FMO DATABASE

FMODB ID: VN111

Calculation Name: 1A6D-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A6D

Chain ID: B

ChEMBL ID:

UniProt ID: P48424

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	502
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8778726.724167
FMO2-HF: Nuclear repulsion	8586882.136799
FMO2-HF: Total energy	-191844.587368
FMO2-MP2: Total energy	-192399.427669

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:20:LYS)

Summations of interaction energy for fragment #1(A:20:LYS)

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.
-380.873	-375.284	0.157	-2.202	-3.545	-0.015

Interaction energy analysis for fragmet #1(A:20:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.717 / q_NPA : 1.834

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	22	ALA	0	0.108	0.078	3.601	6.999	9.302	0.025	-0.936	-1.392	-0.003
4	A	23	MET	0	0.007	0.016	2.767	2.194	3.848	0.121	-0.642	-1.133	-0.008
5	A	24	LYS	1	0.776	0.873	3.584	89.235	90.008	0.005	-0.212	-0.566	-0.001
498	A	517	ASP	-1	-0.995	-1.008	3.759	-81.441	-81.181	0.003	-0.070	-0.194	0.000
499	A	518	ASP	-1	-0.925	-0.969	3.645	-79.768	-79.169	0.003	-0.342	-0.260	-0.003
6	A	25	GLU	-1	-0.850	-0.922	5.674	-50.968	-50.968	0.000	0.000	0.000	0.000
7	A	26	ASN	0	0.037	0.004	7.298	10.228	10.228	0.000	0.000	0.000	0.000
8	A	27	ILE	0	-0.022	-0.012	7.189	6.079	6.079	0.000	0.000	0.000	0.000
9	A	28	GLU	-1	-0.828	-0.901	8.335	-60.397	-60.397	0.000	0.000	0.000	0.000
10	A	29	ALA	0	0.010	0.005	11.594	4.162	4.162	0.000	0.000	0.000	0.000
11	A	30	ALA	0	0.031	0.015	13.055	3.311	3.311	0.000	0.000	0.000	0.000
12	A	31	ILE	0	-0.021	-0.021	12.898	2.766	2.766	0.000	0.000	0.000	0.000
13	A	32	ALA	0	-0.029	-0.010	15.865	2.421	2.421	0.000	0.000	0.000	0.000
14	A	33	ILE	0	0.022	0.025	17.645	2.015	2.015	0.000	0.000	0.000	0.000
15	A	34	SER	0	0.025	0.000	19.132	1.094	1.094	0.000	0.000	0.000	0.000
16	A	35	ASN	0	-0.051	-0.038	18.217	2.071	2.071	0.000	0.000	0.000	0.000
17	A	36	SER	0	-0.064	-0.026	21.548	1.480	1.480	0.000	0.000	0.000	0.000
18	A	37	VAL	0	0.069	0.038	23.773	1.332	1.332	0.000	0.000	0.000	0.000
19	A	38	ARG	1	0.748	0.833	22.389	27.740	27.740	0.000	0.000	0.000	0.000
20	A	39	SER	0	-0.015	-0.009	25.919	0.644	0.644	0.000	0.000	0.000	0.000
21	A	40	SER	0	0.007	0.006	28.769	0.804	0.804	0.000	0.000	0.000	0.000
22	A	41	LEU	0	-0.010	0.004	28.879	0.607	0.607	0.000	0.000	0.000	0.000
23	A	42	GLY	0	0.096	0.050	31.673	0.070	0.070	0.000	0.000	0.000	0.000
24	A	43	PRO	0	-0.007	-0.023	35.141	0.061	0.061	0.000	0.000	0.000	0.000
25	A	44	ARG	1	0.848	0.927	35.656	16.487	16.487	0.000	0.000	0.000	0.000
26	A	45	GLY	0	0.001	0.036	33.185	-0.373	-0.373	0.000	0.000	0.000	0.000
27	A	46	MET	0	-0.054	-0.037	32.208	0.750	0.750	0.000	0.000	0.000	0.000
28	A	47	ASP	-1	-0.836	-0.927	32.888	-17.835	-17.835	0.000	0.000	0.000	0.000
29	A	48	LYS	1	0.817	0.903	27.605	21.780	21.780	0.000	0.000	0.000	0.000
30	A	49	MET	0	-0.016	-0.003	32.580	0.685	0.685	0.000	0.000	0.000	0.000
31	A	50	LEU	0	-0.032	-0.015	29.127	-0.698	-0.698	0.000	0.000	0.000	0.000
32	A	51	VAL	0	-0.012	-0.012	32.069	0.690	0.690	0.000	0.000	0.000	0.000
33	A	52	ASP	-1	-0.754	-0.866	31.970	-18.885	-18.885	0.000	0.000	0.000	0.000
34	A	53	SER	0	-0.042	-0.042	32.446	0.056	0.056	0.000	0.000	0.000	0.000
35	A	54	LEU	0	-0.094	-0.042	34.158	0.351	0.351	0.000	0.000	0.000	0.000
36	A	55	GLY	0	-0.043	-0.010	36.771	0.532	0.532	0.000	0.000	0.000	0.000
37	A	56	ASP	-1	-0.930	-0.949	37.075	-15.860	-15.860	0.000	0.000	0.000	0.000
38	A	57	ILE	0	-0.053	-0.037	36.557	-0.559	-0.559	0.000	0.000	0.000	0.000
39	A	58	VAL	0	0.013	0.003	34.220	0.488	0.488	0.000	0.000	0.000	0.000
40	A	59	ILE	0	-0.008	-0.015	35.604	-0.486	-0.486	0.000	0.000	0.000	0.000
41	A	60	THR	0	-0.043	-0.053	33.541	0.311	0.311	0.000	0.000	0.000	0.000
42	A	61	ASN	0	0.000	-0.011	34.357	-0.569	-0.569	0.000	0.000	0.000	0.000
43	A	62	ASP	-1	-0.845	-0.904	32.941	-19.337	-19.337	0.000	0.000	0.000	0.000
44	A	63	GLY	0	0.031	0.018	29.278	-0.353	-0.353	0.000	0.000	0.000	0.000
45	A	64	VAL	0	-0.053	-0.031	28.294	-0.787	-0.787	0.000	0.000	0.000	0.000
46	A	65	THR	0	-0.035	-0.039	29.720	-0.155	-0.155	0.000	0.000	0.000	0.000
47	A	66	ILE	0	-0.033	-0.015	26.990	-0.446	-0.446	0.000	0.000	0.000	0.000
48	A	67	LEU	0	-0.029	-0.034	23.710	-0.685	-0.685	0.000	0.000	0.000	0.000
49	A	68	LYS	1	0.838	0.942	25.760	19.082	19.082	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.878	-0.949	28.406	-19.608	-19.608	0.000	0.000	0.000	0.000
51	A	70	MET	0	-0.089	-0.031	23.232	-0.254	-0.254	0.000	0.000	0.000	0.000
52	A	71	ASP	-1	-0.928	-0.959	24.667	-25.912	-25.912	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.027	-0.009	20.046	-1.192	-1.192	0.000	0.000	0.000	0.000
54	A	73	GLU	-1	-0.903	-0.965	18.006	-35.522	-35.522	0.000	0.000	0.000	0.000
