FMO DATABASE

FMODB ID: N614Q

Calculation Name: 6XM7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2e)-3-{4-hydroxy-3-[(e)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid | dimethyl sulfoxide | cobalt (ii) ion | magnesium ion

Ligand 3-letter code: V5M | DMS | CO | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6XM7

Chain ID: A

ChEMBL ID:

UniProt ID:

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	488
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10236728.80598
FMO2-HF: Nuclear repulsion	10041719.636931
FMO2-HF: Total energy	-195009.169049
FMO2-MP2: Total energy	-195569.622182

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:ALA)

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

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.
-152.086	-148.927	1.327	-1.529	-2.958	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.908

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	PHE	0	0.014	0.007	2.429	0.764	2.821	1.084	-1.165	-1.976	-0.009
17	A	18	ARG	1	0.783	0.868	3.663	41.421	41.727	0.012	-0.109	-0.209	-0.001
48	A	49	PHE	0	-0.028	-0.013	4.210	-7.639	-7.460	-0.001	-0.017	-0.162	0.000
49	A	50	PRO	0	-0.015	-0.018	2.624	1.992	2.609	0.232	-0.238	-0.611	-0.002
4	A	5	PRO	0	-0.004	0.011	5.538	0.686	0.686	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.911	-0.948	9.310	-23.678	-23.678	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.001	-0.030	12.113	1.632	1.632	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.040	0.020	13.387	-0.968	-0.968	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.016	0.012	13.502	0.343	0.343	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.015	-0.021	7.945	-1.615	-1.615	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.015	0.000	9.699	-1.906	-1.906	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.014	0.003	12.370	1.504	1.504	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.009	-0.007	13.738	-0.986	-0.986	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.051	-0.023	13.469	0.282	0.282	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.024	0.031	9.702	-1.662	-1.662	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.054	-0.023	5.724	1.681	1.681	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.048	-0.016	7.871	-1.466	-1.466	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.018	0.007	9.652	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.747	-0.860	12.370	-17.927	-17.927	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.077	-0.038	14.875	-0.202	-0.202	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.749	-0.850	17.835	-13.665	-13.665	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.045	-0.019	19.979	-0.270	-0.270	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.011	0.010	23.717	0.146	0.146	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.032	-0.027	27.521	0.042	0.042	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.038	-0.013	23.648	-0.174	-0.174	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.004	0.000	27.572	0.358	0.358	0.000	0.000	0.000	0.000
27	A	28	HIS	0	0.014	0.004	28.859	-0.545	-0.545	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.884	-0.910	31.537	-9.500	-9.500	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.021	0.008	34.398	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.080	-0.058	37.497	0.093	0.093	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.000	0.015	32.534	0.014	0.014	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.006	0.004	36.765	0.125	0.125	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.008	-0.012	38.838	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.863	-0.932	40.930	-7.344	-7.344	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.060	-0.013	35.171	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.000	-0.028	36.236	-0.376	-0.376	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.047	0.011	33.973	0.156	0.156	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.048	-0.012	28.485	-0.276	-0.276	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.023	0.022	26.266	0.095	0.095	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.013	-0.003	24.840	-0.580	-0.580	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.833	0.889	17.886	15.454	15.454	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.017	0.014	18.329	-0.564	-0.564	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.028	0.027	13.326	1.378	1.378	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.017	0.024	15.021	-0.702	-0.702	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.743	-0.877	9.802	-26.761	-26.761	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.005	0.016	7.346	0.345	0.345	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.038	0.020	6.881	-4.187	-4.187	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.010	0.031	5.450	1.547	1.547	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.844	0.899	9.285	18.737	18.737	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.026	