FMO DATABASE

FMODB ID: KKL43

Calculation Name: 1SFF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4'-deoxy-4'-acetylyamino-pyridoxal-5'-phosphate | 1,2-ethanediol

Ligand 3-letter code: IK2 | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SFF

Chain ID: A

ChEMBL ID:

UniProt ID: P22256

Base Structure: X-ray

Registration Date: 2025-10-03

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	425
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7253130.521323
FMO2-HF: Nuclear repulsion	7091827.45886
FMO2-HF: Total energy	-161303.062464
FMO2-MP2: Total energy	-161769.577627

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-131.592	-133.304	18.285	-9.139	-7.434	-0.104

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.739 / q_NPA : 0.860

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	4	ASN	0	0.022	-0.016	3.834	-2.300	-1.017	-0.004	-0.533	-0.746	0.001
5	A	6	GLU	-1	-0.742	-0.854	1.805	-113.893	-118.813	18.217	-7.901	-5.396	-0.100
6	A	7	LEU	0	-0.031	0.003	3.385	4.982	5.361	0.013	-0.082	-0.311	0.000
37	A	38	VAL	0	-0.011	-0.022	3.084	-1.235	-0.698	0.032	-0.121	-0.446	-0.001
38	A	39	GLU	-1	-0.877	-0.925	3.208	-54.671	-53.662	0.027	-0.502	-0.535	-0.004
4	A	5	LYS	1	0.960	0.982	6.458	30.950	30.950	0.000	0.000	0.000	0.000
7	A	8	MET	0	0.021	0.021	6.055	5.508	5.508	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.019	-0.009	8.016	0.324	0.324	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.977	0.993	4.888	44.903	44.903	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.823	0.905	9.712	22.448	22.448	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.080	-0.055	11.778	2.169	2.169	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.036	-0.022	13.206	1.916	1.916	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.009	0.010	13.087	0.837	0.837	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.015	-0.005	12.941	0.818	0.818	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.020	0.021	16.371	0.012	0.012	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.996	0.971	19.250	12.619	12.619	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.007	0.010	20.210	0.214	0.214	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.001	0.011	18.275	0.435	0.435	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.031	0.024	18.491	-0.895	-0.895	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.000	-0.016	13.952	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.013	0.018	17.319	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.082	0.049	15.786	-0.474	-0.474	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.051	-0.015	12.552	-0.671	-0.671	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.000	-0.003	10.144	-2.008	-2.008	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.036	-0.033	6.835	1.417	1.417	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.018	0.003	8.044	-2.618	-2.618	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.924	-0.942	7.026	-34.223	-34.223	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.887	0.929	7.856	28.953	28.953	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.008	-0.010	12.220	-0.291	-0.291	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.910	-0.956	15.620	-14.357	-14.357	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.020	0.020	18.899	0.169	0.169	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.001	0.021	21.845	0.102	0.102	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.789	0.880	16.897	14.113	14.113	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.006	-0.011	13.155	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	36	TRP	0	-0.007	-0.008	10.332	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.756	-0.856	8.244	-33.103	-33.103	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.047	-0.012	5.592	2.957	2.957	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.848	0.929	7.699	24.054	24.054	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.850	-0.933	10.868	-17.473	-17.473	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.074	-0.062	11.392	0.907	0.907	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.011	0.010	16.392	0.169	0.169	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.788	-0.897	19.028	-15.165	-15.165	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.053	0.000	20.739	0.707	0.707	