55	A	74	HIS	0	0.016	-0.001	11.189	2.077	2.077	0.000	0.000	0.000	0.000
56	A	75	PRO	0	0.019	0.002	12.874	1.209	1.209	0.000	0.000	0.000	0.000
57	A	76	ALA	0	0.008	0.005	11.309	0.923	0.923	0.000	0.000	0.000	0.000
58	A	77	ALA	0	-0.007	0.002	13.413	1.359	1.359	0.000	0.000	0.000	0.000
59	A	78	LYS	1	0.903	0.954	16.683	32.256	32.256	0.000	0.000	0.000	0.000
60	A	79	MET	0	0.000	0.003	15.069	1.263	1.263	0.000	0.000	0.000	0.000
61	A	80	MET	0	-0.067	-0.013	15.865	0.681	0.681	0.000	0.000	0.000	0.000
62	A	81	VAL	0	0.029	0.016	17.517	1.266	1.266	0.000	0.000	0.000	0.000
63	A	82	GLU	-1	-0.944	-0.971	20.289	-26.225	-26.225	0.000	0.000	0.000	0.000
64	A	83	VAL	0	-0.031	-0.022	18.271	1.104	1.104	0.000	0.000	0.000	0.000
65	A	84	SER	0	-0.027	-0.040	19.587	0.606	0.606	0.000	0.000	0.000	0.000
66	A	85	LYS	0	0.009	0.016	21.876	1.352	1.352	0.000	0.000	0.000	0.000
67	A	86	THR	0	-0.019	-0.013	25.083	0.941	0.941	0.000	0.000	0.000	0.000
68	A	87	GLN	0	-0.026	-0.027	25.272	1.150	1.150	0.000	0.000	0.000	0.000
69	A	88	ASP	-1	-0.886	-0.918	28.660	-19.219	-19.219	0.000	0.000	0.000	0.000
70	A	89	SER	0	-0.100	-0.067	31.129	1.035	1.035	0.000	0.000	0.000	0.000
71	A	90	PHE	0	0.028	0.037	29.310	-0.272	-0.272	0.000	0.000	0.000	0.000
72	A	91	VAL	0	-0.031	-0.016	33.341	0.650	0.650	0.000	0.000	0.000	0.000
73	A	92	GLY	0	0.033	0.017	33.930	-0.324	-0.324	0.000	0.000	0.000	0.000
74	A	93	ASP	-1	-0.919	-0.950	31.351	-19.542	-19.542	0.000	0.000	0.000	0.000
75	A	94	GLY	0	0.036	0.012	29.918	-0.751	-0.751	0.000	0.000	0.000	0.000
76	A	95	THR	0	0.025	0.007	26.174	-0.457	-0.457	0.000	0.000	0.000	0.000
77	A	96	THR	0	0.013	0.000	25.791	-1.067	-1.067	0.000	0.000	0.000	0.000
78	A	97	THR	0	-0.031	-0.030	25.757	-1.164	-1.164	0.000	0.000	0.000	0.000
79	A	98	ALA	0	0.016	0.012	23.851	-0.856	-0.856	0.000	0.000	0.000	0.000
80	A	99	VAL	0	0.039	0.027	21.396	-1.504	-1.504	0.000	0.000	0.000	0.000
81	A	100	ILE	0	-0.019	0.008	20.805	-1.770	-1.770	0.000	0.000	0.000	0.000
82	A	101	ILE	0	-0.020	-0.006	21.151	-1.244	-1.244	0.000	0.000	0.000	0.000
83	A	102	ALA	0	0.037	0.020	17.933	-1.325	-1.325	0.000	0.000	0.000	0.000
84	A	103	GLY	0	0.034	0.022	16.632	-2.359	-2.359	0.000	0.000	0.000	0.000
85	A	104	GLY	0	0.001	0.000	16.565	-2.014	-2.014	0.000	0.000	0.000	0.000
86	A	105	LEU	0	-0.014	-0.014	16.026	-1.762	-1.762	0.000	0.000	0.000	0.000
87	A	106	LEU	0	0.038	0.036	11.606	-2.643	-2.643	0.000	0.000	0.000	0.000
88	A	107	GLN	0	-0.031	-0.012	11.992	-3.018	-3.018	0.000	0.000	0.000	0.000
89	A	108	GLN	0	-0.018	-0.025	12.972	-2.236	-2.236	0.000	0.000	0.000	0.000
90	A	109	ALA	0	0.020	0.015	11.047	-0.604	-0.604	0.000	0.000	0.000	0.000
91	A	110	GLN	0	0.023	0.014	6.477	-10.562	-10.562	0.000	0.000	0.000	0.000
92	A	111	GLY	0	-0.014	-0.001	8.770	-3.366	-3.366	0.000	0.000	0.000	0.000
93	A	112	LEU	0	0.007	0.000	10.886	-0.377	-0.377	0.000	0.000	0.000	0.000
94	A	113	ILE	0	0.009	0.000	4.984	-0.201	-0.201	0.000	0.000	0.000	0.000
95	A	114	ASN	0	-0.046	-0.023	5.811	-10.559	-10.559	0.000	0.000	0.000	0.000
96	A	115	GLN	0	-0.049	-0.012	7.551	2.618	2.618	0.000	0.000	0.000	0.000
97	A	116	ASN	0	-0.027	-0.014	7.460	4.482	4.482	0.000	0.000	0.000	0.000
98	A	117	VAL	0	-0.017	0.004	9.359	4.045	4.045	0.000	0.000	0.000	0.000
99	A	118	HIS	0	0.023	0.025	8.815	-2.310	-2.310	0.000	0.000	0.000	0.000
100	A	119	PRO	0	0.105	0.032	6.699	4.367	4.367	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.016	0.001	9.935	2.845	2.845	0.000	0.000	0.000	0.000
102	A	121	VAL	0	0.010	0.007	13.105	1.933	1.933	0.000	0.000	0.000	0.000
103	A	122	ILE	0	-0.016	-0.001	10.414	2.048	2.048	0.000	0.000	0.000	0.000
104	A	123	SER	0	0.014	-0.007	12.649	1.670	1.670	0.000	0.000	0.000	0.000
105	A	124	GLU	-1	-0.913	-0.947	15.159	-28.979	-28.979	0.000	0.000	0.000	0.000
106	A	125	GLY	0	0.007	0.002	17.856	1.611	1.611	0.000	0.000	0.000	0.000
107	A	126	TYR	0	-0.050	-0.053	14.558	1.618	1.618	0.000	0.000	0.000	0.000
108	A	127	ARG	1	0.884	0.916	17.932	30.697	30.697	0.000	0.000	0.000	0.000
109	A	128	MET	0	-0.050	-0.023	21.072	1.228	1.228	0.000	0.000	0.000	0.000
110	A	129	ALA	0	0.005	-0.004	21.858	1.103	1.103	0.000	0.000	0.000	0.000
111	A	130	SER	0	0.061	0.030	22.259	1.273	1.273	0.000	0.000	0.000	0.000
112	A	131	GLU	-1	-0.860	-0.909	24.171	-21.586	-21.586	0.000	0.000	0.000	0.000
113	A	132	GLU	-1	-0.882	-0.928	26.968	-18.580	-18.580	0.000	0.000	0.000	0.000
114	A	133	ALA	0	0.007	-0.005	26.540	0.752	0.752	0.000	0.000	0.000	0.000
115	A	134	LYS	1	0.846	0.919	25.635	23.083	23.083	0.000	0.000	0.000	0.000
116	A	135	ARG	1	0.799	0.892	30.461	18.544	18.544	0.000	0.000	0.000	0.000
117	A	136	VAL	0	-0.052	-0.033	31.413	0.729	0.729	0.000	0.000	0.000	0.000
118	A	137	ILE	0	0.033	0.017	30.118	0.604	0.604	0.000	0.000	0.000	0.000
119	A	138	ASP	-1	-0.813	-0.898	33.983	-16.719	-16.719	0.000	0.000	0.000	0.000
