FMO DATABASE

FMODB ID: 5271Z

Calculation Name: 5T94-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T94

Chain ID: A

ChEMBL ID:

UniProt ID: Q02821

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	454
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8514378.540241
FMO2-HF: Nuclear repulsion	8337282.684106
FMO2-HF: Total energy	-177095.856135
FMO2-MP2: Total energy	-177609.64497

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:2:VAL)

Summations of interaction energy for fragment #1(A:2: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.
0.187	2.023	-0.023	-0.938	-0.875	0.003

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.007

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	4	ARG	1	0.972	0.996	3.808	0.454	2.290	-0.023	-0.938	-0.875	0.003
4	A	5	THR	0	0.023	0.006	6.092	-0.033	-0.033	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.012	0.014	9.239	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	16	HIS	0	0.034	0.004	23.686	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.972	0.994	27.282	-0.128	-0.128	0.000	0.000	0.000	0.000
8	A	18	ALA	0	0.011	0.012	29.575	0.004	0.004	0.000	0.000	0.000	0.000
9	A	19	LYS	1	0.947	0.964	28.299	-0.106	-0.106	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.974	0.979	32.108	-0.076	-0.076	0.000	0.000	0.000	0.000
11	A	21	MET	0	0.026	0.000	35.882	0.000	0.000	0.000	0.000	0.000	0.000
12	A	22	SER	0	0.013	0.030	38.645	0.000	0.000	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.977	0.990	42.423	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	24	THR	0	-0.008	-0.010	44.496	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	25	HIS	0	0.043	0.031	47.107	0.002	0.002	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.009	0.004	46.397	0.001	0.001	0.000	0.000	0.000	0.000
17	A	27	SER	0	-0.035	-0.025	47.484	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	28	HIS	0	0.014	-0.002	48.974	0.000	0.000	0.000	0.000	0.000	0.000
19	A	29	ILE	0	-0.050	-0.001	49.930	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	30	ILE	0	-0.017	-0.014	53.249	0.001	0.001	0.000	0.000	0.000	0.000
21	A	31	ASN	0	-0.057	-0.035	55.986	0.000	0.000	0.000	0.000	0.000	0.000
22	A	32	ALA	0	0.055	0.027	53.273	0.001	0.001	0.000	0.000	0.000	0.000
23	A	33	GLN	0	0.058	0.011	55.139	0.000	0.000	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.954	-0.991	51.437	0.039	0.039	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.862	-0.930	56.007	0.033	0.033	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.006	-0.040	58.315	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	37	LYS	1	0.950	0.983	55.256	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	38	HIS	0	-0.038	-0.017	59.697	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	39	MET	0	-0.036	-0.005	61.869	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	40	TYR	0	0.012	0.011	64.201	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.032	0.008	60.411	0.000	0.000	0.000	0.000	0.000	0.000
32	A	42	SER	0	0.009	0.014	63.655	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	VAL	0	-0.007	-0.011	60.215	0.001	0.001	0.000	0.000	0.000	0.000
34	A	44	GLN	0	-0.028	-0.014	62.198	0.001	0.001	0.000	0.000	0.000	0.000
35	A	45	PRO	0	0.008	0.008	64.471	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.043	-0.005	67.473	0.000	0.000	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.823	-0.890	70.906	0.022	0.022	0.000	0.000	0.000	0.000
38	A	48	ILE	0	0.015	0.001	72.391	0.000	0.000	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.010	-0.003	76.182	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	50	CYS	0	-0.031	-0.012	79.651	0.000	0.000	0.000	0.000	0.000	0.000
