FMO DATABASE

FMODB ID: Z9G7N

Calculation Name: 2AR0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: unknown atom or ion

Ligand 3-letter code: UNX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AR0

Chain ID: A

ChEMBL ID:

UniProt ID: P08957

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	492
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9448106.897603
FMO2-HF: Nuclear repulsion	9253789.908872
FMO2-HF: Total energy	-194316.988731
FMO2-MP2: Total energy	-194884.369999

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:6:ASN)

Summations of interaction energy for fragment #1(A:6: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.
-275.925	-271.996	1.684	-2.073	-3.538	-0.013

Interaction energy analysis for fragmet #1(A:6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.910

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	8	LEU	0	0.081	0.043	3.846	4.139	5.549	0.002	-0.470	-0.941	0.000
4	A	9	VAL	0	0.005	0.015	2.213	3.845	5.034	1.663	-1.021	-1.830	-0.010
5	A	10	ALA	0	-0.008	-0.010	3.853	12.522	12.961	0.000	-0.146	-0.293	0.000
461	A	498	ALA	0	0.015	-0.006	4.770	-2.490	-2.476	-0.001	-0.005	-0.008	0.000
464	A	501	GLU	-1	-0.920	-0.960	3.456	-70.078	-69.201	0.020	-0.431	-0.466	-0.003
6	A	11	LYS	1	0.830	0.915	5.823	35.845	35.845	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.067	0.027	6.765	4.659	4.659	0.000	0.000	0.000	0.000
8	A	13	TRP	0	0.020	-0.001	6.888	3.210	3.210	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.899	0.947	9.517	31.786	31.786	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.022	0.026	11.991	2.113	2.113	0.000	0.000	0.000	0.000
11	A	16	CYS	0	-0.046	-0.022	11.610	1.390	1.390	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.858	-0.910	14.294	-16.740	-16.740	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.029	-0.026	16.612	0.404	0.404	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.025	-0.001	15.495	0.913	0.913	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.890	0.953	14.791	19.206	19.206	0.000	0.000	0.000	0.000
16	A	21	ASP	-1	-0.919	-0.954	19.672	-13.884	-13.884	0.000	0.000	0.000	0.000
17	A	22	GLY	0	-0.016	-0.014	22.074	0.582	0.582	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.029	-0.023	23.498	0.497	0.497	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.048	-0.009	19.031	0.222	0.222	0.000	0.000	0.000	0.000
20	A	25	SER	0	0.006	-0.004	20.451	-0.513	-0.513	0.000	0.000	0.000	0.000
21	A	26	TYR	0	0.102	0.017	15.585	-0.784	-0.784	0.000	0.000	0.000	0.000
22	A	27	GLN	0	-0.034	-0.009	15.876	-0.734	-0.734	0.000	0.000	0.000	0.000
23	A	28	ASN	0	-0.012	-0.015	17.359	-0.372	-0.372	0.000	0.000	0.000	0.000
24	A	29	TYR	0	0.006	0.007	13.415	0.154	0.154	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.094	0.040	11.319	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	31	ASN	0	0.031	0.023	13.831	-0.434	-0.434	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.741	-0.819	17.445	-13.873	-13.873	0.000	0.000	0.000	0.000
28	A	33	LEU	0	-0.007	-0.012	11.612	0.355	0.355	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.040	0.020	14.828	0.041	0.041	0.000	0.000	0.000	0.000
30	A	35	SER	0	-0.038	-0.025	15.806	0.828	0.828	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.062	-0.034	17.840	0.618	0.618	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.053	0.007	12.173	0.395	0.395	0.000	0.000	0.000	0.000
33	A	38	PHE	0	0.042	0.029	16.380	0.273	0.273	0.000	0.000	0.000	0.000
34	A	39	LEU	0	0.009	-0.002	18.702	0.649	0.649	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.802	0.911	17.095	18.602	18.602	0.000	0.000	0.000	0.000
36	A	41	MET	0	0.040	0.020	16.855	0.670	0.670	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.014	-0.011	18.795	0.673	0.673	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.845	0.904	22.458	13.519	13.519	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.932	-0.970	18.475	-15.314	-15.314	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.019	-0.005	20.868	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.002	0.009	22.525	0.425	0.425	0.000	0.000	0.000	0.000
42	A	47	GLN	0	-0.019	-0.027	25.667	0.415	0.415	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.842	-0.946	25.620	-11.794	-11.794	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.074	-0.044	27.035	0.168	0.168	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.913	-0.941	28.662	-10.498	-10.498	0.000	0.000	0.000	0.000
46	A	51	TYR	0	-0.050	-0.013	24.699	0.025	0.025	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.002	-0.001	24.651	0.122	0.122	0.000	0.000	0.000	0.000
48	A	53	PRO	0	-0.013	-0.007	28.843	0.346	0.346	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.909	-0.967	31.578	-9.123	-9.123	0.000	0.000	0.000	0.000
