FMO DATABASE

FMODB ID: 4LY2N

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	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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1937854.730031
FMO2-HF: Nuclear repulsion	1868134.184222
FMO2-HF: Total energy	-69720.545808
FMO2-MP2: Total energy	-69924.417866

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.
8.148	-22.11	29.721	8.114	-7.575	0.026

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 : 0.098 / q_NPA : 0.033

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	-0.123	0.098	3.030	-0.573	0.192	0.137	-0.449	-0.453	0.001
5	A	4	ASP	0	0.134	-0.112	3.790	-3.942	-2.334	-0.005	-0.942	-0.660	0.003
6	A	4	ASP	-1	-0.977	-0.835	5.165	0.932	0.932	0.000	0.000	0.000	0.000
7	A	5	GLU	0	0.011	-0.145	6.196	0.632	0.632	0.000	0.000	0.000	0.000
8	A	5	GLU	-1	-0.997	-0.835	9.983	0.524	0.524	0.000	0.000	0.000	0.000
9	A	6	GLY	0	0.063	-0.067	8.510	0.077	0.077	0.000	0.000	0.000	0.000
10	A	7	TRP	0	0.007	-0.032	7.241	0.041	0.041	0.000	0.000	0.000	0.000
11	A	7	TRP	0	-0.062	0.091	7.511	0.006	0.006	0.000	0.000	0.000	0.000
12	A	8	LEU	0	0.123	-0.117	3.620	0.346	0.970	0.071	-0.459	-0.236	0.002
13	A	8	LEU	0	-0.077	0.113	2.472	-1.603	-0.715	1.001	-0.888	-1.001	0.006
14	A	9	ALA	0	0.119	-0.111	2.066	15.745	-9.210	11.191	16.145	-2.381	0.003
15	A	9	ALA	0	-0.089	0.087	1.795	2.503	-5.434	16.906	-7.452	-1.517	0.008
16	A	10	GLU	0	0.001	-0.147	2.825	-2.142	-4.052	0.153	2.547	-0.790	0.004
17	A	10	GLU	-1	-1.023	-0.864	2.719	-0.779	-0.360	0.133	-0.209	-0.342	-0.001
18	A	11	ALA	0	0.081	-0.092	4.683	-1.456	-1.443	-0.001	-0.009	-0.003	0.000
19	A	11	ALA	0	-0.106	0.093	6.954	0.085	0.085	0.000	0.000	0.000	0.000
20	A	12	ARG	0	0.087	-0.107	7.332	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	12	ARG	1	0.736	1.011	12.002	-1.011	-1.011	0.000	0.000	0.000	0.000
22	A	13	ARG	0	0.045	-0.098	10.895	0.080	0.080	0.000	0.000	0.000	0.000
23	A	13	ARG	1	0.850	1.060	6.566	-2.647	-2.647	0.000	0.000	0.000	0.000
24	A	14	VAL	0	0.009	-0.144	11.941	-0.183	-0.183	0.000	0.000	0.000	0.000
25	A	14	VAL	0	-0.086	0.121	14.771	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	15	PRO	0	0.012	-0.112	14.415	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	16	SER	0	0.079	0.018	16.142	-0.101	-0.101	0.000	0.000	0.000	0.000
28	A	16	SER	0	-0.045	0.037	18.261	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	17	PRO	0	-0.079	-0.110	18.952	0.011	0.011	0.000	0.000	0.000	0.000
30	A	18	HIS	0	0.083	0.022	21.288	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	18	HIS	0	-0.121	0.050	21.461	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	19	TYR	0	0.068	-0.058	19.106	0.037	0.037	0.000	0.000	0.000	0.000
33	A	19	TYR	0	-0.085	0.075	17.455	0.011	0.011	0.000	0.000	0.000	0.000
34	A	20	ASP	0	0.150	-0.069	20.626	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	20	ASP	-1	-0.893	-0.792	22.490	0.376	0.376	0.000	0.000	0.000	0.000
36	A	21	CYS	0	0.067	-0.103	19.994	0.064	0.064	0.000	0.000	0.000	0.000
37	A	21	CYS	0	-0.063	0.091	22.015	0.003	0.003	0.000	0.000	0.000	0.000
38	A	22	ARG	0	0.054	-0.133	19.347	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	22	ARG	1	0.755	1.038	14.052	-0.598	-0.598	0.000	0.000	0.000	0.000
