FMO DATABASE

FMODB ID: Z693N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1849106.513912
FMO2-HF: Nuclear repulsion	1775871.876112
FMO2-HF: Total energy	-73234.6378
FMO2-MP2: Total energy	-73451.584712

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.
-15.589	-6.401	2.777	-5.688	-6.277	-0.04

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 : 0.020 / q_NPA : 0.021

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	-0.017	3.832	-4.288	-1.654	-0.014	-1.595	-1.025	0.010
4	X	5	GLU	-1	-0.815	-0.882	6.653	-1.179	-1.179	0.000	0.000	0.000	0.000
5	X	6	GLU	-1	-0.815	-0.891	2.393	-14.966	-9.991	2.649	-3.643	-3.981	-0.050
6	X	7	LEU	0	-0.057	-0.033	2.953	0.597	1.354	0.093	-0.212	-0.639	0.000
7	X	8	THR	0	-0.040	-0.044	5.085	0.789	0.843	-0.001	-0.002	-0.051	0.000
8	X	9	GLN	0	0.006	0.004	7.968	0.406	0.406	0.000	0.000	0.000	0.000
9	X	10	LEU	0	0.018	0.030	6.995	0.257	0.257	0.000	0.000	0.000	0.000
10	X	11	PHE	0	-0.005	-0.022	6.825	0.202	0.202	0.000	0.000	0.000	0.000
11	X	12	SER	0	0.024	-0.003	10.719	0.146	0.146	0.000	0.000	0.000	0.000
12	X	13	GLN	0	-0.024	0.002	11.099	0.076	0.076	0.000	0.000	0.000	0.000
13	X	14	VAL	0	-0.028	0.007	12.441	0.079	0.079	0.000	0.000	0.000	0.000
14	X	15	GLY	0	0.031	0.007	14.840	0.070	0.070	0.000	0.000	0.000	0.000
15	X	16	PHE	0	-0.113	-0.060	13.037	0.055	0.055	0.000	0.000	0.000	0.000
16	X	17	GLU	-1	-0.866	-0.936	16.057	-0.256	-0.256	0.000	0.000	0.000	0.000
17	X	18	ASP	-1	-0.824	-0.913	16.211	-0.379	-0.379	0.000	0.000	0.000	0.000
18	X	19	LYS	1	0.898	0.938	16.454	0.126	0.126	0.000	0.000	0.000	0.000
19	X	20	LYS	1	0.781	0.878	16.032	0.140	0.140	0.000	0.000	0.000	0.000
20	X	21	VAL	0	0.072	0.028	10.914	0.020	0.020	0.000	0.000	0.000	0.000
21	X	22	LYS	1	0.946	0.977	12.272	0.225	0.225	0.000	0.000	0.000	0.000
22	X	23	GLU	-1	-0.866	-0.916	14.151	-0.089	-0.089	0.000	0.000	0.000	0.000
23	X	24	ILE	0	0.038	0.014	10.167	0.047	0.047	0.000	0.000	0.000	0.000
24	X	25	VAL	0	0.030	0.028	8.105	0.075	0.075	0.000	0.000	0.000	0.000
25	X	26	LYS	1	0.875	0.936	10.239	0.232	0.232	0.000	0.000	0.000	0.000
26	X	27	ASN	0	-0.039	-0.011	12.403	0.138	0.138	0.000	0.000	0.000	0.000
27	X	28	LYS	1	0.981	0.971	7.747	-0.001	-0.001	0.000	0.000	0.000	0.000
28	X	29	LYS	1	1.034	1.042	8.110	-0.399	-0.399	0.000	0.000	0.000	0.000