50	A	55	GLY	0	-0.040	-0.013	33.537	0.167	0.167	0.000	0.000	0.000	0.000
51	A	56	TYR	0	-0.110	-0.070	30.027	0.071	0.071	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.960	0.983	27.400	10.050	10.050	0.000	0.000	0.000	0.000
53	A	58	TRP	0	0.003	-0.008	19.946	0.083	0.083	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.717	-0.851	25.234	-11.861	-11.861	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.857	-0.910	27.835	-10.006	-10.006	0.000	0.000	0.000	0.000
56	A	61	LEU	0	0.000	0.007	23.726	0.398	0.398	0.000	0.000	0.000	0.000
57	A	62	LYS	1	0.817	0.917	23.847	12.898	12.898	0.000	0.000	0.000	0.000
58	A	63	SER	0	-0.011	-0.010	26.135	0.198	0.198	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.906	0.949	29.638	10.208	10.208	0.000	0.000	0.000	0.000
60	A	65	ILE	0	0.031	0.039	29.121	-0.377	-0.377	0.000	0.000	0.000	0.000
61	A	66	GLY	0	0.037	0.018	29.288	0.347	0.347	0.000	0.000	0.000	0.000
62	A	67	GLN	0	0.006	-0.020	30.185	-0.151	-0.151	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.900	-0.943	32.628	-9.087	-9.087	0.000	0.000	0.000	0.000
64	A	69	GLN	0	0.033	0.015	26.226	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.000	0.000	27.208	-0.142	-0.142	0.000	0.000	0.000	0.000
66	A	71	GLN	0	-0.062	-0.037	29.114	0.094	0.094	0.000	0.000	0.000	0.000
67	A	72	PHE	0	-0.013	0.002	28.856	0.135	0.135	0.000	0.000	0.000	0.000
68	A	73	TYR	0	0.059	0.018	21.568	0.061	0.061	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.914	0.955	28.099	10.536	10.536	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.927	0.968	29.767	8.988	8.988	0.000	0.000	0.000	0.000
71	A	76	MET	0	-0.014	0.009	26.014	0.215	0.215	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.009	0.000	23.975	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.024	0.016	27.999	0.021	0.021	0.000	0.000	0.000	0.000
74	A	79	HIS	0	-0.036	-0.023	31.452	0.186	0.186	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.012	-0.008	26.173	0.169	0.169	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.038	0.025	29.280	-0.196	-0.196	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-1.005	-0.989	30.033	-8.873	-8.873	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.850	-0.935	32.618	-9.672	-9.672	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.901	-0.987	34.359	-8.690	-8.690	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.890	0.971	31.614	9.597	9.597	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.868	0.919	30.568	8.737	8.737	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.002	0.006	26.121	-0.230	-0.230	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.040	0.022	25.562	-0.477	-0.477	0.000	0.000	0.000	0.000
84	A	89	GLN	0	-0.019	0.004	26.245	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.037	-0.026	26.251	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.043	-0.009	20.950	-0.296	-0.296	0.000	0.000	0.000	0.000
87	A	92	PHE	0	0.023	0.000	22.717	-0.448	-0.448	0.000	0.000	0.000	0.000
88	A	93	HIS	0	0.020	0.023	25.755	0.409	0.409	0.000	0.000	0.000	0.000
89	A	94	ASN	0	-0.080	-0.049	26.699	-0.097	-0.097	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.000	0.025	23.013	-0.115	-0.115	0.000	0.000	0.000	0.000
91	A	96	SER	0	-0.040	-0.028	25.176	0.494	0.494	0.000	0.000	0.000	0.000
92	A	97	THR	0	-0.065	-0.045	22.846	-0.212	-0.212	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.055	-0.059	22.334	0.452	0.452	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.010	0.010	21.023	0.127	0.127	0.000	0.000	0.000	0.000
95	A	100	THR	0	-0.038	-0.032	24.576	0.696	0.696	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.945	-0.966	25.987	-11.218	-11.218	0.000	0.000	0.000	0.000
97	A	102	PRO	0	-0.047	-0.027	26.559	-0.329	-0.329	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.960	0.962	27.436	10.561	10.561	0.000	0.000	0.000	0.000
99	A	104	GLN	0	0.078	0.044	22.419	-0.648	-0.648	0.000	0.000	0.000	0.000
100	A	105	ILE	0	0.000	0.014	22.253	-0.602	-0.602	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.002	-0.005	23.006	-0.206	-0.206	0.000	0.000	0.000	0.000
102	A	107	ALA	0	-0.008	0.018	21.813	-0.237	-0.237	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.040	0.035	16.344	-0.513	-0.513	0.000	0.000	0.000	0.000
104	A	109	VAL	0	0.007	0.003	18.693	-0.716	-0.716	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.042	-0.040	20.708	-0.331	-0.331	0.000	0.000	0.000	0.000
106	A	111	ASN	0	-0.051	-0.032	16.549	-0.835	-0.835	0.000	0.000	0.000	0.000
107	A	112	MET	0	0.011	0.017	14.882	-0.725	-0.725	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.791	-0.892	16.834	-14.672	-14.672	0.000	0.000	0.000	0.000
