FMO DATABASE

FMODB ID: Z62MN

Calculation Name: 2CJQ-A-Xray372

Preferred Name: Bovine viral diarrhoea virus polyprotein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2CJQ

Chain ID: A

ChEMBL ID: CHEMBL3937

UniProt ID: Q96662

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	555
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12019075.263294
FMO2-HF: Nuclear repulsion	11797500.146127
FMO2-HF: Total energy	-221575.117167
FMO2-MP2: Total energy	-222225.036998

3D Structure

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:92:VAL)

Summations of interaction energy for fragment #1(A:92:VAL)

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.
-4.681	-0.587	1.248	-2.243	-3.1	0.008

Interaction energy analysis for fragmet #1(A:92:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.016

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	94	ARG	1	0.896	0.935	3.291	-1.566	1.939	0.043	-1.924	-1.624	0.007
4	A	95	GLU	-1	-0.800	-0.905	5.993	1.004	1.004	0.000	0.000	0.000	0.000
5	A	96	HIS	0	-0.087	-0.041	7.120	0.215	0.215	0.000	0.000	0.000	0.000
6	A	97	ASN	0	-0.044	-0.056	7.365	0.229	0.229	0.000	0.000	0.000	0.000
7	A	98	LYS	1	0.887	0.932	2.239	-2.366	-1.873	1.206	-0.309	-1.390	0.001
8	A	99	TRP	0	-0.106	-0.050	6.533	0.095	0.095	0.000	0.000	0.000	0.000
9	A	100	ILE	0	0.026	0.015	8.683	0.006	0.006	0.000	0.000	0.000	0.000
10	A	101	LEU	0	0.098	0.046	4.184	-0.085	0.011	-0.001	-0.010	-0.086	0.000
11	A	102	LYS	1	0.905	0.972	8.738	-0.433	-0.433	0.000	0.000	0.000	0.000
12	A	103	LYS	1	0.884	0.930	11.234	-0.160	-0.160	0.000	0.000	0.000	0.000
13	A	104	VAL	0	0.000	0.019	10.583	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	105	ARG	1	0.838	0.932	13.407	-0.210	-0.210	0.000	0.000	0.000	0.000
15	A	106	HIS	0	0.045	0.021	16.229	0.003	0.003	0.000	0.000	0.000	0.000
16	A	107	GLN	0	0.040	0.011	14.497	0.023	0.023	0.000	0.000	0.000	0.000
17	A	108	GLY	0	-0.023	-0.001	13.838	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	109	ASN	0	-0.026	-0.004	14.802	0.005	0.005	0.000	0.000	0.000	0.000
19	A	110	LEU	0	-0.056	-0.003	15.650	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	111	ASN	0	-0.036	-0.041	16.594	0.011	0.011	0.000	0.000	0.000	0.000
21	A	112	THR	0	-0.043	-0.014	12.319	0.026	0.026	0.000	0.000	0.000	0.000
22	A	113	LYS	1	0.945	0.955	13.838	0.101	0.101	0.000	0.000	0.000	0.000
23	A	114	LYS	1	0.798	0.900	11.608	0.268	0.268	0.000	0.000	0.000	0.000
24	A	115	THR	0	-0.050	-0.007	10.061	-0.146	-0.146	0.000	0.000	0.000	0.000
25	A	116	LEU	0	0.043	0.015	5.094	0.135	0.135	0.000	0.000	0.000	0.000
26	A	117	ASN	0	-0.037	-0.046	8.603	0.039	0.039	0.000	0.000	0.000	0.000
27	A	118	PRO	0	-0.043	-0.024	7.749	0.081	0.081	0.000	0.000	0.000	0.000
28	A	119	GLY	0	0.073	0.025	9.502	0.085	0.085	0.000	0.000	0.000	0.000
29	A	120	LYS	1	0.821	0.933	13.057	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	121	LEU	0	-0.058	-0.016	13.906	0.040	0.040	0.000	0.000	0.000	0.000
31	A	122	SER	0	0.022	-0.003	17.399	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	123	GLU	-1	-0.945	-0.946	20.899	0.014	0.014	0.000	0.000	0.000	0.000
33	A	124	GLN	0	-0.019	-0.025	23.379	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	133	ASN	0	-0.030	-0.028	39.620	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	134	ILE	0	0.028	0.019	43.506	0.002	0.002	0.000	0.000	0.000	0.000
36	A	135	TYR	0	0.015	-0.001	46.997	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	136	ASN	0	-0.044	0.002	49.901	0.001	0.001	0.000	0.000	0.000	0.000
38	A	137	ASN	0	0.046	0.007	52.104	0.000	0.000	0.000	0.000	0.000	0.000
39	A	138	GLN	0	0.088	0.062	55.282	0.000	0.000	0.000	0.000	0.000	0.000
40	A	139	ILE	0	-0.035	-0.017	52.839	0.000	0.000	0.000	0.000	0.000	0.000
41	A	140	GLY	0	0.008	-0.009	54.842	0.000	0.000	0.000	0.000	0.000	0.000
42	A	141	THR	0	0.000	0.012	55.461	0.001	0.001	0.000	0.000	0.000	0.000
43	A	142	ILE	0	0.050	0.038	59.068	0.000	0.000	0.000	0.000	0.000	0.000
44	A	143	MET	0	-0.078	-0.037	52.938	0.000	0.000	0.000	0.000	0.000	0.000
45	A	144	THR	0	0.016	-0.019	57.769	0.000	0.000	0.000	0.000	0.000	0.000
46	A	145	GLU	-1	-0.898	-0.945	59.639	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	146	ALA	0	-0.039	-0.005	61.003	0.000	0.000	0.000	0.000	0.000	0.000
48	A	147	GLY	0	-0.019	-0.015	61.798	0.000	0.000	0.000	0.000	0.000	0.000
49	A	148	ILE	0	-0.106	-0.057	55.624	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	149	ARG	1	0.883	0.935	55.803	0.021	0.021	0.000	0.000	0.000	0.000
51	A	150	LEU	0	0.030	0.006	52.366	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	151	GLU	-1	-0.776	-0.883	50.717	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	152	LYS	1	0.784	0.894	50.005	0.025	0.025	0.000	0.000	0.000	0.000
54	A	153	LEU	0	-0.025	0.006	49.306	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	154	PRO	0	0.008	0.017	44.971	0.000	0.000	0.000	0.000	0.000	0.000
56	A	155	VAL	0	0.040	0.021	43.033	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	156	VAL	0	-0.045	-0.035	37.456	0.000	0.000	0.000	0.000	0.000	0.000
58	A	157	ARG	1	0.915	0.959	38.576	0.029	0.029	0.000	0.000	0.000	0.000
59	A	158	ALA	0	-0.022	-0.023	34.748	0.001	0.001	0.000	0.000	0.000	0.000
60	A	159	GLN	0	0.067	0.051	34.450	0.005	0.005	0.000	0.000	0.000	0.000
61	A	160	THR	0	-0.008	-0.003	29.854	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	161	ASP	-1	-0.691	-0.853	29.892	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	162	THR	0	-0.039	-0.021	25.211	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	163	LYS	1	0.876	0.940	25.627	0.012	0.012	0.000	0.000	0.000	0.000