29	X	30	VAL	0	0.005	-0.010	9.833	0.051	0.051	0.000	0.000	0.000	0.000
30	X	31	SER	0	-0.004	-0.004	6.653	-0.052	-0.052	0.000	0.000	0.000	0.000
31	X	32	ASP	-1	-0.845	-0.921	4.997	0.956	0.971	-0.001	-0.004	-0.010	0.000
32	X	33	SER	0	-0.015	-0.007	6.390	0.208	0.208	0.000	0.000	0.000	0.000
33	X	34	LEU	0	-0.021	-0.005	8.971	0.000	0.000	0.000	0.000	0.000	0.000
34	X	35	TYR	0	-0.025	-0.032	3.099	0.111	0.864	0.051	-0.232	-0.571	0.000
35	X	36	LYS	1	0.867	0.925	6.757	-0.555	-0.555	0.000	0.000	0.000	0.000
36	X	37	LEU	0	-0.031	-0.019	8.467	-0.125	-0.125	0.000	0.000	0.000	0.000
37	X	38	ILE	0	-0.026	-0.027	9.765	-0.056	-0.056	0.000	0.000	0.000	0.000
38	X	39	LYS	1	0.904	0.968	6.055	0.430	0.430	0.000	0.000	0.000	0.000
39	X	40	GLU	-1	-0.831	-0.882	10.752	0.403	0.403	0.000	0.000	0.000	0.000
40	X	41	THR	0	-0.076	-0.040	13.937	-0.035	-0.035	0.000	0.000	0.000	0.000
41	X	42	PRO	0	0.033	0.004	15.529	-0.010	-0.010	0.000	0.000	0.000	0.000
42	X	43	SER	0	0.005	-0.007	15.344	-0.012	-0.012	0.000	0.000	0.000	0.000
43	X	44	ASP	-1	-0.920	-0.950	16.697	-0.134	-0.134	0.000	0.000	0.000	0.000
44	X	45	TYR	0	0.014	0.009	17.528	0.008	0.008	0.000	0.000	0.000	0.000
45	X	46	GLN	0	-0.016	-0.004	18.633	-0.023	-0.023	0.000	0.000	0.000	0.000
46	X	47	TRP	0	0.028	0.012	14.671	0.023	0.023	0.000	0.000	0.000	0.000
47	X	48	ASN	0	0.042	0.014	19.240	0.000	0.000	0.000	0.000	0.000	0.000
48	X	49	LYS	1	0.986	0.978	20.412	0.083	0.083	0.000	0.000	0.000	0.000
49	X	50	SER	0	-0.035	-0.010	21.493	0.006	0.006	0.000	0.000	0.000	0.000
50	X	51	THR	0	0.083	0.027	19.762	0.002	0.002	0.000	0.000	0.000	0.000
51	X	52	ARG	1	0.923	0.982	16.311	0.229	0.229	0.000	0.000	0.000	0.000
52	X	53	ALA	0	-0.027	-0.015	16.865	0.005	0.005	0.000	0.000	0.000	0.000
53	X	54	LEU	0	-0.015	0.006	19.041	0.015	0.015	0.000	0.000	0.000	0.000
54	X	55	VAL	0	0.054	0.027	14.008	0.026	0.026	0.000	0.000	0.000	0.000
55	X	56	HIS	0	-0.015	-0.002	13.688	0.022	0.022	0.000	0.000	0.000	0.000
56	X	57	ASN	0	-0.014	-0.004	15.574	0.028	0.028	0.000	0.000	0.000	0.000
57	X	58	LEU	0	0.074	0.062	16.182	0.020	0.020	0.000	0.000	0.000	0.000
58	X	59	ALA	0	0.014	0.008	12.064	0.042	0.042	0.000	0.000	0.000	0.000
59	X	60	SER	0	-0.126	-0.076	14.005	0.044	0.044	0.000	0.000	0.000	0.000
60	X	61	PHE	0	-0.018	-0.017	16.226	0.010	0.010	0.000	0.000	0.000	0.000
61	X	62	VAL	0	0.014	0.009	13.546	0.007	0.007	0.000	0.000	0.000	0.000
