FMO DATABASE

FMODB ID: 6N3JZ

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	OptH
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	-12016240.003007
FMO2-HF: Nuclear repulsion	11794669.674574
FMO2-HF: Total energy	-221570.328433
FMO2-MP2: Total energy	-222220.691046

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.
-1.957	-1.913	7.533	-3.333	-4.245	0.009

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 : 0.015

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	0.895	0.951	2.961	-2.079	1.664	0.244	-1.953	-2.035	0.001
4	A	95	GLU	-1	-0.802	-0.924	5.466	0.653	0.653	0.000	0.000	0.000	0.000
5	A	96	HIS	0	-0.042	-0.012	6.289	0.229	0.229	0.000	0.000	0.000	0.000
6	A	97	ASN	0	-0.024	-0.036	6.744	0.253	0.253	0.000	0.000	0.000	0.000
7	A	98	LYS	1	0.886	0.945	1.781	0.955	-2.834	7.290	-1.373	-2.128	0.008
8	A	99	TRP	0	-0.120	-0.070	6.407	0.103	0.103	0.000	0.000	0.000	0.000
9	A	100	ILE	0	0.050	0.028	8.905	0.017	0.017	0.000	0.000	0.000	0.000
10	A	101	LEU	0	0.086	0.040	4.276	-0.070	0.020	-0.001	-0.007	-0.082	0.000
11	A	102	LYS	1	0.886	0.978	8.810	-0.232	-0.232	0.000	0.000	0.000	0.000
12	A	103	LYS	1	0.890	0.929	11.405	-0.118	-0.118	0.000	0.000	0.000	0.000
13	A	104	VAL	0	0.006	0.014	10.215	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	105	ARG	1	0.824	0.931	13.249	-0.168	-0.168	0.000	0.000	0.000	0.000
15	A	106	HIS	0	0.050	0.022	16.020	0.004	0.004	0.000	0.000	0.000	0.000
16	A	107	GLN	0	0.050	0.009	14.543	0.006	0.006	0.000	0.000	0.000	0.000
17	A	108	GLY	0	-0.027	0.001	13.846	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	109	ASN	0	-0.033	-0.003	14.803	0.013	0.013	0.000	0.000	0.000	0.000
19	A	110	LEU	0	-0.044	-0.006	16.009	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	111	ASN	0	-0.034	-0.037	16.638	0.021	0.021	0.000	0.000	0.000	0.000
21	A	112	THR	0	-0.046	-0.017	12.270	0.013	0.013	0.000	0.000	0.000	0.000
22	A	113	LYS	1	0.939	0.955	14.081	0.011	0.011	0.000	0.000	0.000	0.000
23	A	114	LYS	1	0.887	0.948	11.725	0.166	0.166	0.000	0.000	0.000	0.000
24	A	115	THR	0	-0.025	0.021	10.142	-0.112	-0.112	0.000	0.000	0.000	0.000
25	A	116	LEU	0	0.049	0.020	5.219	0.143	0.143	0.000	0.000	0.000	0.000
26	A	117	ASN	0	-0.053	-0.063	8.632	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	118	PRO	0	-0.052	-0.020	7.528	0.086	0.086	0.000	0.000	0.000	0.000
28	A	119	GLY	0	0.083	0.020	9.339	0.079	0.079	0.000	0.000	0.000	0.000
29	A	120	LYS	1	0.944	1.002	12.839	-0.142	-0.142	0.000	0.000	0.000	0.000
30	A	121	LEU	0	-0.055	-0.013	13.900	0.033	0.033	0.000	0.000	0.000	0.000
31	A	122	SER	0	0.019	-0.008	17.255	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	123	GLU	-1	-0.918	-0.929	20.829	0.023	0.023	0.000	0.000	0.000	0.000
33	A	124	GLN	0	-0.039	-0.037	23.300	0.000	0.000	0.000	0.000	0.000	0.000
34	A	133	ASN	0	-0.027	-0.031	39.449	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	134	ILE	0	0.036	0.034	43.520	0.002	0.002	0.000	0.000	0.000	0.000
36	A	135	TYR	0	-0.003	-0.012	47.037	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	136	ASN	0	-0.045	-0.005	49.534	0.001	0.001	0.000	0.000	0.000	0.000
38	A	137	ASN	0	0.072	0.012	52.201	0.000	0.000	0.000	0.000	0.000	0.000
39	A	138	GLN	0	0.076	0.061	55.364	0.000	0.000	0.000	0.000	0.000	0.000
40	A	139	ILE	0	-0.032	0.000	52.687	0.000	0.000	0.000	0.000	0.000	0.000
41	A	140	GLY	0	0.001	-0.018	54.853	0.000	0.000	0.000	0.000	0.000	0.000
42	A	141	THR	0	-0.010	0.005	55.471	0.001	0.001	0.000	0.000	0.000	0.000
43	A	142	ILE	0	0.058	0.040	59.077	0.000	0.000	0.000	0.000	0.000	0.000
44	A	143	MET	0	-0.056	-0.040	53.064	0.000	0.000	0.000	0.000	0.000	0.000
45	A	144	THR	0	0.023	-0.002	57.623	0.000	0.000	0.000	0.000	0.000	0.000
46	A	145	GLU	-1	-0.908	-0.952	59.651	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	146	ALA	0	-0.040	-0.013	60.988	0.000	0.000	0.000	0.000	0.000	0.000
48	A	147	GLY	0	-0.016	-0.015	61.829	0.000	0.000	0.000	0.000	0.000	0.000
49	A	148	ILE	0	-0.099	-0.048	55.645	0.000	0.000	0.000	0.000	0.000	0.000
50	A	149	ARG	1	0.971	0.985	55.786	0.015	0.015	0.000	0.000	0.000	0.000
51	A	150	LEU	0	0.023	0.003	52.374	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	151	GLU	-1	-0.850	-0.931	50.748	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	152	LYS	1	0.817	0.926	50.023	0.016	0.016	0.000	0.000	0.000	0.000
54	A	153	LEU	0	-0.019	0.008	49.376	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	154	PRO	0	0.001	0.013	45.023	0.000	0.000	0.000	0.000	0.000	0.000
56	A	155	VAL	0	0.052	0.029	43.073	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	156	VAL	0	-0.050	-0.041	37.553	0.000	0.000	0.000	0.000	0.000	0.000
58	A	157	ARG	1	0.920	0.955	38.594	0.016	0.016	0.000	0.000	0.000	0.000
59	A	158	ALA	0	-0.016	-0.013	34.916	0.001	0.001	0.000	0.000	0.000	0.000
60	A	159	GLN	0	0.060	0.047	34.396	0.006	0.006	0.000	0.000	0.000	0.000
61	A	160	THR	0	0.000	0.004	29.788	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	161	ASP	-1	-0.688	-0.848	29.909	0.004	0.004	0.000	0.000	0.000	0.000