65	A	164	SER	0	-0.007	0.006	26.568	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	165	PHE	0	-0.062	-0.040	22.926	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	166	HIS	0	-0.003	-0.044	21.118	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	167	GLU	-1	-0.870	-0.931	21.853	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	168	ALA	0	0.012	0.018	23.424	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	169	ILE	0	-0.062	-0.030	18.007	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	170	ARG	1	0.954	0.974	18.656	0.027	0.027	0.000	0.000	0.000	0.000
72	A	171	ASP	-1	-0.906	-0.931	19.949	-0.115	-0.115	0.000	0.000	0.000	0.000
73	A	172	LYS	1	0.783	0.877	21.852	0.122	0.122	0.000	0.000	0.000	0.000
74	A	173	ILE	0	-0.021	-0.009	16.537	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	174	ASP	-1	-0.706	-0.834	14.342	-0.363	-0.363	0.000	0.000	0.000	0.000
76	A	175	LYS	1	0.773	0.886	15.124	0.381	0.381	0.000	0.000	0.000	0.000
77	A	176	ASN	0	0.061	0.027	12.761	-0.124	-0.124	0.000	0.000	0.000	0.000
78	A	177	GLU	-1	-0.716	-0.812	13.456	-0.624	-0.624	0.000	0.000	0.000	0.000
79	A	178	ASN	0	-0.009	0.000	15.500	0.006	0.006	0.000	0.000	0.000	0.000
80	A	179	GLN	0	0.039	0.023	18.347	-0.042	-0.042	0.000	0.000	0.000	0.000
81	A	180	GLN	0	-0.069	-0.067	19.757	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	181	SER	0	0.074	0.033	22.265	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	182	PRO	0	0.020	-0.008	22.924	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	183	GLY	0	0.041	0.034	24.313	0.018	0.018	0.000	0.000	0.000	0.000
85	A	184	LEU	0	-0.020	0.005	24.949	0.012	0.012	0.000	0.000	0.000	0.000
86	A	185	HIS	0	0.014	-0.025	22.219	0.011	0.011	0.000	0.000	0.000	0.000
87	A	186	ASP	-1	-0.870	-0.924	25.912	-0.218	-0.218	0.000	0.000	0.000	0.000
88	A	187	LYS	1	0.973	0.976	28.154	0.158	0.158	0.000	0.000	0.000	0.000
89	A	188	LEU	0	-0.019	-0.005	26.985	0.011	0.011	0.000	0.000	0.000	0.000
90	A	189	LEU	0	-0.015	-0.003	28.038	0.011	0.011	0.000	0.000	0.000	0.000
91	A	190	GLU	-1	-0.817	-0.903	30.619	-0.115	-0.115	0.000	0.000	0.000	0.000
92	A	191	ILE	0	-0.008	0.002	33.084	0.011	0.011	0.000	0.000	0.000	0.000
93	A	192	PHE	0	0.028	0.013	32.427	0.007	0.007	0.000	0.000	0.000	0.000
94	A	193	HIS	0	0.003	-0.007	32.727	0.012	0.012	0.000	0.000	0.000	0.000
95	A	194	THR	0	-0.107	-0.051	36.652	0.008	0.008	0.000	0.000	0.000	0.000
96	A	195	ILE	0	-0.061	-0.039	35.310	0.006	0.006	0.000	0.000	0.000	0.000
97	A	196	ALA	0	-0.006	0.027	36.653	0.002	0.002	0.000	0.000	0.000	0.000
98	A	197	GLN	0	0.065	0.031	38.331	0.002	0.002	0.000	0.000	0.000	0.000
99	A	198	PRO	0	0.006	-0.011	40.395	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	199	SER	0	-0.022	-0.005	41.958	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	200	LEU	0	0.014	0.007	39.997	0.002	0.002	0.000	0.000	0.000	0.000
102	A	201	ARG	1	0.905	0.982	36.159	0.100	0.100	0.000	0.000	0.000	0.000
103	A	202	HIS	0	-0.086	-0.036	33.527	0.007	0.007	0.000	0.000	0.000	0.000
104	A	203	THR	0	-0.037	-0.036	36.802	0.006	0.006	0.000	0.000	0.000	0.000
105	A	204	TYR	0	0.009	-0.003	35.024	0.003	0.003	0.000	0.000	0.000	0.000
106	A	205	SER	0	0.031	0.001	34.810	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	206	ASP	-1	-0.891	-0.943	33.356	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	207	VAL	0	-0.015	0.015	35.093	0.004	0.004	0.000	0.000	0.000	0.000
109	A	208	THR	0	0.040	0.017	36.672	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	209	TRP	0	0.009	-0.029	31.979	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	210	GLU	-1	-0.860	-0.916	38.200	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	211	GLN	0	0.014	0.016	39.588	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	212	LEU	0	-0.027	-0.018	33.139	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	213	GLU	-1	-0.853	-0.938	37.516	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	214	ALA	0	-0.008	0.021	39.020	0.002	0.002	0.000	0.000	0.000	0.000
116	A	215	GLY	0	0.020	0.006	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	216	VAL	0	-0.059	-0.031	33.411	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	217	ASN	0	0.051	0.031	34.704	0.008	0.008	0.000	0.000	0.000	0.000
119	A	218	ARG	1	0.907	0.901	34.668	0.031	0.031	0.000	0.000	0.000	0.000
120	A	219	LYS	1	0.873	0.940	35.385	0.038	0.038	0.000	0.000	0.000	0.000
121	A	220	GLY	0	-0.049	-0.019	31.631	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	221	ALA	0	0.046	0.016	28.249	0.004	0.004	0.000	0.000	0.000	0.000
123	A	222	ALA	0	0.110	0.066	27.316	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	223	GLY	0	-0.035	-0.034	22.875	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	224	PHE	0	0.064	0.025	19.816	0.009	0.009	0.000	0.000	0.000	0.000
126	A	225	LEU	0	-0.011	0.007	16.475	0.016	0.016	0.000	0.000	0.000	0.000
127	A	226	GLU	-1	-0.814	-0.873	21.193	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	227	LYS	1	0.935	0.967	23.108	0.004	0.004	0.000	0.000	0.000	0.000
129	A	228	LYS	1	0.862	0.931	27.617	0.013	0.013	0.000	0.000	0.000	0.000
130	A	229	ASN	0	0.008	0.009	28.769	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	230	VAL	0	0.007	-0.019	30.418	0.001	0.001	0.000	0.000	0.000	0.000
132	A	231	GLY	0	0.017	-0.001	32.082	0.000	0.000	0.000	0.000	0.000	0.000
