FMO DATABASE

FMODB ID: VQZ21

Calculation Name: 3TPA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TPA

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	506
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10323083.485066
FMO2-HF: Nuclear repulsion	10125686.987289
FMO2-HF: Total energy	-197396.497778
FMO2-MP2: Total energy	-197985.00959

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:8:ASN)

Summations of interaction energy for fragment #1(A:8:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-38.141	-37.752	22.739	-10.032	-13.098	-8.673617379884E-19

Interaction energy analysis for fragmet #1(A:8:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.030

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	10	LEU	0	0.004	0.024	3.902	-3.641	-0.949	-0.018	-1.468	-1.207	0.005
4	A	11	VAL	0	-0.016	-0.014	6.467	0.254	0.254	0.000	0.000	0.000	0.000
5	A	12	ASN	0	0.036	0.010	9.920	-0.211	-0.211	0.000	0.000	0.000	0.000
6	A	13	CYS	0	-0.055	-0.034	12.177	0.130	0.130	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.031	0.011	15.969	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.003	-0.015	19.125	0.012	0.012	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.002	-0.009	22.592	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.004	-0.003	22.123	0.015	0.015	0.000	0.000	0.000	0.000
11	A	18	PRO	0	-0.035	-0.009	20.182	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	19	MET	0	-0.035	-0.019	23.296	0.009	0.009	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.860	0.931	25.758	-0.113	-0.113	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.007	0.003	19.999	0.012	0.012	0.000	0.000	0.000	0.000
15	A	22	SER	0	0.001	-0.025	22.883	0.012	0.012	0.000	0.000	0.000	0.000
16	A	23	PRO	0	0.020	0.022	23.462	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	24	ALA	0	0.030	0.009	25.940	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.017	0.008	29.170	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	26	THR	0	-0.001	0.003	26.150	0.006	0.006	0.000	0.000	0.000	0.000
20	A	27	ASN	0	-0.099	-0.054	29.114	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.781	-0.886	27.623	0.064	0.064	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.025	0.004	26.381	0.013	0.013	0.000	0.000	0.000	0.000
23	A	30	ASN	0	-0.059	-0.050	23.365	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.728	-0.866	21.875	0.177	0.177	0.000	0.000	0.000	0.000
25	A	32	PHE	0	-0.037	-0.005	21.550	0.033	0.033	0.000	0.000	0.000	0.000
26	A	33	ASN	0	0.008	0.011	17.989	0.002	0.002	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.026	0.027	16.737	0.053	0.053	0.000	0.000	0.000	0.000
28	A	35	SER	0	0.028	0.010	18.142	0.039	0.039	0.000	0.000	0.000	0.000
29	A	36	SER	0	-0.026	-0.038	18.506	0.036	0.036	0.000	0.000	0.000	0.000
30	A	37	GLN	0	-0.060	-0.046	17.327	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	38	GLN	0	-0.052	-0.037	13.243	0.018	0.018	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.006	0.005	14.539	0.053	0.053	0.000	0.000	0.000	0.000
33	A	40	TYR	0	-0.052	-0.022	16.867	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	41	ASN	0	0.031	0.021	17.848	0.019	0.019	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.822	0.912	19.457	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	43	LEU	0	0.040	0.020	24.278	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	44	VAL	0	-0.001	0.003	25.474	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.740	-0.860	20.696	0.031	0.031	0.000	0.000	0.000	0.000
39	A	46	PHE	0	0.031	0.005	22.907	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.830	0.910	21.296	0.194	0.194	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.036	0.012	17.677	0.012	0.012	0.000	0.000	0.000	0.000
42	A	49	GLY	0	0.006	0.010	19.516	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.780	0.874	21.754	0.210	0.210	0.000	0.000	0.000	0.000
44	A	51	ILE	0	0.056	0.030	24.843	0.010	0.010	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.817	-0.887	26.508	-0.163	-0.163	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.014	-0.002	25.536	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.863	-0.913	20.356	-0.237	-0.237	0.000	0.000	0.000	0.000
48	A	55	PRO	0	0.018	0.004	24.306	0.015	0.015	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.010	0.027	22.242	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	57	LEU	0	0.015	-0.007	21.754	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	58	ALA	0	-0.035	0.002	24.441	0.006	0.006	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.932	-0.985	25.866	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.803	0.884	26.874	0.026	0.026	0.000	0.000	0.000	0.000
