FMO DATABASE

FMODB ID: 6N59Z

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	OptH
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	-1847266.56975
FMO2-HF: Nuclear repulsion	1774032.854337
FMO2-HF: Total energy	-73233.715413
FMO2-MP2: Total energy	-73450.664585

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.
-23.646	-17.795	6.798	-6.085	-6.564	-0.059

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 : -0.024 / q_NPA : -0.008

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	0.000	-0.025	3.832	-2.392	-0.395	0.008	-1.122	-0.882	0.007
4	X	5	GLU	-1	-0.874	-0.929	6.808	0.015	0.015	0.000	0.000	0.000	0.000
5	X	6	GLU	-1	-0.847	-0.926	2.166	-19.757	-17.137	6.760	-4.603	-4.777	-0.068
6	X	7	LEU	0	-0.031	-0.023	3.730	-0.928	-0.165	0.024	-0.271	-0.517	0.002
7	X	8	THR	0	-0.046	-0.033	5.603	-0.371	-0.371	0.000	0.000	0.000	0.000
8	X	9	GLN	0	-0.021	-0.016	7.988	-0.117	-0.117	0.000	0.000	0.000	0.000
9	X	10	LEU	0	0.027	0.030	7.267	0.019	0.019	0.000	0.000	0.000	0.000
10	X	11	PHE	0	-0.016	-0.021	8.018	-0.004	-0.004	0.000	0.000	0.000	0.000
11	X	12	SER	0	0.024	0.002	11.238	-0.071	-0.071	0.000	0.000	0.000	0.000
12	X	13	GLN	0	0.000	0.014	11.099	-0.040	-0.040	0.000	0.000	0.000	0.000
13	X	14	VAL	0	-0.036	0.003	12.296	-0.016	-0.016	0.000	0.000	0.000	0.000
14	X	15	GLY	0	0.035	0.015	15.113	0.010	0.010	0.000	0.000	0.000	0.000
15	X	16	PHE	0	-0.125	-0.058	13.689	0.010	0.010	0.000	0.000	0.000	0.000
16	X	17	GLU	-1	-0.858	-0.937	16.677	0.104	0.104	0.000	0.000	0.000	0.000
17	X	18	ASP	-1	-0.815	-0.906	16.693	0.187	0.187	0.000	0.000	0.000	0.000
18	X	19	LYS	1	0.908	0.942	17.100	-0.146	-0.146	0.000	0.000	0.000	0.000
19	X	20	LYS	1	0.870	0.945	16.938	-0.350	-0.350	0.000	0.000	0.000	0.000
20	X	21	VAL	0	0.070	0.029	11.745	0.076	0.076	0.000	0.000	0.000	0.000
21	X	22	LYS	1	0.957	0.982	13.174	-0.232	-0.232	0.000	0.000	0.000	0.000
22	X	23	GLU	-1	-0.930	-0.973	15.017	0.452	0.452	0.000	0.000	0.000	0.000
23	X	24	ILE	0	0.029	0.010	11.097	0.034	0.034	0.000	0.000	0.000	0.000
24	X	25	VAL	0	0.002	0.011	8.860	0.105	0.105	0.000	0.000	0.000	0.000
25	X	26	LYS	1	0.826	0.918	11.102	-0.454	-0.454	0.000	0.000	0.000	0.000
26	X	27	ASN	0	-0.039	-0.005	12.860	0.088	0.088	0.000	0.000	0.000	0.000
27	X	28	LYS	1	1.036	0.990	7.906	-1.674	-1.674	0.000	0.000	0.000	0.000