133	A	232	GLU	-1	-0.823	-0.910	33.144	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	233	VAL	0	-0.048	-0.021	29.185	0.002	0.002	0.000	0.000	0.000	0.000
135	A	234	LEU	0	-0.072	-0.040	32.400	0.000	0.000	0.000	0.000	0.000	0.000
136	A	235	ASP	-1	-0.782	-0.859	35.261	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	236	SER	0	-0.012	0.003	35.108	0.003	0.003	0.000	0.000	0.000	0.000
138	A	237	GLU	-1	-0.869	-0.937	29.205	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	238	LYS	1	0.868	0.942	31.297	0.036	0.036	0.000	0.000	0.000	0.000
140	A	239	HIS	0	0.066	0.040	32.157	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	240	LEU	0	0.037	0.016	27.545	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	241	VAL	0	-0.036	-0.007	27.396	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	242	GLU	-1	-0.792	-0.885	28.185	-0.058	-0.058	0.000	0.000	0.000	0.000
144	A	243	GLN	0	-0.070	-0.030	24.818	0.000	0.000	0.000	0.000	0.000	0.000
145	A	244	LEU	0	0.045	0.020	22.158	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	245	ILE	0	-0.045	-0.007	24.690	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	246	ARG	1	0.866	0.910	26.743	0.043	0.043	0.000	0.000	0.000	0.000
148	A	247	ASP	-1	-0.840	-0.912	22.381	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	248	LEU	0	-0.019	-0.028	20.275	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	249	LYS	1	0.737	0.864	23.238	0.074	0.074	0.000	0.000	0.000	0.000
151	A	250	THR	0	-0.026	-0.009	24.959	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	251	GLY	0	-0.027	-0.016	21.468	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	252	ARG	1	0.861	0.949	19.408	0.047	0.047	0.000	0.000	0.000	0.000
154	A	253	LYS	1	0.908	0.968	14.356	0.311	0.311	0.000	0.000	0.000	0.000
155	A	254	ILE	0	0.041	0.005	16.452	0.034	0.034	0.000	0.000	0.000	0.000
156	A	255	ARG	1	0.910	0.955	14.340	-0.076	-0.076	0.000	0.000	0.000	0.000
157	A	256	TYR	0	-0.044	-0.042	15.027	0.029	0.029	0.000	0.000	0.000	0.000
158	A	257	TYR	0	-0.027	-0.048	14.164	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	258	GLU	-1	-0.768	-0.851	15.938	-0.254	-0.254	0.000	0.000	0.000	0.000
160	A	259	THR	0	0.026	0.017	17.921	0.012	0.012	0.000	0.000	0.000	0.000
161	A	260	ALA	0	-0.001	-0.006	19.970	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	261	ILE	0	0.030	0.013	21.747	0.019	0.019	0.000	0.000	0.000	0.000
163	A	262	PRO	0	0.053	0.017	25.292	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	263	LYS	1	0.887	0.939	27.782	0.071	0.071	0.000	0.000	0.000	0.000
165	A	264	ASN	0	0.053	0.048	30.711	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	284	PRO	0	0.039	0.000	28.548	0.000	0.000	0.000	0.000	0.000	0.000
167	A	285	ARG	1	0.819	0.909	26.161	0.138	0.138	0.000	0.000	0.000	0.000
168	A	286	VAL	0	0.032	0.007	21.399	0.010	0.010	0.000	0.000	0.000	0.000
169	A	287	ILE	0	-0.062	-0.009	24.583	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	288	GLN	0	0.081	0.050	18.710	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	289	TYR	0	-0.029	-0.014	22.415	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	290	PRO	0	0.058	0.053	20.583	0.007	0.007	0.000	0.000	0.000	0.000
173	A	291	GLU	-1	-0.779	-0.882	20.784	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	292	ALA	0	0.000	-0.011	23.347	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	293	LYS	1	0.869	0.923	24.051	0.039	0.039	0.000	0.000	0.000	0.000
176	A	294	THR	0	-0.003	-0.002	21.179	0.001	0.001	0.000	0.000	0.000	0.000
177	A	295	ARG	1	0.762	0.863	24.293	0.080	0.080	0.000	0.000	0.000	0.000
178	A	296	LEU	0	0.000	0.018	26.776	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	297	ALA	0	0.023	0.017	25.735	0.001	0.001	0.000	0.000	0.000	0.000
180	A	298	ILE	0	0.010	-0.005	22.741	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	299	THR	0	-0.052	-0.044	27.206	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	300	LYS	1	0.882	0.953	30.610	0.069	0.069	0.000	0.000	0.000	0.000
183	A	301	VAL	0	0.024	0.003	28.475	0.004	0.004	0.000	0.000	0.000	0.000
184	A	302	MET	0	-0.016	0.001	27.699	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	303	TYR	0	-0.034	-0.006	31.091	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	304	ASN	0	0.040	0.006	34.158	0.003	0.003	0.000	0.000	0.000	0.000
187	A	305	TRP	0	0.061	0.048	29.644	0.005	0.005	0.000	0.000	0.000	0.000
188	A	306	VAL	0	-0.015	-0.020	29.682	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	307	LYS	1	0.801	0.898	32.514	0.087	0.087	0.000	0.000	0.000	0.000
190	A	308	GLN	0	-0.028	-0.026	34.364	0.009	0.009	0.000	0.000	0.000	0.000
191	A	309	GLN	0	0.024	0.022	37.537	0.002	0.002	0.000	0.000	0.000	0.000
192	A	310	PRO	0	-0.037	-0.001	39.126	0.004	0.004	0.000	0.000	0.000	0.000
193	A	311	VAL	0	-0.001	-0.018	39.472	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	312	VAL	0	-0.016	0.000	36.369	0.003	0.003	0.000	0.000	0.000	0.000
195	A	313	ILE	0	-0.040	-0.001	33.427	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	314	PRO	0	0.017	-0.008	36.990	0.006	0.006	0.000	0.000	0.000	0.000
197	A	315	GLY	0	0.038	0.019	38.670	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	316	TYR	0	-0.034	-0.012	35.219	0.003	0.003	0.000	0.000	0.000	0.000
199	A	317	GLU	-1	-0.749	-0.835	38.892	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	318	GLY	0	0.016	0.016	38.339	0.003	0.003	0.000	0.000	0.000	0.000
201	A	319	LYS	1	0.865	0.941	37.717	0.086	0.086	0.000	0.000	0.000	0.000