40	A	23	PRO	0	-0.062	-0.128	20.589	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	24	ASP	0	0.056	0.001	22.735	0.012	0.012	0.000	0.000	0.000	0.000
42	A	24	ASP	-1	-0.991	-0.867	24.007	0.136	0.136	0.000	0.000	0.000	0.000
43	A	25	ASP	0	0.057	-0.105	20.119	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	25	ASP	-1	-1.014	-0.859	20.016	0.174	0.174	0.000	0.000	0.000	0.000
45	A	26	GLU	0	0.107	-0.123	19.267	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	26	GLU	-1	-0.873	-0.748	19.434	0.183	0.183	0.000	0.000	0.000	0.000
47	A	27	ASN	0	0.049	-0.113	15.744	0.065	0.065	0.000	0.000	0.000	0.000
48	A	27	ASN	0	-0.121	0.065	15.178	0.014	0.014	0.000	0.000	0.000	0.000
49	A	28	PRO	0	-0.002	-0.078	12.928	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	29	SER	0	-0.014	-0.018	14.870	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	29	SER	0	-0.023	0.078	17.857	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	30	LEU	0	0.158	-0.090	16.651	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	30	LEU	0	-0.173	0.093	18.543	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	31	LEU	0	0.112	-0.095	14.546	0.072	0.072	0.000	0.000	0.000	0.000
55	A	31	LEU	0	-0.102	0.110	12.507	0.001	0.001	0.000	0.000	0.000	0.000
56	A	32	VAL	0	0.044	-0.122	15.393	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	32	VAL	0	-0.090	0.094	18.331	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	33	VAL	0	0.122	-0.103	16.937	0.101	0.101	0.000	0.000	0.000	0.000
59	A	33	VAL	0	-0.087	0.122	16.010	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	34	HIS	0	0.083	-0.127	18.026	-0.075	-0.075	0.000	0.000	0.000	0.000
61	A	34	HIS	1	0.750	1.001	18.105	-0.502	-0.502	0.000	0.000	0.000	0.000
62	A	35	ASN	0	0.019	-0.037	19.399	0.046	0.046	0.000	0.000	0.000	0.000
63	A	35	ASN	0	-0.141	0.035	22.054	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	36	ILE	0	0.132	-0.103	21.717	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	36	ILE	0	-0.054	0.122	20.589	0.000	0.000	0.000	0.000	0.000	0.000
66	A	37	SER	0	0.014	-0.107	22.866	0.029	0.029	0.000	0.000	0.000	0.000
67	A	37	SER	0	-0.015	0.113	25.182	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	38	LEU	0	0.013	-0.111	25.172	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	38	LEU	0	-0.083	0.112	24.628	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	39	PRO	0	0.064	-0.098	26.745	0.016	0.016	0.000	0.000	0.000	0.000
71	A	40	PRO	0	-0.003	0.000	28.870	0.007	0.007	0.000	0.000	0.000	0.000
72	A	41	GLY	0	-0.007	-0.012	28.588	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	42	GLU	0	0.035	-0.029	28.399	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	42	GLU	-1	-0.989	-0.831	28.914	0.240	0.240	0.000	0.000	0.000	0.000
75	A	43	PHE	0	0.041	-0.125	24.407	0.025	0.025	0.000	0.000	0.000	0.000
76	A	43	PHE	0	-0.052	0.097	23.331	0.003	0.003	0.000	0.000	0.000	0.000
77	A	44	GLY	0	-0.017	-0.101	22.423	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	45	GLY	0	-0.015	0.004	23.324	0.008	0.008	0.000	0.000	0.000	0.000
79	A	46	PRO	0	0.041	0.010	22.446	0.048	0.048	0.000	0.000	0.000	0.000
80	A	47	TRP	0	0.049	-0.008	23.308	0.035	0.035	0.000	0.000	0.000	0.000