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.019	0.015	21.217	0.566	0.566	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.062	0.035	22.388	0.424	0.424	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.006	-0.014	20.920	0.332	0.332	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.056	-0.034	21.883	0.247	0.247	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.096	0.051	24.967	0.382	0.382	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.058	0.005	23.618	0.444	0.444	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.010	0.015	20.669	0.096	0.096	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.031	0.009	25.309	-0.286	-0.286	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.026	0.010	26.775	0.246	0.246	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.018	0.006	24.136	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	57	HIS	0	-0.088	-0.066	18.125	-0.132	-0.132	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.008	-0.009	17.185	0.158	0.158	0.000	0.000	0.000	0.000
58	A	59	HIS	0	0.033	0.020	21.529	0.026	0.026	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.059	0.010	24.360	0.165	0.165	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.915	0.970	25.942	9.532	9.532	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.030	0.019	26.609	0.134	0.134	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.021	-0.002	22.380	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.056	0.033	25.316	0.080	0.080	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.000	0.000	27.879	0.227	0.227	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.006	-0.001	24.803	0.196	0.196	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.943	-0.980	23.293	-12.439	-12.439	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.004	-0.009	26.961	0.168	0.168	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.013	-0.009	30.193	0.473	0.473	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.013	-0.021	24.322	0.148	0.148	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.858	0.945	26.824	10.996	10.996	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.866	0.958	31.322	9.119	9.119	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.036	0.011	32.405	0.098	0.098	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.023	0.004	27.988	0.064	0.064	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.017	-0.016	30.060	-0.246	-0.246	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.014	-0.016	32.077	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.033	0.002	34.884	0.223	0.223	0.000	0.000	0.000	0.000
77	A	78	PHE	0	0.057	0.040	36.460	0.230	0.230	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.022	-0.002	38.955	0.043	0.043	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.071	-0.023	39.770	0.169	0.169	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.016	-0.008	39.842	0.180	0.180	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.028	0.041	39.562	-0.236	-0.236	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.048	-0.061	35.007	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.878	-0.944	39.772	-7.468	-7.468	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.001	-0.005	35.521	0.037	0.037	0.000	0.000	0.000	0.000
85	A	86	TYR	0	0.043	0.018	36.933	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.013	0.006	38.362	0.031	0.031	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.834	-0.920	39.733	-7.896	-7.896	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.003	-0.003	35.171	0.044	0.044	0.000	0.000	0.000	0.000
89	A	90	CYS	0	-0.055	-0.034	39.253	0.035	0.035	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.927	-0.968	41.799	-6.795	-6.795	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.005	-0.007	40.230	0.118	0.118	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.010	-0.008	37.737	0.043	0.043	0.000	0.000	0.000	0.000