41	A	51	TRP	0	-0.083	-0.041	80.535	0.000	0.000	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.076	0.032	85.000	0.000	0.000	0.000	0.000	0.000	0.000
43	A	53	THR	0	0.034	-0.001	87.739	0.000	0.000	0.000	0.000	0.000	0.000
44	A	54	GLY	0	-0.064	-0.028	87.220	0.000	0.000	0.000	0.000	0.000	0.000
45	A	55	SER	0	-0.042	-0.034	88.052	0.000	0.000	0.000	0.000	0.000	0.000
46	A	56	MET	0	-0.023	-0.019	87.063	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	CYS	0	-0.026	-0.008	84.522	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.728	-0.846	82.904	0.015	0.015	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.033	-0.015	82.088	0.001	0.001	0.000	0.000	0.000	0.000
50	A	60	GLY	0	0.013	0.018	81.110	0.000	0.000	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.001	-0.006	81.633	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.028	0.019	84.307	0.000	0.000	0.000	0.000	0.000	0.000
53	A	63	PRO	0	0.050	0.021	85.886	0.000	0.000	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.006	-0.011	88.780	0.000	0.000	0.000	0.000	0.000	0.000
55	A	65	ALA	0	0.097	0.025	91.209	0.000	0.000	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.918	0.964	92.656	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	67	ASN	0	-0.064	-0.051	87.449	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	LYS	1	0.914	0.969	88.864	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.837	-0.904	90.462	0.013	0.013	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.080	-0.033	86.848	0.000	0.000	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.889	0.949	89.003	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	72	ARG	1	0.863	0.937	87.958	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.013	0.020	82.450	0.000	0.000	0.000	0.000	0.000	0.000
64	A	74	ARG	1	0.933	0.981	84.041	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.015	0.016	78.151	0.000	0.000	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.016	-0.020	78.429	0.000	0.000	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.011	-0.004	78.434	0.001	0.001	0.000	0.000	0.000	0.000
68	A	78	PHE	0	0.006	-0.008	78.386	0.000	0.000	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.079	-0.027	73.747	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	PRO	0	0.014	0.020	73.575	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	ARG	1	0.872	0.897	70.214	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.877	-0.930	69.777	0.024	0.024	0.000	0.000	0.000	0.000
73	A	83	GLU	-1	-0.957	-0.977	69.043	0.023	0.023	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.049	-0.018	69.015	0.000	0.000	0.000	0.000	0.000	0.000
75	A	85	LYS	1	0.797	0.891	63.563	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.047	0.013	67.209	0.001	0.001	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.041	-0.010	63.391	0.000	0.000	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.011	-0.052	66.110	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	PHE	0	-0.023	-0.023	68.132	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	ALA	0	-0.037	0.003	70.632	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	VAL	0	-0.028	-0.017	72.567	0.000	0.000	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.026	0.023	76.352	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	GLY	0	0.029	0.016	77.942	0.000	0.000	0.000	0.000	0.000	0.000
84	A	94	MET	0	-0.015	-0.024	81.457	0.000	0.000	0.000	0.000	0.000	0.000
85	A	95	HIS	0	-0.008	-0.009	75.886	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	THR	0	-0.029	0.010	76.254	0.000	0.000	0.000	0.000	0.000	0.000
