FMO DATABASE

FMODB ID: QNLRY

Calculation Name: 2Y2C-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y2C

Chain ID: A

ChEMBL ID:

UniProt ID: P82974

Base Structure: X-ray

Registration Date: 2025-07-08

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1938600.589576
FMO2-HF: Nuclear repulsion	1868877.858752
FMO2-HF: Total energy	-69722.730824
FMO2-MP2: Total energy	-69926.585928

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:LEU)

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

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.
1.255	-21.941	25.658	4.904	-7.364	0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.040

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	A	3	LEU	0	-0.120	0.086	3.381	-0.556	0.134	0.053	-0.377	-0.365	0.001
5	A	4	ASP	0	0.114	-0.095	3.790	-4.051	-2.408	-0.006	-0.948	-0.690	0.003
6	A	4	ASP	-1	-0.927	-0.821	5.104	1.592	1.592	0.000	0.000	0.000	0.000
7	A	5	GLU	0	0.076	-0.111	6.239	0.615	0.615	0.000	0.000	0.000	0.000
8	A	5	GLU	-1	-1.009	-0.851	10.197	0.595	0.595	0.000	0.000	0.000	0.000
9	A	6	GLY	0	0.048	-0.085	8.521	0.051	0.051	0.000	0.000	0.000	0.000
10	A	7	TRP	0	0.023	-0.042	7.241	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	7	TRP	0	-0.046	0.110	7.464	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	8	LEU	0	0.110	-0.087	3.610	0.505	1.153	0.072	-0.475	-0.245	0.003
13	A	8	LEU	0	-0.066	0.105	2.592	-1.630	-0.581	0.755	-0.842	-0.962	0.006
14	A	9	ALA	0	0.116	-0.121	2.065	10.731	-9.482	11.472	11.160	-2.419	0.008
15	A	9	ALA	0	-0.086	0.091	1.805	1.385	-4.421	12.820	-5.686	-1.327	0.008
16	A	10	GLU	0	0.006	-0.143	2.821	-2.231	-4.041	0.157	2.433	-0.780	0.005
17	A	10	GLU	-1	-1.031	-0.856	2.728	-1.180	-0.800	0.142	-0.171	-0.351	0.000
18	A	11	ALA	0	0.081	-0.103	4.680	-1.505	-1.492	-0.001	-0.009	-0.002	0.000
19	A	11	ALA	0	-0.079	0.089	6.974	0.098	0.098	0.000	0.000	0.000	0.000
20	A	12	ARG	0	0.055	-0.088	7.310	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	12	ARG	1	0.678	0.940	12.052	-1.031	-1.031	0.000	0.000	0.000	0.000
22	A	13	ARG	0	0.058	-0.078	10.878	0.073	0.073	0.000	0.000	0.000	0.000
23	A	13	ARG	1	0.765	1.002	6.083	-3.136	-3.136	0.000	0.000	0.000	0.000
24	A	14	VAL	0	0.025	-0.133	11.941	-0.189	-0.189	0.000	0.000	0.000	0.000
25	A	14	VAL	0	-0.106	0.111	14.949	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	15	PRO	0	0.019	-0.117	14.392	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	16	SER	0	0.066	0.016	16.142	-0.104	-0.104	0.000	0.000	0.000	0.000
28	A	16	SER	0	-0.041	0.051	18.208	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	17	PRO	0	-0.070	-0.112	18.952	0.013	0.013	0.000	0.000	0.000	0.000
30	A	18	HIS	0	0.079	0.035	21.279	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	18	HIS	0	-0.135	0.036	21.552	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	19	TYR	0	0.100	-0.059	19.107	0.038	0.038	0.000	0.000	0.000	0.000
33	A	19	TYR	0	-0.064	0.075	17.308	0.018	0.018	0.000	0.000	0.000	0.000
34	A	20	ASP	0	0.165	-0.048	20.631	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	20	ASP	-1	-0.900	-0.784	22.741	0.387	0.387	0.000	0.000	0.000	0.000
36	A	21	CYS	0	0.091	-0.099	19.998	0.069	0.069	0.000	0.000	0.000	0.000
37	A	21	CYS	0	-0.065	0.087	22.028	0.002	0.002	0.000	0.000	0.000	0.000