202	A	320	THR	0	-0.032	-0.037	41.975	0.004	0.004	0.000	0.000	0.000	0.000
203	A	321	PRO	0	-0.005	0.005	44.887	0.000	0.000	0.000	0.000	0.000	0.000
204	A	322	LEU	0	0.073	0.017	45.090	0.000	0.000	0.000	0.000	0.000	0.000
205	A	323	PHE	0	-0.001	-0.001	47.373	0.000	0.000	0.000	0.000	0.000	0.000
206	A	324	ASN	0	-0.007	-0.013	49.628	0.003	0.003	0.000	0.000	0.000	0.000
207	A	325	ILE	0	-0.003	0.001	43.952	0.000	0.000	0.000	0.000	0.000	0.000
208	A	326	PHE	0	0.068	0.021	46.010	0.000	0.000	0.000	0.000	0.000	0.000
209	A	327	ASN	0	0.027	0.028	50.007	0.002	0.002	0.000	0.000	0.000	0.000
210	A	328	LYS	1	0.843	0.902	45.254	0.071	0.071	0.000	0.000	0.000	0.000
211	A	329	VAL	0	0.011	0.001	46.442	0.000	0.000	0.000	0.000	0.000	0.000
212	A	330	ARG	1	0.795	0.873	49.336	0.046	0.046	0.000	0.000	0.000	0.000
213	A	331	LYS	1	0.957	0.979	52.837	0.048	0.048	0.000	0.000	0.000	0.000
214	A	332	GLU	-1	-0.788	-0.862	47.115	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	333	TRP	0	0.007	-0.009	48.957	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	334	ASP	-1	-0.762	-0.856	51.990	-0.046	-0.046	0.000	0.000	0.000	0.000
217	A	335	LEU	0	-0.099	-0.036	52.555	0.001	0.001	0.000	0.000	0.000	0.000
218	A	336	PHE	0	-0.071	-0.026	47.925	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	337	ASN	0	-0.047	-0.033	53.903	0.003	0.003	0.000	0.000	0.000	0.000
220	A	338	GLU	-1	-0.826	-0.896	54.143	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	339	PRO	0	-0.028	-0.020	51.228	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	340	VAL	0	-0.014	0.009	46.664	0.001	0.001	0.000	0.000	0.000	0.000
223	A	341	ALA	0	-0.018	-0.014	45.013	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	342	VAL	0	0.009	0.020	39.989	0.001	0.001	0.000	0.000	0.000	0.000
225	A	343	SER	0	0.008	-0.012	38.589	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	344	PHE	0	-0.032	-0.019	34.326	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	345	ASP	-1	-0.822	-0.891	34.351	-0.098	-0.098	0.000	0.000	0.000	0.000
228	A	346	THR	0	0.059	0.042	27.757	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	347	LYS	1	0.908	0.958	26.925	0.152	0.152	0.000	0.000	0.000	0.000
230	A	348	ASN	0	0.006	0.008	25.006	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	349	TRP	0	0.127	0.070	24.530	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	350	ASP	-1	-0.786	-0.889	23.163	-0.199	-0.199	0.000	0.000	0.000	0.000
233	A	351	THR	0	-0.036	-0.034	20.250	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	352	GLN	0	0.005	0.008	19.743	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	353	VAL	0	-0.088	-0.007	20.537	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	354	THR	0	0.081	0.020	17.213	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	355	SER	0	-0.003	-0.060	14.199	0.035	0.035	0.000	0.000	0.000	0.000
238	A	356	ARG	1	0.792	0.899	16.851	0.398	0.398	0.000	0.000	0.000	0.000
239	A	357	ASP	-1	-0.711	-0.821	19.450	-0.268	-0.268	0.000	0.000	0.000	0.000
240	A	358	LEU	0	-0.048	-0.023	17.647	0.033	0.033	0.000	0.000	0.000	0.000
241	A	359	ARG	1	0.898	0.931	14.895	0.539	0.539	0.000	0.000	0.000	0.000
242	A	360	LEU	0	0.029	0.032	21.280	0.026	0.026	0.000	0.000	0.000	0.000
243	A	361	ILE	0	0.011	-0.005	24.621	0.022	0.022	0.000	0.000	0.000	0.000
244	A	362	GLY	0	0.039	0.031	24.199	0.019	0.019	0.000	0.000	0.000	0.000
245	A	363	GLU	-1	-0.825	-0.918	24.246	-0.214	-0.214	0.000	0.000	0.000	0.000
246	A	364	ILE	0	-0.040	-0.008	27.025	0.018	0.018	0.000	0.000	0.000	0.000
247	A	365	GLN	0	-0.037	-0.018	26.803	0.010	0.010	0.000	0.000	0.000	0.000
248	A	366	LYS	1	0.778	0.866	24.351	0.237	0.237	0.000	0.000	0.000	0.000
249	A	367	TYR	0	0.005	0.008	30.002	0.011	0.011	0.000	0.000	0.000	0.000
250	A	368	TYR	0	0.036	-0.014	33.195	0.008	0.008	0.000	0.000	0.000	0.000
251	A	369	TYR	0	-0.027	-0.010	31.377	0.008	0.008	0.000	0.000	0.000	0.000
252	A	370	ARG	1	0.887	0.959	33.514	0.075	0.075	0.000	0.000	0.000	0.000
253	A	371	LYS	1	1.068	1.014	31.667	0.085	0.085	0.000	0.000	0.000	0.000
254	A	372	GLU	-1	-0.860	-0.902	30.528	-0.088	-0.088	0.000	0.000	0.000	0.000
255	A	373	TRP	0	-0.006	-0.042	29.263	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	374	HIS	0	-0.009	-0.002	27.411	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	375	LYS	1	1.036	1.043	20.459	0.188	0.188	0.000	0.000	0.000	0.000
258	A	376	PHE	0	0.041	0.028	22.975	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	377	ILE	0	0.010	0.005	23.250	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	378	ASP	-1	-0.838	-0.889	20.940	-0.253	-0.253	0.000	0.000	0.000	0.000
261	A	379	THR	0	-0.090	-0.075	18.621	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	380	ILE	0	0.003	-0.004	18.294	-0.032	-0.032	0.000	0.000	0.000	0.000
263	A	381	THR	0	0.014	-0.010	19.248	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	382	ASP	-1	-0.865	-0.910	14.009	-0.634	-0.634	0.000	0.000	0.000	0.000
265	A	383	HIS	0	0.007	0.002	13.674	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	384	MET	0	-0.051	-0.023	14.755	-0.026	-0.026	0.000	0.000	0.000	0.000
267	A	385	VAL	0	-0.012	0.007	12.492	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	386	GLU	-1	-0.810	-0.902	7.764	-2.211	-2.211	0.000	0.000	0.000	0.000
269	A	387	VAL	0	-0.034	0.008	12.032	0.085	0.085	0.000	0.000	0.000	0.000
270	A	388	PRO	0	0.003	0.006	10.347	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	389	VAL	0	-0.055	-0.026	12.308	0.051	0.051	0.000	0.000	0.000	0.000
