FMO DATABASE

FMODB ID: Z64NN

Calculation Name: 2O2E-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O2E

Chain ID: B

ChEMBL ID:

UniProt ID: P9WFX9

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:

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4250046.159559
FMO2-HF: Nuclear repulsion	4130428.170607
FMO2-HF: Total energy	-119617.988952
FMO2-MP2: Total energy	-119964.837739

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(B:29:TYR)

Summations of interaction energy for fragment #1(B:29:TYR)

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.
1.859	3.121	-0.011	-0.551	-0.699	0.002

Interaction energy analysis for fragmet #1(B:29:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.017

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	B	31	PRO	0	-0.020	-0.008	3.914	1.777	3.039	-0.011	-0.551	-0.699	0.002
4	B	32	GLU	-1	-0.837	-0.921	6.145	0.263	0.263	0.000	0.000	0.000	0.000
5	B	33	ALA	0	-0.014	-0.009	9.008	-0.182	-0.182	0.000	0.000	0.000	0.000
6	B	34	LEU	0	-0.041	-0.024	7.896	-0.087	-0.087	0.000	0.000	0.000	0.000
7	B	35	MET	0	-0.018	0.008	7.787	-0.025	-0.025	0.000	0.000	0.000	0.000
8	B	36	ALA	0	0.081	0.042	11.889	-0.020	-0.020	0.000	0.000	0.000	0.000
9	B	37	VAL	0	0.042	0.019	13.107	-0.015	-0.015	0.000	0.000	0.000	0.000
10	B	38	ILE	0	-0.059	-0.044	8.766	-0.041	-0.041	0.000	0.000	0.000	0.000
11	B	39	GLU	-1	-0.959	-0.988	13.290	-0.011	-0.011	0.000	0.000	0.000	0.000
12	B	40	GLU	-1	-0.864	-0.930	15.689	-0.209	-0.209	0.000	0.000	0.000	0.000
13	B	41	VAL	0	0.004	0.011	15.726	0.012	0.012	0.000	0.000	0.000	0.000
14	B	42	THR	0	-0.028	-0.020	14.764	0.016	0.016	0.000	0.000	0.000	0.000
15	B	43	ALA	0	-0.022	0.004	17.438	0.022	0.022	0.000	0.000	0.000	0.000
16	B	44	ALA	0	-0.030	-0.029	20.508	0.019	0.019	0.000	0.000	0.000	0.000
17	B	45	TYR	0	-0.025	-0.047	19.645	0.002	0.002	0.000	0.000	0.000	0.000
18	B	46	GLN	0	-0.016	-0.021	21.283	0.013	0.013	0.000	0.000	0.000	0.000
19	B	47	LYS	1	0.918	0.951	22.784	0.110	0.110	0.000	0.000	0.000	0.000
20	B	48	GLU	-1	-0.819	-0.916	24.623	-0.132	-0.132	0.000	0.000	0.000	0.000
21	B	49	ARG	1	0.818	0.926	21.965	0.088	0.088	0.000	0.000	0.000	0.000
22	B	50	VAL	0	-0.056	-0.010	26.277	0.012	0.012	0.000	0.000	0.000	0.000
23	B	51	SER	0	0.004	0.009	29.537	0.007	0.007	0.000	0.000	0.000	0.000
24	B	52	GLN	0	-0.001	-0.020	29.999	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	53	ASP	-1	-0.848	-0.914	31.005	-0.092	-0.092	0.000	0.000	0.000	0.000
26	B	54	PHE	0	-0.007	-0.005	23.247	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	55	LEU	0	-0.032	-0.024	24.446	-0.012	-0.012	0.000	0.000	0.000	0.000
28	B	56	ASP	-1	-0.826	-0.928	28.192	-0.097	-0.097	0.000	0.000	0.000	0.000
29	B	57	ASP	-1	-0.869	-0.906	30.155	-0.127	-0.127	0.000	0.000	0.000	0.000
30	B	58	LEU	0	-0.051	-0.042	24.040	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	59	ASP	-1	-0.954	-0.969	28.216	-0.124	-0.124	0.000	0.000	0.000	0.000
32	B	60	ARG	1	0.911	0.934	30.394	0.137	0.137	0.000	0.000	0.000	0.000
33	B	61	LEU	0	-0.096	-0.037	27.470	0.002	0.002	0.000	0.000	0.000	0.000