54	A	61	TRP	0	-0.003	-0.015	27.867	0.009	0.009	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.779	-0.836	32.730	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	63	ILE	0	-0.047	-0.034	35.298	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	SER	0	-0.014	-0.014	38.835	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.887	-0.953	42.664	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.860	-0.899	45.053	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	67	GLY	0	0.000	-0.007	41.833	0.001	0.001	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.064	-0.041	42.160	0.002	0.002	0.000	0.000	0.000	0.000
62	A	69	VAL	0	-0.006	-0.007	40.844	0.005	0.005	0.000	0.000	0.000	0.000
63	A	70	TYR	0	-0.010	-0.002	35.200	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	71	THR	0	0.006	0.002	36.435	0.008	0.008	0.000	0.000	0.000	0.000
65	A	72	PHE	0	0.002	-0.017	30.568	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	73	TYR	0	-0.006	-0.028	31.954	0.009	0.009	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.057	-0.032	28.512	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.874	0.936	21.975	0.060	0.060	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.019	0.012	25.809	0.015	0.015	0.000	0.000	0.000	0.000
70	A	77	ASN	0	-0.052	-0.038	24.197	0.003	0.003	0.000	0.000	0.000	0.000
71	A	78	VAL	0	-0.008	0.012	20.174	0.015	0.015	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.864	0.919	19.716	-0.175	-0.175	0.000	0.000	0.000	0.000
73	A	80	PHE	0	0.001	0.004	20.305	0.008	0.008	0.000	0.000	0.000	0.000
74	A	81	HIS	0	-0.038	-0.028	15.586	0.027	0.027	0.000	0.000	0.000	0.000
75	A	82	SER	0	0.014	0.009	18.430	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	83	ASN	0	-0.009	-0.005	18.658	0.051	0.051	0.000	0.000	0.000	0.000
77	A	84	LYS	1	0.916	0.951	20.640	-0.413	-0.413	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.037	-0.013	23.195	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.020	0.009	23.421	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	87	SER	0	0.006	-0.015	23.364	0.047	0.047	0.000	0.000	0.000	0.000
81	A	88	PRO	0	-0.047	0.014	22.928	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	89	THR	0	-0.059	-0.062	25.893	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.792	0.866	27.954	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	91	PRO	0	-0.016	-0.012	25.172	0.017	0.017	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.019	0.007	24.603	0.000	0.000	0.000	0.000	0.000	0.000
86	A	93	ASN	0	-0.017	-0.045	26.551	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.043	0.004	30.223	0.004	0.004	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.823	-0.883	32.792	0.061	0.061	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.692	-0.819	28.336	0.119	0.119	0.000	0.000	0.000	0.000
90	A	97	VAL	0	-0.001	0.024	29.187	0.004	0.004	0.000	0.000	0.000	0.000
91	A	98	VAL	0	0.026	0.010	31.272	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	99	PHE	0	-0.027	-0.017	30.026	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	100	SER	0	-0.002	-0.013	29.089	0.006	0.006	0.000	0.000	0.000	0.000
94	A	101	PHE	0	0.015	0.012	30.801	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	102	GLN	0	0.017	-0.004	33.904	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.789	0.878	29.830	-0.124	-0.124	0.000	0.000	0.000	0.000
97	A	104	GLN	0	-0.044	-0.051	30.761	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.025	-0.014	36.088	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.822	-0.898	39.044	0.045	0.045	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.916	0.942	40.469	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	108	ASN	0	-0.088	-0.051	42.565	0.002	0.002	0.000	0.000	0.000	0.000
102	A	109	HIS	0	0.047	0.052	35.228	0.004	0.004	0.000	0.000	0.000	0.000
103	A	110	PRO	0	-0.011	-0.016	38.073	0.003	0.003	0.000	0.000	0.000	0.000
104	A	111	TYR	0	0.022	-0.038	31.565	0.007	0.007	0.000	0.000	0.000	0.000
105	A	112	HIS	0	-0.069	-0.008	35.255	0.003	0.003	0.000	0.000	0.000	0.000
106	A	113	ASN	0	0.029	0.006	36.903	0.000	0.000	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.028	0.017	32.667	0.002	0.002	0.000	0.000	0.000	0.000
108	A	115	SER	0	-0.068	-0.077	31.138	0.003	0.003	0.000	0.000	0.000	0.000
109	A	116	ALA	0	-0.037	-0.009	33.753	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	117	GLY	0	-0.006	0.008	33.910	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	118	THR	0	-0.002	-0.013	33.874	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	119	TYR	0	0.013	0.001	32.836	0.003	0.003	0.000	0.000	0.000	0.000
113	A	120	PHE	0	-0.011	-0.009	33.328	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	121	TYR	0	0.069	0.017	28.824	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	122	PHE	0	0.071	0.033	33.260	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	123	ASN	0	-0.032	-0.033	35.205	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	124	TRP	0	-0.055	-0.031	32.322	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.046	-0.008	33.278	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	126	ASN	0	-0.013	-0.012	36.706	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	127	LEU	0	0.041	0.039	34.535	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	128	PRO	0	-0.016	-0.011	39.159	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	129	SER	0	-0.005	0.007	42.075	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	130	ILE	0	0.000	0.008	39.651	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	131	LEU	0	-0.036	-0.009	36.938	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.843	0.927	41.155	0.001	0.001	0.000	0.000	0.000	0.000
