FMO DATABASE

FMODB ID: N8RYQ

Calculation Name: 1EGD-A-Xray547

Preferred Name: Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

Target Type: SINGLE PROTEIN

Ligand Name: flavin-adenine dinucleotide

Ligand 3-letter code: FAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EGD

Chain ID: A

ChEMBL ID: CHEMBL4295713

UniProt ID: P11310

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	387
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6433789.169789
FMO2-HF: Nuclear repulsion	6282905.334745
FMO2-HF: Total energy	-150883.835044
FMO2-MP2: Total energy	-151318.491628

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

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.
-39.34	-37.847	0.002	-0.794	-0.701	-0.002

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.916

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	12	PHE	0	-0.014	-0.009	3.749	-8.811	-7.318	0.002	-0.794	-0.701	-0.002
4	A	13	SER	0	0.011	0.000	6.483	0.661	0.661	0.000	0.000	0.000	0.000
5	A	14	PHE	0	-0.001	-0.011	7.896	0.200	0.200	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-0.884	-0.911	10.708	-19.552	-19.552	0.000	0.000	0.000	0.000
7	A	16	PHE	0	-0.008	0.001	11.293	-1.617	-1.617	0.000	0.000	0.000	0.000
8	A	17	THR	0	0.041	0.015	11.589	0.351	0.351	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.791	-0.902	13.837	-17.752	-17.752	0.000	0.000	0.000	0.000
10	A	19	GLN	0	0.070	0.050	16.803	1.025	1.025	0.000	0.000	0.000	0.000
11	A	20	GLN	0	-0.034	-0.032	13.215	-0.132	-0.132	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.779	0.866	15.824	19.629	19.629	0.000	0.000	0.000	0.000
13	A	22	GLU	-1	-0.912	-0.949	19.707	-13.517	-13.517	0.000	0.000	0.000	0.000
14	A	23	PHE	0	0.030	0.010	19.086	0.618	0.618	0.000	0.000	0.000	0.000
15	A	24	GLN	0	-0.018	-0.001	19.494	0.744	0.744	0.000	0.000	0.000	0.000
16	A	25	ALA	0	-0.014	-0.012	22.634	0.630	0.630	0.000	0.000	0.000	0.000
17	A	26	THR	0	-0.013	-0.012	25.346	0.702	0.702	0.000	0.000	0.000	0.000
18	A	27	ALA	0	0.006	-0.001	25.306	0.485	0.485	0.000	0.000	0.000	0.000
19	A	28	ARG	1	0.814	0.892	23.447	13.082	13.082	0.000	0.000	0.000	0.000
20	A	29	LYS	1	0.929	0.971	28.093	9.795	9.795	0.000	0.000	0.000	0.000
21	A	30	PHE	0	0.060	0.030	30.642	0.334	0.334	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.006	-0.003	30.441	0.349	0.349	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.853	0.898	27.393	11.229	11.229	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.933	-0.964	33.666	-8.715	-8.715	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.839	-0.902	35.468	-8.555	-8.555	0.000	0.000	0.000	0.000
26	A	35	ILE	0	-0.046	-0.011	32.851	0.209	0.209	0.000	0.000	0.000	0.000
27	A	36	ILE	0	-0.028	-0.011	34.051	0.228	0.228	0.000	0.000	0.000	0.000
28	A	37	PRO	0	-0.040	-0.015	37.664	0.176	0.176	0.000	0.000	0.000	0.000
29	A	38	VAL	0	0.056	0.031	40.394	0.208	0.208	0.000	0.000	0.000	0.000
30	A	39	ALA	0	-0.005	0.006	38.275	0.114	0.114	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.010	-0.007	40.331	0.053	0.053	0.000	0.000	0.000	0.000
32	A	41	GLU	-1	-0.948	-0.965	43.489	-6.659	-6.659	0.000	0.000	0.000	0.000
33	A	42	TYR	0	0.026	-0.003	41.773	0.023	0.023	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.836	-0.871	41.964	-7.322	-7.322	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.920	0.966	43.725	6.697	6.697	0.000	0.000	0.000	0.000
36	A	45	THR	0	-0.005	-0.004	46.847	0.085	0.085	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.014	0.002	44.982	0.096	0.096	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.939	-0.980	45.584	-6.889	-6.889	0.000	0.000	0.000	0.000
39	A	48	TYR	0	-0.006	-0.030	38.362	-0.145	-0.145	0.000	0.000	0.000	0.000
40	A	49	PRO	0	0.054	0.041	38.514	0.094	0.094	0.000	0.000	0.000	0.000