28	X	29	LYS	1	1.018	1.032	8.155	-0.544	-0.544	0.000	0.000	0.000	0.000
29	X	30	VAL	0	0.007	-0.011	10.134	0.033	0.033	0.000	0.000	0.000	0.000
30	X	31	SER	0	0.000	-0.004	7.568	-0.135	-0.135	0.000	0.000	0.000	0.000
31	X	32	ASP	-1	-0.838	-0.912	4.780	3.725	3.777	-0.001	-0.005	-0.046	0.000
32	X	33	SER	0	-0.035	-0.018	7.017	-0.350	-0.350	0.000	0.000	0.000	0.000
33	X	34	LEU	0	-0.006	0.001	9.930	-0.187	-0.187	0.000	0.000	0.000	0.000
34	X	35	TYR	0	0.030	0.009	4.204	-0.175	0.244	0.007	-0.084	-0.342	0.000
35	X	36	LYS	1	0.953	0.974	7.257	-0.808	-0.808	0.000	0.000	0.000	0.000
36	X	37	LEU	0	-0.044	-0.018	8.267	-0.178	-0.178	0.000	0.000	0.000	0.000
37	X	38	ILE	0	-0.026	-0.025	10.130	-0.101	-0.101	0.000	0.000	0.000	0.000
38	X	39	LYS	1	0.913	0.973	6.848	0.786	0.786	0.000	0.000	0.000	0.000
39	X	40	GLU	-1	-0.876	-0.916	10.440	0.018	0.018	0.000	0.000	0.000	0.000
40	X	41	THR	0	-0.080	-0.048	13.478	0.031	0.031	0.000	0.000	0.000	0.000
41	X	42	PRO	0	0.019	-0.006	15.208	-0.043	-0.043	0.000	0.000	0.000	0.000
42	X	43	SER	0	0.015	-0.005	15.717	0.015	0.015	0.000	0.000	0.000	0.000
43	X	44	ASP	-1	-0.933	-0.952	16.751	-0.138	-0.138	0.000	0.000	0.000	0.000
44	X	45	TYR	0	0.021	0.019	18.084	0.038	0.038	0.000	0.000	0.000	0.000
45	X	46	GLN	0	-0.022	-0.007	18.701	0.008	0.008	0.000	0.000	0.000	0.000
46	X	47	TRP	0	0.035	0.017	14.824	0.051	0.051	0.000	0.000	0.000	0.000
47	X	48	ASN	0	0.049	0.020	19.694	0.005	0.005	0.000	0.000	0.000	0.000
48	X	49	LYS	1	0.965	0.964	21.162	-0.099	-0.099	0.000	0.000	0.000	0.000
49	X	50	SER	0	-0.046	-0.013	22.369	0.019	0.019	0.000	0.000	0.000	0.000
50	X	51	THR	0	0.108	0.036	20.328	0.024	0.024	0.000	0.000	0.000	0.000
51	X	52	ARG	1	0.915	0.966	17.190	-0.109	-0.109	0.000	0.000	0.000	0.000
52	X	53	ALA	0	-0.027	-0.016	17.763	0.054	0.054	0.000	0.000	0.000	0.000
53	X	54	LEU	0	-0.009	0.010	19.972	0.030	0.030	0.000	0.000	0.000	0.000
54	X	55	VAL	0	0.043	0.025	14.459	0.020	0.020	0.000	0.000	0.000	0.000
55	X	56	HIS	0	-0.004	0.001	14.380	0.011	0.011	0.000	0.000	0.000	0.000
56	X	57	ASN	0	-0.010	-0.003	16.515	0.009	0.009	0.000	0.000	0.000	0.000
57	X	58	LEU	0	0.064	0.049	16.443	0.017	0.017	0.000	0.000	0.000	0.000
58	X	59	ALA	0	0.014	0.005	12.876	0.015	0.015	0.000	0.000	0.000	0.000
59	X	60	SER	0	-0.111	-0.064	14.692	0.049	0.049	0.000	0.000	0.000	0.000
60	X	61	PHE	0	-0.026	-0.013	17.099	-0.008	-0.008	0.000	0.000	0.000	0.000
