FMO DATABASE

FMODB ID: VV5L1

Calculation Name: 2B5I-D-Xray540

Preferred Name: Interleukin-2 receptor alpha chain

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B5I

Chain ID: D

ChEMBL ID: CHEMBL1778

UniProt ID: P01589

Base Structure: X-ray

Registration Date: 2025-07-14

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1049763.251327
FMO2-HF: Nuclear repulsion	995415.722672
FMO2-HF: Total energy	-54347.528655
FMO2-MP2: Total energy	-54493.992193

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(D:1:GLU)

Summations of interaction energy for fragment #1(D:1:GLU)

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.
-12.639	-9.574	3.166	-2.488	-3.744	0.009

Interaction energy analysis for fragmet #1(D:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : -0.035

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].
4	D	2	LEU	0	-0.115	0.056	2.308	0.310	0.642	0.858	-0.218	-0.972	-0.001
5	D	3	CYS	0	0.149	-0.058	3.824	-2.045	-0.576	-0.018	-0.758	-0.693	0.000
6	D	3	CYS	0	-0.339	0.176	4.921	0.331	0.331	0.000	0.000	0.000	0.000
7	D	4	ASP	0	0.112	-0.056	6.221	-0.618	-0.618	0.000	0.000	0.000	0.000
8	D	4	ASP	-1	-0.860	-0.848	9.511	2.131	2.131	0.000	0.000	0.000	0.000
9	D	5	ASP	0	0.162	-0.004	9.742	-0.300	-0.300	0.000	0.000	0.000	0.000
10	D	5	ASP	-1	-0.964	-0.881	12.228	1.464	1.464	0.000	0.000	0.000	0.000
11	D	6	ASP	0	0.029	-0.124	11.079	0.226	0.226	0.000	0.000	0.000	0.000
12	D	6	ASP	-1	-0.940	-0.824	13.586	0.514	0.514	0.000	0.000	0.000	0.000
13	D	7	PRO	0	-0.067	-0.146	12.623	0.016	0.016	0.000	0.000	0.000	0.000
14	D	8	PRO	0	0.034	0.014	15.039	-0.088	-0.088	0.000	0.000	0.000	0.000
15	D	9	GLU	0	0.107	-0.015	18.534	0.003	0.003	0.000	0.000	0.000	0.000
16	D	9	GLU	-1	-0.967	-0.815	20.923	0.332	0.332	0.000	0.000	0.000	0.000
17	D	10	ILE	0	0.044	-0.099	21.657	0.006	0.006	0.000	0.000	0.000	0.000
18	D	10	ILE	0	-0.100	0.106	21.873	0.000	0.000	0.000	0.000	0.000	0.000
19	D	11	PRO	0	0.011	-0.116	24.101	-0.027	-0.027	0.000	0.000	0.000	0.000
20	D	12	HIS	0	0.041	0.026	27.678	0.005	0.005	0.000	0.000	0.000	0.000
21	D	12	HIS	0	-0.078	0.083	30.431	-0.008	-0.008	0.000	0.000	0.000	0.000
22	D	13	ALA	0	0.189	-0.118	25.478	-0.024	-0.024	0.000	0.000	0.000	0.000
23	D	13	ALA	0	-0.037	0.096	24.859	0.006	0.006	0.000	0.000	0.000	0.000
24	D	14	THR	0	-0.023	-0.037	22.836	0.011	0.011	0.000	0.000	0.000	0.000
25	D	14	THR	0	-0.020	0.049	22.859	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	15	PHE	0	0.076	-0.095	18.880	-0.011	-0.011	0.000	0.000	0.000	0.000
