FMO DATABASE

FMODB ID: R9138

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	OptAll
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	-12042099.618396
FMO2-HF: Nuclear repulsion	11820522.304124
FMO2-HF: Total energy	-221577.314271
FMO2-MP2: Total energy	-222227.037408

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.
-2.846	0.586	2.169	-2.377	-3.224	-0.003

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 : 0.029 / q_NPA : 0.011

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	0.916	0.931	2.687	-1.620	1.672	0.635	-1.918	-2.010	-0.009
4	A	95	GLU	-1	-0.783	-0.896	5.483	-0.250	-0.250	0.000	0.000	0.000	0.000
5	A	96	HIS	0	-0.104	-0.056	6.706	0.219	0.219	0.000	0.000	0.000	0.000
6	A	97	ASN	0	-0.024	-0.038	7.214	0.361	0.361	0.000	0.000	0.000	0.000
7	A	98	LYS	1	0.840	0.913	2.140	0.131	0.271	1.534	-0.459	-1.214	0.006
8	A	99	TRP	0	-0.094	-0.048	6.716	0.233	0.233	0.000	0.000	0.000	0.000
9	A	100	ILE	0	0.020	0.016	9.049	0.070	0.070	0.000	0.000	0.000	0.000
10	A	101	LEU	0	0.063	0.028	4.872	0.047	0.047	0.000	0.000	0.000	0.000
11	A	102	LYS	1	0.959	0.989	9.274	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	103	LYS	1	0.889	0.955	11.769	0.022	0.022	0.000	0.000	0.000	0.000
13	A	104	VAL	0	0.012	0.016	10.917	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	105	ARG	1	0.777	0.883	13.793	-0.126	-0.126	0.000	0.000	0.000	0.000
15	A	106	HIS	0	0.043	0.030	16.281	0.001	0.001	0.000	0.000	0.000	0.000
16	A	107	GLN	0	0.050	0.022	14.791	0.009	0.009	0.000	0.000	0.000	0.000
17	A	108	GLY	0	-0.029	0.000	14.244	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	109	ASN	0	-0.054	-0.042	15.116	0.014	0.014	0.000	0.000	0.000	0.000
19	A	110	LEU	0	-0.028	0.008	15.401	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	111	ASN	0	-0.051	-0.046	16.995	0.022	0.022	0.000	0.000	0.000	0.000
21	A	112	THR	0	-0.043	-0.019	12.263	0.004	0.004	0.000	0.000	0.000	0.000
22	A	113	LYS	1	0.920	0.943	13.644	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	114	LYS	1	0.785	0.899	11.804	0.113	0.113	0.000	0.000	0.000	0.000
24	A	115	THR	0	-0.045	-0.012	9.975	-0.105	-0.105	0.000	0.000	0.000	0.000
25	A	116	LEU	0	0.040	0.017	5.253	0.127	0.127	0.000	0.000	0.000	0.000
26	A	117	ASN	0	-0.018	-0.032	8.649	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	118	PRO	0	-0.053	-0.027	7.660	0.098	0.098	0.000	0.000	0.000	0.000
28	A	119	GLY	0	0.042	0.017	9.609	0.082	0.082	0.000	0.000	0.000	0.000
29	A	120	LYS	1	0.823	0.924	13.131	-0.111	-0.111	0.000	0.000	0.000	0.000
30	A	121	LEU	0	-0.045	-0.022	14.480	0.024	0.024	0.000	0.000	0.000	0.000
31	A	122	SER	0	0.025	-0.004	17.600	0.005	0.005	0.000	0.000	0.000	0.000
32	A	123	GLU	-1	-0.917	-0.932	21.077	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	124	GLN	0	-0.038	-0.031	23.571	0.002	0.002	0.000	0.000	0.000	0.000
34	A	133	ASN	0	-0.036	-0.035	39.674	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	134	ILE	0	0.031	0.018	43.440	0.003	0.003	0.000	0.000	0.000	0.000
36	A	135	TYR	0	0.001	-0.002	47.115	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	136	ASN	0	-0.048	-0.030	49.910	0.000	0.000	0.000	0.000	0.000	0.000
38	A	137	ASN	0	0.032	0.025	52.068	0.001	0.001	0.000	0.000	0.000	0.000
39	A	138	GLN	0	0.056	0.035	55.260	0.002	0.002	0.000	0.000	0.000	0.000
40	A	139	ILE	0	-0.032	-0.022	52.850	0.000	0.000	0.000	0.000	0.000	0.000
41	A	140	GLY	0	0.019	0.003	54.877	0.000	0.000	0.000	0.000	0.000	0.000
42	A	141	THR	0	-0.014	-0.003	55.545	0.001	0.001	0.000	0.000	0.000	0.000
43	A	142	ILE	0	0.060	0.030	59.173	0.000	0.000	0.000	0.000	0.000	0.000
44	A	143	MET	0	-0.103	-0.046	52.751	0.000	0.000	0.000	0.000	0.000	0.000
45	A	144	THR	0	0.013	-0.003	57.980	0.001	0.001	0.000	0.000	0.000	0.000
46	A	145	GLU	-1	-0.878	-0.934	59.861	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	146	ALA	0	-0.034	-0.013	60.695	0.001	0.001	0.000	0.000	0.000	0.000
48	A	147	GLY	0	0.019	0.007	62.081	0.000	0.000	0.000	0.000	0.000	0.000
49	A	148	ILE	0	-0.087	-0.048	55.590	0.000	0.000	0.000	0.000	0.000	0.000
50	A	149	ARG	1	0.862	0.914	55.509	0.017	0.017	0.000	0.000	0.000	0.000
51	A	150	LEU	0	0.033	0.010	52.633	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	151	GLU	-1	-0.783	-0.882	50.857	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	152	LYS	1	0.803	0.902	50.437	0.020	0.020	0.000	0.000	0.000	0.000
54	A	153	LEU	0	-0.014	0.007	48.961	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	154	PRO	0	0.005	0.016	44.914	0.000	0.000	0.000	0.000	0.000	0.000
56	A	155	VAL	0	0.037	0.026	43.126	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	156	VAL	0	-0.055	-0.042	37.539	0.001	0.001	0.000	0.000	0.000	0.000
58	A	157	ARG	1	0.910	0.954	38.085	0.020	0.020	0.000	0.000	0.000	0.000
59	A	158	ALA	0	0.008	-0.005	34.997	0.002	0.002	0.000	0.000	0.000	0.000
60	A	159	GLN	0	0.047	0.039	34.463	0.005	0.005	0.000	0.000	0.000	0.000
61	A	160	THR	0	-0.002	0.001	30.086	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	161	ASP	-1	-0.774	-0.869	30.183	0.005	0.005	0.000	0.000	0.000	0.000
