FMO DATABASE

FMODB ID: JL979

Calculation Name: 3CAI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CAI

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQ67

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	396
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6187828.699404
FMO2-HF: Nuclear repulsion	6042836.562808
FMO2-HF: Total energy	-144992.136596
FMO2-MP2: Total energy	-145419.897387

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:3:TYR)

Summations of interaction energy for fragment #1(A:3: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.
-41.754	-29.287	28.467	-12.343	-28.587	-0.036

Interaction energy analysis for fragmet #1(A:3:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.029

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	5	VAL	0	-0.003	-0.011	2.393	-1.475	2.189	1.190	-1.424	-3.429	0.004
4	A	6	ALA	0	-0.009	-0.001	3.293	0.345	0.126	0.087	0.501	-0.368	0.001
5	A	7	ARG	1	0.806	0.888	4.726	-0.813	-0.638	-0.001	-0.011	-0.162	0.000
6	A	8	VAL	0	-0.020	-0.014	2.591	-2.813	-0.904	1.378	-0.926	-2.362	0.010
7	A	9	ARG	1	0.821	0.866	5.352	0.793	0.917	-0.001	-0.003	-0.119	0.000
8	A	10	GLY	0	0.012	0.021	7.230	0.097	0.097	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.059	-0.023	7.005	0.041	0.041	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.011	-0.007	7.286	0.235	0.235	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.008	-0.003	11.014	-0.080	-0.080	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.001	0.012	14.179	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.006	0.008	8.432	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.031	-0.018	12.645	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.896	-0.944	14.655	-0.139	-0.139	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.028	-0.015	16.571	0.026	0.026	0.000	0.000	0.000	0.000
17	A	19	TRP	0	-0.057	-0.015	16.514	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.028	-0.010	12.921	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	21	HIS	0	-0.044	-0.040	11.294	0.044	0.044	0.000	0.000	0.000	0.000
20	A	22	PHE	0	-0.040	-0.028	11.012	-0.095	-0.095	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.790	-0.897	13.409	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.025	0.007	10.678	0.033	0.033	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.012	0.000	12.653	0.043	0.043	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.018	0.002	15.688	0.010	0.010	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.017	-0.004	14.964	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.067	-0.003	8.680	0.045	0.045	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.000	-0.003	10.349	0.018	0.018	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.003	-0.007	11.160	0.095	0.095	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.039	-0.004	9.707	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.858	-0.934	11.947	0.049	0.049	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.021	0.003	12.707	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.009	0.017	13.307	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.054	0.033	15.992	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.021	0.015	18.226	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.040	-0.035	18.121	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.002	0.013	19.883	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.034	-0.012	22.200	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.086	-0.052	23.437	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.004	-0.002	24.264	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.011	0.017	26.030	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.930	0.978	27.869	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.875	0.928	29.103	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.034	-0.020	28.362	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.021	0.014	30.969	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.003	-0.011	33.694	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.020	0.009	35.286	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.041	0.017	32.601	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.024	0.002	35.240	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.028	0.009	38.953	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.001	-0.010	39.600	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	HIS	0	0.028	0.043	37.399	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.033	-0.003	35.369	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.001	-0.017	33.478	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.032	0.036	33.194	0.004	0.004	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.989	0.990	32.422	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.919	0.960	26.238	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	59	SER	0	0.034	0.010	28.860	0.005	0.005	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.011	-0.002	29.361	0.005	0.005	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.004	0.002	27.684	0.003	0.003	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.017	0.012	23.508	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.023	