272	A	390	ILE	0	0.002	0.000	14.802	0.022	0.022	0.000	0.000	0.000	0.000
273	A	391	THR	0	-0.034	-0.049	17.122	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	392	ALA	0	0.014	-0.003	20.118	0.017	0.017	0.000	0.000	0.000	0.000
275	A	393	ASP	-1	-0.776	-0.843	22.226	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	394	GLY	0	0.034	0.012	19.565	0.014	0.014	0.000	0.000	0.000	0.000
277	A	395	GLU	-1	-0.773	-0.887	16.070	0.071	0.071	0.000	0.000	0.000	0.000
278	A	396	VAL	0	-0.006	0.004	11.626	-0.034	-0.034	0.000	0.000	0.000	0.000
279	A	397	TYR	0	0.011	-0.002	11.560	0.043	0.043	0.000	0.000	0.000	0.000
280	A	398	ILE	0	-0.024	-0.015	7.424	0.037	0.037	0.000	0.000	0.000	0.000
281	A	399	ARG	1	0.785	0.882	10.469	0.228	0.228	0.000	0.000	0.000	0.000
282	A	400	ASN	0	-0.003	-0.026	9.250	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	401	GLY	0	0.047	0.029	12.056	0.072	0.072	0.000	0.000	0.000	0.000
284	A	402	GLN	0	-0.030	-0.008	15.209	0.084	0.084	0.000	0.000	0.000	0.000
285	A	403	ARG	1	0.733	0.880	18.336	0.227	0.227	0.000	0.000	0.000	0.000
286	A	404	GLY	0	0.013	0.015	21.419	0.011	0.011	0.000	0.000	0.000	0.000
287	A	405	SER	0	0.023	-0.019	22.323	0.008	0.008	0.000	0.000	0.000	0.000
288	A	406	GLY	0	-0.035	-0.013	24.916	0.012	0.012	0.000	0.000	0.000	0.000
289	A	407	GLN	0	-0.012	-0.016	20.049	0.016	0.016	0.000	0.000	0.000	0.000
290	A	408	PRO	0	0.018	0.011	24.951	0.003	0.003	0.000	0.000	0.000	0.000
291	A	409	ASP	-1	-0.760	-0.891	26.017	-0.187	-0.187	0.000	0.000	0.000	0.000
292	A	410	THR	0	0.001	0.003	26.565	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	411	SER	0	-0.005	0.006	27.669	0.000	0.000	0.000	0.000	0.000	0.000
294	A	412	ALA	0	0.055	0.040	31.258	0.000	0.000	0.000	0.000	0.000	0.000
295	A	413	GLY	0	0.058	0.020	27.439	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	414	ASN	0	-0.001	-0.019	26.283	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	415	SER	0	0.016	0.002	28.677	0.005	0.005	0.000	0.000	0.000	0.000
298	A	416	MET	0	0.015	0.019	30.553	0.006	0.006	0.000	0.000	0.000	0.000
299	A	417	LEU	0	0.018	0.012	24.578	0.002	0.002	0.000	0.000	0.000	0.000
300	A	418	ASN	0	-0.031	-0.011	29.005	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	419	VAL	0	0.017	0.016	31.217	0.006	0.006	0.000	0.000	0.000	0.000
302	A	420	LEU	0	-0.024	-0.005	30.096	0.004	0.004	0.000	0.000	0.000	0.000
303	A	421	THR	0	0.006	-0.021	28.615	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	422	MET	0	0.000	0.019	31.027	0.005	0.005	0.000	0.000	0.000	0.000
305	A	423	MET	0	-0.040	-0.006	34.391	0.005	0.005	0.000	0.000	0.000	0.000
306	A	424	TYR	0	0.041	0.017	30.473	0.003	0.003	0.000	0.000	0.000	0.000
307	A	425	ALA	0	0.036	0.018	33.046	0.005	0.005	0.000	0.000	0.000	0.000
308	A	426	PHE	0	0.009	0.000	34.702	0.007	0.007	0.000	0.000	0.000	0.000
309	A	427	CYS	0	-0.075	-0.028	37.700	0.007	0.007	0.000	0.000	0.000	0.000
310	A	428	GLU	-1	-0.801	-0.865	33.999	-0.121	-0.121	0.000	0.000	0.000	0.000
311	A	429	SER	0	-0.027	-0.002	37.117	0.003	0.003	0.000	0.000	0.000	0.000
312	A	430	THR	0	-0.039	-0.041	39.266	0.006	0.006	0.000	0.000	0.000	0.000
313	A	431	GLY	0	0.029	0.026	41.369	0.005	0.005	0.000	0.000	0.000	0.000
314	A	432	VAL	0	-0.040	-0.018	42.689	0.002	0.002	0.000	0.000	0.000	0.000
315	A	433	PRO	0	0.081	0.032	41.258	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	434	TYR	0	-0.051	-0.062	34.285	0.000	0.000	0.000	0.000	0.000	0.000
317	A	435	LYS	1	0.733	0.845	36.456	0.114	0.114	0.000	0.000	0.000	0.000
318	A	436	SER	0	0.008	-0.017	41.230	0.002	0.002	0.000	0.000	0.000	0.000
319	A	437	PHE	0	0.055	0.058	39.500	0.004	0.004	0.000	0.000	0.000	0.000
320	A	438	ASN	0	0.002	-0.011	44.096	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	438	ASN	0	0.039	-0.006	44.213	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	439	ARG	1	0.952	0.992	47.235	0.059	0.059	0.000	0.000	0.000	0.000
323	A	440	VAL	0	0.018	0.048	45.525	0.002	0.002	0.000	0.000	0.000	0.000
324	A	441	ALA	0	0.043	0.010	43.148	0.000	0.000	0.000	0.000	0.000	0.000
325	A	442	ARG	1	0.731	0.861	44.275	0.069	0.069	0.000	0.000	0.000	0.000
326	A	443	ILE	0	0.027	0.015	37.712	0.001	0.001	0.000	0.000	0.000	0.000
327	A	444	HIS	1	0.771	0.866	40.600	0.078	0.078	0.000	0.000	0.000	0.000
328	A	445	VAL	0	-0.002	0.007	35.166	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	446	CYS	0	-0.038	-0.033	36.193	0.004	0.004	0.000	0.000	0.000	0.000
330	A	447	GLY	0	-0.021	0.007	31.918	0.001	0.001	0.000	0.000	0.000	0.000
331	A	448	ASP	-1	-0.881	-0.969	29.894	-0.142	-0.142	0.000	0.000	0.000	0.000
332	A	449	ASP	-1	-0.865	-0.911	31.984	-0.087	-0.087	0.000	0.000	0.000	0.000
333	A	450	GLY	0	0.054	-0.009	35.595	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	451	PHE	0	-0.033	-0.001	37.997	0.001	0.001	0.000	0.000	0.000	0.000
335	A	452	LEU	0	-0.011	0.000	39.597	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	453	ILE	0	-0.030	-0.012	42.078	0.002	0.002	0.000	0.000	0.000	0.000
337	A	454	THR	0	-0.009	-0.030	44.884	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	455	GLU	-1	-0.706	-0.829	47.432	-0.053	-0.053	0.000	0.000	0.000	0.000
339	A	456	LYS	1	0.865	0.910	48.680	0.046	0.046	0.000	0.000	0.000	0.000
340	A	457	GLY	0	0.001	0.002	48.791	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	458	LEU	0	0.016	-0.001	45.639	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	459	GLY	0	0.023	-0.002	44.457	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	460	LEU	0	0.033	0.002	43.875	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	461	LYS	1	0.864	0.961	43.171	0.073	0.073	0.000	0.000	0.000	0.000