63	A	162	THR	0	0.027	0.008	25.022	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	163	LYS	1	0.892	0.931	25.528	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	164	SER	0	0.003	-0.019	26.157	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	165	PHE	0	-0.084	-0.046	22.766	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	166	HIS	0	0.003	-0.032	20.566	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	167	GLU	-1	-0.896	-0.917	21.845	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	168	ALA	0	-0.017	-0.005	23.109	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	169	ILE	0	-0.024	-0.011	17.801	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	170	ARG	1	0.947	0.977	18.669	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	171	ASP	-1	-0.890	-0.941	19.711	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	172	LYS	1	0.797	0.889	21.219	0.090	0.090	0.000	0.000	0.000	0.000
74	A	173	ILE	0	-0.009	0.003	16.505	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	174	ASP	-1	-0.691	-0.815	14.197	-0.154	-0.154	0.000	0.000	0.000	0.000
76	A	175	LYS	1	0.778	0.882	14.948	0.325	0.325	0.000	0.000	0.000	0.000
77	A	176	ASN	0	0.069	0.026	12.557	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	177	GLU	-1	-0.720	-0.809	12.479	-0.673	-0.673	0.000	0.000	0.000	0.000
79	A	178	ASN	0	-0.029	-0.014	14.799	0.024	0.024	0.000	0.000	0.000	0.000
80	A	179	GLN	0	0.040	0.018	18.127	-0.042	-0.042	0.000	0.000	0.000	0.000
81	A	180	GLN	0	-0.055	-0.056	19.579	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	181	SER	0	0.068	0.044	21.581	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	182	PRO	0	0.031	0.004	22.773	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	183	GLY	0	0.045	0.035	24.081	0.016	0.016	0.000	0.000	0.000	0.000
85	A	184	LEU	0	-0.030	0.008	24.302	0.008	0.008	0.000	0.000	0.000	0.000
86	A	185	HIS	0	0.024	-0.013	21.703	0.008	0.008	0.000	0.000	0.000	0.000
87	A	186	ASP	-1	-0.857	-0.922	25.324	-0.224	-0.224	0.000	0.000	0.000	0.000
88	A	187	LYS	1	0.884	0.928	27.717	0.143	0.143	0.000	0.000	0.000	0.000
89	A	188	LEU	0	-0.020	-0.012	26.606	0.010	0.010	0.000	0.000	0.000	0.000
90	A	189	LEU	0	-0.024	-0.015	27.482	0.008	0.008	0.000	0.000	0.000	0.000
91	A	190	GLU	-1	-0.813	-0.904	30.078	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	191	ILE	0	-0.009	0.017	32.670	0.011	0.011	0.000	0.000	0.000	0.000
93	A	192	PHE	0	0.040	0.023	31.803	0.006	0.006	0.000	0.000	0.000	0.000
94	A	193	HIS	0	0.001	-0.010	31.871	0.012	0.012	0.000	0.000	0.000	0.000
95	A	194	THR	0	-0.086	-0.042	36.073	0.008	0.008	0.000	0.000	0.000	0.000
96	A	195	ILE	0	-0.070	-0.044	34.631	0.006	0.006	0.000	0.000	0.000	0.000
97	A	196	ALA	0	-0.015	0.015	35.819	0.002	0.002	0.000	0.000	0.000	0.000
98	A	197	GLN	0	0.089	0.045	37.660	0.001	0.001	0.000	0.000	0.000	0.000
99	A	198	PRO	0	0.027	0.008	39.920	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	199	SER	0	-0.011	-0.008	41.680	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	200	LEU	0	0.009	0.008	39.290	0.001	0.001	0.000	0.000	0.000	0.000
102	A	201	ARG	1	0.907	0.982	35.174	0.122	0.122	0.000	0.000	0.000	0.000
103	A	202	HIS	0	-0.061	-0.030	32.819	0.009	0.009	0.000	0.000	0.000	0.000
104	A	203	THR	0	0.006	-0.012	36.298	0.005	0.005	0.000	0.000	0.000	0.000
105	A	204	TYR	0	0.017	0.003	34.383	0.003	0.003	0.000	0.000	0.000	0.000
106	A	205	SER	0	0.030	0.002	34.344	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	206	ASP	-1	-0.860	-0.920	32.776	-0.117	-0.117	0.000	0.000	0.000	0.000
108	A	207	VAL	0	-0.031	0.006	34.472	0.006	0.006	0.000	0.000	0.000	0.000
109	A	208	THR	0	0.004	-0.027	36.574	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	209	TRP	0	-0.014	-0.038	31.795	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	210	GLU	-1	-0.788	-0.867	38.035	-0.070	-0.070	0.000	0.000	0.000	0.000
112	A	211	GLN	0	0.017	0.021	39.131	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	212	LEU	0	-0.040	-0.025	32.707	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	213	GLU	-1	-0.833	-0.934	36.974	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	214	ALA	0	-0.025	0.006	38.710	0.002	0.002	0.000	0.000	0.000	0.000
116	A	215	GLY	0	0.025	0.020	38.393	0.001	0.001	0.000	0.000	0.000	0.000
117	A	216	VAL	0	-0.050	-0.023	33.005	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	217	ASN	0	0.034	0.016	34.611	0.009	0.009	0.000	0.000	0.000	0.000
119	A	218	ARG	1	0.879	0.884	34.661	0.057	0.057	0.000	0.000	0.000	0.000
120	A	219	LYS	1	0.859	0.938	35.805	0.053	0.053	0.000	0.000	0.000	0.000
121	A	220	GLY	0	-0.043	-0.016	31.856	0.000	0.000	0.000	0.000	0.000	0.000
122	A	221	ALA	0	0.039	0.019	28.755	0.000	0.000	0.000	0.000	0.000	0.000
123	A	222	ALA	0	0.106	0.064	27.335	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	223	GLY	0	-0.013	-0.011	23.056	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	224	PHE	0	0.040	0.008	20.021	0.006	0.006	0.000	0.000	0.000	0.000
126	A	225	LEU	0	0.001	0.009	16.825	0.016	0.016	0.000	0.000	0.000	0.000
127	A	226	GLU	-1	-0.828	-0.876	21.472	-0.116	-0.116	0.000	0.000	0.000	0.000
128	A	227	LYS	1	0.857	0.911	22.517	0.095	0.095	0.000	0.000	0.000	0.000
129	A	228	LYS	1	0.855	0.929	27.861	0.064	0.064	0.000	0.000	0.000	0.000
130	A	229	ASN	0	-0.035	-0.033	29.015	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	230	VAL	0	-0.002	-0.015	30.474	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	231	GLY	0	0.020	0.013	32.154	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	232	GLU	-1	-0.762	-0.872	33.324	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	233	VAL	0	-0.034	-0.008	29.104	0.000	0.000	0.000	0.000	0.000	0.000