62	X	63	LYS	1	0.879	0.938	13.520	-0.215	-0.215	0.000	0.000	0.000	0.000
63	X	64	GLY	0	-0.035	-0.022	10.675	-0.001	-0.001	0.000	0.000	0.000	0.000
64	X	65	THR	0	-0.076	-0.020	11.614	0.115	0.115	0.000	0.000	0.000	0.000
65	X	66	ASP	-1	-0.850	-0.937	12.891	0.806	0.806	0.000	0.000	0.000	0.000
66	X	67	LEU	0	-0.087	-0.035	14.732	-0.067	-0.067	0.000	0.000	0.000	0.000
67	X	68	PRO	0	0.023	0.000	17.384	0.004	0.004	0.000	0.000	0.000	0.000
68	X	69	LYS	1	0.882	0.943	19.621	-0.196	-0.196	0.000	0.000	0.000	0.000
69	X	70	SER	0	0.007	0.009	15.527	-0.005	-0.005	0.000	0.000	0.000	0.000
70	X	71	GLU	-1	-0.820	-0.918	17.172	0.195	0.195	0.000	0.000	0.000	0.000
71	X	72	LEU	0	-0.038	0.000	18.269	-0.041	-0.041	0.000	0.000	0.000	0.000
72	X	73	ILE	0	0.017	-0.007	19.374	-0.023	-0.023	0.000	0.000	0.000	0.000
73	X	74	VAL	0	-0.009	-0.002	15.311	-0.029	-0.029	0.000	0.000	0.000	0.000
74	X	75	ASN	0	-0.006	-0.020	18.553	-0.046	-0.046	0.000	0.000	0.000	0.000
75	X	76	GLY	0	0.047	0.034	21.303	-0.017	-0.017	0.000	0.000	0.000	0.000
76	X	77	ILE	0	-0.042	-0.025	18.929	-0.015	-0.015	0.000	0.000	0.000	0.000
77	X	78	ILE	0	-0.073	-0.031	18.348	-0.016	-0.016	0.000	0.000	0.000	0.000
78	X	79	ASN	0	-0.060	-0.042	21.550	-0.003	-0.003	0.000	0.000	0.000	0.000
79	X	80	GLY	0	-0.053	-0.016	24.779	-0.003	-0.003	0.000	0.000	0.000	0.000
80	X	81	ASP	-1	-0.747	-0.850	26.452	0.033	0.033	0.000	0.000	0.000	0.000
81	X	82	LEU	0	-0.071	-0.036	23.157	0.002	0.002	0.000	0.000	0.000	0.000
82	X	83	LYS	1	0.958	0.977	24.885	0.012	0.012	0.000	0.000	0.000	0.000
83	X	84	THR	0	0.028	0.008	26.694	-0.005	-0.005	0.000	0.000	0.000	0.000
84	X	85	SER	0	0.037	-0.015	23.618	0.005	0.005	0.000	0.000	0.000	0.000
85	X	86	LEU	0	-0.019	0.002	25.004	0.012	0.012	0.000	0.000	0.000	0.000
86	X	87	GLN	0	0.022	0.015	27.042	0.002	0.002	0.000	0.000	0.000	0.000
87	X	88	VAL	0	0.025	0.016	20.500	0.010	0.010	0.000	0.000	0.000	0.000
88	X	89	ASP	-1	-0.829	-0.896	23.169	0.110	0.110	0.000	0.000	0.000	0.000
89	X	90	ALA	0	-0.026	-0.011	24.599	0.013	0.013	0.000	0.000	0.000	0.000
90	X	91	ALA	0	0.061	0.034	23.959	0.008	0.008	0.000	0.000	0.000	0.000
91	X	92	PHE	0	-0.015	-0.023	18.779	0.013	0.013	0.000	0.000	0.000	0.000
92	X	93	LYS	1	0.768	0.858	22.722	-0.084	-0.084	0.000	0.000	0.000	0.000
93	X	94	TYR	0	0.036	0.031	25.646	0.008	0.008	0.000	0.000	0.000	0.000