109	A	114	SER	0	-0.136	-0.080	18.945	-0.216	-0.216	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.106	-0.041	11.786	-0.483	-0.483	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.875	-0.933	10.886	-27.215	-27.215	0.000	0.000	0.000	0.000
112	A	117	TRP	-1	-0.857	-0.933	9.874	-32.580	-32.580	0.000	0.000	0.000	0.000
113	A	150	GLN	0	0.053	0.022	27.034	0.021	0.021	0.000	0.000	0.000	0.000
114	A	151	TYR	0	-0.023	-0.015	29.801	0.031	0.031	0.000	0.000	0.000	0.000
115	A	152	PHE	0	-0.020	-0.003	32.818	0.254	0.254	0.000	0.000	0.000	0.000
116	A	153	THR	0	0.009	-0.011	34.558	-0.132	-0.132	0.000	0.000	0.000	0.000
117	A	154	PRO	0	0.014	0.025	36.274	0.190	0.190	0.000	0.000	0.000	0.000
118	A	155	ARG	1	0.893	0.939	39.026	6.949	6.949	0.000	0.000	0.000	0.000
119	A	156	PRO	0	0.039	0.027	41.572	0.110	0.110	0.000	0.000	0.000	0.000
120	A	157	LEU	0	0.026	0.025	38.957	0.118	0.118	0.000	0.000	0.000	0.000
121	A	158	ILE	0	-0.009	0.000	40.529	0.093	0.093	0.000	0.000	0.000	0.000
122	A	159	LYS	1	0.889	0.959	43.888	6.593	6.593	0.000	0.000	0.000	0.000
123	A	160	THR	0	0.023	0.001	45.599	0.145	0.145	0.000	0.000	0.000	0.000
124	A	161	ILE	0	-0.003	-0.002	42.069	0.093	0.093	0.000	0.000	0.000	0.000
125	A	162	ILE	0	-0.029	-0.009	46.541	0.090	0.090	0.000	0.000	0.000	0.000
126	A	163	HIS	0	-0.017	-0.007	49.287	0.159	0.159	0.000	0.000	0.000	0.000
127	A	164	LEU	0	-0.022	0.005	48.068	0.129	0.129	0.000	0.000	0.000	0.000
128	A	165	LEU	0	-0.010	-0.005	47.362	0.087	0.087	0.000	0.000	0.000	0.000
129	A	166	LYS	1	0.882	0.958	51.580	5.961	5.961	0.000	0.000	0.000	0.000
130	A	167	PRO	0	-0.013	0.004	52.017	0.082	0.082	0.000	0.000	0.000	0.000
131	A	168	GLN	0	-0.016	-0.015	54.686	0.156	0.156	0.000	0.000	0.000	0.000
132	A	169	PRO	0	0.034	0.009	57.536	-0.082	-0.082	0.000	0.000	0.000	0.000
133	A	170	ARG	1	0.784	0.855	59.516	5.200	5.200	0.000	0.000	0.000	0.000
134	A	171	GLU	-1	-0.802	-0.846	55.451	-5.845	-5.845	0.000	0.000	0.000	0.000
135	A	172	VAL	0	-0.023	-0.013	51.677	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	173	VAL	0	0.019	0.005	48.267	-0.082	-0.082	0.000	0.000	0.000	0.000
137	A	174	GLN	0	0.046	0.009	45.212	-0.186	-0.186	0.000	0.000	0.000	0.000
138	A	175	ASP	-1	-0.765	-0.886	41.192	-7.957	-7.957	0.000	0.000	0.000	0.000
139	A	176	PRO	0	-0.020	-0.032	40.445	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	177	ALA	0	-0.009	0.007	36.382	-0.215	-0.215	0.000	0.000	0.000	0.000
141	A	178	ALA	0	0.026	0.033	38.015	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	179	GLY	0	0.051	0.030	36.686	0.040	0.040	0.000	0.000	0.000	0.000
143	A	180	THR	0	-0.060	-0.045	37.327	0.101	0.101	0.000	0.000	0.000	0.000
144	A	181	ALA	0	0.032	0.005	39.826	0.208	0.208	0.000	0.000	0.000	0.000
145	A	182	GLY	0	-0.003	0.006	41.424	0.168	0.168	0.000	0.000	0.000	0.000
146	A	183	PHE	0	0.040	0.003	39.697	0.156	0.156	0.000	0.000	0.000	0.000
147	A	184	LEU	0	0.010	0.004	44.678	0.157	0.157	0.000	0.000	0.000	0.000
148	A	185	ILE	0	0.025	0.024	45.794	0.149	0.149	0.000	0.000	0.000	0.000
149	A	186	GLU	-1	-0.786	-0.871	46.955	-6.343	-6.343	0.000	0.000	0.000	0.000
150	A	187	ALA	0	0.013	0.001	48.750	0.134	0.134	0.000	0.000	0.000	0.000
151	A	188	ASP	-1	-0.811	-0.903	50.759	-5.813	-5.813	0.000	0.000	0.000	0.000
152	A	189	ARG	1	0.856	0.921	50.986	6.241	6.241	0.000	0.000	0.000	0.000
153	A	190	TYR	0	-0.034	-0.015	52.687	0.082	0.082	0.000	0.000	0.000	0.000
154	A	191	VAL	0	0.043	0.018	54.396	0.116	0.116	0.000	0.000	0.000	0.000
155	A	192	LYS	1	0.874	0.969	54.783	5.934	5.934	0.000	0.000	0.000	0.000
156	A	193	SER	0	-0.081	-0.052	56.757	0.082	0.082	0.000	0.000	0.000	0.000
157	A	194	GLN	0	-0.086	-0.048	58.202	0.059	0.059	0.000	0.000	0.000	0.000
158	A	195	THR	0	-0.046	-0.040	60.504	0.063	0.063	0.000	0.000	0.000	0.000
159	A	196	ASN	0	-0.050	-0.042	62.904	0.037	0.037	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.877	-0.947	58.839	-5.395	-5.395	0.000	0.000	0.000	0.000
161	A	198	LEU	0	-0.022	-0.014	58.593	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	199	ASP	-1	-0.914	-0.937	62.472	-4.863	-4.863	0.000	0.000	0.000	0.000
163	A	200	ASP	-1	-0.939	-0.947	65.506	-4.795	-4.795	0.000	0.000	0.000	0.000
164	A	201	LEU	0	-0.080	-0.042	62.000	0.010	0.010	0.000	0.000	0.000	0.000
165	A	202	ASP	-1	-0.829	-0.896	66.537	-4.822	-4.822	0.000	0.000	0.000	0.000
166	A	203	GLY	0	0.055	0.014	66.313	-0.074	-0.074	0.000	0.000	0.000	0.000
167	A	204	ASP	-1	-0.872	-0.911	65.178	-5.095	-5.095	0.000	0.000	0.000	0.000
168	A	205	THR	0	-0.028	-0.044	62.796	-0.134	-0.134	0.000	0.000	0.000	0.000
169	A	206	GLN	0	-0.045	-0.023	61.788	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	207	ASP	-1	-0.845	-0.938	60.538	-5.314	-5.314	0.000	0.000	0.000	0.000
171	A	208	PHE	0	-0.081	-0.038	57.484	-0.118	-0.118	0.000	0.000	0.000	0.000
172	A	209	GLN	0	0.056	0.020	56.616	-0.090	-0.090	0.000	0.000	0.000	0.000