126	A	133	SER	0	-0.050	-0.058	41.807	0.002	0.002	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.025	0.006	35.319	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.803	-0.858	38.567	0.018	0.018	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.792	0.870	36.104	-0.054	-0.054	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.034	-0.009	38.056	0.000	0.000	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.780	-0.879	36.095	0.011	0.011	0.000	0.000	0.000	0.000
132	A	139	ASP	-1	-0.819	-0.899	33.558	0.053	0.053	0.000	0.000	0.000	0.000
133	A	140	TYR	0	-0.026	-0.030	28.362	0.006	0.006	0.000	0.000	0.000	0.000
134	A	141	THR	0	-0.019	-0.007	32.773	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	142	VAL	0	0.013	0.002	32.650	0.006	0.006	0.000	0.000	0.000	0.000
136	A	143	LYS	1	0.848	0.924	35.395	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.017	-0.012	34.065	0.006	0.006	0.000	0.000	0.000	0.000
138	A	145	THR	0	0.003	0.003	38.512	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	146	LEU	0	0.008	0.017	38.689	0.004	0.004	0.000	0.000	0.000	0.000
140	A	147	ASN	0	-0.073	-0.059	42.698	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	LYS	1	0.878	0.942	44.887	0.015	0.015	0.000	0.000	0.000	0.000
142	A	149	PRO	0	0.037	0.032	43.202	0.001	0.001	0.000	0.000	0.000	0.000
143	A	150	ASN	0	0.018	-0.020	38.788	0.001	0.001	0.000	0.000	0.000	0.000
144	A	151	THR	0	0.003	0.012	37.154	0.002	0.002	0.000	0.000	0.000	0.000
145	A	152	PRO	0	-0.027	-0.011	35.529	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	153	PHE	0	0.056	0.048	34.314	0.001	0.001	0.000	0.000	0.000	0.000
147	A	154	ILE	0	0.017	0.005	31.156	0.004	0.004	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.036	-0.021	29.832	0.000	0.000	0.000	0.000	0.000	0.000
149	A	156	THR	0	0.000	-0.022	29.525	0.005	0.005	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.020	-0.006	29.137	0.010	0.010	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.001	0.015	25.551	0.008	0.008	0.000	0.000	0.000	0.000
152	A	159	MET	0	-0.072	-0.015	25.244	0.001	0.001	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.747	-0.826	22.776	0.067	0.067	0.000	0.000	0.000	0.000
154	A	161	PHE	0	0.012	0.013	25.223	0.017	0.017	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.001	0.019	27.865	0.005	0.005	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.042	-0.051	23.497	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	164	ILE	0	-0.069	-0.024	24.754	0.003	0.003	0.000	0.000	0.000	0.000
158	A	165	TYR	0	0.009	-0.025	24.418	0.019	0.019	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.014	0.003	24.833	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	167	LYS	1	0.850	0.900	26.685	-0.089	-0.089	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.797	-0.863	28.170	0.155	0.155	0.000	0.000	0.000	0.000
162	A	169	TYR	0	-0.027	-0.031	24.066	0.002	0.002	0.000	0.000	0.000	0.000
163	A	170	ALA	0	0.030	0.018	28.177	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	ASP	-1	-0.794	-0.872	30.736	0.101	0.101	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.021	-0.021	28.498	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	173	LEU	0	-0.046	-0.027	27.518	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.007	0.000	31.841	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.013	-0.002	35.315	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	176	GLN	0	-0.037	-0.022	30.617	0.006	0.006	0.000	0.000	0.000	0.000
170	A	177	GLY	0	0.013	0.014	35.289	0.003	0.003	0.000	0.000	0.000	0.000
171	A	178	LYS	1	0.863	0.947	29.462	-0.199	-0.199	0.000	0.000	0.000	0.000
172	A	179	PRO	0	0.079	0.047	31.891	0.015	0.015	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-0.766	-0.904	31.045	0.138	0.138	0.000	0.000	0.000	0.000
174	A	181	THR	0	-0.069	-0.051	26.620	0.014	0.014	0.000	0.000	0.000	0.000
175	A	182	LEU	0	-0.010	-0.001	26.273	0.024	0.024	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.785	-0.809	25.717	0.162	0.162	0.000	0.000	0.000	0.000
177	A	184	GLN	0	-0.012	-0.007	25.038	0.013	0.013	0.000	0.000	0.000	0.000
178	A	185	GLN	0	-0.033	-0.009	21.884	0.057	0.057	0.000	0.000	0.000	0.000
179	A	186	PRO	0	0.022	0.037	19.375	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	187	ILE	0	-0.013	-0.010	19.527	0.050	0.050	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.048	0.017	19.667	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	189	THR	0	0.007	-0.015	19.370	0.025	0.025	0.000	0.000	0.000	0.000
183	A	190	GLY	0	-0.002	0.019	16.596	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	191	PRO	0	0.013	0.009	11.380	0.057	0.057	0.000	0.000	0.000	0.000