61	X	62	VAL	0	-0.011	-0.004	13.799	-0.017	-0.017	0.000	0.000	0.000	0.000
62	X	63	LYS	1	0.885	0.941	13.925	-0.418	-0.418	0.000	0.000	0.000	0.000
63	X	64	GLY	0	-0.041	-0.030	10.700	-0.002	-0.002	0.000	0.000	0.000	0.000
64	X	65	THR	0	-0.069	-0.011	11.634	-0.007	-0.007	0.000	0.000	0.000	0.000
65	X	66	ASP	-1	-0.855	-0.929	12.252	0.399	0.399	0.000	0.000	0.000	0.000
66	X	67	LEU	0	-0.093	-0.051	14.625	-0.023	-0.023	0.000	0.000	0.000	0.000
67	X	68	PRO	0	0.032	0.008	16.981	-0.013	-0.013	0.000	0.000	0.000	0.000
68	X	69	LYS	1	0.913	0.965	19.085	-0.027	-0.027	0.000	0.000	0.000	0.000
69	X	70	SER	0	-0.002	-0.001	15.314	0.011	0.011	0.000	0.000	0.000	0.000
70	X	71	GLU	-1	-0.838	-0.923	16.786	0.064	0.064	0.000	0.000	0.000	0.000
71	X	72	LEU	0	-0.078	-0.030	17.937	-0.016	-0.016	0.000	0.000	0.000	0.000
72	X	73	ILE	0	0.020	-0.005	19.399	-0.003	-0.003	0.000	0.000	0.000	0.000
73	X	74	VAL	0	0.006	0.006	15.246	0.005	0.005	0.000	0.000	0.000	0.000
74	X	75	ASN	0	0.008	-0.004	18.612	-0.016	-0.016	0.000	0.000	0.000	0.000
75	X	76	GLY	0	0.024	0.022	21.215	-0.009	-0.009	0.000	0.000	0.000	0.000
76	X	77	ILE	0	-0.022	-0.012	19.301	0.001	0.001	0.000	0.000	0.000	0.000
77	X	78	ILE	0	-0.068	-0.034	18.560	-0.009	-0.009	0.000	0.000	0.000	0.000
78	X	79	ASN	0	-0.077	-0.039	21.778	-0.005	-0.005	0.000	0.000	0.000	0.000
79	X	80	GLY	0	-0.060	-0.020	25.049	-0.006	-0.006	0.000	0.000	0.000	0.000
80	X	81	ASP	-1	-0.817	-0.904	26.712	0.044	0.044	0.000	0.000	0.000	0.000
81	X	82	LEU	0	-0.090	-0.046	23.306	0.006	0.006	0.000	0.000	0.000	0.000
82	X	83	LYS	1	0.960	0.977	25.351	-0.064	-0.064	0.000	0.000	0.000	0.000
83	X	84	THR	0	0.028	0.009	27.387	0.010	0.010	0.000	0.000	0.000	0.000
84	X	85	SER	0	0.027	-0.018	24.419	0.000	0.000	0.000	0.000	0.000	0.000
85	X	86	LEU	0	-0.024	0.000	25.771	0.012	0.012	0.000	0.000	0.000	0.000
86	X	87	GLN	0	0.014	0.002	27.541	0.003	0.003	0.000	0.000	0.000	0.000
87	X	88	VAL	0	0.020	0.015	21.072	0.000	0.000	0.000	0.000	0.000	0.000
88	X	89	ASP	-1	-0.851	-0.911	23.576	0.213	0.213	0.000	0.000	0.000	0.000
89	X	90	ALA	0	-0.028	-0.010	25.119	0.002	0.002	0.000	0.000	0.000	0.000
90	X	91	ALA	0	0.062	0.032	24.229	-0.003	-0.003	0.000	0.000	0.000	0.000
91	X	92	PHE	0	-0.012	-0.021	19.040	0.001	0.001	0.000	0.000	0.000	0.000
92	X	93	LYS	1	0.807	0.880	22.938	-0.183	-0.183	0.000	0.000	0.000	0.000