173	A	210	ILE	0	0.039	0.036	55.741	-0.130	-0.130	0.000	0.000	0.000	0.000
174	A	211	HIS	1	0.806	0.909	55.249	5.455	5.455	0.000	0.000	0.000	0.000
175	A	212	ARG	1	0.885	0.936	54.778	5.456	5.456	0.000	0.000	0.000	0.000
176	A	213	ALA	0	0.007	0.027	54.231	-0.080	-0.080	0.000	0.000	0.000	0.000
177	A	214	PHE	0	0.022	0.026	49.908	-0.104	-0.104	0.000	0.000	0.000	0.000
178	A	215	ILE	0	-0.011	-0.003	47.414	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	216	GLY	0	0.030	0.006	44.356	-0.087	-0.087	0.000	0.000	0.000	0.000
180	A	217	LEU	0	-0.066	-0.010	40.217	0.124	0.124	0.000	0.000	0.000	0.000
181	A	218	GLU	-1	-0.780	-0.887	35.377	-9.229	-9.229	0.000	0.000	0.000	0.000
182	A	219	LEU	0	0.023	0.029	31.833	0.101	0.101	0.000	0.000	0.000	0.000
183	A	220	VAL	0	-0.022	-0.019	31.837	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	221	PRO	0	0.028	0.006	34.371	0.225	0.225	0.000	0.000	0.000	0.000
185	A	222	GLY	0	-0.010	-0.006	35.428	0.234	0.234	0.000	0.000	0.000	0.000
186	A	223	THR	0	0.018	-0.003	34.050	0.167	0.167	0.000	0.000	0.000	0.000
187	A	224	ARG	1	0.905	0.947	36.801	7.590	7.590	0.000	0.000	0.000	0.000
188	A	225	ARG	1	0.947	0.976	39.578	7.754	7.754	0.000	0.000	0.000	0.000
189	A	226	LEU	0	-0.029	-0.020	36.805	0.189	0.189	0.000	0.000	0.000	0.000
190	A	227	ALA	0	0.032	0.018	40.865	0.178	0.178	0.000	0.000	0.000	0.000
191	A	228	LEU	0	-0.002	0.011	42.560	0.164	0.164	0.000	0.000	0.000	0.000
192	A	229	MET	0	-0.062	-0.029	42.202	0.179	0.179	0.000	0.000	0.000	0.000
193	A	230	ASN	0	-0.016	-0.013	43.560	0.255	0.255	0.000	0.000	0.000	0.000
194	A	231	CYS	0	-0.013	0.005	45.961	0.099	0.099	0.000	0.000	0.000	0.000
195	A	232	LEU	0	-0.016	0.004	48.466	0.137	0.137	0.000	0.000	0.000	0.000
196	A	233	LEU	0	-0.057	-0.041	47.842	0.132	0.132	0.000	0.000	0.000	0.000
197	A	234	HIS	0	-0.057	-0.027	47.730	0.067	0.067	0.000	0.000	0.000	0.000
198	A	235	ASP	-1	-0.898	-0.947	52.089	-5.663	-5.663	0.000	0.000	0.000	0.000
199	A	236	ILE	0	-0.033	-0.011	49.703	0.044	0.044	0.000	0.000	0.000	0.000
200	A	237	GLU	-1	-0.907	-0.962	51.291	-5.791	-5.791	0.000	0.000	0.000	0.000
201	A	238	GLY	0	-0.043	-0.027	51.746	-0.136	-0.136	0.000	0.000	0.000	0.000
202	A	239	ASN	0	-0.018	-0.034	51.877	0.232	0.232	0.000	0.000	0.000	0.000
203	A	240	LEU	0	0.042	0.013	51.833	-0.128	-0.128	0.000	0.000	0.000	0.000
204	A	241	ASP	-1	-0.925	-0.950	52.327	-6.028	-6.028	0.000	0.000	0.000	0.000
205	A	242	HIS	0	-0.029	-0.012	48.018	-0.091	-0.091	0.000	0.000	0.000	0.000
206	A	243	GLY	0	-0.023	-0.014	47.570	-0.195	-0.195	0.000	0.000	0.000	0.000
207	A	244	GLY	0	0.029	0.014	48.625	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	245	ALA	0	0.007	0.014	48.682	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	246	ILE	0	-0.021	0.002	41.958	-0.083	-0.083	0.000	0.000	0.000	0.000
210	A	247	ARG	1	0.962	0.985	44.427	6.777	6.777	0.000	0.000	0.000	0.000
211	A	248	LEU	0	-0.025	-0.015	38.031	-0.128	-0.128	0.000	0.000	0.000	0.000
212	A	249	GLY	0	0.017	-0.003	39.185	0.144	0.144	0.000	0.000	0.000	0.000
213	A	250	ASN	0	-0.029	-0.031	34.450	-0.181	-0.181	0.000	0.000	0.000	0.000
214	A	251	THR	0	0.019	-0.013	37.486	0.119	0.119	0.000	0.000	0.000	0.000
215	A	252	LEU	0	-0.022	-0.012	32.880	0.134	0.134	0.000	0.000	0.000	0.000
216	A	253	GLY	0	0.000	-0.001	36.269	-0.177	-0.177	0.000	0.000	0.000	0.000
217	A	254	SER	0	0.057	0.008	38.197	0.075	0.075	0.000	0.000	0.000	0.000
218	A	255	ASP	-1	-0.862	-0.919	40.073	-7.857	-7.857	0.000	0.000	0.000	0.000
219	A	256	GLY	0	-0.010	0.003	41.308	0.142	0.142	0.000	0.000	0.000	0.000
220	A	257	GLU	-1	-0.953	-0.979	42.428	-7.463	-7.463	0.000	0.000	0.000	0.000
221	A	258	ASN	0	-0.025	-0.008	45.078	0.279	0.279	0.000	0.000	0.000	0.000
222	A	259	LEU	0	-0.056	-0.019	43.822	0.144	0.144	0.000	0.000	0.000	0.000
223	A	260	PRO	0	-0.038	-0.012	47.199	0.042	0.042	0.000	0.000	0.000	0.000
224	A	261	LYS	1	0.843	0.906	49.574	6.424	6.424	0.000	0.000	0.000	0.000
225	A	262	ALA	0	0.003	0.005	49.515	0.067	0.067	0.000	0.000	0.000	0.000
226	A	263	HIS	0	-0.007	0.003	51.529	-0.056	-0.056	0.000	0.000	0.000	0.000
227	A	264	ILE	0	0.001	0.013	49.251	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	265	VAL	0	0.003	0.005	44.192	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	266	ALA	0	0.012	0.008	44.613	0.012	0.012	0.000	0.000	0.000	0.000
230	A	267	THR	0	-0.042	-0.038	39.956	-0.112	-0.112	0.000	0.000	0.000	0.000
231	A	268	ASN	0	-0.013	-0.025	34.599	-0.104	-0.104	0.000	0.000	0.000	0.000
232	A	269	PRO	0	0.008	0.024	34.815	-0.127	-0.127	0.000	0.000	0.000	0.000
233	A	270	PRO	0	-0.015	-0.006	30.196	-0.183	-0.183	0.000	0.000	0.000	0.000
234	A	271	PHE	0	0.035	0.021	28.059	-0.114	-0.114	0.000	0.000	0.000	0.000
235	A	272	GLY	0	0.038	0.020	25.078	-0.275	-0.275	0.000	0.000	0.000	0.000
236	A	273	SER	0	0.055	0.027	23.805	0.371	0.371	0.000	0.000	0.000	0.000
