FMO DATABASE

FMODB ID: 4J95N

Calculation Name: 3BHS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BHS

Chain ID: A

ChEMBL ID:

UniProt ID: Q82X47

Base Structure: X-ray

Registration Date: 2023-09-21

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	379
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5808246.016141
FMO2-HF: Nuclear repulsion	5670244.379338
FMO2-HF: Total energy	-138001.636803
FMO2-MP2: Total energy	-138408.372013

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:8:ILE)

Summations of interaction energy for fragment #1(A:8:ILE)

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.
-2.705	0.654	0.031	-1.233	-2.157	0.007

Interaction energy analysis for fragmet #1(A:8:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	10	GLU	-1	-0.852	-0.945	3.785	0.965	3.815	0.024	-1.142	-1.732	0.007
4	A	11	ALA	0	0.008	0.005	4.944	-0.683	-0.536	-0.001	-0.010	-0.135	0.000
5	A	12	ARG	1	0.807	0.887	5.994	-0.858	-0.858	0.000	0.000	0.000	0.000
6	A	13	LEU	0	0.062	0.045	3.644	-0.789	-0.427	0.008	-0.081	-0.290	0.000
7	A	14	VAL	0	0.006	0.005	6.277	-0.756	-0.756	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.040	-0.022	9.388	-0.294	-0.294	0.000	0.000	0.000	0.000
9	A	16	GLN	0	0.025	0.011	7.858	0.013	0.013	0.000	0.000	0.000	0.000
10	A	17	TYR	0	0.030	0.013	10.142	-0.182	-0.182	0.000	0.000	0.000	0.000
11	A	18	ASN	0	-0.016	-0.015	11.862	-0.210	-0.210	0.000	0.000	0.000	0.000
12	A	19	TYR	0	0.004	0.016	12.761	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	20	SER	0	-0.010	-0.022	13.965	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	21	ILE	0	0.007	0.018	15.873	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	22	ASN	0	-0.029	-0.042	18.219	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	23	ILE	0	-0.005	-0.006	17.240	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.025	0.020	20.004	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.029	-0.009	21.797	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	26	MET	0	-0.051	-0.014	23.838	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.027	0.003	22.483	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	28	LEU	0	0.037	0.011	25.266	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	29	VAL	0	-0.001	-0.001	27.778	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	30	GLY	0	-0.006	-0.004	28.358	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.012	-0.012	27.068	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.027	0.018	30.817	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.015	-0.030	32.809	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.034	0.010	33.543	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	35	MET	0	0.009	-0.015	33.240	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.057	-0.002	37.125	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	37	PHE	0	-0.004	-0.007	39.248	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	38	VAL	0	-0.006	0.029	41.731	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	39	ARG	1	0.751	0.852	43.881	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.755	0.847	46.271	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	41	TYR	0	0.048	0.052	40.780	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.081	0.046	40.449	0.002	0.002	0.000	0.000	0.000	0.000
36	A	43	PHE	0	-0.019	-0.008	39.215	0.004	0.004	0.000	0.000	0.000	0.000
37	A	44	SER	0	0.009	-0.025	38.926	0.002	0.002	0.000	0.000	0.000	0.000
38	A	45	ALA	0	-0.008	0.005	37.463	0.002	0.002	0.000	0.000	0.000	0.000
39	A	46	THR	0	-0.023	-0.019	34.674	0.004	0.004	0.000	0.000	0.000	0.000
40	A	47	THR	0	-0.001	-0.001	33.887	0.004	0.004	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.017	0.000	34.289	0.001	0.001	0.000	0.000	0.000	0.000
42	A	49	THR	0	-0.005	-0.015	30.160	0.002	0.002	0.000	0.000	0.000	0.000
43	A	50	TYR	0	-0.008	-0.008	28.403	0.003	0.003	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.022	-0.007	29.717	0.001	0.001	0.000	0.000	0.000	0.000
45	A	52	VAL	0	-0.008	0.006	28.789	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.008	0.004	24.517	0.001	0.001	0.000	0.000	0.000	0.000
47	A	54	ALA	0	-0.007	-0.008	25.605	0.002	0.002	0.000	0.000	0.000	0.000