63	A	162	THR	0	-0.058	-0.036	25.257	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	163	LYS	1	0.906	0.955	25.638	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	164	SER	0	0.008	0.019	26.589	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	165	PHE	0	-0.053	-0.046	22.490	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	166	HIS	0	-0.015	-0.052	21.410	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	167	GLU	-1	-0.908	-0.947	21.877	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	168	ALA	0	0.004	0.017	23.461	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	169	ILE	0	-0.060	-0.032	18.016	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	170	ARG	1	0.944	0.963	18.652	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	171	ASP	-1	-0.896	-0.924	20.048	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	172	LYS	1	0.781	0.889	21.880	0.088	0.088	0.000	0.000	0.000	0.000
74	A	173	ILE	0	-0.039	-0.018	16.503	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	174	ASP	-1	-0.742	-0.865	14.693	-0.208	-0.208	0.000	0.000	0.000	0.000
76	A	175	LYS	1	0.838	0.934	15.149	0.297	0.297	0.000	0.000	0.000	0.000
77	A	176	ASN	0	0.011	0.003	12.193	-0.124	-0.124	0.000	0.000	0.000	0.000
78	A	177	GLU	-1	-0.772	-0.860	13.365	-0.619	-0.619	0.000	0.000	0.000	0.000
79	A	178	ASN	0	-0.027	-0.007	15.412	0.020	0.020	0.000	0.000	0.000	0.000
80	A	179	GLN	0	0.029	0.012	18.234	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	180	GLN	0	-0.069	-0.053	19.660	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	181	SER	0	0.038	0.014	22.122	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	182	PRO	0	0.012	-0.008	22.518	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	183	GLY	0	0.049	0.029	24.182	0.017	0.017	0.000	0.000	0.000	0.000
85	A	184	LEU	0	-0.005	0.013	24.648	0.011	0.011	0.000	0.000	0.000	0.000
86	A	185	HIS	0	-0.023	-0.055	22.199	0.004	0.004	0.000	0.000	0.000	0.000
87	A	186	ASP	-1	-0.886	-0.920	25.760	-0.214	-0.214	0.000	0.000	0.000	0.000
88	A	187	LYS	1	0.973	0.984	28.084	0.155	0.155	0.000	0.000	0.000	0.000
89	A	188	LEU	0	-0.020	-0.002	26.558	0.010	0.010	0.000	0.000	0.000	0.000
90	A	189	LEU	0	-0.012	-0.003	28.070	0.010	0.010	0.000	0.000	0.000	0.000
91	A	190	GLU	-1	-0.946	-0.977	30.480	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	191	ILE	0	0.004	0.003	33.135	0.010	0.010	0.000	0.000	0.000	0.000
93	A	192	PHE	0	0.003	0.011	32.181	0.007	0.007	0.000	0.000	0.000	0.000
94	A	193	HIS	0	0.001	-0.013	33.138	0.012	0.012	0.000	0.000	0.000	0.000
95	A	194	THR	0	-0.117	-0.056	36.555	0.008	0.008	0.000	0.000	0.000	0.000
96	A	195	ILE	0	-0.041	-0.030	35.187	0.006	0.006	0.000	0.000	0.000	0.000
97	A	196	ALA	0	-0.025	0.015	36.635	0.001	0.001	0.000	0.000	0.000	0.000
98	A	197	GLN	0	0.096	0.028	38.181	0.002	0.002	0.000	0.000	0.000	0.000
99	A	198	PRO	0	-0.024	-0.025	40.341	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	199	SER	0	-0.014	-0.001	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	200	LEU	0	0.021	0.013	39.733	0.002	0.002	0.000	0.000	0.000	0.000
102	A	201	ARG	1	0.949	0.995	36.716	0.105	0.105	0.000	0.000	0.000	0.000
103	A	202	HIS	0	-0.131	-0.068	33.476	0.005	0.005	0.000	0.000	0.000	0.000
104	A	203	THR	0	-0.062	-0.041	36.614	0.006	0.006	0.000	0.000	0.000	0.000
105	A	204	TYR	0	-0.015	-0.012	34.609	0.003	0.003	0.000	0.000	0.000	0.000
106	A	205	SER	0	0.005	-0.009	34.156	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	206	ASP	-1	-0.915	-0.944	32.627	-0.089	-0.089	0.000	0.000	0.000	0.000
108	A	207	VAL	0	-0.016	0.016	34.454	0.005	0.005	0.000	0.000	0.000	0.000
109	A	208	THR	0	0.041	0.002	36.114	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	209	TRP	0	0.022	-0.015	31.701	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	210	GLU	-1	-0.884	-0.922	37.740	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	211	GLN	0	-0.002	0.000	39.049	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	212	LEU	0	-0.026	-0.020	32.682	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	213	GLU	-1	-0.922	-0.983	37.143	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	214	ALA	0	-0.016	0.016	38.668	0.003	0.003	0.000	0.000	0.000	0.000
116	A	215	GLY	0	-0.004	-0.008	38.085	0.000	0.000	0.000	0.000	0.000	0.000
117	A	216	VAL	0	-0.066	-0.033	33.244	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	217	ASN	0	0.036	0.036	34.444	0.008	0.008	0.000	0.000	0.000	0.000
119	A	218	ARG	1	0.970	0.951	34.511	0.036	0.036	0.000	0.000	0.000	0.000
120	A	219	LYS	1	0.960	0.976	35.287	0.038	0.038	0.000	0.000	0.000	0.000
121	A	220	GLY	0	-0.055	-0.033	31.518	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	221	ALA	0	0.046	0.018	28.201	0.003	0.003	0.000	0.000	0.000	0.000
123	A	222	ALA	0	0.110	0.066	27.308	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	223	GLY	0	-0.047	-0.033	22.856	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	224	PHE	0	0.072	0.032	19.503	0.007	0.007	0.000	0.000	0.000	0.000
126	A	225	LEU	0	-0.026	-0.003	16.652	0.013	0.013	0.000	0.000	0.000	0.000
127	A	226	GLU	-1	-0.846	-0.911	21.326	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	227	LYS	1	0.957	0.974	23.846	0.030	0.030	0.000	0.000	0.000	0.000
129	A	228	LYS	1	0.945	0.990	27.657	0.025	0.025	0.000	0.000	0.000	0.000
130	A	229	ASN	0	0.046	0.026	28.723	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	230	VAL	0	-0.012	-0.015	30.459	0.000	0.000	0.000	0.000	0.000	0.000
132	A	231	GLY	0	-0.023	-0.026	31.921	0.000	0.000	0.000	0.000	0.000	0.000
133	A	232	GLU	-1	-0.819	-0.901	33.079	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	233	VAL	0	-0.059	-0.028	28.972	0.001	0.001	0.000	0.000	0.000	0.000
135	A	234	LEU	0	-0.069	-0.037	32.198	0.000	0.000	0.000	0.000	0.000	0.000