185	A	192	PHE	0	-0.009	-0.016	7.034	0.145	0.145	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.017	0.018	11.805	-0.176	-0.176	0.000	0.000	0.000	0.000
187	A	194	PHE	0	0.039	0.008	12.935	0.174	0.174	0.000	0.000	0.000	0.000
188	A	195	GLN	0	-0.032	-0.022	12.447	0.129	0.129	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.009	-0.002	15.338	-0.079	-0.079	0.000	0.000	0.000	0.000
190	A	197	ASN	0	-0.051	-0.043	16.341	-0.092	-0.092	0.000	0.000	0.000	0.000
191	A	198	GLN	0	-0.006	-0.020	16.948	0.133	0.133	0.000	0.000	0.000	0.000
192	A	199	THR	0	-0.008	-0.005	17.215	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.815	-0.901	20.028	0.238	0.238	0.000	0.000	0.000	0.000
194	A	201	HIS	0	-0.045	-0.026	20.319	0.021	0.021	0.000	0.000	0.000	0.000
195	A	202	ALA	0	-0.029	-0.010	15.699	0.007	0.007	0.000	0.000	0.000	0.000
196	A	203	VAL	0	0.019	0.026	16.158	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.943	0.984	11.753	-0.648	-0.648	0.000	0.000	0.000	0.000
198	A	205	TYR	0	-0.007	-0.016	10.738	-0.142	-0.142	0.000	0.000	0.000	0.000
199	A	206	THR	0	-0.021	-0.013	8.162	0.498	0.498	0.000	0.000	0.000	0.000
200	A	207	ALA	0	-0.025	0.000	6.325	-0.568	-0.568	0.000	0.000	0.000	0.000
201	A	208	ASN	0	-0.023	-0.017	8.332	-0.135	-0.135	0.000	0.000	0.000	0.000
202	A	209	VAL	0	-0.009	-0.027	10.553	-0.131	-0.131	0.000	0.000	0.000	0.000
203	A	210	ASP	-1	-0.790	-0.879	12.018	0.071	0.071	0.000	0.000	0.000	0.000
204	A	211	TYR	0	-0.067	-0.004	12.661	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	212	TRP	0	0.016	-0.014	14.608	-0.110	-0.110	0.000	0.000	0.000	0.000
206	A	213	LYS	1	0.821	0.924	14.629	0.169	0.169	0.000	0.000	0.000	0.000
207	A	214	GLY	0	0.036	0.033	12.607	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	215	LYS	1	0.807	0.901	5.832	-1.690	-1.690	0.000	0.000	0.000	0.000
209	A	216	ALA	0	0.021	0.010	7.415	-0.328	-0.328	0.000	0.000	0.000	0.000
210	A	217	ASP	-1	-0.888	-0.937	4.237	-1.969	-1.642	-0.001	-0.191	-0.135	-0.001
211	A	218	ILE	0	-0.056	-0.016	1.874	-17.149	-17.422	11.043	-5.351	-5.419	-0.031
212	A	219	GLU	-1	-0.818	-0.918	1.834	-4.510	-8.623	10.663	-2.375	-4.176	0.030
213	A	220	ARG	1	0.926	0.970	3.524	-7.711	-6.978	0.019	-0.192	-0.560	0.002
214	A	221	LEU	0	0.016	0.025	5.711	0.148	0.148	0.000	0.000	0.000	0.000
215	A	222	ILE	0	-0.034	-0.027	8.530	-0.158	-0.158	0.000	0.000	0.000	0.000
216	A	223	PHE	0	0.004	0.010	11.220	-0.132	-0.132	0.000	0.000	0.000	0.000
217	A	224	SER	0	0.017	-0.004	14.183	0.024	0.024	0.000	0.000	0.000	0.000
218	A	225	ILE	0	-0.019	0.006	16.100	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	226	THR	0	-0.038	-0.030	18.243	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	227	PRO	0	0.061	0.042	20.818	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	228	ASP	-1	-0.846	-0.896	24.483	0.058	0.058	0.000	0.000	0.000	0.000
222	A	229	ALA	0	0.013	0.005	23.568	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.021	0.009	23.202	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	231	THR	0	-0.021	-0.036	20.922	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	232	ARG	1	0.786	0.883	19.123	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	233	TYR	0	-0.045	-0.040	18.584	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.001	-0.005	19.672	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	235	LYS	1	0.905	0.930	15.452	-0.142	-0.142	0.000	0.000	0.000	0.000
229	A	236	LEU	0	-0.025	-0.004	13.807	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	237	LYS	1	0.764	0.875	15.283	0.052	0.052	0.000	0.000	0.000	0.000
231	A	238	ALA	0	-0.022	-0.009	16.577	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	239	GLY	0	-0.030	-0.007	12.522	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	240	GLU	-1	-0.917	-0.935	11.034	0.094	0.094	0.000	0.000	0.000	0.000
234	A	242	ASP	-1	-0.762	-0.866	7.433	-0.523	-0.523	0.000	0.000	0.000	0.000
235	A	243	VAL	0	-0.013	-0.011	10.504	-0.100	-0.100	0.000	0.000	0.000	0.000
236	A	244	ILE	0	-0.010	0.004	13.383	0.062	0.062	0.000	0.000	0.000	0.000
237	A	245	ASP	-1	-0.780	-0.878	16.981	0.049	0.049	0.000	0.000	0.000	0.000
238	A	246	PHE	0	-0.032	-0.019	20.147	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	247	PRO	0	0.052	0.040	22.082	0.008	0.008	0.000	0.000	0.000	0.000
240	A	248	ASN	0	-0.032	-0.028	24.011	0.009	0.009	0.000	0.000	0.000	0.000
241	A	249	ILE	0	0.023	0.007	27.112	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	250	SER	0	0.006	-0.012	29.287	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	251	ASP	-1	-0.815	-0.897	24.979	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	252	ILE	0	0.002	0.015	24.046	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	253	ALA	0	0.009	0.005	26.244	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	254	GLN	0	-0.037	-0.021	25.475	0.000	0.000	0.000	0.000	0.000	0.000
247	A	255	MET	0	0.033	0.015	21.163	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.803	0.894	22.232	0.125	0.125	0.000	0.000	0.000	0.000
