FMO DATABASE

FMODB ID: 744KK

Calculation Name: 6SNU-C-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | cysteinesulfonic acid | 1,2-ethanediol

Ligand 3-letter code: PLP | OCS | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6SNU

Chain ID: C

ChEMBL ID:

UniProt ID: A0A1R0

Base Structure: X-ray

Registration Date: 2025-10-06

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	455
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8562730.65462
FMO2-HF: Nuclear repulsion	8383383.002375
FMO2-HF: Total energy	-179347.652245
FMO2-MP2: Total energy	-179865.354543

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(C:5:ARG)

Summations of interaction energy for fragment #1(C:5:ARG)

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.
-196.419	-184.423	9.011	-7.499	-13.506	-0.08

Interaction energy analysis for fragmet #1(C:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.773 / q_NPA : 1.890

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	C	7	THR	0	0.072	0.013	3.360	-9.459	-7.293	0.021	-0.985	-1.202	-0.003
5	C	9	GLN	0	0.079	0.040	2.250	-27.642	-25.373	6.114	-3.501	-4.882	-0.041
6	C	10	TRP	0	-0.002	-0.014	2.893	-20.124	-14.041	1.903	-2.493	-5.492	-0.032
7	C	11	ARG	1	0.898	0.950	4.147	54.116	54.237	0.002	-0.032	-0.090	0.000
9	C	13	LEU	0	-0.049	-0.033	2.530	-1.533	-0.176	0.971	-0.488	-1.840	-0.004
4	C	8	SER	0	0.017	0.017	5.938	2.139	2.139	0.000	0.000	0.000	0.000
8	C	12	GLU	-1	-0.930	-0.955	6.869	-57.791	-57.791	0.000	0.000	0.000	0.000
10	C	14	ASP	-1	-0.846	-0.909	6.460	-43.079	-43.079	0.000	0.000	0.000	0.000
11	C	15	ALA	0	0.042	0.015	8.508	3.702	3.702	0.000	0.000	0.000	0.000
12	C	16	ALA	0	-0.042	-0.008	9.710	3.399	3.399	0.000	0.000	0.000	0.000
13	C	17	HIS	0	-0.038	-0.019	7.918	4.479	4.479	0.000	0.000	0.000	0.000
14	C	18	HIS	0	-0.104	-0.046	10.620	4.125	4.125	0.000	0.000	0.000	0.000
15	C	19	LEU	0	0.021	0.010	12.548	1.025	1.025	0.000	0.000	0.000	0.000
16	C	20	HIS	1	0.860	0.918	12.216	40.074	40.074	0.000	0.000	0.000	0.000
17	C	21	PRO	0	0.050	0.009	16.949	1.351	1.351	0.000	0.000	0.000	0.000
18	C	22	PHE	0	-0.016	-0.007	20.355	-0.435	-0.435	0.000	0.000	0.000	0.000
19	C	23	THR	0	-0.024	-0.015	17.668	-0.233	-0.233	0.000	0.000	0.000	0.000
20	C	24	ASP	-1	-0.781	-0.848	21.000	-25.666	-25.666	0.000	0.000	0.000	0.000
21	C	25	THR	0	0.022	-0.015	16.174	-0.833	-0.833	0.000	0.000	0.000	0.000
22	C	26	ALA	0	-0.004	0.017	17.444	-1.569	-1.569	0.000	0.000	0.000	0.000
23	C	27	SER	0	-0.019	-0.044	19.072	-0.749	-0.749	0.000	0.000	0.000	0.000
24	C	28	LEU	0	-0.038	-0.019	14.317	-0.698	-0.698	0.000	0.000	0.000	0.000
25	C	29	ASN	0	-0.040	-0.036	14.208	-2.604	-2.604	0.000	0.000	0.000	0.000
26	C	30	GLN	0	-0.027	0.001	15.024	-1.986	-1.986	0.000	0.000	0.000	0.000
27	C	31	ALA	0	-0.033	-0.008	16.781	-0.013	-0.013	0.000	0.000	0.000	0.000
28	C	32	GLY	0	0.008	0.006	12.553	-1.414	-1.414	0.000	0.000	0.000	0.000
29	C	33	ALA	0	0.013	0.009	10.283	0.950	0.950	0.000	0.000	0.000	0.000
30	C	34	ARG	1	0.769	0.864	10.763	31.847	31.847	0.000	0.000	0.000	0.000
31	C	35	VAL	0	-0.001	0.000	5.817	0.707	0.707	0.000	0.000	0.000	0.000
32	C	36	MET	0	0.022	0.012	9.205	-0.471	-0.471	0.000	0.000	0.000	0.000
33	C	37	THR	0	-0.052	-0.031	7.812	-1.931	-1.931	0.000	0.000	0.000	0.000
34	C	38	ARG	1	0.878	0.949	10.273	38.206	38.206	0.000	0.000	0.000	0.000
35	C	39	GLY	0	0.039	0.019	13.585	0.617	0.617	0.000	0.000	0.000	0.000
36	C	40	GLU	-1	-0.923	-0.953	17.347	-30.425	-30.425	0.000	0.000	0.000	0.000
37	C	41	GLY	0	0.066	0.040	20.472	0.495	0.495	0.000	0.000	0.000	0.000
38	C	42	VAL	0	0.000	0.000	23.962	-0.165	-0.165	0.000	0.000	0.000	0.000
39	C	43	TYR	0	-0.050	-0.060	20.575	-0.311	-0.311	0.000	0.000	0.000	0.000
40	C	44	LEU	0	-0.005	-0.008	16.415	-0.843	-0.843	0.000	0.000	0.000	0.000
41	C	45	TRP	0	-0.038	-0.037	13.614	0.784	0.784	0.000	0.000	0.000	0.000
42	C	46	ASP	-1	-0.703	-0.832	11.598	-42.454	-42.454	0.000	0.000	0.000	0.000
43	C	47	SER	0	-0.068	-0.069	6.980	0.576	0.576	0.000	0.000	0.000	0.000
44	C	48	GLU	-1	-0.908	-0.913	9.015	-54.897	-54.897	0.000	0.000	0.000	0.000
45	C	49	GLY	0	-0.017	0.002	11.701	2.223	2.223	0.000	0.000	0.000	0.000
46	C	50	ASN	0	-0.042	-0.021	12.979	4.789	4.789	0.000	0.000	0.000	0.000
47	C	51	LYS	1	0.915	0.977	15.821	25.510	25.510	0.000	0.000	0.000	0.000
48	C	52	ILE	0	-0.046	-0.030	15.715	1.057	1.057	0.000	0.000	0.000	0.000