41	A	50	VAL	0	-0.013	-0.027	39.537	-0.203	-0.203	0.000	0.000	0.000	0.000
42	A	51	PRO	0	-0.009	-0.008	40.128	-0.157	-0.157	0.000	0.000	0.000	0.000
43	A	52	LEU	0	0.035	0.022	36.580	-0.154	-0.154	0.000	0.000	0.000	0.000
44	A	53	ILE	0	0.002	0.002	35.392	-0.282	-0.282	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.973	0.981	35.248	7.354	7.354	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.798	0.871	34.979	8.808	8.808	0.000	0.000	0.000	0.000
47	A	56	ALA	0	0.031	0.004	31.397	-0.227	-0.227	0.000	0.000	0.000	0.000
48	A	57	TRP	0	-0.073	-0.057	31.170	-0.320	-0.320	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.870	-0.909	32.112	-8.786	-8.786	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.077	-0.030	30.279	-0.149	-0.149	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.001	0.012	28.128	-0.391	-0.391	0.000	0.000	0.000	0.000
52	A	61	LEU	0	-0.043	-0.032	26.276	-0.528	-0.528	0.000	0.000	0.000	0.000
53	A	62	MET	0	-0.042	-0.002	27.329	-0.121	-0.121	0.000	0.000	0.000	0.000
54	A	63	ASN	0	0.046	0.022	28.597	-0.110	-0.110	0.000	0.000	0.000	0.000
55	A	64	THR	0	0.032	0.014	23.209	-0.092	-0.092	0.000	0.000	0.000	0.000
56	A	65	HIS	0	-0.016	-0.021	19.777	-0.343	-0.343	0.000	0.000	0.000	0.000
57	A	66	ILE	0	-0.008	0.018	23.956	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	67	PRO	0	-0.025	-0.014	24.120	-0.323	-0.323	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.781	-0.896	23.502	-12.047	-12.047	0.000	0.000	0.000	0.000
60	A	69	ASN	0	-0.079	-0.036	26.010	0.760	0.760	0.000	0.000	0.000	0.000
61	A	70	CYS	0	-0.079	-0.050	28.433	0.503	0.503	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.057	0.031	29.510	0.270	0.270	0.000	0.000	0.000	0.000
63	A	72	GLY	0	-0.006	0.004	27.434	0.139	0.139	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.031	0.003	23.296	-0.242	-0.242	0.000	0.000	0.000	0.000
65	A	74	GLY	0	-0.036	-0.013	21.842	-0.601	-0.601	0.000	0.000	0.000	0.000
66	A	75	LEU	0	-0.031	-0.001	19.028	-0.841	-0.841	0.000	0.000	0.000	0.000
67	A	76	GLY	0	0.006	0.017	16.264	0.257	0.257	0.000	0.000	0.000	0.000
68	A	77	THR	0	0.001	-0.029	17.082	0.626	0.626	0.000	0.000	0.000	0.000
69	A	78	PHE	0	-0.035	-0.021	12.795	0.531	0.531	0.000	0.000	0.000	0.000
70	A	79	ASP	-1	-0.783	-0.888	16.190	-18.440	-18.440	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.035	0.027	18.315	0.752	0.752	0.000	0.000	0.000	0.000
72	A	81	CYS	0	-0.093	-0.032	18.846	0.736	0.736	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.042	-0.006	17.521	0.559	0.559	0.000	0.000	0.000	0.000
74	A	83	ILE	0	0.014	0.010	20.399	0.506	0.506	0.000	0.000	0.000	0.000
75	A	84	SER	0	0.000	-0.022	23.611	0.748	0.748	0.000	0.000	0.000	0.000
76	A	85	GLU	-1	-0.845	-0.901	22.258	-13.276	-13.276	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.742	-0.855	24.358	-11.861	-11.861	0.000	0.000	0.000	0.000
78	A	87	LEU	0	0.024	0.001	26.936	0.523	0.523	0.000	0.000	0.000	0.000
79	A	88	ALA	0	-0.053	-0.022	28.409	0.427	0.427	0.000	0.000	0.000	0.000
80	A	89	TYR	0	-0.106	-0.071	28.964	0.428	0.428	0.000	0.000	0.000	0.000
81	A	90	GLY	0	-0.007	0.005	30.840	0.324	0.324	0.000	0.000	0.000	0.000
82	A	91	CYS	-1	-0.819	-0.825	33.354	-8.213	-8.213	0.000	0.000	0.000	0.000
83	A	92	THR	0	0.037	0.020	31.600	-0.129	-0.129	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.009	-0.032	33.670	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	94	VAL	0	0.054	-0.011	34.568	0.006	0.006	0.000	0.000	0.000	0.000
86	A	95	GLN	0	-0.002	0.010	28.708	-0.373	-0.373	0.000	0.000	0.000	0.000
87	A	96	THR	0	-0.009	-0.018	31.617	-0.318	-0.318	0.000	0.000	0.000	0.000
88	A	97	ALA	0	-0.018	0.000	33.219	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	98	ILE	0	0.026	0.023	29.749	0.029	0.029	0.000	0.000	0.000	0.000