0.000	11.446	0.403	0.403	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.019	-0.005	10.306	0.725	0.725	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.825	-0.905	11.355	-21.380	-21.380	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.845	-0.922	12.223	-19.201	-19.201	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.001	0.001	13.934	0.070	0.070	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.026	-0.005	15.088	-0.216	-0.216	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.023	0.004	16.135	-0.325	-0.325	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.047	-0.037	14.191	1.563	1.563	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.025	0.036	11.972	-0.880	-0.880	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.780	-0.881	10.693	-21.770	-21.770	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.068	0.032	13.340	-0.277	-0.277	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.063	-0.003	12.409	0.426	0.426	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.021	-0.003	15.487	0.599	0.599	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.006	-0.022	18.709	-0.260	-0.260	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.847	0.920	20.541	12.025	12.025	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.029	-0.001	22.944	-0.296	-0.296	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.037	-0.032	26.323	0.343	0.343	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.007	-0.012	29.251	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	71	HIS	1	0.873	0.900	31.504	9.626	9.626	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.846	-0.900	35.252	-8.545	-8.545	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.002	0.010	37.262	0.063	0.063	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.079	-0.050	31.337	0.107	0.107	0.000	0.000	0.000	0.000
74	A	75	CYS	0	-0.010	-0.013	28.528	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.779	-0.841	27.134	-10.696	-10.696	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.024	-0.007	19.742	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.831	0.914	21.818	12.999	12.999	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.024	-0.018	15.046	0.960	0.960	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.831	0.892	16.796	15.152	15.152	0.000	0.000	0.000	0.000
80	A	81	TRP	0	-0.017	-0.014	9.117	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.067	0.032	15.847	0.817	0.817	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.796	0.909	14.795	17.839	17.839	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.002	-0.016	17.230	0.464	0.464	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.019	-0.011	17.575	-0.641	-0.641	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.852	0.907	11.536	21.097	21.097	0.000	0.000	0.000	0.000
86	A	87	TRP	0	0.041	0.016	11.673	-0.471	-0.471	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.943	0.959	12.975	13.012	13.012	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.016	0.015	14.861	-0.575	-0.575	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.726	-0.850	10.279	-23.266	-23.266	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.102	-0.058	10.014	-0.883	-0.883	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.002	-0.001	11.022	-0.988	-0.988	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.029	-0.001	12.492	0.293	0.293	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.025	-0.011	8.348	-0.542	-0.542	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.868	0.927	7.255	19.105	19.105	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.024	0.031	8.082	1.854	1.854	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.059	-0.032	9.735	0.621	0.621	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.023	0.003	13.296	1.106	1.106	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.010	0.000	13.348	-1.335	-1.335	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.015	-0.015	15.329	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.040	0.003	16.578	0.520	0.520	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.839	0.903	18.684	12.390	12.390	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.065	0.036	19.972	1.014	1.014	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.032	0.007	20.275	-0.557	-0.557	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.027	0.005	22.241	0.020	0.020	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.048	-0.017	17.540	-0.436	-0.436	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.759	-0.842	16.983	-16.270	-16.270	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.836	-0.886	15.946	-16.480	-16.480	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.900	-0.957	18.016	-11.701	-11.701	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.114	-0.088	17.997	0.264	0.264	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.005	-0.004	16.829	0.037	0.037	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.957	0.986	19.960	