49	C	53	ILE	0	0.051	0.024	19.795	-0.104	-0.104	0.000	0.000	0.000	0.000
50	C	54	ASP	-1	-0.759	-0.867	21.315	-26.848	-26.848	0.000	0.000	0.000	0.000
51	C	55	GLY	0	0.049	0.017	23.121	0.812	0.812	0.000	0.000	0.000	0.000
52	C	56	MET	0	-0.045	-0.014	23.979	1.217	1.217	0.000	0.000	0.000	0.000
53	C	57	ALA	0	0.028	0.037	24.387	0.235	0.235	0.000	0.000	0.000	0.000
54	C	58	GLY	0	0.073	0.027	20.837	0.116	0.116	0.000	0.000	0.000	0.000
55	C	59	LEU	0	-0.064	-0.046	21.789	-0.200	-0.200	0.000	0.000	0.000	0.000
56	C	60	CYS	0	-0.031	-0.017	24.138	1.008	1.008	0.000	0.000	0.000	0.000
57	C	61	CYS	0	-0.078	-0.024	23.367	0.405	0.405	0.000	0.000	0.000	0.000
58	C	62	VAL	0	0.039	0.026	21.947	0.572	0.572	0.000	0.000	0.000	0.000
59	C	63	ASN	0	0.001	-0.007	25.397	-0.318	-0.318	0.000	0.000	0.000	0.000
60	C	64	VAL	0	0.030	0.004	26.811	0.407	0.407	0.000	0.000	0.000	0.000
61	C	65	GLY	0	0.016	0.016	24.925	-0.019	-0.019	0.000	0.000	0.000	0.000
62	C	66	TYR	0	-0.051	-0.035	19.705	-0.762	-0.762	0.000	0.000	0.000	0.000
63	C	67	GLY	0	0.021	0.005	20.740	0.309	0.309	0.000	0.000	0.000	0.000
64	C	68	ARG	1	0.738	0.814	21.700	21.549	21.549	0.000	0.000	0.000	0.000
65	C	69	LYS	1	0.951	0.959	20.395	26.996	26.996	0.000	0.000	0.000	0.000
66	C	70	ASP	-1	-0.779	-0.861	23.549	-22.401	-22.401	0.000	0.000	0.000	0.000
67	C	71	PHE	0	0.040	0.018	24.654	0.235	0.235	0.000	0.000	0.000	0.000
68	C	72	ALA	0	-0.008	-0.002	21.182	-0.159	-0.159	0.000	0.000	0.000	0.000
69	C	73	GLU	-1	-0.804	-0.860	23.088	-23.351	-23.351	0.000	0.000	0.000	0.000
70	C	74	ALA	0	-0.009	-0.005	25.809	0.367	0.367	0.000	0.000	0.000	0.000
71	C	75	ALA	0	-0.010	-0.017	22.935	0.341	0.341	0.000	0.000	0.000	0.000
72	C	76	ARG	1	0.733	0.821	22.808	23.683	23.683	0.000	0.000	0.000	0.000
73	C	77	ARG	1	0.888	0.936	24.275	18.957	18.957	0.000	0.000	0.000	0.000
74	C	78	GLN	0	0.001	0.001	27.238	0.749	0.749	0.000	0.000	0.000	0.000
75	C	79	MET	0	-0.045	-0.036	19.957	-0.149	-0.149	0.000	0.000	0.000	0.000
76	C	80	GLU	-1	-0.865	-0.928	24.766	-24.192	-24.192	0.000	0.000	0.000	0.000
77	C	81	GLU	-1	-0.914	-0.926	26.654	-18.209	-18.209	0.000	0.000	0.000	0.000
78	C	82	LEU	0	-0.043	-0.036	28.982	0.638	0.638	0.000	0.000	0.000	0.000
79	C	83	PRO	0	0.019	0.024	24.284	-0.018	-0.018	0.000	0.000	0.000	0.000
80	C	84	PHE	0	-0.043	-0.049	25.829	-0.377	-0.377	0.000	0.000	0.000	0.000
81	C	85	TYR	0	0.014	0.009	27.811	0.469	0.469	0.000	0.000	0.000	0.000
82	C	86	ASN	0	0.019	0.025	31.139	0.195	0.195	0.000	0.000	0.000	0.000
83	C	87	THR	0	0.018	0.004	32.636	0.414	0.414	0.000	0.000	0.000	0.000
84	C	88	PHE	0	0.004	0.014	32.471	0.424	0.424	0.000	0.000	0.000	0.000
85	C	89	PHE	0	-0.032	-0.014	34.777	0.430	0.430	0.000	0.000	0.000	0.000
86	C	90	LYS	1	0.938	0.957	38.976	13.630	13.630	0.000	0.000	0.000	0.000
87	C	91	THR	0	-0.027	-0.007	36.321	0.292	0.292	0.000	0.000	0.000	0.000
88	C	92	THR	0	0.014	-0.008	36.924	-0.319	-0.319	0.000	0.000	0.000	0.000
89	C	93	HIS	0	0.009	0.008	32.167	0.130	0.130	0.000	0.000	0.000	0.000
90	C	94	PRO	0	0.084	0.024	35.051	0.077	0.077	0.000	0.000	0.000	0.000
91	C	95	ALA	0	0.045	0.041	31.751	0.229	0.229	0.000	0.000	0.000	0.000
92	C	96	VAL	0	-0.001	0.002	33.731	-0.021	-0.021	0.000	0.000	0.000	0.000
93	C	97	VAL	0	-0.034	0.008	35.060	0.342	0.342	0.000	0.000	0.000	0.000
94	C	98	GLU	-1	-0.900	-0.957	36.239	-15.533	-15.533	0.000	0.000	0.000	0.000
95	C	99	LEU	0	-0.036	-0.005	32.235	0.119	0.119	0.000	0.000	0.000	0.000
96	C	100	SER	0	-0.029	-0.031	36.113	0.120	0.120	0.000	0.000	0.000	0.000
97	C	101	SER	0	-0.005	0.009	38.959	0.396	0.396	0.000	0.000	0.000	0.000
98	C	102	LEU	0	-0.002	0.007	35.880	0.192	0.192	0.000	0.000	0.000	0.000
99	C	103	LEU	0	-0.017	-0.028	34.946	0.008	0.008	0.000	0.000	0.000	0.000
100	C	104	ALA	0	-0.005	0.014	39.147	0.163	0.163	0.000	0.000	0.000	0.000
101	C	105	GLU	-1	-0.909	-0.936	42.227	-14.382	-14.382	0.000	0.000	0.000	0.000
102	C	106	VAL	0	-0.036	-0.010	38.266	0.118	0.118	0.000	0.000	0.000	0.000
103	C	107	THR	0	-0.080	-0.042	40.075	-0.023	-0.023	0.000	0.000	0.000	0.000
104	C	108	PRO	0	-0.049	-0.026	42.625	0.264	0.264	0.000	0.000	0.000	0.000
105	C	109	ALA	0	0.073	0.027	46.112	-0.048	-0.048	0.000	0.000	0.000	0.000
106	C	110	GLY	0	-0.010	-0.001	48.948	0.105	0.105	0.000	0.000	0.000	0.000
107	C	111	PHE	0	-0.046	-0.036	43.393	-0.026	-0.026	0.000	0.000	0.000	0.000
