000	0.000	0.000	0.000
162	X	163	PRO	0	0.030	0.014	35.088	-0.003	-0.003	0.000	0.000	0.000	0.000
163	X	164	ARG	1	0.772	0.852	34.640	-0.023	-0.023	0.000	0.000	0.000	0.000
164	X	165	SER	0	-0.004	-0.010	39.132	-0.003	-0.003	0.000	0.000	0.000	0.000
165	X	166	PHE	0	0.041	0.016	38.848	-0.002	-0.002	0.000	0.000	0.000	0.000
166	X	167	LYS	1	0.812	0.896	43.057	-0.023	-0.023	0.000	0.000	0.000	0.000
167	X	168	PRO	0	0.038	0.007	44.024	-0.001	-0.001	0.000	0.000	0.000	0.000
168	X	169	ILE	0	0.035	0.037	44.983	-0.001	-0.001	0.000	0.000	0.000	0.000
169	X	170	ILE	0	0.006	0.001	45.716	0.000	0.000	0.000	0.000	0.000	0.000
170	X	171	ASP	-1	-0.819	-0.889	48.871	0.020	0.020	0.000	0.000	0.000	0.000
171	X	172	GLN	0	0.004	0.003	50.170	0.000	0.000	0.000	0.000	0.000	0.000
172	X	173	GLU	-1	-0.743	-0.844	51.543	0.021	0.021	0.000	0.000	0.000	0.000
173	X	174	VAL	0	0.004	-0.005	52.479	0.000	0.000	0.000	0.000	0.000	0.000
174	X	175	LEU	0	-0.030	-0.003	54.979	-0.001	-0.001	0.000	0.000	0.000	0.000
175	X	176	LYS	1	0.786	0.873	54.861	-0.021	-0.021	0.000	0.000	0.000	0.000
176	X	177	LEU	0	-0.050	-0.006	57.528	0.000	0.000	0.000	0.000	0.000	0.000
177	X	178	LEU	0	-0.029	-0.002	57.086	0.000	0.000	0.000	0.000	0.000	0.000
178	X	179	GLY	0	0.064	0.060	60.633	-0.001	-0.001	0.000	0.000	0.000	0.000
179	X	180	PRO	0	0.013	0.004	59.940	0.001	0.001	0.000	0.000	0.000	0.000
180	X	181	LYS	1	0.918	0.963	53.591	-0.014	-0.014	0.000	0.000	0.000	0.000
181	X	182	ASP	-1	-0.760	-0.846	60.326	0.014	0.014	0.000	0.000	0.000	0.000
182	X	183	GLU	-1	-0.868	-0.950	62.747	0.013	0.013	0.000	0.000	0.000	0.000
183	X	184	ARG	1	0.835	0.889	63.506	-0.015	-0.015	0.000	0.000	0.000	0.000
184	X	185	ASP	-1	-0.784	-0.897	58.589	0.018	0.018	0.000	0.000	0.000	0.000
185	X	186	LEU	0	-0.040	-0.003	58.689	0.000	0.000	0.000	0.000	0.000	0.000
186	X	187	ILE	0	-0.005	0.008	54.838	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:2:SER)