249	A	257	LYS	1	0.817	0.895	24.573	0.110	0.110	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.716	-0.817	21.032	-0.132	-0.132	0.000	0.000	0.000	0.000
251	A	259	PRO	0	0.040	0.021	20.431	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	260	GLN	0	0.021	0.011	16.354	-0.060	-0.060	0.000	0.000	0.000	0.000
253	A	261	ILE	0	-0.023	-0.003	15.520	-0.039	-0.039	0.000	0.000	0.000	0.000
254	A	262	ASN	0	-0.038	-0.018	14.220	0.024	0.024	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.013	0.002	16.931	0.002	0.002	0.000	0.000	0.000	0.000
256	A	264	LEU	0	0.010	0.017	16.645	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	265	GLU	-1	-0.769	-0.868	20.273	-0.126	-0.126	0.000	0.000	0.000	0.000
258	A	266	ARG	1	0.865	0.940	23.116	0.166	0.166	0.000	0.000	0.000	0.000
259	A	267	GLU	-1	-0.771	-0.865	26.429	-0.085	-0.085	0.000	0.000	0.000	0.000
260	A	268	GLY	0	-0.004	0.005	28.632	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	269	LEU	0	-0.006	0.004	28.595	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	ASN	0	-0.061	-0.050	31.303	0.008	0.008	0.000	0.000	0.000	0.000
263	A	271	LEU	0	-0.019	0.014	34.298	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	272	ALA	0	0.008	0.016	37.630	0.007	0.007	0.000	0.000	0.000	0.000
265	A	273	TYR	0	0.024	-0.008	39.587	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	274	ILE	0	-0.004	0.006	43.322	0.003	0.003	0.000	0.000	0.000	0.000
267	A	275	GLY	0	0.007	0.005	46.822	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	LEU	0	-0.013	-0.019	48.630	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	ASN	0	0.028	0.032	52.350	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	278	THR	0	-0.008	-0.024	54.136	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	THR	0	-0.045	-0.037	56.610	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	LYS	1	0.794	0.903	57.352	0.007	0.007	0.000	0.000	0.000	0.000
273	A	281	PRO	0	0.035	0.009	60.317	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	282	GLU	-1	-0.819	-0.890	60.858	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	283	LEU	0	-0.035	-0.021	55.176	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	284	ASN	0	-0.030	0.003	57.718	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	285	ASN	0	0.026	0.014	60.062	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	286	VAL	0	0.034	0.013	56.543	0.000	0.000	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.866	0.908	57.595	0.023	0.023	0.000	0.000	0.000	0.000
280	A	288	VAL	0	-0.012	0.009	58.242	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	289	ARG	1	0.776	0.883	53.923	0.023	0.023	0.000	0.000	0.000	0.000
282	A	290	GLN	0	0.009	-0.004	53.994	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	ALA	0	0.004	0.009	54.669	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	292	LEU	0	-0.001	-0.007	53.402	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	293	HIS	0	-0.025	-0.007	47.803	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	294	HIS	0	-0.025	-0.022	50.685	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	295	ALA	0	-0.016	0.006	53.154	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	THR	0	-0.033	-0.035	46.961	0.002	0.002	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.827	-0.908	46.176	-0.051	-0.051	0.000	0.000	0.000	0.000
290	A	298	LYS	1	0.880	0.928	42.908	0.051	0.051	0.000	0.000	0.000	0.000
291	A	299	LYS	1	0.823	0.911	40.533	0.066	0.066	0.000	0.000	0.000	0.000
292	A	300	ALA	0	0.023	0.012	41.773	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	301	ILE	0	-0.020	-0.013	41.329	0.002	0.002	0.000	0.000	0.000	0.000
294	A	302	VAL	0	0.003	-0.005	36.722	0.001	0.001	0.000	0.000	0.000	0.000
295	A	303	ASP	-1	-0.838	-0.905	37.775	-0.066	-0.066	0.000	0.000	0.000	0.000
296	A	304	ALA	0	-0.046	-0.029	38.395	0.000	0.000	0.000	0.000	0.000	0.000
297	A	305	VAL	0	-0.081	-0.027	38.023	0.004	0.004	0.000	0.000	0.000	0.000
298	A	306	TYR	0	-0.023	-0.044	33.902	0.004	0.004	0.000	0.000	0.000	0.000
299	A	307	GLN	0	-0.030	-0.006	33.512	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	308	GLY	0	0.045	0.025	32.646	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	309	GLY	0	0.009	0.000	30.195	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	310	GLY	0	-0.018	-0.027	31.070	0.007	0.007	0.000	0.000	0.000	0.000
303	A	311	THR	0	-0.069	-0.056	32.600	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	312	VAL	0	0.035	0.009	35.380	0.006	0.006	0.000	0.000	0.000	0.000
305	A	313	ALA	0	-0.049	-0.012	38.860	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	314	THR	0	0.015	0.014	39.826	0.004	0.004	0.000	0.000	0.000	0.000
307	A	315	ASN	0	0.015	0.004	39.647	0.005	0.005	0.000	0.000	0.000	0.000
308	A	316	PRO	0	-0.005	-0.010	40.163	0.000	0.000	0.000	0.000	0.000	0.000
309	A	317	PHE	0	0.026	-0.002	36.225	0.005	0.005	0.000	0.000	0.000	0.000
310	A	318	PRO	0	0.002	-0.002	32.329	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	319	ASP	-1	-0.868	-0.955	32.187	-0.130	-0.130	0.000	0.000	0.000	0.000