-0.004	24.508	0.009	0.009	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.919	-0.964	25.763	0.058	0.058	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.045	0.022	22.005	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.011	-0.015	20.987	0.013	0.013	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.789	0.852	21.203	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.898	-0.948	21.438	0.066	0.066	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.026	-0.005	17.029	0.003	0.003	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.027	-0.004	17.259	0.018	0.018	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.033	-0.011	18.831	0.007	0.007	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.769	-0.870	16.376	0.074	0.074	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.053	-0.013	12.506	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.009	-0.008	15.649	0.012	0.012	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.017	-0.006	18.346	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.003	-0.006	19.986	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.837	-0.924	23.180	0.045	0.045	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.064	0.024	24.412	0.006	0.006	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.004	-0.006	25.575	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.013	-0.018	27.392	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.044	-0.007	23.051	0.005	0.005	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.031	-0.007	25.910	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.016	-0.016	22.957	0.011	0.011	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.041	0.001	25.548	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.001	0.001	25.377	0.009	0.009	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.759	-0.864	23.448	0.117	0.117	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.816	0.879	21.918	-0.132	-0.132	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.009	-0.009	24.697	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.048	-0.023	27.341	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.020	-0.002	25.529	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.066	0.021	26.049	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.056	-0.033	29.920	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.012	0.003	32.418	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.015	0.004	30.225	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.006	0.017	33.576	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.967	-0.996	35.559	0.043	0.043	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.029	0.001	36.453	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.030	-0.029	36.088	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.013	-0.007	38.637	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.018	0.010	42.055	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.870	0.933	38.382	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.005	0.000	39.561	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.024	-0.005	41.397	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.005	0.000	45.194	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.027	-0.009	47.953	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.059	-0.030	42.954	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.810	-0.871	41.151	0.038	0.038	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.013	0.002	36.324	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.016	-0.005	33.816	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.014	0.015	32.360	0.003	0.003	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.022	-0.023	27.579	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.838	0.908	29.825	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.025	0.014	23.991	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.857	-0.895	24.927	0.111	0.111	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.786	-0.874	22.813	0.099	0.099	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.696	-0.827	25.315	0.054	0.054	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.040	-0.024	25.590	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.032	-0.025	26.459	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.016	0.016	28.467	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.012	0.003	31.451	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.039	-0.018	31.347	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	122	TRP	0	0.043	0.013	30.531	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.008	0.005	35.413	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.896	0.947	33.641	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.024	-0.014	38.330	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.031	0.011	39.730	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	HIS	0	-0.030	-0.007	41.116	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.873	0.961	39.502	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.028	-0.014	41.895	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.020	0.004	44.969	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.064	