345	A	462	PHE	0	0.025	0.005	36.457	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	463	ALA	0	-0.026	-0.010	39.356	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	464	ASN	0	-0.037	-0.033	40.171	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	465	ASN	0	0.009	0.007	38.304	0.001	0.001	0.000	0.000	0.000	0.000
349	A	466	GLY	0	0.029	0.021	36.107	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	467	MET	0	0.006	-0.011	33.353	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	468	GLN	0	0.008	0.009	31.681	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	469	ILE	0	0.051	0.029	30.640	-0.012	-0.012	0.000	0.000	0.000	0.000
353	A	470	LEU	0	-0.009	-0.019	29.811	-0.014	-0.014	0.000	0.000	0.000	0.000
354	A	471	HIS	0	-0.047	-0.030	25.955	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	472	GLU	-1	-0.880	-0.919	25.953	-0.166	-0.166	0.000	0.000	0.000	0.000
356	A	473	ALA	0	-0.007	-0.001	25.485	-0.019	-0.019	0.000	0.000	0.000	0.000
357	A	474	GLY	0	-0.014	0.001	23.252	-0.022	-0.022	0.000	0.000	0.000	0.000
358	A	475	LYS	1	0.756	0.856	23.040	0.254	0.254	0.000	0.000	0.000	0.000
359	A	476	PRO	0	0.045	0.016	24.688	0.019	0.019	0.000	0.000	0.000	0.000
360	A	477	GLN	0	0.031	0.004	27.781	0.008	0.008	0.000	0.000	0.000	0.000
361	A	478	LYS	1	0.797	0.875	30.957	0.101	0.101	0.000	0.000	0.000	0.000
362	A	479	ILE	0	0.042	0.014	30.478	0.001	0.001	0.000	0.000	0.000	0.000
363	A	480	THR	0	-0.037	-0.023	34.107	0.004	0.004	0.000	0.000	0.000	0.000
364	A	481	GLU	-1	-0.880	-0.924	37.774	-0.063	-0.063	0.000	0.000	0.000	0.000
365	A	482	GLY	0	-0.032	-0.016	40.702	0.000	0.000	0.000	0.000	0.000	0.000
366	A	483	GLU	-1	-1.000	-0.999	34.317	-0.100	-0.100	0.000	0.000	0.000	0.000
367	A	484	ARG	1	0.944	0.973	37.967	0.065	0.065	0.000	0.000	0.000	0.000
368	A	485	MET	0	-0.069	-0.020	35.614	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	486	LYS	1	0.896	0.943	39.204	0.082	0.082	0.000	0.000	0.000	0.000
370	A	487	VAL	0	0.014	-0.011	41.751	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	488	ALA	0	-0.031	0.001	44.812	0.003	0.003	0.000	0.000	0.000	0.000
372	A	489	TYR	0	0.071	0.010	47.514	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	490	ARG	1	0.846	0.890	50.987	0.047	0.047	0.000	0.000	0.000	0.000
374	A	491	PHE	0	0.024	0.025	50.310	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	492	GLU	-1	-0.820	-0.914	50.458	-0.047	-0.047	0.000	0.000	0.000	0.000
376	A	493	ASP	-1	-0.815	-0.871	49.019	-0.049	-0.049	0.000	0.000	0.000	0.000
377	A	494	ILE	0	-0.029	0.008	44.944	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	495	GLU	-1	-0.913	-0.941	42.730	-0.066	-0.066	0.000	0.000	0.000	0.000
379	A	496	PHE	0	-0.005	-0.017	39.233	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	497	CYS	0	0.015	0.015	39.564	0.003	0.003	0.000	0.000	0.000	0.000
381	A	498	SER	0	-0.089	-0.043	39.531	0.004	0.004	0.000	0.000	0.000	0.000
382	A	499	HIS	0	-0.029	-0.023	41.825	0.008	0.008	0.000	0.000	0.000	0.000
383	A	500	THR	0	0.038	0.033	45.128	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	501	PRO	0	0.037	0.046	47.860	0.002	0.002	0.000	0.000	0.000	0.000
385	A	502	VAL	0	0.007	0.014	51.004	0.001	0.001	0.000	0.000	0.000	0.000
386	A	503	PRO	0	-0.007	-0.005	54.285	0.000	0.000	0.000	0.000	0.000	0.000
387	A	504	VAL	0	-0.028	-0.024	57.535	0.001	0.001	0.000	0.000	0.000	0.000
388	A	505	ARG	1	0.822	0.901	60.167	0.033	0.033	0.000	0.000	0.000	0.000
389	A	506	TRP	0	0.076	0.022	59.539	0.001	0.001	0.000	0.000	0.000	0.000
390	A	507	SER	0	-0.004	-0.025	65.603	0.000	0.000	0.000	0.000	0.000	0.000
391	A	508	ASP	-1	-0.766	-0.843	67.364	-0.030	-0.030	0.000	0.000	0.000	0.000
392	A	509	ASN	0	0.024	0.000	68.265	0.000	0.000	0.000	0.000	0.000	0.000
393	A	510	THR	0	0.018	0.026	64.281	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	511	SER	0	0.009	-0.018	61.038	0.001	0.001	0.000	0.000	0.000	0.000
395	A	512	SER	0	-0.002	0.014	57.964	0.000	0.000	0.000	0.000	0.000	0.000
396	A	513	TYR	0	-0.048	-0.053	53.365	0.000	0.000	0.000	0.000	0.000	0.000
397	A	514	MET	0	-0.011	0.011	53.189	0.000	0.000	0.000	0.000	0.000	0.000
398	A	515	ALA	0	0.024	0.015	48.165	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	516	GLY	0	0.005	-0.007	49.972	0.002	0.002	0.000	0.000	0.000	0.000
400	A	517	ARG	1	0.957	0.964	41.702	0.055	0.055	0.000	0.000	0.000	0.000
401	A	518	ASP	-1	-0.793	-0.871	47.773	-0.040	-0.040	0.000	0.000	0.000	0.000
402	A	519	THR	0	0.025	-0.018	49.382	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	520	ALA	0	0.054	0.046	49.659	0.001	0.001	0.000	0.000	0.000	0.000
404	A	521	VAL	0	-0.026	-0.025	44.444	0.000	0.000	0.000	0.000	0.000	0.000
405	A	522	ILE	0	-0.081	-0.027	47.593	0.000	0.000	0.000	0.000	0.000	0.000
406	A	523	LEU	0	0.045	0.011	49.554	0.001	0.001	0.000	0.000	0.000	0.000
407	A	524	SER	0	-0.019	-0.023	45.979	0.001	0.001	0.000	0.000	0.000	0.000
408	A	525	LYS	1	0.905	0.939	40.569	0.055	0.055	0.000	0.000	0.000	0.000
409	A	526	MET	0	-0.006	0.013	46.551	0.000	0.000	0.000	0.000	0.000	0.000
410	A	527	ALA	0	0.033	0.023	49.621	0.002	0.002	0.000	0.000	0.000	0.000
411	A	528	THR	0	0.001	-0.008	44.934	0.002	0.002	0.000	0.000	0.000	0.000
412	A	529	ARG	1	0.810	0.926	44.219	0.039	0.039	0.000	0.000	0.000	0.000
413	A	530	LEU	0	0.045	0.006	39.503	0.001	0.001	0.000	0.000	0.000	0.000
414	A	531	ASP	-1	-0.826	-0.918	42.235	-0.043	-0.043	0.000	0.000	0.000	0.000