81	A	47	TRP	0	-0.003	0.115	25.793	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	48	ILE	0	0.141	-0.063	21.258	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	48	ILE	0	-0.035	0.117	19.705	0.001	0.001	0.000	0.000	0.000	0.000
84	A	49	ASP	0	0.110	-0.103	19.655	0.022	0.022	0.000	0.000	0.000	0.000
85	A	49	ASP	-1	-0.892	-0.794	18.196	0.821	0.821	0.000	0.000	0.000	0.000
86	A	50	ALA	0	0.120	-0.078	20.550	0.030	0.030	0.000	0.000	0.000	0.000
87	A	50	ALA	0	-0.096	0.114	25.090	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	51	LEU	0	0.077	-0.111	24.024	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	51	LEU	0	-0.078	0.099	23.776	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	52	PHE	0	-0.028	-0.106	20.150	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	52	PHE	0	-0.042	0.104	18.444	0.006	0.006	0.000	0.000	0.000	0.000
92	A	53	THR	0	-0.038	-0.085	20.881	0.044	0.044	0.000	0.000	0.000	0.000
93	A	53	THR	0	-0.053	0.056	19.741	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	54	GLY	0	0.034	-0.088	22.213	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	55	THR	0	-0.035	-0.038	25.582	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	55	THR	0	-0.042	0.076	24.671	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	56	ILE	0	0.067	-0.061	27.247	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	56	ILE	0	-0.083	0.092	26.934	0.001	0.001	0.000	0.000	0.000	0.000
99	A	57	ASP	0	0.129	-0.136	28.509	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	57	ASP	-1	-0.948	-0.802	31.726	0.240	0.240	0.000	0.000	0.000	0.000
101	A	58	PRO	0	-0.047	-0.116	31.960	0.000	0.000	0.000	0.000	0.000	0.000
102	A	59	ASN	0	0.066	-0.005	34.292	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	59	ASN	0	-0.110	0.072	36.990	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	60	ALA	0	0.102	-0.069	32.823	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	60	ALA	0	-0.082	0.095	32.206	0.005	0.005	0.000	0.000	0.000	0.000
106	A	61	HIS	0	0.071	-0.116	33.535	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	61	HIS	0	-0.028	0.116	32.893	0.003	0.003	0.000	0.000	0.000	0.000
108	A	62	PRO	0	-0.017	-0.097	34.809	0.003	0.003	0.000	0.000	0.000	0.000
109	A	63	TYR	0	0.099	0.009	33.658	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	63	TYR	0	-0.054	0.083	29.983	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	64	PHE	0	0.001	-0.135	31.939	0.005	0.005	0.000	0.000	0.000	0.000
112	A	64	PHE	0	-0.019	0.131	29.181	0.004	0.004	0.000	0.000	0.000	0.000
113	A	65	ALA	0	0.128	-0.087	32.824	0.014	0.014	0.000	0.000	0.000	0.000
114	A	65	ALA	0	-0.056	0.124	37.324	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	66	GLY	0	-0.071	-0.127	35.504	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	67	ILE	0	0.040	-0.024	30.744	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	67	ILE	0	-0.031	0.112	28.509	0.003	0.003	0.000	0.000	0.000	0.000
118	A	68	ALA	0	0.126	-0.080	30.523	0.025	0.025	0.000	0.000	0.000	0.000
119	A	68	ALA	0	-0.059	0.118	33.023	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	69	HIS	0	0.022	-0.102	31.648	0.009	0.009	0.000	0.000	0.000	0.000
121	A	69	HIS	0	-0.121	0.067	33.852	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	70	LEU	0	-0.014	-0.133	28.875	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	70	LEU	0	-0.110	0.101	27.778	0.004	0.004	0.000	0.000	0.000	0.000