90	A	99	GLU	0	-0.059	-0.075	26.770	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	100	GLY	0	-0.021	-0.015	30.068	-0.165	-0.165	0.000	0.000	0.000	0.000
92	A	101	ASN	0	0.001	-0.008	31.619	0.296	0.296	0.000	0.000	0.000	0.000
93	A	102	SER	0	0.049	0.031	26.396	0.073	0.073	0.000	0.000	0.000	0.000
94	A	103	LEU	0	0.016	0.012	28.421	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	104	GLY	0	-0.020	-0.019	29.447	0.068	0.068	0.000	0.000	0.000	0.000
96	A	105	GLN	0	-0.023	-0.031	28.724	0.006	0.006	0.000	0.000	0.000	0.000
97	A	106	MET	0	0.015	0.023	23.243	-0.199	-0.199	0.000	0.000	0.000	0.000
98	A	107	PRO	0	-0.012	-0.016	27.457	-0.234	-0.234	0.000	0.000	0.000	0.000
99	A	108	ILE	0	0.020	0.009	29.909	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	109	ILE	0	0.004	0.005	24.308	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	110	ILE	0	-0.072	-0.040	23.785	-0.290	-0.290	0.000	0.000	0.000	0.000
102	A	111	ALA	0	-0.070	-0.039	26.101	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	112	GLY	0	0.032	0.037	29.412	0.341	0.341	0.000	0.000	0.000	0.000
104	A	113	ASN	0	-0.024	-0.013	30.233	-0.295	-0.295	0.000	0.000	0.000	0.000
105	A	114	ASP	-1	-0.779	-0.893	30.446	-10.291	-10.291	0.000	0.000	0.000	0.000
106	A	115	GLN	0	0.021	0.010	32.173	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	116	GLN	0	-0.037	-0.039	34.300	-0.143	-0.143	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.875	0.959	26.623	11.642	11.642	0.000	0.000	0.000	0.000
109	A	118	LYS	1	0.872	0.908	30.537	10.287	10.287	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.880	0.966	34.760	7.799	7.799	0.000	0.000	0.000	0.000
111	A	120	TYR	0	-0.066	-0.064	35.259	0.188	0.188	0.000	0.000	0.000	0.000
112	A	121	LEU	0	-0.009	-0.015	28.752	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	122	GLY	0	0.041	0.030	32.685	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	123	ARG	1	0.843	0.887	34.329	7.967	7.967	0.000	0.000	0.000	0.000
115	A	124	MET	0	-0.035	0.001	32.664	0.188	0.188	0.000	0.000	0.000	0.000
116	A	125	THR	0	-0.028	-0.008	31.644	-0.209	-0.209	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.938	-0.949	33.558	-8.520	-8.520	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.947	-0.987	37.306	-7.466	-7.466	0.000	0.000	0.000	0.000
119	A	128	PRO	0	-0.050	-0.010	36.558	-0.183	-0.183	0.000	0.000	0.000	0.000
120	A	129	LEU	0	-0.041	-0.018	37.274	0.219	0.219	0.000	0.000	0.000	0.000
121	A	130	MET	0	0.000	0.005	35.182	-0.281	-0.281	0.000	0.000	0.000	0.000
122	A	131	CYS	0	-0.086	-0.012	33.660	0.084	0.084	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.038	0.015	35.968	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	133	TYR	0	0.040	0.004	31.436	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	134	CYS	0	-0.038	-0.001	35.845	0.068	0.068	0.000	0.000	0.000	0.000
126	A	135	VAL	0	0.002	0.003	34.677	0.050	0.050	0.000	0.000	0.000	0.000
127	A	136	THR	0	0.015	0.008	37.997	0.096	0.096	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.666	-0.808	39.815	-7.169	-7.169	0.000	0.000	0.000	0.000
129	A	138	PRO	0	-0.005	0.002	43.612	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	139	GLY	0	-0.003	0.010	46.161	0.054	0.054	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.029	-0.016	41.131	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	141	GLY	0	0.034	0.017	39.277	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	142	SER	0	-0.034	-0.036	35.931	-0.242	-0.242	0.000	0.000	0.000	0.000
134	A	143	ASP	-1	-0.907	-0.942	35.813	-8.228	-8.228	0.000	0.000	0.000	0.000
135	A	144	VAL	0	0.022	0.005	33.815	0.173	0.173	0.000	0.000	0.000	0.000
136	A	145	ALA	0	-0.027	-0.017	37.039	0.083	0.083	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.058	0.034	38.731	0.180	0.180	0.000	0.000	0.000	0.000
