FMO DATABASE

FMODB ID: JQ149

Calculation Name: 2FB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q812L9

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2146755.474116
FMO2-HF: Nuclear repulsion	2067670.974658
FMO2-HF: Total energy	-79084.499457
FMO2-MP2: Total energy	-79314.524106

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:2:SER)

Summations of interaction energy for fragment #1(A: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.
-21.18	-23.646	21.39	-9.683	-9.239	-0.073

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.020

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	4	ALA	0	0.090	0.031	3.794	-2.223	-0.596	-0.001	-0.770	-0.856	0.005
4	A	5	MET	0	-0.016	0.004	5.369	-0.399	-0.274	-0.001	-0.006	-0.118	0.000
5	A	6	HIS	0	-0.033	-0.023	4.513	-0.217	-0.118	-0.001	-0.007	-0.091	0.000
6	A	7	GLU	-1	-0.788	-0.896	2.542	-5.901	-2.973	0.885	-1.856	-1.957	-0.021
7	A	8	TRP	0	-0.025	-0.001	5.298	-0.024	0.004	-0.001	-0.001	-0.026	0.000
8	A	9	GLY	0	0.041	0.014	8.871	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.001	0.001	5.668	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.006	-0.014	8.713	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.929	-0.979	10.821	0.084	0.084	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.891	-0.951	12.731	0.108	0.108	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.013	0.012	11.395	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.868	0.955	14.784	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.011	-0.003	17.032	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.030	0.007	15.844	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.028	-0.027	18.197	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.921	0.958	20.736	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.046	0.026	22.052	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.022	0.000	23.499	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.028	-0.016	24.488	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.899	-0.942	26.966	0.024	0.024	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.058	-0.033	26.726	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.009	0.003	29.515	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.912	-0.966	30.322	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.936	0.971	32.809	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.845	-0.930	34.129	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.022	0.007	34.547	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.114	-0.056	37.312	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.019	-0.015	38.253	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	MET	0	-0.002	0.006	38.380	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.935	0.957	40.173	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.044	-0.027	42.897	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.009	-0.005	44.587	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.025	-0.010	46.274	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.917	-0.948	48.002	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.854	0.936	48.928	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.894	-0.957	51.457	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-1.028	-1.002	52.423	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.961	-0.978	46.475	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	CYS	0	0.018	0.008	48.079	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.035	0.007	43.501	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.017	-0.004	42.919	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	CYS	0	-0.088	-0.037	42.824	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.983	0.994	39.089	0.009	0.009	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.032	-0.017	37.978	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.935	-0.962	35.749	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.863	-0.927	34.308	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.024	-0.016	32.842	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.002	-0.013	32.448	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.026	0.023	28.062	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.038	-0.007	28.560	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.031	0.007	27.583	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.009	0.005	27.211	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.009	-0.014	24.182	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.012	0.004	22.876	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.039	-0.018	22.563	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.009	0.005	19.833	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.050	-0.018	18.407	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.055	0.026	17.524	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.018	-0.002	17.842	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.013	-0.020	13.378	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.030	-0.007	13.271	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.001	-0.012	13.290	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.019	0.005	11.773	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.037	-0.027	5.812	-0.110	-0.110	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.011	-0.005	8.949	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.043	-0.034	10.591	0.067	0.067	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.006	-0.002	9.488	0.039	0.039	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.006	0.019	5.010	0.021	0.021	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.039	-0.016	4.058	-0.089	0.189	0.000	-0.043	-0.234	0.000
72	A	73	TYR	0	-0.034	-0.019	5.793	0.402	0.402	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.057	-0.044	6.318	-0.304	-0.304	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.843	-0.905	2.037	-14.197	-21.851	20.511	-6.992	-5.865	-0.057
75	A	76	SER	0	-0.032	-0.043	4.885	0.526	0.567	-0.001	-0.009	-0.030	0.000
76	A	77	SER	0	0.024	0.010	7.950	0.280	0.280	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.053	0.031	9.309	0.148	0.148	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.004	-0.001	11.114	0.126	0.126	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.042	0.017	11.786	0.098	0.098	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.010	-0.012	13.235	0.092	0.092	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.025	-0.012	15.212	0.064	0.064	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.005	0.007	17.047	0.039	0.039	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.010	-0.004	18.205	0.040	0.040	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.007	-0.015	18.522	0.025	0.025	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.080	-0.060	21.230	0.038	0.038	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.022	-0.013	21.630	0.018	0.018	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.037	-0.043	24.036	0.020	0.020	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.018	-0.009	25.728	0.014	0.014	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.772	0.884	24.705	0.195	0.195	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.902	0.961	28.893	0.108	0.108	0.000	0.000	0.000	0.000