94	X	95	VAL	0	0.053	0.021	21.428	0.001	0.001	0.000	0.000	0.000	0.000
95	X	96	LYS	1	0.899	0.953	21.834	-0.186	-0.186	0.000	0.000	0.000	0.000
96	X	97	ALA	0	-0.072	-0.028	23.785	0.007	0.007	0.000	0.000	0.000	0.000
97	X	98	ASN	0	-0.039	-0.025	27.034	-0.006	-0.006	0.000	0.000	0.000	0.000
98	X	99	GLY	0	0.040	0.036	23.927	0.001	0.001	0.000	0.000	0.000	0.000
99	X	100	GLU	-1	-0.837	-0.926	22.725	0.214	0.214	0.000	0.000	0.000	0.000
100	X	101	ALA	0	-0.015	-0.002	25.217	-0.011	-0.011	0.000	0.000	0.000	0.000
101	X	102	SER	0	-0.020	-0.018	25.085	-0.018	-0.018	0.000	0.000	0.000	0.000
102	X	103	THR	0	0.019	-0.001	26.825	0.000	0.000	0.000	0.000	0.000	0.000
103	X	104	LYS	1	0.910	0.950	26.581	-0.046	-0.046	0.000	0.000	0.000	0.000
104	X	105	MET	0	0.010	0.006	27.901	-0.003	-0.003	0.000	0.000	0.000	0.000
105	X	106	GLY	0	0.088	0.064	30.953	-0.004	-0.004	0.000	0.000	0.000	0.000
106	X	107	MET	0	0.001	0.011	24.513	0.003	0.003	0.000	0.000	0.000	0.000
107	X	108	ASN	0	-0.050	-0.052	28.257	0.002	0.002	0.000	0.000	0.000	0.000
108	X	109	GLU	-1	-0.938	-0.957	30.199	0.055	0.055	0.000	0.000	0.000	0.000
109	X	110	ASN	0	-0.084	-0.039	30.860	-0.003	-0.003	0.000	0.000	0.000	0.000
110	X	111	SER	0	-0.075	-0.064	27.986	0.006	0.006	0.000	0.000	0.000	0.000
111	X	112	GLY	0	0.013	-0.004	30.012	-0.005	-0.005	0.000	0.000	0.000	0.000
112	X	113	VAL	0	-0.010	-0.004	28.939	-0.006	-0.006	0.000	0.000	0.000	0.000
113	X	114	GLY	0	-0.019	-0.001	31.938	0.001	0.001	0.000	0.000	0.000	0.000
114	X	115	ILE	0	-0.062	-0.023	34.815	-0.002	-0.002	0.000	0.000	0.000	0.000
115	X	116	GLU	-1	-0.939	-0.968	35.836	-0.001	-0.001	0.000	0.000	0.000	0.000
116	X	117	ILE	0	-0.073	-0.026	38.268	0.000	0.000	0.000	0.000	0.000	0.000
117	X	118	THR	0	0.054	0.006	40.665	-0.002	-0.002	0.000	0.000	0.000	0.000
118	X	119	GLU	-1	-0.859	-0.939	43.171	-0.002	-0.002	0.000	0.000	0.000	0.000
119	X	120	ASP	-1	-0.896	-0.963	44.929	0.006	0.006	0.000	0.000	0.000	0.000
120	X	121	GLN	0	0.066	0.061	43.731	0.000	0.000	0.000	0.000	0.000	0.000
121	X	122	VAL	0	-0.012	-0.002	42.319	0.002	0.002	0.000	0.000	0.000	0.000
122	X	123	ARG	1	0.802	0.880	45.179	-0.001	-0.001	0.000	0.000	0.000	0.000
123	X	124	ASN	0	-0.030	-0.020	48.801	0.001	0.001	0.000	0.000	0.000	0.000
124	X	125	TYR	0	0.023	0.004	44.669	0.001	0.001	0.000	0.000	0.000	0.000