136	A	235	ASP	-1	-0.823	-0.900	34.995	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	236	SER	0	-0.047	-0.023	34.831	0.003	0.003	0.000	0.000	0.000	0.000
138	A	237	GLU	-1	-0.914	-0.982	29.258	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	238	LYS	1	0.948	0.982	30.967	0.042	0.042	0.000	0.000	0.000	0.000
140	A	239	HIS	0	0.079	0.051	31.732	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	240	LEU	0	0.024	0.011	27.119	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	241	VAL	0	-0.034	-0.005	26.970	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	242	GLU	-1	-0.889	-0.961	27.690	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	243	GLN	0	-0.009	-0.001	25.247	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	244	LEU	0	0.041	0.016	21.580	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	245	ILE	0	-0.047	-0.005	24.092	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	246	ARG	1	0.940	0.966	26.076	0.060	0.060	0.000	0.000	0.000	0.000
148	A	247	ASP	-1	-0.900	-0.939	21.708	-0.099	-0.099	0.000	0.000	0.000	0.000
149	A	248	LEU	0	-0.013	-0.029	19.608	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	249	LYS	1	0.791	0.908	22.541	0.091	0.091	0.000	0.000	0.000	0.000
151	A	250	THR	0	-0.048	-0.017	24.041	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	251	GLY	0	-0.022	-0.017	20.857	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	252	ARG	1	0.877	0.954	18.669	0.084	0.084	0.000	0.000	0.000	0.000
154	A	253	LYS	1	0.901	0.966	13.510	0.382	0.382	0.000	0.000	0.000	0.000
155	A	254	ILE	0	0.064	0.011	15.917	0.034	0.034	0.000	0.000	0.000	0.000
156	A	255	ARG	1	0.908	0.952	13.920	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	256	TYR	0	-0.043	-0.036	14.620	0.036	0.036	0.000	0.000	0.000	0.000
158	A	257	TYR	0	-0.008	-0.020	13.911	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	258	GLU	-1	-0.767	-0.865	15.803	-0.242	-0.242	0.000	0.000	0.000	0.000
160	A	259	THR	0	0.021	0.018	17.999	0.013	0.013	0.000	0.000	0.000	0.000
161	A	260	ALA	0	-0.004	-0.005	19.759	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	261	ILE	0	0.024	0.015	21.750	0.018	0.018	0.000	0.000	0.000	0.000
163	A	262	PRO	0	0.060	0.012	25.297	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	263	LYS	1	0.898	0.947	27.793	0.053	0.053	0.000	0.000	0.000	0.000
165	A	264	ASN	0	0.050	0.049	30.724	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	284	PRO	0	0.065	0.021	28.334	0.000	0.000	0.000	0.000	0.000	0.000
167	A	285	ARG	1	0.865	0.941	25.978	0.114	0.114	0.000	0.000	0.000	0.000
168	A	286	VAL	0	0.045	0.016	21.424	0.008	0.008	0.000	0.000	0.000	0.000
169	A	287	ILE	0	-0.060	-0.015	24.601	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	288	GLN	0	0.078	0.048	18.704	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	289	TYR	0	-0.034	-0.020	22.423	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	290	PRO	0	0.040	0.051	20.518	0.007	0.007	0.000	0.000	0.000	0.000
173	A	291	GLU	-1	-0.827	-0.926	20.716	-0.057	-0.057	0.000	0.000	0.000	0.000
174	A	292	ALA	0	0.007	-0.002	23.192	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	293	LYS	1	0.870	0.933	24.277	0.054	0.054	0.000	0.000	0.000	0.000
176	A	294	THR	0	0.013	0.004	20.857	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	295	ARG	1	0.801	0.894	23.938	0.082	0.082	0.000	0.000	0.000	0.000
178	A	296	LEU	0	0.011	0.030	26.446	0.000	0.000	0.000	0.000	0.000	0.000
179	A	297	ALA	0	0.020	0.014	25.264	0.002	0.002	0.000	0.000	0.000	0.000
180	A	298	ILE	0	0.012	-0.006	22.395	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	299	THR	0	-0.040	-0.046	26.703	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	300	LYS	1	0.919	0.974	30.147	0.079	0.079	0.000	0.000	0.000	0.000
183	A	301	VAL	0	0.026	0.007	27.967	0.004	0.004	0.000	0.000	0.000	0.000
184	A	302	MET	0	-0.019	-0.017	27.098	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	303	TYR	0	-0.028	0.004	30.506	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	304	ASN	0	0.069	0.017	33.628	0.003	0.003	0.000	0.000	0.000	0.000
187	A	305	TRP	0	0.028	0.036	29.365	0.005	0.005	0.000	0.000	0.000	0.000
188	A	306	VAL	0	-0.004	-0.010	29.018	0.000	0.000	0.000	0.000	0.000	0.000
189	A	307	LYS	1	0.842	0.922	32.025	0.091	0.091	0.000	0.000	0.000	0.000
190	A	308	GLN	0	-0.035	-0.017	34.360	0.009	0.009	0.000	0.000	0.000	0.000
191	A	309	GLN	0	0.075	0.038	37.095	0.004	0.004	0.000	0.000	0.000	0.000
192	A	310	PRO	0	-0.097	-0.023	38.725	0.004	0.004	0.000	0.000	0.000	0.000
193	A	311	VAL	0	-0.008	-0.019	39.284	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	312	VAL	0	-0.015	-0.006	36.028	0.002	0.002	0.000	0.000	0.000	0.000
195	A	313	ILE	0	-0.072	-0.016	33.338	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	314	PRO	0	0.009	-0.014	36.830	0.006	0.006	0.000	0.000	0.000	0.000
197	A	315	GLY	0	0.034	0.014	38.492	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	316	TYR	0	0.000	0.019	35.089	0.003	0.003	0.000	0.000	0.000	0.000
199	A	317	GLU	-1	-0.794	-0.930	38.724	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	318	GLY	0	0.000	0.008	38.185	0.004	0.004	0.000	0.000	0.000	0.000
201	A	319	LYS	1	0.898	0.946	38.306	0.080	0.080	0.000	0.000	0.000	0.000
202	A	320	THR	0	-0.011	0.010	41.815	0.003	0.003	0.000	0.000	0.000	0.000
203	A	321	PRO	0	-0.007	0.003	44.745	0.000	0.000	0.000	0.000	0.000	0.000
204	A	322	LEU	0	0.080	0.018	44.964	0.000	0.000	0.000	0.000	0.000	0.000