108	C	112	ASP	-1	-0.871	-0.933	44.088	-13.122	-13.122	0.000	0.000	0.000	0.000
109	C	113	ARG	1	0.908	0.952	42.872	13.099	13.099	0.000	0.000	0.000	0.000
110	C	114	VAL	0	0.025	0.019	36.720	-0.003	-0.003	0.000	0.000	0.000	0.000
111	C	115	PHE	0	-0.011	-0.005	34.965	0.096	0.096	0.000	0.000	0.000	0.000
112	C	116	TYR	0	0.025	-0.010	32.226	-0.412	-0.412	0.000	0.000	0.000	0.000
113	C	117	THR	0	-0.058	-0.030	30.605	-0.083	-0.083	0.000	0.000	0.000	0.000
114	C	118	ASN	0	0.017	-0.014	24.995	-0.419	-0.419	0.000	0.000	0.000	0.000
115	C	119	SER	0	0.022	0.006	25.776	-0.649	-0.649	0.000	0.000	0.000	0.000
116	C	120	GLY	0	0.081	0.038	27.612	0.709	0.709	0.000	0.000	0.000	0.000
117	C	121	SER	0	0.031	0.012	27.437	0.713	0.713	0.000	0.000	0.000	0.000
118	C	122	GLU	-1	-0.778	-0.857	27.318	-20.742	-20.742	0.000	0.000	0.000	0.000
119	C	123	SER	0	-0.039	-0.003	31.026	0.704	0.704	0.000	0.000	0.000	0.000
120	C	124	VAL	0	0.043	0.028	33.393	0.670	0.670	0.000	0.000	0.000	0.000
121	C	125	ASP	-1	-0.773	-0.871	33.439	-17.507	-17.507	0.000	0.000	0.000	0.000
122	C	126	THR	0	-0.035	-0.037	34.337	0.459	0.459	0.000	0.000	0.000	0.000
123	C	127	MET	0	0.013	0.020	36.826	0.633	0.633	0.000	0.000	0.000	0.000
124	C	128	ILE	0	0.013	0.012	37.074	0.508	0.508	0.000	0.000	0.000	0.000
125	C	129	ARG	1	0.818	0.894	37.760	15.950	15.950	0.000	0.000	0.000	0.000
126	C	130	MET	0	-0.042	-0.008	39.508	0.367	0.367	0.000	0.000	0.000	0.000
127	C	131	VAL	0	0.021	0.011	42.905	0.407	0.407	0.000	0.000	0.000	0.000
128	C	132	ARG	1	0.837	0.915	42.906	14.495	14.495	0.000	0.000	0.000	0.000
129	C	133	ARG	1	0.919	0.962	44.973	13.042	13.042	0.000	0.000	0.000	0.000
130	C	134	TYR	0	0.061	0.032	46.741	0.302	0.302	0.000	0.000	0.000	0.000
131	C	135	TRP	0	0.009	-0.006	48.798	0.429	0.429	0.000	0.000	0.000	0.000
132	C	136	ASP	-1	-0.832	-0.906	48.775	-12.253	-12.253	0.000	0.000	0.000	0.000
133	C	137	VAL	0	-0.051	-0.007	50.257	0.245	0.245	0.000	0.000	0.000	0.000
134	C	138	GLN	0	-0.074	-0.028	52.406	0.397	0.397	0.000	0.000	0.000	0.000
135	C	139	GLY	0	0.005	0.012	55.019	0.225	0.225	0.000	0.000	0.000	0.000
136	C	140	LYS	1	0.884	0.945	54.288	10.988	10.988	0.000	0.000	0.000	0.000
137	C	141	PRO	0	0.056	0.023	52.269	-0.237	-0.237	0.000	0.000	0.000	0.000
138	C	142	GLU	-1	-0.846	-0.922	51.551	-11.384	-11.384	0.000	0.000	0.000	0.000
139	C	143	LYS	1	0.770	0.918	51.976	11.543	11.543	0.000	0.000	0.000	0.000
140	C	144	LYS	1	0.719	0.834	47.296	12.331	12.331	0.000	0.000	0.000	0.000
141	C	145	THR	0	-0.004	-0.005	46.421	-0.413	-0.413	0.000	0.000	0.000	0.000
142	C	146	LEU	0	-0.039	-0.009	41.794	0.138	0.138	0.000	0.000	0.000	0.000
143	C	147	ILE	0	0.003	0.001	44.792	-0.102	-0.102	0.000	0.000	0.000	0.000
144	C	148	GLY	0	0.069	0.045	41.510	-0.084	-0.084	0.000	0.000	0.000	0.000
145	C	149	ARG	1	0.859	0.903	40.216	15.166	15.166	0.000	0.000	0.000	0.000
146	C	150	TRP	0	0.038	0.019	39.664	-0.617	-0.617	0.000	0.000	0.000	0.000
147	C	151	ASN	0	-0.081	-0.070	36.298	-0.248	-0.248	0.000	0.000	0.000	0.000
148	C	152	GLY	0	0.009	0.028	37.054	-0.164	-0.164	0.000	0.000	0.000	0.000
149	C	153	TYR	0	-0.049	-0.033	27.851	-0.291	-0.291	0.000	0.000	0.000	0.000
150	C	154	HIS	0	-0.012	-0.030	33.814	0.410	0.410	0.000	0.000	0.000	0.000
151	C	155	GLY	0	0.014	0.005	29.806	0.022	0.022	0.000	0.000	0.000	0.000
152	C	156	SER	0	-0.023	-0.032	26.817	0.043	0.043	0.000	0.000	0.000	0.000
153	C	157	THR	0	-0.048	-0.037	28.555	-0.625	-0.625	0.000	0.000	0.000	0.000
154	C	158	ILE	0	0.060	0.031	30.304	0.238	0.238	0.000	0.000	0.000	0.000
155	C	159	GLY	0	0.010	0.020	33.296	0.446	0.446	0.000	0.000	0.000	0.000
156	C	160	GLY	0	0.027	-0.009	33.154	0.357	0.357	0.000	0.000	0.000	0.000
157	C	161	ALA	0	-0.007	-0.003	31.553	0.212	0.212	0.000	0.000	0.000	0.000
158	C	162	SER	0	-0.017	-0.011	33.518	0.365	0.365	0.000	0.000	0.000	0.000
159	C	163	LEU	0	0.022	0.001	37.181	0.387	0.387	0.000	0.000	0.000	0.000
160	C	164	GLY	0	-0.021	-0.009	35.486	0.274	0.274	0.000	0.000	0.000	0.000
161	C	165	GLY	0	0.018	0.015	36.571	0.168	0.168	0.000	0.000	0.000	0.000
162	C	166	MET	0	-0.037	-0.014	32.760	0.145	0.145	0.000	0.000	0.000	0.000
163	C	167	LYS	1	0.949	0.980	34.885	14.794	14.794	0.000	0.000	0.000	0.000
164	C	168	TYR	0	0.073	0.034	29.412	-0.131	-0.131	0.000	0.000	0.000	0.000
165	C	169	MET	0	-0.072	-0.032	29.353	-0.643	-0.643	0.000	0.000	0.000	0.000
166	C	170	HIS	0	-0.045	-0.026	32.295	0.225	0.225	0.000	0.000	0.000	0.000