34	B	62	GLN	0	-0.035	-0.029	25.343	0.004	0.004	0.000	0.000	0.000	0.000
35	B	63	ALA	0	0.047	0.040	29.693	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	64	ASN	0	-0.108	-0.069	32.937	0.004	0.004	0.000	0.000	0.000	0.000
37	B	65	TYR	0	-0.020	0.013	27.347	0.001	0.001	0.000	0.000	0.000	0.000
38	B	66	ALA	0	0.007	-0.007	26.906	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	67	GLY	0	-0.012	-0.024	27.593	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	68	ARG	1	0.712	0.858	25.687	0.164	0.164	0.000	0.000	0.000	0.000
41	B	69	PRO	0	0.018	0.020	29.686	0.001	0.001	0.000	0.000	0.000	0.000
42	B	70	SER	0	-0.004	-0.013	28.439	0.007	0.007	0.000	0.000	0.000	0.000
43	B	71	PRO	0	0.041	0.004	30.555	0.008	0.008	0.000	0.000	0.000	0.000
44	B	72	LEU	0	0.002	0.049	32.903	0.000	0.000	0.000	0.000	0.000	0.000
45	B	73	TYR	0	-0.066	-0.056	35.475	0.000	0.000	0.000	0.000	0.000	0.000
46	B	74	GLU	-1	-0.789	-0.858	37.477	-0.037	-0.037	0.000	0.000	0.000	0.000
47	B	75	ALA	0	0.015	0.002	38.289	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	76	THR	0	-0.024	-0.021	40.282	0.004	0.004	0.000	0.000	0.000	0.000
49	B	77	ARG	1	0.911	0.968	42.956	0.035	0.035	0.000	0.000	0.000	0.000
50	B	78	LEU	0	0.058	0.016	37.374	0.003	0.003	0.000	0.000	0.000	0.000
51	B	79	SER	0	0.028	0.033	42.107	0.004	0.004	0.000	0.000	0.000	0.000
52	B	80	GLN	0	-0.091	-0.060	44.620	0.004	0.004	0.000	0.000	0.000	0.000
53	B	81	HIS	0	-0.049	-0.023	42.675	0.004	0.004	0.000	0.000	0.000	0.000
54	B	82	ALA	0	-0.001	0.000	41.649	0.002	0.002	0.000	0.000	0.000	0.000
55	B	83	GLY	0	0.052	0.027	43.592	0.000	0.000	0.000	0.000	0.000	0.000
56	B	84	SER	0	-0.122	-0.069	46.683	0.000	0.000	0.000	0.000	0.000	0.000
57	B	85	ALA	0	-0.002	0.040	43.375	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	86	ARG	1	0.799	0.869	43.435	0.035	0.035	0.000	0.000	0.000	0.000
59	B	87	ILE	0	0.048	0.024	37.464	0.000	0.000	0.000	0.000	0.000	0.000
60	B	88	PHE	0	0.023	-0.003	37.358	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	89	LEU	0	-0.005	-0.008	33.381	0.001	0.001	0.000	0.000	0.000	0.000
62	B	90	LYS	1	0.813	0.872	29.477	0.101	0.101	0.000	0.000	0.000	0.000
63	B	91	ARG	1	0.805	0.867	30.052	0.082	0.082	0.000	0.000	0.000	0.000
64	B	92	GLU	-1	-0.749	-0.845	24.859	-0.154	-0.154	0.000	0.000	0.000	0.000
65	B	93	ASP	-1	-0.758	-0.852	25.497	-0.110	-0.110	0.000	0.000	0.000	0.000
66	B	94	LEU	0	-0.113	-0.038	26.872	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	95	ASN	0	0.019	0.010	23.369	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	96	HIS	0	-0.032	-0.033	23.703	0.006	0.006	0.000	0.000	0.000	0.000
69	B	97	THR	0	-0.068	-0.050	23.481	-0.019	-0.019	0.000	0.000	0.000	0.000
70	B	98	GLY	0	0.008	0.010	23.213	0.014	0.014	0.000	0.000	0.000	0.000
71	B	99	SER	0	0.046	0.018	23.082	-0.032	-0.032	0.000	0.000	0.000	0.000
72	B	100	HIS	0	0.020	0.006	17.838	-0.042	-0.042	0.000	0.000	0.000	0.000
73	B	101	LYS	1	0.958	0.976	14.625	0.586	0.586	0.000	0.000	0.000	0.000
74	B	102	ILE	0	0.042	0.011	19.243	-0.036	-0.036	0.000	0.000	0.000	0.000