93	A	94	ASN	0	0.015	0.016	41.954	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.041	-0.013	45.292	0.198	0.198	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.931	0.961	41.105	7.594	7.594	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.002	0.017	41.403	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.016	0.007	43.673	0.174	0.174	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.020	-0.014	46.704	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.956	-0.954	50.236	-5.866	-5.866	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.010	-0.013	50.104	0.120	0.120	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.020	0.019	51.849	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.837	0.930	46.780	6.642	6.642	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.780	0.872	46.966	6.306	6.306	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.023	0.003	40.531	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.026	0.009	39.594	0.061	0.061	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.000	0.005	35.714	-0.164	-0.164	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.026	-0.029	34.297	0.088	0.088	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.010	0.001	28.408	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.021	-0.015	28.055	-0.288	-0.288	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.081	0.020	30.388	0.311	0.311	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.002	0.006	31.132	0.158	0.158	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.823	-0.914	32.323	-9.509	-9.509	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.013	0.022	34.774	0.311	0.311	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.046	0.020	36.301	0.289	0.289	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.820	-0.879	36.298	-8.185	-8.185	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.039	-0.051	37.857	0.433	0.433	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.045	0.033	40.582	0.218	0.218	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.001	0.004	42.012	0.231	0.231	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.847	0.926	40.931	7.875	7.875	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.003	0.000	43.678	0.168	0.168	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.045	0.020	46.505	0.171	0.171	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.878	0.957	45.521	6.953	6.953	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.035	-0.010	49.155	0.147	0.147	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.011	-0.014	50.858	0.147	0.147	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.022	-0.030	51.863	0.128	0.128	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.892	0.959	53.755	5.901	5.901	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.848	0.954	52.653	5.836	5.836	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.022	-0.046	49.768	-0.155	-0.155	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.019	0.043	48.612	-0.129	-0.129	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.042	-0.008	45.126	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.031	0.013	46.817	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.034	0.027	41.484	-0.093	-0.093	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.040	0.021	42.235	0.088	0.088	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.013	0.005	41.219	-0.125	-0.125	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.040	-0.019	37.605	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.007	0.016	36.554	-0.221	-0.221	0.000	0.000	0.000	0.000
137	A	138	TYR	0	-0.056	-0.042	29.416	-0.289	-0.289	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.003	-0.013	34.543	0.179	0.179	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.014	-0.016	31.216	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.933	0.954	25.566	11.756	11.756	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.012	-0.013	30.768	-0.188	-0.188	0.000	0.000	0.000	0.000
142	A	143	HIS	0	0.061	0.013	33.335	0.068	0.068	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.057	0.013	36.197	0.120	0.120	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.003	-0.018	34.206	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.034	0.001	31.436	-0.072	-0.072	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.015	0.020	35.503	0.043	0.043	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.004	0.003	38.426	0.124	0.124	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.035	-0.023	33.369	0.016	0.016	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.005	0.023	36.750	0.063	0.063	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.794	0.880	31.878	9.693	9.693	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.058	0.040	34.355	-0.227	-0.227	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.005	0.016	31.277	-0.538	-0.538	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.029	-0.014	27.713	0.119	0.119	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.036	-0.032	27.916	-0.127	-0.127	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.088	0.024	30.347	-0.152	-0.152	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.016	-0.004	30.650	0.267	0.267	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.015	-0.012	31.606	-0.250	-0.250	0.000	0.000	0.000	0.000