87	A	97	LEU	0	-0.001	0.000	71.132	0.000	0.000	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.040	0.004	70.393	0.000	0.000	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.002	0.018	63.647	0.000	0.000	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.717	-0.838	65.228	0.026	0.026	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.786	-0.893	61.258	0.031	0.031	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.879	-0.933	59.025	0.035	0.035	0.000	0.000	0.000	0.000
93	A	103	SER	0	-0.088	-0.035	60.603	0.000	0.000	0.000	0.000	0.000	0.000
94	A	104	ASN	0	-0.018	-0.028	62.582	0.000	0.000	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.000	0.000	65.773	0.000	0.000	0.000	0.000	0.000	0.000
96	A	106	TRP	0	-0.002	-0.011	68.392	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	107	SER	0	-0.040	-0.033	71.949	0.000	0.000	0.000	0.000	0.000	0.000
98	A	108	TRP	0	0.016	0.006	74.754	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.073	0.029	78.782	0.000	0.000	0.000	0.000	0.000	0.000
100	A	110	CYS	0	-0.005	0.032	81.575	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	ASN	0	-0.037	-0.047	79.161	0.001	0.001	0.000	0.000	0.000	0.000
102	A	112	ASP	-1	-0.866	-0.937	82.183	0.014	0.014	0.000	0.000	0.000	0.000
103	A	113	VAL	0	-0.094	-0.057	80.766	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	GLY	0	-0.007	-0.010	78.586	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	ALA	0	0.057	0.027	76.764	0.001	0.001	0.000	0.000	0.000	0.000
106	A	116	LEU	0	-0.004	0.023	75.816	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	GLY	0	-0.017	0.005	73.267	0.001	0.001	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.885	0.917	73.305	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.844	-0.912	75.660	0.015	0.015	0.000	0.000	0.000	0.000
110	A	120	THR	0	0.008	0.020	78.664	0.000	0.000	0.000	0.000	0.000	0.000
111	A	121	SER	0	0.012	0.016	81.974	0.000	0.000	0.000	0.000	0.000	0.000
112	A	122	ASN	0	-0.044	-0.022	83.435	0.000	0.000	0.000	0.000	0.000	0.000
113	A	141	GLY	0	-0.024	-0.026	93.183	0.000	0.000	0.000	0.000	0.000	0.000
114	A	142	ASP	-1	-0.902	-0.938	93.713	0.012	0.012	0.000	0.000	0.000	0.000
115	A	143	LEU	0	-0.077	-0.015	87.794	0.000	0.000	0.000	0.000	0.000	0.000
116	A	144	ASN	0	0.040	0.001	85.635	0.000	0.000	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.888	-0.915	84.458	0.016	0.016	0.000	0.000	0.000	0.000
118	A	146	LEU	0	0.025	0.031	80.411	0.001	0.001	0.000	0.000	0.000	0.000
119	A	147	GLU	-1	-0.837	-0.919	81.157	0.015	0.015	0.000	0.000	0.000	0.000
120	A	148	SER	0	-0.034	-0.053	82.271	0.000	0.000	0.000	0.000	0.000	0.000
121	A	149	THR	0	-0.045	-0.032	81.080	0.000	0.000	0.000	0.000	0.000	0.000
122	A	150	PRO	0	-0.030	-0.009	76.409	0.000	0.000	0.000	0.000	0.000	0.000
123	A	151	ALA	0	0.004	0.007	75.097	0.000	0.000	0.000	0.000	0.000	0.000
124	A	152	LYS	1	0.847	0.928	68.155	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	153	ILE	0	-0.019	0.010	69.759	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	154	PRO	0	-0.008	-0.010	69.129	0.001	0.001	0.000	0.000	0.000	0.000
127	A	155	ARG	1	0.935	0.951	59.231	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	156	GLU	-1	-0.966	-0.983	64.169	0.023	0.023	0.000	0.000	0.000	0.000
129	A	157	SER	0	0.008	0.012	65.077	0.000	0.000	0.000	0.000	0.000	0.000
130	A	158	PHE	0	-0.030	-0.022	62.907	0.000	0.000	0.000	0.000	0.000	0.000
131	A	159	PRO	0	0.045	0.019	60.215	0.001	0.001	0.000	0.000	0.000	0.000
132	A	160	PRO	0	0.020	0.008	57.526	0.001	0.001	0.000	0.000	0.000	0.000
133	A	161	LEU	0	-0.041	-0.014	57.105	0.001	0.001	0.000	0.000	0.000	0.000
134	A	162	ALA	0	-0.053	-0.025	57.562	0.001	0.001	0.000	0.000	0.000	0.000
135	A	163	GLU	-1	-0.956	-0.964	53.563	0.035	0.035	0.000	0.000	0.000	0.000
136	A	164	GLY	0	-0.054	-0.013	52.770	0.002	0.002	0.000	0.000	0.000	0.000