75	B	103	ASN	0	0.037	0.039	21.400	0.015	0.015	0.000	0.000	0.000	0.000
76	B	104	ASN	0	-0.011	-0.006	14.631	0.030	0.030	0.000	0.000	0.000	0.000
77	B	105	VAL	0	-0.039	-0.011	17.489	0.003	0.003	0.000	0.000	0.000	0.000
78	B	106	LEU	0	0.026	0.018	19.457	0.004	0.004	0.000	0.000	0.000	0.000
79	B	107	GLY	0	0.050	0.028	21.502	0.022	0.022	0.000	0.000	0.000	0.000
80	B	108	GLN	0	-0.032	-0.021	15.012	-0.013	-0.013	0.000	0.000	0.000	0.000
81	B	109	ALA	0	0.047	0.023	19.961	0.014	0.014	0.000	0.000	0.000	0.000
82	B	110	LEU	0	-0.006	0.004	22.626	0.022	0.022	0.000	0.000	0.000	0.000
83	B	111	LEU	0	0.005	-0.008	19.520	0.014	0.014	0.000	0.000	0.000	0.000
84	B	112	ALA	0	-0.010	-0.007	21.046	0.016	0.016	0.000	0.000	0.000	0.000
85	B	113	ARG	1	0.924	0.952	22.680	0.199	0.199	0.000	0.000	0.000	0.000
86	B	114	ARG	1	0.839	0.918	26.203	0.161	0.161	0.000	0.000	0.000	0.000
87	B	115	MET	0	-0.099	-0.026	19.504	0.009	0.009	0.000	0.000	0.000	0.000
88	B	116	GLY	0	-0.004	-0.002	25.174	0.007	0.007	0.000	0.000	0.000	0.000
89	B	117	LYS	1	0.823	0.937	21.117	0.229	0.229	0.000	0.000	0.000	0.000
90	B	118	THR	0	-0.056	-0.048	24.854	0.006	0.006	0.000	0.000	0.000	0.000
91	B	119	ARG	1	0.831	0.905	20.601	0.346	0.346	0.000	0.000	0.000	0.000
92	B	120	VAL	0	-0.007	-0.009	18.956	-0.022	-0.022	0.000	0.000	0.000	0.000
93	B	121	ILE	0	-0.006	0.006	15.364	0.001	0.001	0.000	0.000	0.000	0.000
94	B	122	ALA	0	-0.005	-0.013	14.528	-0.053	-0.053	0.000	0.000	0.000	0.000
95	B	123	GLU	-1	-0.767	-0.845	10.483	-1.498	-1.498	0.000	0.000	0.000	0.000
96	B	124	THR	0	-0.021	-0.005	13.656	-0.024	-0.024	0.000	0.000	0.000	0.000
97	B	125	GLY	0	0.001	0.012	14.353	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	126	ALA	0	0.078	0.032	14.932	0.059	0.059	0.000	0.000	0.000	0.000
99	B	127	GLY	0	-0.002	-0.048	17.203	0.055	0.055	0.000	0.000	0.000	0.000
100	B	128	GLN	0	0.028	-0.004	17.550	-0.017	-0.017	0.000	0.000	0.000	0.000
101	B	129	HIS	0	-0.021	0.005	14.523	0.060	0.060	0.000	0.000	0.000	0.000
102	B	130	GLY	0	0.070	0.017	16.934	0.013	0.013	0.000	0.000	0.000	0.000
103	B	131	VAL	0	-0.014	-0.008	18.864	0.039	0.039	0.000	0.000	0.000	0.000
104	B	132	ALA	0	0.023	0.022	19.201	0.028	0.028	0.000	0.000	0.000	0.000
105	B	133	THR	0	0.039	0.003	17.742	0.015	0.015	0.000	0.000	0.000	0.000
106	B	134	ALA	0	0.021	0.018	20.349	0.028	0.028	0.000	0.000	0.000	0.000
107	B	135	THR	0	-0.065	-0.050	23.576	0.035	0.035	0.000	0.000	0.000	0.000
108	B	136	ALA	0	-0.007	-0.001	22.580	0.023	0.023	0.000	0.000	0.000	0.000
109	B	137	CYS	0	-0.039	-0.024	22.620	0.011	0.011	0.000	0.000	0.000	0.000
110	B	138	ALA	0	0.027	0.044	25.627	0.018	0.018	0.000	0.000	0.000	0.000
111	B	139	LEU	0	-0.072	-0.027	27.954	0.015	0.015	0.000	0.000	0.000	0.000
112	B	140	LEU	0	0.001	-0.016	25.682	0.014	0.014	0.000	0.000	0.000	0.000
113	B	141	GLY	0	-0.030	0.009	29.172	0.012	0.012	0.000	0.000	0.000	0.000
114	B	142	LEU	0	-0.036	-0.023	24.311	0.007	0.007	0.000	0.000	0.000	0.000
115	B	143	ASP	-1	-0.881	-0.917	26.550	-0.229	-0.229	0.000	0.000	0.000	0.000