48	A	55	THR	0	-0.059	-0.022	27.085	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.005	-0.020	26.210	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.004	0.005	20.203	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	58	PRO	0	0.012	-0.003	21.798	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.010	0.019	23.231	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	60	TYR	0	0.011	-0.040	18.695	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	61	ILE	0	0.025	0.012	17.724	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.026	-0.008	19.813	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.001	-0.010	22.444	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	64	ARG	1	0.899	0.947	17.428	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.013	0.005	18.100	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	66	ASN	0	-0.117	-0.064	19.142	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	67	GLY	0	-0.007	0.000	20.506	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	68	ILE	0	-0.033	-0.007	21.353	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	69	PHE	0	-0.046	-0.030	23.061	0.006	0.006	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.126	0.051	20.679	0.010	0.010	0.000	0.000	0.000	0.000
64	A	71	HIS	0	-0.029	-0.001	15.983	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.034	0.016	16.917	0.016	0.016	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.037	-0.007	13.118	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	74	THR	0	0.007	0.001	10.693	0.018	0.018	0.000	0.000	0.000	0.000
68	A	75	PRO	0	0.057	0.021	13.161	0.033	0.033	0.000	0.000	0.000	0.000
69	A	76	HIS	0	-0.028	0.003	11.860	0.056	0.056	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.025	-0.038	9.191	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.035	0.010	8.983	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	79	ASP	-1	-0.852	-0.927	8.389	0.277	0.277	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.016	0.001	11.301	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	81	VAL	0	-0.038	-0.018	13.761	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	82	ILE	0	0.029	0.022	12.804	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	83	TYR	0	0.018	0.002	13.187	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.004	0.002	17.493	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.870	-0.968	17.676	0.245	0.245	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.001	0.001	17.574	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.039	0.029	21.842	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	88	VAL	0	-0.020	0.003	23.483	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	89	ALA	0	0.006	0.002	24.406	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	90	THR	0	-0.077	-0.035	26.062	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.029	0.005	28.105	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.031	-0.014	27.533	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.033	-0.002	28.876	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.013	0.005	32.264	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	95	MET	0	-0.030	-0.017	33.714	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.051	0.017	34.942	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	97	ALA	0	-0.051	-0.007	36.733	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	98	VAL	0	-0.004	-0.003	38.261	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.018	0.032	37.718	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	100	GLY	0	0.026	0.015	40.339	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	101	ARG	1	0.782	0.854	43.112	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	102	LEU	0	-0.008	0.009	38.768	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.916	0.965	42.626	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.046	0.022	38.364	0.001	0.001	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.015	-0.021	38.312	0.002	0.002	0.000	0.000	0.000	0.000
99	A	106	GLN	0	-0.030	-0.037	37.796	0.002	0.002	0.000	0.000	0.000	0.000
100	A	107	TYR	0	0.072	0.020	34.993	0.001	0.001	0.000	0.000	0.000	0.000
101	A	108	ALA	0	0.031	0.018	33.147	0.003	0.003	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.014	-0.014	33.338	0.000	0.000	0.000	0.000	0.000	0.000
103	A	110	LEU	0	0.000	0.003	33.789	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	111	ALA	0	-0.004	-0.003	29.637	0.000	0.000	0.000	0.000	0.000	0.000