124	A	71	ARG	0	0.058	-0.087	26.966	0.006	0.006	0.000	0.000	0.000	0.000
125	A	71	ARG	1	0.869	1.070	26.792	-0.329	-0.329	0.000	0.000	0.000	0.000
126	A	72	VAL	0	0.054	-0.103	23.917	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	72	VAL	0	-0.060	0.095	23.580	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	73	SER	0	0.057	-0.067	19.904	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	73	SER	0	0.000	0.065	18.902	0.004	0.004	0.000	0.000	0.000	0.000
130	A	74	ALA	0	0.057	-0.110	17.116	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	74	ALA	0	-0.036	0.136	16.445	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	75	HIS	0	0.063	-0.084	12.742	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	75	HIS	0	-0.091	0.087	11.776	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	76	CYS	0	0.023	-0.119	11.294	0.219	0.219	0.000	0.000	0.000	0.000
135	A	76	CYS	0	-0.042	0.084	8.944	0.090	0.090	0.000	0.000	0.000	0.000
136	A	77	LEU	0	0.188	-0.092	12.588	-0.189	-0.189	0.000	0.000	0.000	0.000
137	A	77	LEU	0	-0.125	0.125	15.342	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	78	ILE	0	0.088	-0.094	13.141	0.207	0.207	0.000	0.000	0.000	0.000
139	A	78	ILE	0	-0.112	0.102	11.283	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	79	ARG	0	0.089	-0.095	14.179	-0.134	-0.134	0.000	0.000	0.000	0.000
141	A	79	ARG	1	0.754	1.001	15.715	-0.618	-0.618	0.000	0.000	0.000	0.000
142	A	80	ARG	0	0.096	-0.106	16.508	0.016	0.016	0.000	0.000	0.000	0.000
143	A	80	ARG	1	0.744	1.004	20.633	-0.360	-0.360	0.000	0.000	0.000	0.000
144	A	81	ASP	0	-0.008	-0.151	17.556	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	81	ASP	-1	-0.869	-0.784	16.437	0.597	0.597	0.000	0.000	0.000	0.000
146	A	82	GLY	0	-0.047	-0.129	13.920	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	83	GLU	0	0.121	-0.022	11.941	0.179	0.179	0.000	0.000	0.000	0.000
148	A	83	GLU	-1	-0.913	-0.789	12.834	0.916	0.916	0.000	0.000	0.000	0.000
149	A	84	ILE	0	0.035	-0.137	9.084	-0.262	-0.262	0.000	0.000	0.000	0.000
150	A	84	ILE	0	-0.079	0.123	7.911	0.088	0.088	0.000	0.000	0.000	0.000
151	A	85	VAL	0	0.089	-0.098	10.157	0.327	0.327	0.000	0.000	0.000	0.000
152	A	85	VAL	0	-0.088	0.121	13.658	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	86	GLN	0	0.106	-0.090	10.010	-0.181	-0.181	0.000	0.000	0.000	0.000
154	A	86	GLN	0	-0.087	0.094	7.840	1.243	1.243	0.000	0.000	0.000	0.000
155	A	87	TYR	0	0.051	-0.119	11.376	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	87	TYR	0	-0.102	0.064	15.253	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	88	VAL	0	0.033	-0.116	13.359	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	88	VAL	0	-0.078	0.118	14.727	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	89	PRO	0	0.037	-0.056	11.069	0.237	0.237	0.000	0.000	0.000	0.000
160	A	90	PHE	0	0.088	0.004	9.885	-0.245	-0.245	0.000	0.000	0.000	0.000
161	A	90	PHE	0	-0.061	0.084	5.878	-0.210	-0.210	0.000	0.000	0.000	0.000
162	A	91	ASP	0	0.047	-0.122	11.132	-0.137	-0.137	0.000	0.000	0.000	0.000
163	A	91	ASP	-1	-0.829	-0.785	12.763	0.773	0.773	0.000	0.000	0.000	0.000
164	A	92	LYS	0	-0.025	-0.139	13.680	-0.143	-0.143	0.000	0.000	0.000	0.000