116	B	144	CYS	0	-0.019	-0.037	21.472	-0.028	-0.028	0.000	0.000	0.000	0.000
117	B	145	VAL	0	-0.025	0.001	20.469	0.021	0.021	0.000	0.000	0.000	0.000
118	B	146	ILE	0	-0.016	-0.008	17.855	-0.059	-0.059	0.000	0.000	0.000	0.000
119	B	147	TYR	0	-0.143	-0.159	15.484	0.046	0.046	0.000	0.000	0.000	0.000
120	B	148	MET	0	-0.009	0.005	16.222	-0.062	-0.062	0.000	0.000	0.000	0.000
121	B	149	GLY	0	0.022	0.026	17.002	0.020	0.020	0.000	0.000	0.000	0.000
122	B	150	GLY	0	0.057	0.026	17.647	0.043	0.043	0.000	0.000	0.000	0.000
123	B	151	ILE	0	-0.005	-0.016	20.212	0.027	0.027	0.000	0.000	0.000	0.000
124	B	152	ASP	-1	-0.829	-0.920	16.366	-0.513	-0.513	0.000	0.000	0.000	0.000
125	B	153	THR	0	-0.042	-0.029	19.911	0.015	0.015	0.000	0.000	0.000	0.000
126	B	154	ALA	0	-0.058	-0.033	22.565	0.016	0.016	0.000	0.000	0.000	0.000
127	B	155	ARG	1	0.850	0.932	18.502	0.378	0.378	0.000	0.000	0.000	0.000
128	B	156	GLN	0	0.010	-0.021	21.262	-0.013	-0.013	0.000	0.000	0.000	0.000
129	B	157	ALA	0	0.067	0.026	24.813	-0.014	-0.014	0.000	0.000	0.000	0.000
130	B	158	LEU	0	0.030	0.032	25.363	0.001	0.001	0.000	0.000	0.000	0.000
131	B	159	ASN	0	-0.023	-0.013	21.585	0.026	0.026	0.000	0.000	0.000	0.000
132	B	160	VAL	0	0.052	0.046	23.850	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	161	ALA	0	0.000	0.013	25.128	0.005	0.005	0.000	0.000	0.000	0.000
134	B	162	ARG	1	0.913	0.948	25.743	0.245	0.245	0.000	0.000	0.000	0.000
135	B	163	MET	0	0.011	0.008	21.068	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	164	ARG	1	1.000	1.002	25.474	0.245	0.245	0.000	0.000	0.000	0.000
137	B	165	LEU	0	-0.071	-0.034	28.386	0.013	0.013	0.000	0.000	0.000	0.000
138	B	166	LEU	0	-0.089	-0.045	25.787	0.008	0.008	0.000	0.000	0.000	0.000
139	B	167	GLY	0	0.010	0.018	28.898	0.002	0.002	0.000	0.000	0.000	0.000
140	B	168	ALA	0	-0.006	0.005	23.982	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	169	GLU	-1	-0.895	-0.956	24.812	-0.231	-0.231	0.000	0.000	0.000	0.000
142	B	170	VAL	0	-0.047	-0.030	21.863	-0.036	-0.036	0.000	0.000	0.000	0.000
143	B	171	VAL	0	-0.014	0.004	20.601	0.032	0.032	0.000	0.000	0.000	0.000
144	B	172	ALA	0	-0.002	-0.004	20.375	-0.046	-0.046	0.000	0.000	0.000	0.000
145	B	173	VAL	0	0.009	0.003	17.287	0.040	0.040	0.000	0.000	0.000	0.000
146	B	174	GLN	0	0.017	-0.051	19.360	-0.007	-0.007	0.000	0.000	0.000	0.000
147	B	175	THR	0	0.022	-0.016	16.831	0.018	0.018	0.000	0.000	0.000	0.000
148	B	176	GLY	0	0.096	0.067	16.094	-0.036	-0.036	0.000	0.000	0.000	0.000
149	B	177	SER	0	0.002	-0.035	14.097	-0.040	-0.040	0.000	0.000	0.000	0.000
150	B	178	LYS	1	0.817	0.990	16.315	0.317	0.317	0.000	0.000	0.000	0.000
151	B	179	THR	0	-0.031	-0.011	14.586	0.017	0.017	0.000	0.000	0.000	0.000
152	B	180	LEU	0	0.017	0.000	9.947	-0.069	-0.069	0.000	0.000	0.000	0.000
153	B	181	LYS	1	0.935	0.965	7.879	1.044	1.044	0.000	0.000	0.000	0.000
154	B	182	ASP	-1	-0.774	-0.877	10.398	-0.656	-0.656	0.000	0.000	0.000	0.000
155	B	183	ALA	0	-0.054	-0.010	12.895	0.054	0.054	0.000	0.000	0.000	0.000
156	B	184	ILE	0	0.037	-0.005	7.099	0.097	0.097	0.000	0.000	0.000	0.000