38	A	22	ARG	0	0.046	-0.136	19.359	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	22	ARG	1	0.749	1.032	14.187	-0.623	-0.623	0.000	0.000	0.000	0.000
40	A	23	PRO	0	-0.081	-0.125	20.591	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	24	ASP	0	0.040	0.025	22.736	0.015	0.015	0.000	0.000	0.000	0.000
42	A	24	ASP	-1	-1.013	-0.875	24.325	0.147	0.147	0.000	0.000	0.000	0.000
43	A	25	ASP	0	0.123	-0.098	20.128	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	25	ASP	-1	-1.042	-0.860	19.985	0.209	0.209	0.000	0.000	0.000	0.000
45	A	26	GLU	0	0.100	-0.134	19.268	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	26	GLU	-1	-0.873	-0.745	19.609	0.198	0.198	0.000	0.000	0.000	0.000
47	A	27	ASN	0	0.020	-0.111	15.731	0.069	0.069	0.000	0.000	0.000	0.000
48	A	27	ASN	0	-0.064	0.079	15.100	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	28	PRO	0	0.021	-0.071	12.915	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	29	SER	0	-0.004	-0.008	14.867	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	29	SER	0	-0.027	0.077	17.834	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	30	LEU	0	0.136	-0.082	16.648	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	30	LEU	0	-0.170	0.078	18.595	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	31	LEU	0	0.126	-0.081	14.480	0.077	0.077	0.000	0.000	0.000	0.000
55	A	31	LEU	0	-0.116	0.104	12.466	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	32	VAL	0	0.065	-0.125	15.389	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	32	VAL	0	-0.104	0.091	18.308	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	33	VAL	0	0.120	-0.101	16.935	0.104	0.104	0.000	0.000	0.000	0.000
59	A	33	VAL	0	-0.091	0.106	16.108	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	34	HIS	0	0.075	-0.125	18.024	-0.076	-0.076	0.000	0.000	0.000	0.000
61	A	34	HIS	1	0.734	1.007	18.002	-0.515	-0.515	0.000	0.000	0.000	0.000
62	A	35	ASN	0	0.054	-0.029	19.398	0.043	0.043	0.000	0.000	0.000	0.000
63	A	35	ASN	0	-0.155	0.027	22.072	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	36	ILE	0	0.136	-0.102	21.716	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	36	ILE	0	-0.059	0.112	20.564	0.001	0.001	0.000	0.000	0.000	0.000
66	A	37	SER	0	0.024	-0.107	22.827	0.029	0.029	0.000	0.000	0.000	0.000
67	A	37	SER	0	-0.025	0.110	25.119	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	38	LEU	0	0.022	-0.114	25.134	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	38	LEU	0	-0.086	0.111	24.743	0.000	0.000	0.000	0.000	0.000	0.000
70	A	39	PRO	0	0.036	-0.103	26.711	0.017	0.017	0.000	0.000	0.000	0.000
71	A	40	PRO	0	0.004	0.004	28.834	0.006	0.006	0.000	0.000	0.000	0.000
72	A	41	GLY	0	-0.009	-0.011	28.559	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	42	GLU	0	0.020	-0.039	28.366	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	42	GLU	-1	-0.945	-0.822	28.817	0.246	0.246	0.000	0.000	0.000	0.000
75	A	43	PHE	0	0.024	-0.114	24.373	0.026	0.026	0.000	0.000	0.000	0.000
76	A	43	PHE	0	-0.059	0.097	23.289	0.002	0.002	0.000	0.000	0.000	0.000
77	A	44	GLY	0	0.002	-0.105	22.395	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	45	GLY	0	-0.004	0.012	23.298	0.008	0.008	0.000	0.000	0.000	0.000
79	A	46	PRO	0	0.037	0.007	22.418	0.050	0.050	0.000	0.000	0.000	0.000
