FMO DATABASE

FMODB ID: 98GG2

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	425
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7416032.6098
FMO2-HF: Nuclear repulsion	7249290.241637
FMO2-HF: Total energy	-166742.368163
FMO2-MP2: Total energy	-167226.029773

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.
-9.334	-3.318	5.951	-5.343	-6.625	-0.03

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 : 0.038 / q_NPA : 0.018

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	0.016	-0.027	3.138	-1.770	1.182	0.272	-1.263	-1.961	-0.003
4	A	4	ALA	0	0.013	0.014	5.096	-0.125	-0.014	-0.001	-0.004	-0.105	0.000
5	A	5	ARG	1	0.838	0.938	6.403	-2.356	-2.356	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.060	-0.030	4.769	-0.520	-0.378	-0.001	-0.015	-0.127	0.000
7	A	7	ILE	0	-0.024	-0.008	8.824	-0.225	-0.225	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.036	0.031	11.646	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.048	0.009	15.239	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.018	0.006	17.413	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.011	-0.009	14.434	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.020	0.000	13.801	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.019	0.004	15.240	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.896	0.971	18.074	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.034	0.012	18.483	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.004	-0.017	19.620	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.061	0.025	21.865	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.067	-0.021	25.247	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.017	0.008	27.420	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.945	0.951	21.679	0.208	0.208	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.014	0.016	25.946	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.064	0.025	28.339	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.092	-0.038	31.533	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.901	-0.933	27.320	-0.208	-0.208	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.010	-0.002	30.435	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.008	-0.016	32.854	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.024	-0.005	32.803	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.953	0.965	31.548	0.180	0.180	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.030	0.014	34.468	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.014	-0.010	36.544	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	LYS	1	1.026	1.003	39.613	0.102	0.102	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.061	-0.028	40.597	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.013	0.021	38.257	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.018	0.015	41.865	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.004	0.001	38.224	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.026	-0.018	40.293	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.033	0.014	36.175	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.028	-0.004	35.342	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.045	0.020	35.150	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.044	-0.017	33.670	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.037	0.030	37.344	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.070	0.024	40.377	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.078	0.035	40.589	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.075	-0.052	42.594	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.028	-0.018	45.609	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.009	0.014	39.718	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.024	0.004	44.966	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.005	0.001	43.171	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.917	0.962	45.349	0.041	0.041	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.015	0.005	45.592	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.002	-0.004	42.859	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.014	0.012	44.807	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.000	-0.003	40.270	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.009	-0.004	43.391	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.019	0.010	39.912	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.938	-0.953	42.260	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.056	-0.042	41.320	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.079	0.033	40.962	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.916	0.977	41.535	0.065	0.065	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.016	-0.017	42.097	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.002	0.014	37.871	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.000	-0.011	41.880	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.077	-0.031	37.202	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.087	0.027	42.563	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.852	-0.934	43.851	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.889	-0.952	42.250	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.024	-0.006	37.184	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.007	0.016	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.867	0.937	40.394	0.061	0.061	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.800	0.890	31.214	0.113	0.113	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.003	-0.013	35.892	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.057	-0.027	36.394	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.005	0.017	35.219	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.001	-0.007	31.665	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.055	-0.040	29.589	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.026	-0.026	25.245	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.003	-0.023	22.818	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.007	0.009	19.998	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.041	0.020	21.655	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.073	-0.030	24.741	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.042	0.012	25.304	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.749	-0.870	25.939	-0.145	-0.145	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.015	0.012	25.796	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.000	-0.001	20.347	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.066	-0.026	22.413	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.074	