158	A	159	MET	0	-0.064	-0.013	29.446	0.101	0.101	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.023	0.025	34.415	0.159	0.159	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.034	-0.018	37.909	-0.095	-0.095	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.015	-0.003	35.517	-0.134	-0.134	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.031	-0.025	39.138	0.177	0.177	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.051	0.031	42.153	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	165	HIS	0	-0.003	-0.008	45.439	-0.109	-0.109	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.013	0.008	42.237	0.029	0.029	0.000	0.000	0.000	0.000
166	A	167	TYR	0	0.015	0.008	45.387	-0.049	-0.049	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.797	0.878	40.690	7.595	7.595	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.047	0.034	46.062	0.137	0.137	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.026	-0.036	45.426	-0.203	-0.203	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.017	-0.034	41.806	0.112	0.112	0.000	0.000	0.000	0.000
171	A	172	PRO	0	-0.020	0.005	44.990	0.028	0.028	0.000	0.000	0.000	0.000
172	A	173	CYS	0	-0.036	-0.018	42.399	-0.183	-0.183	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.061	0.025	45.529	0.015	0.015	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.034	0.002	41.449	0.092	0.092	0.000	0.000	0.000	0.000
175	A	176	HIS	1	0.764	0.857	40.325	7.675	7.675	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.024	0.017	45.703	0.028	0.028	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.033	0.011	45.399	0.129	0.129	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.003	-0.035	48.967	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.820	-0.908	50.508	-6.362	-6.362	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.817	-0.880	52.123	-5.669	-5.669	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.830	-0.885	51.556	-6.049	-6.049	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.013	0.008	49.152	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.012	0.017	50.638	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.000	-0.008	53.452	0.055	0.055	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.100	-0.065	50.061	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	187	ILE	0	0.028	0.014	49.856	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	188	HIS	0	0.039	0.010	52.496	0.055	0.055	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.918	0.974	52.883	6.027	6.027	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.025	0.015	49.164	0.042	0.042	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.002	-0.003	53.534	0.045	0.045	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.920	0.966	56.535	5.255	5.255	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.099	-0.051	55.578	0.099	0.099	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.927	-0.961	52.473	-6.064	-6.064	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.019	-0.018	52.751	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.070	0.055	54.766	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	197	PRO	0	-0.020	-0.034	56.016	-0.091	-0.091	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.975	-0.978	56.304	-5.341	-5.341	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.850	-0.927	54.104	-5.751	-5.751	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.072	-0.035	50.286	-0.173	-0.173	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.001	0.011	49.034	0.074	0.074	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.003	-0.016	46.643	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	ILE	0	0.003	0.008	47.177	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.025	-0.009	40.775	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.020	-0.006	42.376	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.788	