80	A	47	TRP	0	0.034	-0.010	23.280	0.035	0.035	0.000	0.000	0.000	0.000
81	A	47	TRP	0	-0.004	0.111	25.668	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	48	ILE	0	0.119	-0.057	21.237	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	48	ILE	0	-0.032	0.107	19.721	0.001	0.001	0.000	0.000	0.000	0.000
84	A	49	ASP	0	0.117	-0.071	19.679	0.020	0.020	0.000	0.000	0.000	0.000
85	A	49	ASP	-1	-0.891	-0.800	18.201	0.846	0.846	0.000	0.000	0.000	0.000
86	A	50	ALA	0	0.160	-0.060	20.523	0.032	0.032	0.000	0.000	0.000	0.000
87	A	50	ALA	0	-0.102	0.103	25.024	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	51	LEU	0	0.075	-0.106	24.024	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	51	LEU	0	-0.086	0.096	23.858	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	52	PHE	0	-0.022	-0.105	20.174	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	52	PHE	0	-0.055	0.099	18.558	0.006	0.006	0.000	0.000	0.000	0.000
92	A	53	THR	0	-0.022	-0.097	20.881	0.047	0.047	0.000	0.000	0.000	0.000
93	A	53	THR	0	-0.042	0.055	19.780	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	54	GLY	0	0.035	-0.076	22.213	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	55	THR	0	-0.056	-0.013	25.587	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	55	THR	0	-0.063	0.060	24.535	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	56	ILE	0	0.113	-0.067	27.247	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	56	ILE	0	-0.085	0.093	27.083	0.001	0.001	0.000	0.000	0.000	0.000
99	A	57	ASP	0	0.101	-0.131	28.509	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	57	ASP	-1	-0.896	-0.788	31.851	0.243	0.243	0.000	0.000	0.000	0.000
101	A	58	PRO	0	-0.028	-0.122	31.960	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	59	ASN	0	0.041	-0.018	34.292	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	59	ASN	0	-0.120	0.052	36.469	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	60	ALA	0	0.105	-0.054	32.824	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	60	ALA	0	-0.094	0.095	32.176	0.005	0.005	0.000	0.000	0.000	0.000
106	A	61	HIS	0	0.065	-0.125	33.517	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	61	HIS	0	-0.035	0.106	32.896	0.003	0.003	0.000	0.000	0.000	0.000
108	A	62	PRO	0	-0.020	-0.104	34.777	0.004	0.004	0.000	0.000	0.000	0.000
109	A	63	TYR	0	0.091	0.018	33.619	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	63	TYR	0	-0.047	0.086	29.781	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	64	PHE	0	0.009	-0.122	31.932	0.004	0.004	0.000	0.000	0.000	0.000
112	A	64	PHE	0	-0.036	0.127	29.285	0.005	0.005	0.000	0.000	0.000	0.000
113	A	65	ALA	0	0.155	-0.085	32.789	0.015	0.015	0.000	0.000	0.000	0.000
114	A	65	ALA	0	-0.073	0.122	37.297	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	66	GLY	0	-0.063	-0.132	35.507	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	67	ILE	0	0.041	-0.012	30.768	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	67	ILE	0	-0.045	0.112	28.484	0.004	0.004	0.000	0.000	0.000	0.000
118	A	68	ALA	0	0.131	-0.080	30.525	0.026	0.026	0.000	0.000	0.000	0.000
119	A	68	ALA	0	-0.079	0.116	32.991	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	69	HIS	0	0.029	-0.091	31.648	0.010	0.010	0.000	0.000	0.000	0.000