167	C	171	GLU	-1	-0.915	-0.970	34.011	-17.083	-17.083	0.000	0.000	0.000	0.000
168	C	172	GLN	0	-0.090	-0.037	28.322	-0.634	-0.634	0.000	0.000	0.000	0.000
169	C	173	GLY	0	0.007	-0.001	31.500	-0.498	-0.498	0.000	0.000	0.000	0.000
170	C	174	ASP	-1	-0.957	-0.973	33.676	-16.010	-16.010	0.000	0.000	0.000	0.000
171	C	175	LEU	0	-0.039	0.012	33.394	0.278	0.278	0.000	0.000	0.000	0.000
172	C	176	PRO	0	-0.024	-0.022	37.676	0.065	0.065	0.000	0.000	0.000	0.000
173	C	177	ILE	0	0.016	-0.004	37.774	0.302	0.302	0.000	0.000	0.000	0.000
174	C	178	PRO	0	0.036	0.004	40.596	0.208	0.208	0.000	0.000	0.000	0.000
175	C	179	GLY	0	0.034	0.023	43.739	-0.140	-0.140	0.000	0.000	0.000	0.000
176	C	180	MET	0	-0.023	0.002	39.336	-0.130	-0.130	0.000	0.000	0.000	0.000
177	C	181	ALA	0	0.017	0.014	43.874	0.210	0.210	0.000	0.000	0.000	0.000
178	C	182	HIS	0	-0.028	-0.004	39.631	0.107	0.107	0.000	0.000	0.000	0.000
179	C	183	ILE	0	0.001	0.006	44.540	0.296	0.296	0.000	0.000	0.000	0.000
180	C	184	GLU	-1	-0.828	-0.903	44.038	-14.501	-14.501	0.000	0.000	0.000	0.000
181	C	185	GLN	0	0.047	0.037	40.290	-0.113	-0.113	0.000	0.000	0.000	0.000
182	C	186	PRO	0	0.003	0.006	43.598	0.226	0.226	0.000	0.000	0.000	0.000
183	C	187	TRP	0	0.015	-0.009	40.766	-0.058	-0.058	0.000	0.000	0.000	0.000
184	C	188	TRP	0	0.010	-0.012	44.609	-0.038	-0.038	0.000	0.000	0.000	0.000
185	C	189	TYR	0	-0.016	-0.033	44.400	0.203	0.203	0.000	0.000	0.000	0.000
186	C	190	LYS	1	0.936	0.997	44.377	14.070	14.070	0.000	0.000	0.000	0.000
187	C	191	HIS	0	-0.059	-0.064	45.384	0.452	0.452	0.000	0.000	0.000	0.000
188	C	192	GLY	0	0.021	0.009	49.036	0.227	0.227	0.000	0.000	0.000	0.000
189	C	193	LYS	1	0.824	0.914	50.158	12.529	12.529	0.000	0.000	0.000	0.000
190	C	194	ASP	-1	-0.862	-0.926	52.964	-11.119	-11.119	0.000	0.000	0.000	0.000
191	C	195	MET	0	0.001	0.027	53.986	0.207	0.207	0.000	0.000	0.000	0.000
192	C	196	THR	0	-0.006	-0.033	54.352	-0.270	-0.270	0.000	0.000	0.000	0.000
193	C	197	PRO	0	0.007	-0.019	49.832	-0.034	-0.034	0.000	0.000	0.000	0.000
194	C	198	ASP	-1	-0.837	-0.917	51.813	-11.958	-11.958	0.000	0.000	0.000	0.000
195	C	199	GLU	-1	-0.838	-0.873	54.024	-10.784	-10.784	0.000	0.000	0.000	0.000
196	C	200	PHE	0	0.010	0.011	47.815	-0.041	-0.041	0.000	0.000	0.000	0.000
197	C	201	GLY	0	0.007	0.005	50.770	-0.130	-0.130	0.000	0.000	0.000	0.000
198	C	202	VAL	0	0.009	-0.006	51.767	-0.068	-0.068	0.000	0.000	0.000	0.000
199	C	203	VAL	0	-0.015	-0.010	53.714	0.040	0.040	0.000	0.000	0.000	0.000
200	C	204	ALA	0	0.011	-0.008	48.797	-0.047	-0.047	0.000	0.000	0.000	0.000
201	C	205	ALA	0	-0.004	-0.002	49.917	-0.201	-0.201	0.000	0.000	0.000	0.000
202	C	206	ARG	1	0.852	0.904	51.552	10.813	10.813	0.000	0.000	0.000	0.000
203	C	207	TRP	0	0.030	0.028	47.617	-0.070	-0.070	0.000	0.000	0.000	0.000
204	C	208	LEU	0	-0.005	0.003	48.856	-0.067	-0.067	0.000	0.000	0.000	0.000
205	C	209	GLU	-1	-0.792	-0.874	51.452	-10.671	-10.671	0.000	0.000	0.000	0.000
206	C	210	GLU	-1	-0.918	-0.966	54.107	-11.359	-11.359	0.000	0.000	0.000	0.000
207	C	211	LYS	1	0.845	0.898	49.155	12.455	12.455	0.000	0.000	0.000	0.000
208	C	212	ILE	0	-0.005	-0.016	52.138	-0.011	-0.011	0.000	0.000	0.000	0.000
209	C	213	LEU	0	-0.061	-0.032	54.205	0.140	0.140	0.000	0.000	0.000	0.000
210	C	214	GLU	-1	-0.899	-0.904	52.499	-11.851	-11.851	0.000	0.000	0.000	0.000
211	C	215	ILE	0	-0.051	-0.023	49.892	-0.004	-0.004	0.000	0.000	0.000	0.000
212	C	216	GLY	0	0.052	0.037	54.307	0.104	0.104	0.000	0.000	0.000	0.000
213	C	217	ALA	0	0.029	-0.006	55.142	-0.203	-0.203	0.000	0.000	0.000	0.000
214	C	218	ASP	-1	-0.968	-0.984	55.269	-10.905	-10.905	0.000	0.000	0.000	0.000
215	C	219	LYS	1	0.937	0.947	52.970	11.051	11.051	0.000	0.000	0.000	0.000
216	C	220	VAL	0	-0.022	-0.001	49.713	-0.329	-0.329	0.000	0.000	0.000	0.000
217	C	221	ALA	0	-0.027	0.003	47.278	0.166	0.166	0.000	0.000	0.000	0.000
218	C	222	ALA	0	0.007	-0.024	45.432	0.055	0.055	0.000	0.000	0.000	0.000
219	C	223	PHE	0	0.018	0.015	45.105	-0.011	-0.011	0.000	0.000	0.000	0.000
220	C	224	VAL	0	-0.009	-0.010	39.922	-0.068	-0.068	0.000	0.000	0.000	0.000
221	C	225	GLY	0	0.047	0.016	40.443	-0.007	-0.007	0.000	0.000	0.000	0.000
222	C	226	GLU	-1	-0.826	-0.899	34.763	-17.384	-17.384	0.000	0.000	0.000	0.000
223	C	227	PRO	0	-0.041	-0.008	38.561	0.302	0.302	0.000	0.000	0.000	0.000
224	C	228	ILE	0	0.056	0.027	37.481	0.348	0.348	0.000	0.000	0.000	0.000
225	C	229	GLN	0	-0.063	-0.038	37.023	0.003	0.003	0.000	0.000	0.000	0.000
226	C	230	GLY	0	0.016	0.015	33.289	-0.068	-0.068	0.000	0.000	0.000	0.000
227	C	231	ALA	0	0.016	-0.010	30.239	-0.174	-0.174	0.000	0.000	0.000	0.000
228	C	232	GLY	0	0.040	0.032	31.730	-0.129	-0.129	0.000	0.000	0.000	0.000
229	C	233	GLY	0	0.004	-0.008	33.620	0.331	0.331	0.000	0.000	0.000	0.000
230	C	234	VAL	0	-0.010	-0.013	33.510	0.322	0.322	0.000	0.000	0.000	0.000
231	C	235	ILE	0	-0.018	0.011	36.110	0.403	0.403	0.000	0.000	0.000	0.000
232	C	236	VAL	0	-0.003	-0.010	39.579	-0.003	-0.003	0.000	0.000	0.000	0.000
233	C	237	PRO	0	-0.032	0.005	41.990	0.248	0.248	0.000	0.000	0.000	0.000
234	C	238	PRO	0	0.009	-0.007	45.302	0.003	0.003	0.000	0.000	0.000	0.000
235	C	239	ALA	0	0.036	0.022	48.786	-0.072	-0.072	0.000	0.000	0.000	0.000
236	C	240	THR	0	-0.044	-0.045	50.577	-0.051	-0.051	0.000	0.000	0.000	0.000
237	C	241	TYR	0	-0.002	0.015	45.666	-0.067	-0.067	0.000	0.000	0.000	0.000
238	C	242	TRP	0	0.003	-0.012	42.760	0.104	0.104	0.000	0.000	0.000	0.000
239	C	243	PRO	0	0.066	0.029	49.192	0.065	0.065	0.000	0.000	0.000	0.000
240	C	244	GLU	-1	-0.729	-0.797	52.759	-10.842	-10.842	0.000	0.000	0.000	0.000
241	C	245	ILE	0	0.005	-0.001	47.827	0.123	0.123	0.000	0.000	0.000	0.000
242	C	246	GLU	-1	-0.834	-0.907	51.040	-12.244	-12.244	0.000	0.000	0.000	0.000
243	C	247	ARG	1	0.793	0.865	52.276	11.013	11.013	0.000	0.000	0.000	0.000
244	C	248	ILE	0	-0.028	-0.010	53.512	0.206	0.206	0.000	0.000	0.000	0.000
245	C	249	CYS	0	-0.047	-0.024	50.451	-0.006	-0.006	0.000	0.000	0.000	0.000
246	C	250	ARG	1	0.781	0.865	50.169	12.307	12.307	0.000	0.000	0.000	0.000
247	C	251	LYS	1	0.825	0.923	55.975	10.573	10.573	0.000	0.000	0.000	0.000
248	C	252	TYR	0	-0.050	-0.058	55.551	0.268	0.268	0.000	0.000	0.000	0.000
249	C	253	ASP	-1	-0.814	-0.890	55.602	-11.391	-11.391	0.000	0.000	0.000	0.000
250	C	254	VAL	0	-0.029	0.007	49.867	-0.115	-0.115	0.000	0.000	0.000	0.000
251	C	255	LEU	0	-0.047	-0.020	47.332	-0.004	-0.004	0.000	0.000	0.000	0.000
252	C	256	LEU	0	0.017	0.012	46.714	-0.165	-0.165	0.000	0.000	0.000	0.000
253	C	257	VAL	0	-0.003	-0.016	40.976	-0.079	-0.079	0.000	0.000	0.000	0.000
254	C	258	ALA	0	0.017	0.018	41.477	-0.031	-0.031	0.000	0.000	0.000	0.000
255	C	259	ASP	-1	-0.804	-0.898	35.267	-17.833	-17.833	0.000	0.000	0.000	0.000
256	C	260	GLU	-1	-0.710	-0.858	36.755	-15.879	-15.879	0.000	0.000	0.000	0.000
257	C	261	VAL	0	-0.078	-0.021	30.380	-0.557	-0.557	0.000	0.000	0.000	0.000
258	C	262	ILE	0	-0.015	-0.017	30.379	-0.725	-0.725	0.000	0.000	0.000	0.000
259	C	263	CYS	0	-0.009	-0.007	32.722	0.007	0.007	0.000	0.000	0.000	0.000
260	C	264	GLY	0	0.047	0.022	35.334	0.343	0.343	0.000	0.000	0.000	0.000
261	C	265	PHE	0	-0.042	-0.024	33.056	-0.558	-0.558	0.000	0.000	0.000	0.000
262	C	266	GLY	0	0.084	0.027	34.267	-0.460	-0.460	0.000	0.000	0.000	0.000
263	C	267	ARG	1	0.764	0.890	29.176	20.131	20.131	0.000	0.000	0.000	0.000
264	C	268	THR	0	0.014	-0.012	35.224	0.173	0.173	0.000	0.000	0.000	0.000
265	C	269	GLY	0	0.017	0.013	38.487	0.339	0.339	0.000	0.000	0.000	0.000
266	C	270	GLU	-1	-0.841	-0.897	40.235	-13.728	-13.728	0.000	0.000	0.000	0.000
267	C	271	TRP	0	0.008	-0.009	36.673	-0.572	-0.572	0.000	0.000	0.000	0.000
268	C	272	PHE	0	-0.017	-0.010	36.920	-0.561	-0.561	0.000	0.000	0.000	0.000
269	C	273	GLY	0	0.033	0.021	39.682	0.370	0.370	0.000	0.000	0.000	0.000
270	C	274	HIS	1	0.826	0.878	41.202	14.853	14.853	0.000	0.000	0.000	0.000
271	C	275	GLN	0	-0.013	-0.004	43.056	0.047	0.047	0.000	0.000	0.000	0.000
272	C	276	HIS	0	0.009	0.015	43.556	0.338	0.338	0.000	0.000	0.000	0.000
273	C	277	PHE	0	-0.043	-0.035	42.034	0.187	0.187	0.000	0.000	0.000	0.000
274	C	278	GLY	0	0.013	0.020	46.942	0.211	0.211	0.000	0.000	0.000	0.000
275	C	279	PHE	0	0.011	0.003	43.838	0.174	0.174	0.000	0.000	0.000	0.000
276	C	280	GLN	0	-0.036	-0.037	47.947	-0.294	-0.294	0.000	0.000	0.000	0.000
277	C	281	PRO	0	-0.040	-0.011	44.368	0.168	0.168	0.000	0.000	0.000	0.000
278	C	282	ASP	-1	-0.786	-0.879	46.972	-12.489	-12.489	0.000	0.000	0.000	0.000
279	C	283	LEU	0	-0.036	-0.024	41.864	-0.093	-0.093	0.000	0.000	0.000	0.000
280	C	284	PHE	0	0.007	-0.003	38.693	0.060	0.060	0.000	0.000	0.000	0.000
281	C	285	THR	0	-0.030	-0.004	35.087	0.026	0.026	0.000	0.000	0.000	0.000
282	C	286	ALA	0	0.011	-0.010	33.890	0.028	0.028	0.000	0.000	0.000	0.000
283	C	287	ALA	0	0.051	0.007	28.360	-0.257	-0.257	0.000	0.000	0.000	0.000
284	C	288	LYS	1	0.875	0.962	26.581	21.830	21.830	0.000	0.000	0.000	0.000
285	C	289	GLY	0	0.076	0.047	27.599	-0.511	-0.511	0.000	0.000	0.000	0.000
286	C	290	LEU	0	-0.033	-0.004	29.880	0.129	0.129	0.000	0.000	0.000	0.000
287	C	291	SER	0	0.013	-0.013	25.403	0.326	0.326	0.000	0.000	0.000	0.000
288	C	292	SER	0	-0.032	-0.022	26.107	-0.683	-0.683	0.000	0.000	0.000	0.000
289	C	293	GLY	0	-0.008	-0.004	23.313	-0.878	-0.878	0.000	0.000	0.000	0.000
290	C	294	TYR	0	-0.043	-0.039	21.490	-1.594	-1.594	0.000	0.000	0.000	0.000
291	C	295	LEU	0	0.005	-0.001	20.198	-1.099	-1.099	0.000	0.000	0.000	0.000
292	C	296	PRO	0	-0.039	-0.008	20.722	0.934	0.934	0.000	0.000	0.000	0.000
293	C	297	ILE	0	0.029	0.013	23.547	0.466	0.466	0.000	0.000	0.000	0.000
294	C	298	GLY	0	-0.037	-0.021	27.364	-0.169	-0.169	0.000	0.000	0.000	0.000
295	C	299	ALA	0	0.018	0.009	30.340	0.188	0.188	0.000	0.000	0.000	0.000
296	C	300	VAL	0	-0.028	-0.011	34.109	0.004	0.004	0.000	0.000	0.000	0.000
297	C	301	PHE	0	0.043	0.021	36.216	0.080	0.080	0.000	0.000	0.000	0.000
298	C	302	VAL	0	-0.016	-0.026	40.237	0.129	0.129	0.000	0.000	0.000	0.000
299	C	303	GLY	0	0.073	0.054	43.523	0.109	0.109	0.000	0.000	0.000	0.000
300	C	304	LYS	1	0.931	0.951	46.967	12.075	12.075	0.000	0.000	0.000	0.000
301	C	305	ARG	1	0.858	0.920	49.968	11.772	11.772	0.000	0.000	0.000	0.000
302	C	306	VAL	0	0.023	0.004	45.670	0.105	0.105	0.000	0.000	0.000	0.000
303	C	307	ALA	0	-0.011	-0.010	46.434	-0.060	-0.060	0.000	0.000	0.000	0.000
304	C	308	GLU	-1	-0.953	-0.972	47.451	-11.431	-11.431	0.000	0.000	0.000	0.000
305	C	309	GLY	0	0.011	-0.002	50.856	0.081	0.081	0.000	0.000	0.000	0.000
306	C	310	LEU	0	-0.037	-0.025	43.788	-0.014	-0.014	0.000	0.000	0.000	0.000
307	C	311	ILE	0	-0.030	-0.009	47.200	-0.028	-0.028	0.000	0.000	0.000	0.000
308	C	312	ALA	0	-0.007	-0.005	49.084	0.092	0.092	0.000	0.000	0.000	0.000
309	C	313	GLY	0	-0.005	-0.002	49.603	0.179	0.179	0.000	0.000	0.000	0.000
310	C	314	GLY	0	-0.030	-0.005	49.269	-0.031	-0.031	0.000	0.000	0.000	0.000
311	C	315	ASP	-1	-0.910	-0.951	44.940	-13.424	-13.424	0.000	0.000	0.000	0.000
312	C	316	PHE	0	-0.045	-0.023	39.299	0.004	0.004	0.000	0.000	0.000	0.000
313	C	317	ASN	0	0.009	0.003	41.149	-0.506	-0.506	0.000	0.000	0.000	0.000
314	C	318	HIS	0	-0.017	-0.021	34.964	0.064	0.064	0.000	0.000	0.000	0.000
315	C	319	GLY	0	0.039	0.032	34.725	0.208	0.208	0.000	0.000	0.000	0.000
316	C	320	PHE	0	0.018	0.012	29.134	-0.151	-0.151	0.000	0.000	0.000	0.000
317	C	321	THR	0	-0.006	-0.007	27.302	0.373	0.373	0.000	0.000	0.000	0.000
318	C	322	TYR	0	-0.018	-0.011	23.137	-0.046	-0.046	0.000	0.000	0.000	0.000
319	C	323	SER	0	0.026	0.000	28.070	-0.266	-0.266	0.000	0.000	0.000	0.000
320	C	324	GLY	0	0.038	0.026	30.866	0.459	0.459	0.000	0.000	0.000	0.000
321	C	325	HIS	0	0.036	0.018	24.254	0.580	0.580	0.000	0.000	0.000	0.000
322	C	326	PRO	0	0.023	0.017	27.984	-0.084	-0.084	0.000	0.000	0.000	0.000
323	C	327	VAL	0	0.026	0.016	23.146	0.126	0.126	0.000	0.000	0.000	0.000
324	C	328	CYS	0	-0.027	-0.017	24.477	-0.449	-0.449	0.000	0.000	0.000	0.000
325	C	329	ALA	0	0.005	0.003	26.267	0.178	0.178	0.000	0.000	0.000	0.000
326	C	330	ALA	0	0.043	0.016	28.357	0.435	0.435	0.000	0.000	0.000	0.000
327	C	331	VAL	0	-0.024	-0.010	24.145	0.147	0.147	0.000	0.000	0.000	0.000
328	C	332	ALA	0	-0.013	-0.011	27.509	0.127	0.127	0.000	0.000	0.000	0.000
329	C	333	HIS	0	-0.016	0.003	29.929	0.033	0.033	0.000	0.000	0.000	0.000
330	C	334	ALA	0	0.048	0.018	29.395	0.354	0.354	0.000	0.000	0.000	0.000
331	C	335	ASN	0	-0.009	0.007	28.726	-0.148	-0.148	0.000	0.000	0.000	0.000
332	C	336	VAL	0	-0.003	-0.010	30.732	0.321	0.321	0.000	0.000	0.000	0.000
333	C	337	ALA	0	0.028	0.019	34.322	0.471	0.471	0.000	0.000	0.000	0.000
334	C	338	ALA	0	0.016	0.013	31.751	0.362	0.362	0.000	0.000	0.000	0.000
335	C	339	LEU	0	-0.047	-0.038	32.182	0.336	0.336	0.000	0.000	0.000	0.000
336	C	340	ARG	1	0.784	0.868	34.917	15.766	15.766	0.000	0.000	0.000	0.000
337	C	341	ASP	-1	-0.850	-0.906	37.613	-15.617	-15.617	0.000	0.000	0.000	0.000
338	C	342	GLU	-1	-0.844	-0.887	32.565	-19.196	-19.196	0.000	0.000	0.000	0.000
339	C	343	GLY	0	-0.008	0.001	36.832	-0.046	-0.046	0.000	0.000	0.000	0.000
340	C	344	ILE	0	-0.029	-0.009	31.954	0.142	0.142	0.000	0.000	0.000	0.000
341	C	345	VAL	0	0.020	0.015	36.092	-0.001	-0.001	0.000	0.000	0.000	0.000
342	C	346	GLN	0	-0.049	-0.037	37.974	0.095	0.095	0.000	0.000	0.000	0.000
343	C	347	ARG	1	0.857	0.920	33.859	17.730	17.730	0.000	0.000	0.000	0.000
344	C	348	VAL	0	-0.040	-0.013	35.618	0.048	0.048	0.000	0.000	0.000	0.000
345	C	349	LYS	1	0.845	0.900	38.399	13.921	13.921	0.000	0.000	0.000	0.000
346	C	350	ASP	-1	-0.846	-0.905	42.137	-13.794	-13.794	0.000	0.000	0.000	0.000
347	C	351	ASP	-1	-0.882	-0.930	39.279	-15.692	-15.692	0.000	0.000	0.000	0.000
348	C	352	ILE	0	-0.039	-0.017	34.478	0.104	0.104	0.000	0.000	0.000	0.000
349	C	353	GLY	0	0.074	0.044	37.735	-0.220	-0.220	0.000	0.000	0.000	0.000
350	C	354	PRO	0	-0.031	-0.011	39.010	0.008	0.008	0.000	0.000	0.000	0.000
351	C	355	TYR	0	-0.089	-0.072	37.003	0.364	0.364	0.000	0.000	0.000	0.000
352	C	356	MET	0	0.021	0.016	32.494	0.027	0.027	0.000	0.000	0.000	0.000
353	C	357	GLN	0	0.002	-0.008	37.387	0.279	0.279	0.000	0.000	0.000	0.000
354	C	358	LYS	1	0.861	0.932	40.270	14.606	14.606	0.000	0.000	0.000	0.000
355	C	359	ARG	1	0.807	0.867	37.043	16.374	16.374	0.000	0.000	0.000	0.000
356	C	360	TRP	0	-0.004	0.004	32.261	-0.265	-0.265	0.000	0.000	0.000	0.000
357	C	361	ARG	1	0.838	0.892	38.020	14.869	14.869	0.000	0.000	0.000	0.000
358	C	362	GLU	-1	-0.817	-0.865	41.475	-14.536	-14.536	0.000	0.000	0.000	0.000
359	C	363	THR	0	-0.030	-0.019	35.978	0.097	0.097	0.000	0.000	0.000	0.000
360	C	364	PHE	0	0.036	-0.001	33.286	-0.071	-0.071	0.000	0.000	0.000	0.000
361	C	365	SER	0	-0.053	-0.047	39.223	0.137	0.137	0.000	0.000	0.000	0.000
362	C	366	ARG	1	0.731	0.845	39.163	15.812	15.812	0.000	0.000	0.000	0.000
363	C	367	PHE	0	0.002	0.020	37.426	0.147	0.147	0.000	0.000	0.000	0.000
364	C	368	GLU	-1	-0.799	-0.867	41.593	-13.772	-13.772	0.000	0.000	0.000	0.000
365	C	369	HIS	1	0.720	0.832	39.369	14.948	14.948	0.000	0.000	0.000	0.000
366	C	370	VAL	0	0.033	0.026	37.585	-0.412	-0.412	0.000	0.000	0.000	0.000
367	C	371	ASP	-1	-0.803	-0.890	40.275	-13.251	-13.251	0.000	0.000	0.000	0.000
368	C	372	ASP	-1	-0.915	-0.966	40.841	-14.943	-14.943	0.000	0.000	0.000	0.000
369	C	373	VAL	0	-0.010	0.006	39.311	-0.388	-0.388	0.000	0.000	0.000	0.000
370	C	374	ARG	1	0.776	0.860	37.482	16.290	16.290	0.000	0.000	0.000	0.000
371	C	375	GLY	0	0.051	0.008	38.574	-0.507	-0.507	0.000	0.000	0.000	0.000
372	C	376	VAL	0	-0.030	-0.002	38.609	0.489	0.489	0.000	0.000	0.000	0.000
373	C	377	GLY	0	0.044	0.033	38.100	-0.398	-0.398	0.000	0.000	0.000	0.000
374	C	378	MET	0	-0.031	0.000	32.005	0.129	0.129	0.000	0.000	0.000	0.000
375	C	379	VAL	0	0.003	0.006	33.058	-0.806	-0.806	0.000	0.000	0.000	0.000
376	C	380	GLN	0	0.004	-0.010	32.445	0.996	0.996	0.000	0.000	0.000	0.000
377	C	381	ALA	0	0.025	0.005	33.869	-0.683	-0.683	0.000	0.000	0.000	0.000
378	C	382	PHE	0	-0.011	0.016	33.758	0.462	0.462	0.000	0.000	0.000	0.000
379	C	383	THR	0	0.010	-0.002	36.216	-0.382	-0.382	0.000	0.000	0.000	0.000
380	C	384	LEU	0	-0.009	0.008	33.340	0.300	0.300	0.000	0.000	0.000	0.000
381	C	385	VAL	0	-0.060	-0.028	37.966	0.147	0.147	0.000	0.000	0.000	0.000
382	C	386	LYS	1	0.898	0.966	41.435	14.206	14.206	0.000	0.000	0.000	0.000
383	C	387	ASN	0	-0.008	-0.040	42.985	0.194	0.194	0.000	0.000	0.000	0.000
384	C	388	LYS	1	0.939	0.984	43.977	14.188	14.188	0.000	0.000	0.000	0.000
385	C	389	ALA	0	-0.002	0.008	46.900	0.144	0.144	0.000	0.000	0.000	0.000
386	C	390	LYS	1	0.852	0.921	49.682	12.568	12.568	0.000	0.000	0.000	0.000
387	C	391	ARG	1	0.826	0.917	47.291	12.540	12.540	0.000	0.000	0.000	0.000
388	C	392	GLU	-1	-0.915	-0.945	45.655	-13.159	-13.159	0.000	0.000	0.000	0.000
389	C	393	LEU	0	0.007	-0.006	41.155	-0.256	-0.256	0.000	0.000	0.000	0.000
390	C	394	PHE	0	0.044	0.012	38.651	0.302	0.302	0.000	0.000	0.000	0.000
391	C	395	PRO	0	-0.037	-0.012	40.475	0.056	0.056	0.000	0.000	0.000	0.000
392	C	396	ASP	-1	-0.878	-0.947	36.248	-16.218	-16.218	0.000	0.000	0.000	0.000
393	C	397	PHE	0	-0.038	-0.013	35.537	-0.553	-0.553	0.000	0.000	0.000	0.000
394	C	398	GLY	0	0.013	-0.002	32.501	-0.141	-0.141	0.000	0.000	0.000	0.000
395	C	399	GLU	-1	-0.909	-0.935	31.117	-20.008	-20.008	0.000	0.000	0.000	0.000
396	C	400	ILE	0	-0.022	-0.010	31.471	-0.525	-0.525	0.000	0.000	0.000	0.000
397	C	401	GLY	0	0.032	-0.002	31.674	-0.255	-0.255	0.000	0.000	0.000	0.000
398	C	402	THR	0	-0.063	-0.034	26.457	-0.963	-0.963	0.000	0.000	0.000	0.000