138	A	147	ILE	0	-0.133	-0.056	39.345	0.226	0.226	0.000	0.000	0.000	0.000
139	A	148	LYS	1	0.895	0.926	42.783	6.965	6.965	0.000	0.000	0.000	0.000
140	A	149	THR	0	0.000	-0.009	44.062	0.165	0.165	0.000	0.000	0.000	0.000
141	A	150	LYS	1	0.839	0.927	44.812	6.615	6.615	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.008	0.000	44.123	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.870	-0.949	46.098	-6.160	-6.160	0.000	0.000	0.000	0.000
144	A	153	LYS	1	0.885	0.952	44.013	7.154	7.154	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.870	0.932	48.618	6.209	6.209	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.036	0.030	50.843	0.051	0.051	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.944	-0.975	47.552	-6.569	-6.569	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.810	-0.900	47.466	-6.354	-6.354	0.000	0.000	0.000	0.000
149	A	158	TYR	0	-0.083	-0.089	43.259	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	159	ILE	0	-0.014	0.009	47.683	0.006	0.006	0.000	0.000	0.000	0.000
151	A	160	ILE	0	-0.044	-0.022	44.329	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	161	ASN	0	0.017	0.006	47.924	0.098	0.098	0.000	0.000	0.000	0.000
153	A	162	GLY	0	-0.021	-0.020	48.054	-0.087	-0.087	0.000	0.000	0.000	0.000
154	A	163	GLN	0	-0.018	0.002	47.308	0.045	0.045	0.000	0.000	0.000	0.000
155	A	164	LYS	1	0.746	0.864	41.071	7.589	7.589	0.000	0.000	0.000	0.000
156	A	165	MET	0	0.030	0.004	42.911	0.118	0.118	0.000	0.000	0.000	0.000
157	A	166	TRP	0	-0.011	-0.016	40.287	-0.210	-0.210	0.000	0.000	0.000	0.000
158	A	167	ILE	0	-0.017	0.008	39.179	-0.256	-0.256	0.000	0.000	0.000	0.000
159	A	168	THR	0	0.046	0.018	35.172	0.109	0.109	0.000	0.000	0.000	0.000
160	A	169	ASN	0	0.002	0.008	35.415	0.066	0.066	0.000	0.000	0.000	0.000
161	A	170	GLY	0	0.047	0.018	39.113	0.080	0.080	0.000	0.000	0.000	0.000
162	A	171	GLY	0	-0.012	-0.019	41.824	0.114	0.114	0.000	0.000	0.000	0.000
163	A	172	LYS	1	0.780	0.874	40.972	7.297	7.297	0.000	0.000	0.000	0.000
164	A	173	ALA	0	-0.062	-0.004	39.504	-0.057	-0.057	0.000	0.000	0.000	0.000
165	A	174	ASN	0	0.077	0.044	39.885	0.067	0.067	0.000	0.000	0.000	0.000
166	A	175	TRP	0	0.014	-0.012	33.148	0.099	0.099	0.000	0.000	0.000	0.000
167	A	176	TYR	0	0.024	0.006	38.474	-0.195	-0.195	0.000	0.000	0.000	0.000
168	A	177	PHE	0	0.020	0.020	34.320	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.016	-0.008	36.757	0.075	0.075	0.000	0.000	0.000	0.000
170	A	179	LEU	0	-0.017	-0.002	35.586	-0.086	-0.086	0.000	0.000	0.000	0.000
171	A	180	ALA	0	0.060	0.024	38.794	0.149	0.149	0.000	0.000	0.000	0.000
172	A	181	ARG	1	0.836	0.920	41.196	7.205	7.205	0.000	0.000	0.000	0.000
173	A	182	SER	0	0.042	0.026	42.246	0.144	0.144	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.865	-0.938	43.066	-6.893	-6.893	0.000	0.000	0.000	0.000
175	A	184	PRO	0	-0.034	-0.034	44.947	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.828	-0.898	46.439	-6.514	-6.514	0.000	0.000	0.000	0.000
177	A	186	PRO	0	-0.030	-0.019	45.617	-0.196	-0.196	0.000	0.000	0.000	0.000
178	A	187	LYS	1	0.929	0.962	44.818	6.328	6.328	0.000	0.000	0.000	0.000
179	A	188	ALA	0	0.003	0.021	42.397	-0.132	-0.132	0.000	0.000	0.000	0.000
180	A	189	PRO	0	0.002	0.003	37.464	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	190	ALA	0	0.067	0.014	35.678	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	191	ASN	0	-0.042	-0.035	32.995	0.073	0.073	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.892	0.942	34.637	8.001	8.001	0.000	0.000	0.000	0.000
184	A	193	ALA	0	0.045	0.047	37.669	0.172	0.172	0.000	0.000	0.000	0.000
185	A	194	PHE	0	-0.030	-0.017	37.305	0.151	0.151	0.000	0.000	0.000	0.000
186	A	195	THR	0	-0.004	0.010	37.511	-0.260	-0.260	0.000	0.000	0.000	0.000
187	A	196	GLY	0	0.001	0.000	35.928	0.043	0.043	0.000	0.000	0.000	0.000