137	A	165	HIS	0	-0.021	-0.011	51.764	0.001	0.001	0.000	0.000	0.000	0.000
138	A	166	LYS	1	0.861	0.918	55.687	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	167	VAL	0	0.000	0.007	58.311	0.000	0.000	0.000	0.000	0.000	0.000
140	A	168	VAL	0	-0.052	-0.029	57.713	0.000	0.000	0.000	0.000	0.000	0.000
141	A	169	GLN	0	0.016	0.008	61.010	0.000	0.000	0.000	0.000	0.000	0.000
142	A	170	LEU	0	-0.003	0.007	64.534	0.000	0.000	0.000	0.000	0.000	0.000
143	A	171	ALA	0	-0.013	-0.022	67.884	0.000	0.000	0.000	0.000	0.000	0.000
144	A	172	ALA	0	0.011	0.005	70.680	0.000	0.000	0.000	0.000	0.000	0.000
145	A	173	THR	0	-0.019	-0.010	74.281	0.000	0.000	0.000	0.000	0.000	0.000
146	A	174	ASP	-1	-0.808	-0.902	76.995	0.015	0.015	0.000	0.000	0.000	0.000
147	A	175	ASN	0	-0.051	-0.029	79.507	0.000	0.000	0.000	0.000	0.000	0.000
148	A	176	MET	0	-0.052	-0.002	71.236	0.000	0.000	0.000	0.000	0.000	0.000
149	A	177	SER	0	0.024	0.015	72.368	0.000	0.000	0.000	0.000	0.000	0.000
150	A	178	CYS	0	-0.049	-0.031	68.052	0.000	0.000	0.000	0.000	0.000	0.000
151	A	179	ALA	0	0.023	0.014	65.332	0.000	0.000	0.000	0.000	0.000	0.000
152	A	180	LEU	0	-0.003	0.011	60.457	0.000	0.000	0.000	0.000	0.000	0.000
153	A	181	PHE	0	0.046	0.008	58.411	0.000	0.000	0.000	0.000	0.000	0.000
154	A	182	SER	0	0.016	0.000	54.738	0.000	0.000	0.000	0.000	0.000	0.000
155	A	183	ASN	0	-0.053	-0.035	53.810	0.000	0.000	0.000	0.000	0.000	0.000
156	A	184	GLY	0	0.008	0.014	54.773	0.000	0.000	0.000	0.000	0.000	0.000
157	A	185	GLU	-1	-0.871	-0.902	57.076	0.027	0.027	0.000	0.000	0.000	0.000
158	A	186	VAL	0	0.010	-0.008	59.479	0.000	0.000	0.000	0.000	0.000	0.000
159	A	187	TYR	0	0.035	0.010	61.304	0.000	0.000	0.000	0.000	0.000	0.000
160	A	188	ALA	0	0.002	-0.003	65.804	0.000	0.000	0.000	0.000	0.000	0.000
161	A	189	TRP	0	-0.052	-0.024	68.124	0.000	0.000	0.000	0.000	0.000	0.000
162	A	190	GLY	0	0.065	0.053	72.887	0.000	0.000	0.000	0.000	0.000	0.000
163	A	191	THR	0	-0.116	-0.077	76.569	0.000	0.000	0.000	0.000	0.000	0.000
164	A	192	PHE	0	0.064	0.030	73.302	0.000	0.000	0.000	0.000	0.000	0.000
165	A	193	ARG	1	0.898	0.944	79.413	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	194	CYS	0	-0.068	-0.025	83.133	0.000	0.000	0.000	0.000	0.000	0.000
167	A	195	ASN	0	-0.026	-0.028	84.853	0.000	0.000	0.000	0.000	0.000	0.000
168	A	196	GLU	-1	-0.893	-0.932	88.272	0.011	0.011	0.000	0.000	0.000	0.000
169	A	197	GLY	0	0.048	0.018	88.507	0.000	0.000	0.000	0.000	0.000	0.000
170	A	198	ILE	0	-0.018	-0.011	82.630	0.000	0.000	0.000	0.000	0.000	0.000
171	A	199	LEU	0	-0.007	0.003	79.633	0.000	0.000	0.000	0.000	0.000	0.000
172	A	200	GLY	0	-0.037	-0.034	79.349	0.000	0.000	0.000	0.000	0.000	0.000
173	A	201	PHE	0	0.030	0.038	71.026	0.000	0.000	0.000	0.000	0.000	0.000
174	A	202	TYR	0	0.032	-0.008	67.715	0.000	0.000	0.000	0.000	0.000	0.000
175	A	203	GLN	0	-0.010	-0.005	69.450	0.000	0.000	0.000	0.000	0.000	0.000
176	A	204	ASP	-1	-0.858	-0.919	74.371	0.014	0.014	0.000	0.000	0.000	0.000
177	A	205	LYS	1	0.912	0.962	69.118	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	206	ILE	0	-0.006	0.008	73.050	0.000	0.000	0.000	0.000	0.000	0.000
179	A	207	LYS	1	0.824	0.910	76.187	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	208	ILE	0	0.050	0.002	78.631	0.000	0.000	0.000	0.000	0.000	0.000
181	A	209	GLN	0	-0.032	0.008	71.715	0.000	0.000	0.000	0.000	0.000	0.000
182	A	210	LYS	1	0.921	0.942	75.598	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	211	THR	0	0.012	0.014	70.690	0.000	0.000	0.000	0.000	0.000	0.000
184	A	212	PRO	0	-0.019	-0.003	68.088	0.000	0.000	0.000	0.000	0.000	0.000
185	A	213	TRP	0	0.018	0.006	67.941	0.000	0.000	0.000	0.000	0.000	0.000