120	A	139	GLU	-1	-0.881	-0.915	36.297	-16.192	-16.192	0.000	0.000	0.000	0.000
121	A	140	ILE	0	-0.116	-0.078	34.668	0.503	0.503	0.000	0.000	0.000	0.000
122	A	141	SER	0	-0.026	0.013	38.343	0.284	0.284	0.000	0.000	0.000	0.000
123	A	142	THR	0	-0.052	-0.026	39.629	0.405	0.405	0.000	0.000	0.000	0.000
124	A	143	LYS	1	0.963	0.976	43.259	13.366	13.366	0.000	0.000	0.000	0.000
125	A	144	ILE	0	-0.004	0.006	44.587	0.151	0.151	0.000	0.000	0.000	0.000
126	A	145	GLY	0	0.008	0.006	47.504	0.110	0.110	0.000	0.000	0.000	0.000
127	A	146	ALA	0	-0.015	-0.028	51.150	0.006	0.006	0.000	0.000	0.000	0.000
128	A	147	ASP	-1	-0.910	-0.945	50.912	-12.007	-12.007	0.000	0.000	0.000	0.000
129	A	148	GLU	-1	-0.812	-0.903	49.986	-12.326	-12.326	0.000	0.000	0.000	0.000
130	A	149	LYS	1	0.831	0.907	49.995	11.405	11.405	0.000	0.000	0.000	0.000
131	A	150	ALA	0	0.022	0.006	51.126	-0.124	-0.124	0.000	0.000	0.000	0.000
132	A	151	LEU	0	-0.012	-0.011	46.372	-0.214	-0.214	0.000	0.000	0.000	0.000
133	A	152	LEU	0	0.015	0.010	45.053	-0.328	-0.328	0.000	0.000	0.000	0.000
134	A	153	LEU	0	0.012	0.010	46.322	-0.223	-0.223	0.000	0.000	0.000	0.000
135	A	154	LYS	1	0.862	0.954	45.641	13.075	13.075	0.000	0.000	0.000	0.000
136	A	155	MET	0	-0.016	0.010	41.973	-0.340	-0.340	0.000	0.000	0.000	0.000
137	A	156	ALA	0	0.037	0.019	42.024	-0.349	-0.349	0.000	0.000	0.000	0.000
138	A	157	GLN	0	0.023	0.011	43.363	-0.277	-0.277	0.000	0.000	0.000	0.000
139	A	158	THR	0	-0.036	-0.020	38.836	-0.189	-0.189	0.000	0.000	0.000	0.000
140	A	159	SER	0	-0.042	-0.010	38.650	-0.248	-0.248	0.000	0.000	0.000	0.000
141	A	160	LEU	0	0.003	-0.007	39.468	-0.220	-0.220	0.000	0.000	0.000	0.000
142	A	161	ASN	0	-0.018	-0.031	41.165	0.173	0.173	0.000	0.000	0.000	0.000
143	A	162	SER	0	-0.053	-0.009	35.665	-0.235	-0.235	0.000	0.000	0.000	0.000
144	A	163	LYS	1	0.931	0.981	35.462	17.184	17.184	0.000	0.000	0.000	0.000
145	A	164	SER	0	0.065	0.035	39.471	0.474	0.474	0.000	0.000	0.000	0.000
146	A	165	ALA	0	-0.006	-0.014	41.961	0.398	0.398	0.000	0.000	0.000	0.000
147	A	166	SER	0	-0.036	-0.017	42.740	0.489	0.489	0.000	0.000	0.000	0.000
148	A	167	VAL	0	-0.034	-0.015	44.741	0.317	0.317	0.000	0.000	0.000	0.000
149	A	168	ALA	0	0.024	0.014	47.741	0.321	0.321	0.000	0.000	0.000	0.000
150	A	169	LYS	1	0.857	0.906	46.139	13.407	13.407	0.000	0.000	0.000	0.000
151	A	170	ASP	-1	-0.867	-0.924	47.686	-12.780	-12.780	0.000	0.000	0.000	0.000
152	A	171	LYS	1	0.884	0.936	50.833	11.667	11.667	0.000	0.000	0.000	0.000
153	A	172	LEU	0	0.031	0.009	46.696	0.090	0.090	0.000	0.000	0.000	0.000
154	A	173	ALA	0	0.003	0.007	47.392	-0.129	-0.129	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.794	-0.878	48.329	-11.805	-11.805	0.000	0.000	0.000	0.000
156	A	175	ILE	0	-0.025	-0.009	50.059	0.067	0.067	0.000	0.000	0.000	0.000
157	A	176	SER	0	0.007	-0.018	46.175	-0.101	-0.101	0.000	0.000	0.000	0.000
158	A	177	TYR	0	-0.034	-0.018	48.227	0.018	0.018	0.000	0.000	0.000	0.000
159	A	178	GLU	-1	-0.858	-0.950	49.963	-11.396	-11.396	0.000	0.000	0.000	0.000
160	A	179	ALA	0	-0.021	0.013	49.509	0.134	0.134	0.000	0.000	0.000	0.000
161	A	180	VAL	0	0.023	0.005	45.904	0.046	0.046	0.000	0.000	0.000	0.000
162	A	181	LYS	1	0.816	0.895	49.226	12.032	12.032	0.000	0.000	0.000	0.000
163	A	182	SER	0	-0.072	-0.038	52.275	0.249	0.249	0.000	0.000	0.000	0.000
164	A	183	VAL	0	-0.054	-0.040	49.214	0.178	0.178	0.000	0.000	0.000	0.000
165	A	184	ALA	0	-0.027	0.011	49.416	-0.105	-0.105	0.000	0.000	0.000	0.000
166	A	185	GLU	-1	-0.868	-0.929	50.217	-11.902	-11.902	0.000	0.000	0.000	0.000
167	A	186	LEU	0	-0.044	-0.023	50.726	-0.204	-0.204	0.000	0.000	0.000	0.000
168	A	187	ARG	1	0.861	0.918	48.667	12.671	12.671	0.000	0.000	0.000	0.000
169	A	188	ASP	-1	-0.905	-0.942	49.866	-12.049	-12.049	0.000	0.000	0.000	0.000
170	A	189	GLY	0	-0.075	-0.043	51.063	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	190	LYS	1	0.901	0.948	44.630	13.553	13.553	0.000	0.000	0.000	0.000
172	A	191	TYR	0	0.004	-0.007	47.300	0.334	0.334	0.000	0.000	0.000	0.000
173	A	192	TYR	0	-0.041	-0.007	45.013	-0.366	-0.366	0.000	0.000	0.000	0.000
174	A	193	VAL	0	0.006	-0.006	44.649	0.341	0.341	0.000	0.000	0.000	0.000
175	A	194	ASP	-1	-0.807	-0.885	44.799	-13.443	-13.443	0.000	0.000	0.000	0.000
176	A	195	PHE	0	0.055	-0.005	42.891	0.143	0.143	0.000	0.000	0.000	0.000
177	A	196	ASP	-1	-0.864	-0.894	45.513	-13.476	-13.476	0.000	0.000	0.000	0.000
178	A	197	ASN	0	-0.040	-0.026	47.787	0.387	0.387	0.000	0.000	0.000	0.000
179	A	198	ILE	0	0.007	0.000	46.632	0.238	0.238	0.000	0.000	0.000	0.000
180	A	199	GLN	0	-0.039	-0.018	47.880	-0.508	-0.508	0.000	0.000	0.000	0.000
181	A	200	VAL	0	-0.009	0.002	45.312	0.235	0.235	0.000	0.000	0.000	0.000
182	A	201	VAL	0	-0.023	-0.015	47.557	-0.110	-0.110	0.000	0.000	0.000	0.000