188	A	197	PHE	0	-0.024	-0.016	37.015	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	198	ILE	0	0.037	0.025	35.452	-0.178	-0.178	0.000	0.000	0.000	0.000
190	A	199	VAL	0	-0.011	-0.004	38.922	0.191	0.191	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.675	-0.797	41.664	-7.790	-7.790	0.000	0.000	0.000	0.000
192	A	201	ALA	0	-0.031	-0.016	42.833	0.122	0.122	0.000	0.000	0.000	0.000
193	A	202	ASP	-1	-0.913	-0.951	44.633	-6.743	-6.743	0.000	0.000	0.000	0.000
194	A	203	THR	0	-0.061	-0.039	46.237	0.142	0.142	0.000	0.000	0.000	0.000
195	A	204	PRO	0	0.000	-0.009	48.881	0.020	0.020	0.000	0.000	0.000	0.000
196	A	205	GLY	0	0.088	0.032	51.530	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	206	ILE	0	-0.044	-0.009	45.543	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	207	GLN	0	-0.020	-0.003	49.531	0.041	0.041	0.000	0.000	0.000	0.000
199	A	208	ILE	0	0.012	0.004	46.534	-0.112	-0.112	0.000	0.000	0.000	0.000
200	A	209	GLY	0	0.034	0.025	48.358	0.146	0.146	0.000	0.000	0.000	0.000
201	A	210	ARG	1	0.923	0.953	49.432	5.902	5.902	0.000	0.000	0.000	0.000
202	A	211	LYS	1	0.838	0.926	43.805	7.147	7.147	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.891	-0.957	44.968	-6.535	-6.535	0.000	0.000	0.000	0.000
204	A	213	LEU	0	-0.049	-0.020	45.789	-0.113	-0.113	0.000	0.000	0.000	0.000
205	A	214	ASN	0	-0.005	-0.002	41.931	0.132	0.132	0.000	0.000	0.000	0.000
206	A	215	MET	0	-0.003	-0.005	41.844	0.095	0.095	0.000	0.000	0.000	0.000
207	A	216	GLY	0	0.058	0.026	40.230	0.045	0.045	0.000	0.000	0.000	0.000
208	A	217	GLN	0	-0.054	-0.036	34.635	-0.228	-0.228	0.000	0.000	0.000	0.000
209	A	218	ARG	1	0.874	0.932	39.095	7.004	7.004	0.000	0.000	0.000	0.000
210	A	219	CYS	0	0.013	0.046	39.591	0.070	0.070	0.000	0.000	0.000	0.000
211	A	220	SER	0	0.036	0.021	37.967	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.814	-0.885	39.747	-7.023	-7.023	0.000	0.000	0.000	0.000
213	A	222	THR	0	-0.065	-0.050	40.166	-0.279	-0.279	0.000	0.000	0.000	0.000
214	A	223	ARG	1	0.835	0.918	42.174	7.056	7.056	0.000	0.000	0.000	0.000
215	A	224	GLY	0	0.051	0.030	43.908	-0.164	-0.164	0.000	0.000	0.000	0.000
216	A	225	ILE	0	-0.051	-0.034	43.274	0.023	0.023	0.000	0.000	0.000	0.000
217	A	226	VAL	0	-0.003	0.004	47.155	-0.065	-0.065	0.000	0.000	0.000	0.000
218	A	227	PHE	0	-0.017	-0.023	43.492	-0.087	-0.087	0.000	0.000	0.000	0.000
219	A	228	GLU	-1	-0.884	-0.944	49.233	-5.856	-5.856	0.000	0.000	0.000	0.000
220	A	229	ASP	-1	-0.846	-0.933	52.824	-5.810	-5.810	0.000	0.000	0.000	0.000
221	A	230	VAL	0	-0.073	-0.014	47.194	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	231	LYS	1	0.851	0.920	48.920	5.994	5.994	0.000	0.000	0.000	0.000
223	A	232	VAL	0	-0.003	-0.005	43.247	-0.111	-0.111	0.000	0.000	0.000	0.000
224	A	233	PRO	0	0.056	0.047	44.252	0.049	0.049	0.000	0.000	0.000	0.000
225	A	234	LYS	1	0.971	0.968	40.805	7.545	7.545	0.000	0.000	0.000	0.000
226	A	235	GLU	-1	-0.970	-0.991	40.715	-7.553	-7.553	0.000	0.000	0.000	0.000
227	A	236	ASN	0	-0.004	-0.003	39.448	-0.275	-0.275	0.000	0.000	0.000	0.000
228	A	237	VAL	0	-0.037	-0.008	37.903	-0.108	-0.108	0.000	0.000	0.000	0.000
229	A	238	LEU	0	-0.008	0.000	32.549	-0.112	-0.112	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.029	-0.008	29.309	-0.030	-0.030	0.000	0.000	0.000	0.000
231	A	240	GLY	0	0.019	-0.002	33.694	0.109	0.109	0.000	0.000	0.000	0.000
232	A	241	ASP	-1	-0.789	-0.874	37.089	-7.528	-7.528	0.000	0.000	0.000	0.000
233	A	242	GLY	0	0.002	0.012	38.275	-0.109	-0.109	0.000	0.000	0.000	0.000
234	A	243	ALA	0	-0.020	-0.016	33.154	-0.161	-0.161	0.000	0.000	0.000	0.000
235	A	244	GLY	0	0.031	0.004	32.945	-0.337	-0.337	0.000	0.000	0.000	0.000
236	A	245	PHE	0	0.014	0.000	32.556	-0.234	-0.234	0.000	0.000	0.000	0.000
237	A	246	LYS	1	0.956	0.968	26.848	10.988	10.988	0.000	0.000	0.000	0.000
