FMO DATABASE

FMODB ID: 898LY

Calculation Name: 2R55-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R55

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NSY2

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:

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2535528.096426
FMO2-HF: Nuclear repulsion	2450793.575944
FMO2-HF: Total energy	-84734.520482
FMO2-MP2: Total energy	-84976.987253

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:PHE)

Summations of interaction energy for fragment #1(A:2:PHE)

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.
-8.467	-1.864	2.56	-2.913	-6.252	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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	A	4	SER	0	0.007	-0.002	3.220	-4.075	-1.710	0.051	-0.985	-1.432	0.000
4	A	5	MET	0	0.016	-0.004	2.843	-0.820	0.306	0.141	-0.346	-0.922	0.000
5	A	6	ALA	0	0.025	0.030	3.685	-1.028	0.331	0.076	-0.523	-0.911	0.003
6	A	7	ALA	0	0.028	0.009	5.697	-0.264	-0.097	-0.001	-0.010	-0.155	0.000
7	A	8	GLN	0	-0.025	0.006	7.176	0.034	0.034	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.001	-0.003	7.799	0.011	0.011	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.023	-0.035	9.206	0.052	0.052	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.851	-0.932	11.396	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.018	0.008	13.129	0.023	0.023	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.057	-0.016	13.094	0.026	0.026	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.034	0.006	15.804	0.022	0.022	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.944	-0.964	16.966	-0.127	-0.127	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.862	0.927	17.281	0.280	0.280	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.028	0.016	19.062	0.013	0.013	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.020	-0.011	21.618	0.015	0.015	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.001	-0.011	23.720	0.011	0.011	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.019	-0.011	21.694	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.789	0.884	25.991	0.067	0.067	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.906	0.953	26.170	0.066	0.066	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.867	-0.921	28.617	-0.091	-0.091	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.019	-0.008	31.264	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.019	0.019	33.761	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.032	-0.012	33.111	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.022	-0.033	27.932	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.885	0.954	34.529	0.078	0.078	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.019	0.015	36.187	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.106	-0.028	34.484	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.890	0.943	36.867	0.068	0.068	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.857	-0.947	38.399	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.039	0.001	40.076	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.013	-0.012	41.234	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.019	0.012	38.424	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.038	-0.020	33.661	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.022	0.016	35.143	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.031	-0.015	32.689	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.021	0.003	32.917	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	TRP	0	0.021	0.011	31.267	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.860	0.930	26.993	0.117	0.117	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.042	0.026	29.608	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.001	0.022	23.500	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.001	-0.015	23.294	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.910	-0.951	19.414	-0.254	-0.254	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.039	-0.023	21.299	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.004	-0.005	23.683	0.010	0.010	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.001	0.023	26.399	0.010	0.010	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.010	-0.011	27.857	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.010	0.007	24.023	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.002	-0.031	26.668	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.892	0.925	27.129	0.066	0.066	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.001	-0.011	28.806	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.819	-0.887	29.970	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.048	0.009	32.544	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.004	0.018	33.016	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.013	-0.010	30.833	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.043	-0.035	34.268	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.059	0.016	33.796	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.000	0.039	31.936	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.077	0.025	26.994	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.931	-0.987	25.643	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.815	-0.890	26.894	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.024	-0.021	27.297	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	TRP	0	0.011	-0.011	18.497	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.888	-0.943	23.446	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.148	-0.054	24.131	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.025	-0.043	22.444	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.909	0.985	18.609	0.035	0.035	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.016	0.032	14.969	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.002	-0.041	15.130	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.009	0.014	14.822	0.018	0.018	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.003	-0.002	17.182	0.010	0.010	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.002	0.000	18.504	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.044	0.005	21.921	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.947	0.987	20.419	0.134	0.134	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.003	-0.009	22.008	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.912	0.972	24.485	0.053	0.053	0.000	0.000	0.000	0.000
78	A	79	TRP	0	-0.028	-0.021	25.420	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.843	-0.928	25.258	-0.103	-0.103	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.949	-0.969	27.467	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.034	-0.028	25.975	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.028	-0.017	22.039	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.029	-0.026	23.984	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.009	-0.010	21.318	0.009	0.009	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.036	-0.002	15.696	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.906	-0.952	14.970	-0.163	-0.163	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.022	-0.020	11.188	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.003	-0.009	8.067	0.032	0.032	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.012	0.024	2.109	-1.102	-0.663	2.069	-0.799	-1.710	0.002
90	A	91	SER	0	0.012	-0.015	6.642	-0.156	-0.156	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.060	-0.015	2.800	-1.183	-0.077	0.225	-0.248	-1.084	-0.001
92	A	93	THR	0	-0.047	-0.025	5.000	0.177	0.218	-0.001	-0.002	-0.038	0.000