183	A	202	LYS	1	0.827	0.903	42.938	14.762	14.762	0.000	0.000	0.000	0.000
184	A	203	LYS	1	0.804	0.884	49.276	12.015	12.015	0.000	0.000	0.000	0.000
185	A	204	GLN	0	0.033	0.026	50.434	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	205	GLY	0	-0.013	0.019	52.121	0.235	0.235	0.000	0.000	0.000	0.000
187	A	206	GLY	0	0.010	-0.008	54.700	0.269	0.269	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.014	0.026	53.581	-0.279	-0.279	0.000	0.000	0.000	0.000
189	A	208	ILE	0	0.029	0.003	47.720	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	209	ASP	-1	-0.885	-0.946	51.342	-12.012	-12.012	0.000	0.000	0.000	0.000
191	A	210	ASP	-1	-0.907	-0.944	54.311	-11.106	-11.106	0.000	0.000	0.000	0.000
192	A	211	THR	0	-0.065	-0.025	49.897	0.020	0.020	0.000	0.000	0.000	0.000
193	A	212	GLN	0	-0.047	-0.034	53.136	0.123	0.123	0.000	0.000	0.000	0.000
194	A	213	LEU	0	0.019	0.016	52.542	-0.161	-0.161	0.000	0.000	0.000	0.000
195	A	214	ILE	0	-0.023	-0.017	55.161	0.273	0.273	0.000	0.000	0.000	0.000
196	A	215	ASN	0	0.001	0.001	56.410	-0.268	-0.268	0.000	0.000	0.000	0.000
197	A	216	GLY	0	0.049	0.005	57.095	0.265	0.265	0.000	0.000	0.000	0.000
198	A	217	ILE	0	-0.043	0.000	53.050	-0.234	-0.234	0.000	0.000	0.000	0.000
199	A	218	ILE	0	0.018	0.022	53.997	0.212	0.212	0.000	0.000	0.000	0.000
200	A	219	VAL	0	0.006	-0.015	53.681	-0.275	-0.275	0.000	0.000	0.000	0.000
201	A	220	ASP	-1	-0.819	-0.892	52.399	-11.792	-11.792	0.000	0.000	0.000	0.000
202	A	221	LYS	1	0.794	0.883	53.716	11.582	11.582	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.843	-0.924	57.216	-10.215	-10.215	0.000	0.000	0.000	0.000
204	A	223	LYS	1	0.782	0.887	60.957	9.301	9.301	0.000	0.000	0.000	0.000
205	A	224	VAL	0	-0.055	-0.042	62.205	0.009	0.009	0.000	0.000	0.000	0.000
206	A	225	HIS	0	0.076	0.041	63.849	0.055	0.055	0.000	0.000	0.000	0.000
207	A	226	PRO	0	0.047	0.006	67.521	0.048	0.048	0.000	0.000	0.000	0.000
208	A	227	GLY	0	-0.028	-0.012	69.285	0.061	0.061	0.000	0.000	0.000	0.000
209	A	228	MET	0	-0.021	0.032	67.051	0.055	0.055	0.000	0.000	0.000	0.000
210	A	229	PRO	0	0.011	0.012	70.126	0.007	0.007	0.000	0.000	0.000	0.000
211	A	230	ASP	-1	-0.817	-0.905	68.147	-9.438	-9.438	0.000	0.000	0.000	0.000
212	A	231	VAL	0	-0.037	-0.022	67.450	-0.134	-0.134	0.000	0.000	0.000	0.000
213	A	232	VAL	0	-0.026	-0.003	67.695	0.159	0.159	0.000	0.000	0.000	0.000
214	A	233	LYS	1	0.973	0.971	68.867	8.710	8.710	0.000	0.000	0.000	0.000
215	A	234	ASP	-1	-0.905	-0.952	69.749	-8.825	-8.825	0.000	0.000	0.000	0.000
216	A	235	ALA	0	-0.037	-0.003	65.857	0.063	0.063	0.000	0.000	0.000	0.000
217	A	236	LYS	1	0.953	0.978	66.451	8.715	8.715	0.000	0.000	0.000	0.000
218	A	237	ILE	0	0.012	-0.006	61.150	0.054	0.054	0.000	0.000	0.000	0.000
219	A	238	ALA	0	0.053	0.031	62.925	-0.068	-0.068	0.000	0.000	0.000	0.000
220	A	239	LEU	0	0.011	0.006	55.919	-0.063	-0.063	0.000	0.000	0.000	0.000
221	A	240	LEU	0	-0.022	-0.008	58.853	0.038	0.038	0.000	0.000	0.000	0.000
222	A	241	ASP	-1	-0.822	-0.903	52.900	-12.002	-12.002	0.000	0.000	0.000	0.000
223	A	242	ALA	0	0.006	0.010	55.652	-0.132	-0.132	0.000	0.000	0.000	0.000
224	A	243	PRO	0	-0.058	-0.026	57.861	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	244	LEU	0	-0.014	-0.009	60.088	0.122	0.122	0.000	0.000	0.000	0.000
226	A	245	GLU	-1	-0.873	-0.959	60.396	-10.520	-10.520	0.000	0.000	0.000	0.000
227	A	246	ILE	0	0.021	0.016	64.370	0.028	0.028	0.000	0.000	0.000	0.000
228	A	247	LYS	1	0.847	0.914	61.620	10.023	10.023	0.000	0.000	0.000	0.000
229	A	248	LYS	1	0.949	0.974	63.586	9.774	9.774	0.000	0.000	0.000	0.000
230	A	249	PRO	0	-0.031	-0.022	63.668	-0.143	-0.143	0.000	0.000	0.000	0.000
231	A	250	GLU	-1	-0.808	-0.898	59.629	-10.525	-10.525	0.000	0.000	0.000	0.000
232	A	251	PHE	0	-0.034	-0.002	62.081	-0.076	-0.076	0.000	0.000	0.000	0.000
233	A	252	ASP	-1	-0.899	-0.939	63.912	-9.909	-9.909	0.000	0.000	0.000	0.000
234	A	253	THR	0	-0.057	-0.027	66.126	0.195	0.195	0.000	0.000	0.000	0.000
235	A	254	ASN	0	-0.021	-0.029	68.999	-0.159	-0.159	0.000	0.000	0.000	0.000
236	A	255	LEU	0	0.033	0.026	71.629	0.077	0.077	0.000	0.000	0.000	0.000
237	A	256	ARG	1	0.908	0.962	74.941	8.129	8.129	0.000	0.000	0.000	0.000
238	A	257	ILE	0	-0.012	-0.012	77.921	0.057	0.057	0.000	0.000	0.000	0.000
239	A	258	GLU	-1	-0.891	-0.956	80.836	-7.747	-7.747	0.000	0.000	0.000	0.000
240	A	259	ASP	-1	-0.846	-0.918	84.218	-7.254	-7.254	0.000	0.000	0.000	0.000
241	A	260	PRO	0	0.020	-0.001	84.462	-0.095	-0.095	0.000	0.000	0.000	0.000
242	A	261	SER	0	-0.041	-0.022	84.734	-0.062	-0.062	0.000	0.000	0.000	0.000
243	A	262	MET	0	-0.030	-0.029	81.717	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	263	ILE	0	0.001	0.010	79.490	-0.099	-0.099	0.000	0.000	0.000	0.000
245	A	264	GLN	0	0.007	0.000	79.679	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	265	LYS	1	0.945	0.973	80.553	7.383	7.383	0.000	0.000	0.000	0.000