312	A	320	ALA	0	-0.062	-0.022	29.434	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	321	VAL	0	-0.041	-0.003	31.330	0.001	0.001	0.000	0.000	0.000	0.000
314	A	322	LEU	0	-0.015	-0.013	33.948	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	323	GLY	0	0.043	0.000	35.982	0.006	0.006	0.000	0.000	0.000	0.000
316	A	324	TYR	0	-0.009	0.032	37.018	0.005	0.005	0.000	0.000	0.000	0.000
317	A	325	ASN	0	-0.017	-0.026	38.982	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	326	PRO	0	0.019	0.008	39.665	0.003	0.003	0.000	0.000	0.000	0.000
319	A	327	HIS	1	0.871	0.945	41.529	0.069	0.069	0.000	0.000	0.000	0.000
320	A	328	LEU	0	-0.034	0.012	44.283	0.004	0.004	0.000	0.000	0.000	0.000
321	A	329	PRO	0	0.032	0.023	46.313	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	330	GLN	0	-0.048	-0.042	44.947	0.002	0.002	0.000	0.000	0.000	0.000
323	A	331	TYR	0	-0.035	-0.028	48.851	0.001	0.001	0.000	0.000	0.000	0.000
324	A	332	GLU	-1	-0.807	-0.870	49.690	-0.044	-0.044	0.000	0.000	0.000	0.000
325	A	333	PHE	0	-0.004	-0.003	49.197	0.003	0.003	0.000	0.000	0.000	0.000
326	A	334	ASN	0	-0.019	-0.014	51.131	0.001	0.001	0.000	0.000	0.000	0.000
327	A	335	LEU	0	0.043	0.011	54.375	0.002	0.002	0.000	0.000	0.000	0.000
328	A	336	GLU	-1	-0.933	-0.951	57.049	-0.031	-0.031	0.000	0.000	0.000	0.000
329	A	337	LYS	1	0.878	0.911	55.522	0.043	0.043	0.000	0.000	0.000	0.000
330	A	338	ALA	0	0.002	0.005	56.446	0.001	0.001	0.000	0.000	0.000	0.000
331	A	339	LYS	1	0.886	0.940	58.529	0.024	0.024	0.000	0.000	0.000	0.000
332	A	340	ALA	0	0.001	0.007	61.816	0.001	0.001	0.000	0.000	0.000	0.000
333	A	341	LEU	0	0.019	0.005	58.346	0.001	0.001	0.000	0.000	0.000	0.000
334	A	342	LEU	0	-0.011	-0.006	59.839	0.001	0.001	0.000	0.000	0.000	0.000
335	A	343	ALA	0	-0.014	-0.003	63.097	0.001	0.001	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.864	-0.907	64.301	-0.026	-0.026	0.000	0.000	0.000	0.000
337	A	345	ALA	0	-0.046	-0.013	63.219	0.000	0.000	0.000	0.000	0.000	0.000
338	A	346	GLY	0	0.010	0.007	65.331	0.001	0.001	0.000	0.000	0.000	0.000
339	A	347	TYR	0	-0.072	-0.064	64.540	0.001	0.001	0.000	0.000	0.000	0.000
340	A	348	PRO	0	0.025	0.009	65.615	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	349	ASN	0	-0.040	-0.016	67.181	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	350	GLY	0	0.006	0.002	63.393	0.000	0.000	0.000	0.000	0.000	0.000
343	A	351	PHE	0	-0.007	-0.014	58.627	0.001	0.001	0.000	0.000	0.000	0.000
344	A	352	GLU	-1	-0.918	-0.958	61.567	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	353	THR	0	0.001	-0.010	56.511	0.001	0.001	0.000	0.000	0.000	0.000
346	A	354	GLU	-1	-0.808	-0.892	55.335	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	355	ILE	0	-0.025	-0.009	49.561	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	356	TRP	0	-0.025	-0.038	50.082	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	VAL	0	-0.022	-0.014	45.320	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	358	GLN	0	-0.059	-0.039	38.943	0.001	0.001	0.000	0.000	0.000	0.000
351	A	359	PRO	0	-0.029	0.006	43.175	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	360	VAL	0	-0.025	-0.019	37.817	0.003	0.003	0.000	0.000	0.000	0.000
353	A	361	VAL	0	0.048	0.044	35.214	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	362	ARG	1	0.879	0.932	34.288	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	363	PRO	0	0.069	0.026	29.864	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	364	SER	0	0.026	0.027	31.945	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	365	ASN	0	0.020	-0.001	34.633	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	366	PRO	0	0.040	0.033	33.684	0.007	0.007	0.000	0.000	0.000	0.000
359	A	367	ASN	0	0.042	0.015	35.775	0.006	0.006	0.000	0.000	0.000	0.000
360	A	368	PRO	0	0.038	0.030	39.164	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	369	ARG	1	0.929	0.969	42.188	0.005	0.005	0.000	0.000	0.000	0.000
362	A	370	ARG	1	1.002	1.003	42.263	0.028	0.028	0.000	0.000	0.000	0.000
363	A	371	THR	0	-0.021	-0.019	41.820	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	372	ALA	0	0.021	0.004	44.171	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	373	GLU	-1	-0.894	-0.951	46.884	-0.016	-0.016	0.000	0.000	0.000	0.000
366	A	374	ILE	0	-0.037	-0.011	44.475	0.000	0.000	0.000	0.000	0.000	0.000
367	A	375	ILE	0	0.029	0.017	46.431	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	376	GLN	0	-0.048	-0.031	50.172	0.000	0.000	0.000	0.000	0.000	0.000
369	A	377	ALA	0	-0.023	-0.010	51.912	0.000	0.000	0.000	0.000	0.000	0.000
370	A	378	ASP	-1	-0.795	-0.895	51.956	-0.032	-0.032	0.000	0.000	0.000	0.000
371	A	379	TRP	0	0.012	-0.013	51.284	0.001	0.001	0.000	0.000	0.000	0.000
372	A	380	ALA	0	0.028	0.026	55.726	0.001	0.001	0.000	0.000	0.000	0.000
373	A	381	LYS	1	0.801	0.899	53.614	0.030	0.030	0.000	0.000	0.000	0.000
374	A	382	ILE	0	-0.001	-0.004	57.130	0.000	0.000	0.000	0.000	0.000	0.000
375	A	383	GLY	0	0.017	0.011	60.210	0.000	0.000	0.000	0.000	0.000	0.000