105	A	112	LEU	0	-0.031	-0.028	30.280	0.000	0.000	0.000	0.000	0.000	0.000
106	A	113	PHE	0	-0.008	-0.001	31.468	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	114	ILE	0	-0.006	0.005	29.430	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.003	0.009	25.469	0.000	0.000	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.004	-0.005	27.243	0.000	0.000	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.013	0.005	28.830	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	118	TYR	0	-0.002	0.002	21.880	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.005	0.013	22.445	0.001	0.001	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.031	-0.002	25.454	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	121	ASN	0	0.042	-0.006	27.730	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.811	-0.872	20.534	0.071	0.071	0.000	0.000	0.000	0.000
116	A	123	TRP	0	0.004	0.002	22.898	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.033	-0.028	24.581	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.023	-0.002	27.107	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.040	-0.015	22.064	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.869	-0.931	20.484	0.017	0.017	0.000	0.000	0.000	0.000
121	A	128	ASN	0	-0.038	-0.010	22.671	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	129	ALA	0	0.018	0.017	25.870	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	130	SER	0	-0.080	-0.043	27.022	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	131	GLY	0	-0.023	-0.003	28.928	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	132	LEU	0	-0.065	-0.038	30.308	0.000	0.000	0.000	0.000	0.000	0.000
126	A	133	THR	0	-0.064	-0.053	27.274	0.001	0.001	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.914	-0.958	26.182	0.000	0.000	0.000	0.000	0.000	0.000
128	A	135	GLY	0	-0.012	-0.016	25.860	0.001	0.001	0.000	0.000	0.000	0.000
129	A	136	PHE	0	-0.063	-0.019	25.577	0.005	0.005	0.000	0.000	0.000	0.000
130	A	137	GLN	0	-0.009	-0.007	23.296	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.777	-0.913	24.072	0.078	0.078	0.000	0.000	0.000	0.000
132	A	139	SER	0	-0.050	-0.053	20.845	0.001	0.001	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.019	0.024	20.444	0.013	0.013	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.024	0.023	22.502	0.001	0.001	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.060	-0.023	25.036	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	143	ILE	0	-0.008	-0.002	28.124	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	144	ALA	0	0.024	0.006	25.093	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	145	ILE	0	0.005	0.006	22.538	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	146	HIS	0	0.025	0.013	26.532	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.017	0.002	30.069	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	148	PHE	0	0.048	0.028	29.712	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.054	0.017	30.852	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	150	ALA	0	-0.039	-0.021	32.001	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.042	-0.040	35.174	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	152	PHE	0	0.056	0.041	33.954	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.027	0.000	35.839	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	154	LEU	0	-0.043	-0.020	37.331	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.014	0.010	39.528	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	156	VAL	0	0.020	0.012	37.494	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	157	SER	0	-0.048	-0.059	40.708	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	158	ILE	0	-0.020	-0.013	43.044	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	159	ALA	0	-0.020	0.025	43.436	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	160	LEU	0	-0.054	-0.040	41.936	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	161	THR	0	-0.034	0.000	45.633	0.000	0.000	0.000	0.000	0.000	0.000