93	X	94	TYR	0	0.024	0.024	25.848	-0.005	-0.005	0.000	0.000	0.000	0.000
94	X	95	VAL	0	0.038	0.008	21.336	-0.008	-0.008	0.000	0.000	0.000	0.000
95	X	96	LYS	1	0.899	0.957	21.977	-0.248	-0.248	0.000	0.000	0.000	0.000
96	X	97	ALA	0	-0.071	-0.029	23.702	-0.003	-0.003	0.000	0.000	0.000	0.000
97	X	98	ASN	0	-0.033	-0.016	26.866	-0.013	-0.013	0.000	0.000	0.000	0.000
98	X	99	GLY	0	0.035	0.034	23.522	-0.010	-0.010	0.000	0.000	0.000	0.000
99	X	100	GLU	-1	-0.849	-0.947	21.928	0.040	0.040	0.000	0.000	0.000	0.000
100	X	101	ALA	0	-0.018	0.002	24.583	-0.014	-0.014	0.000	0.000	0.000	0.000
101	X	102	SER	0	-0.020	-0.009	24.672	-0.003	-0.003	0.000	0.000	0.000	0.000
102	X	103	THR	0	0.016	-0.006	26.317	-0.009	-0.009	0.000	0.000	0.000	0.000
103	X	104	LYS	1	1.011	1.001	26.727	-0.009	-0.009	0.000	0.000	0.000	0.000
104	X	105	MET	0	0.007	0.003	27.608	0.005	0.005	0.000	0.000	0.000	0.000
105	X	106	GLY	0	0.094	0.066	30.653	0.003	0.003	0.000	0.000	0.000	0.000
106	X	107	MET	0	-0.004	0.009	24.493	0.011	0.011	0.000	0.000	0.000	0.000
107	X	108	ASN	0	-0.002	-0.022	28.341	0.013	0.013	0.000	0.000	0.000	0.000
108	X	109	GLU	-1	-0.937	-0.956	30.209	0.052	0.052	0.000	0.000	0.000	0.000
109	X	110	ASN	0	-0.086	-0.041	30.906	0.003	0.003	0.000	0.000	0.000	0.000
110	X	111	SER	0	-0.065	-0.055	28.213	0.015	0.015	0.000	0.000	0.000	0.000
111	X	112	GLY	0	0.017	0.006	30.257	0.003	0.003	0.000	0.000	0.000	0.000
112	X	113	VAL	0	-0.002	0.000	29.061	-0.002	-0.002	0.000	0.000	0.000	0.000
113	X	114	GLY	0	-0.024	-0.005	32.154	-0.004	-0.004	0.000	0.000	0.000	0.000
114	X	115	ILE	0	-0.065	-0.021	35.101	-0.004	-0.004	0.000	0.000	0.000	0.000
115	X	116	GLU	-1	-0.942	-0.972	36.255	0.048	0.048	0.000	0.000	0.000	0.000
116	X	117	ILE	0	-0.071	-0.024	38.712	-0.003	-0.003	0.000	0.000	0.000	0.000
117	X	118	THR	0	0.054	0.020	41.267	0.002	0.002	0.000	0.000	0.000	0.000
118	X	119	GLU	-1	-0.879	-0.959	43.753	0.043	0.043	0.000	0.000	0.000	0.000
119	X	120	ASP	-1	-0.935	-0.978	45.624	0.035	0.035	0.000	0.000	0.000	0.000
120	X	121	GLN	0	0.055	0.032	43.992	0.001	0.001	0.000	0.000	0.000	0.000
121	X	122	VAL	0	-0.010	0.002	43.106	0.001	0.001	0.000	0.000	0.000	0.000
122	X	123	ARG	1	0.826	0.898	45.860	-0.041	-0.041	0.000	0.000	0.000	0.000
123	X	124	ASN	0	0.025	0.015	49.514	-0.001	-0.001	0.000	0.000	0.000	0.000
124	X	125	TYR	0	0.014	0.001	45.441	0.000	0.000	0.000	0.000	0.000	0.000