135	A	234	LEU	0	-0.037	-0.026	32.297	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	235	ASP	-1	-0.790	-0.851	35.137	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	236	SER	0	-0.037	-0.015	34.639	0.004	0.004	0.000	0.000	0.000	0.000
138	A	237	GLU	-1	-0.840	-0.920	28.977	-0.075	-0.075	0.000	0.000	0.000	0.000
139	A	238	LYS	1	0.833	0.912	30.863	0.064	0.064	0.000	0.000	0.000	0.000
140	A	239	HIS	0	0.071	0.035	31.857	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	240	LEU	0	0.030	0.018	26.899	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	241	VAL	0	-0.045	-0.009	27.076	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	242	GLU	-1	-0.769	-0.875	27.811	-0.110	-0.110	0.000	0.000	0.000	0.000
144	A	243	GLN	0	-0.074	-0.014	24.341	0.006	0.006	0.000	0.000	0.000	0.000
145	A	244	LEU	0	0.030	0.009	21.756	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	245	ILE	0	-0.029	-0.007	24.204	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	246	ARG	1	0.852	0.892	26.526	0.100	0.100	0.000	0.000	0.000	0.000
148	A	247	ASP	-1	-0.835	-0.915	21.966	-0.168	-0.168	0.000	0.000	0.000	0.000
149	A	248	LEU	0	-0.024	-0.014	19.904	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	249	LYS	1	0.756	0.873	22.726	0.126	0.126	0.000	0.000	0.000	0.000
151	A	250	THR	0	-0.040	-0.018	24.571	0.000	0.000	0.000	0.000	0.000	0.000
152	A	251	GLY	0	-0.003	-0.001	21.203	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	252	ARG	1	0.865	0.942	18.781	0.131	0.131	0.000	0.000	0.000	0.000
154	A	253	LYS	1	0.902	0.960	13.774	0.475	0.475	0.000	0.000	0.000	0.000
155	A	254	ILE	0	0.022	0.005	15.828	0.042	0.042	0.000	0.000	0.000	0.000
156	A	255	ARG	1	0.934	0.969	14.287	0.086	0.086	0.000	0.000	0.000	0.000
157	A	256	TYR	0	-0.051	-0.053	14.852	0.054	0.054	0.000	0.000	0.000	0.000
158	A	257	TYR	0	-0.026	-0.023	14.156	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	258	GLU	-1	-0.754	-0.846	16.095	-0.298	-0.298	0.000	0.000	0.000	0.000
160	A	259	THR	0	0.018	0.016	18.196	0.013	0.013	0.000	0.000	0.000	0.000
161	A	260	ALA	0	0.004	0.002	19.956	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	261	ILE	0	0.006	-0.002	21.805	0.019	0.019	0.000	0.000	0.000	0.000
163	A	262	PRO	0	0.073	0.025	25.412	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	263	LYS	1	0.913	0.959	27.896	0.052	0.052	0.000	0.000	0.000	0.000
165	A	264	ASN	0	0.031	0.030	30.447	0.000	0.000	0.000	0.000	0.000	0.000
166	A	284	PRO	0	0.039	-0.002	28.344	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	285	ARG	1	0.810	0.895	26.243	0.133	0.133	0.000	0.000	0.000	0.000
168	A	286	VAL	0	0.035	0.022	21.353	0.007	0.007	0.000	0.000	0.000	0.000
169	A	287	ILE	0	-0.069	-0.018	24.788	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	288	GLN	0	0.068	0.040	18.899	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	289	TYR	0	-0.034	-0.033	22.539	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	290	PRO	0	0.052	0.051	20.206	0.006	0.006	0.000	0.000	0.000	0.000
173	A	291	GLU	-1	-0.765	-0.880	20.966	-0.104	-0.104	0.000	0.000	0.000	0.000
174	A	292	ALA	0	0.008	-0.007	23.287	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	293	LYS	1	0.862	0.927	24.419	0.108	0.108	0.000	0.000	0.000	0.000
176	A	294	THR	0	0.018	0.011	20.721	0.001	0.001	0.000	0.000	0.000	0.000
177	A	295	ARG	1	0.777	0.873	23.886	0.126	0.126	0.000	0.000	0.000	0.000
178	A	296	LEU	0	0.012	0.020	26.452	0.000	0.000	0.000	0.000	0.000	0.000
179	A	297	ALA	0	0.008	0.007	25.082	0.002	0.002	0.000	0.000	0.000	0.000
180	A	298	ILE	0	0.006	-0.007	22.444	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	299	THR	0	-0.060	-0.053	26.720	0.004	0.004	0.000	0.000	0.000	0.000
182	A	300	LYS	1	0.862	0.933	30.234	0.114	0.114	0.000	0.000	0.000	0.000
183	A	301	VAL	0	0.035	0.010	27.772	0.006	0.006	0.000	0.000	0.000	0.000
184	A	302	MET	0	-0.019	0.009	27.143	0.001	0.001	0.000	0.000	0.000	0.000
185	A	303	TYR	0	0.001	0.006	30.469	0.000	0.000	0.000	0.000	0.000	0.000
186	A	304	ASN	0	0.017	-0.004	33.658	0.007	0.007	0.000	0.000	0.000	0.000
187	A	305	TRP	0	0.050	0.025	28.812	0.008	0.008	0.000	0.000	0.000	0.000
188	A	306	VAL	0	-0.033	-0.027	29.555	0.001	0.001	0.000	0.000	0.000	0.000
189	A	307	LYS	1	0.797	0.901	32.275	0.114	0.114	0.000	0.000	0.000	0.000
190	A	308	GLN	0	-0.027	-0.021	33.712	0.011	0.011	0.000	0.000	0.000	0.000
191	A	309	GLN	0	0.031	0.024	37.037	0.004	0.004	0.000	0.000	0.000	0.000
192	A	310	PRO	0	-0.038	0.000	38.884	0.006	0.006	0.000	0.000	0.000	0.000
193	A	311	VAL	0	-0.002	-0.014	39.002	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	312	VAL	0	-0.033	-0.003	35.593	0.003	0.003	0.000	0.000	0.000	0.000
195	A	313	ILE	0	-0.018	0.002	32.660	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	314	PRO	0	0.011	-0.004	36.310	0.006	0.006	0.000	0.000	0.000	0.000
197	A	315	GLY	0	0.030	0.023	38.222	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	316	TYR	0	-0.015	-0.015	35.180	0.003	0.003	0.000	0.000	0.000	0.000
199	A	317	GLU	-1	-0.728	-0.822	38.155	-0.075	-0.075	0.000	0.000	0.000	0.000
200	A	318	GLY	0	0.065	0.025	38.049	0.005	0.005	0.000	0.000	0.000	0.000
201	A	319	LYS	1	0.790	0.891	36.829	0.100	0.100	0.000	0.000	0.000	0.000
202	A	320	THR	0	-0.051	-0.034	41.733	0.003	0.003	0.000	0.000	0.000	0.000
203	A	321	PRO	0	-0.001	0.001	44.821	0.000	0.000	0.000	0.000	0.000	0.000
204	A	322	LEU	0	0.040	0.017	44.758	0.001	0.001	0.000	0.000	0.000	0.000
205	A	323	PHE	0	0.038	0.015	47.163	0.000	0.000	0.000	0.000	0.000	0.000