205	A	323	PHE	0	-0.005	-0.001	47.251	0.000	0.000	0.000	0.000	0.000	0.000
206	A	324	ASN	0	-0.010	-0.011	49.501	0.003	0.003	0.000	0.000	0.000	0.000
207	A	325	ILE	0	-0.007	-0.004	43.900	0.000	0.000	0.000	0.000	0.000	0.000
208	A	326	PHE	0	0.072	0.028	45.899	0.000	0.000	0.000	0.000	0.000	0.000
209	A	327	ASN	0	0.061	0.051	49.880	0.001	0.001	0.000	0.000	0.000	0.000
210	A	328	LYS	1	0.856	0.940	45.208	0.067	0.067	0.000	0.000	0.000	0.000
211	A	329	VAL	0	0.016	-0.002	46.284	0.000	0.000	0.000	0.000	0.000	0.000
212	A	330	ARG	1	0.837	0.920	49.193	0.042	0.042	0.000	0.000	0.000	0.000
213	A	331	LYS	1	0.949	0.974	52.700	0.046	0.046	0.000	0.000	0.000	0.000
214	A	332	GLU	-1	-0.831	-0.905	47.060	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	333	TRP	0	-0.009	-0.015	48.592	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	334	ASP	-1	-0.785	-0.886	51.850	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	335	LEU	0	-0.113	-0.047	52.478	0.001	0.001	0.000	0.000	0.000	0.000
218	A	336	PHE	0	-0.079	-0.022	47.884	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	337	ASN	0	0.008	0.002	53.755	0.002	0.002	0.000	0.000	0.000	0.000
220	A	338	GLU	-1	-0.903	-0.945	53.983	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	339	PRO	0	-0.028	-0.024	51.103	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	340	VAL	0	0.004	0.016	46.542	0.002	0.002	0.000	0.000	0.000	0.000
223	A	341	ALA	0	-0.022	-0.017	44.862	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	342	VAL	0	0.010	0.022	39.761	0.002	0.002	0.000	0.000	0.000	0.000
225	A	343	SER	0	0.018	-0.006	39.185	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	344	PHE	0	-0.044	-0.030	34.148	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	345	ASP	-1	-0.862	-0.934	34.301	-0.079	-0.079	0.000	0.000	0.000	0.000
228	A	346	THR	0	0.047	0.038	27.766	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	347	LYS	1	0.932	0.972	26.503	0.116	0.116	0.000	0.000	0.000	0.000
230	A	348	ASN	0	-0.019	-0.021	24.776	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	349	TRP	0	0.122	0.053	24.473	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	350	ASP	-1	-0.854	-0.932	23.045	-0.183	-0.183	0.000	0.000	0.000	0.000
233	A	351	THR	0	-0.060	-0.051	20.202	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	352	GLN	0	-0.030	-0.043	19.671	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	353	VAL	0	-0.084	-0.007	20.360	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	354	THR	0	0.093	0.046	17.447	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	355	SER	0	0.010	-0.046	14.001	0.017	0.017	0.000	0.000	0.000	0.000
238	A	356	ARG	1	0.893	0.933	16.653	0.391	0.391	0.000	0.000	0.000	0.000
239	A	357	ASP	-1	-0.720	-0.831	19.238	-0.251	-0.251	0.000	0.000	0.000	0.000
240	A	358	LEU	0	-0.050	-0.029	17.616	0.030	0.030	0.000	0.000	0.000	0.000
241	A	359	ARG	1	0.901	0.951	14.923	0.567	0.567	0.000	0.000	0.000	0.000
242	A	360	LEU	0	0.037	0.035	21.151	0.023	0.023	0.000	0.000	0.000	0.000
243	A	361	ILE	0	-0.007	-0.010	24.400	0.021	0.021	0.000	0.000	0.000	0.000
244	A	362	GLY	0	0.044	0.038	24.081	0.017	0.017	0.000	0.000	0.000	0.000
245	A	363	GLU	-1	-0.883	-0.962	24.449	-0.230	-0.230	0.000	0.000	0.000	0.000
246	A	364	ILE	0	-0.028	-0.006	27.042	0.018	0.018	0.000	0.000	0.000	0.000
247	A	365	GLN	0	-0.035	-0.025	26.228	0.002	0.002	0.000	0.000	0.000	0.000
248	A	366	LYS	1	0.817	0.890	24.459	0.251	0.251	0.000	0.000	0.000	0.000
249	A	367	TYR	0	0.013	0.016	29.886	0.010	0.010	0.000	0.000	0.000	0.000
250	A	368	TYR	0	0.064	0.021	33.064	0.011	0.011	0.000	0.000	0.000	0.000
251	A	369	TYR	0	-0.014	0.010	31.005	0.007	0.007	0.000	0.000	0.000	0.000
252	A	370	ARG	1	0.947	0.981	33.161	0.084	0.084	0.000	0.000	0.000	0.000
253	A	371	LYS	1	1.045	1.012	31.480	0.095	0.095	0.000	0.000	0.000	0.000
254	A	372	GLU	-1	-0.895	-0.937	30.248	-0.103	-0.103	0.000	0.000	0.000	0.000
255	A	373	TRP	0	-0.022	-0.050	28.457	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	374	HIS	0	0.004	0.008	27.238	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	375	LYS	1	1.029	1.039	19.821	0.235	0.235	0.000	0.000	0.000	0.000
258	A	376	PHE	0	0.039	0.036	22.518	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	377	ILE	0	0.011	0.012	22.618	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	378	ASP	-1	-0.830	-0.892	20.909	-0.277	-0.277	0.000	0.000	0.000	0.000
261	A	379	THR	0	-0.088	-0.084	17.852	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	380	ILE	0	-0.002	-0.006	17.690	-0.034	-0.034	0.000	0.000	0.000	0.000
263	A	381	THR	0	0.013	0.003	18.637	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	382	ASP	-1	-0.879	-0.960	13.925	-0.669	-0.669	0.000	0.000	0.000	0.000
265	A	383	HIS	0	-0.033	-0.013	13.300	-0.043	-0.043	0.000	0.000	0.000	0.000
266	A	384	MET	0	-0.042	-0.023	14.264	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	385	VAL	0	-0.009	0.009	12.201	0.001	0.001	0.000	0.000	0.000	0.000
268	A	386	GLU	-1	-0.811	-0.911	7.274	-2.338	-2.338	0.000	0.000	0.000	0.000
269	A	387	VAL	0	-0.046	0.003	11.725	0.075	0.075	0.000	0.000	0.000	0.000
270	A	388	PRO	0	0.001	0.006	10.248	0.004	0.004	0.000	0.000	0.000	0.000
271	A	389	VAL	0	-0.041	-0.017	12.299	0.043	0.043	0.000	0.000	0.000	0.000
272	A	390	ILE	0	-0.016	-0.010	14.794	0.025	0.025	0.000	0.000	0.000	0.000
273	A	391	THR	0	-0.068	-0.084	17.141	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	392	ALA	0	0.025	-0.005	20.027	0.014	0.014	0.000	0.000	0.000	0.000