415	A	532	SER	0	-0.020	-0.009	43.227	0.001	0.001	0.000	0.000	0.000	0.000
416	A	533	SER	0	-0.027	-0.004	39.651	0.001	0.001	0.000	0.000	0.000	0.000
417	A	534	GLY	0	-0.020	-0.011	41.060	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	535	GLU	-1	-0.767	-0.883	43.389	-0.026	-0.026	0.000	0.000	0.000	0.000
419	A	536	ARG	1	0.894	0.964	46.979	0.020	0.020	0.000	0.000	0.000	0.000
420	A	537	GLY	0	0.006	-0.004	49.532	0.001	0.001	0.000	0.000	0.000	0.000
421	A	538	THR	0	-0.016	-0.008	51.044	0.001	0.001	0.000	0.000	0.000	0.000
422	A	539	ILE	0	0.138	0.046	53.980	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	540	ALA	0	0.018	0.012	54.934	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	541	TYR	0	-0.001	-0.021	46.290	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	542	GLU	-1	-0.793	-0.919	52.067	-0.026	-0.026	0.000	0.000	0.000	0.000
426	A	543	LYS	1	0.869	0.938	53.920	0.023	0.023	0.000	0.000	0.000	0.000
427	A	544	ALA	0	-0.009	-0.006	51.682	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	545	VAL	0	-0.057	-0.024	49.030	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	546	ALA	0	0.038	0.019	51.481	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	547	PHE	0	0.025	0.019	53.763	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	548	SER	0	0.005	-0.011	49.721	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	549	PHE	0	0.001	-0.011	47.568	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	550	LEU	0	-0.035	0.007	52.419	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	551	LEU	0	-0.011	-0.008	52.847	0.000	0.000	0.000	0.000	0.000	0.000
435	A	552	MET	0	-0.068	-0.019	46.777	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	553	TYR	0	-0.012	-0.045	47.248	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	554	SER	0	0.070	0.065	54.049	0.001	0.001	0.000	0.000	0.000	0.000
438	A	555	TRP	0	0.001	0.001	51.884	0.002	0.002	0.000	0.000	0.000	0.000
439	A	556	ASN	0	-0.006	-0.008	54.609	0.002	0.002	0.000	0.000	0.000	0.000
440	A	557	PRO	0	0.018	-0.004	57.736	0.000	0.000	0.000	0.000	0.000	0.000
441	A	558	LEU	0	0.012	0.030	57.436	0.001	0.001	0.000	0.000	0.000	0.000
442	A	559	VAL	0	0.043	0.007	53.997	0.001	0.001	0.000	0.000	0.000	0.000
443	A	560	ARG	1	0.800	0.877	57.116	0.030	0.030	0.000	0.000	0.000	0.000
444	A	561	ARG	1	0.856	0.910	59.434	0.026	0.026	0.000	0.000	0.000	0.000
445	A	562	ILE	0	0.051	0.033	56.813	0.001	0.001	0.000	0.000	0.000	0.000
446	A	563	CYS	0	-0.062	-0.036	56.441	0.000	0.000	0.000	0.000	0.000	0.000
447	A	564	LEU	0	-0.007	-0.003	58.634	0.000	0.000	0.000	0.000	0.000	0.000
448	A	565	LEU	0	0.031	0.030	62.092	0.001	0.001	0.000	0.000	0.000	0.000
449	A	566	VAL	0	-0.001	-0.001	56.637	0.001	0.001	0.000	0.000	0.000	0.000
450	A	567	LEU	0	-0.079	-0.045	57.951	0.000	0.000	0.000	0.000	0.000	0.000
451	A	568	SER	0	-0.028	-0.027	61.012	0.000	0.000	0.000	0.000	0.000	0.000
452	A	569	GLN	0	-0.051	-0.024	61.111	0.002	0.002	0.000	0.000	0.000	0.000
453	A	570	GLN	0	-0.012	-0.010	61.704	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	571	PRO	0	-0.004	0.012	62.919	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	572	GLU	-1	-0.778	-0.894	64.076	-0.019	-0.019	0.000	0.000	0.000	0.000
456	A	573	THR	0	-0.054	-0.014	58.520	0.000	0.000	0.000	0.000	0.000	0.000
457	A	574	THR	0	-0.014	-0.005	56.915	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	575	PRO	0	-0.051	-0.016	54.807	0.000	0.000	0.000	0.000	0.000	0.000
459	A	576	SER	0	0.028	0.028	50.257	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	577	THR	0	-0.008	-0.029	48.465	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	578	GLN	0	0.018	0.015	46.016	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	579	THR	0	-0.006	0.012	45.272	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	580	THR	0	-0.043	-0.027	45.146	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	581	TYR	0	0.005	-0.001	46.402	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	582	TYR	0	0.025	0.016	49.974	0.002	0.002	0.000	0.000	0.000	0.000
466	A	583	TYR	0	0.047	0.027	52.928	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	584	LYS	1	0.915	0.959	54.418	0.032	0.032	0.000	0.000	0.000	0.000
468	A	585	GLY	0	0.050	0.035	58.721	0.000	0.000	0.000	0.000	0.000	0.000
469	A	586	ASP	-1	-0.728	-0.858	62.125	-0.025	-0.025	0.000	0.000	0.000	0.000
470	A	587	PRO	0	0.009	0.002	60.083	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	588	ILE	0	-0.010	-0.017	60.688	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	589	GLY	0	0.016	0.011	63.127	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	590	ALA	0	-0.004	-0.007	58.029	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	591	TYR	0	-0.035	-0.037	58.100	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	592	LYS	1	0.889	0.959	59.371	0.028	0.028	0.000	0.000	0.000	0.000
476	A	593	ASP	-1	-0.873	-0.936	58.213	-0.036	-0.036	0.000	0.000	0.000	0.000
477	A	594	VAL	0	-0.036	-0.019	54.314	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	595	ILE	0	-0.079	-0.030	55.403	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	596	GLY	0	0.026	0.024	58.098	0.000	0.000	0.000	0.000	0.000	0.000
480	A	597	LYS	1	0.788	0.872	61.154	0.032	0.032	0.000	0.000	0.000	0.000
481	A	598	ASN	0	-0.007	-0.022	62.728	0.000	0.000	0.000	0.000	0.000	0.000
482	A	599	LEU	0	0.053	0.023	61.372	0.000	0.000	0.000	0.000	0.000	0.000
483	A	600	CYS	0	0.020	0.025	63.852	0.000	0.000	0.000	0.000	0.000	0.000