206	A	324	ASN	0	0.010	-0.007	49.406	0.003	0.003	0.000	0.000	0.000	0.000
207	A	325	ILE	0	-0.002	0.011	43.555	0.000	0.000	0.000	0.000	0.000	0.000
208	A	326	PHE	0	0.041	0.010	45.575	0.000	0.000	0.000	0.000	0.000	0.000
209	A	327	ASN	0	0.010	-0.001	49.582	0.003	0.003	0.000	0.000	0.000	0.000
210	A	328	LYS	1	0.808	0.905	44.336	0.077	0.077	0.000	0.000	0.000	0.000
211	A	329	VAL	0	0.023	0.002	45.904	0.000	0.000	0.000	0.000	0.000	0.000
212	A	330	ARG	1	0.779	0.864	48.730	0.045	0.045	0.000	0.000	0.000	0.000
213	A	331	LYS	1	0.949	0.968	52.279	0.051	0.051	0.000	0.000	0.000	0.000
214	A	332	GLU	-1	-0.791	-0.856	46.437	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	333	TRP	0	0.028	-0.001	48.404	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	334	ASP	-1	-0.784	-0.869	51.289	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	335	LEU	0	-0.079	-0.032	52.011	0.001	0.001	0.000	0.000	0.000	0.000
218	A	336	PHE	0	-0.065	-0.015	47.344	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	337	ASN	0	-0.039	-0.042	53.237	0.003	0.003	0.000	0.000	0.000	0.000
220	A	338	GLU	-1	-0.832	-0.899	53.818	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	339	PRO	0	-0.025	-0.007	51.025	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	340	VAL	0	-0.042	0.002	46.326	0.002	0.002	0.000	0.000	0.000	0.000
223	A	341	ALA	0	-0.004	-0.012	44.530	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	342	VAL	0	-0.010	0.007	39.545	0.003	0.003	0.000	0.000	0.000	0.000
225	A	343	SER	0	-0.037	-0.024	37.846	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	344	PHE	0	0.004	-0.002	33.859	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	345	ASP	-1	-0.783	-0.893	33.766	-0.076	-0.076	0.000	0.000	0.000	0.000
228	A	346	THR	0	0.041	0.028	27.371	0.001	0.001	0.000	0.000	0.000	0.000
229	A	347	LYS	1	0.871	0.944	26.543	0.109	0.109	0.000	0.000	0.000	0.000
230	A	348	ASN	0	0.000	0.002	24.791	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	349	TRP	0	0.101	0.067	24.406	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	350	ASP	-1	-0.776	-0.887	23.042	-0.193	-0.193	0.000	0.000	0.000	0.000
233	A	351	THR	0	-0.030	-0.027	20.091	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	352	GLN	0	0.034	0.029	19.442	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	353	VAL	0	-0.077	-0.018	20.743	0.000	0.000	0.000	0.000	0.000	0.000
236	A	354	THR	0	0.064	0.021	16.212	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	355	SER	0	-0.031	-0.082	13.540	0.028	0.028	0.000	0.000	0.000	0.000
238	A	356	ARG	1	0.773	0.879	16.379	0.339	0.339	0.000	0.000	0.000	0.000
239	A	357	ASP	-1	-0.709	-0.823	18.848	-0.264	-0.264	0.000	0.000	0.000	0.000
240	A	358	LEU	0	-0.032	-0.012	17.137	0.025	0.025	0.000	0.000	0.000	0.000
241	A	359	ARG	1	0.903	0.936	14.522	0.638	0.638	0.000	0.000	0.000	0.000
242	A	360	LEU	0	0.035	0.036	20.874	0.023	0.023	0.000	0.000	0.000	0.000
243	A	361	ILE	0	-0.003	-0.007	24.009	0.024	0.024	0.000	0.000	0.000	0.000
244	A	362	GLY	0	0.039	0.024	23.625	0.018	0.018	0.000	0.000	0.000	0.000
245	A	363	GLU	-1	-0.818	-0.915	23.708	-0.265	-0.265	0.000	0.000	0.000	0.000
246	A	364	ILE	0	-0.032	-0.001	26.669	0.020	0.020	0.000	0.000	0.000	0.000
247	A	365	GLN	0	-0.033	-0.026	25.889	0.008	0.008	0.000	0.000	0.000	0.000
248	A	366	LYS	1	0.794	0.878	23.903	0.297	0.297	0.000	0.000	0.000	0.000
249	A	367	TYR	0	-0.010	-0.003	29.595	0.012	0.012	0.000	0.000	0.000	0.000
250	A	368	TYR	0	0.023	-0.008	32.574	0.009	0.009	0.000	0.000	0.000	0.000
251	A	369	TYR	0	-0.040	-0.042	30.897	0.009	0.009	0.000	0.000	0.000	0.000
252	A	370	ARG	1	0.853	0.941	33.022	0.105	0.105	0.000	0.000	0.000	0.000
253	A	371	LYS	1	0.975	0.969	31.708	0.113	0.113	0.000	0.000	0.000	0.000
254	A	372	GLU	-1	-0.827	-0.889	30.240	-0.136	-0.136	0.000	0.000	0.000	0.000
255	A	373	TRP	0	0.030	-0.009	28.606	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	374	HIS	0	-0.021	-0.010	27.109	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	375	LYS	1	0.920	0.958	21.068	0.288	0.288	0.000	0.000	0.000	0.000
258	A	376	PHE	0	0.051	0.027	22.468	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	377	ILE	0	-0.001	0.007	22.475	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	378	ASP	-1	-0.799	-0.870	20.661	-0.337	-0.337	0.000	0.000	0.000	0.000
261	A	379	THR	0	-0.071	-0.036	17.930	-0.071	-0.071	0.000	0.000	0.000	0.000
262	A	380	ILE	0	0.014	0.001	17.596	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	381	THR	0	0.011	-0.015	18.349	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	382	ASP	-1	-0.840	-0.895	13.802	-0.855	-0.855	0.000	0.000	0.000	0.000
265	A	383	HIS	0	0.029	0.026	12.910	-0.076	-0.076	0.000	0.000	0.000	0.000
266	A	384	MET	0	-0.060	-0.027	14.205	-0.039	-0.039	0.000	0.000	0.000	0.000
267	A	385	VAL	0	0.000	0.016	11.586	0.013	0.013	0.000	0.000	0.000	0.000
268	A	386	GLU	-1	-0.822	-0.912	7.217	-2.708	-2.708	0.000	0.000	0.000	0.000
269	A	387	VAL	0	-0.005	0.017	11.471	0.036	0.036	0.000	0.000	0.000	0.000
270	A	388	PRO	0	0.011	0.002	10.255	0.032	0.032	0.000	0.000	0.000	0.000
271	A	389	VAL	0	-0.057	-0.017	12.434	0.044	0.044	0.000	0.000	0.000	0.000
272	A	390	ILE	0	-0.007	0.005	15.128	0.024	0.024	0.000	0.000	0.000	0.000
273	A	391	THR	0	-0.033	-0.044	17.612	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	392	ALA	0	0.023	0.000	20.515	0.008	0.008	0.000	0.000	0.000	0.000
275	A	393	ASP	-1	-0.768	-0.832	22.325	0.003	0.003	0.000	0.000	0.000	0.000