155	A	162	THR	0	-0.043	-0.023	47.747	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.012	-0.029	51.465	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	ALA	0	0.020	0.011	53.749	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	GLN	0	0.035	0.000	47.115	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.916	0.963	50.339	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.024	0.008	51.987	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	GLN	0	-0.042	-0.014	51.310	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.039	0.026	51.249	0.001	0.001	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.009	-0.005	45.382	0.001	0.001	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.863	-0.917	48.457	0.036	0.036	0.000	0.000	0.000	0.000
165	A	172	SER	0	-0.030	-0.028	45.530	0.001	0.001	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.810	-0.913	46.764	0.045	0.045	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.038	0.011	46.560	0.002	0.002	0.000	0.000	0.000	0.000
168	A	175	THR	0	-0.058	-0.026	44.292	0.003	0.003	0.000	0.000	0.000	0.000
169	A	176	SER	0	-0.003	-0.006	42.855	0.003	0.003	0.000	0.000	0.000	0.000
170	A	177	ASP	-1	-0.759	-0.893	41.643	0.058	0.058	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.805	0.886	41.329	-0.053	-0.053	0.000	0.000	0.000	0.000
172	A	179	PHE	0	0.000	-0.003	37.973	0.004	0.004	0.000	0.000	0.000	0.000
173	A	180	SER	0	0.003	0.004	37.102	0.005	0.005	0.000	0.000	0.000	0.000
174	A	181	MET	0	-0.016	-0.016	36.701	0.004	0.004	0.000	0.000	0.000	0.000
175	A	182	LEU	0	-0.009	0.014	33.269	0.005	0.005	0.000	0.000	0.000	0.000
176	A	183	GLY	0	0.007	-0.001	32.408	0.008	0.008	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.036	-0.054	31.765	0.008	0.008	0.000	0.000	0.000	0.000
178	A	185	MET	0	0.006	-0.015	31.961	0.006	0.006	0.000	0.000	0.000	0.000
179	A	186	VAL	0	0.003	0.010	27.435	0.009	0.009	0.000	0.000	0.000	0.000
180	A	187	LEU	0	0.003	0.001	27.379	0.014	0.014	0.000	0.000	0.000	0.000
181	A	188	TRP	0	-0.011	-0.019	27.363	0.012	0.012	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.082	-0.036	25.454	0.007	0.007	0.000	0.000	0.000	0.000
183	A	190	PHE	0	0.021	0.007	22.351	0.014	0.014	0.000	0.000	0.000	0.000
184	A	191	TRP	0	0.012	0.008	22.541	0.017	0.017	0.000	0.000	0.000	0.000
185	A	192	PRO	0	-0.011	-0.016	22.272	0.006	0.006	0.000	0.000	0.000	0.000
186	A	193	SER	0	0.005	0.014	18.280	0.028	0.028	0.000	0.000	0.000	0.000
187	A	194	PHE	0	0.019	0.009	18.352	0.019	0.019	0.000	0.000	0.000	0.000
188	A	195	ALA	0	-0.036	-0.022	20.071	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.003	-0.004	16.152	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	197	ALA	0	-0.003	0.007	14.981	0.029	0.029	0.000	0.000	0.000	0.000
191	A	198	ILE	0	-0.016	-0.004	13.597	0.057	0.057	0.000	0.000	0.000	0.000
192	A	199	VAL	0	-0.014	0.011	14.851	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	200	PRO	0	-0.011	-0.005	12.313	0.058	0.058	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.028	-0.001	10.408	0.015	0.015	0.000	0.000	0.000	0.000
195	A	202	GLU	-1	-0.835	-0.918	11.215	0.214	0.214	0.000	0.000	0.000	0.000
196	A	203	GLN	0	0.079	0.048	14.676	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	204	MET	0	0.011	0.040	15.494	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	205	PRO	0	0.036	0.002	17.184	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	206	GLN	0	-0.028	-0.008	20.303	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	207	THR	0	0.039	0.004	19.721	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	208	ILE	0	-0.036	-0.011	19.661	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	209	VAL	0	0.005	0.007	22.500	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	210	ASN	0	-0.034	-0.042	25.125	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	211	THR	0	-0.013	-0.021	23.979	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	212	LEU	0	0.019	0.016	25.849	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	213	LEU	0	-0.015	-0.003	28.320	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	214	ALA	0	0.030	0.018	29.873	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	215	LEU	0	-0.003	0.012	28.013	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.029	-0.018	31.920	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	217	GLY	0	0.021	0.009	34.318	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	218	ALA	0	0.023	0.014	34.872	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	219	THR	0	-0.025	0.001	35.002	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.013	-0.007	37.608	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	221	ALA	0	0.005	0.012	39.867	