93	A	94	ASP	-1	-0.883	-0.953	7.837	0.040	0.040	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.026	-0.017	10.876	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.032	-0.004	6.867	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.042	-0.006	7.554	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.047	0.026	5.269	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.009	0.003	8.294	0.052	0.052	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.918	0.970	11.924	0.185	0.185	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.005	-0.003	14.590	0.038	0.038	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.067	-0.027	18.014	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.021	0.036	21.285	0.011	0.011	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.002	0.007	24.333	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.004	-0.026	27.731	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.046	0.026	30.352	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.024	-0.019	32.083	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	MET	0	0.015	-0.002	35.167	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.915	0.950	34.064	0.068	0.068	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.015	0.028	34.370	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.019	0.010	28.478	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.032	0.008	28.101	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.027	0.017	26.115	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.870	0.942	22.678	0.141	0.141	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.790	-0.885	18.317	-0.224	-0.224	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.011	0.008	16.782	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.031	0.007	10.429	0.022	0.022	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.821	-0.901	11.991	-0.365	-0.365	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.046	-0.021	6.312	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.010	-0.016	9.538	0.076	0.076	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.010	0.005	11.131	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.020	-0.009	12.708	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.917	0.963	15.090	0.077	0.077	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.963	0.967	17.494	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.010	-0.012	20.663	0.007	0.007	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.904	-0.961	23.818	0.028	0.028	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.879	-0.879	26.769	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.014	0.007	27.023	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.062	-0.096	24.409	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.047	0.004	20.799	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.006	0.010	19.797	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.010	-0.013	17.530	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.034	-0.030	15.458	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.031	0.009	13.805	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.009	-0.003	11.817	0.046	0.046	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.034	0.003	12.191	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.019	-0.021	6.654	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.948	-0.963	9.507	-0.495	-0.495	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.044	-0.007	5.516	-0.143	-0.143	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.014	-0.002	7.211	0.144	0.144	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.042	-0.011	9.526	0.099	0.099	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.073	-0.035	11.153	0.064	0.064	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.064	0.044	12.916	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.006	-0.023	15.372	0.017	0.017	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.973	0.997	17.869	0.177	0.177	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.005	-0.002	20.705	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.000	-0.009	24.441	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.056	-0.013	21.953	0.006	0.006	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.024	-0.005	23.081	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.816	0.910	15.275	0.301	0.301	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.003	0.003	19.725	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.009	-0.026	15.184	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.021	-0.008	16.602	0.050	0.050	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.061	0.022	16.567	-0.053	-0.053	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.010	0.006	16.854	0.013	0.013	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.008	0.002	17.935	0.027	0.027	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.023	0.015	18.448	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	158	CYS	0	-0.054	-0.028	20.430	0.010	0.010	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.031	0.023	22.083	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.035	-0.013	24.247	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.713	-0.852	26.563	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.035	0.034	28.693	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.015	0.006	31.683	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.003	0.015	35.369	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.003	-0.031	38.135	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.825	-0.927	38.613	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.018	0.005	37.681	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.064	-0.041	36.990	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.791	0.928	36.103	0.018	0.018	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.023	-0.006	29.751	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.057	-0.010	31.524	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.007	0.005	26.207	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.010	0.024	27.896	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.015	-0.001	25.117	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.029	0.008	23.188	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.031	-0.007	22.888	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.011	-0.017	20.958	0.015	0.015	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.003	0.004	21.318	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.851	-0.916	21.108	-0.184	-0.184	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.025	-0.034	22.153	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.046	0.058	21.887	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.048	-0.041	24.291	0.014	0.014	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.023	-0.024	26.280	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.010	-0.004	28.728	0.009	0.009	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.019	0.014	31.435	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	GLN	0	0.097	0.038	31.099	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.024	0.010	34.035	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.009	0.027	32.900	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.033	0.012	29.125	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.904	-0.958	32.029	-0.099	-0.099	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.080	-0.057	34.096	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.072	-0.038	27.706	0.005	0.005	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.098	0.037	25.926	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.031	0.022	30.755	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.910	0.942	33.458	0.071	0.071	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.014	0.014	28.552	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	MET	0	0.042	0.042	27.350	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.033	-0.023	30.751	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.936	0.963	32.829	0.070	0.070	0.000	0.000	0.000	0.000
199	A	200	PHE	0	0.047	0.040	25.288	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.018	-0.045	29.544	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.008	0.005	32.160	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.075	-0.041	31.025	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.051	0.022	28.046	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.004	-0.006	30.912	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.914	0.967	34.396	0.047	0.047	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.011	-0.005	30.619	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.032	0.015	31.415	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.945	0.964	33.374	0.032	0.032	0.000	0.000	0.000	0.000
209	A	210	GLN	0	-0.002	-0.007	34.150	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.020	0.002	29.778	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.103	-0.045	35.450	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-1.000	-0.987	38.689	-0.023	-0.023	0.000	0.000	0.000	0.000

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