275	A	393	ASP	-1	-0.828	-0.845	22.032	0.018	0.018	0.000	0.000	0.000	0.000
276	A	394	GLY	0	0.015	0.005	19.471	0.015	0.015	0.000	0.000	0.000	0.000
277	A	395	GLU	-1	-0.776	-0.875	15.789	0.122	0.122	0.000	0.000	0.000	0.000
278	A	396	VAL	0	0.005	0.003	11.287	-0.039	-0.039	0.000	0.000	0.000	0.000
279	A	397	TYR	0	0.001	-0.011	11.578	0.057	0.057	0.000	0.000	0.000	0.000
280	A	398	ILE	0	-0.020	-0.005	7.381	0.020	0.020	0.000	0.000	0.000	0.000
281	A	399	ARG	1	0.811	0.900	10.481	0.243	0.243	0.000	0.000	0.000	0.000
282	A	400	ASN	0	-0.009	-0.029	8.604	0.028	0.028	0.000	0.000	0.000	0.000
283	A	401	GLY	0	0.046	0.030	11.949	0.077	0.077	0.000	0.000	0.000	0.000
284	A	402	GLN	0	-0.019	0.004	15.061	0.082	0.082	0.000	0.000	0.000	0.000
285	A	403	ARG	1	0.828	0.931	18.220	0.215	0.215	0.000	0.000	0.000	0.000
286	A	404	GLY	0	0.015	0.017	21.299	0.014	0.014	0.000	0.000	0.000	0.000
287	A	405	SER	0	0.018	-0.021	22.222	0.006	0.006	0.000	0.000	0.000	0.000
288	A	406	GLY	0	-0.041	-0.023	24.788	0.010	0.010	0.000	0.000	0.000	0.000
289	A	407	GLN	0	-0.025	-0.008	19.988	0.015	0.015	0.000	0.000	0.000	0.000
290	A	408	PRO	0	0.015	0.012	24.665	0.005	0.005	0.000	0.000	0.000	0.000
291	A	409	ASP	-1	-0.787	-0.910	25.590	-0.178	-0.178	0.000	0.000	0.000	0.000
292	A	410	THR	0	-0.026	-0.016	26.493	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	411	SER	0	-0.026	-0.001	27.520	0.000	0.000	0.000	0.000	0.000	0.000
294	A	412	ALA	0	0.070	0.047	31.086	0.001	0.001	0.000	0.000	0.000	0.000
295	A	413	GLY	0	0.065	0.026	27.251	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	414	ASN	0	-0.004	-0.015	26.177	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	415	SER	0	0.000	-0.007	28.520	0.006	0.006	0.000	0.000	0.000	0.000
298	A	416	MET	0	0.017	0.022	30.392	0.006	0.006	0.000	0.000	0.000	0.000
299	A	417	LEU	0	0.026	0.014	24.322	0.001	0.001	0.000	0.000	0.000	0.000
300	A	418	ASN	0	-0.004	0.015	28.827	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	419	VAL	0	0.008	0.013	31.063	0.006	0.006	0.000	0.000	0.000	0.000
302	A	420	LEU	0	-0.013	-0.004	29.842	0.004	0.004	0.000	0.000	0.000	0.000
303	A	421	THR	0	-0.005	-0.041	28.504	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	422	MET	0	-0.011	0.008	30.866	0.004	0.004	0.000	0.000	0.000	0.000
305	A	423	MET	0	-0.047	-0.012	34.243	0.005	0.005	0.000	0.000	0.000	0.000
306	A	424	TYR	0	0.043	0.012	30.516	0.003	0.003	0.000	0.000	0.000	0.000
307	A	425	ALA	0	0.033	0.018	32.957	0.005	0.005	0.000	0.000	0.000	0.000
308	A	426	PHE	0	0.012	-0.002	34.561	0.007	0.007	0.000	0.000	0.000	0.000
309	A	427	CYS	0	-0.068	-0.016	37.633	0.006	0.006	0.000	0.000	0.000	0.000
310	A	428	GLU	-1	-0.844	-0.916	33.677	-0.109	-0.109	0.000	0.000	0.000	0.000
311	A	429	SER	0	-0.036	-0.015	36.969	0.003	0.003	0.000	0.000	0.000	0.000
312	A	430	THR	0	-0.083	-0.056	39.139	0.006	0.006	0.000	0.000	0.000	0.000
313	A	431	GLY	0	0.021	0.023	41.218	0.004	0.004	0.000	0.000	0.000	0.000
314	A	432	VAL	0	-0.056	-0.026	42.367	0.002	0.002	0.000	0.000	0.000	0.000
315	A	433	PRO	0	0.083	0.026	41.084	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	434	TYR	0	0.044	-0.001	34.489	0.000	0.000	0.000	0.000	0.000	0.000
317	A	435	LYS	1	0.900	0.953	38.226	0.098	0.098	0.000	0.000	0.000	0.000
318	A	436	SER	0	-0.066	-0.062	41.021	0.001	0.001	0.000	0.000	0.000	0.000
319	A	437	PHE	0	0.034	0.046	39.363	0.004	0.004	0.000	0.000	0.000	0.000
320	A	438	ASN	0	-0.041	-0.032	43.900	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	438	ASN	0	0.059	-0.010	44.793	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	439	ARG	1	0.913	0.969	47.048	0.057	0.057	0.000	0.000	0.000	0.000
323	A	440	VAL	0	0.024	0.072	45.128	0.002	0.002	0.000	0.000	0.000	0.000
324	A	441	ALA	0	0.046	-0.011	43.024	0.001	0.001	0.000	0.000	0.000	0.000
325	A	442	ARG	1	0.822	0.945	44.078	0.064	0.064	0.000	0.000	0.000	0.000
326	A	443	ILE	0	0.034	0.024	37.552	0.001	0.001	0.000	0.000	0.000	0.000
327	A	444	HIS	1	0.755	0.866	40.464	0.073	0.073	0.000	0.000	0.000	0.000
328	A	445	VAL	0	-0.007	0.008	35.008	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	446	CYS	0	-0.062	-0.045	36.068	0.003	0.003	0.000	0.000	0.000	0.000
330	A	447	GLY	0	-0.033	-0.002	31.781	0.001	0.001	0.000	0.000	0.000	0.000
331	A	448	ASP	-1	-0.897	-0.971	29.820	-0.121	-0.121	0.000	0.000	0.000	0.000
332	A	449	ASP	-1	-0.875	-0.931	31.870	-0.077	-0.077	0.000	0.000	0.000	0.000
333	A	450	GLY	0	0.054	-0.002	35.492	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	451	PHE	0	-0.028	-0.002	37.879	0.002	0.002	0.000	0.000	0.000	0.000
335	A	452	LEU	0	-0.015	-0.001	39.413	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	453	ILE	0	-0.032	-0.010	41.945	0.003	0.003	0.000	0.000	0.000	0.000
337	A	454	THR	0	-0.014	-0.035	44.673	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	455	GLU	-1	-0.704	-0.833	47.292	-0.048	-0.048	0.000	0.000	0.000	0.000
339	A	456	LYS	1	0.884	0.935	48.554	0.040	0.040	0.000	0.000	0.000	0.000
340	A	457	GLY	0	-0.010	-0.005	48.682	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	458	LEU	0	0.017	-0.003	45.480	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	459	GLY	0	0.026	0.007	44.339	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	460	LEU	0	0.017	-0.007	43.771	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	461	LYS	1	0.931	0.993	43.196	0.061	0.061	0.000	0.000	0.000	0.000