237	A	274	ALA	0	-0.028	0.002	25.814	0.265	0.265	0.000	0.000	0.000	0.000
238	A	275	ALA	0	0.041	0.026	26.168	-0.453	-0.453	0.000	0.000	0.000	0.000
239	A	276	GLY	0	0.021	0.005	27.625	-0.029	-0.029	0.000	0.000	0.000	0.000
240	A	277	THR	0	0.014	0.007	28.436	0.391	0.391	0.000	0.000	0.000	0.000
241	A	278	ASN	0	-0.004	-0.004	30.150	-0.351	-0.351	0.000	0.000	0.000	0.000
242	A	279	ILE	0	0.046	0.021	30.286	0.285	0.285	0.000	0.000	0.000	0.000
243	A	280	THR	0	-0.078	-0.028	33.166	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	281	ARG	1	0.874	0.924	35.635	8.114	8.114	0.000	0.000	0.000	0.000
245	A	282	THR	0	-0.024	0.000	37.571	-0.238	-0.238	0.000	0.000	0.000	0.000
246	A	283	PHE	0	0.015	0.005	36.848	0.181	0.181	0.000	0.000	0.000	0.000
247	A	284	VAL	0	-0.008	-0.012	40.290	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	285	HIS	0	0.051	0.035	37.796	-0.131	-0.131	0.000	0.000	0.000	0.000
249	A	286	PRO	0	0.004	0.016	35.423	-0.206	-0.206	0.000	0.000	0.000	0.000
250	A	287	THR	0	-0.001	-0.022	32.212	-0.154	-0.154	0.000	0.000	0.000	0.000
251	A	288	SER	0	-0.014	-0.047	27.316	0.035	0.035	0.000	0.000	0.000	0.000
252	A	289	ASN	0	-0.053	-0.025	28.728	-0.122	-0.122	0.000	0.000	0.000	0.000
253	A	290	LYS	1	0.907	0.935	27.823	11.963	11.963	0.000	0.000	0.000	0.000
254	A	291	GLN	0	-0.010	-0.025	29.029	0.358	0.358	0.000	0.000	0.000	0.000
255	A	292	LEU	0	0.021	0.023	32.491	0.370	0.370	0.000	0.000	0.000	0.000
256	A	293	CYS	0	-0.049	-0.007	33.447	0.302	0.302	0.000	0.000	0.000	0.000
257	A	294	PHE	0	0.002	-0.019	33.654	0.281	0.281	0.000	0.000	0.000	0.000
258	A	295	MET	0	0.005	0.014	37.605	0.351	0.351	0.000	0.000	0.000	0.000
259	A	296	GLN	0	0.034	0.004	37.573	0.449	0.449	0.000	0.000	0.000	0.000
260	A	297	HIS	0	0.000	0.019	40.280	0.119	0.119	0.000	0.000	0.000	0.000
261	A	298	ILE	0	-0.005	0.011	40.923	0.223	0.223	0.000	0.000	0.000	0.000
262	A	299	ILE	0	0.004	0.008	42.546	0.206	0.206	0.000	0.000	0.000	0.000
263	A	300	GLU	-1	-0.887	-0.925	44.905	-6.619	-6.619	0.000	0.000	0.000	0.000
264	A	301	THR	0	-0.035	-0.036	45.456	0.215	0.215	0.000	0.000	0.000	0.000
265	A	302	LEU	0	-0.017	0.014	47.759	0.169	0.169	0.000	0.000	0.000	0.000
266	A	303	HIS	0	0.005	-0.014	50.198	0.070	0.070	0.000	0.000	0.000	0.000
267	A	304	PRO	0	0.017	-0.002	53.650	-0.067	-0.067	0.000	0.000	0.000	0.000
268	A	305	GLY	0	-0.016	0.007	55.308	0.092	0.092	0.000	0.000	0.000	0.000
269	A	306	GLY	0	-0.014	0.000	53.098	0.034	0.034	0.000	0.000	0.000	0.000
270	A	307	ARG	1	0.695	0.810	50.930	5.971	5.971	0.000	0.000	0.000	0.000
271	A	308	ALA	0	0.014	0.000	45.537	-0.034	-0.034	0.000	0.000	0.000	0.000
272	A	309	ALA	0	0.010	0.013	44.890	0.050	0.050	0.000	0.000	0.000	0.000
273	A	310	VAL	0	-0.031	-0.014	39.081	-0.069	-0.069	0.000	0.000	0.000	0.000
274	A	311	VAL	0	-0.009	0.002	36.022	-0.030	-0.030	0.000	0.000	0.000	0.000
275	A	312	VAL	0	0.005	-0.010	35.270	-0.154	-0.154	0.000	0.000	0.000	0.000
276	A	313	PRO	0	0.023	0.002	30.369	0.058	0.058	0.000	0.000	0.000	0.000
277	A	314	ASP	-1	-0.699	-0.804	31.397	-9.528	-9.528	0.000	0.000	0.000	0.000
278	A	315	ASN	0	0.024	0.015	27.664	0.211	0.211	0.000	0.000	0.000	0.000
279	A	316	VAL	0	-0.037	-0.015	31.125	0.063	0.063	0.000	0.000	0.000	0.000
280	A	317	LEU	0	-0.027	-0.005	34.444	0.244	0.244	0.000	0.000	0.000	0.000
281	A	318	PHE	0	0.078	0.027	28.449	0.196	0.196	0.000	0.000	0.000	0.000
282	A	319	GLU	-1	-0.871	-0.898	28.573	-11.494	-11.494	0.000	0.000	0.000	0.000
283	A	320	GLY	0	0.073	0.037	30.854	0.398	0.398	0.000	0.000	0.000	0.000
284	A	321	GLY	0	0.023	0.008	32.404	-0.071	-0.071	0.000	0.000	0.000	0.000
285	A	322	LYS	1	0.777	0.879	33.063	9.118	9.118	0.000	0.000	0.000	0.000
286	A	323	GLY	0	0.026	0.007	33.588	0.235	0.235	0.000	0.000	0.000	0.000
287	A	324	THR	0	0.033	0.008	34.796	0.196	0.196	0.000	0.000	0.000	0.000
288	A	325	ASP	-1	-0.878	-0.921	37.469	-8.259	-8.259	0.000	0.000	0.000	0.000
289	A	326	ILE	0	-0.043	-0.022	35.980	0.290	0.290	0.000	0.000	0.000	0.000
290	A	327	ARG	1	0.782	0.877	34.667	9.289	9.289	0.000	0.000	0.000	0.000
291	A	328	ARG	1	0.840	0.910	40.575	8.125	8.125	0.000	0.000	0.000	0.000
292	A	329	ASP	-1	-0.832	-0.903	42.664	-7.169	-7.169	0.000	0.000	0.000	0.000
293	A	330	LEU	0	0.010	-0.002	41.825	0.183	0.183	0.000	0.000	0.000	0.000
294	A	331	MET	0	-0.029	-0.013	42.817	0.213	0.213	0.000	0.000	0.000	0.000
295	A	332	ASP	-1	-0.832	-0.886	46.687	-6.511	-6.511	0.000	0.000	0.000	0.000
296	A	333	LYS	1	0.863	0.918	45.748	7.270	7.270	0.000	0.000	0.000	0.000
297	A	334	CYS	0	-0.031	-0.012	46.875	0.113	0.113	0.000	0.000	0.000	0.000
298	A	335	HIS	0	-0.012	0.018	49.388	-0.035	-0.035	0.000	0.000	0.000	0.000
299	A	336	LEU	0	-0.046	-0.042	43.872	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	337	HIS	0	0.098	0.077	48.195	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	338	THR	0	-0.012	-0.027	46.833	0.099	0.099	0.000	0.000	0.000	0.000