11.458	11.458	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.037	-0.020	22.965	0.419	0.419	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.898	-0.946	20.406	-12.914	-12.914	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.006	-0.012	22.415	0.096	0.096	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.803	0.863	17.764	14.531	14.531	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.019	0.034	18.184	-0.983	-0.983	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.014	-0.013	14.882	-0.140	-0.140	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.001	-0.013	17.144	-0.563	-0.563	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.037	-0.010	16.228	1.086	1.086	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.003	-0.011	18.882	0.019	0.019	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.020	-0.022	22.296	0.227	0.227	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.002	0.020	22.901	-0.358	-0.358	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.033	0.027	24.820	0.226	0.226	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.029	0.006	28.517	-0.243	-0.243	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.026	0.008	31.036	0.205	0.205	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.056	0.049	33.381	-0.240	-0.240	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.028	0.021	34.368	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.843	0.925	29.736	9.029	9.029	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.001	0.002	23.501	0.070	0.070	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.065	-0.041	26.796	-0.179	-0.179	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.015	0.009	21.333	-0.159	-0.159	0.000	0.000	0.000	0.000
132	A	133	MET	0	-0.035	-0.006	23.391	0.020	0.020	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.803	0.882	19.522	13.842	13.842	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.735	-0.816	23.389	-11.184	-11.184	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.905	-0.951	21.620	-13.082	-13.082	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.028	-0.024	23.101	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.025	0.019	25.552	0.164	0.164	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.027	0.020	25.425	-0.495	-0.495	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.044	-0.011	20.395	0.094	0.094	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.008	0.007	24.435	0.252	0.252	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.039	-0.024	20.341	-0.515	-0.515	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.772	-0.866	25.145	-10.211	-10.211	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.010	0.004	26.014	-0.515	-0.515	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.050	0.040	27.925	-0.149	-0.149	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.062	-0.088	25.447	-0.346	-0.346	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.059	-0.024	21.060	-0.563	-0.563	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.885	-0.899	21.227	-12.867	-12.867	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.045	-0.035	20.262	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.018	0.007	22.442	-0.106	-0.106	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.010	-0.020	23.893	-0.206	-0.206	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.026	-0.022	21.092	-0.101	-0.101	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.819	-0.891	26.345	-9.193	-9.193	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.873	0.918	29.886	9.379	9.379	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.006	-0.002	32.484	0.256	0.256	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.021	0.012	35.271	0.232	0.232	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.053	-0.022	35.527	0.141	0.141	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.795	0.897	36.482	7.366	7.366	0.000	0.000	0.000	0.000
158	A	159	MET	0	-0.043	0.012	30.683	0.028	0.028	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.081	-0.078	35.078	-0.188	-0.188	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.042	0.021	34.613	-0.140	-0.140	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.062	-0.042	29.581	-0.415	-0.415	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.045	-0.027	27.928	-0.273	-0.273	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.030	-0.001	28.365	0.395	0.395	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.010	0.014	28.027	-0.462	-0.462	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.009	-0.017	25.611	-0.119	-0.119	0.000	0.000	0.000	0.000
166	A	167	HIS	0	0.016	-0.001	27.596	0.089	0.089	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.035	-0.006	30.227	0.307	0.307	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.876	0.931	33.210	8.938	8.938	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.009	-0.007	36.246	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.752	-0.848	38.739	-6.842	-6.842	0.000	0.000	0.000	0.000