0.031	24.254	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.005	-0.002	22.280	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.957	0.986	17.020	0.455	0.455	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.013	-0.012	20.742	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.042	0.040	23.353	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.024	-0.025	18.164	0.023	0.023	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.042	-0.024	18.749	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.925	0.981	20.419	0.119	0.119	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.092	-0.047	22.102	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.007	-0.021	17.513	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.036	-0.002	17.710	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.004	-0.003	13.546	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.039	0.016	10.995	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.024	0.016	8.428	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.035	-0.007	11.017	-0.089	-0.089	0.000	0.000	0.000	0.000
101	A	101	HIS	0	-0.003	-0.016	14.044	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.055	-0.022	7.271	0.112	0.112	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.043	0.008	8.573	0.171	0.171	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.017	-0.007	8.704	-0.294	-0.294	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.005	-0.011	7.142	-0.171	-0.171	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.047	-0.039	2.258	-4.373	-3.108	5.675	-3.776	-3.164	-0.026
107	A	107	GLY	0	0.070	0.045	4.882	-0.393	-0.269	-0.001	-0.004	-0.119	0.000
108	A	108	GLN	0	-0.114	-0.038	6.149	0.502	0.502	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.002	0.009	9.930	0.086	0.086	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.910	-0.959	11.990	-0.450	-0.450	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.028	-0.020	13.886	0.041	0.041	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.043	-0.011	16.843	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.003	0.006	18.802	0.024	0.024	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.028	-0.033	20.135	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.020	0.008	23.119	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.027	-0.025	26.171	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.038	0.019	22.158	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.046	0.026	21.720	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.019	0.010	22.689	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.039	0.011	19.393	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.022	0.015	17.730	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.010	0.005	18.586	0.029	0.029	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.895	0.958	18.698	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.003	0.003	13.343	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.011	-0.004	15.054	0.055	0.055	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.866	-0.952	17.266	0.107	0.107	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.117	-0.029	11.159	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.032	-0.011	11.379	0.034	0.034	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.062	-0.023	13.895	0.067	0.067	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.017	-0.008	16.303	-0.102	-0.102	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.020	0.002	19.090	0.024	0.024	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.002	0.007	21.860	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.813	-0.879	16.458	0.575	0.575	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.038	-0.027	17.433	-0.099	-0.099	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.013	-0.006	16.472	0.092	0.092	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.000	0.007	15.439	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.011	0.001	18.318	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.847	-0.903	20.853	0.235	0.235	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.864	-0.912	23.908	0.187	0.187	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.022	-0.019	27.357	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.025	0.009	25.211	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.027	-0.021	25.723	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.075	0.032	27.326	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.025	-0.013	28.214	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.014	-0.025	22.214	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.022	0.021	24.457	0.015	0.015	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.007	-0.010	26.566	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.093	-0.033	23.437	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.025	-0.010	19.844	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.026	0.033	23.513	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.031	-0.020	26.026	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.040	-0.018	20.138	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.011	0.016	22.853	0.017	0.017	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.055	-0.009	20.226	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.020	-0.010	21.709	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.024	-0.001	21.402	0.044	0.044	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.046	-0.024	19.733	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.061	0.025	22.055	0.021	0.021	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.050	-0.033	19.939	0.019	0.019	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.013	0.005	23.399	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.008	-0.016	24.915	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.739	-0.844	26.914	0.166	0.166	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.892	-0.951	29.022	0.129	0.129	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.058	-0.025	26.890	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.012	-0.012	24.701	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.017	-0.001	19.659	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.028	0.019	23.191	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.012	-0.014	19.770	0.029	0.029	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.831	-0.914	20.815	0.331	0.331	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.014	0.011	23.127	0.013	0.013	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.022	0.009	15.980	