91	A	92	HIS	0	-0.005	0.002	27.207	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.018	0.006	26.969	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.021	-0.010	22.973	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.025	-0.008	23.227	0.011	0.011	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.005	-0.002	16.741	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.026	0.019	17.200	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.028	-0.016	11.644	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.813	-0.916	12.819	-0.268	-0.268	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.786	0.884	11.657	0.062	0.062	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.066	-0.034	12.287	0.021	0.021	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.951	-0.975	13.658	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.043	-0.018	15.792	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.031	-0.004	17.050	0.015	0.015	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.897	-0.950	19.882	-0.145	-0.145	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.028	-0.011	21.930	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.071	-0.038	22.291	0.010	0.010	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.014	0.007	20.261	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.020	-0.006	24.441	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.024	-0.026	23.712	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.041	0.048	25.371	0.014	0.014	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.048	-0.027	25.121	0.012	0.012	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.026	-0.025	21.136	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.061	-0.040	20.077	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.064	-0.032	17.106	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.001	0.017	17.450	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	HIS	0	0.056	0.019	11.742	-0.091	-0.091	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.010	0.018	11.856	0.100	0.100	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.014	-0.013	13.322	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.057	0.020	15.728	0.017	0.017	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.037	0.006	17.669	0.024	0.024	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.014	0.008	18.357	0.027	0.027	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.034	0.006	15.624	0.024	0.024	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.782	-0.888	20.042	-0.223	-0.223	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.059	-0.018	22.971	0.027	0.027	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.012	0.005	20.788	0.015	0.015	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.013	0.011	21.174	0.014	0.014	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.003	0.014	26.065	0.014	0.014	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.037	0.017	28.825	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.002	0.001	31.959	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.081	-0.044	28.044	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.008	-0.009	30.929	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.029	-0.017	25.133	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	HIS	0	-0.059	-0.031	26.891	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.962	-0.967	28.179	-0.130	-0.130	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.033	0.016	27.456	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.050	-0.031	22.448	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.001	-0.001	18.060	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.039	-0.001	16.306	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.006	-0.007	11.815	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.919	0.955	10.230	0.432	0.432	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.037	0.005	4.646	-0.155	-0.093	-0.001	0.001	-0.062	0.000
142	A	143	ASN	0	0.021	0.036	5.426	0.448	0.448	0.000	0.000	0.000	0.000
143	A	144	HIS	0	0.006	0.004	9.333	0.203	0.203	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.010	-0.002	12.727	0.013	0.013	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.034	0.012	15.045	0.024	0.024	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.065	0.034	17.265	0.027	0.027	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.013	0.009	20.399	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.035	0.023	23.149	0.012	0.012	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.005	-0.002	21.445	0.029	0.029	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.013	0.004	25.441	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.013	0.007	22.935	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.018	0.006	25.764	0.010	0.010	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.012	-0.014	28.371	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.018	-0.046	29.780	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.900	0.929	31.438	0.069	0.069	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.017	0.011	32.650	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.036	-0.004	34.562	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.992	-0.981	34.764	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.062	-0.016	31.701	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.854	-0.936	33.155	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.034	-0.040	34.970	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.937	-0.953	36.543	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.075	-0.016	30.505	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.072	0.032	33.182	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.012	-0.036	32.045	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.933	0.977	27.151	0.141	0.141	0.000	0.000	0.000	0.000
167	A	168	HIS	0	0.043	0.017	27.315	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.961	0.981	27.790	0.079	0.079	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.014	0.015	27.079	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.013	0.016	23.502	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.010	0.003	24.036	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.024	0.015	26.026	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.014	-0.013	20.478	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.044	-0.027	21.772	0.006	0.006	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.839	-0.889	22.748	-0.065	-0.065	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.840	0.919	24.787	0.078	0.078	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.026	0.030	19.776	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.781	-0.877	15.504	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.008	0.002	16.316	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.004	0.010	14.419	0.022	0.022	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.063	-0.029	16.913	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.001	0.005	15.610	0.024	0.024	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.005	-0.013	19.930	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.001	0.012	22.990	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.006	0.001	25.432	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.849	-0.953	29.188	-0.118	-0.118	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.952	-0.951	31.417	-0.083	-0.083	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.006	-0.023	31.499	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.030	0.021	28.578	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.946	1.007	27.034	0.083	0.083	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.007	0.005	22.306	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.053	-0.035	23.326	0.016	0.016	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.027	0.008	18.550	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.007	0.013	20.884	0.020	0.020	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.007	-0.020	16.899	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.006	0.000	20.492	0.012	0.012	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.028	0.015	22.634	0.010	0.010	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.034	0.001	24.297	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.005	-0.006	23.751	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.003	0.001	21.710	0.015	0.015	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.044	-0.027	23.267	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.009	-0.002	19.185	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.039	0.011	22.021	0.005	0.005	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.008	0.023	17.012	-0.001	-0.001	0.000	0.000	0.000	0.000

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