247	A	266	PHE	0	0.021	0.003	76.392	-0.043	-0.043	0.000	0.000	0.000	0.000
248	A	267	LEU	0	0.057	0.036	74.673	-0.068	-0.068	0.000	0.000	0.000	0.000
249	A	268	ALA	0	0.037	0.020	76.078	-0.072	-0.072	0.000	0.000	0.000	0.000
250	A	269	GLN	0	-0.013	-0.008	75.964	0.053	0.053	0.000	0.000	0.000	0.000
251	A	270	GLU	-1	-0.947	-0.966	71.164	-9.047	-9.047	0.000	0.000	0.000	0.000
252	A	271	GLU	-1	-0.933	-0.975	72.428	-8.479	-8.479	0.000	0.000	0.000	0.000
253	A	272	ASN	0	-0.065	-0.047	74.544	0.008	0.008	0.000	0.000	0.000	0.000
254	A	273	MET	0	0.040	0.032	70.597	-0.067	-0.067	0.000	0.000	0.000	0.000
255	A	274	LEU	0	0.008	0.001	67.500	-0.087	-0.087	0.000	0.000	0.000	0.000
256	A	275	ARG	1	0.899	0.963	70.776	8.247	8.247	0.000	0.000	0.000	0.000
257	A	276	GLU	-1	-0.900	-0.959	72.919	-8.531	-8.531	0.000	0.000	0.000	0.000
258	A	277	MET	0	-0.044	-0.007	67.101	-0.084	-0.084	0.000	0.000	0.000	0.000
259	A	278	VAL	0	-0.010	-0.005	69.254	-0.066	-0.066	0.000	0.000	0.000	0.000
260	A	279	ASP	-1	-0.861	-0.936	70.803	-8.400	-8.400	0.000	0.000	0.000	0.000
261	A	280	LYS	1	0.881	0.945	69.006	9.082	9.082	0.000	0.000	0.000	0.000
262	A	281	ILE	0	0.025	0.017	65.756	0.007	0.007	0.000	0.000	0.000	0.000
263	A	282	LYS	1	0.868	0.929	69.335	8.473	8.473	0.000	0.000	0.000	0.000
264	A	283	SER	0	-0.111	-0.059	72.416	0.077	0.077	0.000	0.000	0.000	0.000
265	A	284	VAL	0	-0.017	0.000	68.093	0.079	0.079	0.000	0.000	0.000	0.000
266	A	285	GLY	0	-0.031	-0.016	70.933	-0.040	-0.040	0.000	0.000	0.000	0.000
267	A	286	ALA	0	-0.045	-0.024	67.259	-0.048	-0.048	0.000	0.000	0.000	0.000
268	A	287	ASN	0	-0.075	-0.037	68.416	0.108	0.108	0.000	0.000	0.000	0.000
269	A	288	VAL	0	0.006	-0.001	63.266	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	289	VAL	0	-0.013	-0.006	63.287	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	290	ILE	0	0.038	0.020	57.489	-0.041	-0.041	0.000	0.000	0.000	0.000
272	A	291	THR	0	0.000	0.005	57.958	-0.112	-0.112	0.000	0.000	0.000	0.000
273	A	292	GLN	0	0.045	0.008	51.521	-0.104	-0.104	0.000	0.000	0.000	0.000
274	A	293	LYS	1	0.910	0.963	53.694	11.381	11.381	0.000	0.000	0.000	0.000
275	A	294	GLY	0	0.022	0.006	56.020	0.009	0.009	0.000	0.000	0.000	0.000
276	A	295	ILE	0	0.000	-0.015	59.038	0.052	0.052	0.000	0.000	0.000	0.000
277	A	296	ASP	-1	-0.787	-0.891	62.748	-9.588	-9.588	0.000	0.000	0.000	0.000
278	A	297	ASP	-1	-0.832	-0.922	65.126	-9.768	-9.768	0.000	0.000	0.000	0.000
279	A	298	MET	0	-0.017	-0.002	67.411	0.146	0.146	0.000	0.000	0.000	0.000
280	A	299	ALA	0	0.023	0.011	66.798	0.114	0.114	0.000	0.000	0.000	0.000
281	A	300	GLN	0	-0.094	-0.062	64.562	0.036	0.036	0.000	0.000	0.000	0.000
282	A	301	HIS	0	-0.031	-0.008	67.985	0.146	0.146	0.000	0.000	0.000	0.000
283	A	302	TYR	0	-0.037	-0.032	71.494	0.159	0.159	0.000	0.000	0.000	0.000
284	A	303	LEU	0	0.026	0.010	66.202	0.085	0.085	0.000	0.000	0.000	0.000
285	A	304	SER	0	0.010	-0.002	70.432	0.112	0.112	0.000	0.000	0.000	0.000
286	A	305	ARG	1	0.794	0.887	71.800	8.705	8.705	0.000	0.000	0.000	0.000
287	A	306	ALA	0	-0.054	-0.016	72.730	0.133	0.133	0.000	0.000	0.000	0.000
288	A	307	GLY	0	-0.023	-0.001	73.735	0.040	0.040	0.000	0.000	0.000	0.000
289	A	308	ILE	0	-0.019	-0.005	67.705	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	309	TYR	0	-0.012	0.008	62.627	-0.119	-0.119	0.000	0.000	0.000	0.000
291	A	310	ALA	0	0.031	-0.004	63.998	-0.080	-0.080	0.000	0.000	0.000	0.000
292	A	311	VAL	0	0.040	0.022	58.315	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	312	ARG	1	0.939	0.983	58.456	10.390	10.390	0.000	0.000	0.000	0.000
294	A	313	ARG	1	0.930	0.973	53.598	11.241	11.241	0.000	0.000	0.000	0.000
295	A	314	VAL	0	0.009	0.013	52.999	-0.184	-0.184	0.000	0.000	0.000	0.000
296	A	315	LYS	1	0.913	0.956	47.072	13.013	13.013	0.000	0.000	0.000	0.000
297	A	316	LYS	1	0.884	0.935	47.046	12.662	12.662	0.000	0.000	0.000	0.000
298	A	317	SER	0	0.077	0.016	45.569	0.069	0.069	0.000	0.000	0.000	0.000
299	A	318	ASP	-1	-0.822	-0.892	47.449	-12.730	-12.730	0.000	0.000	0.000	0.000
300	A	319	MET	0	-0.029	-0.005	50.895	0.205	0.205	0.000	0.000	0.000	0.000
301	A	320	ASP	-1	-0.768	-0.879	48.255	-12.513	-12.513	0.000	0.000	0.000	0.000
302	A	321	LYS	1	0.860	0.935	46.808	13.264	13.264	0.000	0.000	0.000	0.000
303	A	322	LEU	0	0.005	0.004	51.828	0.220	0.220	0.000	0.000	0.000	0.000
304	A	323	ALA	0	0.007	0.031	53.678	0.234	0.234	0.000	0.000	0.000	0.000
305	A	324	LYS	1	0.809	0.878	47.733	13.146	13.146	0.000	0.000	0.000	0.000
306	A	325	ALA	0	0.019	0.015	54.311	0.144	0.144	0.000	0.000	0.000	0.000
307	A	326	THR	0	-0.065	-0.057	56.594	0.257	0.257	0.000	0.000	0.000	0.000
308	A	327	GLY	0	0.005	-0.003	58.292	0.242	0.242	0.000	0.000	0.000	0.000
309	A	328	ALA	0	-0.003	0.013	58.782	0.143	0.143	0.000	0.000	0.000	0.000