171	A	172	PRO	0	-0.005	0.005	42.485	0.042	0.042	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.064	-0.038	44.508	0.169	0.169	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.078	-0.060	44.963	0.068	0.068	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.011	0.016	42.595	0.019	0.019	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.017	-0.029	41.088	-0.158	-0.158	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.021	0.016	32.497	-0.102	-0.102	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.020	-0.014	37.882	0.127	0.127	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.000	-0.003	33.727	-0.231	-0.231	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.037	0.021	33.345	0.232	0.232	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.019	0.006	31.887	-0.361	-0.361	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.010	-0.003	27.795	0.236	0.236	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.003	0.011	30.316	-0.345	-0.345	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.018	0.008	31.808	-0.178	-0.178	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.007	-0.040	33.739	-0.104	-0.104	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.010	0.010	31.151	0.011	0.011	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.014	0.004	25.695	0.072	0.072	0.000	0.000	0.000	0.000
187	A	188	CYS	0	-0.056	-0.018	29.535	0.053	0.053	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.022	-0.001	31.541	0.286	0.286	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.810	-0.906	34.538	-7.903	-7.903	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.814	-0.868	36.566	-7.673	-7.673	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.032	-0.028	35.615	-0.360	-0.360	0.000	0.000	0.000	0.000
192	A	193	CYS	0	-0.031	0.011	35.822	0.195	0.195	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.011	0.003	36.833	-0.190	-0.190	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.046	-0.055	33.000	0.169	0.169	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.751	-0.819	38.427	-7.161	-7.161	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.034	-0.017	35.947	0.046	0.046	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.054	0.029	39.287	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.053	0.015	39.596	-0.205	-0.205	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.928	-0.955	39.219	-7.471	-7.471	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.042	-0.029	36.709	-0.181	-0.181	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.952	-0.971	37.018	-7.927	-7.927	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.017	-0.001	36.955	0.068	0.068	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.002	0.007	39.535	0.190	0.190	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.086	-0.088	42.049	0.168	0.168	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.688	-0.807	37.260	-8.329	-8.329	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.018	-0.004	40.748	0.186	0.186	0.000	0.000	0.000	0.000
207	A	208	TRP	0	-0.045	-0.036	36.395	-0.198	-0.198	0.000	0.000	0.000	0.000
208	A	209	PHE	0	-0.006	-0.002	39.492	0.202	0.202	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.819	0.887	40.227	7.392	7.392	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.002	0.002	37.413	0.156	0.156	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.033	-0.012	40.788	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.001	-0.030	36.613	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.039	-0.016	28.300	-0.129	-0.129	0.000	0.000	0.000	0.000
214	A	215	CYS	0	-0.042	-0.016	32.497	0.016	0.016	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.053	-0.015	25.967	-0.102	-0.102	0.000	0.000	0.000	0.000
216	A	217	MET	0	0.002	0.018	30.400	0.173	0.173	0.000	0.000	0.000	0.000
217	A	218	HIS	0	-0.032	-0.026	26.133	0.038	0.038	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.757	-0.869	29.986	-9.330	-9.330	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.024	-0.024	32.770	0.164	0.164	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.048	0.025	36.542	-0.066	-0.066	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.009	-0.010	38.978	0.018	0.018	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.023	-0.026	41.633	0.009	0.009	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.916	0.946	45.324	6.021	6.021	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.839	-0.892	47.946	-6.102	-6.102	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.011	-0.007	45.990	0.055	0.055	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.010	0.023	38.649	-0.134	-0.134	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.030	-0.022	41.288	0.150	0.150	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.036	0.019	36.154	-0.196	-0.196	0.000	0.000	0.000	0.000
229	A	230	HIS	0	0.000	-0.002	34.590	0.408	0.408	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.048	-0.023	37.130	-0.210	-0.210	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.072	0.028	34.675	0.187	0.187	0.000	0.000	0.000	0.000