121	A	69	HIS	0	-0.133	0.055	33.894	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	70	LEU	0	0.000	-0.126	28.856	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	70	LEU	0	-0.085	0.090	27.538	0.004	0.004	0.000	0.000	0.000	0.000
124	A	71	ARG	0	0.090	-0.077	26.957	0.007	0.007	0.000	0.000	0.000	0.000
125	A	71	ARG	1	0.828	1.058	27.017	-0.341	-0.341	0.000	0.000	0.000	0.000
126	A	72	VAL	0	0.033	-0.112	23.919	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	72	VAL	0	-0.065	0.095	23.585	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	73	SER	0	0.058	-0.062	19.903	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	73	SER	0	-0.014	0.046	18.907	0.006	0.006	0.000	0.000	0.000	0.000
130	A	74	ALA	0	0.040	-0.106	17.157	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	74	ALA	0	-0.027	0.132	16.517	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	75	HIS	0	0.073	-0.088	12.744	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	75	HIS	0	-0.093	0.085	11.749	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	76	CYS	0	0.066	-0.116	11.267	0.220	0.220	0.000	0.000	0.000	0.000
135	A	76	CYS	0	-0.077	0.098	9.883	0.179	0.179	0.000	0.000	0.000	0.000
136	A	77	LEU	0	0.147	-0.082	12.590	-0.191	-0.191	0.000	0.000	0.000	0.000
137	A	77	LEU	0	-0.112	0.105	15.367	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	78	ILE	0	0.073	-0.096	13.104	0.212	0.212	0.000	0.000	0.000	0.000
139	A	78	ILE	0	-0.114	0.101	11.425	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	79	ARG	0	0.106	-0.098	14.142	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	79	ARG	1	0.751	0.994	15.655	-0.624	-0.624	0.000	0.000	0.000	0.000
142	A	80	ARG	0	0.080	-0.092	16.476	0.013	0.013	0.000	0.000	0.000	0.000
143	A	80	ARG	1	0.741	0.993	20.576	-0.355	-0.355	0.000	0.000	0.000	0.000
144	A	81	ASP	0	0.000	-0.133	17.532	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	81	ASP	-1	-0.865	-0.791	16.435	0.602	0.602	0.000	0.000	0.000	0.000
146	A	82	GLY	0	-0.041	-0.126	13.898	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	83	GLU	0	0.108	0.005	11.914	0.171	0.171	0.000	0.000	0.000	0.000
148	A	83	GLU	-1	-0.842	-0.768	12.849	0.920	0.920	0.000	0.000	0.000	0.000
149	A	84	ILE	0	-0.015	-0.125	9.015	-0.260	-0.260	0.000	0.000	0.000	0.000
150	A	84	ILE	0	-0.038	0.109	7.694	0.048	0.048	0.000	0.000	0.000	0.000
151	A	85	VAL	0	0.091	-0.084	10.130	0.331	0.331	0.000	0.000	0.000	0.000
152	A	85	VAL	0	-0.075	0.122	13.634	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	86	GLN	0	0.119	-0.093	9.996	-0.181	-0.181	0.000	0.000	0.000	0.000
154	A	86	GLN	0	-0.116	0.074	7.945	1.036	1.036	0.000	0.000	0.000	0.000
155	A	87	TYR	0	0.058	-0.116	11.376	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	87	TYR	0	-0.107	0.064	15.305	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	88	VAL	0	0.044	-0.115	13.350	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	88	VAL	0	-0.077	0.120	14.749	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	89	PRO	0	0.041	-0.062	11.069	0.233	0.233	0.000	0.000	0.000	0.000
160	A	90	PHE	0	0.085	0.009	9.860	-0.262	-0.262	0.000	0.000	0.000	0.000
161	A	90	PHE	0	-0.073	0.079	5.846	-0.241	-0.241	0.000	0.000	0.000	0.000
162	A	91	ASP	0	0.077	-0.093	11.135	-0.143	-0.143	0.000	0.000	0.000	0.000