157	B	185	ASN	0	0.073	0.039	8.228	-0.234	-0.234	0.000	0.000	0.000	0.000
158	B	186	GLU	-1	-0.876	-0.926	10.712	-0.362	-0.362	0.000	0.000	0.000	0.000
159	B	187	ALA	0	-0.003	0.012	12.392	0.086	0.086	0.000	0.000	0.000	0.000
160	B	188	PHE	0	0.033	-0.021	6.287	-0.043	-0.043	0.000	0.000	0.000	0.000
161	B	189	ARG	1	0.828	0.912	11.805	0.502	0.502	0.000	0.000	0.000	0.000
162	B	190	ASP	-1	-0.735	-0.768	14.065	-0.338	-0.338	0.000	0.000	0.000	0.000
163	B	191	TRP	0	0.044	0.001	10.612	0.016	0.016	0.000	0.000	0.000	0.000
164	B	192	VAL	0	-0.002	-0.009	13.042	0.056	0.056	0.000	0.000	0.000	0.000
165	B	193	ALA	0	-0.041	-0.005	15.927	0.051	0.051	0.000	0.000	0.000	0.000
166	B	194	ASN	0	-0.032	-0.022	19.119	0.064	0.064	0.000	0.000	0.000	0.000
167	B	195	ALA	0	0.042	0.026	18.309	0.010	0.010	0.000	0.000	0.000	0.000
168	B	196	ASP	-1	-0.883	-0.935	20.130	-0.145	-0.145	0.000	0.000	0.000	0.000
169	B	197	ASN	0	-0.026	-0.012	23.337	-0.006	-0.006	0.000	0.000	0.000	0.000
170	B	198	THR	0	-0.039	0.003	18.465	-0.011	-0.011	0.000	0.000	0.000	0.000
171	B	199	TYR	0	0.024	0.014	16.826	-0.013	-0.013	0.000	0.000	0.000	0.000
172	B	200	TYR	0	-0.028	-0.038	9.942	-0.088	-0.088	0.000	0.000	0.000	0.000
173	B	201	CYS	0	-0.050	-0.016	14.902	0.000	0.000	0.000	0.000	0.000	0.000
174	B	202	PHE	0	0.099	0.063	10.566	-0.090	-0.090	0.000	0.000	0.000	0.000
175	B	203	GLY	0	0.043	-0.014	10.949	0.191	0.191	0.000	0.000	0.000	0.000
176	B	204	THR	0	-0.110	-0.049	9.592	-0.009	-0.009	0.000	0.000	0.000	0.000
177	B	205	ALA	0	0.021	0.001	7.952	-0.171	-0.171	0.000	0.000	0.000	0.000
178	B	206	ALA	0	-0.046	-0.024	5.720	-0.621	-0.621	0.000	0.000	0.000	0.000
179	B	207	GLY	0	-0.001	0.018	5.245	-0.549	-0.549	0.000	0.000	0.000	0.000
180	B	208	PRO	0	0.025	0.002	4.993	-0.535	-0.535	0.000	0.000	0.000	0.000
181	B	209	HIS	0	-0.016	-0.004	5.299	1.002	1.002	0.000	0.000	0.000	0.000
182	B	210	PRO	0	-0.002	-0.002	8.127	0.263	0.263	0.000	0.000	0.000	0.000
183	B	211	PHE	0	-0.014	0.012	9.635	0.168	0.168	0.000	0.000	0.000	0.000
184	B	212	PRO	0	0.037	0.015	11.305	0.005	0.005	0.000	0.000	0.000	0.000
185	B	213	THR	0	-0.007	-0.010	13.818	0.026	0.026	0.000	0.000	0.000	0.000
186	B	214	MET	0	0.002	0.005	16.759	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	215	VAL	0	0.081	0.052	13.371	0.008	0.008	0.000	0.000	0.000	0.000
188	B	216	ARG	1	0.940	0.959	16.816	0.064	0.064	0.000	0.000	0.000	0.000
189	B	217	ASP	-1	-0.838	-0.896	19.027	-0.108	-0.108	0.000	0.000	0.000	0.000
190	B	218	PHE	0	-0.001	0.012	18.039	0.008	0.008	0.000	0.000	0.000	0.000
191	B	219	GLN	0	-0.061	-0.050	18.714	0.017	0.017	0.000	0.000	0.000	0.000
192	B	220	ARG	1	0.899	0.961	22.394	0.092	0.092	0.000	0.000	0.000	0.000
193	B	221	ILE	0	0.095	0.037	25.453	0.012	0.012	0.000	0.000	0.000	0.000
194	B	222	ILE	0	-0.064	0.010	23.545	0.008	0.008	0.000	0.000	0.000	0.000
195	B	223	GLY	0	0.035	0.004	27.833	0.007	0.007	0.000	0.000	0.000	0.000
196	B	224	MET	0	-0.023	-0.002	29.661	0.004	0.004	0.000	0.000	0.000	0.000
197	B	225	GLU	-1	-0.714	-0.827	29.340	-0.127	-0.127	0.000	0.000	0.000	0.000
