FMO DATABASE

FMODB ID: 76GGK

Calculation Name: 5EFS-A-Xray372

Preferred Name: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5EFS

Chain ID: A

ChEMBL ID: CHEMBL2046259

UniProt ID: Q8N5Z0

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	OptAll
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	425
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7440412.786842
FMO2-HF: Nuclear repulsion	7273668.795389
FMO2-HF: Total energy	-166743.991453
FMO2-MP2: Total energy	-167227.693218

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:1:MET)

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

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.
-11.38	-3.144	2.383	-3.722	-6.896	-0.018

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.027

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	3	TYR	0	0.006	-0.031	2.639	-2.507	0.731	1.450	-1.777	-2.910	-0.004
4	A	4	ALA	0	0.022	0.024	5.277	-0.157	-0.052	-0.001	-0.004	-0.100	0.000
5	A	5	ARG	1	0.792	0.905	6.473	-2.162	-2.162	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.031	-0.030	4.688	-0.479	-0.331	-0.001	-0.020	-0.127	0.000
7	A	7	ILE	0	-0.014	0.001	8.725	-0.210	-0.210	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.035	0.033	11.640	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.031	-0.002	15.360	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.015	0.005	17.478	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.005	0.005	14.218	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.025	0.003	14.215	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.016	-0.002	15.372	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.863	0.960	17.333	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.002	-0.007	18.261	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.003	-0.014	19.590	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.023	0.008	21.810	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.005	-0.014	25.183	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.004	0.009	27.255	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.953	0.959	21.974	0.182	0.182	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.002	0.007	26.072	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.022	0.015	28.492	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.051	-0.032	31.042	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.940	-0.950	27.179	-0.194	-0.194	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.021	0.009	30.238	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.025	-0.022	32.715	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.003	-0.003	32.341	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.935	0.958	31.302	0.173	0.173	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.039	0.033	34.526	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.031	0.016	36.768	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.936	0.959	39.347	0.098	0.098	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.058	-0.039	40.211	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.024	0.039	37.576	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.028	0.008	42.272	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.023	0.017	37.620	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.026	-0.014	39.518	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.014	-0.001	36.348	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.000	0.018	35.025	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.002	-0.004	34.648	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.021	-0.012	33.203	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.025	0.028	37.047	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.079	0.025	40.123	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.047	0.024	40.138	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.031	-0.033	42.202	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.028	-0.021	45.336	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.015	0.028	39.335	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.014	0.016	44.678	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.020	-0.002	42.930	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.883	0.936	45.328	0.035	0.035	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.023	0.013	45.284	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.007	-0.010	42.895	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.008	0.005	44.747	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.003	-0.002	39.982	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.010	0.004	42.916	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.021	-0.004	39.649	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.911	-0.949	42.203	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.051	-0.043	41.222	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.038	0.028	40.538	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.929	0.977	41.140	0.061	0.061	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.022	-0.024	41.588	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.013	0.027	37.265	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.028	-0.025	41.449	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.077	-0.033	36.779	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.102	0.043	42.357	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.837	-0.927	43.418	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.831	-0.916	41.971	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.031	0.002	37.157	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.011	0.018	38.986	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.787	0.880	40.094	0.056	0.056	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.812	0.876	31.339	0.103	0.103	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.005	-0.013	35.629	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.033	-0.019	36.147	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.010	0.014	34.913	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.015	0.009	31.383	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.061	-0.038	29.341	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.001	-0.016	24.662	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.018	-0.031	22.297	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.019	0.014	19.540	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.036	0.014	21.150	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.063	-0.023	24.256	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.029	0.013	25.043	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.765	-0.846	