163	A	91	ASP	-1	-0.812	-0.755	12.752	0.776	0.776	0.000	0.000	0.000	0.000
164	A	92	LYS	0	-0.012	-0.136	13.683	-0.149	-0.149	0.000	0.000	0.000	0.000
165	A	92	LYS	1	0.795	1.004	15.066	-0.702	-0.702	0.000	0.000	0.000	0.000
166	A	93	ARG	0	0.141	-0.080	15.897	0.090	0.090	0.000	0.000	0.000	0.000
167	A	93	ARG	1	0.657	0.940	19.909	-0.369	-0.369	0.000	0.000	0.000	0.000
168	A	94	ALA	0	0.114	-0.084	17.267	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	94	ALA	0	-0.057	0.100	16.365	0.019	0.019	0.000	0.000	0.000	0.000
170	A	95	TRP	0	-0.004	-0.131	18.401	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	95	TRP	0	-0.175	0.074	22.156	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	96	HIS	0	0.112	-0.094	19.796	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	96	HIS	0	0.037	0.137	18.192	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	97	ALA	0	0.070	-0.115	21.266	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	97	ALA	0	-0.061	0.135	21.651	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	98	GLY	0	-0.007	-0.094	23.120	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	99	VAL	0	0.103	-0.016	26.581	0.004	0.004	0.000	0.000	0.000	0.000
178	A	99	VAL	0	-0.067	0.128	30.792	0.000	0.000	0.000	0.000	0.000	0.000
179	A	100	SER	0	0.030	-0.077	26.349	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	100	SER	0	-0.030	0.048	25.763	0.009	0.009	0.000	0.000	0.000	0.000
181	A	101	SER	0	0.076	-0.076	27.717	0.001	0.001	0.000	0.000	0.000	0.000
182	A	101	SER	0	-0.036	0.089	29.545	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	102	TYR	0	0.104	-0.077	24.497	0.001	0.001	0.000	0.000	0.000	0.000
184	A	102	TYR	0	-0.084	0.068	22.007	0.012	0.012	0.000	0.000	0.000	0.000
185	A	103	GLN	0	-0.002	-0.102	26.023	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	103	GLN	0	-0.080	0.096	24.225	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	104	GLY	0	0.032	-0.104	27.943	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	105	ARG	0	0.100	0.015	26.978	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	105	ARG	1	0.718	0.957	22.931	-0.192	-0.192	0.000	0.000	0.000	0.000
190	A	106	GLU	0	0.089	-0.110	27.057	0.014	0.014	0.000	0.000	0.000	0.000
191	A	106	GLU	-1	-1.027	-0.875	29.704	0.156	0.156	0.000	0.000	0.000	0.000
192	A	107	ARG	0	-0.004	-0.091	26.392	0.005	0.005	0.000	0.000	0.000	0.000
193	A	107	ARG	1	0.919	1.075	26.367	-0.193	-0.193	0.000	0.000	0.000	0.000
194	A	108	CYS	0	0.199	-0.082	23.062	0.005	0.005	0.000	0.000	0.000	0.000
195	A	108	CYS	0	-0.071	0.135	22.088	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	109	ASN	0	0.014	-0.074	20.428	0.024	0.024	0.000	0.000	0.000	0.000
197	A	109	ASN	0	0.005	0.096	21.512	0.019	0.019	0.000	0.000	0.000	0.000
198	A	110	ASP	0	0.136	-0.055	19.689	0.060	0.060	0.000	0.000	0.000	0.000
199	A	110	ASP	-1	-0.945	-0.819	22.798	0.281	0.281	0.000	0.000	0.000	0.000
200	A	111	PHE	0	0.068	-0.065	18.850	0.033	0.033	0.000	0.000	0.000	0.000
201	A	111	PHE	0	-0.089	0.088	19.857	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	112	SER	0	-0.003	-0.109	16.917	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	112	SER	0	-0.059	0.027	17.749	0.012	0.012	0.000	0.000	0.000	0.000
204	A	113	ILE	0	0.114	-0.105	12.888	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	113	ILE	0	-0.091	0.119	10.417	0.020	0.020	0.000	0.000	0.000	0.000