198	B	226	ALA	0	-0.005	-0.017	31.949	0.006	0.006	0.000	0.000	0.000	0.000
199	B	227	ARG	1	0.835	0.910	33.707	0.054	0.054	0.000	0.000	0.000	0.000
200	B	228	VAL	0	0.021	0.012	35.908	0.006	0.006	0.000	0.000	0.000	0.000
201	B	229	GLN	0	0.017	-0.004	33.773	0.004	0.004	0.000	0.000	0.000	0.000
202	B	230	ILE	0	0.003	0.005	37.652	0.004	0.004	0.000	0.000	0.000	0.000
203	B	231	GLN	0	-0.054	-0.015	39.374	0.007	0.007	0.000	0.000	0.000	0.000
204	B	232	GLY	0	0.023	0.023	41.412	0.003	0.003	0.000	0.000	0.000	0.000
205	B	233	GLN	0	-0.055	-0.047	38.993	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	234	ALA	0	-0.060	-0.039	42.565	0.003	0.003	0.000	0.000	0.000	0.000
207	B	235	GLY	0	-0.035	-0.003	44.262	0.003	0.003	0.000	0.000	0.000	0.000
208	B	236	ARG	1	0.776	0.864	44.263	0.028	0.028	0.000	0.000	0.000	0.000
209	B	237	LEU	0	0.054	0.016	39.491	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	238	PRO	0	0.005	0.028	37.460	0.002	0.002	0.000	0.000	0.000	0.000
211	B	239	ASP	-1	-0.841	-0.904	40.629	-0.018	-0.018	0.000	0.000	0.000	0.000
212	B	240	ALA	0	-0.012	-0.005	37.205	0.003	0.003	0.000	0.000	0.000	0.000
213	B	241	VAL	0	0.031	0.030	31.826	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	242	VAL	0	-0.043	-0.007	32.312	0.005	0.005	0.000	0.000	0.000	0.000
215	B	243	ALA	0	0.044	0.012	26.736	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	244	CYS	0	-0.015	0.025	25.738	0.010	0.010	0.000	0.000	0.000	0.000
217	B	245	VAL	0	0.058	0.011	23.440	-0.010	-0.010	0.000	0.000	0.000	0.000
218	B	246	GLY	0	-0.039	-0.025	21.061	0.008	0.008	0.000	0.000	0.000	0.000
219	B	247	GLY	0	0.087	0.030	19.856	0.001	0.001	0.000	0.000	0.000	0.000
220	B	248	GLY	0	-0.058	-0.016	18.248	-0.018	-0.018	0.000	0.000	0.000	0.000
221	B	249	SER	0	-0.104	-0.051	18.163	-0.010	-0.010	0.000	0.000	0.000	0.000
222	B	250	ASN	0	-0.007	-0.034	19.181	-0.013	-0.013	0.000	0.000	0.000	0.000
223	B	251	ALA	0	0.104	0.110	21.490	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	252	ILE	0	-0.027	-0.044	22.596	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	253	GLY	0	-0.011	-0.020	23.535	0.001	0.001	0.000	0.000	0.000	0.000
226	B	254	ILE	0	-0.013	0.011	24.672	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	255	PHE	0	0.024	-0.012	27.506	0.002	0.002	0.000	0.000	0.000	0.000
228	B	256	HIS	0	-0.026	-0.011	27.413	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	257	ALA	0	0.066	0.014	29.501	0.004	0.004	0.000	0.000	0.000	0.000
230	B	258	PHE	0	0.028	0.039	32.313	0.001	0.001	0.000	0.000	0.000	0.000
231	B	259	LEU	0	-0.065	-0.036	29.913	0.007	0.007	0.000	0.000	0.000	0.000
232	B	260	ASP	-1	-0.869	-0.925	34.341	-0.021	-0.021	0.000	0.000	0.000	0.000
233	B	261	ASP	-1	-0.805	-0.874	37.541	-0.038	-0.038	0.000	0.000	0.000	0.000
234	B	262	PRO	0	0.014	-0.007	39.225	0.002	0.002	0.000	0.000	0.000	0.000
235	B	263	GLY	0	-0.050	-0.036	41.244	0.003	0.003	0.000	0.000	0.000	0.000
236	B	264	VAL	0	-0.053	0.005	36.577	0.001	0.001	0.000	0.000	0.000	0.000
237	B	265	ARG	1	1.002	0.984	37.875	0.011	0.011	0.000	0.000	0.000	0.000