238	A	247	VAL	0	-0.009	0.012	28.341	-0.450	-0.450	0.000	0.000	0.000	0.000
239	A	248	ALA	0	0.061	0.039	29.187	-0.278	-0.278	0.000	0.000	0.000	0.000
240	A	249	MET	0	-0.038	-0.025	27.688	-0.174	-0.174	0.000	0.000	0.000	0.000
241	A	250	GLY	0	-0.004	0.004	24.906	-0.383	-0.383	0.000	0.000	0.000	0.000
242	A	251	ALA	0	0.033	0.016	24.728	-0.538	-0.538	0.000	0.000	0.000	0.000
243	A	252	PHE	0	-0.021	-0.022	25.914	-0.199	-0.199	0.000	0.000	0.000	0.000
244	A	253	ASP	-1	-0.810	-0.874	22.073	-13.376	-13.376	0.000	0.000	0.000	0.000
245	A	254	LYS	1	0.866	0.957	17.931	16.133	16.133	0.000	0.000	0.000	0.000
246	A	255	GLU	-1	-0.759	-0.859	21.681	-12.779	-12.779	0.000	0.000	0.000	0.000
247	A	256	ARG	1	0.825	0.903	23.717	12.149	12.149	0.000	0.000	0.000	0.000
248	A	257	PRO	0	-0.023	-0.012	19.295	0.237	0.237	0.000	0.000	0.000	0.000
249	A	258	VAL	0	0.118	0.047	21.437	-0.056	-0.056	0.000	0.000	0.000	0.000
250	A	259	VAL	0	-0.026	-0.016	23.271	0.400	0.400	0.000	0.000	0.000	0.000
251	A	260	ALA	0	-0.038	-0.027	22.816	0.350	0.350	0.000	0.000	0.000	0.000
252	A	261	ALA	0	0.027	0.014	21.771	0.195	0.195	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.041	0.018	23.648	0.255	0.255	0.000	0.000	0.000	0.000
254	A	263	ALA	0	-0.031	-0.015	27.322	0.353	0.353	0.000	0.000	0.000	0.000
255	A	264	VAL	0	-0.013	-0.011	23.106	0.258	0.258	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.050	0.032	26.160	0.112	0.112	0.000	0.000	0.000	0.000
257	A	266	LEU	0	-0.024	-0.004	27.778	0.289	0.289	0.000	0.000	0.000	0.000
258	A	267	ALA	0	-0.018	-0.012	28.176	0.295	0.295	0.000	0.000	0.000	0.000
259	A	268	GLN	0	0.049	0.024	26.024	-0.197	-0.197	0.000	0.000	0.000	0.000
260	A	269	ARG	1	0.819	0.914	29.060	9.119	9.119	0.000	0.000	0.000	0.000
261	A	270	ALA	0	-0.003	-0.012	32.386	0.287	0.287	0.000	0.000	0.000	0.000
262	A	271	LEU	0	0.006	0.002	28.813	0.250	0.250	0.000	0.000	0.000	0.000
263	A	272	ASP	-1	-0.817	-0.870	30.636	-10.161	-10.161	0.000	0.000	0.000	0.000
264	A	273	GLU	-1	-0.822	-0.912	33.407	-8.381	-8.381	0.000	0.000	0.000	0.000
265	A	274	ALA	0	-0.003	0.002	36.200	0.265	0.265	0.000	0.000	0.000	0.000
266	A	275	THR	0	-0.031	-0.041	33.799	0.170	0.170	0.000	0.000	0.000	0.000
267	A	276	LYS	1	0.874	0.943	34.657	9.113	9.113	0.000	0.000	0.000	0.000
268	A	277	TYR	0	0.063	0.042	38.533	0.261	0.261	0.000	0.000	0.000	0.000
269	A	278	ALA	0	-0.019	-0.019	39.076	0.213	0.213	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.021	-0.016	36.535	0.077	0.077	0.000	0.000	0.000	0.000
271	A	280	GLU	-1	-0.920	-0.946	41.086	-7.182	-7.182	0.000	0.000	0.000	0.000
272	A	281	ARG	1	0.918	0.974	44.391	6.728	6.728	0.000	0.000	0.000	0.000
273	A	282	LYS	1	0.923	0.951	46.117	6.488	6.488	0.000	0.000	0.000	0.000
274	A	283	THR	0	-0.019	-0.017	48.364	0.090	0.090	0.000	0.000	0.000	0.000
275	A	284	PHE	0	0.017	0.003	50.110	-0.048	-0.048	0.000	0.000	0.000	0.000
276	A	285	GLY	0	0.030	0.025	52.306	0.000	0.000	0.000	0.000	0.000	0.000
277	A	286	LYS	1	0.839	0.933	46.368	6.886	6.886	0.000	0.000	0.000	0.000
278	A	287	LEU	0	0.030	0.011	43.219	0.096	0.096	0.000	0.000	0.000	0.000
279	A	288	LEU	0	-0.012	0.001	42.992	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	289	VAL	0	0.033	0.011	38.335	-0.052	-0.052	0.000	0.000	0.000	0.000
281	A	290	GLU	-1	-0.874	-0.938	40.497	-7.149	-7.149	0.000	0.000	0.000	0.000
282	A	291	HIS	0	-0.037	-0.014	43.096	0.092	0.092	0.000	0.000	0.000	0.000
283	A	292	GLN	0	0.029	0.014	40.288	-0.204	-0.204	0.000	0.000	0.000	0.000
284	A	293	ALA	0	0.028	0.016	39.978	-0.222	-0.222	0.000	0.000	0.000	0.000
285	A	294	ILE	0	0.025	0.015	39.851	-0.141	-0.141	0.000	0.000	0.000	0.000
286	A	295	SER	0	-0.029	-0.016	37.367	-0.242	-0.242	0.000	0.000	0.000	0.000
287	A	296	PHE	0	0.002	-0.013	35.599	-0.291	-0.291	0.000	0.000	0.000	0.000