186	A	214	LYS	1	0.859	0.928	59.121	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	215	VAL	0	-0.015	-0.009	65.020	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	216	PRO	0	-0.058	-0.018	62.644	0.001	0.001	0.000	0.000	0.000	0.000
189	A	217	THR	0	0.033	0.005	57.714	0.000	0.000	0.000	0.000	0.000	0.000
190	A	218	PHE	0	-0.008	-0.009	60.993	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	219	SER	0	-0.014	-0.033	59.238	0.000	0.000	0.000	0.000	0.000	0.000
192	A	220	LYS	1	0.879	0.950	51.616	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	221	TYR	0	-0.073	-0.038	52.833	0.002	0.002	0.000	0.000	0.000	0.000
194	A	222	ASN	0	-0.016	-0.011	52.381	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	223	ILE	0	-0.012	-0.018	56.579	0.000	0.000	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.041	-0.044	57.248	0.001	0.001	0.000	0.000	0.000	0.000
197	A	225	GLN	0	0.020	0.015	59.960	0.000	0.000	0.000	0.000	0.000	0.000
198	A	226	LEU	0	-0.031	-0.023	63.644	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	227	ALA	0	0.027	0.007	67.039	0.000	0.000	0.000	0.000	0.000	0.000
200	A	228	PRO	0	-0.046	-0.018	70.483	0.000	0.000	0.000	0.000	0.000	0.000
201	A	229	GLY	0	0.077	0.044	73.402	0.000	0.000	0.000	0.000	0.000	0.000
202	A	230	LYS	1	0.837	0.908	76.916	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	231	ASP	-1	-0.769	-0.892	79.126	0.015	0.015	0.000	0.000	0.000	0.000
204	A	232	HIS	0	-0.069	-0.033	74.633	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	233	ILE	0	0.029	0.012	69.791	0.000	0.000	0.000	0.000	0.000	0.000
206	A	234	LEU	0	-0.042	-0.016	69.564	0.000	0.000	0.000	0.000	0.000	0.000
207	A	235	PHE	0	0.013	-0.012	64.710	0.000	0.000	0.000	0.000	0.000	0.000
208	A	236	LEU	0	0.053	0.032	61.918	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	237	ASP	-1	-0.744	-0.845	58.560	0.026	0.026	0.000	0.000	0.000	0.000
210	A	238	GLU	-1	-0.808	-0.906	52.739	0.034	0.034	0.000	0.000	0.000	0.000
211	A	239	GLU	-1	-0.892	-0.921	56.474	0.025	0.025	0.000	0.000	0.000	0.000
212	A	240	GLY	0	-0.012	0.002	57.347	0.000	0.000	0.000	0.000	0.000	0.000
213	A	241	MET	0	-0.075	-0.033	60.748	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	242	VAL	0	0.015	0.008	62.921	0.000	0.000	0.000	0.000	0.000	0.000
215	A	243	PHE	0	-0.049	-0.039	61.790	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	244	ALA	0	0.009	0.011	67.548	0.000	0.000	0.000	0.000	0.000	0.000
217	A	245	TRP	0	-0.019	-0.007	69.649	0.000	0.000	0.000	0.000	0.000	0.000
218	A	246	GLY	0	0.073	0.037	72.503	0.000	0.000	0.000	0.000	0.000	0.000
219	A	247	ASN	0	0.001	-0.021	76.115	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	248	GLY	0	0.020	-0.004	78.691	0.000	0.000	0.000	0.000	0.000	0.000
221	A	249	GLN	0	-0.051	-0.018	79.888	0.000	0.000	0.000	0.000	0.000	0.000
222	A	250	GLN	0	0.031	0.029	82.620	0.000	0.000	0.000	0.000	0.000	0.000
223	A	251	ASN	0	-0.052	-0.040	79.789	0.000	0.000	0.000	0.000	0.000	0.000
224	A	252	GLN	0	0.141	0.068	77.297	0.000	0.000	0.000	0.000	0.000	0.000
225	A	253	LEU	0	-0.069	-0.032	74.351	0.000	0.000	0.000	0.000	0.000	0.000
226	A	254	GLY	0	0.066	0.043	73.847	0.000	0.000	0.000	0.000	0.000	0.000
227	A	255	ARG	1	0.867	0.923	73.322	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	256	LYS	1	0.975	0.986	76.454	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	257	VAL	0	-0.015	0.008	77.709	0.000	0.000	0.000	0.000	0.000	0.000
230	A	258	MET	0	-0.005	0.003	80.153	0.000	0.000	0.000	0.000	0.000	0.000
231	A	259	GLU	-1	-0.761	-0.870	82.129	0.011	0.011	0.000	0.000	0.000	0.000
232	A	260	ARG	1	0.954	0.981	83.055	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	261	PHE	0	-0.006	-0.006	77.803	0.000	0.000	0.000	0.000	0.000	0.000