238	B	266	LEU	0	0.013	0.017	32.312	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	267	VAL	0	0.016	0.009	33.117	0.005	0.005	0.000	0.000	0.000	0.000
240	B	268	GLY	0	-0.010	-0.009	28.948	-0.007	-0.007	0.000	0.000	0.000	0.000
241	B	269	PHE	0	-0.047	-0.044	29.276	0.007	0.007	0.000	0.000	0.000	0.000
242	B	270	GLU	-1	-0.919	-0.971	27.072	0.050	0.050	0.000	0.000	0.000	0.000
243	B	271	ALA	0	-0.015	-0.017	25.714	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	272	ALA	0	-0.019	-0.020	27.409	0.009	0.009	0.000	0.000	0.000	0.000
245	B	273	GLY	0	0.041	0.024	29.960	0.004	0.004	0.000	0.000	0.000	0.000
246	B	274	ASP	-1	-0.977	-0.979	31.273	0.053	0.053	0.000	0.000	0.000	0.000
247	B	335	ARG	1	0.839	0.910	33.134	0.014	0.014	0.000	0.000	0.000	0.000
248	B	336	VAL	0	-0.094	-0.056	29.478	-0.004	-0.004	0.000	0.000	0.000	0.000
249	B	337	ASP	-1	-0.880	-0.923	32.624	0.014	0.014	0.000	0.000	0.000	0.000
250	B	338	TYR	0	-0.030	-0.022	26.976	-0.004	-0.004	0.000	0.000	0.000	0.000
251	B	339	ARG	1	0.918	0.953	31.717	-0.006	-0.006	0.000	0.000	0.000	0.000
252	B	340	PRO	0	0.022	0.039	31.483	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	341	ILE	0	-0.054	-0.018	31.098	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	342	THR	0	0.013	-0.006	31.269	0.003	0.003	0.000	0.000	0.000	0.000
255	B	343	ASP	-1	-0.834	-0.913	29.464	0.033	0.033	0.000	0.000	0.000	0.000
256	B	344	SER	0	-0.018	-0.032	31.964	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	345	GLU	-1	-0.801	-0.865	34.969	0.011	0.011	0.000	0.000	0.000	0.000
258	B	346	ALA	0	0.025	0.006	30.525	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	347	MET	0	-0.037	0.000	31.210	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	348	ASP	-1	-0.879	-0.944	33.710	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	349	ALA	0	-0.058	-0.032	34.289	-0.004	-0.004	0.000	0.000	0.000	0.000
262	B	350	PHE	0	0.020	0.006	28.883	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	351	GLY	0	0.022	0.008	33.686	-0.005	-0.005	0.000	0.000	0.000	0.000
264	B	352	LEU	0	-0.025	-0.027	36.799	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	353	LEU	0	-0.007	0.023	32.862	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	354	CYS	0	-0.040	0.007	34.795	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	355	ARG	1	0.934	0.938	36.966	0.017	0.017	0.000	0.000	0.000	0.000
268	B	356	MET	0	-0.115	-0.033	40.246	0.000	0.000	0.000	0.000	0.000	0.000
269	B	357	GLU	-1	-0.756	-0.894	37.875	-0.043	-0.043	0.000	0.000	0.000	0.000
270	B	358	GLY	0	-0.030	0.004	38.281	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	359	ILE	0	-0.047	-0.021	32.435	-0.005	-0.005	0.000	0.000	0.000	0.000
272	B	360	ILE	0	0.010	-0.010	30.139	0.006	0.006	0.000	0.000	0.000	0.000
273	B	361	PRO	0	0.004	0.022	29.400	-0.009	-0.009	0.000	0.000	0.000	0.000
274	B	362	ALA	0	0.032	0.016	24.177	0.002	0.002	0.000	0.000	0.000	0.000
275	B	363	ILE	0	0.017	-0.031	25.562	0.005	0.005	0.000	0.000	0.000	0.000
276	B	364	GLU	-1	-0.837	-0.888	21.520	-0.053	-0.053	0.000	0.000	0.000	0.000