232	A	233	PRO	0	0.024	0.030	34.823	-0.269	-0.269	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.012	-0.009	29.126	-0.200	-0.200	0.000	0.000	0.000	0.000
234	A	235	ILE	0	0.045	0.022	31.474	-0.091	-0.091	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.041	0.002	29.189	-0.330	-0.330	0.000	0.000	0.000	0.000
236	A	237	SER	0	0.001	-0.024	29.278	0.225	0.225	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.062	0.014	26.325	-0.451	-0.451	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.809	-0.881	28.954	-9.445	-9.445	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.896	0.949	26.932	10.532	10.532	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.048	-0.009	23.634	-0.387	-0.387	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.955	-0.983	25.035	-10.125	-10.125	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.781	0.879	27.494	9.349	9.349	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.017	0.002	23.370	-0.116	-0.116	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.043	-0.016	22.942	-0.404	-0.404	0.000	0.000	0.000	0.000
245	A	246	PRO	0	-0.005	-0.003	22.228	-0.219	-0.219	0.000	0.000	0.000	0.000
246	A	247	HIS	0	0.027	0.019	23.022	0.860	0.860	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.009	-0.011	24.976	0.301	0.301	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.014	-0.011	26.752	-0.404	-0.404	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.019	-0.009	29.507	0.138	0.138	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.768	-0.856	32.555	-8.052	-8.052	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.010	0.001	36.154	0.190	0.190	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.091	-0.062	38.664	0.260	0.260	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.014	0.009	37.606	0.196	0.196	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.006	0.014	41.235	-0.034	-0.034	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.009	0.013	39.176	-0.196	-0.196	0.000	0.000	0.000	0.000
256	A	257	TYR	0	0.003	-0.020	41.149	0.288	0.288	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.016	-0.004	41.464	-0.215	-0.215	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.026	0.006	42.378	0.191	0.191	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.046	-0.026	43.471	-0.119	-0.119	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.037	0.009	41.720	0.134	0.134	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.013	-0.011	45.380	-0.067	-0.067	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.760	0.844	43.782	6.910	6.910	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.804	0.865	46.023	6.162	6.162	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.029	0.013	45.909	-0.098	-0.098	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.875	-0.900	46.979	-6.088	-6.088	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.008	0.015	44.248	0.097	0.097	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.858	0.919	47.816	6.158	6.158	0.000	0.000	0.000	0.000
268	A	269	GLN	0	0.035	-0.002	44.442	-0.084	-0.084	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.980	-0.993	48.116	-5.851	-5.851	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.846	-0.913	49.443	-6.035	-6.035	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.074	-0.026	44.513	-0.031	-0.031	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.796	0.900	48.461	5.944	5.944	0.000	0.000	0.000	0.000
273	A	274	TRP	0	0.014	0.011	41.197	-0.187	-0.187	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.003	0.000	46.894	0.126	0.126	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.831	0.891	45.939	6.128	6.128	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.844	0.910	43.209	7.363	7.363	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.911	-0.962	45.114	-6.623	-6.623	0.000	0.000	0.000	0.000
278	A	279	ASN	0	-0.070	-0.048	38.660	-0.210	-0.210	0.000	0.000	0.000	0.000
279	A	280	CYS	0	-0.007	0.015	39.528	0.088	0.088	0.000	0.000	0.000	0.000
280	A	281	PHE	0	0.011	-0.004	30.113	-0.190	-0.190	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.051	0.024	35.617	0.104	0.104	0.000	0.000	0.000	0.000
282	A	283	SER	0	-0.042	-0.006	29.504	-0.082	-0.082	0.000	0.000	0.000	0.000
283	A	284	HIS	1	0.802	0.859	28.220	10.332	10.332	0.000	0.000	0.000	0.000
284	A	285	VAL	0	0.006	-0.003	33.484	0.216	0.216	0.000	0.000	0.000	0.000
285	A	286	MET	0	-0.078	-0.005	36.006	-0.063	-0.063	0.000	0.000	0.000	0.000
286	A	287	ASN	0	0.038	0.006	37.895	-0.096	-0.096	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.009	-0.007	40.636	0.017	0.017	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.017	0.002	43.372	0.042	0.042	0.000	0.000	0.000	0.000
289	A	290	GLN	0	0.019	0.005	46.995	-0.104	-0.104	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.880	-0.929	50.474	-5.821	-5.821	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.023	-0.008	53.732	0.063	0.063	0.000	0.000	0.000	0.000