310	A	329	SER	0	-0.029	-0.014	57.624	-0.266	-0.266	0.000	0.000	0.000	0.000
311	A	330	ILE	0	-0.052	-0.022	52.835	0.079	0.079	0.000	0.000	0.000	0.000
312	A	331	VAL	0	0.014	0.006	56.786	-0.058	-0.058	0.000	0.000	0.000	0.000
313	A	332	SER	0	-0.011	-0.039	55.145	0.038	0.038	0.000	0.000	0.000	0.000
314	A	333	THR	0	-0.024	-0.021	58.152	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	334	ILE	0	0.024	0.015	61.776	0.079	0.079	0.000	0.000	0.000	0.000
316	A	335	ASP	-1	-0.911	-0.962	64.626	-9.485	-9.485	0.000	0.000	0.000	0.000
317	A	336	GLU	-1	-0.939	-0.971	64.087	-9.275	-9.275	0.000	0.000	0.000	0.000
318	A	337	ILE	0	-0.058	-0.003	63.933	-0.039	-0.039	0.000	0.000	0.000	0.000
319	A	338	SER	0	-0.010	-0.021	65.410	0.214	0.214	0.000	0.000	0.000	0.000
320	A	339	SER	0	0.033	-0.005	66.512	-0.069	-0.069	0.000	0.000	0.000	0.000
321	A	340	SER	0	-0.066	-0.051	64.884	0.033	0.033	0.000	0.000	0.000	0.000
322	A	341	ASP	-1	-0.821	-0.882	62.121	-10.160	-10.160	0.000	0.000	0.000	0.000
323	A	342	LEU	0	-0.054	-0.014	62.118	-0.152	-0.152	0.000	0.000	0.000	0.000
324	A	343	GLY	0	0.028	0.022	61.870	0.017	0.017	0.000	0.000	0.000	0.000
325	A	344	THR	0	-0.109	-0.071	62.715	0.202	0.202	0.000	0.000	0.000	0.000
326	A	345	ALA	0	0.032	0.009	62.685	-0.205	-0.205	0.000	0.000	0.000	0.000
327	A	346	GLU	-1	-0.928	-0.950	64.651	-9.107	-9.107	0.000	0.000	0.000	0.000
328	A	347	ARG	1	0.789	0.869	65.539	9.629	9.629	0.000	0.000	0.000	0.000
329	A	348	VAL	0	0.008	0.006	62.813	-0.197	-0.197	0.000	0.000	0.000	0.000
330	A	349	GLU	-1	-0.828	-0.900	63.724	-9.359	-9.359	0.000	0.000	0.000	0.000
331	A	350	GLN	0	0.011	0.015	63.066	-0.213	-0.213	0.000	0.000	0.000	0.000
332	A	351	VAL	0	-0.002	0.009	60.802	0.175	0.175	0.000	0.000	0.000	0.000
333	A	352	LYS	1	0.869	0.933	61.531	9.910	9.910	0.000	0.000	0.000	0.000
334	A	353	VAL	0	-0.026	-0.009	56.111	0.064	0.064	0.000	0.000	0.000	0.000
335	A	354	GLY	0	0.041	0.022	57.716	-0.184	-0.184	0.000	0.000	0.000	0.000
336	A	355	GLU	-1	-0.978	-0.986	57.453	-10.944	-10.944	0.000	0.000	0.000	0.000
337	A	356	ASP	-1	-0.807	-0.906	55.549	-11.423	-11.423	0.000	0.000	0.000	0.000
338	A	357	TYR	0	-0.035	-0.021	58.735	0.193	0.193	0.000	0.000	0.000	0.000
339	A	358	MET	0	-0.021	0.005	54.037	-0.168	-0.168	0.000	0.000	0.000	0.000
340	A	359	THR	0	-0.030	-0.011	58.329	0.198	0.198	0.000	0.000	0.000	0.000
341	A	360	PHE	0	0.024	-0.001	57.894	-0.232	-0.232	0.000	0.000	0.000	0.000
342	A	361	VAL	0	-0.010	-0.002	58.414	0.237	0.237	0.000	0.000	0.000	0.000
343	A	362	THR	0	0.053	0.004	59.863	-0.236	-0.236	0.000	0.000	0.000	0.000
344	A	363	GLY	0	0.037	0.023	62.283	0.163	0.163	0.000	0.000	0.000	0.000
345	A	364	CYS	0	-0.070	-0.025	58.410	0.154	0.154	0.000	0.000	0.000	0.000
346	A	365	LYS	1	0.935	0.969	61.323	9.893	9.893	0.000	0.000	0.000	0.000
347	A	366	ASN	0	-0.039	-0.007	55.015	0.182	0.182	0.000	0.000	0.000	0.000
348	A	367	PRO	0	-0.001	-0.007	58.427	-0.112	-0.112	0.000	0.000	0.000	0.000
349	A	368	LYS	1	0.890	0.962	54.409	11.015	11.015	0.000	0.000	0.000	0.000
350	A	369	ALA	0	0.005	-0.010	53.900	-0.202	-0.202	0.000	0.000	0.000	0.000
351	A	370	VAL	0	-0.040	-0.003	51.960	0.217	0.217	0.000	0.000	0.000	0.000
352	A	371	SER	0	0.023	-0.006	52.095	-0.265	-0.265	0.000	0.000	0.000	0.000
353	A	372	ILE	0	-0.021	-0.009	48.119	0.164	0.164	0.000	0.000	0.000	0.000
354	A	373	LEU	0	-0.016	0.005	50.720	-0.144	-0.144	0.000	0.000	0.000	0.000
355	A	374	VAL	0	0.018	-0.012	46.803	0.117	0.117	0.000	0.000	0.000	0.000
356	A	375	ARG	1	0.805	0.880	50.127	11.793	11.793	0.000	0.000	0.000	0.000
357	A	376	GLY	0	0.081	0.022	49.536	-0.266	-0.266	0.000	0.000	0.000	0.000
358	A	377	GLU	-1	-0.892	-0.948	50.623	-11.834	-11.834	0.000	0.000	0.000	0.000
359	A	378	THR	0	-0.044	-0.023	46.557	0.139	0.139	0.000	0.000	0.000	0.000
360	A	379	GLU	-1	-0.870	-0.929	44.982	-14.159	-14.159	0.000	0.000	0.000	0.000
361	A	380	HIS	0	0.063	0.018	40.591	0.196	0.196	0.000	0.000	0.000	0.000
362	A	381	VAL	0	-0.056	-0.015	42.726	-0.244	-0.244	0.000	0.000	0.000	0.000
363	A	382	VAL	0	-0.013	-0.012	44.867	-0.132	-0.132	0.000	0.000	0.000	0.000
364	A	383	ASP	-1	-0.821	-0.900	41.490	-15.023	-15.023	0.000	0.000	0.000	0.000
365	A	384	GLU	-1	-0.728	-0.816	38.082	-17.159	-17.159	0.000	0.000	0.000	0.000
366	A	385	MET	0	-0.051	-0.003	41.503	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	386	GLU	-1	-0.873	-0.926	41.837	-15.001	-15.001	0.000	0.000	0.000	0.000
368	A	387	ARG	1	0.948	0.974	36.753	16.522	16.522	0.000	0.000	0.000	0.000
369	A	388	SER	0	0.002	-0.023	39.920	-0.215	-0.215	0.000	0.000	0.000	0.000
370	A	389	ILE	0	-0.015	0.003	41.207	0.055	0.055	0.000	0.000	0.000	0.000
371	A	390	THR	0	0.004	-0.007	39.701	0.186	0.186	0.000	0.000	0.000	0.000
372	A	391	ASP	-1	-0.793	-0.880	36.544	-17.235	-17.235	0.000	0.000	0.000	0.000
373	A	392	SER	0	0.010	-0.012	39.328	0.022	0.022	0.000	0.000	0.000	0.000