484	A	601	GLU	-1	-0.806	-0.895	65.956	-0.028	-0.028	0.000	0.000	0.000	0.000
485	A	602	LEU	0	-0.035	-0.001	60.085	0.000	0.000	0.000	0.000	0.000	0.000
486	A	603	LYS	1	0.801	0.891	64.582	0.028	0.028	0.000	0.000	0.000	0.000
487	A	604	ARG	1	0.890	0.950	64.318	0.028	0.028	0.000	0.000	0.000	0.000
488	A	605	THR	0	0.023	0.001	58.408	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	606	GLY	0	-0.011	0.005	59.036	0.001	0.001	0.000	0.000	0.000	0.000
490	A	607	PHE	0	0.008	-0.004	59.519	0.000	0.000	0.000	0.000	0.000	0.000
491	A	608	GLU	-1	-0.816	-0.917	58.143	-0.033	-0.033	0.000	0.000	0.000	0.000
492	A	609	LYS	1	0.814	0.909	50.122	0.049	0.049	0.000	0.000	0.000	0.000
493	A	610	LEU	0	-0.002	-0.001	55.286	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	611	ALA	0	0.050	0.027	56.600	0.000	0.000	0.000	0.000	0.000	0.000
495	A	612	ASN	0	0.014	-0.007	53.287	0.000	0.000	0.000	0.000	0.000	0.000
496	A	613	LEU	0	-0.070	-0.016	50.256	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	614	ASN	0	-0.019	-0.014	52.863	0.000	0.000	0.000	0.000	0.000	0.000
498	A	615	LEU	0	0.056	0.045	53.047	0.002	0.002	0.000	0.000	0.000	0.000
499	A	616	SER	0	0.004	-0.033	50.484	0.002	0.002	0.000	0.000	0.000	0.000
500	A	617	LEU	0	0.007	0.002	52.392	0.001	0.001	0.000	0.000	0.000	0.000
501	A	618	SER	0	-0.007	-0.006	54.934	0.002	0.002	0.000	0.000	0.000	0.000
502	A	619	THR	0	-0.026	-0.009	52.590	0.001	0.001	0.000	0.000	0.000	0.000
503	A	620	LEU	0	-0.013	0.006	49.007	0.000	0.000	0.000	0.000	0.000	0.000
504	A	621	GLY	0	0.005	0.014	53.229	0.001	0.001	0.000	0.000	0.000	0.000
505	A	622	ILE	0	-0.028	-0.013	51.220	0.001	0.001	0.000	0.000	0.000	0.000
506	A	623	TRP	0	0.004	-0.011	55.698	0.000	0.000	0.000	0.000	0.000	0.000
507	A	624	SER	0	0.068	0.047	59.180	0.001	0.001	0.000	0.000	0.000	0.000
508	A	625	LYS	1	0.954	0.967	62.732	0.020	0.020	0.000	0.000	0.000	0.000
509	A	626	HIS	0	0.020	-0.015	65.107	0.000	0.000	0.000	0.000	0.000	0.000
510	A	627	THR	0	0.004	0.018	60.495	0.000	0.000	0.000	0.000	0.000	0.000
511	A	628	SER	0	0.004	-0.002	63.600	0.000	0.000	0.000	0.000	0.000	0.000
512	A	629	LYS	1	0.960	0.979	64.795	0.018	0.018	0.000	0.000	0.000	0.000
513	A	630	ARG	1	0.836	0.890	66.009	0.018	0.018	0.000	0.000	0.000	0.000
514	A	631	ILE	0	0.079	0.034	62.109	0.000	0.000	0.000	0.000	0.000	0.000
515	A	632	ILE	0	-0.040	-0.017	65.544	0.000	0.000	0.000	0.000	0.000	0.000
516	A	633	GLN	0	-0.024	-0.007	68.247	0.000	0.000	0.000	0.000	0.000	0.000
517	A	634	ASP	-1	-0.769	-0.842	66.621	-0.018	-0.018	0.000	0.000	0.000	0.000
518	A	635	CYS	0	-0.073	-0.034	66.393	0.000	0.000	0.000	0.000	0.000	0.000
519	A	636	VAL	0	-0.014	-0.027	68.986	0.000	0.000	0.000	0.000	0.000	0.000
520	A	637	THR	0	-0.005	-0.009	72.306	0.001	0.001	0.000	0.000	0.000	0.000
521	A	638	ILE	0	0.010	0.004	68.147	0.000	0.000	0.000	0.000	0.000	0.000
522	A	639	GLY	0	-0.006	-0.005	72.174	0.000	0.000	0.000	0.000	0.000	0.000
523	A	640	LYS	1	0.868	0.915	73.369	0.015	0.015	0.000	0.000	0.000	0.000
524	A	641	GLU	-1	-0.886	-0.916	76.208	-0.014	-0.014	0.000	0.000	0.000	0.000
525	A	642	GLU	-1	-0.839	-0.920	76.765	-0.017	-0.017	0.000	0.000	0.000	0.000
526	A	643	GLY	0	-0.010	0.013	76.266	0.000	0.000	0.000	0.000	0.000	0.000
527	A	644	ASN	0	-0.023	-0.008	71.482	0.000	0.000	0.000	0.000	0.000	0.000
528	A	645	TRP	0	0.038	0.004	70.498	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	646	LEU	0	0.054	0.020	63.128	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	647	VAL	0	0.005	0.000	66.006	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	648	ASN	0	-0.030	0.002	67.654	0.000	0.000	0.000	0.000	0.000	0.000
532	A	649	ALA	0	0.038	0.025	65.846	0.000	0.000	0.000	0.000	0.000	0.000
533	A	650	ASP	-1	-0.742	-0.833	64.820	-0.027	-0.027	0.000	0.000	0.000	0.000
534	A	651	ARG	1	0.960	0.957	66.695	0.026	0.026	0.000	0.000	0.000	0.000
535	A	652	LEU	0	-0.047	-0.010	68.185	0.001	0.001	0.000	0.000	0.000	0.000
536	A	653	ILE	0	0.007	-0.010	67.654	0.001	0.001	0.000	0.000	0.000	0.000
537	A	654	SER	0	0.025	0.004	70.811	0.001	0.001	0.000	0.000	0.000	0.000
538	A	655	SER	0	-0.058	-0.039	72.799	0.001	0.001	0.000	0.000	0.000	0.000
539	A	656	LYS	1	0.871	0.933	72.359	0.020	0.020	0.000	0.000	0.000	0.000
540	A	657	THR	0	-0.017	0.002	73.805	0.001	0.001	0.000	0.000	0.000	0.000
541	A	658	GLY	0	0.004	0.023	76.586	0.001	0.001	0.000	0.000	0.000	0.000
542	A	659	HIS	1	0.822	0.910	75.791	0.017	0.017	0.000	0.000	0.000	0.000
543	A	660	LEU	0	0.015	0.006	73.637	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	661	TYR	0	-0.084	-0.064	66.968	0.000	0.000	0.000	0.000	0.000	0.000
545	A	662	ILE	0	0.000	0.000	70.683	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	663	PRO	0	-0.030	0.006	66.902	0.000	0.000	0.000	0.000	0.000	0.000
547	A	664	ASP	-1	-0.802	-0.895	67.696	-0.022	-0.022	0.000	0.000	0.000	0.000
548	A	665	LYS	1	0.860	0.902	65.250	0.021	0.021	0.000	0.000	0.000	0.000
549	A	666	GLY	0	0.006	0.004	61.999	0.001	0.001	0.000	0.000	0.000	0.000
550	A	667	TYR	0	-0.023	0.013	57.934	0.000	0.000	0.000	0.000	0.000	0.000
551	A	668	THR	0	0.012	-0.005	52.989	0.000	0.000	0.000	0.000	0.000	0.000
552	A	669	LEU	0	-0.024	-0.010	51.842	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	670	GLN	0	0.021	-0.009	45.108	-0.002	-0.002	0.000	0.000	0.000	0.000
554	A	671	GLY	0	0.040	0.022	47.233	0.001	0.001	0.000	0.000	0.000	0.000
555	A	672	LYS	1	0.803	0.917	41.455	0.054	0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:92:VAL)