165	A	92	LYS	1	0.867	1.077	15.441	-0.566	-0.566	0.000	0.000	0.000	0.000
166	A	93	ARG	0	0.145	-0.078	15.894	0.088	0.088	0.000	0.000	0.000	0.000
167	A	93	ARG	1	0.655	0.962	19.878	-0.351	-0.351	0.000	0.000	0.000	0.000
168	A	94	ALA	0	0.110	-0.094	17.283	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	94	ALA	0	-0.060	0.104	16.387	0.018	0.018	0.000	0.000	0.000	0.000
170	A	95	TRP	0	0.005	-0.144	18.398	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	95	TRP	0	-0.183	0.079	22.165	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	96	HIS	0	0.081	-0.107	19.818	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	96	HIS	0	0.027	0.147	18.079	0.000	0.000	0.000	0.000	0.000	0.000
174	A	97	ALA	0	0.099	-0.127	21.265	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	97	ALA	0	-0.063	0.143	21.672	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	98	GLY	0	-0.043	-0.110	23.120	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	99	VAL	0	0.118	-0.024	26.580	0.004	0.004	0.000	0.000	0.000	0.000
178	A	99	VAL	0	-0.078	0.133	30.799	0.000	0.000	0.000	0.000	0.000	0.000
179	A	100	SER	0	0.016	-0.097	26.375	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	100	SER	0	-0.033	0.071	25.727	0.008	0.008	0.000	0.000	0.000	0.000
181	A	101	SER	0	0.079	-0.081	27.718	0.001	0.001	0.000	0.000	0.000	0.000
182	A	101	SER	0	-0.033	0.086	29.561	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	102	TYR	0	0.110	-0.068	24.488	0.002	0.002	0.000	0.000	0.000	0.000
184	A	102	TYR	0	-0.076	0.070	22.151	0.013	0.013	0.000	0.000	0.000	0.000
185	A	103	GLN	0	0.006	-0.101	26.026	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	103	GLN	0	-0.084	0.093	24.697	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	104	GLY	0	0.029	-0.102	27.947	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	105	ARG	0	0.107	0.011	27.008	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	105	ARG	1	0.704	0.974	22.757	-0.179	-0.179	0.000	0.000	0.000	0.000
190	A	106	GLU	0	0.093	-0.109	27.059	0.014	0.014	0.000	0.000	0.000	0.000
191	A	106	GLU	-1	-1.044	-0.868	29.702	0.148	0.148	0.000	0.000	0.000	0.000
192	A	107	ARG	0	0.007	-0.117	26.392	0.004	0.004	0.000	0.000	0.000	0.000
193	A	107	ARG	1	0.913	1.080	26.220	-0.189	-0.189	0.000	0.000	0.000	0.000
194	A	108	CYS	0	0.201	-0.080	23.083	0.005	0.005	0.000	0.000	0.000	0.000
195	A	108	CYS	0	-0.087	0.136	22.107	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	109	ASN	0	0.047	-0.076	20.415	0.023	0.023	0.000	0.000	0.000	0.000
197	A	109	ASN	0	-0.019	0.101	21.437	0.018	0.018	0.000	0.000	0.000	0.000
198	A	110	ASP	0	0.127	-0.091	19.689	0.058	0.058	0.000	0.000	0.000	0.000
199	A	110	ASP	-1	-0.935	-0.818	22.751	0.263	0.263	0.000	0.000	0.000	0.000
200	A	111	PHE	0	0.037	-0.070	18.843	0.030	0.030	0.000	0.000	0.000	0.000
201	A	111	PHE	0	-0.064	0.097	19.750	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	112	SER	0	-0.001	-0.103	16.935	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	112	SER	0	-0.049	0.033	17.772	0.014	0.014	0.000	0.000	0.000	0.000
204	A	113	ILE	0	0.100	-0.109	12.898	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	113	ILE	0	-0.090	0.121	10.472	0.019	0.019	0.000	0.000	0.000	0.000