345	A	462	PHE	0	0.034	0.011	36.332	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	463	ALA	0	-0.027	-0.012	39.256	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	464	ASN	0	0.018	-0.011	40.095	0.000	0.000	0.000	0.000	0.000	0.000
348	A	465	ASN	0	-0.008	0.000	38.211	0.002	0.002	0.000	0.000	0.000	0.000
349	A	466	GLY	0	0.039	0.023	35.999	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	467	MET	0	-0.021	-0.012	33.277	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	468	GLN	0	0.055	0.041	31.605	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	469	ILE	0	0.068	0.041	30.556	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	470	LEU	0	-0.013	-0.019	29.698	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	471	HIS	0	-0.061	-0.034	26.204	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	472	GLU	-1	-0.912	-0.946	25.869	-0.145	-0.145	0.000	0.000	0.000	0.000
356	A	473	ALA	0	-0.021	-0.008	25.370	-0.020	-0.020	0.000	0.000	0.000	0.000
357	A	474	GLY	0	-0.015	-0.006	23.136	-0.022	-0.022	0.000	0.000	0.000	0.000
358	A	475	LYS	1	0.796	0.898	23.264	0.223	0.223	0.000	0.000	0.000	0.000
359	A	476	PRO	0	0.034	0.014	24.586	0.016	0.016	0.000	0.000	0.000	0.000
360	A	477	GLN	0	0.026	0.002	27.720	0.007	0.007	0.000	0.000	0.000	0.000
361	A	478	LYS	1	0.851	0.923	30.922	0.083	0.083	0.000	0.000	0.000	0.000
362	A	479	ILE	0	0.048	0.012	30.641	0.000	0.000	0.000	0.000	0.000	0.000
363	A	480	THR	0	-0.011	0.000	34.101	0.003	0.003	0.000	0.000	0.000	0.000
364	A	481	GLU	-1	-0.912	-0.936	37.761	-0.044	-0.044	0.000	0.000	0.000	0.000
365	A	482	GLY	0	-0.031	-0.019	40.626	0.000	0.000	0.000	0.000	0.000	0.000
366	A	483	GLU	-1	-0.993	-1.003	34.973	-0.077	-0.077	0.000	0.000	0.000	0.000
367	A	484	ARG	1	0.951	0.980	37.936	0.051	0.051	0.000	0.000	0.000	0.000
368	A	485	MET	0	-0.052	-0.016	35.011	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	486	LYS	1	0.947	0.981	38.860	0.070	0.070	0.000	0.000	0.000	0.000
370	A	487	VAL	0	0.016	-0.010	41.687	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	488	ALA	0	-0.016	0.005	44.734	0.003	0.003	0.000	0.000	0.000	0.000
372	A	489	TYR	0	0.058	0.007	47.431	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	490	ARG	1	0.895	0.945	50.900	0.039	0.039	0.000	0.000	0.000	0.000
374	A	491	PHE	0	0.031	0.026	50.155	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	492	GLU	-1	-0.821	-0.907	50.361	-0.040	-0.040	0.000	0.000	0.000	0.000
376	A	493	ASP	-1	-0.881	-0.939	48.858	-0.041	-0.041	0.000	0.000	0.000	0.000
377	A	494	ILE	0	-0.021	0.015	44.798	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	495	GLU	-1	-0.953	-0.978	42.409	-0.052	-0.052	0.000	0.000	0.000	0.000
379	A	496	PHE	0	-0.014	-0.014	39.175	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	497	CYS	0	0.040	0.039	39.469	0.002	0.002	0.000	0.000	0.000	0.000
381	A	498	SER	0	-0.082	-0.035	39.760	0.003	0.003	0.000	0.000	0.000	0.000
382	A	499	HIS	0	-0.055	-0.041	41.753	0.007	0.007	0.000	0.000	0.000	0.000
383	A	500	THR	0	0.063	0.040	45.046	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	501	PRO	0	0.032	0.032	47.777	0.002	0.002	0.000	0.000	0.000	0.000
385	A	502	VAL	0	0.012	0.034	50.909	0.002	0.002	0.000	0.000	0.000	0.000
386	A	503	PRO	0	-0.005	0.000	54.196	0.000	0.000	0.000	0.000	0.000	0.000
387	A	504	VAL	0	-0.008	-0.022	57.437	0.002	0.002	0.000	0.000	0.000	0.000
388	A	505	ARG	1	0.830	0.924	60.066	0.029	0.029	0.000	0.000	0.000	0.000
389	A	506	TRP	0	0.058	0.011	59.353	0.001	0.001	0.000	0.000	0.000	0.000
390	A	507	SER	0	-0.041	-0.038	65.489	0.000	0.000	0.000	0.000	0.000	0.000
391	A	508	ASP	-1	-0.800	-0.871	67.356	-0.028	-0.028	0.000	0.000	0.000	0.000
392	A	509	ASN	0	-0.026	-0.031	68.195	0.000	0.000	0.000	0.000	0.000	0.000
393	A	510	THR	0	0.003	0.016	64.143	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	511	SER	0	-0.007	-0.032	61.184	0.001	0.001	0.000	0.000	0.000	0.000
395	A	512	SER	0	-0.040	-0.023	57.214	0.000	0.000	0.000	0.000	0.000	0.000
396	A	513	TYR	0	-0.067	-0.074	53.198	0.000	0.000	0.000	0.000	0.000	0.000
397	A	514	MET	0	0.003	0.017	53.093	0.000	0.000	0.000	0.000	0.000	0.000
398	A	515	ALA	0	0.022	0.014	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	516	GLY	0	0.013	-0.019	49.894	0.002	0.002	0.000	0.000	0.000	0.000
400	A	517	ARG	1	0.939	0.957	41.899	0.047	0.047	0.000	0.000	0.000	0.000
401	A	518	ASP	-1	-0.773	-0.907	47.672	-0.033	-0.033	0.000	0.000	0.000	0.000
402	A	519	THR	0	-0.013	-0.047	49.344	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	520	ALA	0	0.050	0.037	49.611	0.000	0.000	0.000	0.000	0.000	0.000
404	A	521	VAL	0	-0.023	-0.020	44.527	0.000	0.000	0.000	0.000	0.000	0.000
405	A	522	ILE	0	-0.074	-0.028	47.565	0.000	0.000	0.000	0.000	0.000	0.000
406	A	523	LEU	0	0.034	0.003	49.508	0.000	0.000	0.000	0.000	0.000	0.000
407	A	524	SER	0	-0.015	-0.013	45.960	0.000	0.000	0.000	0.000	0.000	0.000
408	A	525	LYS	1	0.912	0.945	40.831	0.047	0.047	0.000	0.000	0.000	0.000
409	A	526	MET	0	-0.002	0.010	46.564	0.000	0.000	0.000	0.000	0.000	0.000
410	A	527	ALA	0	0.044	0.032	49.642	0.001	0.001	0.000	0.000	0.000	0.000
411	A	528	THR	0	-0.012	-0.016	45.217	0.002	0.002	0.000	0.000	0.000	0.000
412	A	529	ARG	1	0.807	0.925	44.571	0.035	0.035	0.000	0.000	0.000	0.000
413	A	530	LEU	0	0.049	-0.002	39.744	0.001	0.001	0.000	0.000	0.000	0.000
414	A	531	ASP	-1	-0.881	-0.938	42.230	-0.039	-0.039	0.000	0.000	0.000	0.000