277	B	365	SER	0	0.010	0.003	25.228	0.001	0.001	0.000	0.000	0.000	0.000
278	B	366	ALA	0	-0.032	-0.018	27.843	0.002	0.002	0.000	0.000	0.000	0.000
279	B	367	HIS	0	0.003	-0.014	27.262	0.009	0.009	0.000	0.000	0.000	0.000
280	B	368	ALA	0	-0.002	-0.005	29.005	0.002	0.002	0.000	0.000	0.000	0.000
281	B	369	VAL	0	0.017	0.004	30.802	0.001	0.001	0.000	0.000	0.000	0.000
282	B	370	ALA	0	0.004	0.000	33.394	0.001	0.001	0.000	0.000	0.000	0.000
283	B	371	GLY	0	0.031	0.001	33.764	0.002	0.002	0.000	0.000	0.000	0.000
284	B	372	ALA	0	-0.011	-0.010	35.034	0.001	0.001	0.000	0.000	0.000	0.000
285	B	373	LEU	0	-0.036	-0.025	36.722	0.000	0.000	0.000	0.000	0.000	0.000
286	B	374	LYS	1	0.896	0.943	37.251	-0.009	-0.009	0.000	0.000	0.000	0.000
287	B	375	LEU	0	0.002	0.026	37.510	0.001	0.001	0.000	0.000	0.000	0.000
288	B	376	GLY	0	0.030	-0.007	40.351	0.000	0.000	0.000	0.000	0.000	0.000
289	B	377	VAL	0	-0.053	-0.018	42.732	0.000	0.000	0.000	0.000	0.000	0.000
290	B	378	GLU	-1	-0.993	-0.989	42.326	0.002	0.002	0.000	0.000	0.000	0.000
291	B	379	LEU	0	-0.035	-0.032	41.816	0.000	0.000	0.000	0.000	0.000	0.000
292	B	380	GLY	0	0.038	0.036	45.655	0.000	0.000	0.000	0.000	0.000	0.000
293	B	381	ARG	1	0.965	0.964	47.309	0.014	0.014	0.000	0.000	0.000	0.000
294	B	382	GLY	0	-0.049	-0.033	48.954	0.001	0.001	0.000	0.000	0.000	0.000
295	B	383	ALA	0	0.043	0.039	44.030	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	384	VAL	0	-0.070	-0.036	40.808	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	385	ILE	0	0.031	0.021	36.928	0.001	0.001	0.000	0.000	0.000	0.000
298	B	386	VAL	0	-0.024	-0.019	33.277	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	387	VAL	0	0.018	-0.008	31.280	0.004	0.004	0.000	0.000	0.000	0.000
300	B	388	ASN	0	-0.067	-0.043	25.385	-0.012	-0.012	0.000	0.000	0.000	0.000
301	B	389	LEU	0	-0.033	-0.011	28.439	0.008	0.008	0.000	0.000	0.000	0.000
302	B	390	SER	0	0.007	0.020	23.271	-0.008	-0.008	0.000	0.000	0.000	0.000
303	B	391	GLY	0	0.037	0.010	21.638	0.011	0.011	0.000	0.000	0.000	0.000
304	B	392	ARG	1	0.893	0.933	19.473	0.200	0.200	0.000	0.000	0.000	0.000
305	B	393	GLY	0	0.048	0.033	23.614	0.010	0.010	0.000	0.000	0.000	0.000
306	B	394	ASP	-1	-0.943	-0.963	24.145	-0.122	-0.122	0.000	0.000	0.000	0.000
307	B	395	LYS	1	0.833	0.881	19.802	0.059	0.059	0.000	0.000	0.000	0.000
308	B	396	ASP	-1	-0.686	-0.819	23.591	-0.027	-0.027	0.000	0.000	0.000	0.000
309	B	397	VAL	0	0.012	0.017	26.008	0.007	0.007	0.000	0.000	0.000	0.000
310	B	398	GLU	-1	-0.938	-0.969	26.186	-0.034	-0.034	0.000	0.000	0.000	0.000
311	B	399	THR	0	0.026	-0.004	25.527	0.005	0.005	0.000	0.000	0.000	0.000
312	B	400	ALA	0	0.004	-0.009	28.536	0.005	0.005	0.000	0.000	0.000	0.000
313	B	401	ALA	0	-0.042	-0.031	31.253	0.003	0.003	0.000	0.000	0.000	0.000
314	B	402	LYS	1	0.884	0.939	29.922	-0.012	-0.012	0.000	0.000	0.000	0.000
315	B	403	TRP	0	0.004	0.029	32.121	0.003	0.003	0.000	0.000	0.000	0.000
316	B	404	PHE	0	-0.051	-0.024	34.110	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:29:TYR)