376	A	384	VAL	0	-0.058	-0.022	57.696	0.001	0.001	0.000	0.000	0.000	0.000
377	A	385	LYS	1	0.886	0.950	58.530	0.014	0.014	0.000	0.000	0.000	0.000
378	A	386	ALA	0	0.026	0.014	55.034	0.001	0.001	0.000	0.000	0.000	0.000
379	A	387	LYS	1	0.901	0.956	55.613	0.003	0.003	0.000	0.000	0.000	0.000
380	A	388	LEU	0	0.003	0.002	49.788	0.000	0.000	0.000	0.000	0.000	0.000
381	A	389	VAL	0	-0.029	-0.010	51.991	0.002	0.002	0.000	0.000	0.000	0.000
382	A	390	THR	0	-0.012	-0.011	48.133	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	391	HIS	0	0.057	0.040	49.101	0.002	0.002	0.000	0.000	0.000	0.000
384	A	392	GLU	-1	-0.838	-0.924	47.279	0.015	0.015	0.000	0.000	0.000	0.000
385	A	393	TRP	0	0.015	-0.012	39.875	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	394	ALA	0	0.003	0.000	44.924	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	395	ASP	-1	-0.771	-0.875	46.621	0.010	0.010	0.000	0.000	0.000	0.000
388	A	396	PHE	0	0.012	0.001	44.498	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	397	ASN	0	-0.031	-0.031	43.041	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	398	LYS	1	0.773	0.881	47.036	-0.012	-0.012	0.000	0.000	0.000	0.000
391	A	399	ARG	1	0.861	0.898	50.093	-0.009	-0.009	0.000	0.000	0.000	0.000
392	A	400	THR	0	-0.032	-0.007	48.108	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	401	ARG	1	0.923	0.977	44.908	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	402	GLU	-1	-0.800	-0.879	50.763	0.007	0.007	0.000	0.000	0.000	0.000
395	A	403	GLY	0	0.002	0.012	53.982	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	404	GLU	-1	-0.832	-0.914	55.261	0.003	0.003	0.000	0.000	0.000	0.000
397	A	405	PHE	0	-0.006	0.024	50.651	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	406	ALA	0	0.031	0.018	54.339	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	407	ALA	0	0.055	0.021	51.821	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	408	GLY	0	0.031	0.010	49.004	0.002	0.002	0.000	0.000	0.000	0.000
401	A	409	THR	0	-0.066	-0.024	43.697	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	410	TYR	0	0.029	0.017	42.775	0.003	0.003	0.000	0.000	0.000	0.000
403	A	411	GLY	0	0.042	0.007	39.036	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	412	TRP	0	-0.060	-0.024	37.974	0.007	0.007	0.000	0.000	0.000	0.000
405	A	413	THR	0	-0.037	-0.050	31.592	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	414	SER	0	-0.029	0.012	33.496	0.004	0.004	0.000	0.000	0.000	0.000
407	A	415	ARG	1	0.930	0.954	31.186	-0.011	-0.011	0.000	0.000	0.000	0.000
408	A	416	ASN	0	0.032	-0.007	29.954	0.006	0.006	0.000	0.000	0.000	0.000
409	A	417	GLY	0	0.025	0.004	30.757	-0.009	-0.009	0.000	0.000	0.000	0.000
410	A	418	ASP	-1	-0.763	-0.852	31.827	-0.060	-0.060	0.000	0.000	0.000	0.000
411	A	419	PRO	0	0.020	0.015	34.756	0.005	0.005	0.000	0.000	0.000	0.000
412	A	420	ASP	-1	-0.802	-0.886	38.078	-0.026	-0.026	0.000	0.000	0.000	0.000
413	A	421	ASN	0	-0.006	0.009	35.574	0.005	0.005	0.000	0.000	0.000	0.000
414	A	422	PHE	0	0.007	0.003	34.076	0.003	0.003	0.000	0.000	0.000	0.000
415	A	423	LEU	0	-0.002	-0.010	39.548	0.003	0.003	0.000	0.000	0.000	0.000
416	A	424	PHE	0	0.072	0.040	42.538	0.002	0.002	0.000	0.000	0.000	0.000
417	A	425	PRO	0	-0.027	-0.016	40.122	0.003	0.003	0.000	0.000	0.000	0.000
418	A	426	LEU	0	0.003	0.011	41.119	0.002	0.002	0.000	0.000	0.000	0.000
419	A	427	PHE	0	-0.011	-0.010	44.403	0.000	0.000	0.000	0.000	0.000	0.000
420	A	428	SER	0	-0.036	-0.020	47.289	0.001	0.001	0.000	0.000	0.000	0.000
421	A	429	GLN	0	0.051	0.005	49.033	0.001	0.001	0.000	0.000	0.000	0.000
422	A	430	ALA	0	-0.059	-0.023	49.005	0.002	0.002	0.000	0.000	0.000	0.000
423	A	431	ASN	0	-0.090	-0.037	45.532	0.005	0.005	0.000	0.000	0.000	0.000
424	A	432	ILE	0	-0.005	0.012	48.968	0.000	0.000	0.000	0.000	0.000	0.000
425	A	433	PRO	0	-0.006	-0.015	52.181	0.000	0.000	0.000	0.000	0.000	0.000
426	A	434	GLY	0	0.006	0.001	47.941	0.002	0.002	0.000	0.000	0.000	0.000
427	A	435	THR	0	-0.052	-0.060	42.505	0.001	0.001	0.000	0.000	0.000	0.000
428	A	436	ASN	0	-0.023	0.013	45.550	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	437	TYR	0	-0.043	-0.042	44.356	0.002	0.002	0.000	0.000	0.000	0.000
430	A	438	SER	0	0.003	0.001	48.897	0.000	0.000	0.000	0.000	0.000	0.000
431	A	439	ARG	1	0.858	0.935	50.925	0.004	0.004	0.000	0.000	0.000	0.000
432	A	440	TRP	0	0.023	0.026	49.978	0.000	0.000	0.000	0.000	0.000	0.000
433	A	441	THR	0	-0.009	-0.010	52.300	0.000	0.000	0.000	0.000	0.000	0.000
434	A	442	ASP	-1	-0.773	-0.900	53.631	-0.028	-0.028	0.000	0.000	0.000	0.000
435	A	443	GLU	-1	-0.920	-0.939	53.958	-0.020	-0.020	0.000	0.000	0.000	0.000
436	A	444	LYS	1	0.909	0.961	52.407	0.037	0.037	0.000	0.000	0.000	0.000
437	A	445	PHE	0	-0.010	-0.026	46.694	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	446	GLU	-1	-0.764	-0.848	49.734	-0.020	-0.020	0.000	0.000	0.000	0.000
439	A	447	ALA	0	0.027	0.016	50.151	0.000	0.000	0.000	0.000	0.000	0.000