302	A	339	ILE	0	-0.011	0.004	41.112	-0.126	-0.126	0.000	0.000	0.000	0.000
303	A	340	LEU	0	-0.027	0.003	41.466	0.092	0.092	0.000	0.000	0.000	0.000
304	A	341	ARG	1	0.779	0.852	35.500	8.663	8.663	0.000	0.000	0.000	0.000
305	A	342	LEU	0	-0.011	-0.010	36.414	0.154	0.154	0.000	0.000	0.000	0.000
306	A	343	PRO	0	0.033	0.032	35.939	-0.230	-0.230	0.000	0.000	0.000	0.000
307	A	344	THR	0	0.030	0.019	30.328	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	345	GLY	0	0.005	-0.007	30.781	0.220	0.220	0.000	0.000	0.000	0.000
309	A	346	ILE	0	-0.027	-0.001	31.738	0.127	0.127	0.000	0.000	0.000	0.000
310	A	347	PHE	0	0.002	-0.018	31.279	0.164	0.164	0.000	0.000	0.000	0.000
311	A	348	TYR	0	-0.055	-0.038	29.598	-0.085	-0.085	0.000	0.000	0.000	0.000
312	A	349	ALA	0	-0.012	0.017	26.446	-0.330	-0.330	0.000	0.000	0.000	0.000
313	A	350	GLN	0	0.038	-0.007	25.079	0.440	0.440	0.000	0.000	0.000	0.000
314	A	351	GLY	0	0.048	0.041	25.385	0.400	0.400	0.000	0.000	0.000	0.000
315	A	352	VAL	0	-0.046	-0.023	26.419	-0.230	-0.230	0.000	0.000	0.000	0.000
316	A	353	LYS	1	0.901	0.939	28.616	11.226	11.226	0.000	0.000	0.000	0.000
317	A	354	THR	0	0.003	0.003	31.284	0.046	0.046	0.000	0.000	0.000	0.000
318	A	355	ASN	0	0.006	-0.011	34.041	0.296	0.296	0.000	0.000	0.000	0.000
319	A	356	VAL	0	-0.029	-0.011	37.702	-0.097	-0.097	0.000	0.000	0.000	0.000
320	A	357	LEU	0	0.009	0.020	39.667	0.127	0.127	0.000	0.000	0.000	0.000
321	A	358	PHE	0	0.030	-0.003	42.749	0.023	0.023	0.000	0.000	0.000	0.000
322	A	359	PHE	0	0.033	0.006	43.439	0.045	0.045	0.000	0.000	0.000	0.000
323	A	360	THR	0	-0.042	-0.006	48.560	0.103	0.103	0.000	0.000	0.000	0.000
324	A	361	LYS	1	0.841	0.917	49.394	6.532	6.532	0.000	0.000	0.000	0.000
325	A	362	GLY	0	0.043	0.020	51.723	0.148	0.148	0.000	0.000	0.000	0.000
326	A	363	THR	0	-0.017	-0.031	53.512	-0.028	-0.028	0.000	0.000	0.000	0.000
327	A	364	VAL	0	0.009	-0.007	56.242	0.051	0.051	0.000	0.000	0.000	0.000
328	A	365	ALA	0	-0.023	0.000	58.873	0.088	0.088	0.000	0.000	0.000	0.000
329	A	366	ASN	0	-0.045	-0.018	59.143	0.152	0.152	0.000	0.000	0.000	0.000
330	A	367	PRO	0	0.072	0.029	57.440	-0.110	-0.110	0.000	0.000	0.000	0.000
331	A	368	ASN	0	-0.031	-0.026	56.171	-0.158	-0.158	0.000	0.000	0.000	0.000
332	A	369	GLN	0	-0.051	-0.021	55.257	0.086	0.086	0.000	0.000	0.000	0.000
333	A	370	ASP	-1	-0.844	-0.940	51.836	-6.406	-6.406	0.000	0.000	0.000	0.000
334	A	371	LYS	1	0.799	0.889	49.060	6.507	6.507	0.000	0.000	0.000	0.000
335	A	372	ASN	0	-0.044	-0.030	51.350	0.051	0.051	0.000	0.000	0.000	0.000
336	A	373	CYS	0	-0.060	0.001	51.221	0.154	0.154	0.000	0.000	0.000	0.000
337	A	374	THR	0	0.002	0.009	47.663	0.009	0.009	0.000	0.000	0.000	0.000
338	A	375	ASP	-1	-0.884	-0.949	50.736	-6.108	-6.108	0.000	0.000	0.000	0.000
339	A	376	ASP	-1	-0.825	-0.919	51.667	-6.178	-6.178	0.000	0.000	0.000	0.000
340	A	377	VAL	0	-0.037	-0.001	45.542	0.002	0.002	0.000	0.000	0.000	0.000
341	A	378	TRP	0	0.017	0.008	48.809	0.017	0.017	0.000	0.000	0.000	0.000
342	A	379	VAL	0	-0.011	-0.013	42.805	-0.147	-0.147	0.000	0.000	0.000	0.000
343	A	380	TYR	0	0.035	0.010	43.886	0.181	0.181	0.000	0.000	0.000	0.000
344	A	381	ASP	-1	-0.746	-0.841	40.349	-8.281	-8.281	0.000	0.000	0.000	0.000
345	A	382	LEU	0	-0.061	-0.034	40.791	0.144	0.144	0.000	0.000	0.000	0.000
346	A	383	ARG	1	0.726	0.812	34.025	9.197	9.197	0.000	0.000	0.000	0.000
347	A	384	THR	0	0.008	-0.026	37.017	-0.133	-0.133	0.000	0.000	0.000	0.000
348	A	385	ASN	0	0.051	0.028	37.783	0.168	0.168	0.000	0.000	0.000	0.000
349	A	386	MET	0	-0.054	0.000	37.792	0.336	0.336	0.000	0.000	0.000	0.000
350	A	387	PRO	0	-0.028	-0.011	37.732	-0.149	-0.149	0.000	0.000	0.000	0.000
351	A	388	SER	0	0.027	0.010	33.460	-0.081	-0.081	0.000	0.000	0.000	0.000
352	A	389	PHE	0	0.038	0.007	34.989	0.094	0.094	0.000	0.000	0.000	0.000
353	A	390	GLY	0	-0.001	-0.011	33.485	-0.361	-0.361	0.000	0.000	0.000	0.000
354	A	391	LYS	1	0.882	0.929	33.654	9.083	9.083	0.000	0.000	0.000	0.000
355	A	392	ARG	1	0.954	0.980	31.335	9.532	9.532	0.000	0.000	0.000	0.000
356	A	393	THR	0	0.009	0.028	37.134	0.254	0.254	0.000	0.000	0.000	0.000
357	A	394	PRO	0	0.031	0.020	38.008	-0.183	-0.183	0.000	0.000	0.000	0.000
358	A	395	PHE	0	0.040	0.015	38.502	0.092	0.092	0.000	0.000	0.000	0.000
359	A	396	THR	0	-0.049	-0.052	40.407	0.078	0.078	0.000	0.000	0.000	0.000
360	A	397	ASP	-1	-0.800	-0.935	44.084	-6.829	-6.829	0.000	0.000	0.000	0.000
361	A	398	GLU	-1	-0.855	-0.916	47.014	-6.350	-6.350	0.000	0.000	0.000	0.000
362	A	399	HIS	0	-0.016	0.008	43.018	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	400	LEU	0	-0.005	-0.007	42.837	-0.094	-0.094	0.000	0.000	0.000	0.000
364	A	401	GLN	0	-0.018	-0.019	46.376	0.119	0.119	0.000	0.000	0.000	0.000