0.022	0.022	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.848	0.911	18.026	-0.365	-0.365	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.925	-0.959	19.406	0.372	0.372	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.030	0.036	19.641	0.015	0.015	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.040	-0.036	14.729	0.039	0.039	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.091	-0.041	17.707	0.048	0.048	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.959	0.995	19.786	-0.471	-0.471	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.096	-0.051	15.744	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.962	0.973	15.980	-0.526	-0.526	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.012	0.002	10.827	0.042	0.042	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.891	-0.949	10.805	1.079	1.079	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.855	-0.941	11.962	0.702	0.702	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.019	0.002	8.558	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.883	0.934	5.044	-2.712	-2.712	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.005	0.002	9.833	-0.247	-0.247	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.019	0.001	13.564	0.031	0.031	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.003	-0.007	15.028	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.879	0.960	15.198	-0.552	-0.552	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.021	-0.014	15.878	0.016	0.016	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.009	0.015	11.321	-0.057	-0.057	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.018	0.002	13.931	0.018	0.018	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.889	0.948	11.708	-0.566	-0.566	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.000	-0.025	10.867	0.179	0.179	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.002	0.017	12.857	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.062	-0.048	14.755	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.012	17.423	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.045	-0.006	19.469	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.044	-0.014	19.381	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.020	-0.029	22.020	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.013	0.007	25.274	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.048	0.025	25.318	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.026	0.018	27.430	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.008	-0.006	28.787	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.012	-0.017	29.208	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.032	0.014	30.790	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.006	0.001	28.737	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.004	-0.010	25.931	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.024	-0.001	19.819	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.037	0.023	23.916	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.004	-0.013	21.442	0.018	0.018	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.897	-0.966	20.302	0.142	0.142	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.842	0.910	20.211	-0.160	-0.160	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.884	0.960	17.394	-0.048	-0.048	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.971	0.981	15.730	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.879	-0.939	15.189	0.393	0.393	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.004	-0.009	14.729	0.089	0.089	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.032	-0.043	7.838	0.152	0.152	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.928	-0.964	10.645	0.910	0.910	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.054	-0.026	11.070	0.225	0.225	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.021	0.008	9.816	0.165	0.165	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.872	0.932	5.545	-0.929	-0.827	-0.001	-0.007	-0.094	0.000
222	A	222	LYS	1	0.872	0.955	6.932	-0.144	-0.144	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.031	-0.037	9.405	0.053	0.053	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.894	-0.940	4.621	5.856	5.968	-0.001	-0.015	-0.097	0.000
225	A	225	PHE	0	0.009	0.023	7.165	-0.067	-0.067	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.023	-0.014	6.011	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.016	0.012	9.043	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.030	-0.015	11.805	-0.121	-0.121	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.745	-0.888	14.272	0.025	0.025	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.809	-0.901	16.444	0.031	0.031	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.734	-0.878	19.737	0.045	0.045	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.060	-0.027	21.888	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.024	-0.007	25.121	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.037	0.037	22.677	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.001	-0.019	24.999	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.009	-0.008	28.339	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.009	-0.009	24.996	0.015	0.015	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.012	-0.002	30.376	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.010	0.025	28.163	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.918	0.951	31.387	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.015	0.013	29.106	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.912	0.963	25.137	0.049	0.049	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.003	0.009	21.935	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.008	-0.006	19.749	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.009	-0.003	17.679	0.027	0.027	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.065	0.023	13.362	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.015	-0.003	12.299	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.056	-0.040	13.317	-0.076	-0.076	0.000	0.000	0.000	0.000
249	A	249	MET	0	-0.034	-0.007	12.858	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.753	-0.846	7.891	-0.590	-0.590	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.021	-0.023	7.715	-0.265	-0.265	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.743	-0.856	3.550	1.072	1.466	0.004	-0.039	-0.358	0.000
253	A	253	GLY	0	0.003	0.021	3.727	-3.011	-2.578	0.002	-0.160	-0.276	-0.001
254	A	254	ARG	1	0.745	0.870	4.029	-3.688	-3.307	0.003	-0.060	-0.324	0.000