206	A	114	GLY	0	0.001	-0.096	14.351	-0.074	-0.074	0.000	0.000	0.000	0.000
207	A	115	ILE	0	0.060	-0.034	13.340	0.127	0.127	0.000	0.000	0.000	0.000
208	A	115	ILE	0	-0.051	0.125	10.779	0.034	0.034	0.000	0.000	0.000	0.000
209	A	116	GLU	0	0.068	-0.128	14.391	-0.120	-0.120	0.000	0.000	0.000	0.000
210	A	116	GLU	-1	-0.915	-0.807	17.002	0.566	0.566	0.000	0.000	0.000	0.000
211	A	117	LEU	0	0.081	-0.117	16.099	0.127	0.127	0.000	0.000	0.000	0.000
212	A	117	LEU	0	-0.078	0.101	15.395	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	118	GLU	0	0.150	-0.078	18.011	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	118	GLU	-1	-0.860	-0.756	19.208	0.518	0.518	0.000	0.000	0.000	0.000
215	A	119	GLY	0	-0.039	-0.115	20.288	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	120	THR	0	0.034	0.049	23.389	0.014	0.014	0.000	0.000	0.000	0.000
217	A	120	THR	0	-0.008	0.044	27.039	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	121	ASP	0	0.215	-0.072	25.879	0.006	0.006	0.000	0.000	0.000	0.000
219	A	121	ASP	-1	-0.891	-0.765	27.113	0.250	0.250	0.000	0.000	0.000	0.000
220	A	122	THR	0	-0.034	-0.093	27.761	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	122	THR	0	-0.039	0.060	31.259	0.003	0.003	0.000	0.000	0.000	0.000
222	A	123	LEU	0	0.105	-0.086	27.837	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	123	LEU	0	-0.109	0.109	26.218	0.001	0.001	0.000	0.000	0.000	0.000
224	A	124	ALA	0	0.128	-0.097	25.557	0.020	0.020	0.000	0.000	0.000	0.000
225	A	124	ALA	0	-0.067	0.129	25.316	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	125	TYR	0	0.022	-0.131	21.015	0.003	0.003	0.000	0.000	0.000	0.000
227	A	125	TYR	0	-0.105	0.098	20.035	0.024	0.024	0.000	0.000	0.000	0.000
228	A	126	THR	0	0.041	-0.089	20.212	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	126	THR	0	-0.070	0.048	18.697	0.005	0.005	0.000	0.000	0.000	0.000
230	A	127	ASP	0	0.136	-0.106	18.886	0.035	0.035	0.000	0.000	0.000	0.000
231	A	127	ASP	-1	-0.949	-0.814	19.332	0.134	0.134	0.000	0.000	0.000	0.000
232	A	128	ALA	0	0.057	-0.108	15.532	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	128	ALA	0	-0.028	0.129	15.195	0.005	0.005	0.000	0.000	0.000	0.000
234	A	129	GLN	0	0.056	-0.093	14.256	0.075	0.075	0.000	0.000	0.000	0.000
235	A	129	GLN	0	-0.101	0.073	16.449	-0.072	-0.072	0.000	0.000	0.000	0.000
236	A	130	TYR	0	0.072	-0.086	14.547	0.104	0.104	0.000	0.000	0.000	0.000
237	A	130	TYR	0	-0.110	0.087	17.135	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	131	GLN	0	0.107	-0.092	13.623	0.016	0.016	0.000	0.000	0.000	0.000
239	A	131	GLN	0	-0.082	0.093	12.906	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	132	GLN	0	0.102	-0.080	10.069	-0.093	-0.093	0.000	0.000	0.000	0.000
241	A	132	GLN	0	-0.104	0.089	8.819	-0.110	-0.110	0.000	0.000	0.000	0.000
242	A	133	LEU	0	0.149	-0.098	9.599	0.324	0.324	0.000	0.000	0.000	0.000
243	A	133	LEU	0	-0.092	0.106	11.897	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	134	ALA	0	0.062	-0.099	10.419	0.173	0.173	0.000	0.000	0.000	0.000
245	A	134	ALA	0	-0.021	0.133	12.189	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	135	ALA	0	0.031	-0.118	7.886	-0.191	-0.191	0.000	0.000	0.000	0.000
247	A	135	ALA	0	-0.038	0.126	6.917	0.007	0.007	0.000	0.000	0.000	0.000