276	A	394	GLY	0	0.055	0.024	19.870	0.017	0.017	0.000	0.000	0.000	0.000
277	A	395	GLU	-1	-0.745	-0.859	16.473	0.105	0.105	0.000	0.000	0.000	0.000
278	A	396	VAL	0	-0.010	-0.006	11.975	-0.047	-0.047	0.000	0.000	0.000	0.000
279	A	397	TYR	0	0.018	-0.010	11.863	0.065	0.065	0.000	0.000	0.000	0.000
280	A	398	ILE	0	-0.024	-0.014	7.456	-0.023	-0.023	0.000	0.000	0.000	0.000
281	A	399	ARG	1	0.782	0.887	10.445	0.326	0.326	0.000	0.000	0.000	0.000
282	A	400	ASN	0	-0.027	-0.029	9.653	-0.120	-0.120	0.000	0.000	0.000	0.000
283	A	401	GLY	0	0.031	0.022	11.804	0.092	0.092	0.000	0.000	0.000	0.000
284	A	402	GLN	0	-0.003	-0.011	14.848	0.107	0.107	0.000	0.000	0.000	0.000
285	A	403	ARG	1	0.719	0.856	17.706	0.230	0.230	0.000	0.000	0.000	0.000
286	A	404	GLY	0	0.027	0.019	20.780	0.008	0.008	0.000	0.000	0.000	0.000
287	A	405	SER	0	0.003	-0.017	21.682	0.007	0.007	0.000	0.000	0.000	0.000
288	A	406	GLY	0	-0.014	-0.001	24.630	0.015	0.015	0.000	0.000	0.000	0.000
289	A	407	GLN	0	0.018	-0.006	19.452	0.016	0.016	0.000	0.000	0.000	0.000
290	A	408	PRO	0	-0.002	0.008	24.528	0.007	0.007	0.000	0.000	0.000	0.000
291	A	409	ASP	-1	-0.720	-0.862	25.397	-0.221	-0.221	0.000	0.000	0.000	0.000
292	A	410	THR	0	-0.007	-0.009	26.240	0.000	0.000	0.000	0.000	0.000	0.000
293	A	411	SER	0	0.003	-0.008	27.392	0.007	0.007	0.000	0.000	0.000	0.000
294	A	412	ALA	0	-0.004	0.034	30.130	0.009	0.009	0.000	0.000	0.000	0.000
295	A	413	GLY	0	0.064	0.021	26.799	0.003	0.003	0.000	0.000	0.000	0.000
296	A	414	ASN	0	0.003	0.003	25.832	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	415	SER	0	0.016	0.001	28.042	0.007	0.007	0.000	0.000	0.000	0.000
298	A	416	MET	0	0.000	0.014	29.745	0.008	0.008	0.000	0.000	0.000	0.000
299	A	417	LEU	0	0.026	0.021	24.016	0.004	0.004	0.000	0.000	0.000	0.000
300	A	418	ASN	0	-0.034	-0.011	28.399	0.002	0.002	0.000	0.000	0.000	0.000
301	A	419	VAL	0	0.024	0.011	30.721	0.006	0.006	0.000	0.000	0.000	0.000
302	A	420	LEU	0	-0.010	-0.002	29.503	0.006	0.006	0.000	0.000	0.000	0.000
303	A	421	THR	0	-0.003	-0.026	28.143	0.000	0.000	0.000	0.000	0.000	0.000
304	A	422	MET	0	-0.015	0.008	30.536	0.009	0.009	0.000	0.000	0.000	0.000
305	A	423	MET	0	-0.042	-0.013	33.956	0.006	0.006	0.000	0.000	0.000	0.000
306	A	424	TYR	0	-0.019	-0.032	29.940	0.002	0.002	0.000	0.000	0.000	0.000
307	A	425	ALA	0	0.031	0.020	32.543	0.006	0.006	0.000	0.000	0.000	0.000
308	A	426	PHE	0	0.020	0.009	34.268	0.007	0.007	0.000	0.000	0.000	0.000
309	A	427	CYS	0	-0.046	-0.005	37.269	0.007	0.007	0.000	0.000	0.000	0.000
310	A	428	GLU	-1	-0.703	-0.798	33.082	-0.113	-0.113	0.000	0.000	0.000	0.000
311	A	429	SER	0	-0.005	0.000	36.724	0.005	0.005	0.000	0.000	0.000	0.000
312	A	430	THR	0	-0.029	-0.044	38.457	0.006	0.006	0.000	0.000	0.000	0.000
313	A	431	GLY	0	0.005	0.017	40.728	0.005	0.005	0.000	0.000	0.000	0.000
314	A	432	VAL	0	-0.011	0.000	42.168	0.002	0.002	0.000	0.000	0.000	0.000
315	A	433	PRO	0	0.046	0.006	40.919	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	434	TYR	0	-0.025	-0.049	34.094	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	435	LYS	1	0.733	0.848	35.721	0.114	0.114	0.000	0.000	0.000	0.000
318	A	436	SER	0	0.043	0.010	40.616	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	437	PHE	0	0.022	0.027	38.942	0.004	0.004	0.000	0.000	0.000	0.000
320	A	438	ASN	0	-0.028	-0.022	43.942	0.005	0.005	0.000	0.000	0.000	0.000
321	A	438	ASN	0	0.030	0.003	44.070	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	439	ARG	1	0.964	0.988	46.643	0.060	0.060	0.000	0.000	0.000	0.000
323	A	440	VAL	0	0.069	0.065	45.435	0.002	0.002	0.000	0.000	0.000	0.000
324	A	441	ALA	0	-0.004	0.004	42.784	0.000	0.000	0.000	0.000	0.000	0.000
325	A	442	ARG	1	0.763	0.858	43.787	0.072	0.072	0.000	0.000	0.000	0.000
326	A	443	ILE	0	0.030	0.016	37.366	0.001	0.001	0.000	0.000	0.000	0.000
327	A	444	HIS	1	0.759	0.865	40.005	0.079	0.079	0.000	0.000	0.000	0.000
328	A	445	VAL	0	0.004	0.010	34.582	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	446	CYS	0	-0.059	-0.039	35.766	0.002	0.002	0.000	0.000	0.000	0.000
330	A	447	GLY	0	0.018	0.025	31.280	0.001	0.001	0.000	0.000	0.000	0.000
331	A	448	ASP	-1	-0.867	-0.954	29.577	-0.130	-0.130	0.000	0.000	0.000	0.000
332	A	449	ASP	-1	-0.844	-0.912	31.603	-0.080	-0.080	0.000	0.000	0.000	0.000
333	A	450	GLY	0	0.061	-0.006	35.248	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	451	PHE	0	-0.038	-0.003	37.432	0.003	0.003	0.000	0.000	0.000	0.000
335	A	452	LEU	0	0.004	0.014	39.138	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	453	ILE	0	-0.036	-0.018	41.372	0.003	0.003	0.000	0.000	0.000	0.000
337	A	454	THR	0	-0.021	-0.031	44.401	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	455	GLU	-1	-0.688	-0.817	46.812	-0.048	-0.048	0.000	0.000	0.000	0.000
339	A	456	LYS	1	0.847	0.898	48.222	0.039	0.039	0.000	0.000	0.000	0.000
340	A	457	GLY	0	0.013	0.008	48.142	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	458	LEU	0	0.002	0.001	45.060	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	459	GLY	0	0.033	0.003	43.851	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	460	LEU	0	0.027	0.002	43.308	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	461	LYS	1	0.852	0.950	42.587	0.063	0.063	0.000	0.000	0.000	0.000
345	A	462	PHE	0	0.023	-0.006	36.018	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	463	ALA	0	-0.017	-0.009	39.018	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	464	ASN	0	-0.044	-0.026	39.829	0.003	0.003	0.000	0.000	0.000	0.000