255	A	255	VAL	0	-0.033	-0.013	6.099	0.404	0.404	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.034	-0.018	9.815	-0.190	-0.190	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.766	0.867	11.940	0.133	0.133	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.019	-0.012	15.426	-0.038	-0.038	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.756	-0.851	18.656	-0.070	-0.070	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.028	-0.029	21.679	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.093	0.042	25.193	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.084	-0.063	28.330	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.950	0.972	28.718	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.020	0.038	29.051	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.009	0.032	31.080	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.080	0.011	32.335	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	0.015	31.823	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.012	0.006	32.485	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.001	0.005	32.792	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.809	0.920	28.172	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.063	0.023	26.825	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.031	-0.017	24.218	0.010	0.010	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.004	-0.001	19.717	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.015	0.024	15.338	0.020	0.020	0.000	0.000	0.000	0.000
275	A	275	THR	0	0.019	-0.005	14.047	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.015	0.011	10.974	0.084	0.084	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.028	0.036	6.046	-0.066	-0.066	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.980	0.999	8.169	0.817	0.817	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.027	-0.017	6.157	0.224	0.224	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.027	0.009	6.380	0.209	0.209	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.013	0.008	9.692	0.122	0.122	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.903	-0.953	12.090	-0.402	-0.402	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.815	0.902	11.900	0.275	0.275	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.018	0.013	14.306	0.046	0.046	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.008	-0.003	16.326	0.026	0.026	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.030	-0.002	16.561	0.023	0.023	0.000	0.000	0.000	0.000
287	A	287	HIS	0	-0.034	-0.018	18.793	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.002	-0.009	20.064	0.014	0.014	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.010	-0.004	22.047	0.008	0.008	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.031	0.001	23.416	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.042	-0.025	24.334	0.015	0.015	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.003	-0.003	25.973	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.003	0.030	26.451	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	HIS	0	0.012	-0.019	25.827	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.025	0.034	25.250	0.013	0.013	0.000	0.000	0.000	0.000
296	A	296	SER	0	0.043	0.034	28.116	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.026	0.013	31.355	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.060	0.028	32.458	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.017	-0.018	32.425	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	GLN	0	0.036	0.025	27.173	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.003	0.003	30.966	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	MET	0	-0.023	0.007	33.720	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.030	0.018	29.730	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.013	-0.009	30.452	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.002	-0.005	31.675	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.020	0.025	33.895	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.013	-0.005	28.638	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	HIS	0	-0.100	-0.061	29.744	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.952	-0.978	33.578	-0.062	-0.062	0.000	0.000	0.000	0.000
310	A	310	TRP	0	-0.015	-0.008	33.672	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.060	0.038	32.917	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.894	-0.977	27.088	-0.137	-0.137	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.932	-0.975	31.202	-0.083	-0.083	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.034	0.023	34.380	0.008	0.008	0.000	0.000	0.000	0.000
315	A	315	PHE	0	-0.017	-0.009	27.975	0.006	0.006	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.049	-0.029	29.304	0.004	0.004	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.052	0.032	32.607	0.008	0.008	0.000	0.000	0.000	0.000
318	A	318	HIS	0	-0.047	-0.038	33.795	0.006	0.006	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.017	-0.014	30.295	0.006	0.006	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.900	-0.960	33.520	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.965	0.985	35.762	0.038	0.038	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.005	0.006	34.765	0.005	0.005	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.045	-0.032	31.646	0.006	0.006	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.934	-0.959	35.743	0.004	0.004	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.002	0.015	39.371	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	TYR	0	0.006	-0.019	36.397	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.063	-0.023	37.507	0.005	0.005	0.000	0.000	0.000	0.000
328	A	328	ASN	0	0.078	0.043	38.847	0.004	0.004	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.086	-0.053	40.404	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.854	0.937	36.844	-0.030	-0.030	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.878	-0.949	40.337	0.029	0.029	0.000	0.000	0.000	0.000
332	A	332	ALA	0	-0.021	-0.001	43.136	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.015	-0.020	40.913	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.021	-0.016	39.729	0.003	0.003	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.041	0.044	43.824	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.013	-0.006	47.284	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.020	-0.026	44.732	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.864	-0.934	46.203	0.045	0.045	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.849	0.986	48.248	-0.027	-0.027	0.000	0.000	0.000	0.000