288	A	297	MET	0	0.019	0.023	34.864	-0.245	-0.245	0.000	0.000	0.000	0.000
289	A	298	LEU	0	0.036	0.003	34.330	-0.227	-0.227	0.000	0.000	0.000	0.000
290	A	299	ALA	0	-0.001	0.014	31.300	-0.358	-0.358	0.000	0.000	0.000	0.000
291	A	300	GLU	-1	-0.921	-0.969	30.124	-9.874	-9.874	0.000	0.000	0.000	0.000
292	A	301	MET	0	-0.073	-0.035	30.275	-0.267	-0.267	0.000	0.000	0.000	0.000
293	A	302	ALA	0	0.064	0.022	27.858	-0.335	-0.335	0.000	0.000	0.000	0.000
294	A	303	MET	0	-0.032	-0.019	25.912	-0.438	-0.438	0.000	0.000	0.000	0.000
295	A	304	LYS	1	0.869	0.938	25.218	9.442	9.442	0.000	0.000	0.000	0.000
296	A	305	VAL	0	0.042	0.019	24.862	-0.382	-0.382	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.781	-0.873	21.252	-14.842	-14.842	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.043	-0.017	20.581	-0.870	-0.870	0.000	0.000	0.000	0.000
299	A	308	ALA	0	-0.010	-0.004	20.882	-0.573	-0.573	0.000	0.000	0.000	0.000
300	A	309	ARG	1	0.787	0.886	19.165	13.702	13.702	0.000	0.000	0.000	0.000
301	A	310	MET	0	0.019	0.009	16.124	-1.117	-1.117	0.000	0.000	0.000	0.000
302	A	311	SER	0	-0.103	-0.054	16.462	-0.809	-0.809	0.000	0.000	0.000	0.000
303	A	312	TYR	0	-0.005	-0.047	18.073	-0.850	-0.850	0.000	0.000	0.000	0.000
304	A	313	GLN	0	0.010	0.017	14.298	-1.168	-1.168	0.000	0.000	0.000	0.000
305	A	314	ARG	1	0.860	0.919	11.598	22.582	22.582	0.000	0.000	0.000	0.000
306	A	315	ALA	0	-0.022	-0.022	13.974	-0.852	-0.852	0.000	0.000	0.000	0.000
307	A	316	ALA	0	0.032	0.017	15.758	0.303	0.303	0.000	0.000	0.000	0.000
308	A	317	TRP	0	0.032	0.021	5.843	0.059	0.059	0.000	0.000	0.000	0.000
309	A	318	GLU	-1	-0.819	-0.893	11.257	-26.998	-26.998	0.000	0.000	0.000	0.000
310	A	319	VAL	0	-0.037	-0.022	12.984	-0.120	-0.120	0.000	0.000	0.000	0.000
311	A	320	ASP	-1	-0.789	-0.880	12.918	-18.623	-18.623	0.000	0.000	0.000	0.000
312	A	321	SER	0	-0.059	-0.035	9.338	-2.280	-2.280	0.000	0.000	0.000	0.000
313	A	322	GLY	0	-0.040	-0.019	10.910	-0.607	-0.607	0.000	0.000	0.000	0.000
314	A	323	ARG	1	0.821	0.916	7.195	30.841	30.841	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.871	0.912	14.284	14.592	14.592	0.000	0.000	0.000	0.000
316	A	325	ASN	0	0.006	-0.008	16.520	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	326	THR	0	-0.041	-0.046	17.582	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	327	TYR	0	-0.002	0.001	17.825	0.301	0.301	0.000	0.000	0.000	0.000
319	A	328	TYR	0	0.072	0.017	14.258	0.397	0.397	0.000	0.000	0.000	0.000
320	A	329	ALA	0	0.032	0.025	19.063	0.307	0.307	0.000	0.000	0.000	0.000
321	A	330	SER	0	-0.014	-0.021	21.343	0.435	0.435	0.000	0.000	0.000	0.000
322	A	331	ILE	0	-0.046	-0.024	20.207	0.479	0.479	0.000	0.000	0.000	0.000
323	A	332	ALA	0	0.035	0.021	20.505	0.434	0.434	0.000	0.000	0.000	0.000
324	A	333	LYS	1	0.814	0.900	22.606	11.012	11.012	0.000	0.000	0.000	0.000
325	A	334	ALA	0	-0.050	-0.022	25.843	0.531	0.531	0.000	0.000	0.000	0.000
326	A	335	PHE	0	-0.016	0.001	24.577	0.387	0.387	0.000	0.000	0.000	0.000
327	A	336	ALA	0	0.060	0.024	24.440	0.329	0.329	0.000	0.000	0.000	0.000
328	A	337	GLY	0	0.040	0.022	26.469	0.327	0.327	0.000	0.000	0.000	0.000
329	A	338	ASP	-1	-0.783	-0.856	29.862	-9.601	-9.601	0.000	0.000	0.000	0.000
330	A	339	ILE	0	-0.035	-0.013	27.050	0.370	0.370	0.000	0.000	0.000	0.000
331	A	340	ALA	0	0.023	0.020	29.908	0.210	0.210	0.000	0.000	0.000	0.000
332	A	341	ASN	0	-0.065	-0.055	31.427	0.552	0.552	0.000	0.000	0.000	0.000
333	A	342	GLN	0	-0.001	0.008	32.591	0.121	0.121	0.000	0.000	0.000	0.000
334	A	343	LEU	0	0.046	0.024	30.384	0.210	0.210	0.000	0.000	0.000	0.000
335	A	344	ALA	0	0.011	0.011	34.123	0.186	0.186	0.000	0.000	0.000	0.000
336	A	345	THR	0	-0.003	-0.010	36.610	0.289	0.289	0.000	0.000	0.000	0.000
337	A	346	ASP	-1	-0.901	-0.952	36.226	-8.434	-8.434	0.000	0.000	0.000	0.000