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	222	THR	0	-0.012	-0.037	38.892	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	223	TYR	0	-0.006	-0.005	41.537	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	224	PHE	0	-0.023	-0.021	43.667	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	225	LEU	0	0.013	0.011	43.508	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	226	SER	0	0.006	-0.015	44.993	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	227	ALA	0	-0.009	-0.013	46.937	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.047	-0.004	49.371	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	229	PHE	0	-0.008	-0.022	46.929	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	HIS	0	-0.053	0.002	48.065	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.894	0.940	52.684	-0.031	-0.031	0.000	0.000	0.000	0.000
225	A	232	GLY	0	0.016	0.006	53.356	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	233	LYS	1	0.899	0.948	51.904	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	234	ALA	0	0.036	0.021	46.277	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	SER	0	0.014	0.017	46.335	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	236	ILE	0	0.009	-0.012	42.685	0.002	0.002	0.000	0.000	0.000	0.000
230	A	237	VAL	0	0.091	0.044	42.188	0.003	0.003	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.789	-0.862	41.169	0.052	0.052	0.000	0.000	0.000	0.000
232	A	239	MET	0	-0.040	-0.031	39.213	0.002	0.002	0.000	0.000	0.000	0.000
233	A	240	ALA	0	0.022	0.017	37.975	0.004	0.004	0.000	0.000	0.000	0.000
234	A	241	ASN	0	-0.033	0.011	36.277	0.008	0.008	0.000	0.000	0.000	0.000
235	A	242	ALA	0	0.046	0.022	35.963	0.004	0.004	0.000	0.000	0.000	0.000
236	A	243	ALA	0	0.025	0.011	35.677	0.001	0.001	0.000	0.000	0.000	0.000
237	A	244	LEU	0	-0.022	-0.012	30.789	0.005	0.005	0.000	0.000	0.000	0.000
238	A	245	ALA	0	0.002	0.000	31.812	0.005	0.005	0.000	0.000	0.000	0.000
239	A	246	GLY	0	-0.020	-0.011	32.672	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	247	GLY	0	0.028	0.014	28.563	0.003	0.003	0.000	0.000	0.000	0.000
241	A	248	VAL	0	-0.057	-0.026	28.242	0.003	0.003	0.000	0.000	0.000	0.000
242	A	249	ALA	0	-0.005	0.006	29.586	0.000	0.000	0.000	0.000	0.000	0.000
243	A	250	ILE	0	-0.044	-0.010	26.628	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	251	GLY	0	0.032	0.004	25.503	0.005	0.005	0.000	0.000	0.000	0.000
245	A	252	SER	0	-0.002	-0.020	24.617	0.006	0.006	0.000	0.000	0.000	0.000
246	A	253	VAL	0	0.048	0.020	25.273	0.000	0.000	0.000	0.000	0.000	0.000
247	A	254	CYS	0	-0.027	0.006	22.912	0.005	0.005	0.000	0.000	0.000	0.000
248	A	255	ASN	0	0.030	0.032	19.659	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	256	ILE	0	-0.018	0.000	22.231	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	257	VAL	0	-0.015	0.016	24.922	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.036	0.021	27.226	0.007	0.007	0.000	0.000	0.000	0.000
252	A	259	PRO	0	0.067	0.023	29.278	0.000	0.000	0.000	0.000	0.000	0.000
253	A	260	VAL	0	0.015	-0.002	30.683	0.000	0.000	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.018	0.008	32.981	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	262	ALA	0	0.054	0.029	29.270	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	263	PHE	0	-0.022	-0.006	31.251	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	264	VAL	0	0.010	-0.011	34.120	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	265	ILE	0	0.039	0.024	31.266	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	266	GLY	0	0.039	0.013	33.912	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	267	LEU	0	-0.100	-0.033	34.606	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	268	LEU	0	-0.016	-0.010	37.326	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	269	GLY	0	0.041	0.024	35.620	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	270	GLY	0	0.004	-0.006	36.672	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	271	ALA	0	-0.018	-0.015	38.553	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	272	ILE	0	-0.020	-0.008	38.519	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	273	SER	0	0.013	-0.001	38.045	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	274	VAL	0	-0.007	-0.010	40.166	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	275	VAL	0	-0.011	-0.005	43.246	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	276	GLY	0	0.018	0.000	42.842	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	277	PHE	0	0.029	0.010	39.553	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	278	VAL	0	-0.048	-0.010	44.784	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	279	PHE	0	-0.033	-0.024	47.735	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	280	ILE	0	-0.029	-0.015	44.311	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	281	GLN	0	0.045	0.016	43.909	0.000	0.000	0.000	0.000	0.000	0.000