125	X	126	VAL	0	-0.005	-0.002	47.480	0.001	0.001	0.000	0.000	0.000	0.000
126	X	127	MET	0	-0.034	-0.017	49.847	0.000	0.000	0.000	0.000	0.000	0.000
127	X	128	GLN	0	-0.035	-0.007	50.740	-0.002	-0.002	0.000	0.000	0.000	0.000
128	X	129	TYR	0	-0.002	-0.041	49.670	-0.001	-0.001	0.000	0.000	0.000	0.000
129	X	130	ILE	0	-0.006	-0.012	52.103	0.000	0.000	0.000	0.000	0.000	0.000
130	X	131	GLN	0	-0.022	-0.015	54.833	-0.001	-0.001	0.000	0.000	0.000	0.000
131	X	132	GLU	-1	-0.946	-0.976	52.522	0.048	0.048	0.000	0.000	0.000	0.000
132	X	133	ASN	0	-0.029	-0.010	52.788	0.001	0.001	0.000	0.000	0.000	0.000
133	X	134	LYS	1	0.936	0.991	56.459	-0.036	-0.036	0.000	0.000	0.000	0.000
134	X	135	GLU	-1	-0.897	-0.965	59.277	0.037	0.037	0.000	0.000	0.000	0.000
135	X	136	ARG	1	0.908	0.962	52.319	-0.056	-0.056	0.000	0.000	0.000	0.000
136	X	137	ILE	0	0.005	-0.020	54.299	0.001	0.001	0.000	0.000	0.000	0.000
137	X	138	LEU	0	-0.039	-0.020	58.014	0.000	0.000	0.000	0.000	0.000	0.000
138	X	139	THR	0	-0.054	-0.016	61.438	-0.001	-0.001	0.000	0.000	0.000	0.000
139	X	140	GLU	-1	-0.940	-0.968	57.524	0.050	0.050	0.000	0.000	0.000	0.000
140	X	141	ARG	1	0.810	0.894	58.883	-0.039	-0.039	0.000	0.000	0.000	0.000
141	X	142	TYR	0	-0.012	-0.071	55.276	0.003	0.003	0.000	0.000	0.000	0.000
142	X	143	LYS	1	0.931	0.974	54.329	-0.046	-0.046	0.000	0.000	0.000	0.000
143	X	144	LEU	0	0.039	0.032	52.383	0.003	0.003	0.000	0.000	0.000	0.000
144	X	145	VAL	0	0.011	0.010	49.887	0.002	0.002	0.000	0.000	0.000	0.000
145	X	146	PRO	0	-0.035	-0.034	47.543	0.002	0.002	0.000	0.000	0.000	0.000
146	X	147	GLY	0	0.015	0.009	46.926	0.004	0.004	0.000	0.000	0.000	0.000
147	X	148	ILE	0	0.034	0.025	48.123	0.001	0.001	0.000	0.000	0.000	0.000
148	X	149	PHE	0	-0.012	-0.013	41.176	0.002	0.002	0.000	0.000	0.000	0.000
149	X	150	ALA	0	-0.061	-0.039	43.247	0.003	0.003	0.000	0.000	0.000	0.000
150	X	151	ASP	-1	-0.793	-0.859	43.391	0.074	0.074	0.000	0.000	0.000	0.000
151	X	152	VAL	0	-0.002	-0.008	44.068	0.000	0.000	0.000	0.000	0.000	0.000
152	X	153	LYS	1	0.873	0.937	39.079	-0.095	-0.095	0.000	0.000	0.000	0.000
153	X	154	ASN	0	-0.042	-0.016	40.118	0.008	0.008	0.000	0.000	0.000	0.000
154	X	155	LEU	0	0.016	0.041	41.513	0.000	0.000	0.000	0.000	0.000	0.000
155	X	156	LYS	1	0.971	0.976	40.244	-0.061	-0.061	0.000	0.000	0.000	0.000