-0.869	35.666	-8.901	-8.901	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.014	0.001	39.726	0.110	0.110	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.034	0.002	37.477	0.133	0.133	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.038	-0.004	37.044	-0.173	-0.173	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.039	0.016	32.886	-0.105	-0.105	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.810	-0.885	28.441	-11.258	-11.258	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.047	0.027	31.887	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.000	-0.021	34.386	0.179	0.179	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.008	-0.006	30.961	0.008	0.008	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.056	-0.039	36.378	0.171	0.171	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.021	0.006	40.014	-0.097	-0.097	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.000	-0.002	42.124	0.172	0.172	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.015	-0.040	45.289	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.067	0.012	48.193	0.003	0.003	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.018	0.032	50.020	0.063	0.063	0.000	0.000	0.000	0.000
220	A	221	PHE	0	0.019	-0.001	47.468	0.083	0.083	0.000	0.000	0.000	0.000
221	A	222	MET	0	0.035	0.017	45.113	0.051	0.051	0.000	0.000	0.000	0.000
222	A	223	GLN	0	-0.046	-0.029	49.951	0.146	0.146	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.825	0.886	53.516	5.887	5.887	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.008	0.003	47.994	0.065	0.065	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.764	0.853	51.139	6.148	6.148	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.051	0.028	53.379	0.054	0.054	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.026	-0.004	53.241	0.075	0.075	0.000	0.000	0.000	0.000
228	A	229	CYS	0	-0.065	-0.037	51.666	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.811	-0.891	54.358	-5.772	-5.772	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.944	-0.971	57.304	-5.248	-5.248	0.000	0.000	0.000	0.000
231	A	232	HIS	1	0.824	0.907	56.682	5.534	5.534	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.046	0.038	56.879	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.088	-0.027	50.891	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	235	MET	0	-0.030	-0.016	48.845	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.028	0.010	47.142	-0.112	-0.112	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.014	-0.020	42.127	-0.042	-0.042	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.040	0.023	42.562	-0.073	-0.073	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.800	-0.906	36.720	-8.899	-8.899	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.743	-0.862	37.614	-8.086	-8.086	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.070	-0.025	31.666	-0.259	-0.259	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.047	-0.055	30.082	-0.425	-0.425	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.021	-0.013	32.813	-0.139	-0.139	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.053	0.029	35.771	0.163	0.163	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.036	-0.021	32.816	-0.261	-0.261	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.044	0.017	33.575	-0.268	-0.268	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.710	0.860	28.698	10.513	10.513	0.000	0.000	0.000	0.000
247	A	248	THR	0	0.018	-0.007	34.372	0.049	0.049	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.020	0.018	37.493	0.195	0.195	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.028	-0.004	39.169	0.137	0.137	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.030	-0.015	37.063	-0.251	-0.251	0.000	0.000	0.000	0.000
251	A	252	PHE	0	-0.005	-0.025	38.134	-0.303	-0.303	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.056	0.043	39.951	0.164	0.164	0.000	0.000	0.000	0.000
253	A	254	MET	0	-0.027	-0.037	41.682	0.156	0.156	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.853	-0.932	42.728	-7.256	-7.256	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.048	-0.042	41.452	0.227	0.227	0.000	0.000	0.000	0.000
256	A	257	MET	0	-0.071	-0.019	43.943	0.168	0.168	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.019	0.021	48.160	0.144	0.144	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.033	-0.018	49.787	0.154	0.154	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.029	0.024	48.602	-0.141	-0.141	0.000	0.000	0.000	0.000