348	A	465	ASN	0	0.020	0.008	37.891	0.002	0.002	0.000	0.000	0.000	0.000
349	A	466	GLY	0	0.032	0.022	35.470	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	467	MET	0	-0.028	-0.022	33.007	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	468	GLN	0	-0.001	0.004	31.263	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	469	ILE	0	0.041	0.023	30.074	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	470	LEU	0	-0.005	-0.017	29.451	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	471	HIS	0	-0.031	-0.014	25.309	-0.017	-0.017	0.000	0.000	0.000	0.000
355	A	472	GLU	-1	-0.860	-0.915	25.394	-0.129	-0.129	0.000	0.000	0.000	0.000
356	A	473	ALA	0	-0.007	-0.004	25.147	-0.018	-0.018	0.000	0.000	0.000	0.000
357	A	474	GLY	0	0.002	0.005	22.582	-0.021	-0.021	0.000	0.000	0.000	0.000
358	A	475	LYS	1	0.732	0.845	22.428	0.232	0.232	0.000	0.000	0.000	0.000
359	A	476	PRO	0	0.055	0.028	24.435	0.016	0.016	0.000	0.000	0.000	0.000
360	A	477	GLN	0	0.046	0.018	27.423	0.004	0.004	0.000	0.000	0.000	0.000
361	A	478	LYS	1	0.781	0.876	30.400	0.084	0.084	0.000	0.000	0.000	0.000
362	A	479	ILE	0	0.065	0.033	30.301	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	480	THR	0	-0.053	-0.031	33.996	0.002	0.002	0.000	0.000	0.000	0.000
364	A	481	GLU	-1	-0.856	-0.918	37.737	-0.039	-0.039	0.000	0.000	0.000	0.000
365	A	482	GLY	0	-0.039	-0.032	40.422	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	483	GLU	-1	-0.982	-0.986	33.501	-0.068	-0.068	0.000	0.000	0.000	0.000
367	A	484	ARG	1	0.917	0.959	37.223	0.046	0.046	0.000	0.000	0.000	0.000
368	A	485	MET	0	-0.073	-0.023	35.241	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	486	LYS	1	0.869	0.921	38.515	0.070	0.070	0.000	0.000	0.000	0.000
370	A	487	VAL	0	0.010	-0.007	41.179	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	488	ALA	0	-0.033	-0.004	44.337	0.003	0.003	0.000	0.000	0.000	0.000
372	A	489	TYR	0	0.077	0.011	47.075	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	490	ARG	1	0.828	0.882	50.570	0.040	0.040	0.000	0.000	0.000	0.000
374	A	491	PHE	0	0.027	0.027	49.657	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	492	GLU	-1	-0.802	-0.915	50.117	-0.044	-0.044	0.000	0.000	0.000	0.000
376	A	493	ASP	-1	-0.823	-0.864	48.664	-0.041	-0.041	0.000	0.000	0.000	0.000
377	A	494	ILE	0	-0.030	0.007	44.591	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	495	GLU	-1	-0.861	-0.899	41.815	-0.059	-0.059	0.000	0.000	0.000	0.000
379	A	496	PHE	0	-0.011	-0.019	38.543	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	497	CYS	0	-0.001	0.003	39.046	0.002	0.002	0.000	0.000	0.000	0.000
381	A	498	SER	0	-0.073	-0.034	38.783	0.003	0.003	0.000	0.000	0.000	0.000
382	A	499	HIS	0	-0.032	-0.016	41.157	0.007	0.007	0.000	0.000	0.000	0.000
383	A	500	THR	0	0.010	0.001	44.543	0.000	0.000	0.000	0.000	0.000	0.000
384	A	501	PRO	0	0.014	0.026	47.314	0.002	0.002	0.000	0.000	0.000	0.000
385	A	502	VAL	0	0.014	0.014	50.585	0.002	0.002	0.000	0.000	0.000	0.000
386	A	503	PRO	0	0.010	0.008	53.867	0.000	0.000	0.000	0.000	0.000	0.000
387	A	504	VAL	0	-0.011	-0.007	57.108	0.001	0.001	0.000	0.000	0.000	0.000
388	A	505	ARG	1	0.847	0.914	59.702	0.032	0.032	0.000	0.000	0.000	0.000
389	A	506	TRP	0	0.062	0.020	59.188	0.001	0.001	0.000	0.000	0.000	0.000
390	A	507	SER	0	0.042	0.005	65.424	0.001	0.001	0.000	0.000	0.000	0.000
391	A	508	ASP	-1	-0.748	-0.830	67.197	-0.031	-0.031	0.000	0.000	0.000	0.000
392	A	509	ASN	0	0.028	0.020	68.076	0.000	0.000	0.000	0.000	0.000	0.000
393	A	510	THR	0	-0.001	-0.004	64.046	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	511	SER	0	0.000	-0.020	60.766	0.001	0.001	0.000	0.000	0.000	0.000
395	A	512	SER	0	-0.020	0.010	57.346	0.000	0.000	0.000	0.000	0.000	0.000
396	A	513	TYR	0	-0.027	-0.042	53.108	0.001	0.001	0.000	0.000	0.000	0.000
397	A	514	MET	0	-0.006	0.012	52.726	0.000	0.000	0.000	0.000	0.000	0.000
398	A	515	ALA	0	0.028	0.014	47.818	0.000	0.000	0.000	0.000	0.000	0.000
399	A	516	GLY	0	0.042	0.023	49.696	0.002	0.002	0.000	0.000	0.000	0.000
400	A	517	ARG	1	0.918	0.944	41.452	0.054	0.054	0.000	0.000	0.000	0.000
401	A	518	ASP	-1	-0.744	-0.845	47.316	-0.035	-0.035	0.000	0.000	0.000	0.000
402	A	519	THR	0	0.020	-0.014	49.125	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	520	ALA	0	0.048	0.043	49.419	0.000	0.000	0.000	0.000	0.000	0.000
404	A	521	VAL	0	-0.033	-0.028	44.042	0.000	0.000	0.000	0.000	0.000	0.000
405	A	522	ILE	0	-0.056	-0.017	47.112	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	523	LEU	0	0.041	0.008	49.202	0.000	0.000	0.000	0.000	0.000	0.000
407	A	524	SER	0	-0.014	-0.021	45.545	0.000	0.000	0.000	0.000	0.000	0.000
408	A	525	LYS	1	0.915	0.952	40.255	0.054	0.054	0.000	0.000	0.000	0.000
409	A	526	MET	0	-0.024	0.013	46.483	0.000	0.000	0.000	0.000	0.000	0.000
410	A	527	ALA	0	0.042	0.024	49.908	0.001	0.001	0.000	0.000	0.000	0.000
411	A	528	THR	0	-0.034	-0.023	44.639	0.002	0.002	0.000	0.000	0.000	0.000
412	A	529	ARG	1	0.824	0.927	44.591	0.045	0.045	0.000	0.000	0.000	0.000
413	A	530	LEU	0	0.032	0.005	39.186	0.001	0.001	0.000	0.000	0.000	0.000
414	A	531	ASP	-1	-0.796	-0.899	42.355	-0.052	-0.052	0.000	0.000	0.000	0.000
415	A	532	SER	0	-0.036	-0.014	43.358	0.000	0.000	0.000	0.000	0.000	0.000
416	A	533	SER	0	-0.019	-0.004	39.749	0.001	0.001	0.000	0.000	0.000	0.000