399	C	403	LEU	0	-0.010	-0.006	27.326	-0.729	-0.729	0.000	0.000	0.000	0.000
400	C	404	CYS	0	0.010	0.003	28.466	-0.294	-0.294	0.000	0.000	0.000	0.000
401	C	405	ARG	1	0.801	0.887	23.952	23.321	23.321	0.000	0.000	0.000	0.000
402	C	406	ASP	-1	-0.813	-0.891	23.303	-26.007	-26.007	0.000	0.000	0.000	0.000
403	C	407	ILE	0	-0.061	-0.016	23.872	-0.856	-0.856	0.000	0.000	0.000	0.000
404	C	408	PHE	0	0.018	0.003	25.429	-0.459	-0.459	0.000	0.000	0.000	0.000
405	C	409	PHE	0	-0.003	-0.003	16.722	-1.059	-1.059	0.000	0.000	0.000	0.000
406	C	410	ARG	1	0.863	0.929	20.434	22.241	22.241	0.000	0.000	0.000	0.000
407	C	411	ASN	0	-0.066	-0.024	21.686	-0.421	-0.421	0.000	0.000	0.000	0.000
408	C	412	ASN	0	-0.020	-0.006	19.130	-0.317	-0.317	0.000	0.000	0.000	0.000
409	C	413	LEU	0	0.033	0.025	21.364	-0.076	-0.076	0.000	0.000	0.000	0.000
410	C	414	ILE	0	-0.051	-0.031	18.973	-0.101	-0.101	0.000	0.000	0.000	0.000
411	C	415	MET	0	0.022	0.026	23.197	0.883	0.883	0.000	0.000	0.000	0.000
412	C	416	ARG	1	0.903	0.944	21.830	24.974	24.974	0.000	0.000	0.000	0.000
413	C	417	ALA	0	0.039	0.023	26.841	0.663	0.663	0.000	0.000	0.000	0.000
414	C	418	CYS	0	-0.045	-0.003	28.958	-0.681	-0.681	0.000	0.000	0.000	0.000
415	C	419	GLY	0	0.069	0.026	31.619	0.652	0.652	0.000	0.000	0.000	0.000
416	C	420	ASP	-1	-0.770	-0.906	32.540	-17.782	-17.782	0.000	0.000	0.000	0.000
417	C	421	HIS	0	0.015	0.040	34.420	0.348	0.348	0.000	0.000	0.000	0.000
418	C	422	ILE	0	0.004	0.012	30.548	-0.754	-0.754	0.000	0.000	0.000	0.000
419	C	423	VAL	0	-0.028	-0.017	29.190	0.493	0.493	0.000	0.000	0.000	0.000
420	C	424	SER	0	-0.010	-0.033	29.294	-0.606	-0.606	0.000	0.000	0.000	0.000
421	C	425	ALA	0	0.004	-0.011	28.905	0.705	0.705	0.000	0.000	0.000	0.000
422	C	426	PRO	0	0.010	0.016	27.469	-0.606	-0.606	0.000	0.000	0.000	0.000
423	C	427	PRO	0	-0.008	0.007	25.515	0.613	0.613	0.000	0.000	0.000	0.000
424	C	428	LEU	0	-0.014	-0.001	28.484	0.375	0.375	0.000	0.000	0.000	0.000
425	C	429	VAL	0	-0.002	-0.001	28.070	0.597	0.597	0.000	0.000	0.000	0.000
426	C	430	MET	0	-0.060	0.005	27.974	0.319	0.319	0.000	0.000	0.000	0.000
427	C	431	THR	0	0.010	-0.023	30.600	1.018	1.018	0.000	0.000	0.000	0.000
428	C	432	ARG	1	0.889	0.914	32.874	15.591	15.591	0.000	0.000	0.000	0.000
429	C	433	ALA	0	0.046	0.027	32.313	0.024	0.024	0.000	0.000	0.000	0.000
430	C	434	GLU	-1	-0.769	-0.864	27.349	-21.768	-21.768	0.000	0.000	0.000	0.000
431	C	435	VAL	0	0.004	-0.005	30.171	-0.348	-0.348	0.000	0.000	0.000	0.000
432	C	436	ASP	-1	-0.760	-0.840	32.650	-16.871	-16.871	0.000	0.000	0.000	0.000
433	C	437	GLU	-1	-0.877	-0.902	25.942	-22.989	-22.989	0.000	0.000	0.000	0.000
434	C	438	MET	0	-0.017	-0.009	27.941	-0.511	-0.511	0.000	0.000	0.000	0.000
435	C	439	LEU	0	-0.031	-0.015	29.424	-0.093	-0.093	0.000	0.000	0.000	0.000
436	C	440	ALA	0	0.035	0.024	32.097	0.210	0.210	0.000	0.000	0.000	0.000
437	C	441	VAL	0	-0.053	-0.022	26.120	0.013	0.013	0.000	0.000	0.000	0.000
438	C	442	ALA	0	0.026	0.007	29.574	0.021	0.021	0.000	0.000	0.000	0.000
439	C	443	GLU	-1	-0.821	-0.904	30.924	-16.160	-16.160	0.000	0.000	0.000	0.000
440	C	444	ARG	1	0.947	0.964	27.025	21.314	21.314	0.000	0.000	0.000	0.000
441	C	445	CYS	0	-0.058	-0.029	28.287	-0.324	-0.324	0.000	0.000	0.000	0.000
442	C	446	LEU	0	0.019	0.011	30.785	0.003	0.003	0.000	0.000	0.000	0.000
443	C	447	GLU	-1	-0.856	-0.907	34.068	-16.010	-16.010	0.000	0.000	0.000	0.000
444	C	448	GLU	-1	-0.830	-0.903	28.553	-21.234	-21.234	0.000	0.000	0.000	0.000
445	C	449	PHE	0	0.006	0.005	31.947	0.111	0.111	0.000	0.000	0.000	0.000
446	C	450	GLU	-1	-0.813	-0.924	33.287	-15.147	-15.147	0.000	0.000	0.000	0.000
447	C	451	GLN	0	0.009	0.008	35.726	0.525	0.525	0.000	0.000	0.000	0.000
448	C	452	THR	0	-0.059	-0.057	31.292	0.006	0.006	0.000	0.000	0.000	0.000
449	C	453	LEU	0	-0.052	-0.020	34.571	0.024	0.024	0.000	0.000	0.000	0.000
450	C	454	LYS	1	0.863	0.923	36.808	14.822	14.822	0.000	0.000	0.000	0.000
451	C	455	ALA	0	-0.034	-0.014	36.304	0.263	0.263	0.000	0.000	0.000	0.000
452	C	456	ARG	1	0.914	0.960	29.621	19.044	19.044	0.000	0.000	0.000	0.000
453	C	457	GLY	0	0.009	0.024	37.740	0.081	0.081	0.000	0.000	0.000	0.000
454	C	458	LEU	0	-0.023	-0.008	35.253	0.147	0.147	0.000	0.000	0.000	0.000
455	C	459	ALA	-1	-0.912	-0.955	39.789	-14.256	-14.256	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:5:ARG)