260	A	261	PRO	0	-0.003	0.005	44.900	0.115	0.115	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.768	-0.863	47.968	-6.171	-6.171	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.037	-0.019	44.214	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	264	THR	0	0.025	0.018	40.212	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.037	-0.020	37.268	0.040	0.040	0.000	0.000	0.000	0.000
265	A	266	PHE	0	0.014	0.004	34.848	-0.099	-0.099	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.046	-0.006	30.623	-0.062	-0.062	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.836	0.919	26.651	11.647	11.647	0.000	0.000	0.000	0.000
268	A	269	SER	0	0.038	0.001	28.321	-0.201	-0.201	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.044	-0.009	29.318	0.075	0.075	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.030	0.007	28.631	0.201	0.201	0.000	0.000	0.000	0.000
271	A	272	GLY	0	-0.002	0.006	26.960	-0.328	-0.328	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.016	0.006	23.065	-0.372	-0.372	0.000	0.000	0.000	0.000
273	A	274	PHE	0	-0.050	-0.019	22.591	-0.562	-0.562	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.048	-0.038	23.881	0.304	0.304	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.003	0.007	26.538	0.307	0.307	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.023	-0.010	30.239	-0.132	-0.132	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.026	0.006	33.012	0.094	0.094	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.014	0.001	36.837	-0.056	-0.056	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.008	-0.009	40.337	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.043	0.007	43.062	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.869	0.939	46.580	6.129	6.129	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.003	0.006	50.236	-0.049	-0.049	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.867	-0.949	51.248	-5.945	-5.945	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.029	-0.017	49.134	0.037	0.037	0.000	0.000	0.000	0.000
285	A	286	MET	0	-0.054	-0.023	43.592	-0.088	-0.088	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.807	-0.882	48.531	-6.322	-6.322	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.035	0.000	51.097	0.077	0.077	0.000	0.000	0.000	0.000
288	A	289	VAL	0	-0.067	-0.022	46.415	0.035	0.035	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.021	0.017	49.637	0.004	0.004	0.000	0.000	0.000	0.000
290	A	291	PRO	0	0.035	-0.006	48.617	-0.162	-0.162	0.000	0.000	0.000	0.000
291	A	292	GLY	0	0.010	0.013	45.547	0.061	0.061	0.000	0.000	0.000	0.000
292	A	293	GLY	0	-0.017	0.000	44.783	-0.126	-0.126	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.039	-0.030	42.422	-0.146	-0.146	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.033	0.015	39.932	0.101	0.101	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.008	-0.002	35.919	-0.102	-0.102	0.000	0.000	0.000	0.000
296	A	297	THR	0	-0.019	-0.012	32.587	0.085	0.085	0.000	0.000	0.000	0.000
297	A	298	TYR	0	0.008	-0.009	27.342	0.055	0.055	0.000	0.000	0.000	0.000
298	A	299	ALA	0	-0.039	0.002	31.928	-0.152	-0.152	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.088	0.036	33.675	0.188	0.188	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.018	0.020	28.962	0.007	0.007	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.027	0.019	31.604	-0.053	-0.053	0.000	0.000	0.000	0.000
302	A	303	ILE	0	0.019	0.019	25.651	0.099	0.099	0.000	0.000	0.000	0.000
303	A	304	ALA	0	0.015	0.004	28.039	-0.037	-0.037	0.000	0.000	0.000	0.000
304	A	305	CYS	0	-0.049	-0.007	29.220	0.174	0.174	0.000	0.000	0.000	0.000
305	A	306	VAL	0	0.013	0.000	30.202	0.166	0.166	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.003	0.009	27.900	0.068	0.068	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.033	0.010	29.779	0.053	0.053	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.040	-0.010	32.352	0.142	0.142	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.894	-0.926	31.202	-8.845	-8.845	0.000	0.000	0.000	0.000
310	A	311	VAL	0	-0.021	-0.010	29.547	0.069	0.069	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.013	-0.017	32.163	0.165	0.165	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.855	0.935	35.463	8.796	8.796	0.000	0.000	0.000	0.000