415	A	532	SER	0	-0.038	-0.022	43.237	0.000	0.000	0.000	0.000	0.000	0.000
416	A	533	SER	0	0.019	0.015	39.721	0.001	0.001	0.000	0.000	0.000	0.000
417	A	534	GLY	0	-0.071	-0.057	40.917	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	535	GLU	-1	-0.796	-0.868	43.275	-0.025	-0.025	0.000	0.000	0.000	0.000
419	A	536	ARG	1	0.908	0.970	47.003	0.018	0.018	0.000	0.000	0.000	0.000
420	A	537	GLY	0	0.009	-0.003	49.612	0.001	0.001	0.000	0.000	0.000	0.000
421	A	538	THR	0	-0.025	-0.016	51.104	0.001	0.001	0.000	0.000	0.000	0.000
422	A	539	ILE	0	0.134	0.046	53.986	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	540	ALA	0	0.002	0.002	54.944	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	541	TYR	0	0.007	-0.010	46.288	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	542	GLU	-1	-0.795	-0.926	52.012	-0.023	-0.023	0.000	0.000	0.000	0.000
426	A	543	LYS	1	0.898	0.964	53.900	0.022	0.022	0.000	0.000	0.000	0.000
427	A	544	ALA	0	-0.002	0.004	51.519	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	545	VAL	0	-0.059	-0.005	49.045	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	546	ALA	0	0.037	0.021	51.413	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	547	PHE	0	0.032	0.016	53.513	0.000	0.000	0.000	0.000	0.000	0.000
431	A	548	SER	0	-0.001	-0.034	49.549	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	549	PHE	0	0.004	-0.010	47.821	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	550	LEU	0	-0.062	-0.002	52.355	0.000	0.000	0.000	0.000	0.000	0.000
434	A	551	LEU	0	-0.001	-0.008	52.337	0.000	0.000	0.000	0.000	0.000	0.000
435	A	552	MET	0	-0.066	-0.023	46.444	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	553	TYR	0	-0.017	-0.043	47.317	0.000	0.000	0.000	0.000	0.000	0.000
437	A	554	SER	0	0.027	0.046	53.964	0.002	0.002	0.000	0.000	0.000	0.000
438	A	555	TRP	0	0.061	0.028	51.943	0.002	0.002	0.000	0.000	0.000	0.000
439	A	556	ASN	0	-0.010	0.007	54.767	0.002	0.002	0.000	0.000	0.000	0.000
440	A	557	PRO	0	-0.002	-0.016	57.669	0.000	0.000	0.000	0.000	0.000	0.000
441	A	558	LEU	0	0.021	0.025	57.378	0.001	0.001	0.000	0.000	0.000	0.000
442	A	559	VAL	0	0.039	0.008	54.022	0.001	0.001	0.000	0.000	0.000	0.000
443	A	560	ARG	1	0.842	0.912	57.059	0.026	0.026	0.000	0.000	0.000	0.000
444	A	561	ARG	1	0.826	0.895	59.363	0.022	0.022	0.000	0.000	0.000	0.000
445	A	562	ILE	0	0.046	0.035	56.793	0.001	0.001	0.000	0.000	0.000	0.000
446	A	563	CYS	0	-0.048	-0.027	55.883	0.000	0.000	0.000	0.000	0.000	0.000
447	A	564	LEU	0	0.002	0.001	58.645	0.000	0.000	0.000	0.000	0.000	0.000
448	A	565	LEU	0	0.019	0.010	62.014	0.001	0.001	0.000	0.000	0.000	0.000
449	A	566	VAL	0	0.019	0.011	56.653	0.001	0.001	0.000	0.000	0.000	0.000
450	A	567	LEU	0	-0.086	-0.054	57.904	0.000	0.000	0.000	0.000	0.000	0.000
451	A	568	SER	0	-0.012	-0.002	60.941	0.000	0.000	0.000	0.000	0.000	0.000
452	A	569	GLN	0	-0.061	-0.030	61.195	0.001	0.001	0.000	0.000	0.000	0.000
453	A	570	GLN	0	0.018	-0.002	61.191	0.000	0.000	0.000	0.000	0.000	0.000
454	A	571	PRO	0	-0.016	0.005	62.838	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	572	GLU	-1	-0.835	-0.928	63.943	-0.018	-0.018	0.000	0.000	0.000	0.000
456	A	573	THR	0	-0.072	-0.024	58.390	0.000	0.000	0.000	0.000	0.000	0.000
457	A	574	THR	0	0.015	0.006	56.461	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	575	PRO	0	-0.066	-0.023	54.710	0.000	0.000	0.000	0.000	0.000	0.000
459	A	576	SER	0	0.008	0.018	50.189	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	577	THR	0	0.001	-0.014	48.174	0.000	0.000	0.000	0.000	0.000	0.000
461	A	578	GLN	0	0.034	0.016	45.843	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	579	THR	0	-0.005	0.020	45.149	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	580	THR	0	-0.069	-0.042	44.825	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	581	TYR	0	0.014	0.005	46.214	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	582	TYR	0	0.010	0.005	49.760	0.002	0.002	0.000	0.000	0.000	0.000
466	A	583	TYR	0	0.047	0.034	52.722	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	584	LYS	1	0.940	0.974	54.650	0.032	0.032	0.000	0.000	0.000	0.000
468	A	585	GLY	0	0.040	0.024	58.459	0.000	0.000	0.000	0.000	0.000	0.000
469	A	586	ASP	-1	-0.745	-0.872	61.912	-0.024	-0.024	0.000	0.000	0.000	0.000
470	A	587	PRO	0	0.015	-0.002	59.913	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	588	ILE	0	0.006	-0.007	60.474	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	589	GLY	0	0.028	0.021	62.923	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	590	ALA	0	-0.006	-0.008	57.760	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	591	TYR	0	-0.052	-0.039	58.085	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	592	LYS	1	0.901	0.969	59.238	0.027	0.027	0.000	0.000	0.000	0.000
476	A	593	ASP	-1	-0.924	-0.959	57.385	-0.036	-0.036	0.000	0.000	0.000	0.000
477	A	594	VAL	0	-0.017	-0.003	54.091	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	595	ILE	0	-0.085	-0.033	55.318	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	596	GLY	0	0.026	0.022	57.961	0.000	0.000	0.000	0.000	0.000	0.000
480	A	597	LYS	1	0.845	0.906	61.008	0.031	0.031	0.000	0.000	0.000	0.000
481	A	598	ASN	0	0.033	0.011	62.600	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	599	LEU	0	0.038	0.019	61.319	0.000	0.000	0.000	0.000	0.000	0.000
483	A	600	CYS	0	0.014	0.020	63.744	0.000	0.000	0.000	0.000	0.000	0.000