125	X	126	VAL	0	0.000	-0.002	46.652	0.001	0.001	0.000	0.000	0.000	0.000
126	X	127	MET	0	-0.031	-0.017	49.101	0.000	0.000	0.000	0.000	0.000	0.000
127	X	128	GLN	0	-0.086	-0.039	50.644	0.000	0.000	0.000	0.000	0.000	0.000
128	X	129	TYR	0	-0.005	-0.041	49.041	0.000	0.000	0.000	0.000	0.000	0.000
129	X	130	ILE	0	-0.002	-0.017	51.390	0.000	0.000	0.000	0.000	0.000	0.000
130	X	131	GLN	0	0.010	0.013	54.051	-0.001	-0.001	0.000	0.000	0.000	0.000
131	X	132	GLU	-1	-0.900	-0.943	51.898	0.021	0.021	0.000	0.000	0.000	0.000
132	X	133	ASN	0	-0.031	-0.001	51.971	0.001	0.001	0.000	0.000	0.000	0.000
133	X	134	LYS	1	0.925	0.970	55.684	-0.012	-0.012	0.000	0.000	0.000	0.000
134	X	135	GLU	-1	-0.887	-0.958	58.470	0.013	0.013	0.000	0.000	0.000	0.000
135	X	136	ARG	1	0.879	0.955	50.845	-0.020	-0.020	0.000	0.000	0.000	0.000
136	X	137	ILE	0	0.000	-0.019	53.467	-0.001	-0.001	0.000	0.000	0.000	0.000
137	X	138	LEU	0	-0.039	-0.020	57.094	-0.001	-0.001	0.000	0.000	0.000	0.000
138	X	139	THR	0	-0.053	-0.025	60.452	-0.001	-0.001	0.000	0.000	0.000	0.000
139	X	140	GLU	-1	-0.934	-0.963	56.507	0.012	0.012	0.000	0.000	0.000	0.000
140	X	141	ARG	1	0.799	0.877	57.900	-0.006	-0.006	0.000	0.000	0.000	0.000
141	X	142	TYR	0	-0.006	-0.047	54.180	0.000	0.000	0.000	0.000	0.000	0.000
142	X	143	LYS	1	0.904	0.969	53.338	-0.007	-0.007	0.000	0.000	0.000	0.000
143	X	144	LEU	0	0.044	0.032	51.612	0.001	0.001	0.000	0.000	0.000	0.000
144	X	145	VAL	0	0.004	0.010	48.937	0.001	0.001	0.000	0.000	0.000	0.000
145	X	146	PRO	0	-0.031	-0.029	46.516	0.000	0.000	0.000	0.000	0.000	0.000
146	X	147	GLY	0	0.009	0.005	45.951	0.001	0.001	0.000	0.000	0.000	0.000
147	X	148	ILE	0	0.038	0.029	47.190	0.001	0.001	0.000	0.000	0.000	0.000
148	X	149	PHE	0	0.038	0.004	40.157	0.001	0.001	0.000	0.000	0.000	0.000
149	X	150	ALA	0	-0.073	-0.049	42.296	0.001	0.001	0.000	0.000	0.000	0.000
150	X	151	ASP	-1	-0.773	-0.855	42.518	0.025	0.025	0.000	0.000	0.000	0.000
151	X	152	VAL	0	0.001	-0.007	43.323	0.001	0.001	0.000	0.000	0.000	0.000
152	X	153	LYS	1	0.821	0.922	38.393	-0.015	-0.015	0.000	0.000	0.000	0.000
153	X	154	ASN	0	-0.049	-0.017	39.360	0.004	0.004	0.000	0.000	0.000	0.000
154	X	155	LEU	0	0.020	0.039	40.766	0.003	0.003	0.000	0.000	0.000	0.000
155	X	156	LYS	1	0.898	0.920	39.693	-0.036	-0.036	0.000	0.000	0.000	0.000