313	A	314	VAL	0	-0.016	-0.010	30.715	0.153	0.153	0.000	0.000	0.000	0.000
314	A	315	PHE	0	-0.018	-0.025	32.327	0.069	0.069	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.946	-0.950	35.768	-7.386	-7.386	0.000	0.000	0.000	0.000
316	A	317	GLN	0	-0.030	-0.032	36.247	0.143	0.143	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.878	-0.932	31.171	-9.896	-9.896	0.000	0.000	0.000	0.000
318	A	319	ASN	0	0.038	0.009	35.702	-0.035	-0.035	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.017	-0.005	31.723	-0.029	-0.029	0.000	0.000	0.000	0.000
320	A	321	LEU	0	0.030	0.020	35.627	-0.117	-0.117	0.000	0.000	0.000	0.000
321	A	322	GLN	0	-0.042	-0.019	38.494	0.144	0.144	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.898	0.951	32.947	9.133	9.133	0.000	0.000	0.000	0.000
323	A	324	ALA	0	0.005	0.007	34.830	-0.152	-0.152	0.000	0.000	0.000	0.000
324	A	325	ASN	0	-0.010	-0.012	35.834	-0.038	-0.038	0.000	0.000	0.000	0.000
325	A	326	ASP	-1	-0.866	-0.915	37.223	-7.930	-7.930	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.066	-0.033	30.666	-0.029	-0.029	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.055	0.015	34.937	-0.114	-0.114	0.000	0.000	0.000	0.000
328	A	329	GLN	0	-0.117	-0.065	36.798	0.051	0.051	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.928	0.961	35.049	8.747	8.747	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.023	-0.009	30.791	-0.133	-0.133	0.000	0.000	0.000	0.000
331	A	332	LYS	1	0.919	0.956	34.878	7.937	7.937	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.828	-0.903	38.007	-7.668	-7.668	0.000	0.000	0.000	0.000
333	A	334	GLY	0	-0.019	-0.013	35.783	0.065	0.065	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.023	-0.027	32.522	-0.079	-0.079	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.012	-0.003	36.424	0.039	0.039	0.000	0.000	0.000	0.000
336	A	337	ALA	0	0.031	0.027	38.596	0.078	0.078	0.000	0.000	0.000	0.000
337	A	338	ILE	0	-0.057	-0.022	33.067	-0.014	-0.014	0.000	0.000	0.000	0.000
338	A	339	ALA	0	0.005	-0.010	37.329	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.955	-0.968	39.750	-7.240	-7.240	0.000	0.000	0.000	0.000
340	A	341	LYS	1	0.804	0.896	36.866	8.791	8.791	0.000	0.000	0.000	0.000
341	A	342	HIS	1	0.739	0.856	36.125	8.881	8.881	0.000	0.000	0.000	0.000
342	A	343	PRO	0	0.077	0.032	39.451	-0.060	-0.060	0.000	0.000	0.000	0.000
343	A	344	GLU	-1	-0.762	-0.869	37.215	-8.368	-8.368	0.000	0.000	0.000	0.000
344	A	345	ILE	0	-0.041	-0.018	35.515	-0.147	-0.147	0.000	0.000	0.000	0.000
345	A	346	GLY	0	-0.011	-0.004	38.538	0.216	0.216	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.859	-0.940	39.821	-7.602	-7.602	0.000	0.000	0.000	0.000
347	A	348	VAL	0	-0.010	-0.003	37.719	-0.304	-0.304	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.746	0.862	37.018	8.645	8.645	0.000	0.000	0.000	0.000
349	A	350	GLY	0	0.062	0.012	37.559	-0.280	-0.280	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.027	-0.002	38.578	0.188	0.188	0.000	0.000	0.000	0.000
351	A	352	GLY	0	0.068	0.031	37.613	-0.219	-0.219	0.000	0.000	0.000	0.000
352	A	353	ALA	0	0.042	0.023	32.515	-0.041	-0.041	0.000	0.000	0.000	0.000
353	A	354	MET	0	-0.081	-0.011	32.672	-0.346	-0.346	0.000	0.000	0.000	0.000
354	A	355	ILE	0	-0.026	0.005	33.372	0.248	0.248	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.009	-0.016	32.750	-0.397	-0.397	0.000	0.000	0.000	0.000
356	A	357	ILE	0	0.017	0.023	32.982	0.291	0.291	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.710	-0.808	34.476	-8.545	-8.545	0.000	0.000	0.000	0.000
358	A	359	LEU	0	0.005	0.009	32.351	0.161	0.161	0.000	0.000	0.000	0.000
359	A	360	PHE	0	-0.048	-0.029	36.486	0.045	0.045	0.000	0.000	0.000	0.000
360	A	361	GLU	-1	-0.873	-0.933	38.251	-8.282	-8.282	0.000	0.000	0.000	0.000
361	A	362	ASP	-1	-0.917	-0.962	40.094	-7.425	-7.425	0.000	0.000	0.000	0.000
362	A	363	GLY	0	0.039	0.035	41.538	0.184	0.184	0.000	0.000	0.000	0.000
363	A	364	ASP	-1	-0.829	-0.911	42.992	-6.859	-6.859	0.000	0.000	0.000	0.000
364	A	365	HIS	1	0.854	0.919	43.114	7.168	7.168	0.000	0.000	0.000	0.000
365	A	366	ASN	0	-0.080	-0.045	43.937	-0.077	-0.077	0.000	0.000	0.000	0.000
366	A	367	LYS	1	0.868	0.938	41.067	7.178	7.178	0.000	0.000	0.000	0.000
367	A	368	PRO	0	-0.022	-0.012	37.248	-0.137	-0.137	0.000	0.000	0.000	0.000
368	A	369	ASP	-1	-0.771	-0.883	34.389	-9.507	-9.507	0.000	0.000	0.000	0.000