25.728	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.018	0.009	25.466	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.005	-0.006	19.940	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.054	-0.044	22.010	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.044	0.020	23.644	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.004	-0.009	21.920	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.833	0.910	15.025	0.470	0.470	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.009	0.001	20.135	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.018	0.029	22.796	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.005	-0.033	17.856	0.021	0.021	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.032	-0.015	18.500	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.841	0.905	20.137	0.120	0.120	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.060	-0.028	21.805	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.031	-0.031	17.208	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.026	-0.002	17.504	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.018	0.015	12.979	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.015	0.003	10.412	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.021	0.016	7.806	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.044	-0.007	10.603	-0.079	-0.079	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.010	-0.001	13.496	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.048	-0.019	6.349	0.092	0.092	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.051	0.014	8.221	0.177	0.177	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.006	-0.014	8.223	-0.309	-0.309	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.002	-0.007	7.126	-0.111	-0.111	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.091	-0.064	2.644	-3.112	-1.307	0.844	-1.049	-1.600	-0.008
107	A	107	GLY	0	0.099	0.056	4.512	-0.474	-0.321	-0.001	-0.007	-0.145	0.000
108	A	108	GLN	0	-0.091	-0.036	5.629	0.568	0.568	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.038	0.033	9.462	0.098	0.098	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.830	-0.918	11.634	-0.409	-0.409	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.003	0.007	13.655	0.032	0.032	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.051	-0.018	16.423	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.002	0.011	18.480	0.025	0.025	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.031	-0.039	19.947	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.003	-0.004	22.973	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.014	-0.013	25.908	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.057	0.034	21.710	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.051	0.043	21.320	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.035	0.029	22.587	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.040	0.010	19.065	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.000	0.008	17.883	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.028	-0.012	18.418	0.032	0.032	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.864	0.937	18.358	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.002	-0.002	13.114	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.026	0.008	14.742	0.060	0.060	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.790	-0.879	16.979	0.114	0.114	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.103	-0.022	10.856	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.015	0.001	11.095	0.039	0.039	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.038	-0.020	13.661	0.075	0.075	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.043	-0.035	15.974	-0.092	-0.092	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.011	0.000	18.965	0.023	0.023	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.019	0.015	22.096	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.779	-0.842	16.286	0.577	0.577	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.004	-0.008	17.235	-0.089	-0.089	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.021	-0.006	16.190	0.088	0.088	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.011	0.011	15.368	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.001	-0.005	18.153	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.783	-0.854	20.605	0.236	0.236	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.841	-0.893	23.608	0.190	0.190	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.004	-0.001	27.110	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.021	0.003	25.060	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.041	-0.044	25.324	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.082	0.040	26.977	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.024	-0.012	27.890	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.015	-0.021	21.710	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.014	0.018	24.153	0.015	0.015	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.008	-0.013	26.236	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.079	-0.022	23.099	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.015	-0.011	19.479	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.029	0.022	23.112	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.025	-0.007	25.824	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.033	-0.016	20.114	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.016	0.012	22.570	0.019	0.019	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.055	-0.011	19.970	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.022	-0.020	21.448	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.010	-0.008	21.256	0.045	0.045	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.061	-0.022	19.496	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.006	-0.019	21.783	0.027	0.027	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.025	-0.013	19.589	0.018	0.018	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.034	0.011	23.070	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.025	-0.023	24.804	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.740	-0.835	26.843	0.172	0.172	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.849	-0.911	28.687	0.136	0.136	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.054	-0.047	26.966	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.003	-0.012	24.336	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.025	-0.001	19.447	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.025	0.022	22.875	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.021	-0.016	19.268	0.028	0.028	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.802	-0.896	20.267	0.349	0.349	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.006	0.025	22.797	0.011	0.011	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.011	0.002	15.347	0.019	0.019	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.744	0.829	18.383	-0.329	-0.329	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.935	-0.954	19.386	0.361	0.361	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.027	0.029	19.492	0.019	0.019	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.045	-0.038	14.529	0.039	0.039	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.066	-0.037	17.742	0.044	0.044	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.876	0.953	20.059	-0.472	-0.472	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.070	-0.031	15.661	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.924	0.964	15.842	-0.519	-0.519	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.017	0.002	10.716	0.037	0.037	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.852	-0.941	10.637	1.038	1.038	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.770	-0.877	12.216	0.639	0.639	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.003	0.009	8.674	-0.060	-0.060	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.764	0.863	5.410	-3.146	-3.146	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.004	0.000	9.938	-0.222	-0.222	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.017	0.001	13.661	0.023	0.023	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.013	0.003	15.052	0.022	0.022	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.817	0.899	15.520	-0.587	-0.587	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.017	0.000	15.633	0.044	0.044	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.055	0.028	11.242	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.014	0.003	13.820	0.019	0.019	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.808	0.905	11.666	-0.495	-0.495	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.011	-0.029	10.681	0.207	0.207	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.004	0.021	12.699	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.052	-0.049	14.527	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.041	17.287	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.039	-0.002	19.422	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.038	-0.008	19.298	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.006	-0.044	21.409	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.040	0.027	24.777	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.009	0.008	25.406	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.018	0.009	26.955	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.012	-0.013	28.371	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.008	-0.037	29.182	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.034	0.020	30.586	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.004	-0.009	28.368	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.021	-0.016	25.643	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.030	0.009	19.436	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.004	-0.028	23.349	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.034	0.012	21.327	0.016	0.016	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.836	-0.901	20.016	0.154	0.154	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.845	0.892	19.520	-0.163	-0.163	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.843	0.941	17.094	-0.065	-0.065	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.908	0.935	15.171	-0.103	-0.103	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.816	-0.894	14.607	0.413	0.413	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.008	0.000	14.456	0.091	0.091	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.036	-0.034	7.369	0.148	0.148	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.834	-0.912	10.204	1.018	1.018	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.050	-0.024	11.099	0.220	0.220	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.025	0.006	9.633	0.136	0.136	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.773	0.873	5.548	-1.190	-1.083	-0.001	-0.006	-0.100	0.000
222	A	222	LYS	1	0.866	0.946	7.377	-0.339	-0.339	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.026	-0.027	9.960	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.810	-0.883	4.293	5.413	5.668	0.000	-0.053	-0.202	0.000
225	A	225	PHE	0	0.006	0.027	6.990	0.049	0.049	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.004	0.009	5.775	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.010	0.002	8.868	-0.085	-0.085	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.020	-0.008	11.665	-0.122	-0.122	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.755	-0.876	14.234	0.045	0.045	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.814	-0.896	16.276	0.051	0.051	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.692	-0.843	19.563	0.055	0.055	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.071	-0.037	21.694	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.045	0.000	24.932	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.029	0.039	22.466	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.020	-0.031	24.293	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.002	-0.003	28.226	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.028	0.021	24.638	0.014	0.014	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.017	0.000	29.920	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.027	-0.016	27.780	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.842	0.923	31.315	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.043	-0.028	29.372	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.890	0.951	25.339	0.038	0.038	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.007	0.002	22.160	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.018	-0.010	19.497	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.008	0.012	17.335	0.024	0.024	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.056	0.016	12.921	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.005	-0.004	11.589	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.044	-0.036	13.103	-0.076	-0.076	0.000	0.000	0.000	0.000
249	A	249	MET	0	-0.033	-0.009	12.502	0.020	0.020	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.739	-0.833	7.634	-0.520	-0.520	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.013	-0.021	7.767	-0.340	-0.340	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.727	-0.828	3.125	1.644	2.212	0.029	-0.080	-0.517	0.000
253	A	253	GLY	0	-0.009	0.006	3.188	-4.717	-3.478	0.057	-0.580	-0.716	-0.005