374	A	393	LEU	0	-0.031	-0.011	42.235	0.153	0.153	0.000	0.000	0.000	0.000
375	A	394	HIS	1	0.869	0.928	38.437	15.661	15.661	0.000	0.000	0.000	0.000
376	A	395	VAL	0	0.007	0.027	38.060	-0.134	-0.134	0.000	0.000	0.000	0.000
377	A	396	VAL	0	-0.018	-0.017	40.280	0.068	0.068	0.000	0.000	0.000	0.000
378	A	397	ALA	0	0.012	0.005	42.508	0.171	0.171	0.000	0.000	0.000	0.000
379	A	398	SER	0	-0.007	-0.015	38.539	0.055	0.055	0.000	0.000	0.000	0.000
380	A	399	ALA	0	0.047	0.020	40.603	0.051	0.051	0.000	0.000	0.000	0.000
381	A	400	LEU	0	-0.039	-0.012	42.069	0.204	0.204	0.000	0.000	0.000	0.000
382	A	401	GLU	-1	-0.849	-0.916	41.472	-14.545	-14.545	0.000	0.000	0.000	0.000
383	A	402	ASP	-1	-0.861	-0.918	38.689	-15.939	-15.939	0.000	0.000	0.000	0.000
384	A	403	GLY	0	-0.061	-0.033	41.784	0.199	0.199	0.000	0.000	0.000	0.000
385	A	404	ALA	0	-0.071	-0.050	41.006	0.248	0.248	0.000	0.000	0.000	0.000
386	A	405	TYR	0	0.031	0.017	39.933	-0.206	-0.206	0.000	0.000	0.000	0.000
387	A	406	ALA	0	0.028	0.010	36.368	0.045	0.045	0.000	0.000	0.000	0.000
388	A	407	ALA	0	0.011	0.000	38.291	0.215	0.215	0.000	0.000	0.000	0.000
389	A	408	GLY	0	0.117	0.059	36.006	-0.520	-0.520	0.000	0.000	0.000	0.000
390	A	409	GLY	0	0.030	0.000	35.930	0.072	0.072	0.000	0.000	0.000	0.000
391	A	410	GLY	0	0.024	0.010	32.354	-0.062	-0.062	0.000	0.000	0.000	0.000
392	A	411	ALA	0	-0.022	-0.004	33.049	-0.378	-0.378	0.000	0.000	0.000	0.000
393	A	412	THR	0	0.017	-0.004	32.445	-0.087	-0.087	0.000	0.000	0.000	0.000
394	A	413	ALA	0	0.000	0.010	29.039	-0.327	-0.327	0.000	0.000	0.000	0.000
395	A	414	ALA	0	0.036	0.006	29.772	-0.601	-0.601	0.000	0.000	0.000	0.000
396	A	415	GLU	-1	-0.838	-0.899	31.599	-17.519	-17.519	0.000	0.000	0.000	0.000
397	A	416	ILE	0	0.020	0.006	27.432	-0.131	-0.131	0.000	0.000	0.000	0.000
398	A	417	ALA	0	0.011	0.007	27.174	-0.418	-0.418	0.000	0.000	0.000	0.000
399	A	418	PHE	0	-0.028	-0.013	28.135	-0.406	-0.406	0.000	0.000	0.000	0.000
400	A	419	ARG	1	0.839	0.911	30.775	17.651	17.651	0.000	0.000	0.000	0.000
401	A	420	LEU	0	0.016	0.019	24.531	0.019	0.019	0.000	0.000	0.000	0.000
402	A	421	ARG	1	0.845	0.897	24.547	23.660	23.660	0.000	0.000	0.000	0.000
403	A	422	SER	0	-0.061	-0.019	27.480	0.316	0.316	0.000	0.000	0.000	0.000
404	A	423	TYR	0	-0.020	-0.021	25.503	-0.070	-0.070	0.000	0.000	0.000	0.000
405	A	424	ALA	0	0.029	0.016	24.210	-0.085	-0.085	0.000	0.000	0.000	0.000
406	A	425	GLN	0	0.004	0.004	25.999	0.047	0.047	0.000	0.000	0.000	0.000
407	A	426	LYS	1	0.880	0.953	28.408	19.226	19.226	0.000	0.000	0.000	0.000
408	A	427	ILE	0	-0.047	-0.016	24.304	0.193	0.193	0.000	0.000	0.000	0.000
409	A	428	GLY	0	0.071	0.037	24.494	-1.022	-1.022	0.000	0.000	0.000	0.000
410	A	429	GLY	0	-0.030	-0.021	23.115	-0.471	-0.471	0.000	0.000	0.000	0.000
411	A	430	ARG	1	0.874	0.909	12.960	39.371	39.371	0.000	0.000	0.000	0.000
412	A	431	GLN	0	0.038	0.014	18.314	-2.553	-2.553	0.000	0.000	0.000	0.000
413	A	432	GLN	0	0.008	0.016	20.305	0.382	0.382	0.000	0.000	0.000	0.000
414	A	433	LEU	0	0.045	0.019	16.457	-0.035	-0.035	0.000	0.000	0.000	0.000
415	A	434	ALA	0	0.002	0.011	16.509	-0.689	-0.689	0.000	0.000	0.000	0.000
416	A	435	ILE	0	0.008	0.005	17.926	0.295	0.295	0.000	0.000	0.000	0.000
417	A	436	GLU	-1	-0.934	-0.981	21.012	-26.138	-26.138	0.000	0.000	0.000	0.000
418	A	437	LYS	1	0.838	0.917	16.222	33.606	33.606	0.000	0.000	0.000	0.000
419	A	438	PHE	0	0.060	0.031	19.071	-0.216	-0.216	0.000	0.000	0.000	0.000
420	A	439	ALA	0	-0.018	-0.008	20.908	0.783	0.783	0.000	0.000	0.000	0.000
421	A	440	ASP	-1	-0.860	-0.923	20.403	-27.692	-27.692	0.000	0.000	0.000	0.000
422	A	441	ALA	0	0.008	0.008	19.176	0.194	0.194	0.000	0.000	0.000	0.000
423	A	442	ILE	0	0.003	0.011	21.248	0.573	0.573	0.000	0.000	0.000	0.000
424	A	443	GLU	-1	-0.756	-0.858	24.737	-22.599	-22.599	0.000	0.000	0.000	0.000
425	A	444	GLU	-1	-0.792	-0.878	21.223	-27.578	-27.578	0.000	0.000	0.000	0.000
426	A	445	ILE	0	0.013	0.032	24.626	0.457	0.457	0.000	0.000	0.000	0.000
427	A	446	PRO	0	-0.037	-0.035	27.923	0.573	0.573	0.000	0.000	0.000	0.000
428	A	447	ARG	1	0.816	0.913	23.050	26.196	26.196	0.000	0.000	0.000	0.000
429	A	448	ALA	0	0.042	0.030	26.552	0.488	0.488	0.000	0.000	0.000	0.000
430	A	449	LEU	0	-0.010	-0.005	28.205	0.673	0.673	0.000	0.000	0.000	0.000
431	A	450	ALA	0	-0.012	-0.007	30.733	0.676	0.676	0.000	0.000	0.000	0.000
432	A	451	GLU	-1	-0.816	-0.894	25.693	-24.200	-24.200	0.000	0.000	0.000	0.000
433	A	452	ASN	0	-0.037	-0.016	29.933	-0.026	-0.026	0.000	0.000	0.000	0.000
434	A	453	ALA	0	-0.028	-0.021	32.117	0.557	0.557	0.000	0.000	0.000	0.000
435	A	454	GLY	0	-0.040	-0.001	33.540	0.551	0.551	0.000	0.000	0.000	0.000
436	A	455	LEU	0	-0.047	-0.018	34.103	0.430	0.430	0.000	0.000	0.000	0.000
437	A	456	ASP	-1	-0.810	-0.917	30.717	-20.474	-20.474	0.000	0.000	0.000	0.000