275	A	282	PRO	0	0.076	0.042	46.493	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	283	MET	0	-0.045	-0.013	49.725	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	284	LEU	0	0.012	-0.009	44.914	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	285	GLU	-1	-0.898	-0.937	48.831	0.034	0.034	0.000	0.000	0.000	0.000
279	A	286	SER	0	-0.090	-0.050	50.289	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.890	0.930	53.155	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	288	ALA	0	-0.010	0.004	49.629	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.880	0.954	50.718	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	290	THR	0	-0.025	-0.010	45.216	0.000	0.000	0.000	0.000	0.000	0.000
284	A	291	ILE	0	0.042	0.020	45.436	0.001	0.001	0.000	0.000	0.000	0.000
285	A	292	ASP	-1	-0.757	-0.844	40.295	0.051	0.051	0.000	0.000	0.000	0.000
286	A	293	THR	0	-0.044	-0.058	41.148	0.000	0.000	0.000	0.000	0.000	0.000
287	A	294	CYS	0	-0.021	0.019	38.135	0.001	0.001	0.000	0.000	0.000	0.000
288	A	295	GLY	0	0.010	0.028	39.127	0.003	0.003	0.000	0.000	0.000	0.000
289	A	296	VAL	0	-0.029	-0.026	35.589	0.003	0.003	0.000	0.000	0.000	0.000
290	A	297	HIS	0	0.038	0.014	36.645	0.002	0.002	0.000	0.000	0.000	0.000
291	A	298	ASN	0	-0.009	0.009	38.797	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	299	LEU	0	-0.025	0.015	33.153	0.001	0.001	0.000	0.000	0.000	0.000
293	A	300	HIS	1	0.836	0.901	30.519	-0.082	-0.082	0.000	0.000	0.000	0.000
294	A	301	GLY	0	0.048	0.019	33.672	0.000	0.000	0.000	0.000	0.000	0.000
295	A	302	LEU	0	-0.012	-0.004	35.751	0.000	0.000	0.000	0.000	0.000	0.000
296	A	303	PRO	0	0.010	0.001	34.182	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	304	GLY	0	0.062	0.032	31.762	0.003	0.003	0.000	0.000	0.000	0.000
298	A	305	LEU	0	-0.010	-0.017	32.443	0.000	0.000	0.000	0.000	0.000	0.000
299	A	306	LEU	0	-0.041	-0.001	34.771	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.064	0.034	30.941	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	308	GLY	0	0.047	0.061	30.537	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	309	PHE	0	-0.006	-0.027	31.567	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	310	SER	0	-0.088	-0.087	31.787	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	311	ALA	0	0.065	0.019	29.423	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	312	ILE	0	-0.037	-0.008	30.996	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	313	LEU	0	-0.067	-0.027	33.849	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	314	ILE	0	-0.052	-0.016	29.648	0.000	0.000	0.000	0.000	0.000	0.000
308	A	315	VAL	0	0.007	0.004	27.649	0.000	0.000	0.000	0.000	0.000	0.000
309	A	316	PRO	0	-0.020	-0.005	30.394	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	317	GLY	0	0.024	-0.007	31.656	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	318	ILE	0	0.047	0.039	28.754	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	319	ALA	0	-0.015	0.009	32.005	0.001	0.001	0.000	0.000	0.000	0.000
313	A	320	VAL	0	0.043	0.009	35.218	0.002	0.002	0.000	0.000	0.000	0.000
314	A	321	ALA	0	0.075	0.076	30.393	0.000	0.000	0.000	0.000	0.000	0.000
315	A	322	GLN	0	-0.006	-0.021	28.892	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	323	LEU	0	-0.034	-0.035	32.062	0.002	0.002	0.000	0.000	0.000	0.000
317	A	324	THR	0	-0.020	-0.014	33.641	0.000	0.000	0.000	0.000	0.000	0.000
318	A	325	GLY	0	0.075	0.029	30.730	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.046	-0.001	31.667	0.002	0.002	0.000	0.000	0.000	0.000
320	A	327	GLY	0	-0.011	-0.007	33.472	0.001	0.001	0.000	0.000	0.000	0.000
321	A	328	ILE	0	-0.001	-0.002	31.816	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	329	THR	0	0.009	-0.001	30.505	0.001	0.001	0.000	0.000	0.000	0.000
323	A	330	LEU	0	-0.040	-0.017	32.648	0.001	0.001	0.000	0.000	0.000	0.000