206	A	114	GLY	0	-0.008	-0.099	14.351	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	115	ILE	0	0.048	-0.026	13.340	0.131	0.131	0.000	0.000	0.000	0.000
208	A	115	ILE	0	-0.065	0.116	10.650	0.039	0.039	0.000	0.000	0.000	0.000
209	A	116	GLU	0	0.103	-0.116	14.391	-0.126	-0.126	0.000	0.000	0.000	0.000
210	A	116	GLU	-1	-0.911	-0.820	16.912	0.575	0.575	0.000	0.000	0.000	0.000
211	A	117	LEU	0	0.080	-0.118	16.099	0.128	0.128	0.000	0.000	0.000	0.000
212	A	117	LEU	0	-0.076	0.110	15.414	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	118	GLU	0	0.152	-0.068	18.011	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	118	GLU	-1	-0.867	-0.752	19.195	0.524	0.524	0.000	0.000	0.000	0.000
215	A	119	GLY	0	-0.030	-0.117	20.250	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	120	THR	0	0.016	0.060	23.350	0.015	0.015	0.000	0.000	0.000	0.000
217	A	120	THR	0	-0.013	0.037	27.054	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	121	ASP	0	0.208	-0.068	25.877	0.005	0.005	0.000	0.000	0.000	0.000
219	A	121	ASP	-1	-0.890	-0.771	27.023	0.252	0.252	0.000	0.000	0.000	0.000
220	A	122	THR	0	-0.039	-0.080	27.759	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	122	THR	0	-0.039	0.051	31.270	0.003	0.003	0.000	0.000	0.000	0.000
222	A	123	LEU	0	0.119	-0.090	27.832	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	123	LEU	0	-0.104	0.106	26.325	0.001	0.001	0.000	0.000	0.000	0.000
224	A	124	ALA	0	0.127	-0.082	25.554	0.021	0.021	0.000	0.000	0.000	0.000
225	A	124	ALA	0	-0.064	0.115	25.367	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	125	TYR	0	0.027	-0.123	20.971	0.004	0.004	0.000	0.000	0.000	0.000
227	A	125	TYR	0	-0.078	0.103	19.986	0.025	0.025	0.000	0.000	0.000	0.000
228	A	126	THR	0	-0.001	-0.072	20.204	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	126	THR	0	-0.063	0.025	18.767	0.004	0.004	0.000	0.000	0.000	0.000
230	A	127	ASP	0	0.138	-0.085	18.855	0.034	0.034	0.000	0.000	0.000	0.000
231	A	127	ASP	-1	-0.893	-0.779	19.343	0.110	0.110	0.000	0.000	0.000	0.000
232	A	128	ALA	0	0.088	-0.108	15.508	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	128	ALA	0	-0.040	0.127	15.230	0.004	0.004	0.000	0.000	0.000	0.000
234	A	129	GLN	0	0.060	-0.092	14.228	0.068	0.068	0.000	0.000	0.000	0.000
235	A	129	GLN	0	-0.102	0.059	16.296	-0.072	-0.072	0.000	0.000	0.000	0.000
236	A	130	TYR	0	0.076	-0.093	14.512	0.104	0.104	0.000	0.000	0.000	0.000
237	A	130	TYR	0	-0.110	0.097	17.170	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	131	GLN	0	0.129	-0.085	13.597	0.015	0.015	0.000	0.000	0.000	0.000
239	A	131	GLN	0	-0.087	0.089	13.017	-0.042	-0.042	0.000	0.000	0.000	0.000
240	A	132	GLN	0	0.107	-0.079	10.034	-0.106	-0.106	0.000	0.000	0.000	0.000
241	A	132	GLN	0	-0.138	0.069	9.051	-0.096	-0.096	0.000	0.000	0.000	0.000
242	A	133	LEU	0	0.148	-0.098	9.596	0.315	0.315	0.000	0.000	0.000	0.000
243	A	133	LEU	0	-0.095	0.105	11.981	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	134	ALA	0	0.078	-0.093	10.414	0.180	0.180	0.000	0.000	0.000	0.000
245	A	134	ALA	0	-0.027	0.133	12.210	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	135	ALA	0	0.047	-0.112	7.914	-0.187	-0.187	0.000	0.000	0.000	0.000