484	A	601	GLU	-1	-0.875	-0.946	65.929	-0.026	-0.026	0.000	0.000	0.000	0.000
485	A	602	LEU	0	-0.022	0.003	60.228	0.000	0.000	0.000	0.000	0.000	0.000
486	A	603	LYS	1	0.921	0.959	64.479	0.025	0.025	0.000	0.000	0.000	0.000
487	A	604	ARG	1	0.886	0.945	64.006	0.025	0.025	0.000	0.000	0.000	0.000
488	A	605	THR	0	0.045	0.004	58.418	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	606	GLY	0	-0.034	-0.004	58.959	0.001	0.001	0.000	0.000	0.000	0.000
490	A	607	PHE	0	-0.007	-0.009	59.453	0.000	0.000	0.000	0.000	0.000	0.000
491	A	608	GLU	-1	-0.795	-0.918	58.161	-0.027	-0.027	0.000	0.000	0.000	0.000
492	A	609	LYS	1	0.802	0.919	50.388	0.041	0.041	0.000	0.000	0.000	0.000
493	A	610	LEU	0	-0.002	-0.005	55.235	0.000	0.000	0.000	0.000	0.000	0.000
494	A	611	ALA	0	0.011	0.001	56.556	0.000	0.000	0.000	0.000	0.000	0.000
495	A	612	ASN	0	0.023	0.006	53.235	0.001	0.001	0.000	0.000	0.000	0.000
496	A	613	LEU	0	-0.068	-0.012	50.228	0.000	0.000	0.000	0.000	0.000	0.000
497	A	614	ASN	0	0.057	0.056	52.831	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	615	LEU	0	0.040	0.034	53.118	0.002	0.002	0.000	0.000	0.000	0.000
499	A	616	SER	0	0.015	-0.005	50.415	0.002	0.002	0.000	0.000	0.000	0.000
500	A	617	LEU	0	0.010	0.002	52.390	0.001	0.001	0.000	0.000	0.000	0.000
501	A	618	SER	0	-0.009	-0.004	54.932	0.002	0.002	0.000	0.000	0.000	0.000
502	A	619	THR	0	-0.011	0.004	52.327	0.001	0.001	0.000	0.000	0.000	0.000
503	A	620	LEU	0	-0.021	-0.001	49.099	0.001	0.001	0.000	0.000	0.000	0.000
504	A	621	GLY	0	-0.029	-0.010	53.256	0.001	0.001	0.000	0.000	0.000	0.000
505	A	622	ILE	0	-0.041	-0.021	51.283	0.000	0.000	0.000	0.000	0.000	0.000
506	A	623	TRP	0	-0.003	-0.012	55.720	0.000	0.000	0.000	0.000	0.000	0.000
507	A	624	SER	0	0.051	0.035	59.200	0.001	0.001	0.000	0.000	0.000	0.000
508	A	625	LYS	1	0.957	0.969	62.754	0.014	0.014	0.000	0.000	0.000	0.000
509	A	626	HIS	0	0.028	-0.013	65.098	0.000	0.000	0.000	0.000	0.000	0.000
510	A	627	THR	0	0.011	0.028	60.604	0.000	0.000	0.000	0.000	0.000	0.000
511	A	628	SER	0	-0.001	-0.007	63.540	0.000	0.000	0.000	0.000	0.000	0.000
512	A	629	LYS	1	0.963	0.983	64.769	0.015	0.015	0.000	0.000	0.000	0.000
513	A	630	ARG	1	0.889	0.947	65.817	0.014	0.014	0.000	0.000	0.000	0.000
514	A	631	ILE	0	0.088	0.040	62.268	0.000	0.000	0.000	0.000	0.000	0.000
515	A	632	ILE	0	-0.055	-0.022	65.560	0.000	0.000	0.000	0.000	0.000	0.000
516	A	633	GLN	0	-0.042	-0.014	68.227	0.000	0.000	0.000	0.000	0.000	0.000
517	A	634	ASP	-1	-0.808	-0.896	66.698	-0.015	-0.015	0.000	0.000	0.000	0.000
518	A	635	CYS	0	-0.048	-0.018	66.338	0.000	0.000	0.000	0.000	0.000	0.000
519	A	636	VAL	0	-0.028	-0.035	68.998	0.000	0.000	0.000	0.000	0.000	0.000
520	A	637	THR	0	-0.019	-0.025	72.245	0.001	0.001	0.000	0.000	0.000	0.000
521	A	638	ILE	0	0.031	0.015	68.039	0.000	0.000	0.000	0.000	0.000	0.000
522	A	639	GLY	0	0.010	0.000	72.183	0.000	0.000	0.000	0.000	0.000	0.000
523	A	640	LYS	1	0.913	0.963	73.363	0.013	0.013	0.000	0.000	0.000	0.000
524	A	641	GLU	-1	-0.946	-0.963	76.131	-0.012	-0.012	0.000	0.000	0.000	0.000
525	A	642	GLU	-1	-0.851	-0.936	76.701	-0.015	-0.015	0.000	0.000	0.000	0.000
526	A	643	GLY	0	-0.007	0.011	76.182	0.000	0.000	0.000	0.000	0.000	0.000
527	A	644	ASN	0	-0.011	-0.004	71.154	0.000	0.000	0.000	0.000	0.000	0.000
528	A	645	TRP	0	0.015	0.005	70.486	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	646	LEU	0	0.049	0.010	63.225	0.000	0.000	0.000	0.000	0.000	0.000
530	A	647	VAL	0	-0.019	-0.006	65.891	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	648	ASN	0	-0.019	0.001	67.619	0.000	0.000	0.000	0.000	0.000	0.000
532	A	649	ALA	0	0.036	0.021	65.729	0.000	0.000	0.000	0.000	0.000	0.000
533	A	650	ASP	-1	-0.745	-0.850	64.986	-0.024	-0.024	0.000	0.000	0.000	0.000
534	A	651	ARG	1	0.975	0.959	66.610	0.023	0.023	0.000	0.000	0.000	0.000
535	A	652	LEU	0	-0.075	-0.026	68.152	0.001	0.001	0.000	0.000	0.000	0.000
536	A	653	ILE	0	0.014	-0.005	67.554	0.001	0.001	0.000	0.000	0.000	0.000
537	A	654	SER	0	0.010	-0.007	70.741	0.001	0.001	0.000	0.000	0.000	0.000
538	A	655	SER	0	-0.044	-0.022	72.733	0.000	0.000	0.000	0.000	0.000	0.000
539	A	656	LYS	1	0.872	0.930	72.314	0.017	0.017	0.000	0.000	0.000	0.000
540	A	657	THR	0	-0.033	-0.001	73.677	0.001	0.001	0.000	0.000	0.000	0.000
541	A	658	GLY	0	0.006	0.023	76.515	0.001	0.001	0.000	0.000	0.000	0.000
542	A	659	HIS	1	0.855	0.939	75.690	0.015	0.015	0.000	0.000	0.000	0.000
543	A	660	LEU	0	0.008	0.002	73.537	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	661	TYR	0	-0.072	-0.038	66.976	0.000	0.000	0.000	0.000	0.000	0.000
545	A	662	ILE	0	0.001	-0.006	70.488	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	663	PRO	0	-0.020	0.003	66.658	0.000	0.000	0.000	0.000	0.000	0.000
547	A	664	ASP	-1	-0.826	-0.898	67.476	-0.021	-0.021	0.000	0.000	0.000	0.000
548	A	665	LYS	1	0.857	0.887	65.063	0.021	0.021	0.000	0.000	0.000	0.000
549	A	666	GLY	0	0.011	0.009	61.718	0.001	0.001	0.000	0.000	0.000	0.000
550	A	667	TYR	0	0.001	0.020	57.583	0.000	0.000	0.000	0.000	0.000	0.000
551	A	668	THR	0	0.026	-0.003	52.707	0.001	0.001	0.000	0.000	0.000	0.000
552	A	669	LEU	0	-0.049	-0.019	51.561	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	670	GLN	0	-0.016	-0.023	45.130	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	671	GLY	0	0.041	0.016	46.996	0.001	0.001	0.000	0.000	0.000	0.000
555	A	672	LYS	1	0.876	0.949	40.801	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)