156	X	157	GLU	-1	-0.854	-0.910	39.788	0.032	0.032	0.000	0.000	0.000	0.000
157	X	158	LEU	0	-0.028	-0.014	40.182	-0.002	-0.002	0.000	0.000	0.000	0.000
158	X	159	LYS	1	0.908	0.979	31.892	-0.058	-0.058	0.000	0.000	0.000	0.000
159	X	160	TRP	0	0.023	-0.016	30.408	0.003	0.003	0.000	0.000	0.000	0.000
160	X	161	ALA	0	0.026	0.032	35.323	-0.003	-0.003	0.000	0.000	0.000	0.000
161	X	162	ASP	-1	-0.759	-0.847	35.591	-0.005	-0.005	0.000	0.000	0.000	0.000
162	X	163	PRO	0	0.026	0.005	34.762	-0.001	-0.001	0.000	0.000	0.000	0.000
163	X	164	ARG	1	0.769	0.848	34.620	0.013	0.013	0.000	0.000	0.000	0.000
164	X	165	SER	0	-0.008	-0.002	38.862	-0.001	-0.001	0.000	0.000	0.000	0.000
165	X	166	PHE	0	0.033	0.011	38.861	0.000	0.000	0.000	0.000	0.000	0.000
166	X	167	LYS	1	0.818	0.897	42.831	-0.002	-0.002	0.000	0.000	0.000	0.000
167	X	168	PRO	0	0.048	0.015	43.833	0.000	0.000	0.000	0.000	0.000	0.000
168	X	169	ILE	0	0.035	0.031	44.885	0.000	0.000	0.000	0.000	0.000	0.000
169	X	170	ILE	0	0.003	0.002	45.606	0.001	0.001	0.000	0.000	0.000	0.000
170	X	171	ASP	-1	-0.825	-0.900	48.688	0.001	0.001	0.000	0.000	0.000	0.000
171	X	172	GLN	0	-0.004	0.002	50.118	0.001	0.001	0.000	0.000	0.000	0.000
172	X	173	GLU	-1	-0.742	-0.853	51.315	0.004	0.004	0.000	0.000	0.000	0.000
173	X	174	VAL	0	-0.001	0.001	52.304	0.001	0.001	0.000	0.000	0.000	0.000
174	X	175	LEU	0	-0.006	0.008	54.849	0.000	0.000	0.000	0.000	0.000	0.000
175	X	176	LYS	1	0.796	0.880	54.683	-0.003	-0.003	0.000	0.000	0.000	0.000
176	X	177	LEU	0	-0.035	-0.002	57.527	0.000	0.000	0.000	0.000	0.000	0.000
177	X	178	LEU	0	-0.045	-0.006	56.873	0.000	0.000	0.000	0.000	0.000	0.000
178	X	179	GLY	0	0.058	0.047	60.404	0.000	0.000	0.000	0.000	0.000	0.000
179	X	180	PRO	0	0.000	-0.011	59.882	0.000	0.000	0.000	0.000	0.000	0.000
180	X	181	LYS	1	0.907	0.958	53.294	0.000	0.000	0.000	0.000	0.000	0.000
181	X	182	ASP	-1	-0.741	-0.835	60.232	0.002	0.002	0.000	0.000	0.000	0.000
182	X	183	GLU	-1	-0.866	-0.934	62.692	0.003	0.003	0.000	0.000	0.000	0.000
183	X	184	ARG	1	0.821	0.878	63.493	-0.004	-0.004	0.000	0.000	0.000	0.000
184	X	185	ASP	-1	-0.879	-0.945	58.634	0.005	0.005	0.000	0.000	0.000	0.000
185	X	186	LEU	0	-0.035	-0.007	58.844	0.000	0.000	0.000	0.000	0.000	0.000
186	X	187	ILE	0	-0.038	-0.011	54.852	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)