438	A	457	PRO	0	0.042	0.008	27.654	0.213	0.213	0.000	0.000	0.000	0.000
439	A	458	ILE	0	-0.061	-0.027	26.325	-0.213	-0.213	0.000	0.000	0.000	0.000
440	A	459	ASP	-1	-0.823	-0.916	29.411	-17.055	-17.055	0.000	0.000	0.000	0.000
441	A	460	ILE	0	0.005	0.009	32.597	0.330	0.330	0.000	0.000	0.000	0.000
442	A	461	LEU	0	0.003	-0.004	27.736	0.252	0.252	0.000	0.000	0.000	0.000
443	A	462	LEU	0	-0.061	-0.026	29.156	0.054	0.054	0.000	0.000	0.000	0.000
444	A	463	LYS	1	0.863	0.940	32.483	17.140	17.140	0.000	0.000	0.000	0.000
445	A	464	LEU	0	0.029	0.022	32.154	0.287	0.287	0.000	0.000	0.000	0.000
446	A	465	ARG	1	0.814	0.866	25.407	22.824	22.824	0.000	0.000	0.000	0.000
447	A	466	ALA	0	-0.025	-0.005	33.320	0.307	0.307	0.000	0.000	0.000	0.000
448	A	467	GLU	-1	-0.871	-0.940	36.439	-15.050	-15.050	0.000	0.000	0.000	0.000
449	A	468	HIS	1	0.780	0.873	34.726	17.845	17.845	0.000	0.000	0.000	0.000
450	A	469	ALA	0	-0.021	-0.005	35.271	0.184	0.184	0.000	0.000	0.000	0.000
451	A	470	LYS	1	0.832	0.916	36.882	16.229	16.229	0.000	0.000	0.000	0.000
452	A	471	GLY	0	0.027	0.022	39.297	0.425	0.425	0.000	0.000	0.000	0.000
453	A	472	ASN	0	-0.037	-0.010	40.325	0.391	0.391	0.000	0.000	0.000	0.000
454	A	473	LYS	1	0.882	0.938	38.373	15.495	15.495	0.000	0.000	0.000	0.000
455	A	474	THR	0	-0.001	-0.025	38.375	-0.479	-0.479	0.000	0.000	0.000	0.000
456	A	475	TYR	0	-0.004	-0.002	39.623	0.105	0.105	0.000	0.000	0.000	0.000
457	A	476	GLY	0	0.015	-0.005	36.796	-0.606	-0.606	0.000	0.000	0.000	0.000
458	A	477	ILE	0	-0.003	0.002	32.713	0.395	0.395	0.000	0.000	0.000	0.000
459	A	478	ASN	0	0.000	-0.010	37.292	-0.181	-0.181	0.000	0.000	0.000	0.000
460	A	479	VAL	0	0.005	-0.008	36.277	0.105	0.105	0.000	0.000	0.000	0.000
461	A	480	PHE	0	-0.080	-0.034	39.162	0.031	0.031	0.000	0.000	0.000	0.000
462	A	481	THR	0	-0.044	-0.037	42.846	0.101	0.101	0.000	0.000	0.000	0.000
463	A	482	GLY	0	0.002	0.006	39.383	0.054	0.054	0.000	0.000	0.000	0.000
464	A	483	GLU	-1	-1.014	-0.993	39.688	-14.373	-14.373	0.000	0.000	0.000	0.000
465	A	484	ILE	0	-0.060	-0.041	36.637	-0.327	-0.327	0.000	0.000	0.000	0.000
466	A	485	GLU	-1	-0.727	-0.818	40.076	-14.030	-14.030	0.000	0.000	0.000	0.000
467	A	486	ASP	-1	-0.791	-0.880	41.658	-14.633	-14.633	0.000	0.000	0.000	0.000
468	A	487	MET	0	0.005	0.019	38.564	0.397	0.397	0.000	0.000	0.000	0.000
469	A	488	VAL	0	0.037	0.015	42.324	0.085	0.085	0.000	0.000	0.000	0.000
470	A	489	LYS	1	0.866	0.933	44.615	13.313	13.313	0.000	0.000	0.000	0.000
471	A	490	ASN	0	-0.085	-0.075	44.049	0.609	0.609	0.000	0.000	0.000	0.000
472	A	491	GLY	0	-0.060	-0.030	45.246	0.174	0.174	0.000	0.000	0.000	0.000
473	A	492	VAL	0	0.033	0.034	39.237	-0.027	-0.027	0.000	0.000	0.000	0.000
474	A	493	ILE	0	-0.067	-0.036	39.932	-0.244	-0.244	0.000	0.000	0.000	0.000
475	A	494	GLU	-1	-0.849	-0.927	34.613	-17.931	-17.931	0.000	0.000	0.000	0.000
476	A	495	PRO	0	0.041	0.007	37.188	0.171	0.171	0.000	0.000	0.000	0.000
477	A	496	ILE	0	-0.049	-0.016	35.804	-0.491	-0.491	0.000	0.000	0.000	0.000
478	A	497	ARG	1	0.785	0.872	34.197	15.627	15.627	0.000	0.000	0.000	0.000
479	A	498	VAL	0	0.036	0.026	31.794	-0.523	-0.523	0.000	0.000	0.000	0.000
480	A	499	GLY	0	0.031	0.010	30.396	-0.683	-0.683	0.000	0.000	0.000	0.000
481	A	500	LYS	1	0.794	0.885	28.904	16.923	16.923	0.000	0.000	0.000	0.000
482	A	501	GLN	0	0.105	0.038	27.811	-0.769	-0.769	0.000	0.000	0.000	0.000
483	A	502	ALA	0	0.033	0.034	26.455	-0.864	-0.864	0.000	0.000	0.000	0.000
484	A	503	ILE	0	-0.049	-0.029	24.145	-1.261	-1.261	0.000	0.000	0.000	0.000
485	A	504	GLU	-1	-0.920	-0.974	22.981	-22.229	-22.229	0.000	0.000	0.000	0.000
486	A	505	SER	0	0.011	-0.001	22.263	-1.009	-1.009	0.000	0.000	0.000	0.000
487	A	506	ALA	0	0.002	0.010	20.235	-1.409	-1.409	0.000	0.000	0.000	0.000
488	A	507	THR	0	-0.023	-0.029	18.459	-1.544	-1.544	0.000	0.000	0.000	0.000
489	A	508	GLU	-1	-0.865	-0.900	17.372	-30.810	-30.810	0.000	0.000	0.000	0.000
490	A	509	ALA	0	0.050	0.031	16.703	-1.745	-1.745	0.000	0.000	0.000	0.000
491	A	510	ALA	0	-0.014	-0.020	14.221	-2.519	-2.519	0.000	0.000	0.000	0.000
492	A	511	ILE	0	-0.048	-0.032	12.618	-3.554	-3.554	0.000	0.000	0.000	0.000
493	A	512	MET	0	-0.033	-0.003	12.464	-2.447	-2.447	0.000	0.000	0.000	0.000
494	A	513	ILE	0	0.022	0.011	9.061	-2.692	-2.692	0.000	0.000	0.000	0.000
495	A	514	LEU	0	-0.022	-0.023	8.320	-5.990	-5.990	0.000	0.000	0.000	0.000
496	A	515	ARG	1	0.869	0.933	8.019	35.806	35.806	0.000	0.000	0.000	0.000
497	A	516	ILE	0	-0.010	0.019	7.418	0.779	0.779	0.000	0.000	0.000	0.000
500	A	519	VAL	0	-0.055	-0.035	6.397	4.652	4.652	0.000	0.000	0.000	0.000
501	A	520	ILE	0	-0.042	-0.013	9.619	0.304	0.304	0.000	0.000	0.000	0.000
502	A	521	ALA	-1	-0.944	-0.960	12.572	-31.620	-31.620	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:20:LYS)