247	A	135	ALA	0	-0.051	0.125	6.953	0.003	0.003	0.000	0.000	0.000	0.000
248	A	136	VAL	0	0.080	-0.109	5.683	0.007	0.007	0.000	0.000	0.000	0.000
249	A	136	VAL	0	-0.082	0.093	6.558	0.089	0.089	0.000	0.000	0.000	0.000
250	A	137	THR	0	-0.003	-0.113	6.560	0.154	0.154	0.000	0.000	0.000	0.000
251	A	137	THR	0	-0.062	0.056	10.605	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	138	ASN	0	0.099	-0.061	8.322	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	138	ASN	0	-0.097	0.080	7.939	0.018	0.018	0.000	0.000	0.000	0.000
254	A	139	ALA	0	0.146	-0.075	3.684	-1.234	-1.195	0.012	0.017	-0.068	0.000
255	A	139	ALA	0	-0.071	0.102	2.854	0.388	0.596	0.184	-0.195	-0.197	0.001
256	A	140	LEU	0	0.019	-0.113	4.920	-0.370	-0.407	-0.002	-0.003	0.042	0.000
257	A	140	LEU	0	-0.070	0.091	6.882	-0.047	-0.047	0.000	0.000	0.000	0.000
258	A	141	ILE	0	0.075	-0.096	7.422	-0.129	-0.129	0.000	0.000	0.000	0.000
259	A	141	ILE	0	-0.102	0.098	10.152	0.004	0.004	0.000	0.000	0.000	0.000
260	A	142	THR	0	-0.003	-0.101	7.830	0.146	0.146	0.000	0.000	0.000	0.000
261	A	142	THR	0	-0.064	0.065	6.883	-0.234	-0.234	0.000	0.000	0.000	0.000
262	A	143	ARG	0	0.047	-0.079	8.103	-0.160	-0.160	0.000	0.000	0.000	0.000
263	A	143	ARG	1	0.778	1.015	7.643	0.087	0.087	0.000	0.000	0.000	0.000
264	A	144	TYR	0	-0.031	-0.134	9.335	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	144	TYR	0	-0.070	0.089	9.518	-0.057	-0.057	0.000	0.000	0.000	0.000
266	A	145	PRO	0	0.134	-0.058	12.089	0.087	0.087	0.000	0.000	0.000	0.000
267	A	146	ALA	0	0.089	0.012	14.010	0.000	0.000	0.000	0.000	0.000	0.000
268	A	146	ALA	0	-0.050	0.102	16.558	0.007	0.007	0.000	0.000	0.000	0.000
269	A	147	ILE	0	0.077	-0.080	13.338	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	147	ILE	0	-0.070	0.106	11.302	0.021	0.021	0.000	0.000	0.000	0.000
271	A	148	ALA	0	0.084	-0.117	14.735	0.059	0.059	0.000	0.000	0.000	0.000
272	A	148	ALA	0	-0.049	0.119	14.642	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	149	ASN	0	0.045	-0.076	15.626	0.001	0.001	0.000	0.000	0.000	0.000
274	A	149	ASN	0	-0.141	0.048	19.538	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	150	ASN	0	-0.005	-0.113	17.567	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	150	ASN	0	-0.121	0.075	18.032	0.001	0.001	0.000	0.000	0.000	0.000
277	A	151	MET	0	0.174	-0.083	17.156	0.055	0.055	0.000	0.000	0.000	0.000
278	A	151	MET	0	-0.104	0.099	15.248	0.019	0.019	0.000	0.000	0.000	0.000
279	A	152	THR	0	-0.018	-0.070	18.049	-0.042	-0.042	0.000	0.000	0.000	0.000
280	A	152	THR	0	-0.028	0.062	20.182	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	153	GLY	0	0.085	-0.071	19.693	0.051	0.051	0.000	0.000	0.000	0.000
282	A	154	HIS	0	0.163	0.018	22.020	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	154	HIS	0	-0.112	0.066	22.293	0.017	0.017	0.000	0.000	0.000	0.000
284	A	155	CYS	0	0.021	-0.141	23.341	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	155	CYS	0	-0.116	0.102	25.095	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	156	ASN	0	0.014	-0.104	25.104	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	156	ASN	0	-0.081	0.078	24.486	0.012	0.012	0.000	0.000	0.000	0.000
288	A	157	ILE	0	0.061	-0.077	25.111	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	157	ILE	0	-0.113	0.091	22.411	0.006	0.006	0.000	0.000	0.000	0.000