234	A	262	ARG	1	0.896	0.916	78.134	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	263	LEU	0	0.018	0.002	78.027	0.000	0.000	0.000	0.000	0.000	0.000
236	A	264	LYS	1	0.855	0.917	74.246	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	265	THR	0	-0.077	-0.031	73.295	0.000	0.000	0.000	0.000	0.000	0.000
238	A	266	LEU	0	-0.012	0.015	73.655	0.000	0.000	0.000	0.000	0.000	0.000
239	A	267	ASP	-1	-0.760	-0.881	69.072	0.017	0.017	0.000	0.000	0.000	0.000
240	A	268	PRO	0	0.009	0.004	66.613	0.000	0.000	0.000	0.000	0.000	0.000
241	A	269	ARG	1	0.825	0.913	67.227	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	270	PRO	0	0.028	0.024	65.250	0.000	0.000	0.000	0.000	0.000	0.000
243	A	271	PHE	0	-0.024	-0.015	67.848	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	272	GLY	0	-0.040	-0.020	67.780	0.000	0.000	0.000	0.000	0.000	0.000
245	A	273	LEU	0	0.000	0.017	67.653	0.000	0.000	0.000	0.000	0.000	0.000
246	A	274	ARG	1	0.954	0.964	62.640	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	275	HIS	0	0.007	0.007	59.030	0.000	0.000	0.000	0.000	0.000	0.000
248	A	276	VAL	0	0.006	0.001	62.092	0.000	0.000	0.000	0.000	0.000	0.000
249	A	277	LYS	1	0.812	0.900	57.214	-0.029	-0.029	0.000	0.000	0.000	0.000
250	A	278	TYR	0	0.043	0.035	62.697	0.001	0.001	0.000	0.000	0.000	0.000
251	A	279	ILE	0	-0.038	-0.002	65.585	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	280	ALA	0	0.026	0.008	68.468	0.000	0.000	0.000	0.000	0.000	0.000
253	A	281	SER	0	0.010	-0.013	71.682	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	282	GLY	0	0.031	0.044	74.860	0.000	0.000	0.000	0.000	0.000	0.000
255	A	283	GLU	-1	-0.763	-0.857	78.061	0.015	0.015	0.000	0.000	0.000	0.000
256	A	284	ASN	0	-0.024	-0.036	80.303	0.000	0.000	0.000	0.000	0.000	0.000
257	A	285	HIS	0	-0.008	0.013	79.205	0.000	0.000	0.000	0.000	0.000	0.000
258	A	286	CYS	0	-0.047	-0.015	73.780	0.000	0.000	0.000	0.000	0.000	0.000
259	A	287	PHE	0	0.040	0.008	73.041	0.000	0.000	0.000	0.000	0.000	0.000
260	A	288	ALA	0	-0.005	-0.008	68.594	0.001	0.001	0.000	0.000	0.000	0.000
261	A	289	LEU	0	-0.009	0.010	66.006	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	290	THR	0	0.016	-0.015	64.952	0.001	0.001	0.000	0.000	0.000	0.000
263	A	291	LYS	1	0.985	0.988	57.803	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	292	ASP	-1	-0.897	-0.919	61.963	0.021	0.021	0.000	0.000	0.000	0.000
265	A	293	ASN	0	0.011	0.014	63.875	0.000	0.000	0.000	0.000	0.000	0.000
266	A	294	LYS	1	0.849	0.915	66.220	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	295	LEU	0	0.053	0.036	68.945	0.000	0.000	0.000	0.000	0.000	0.000
268	A	296	VAL	0	-0.031	-0.014	70.850	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	297	SER	0	0.017	0.009	73.378	0.000	0.000	0.000	0.000	0.000	0.000
270	A	298	TRP	0	-0.041	-0.043	71.227	0.000	0.000	0.000	0.000	0.000	0.000
271	A	299	GLY	0	0.022	0.023	77.895	0.000	0.000	0.000	0.000	0.000	0.000
272	A	300	LEU	0	-0.012	-0.015	80.235	0.000	0.000	0.000	0.000	0.000	0.000
273	A	301	ASN	0	0.024	-0.001	83.232	0.001	0.001	0.000	0.000	0.000	0.000
274	A	302	GLN	0	0.012	0.005	85.204	0.000	0.000	0.000	0.000	0.000	0.000
275	A	303	PHE	0	0.004	-0.004	87.627	0.000	0.000	0.000	0.000	0.000	0.000
276	A	304	GLY	0	0.064	0.031	85.848	0.000	0.000	0.000	0.000	0.000	0.000
277	A	305	GLN	0	0.071	0.052	82.848	0.000	0.000	0.000	0.000	0.000	0.000
278	A	306	CYS	0	-0.039	0.003	79.750	0.000	0.000	0.000	0.000	0.000	0.000
279	A	307	GLY	0	0.047	0.023	79.617	0.000	0.000	0.000	0.000	0.000	0.000
280	A	308	VAL	0	-0.077	-0.044	78.664	0.000	0.000	0.000	0.000	0.000	0.000
281	A	309	SER	0	0.024	0.002	81.307	0.000	0.000	0.000	0.000	0.000	0.000
282	A	310	GLU	-1	-0.896	-0.949	84.796	0.012	0.012	0.000	0.000	0.000	0.000