27	D	15	PHE	0	-0.023	0.114	16.018	0.019	0.019	0.000	0.000	0.000	0.000
28	D	16	LYS	0	0.045	-0.106	18.059	-0.028	-0.028	0.000	0.000	0.000	0.000
29	D	16	LYS	1	0.847	1.026	19.484	-0.225	-0.225	0.000	0.000	0.000	0.000
30	D	17	ALA	0	0.113	-0.101	14.464	0.055	0.055	0.000	0.000	0.000	0.000
31	D	17	ALA	0	-0.023	0.151	13.969	0.011	0.011	0.000	0.000	0.000	0.000
32	D	18	MET	0	0.075	-0.097	15.918	-0.060	-0.060	0.000	0.000	0.000	0.000
33	D	18	MET	0	-0.137	0.073	17.960	0.003	0.003	0.000	0.000	0.000	0.000
34	D	19	ALA	0	0.088	-0.118	14.892	-0.075	-0.075	0.000	0.000	0.000	0.000
35	D	19	ALA	0	-0.111	0.096	14.702	-0.003	-0.003	0.000	0.000	0.000	0.000
36	D	20	TYR	0	0.066	-0.090	11.333	0.200	0.200	0.000	0.000	0.000	0.000
37	D	20	TYR	0	-0.122	0.057	11.198	0.004	0.004	0.000	0.000	0.000	0.000
38	D	21	LYS	0	0.126	-0.090	7.558	-0.273	-0.273	0.000	0.000	0.000	0.000
39	D	21	LYS	1	0.850	1.059	6.812	-1.001	-1.001	0.000	0.000	0.000	0.000
40	D	22	GLU	0	0.198	-0.133	7.890	0.217	0.217	0.000	0.000	0.000	0.000
41	D	22	GLU	-1	-1.048	-0.820	6.028	-2.035	-2.035	0.000	0.000	0.000	0.000
42	D	23	GLY	0	-0.039	-0.085	4.947	-0.657	-0.572	-0.002	-0.003	-0.080	0.000
43	D	24	THR	0	0.021	0.032	5.995	0.138	0.120	-0.002	0.001	0.019	0.000
44	D	24	THR	0	-0.129	0.015	8.353	0.117	0.117	0.000	0.000	0.000	0.000
45	D	25	MET	0	0.069	-0.120	8.176	-0.215	-0.215	0.000	0.000	0.000	0.000
46	D	25	MET	0	-0.116	0.100	8.750	-0.065	-0.065	0.000	0.000	0.000	0.000
47	D	26	LEU	0	0.129	-0.091	11.037	0.185	0.185	0.000	0.000	0.000	0.000
48	D	26	LEU	0	-0.132	0.109	14.800	-0.003	-0.003	0.000	0.000	0.000	0.000
49	D	27	ASN	0	0.106	-0.080	14.584	-0.099	-0.099	0.000	0.000	0.000	0.000
50	D	27	ASN	0	-0.093	0.055	15.504	-0.041	-0.041	0.000	0.000	0.000	0.000
51	D	28	CYS	0	0.071	-0.087	17.074	0.030	0.030	0.000	0.000	0.000	0.000
52	D	28	CYS	0	-0.259	0.227	19.854	-0.019	-0.019	0.000	0.000	0.000	0.000
53	D	29	GLU	0	0.126	-0.125	20.492	-0.010	-0.010	0.000	0.000	0.000	0.000
54	D	29	GLU	-1	-0.885	-0.779	20.077	-0.126	-0.126	0.000	0.000	0.000	0.000
55	D	30	CYS	0	0.080	-0.095	22.767	0.002	0.002	0.000	0.000	0.000	0.000
56	D	30	CYS	0	-0.243	0.204	26.569	-0.006	-0.006	0.000	0.000	0.000	0.000
57	D	31	LYS	0	0.118	-0.070	26.442	0.013	0.013	0.000	0.000	0.000	0.000
58	D	31	LYS	1	0.793	1.028	29.460	0.051	0.051	0.000	0.000	0.000	0.000
59	D	32	ARG	0	0.076	-0.114	29.175	-0.011	-0.011	0.000	0.000	0.000	0.000
60	D	32	ARG	1	0.912	1.101	29.863	0.000	0.000	0.000	0.000	0.000	0.000
61	D	33	GLY	0	0.054	-0.083	31.948	0.002	0.002	0.000	0.000	0.000	0.000
62	D	34	PHE	0	-0.003	-0.022	31.071	-0.003	-0.003	0.000	0.000	0.000	0.000
63	D	34	PHE	0	-0.045	0.094	30.418	-0.001	-0.001	0.000	0.000	0.000	0.000
64	D	35	ARG	0	0.127	-0.079	28.604	0.007	0.007	0.000	0.000	0.000	0.000
65	D	35	ARG	1	0.765	1.025	28.736	0.168	0.168	0.000	0.000	0.000	0.000
66	D	36	ARG	0	0.151	-0.077	25.288	0.007	0.007	0.000	0.000	0.000	0.000
67	D	36	ARG	1	0.873	1.072	22.896	0.291	0.291	0.000	0.000	0.000	0.000
68	D	37	ILE	0	0.057	-0.086	26.773	0.012	0.012	0.000	0.000	0.000	0.000
69	D	37	ILE	0	-0.065	0.111	27.716	0.000	0.000	0.000	0.000	0.000	0.000
70	D	38	LYS	0	0.016	-0.109	27.208	-0.016	-0.016	0.000	0.000	0.000	0.000
71	D	38	LYS	1	0.900	1.060	30.618	0.177	0.177	0.000	0.000	0.000	0.000
72	D	39	SER	0	-0.058	-0.111	26.119	0.000	0.000	0.000	0.000	0.000	0.000
73	D	39	SER	0	-0.021	0.081	26.697	0.007	0.007	0.000	0.000	0.000	0.000
74	D	40	GLY	0	0.078	-0.069	24.288	-0.022	-0.022	0.000	0.000	0.000	0.000
75	D	41	SER	0	0.021	0.005	19.748	0.002	0.002	0.000	0.000	0.000	0.000
76	D	41	SER	0	0.032	0.098	18.677	0.017	0.017	0.000	0.000	0.000	0.000
77	D	42	LEU	0	0.062	-0.110	18.640	0.055	0.055	0.000	0.000	0.000	0.000
78	D	42	LEU	0	-0.076	0.101	17.779	0.002	0.002	0.000	0.000	0.000	0.000
79	D	43	TYR	0	0.088	-0.078	15.126	0.084	0.084	0.000	0.000	0.000	0.000
80	D	43	TYR	0	-0.076	0.093	12.190	0.055	0.055	0.000	0.000	0.000	0.000
81	D	44	MET	0	0.101	-0.130	15.435	-0.042	-0.042	0.000	0.000	0.000	0.000
82	D	44	MET	0	-0.140	0.104	15.972	0.037	0.037	0.000	0.000	0.000	0.000
83	D	45	LEU	0	0.121	-0.099	11.465	0.111	0.111	0.000	0.000	0.000	0.000
84	D	45	LEU	0	-0.081	0.120	8.157	0.057	0.057	0.000	0.000	0.000	0.000
85	D	46	CYS	0	0.091	-0.092	10.664	0.063	0.063	0.000	0.000	0.000	0.000
86	D	46	CYS	0	-0.256	0.226	9.866	0.027	0.027	0.000	0.000	0.000	0.000
87	D	47	THR	0	0.175	-0.030	9.295	-0.416	-0.416	0.000	0.000	0.000	0.000
88	D	47	THR	0	-0.146	0.049	10.473	-0.108	-0.108	0.000	0.000	0.000	0.000
89	D	48	GLY	0	-0.028	-0.167	9.842	0.122	0.122	0.000	0.000	0.000	0.000
90	D	49	ASN	0	0.189	0.105	10.641	0.094	0.094	0.000	0.000	0.000	0.000
91	D	49	ASN	0	-0.154	0.019	12.150	-0.149	-0.149	0.000	0.000	0.000	0.000
92	D	50	SER	0	0.101	-0.051	11.768	0.163	0.163	0.000	0.000	0.000	0.000
93	D	50	SER	0	-0.047	0.079	13.189	-0.033	-0.033	0.000	0.000	0.000	0.000
94	D	51	SER	0	-0.050	-0.135	13.943	0.088	0.088	0.000	0.000	0.000	0.000
95	D	51	SER	0	-0.022	0.077	16.876	0.012	0.012	0.000	0.000	0.000	0.000
96	D	52	HIS	0	-0.008	-0.075	15.500	0.106	0.106	0.000	0.000	0.000	0.000
97	D	52	HIS	0	-0.069	0.060	16.283	-0.059	-0.059	0.000	0.000	0.000	0.000
98	D	53	SER	0	0.108	-0.153	13.660	-0.117	-0.117	0.000	0.000	0.000	0.000
99	D	53	SER	0	0.016	0.064	12.960	-0.022	-0.022	0.000	0.000	0.000	0.000
100	D	54	SER	0	-0.089	-0.058	14.297	0.132	0.132	0.000	0.000	0.000	0.000
101	D	54	SER	0	-0.021	0.078	16.461	0.014	0.014	0.000	0.000	0.000	0.000
102	D	55	TRP	0	0.084	-0.077	13.917	-0.156	-0.156	0.000	0.000	0.000	0.000
103	D	55	TRP	0	-0.122	0.068	12.596	-0.009	-0.009	0.000	0.000	0.000	0.000
104	D	56	ASP	0	0.139	-0.099	14.286	0.131	0.131	0.000	0.000	0.000	0.000
105	D	56	ASP	-1	-0.951	-0.789	13.169	-1.281	-1.281	0.000	0.000	0.000	0.000
106	D	57	ASN	0	-0.037	-0.079	15.819	0.031	0.031	0.000	0.000	0.000	0.000
107	D	57	ASN	0	-0.047	0.079	15.808	0.067	0.067	0.000	0.000	0.000	0.000
108	D	58	GLN	0	0.143	-0.131	18.139	0.004	0.004	0.000	0.000	0.000	0.000
109	D	58	GLN	0	-0.107	0.112	21.202	0.026	0.026	0.000	0.000	0.000	0.000
110	D	59	CYS	0	0.063	-0.156	21.049	-0.007	-0.007	0.000	0.000	0.000	0.000
111	D	60	GLN	0	0.142	-0.072	22.293	0.018	0.018	0.000	0.000	0.000	0.000
112	D	60	GLN	0	-0.072	0.108	25.919	-0.014	-0.014	0.000	0.000	0.000	0.000
113	D	61	CYS	0	0.031	-0.140	26.045	-0.012	-0.012	0.000	0.000	0.000	0.000
114	D	62	THR	0	0.023	-0.093	28.519	0.004	0.004	0.000	0.000	0.000	0.000
115	D	62	THR	0	-0.010	0.080	31.336	-0.005	-0.005	0.000	0.000	0.000	0.000
116	D	63	SER	0	0.101	-0.058	31.989	0.000	0.000	0.000	0.000	0.000	0.000
117	D	63	SER	0	0.019	0.098	36.171	0.004	0.004	0.000	0.000	0.000	0.000
118	D	64	SER	0	-0.221	-0.200	34.031	-0.008	-0.008	0.000	0.000	0.000	0.000
119	D	64	SER	0	0.073	0.081	32.978	0.001	0.001	0.000	0.000	0.000	0.000
120	D	103	HIS	0	0.175	0.093	11.615	-0.020	-0.020	0.000	0.000	0.000	0.000
121	D	103	HIS	0	-0.118	0.057	10.686	0.238	0.238	0.000	0.000	0.000	0.000
122	D	104	CYS	0	0.053	-0.130	12.560	-0.022	-0.022	0.000	0.000	0.000	0.000
123	D	105	ARG	0	0.115	-0.087	14.296	0.105	0.105	0.000	0.000	0.000	0.000
124	D	105	ARG	1	0.860	1.062	18.672	0.028	0.028	0.000	0.000	0.000	0.000
125	D	106	GLU	0	0.139	-0.111	16.921	-0.056	-0.056	0.000	0.000	0.000	0.000
126	D	106	GLU	-1	-0.885	-0.748	18.059	-0.007	-0.007	0.000	0.000	0.000	0.000
127	D	107	PRO	0	-0.055	-0.103	16.831	-0.005	-0.005	0.000	0.000	0.000	0.000
128	D	108	PRO	0	0.024	0.001	19.655	0.035	0.035	0.000	0.000	0.000	0.000
129	D	109	PRO	0	-0.001	-0.007	23.158	-0.018	-0.018	0.000	0.000	0.000	0.000
130	D	110	TRP	0	0.124	0.050	24.644	0.006	0.006	0.000	0.000	0.000	0.000
131	D	110	TRP	0	-0.086	0.097	19.693	-0.018	-0.018	0.000	0.000	0.000	0.000
132	D	111	GLU	0	0.142	-0.031	26.192	0.012	0.012	0.000	0.000	0.000	0.000
133	D	111	GLU	-1	-1.104	-0.936	29.671	-0.108	-0.108	0.000	0.000	0.000	0.000
134	D	112	ASN	0	0.096	-0.050	28.926	0.014	0.014	0.000	0.000	0.000	0.000
135	D	112	ASN	0	-0.130	0.019	30.090	0.012	0.012	0.000	0.000	0.000	0.000
136	D	113	GLU	0	0.080	-0.145	25.711	-0.021	-0.021	0.000	0.000	0.000	0.000
137	D	113	GLU	-1	-0.773	-0.693	23.080	-0.104	-0.104	0.000	0.000	0.000	0.000
138	D	114	ALA	0	-0.004	-0.143	24.623	0.015	0.015	0.000	0.000	0.000	0.000
139	D	114	ALA	0	-0.012	0.133	23.622	0.001	0.001	0.000	0.000	0.000	0.000
140	D	115	THR	0	0.019	-0.073	24.752	-0.009	-0.009	0.000	0.000	0.000	0.000
141	D	115	THR	0	-0.075	0.024	26.731	-0.004	-0.004	0.000	0.000	0.000	0.000
142	D	116	GLU	0	0.081	-0.093	22.731	-0.003	-0.003	0.000	0.000	0.000	0.000
143	D	116	GLU	-1	-1.003	-0.850	21.820	0.117	0.117	0.000	0.000	0.000	0.000
144	D	117	ARG	0	0.082	-0.104	19.374	-0.022	-0.022	0.000	0.000	0.000	0.000
145	D	117	ARG	1	0.665	0.930	18.375	0.096	0.096	0.000	0.000	0.000	0.000
146	D	118	ILE	0	0.127	-0.080	17.042	0.060	0.060	0.000	0.000	0.000	0.000
147	D	118	ILE	0	-0.101	0.101	15.602	-0.004	-0.004	0.000	0.000	0.000	0.000
148	D	119	TYR	0	0.013	-0.118	13.312	-0.120	-0.120	0.000	0.000	0.000	0.000
149	D	119	TYR	0	-0.087	0.055	12.283	-0.012	-0.012	0.000	0.000	0.000	0.000
150	D	120	HIS	0	0.098	-0.083	9.884	0.177	0.177	0.000	0.000	0.000	0.000
151	D	120	HIS	0	-0.112	0.090	9.180	-0.031	-0.031	0.000	0.000	0.000	0.000
152	D	121	PHE	0	0.085	-0.056	7.828	-0.443	-0.443	0.000	0.000	0.000	0.000
153	D	121	PHE	0	-0.054	0.075	8.279	0.023	0.023	0.000	0.000	0.000	0.000
154	D	122	VAL	0	0.136	-0.097	3.374	0.097	-0.232	0.006	0.345	-0.023	0.000
155	D	122	VAL	0	-0.035	0.161	2.375	-0.003	0.360	1.100	-0.840	-0.623	0.003
156	D	123	VAL	0	0.153	-0.108	3.179	-2.830	-2.462	0.032	-0.188	-0.212	0.001
157	D	123	VAL	0	-0.091	0.118	2.479	-1.180	-0.497	1.194	-0.824	-1.053	0.006
158	D	124	GLY	0	-0.098	-0.160	4.824	-0.993	-0.881	-0.002	-0.003	-0.107	0.000
159	D	125	GLN	0	0.055	-0.032	7.194	-0.660	-0.660	0.000	0.000	0.000	0.000
160	D	125	GLN	0	-0.093	0.109	7.781	-0.068	-0.068	0.000	0.000	0.000	0.000
161	D	126	MET	0	0.115	-0.089	9.022	0.193	0.193	0.000	0.000	0.000	0.000
162	D	126	MET	0	-0.104	0.097	13.084	-0.054	-0.054	0.000	0.000	0.000	0.000
163	D	127	VAL	0	-0.010	-0.136	12.745	-0.117	-0.117	0.000	0.000	0.000	0.000
164	D	127	VAL	0	-0.065	0.145	12.503	-0.003	-0.003	0.000	0.000	0.000	0.000
165	D	128	TYR	0	0.160	-0.094	15.099	0.040	0.040	0.000	0.000	0.000	0.000
166	D	128	TYR	0	-0.113	0.078	17.535	-0.009	-0.009	0.000	0.000	0.000	0.000
167	D	129	TYR	0	0.115	-0.079	18.893	-0.028	-0.028	0.000	0.000	0.000	0.000
168	D	129	TYR	0	-0.119	0.066	17.213	0.019	0.019	0.000	0.000	0.000	0.000
169	D	130	GLN	0	0.042	-0.097	21.534	-0.004	-0.004	0.000	0.000	0.000	0.000
170	D	130	GLN	0	-0.084	0.093	24.067	-0.003	-0.003	0.000	0.000	0.000	0.000
171	D	131	CYS	0	0.093	-0.104	25.170	0.001	0.001	0.000	0.000	0.000	0.000
172	D	131	CYS	0	-0.264	0.245	28.315	0.007	0.007	0.000	0.000	0.000	0.000
173	D	132	VAL	0	0.103	-0.069	28.293	-0.008	-0.008	0.000	0.000	0.000	0.000
174	D	132	VAL	0	-0.060	0.116	28.467	-0.001	-0.001	0.000	0.000	0.000	0.000
175	D	133	GLN	0	0.057	-0.126	29.521	0.003	0.003	0.000	0.000	0.000	0.000
176	D	133	GLN	0	-0.056	0.122	30.228	0.008	0.008	0.000	0.000	0.000	0.000
177	D	134	GLY	0	0.008	-0.113	32.714	-0.008	-0.008	0.000	0.000	0.000	0.000
178	D	135	TYR	0	0.013	-0.026	32.634	-0.007	-0.007	0.000	0.000	0.000	0.000
179	D	135	TYR	0	-0.112	0.101	31.817	-0.001	-0.001	0.000	0.000	0.000	0.000
180	D	136	ARG	0	0.096	-0.091	32.823	0.004	0.004	0.000	0.000	0.000	0.000
181	D	136	ARG	1	0.803	1.042	35.310	-0.139	-0.139	0.000	0.000	0.000	0.000
182	D	137	ALA	0	0.180	-0.098	30.214	0.004	0.004	0.000	0.000	0.000	0.000
183	D	137	ALA	0	-0.084	0.092	29.311	0.001	0.001	0.000	0.000	0.000	0.000
184	D	138	LEU	0	0.088	-0.111	30.714	-0.011	-0.011	0.000	0.000	0.000	0.000
185	D	138	LEU	0	-0.145	0.104	31.689	-0.002	-0.002	0.000	0.000	0.000	0.000
186	D	139	HIS	0	0.081	-0.098	28.187	0.018	0.018	0.000	0.000	0.000	0.000
187	D	139	HIS	0	-0.037	0.107	26.511	0.017	0.017	0.000	0.000	0.000	0.000
188	D	140	ARG	0	0.103	-0.113	27.670	-0.023	-0.023	0.000	0.000	0.000	0.000
189	D	140	ARG	1	0.828	1.096	26.684	-0.363	-0.363	0.000	0.000	0.000	0.000
190	D	141	GLY	0	-0.017	-0.100	25.222	0.028	0.028	0.000	0.000	0.000	0.000
191	D	142	PRO	0	0.035	0.023	20.283	-0.033	-0.033	0.000	0.000	0.000	0.000
192	D	143	ALA	0	0.137	0.040	22.147	0.024	0.024	0.000	0.000	0.000	0.000
193	D	143	ALA	0	-0.074	0.108	23.200	-0.012	-0.012	0.000	0.000	0.000	0.000
194	D	144	GLU	0	0.061	-0.103	17.940	-0.046	-0.046	0.000	0.000	0.000	0.000
195	D	144	GLU	-1	-0.984	-0.875	16.976	0.570	0.570	0.000	0.000	0.000	0.000
196	D	145	SER	0	0.008	-0.143	15.586	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	145	SER	0	-0.031	0.083	14.964	0.053	0.053	0.000	0.000	0.000	0.000
198	D	146	VAL	0	0.115	-0.097	12.002	-0.054	-0.054	0.000	0.000	0.000	0.000