292	A	293	THR	0	-0.056	-0.051	55.213	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.855	0.933	52.308	5.577	5.577	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.006	-0.001	46.396	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	296	HIS	0	-0.008	-0.009	47.318	-0.080	-0.080	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.020	-0.004	40.885	-0.081	-0.081	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.741	-0.794	41.456	-7.028	-7.028	0.000	0.000	0.000	0.000
298	A	299	VAL	0	0.066	0.024	37.809	-0.215	-0.215	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.051	-0.022	34.251	0.173	0.173	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.790	-0.861	36.246	-7.536	-7.536	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.029	-0.014	35.300	0.031	0.031	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.884	-0.931	37.302	-7.530	-7.530	0.000	0.000	0.000	0.000
303	A	304	ASN	0	0.008	-0.006	35.513	-0.040	-0.040	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.005	-0.020	29.212	-0.210	-0.210	0.000	0.000	0.000	0.000
305	A	306	MET	0	-0.027	0.004	29.692	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	307	PHE	0	0.006	-0.013	25.753	-0.426	-0.426	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.016	0.009	24.114	0.053	0.053	0.000	0.000	0.000	0.000
308	A	309	PHE	0	-0.017	-0.019	21.257	-0.104	-0.104	0.000	0.000	0.000	0.000
309	A	310	PHE	0	-0.039	-0.027	22.164	-0.363	-0.363	0.000	0.000	0.000	0.000
310	A	311	PRO	0	0.023	0.007	25.263	0.413	0.413	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.800	-0.902	28.441	-8.723	-8.723	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.060	-0.035	31.764	-0.174	-0.174	0.000	0.000	0.000	0.000
313	A	314	HIS	0	-0.061	-0.034	33.211	0.060	0.060	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.043	-0.010	32.379	0.101	0.101	0.000	0.000	0.000	0.000
315	A	316	ALA	0	-0.037	-0.008	33.460	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.030	-0.021	31.608	-0.310	-0.310	0.000	0.000	0.000	0.000
317	A	318	PHE	0	0.016	-0.001	29.111	0.144	0.144	0.000	0.000	0.000	0.000
318	A	319	ASN	0	0.041	0.023	31.207	0.018	0.018	0.000	0.000	0.000	0.000
319	A	320	PRO	0	0.017	-0.006	30.615	0.067	0.067	0.000	0.000	0.000	0.000
320	A	321	GLN	0	0.000	-0.004	32.756	-0.025	-0.025	0.000	0.000	0.000	0.000
321	A	322	GLN	0	-0.017	-0.016	36.435	-0.097	-0.097	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.002	0.022	31.846	0.057	0.057	0.000	0.000	0.000	0.000
323	A	324	MET	0	-0.066	-0.038	33.334	-0.259	-0.259	0.000	0.000	0.000	0.000
324	A	325	SER	0	0.012	-0.013	33.919	0.188	0.188	0.000	0.000	0.000	0.000
325	A	326	ARG	1	0.882	0.932	36.008	7.789	7.789	0.000	0.000	0.000	0.000
326	A	327	LEU	0	0.000	0.013	38.639	0.038	0.038	0.000	0.000	0.000	0.000
327	A	328	THR	0	-0.030	-0.027	40.247	0.266	0.266	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.854	0.913	42.410	6.628	6.628	0.000	0.000	0.000	0.000
329	A	330	TRP	0	-0.055	-0.048	39.795	0.065	0.065	0.000	0.000	0.000	0.000
330	A	331	THR	0	0.000	-0.011	45.879	-0.027	-0.027	0.000	0.000	0.000	0.000
331	A	332	VAL	0	0.013	0.014	47.800	0.041	0.041	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.728	-0.841	50.362	-5.589	-5.589	0.000	0.000	0.000	0.000
333	A	334	MET	0	0.018	0.030	50.581	0.001	0.001	0.000	0.000	0.000	0.000
334	A	335	ALA	0	-0.038	-0.015	54.046	0.049	0.049	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.043	-0.018	54.596	0.090	0.090	0.000	0.000	0.000	0.000
336	A	337	ASN	0	-0.002	-0.015	56.799	-0.041	-0.041	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.025	0.004	54.736	0.048	0.048	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.804	-0.905	50.092	-6.141	-6.141	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.918	-0.955	50.317	-6.226	-6.226	0.000	0.000	0.000	0.000
340	A	341	PHE	0	-0.028	-0.019	44.181	0.003	0.003	0.000	0.000	0.000	0.000
341	A	342	ASP	-1	-0.944	-0.967	50.454	-5.694	-5.694	0.000	0.000	0.000	0.000
342	A	343	SER	0	-0.025	-0.029	50.799	0.062	0.062	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.037	0.014	45.540	-0.139	-0.139	0.000	0.000	0.000	0.000
344	A	345	THR	0	-0.020	0.002	47.351	0.136	0.136	0.000	0.000	0.000	0.000
345	A	346	ARG	1	0.851	0.916	43.148	7.058	7.058	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.014	-0.004	43.701	0.147	0.147	0.000	0.000	0.000	0.000
347	A	348	THR	0	-0.063	-0.067	41.052	0.030	0.030	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.834	-0.908	42.997	-7.070	-7.070	0.000	0.000	0.000	0.000
349	A	350	THR	0	-0.054	-0.017	38.005	-0.131	-0.131	0.000	0.000	0.000	0.000
350	A	351	ALA	0	-0.011	-0.003	35.916	-0.015	-0.015	0.000	0.000	0.000	0.000
351	A	352	GLY	0	0.071	0.005	33.718	-0.108	-0.108	0.000	0.000	0.000	0.000
352	A	353	GLU	-1	-0.804	-0.864	30.306	-9.836	-9.836	0.000	0.000	0.000	0.000
353	A	354	PHE	0	-0.028	-0.031	24.882	-0.054	-0.054	0.000	0.000	0.000	0.000
354	A	355	PRO	0	-0.033	0.000	30.749	0.081	0.081	0.000	0.000	0.000	0.000
355	A	356	ARG	1	0.799	0.878	30.273	9.566	9.566	0.000	0.000	0.000	0.000