417	A	534	GLY	0	-0.008	-0.003	41.041	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	535	GLU	-1	-0.745	-0.879	43.557	-0.038	-0.038	0.000	0.000	0.000	0.000
419	A	536	ARG	1	0.900	0.976	46.948	0.027	0.027	0.000	0.000	0.000	0.000
420	A	537	GLY	0	0.012	-0.006	49.466	0.001	0.001	0.000	0.000	0.000	0.000
421	A	538	THR	0	0.001	0.000	51.146	0.002	0.002	0.000	0.000	0.000	0.000
422	A	539	ILE	0	0.076	0.026	54.038	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	540	ALA	0	0.066	0.038	54.710	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	541	TYR	0	-0.031	-0.017	46.021	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	542	GLU	-1	-0.779	-0.903	52.261	-0.030	-0.030	0.000	0.000	0.000	0.000
426	A	543	LYS	1	0.851	0.934	53.892	0.028	0.028	0.000	0.000	0.000	0.000
427	A	544	ALA	0	0.018	0.018	51.690	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	545	VAL	0	-0.056	-0.025	48.972	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	546	ALA	0	0.023	0.009	51.449	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	547	PHE	0	0.009	0.003	53.586	0.000	0.000	0.000	0.000	0.000	0.000
431	A	548	SER	0	-0.013	-0.011	49.384	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	549	PHE	0	-0.020	-0.022	47.458	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	550	LEU	0	-0.029	-0.002	52.116	0.000	0.000	0.000	0.000	0.000	0.000
434	A	551	LEU	0	-0.002	-0.009	52.635	0.000	0.000	0.000	0.000	0.000	0.000
435	A	552	MET	0	-0.079	-0.022	46.265	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	553	TYR	0	-0.035	-0.041	46.672	0.000	0.000	0.000	0.000	0.000	0.000
437	A	554	SER	0	0.027	0.022	53.468	0.001	0.001	0.000	0.000	0.000	0.000
438	A	555	TRP	0	0.041	0.011	51.535	0.003	0.003	0.000	0.000	0.000	0.000
439	A	556	ASN	0	-0.001	0.003	54.127	0.003	0.003	0.000	0.000	0.000	0.000
440	A	557	PRO	0	-0.002	-0.009	57.289	0.000	0.000	0.000	0.000	0.000	0.000
441	A	558	LEU	0	0.009	0.010	57.642	0.001	0.001	0.000	0.000	0.000	0.000
442	A	559	VAL	0	0.042	0.009	53.693	0.000	0.000	0.000	0.000	0.000	0.000
443	A	560	ARG	1	0.828	0.895	56.843	0.030	0.030	0.000	0.000	0.000	0.000
444	A	561	ARG	1	0.872	0.922	59.207	0.026	0.026	0.000	0.000	0.000	0.000
445	A	562	ILE	0	0.056	0.033	56.652	0.000	0.000	0.000	0.000	0.000	0.000
446	A	563	CYS	0	-0.066	-0.026	56.152	0.000	0.000	0.000	0.000	0.000	0.000
447	A	564	LEU	0	-0.011	-0.008	58.443	0.000	0.000	0.000	0.000	0.000	0.000
448	A	565	LEU	0	0.036	0.027	62.073	0.001	0.001	0.000	0.000	0.000	0.000
449	A	566	VAL	0	-0.006	-0.006	56.816	0.000	0.000	0.000	0.000	0.000	0.000
450	A	567	LEU	0	-0.063	-0.042	57.574	0.000	0.000	0.000	0.000	0.000	0.000
451	A	568	SER	0	-0.023	-0.025	60.954	0.000	0.000	0.000	0.000	0.000	0.000
452	A	569	GLN	0	-0.037	-0.011	61.264	0.002	0.002	0.000	0.000	0.000	0.000
453	A	570	GLN	0	-0.019	-0.023	62.052	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	571	PRO	0	-0.001	0.005	62.908	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	572	GLU	-1	-0.763	-0.870	63.953	-0.025	-0.025	0.000	0.000	0.000	0.000
456	A	573	THR	0	-0.062	-0.029	58.623	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	574	THR	0	-0.004	-0.004	56.991	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	575	PRO	0	-0.055	-0.007	54.759	0.000	0.000	0.000	0.000	0.000	0.000
459	A	576	SER	0	0.015	-0.015	50.340	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	577	THR	0	0.019	-0.001	47.827	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	578	GLN	0	-0.009	0.008	46.125	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	579	THR	0	0.004	0.004	45.448	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	580	THR	0	-0.037	-0.027	44.865	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	581	TYR	0	0.018	-0.005	46.259	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	582	TYR	0	0.029	0.021	49.788	0.002	0.002	0.000	0.000	0.000	0.000
466	A	583	TYR	0	0.050	0.029	52.818	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	584	LYS	1	0.915	0.948	54.012	0.043	0.043	0.000	0.000	0.000	0.000
468	A	585	GLY	0	0.065	0.041	58.601	0.000	0.000	0.000	0.000	0.000	0.000
469	A	586	ASP	-1	-0.720	-0.843	61.990	-0.030	-0.030	0.000	0.000	0.000	0.000
470	A	587	PRO	0	0.027	0.011	60.006	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	588	ILE	0	-0.021	-0.022	60.413	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	589	GLY	0	0.013	0.003	62.778	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	590	ALA	0	-0.002	0.003	57.784	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	591	TYR	0	0.017	-0.003	57.325	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	592	LYS	1	0.853	0.933	58.983	0.032	0.032	0.000	0.000	0.000	0.000
476	A	593	ASP	-1	-0.863	-0.927	57.601	-0.044	-0.044	0.000	0.000	0.000	0.000
477	A	594	VAL	0	-0.040	-0.014	54.126	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	595	ILE	0	-0.059	-0.019	54.811	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	596	GLY	0	0.010	0.016	57.800	0.000	0.000	0.000	0.000	0.000	0.000
480	A	597	LYS	1	0.797	0.870	60.924	0.035	0.035	0.000	0.000	0.000	0.000
481	A	598	ASN	0	0.024	-0.001	62.407	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	599	LEU	0	0.042	0.015	60.925	0.000	0.000	0.000	0.000	0.000	0.000
483	A	600	CYS	0	0.026	0.030	63.671	0.000	0.000	0.000	0.000	0.000	0.000
484	A	601	GLU	-1	-0.789	-0.885	65.478	-0.031	-0.031	0.000	0.000	0.000	0.000