254	A	254	ARG	1	0.705	0.826	3.758	-4.151	-3.533	0.007	-0.146	-0.479	-0.001
255	A	255	VAL	0	-0.034	-0.017	5.831	0.381	0.381	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.043	-0.029	9.594	-0.181	-0.181	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.728	0.823	11.795	0.091	0.091	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.013	-0.015	15.191	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.728	-0.808	18.437	-0.042	-0.042	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.011	-0.046	21.568	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.061	0.030	24.997	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.044	-0.037	27.486	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.871	0.932	28.445	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.014	0.025	28.608	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.015	0.013	30.959	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.053	0.006	32.245	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.019	0.025	31.697	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.004	0.010	32.421	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.019	-0.001	32.763	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.840	0.933	28.074	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.047	0.023	26.436	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.012	-0.015	24.114	0.011	0.011	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.029	-0.006	19.069	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.034	0.038	15.072	0.019	0.019	0.000	0.000	0.000	0.000
275	A	275	THR	0	0.004	-0.019	13.917	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.047	0.033	10.639	0.086	0.086	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.031	0.029	5.622	-0.069	-0.069	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.909	0.954	7.758	0.779	0.779	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.026	-0.016	6.063	0.192	0.192	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.004	0.005	6.485	0.189	0.189	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	-0.003	9.813	0.089	0.089	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.879	-0.934	12.175	-0.333	-0.333	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.806	0.887	11.819	0.229	0.229	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.039	0.026	14.216	0.038	0.038	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.029	0.008	16.035	0.017	0.017	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.063	-0.025	16.008	0.017	0.017	0.000	0.000	0.000	0.000
287	A	287	HIS	0	-0.036	-0.043	18.987	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.014	0.006	20.227	0.011	0.011	0.000	0.000	0.000	0.000
289	A	289	GLN	0	0.003	0.013	20.782	0.009	0.009	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.028	0.001	22.995	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.010	-0.026	24.286	0.015	0.015	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.029	0.020	26.064	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.001	0.025	26.383	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	HIS	0	0.001	-0.013	25.430	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.028	0.034	24.635	0.012	0.012	0.000	0.000	0.000	0.000
296	A	296	SER	0	0.007	0.008	27.561	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.026	0.004	31.146	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.078	0.037	32.098	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.013	-0.017	31.820	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	GLN	0	0.044	0.019	26.624	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.009	-0.003	30.448	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	MET	0	-0.024	0.000	33.248	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.027	0.015	29.528	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.006	-0.002	29.947	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.017	-0.008	31.122	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.015	0.024	34.068	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.007	-0.004	28.256	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	HIS	0	-0.099	-0.062	29.420	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.932	-0.958	33.423	-0.054	-0.054	0.000	0.000	0.000	0.000
310	A	310	TRP	0	-0.006	-0.022	33.914	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.063	0.046	32.797	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.820	-0.918	26.468	-0.127	-0.127	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.919	-0.962	30.719	-0.078	-0.078	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.034	0.022	33.748	0.007	0.007	0.000	0.000	0.000	0.000
315	A	315	PHE	0	-0.019	-0.012	27.417	0.006	0.006	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.031	-0.015	29.283	0.005	0.005	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.038	0.020	32.139	0.008	0.008	0.000	0.000	0.000	0.000
318	A	318	HIS	0	-0.010	0.003	33.883	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.019	-0.017	29.733	0.006	0.006	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.853	-0.926	32.934	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.916	0.965	35.275	0.032	0.032	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.021	-0.002	34.496	0.005	0.005	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.020	-0.008	31.142	0.006	0.006	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.835	-0.889	35.335	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	PHE	0	-0.035	-0.004	39.036	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	TYR	0	0.003	-0.025	35.841	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.033	-0.024	37.055	0.005	0.005	0.000	0.000	0.000	0.000
328	A	328	ASN	0	0.053	0.029	38.458	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.087	-0.051	40.059	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.774	0.885	36.429	-0.035	-0.035	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.813	-0.908	39.889	0.037	0.037	0.000	0.000	0.000	0.000
332	A	332	ALA	0	-0.022	0.003	42.772	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.012	-0.018	40.758	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.029	-0.011	39.209	0.003	0.003	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.048	0.037	43.427	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.018	-0.006	46.792	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.007	-0.014	44.405	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.873	-0.948	45.473	0.048	0.048	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.784	0.901	47.878	-0.031	-0.031	0.000	0.000	0.000	0.000