156	X	157	GLU	-1	-0.925	-0.966	40.279	0.063	0.063	0.000	0.000	0.000	0.000
157	X	158	LEU	0	-0.028	-0.012	40.798	-0.002	-0.002	0.000	0.000	0.000	0.000
158	X	159	LYS	1	0.933	0.985	32.849	-0.104	-0.104	0.000	0.000	0.000	0.000
159	X	160	TRP	0	0.002	-0.024	30.828	0.010	0.010	0.000	0.000	0.000	0.000
160	X	161	ALA	0	0.026	0.034	35.885	-0.002	-0.002	0.000	0.000	0.000	0.000
161	X	162	ASP	-1	-0.771	-0.883	36.378	0.086	0.086	0.000	0.000	0.000	0.000
162	X	163	PRO	0	0.018	0.009	35.642	-0.005	-0.005	0.000	0.000	0.000	0.000
163	X	164	ARG	1	0.783	0.876	35.452	-0.081	-0.081	0.000	0.000	0.000	0.000
164	X	165	SER	0	0.006	0.007	39.804	-0.004	-0.004	0.000	0.000	0.000	0.000
165	X	166	PHE	0	0.031	0.007	39.919	-0.002	-0.002	0.000	0.000	0.000	0.000
166	X	167	LYS	1	0.884	0.949	43.778	-0.065	-0.065	0.000	0.000	0.000	0.000
167	X	168	PRO	0	0.048	0.017	44.738	-0.002	-0.002	0.000	0.000	0.000	0.000
168	X	169	ILE	0	0.052	0.033	45.689	-0.003	-0.003	0.000	0.000	0.000	0.000
169	X	170	ILE	0	0.000	0.002	46.588	-0.002	-0.002	0.000	0.000	0.000	0.000
170	X	171	ASP	-1	-0.883	-0.943	49.911	0.054	0.054	0.000	0.000	0.000	0.000
171	X	172	GLN	0	-0.015	-0.012	50.632	0.000	0.000	0.000	0.000	0.000	0.000
172	X	173	GLU	-1	-0.775	-0.866	52.452	0.038	0.038	0.000	0.000	0.000	0.000
173	X	174	VAL	0	0.004	0.007	53.239	-0.001	-0.001	0.000	0.000	0.000	0.000
174	X	175	LEU	0	-0.003	0.011	55.789	-0.001	-0.001	0.000	0.000	0.000	0.000
175	X	176	LYS	1	0.815	0.888	55.527	-0.038	-0.038	0.000	0.000	0.000	0.000
176	X	177	LEU	0	-0.030	0.002	58.318	-0.001	-0.001	0.000	0.000	0.000	0.000
177	X	178	LEU	0	-0.055	-0.014	57.960	-0.001	-0.001	0.000	0.000	0.000	0.000
178	X	179	GLY	0	0.062	0.042	61.345	-0.001	-0.001	0.000	0.000	0.000	0.000
179	X	180	PRO	0	-0.003	0.006	60.857	0.002	0.002	0.000	0.000	0.000	0.000
180	X	181	LYS	1	0.903	0.952	54.370	-0.048	-0.048	0.000	0.000	0.000	0.000
181	X	182	ASP	-1	-0.743	-0.856	61.223	0.035	0.035	0.000	0.000	0.000	0.000
182	X	183	GLU	-1	-0.881	-0.940	63.694	0.035	0.035	0.000	0.000	0.000	0.000
183	X	184	ARG	1	0.819	0.890	64.317	-0.034	-0.034	0.000	0.000	0.000	0.000
184	X	185	ASP	-1	-0.869	-0.922	59.614	0.044	0.044	0.000	0.000	0.000	0.000
185	X	186	LEU	0	-0.022	-0.001	59.850	0.002	0.002	0.000	0.000	0.000	0.000
186	X	187	ILE	0	-0.057	-0.021	55.842	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)