440	A	448	LEU	0	-0.087	-0.028	48.240	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	449	LEU	0	0.001	0.005	44.679	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	450	ALA	0	-0.008	-0.001	45.666	0.000	0.000	0.000	0.000	0.000	0.000
443	A	451	SER	0	-0.025	-0.023	47.093	0.000	0.000	0.000	0.000	0.000	0.000
444	A	452	ALA	0	-0.014	-0.014	43.177	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	453	ALA	0	0.023	0.022	41.886	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	454	GLN	0	-0.029	-0.009	42.266	0.004	0.004	0.000	0.000	0.000	0.000
447	A	455	ILE	0	0.016	0.024	42.921	0.000	0.000	0.000	0.000	0.000	0.000
448	A	456	GLN	0	0.087	0.027	37.774	0.001	0.001	0.000	0.000	0.000	0.000
449	A	457	ASP	-1	-0.799	-0.868	38.802	-0.078	-0.078	0.000	0.000	0.000	0.000
450	A	458	THR	0	0.043	0.011	34.878	0.004	0.004	0.000	0.000	0.000	0.000
451	A	459	GLN	0	0.043	0.005	37.480	0.004	0.004	0.000	0.000	0.000	0.000
452	A	460	THR	0	-0.035	-0.030	40.308	0.002	0.002	0.000	0.000	0.000	0.000
453	A	461	ARG	1	0.767	0.838	36.609	0.055	0.055	0.000	0.000	0.000	0.000
454	A	462	ALA	0	0.000	0.002	39.148	0.002	0.002	0.000	0.000	0.000	0.000
455	A	463	LYS	1	0.899	0.944	40.951	0.078	0.078	0.000	0.000	0.000	0.000
456	A	464	LEU	0	-0.026	0.000	44.628	0.003	0.003	0.000	0.000	0.000	0.000
457	A	465	TYR	0	0.047	-0.016	40.136	0.001	0.001	0.000	0.000	0.000	0.000
458	A	466	GLN	0	-0.052	-0.027	41.371	0.003	0.003	0.000	0.000	0.000	0.000
459	A	467	GLN	0	0.010	0.002	44.837	0.004	0.004	0.000	0.000	0.000	0.000
460	A	468	ALA	0	0.020	0.022	45.975	0.002	0.002	0.000	0.000	0.000	0.000
461	A	469	VAL	0	0.014	-0.005	42.760	0.003	0.003	0.000	0.000	0.000	0.000
462	A	470	GLU	-1	-0.820	-0.926	46.223	-0.055	-0.055	0.000	0.000	0.000	0.000
463	A	471	ILE	0	-0.007	0.003	49.102	0.001	0.001	0.000	0.000	0.000	0.000
464	A	472	PHE	0	0.011	0.007	45.589	0.002	0.002	0.000	0.000	0.000	0.000
465	A	473	GLN	0	-0.007	-0.013	46.692	0.004	0.004	0.000	0.000	0.000	0.000
466	A	474	GLN	0	-0.038	-0.012	49.730	0.003	0.003	0.000	0.000	0.000	0.000
467	A	475	ASN	0	-0.009	0.005	52.707	0.004	0.004	0.000	0.000	0.000	0.000
468	A	476	SER	0	0.026	0.023	50.560	0.001	0.001	0.000	0.000	0.000	0.000
469	A	477	PRO	0	0.006	0.009	49.607	0.002	0.002	0.000	0.000	0.000	0.000
470	A	478	ILE	0	-0.015	-0.014	44.527	0.002	0.002	0.000	0.000	0.000	0.000
471	A	479	ILE	0	-0.004	0.009	46.567	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	480	PRO	0	-0.007	-0.008	42.373	0.001	0.001	0.000	0.000	0.000	0.000
473	A	481	PHE	0	-0.002	-0.011	40.258	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	482	ALA	0	0.015	0.011	37.180	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	483	HIS	1	0.850	0.935	33.564	0.076	0.076	0.000	0.000	0.000	0.000
476	A	484	SER	0	0.040	0.028	29.649	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	485	ILE	0	-0.042	-0.001	26.848	-0.006	-0.006	0.000	0.000	0.000	0.000
478	A	486	ASN	0	-0.008	0.002	24.740	0.017	0.017	0.000	0.000	0.000	0.000
479	A	487	TYR	0	0.007	-0.036	22.677	-0.015	-0.015	0.000	0.000	0.000	0.000
480	A	488	VAL	0	0.006	0.002	16.431	0.023	0.023	0.000	0.000	0.000	0.000
481	A	489	PRO	0	0.004	0.000	18.136	-0.049	-0.049	0.000	0.000	0.000	0.000
482	A	490	LEU	0	-0.004	0.011	12.797	0.021	0.021	0.000	0.000	0.000	0.000
483	A	491	ASN	0	0.038	0.015	11.134	-0.096	-0.096	0.000	0.000	0.000	0.000
484	A	492	LYS	1	0.871	0.920	11.948	0.312	0.312	0.000	0.000	0.000	0.000
485	A	493	ARG	1	0.853	0.910	3.936	0.630	0.770	-0.001	-0.021	-0.118	0.000
486	A	494	VAL	0	0.024	0.017	7.943	-0.487	-0.487	0.000	0.000	0.000	0.000
487	A	495	GLN	0	0.007	0.010	8.515	0.330	0.330	0.000	0.000	0.000	0.000
488	A	496	GLY	0	0.039	0.020	9.721	-0.091	-0.091	0.000	0.000	0.000	0.000
489	A	497	PHE	0	-0.012	0.012	11.768	0.142	0.142	0.000	0.000	0.000	0.000
490	A	498	VAL	0	0.010	0.004	13.404	0.008	0.008	0.000	0.000	0.000	0.000
491	A	499	GLN	0	-0.004	-0.010	17.070	0.035	0.035	0.000	0.000	0.000	0.000
492	A	500	ASN	0	0.059	0.032	19.421	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	501	PRO	0	-0.011	-0.005	21.294	0.009	0.009	0.000	0.000	0.000	0.000
494	A	502	PHE	0	-0.030	-0.014	24.480	0.007	0.007	0.000	0.000	0.000	0.000
495	A	503	GLY	0	-0.044	-0.018	22.925	0.016	0.016	0.000	0.000	0.000	0.000
496	A	504	TYR	0	-0.074	-0.036	20.115	0.001	0.001	0.000	0.000	0.000	0.000
497	A	505	THR	0	-0.013	-0.023	15.283	-0.048	-0.048	0.000	0.000	0.000	0.000
498	A	506	ALA	0	0.029	0.038	15.161	0.079	0.079	0.000	0.000	0.000	0.000
499	A	507	PHE	0	0.017	-0.014	9.771	-0.091	-0.091	0.000	0.000	0.000	0.000
500	A	508	TYR	0	-0.023	-0.029	9.288	-0.023	-0.023	0.000	0.000	0.000	0.000
501	A	509	GLY	0	0.012	0.019	9.170	0.014	0.014	0.000	0.000	0.000	0.000
502	A	510	VAL	0	-0.062	-0.012	7.852	-0.197	-0.197	0.000	0.000	0.000	0.000
503	A	511	SER	0	0.041	0.005	5.071	-0.299	-0.299	0.000	0.000	0.000	0.000
504	A	512	LEU	0	-0.057	-0.040	2.268	0.189	0.872	1.035	-0.425	-1.293	-0.005
505	A	513	LYS	1	0.812	0.911	4.717	-0.333	-0.133	-0.001	-0.009	-0.190	0.000
506	A	514	LEU	0	0.019	0.008	5.814	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ASN)