356	A	357	ILE	0	0.039	0.018	35.369	0.219	0.219	0.000	0.000	0.000	0.000
357	A	358	ASP	-1	-0.711	-0.824	37.636	-7.607	-7.607	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.818	-0.906	35.255	-8.603	-8.603	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.723	0.829	38.776	7.198	7.198	0.000	0.000	0.000	0.000
360	A	361	MET	0	-0.048	-0.021	42.092	0.200	0.200	0.000	0.000	0.000	0.000
361	A	362	THR	0	-0.006	-0.006	39.614	0.024	0.024	0.000	0.000	0.000	0.000
362	A	363	GLY	0	-0.027	-0.010	41.813	0.117	0.117	0.000	0.000	0.000	0.000
363	A	364	LEU	0	-0.049	-0.033	44.431	0.230	0.230	0.000	0.000	0.000	0.000
364	A	365	PRO	0	-0.036	-0.029	46.230	-0.100	-0.100	0.000	0.000	0.000	0.000
365	A	366	TYR	0	-0.050	-0.042	42.132	-0.026	-0.026	0.000	0.000	0.000	0.000
366	A	367	ARG	1	0.802	0.868	46.537	6.392	6.392	0.000	0.000	0.000	0.000
367	A	368	TYR	0	-0.018	-0.019	42.663	0.048	0.048	0.000	0.000	0.000	0.000
368	A	369	GLY	0	0.066	0.016	39.888	-0.087	-0.087	0.000	0.000	0.000	0.000
369	A	370	TRP	0	-0.038	-0.023	35.837	0.056	0.056	0.000	0.000	0.000	0.000
370	A	371	MET	0	-0.047	-0.016	34.095	0.022	0.022	0.000	0.000	0.000	0.000
371	A	372	LEU	0	-0.027	0.004	27.826	-0.040	-0.040	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.801	-0.897	32.143	-8.139	-8.139	0.000	0.000	0.000	0.000
373	A	374	MET	0	-0.030	-0.008	31.019	-0.318	-0.318	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.758	-0.865	33.322	-7.903	-7.903	0.000	0.000	0.000	0.000
375	A	376	MET	0	-0.049	-0.034	31.679	-0.160	-0.160	0.000	0.000	0.000	0.000
376	A	377	LYS	1	0.878	0.934	35.822	7.875	7.875	0.000	0.000	0.000	0.000
377	A	378	ARG	1	0.854	0.941	34.781	8.419	8.419	0.000	0.000	0.000	0.000
378	A	379	PRO	0	0.005	0.010	35.319	-0.129	-0.129	0.000	0.000	0.000	0.000
379	A	380	VAL	0	0.007	-0.016	29.048	-0.166	-0.166	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.903	-0.934	29.828	-9.842	-9.842	0.000	0.000	0.000	0.000
381	A	382	LEU	0	-0.080	-0.041	23.948	-0.350	-0.350	0.000	0.000	0.000	0.000
382	A	383	LYS	1	0.894	0.934	24.530	11.396	11.396	0.000	0.000	0.000	0.000
383	A	384	GLY	0	0.030	0.016	21.474	-0.573	-0.573	0.000	0.000	0.000	0.000
384	A	385	GLY	0	0.026	0.027	20.375	0.577	0.577	0.000	0.000	0.000	0.000
385	A	386	SER	0	-0.046	-0.023	21.330	0.198	0.198	0.000	0.000	0.000	0.000
386	A	387	ALA	0	0.008	0.007	19.666	-0.225	-0.225	0.000	0.000	0.000	0.000
387	A	388	GLY	0	0.008	0.006	20.832	-0.060	-0.060	0.000	0.000	0.000	0.000
388	A	389	GLY	0	-0.022	-0.001	23.586	0.345	0.345	0.000	0.000	0.000	0.000
389	A	390	PHE	0	-0.015	0.001	25.058	0.196	0.196	0.000	0.000	0.000	0.000
390	A	391	LEU	0	-0.008	-0.006	26.109	-0.389	-0.389	0.000	0.000	0.000	0.000
391	A	392	MET	0	0.026	0.026	27.121	0.511	0.511	0.000	0.000	0.000	0.000
392	A	393	ASN	0	0.010	-0.012	28.485	-0.158	-0.158	0.000	0.000	0.000	0.000
393	A	394	CYS	0	-0.037	-0.016	30.818	0.171	0.171	0.000	0.000	0.000	0.000
394	A	395	LEU	0	0.009	0.026	32.769	-0.201	-0.201	0.000	0.000	0.000	0.000
395	A	396	PHE	0	-0.023	-0.024	34.235	0.249	0.249	0.000	0.000	0.000	0.000
396	A	397	LEU	0	0.012	0.014	37.239	-0.114	-0.114	0.000	0.000	0.000	0.000
397	A	398	LYS	1	0.790	0.894	40.094	7.049	7.049	0.000	0.000	0.000	0.000
398	A	399	ASP	-1	-0.707	-0.828	42.974	-6.469	-6.469	0.000	0.000	0.000	0.000
399	A	400	HIS	0	-0.015	-0.025	43.182	0.203	0.203	0.000	0.000	0.000	0.000
400	A	401	GLN	0	-0.058	-0.019	47.949	0.072	0.072	0.000	0.000	0.000	0.000
401	A	402	THR	0	-0.073	-0.065	50.007	0.114	0.114	0.000	0.000	0.000	0.000
402	A	403	GLY	0	0.016	0.025	48.931	0.078	0.078	0.000	0.000	0.000	0.000
403	A	404	ALA	0	-0.016	0.002	48.030	-0.105	-0.105	0.000	0.000	0.000	0.000
404	A	405	GLU	-1	-0.753	-0.863	43.215	-7.312	-7.312	0.000	0.000	0.000	0.000
405	A	406	GLN	0	-0.038	-0.012	41.861	-0.033	-0.033	0.000	0.000	0.000	0.000
406	A	407	HIS	1	0.773	0.845	38.965	7.564	7.564	0.000	0.000	0.000	0.000
407	A	408	TRP	0	0.047	0.037	31.853	-0.068	-0.068	0.000	0.000	0.000	0.000
408	A	409	TRP	0	-0.010	-0.020	33.021	-0.099	-0.099	0.000	0.000	0.000	0.000
409	A	410	CYS	0	-0.009	0.016	29.782	-0.029	-0.029	0.000	0.000	0.000	0.000
410	A	411	GLY	0	0.034	0.022	31.096	-0.183	-0.183	0.000	0.000	0.000	0.000
411	A	412	PRO	0	-0.022	-0.011	30.802	-0.244	-0.244	0.000	0.000	0.000	0.000
412	A	413	THR	0	0.009	-0.006	27.188	-0.122	-0.122	0.000	0.000	0.000	0.000
413	A	414	SER	0	-0.020	-0.014	25.843	-0.477	-0.477	0.000	0.000	0.000	0.000
414	A	415	SER	0	0.003	-0.013	24.026	0.130	0.130	0.000	0.000	0.000	0.000
415	A	416	LEU	0	-0.007	0.003	25.977	-0.254	-0.254	0.000	0.000	0.000	0.000
416	A	417	GLN	0	0.017	0.005	19.849	-0.134	-0.134	0.000	0.000	0.000	0.000
417	A	418	GLU	-1	-0.725	-0.861	25.514	-10.272	-10.272	0.000	0.000	0.000	0.000
418	A	419	PRO	0	-0.022	-0.009	27.879	-0.191	-0.191	0.000	0.000	0.000	0.000
419	A	420	ALA	0	0.015	0.008	30.335	0.076	0.076	0.000	0.000	0.000	0.000
420	A	421	PHE	0	0.010	0.004	32.072	0.056	0.056	0.000	0.000	0.000	0.000
421	A	422	ILE	0	-0.014	-0.003	33.376	-0.129	-0.129	0.000	0.000	0.000	0.000
422	A	423	PRO	0	0.016	0.008	37.079	0.157	0.157	0.000	0.000	0.000	0.000