324	A	331	ALA	0	-0.006	0.010	36.123	0.000	0.000	0.000	0.000	0.000	0.000
325	A	332	LEU	0	0.008	-0.007	31.460	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	333	ALA	0	-0.007	0.005	33.875	0.000	0.000	0.000	0.000	0.000	0.000
327	A	334	LEU	0	-0.030	-0.021	35.202	0.000	0.000	0.000	0.000	0.000	0.000
328	A	335	ILE	0	-0.004	0.007	38.425	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	336	GLY	0	0.028	0.014	35.950	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	337	GLY	0	0.048	0.018	37.024	0.000	0.000	0.000	0.000	0.000	0.000
331	A	338	VAL	0	-0.031	-0.023	38.211	0.000	0.000	0.000	0.000	0.000	0.000
332	A	339	ILE	0	-0.035	-0.014	39.190	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	340	ALA	0	0.023	0.009	36.906	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	341	GLY	0	0.013	-0.005	38.997	0.000	0.000	0.000	0.000	0.000	0.000
335	A	342	ALA	0	-0.025	-0.012	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.009	-0.010	39.494	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	344	ILE	0	0.045	0.031	37.804	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	345	LYS	1	0.927	0.994	42.063	-0.024	-0.024	0.000	0.000	0.000	0.000
339	A	346	LEU	0	-0.041	-0.015	45.150	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	347	THR	0	-0.060	-0.033	42.333	0.000	0.000	0.000	0.000	0.000	0.000
341	A	348	GLY	0	-0.016	-0.014	45.516	0.000	0.000	0.000	0.000	0.000	0.000
342	A	349	THR	0	0.003	0.001	46.592	0.001	0.001	0.000	0.000	0.000	0.000
343	A	350	THR	0	0.025	0.026	46.201	0.000	0.000	0.000	0.000	0.000	0.000
344	A	351	LYS	1	0.931	0.962	48.655	-0.026	-0.026	0.000	0.000	0.000	0.000
345	A	352	GLN	0	-0.012	-0.008	50.529	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	353	ALA	0	0.006	0.006	47.643	0.001	0.001	0.000	0.000	0.000	0.000
347	A	354	TYR	0	-0.012	-0.014	44.838	0.000	0.000	0.000	0.000	0.000	0.000
348	A	355	GLU	-1	-0.722	-0.767	46.697	0.037	0.037	0.000	0.000	0.000	0.000
349	A	356	ASP	-1	-0.720	-0.850	43.524	0.048	0.048	0.000	0.000	0.000	0.000
350	A	357	SER	0	-0.073	-0.077	46.184	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	358	HIS	0	-0.082	-0.047	48.531	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	359	GLU	-1	-0.904	-0.961	43.526	0.037	0.037	0.000	0.000	0.000	0.000
353	A	360	PHE	0	-0.055	-0.014	39.845	0.001	0.001	0.000	0.000	0.000	0.000
354	A	361	ILE	0	-0.017	-0.009	45.464	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	362	HIS	0	-0.031	-0.024	47.156	0.001	0.001	0.000	0.000	0.000	0.000
356	A	363	LEU	0	0.027	0.021	46.183	0.001	0.001	0.000	0.000	0.000	0.000
357	A	364	ALA	0	-0.011	0.005	50.337	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	365	GLY	0	0.073	0.039	52.769	0.001	0.001	0.000	0.000	0.000	0.000
359	A	366	PRO	0	0.006	-0.003	53.230	0.000	0.000	0.000	0.000	0.000	0.000
360	A	367	GLU	-1	-0.932	-0.981	55.056	0.027	0.027	0.000	0.000	0.000	0.000
361	A	368	ASP	-1	-0.926	-0.971	56.853	0.027	0.027	0.000	0.000	0.000	0.000
362	A	369	GLU	-1	-0.832	-0.897	53.224	0.035	0.035	0.000	0.000	0.000	0.000
363	A	370	HIS	1	0.847	0.913	57.839	-0.028	-0.028	0.000	0.000	0.000	0.000
364	A	371	LYS	1	0.983	0.999	61.037	-0.027	-0.027	0.000	0.000	0.000	0.000
365	A	372	ALA	0	0.033	-0.004	62.430	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	373	GLU	-1	-0.866	-0.917	62.541	0.026	0.026	0.000	0.000	0.000	0.000
367	A	374	ARG	1	0.948	0.959	65.279	-0.022	-0.022	0.000	0.000	0.000	0.000
368	A	375	LEU	0	0.041	0.030	65.517	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	376	VAL	0	0.018	0.026	68.280	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	377	LEU	0	-0.051	-0.027	69.503	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	378	GLU	-1	-0.954	-0.970	71.582	0.019	0.019	0.000	0.000	0.000	0.000
372	A	379	ALA	0	0.065	0.035	73.026	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	380	LYS	1	0.912	0.933	72.720	-0.020	-0.020	0.000	0.000	0.000	0.000
374	A	381	THR	0	-0.036	-0.005	75.766	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	382	GLU	-1	-0.933	-0.962	76.914	0.016	0.016	0.000	0.000	0.000	0.000
376	A	383	ILE	0	-0.039	-0.032	77.549	0.000	0.000	0.000	0.000	0.000	0.000
377	A	384	GLN	0	-0.048	-0.026	80.497	0.000	0.000	0.000	0.000	0.000	0.000
378	A	385	GLY	0	-0.009	0.010	81.947	0.000	0.000	0.000	0.000	0.000	0.000
379	A	386	LEU	0	-0.103	-0.035	83.673	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ILE)