365	A	402	PRO	0	-0.054	-0.029	47.886	0.119	0.119	0.000	0.000	0.000	0.000
366	A	403	PHE	0	0.027	0.020	46.561	0.051	0.051	0.000	0.000	0.000	0.000
367	A	404	GLU	-1	-0.897	-0.968	48.736	-6.200	-6.200	0.000	0.000	0.000	0.000
368	A	405	ARG	1	0.910	0.968	51.133	6.165	6.165	0.000	0.000	0.000	0.000
369	A	406	VAL	0	-0.011	0.000	50.758	0.099	0.099	0.000	0.000	0.000	0.000
370	A	407	TYR	0	-0.014	0.003	48.363	0.046	0.046	0.000	0.000	0.000	0.000
371	A	408	GLY	0	0.030	0.013	52.458	0.057	0.057	0.000	0.000	0.000	0.000
372	A	409	GLU	-1	-0.943	-0.983	55.006	-5.511	-5.511	0.000	0.000	0.000	0.000
373	A	410	ASP	-1	-0.827	-0.929	57.235	-5.710	-5.710	0.000	0.000	0.000	0.000
374	A	411	PRO	0	0.000	0.012	53.902	-0.103	-0.103	0.000	0.000	0.000	0.000
375	A	412	HIS	1	0.791	0.872	53.224	5.783	5.783	0.000	0.000	0.000	0.000
376	A	413	GLY	0	0.031	0.027	53.237	-0.053	-0.053	0.000	0.000	0.000	0.000
377	A	414	LEU	0	-0.040	-0.027	54.116	0.023	0.023	0.000	0.000	0.000	0.000
378	A	415	SER	0	-0.031	-0.008	57.168	0.134	0.134	0.000	0.000	0.000	0.000
379	A	416	PRO	0	-0.033	-0.014	58.094	-0.053	-0.053	0.000	0.000	0.000	0.000
380	A	417	ARG	1	0.826	0.918	51.086	6.221	6.221	0.000	0.000	0.000	0.000
381	A	418	THR	0	-0.027	-0.021	56.506	0.084	0.084	0.000	0.000	0.000	0.000
382	A	419	GLU	-1	-0.856	-0.930	51.468	-6.386	-6.386	0.000	0.000	0.000	0.000
383	A	420	GLY	0	0.012	-0.021	52.553	0.115	0.115	0.000	0.000	0.000	0.000
384	A	421	GLU	-1	-0.862	-0.906	49.297	-6.218	-6.218	0.000	0.000	0.000	0.000
385	A	422	TRP	0	0.008	0.013	49.599	-0.047	-0.047	0.000	0.000	0.000	0.000
386	A	423	SER	0	-0.048	-0.044	48.341	0.006	0.006	0.000	0.000	0.000	0.000
387	A	424	PHE	0	-0.070	-0.062	43.984	-0.122	-0.122	0.000	0.000	0.000	0.000
388	A	425	ASN	0	-0.002	0.003	44.800	-0.074	-0.074	0.000	0.000	0.000	0.000
389	A	426	ALA	0	0.022	0.036	45.897	-0.115	-0.115	0.000	0.000	0.000	0.000
390	A	427	GLU	-1	-0.902	-0.967	46.938	-6.381	-6.381	0.000	0.000	0.000	0.000
391	A	428	GLU	-1	-0.960	-0.966	45.806	-6.748	-6.748	0.000	0.000	0.000	0.000
392	A	429	THR	0	-0.046	-0.020	41.483	-0.229	-0.229	0.000	0.000	0.000	0.000
393	A	430	GLU	-1	-0.855	-0.916	40.848	-7.449	-7.449	0.000	0.000	0.000	0.000
394	A	431	VAL	0	0.004	0.008	42.311	-0.108	-0.108	0.000	0.000	0.000	0.000
395	A	432	ALA	0	-0.058	-0.024	40.260	-0.114	-0.114	0.000	0.000	0.000	0.000
396	A	433	ASP	-1	-0.939	-0.962	41.908	-7.286	-7.286	0.000	0.000	0.000	0.000
397	A	434	SER	0	0.020	-0.016	40.530	-0.206	-0.206	0.000	0.000	0.000	0.000
398	A	435	GLU	-1	-0.819	-0.913	42.509	-7.309	-7.309	0.000	0.000	0.000	0.000
399	A	436	GLU	-1	-0.792	-0.886	41.296	-7.847	-7.847	0.000	0.000	0.000	0.000
400	A	437	ASN	0	-0.024	-0.025	44.626	0.274	0.274	0.000	0.000	0.000	0.000
401	A	438	LYS	1	0.851	0.927	45.277	7.317	7.317	0.000	0.000	0.000	0.000
402	A	439	ASN	0	-0.081	-0.058	48.910	0.000	0.000	0.000	0.000	0.000	0.000
403	A	440	THR	0	-0.004	0.025	50.049	0.108	0.108	0.000	0.000	0.000	0.000
404	A	441	ASP	-1	-0.860	-0.928	52.118	-5.993	-5.993	0.000	0.000	0.000	0.000
405	A	442	GLN	0	0.013	-0.021	51.743	-0.059	-0.059	0.000	0.000	0.000	0.000
406	A	443	HIS	0	0.014	0.030	51.511	-0.125	-0.125	0.000	0.000	0.000	0.000
407	A	444	LEU	0	0.000	-0.004	52.117	-0.081	-0.081	0.000	0.000	0.000	0.000
408	A	445	ALA	0	-0.007	-0.009	48.180	-0.118	-0.118	0.000	0.000	0.000	0.000
409	A	446	THR	0	0.017	0.000	47.168	-0.134	-0.134	0.000	0.000	0.000	0.000
410	A	447	SER	0	-0.055	-0.007	48.177	-0.016	-0.016	0.000	0.000	0.000	0.000
411	A	448	ARG	1	0.850	0.902	41.434	7.326	7.326	0.000	0.000	0.000	0.000
412	A	449	TRP	0	-0.017	-0.010	46.252	-0.215	-0.215	0.000	0.000	0.000	0.000
413	A	450	ARG	1	0.896	0.945	47.424	6.894	6.894	0.000	0.000	0.000	0.000
414	A	451	LYS	1	0.815	0.909	48.919	5.944	5.944	0.000	0.000	0.000	0.000
415	A	452	PHE	0	0.015	0.009	46.307	-0.020	-0.020	0.000	0.000	0.000	0.000
416	A	453	SER	0	0.043	0.027	48.923	-0.052	-0.052	0.000	0.000	0.000	0.000
417	A	454	ARG	1	0.847	0.895	45.130	6.964	6.964	0.000	0.000	0.000	0.000
418	A	455	GLU	-1	-0.853	-0.904	48.083	-6.707	-6.707	0.000	0.000	0.000	0.000
419	A	456	TRP	0	0.020	0.024	43.355	-0.122	-0.122	0.000	0.000	0.000	0.000
420	A	457	ILE	0	0.027	0.003	43.101	-0.154	-0.154	0.000	0.000	0.000	0.000
421	A	458	ARG	1	0.847	0.916	43.541	6.500	6.500	0.000	0.000	0.000	0.000
422	A	459	THR	0	-0.063	-0.051	44.166	-0.171	-0.171	0.000	0.000	0.000	0.000
423	A	460	ALA	0	-0.034	-0.012	44.176	-0.111	-0.111	0.000	0.000	0.000	0.000
424	A	461	LYS	1	0.829	0.918	38.926	8.156	8.156	0.000	0.000	0.000	0.000
425	A	462	SER	0	0.016	0.020	38.962	-0.232	-0.232	0.000	0.000	0.000	0.000
426	A	463	ASP	-1	-0.811	-0.882	39.737	-7.634	-7.634	0.000	0.000	0.000	0.000
427	A	464	SER	0	0.030	0.031	36.303	-0.177	-0.177	0.000	0.000	0.000	0.000