199	D	146	VAL	0	-0.164	0.060	10.923	-0.014	-0.014	0.000	0.000	0.000	0.000
200	D	147	CYS	0	0.164	-0.069	8.231	-0.237	-0.237	0.000	0.000	0.000	0.000
201	D	148	LYS	0	0.075	-0.066	8.280	0.600	0.600	0.000	0.000	0.000	0.000
202	D	148	LYS	1	0.823	1.020	11.063	-1.696	-1.696	0.000	0.000	0.000	0.000
203	D	149	MET	0	0.149	-0.105	6.896	-0.044	-0.044	0.000	0.000	0.000	0.000
204	D	149	MET	0	-0.087	0.136	5.066	0.048	0.048	0.000	0.000	0.000	0.000
205	D	150	THR	0	-0.021	-0.061	8.238	-0.360	-0.360	0.000	0.000	0.000	0.000
206	D	150	THR	0	-0.142	-0.017	11.756	-0.175	-0.175	0.000	0.000	0.000	0.000
207	D	151	HIS	0	0.211	-0.042	10.080	0.343	0.343	0.000	0.000	0.000	0.000
208	D	151	HIS	0	-0.125	0.088	13.596	-0.100	-0.100	0.000	0.000	0.000	0.000
209	D	152	GLY	0	-0.015	-0.136	8.591	-0.348	-0.348	0.000	0.000	0.000	0.000
210	D	153	LYS	0	0.070	-0.005	9.252	0.160	0.160	0.000	0.000	0.000	0.000
211	D	153	LYS	1	0.751	1.015	10.580	-1.714	-1.714	0.000	0.000	0.000	0.000
212	D	154	THR	0	0.031	-0.076	7.897	-0.244	-0.244	0.000	0.000	0.000	0.000
213	D	154	THR	0	-0.040	0.074	5.775	0.260	0.260	0.000	0.000	0.000	0.000
214	D	155	ARG	0	0.085	-0.040	9.043	-0.453	-0.453	0.000	0.000	0.000	0.000
215	D	155	ARG	1	0.848	1.024	12.316	-1.404	-1.404	0.000	0.000	0.000	0.000
216	D	156	TRP	0	0.087	-0.134	11.024	0.414	0.414	0.000	0.000	0.000	0.000
217	D	156	TRP	0	-0.066	0.150	9.664	0.081	0.081	0.000	0.000	0.000	0.000
218	D	157	THR	0	0.005	-0.080	13.136	-0.148	-0.148	0.000	0.000	0.000	0.000
219	D	157	THR	0	-0.060	0.046	14.147	0.038	0.038	0.000	0.000	0.000	0.000
220	D	158	GLN	0	0.168	-0.068	15.887	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	158	GLN	0	-0.087	0.118	19.988	0.048	0.048	0.000	0.000	0.000	0.000
222	D	159	PRO	0	-0.012	-0.083	18.362	-0.024	-0.024	0.000	0.000	0.000	0.000
223	D	160	GLN	0	0.228	0.038	20.788	-0.031	-0.031	0.000	0.000	0.000	0.000
224	D	160	GLN	0	-0.224	0.063	22.717	0.019	0.019	0.000	0.000	0.000	0.000
225	D	161	LEU	0	0.028	-0.163	24.282	-0.032	-0.032	0.000	0.000	0.000	0.000
226	D	161	LEU	0	-0.127	0.088	24.255	0.000	0.000	0.000	0.000	0.000	0.000
227	D	162	ILE	0	0.098	-0.095	26.212	0.016	0.016	0.000	0.000	0.000	0.000
228	D	162	ILE	0	-0.097	0.103	28.886	-0.003	-0.003	0.000	0.000	0.000	0.000
229	D	163	CYS	0	0.085	-0.115	29.155	-0.011	-0.011	0.000	0.000	0.000	0.000
230	D	164	THR	0	0.057	-0.088	30.634	-0.001	-0.001	0.000	0.000	0.000	0.000
231	D	164	THR	0	-0.014	0.089	33.738	-0.002	-0.002	0.000	0.000	0.000	0.000
232	D	165	GLY	0	0.041	-0.062	34.376	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:GLU)