283	A	311	ASP	-1	-0.886	-0.937	87.832	0.011	0.011	0.000	0.000	0.000	0.000
284	A	312	VAL	0	-0.047	-0.033	89.229	0.000	0.000	0.000	0.000	0.000	0.000
285	A	313	GLU	-1	-0.923	-0.940	90.796	0.010	0.010	0.000	0.000	0.000	0.000
286	A	314	ASP	-1	-0.935	-0.947	88.235	0.011	0.011	0.000	0.000	0.000	0.000
287	A	315	GLY	0	0.033	0.022	87.281	0.000	0.000	0.000	0.000	0.000	0.000
288	A	316	ALA	0	-0.012	-0.009	87.637	0.000	0.000	0.000	0.000	0.000	0.000
289	A	317	LEU	0	-0.080	-0.055	84.035	0.000	0.000	0.000	0.000	0.000	0.000
290	A	318	VAL	0	0.020	0.026	79.286	0.000	0.000	0.000	0.000	0.000	0.000
291	A	319	THR	0	-0.034	-0.019	79.962	0.000	0.000	0.000	0.000	0.000	0.000
292	A	320	LYS	1	0.929	0.956	74.551	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	321	PRO	0	-0.001	0.000	72.786	0.000	0.000	0.000	0.000	0.000	0.000
294	A	322	LYS	1	0.880	0.944	75.388	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	323	ARG	1	0.927	0.965	70.074	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	324	LEU	0	0.007	0.005	75.056	0.000	0.000	0.000	0.000	0.000	0.000
297	A	325	ALA	0	-0.038	-0.023	75.305	0.000	0.000	0.000	0.000	0.000	0.000
298	A	326	LEU	0	0.001	0.008	73.337	0.000	0.000	0.000	0.000	0.000	0.000
299	A	327	PRO	0	0.037	0.006	75.331	0.000	0.000	0.000	0.000	0.000	0.000
300	A	328	ASP	-1	-0.891	-0.940	71.642	0.017	0.017	0.000	0.000	0.000	0.000
301	A	329	ASN	0	-0.085	-0.041	70.373	0.000	0.000	0.000	0.000	0.000	0.000
302	A	330	VAL	0	-0.010	0.011	70.437	0.001	0.001	0.000	0.000	0.000	0.000
303	A	331	VAL	0	0.000	-0.008	65.125	0.000	0.000	0.000	0.000	0.000	0.000
304	A	332	ILE	0	-0.021	-0.015	68.408	0.000	0.000	0.000	0.000	0.000	0.000
305	A	333	ARG	1	0.925	0.980	67.280	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	334	SER	0	0.005	-0.009	67.835	0.001	0.001	0.000	0.000	0.000	0.000
307	A	335	ILE	0	-0.044	-0.024	70.410	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	336	ALA	0	-0.014	0.015	73.282	0.000	0.000	0.000	0.000	0.000	0.000
309	A	337	ALA	0	-0.002	-0.009	75.933	0.000	0.000	0.000	0.000	0.000	0.000
310	A	338	GLY	0	0.098	0.071	78.921	0.000	0.000	0.000	0.000	0.000	0.000
311	A	339	GLU	-1	-0.922	-0.957	81.794	0.013	0.013	0.000	0.000	0.000	0.000
312	A	340	HIS	0	-0.007	-0.011	84.398	0.000	0.000	0.000	0.000	0.000	0.000
313	A	341	HIS	0	0.006	0.008	83.276	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	342	SER	0	-0.023	-0.034	78.948	0.000	0.000	0.000	0.000	0.000	0.000
315	A	343	LEU	0	-0.012	-0.005	78.333	0.000	0.000	0.000	0.000	0.000	0.000
316	A	344	ILE	0	-0.006	-0.015	73.683	0.001	0.001	0.000	0.000	0.000	0.000
317	A	345	LEU	0	-0.009	0.016	72.398	0.000	0.000	0.000	0.000	0.000	0.000
318	A	346	SER	0	0.020	-0.021	71.483	0.001	0.001	0.000	0.000	0.000	0.000
319	A	347	GLN	0	0.003	-0.022	65.696	0.000	0.000	0.000	0.000	0.000	0.000
320	A	348	ASP	-1	-0.850	-0.895	69.254	0.020	0.020	0.000	0.000	0.000	0.000
321	A	349	GLY	0	0.026	0.008	71.517	0.000	0.000	0.000	0.000	0.000	0.000
322	A	350	ASP	-1	-0.799	-0.875	73.915	0.017	0.017	0.000	0.000	0.000	0.000
323	A	351	LEU	0	0.003	-0.005	75.665	0.000	0.000	0.000	0.000	0.000	0.000
324	A	352	TYR	0	-0.005	-0.004	75.877	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	353	SER	0	-0.011	-0.002	79.307	0.000	0.000	0.000	0.000	0.000	0.000
326	A	354	CYS	0	0.008	0.008	81.578	0.000	0.000	0.000	0.000	0.000	0.000
327	A	355	GLY	0	0.034	0.005	83.677	0.000	0.000	0.000	0.000	0.000	0.000
328	A	356	ARG	1	0.822	0.894	86.267	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	357	LEU	0	0.038	0.004	89.297	0.000	0.000	0.000	0.000	0.000	0.000
330	A	358	ASP	-1	-0.827	-0.860	91.962	0.011	0.011	0.000	0.000	0.000	0.000
331	A	359	MET	0	-0.006	0.007	91.256	0.000	0.000	0.000	0.000	0.000	0.000