369	A	370	ALA	0	-0.020	-0.013	31.439	-0.289	-0.289	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.906	0.960	30.207	9.064	9.064	0.000	0.000	0.000	0.000
371	A	372	LEU	0	0.090	0.049	29.614	-0.482	-0.482	0.000	0.000	0.000	0.000
372	A	373	THR	0	-0.028	-0.021	28.920	-0.318	-0.318	0.000	0.000	0.000	0.000
373	A	374	ALA	0	-0.025	-0.026	25.836	-0.444	-0.444	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.843	-0.902	25.086	-11.716	-11.716	0.000	0.000	0.000	0.000
375	A	376	ILE	0	0.001	0.010	25.749	-0.500	-0.500	0.000	0.000	0.000	0.000
376	A	377	VAL	0	-0.021	-0.014	22.039	-0.465	-0.465	0.000	0.000	0.000	0.000
377	A	378	ALA	0	-0.055	-0.027	21.176	-0.818	-0.818	0.000	0.000	0.000	0.000
378	A	379	ARG	1	0.909	0.937	21.302	10.852	10.852	0.000	0.000	0.000	0.000
379	A	380	ALA	0	0.044	0.020	23.061	-0.235	-0.235	0.000	0.000	0.000	0.000
380	A	381	ARG	1	0.853	0.922	15.870	16.814	16.814	0.000	0.000	0.000	0.000
381	A	382	ASP	-1	-0.942	-0.972	18.113	-18.060	-18.060	0.000	0.000	0.000	0.000
382	A	383	LYS	1	0.772	0.862	18.963	11.950	11.950	0.000	0.000	0.000	0.000
383	A	384	GLY	0	-0.017	0.003	17.601	0.028	0.028	0.000	0.000	0.000	0.000
384	A	385	LEU	0	-0.049	-0.018	18.548	-0.035	-0.035	0.000	0.000	0.000	0.000
385	A	386	ILE	0	-0.032	-0.020	16.353	-0.083	-0.083	0.000	0.000	0.000	0.000
386	A	387	LEU	0	0.051	0.026	20.394	0.587	0.587	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.030	-0.021	22.248	-0.638	-0.638	0.000	0.000	0.000	0.000
388	A	389	SER	0	0.052	0.035	25.133	0.265	0.265	0.000	0.000	0.000	0.000
389	A	390	CYS	0	-0.094	-0.023	27.972	-0.181	-0.181	0.000	0.000	0.000	0.000
390	A	391	GLY	0	0.096	0.057	30.705	0.110	0.110	0.000	0.000	0.000	0.000
391	A	392	PRO	0	-0.049	-0.027	33.177	-0.250	-0.250	0.000	0.000	0.000	0.000
392	A	393	TYR	0	0.001	-0.014	34.850	-0.086	-0.086	0.000	0.000	0.000	0.000
393	A	394	TYR	0	-0.049	-0.026	29.868	-0.086	-0.086	0.000	0.000	0.000	0.000
394	A	395	ASN	0	-0.006	-0.003	31.113	-0.347	-0.347	0.000	0.000	0.000	0.000
395	A	396	VAL	0	-0.006	0.017	32.718	0.189	0.189	0.000	0.000	0.000	0.000
396	A	397	LEU	0	0.015	0.008	28.129	-0.457	-0.457	0.000	0.000	0.000	0.000
397	A	398	ARG	1	0.752	0.836	27.568	11.542	11.542	0.000	0.000	0.000	0.000
398	A	399	ILE	0	-0.011	-0.005	28.165	-0.506	-0.506	0.000	0.000	0.000	0.000
399	A	400	LEU	0	-0.028	-0.036	26.460	0.329	0.329	0.000	0.000	0.000	0.000
400	A	401	VAL	0	-0.021	0.020	24.832	-0.222	-0.222	0.000	0.000	0.000	0.000
401	A	402	PRO	0	-0.003	0.009	23.911	0.496	0.496	0.000	0.000	0.000	0.000
402	A	403	LEU	0	-0.011	-0.010	27.085	0.156	0.156	0.000	0.000	0.000	0.000
403	A	404	THR	0	-0.041	-0.030	26.241	0.326	0.326	0.000	0.000	0.000	0.000
404	A	405	ILE	0	-0.014	-0.003	26.302	-0.215	-0.215	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.764	-0.850	24.061	-12.167	-12.167	0.000	0.000	0.000	0.000
406	A	407	ASP	-1	-0.857	-0.950	28.210	-9.319	-9.319	0.000	0.000	0.000	0.000
407	A	408	ALA	0	-0.017	-0.018	27.311	0.069	0.069	0.000	0.000	0.000	0.000
408	A	409	GLN	0	0.058	0.026	22.233	0.140	0.140	0.000	0.000	0.000	0.000
409	A	410	ILE	0	0.011	0.011	26.417	-0.099	-0.099	0.000	0.000	0.000	0.000
410	A	411	ARG	1	0.921	0.962	29.699	9.042	9.042	0.000	0.000	0.000	0.000
411	A	412	GLN	0	0.036	0.023	21.138	0.235	0.235	0.000	0.000	0.000	0.000
412	A	413	GLY	0	0.020	0.006	25.990	-0.211	-0.211	0.000	0.000	0.000	0.000
413	A	414	LEU	0	-0.032	-0.010	26.897	0.016	0.016	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.840	-0.903	28.663	-10.090	-10.090	0.000	0.000	0.000	0.000
415	A	416	ILE	0	-0.009	-0.004	22.553	-0.030	-0.030	0.000	0.000	0.000	0.000
416	A	417	ILE	0	0.020	0.007	26.799	-0.048	-0.048	0.000	0.000	0.000	0.000
417	A	418	SER	0	-0.011	-0.001	29.179	0.214	0.214	0.000	0.000	0.000	0.000
418	A	419	GLN	0	0.002	-0.014	27.040	-0.340	-0.340	0.000	0.000	0.000	0.000
419	A	420	CYS	0	-0.091	-0.032	26.394	-0.206	-0.206	0.000	0.000	0.000	0.000
420	A	421	PHE	0	0.042	-0.007	28.838	0.041	0.041	0.000	0.000	0.000	0.000
421	A	422	ASP	-1	-0.807	-0.870	32.545	-8.850	-8.850	0.000	0.000	0.000	0.000
422	A	423	GLU	-1	-0.853	-0.920	27.388	-11.766	-11.766	0.000	0.000	0.000	0.000
423	A	424	ALA	0	-0.054	-0.029	30.309	-0.137	-0.137	0.000	0.000	0.000	0.000
424	A	425	LYS	1	0.757	0.875	31.643	8.471	8.471	0.000	0.000	0.000	0.000
425	A	426	GLN	-1	-0.965	-0.960	31.587	-9.052	-9.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)