290	A	158	ALA	0	0.149	-0.073	26.343	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	158	ALA	0	-0.140	0.063	27.405	0.005	0.005	0.000	0.000	0.000	0.000
292	A	159	PRO	0	0.030	-0.089	28.601	0.007	0.007	0.000	0.000	0.000	0.000
293	A	160	GLU	0	0.028	-0.005	30.983	0.002	0.002	0.000	0.000	0.000	0.000
294	A	160	GLU	-1	-0.977	-0.860	34.120	0.136	0.136	0.000	0.000	0.000	0.000
295	A	161	ARG	0	0.113	-0.074	31.604	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	161	ARG	1	0.738	0.990	27.212	-0.254	-0.254	0.000	0.000	0.000	0.000
297	A	162	LYS	0	-0.026	-0.149	27.731	0.002	0.002	0.000	0.000	0.000	0.000
298	A	162	LYS	1	0.790	1.045	25.725	-0.321	-0.321	0.000	0.000	0.000	0.000
299	A	163	THR	0	0.028	-0.101	28.609	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	163	THR	0	-0.021	0.068	29.497	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	164	ASP	0	0.083	-0.054	24.627	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	164	ASP	-1	-0.852	-0.806	23.355	0.364	0.364	0.000	0.000	0.000	0.000
303	A	165	PRO	0	-0.073	-0.135	21.023	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	166	GLY	0	0.109	0.060	23.405	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	167	PRO	0	-0.042	-0.046	25.748	0.002	0.002	0.000	0.000	0.000	0.000
306	A	168	SER	0	0.075	0.019	26.433	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	168	SER	0	-0.046	0.086	25.682	0.005	0.005	0.000	0.000	0.000	0.000
308	A	169	PHE	0	0.006	-0.092	22.466	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	169	PHE	0	-0.100	0.076	17.461	0.013	0.013	0.000	0.000	0.000	0.000
310	A	170	ASP	0	0.155	-0.103	22.517	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	170	ASP	-1	-0.961	-0.810	22.518	0.091	0.091	0.000	0.000	0.000	0.000
312	A	171	TRP	0	0.130	-0.100	20.822	0.006	0.006	0.000	0.000	0.000	0.000
313	A	171	TRP	0	-0.096	0.085	18.326	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	172	ALA	0	0.113	-0.078	20.730	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	172	ALA	0	-0.081	0.105	24.308	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	173	ARG	0	0.100	-0.117	20.948	-0.035	-0.035	0.000	0.000	0.000	0.000
317	A	173	ARG	1	0.708	0.995	19.316	-0.102	-0.102	0.000	0.000	0.000	0.000
318	A	174	PHE	0	0.086	-0.076	17.008	-0.033	-0.033	0.000	0.000	0.000	0.000
319	A	174	PHE	0	-0.105	0.071	13.101	0.005	0.005	0.000	0.000	0.000	0.000
320	A	175	ARG	0	0.104	-0.065	16.397	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	175	ARG	1	0.845	1.034	18.675	-0.092	-0.092	0.000	0.000	0.000	0.000
322	A	176	ALA	0	0.081	-0.090	17.777	-0.037	-0.037	0.000	0.000	0.000	0.000
323	A	176	ALA	0	-0.090	0.090	19.855	0.001	0.001	0.000	0.000	0.000	0.000
324	A	177	LEU	0	0.008	-0.107	15.261	-0.067	-0.067	0.000	0.000	0.000	0.000
325	A	177	LEU	0	-0.090	0.078	14.339	0.010	0.010	0.000	0.000	0.000	0.000
326	A	178	VAL	0	0.131	-0.065	12.983	-0.079	-0.079	0.000	0.000	0.000	0.000
327	A	178	VAL	0	-0.127	0.076	12.701	0.014	0.014	0.000	0.000	0.000	0.000
328	A	179	THR	0	-0.004	-0.091	12.501	-0.026	-0.026	0.000	0.000	0.000	0.000
329	A	179	THR	0	-0.090	0.055	13.674	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	180	PRO	0	-0.009	-0.103	12.288	-0.015	-0.015	0.000	0.000	0.000	0.000

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