248	A	136	VAL	0	0.071	-0.107	5.684	0.047	0.047	0.000	0.000	0.000	0.000
249	A	136	VAL	0	-0.058	0.102	6.569	0.073	0.073	0.000	0.000	0.000	0.000
250	A	137	THR	0	-0.021	-0.106	6.566	0.132	0.132	0.000	0.000	0.000	0.000
251	A	137	THR	0	-0.054	0.060	10.641	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	138	ASN	0	0.114	-0.085	8.330	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	138	ASN	0	-0.091	0.100	7.944	0.002	0.002	0.000	0.000	0.000	0.000
254	A	139	ALA	0	0.142	-0.105	3.709	-1.194	-1.148	0.011	0.008	-0.065	0.000
255	A	139	ALA	0	-0.080	0.103	3.001	0.337	0.558	0.126	-0.174	-0.173	0.000
256	A	140	LEU	0	0.016	-0.123	4.928	-0.413	-0.453	-0.002	-0.004	0.046	0.000
257	A	140	LEU	0	-0.075	0.100	6.943	-0.046	-0.046	0.000	0.000	0.000	0.000
258	A	141	ILE	0	0.069	-0.097	7.427	-0.145	-0.145	0.000	0.000	0.000	0.000
259	A	141	ILE	0	-0.095	0.101	10.147	0.004	0.004	0.000	0.000	0.000	0.000
260	A	142	THR	0	0.017	-0.091	7.876	0.135	0.135	0.000	0.000	0.000	0.000
261	A	142	THR	0	-0.053	0.079	6.876	-0.193	-0.193	0.000	0.000	0.000	0.000
262	A	143	ARG	0	0.044	-0.099	8.110	-0.167	-0.167	0.000	0.000	0.000	0.000
263	A	143	ARG	1	0.829	1.052	7.722	0.145	0.145	0.000	0.000	0.000	0.000
264	A	144	TYR	0	-0.027	-0.148	9.338	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	144	TYR	0	-0.060	0.101	9.647	-0.059	-0.059	0.000	0.000	0.000	0.000
266	A	145	PRO	0	0.110	-0.051	12.094	0.087	0.087	0.000	0.000	0.000	0.000
267	A	146	ALA	0	0.087	0.002	14.016	0.005	0.005	0.000	0.000	0.000	0.000
268	A	146	ALA	0	-0.046	0.107	16.658	0.006	0.006	0.000	0.000	0.000	0.000
269	A	147	ILE	0	0.063	-0.084	13.336	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	147	ILE	0	-0.060	0.109	11.274	0.020	0.020	0.000	0.000	0.000	0.000
271	A	148	ALA	0	0.083	-0.124	14.740	0.059	0.059	0.000	0.000	0.000	0.000
272	A	148	ALA	0	-0.046	0.125	14.702	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	149	ASN	0	0.020	-0.094	15.633	0.001	0.001	0.000	0.000	0.000	0.000
274	A	149	ASN	0	-0.127	0.052	19.506	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	150	ASN	0	0.013	-0.093	17.574	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	150	ASN	0	-0.123	0.065	18.047	0.000	0.000	0.000	0.000	0.000	0.000
277	A	151	MET	0	0.151	-0.091	17.160	0.053	0.053	0.000	0.000	0.000	0.000
278	A	151	MET	0	-0.094	0.110	15.325	0.018	0.018	0.000	0.000	0.000	0.000
279	A	152	THR	0	-0.001	-0.071	18.054	-0.039	-0.039	0.000	0.000	0.000	0.000
280	A	152	THR	0	-0.031	0.058	20.009	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	153	GLY	0	0.071	-0.063	19.696	0.052	0.052	0.000	0.000	0.000	0.000
282	A	154	HIS	0	0.190	0.003	22.045	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	154	HIS	0	-0.114	0.075	22.249	0.015	0.015	0.000	0.000	0.000	0.000
284	A	155	CYS	0	0.044	-0.141	23.343	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	155	CYS	0	-0.081	0.122	26.238	0.001	0.001	0.000	0.000	0.000	0.000
286	A	156	ASN	0	-0.017	-0.123	25.104	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	156	ASN	0	-0.053	0.090	24.416	0.016	0.016	0.000	0.000	0.000	0.000
288	A	157	ILE	0	0.038	-0.097	25.087	-0.024	-0.024	0.000	0.000	0.000	0.000
289	A	157	ILE	0	-0.105	0.120	22.655	0.006	0.006	0.000	0.000	0.000	0.000