0.000	42.111	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.905	0.951	42.375	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.041	0.011	37.603	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.756	0.861	38.825	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	135	TRP	0	0.044	0.006	32.283	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.015	0.026	31.792	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.825	-0.915	32.397	0.052	0.052	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.002	-0.002	28.098	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.831	-0.896	30.443	0.054	0.054	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.036	-0.032	30.382	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.884	-0.917	30.986	0.049	0.049	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.033	-0.050	27.029	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.003	0.008	25.820	0.007	0.007	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.878	-0.933	23.926	0.122	0.122	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.004	-0.005	26.916	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.002	0.007	28.754	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	THR	0	0.014	-0.005	28.792	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	TRP	0	0.036	0.002	31.307	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	GLN	0	-0.001	0.011	31.915	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	150	TRP	0	0.042	-0.006	29.706	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.919	-0.953	35.406	0.043	0.043	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.030	0.001	38.523	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.067	-0.030	35.294	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.030	-0.001	34.519	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	SER	0	0.005	-0.024	39.018	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	156	LYS	1	1.021	0.999	41.930	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.059	-0.034	44.285	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.009	0.020	37.506	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.884	0.947	39.486	-0.037	-0.037	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.000	0.008	35.271	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.034	0.014	31.296	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.026	0.016	29.797	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.004	-0.015	26.348	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	164	ASN	0	0.020	0.023	22.398	0.004	0.004	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.010	-0.043	18.533	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.035	0.007	17.914	0.010	0.010	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.004	0.024	19.978	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.009	-0.004	17.728	0.016	0.016	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.016	-0.007	18.710	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.021	0.004	20.306	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.025	0.028	17.437	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.006	0.009	17.857	0.026	0.026	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.035	-0.029	16.932	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.003	0.005	20.086	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.794	-0.864	22.981	0.100	0.100	0.000	0.000	0.000	0.000
174	A	176	LEU	0	0.028	-0.012	23.765	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.834	0.894	24.389	-0.096	-0.096	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.016	0.002	27.651	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	179	MET	0	-0.001	0.016	29.233	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.025	0.002	28.301	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.824	0.906	29.898	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.071	0.049	33.679	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.039	-0.026	32.894	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	184	HIS	0	-0.040	-0.047	30.766	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.907	-0.941	35.979	0.040	0.040	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.112	-0.051	38.764	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.031	-0.005	39.250	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.086	-0.043	36.595	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.018	-0.007	33.284	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.001	-0.006	28.233	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	VAL	0	-0.020	-0.023	27.719	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.024	0.000	22.531	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.758	-0.839	22.259	0.153	0.153	0.000	0.000	0.000	0.000
192	A	194	HIS	0	0.053	0.040	14.884	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.061	-0.075	17.412	0.038	0.038	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.012	0.004	16.507	0.026	0.026	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.051	0.018	14.656	0.035	0.035	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.013	0.008	13.077	0.075	0.075	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.029	-0.014	10.056	0.073	0.073	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.072	-0.052	8.506	0.379	0.379	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.972	0.996	9.476	-0.340	-0.340	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.009	0.013	11.455	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.019	-0.001	13.726	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.724	-0.850	17.471	0.073	0.073	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.022	-0.016	19.614	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.800	0.899	22.783	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.954	-0.961	20.096	0.070	0.070	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.074	-0.061	21.694	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.793	-0.886	24.537	0.055	0.055	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.020	0.024	25.046	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.786	-0.870	27.081	0.060	0.060	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.042	-0.022	27.094	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	213	VAL	0	0.032	0.026	20.749	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.038	-0.020	22.818	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.001	-0.003	17.348	0.016	0.016	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.038	-0.015	18.211	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.028	0.008	16.111	0.027	0.027	0.000	0.000	0.000	0.000
216	A	218	HIS	0	-0.039	-0.016	15.085	0.048	0.048	0.000	0.000	0.000	0.000
217	A	219	ALA	0	0.021	0.013	14.753	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	TRP	0	-0.008	-0.025	10.193	0.016	0.016	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.030	0.034	10.618	0.106	0.106	0.000	0.000	0.000	0.000
220	A	222	GLY	0	-0.016	-0.031	12.785	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	223	PRO	0	-0.051	-0.025	15.275	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.010	0.008	18.981	0.014	0.014	0.000	0.000	0.000	0.000
223	A	225	ILE	0	-0.026	-0.008	20.504	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.016	0.012	20.715	0.021	0.021	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.041	-0.031	21.262	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	228	MET	0	-0.024	-0.003	23.116	0.006	0.006	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.004	-0.005	21.784	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	230	PHE	0	0.029	0.002	25.091	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.792	0.900	27.062	-0.066	-0.066	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.790	-0.908	27.974	0.040	0.040	0.000	0.000	0.000	0.000
231	A	233	PRO	0	0.029	-0.006	30.334	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.039	-0.010	32.839	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.034	0.021	33.308	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	236	MET	0	-0.045	0.015	31.338	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	ASN	0	-0.121	-0.072	33.955	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	238	SER	0	-0.036	-0.015	37.334	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	239	PHE	0	0.009	0.011	34.231	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.010	-0.012	38.181	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.029	-0.027	38.559	0.003	0.003	0.000	0.000	0.000	0.000
240	A	242	VAL	0	0.026	0.007	36.088	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	243	SER	0	-0.031	0.012	36.896	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	THR	0	0.006	-0.006	38.617	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.031	-0.012	38.952	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	246	PRO	0	0.026	0.008	41.231	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	TYR	0	-0.031	-0.017	42.711	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.028	0.007	37.572	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.001	-0.018	37.352	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.040	0.015	33.969	0.002	0.002	0.000	0.000	0.000	0.000
249	A	251	PRO	0	0.048	0.021	29.433	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.018	0.013	31.788	0.001	0.001	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.905	0.953	33.710	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	254	LEU	0	-0.039	-0.022	32.411	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.713	-0.793	29.192	0.072	0.072	0.000	0.000	0.000	0.000
254	A	256	ILE	0	0.005	-0.002	33.140	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	257	GLY	0	-0.005	0.000	33.663	0.003	0.003	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.054	-0.029	33.385	0.001	0.001	0.000	0.000	0.000	0.000
257	A	259	HIS	0	0.037	0.009	28.779	0.005	0.005	0.000	0.000	0.000	0.000
258	A	260	GLN	0	0.024	0.010	27.121	0.001	0.001	0.000	0.000	0.000	0.000
259	A	261	PHE	0	0.027	0.004	26.339	0.008	0.008	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.019	0.001	25.456	0.005	0.005	0.000	0.000	0.000	0.000
261	A	263	LEU	0	0.036	0.012	22.615	0.007	0.007	0.000	0.000	0.000	0.000
262	A	264	LEU	0	0.025	0.013	21.518	0.017	0.017	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.005	-0.015	21.229	0.010	0.010	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.006	-0.010	18.742	0.011	0.011	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.028	0.017	17.013	0.036	0.036	0.000	0.000	0.000	0.000
266	A	268	VAL	0	0.028	0.033	16.227	0.037	0.037	0.000	0.000	0.000	0.000
267	A	269	ALA	0	-0.004	0.000	15.505	0.020	0.020	0.000	0.000	0.000	0.000
268	A	270	SER	0	-0.034	-0.021	12.769	0.053	0.053	0.000	0.000	0.000	0.000
269	A	271	ILE	0	0.016	0.011	11.340	0.117	0.117	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.809	-0.906	11.278	0.148	0.148	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.093	-0.061	6.441	0.281	0.281	0.000	0.000	0.000	0.000
272	A	274	LEU	0	0.005	-0.001	6.973	0.258	0.258	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.013	-0.003	6.770	-0.046	-0.046	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.033	0.011	7.688	-0.257	-0.257	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.016	0.020	2.109	-1.052	-0.015	1.282	-0.585	-1.734	0.001
276	A	278	ASP	-1	-0.842	-0.884	3.345	-5.115	-3.336	0.159	-0.674	-1.264	-0.004
277	A	279	GLU	-1	-0.876	-0.932	4.450	0.213	0.258	-0.001	-0.018	-0.026	0.000
278	A	280	SER	0	-0.105	-0.058	6.103	0.181	0.181	0.000	0.000	0.000	0.000
279	A	281	ALA	0	0.032	0.028	7.757	0.054	0.054	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.900	0.932	9.475	0.431	0.431	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.029	0.022	13.255	0.001	0.001	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.043	-0.061	15.835	0.017	0.017	0.000	0.000	0.000	0.000
283	A	285	ARG	1	0.799	0.875	13.692	-0.124	-0.124	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.828	0.896	13.417	-0.056	-0.056	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.818	-0.873	14.223	-0.063	-0.063	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.854	0.923	10.557	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	289	LEU	0	0.002	0.003	9.215	-0.065	-0.065	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.018	0.018	9.300	0.039	0.039	0.000	0.000	0.000	0.000
289	A	291	VAL	0	-0.007	-0.004	7.244	0.013	0.013	0.000	0.000	0.000	0.000
290	A	292	SER	0	0.004	-0.022	4.942	-0.550	-0.550	0.000	0.000	0.000	0.000
291	A	293	MET	0	-0.027	-0.005	4.481	-0.145	0.066	-0.001	-0.016	-0.194	0.000
292	A	294	GLN	0	-0.001	0.015	6.781	0.363	0.363	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.063	-0.054	2.716	-4.302	-1.403	0.581	-1.449	-2.030	-0.015
294	A	296	ALA	0	0.003	-0.011	2.467	-2.169	0.633	3.335	-2.330	-3.807	0.003
295	A	297	ASP	-1	-0.855	-0.933	3.600	2.229	0.897	0.091	1.866	-0.625	0.001
296	A	298	ALA	0	0.002	0.019	4.817	-0.106	-0.106	0.000	0.000	0.000	0.000
297	A	299	TYR	0	-0.089	-0.072	2.490	-4.975	-2.049	5.489	-1.669	-6.746	-0.005
298	A	300	LEU	0	-0.011	-0.020	4.203	-1.315	-0.932	0.000	-0.048	-0.336	0.000
299	A	301	ASN	0	-0.010	-0.012	6.742	-0.461	-0.461	0.000	0.000	0.000	0.000
300	A	302	ARG	1	0.980	1.006	4.606	-1.204	-1.115	-0.001	-0.001	-0.086	0.000
301	A	303	VAL	0	-0.026	-0.026	6.070	-0.138	-0.138	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.015	0.009	9.173	-0.070	-0.070	0.000	0.000	0.000	0.000
303	A	305	ASP	-1	-0.867	-0.927	11.676	0.212	0.212	0.000	0.000	0.000	0.000
304	A	306	TYR	0	-0.108	-0.074	12.336	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	307	LEU	0	0.016	0.003	13.166	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	308	MET	0	-0.003	0.003	14.830	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.038	-0.024	17.004	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	310	SER	0	-0.008	-0.002	16.945	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	311	LEU	0	-0.027	-0.005	18.042	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.951	0.970	20.211	-0.075	-0.075	0.000	0.000	0.000	0.000
311	A	313	SER	0	-0.078	-0.032	22.520	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	LEU	0	-0.027	-0.010	22.725	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	315	PRO	0	0.026	0.007	25.774	0.004	0.004	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.019	-0.014	28.580	0.003	0.003	0.000	0.000	0.000	0.000
315	A	317	VAL	0	-0.022	0.008	22.727	0.001	0.001	0.000	0.000	0.000	0.000
316	A	318	MET	0	-0.013	0.003	26.204	0.004	0.004	0.000	0.000	0.000	0.000
317	A	319	LEU	0	-0.006	-0.018	20.992	0.000	0.000	0.000	0.000	0.000	0.000
318	A	320	ILE	0	-0.009	0.000	23.776	0.000	0.000	0.000	0.000	0.000	0.000
319	A	321	GLY	0	0.017	0.018	23.752	0.008	0.008	0.000	0.000	0.000	0.000
320	A	322	ARG	1	0.774	0.852	23.422	-0.071	-0.071	0.000	0.000	0.000	0.000
321	A	323	PRO	0	-0.014	0.001	20.461	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	324	GLU	-1	-0.925	-0.951	21.961	0.118	0.118	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.031	-0.014	18.340	0.017	0.017	0.000	0.000	0.000	0.000
324	A	326	GLN	0	-0.022	-0.024	16.711	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	327	ILE	0	-0.014	0.003	13.201	0.054	0.054	0.000	0.000	0.000	0.000
326	A	328	PRO	0	0.014	0.002	9.264	-0.058	-0.058	0.000	0.000	0.000	0.000
327	A	329	VAL	0	-0.025	-0.022	12.204	-0.058	-0.058	0.000	0.000	0.000	0.000
328	A	330	VAL	0	0.019	0.007	14.973	0.008	0.008	0.000	0.000	0.000	0.000