340	A	340	TRP	0	-0.068	-0.048	49.978	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.007	-0.010	45.638	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	THR	0	0.002	-0.011	48.028	0.005	0.005	0.000	0.000	0.000	0.000
343	A	343	GLY	0	-0.027	-0.008	48.290	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.041	-0.017	49.278	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.007	-0.010	44.036	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.838	-0.897	40.798	0.085	0.085	0.000	0.000	0.000	0.000
347	A	347	TRP	0	-0.022	-0.010	38.866	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	HIS	0	0.031	0.029	33.804	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	349	VAL	0	0.030	0.006	36.238	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.024	-0.005	33.447	0.004	0.004	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.039	0.022	29.845	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.028	-0.027	28.557	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	353	GLY	0	-0.013	0.005	30.651	0.008	0.008	0.000	0.000	0.000	0.000
354	A	354	MET	0	-0.031	-0.018	31.449	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.023	-0.019	31.408	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	LEU	0	0.064	0.036	35.372	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	TRP	0	-0.024	0.010	34.257	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	358	ILE	0	0.002	-0.006	36.809	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.886	0.942	38.831	-0.097	-0.097	0.000	0.000	0.000	0.000
360	A	360	VAL	0	0.024	0.005	40.863	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.823	0.904	44.225	-0.070	-0.070	0.000	0.000	0.000	0.000
362	A	362	GLY	0	0.010	-0.002	46.632	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	363	ILE	0	0.019	0.018	45.870	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.001	-0.008	44.298	0.004	0.004	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.772	-0.888	42.141	0.091	0.091	0.000	0.000	0.000	0.000
366	A	366	VAL	0	0.006	0.005	42.176	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.879	0.934	41.340	-0.088	-0.088	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.843	-0.897	44.406	0.052	0.052	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.022	0.002	47.340	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.027	-0.010	44.831	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.897	-0.973	43.507	0.064	0.064	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.951	-0.972	47.807	0.045	0.045	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.780	0.876	50.741	-0.054	-0.054	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.010	0.022	48.834	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.018	-0.027	50.891	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.810	0.914	53.786	-0.041	-0.041	0.000	0.000	0.000	0.000
377	A	377	MET	0	0.010	0.010	53.301	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	GLY	0	-0.001	0.019	53.296	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.042	-0.018	48.421	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.004	-0.003	44.411	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	MET	0	-0.029	-0.006	42.549	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	382	LEU	0	0.002	0.008	36.053	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	PRO	0	0.041	0.021	39.252	0.004	0.004	0.000	0.000	0.000	0.000
384	A	384	GLY	0	0.015	-0.005	36.294	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	ASN	0	-0.018	-0.038	35.048	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.021	-0.005	34.744	0.007	0.007	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.070	-0.040	30.553	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	388	TYR	0	0.042	0.019	29.974	0.011	0.011	0.000	0.000	0.000	0.000
389	A	389	VAL	0	-0.021	-0.021	26.642	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.838	-0.900	29.623	0.129	0.129	0.000	0.000	0.000	0.000
391	A	391	SER	0	-0.032	-0.015	33.308	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.070	-0.057	35.430	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	393	ALA	0	-0.021	0.014	36.412	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	394	PRO	0	-0.051	-0.016	38.341	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	395	SER	0	0.031	-0.009	36.746	0.006	0.006	0.000	0.000	0.000	0.000
396	A	396	PRO	0	-0.008	0.016	38.999	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	397	TYR	0	0.004	-0.005	36.336	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	398	LEU	0	0.036	0.022	39.359	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.866	0.953	33.246	-0.069	-0.069	0.000	0.000	0.000	0.000
400	A	400	ALA	0	0.034	0.025	37.814	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	401	SER	0	-0.021	-0.039	38.001	0.005	0.005	0.000	0.000	0.000	0.000
402	A	402	PHE	0	0.051	0.025	35.603	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	403	SER	0	-0.040	-0.021	37.303	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	404	SER	0	-0.027	-0.023	39.197	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	405	ALA	0	0.016	0.037	42.753	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	406	SER	0	0.019	-0.020	45.481	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	PRO	0	0.090	0.020	48.150	0.002	0.002	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.836	-0.893	49.207	0.021	0.021	0.000	0.000	0.000	0.000
409	A	409	GLN	0	-0.007	0.006	48.592	0.002	0.002	0.000	0.000	0.000	0.000
410	A	410	MET	0	-0.042	-0.003	43.334	0.002	0.002	0.000	0.000	0.000	0.000
411	A	411	ASP	-1	-0.770	-0.845	48.020	0.033	0.033	0.000	0.000	0.000	0.000
412	A	412	VAL	0	0.018	0.007	51.231	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	ALA	0	0.001	-0.001	47.861	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	PHE	0	0.011	-0.024	43.367	0.003	0.003	0.000	0.000	0.000	0.000
415	A	415	GLN	0	-0.034	-0.010	49.542	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	VAL	0	0.012	0.009	51.727	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.007	0.000	45.879	0.001	0.001	0.000	0.000	0.000	0.000
418	A	418	ALA	0	0.054	0.018	50.263	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	GLN	0	-0.117	-0.046	52.125	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.051	0.013	51.165	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	ILE	0	-0.006	0.012	47.658	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	LYS	1	0.844	0.909	51.616	-0.042	-0.042	0.000	0.000	0.000	0.000
423	A	423	GLU	-1	-0.866	-0.915	55.195	0.039	0.039	0.000	0.000	0.000	0.000
424	A	424	SER	0	-0.074	-0.047	52.069	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	LEU	0	-0.048	-0.012	51.408	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:1:MET)