428	A	465	LEU	0	0.001	-0.030	38.251	0.237	0.237	0.000	0.000	0.000	0.000
429	A	466	ASP	-1	-0.881	-0.913	34.506	-9.357	-9.357	0.000	0.000	0.000	0.000
430	A	467	ILE	0	-0.033	-0.008	37.498	0.005	0.005	0.000	0.000	0.000	0.000
431	A	468	SER	0	-0.021	-0.015	38.089	0.020	0.020	0.000	0.000	0.000	0.000
432	A	469	TRP	0	0.002	-0.005	40.280	-0.121	-0.121	0.000	0.000	0.000	0.000
433	A	470	LEU	0	-0.005	0.017	41.026	0.163	0.163	0.000	0.000	0.000	0.000
434	A	471	LYS	1	0.944	0.960	36.585	8.345	8.345	0.000	0.000	0.000	0.000
435	A	472	ASP	-1	-0.825	-0.923	35.064	-8.721	-8.721	0.000	0.000	0.000	0.000
436	A	473	LYS	1	0.816	0.899	36.105	7.582	7.582	0.000	0.000	0.000	0.000
437	A	474	ASP	-1	-0.958	-0.961	31.265	-10.055	-10.055	0.000	0.000	0.000	0.000
438	A	475	SER	0	-0.014	-0.048	30.658	-0.291	-0.291	0.000	0.000	0.000	0.000
439	A	476	ILE	0	-0.077	-0.026	30.296	-0.239	-0.239	0.000	0.000	0.000	0.000
440	A	477	ASP	-1	-0.885	-0.929	27.926	-11.381	-11.381	0.000	0.000	0.000	0.000
441	A	478	ALA	0	0.020	0.004	26.528	-0.491	-0.491	0.000	0.000	0.000	0.000
442	A	479	ASP	-1	-0.899	-0.919	25.625	-11.429	-11.429	0.000	0.000	0.000	0.000
443	A	480	SER	0	-0.063	-0.040	25.530	-0.373	-0.373	0.000	0.000	0.000	0.000
444	A	481	LEU	0	-0.023	0.024	24.100	-0.567	-0.567	0.000	0.000	0.000	0.000
445	A	482	PRO	0	-0.099	-0.073	21.002	-0.528	-0.528	0.000	0.000	0.000	0.000
446	A	483	GLU	-1	-0.823	-0.933	22.862	-11.075	-11.075	0.000	0.000	0.000	0.000
447	A	484	PRO	0	-0.018	-0.003	21.604	-0.735	-0.735	0.000	0.000	0.000	0.000
448	A	485	ASP	-1	-0.857	-0.930	20.901	-14.048	-14.048	0.000	0.000	0.000	0.000
449	A	486	VAL	0	-0.059	-0.019	19.905	-0.559	-0.559	0.000	0.000	0.000	0.000
450	A	487	LEU	0	-0.018	-0.002	17.304	-0.949	-0.949	0.000	0.000	0.000	0.000
451	A	488	ALA	0	0.012	0.012	16.316	-1.443	-1.443	0.000	0.000	0.000	0.000
452	A	489	ALA	0	-0.031	-0.018	16.410	-1.027	-1.027	0.000	0.000	0.000	0.000
453	A	490	GLU	-1	-0.977	-0.992	14.671	-19.945	-19.945	0.000	0.000	0.000	0.000
454	A	491	ALA	0	0.070	0.042	11.939	-1.822	-1.822	0.000	0.000	0.000	0.000
455	A	492	MET	0	-0.039	-0.013	11.467	-2.419	-2.419	0.000	0.000	0.000	0.000
456	A	493	GLY	0	-0.001	0.002	12.502	-0.574	-0.574	0.000	0.000	0.000	0.000
457	A	494	GLU	-1	-0.935	-0.970	7.744	-34.290	-34.290	0.000	0.000	0.000	0.000
458	A	495	LEU	0	0.013	0.001	7.398	-5.011	-5.011	0.000	0.000	0.000	0.000
459	A	496	VAL	0	-0.028	-0.014	9.202	-1.127	-1.127	0.000	0.000	0.000	0.000
460	A	497	GLN	0	-0.070	-0.018	6.399	3.919	3.919	0.000	0.000	0.000	0.000
462	A	499	LEU	0	-0.008	-0.019	5.796	-0.134	-0.134	0.000	0.000	0.000	0.000
463	A	500	SER	0	-0.035	-0.021	9.122	2.951	2.951	0.000	0.000	0.000	0.000
465	A	502	LEU	0	-0.029	-0.022	6.950	1.483	1.483	0.000	0.000	0.000	0.000
466	A	503	ASP	-1	-0.919	-0.954	7.868	-18.475	-18.475	0.000	0.000	0.000	0.000
467	A	504	ALA	0	-0.001	0.002	9.434	1.945	1.945	0.000	0.000	0.000	0.000
468	A	505	LEU	0	-0.024	-0.014	5.961	1.479	1.479	0.000	0.000	0.000	0.000
469	A	506	MET	0	-0.036	-0.008	10.347	2.370	2.370	0.000	0.000	0.000	0.000
470	A	507	ARG	1	0.887	0.943	13.570	20.905	20.905	0.000	0.000	0.000	0.000
471	A	508	GLU	-1	-0.970	-0.988	13.727	-19.463	-19.463	0.000	0.000	0.000	0.000
472	A	509	LEU	0	-0.040	-0.001	14.281	0.471	0.471	0.000	0.000	0.000	0.000
473	A	510	GLY	0	-0.010	-0.020	16.206	0.850	0.850	0.000	0.000	0.000	0.000
474	A	511	ALA	0	-0.044	-0.012	19.852	0.341	0.341	0.000	0.000	0.000	0.000
475	A	512	SER	0	-0.027	-0.027	21.815	0.612	0.612	0.000	0.000	0.000	0.000
476	A	513	ASP	-1	-0.870	-0.936	23.089	-11.621	-11.621	0.000	0.000	0.000	0.000
477	A	514	GLU	-1	-0.950	-0.977	23.206	-11.604	-11.604	0.000	0.000	0.000	0.000
478	A	515	ALA	0	0.004	0.008	18.554	-0.306	-0.306	0.000	0.000	0.000	0.000
479	A	516	ASP	-1	-0.927	-0.958	19.902	-14.097	-14.097	0.000	0.000	0.000	0.000
480	A	517	LEU	0	0.005	-0.021	21.816	-0.071	-0.071	0.000	0.000	0.000	0.000
481	A	518	GLN	0	-0.033	-0.019	20.519	-0.392	-0.392	0.000	0.000	0.000	0.000
482	A	519	ARG	1	0.879	0.949	14.938	17.267	17.267	0.000	0.000	0.000	0.000
483	A	520	GLN	0	-0.021	-0.008	18.519	0.057	0.057	0.000	0.000	0.000	0.000
484	A	521	LEU	0	-0.029	-0.008	21.101	0.407	0.407	0.000	0.000	0.000	0.000
485	A	522	LEU	0	-0.060	-0.035	15.786	0.060	0.060	0.000	0.000	0.000	0.000
486	A	523	GLU	-1	-0.895	-0.947	18.157	-15.518	-15.518	0.000	0.000	0.000	0.000
487	A	524	GLU	-1	-0.939	-0.966	19.976	-11.138	-11.138	0.000	0.000	0.000	0.000
488	A	525	ALA	0	-0.094	-0.038	20.320	0.561	0.561	0.000	0.000	0.000	0.000
489	A	526	PHE	0	-0.062	-0.023	21.259	0.055	0.055	0.000	0.000	0.000	0.000
490	A	527	GLY	0	0.035	0.002	17.665	-0.656	-0.656	0.000	0.000	0.000	0.000
491	A	528	GLY	0	-0.084	-0.032	16.567	0.178	0.178	0.000	0.000	0.000	0.000
492	A	529	VAL	-1	-0.948	-0.966	17.423	-13.199	-13.199	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASN)