FMO DATABASE

FMODB ID: 2MMVR

Calculation Name: 2R55-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2R55

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NSY2

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

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. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2535336.480211
FMO2-HF: Nuclear repulsion	2450602.612632
FMO2-HF: Total energy	-84733.867579
FMO2-MP2: Total energy	-84976.190494

3D Structure Molmil

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.
-54.694	-47.139	2.342	-2.937	-6.957	-0.008

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 : 1 / q_Mulliken : 0.888 / q_NPA : 0.934

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	0.010	0.004	3.277	-3.580	-1.169	0.033	-0.997	-1.447	-0.004
4	A	5	MET	0	-0.003	-0.003	3.119	5.194	6.561	0.069	-0.466	-0.970	-0.002
5	A	6	ALA	0	0.020	0.024	3.583	4.837	6.240	0.148	-0.495	-1.056	0.003
89	A	90	GLN	0	0.003	-0.001	2.660	-1.042	0.056	0.611	-0.510	-1.198	0.000
91	A	92	ILE	0	-0.100	-0.035	2.311	-4.311	-3.087	1.482	-0.465	-2.240	-0.005
92	A	93	THR	0	-0.072	-0.057	4.561	-1.770	-1.718	-0.001	-0.004	-0.046	0.000
6	A	7	ALA	0	0.085	0.049	5.618	4.792	4.792	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.042	-0.012	7.569	4.700	4.700	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.003	-0.009	7.912	1.947	1.947	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.016	-0.018	8.783	2.632	2.632	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.782	-0.883	11.172	-19.120	-19.120	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.025	0.008	13.320	1.716	1.716	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.063	-0.025	12.974	1.421	1.421	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.057	0.025	15.512	1.180	1.180	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.983	-0.980	17.397	-17.107	-17.107	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.802	0.879	17.726	17.340	17.340	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.023	0.021	18.584	1.025	1.025	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.008	0.009	21.200	0.853	0.853	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.012	-0.009	23.314	0.454	0.454	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.035	-0.027	21.358	0.491	0.491	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.784	0.866	25.390	10.820	10.820	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.898	0.959	25.753	12.459	12.459	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.837	-0.894	28.579	-10.650	-10.650	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.029	0.009	30.814	0.069	0.069	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.011	0.010	33.486	0.256	0.256	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.005	0.002	32.705	-0.283	-0.283	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.023	-0.018	27.277	0.245	0.245	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.841	0.920	34.128	8.686	8.686	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.041	0.022	35.579	-0.227	-0.227	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.104	-0.034	33.835	0.042	0.042	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.859	0.918	36.104	8.143	8.143	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.874	-0.939	37.538	-7.811	-7.811	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.009	-0.004	39.569	0.114	0.114	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.017	-0.018	41.093	0.026	0.026	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.005	0.009	38.265	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.023	0.002	33.473	-0.183	-0.183	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.007	0.007	35.064	0.196	0.196	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.011	-0.016	32.309	-0.277	-0.277	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.016	-0.015	32.389	0.256	0.256	0.000	0.000	0.000	0.000
39	A	40	TRP	0	0.021	0.000	30.927	-0.314	-0.314	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.783	0.888	26.785	11.124	11.124	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.041	0.018	29.621	-0.211	-0.211	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.016	-0.021	23.644	-0.284	-0.284	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.014	-0.012	23.150	0.316	0.316	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.862	-0.910	19.288	-15.660	-15.660	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.044	-0.030	20.838	-0.378	-0.378	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.001	-0.011	23.391	0.230	0.230	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.014	0.035	26.035	0.398	0.398	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.034	-0.025	27.605	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.011	0.010	23.804	-0.275	-0.275	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.010	-0.037	26.443	0.485	0.485	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.877	0.927	26.679	9.304	9.304	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.001	-0.008	28.416	0.439	0.439	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.768	-0.876	29.521	-9.612	-9.612	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.031	0.013	32.002	0.328	0.328	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.001	0.017	32.742	-0.205	-0.205	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.020	-0.011	30.539	0.193	0.193	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.050	-0.034	34.005	0.040	0.040	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.063	0.018	33.629	0.130	0.130	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.042	-0.019	31.784	-0.159	-0.159	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.034	0.010	26.688	-0.097	-0.097	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.927	-0.981	25.378	-10.990	-10.990	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.789	-0.851	26.539	-8.896	-8.896	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.026	-0.027	27.100	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	65	TRP	0	0.108	0.056	20.458	-0.589	-0.589	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.849	-0.937	22.961	-11.896	-11.896	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.191	-0.079	24.097	0.036	0.036	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.003	-0.018	21.150	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.677	0.856	17.091	14.083	14.083	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.007	-0.019	14.476	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.027	-0.002	13.312	-0.990	-0.990	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.012	0.010	14.258	-0.183	-0.183	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.027	-0.010	16.853	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.055	0.033	19.246	0.567	0.567	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.007	-0.007	21.232	0.061	0.061	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.922	0.958	20.227	12.602	12.602	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.033	-0.028	21.552	0.184	0.184	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.884	0.955	24.149	9.176	9.176	0.000	0.000	0.000	0.000
78	A	79	TRP	0	-0.036	-0.026	25.056	0.463	0.463	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.785	-0.878	24.934	-10.350	-10.350	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.888	-0.935	27.388	-8.632	-8.632	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.062	-0.039	25.696	0.127	0.127	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.009	-0.009	21.534	-0.381	-0.381	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.013	-0.014	23.951	0.108	0.108	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.011	-0.008	21.480	0.196	0.196	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.027	0.004	14.874	-0.240	-0.240	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.889	-0.940	14.859	-13.715	-13.715	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.044	0.014	10.740	-0.750	-0.750	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.058	-0.019	8.288	0.269	0.269	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.054	0.020	6.616	-1.337	-1.337	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.895	-0.942	7.545	-17.529	-17.529	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.012	0.013	10.542	1.340	1.340	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.028	-0.008	5.831	-0.248	-0.248	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.034	-0.001	7.023	-1.160	-1.160	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.017	0.014	4.999	-0.297	-0.297	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.018	0.013	7.685	0.639	0.639	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.834	0.897	11.363	13.641	13.641	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.022	0.020	14.170	0.600	0.600	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.038	-0.018	17.645	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.023	0.009	20.770	0.284	0.284	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.006	0.006	24.020	0.055	0.055	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.023	-0.020	27.653	-0.168	-0.168	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.051	0.028	29.922	0.136	0.136	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.011	-0.007	31.664	0.144	0.144	0.000	0.000	0.000	0.000
107	A	108	MET	0	0.017	-0.003	34.694	0.041	0.041	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.882	0.940	33.639	7.763	7.763	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.015	0.010	34.120	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.002	0.017	28.273	-0.125	-0.125	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.050	0.027	28.009	0.068	0.068	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.021	0.017	25.979	-0.170	-0.170	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.846	0.918	22.498	10.410	10.410	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.791	-0.881	18.615	-13.397	-13.397	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.005	0.012	16.406	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.009	-0.009	10.234	0.093	0.093	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.801	-0.888	11.581	-16.948	-16.948	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.063	-0.024	5.558	-1.096	-1.096	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.021	-0.022	8.877	1.269	1.269	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.001	0.005	10.402	-1.202	-1.202	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.000	0.004	12.057	1.323	1.323	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.833	0.912	14.562	16.632	16.632	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.974	0.985	17.086	14.679	14.679	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.034	-0.022	19.987	-0.579	-0.579	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.909	-0.960	23.458	-12.225	-12.225	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.902	-0.917	26.460	-10.782	-10.782	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.003	-0.003	26.356	0.394	0.394	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.047	-0.061	24.102	-0.095	-0.095	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.092	-0.039	20.179	-0.624	-0.624	0.000	0.000	0.000	0.000
130	A	131	SER	-1	-0.659	-0.823	19.411	-14.639	-14.639	0.000	0.000	0.000	0.000
131	A	132	SER	-1	-0.769	-0.865	17.000	-15.495	-15.495	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.160	-0.102	14.959	0.831	0.831	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.036	0.006	13.263	-1.458	-1.458	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.004	-0.012	11.936	1.338	1.338	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.014	-0.005	11.776	-0.592	-0.592	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.065	-0.041	6.535	-1.231	-1.231	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.949	-0.960	9.174	-18.471	-18.471	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.042	-0.009	5.197	-0.481	-0.481	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.005	-0.011	7.206	1.756	1.756	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.024	-0.001	9.694	1.313	1.313	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.067	-0.025	11.434	1.498	1.498	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.067	0.045	13.015	-0.092	-0.092	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.000	-0.017	15.305	0.280	0.280	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.980	1.002	17.495	13.579	13.579	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.007	-0.001	20.810	0.242	0.242	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.010	-0.013	24.640	0.045	0.045	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.061	-0.018	22.052	0.214	0.214	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.033	-0.013	23.222	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.828	0.916	14.846	15.208	15.208	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.024	0.020	19.650	0.284	0.284	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.032	-0.036	15.390	-0.687	-0.687	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.008	-0.008	16.288	1.297	1.297	0.000	0.000	0.000	0.000
153	A	154	HIS	1	0.904	0.973	16.271	13.624	13.624	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.017	-0.003	16.531	0.210	0.210	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.012	-0.004	17.283	0.936	0.936	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.033	0.025	17.914	-0.823	-0.823	0.000	0.000	0.000	0.000
157	A	158	CYS	-1	-0.832	-0.928	19.945	-11.588	-11.588	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.010	-0.016	21.612	-0.607	-0.607	0.000	0.000	0.000	0.000
159	A	160	CYS	-1	-0.795	-0.881	24.231	-10.932	-10.932	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.753	-0.856	25.980	-10.596	-10.596	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.014	0.019	28.283	0.403	0.403	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.010	0.000	31.248	0.040	0.040	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.058	-0.040	34.728	0.104	0.104	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.011	0.022	38.064	0.183	0.183	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.845	-0.917	39.280	-7.172	-7.172	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.008	0.012	35.415	-0.115	-0.115	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.029	-0.046	35.823	-0.137	-0.137	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.795	0.900	36.195	7.657	7.657	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.024	0.026	29.368	-0.163	-0.163	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.098	-0.062	31.152	0.433	0.433	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.041	0.030	25.997	-0.270	-0.270	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.037	0.001	27.500	0.321	0.321	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.020	0.014	24.615	-0.358	-0.358	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.024	0.003	22.651	0.402	0.402	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.005	0.001	22.423	-0.398	-0.398	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.015	0.017	20.694	0.804	0.804	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.009	-0.009	21.126	-0.375	-0.375	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.877	-0.931	20.953	-11.616	-11.616	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.002	-0.017	21.928	-0.262	-0.262	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.015	0.022	21.545	0.176	0.176	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.025	-0.012	24.038	0.411	0.411	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.016	-0.019	26.301	0.012	0.012	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.009	0.006	28.416	0.240	0.240	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.007	0.006	31.615	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	186	GLN	0	0.051	0.016	30.800	-0.272	-0.272	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.031	0.016	33.847	-0.210	-0.210	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.023	0.002	32.941	0.093	0.093	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.021	0.009	28.791	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.845	-0.932	31.456	-9.030	-9.030	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.060	-0.043	33.513	0.171	0.171	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.072	-0.032	27.057	0.208	0.208	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.082	0.035	25.285	0.075	0.075	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.031	0.022	30.181	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.896	0.948	33.064	7.937	7.937	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.005	0.002	28.401	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	197	MET	0	0.060	0.047	26.556	0.070	0.070	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.014	-0.021	30.157	0.144	0.144	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.817	0.910	32.226	8.242	8.242	0.000	0.000	0.000	0.000
199	A	200	PHE	0	0.063	0.034	24.338	0.144	0.144	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.002	-0.033	29.249	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.015	0.001	31.523	0.092	0.092	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.080	-0.048	30.422	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.061	0.046	27.515	0.088	0.088	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.001	-0.011	30.414	0.191	0.191	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.855	0.925	33.962	8.124	8.124	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.020	-0.018	29.890	0.115	0.115	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.046	0.021	30.766	0.032	0.032	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.937	0.962	32.882	7.467	7.467	0.000	0.000	0.000	0.000
209	A	210	GLN	0	-0.008	0.011	34.257	0.115	0.115	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.022	0.003	29.201	-0.074	-0.074	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.134	-0.080	34.859	0.200	0.200	0.000	0.000	0.000	0.000
212	A	213	GLU	-2	-1.923	-1.947	38.553	-14.334	-14.334	0.000	0.000	0.000	0.000

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