340	A	340	TRP	0	-0.080	-0.066	50.485	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.012	-0.010	45.584	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	THR	0	0.024	-0.029	48.238	0.004	0.004	0.000	0.000	0.000	0.000
343	A	343	GLY	0	-0.047	-0.017	48.588	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.059	-0.029	49.305	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.012	-0.016	44.107	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.964	-0.981	41.274	0.082	0.082	0.000	0.000	0.000	0.000
347	A	347	TRP	0	-0.012	-0.008	39.039	0.004	0.004	0.000	0.000	0.000	0.000
348	A	348	HIS	0	0.034	0.028	35.121	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	349	VAL	0	0.002	-0.001	36.508	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.002	0.003	33.730	0.004	0.004	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.019	0.013	30.102	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.022	-0.027	29.014	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	353	GLY	0	-0.032	-0.001	31.114	0.007	0.007	0.000	0.000	0.000	0.000
354	A	354	MET	0	-0.050	-0.030	31.817	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.048	-0.033	32.128	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	LEU	0	0.064	0.040	35.313	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	TRP	0	-0.013	0.013	34.141	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	ILE	0	0.016	0.001	36.935	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.951	0.986	38.600	-0.101	-0.101	0.000	0.000	0.000	0.000
360	A	360	VAL	0	0.027	0.010	41.025	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.876	0.942	44.498	-0.068	-0.068	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.011	-0.005	46.554	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	363	ILE	0	0.027	0.023	45.720	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.017	-0.015	44.342	0.004	0.004	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.794	-0.931	42.634	0.087	0.087	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.025	-0.005	42.244	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.949	0.978	41.485	-0.081	-0.081	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.870	-0.938	44.588	0.054	0.054	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.077	-0.035	47.449	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.049	-0.031	44.784	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.960	-0.988	43.737	0.056	0.056	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.890	-0.932	47.997	0.045	0.045	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.802	0.897	51.203	-0.049	-0.049	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.078	0.053	49.363	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.021	-0.020	51.288	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.899	0.959	53.875	-0.039	-0.039	0.000	0.000	0.000	0.000
377	A	377	MET	0	0.021	-0.001	53.756	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.006	0.026	53.392	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.036	-0.018	48.487	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.003	0.005	44.654	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	MET	0	-0.046	-0.017	42.543	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	382	LEU	0	0.001	0.009	36.418	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	PRO	0	0.057	0.022	39.621	0.004	0.004	0.000	0.000	0.000	0.000
384	A	384	GLY	0	0.016	-0.009	36.473	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	ASN	0	-0.009	-0.015	35.221	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.017	-0.006	34.614	0.007	0.007	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.084	-0.045	30.937	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	388	TYR	0	0.041	0.020	30.151	0.010	0.010	0.000	0.000	0.000	0.000
389	A	389	VAL	0	-0.018	-0.022	26.882	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.878	-0.943	29.934	0.128	0.128	0.000	0.000	0.000	0.000
391	A	391	SER	0	-0.049	-0.024	33.447	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.022	-0.018	35.538	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	393	ALA	0	-0.014	0.020	36.618	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	394	PRO	0	-0.050	-0.016	38.543	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	395	SER	0	0.030	0.008	37.523	0.007	0.007	0.000	0.000	0.000	0.000
396	A	396	PRO	0	0.014	0.013	38.958	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	397	TYR	0	0.015	-0.007	36.406	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	398	LEU	0	0.026	0.015	39.429	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.876	0.956	33.453	-0.064	-0.064	0.000	0.000	0.000	0.000
400	A	400	ALA	0	0.016	0.007	38.076	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	401	SER	0	-0.017	-0.025	38.388	0.003	0.003	0.000	0.000	0.000	0.000
402	A	402	PHE	0	0.055	0.037	35.899	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	SER	0	-0.039	-0.025	37.741	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	404	SER	0	-0.011	-0.016	39.587	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	405	ALA	0	0.002	0.025	43.131	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	406	SER	0	0.075	0.039	45.822	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	PRO	0	0.105	0.025	48.310	0.002	0.002	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.898	-0.945	49.569	0.018	0.018	0.000	0.000	0.000	0.000
409	A	409	GLN	0	-0.017	-0.008	48.985	0.002	0.002	0.000	0.000	0.000	0.000
410	A	410	MET	0	-0.049	-0.004	43.702	0.003	0.003	0.000	0.000	0.000	0.000
411	A	411	ASP	-1	-0.807	-0.870	48.501	0.030	0.030	0.000	0.000	0.000	0.000
412	A	412	VAL	0	0.027	0.007	51.610	0.002	0.002	0.000	0.000	0.000	0.000
413	A	413	ALA	0	-0.010	-0.006	48.198	0.002	0.002	0.000	0.000	0.000	0.000
414	A	414	PHE	0	0.012	-0.020	43.784	0.003	0.003	0.000	0.000	0.000	0.000
415	A	415	GLN	0	-0.041	-0.020	49.765	0.002	0.002	0.000	0.000	0.000	0.000
416	A	416	VAL	0	-0.004	0.000	52.343	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.024	-0.012	46.123	0.001	0.001	0.000	0.000	0.000	0.000
418	A	418	ALA	0	0.044	0.009	50.550	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	GLN	0	-0.136	-0.084	52.139	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.038	0.023	51.703	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	ILE	0	0.005	0.025	47.775	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	LYS	1	0.904	0.952	51.851	-0.039	-0.039	0.000	0.000	0.000	0.000
423	A	423	GLU	-1	-0.940	-0.946	55.238	0.037	0.037	0.000	0.000	0.000	0.000
424	A	424	SER	0	-0.113	-0.064	52.262	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	LEU	0	-0.023	-0.002	51.785	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)