329	A	331	SER	0	0.034	0.007	18.084	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	332	PHE	0	-0.033	-0.015	19.475	0.002	0.002	0.000	0.000	0.000	0.000
331	A	333	ALA	0	0.082	0.050	23.767	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	334	VAL	0	0.016	0.003	25.902	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	335	HIS	0	0.011	-0.010	28.358	0.000	0.000	0.000	0.000	0.000	0.000
334	A	336	LYS	1	0.893	0.940	31.890	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.038	-0.019	29.657	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	338	PRO	0	0.008	0.014	30.322	0.001	0.001	0.000	0.000	0.000	0.000
337	A	339	ALA	0	0.049	0.022	26.384	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.876	-0.947	26.646	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	341	ARG	1	0.963	0.981	28.052	0.013	0.013	0.000	0.000	0.000	0.000
340	A	342	VAL	0	-0.048	-0.017	23.681	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	343	VAL	0	0.032	0.004	22.502	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	344	GLN	0	-0.010	0.003	23.811	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	345	ARG	1	0.892	0.952	25.352	0.039	0.039	0.000	0.000	0.000	0.000
344	A	346	LEU	0	-0.036	-0.016	19.798	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	347	ALA	0	0.056	0.033	21.708	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	348	ASP	-1	-0.949	-0.971	22.830	-0.053	-0.053	0.000	0.000	0.000	0.000
347	A	349	ASN	0	-0.159	-0.088	21.922	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	350	GLY	0	0.024	0.024	20.192	-0.019	-0.019	0.000	0.000	0.000	0.000
349	A	351	ILE	0	-0.053	-0.033	16.468	-0.027	-0.027	0.000	0.000	0.000	0.000
350	A	352	LEU	0	0.003	0.011	16.275	0.027	0.027	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.012	-0.011	16.360	-0.014	-0.014	0.000	0.000	0.000	0.000
352	A	354	ILE	0	-0.011	-0.006	17.308	0.006	0.006	0.000	0.000	0.000	0.000
353	A	355	ALA	0	0.030	0.022	20.778	0.001	0.001	0.000	0.000	0.000	0.000
354	A	356	ASN	0	-0.080	-0.048	22.002	0.004	0.004	0.000	0.000	0.000	0.000
355	A	357	THR	0	0.027	0.006	24.442	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	358	GLY	0	0.015	0.007	26.456	0.005	0.005	0.000	0.000	0.000	0.000
357	A	359	SER	0	-0.006	0.006	25.727	0.005	0.005	0.000	0.000	0.000	0.000
358	A	360	ARG	1	0.886	0.888	27.635	-0.055	-0.055	0.000	0.000	0.000	0.000
359	A	361	VAL	0	0.012	0.013	25.705	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	362	LEU	0	0.012	-0.002	24.893	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	363	ASP	-1	-0.879	-0.932	28.961	0.036	0.036	0.000	0.000	0.000	0.000
362	A	364	VAL	0	-0.073	-0.037	31.672	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	365	LEU	0	-0.043	-0.020	28.438	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	366	GLY	0	0.039	0.038	32.534	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.064	-0.034	28.055	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	368	ASN	0	-0.049	-0.059	29.152	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.931	-0.934	32.333	0.024	0.024	0.000	0.000	0.000	0.000
368	A	370	VAL	0	-0.040	-0.045	35.010	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	371	GLY	0	-0.033	-0.001	32.764	0.000	0.000	0.000	0.000	0.000	0.000
370	A	372	GLY	0	0.059	0.042	29.688	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	373	ALA	0	-0.024	-0.015	25.116	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	374	VAL	0	-0.027	-0.016	20.655	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	375	THR	0	-0.024	-0.018	17.803	0.007	0.007	0.000	0.000	0.000	0.000
374	A	376	VAL	0	0.002	0.001	15.180	-0.017	-0.017	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.012	-0.008	13.002	0.042	0.042	0.000	0.000	0.000	0.000
376	A	378	LEU	0	-0.020	0.006	7.814	-0.091	-0.091	0.000	0.000	0.000	0.000
377	A	379	ALA	0	0.065	0.026	6.846	0.303	0.303	0.000	0.000	0.000	0.000
378	A	380	HIS	1	0.881	0.928	2.493	-5.579	-3.612	1.161	-1.081	-2.048	0.013
379	A	381	TYR	0	0.094	0.061	1.724	-15.174	-21.339	13.721	-4.454	-3.102	-0.045
380	A	382	SER	0	0.036	0.049	4.405	0.491	0.612	-0.001	-0.017	-0.102	0.000
381	A	383	THR	0	-0.009	-0.015	5.167	-0.780	-0.728	-0.001	-0.004	-0.047	0.000
382	A	384	MET	0	0.037	0.021	7.468	0.227	0.227	0.000	0.000	0.000	0.000
383	A	385	ALA	0	0.014	0.011	10.250	0.100	0.100	0.000	0.000	0.000	0.000
384	A	386	GLU	-1	-0.729	-0.827	9.322	-0.875	-0.875	0.000	0.000	0.000	0.000
385	A	387	VAL	0	0.021	0.021	10.986	0.079	0.079	0.000	0.000	0.000	0.000
386	A	388	ASP	-1	-0.786	-0.862	13.478	-0.092	-0.092	0.000	0.000	0.000	0.000
387	A	389	GLN	0	-0.038	-0.020	15.251	0.000	0.000	0.000	0.000	0.000	0.000
388	A	390	LEU	0	0.018	0.019	15.597	0.032	0.032	0.000	0.000	0.000	0.000
389	A	391	VAL	0	0.027	0.003	17.281	0.029	0.029	0.000	0.000	0.000	0.000
390	A	392	ARG	1	0.826	0.887	18.127	0.153	0.153	0.000	0.000	0.000	0.000
391	A	393	ALA	0	0.015	0.020	21.105	0.014	0.014	0.000	0.000	0.000	0.000
392	A	394	LEU	0	0.011	0.016	20.377	0.014	0.014	0.000	0.000	0.000	0.000
393	A	395	ALA	0	-0.011	-0.005	23.590	0.010	0.010	0.000	0.000	0.000	0.000
394	A	396	SER	0	-0.084	-0.037	25.568	0.007	0.007	0.000	0.000	0.000	0.000
395	A	397	LEU	0	-0.048	-0.017	26.164	0.004	0.004	0.000	0.000	0.000	0.000
396	A	398	GLY	0	-0.006	0.000	29.312	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:3:TYR)