338	A	347	ALA	0	-0.024	-0.016	36.687	0.166	0.166	0.000	0.000	0.000	0.000
339	A	348	VAL	0	-0.014	-0.006	38.669	0.193	0.193	0.000	0.000	0.000	0.000
340	A	349	GLN	0	-0.036	-0.014	41.503	0.229	0.229	0.000	0.000	0.000	0.000
341	A	350	ILE	0	-0.045	-0.030	38.175	0.171	0.171	0.000	0.000	0.000	0.000
342	A	351	LEU	0	0.003	0.003	40.982	0.117	0.117	0.000	0.000	0.000	0.000
343	A	352	GLY	0	-0.015	0.003	44.193	0.203	0.203	0.000	0.000	0.000	0.000
344	A	353	GLY	0	-0.036	-0.030	47.008	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	354	ASN	0	-0.016	-0.008	47.030	0.164	0.164	0.000	0.000	0.000	0.000
346	A	355	GLY	0	0.039	0.010	44.425	-0.070	-0.070	0.000	0.000	0.000	0.000
347	A	356	PHE	0	-0.041	-0.024	44.896	-0.079	-0.079	0.000	0.000	0.000	0.000
348	A	357	ASN	0	-0.012	-0.010	47.235	0.100	0.100	0.000	0.000	0.000	0.000
349	A	358	THR	0	0.007	-0.006	46.732	-0.065	-0.065	0.000	0.000	0.000	0.000
350	A	359	GLU	-1	-0.948	-0.959	46.774	-6.469	-6.469	0.000	0.000	0.000	0.000
351	A	360	TYR	0	-0.020	-0.008	43.868	-0.115	-0.115	0.000	0.000	0.000	0.000
352	A	361	PRO	0	0.000	-0.010	39.362	-0.016	-0.016	0.000	0.000	0.000	0.000
353	A	362	VAL	0	-0.007	0.000	38.667	-0.131	-0.131	0.000	0.000	0.000	0.000
354	A	363	GLU	-1	-0.767	-0.843	40.449	-7.158	-7.158	0.000	0.000	0.000	0.000
355	A	364	LYS	1	0.807	0.839	38.364	8.171	8.171	0.000	0.000	0.000	0.000
356	A	365	LEU	0	0.018	0.013	35.457	-0.102	-0.102	0.000	0.000	0.000	0.000
357	A	366	MET	0	-0.012	-0.002	37.474	-0.152	-0.152	0.000	0.000	0.000	0.000
358	A	367	ARG	1	0.687	0.796	39.725	7.261	7.261	0.000	0.000	0.000	0.000
359	A	368	ASP	-1	-0.804	-0.884	36.422	-8.296	-8.296	0.000	0.000	0.000	0.000
360	A	369	ALA	0	0.025	0.012	34.646	-0.203	-0.203	0.000	0.000	0.000	0.000
361	A	370	LYS	1	0.916	0.974	34.920	8.122	8.122	0.000	0.000	0.000	0.000
362	A	371	ILE	0	0.015	0.003	34.729	-0.031	-0.031	0.000	0.000	0.000	0.000
363	A	372	TYR	0	0.089	0.045	29.614	-0.062	-0.062	0.000	0.000	0.000	0.000
364	A	373	GLN	0	-0.041	-0.019	31.508	-0.033	-0.033	0.000	0.000	0.000	0.000
365	A	374	ILE	0	-0.073	-0.033	33.801	0.092	0.092	0.000	0.000	0.000	0.000
366	A	375	TYR	0	0.010	0.002	31.764	-0.101	-0.101	0.000	0.000	0.000	0.000
367	A	376	GLY	0	0.080	0.036	29.890	-0.270	-0.270	0.000	0.000	0.000	0.000
368	A	377	GLY	0	-0.002	-0.003	29.680	-0.341	-0.341	0.000	0.000	0.000	0.000
369	A	378	THR	0	0.060	0.027	31.698	-0.219	-0.219	0.000	0.000	0.000	0.000
370	A	379	SER	0	0.010	-0.024	31.580	-0.254	-0.254	0.000	0.000	0.000	0.000
371	A	380	GLN	0	0.004	0.013	32.169	-0.300	-0.300	0.000	0.000	0.000	0.000
372	A	381	ILE	0	0.017	0.001	30.858	-0.131	-0.131	0.000	0.000	0.000	0.000
373	A	382	GLN	0	-0.008	0.002	27.721	-0.591	-0.591	0.000	0.000	0.000	0.000
374	A	383	ARG	1	0.842	0.902	28.074	9.795	9.795	0.000	0.000	0.000	0.000
375	A	384	LEU	0	-0.005	0.006	29.542	-0.122	-0.122	0.000	0.000	0.000	0.000
376	A	385	ILE	0	-0.014	0.002	25.106	-0.088	-0.088	0.000	0.000	0.000	0.000
377	A	386	VAL	0	-0.001	-0.006	23.830	-0.318	-0.318	0.000	0.000	0.000	0.000
378	A	387	ALA	0	0.002	0.001	25.257	-0.277	-0.277	0.000	0.000	0.000	0.000
379	A	388	ARG	1	0.852	0.926	24.926	11.606	11.606	0.000	0.000	0.000	0.000
380	A	389	GLU	-1	-0.740	-0.863	21.835	-13.324	-13.324	0.000	0.000	0.000	0.000
381	A	390	HIS	0	-0.054	-0.008	22.709	-0.789	-0.789	0.000	0.000	0.000	0.000
382	A	391	ILE	0	-0.001	-0.023	24.168	-0.118	-0.118	0.000	0.000	0.000	0.000
383	A	392	ASP	-1	-0.940	-0.966	24.121	-11.574	-11.574	0.000	0.000	0.000	0.000
384	A	393	LYS	1	0.914	0.966	19.103	14.695	14.695	0.000	0.000	0.000	0.000
385	A	394	TYR	0	-0.066	-0.031	22.663	-0.257	-0.257	0.000	0.000	0.000	0.000
386	A	395	LYS	1	0.864	0.942	25.528	10.407	10.407	0.000	0.000	0.000	0.000
387	A	396	ASN	-1	-0.939	-0.952	23.399	-11.040	-11.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)