485	A	602	LEU	0	-0.049	-0.015	59.883	0.000	0.000	0.000	0.000	0.000	0.000
486	A	603	LYS	1	0.788	0.886	64.403	0.028	0.028	0.000	0.000	0.000	0.000
487	A	604	ARG	1	0.878	0.941	63.893	0.027	0.027	0.000	0.000	0.000	0.000
488	A	605	THR	0	0.033	0.009	57.955	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	606	GLY	0	-0.009	-0.011	58.569	0.001	0.001	0.000	0.000	0.000	0.000
490	A	607	PHE	0	-0.001	0.010	58.508	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	608	GLU	-1	-0.814	-0.908	57.565	-0.029	-0.029	0.000	0.000	0.000	0.000
492	A	609	LYS	1	0.826	0.910	49.483	0.045	0.045	0.000	0.000	0.000	0.000
493	A	610	LEU	0	-0.007	-0.010	54.697	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	611	ALA	0	0.043	0.023	56.538	0.000	0.000	0.000	0.000	0.000	0.000
495	A	612	ASN	0	-0.002	-0.016	53.181	0.000	0.000	0.000	0.000	0.000	0.000
496	A	613	LEU	0	-0.065	-0.020	49.818	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	614	ASN	0	-0.018	-0.014	52.700	0.000	0.000	0.000	0.000	0.000	0.000
498	A	615	LEU	0	0.044	0.043	53.218	0.001	0.001	0.000	0.000	0.000	0.000
499	A	616	SER	0	-0.012	-0.030	50.468	0.002	0.002	0.000	0.000	0.000	0.000
500	A	617	LEU	0	0.003	0.004	52.346	0.001	0.001	0.000	0.000	0.000	0.000
501	A	618	SER	0	-0.011	-0.003	54.865	0.001	0.001	0.000	0.000	0.000	0.000
502	A	619	THR	0	-0.021	-0.016	52.411	0.001	0.001	0.000	0.000	0.000	0.000
503	A	620	LEU	0	-0.003	0.004	48.855	0.001	0.001	0.000	0.000	0.000	0.000
504	A	621	GLY	0	0.007	0.015	52.952	0.001	0.001	0.000	0.000	0.000	0.000
505	A	622	ILE	0	-0.009	-0.009	50.846	0.000	0.000	0.000	0.000	0.000	0.000
506	A	623	TRP	0	-0.009	-0.014	55.344	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	624	SER	0	0.059	0.036	58.881	0.001	0.001	0.000	0.000	0.000	0.000
508	A	625	LYS	1	0.957	0.961	62.535	0.016	0.016	0.000	0.000	0.000	0.000
509	A	626	HIS	0	0.081	0.042	65.108	0.000	0.000	0.000	0.000	0.000	0.000
510	A	627	THR	0	0.008	0.012	60.322	0.000	0.000	0.000	0.000	0.000	0.000
511	A	628	SER	0	0.006	-0.015	63.152	0.000	0.000	0.000	0.000	0.000	0.000
512	A	629	LYS	1	0.872	0.938	64.388	0.016	0.016	0.000	0.000	0.000	0.000
513	A	630	ARG	1	0.790	0.865	65.406	0.018	0.018	0.000	0.000	0.000	0.000
514	A	631	ILE	0	0.085	0.038	61.837	0.000	0.000	0.000	0.000	0.000	0.000
515	A	632	ILE	0	-0.038	-0.016	65.280	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	633	GLN	0	0.014	0.012	67.965	0.000	0.000	0.000	0.000	0.000	0.000
517	A	634	ASP	-1	-0.774	-0.834	66.288	-0.019	-0.019	0.000	0.000	0.000	0.000
518	A	635	CYS	0	-0.060	-0.028	66.067	0.000	0.000	0.000	0.000	0.000	0.000
519	A	636	VAL	0	-0.003	-0.017	68.666	0.000	0.000	0.000	0.000	0.000	0.000
520	A	637	THR	0	-0.026	-0.020	72.155	0.001	0.001	0.000	0.000	0.000	0.000
521	A	638	ILE	0	0.045	0.024	68.279	0.000	0.000	0.000	0.000	0.000	0.000
522	A	639	GLY	0	0.004	-0.010	71.942	0.000	0.000	0.000	0.000	0.000	0.000
523	A	640	LYS	1	0.838	0.889	73.054	0.016	0.016	0.000	0.000	0.000	0.000
524	A	641	GLU	-1	-0.866	-0.894	76.114	-0.016	-0.016	0.000	0.000	0.000	0.000
525	A	642	GLU	-1	-0.855	-0.920	77.024	-0.018	-0.018	0.000	0.000	0.000	0.000
526	A	643	GLY	0	-0.002	-0.001	75.993	0.000	0.000	0.000	0.000	0.000	0.000
527	A	644	ASN	0	-0.019	-0.002	71.232	0.000	0.000	0.000	0.000	0.000	0.000
528	A	645	TRP	0	0.042	0.016	70.184	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	646	LEU	0	0.041	0.013	62.873	0.000	0.000	0.000	0.000	0.000	0.000
530	A	647	VAL	0	0.008	0.008	66.078	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	648	ASN	0	0.000	0.014	67.491	0.000	0.000	0.000	0.000	0.000	0.000
532	A	649	ALA	0	0.020	0.013	65.408	0.000	0.000	0.000	0.000	0.000	0.000
533	A	650	ASP	-1	-0.773	-0.853	64.635	-0.028	-0.028	0.000	0.000	0.000	0.000
534	A	651	ARG	1	0.968	0.968	66.465	0.027	0.027	0.000	0.000	0.000	0.000
535	A	652	LEU	0	-0.051	-0.011	67.613	0.001	0.001	0.000	0.000	0.000	0.000
536	A	653	ILE	0	0.001	-0.007	67.316	0.001	0.001	0.000	0.000	0.000	0.000
537	A	654	SER	0	0.025	-0.006	70.494	0.001	0.001	0.000	0.000	0.000	0.000
538	A	655	SER	0	-0.068	-0.059	72.407	0.001	0.001	0.000	0.000	0.000	0.000
539	A	656	LYS	1	0.858	0.923	72.000	0.020	0.020	0.000	0.000	0.000	0.000
540	A	657	THR	0	-0.031	-0.010	73.224	0.001	0.001	0.000	0.000	0.000	0.000
541	A	658	GLY	0	0.022	0.034	76.143	0.000	0.000	0.000	0.000	0.000	0.000
542	A	659	HIS	1	0.819	0.908	75.393	0.019	0.019	0.000	0.000	0.000	0.000
543	A	660	LEU	0	0.008	0.022	72.955	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	661	TYR	0	-0.081	-0.059	66.864	0.000	0.000	0.000	0.000	0.000	0.000
545	A	662	ILE	0	-0.008	-0.011	70.549	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	663	PRO	0	-0.038	-0.013	66.798	0.000	0.000	0.000	0.000	0.000	0.000
547	A	664	ASP	-1	-0.784	-0.863	67.578	-0.027	-0.027	0.000	0.000	0.000	0.000
548	A	665	LYS	1	0.859	0.882	65.266	0.027	0.027	0.000	0.000	0.000	0.000
549	A	666	GLY	0	-0.034	-0.006	61.967	0.001	0.001	0.000	0.000	0.000	0.000
550	A	667	TYR	0	-0.013	0.010	57.922	0.000	0.000	0.000	0.000	0.000	0.000
551	A	668	THR	0	0.000	-0.017	52.707	0.000	0.000	0.000	0.000	0.000	0.000
552	A	669	LEU	0	-0.030	-0.012	51.432	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	670	GLN	0	0.014	0.007	44.692	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	671	GLY	0	0.078	0.044	47.024	0.002	0.002	0.000	0.000	0.000	0.000
555	A	672	LYS	1	0.746	0.886	41.688	0.063	0.063	0.000	0.000	0.000	0.000

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