423	A	424	ARG	1	0.808	0.890	40.711	6.984	6.984	0.000	0.000	0.000	0.000
424	A	425	SER	0	-0.019	-0.020	43.028	0.075	0.075	0.000	0.000	0.000	0.000
425	A	426	LYS	1	0.909	0.939	43.898	6.537	6.537	0.000	0.000	0.000	0.000
426	A	427	ASP	-1	-0.841	-0.907	44.800	-6.442	-6.442	0.000	0.000	0.000	0.000
427	A	428	ALA	0	-0.041	0.006	45.261	0.138	0.138	0.000	0.000	0.000	0.000
428	A	429	PRO	0	0.028	0.006	47.212	-0.024	-0.024	0.000	0.000	0.000	0.000
429	A	430	GLU	-1	-0.748	-0.862	44.628	-7.029	-7.029	0.000	0.000	0.000	0.000
430	A	431	GLY	0	-0.006	-0.015	42.257	0.068	0.068	0.000	0.000	0.000	0.000
431	A	432	ASP	-1	-0.876	-0.927	43.065	-6.936	-6.936	0.000	0.000	0.000	0.000
432	A	433	GLY	0	0.052	0.029	41.127	-0.037	-0.037	0.000	0.000	0.000	0.000
433	A	434	TRP	0	-0.032	-0.021	36.956	0.040	0.040	0.000	0.000	0.000	0.000
434	A	435	ILE	0	-0.010	0.007	33.575	-0.061	-0.061	0.000	0.000	0.000	0.000
435	A	436	VAL	0	0.010	0.011	30.407	-0.033	-0.033	0.000	0.000	0.000	0.000
436	A	437	GLN	0	0.039	0.013	28.292	0.181	0.181	0.000	0.000	0.000	0.000
437	A	438	VAL	0	0.010	0.018	21.820	-0.033	-0.033	0.000	0.000	0.000	0.000
438	A	439	CYS	0	-0.068	-0.028	25.295	0.232	0.232	0.000	0.000	0.000	0.000
439	A	440	ASN	0	-0.008	-0.005	21.430	-0.911	-0.911	0.000	0.000	0.000	0.000
440	A	441	ARG	1	0.879	0.914	22.548	11.549	11.549	0.000	0.000	0.000	0.000
441	A	442	LEU	0	-0.009	-0.015	21.187	-0.599	-0.599	0.000	0.000	0.000	0.000
442	A	443	ALA	0	-0.003	-0.010	21.902	-0.390	-0.390	0.000	0.000	0.000	0.000
443	A	444	ASP	-1	-0.918	-0.953	22.943	-12.637	-12.637	0.000	0.000	0.000	0.000
444	A	445	HIS	0	-0.038	-0.007	17.349	-1.099	-1.099	0.000	0.000	0.000	0.000
445	A	446	LYS	1	0.863	0.931	18.161	13.435	13.435	0.000	0.000	0.000	0.000
446	A	447	SER	0	0.035	0.018	20.246	-0.137	-0.137	0.000	0.000	0.000	0.000
447	A	448	ASP	-1	-0.773	-0.851	21.966	-11.534	-11.534	0.000	0.000	0.000	0.000
448	A	449	LEU	0	-0.029	-0.012	25.177	-0.272	-0.272	0.000	0.000	0.000	0.000
449	A	450	LEU	0	-0.042	-0.015	27.273	0.245	0.245	0.000	0.000	0.000	0.000
450	A	451	ILE	0	0.041	0.013	30.675	-0.044	-0.044	0.000	0.000	0.000	0.000
451	A	452	PHE	0	0.031	0.006	32.444	0.174	0.174	0.000	0.000	0.000	0.000
452	A	453	GLU	-1	-0.826	-0.901	36.894	-7.375	-7.375	0.000	0.000	0.000	0.000
453	A	454	ALA	0	-0.013	-0.006	38.989	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	455	LEU	0	-0.004	-0.002	39.998	-0.037	-0.037	0.000	0.000	0.000	0.000
455	A	456	ASP	-1	-0.887	-0.921	41.994	-6.932	-6.932	0.000	0.000	0.000	0.000
456	A	457	ILE	0	0.042	0.017	37.650	-0.133	-0.133	0.000	0.000	0.000	0.000
457	A	458	GLU	-1	-0.865	-0.925	39.046	-7.438	-7.438	0.000	0.000	0.000	0.000
458	A	459	LYS	1	0.725	0.849	40.942	7.255	7.255	0.000	0.000	0.000	0.000
459	A	460	GLY	0	-0.014	-0.007	37.300	-0.065	-0.065	0.000	0.000	0.000	0.000
460	A	461	PRO	0	-0.078	-0.034	33.332	0.146	0.146	0.000	0.000	0.000	0.000
461	A	462	VAL	0	0.013	0.004	36.218	0.045	0.045	0.000	0.000	0.000	0.000
462	A	463	ALA	0	-0.006	-0.003	34.426	0.070	0.070	0.000	0.000	0.000	0.000
463	A	464	THR	0	-0.010	-0.005	29.823	-0.194	-0.194	0.000	0.000	0.000	0.000
464	A	465	VAL	0	0.015	0.006	27.182	0.044	0.044	0.000	0.000	0.000	0.000
465	A	466	HIS	1	0.769	0.847	25.681	10.808	10.808	0.000	0.000	0.000	0.000
466	A	467	LEU	0	0.039	0.028	20.108	0.003	0.003	0.000	0.000	0.000	0.000
467	A	468	PRO	0	-0.048	-0.029	20.045	-0.020	-0.020	0.000	0.000	0.000	0.000
468	A	469	PHE	0	-0.002	-0.017	15.691	-0.760	-0.760	0.000	0.000	0.000	0.000
469	A	470	ALA	0	0.020	0.011	15.522	0.876	0.876	0.000	0.000	0.000	0.000
470	A	471	LEU	0	-0.053	-0.017	15.483	-1.162	-1.162	0.000	0.000	0.000	0.000
471	A	472	ARG	1	0.768	0.868	11.084	23.528	23.528	0.000	0.000	0.000	0.000
472	A	473	PHE	0	0.050	-0.003	15.946	0.879	0.879	0.000	0.000	0.000	0.000
473	A	474	GLY	0	0.019	0.011	17.833	-0.712	-0.712	0.000	0.000	0.000	0.000
474	A	475	LEU	0	-0.087	-0.032	19.947	0.307	0.307	0.000	0.000	0.000	0.000
475	A	476	HIS	0	-0.031	-0.027	22.831	0.061	0.061	0.000	0.000	0.000	0.000
476	A	477	GLY	0	0.017	-0.003	24.654	-0.520	-0.520	0.000	0.000	0.000	0.000
477	A	478	ASN	0	-0.025	-0.016	26.663	0.730	0.730	0.000	0.000	0.000	0.000
478	A	479	TRP	0	0.003	0.002	29.244	-0.483	-0.483	0.000	0.000	0.000	0.000
479	A	480	ALA	0	-0.005	0.005	31.904	0.145	0.145	0.000	0.000	0.000	0.000
480	A	481	ASN	0	0.024	0.016	33.499	-0.304	-0.304	0.000	0.000	0.000	0.000
481	A	482	ALA	0	0.044	0.022	34.567	-0.144	-0.144	0.000	0.000	0.000	0.000
482	A	483	GLU	-1	-0.861	-0.938	35.514	-8.107	-8.107	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.961	-0.974	35.283	-8.107	-8.107	0.000	0.000	0.000	0.000
484	A	485	ILE	0	-0.095	-0.061	30.638	-0.292	-0.292	0.000	0.000	0.000	0.000
485	A	486	GLY	0	0.001	0.008	31.808	-0.269	-0.269	0.000	0.000	0.000	0.000
486	A	487	LEU	0	-0.083	-0.034	29.787	-0.208	-0.208	0.000	0.000	0.000	0.000
487	A	488	ALA	0	-0.035	-0.021	33.896	0.235	0.235	0.000	0.000	0.000	0.000
488	A	489	ALA	-1	-0.849	-0.908	36.817	-7.933	-7.933	0.000	0.000	0.000	0.000

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