290	A	158	ALA	0	0.110	-0.072	26.345	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	158	ALA	0	-0.120	0.063	27.526	0.004	0.004	0.000	0.000	0.000	0.000
292	A	159	PRO	0	0.039	-0.076	28.603	0.007	0.007	0.000	0.000	0.000	0.000
293	A	160	GLU	0	0.030	-0.025	30.985	0.001	0.001	0.000	0.000	0.000	0.000
294	A	160	GLU	-1	-0.978	-0.844	34.676	0.132	0.132	0.000	0.000	0.000	0.000
295	A	161	ARG	0	0.095	-0.085	31.604	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	161	ARG	1	0.765	1.011	27.481	-0.242	-0.242	0.000	0.000	0.000	0.000
297	A	162	LYS	0	-0.017	-0.147	27.682	0.001	0.001	0.000	0.000	0.000	0.000
298	A	162	LYS	1	0.862	1.077	26.195	-0.302	-0.302	0.000	0.000	0.000	0.000
299	A	163	THR	0	0.018	-0.104	28.571	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	163	THR	0	-0.042	0.059	29.449	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	164	ASP	0	0.036	-0.077	24.567	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	164	ASP	-1	-0.832	-0.796	23.304	0.366	0.366	0.000	0.000	0.000	0.000
303	A	165	PRO	0	-0.098	-0.147	20.904	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	166	GLY	0	0.103	0.061	23.407	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	167	PRO	0	-0.054	-0.049	25.752	0.002	0.002	0.000	0.000	0.000	0.000
306	A	168	SER	0	0.082	0.019	26.430	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	168	SER	0	-0.049	0.085	25.672	0.005	0.005	0.000	0.000	0.000	0.000
308	A	169	PHE	0	0.004	-0.097	22.419	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	169	PHE	0	-0.087	0.077	17.492	0.013	0.013	0.000	0.000	0.000	0.000
310	A	170	ASP	0	0.153	-0.105	22.528	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	170	ASP	-1	-0.976	-0.827	22.377	0.106	0.106	0.000	0.000	0.000	0.000
312	A	171	TRP	0	0.123	-0.087	20.824	0.007	0.007	0.000	0.000	0.000	0.000
313	A	171	TRP	0	-0.096	0.086	18.358	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	172	ALA	0	0.088	-0.094	20.736	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	172	ALA	0	-0.062	0.107	24.283	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	173	ARG	0	0.096	-0.108	20.954	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	173	ARG	1	0.777	1.057	19.116	-0.133	-0.133	0.000	0.000	0.000	0.000
318	A	174	PHE	0	0.079	-0.083	17.018	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	174	PHE	0	-0.091	0.079	13.070	0.001	0.001	0.000	0.000	0.000	0.000
320	A	175	ARG	0	0.080	-0.095	16.404	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	175	ARG	1	0.873	1.051	18.926	-0.084	-0.084	0.000	0.000	0.000	0.000
322	A	176	ALA	0	0.103	-0.094	17.785	-0.034	-0.034	0.000	0.000	0.000	0.000
323	A	176	ALA	0	-0.093	0.110	19.836	0.001	0.001	0.000	0.000	0.000	0.000
324	A	177	LEU	0	0.009	-0.114	15.228	-0.066	-0.066	0.000	0.000	0.000	0.000
325	A	177	LEU	0	-0.082	0.085	14.350	0.010	0.010	0.000	0.000	0.000	0.000
326	A	178	VAL	0	0.078	-0.076	12.983	-0.062	-0.062	0.000	0.000	0.000	0.000
327	A	178	VAL	0	-0.092	0.078	12.885	0.011	0.011	0.000	0.000	0.000	0.000
328	A	179	THR	0	-0.021	-0.098	12.514	-0.031	-0.031	0.000	0.000	0.000	0.000
329	A	179	THR	0	-0.090	0.059	13.753	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	180	PRO	0	0.000	-0.095	12.234	-0.018	-0.018	0.000	0.000	0.000	0.000

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