332	A	360	PHE	0	0.016	0.009	91.225	0.000	0.000	0.000	0.000	0.000	0.000
333	A	361	GLU	-1	-0.712	-0.850	86.469	0.013	0.013	0.000	0.000	0.000	0.000
334	A	362	VAL	0	-0.036	-0.015	85.260	0.000	0.000	0.000	0.000	0.000	0.000
335	A	363	GLY	0	-0.003	0.009	85.545	0.000	0.000	0.000	0.000	0.000	0.000
336	A	364	ILE	0	-0.017	-0.014	86.159	0.000	0.000	0.000	0.000	0.000	0.000
337	A	365	PRO	0	0.001	0.000	89.096	0.000	0.000	0.000	0.000	0.000	0.000
338	A	366	LYS	1	0.874	0.907	92.519	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	367	ASP	-1	-0.949	-0.978	94.096	0.012	0.012	0.000	0.000	0.000	0.000
340	A	368	ASN	0	-0.038	-0.015	88.610	0.000	0.000	0.000	0.000	0.000	0.000
341	A	369	LEU	0	-0.027	0.003	90.515	0.000	0.000	0.000	0.000	0.000	0.000
342	A	370	PRO	0	-0.011	-0.002	87.929	0.000	0.000	0.000	0.000	0.000	0.000
343	A	371	GLU	-1	-0.921	-0.982	90.461	0.011	0.011	0.000	0.000	0.000	0.000
344	A	372	TYR	0	0.011	0.001	85.373	0.000	0.000	0.000	0.000	0.000	0.000
345	A	373	THR	0	-0.096	-0.043	90.697	0.000	0.000	0.000	0.000	0.000	0.000
346	A	374	TYR	0	-0.030	-0.047	92.164	0.000	0.000	0.000	0.000	0.000	0.000
347	A	375	LYS	1	0.908	0.950	93.911	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	376	ASP	-1	-0.733	-0.856	97.631	0.010	0.010	0.000	0.000	0.000	0.000
349	A	377	VAL	0	0.014	-0.008	99.011	0.000	0.000	0.000	0.000	0.000	0.000
350	A	378	HIS	0	-0.063	-0.027	102.260	0.000	0.000	0.000	0.000	0.000	0.000
351	A	379	GLY	0	-0.002	0.014	101.963	0.000	0.000	0.000	0.000	0.000	0.000
352	A	380	LYS	1	0.839	0.924	97.900	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	381	ALA	0	-0.001	-0.008	95.107	0.000	0.000	0.000	0.000	0.000	0.000
354	A	382	ARG	1	0.757	0.838	94.515	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	383	ALA	0	0.016	-0.004	89.472	0.000	0.000	0.000	0.000	0.000	0.000
356	A	384	VAL	0	0.021	0.033	87.125	0.000	0.000	0.000	0.000	0.000	0.000
357	A	385	PRO	0	0.021	0.002	86.319	0.000	0.000	0.000	0.000	0.000	0.000
358	A	386	LEU	0	0.034	0.031	82.403	0.000	0.000	0.000	0.000	0.000	0.000
359	A	387	PRO	0	-0.057	-0.027	78.713	0.000	0.000	0.000	0.000	0.000	0.000
360	A	388	THR	0	0.029	0.030	81.228	0.000	0.000	0.000	0.000	0.000	0.000
361	A	389	LYS	1	0.816	0.919	78.536	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	390	LEU	0	-0.010	0.000	81.601	0.000	0.000	0.000	0.000	0.000	0.000
363	A	391	ASN	0	-0.023	-0.029	82.411	0.001	0.001	0.000	0.000	0.000	0.000
364	A	392	ASN	0	-0.020	-0.020	84.829	0.000	0.000	0.000	0.000	0.000	0.000
365	A	393	VAL	0	0.031	0.038	81.502	0.000	0.000	0.000	0.000	0.000	0.000
366	A	394	PRO	0	-0.019	-0.006	79.438	0.000	0.000	0.000	0.000	0.000	0.000
367	A	395	LYS	1	0.810	0.910	74.784	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	396	PHE	0	0.035	0.011	75.729	0.000	0.000	0.000	0.000	0.000	0.000
369	A	397	LYS	1	0.852	0.941	70.593	-0.022	-0.022	0.000	0.000	0.000	0.000
370	A	398	SER	0	-0.041	-0.037	70.911	0.000	0.000	0.000	0.000	0.000	0.000
371	A	399	VAL	0	0.013	-0.006	73.070	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	400	ALA	0	-0.022	-0.003	74.903	0.000	0.000	0.000	0.000	0.000	0.000
373	A	401	ALA	0	0.015	-0.003	77.164	0.000	0.000	0.000	0.000	0.000	0.000
374	A	402	GLY	0	0.037	0.032	79.735	0.000	0.000	0.000	0.000	0.000	0.000
375	A	403	SER	0	-0.046	-0.049	82.235	0.000	0.000	0.000	0.000	0.000	0.000
376	A	404	HIS	1	0.766	0.831	84.899	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	405	HIS	0	0.012	0.032	83.601	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	406	SER	0	0.032	0.025	81.849	0.000	0.000	0.000	0.000	0.000	0.000
379	A	407	VAL	0	0.001	-0.012	79.696	0.000	0.000	0.000	0.000	0.000	0.000
380	A	408	ALA	0	0.025	0.026	77.745	0.000	0.000	0.000	0.000	0.000	0.000
381	A	409	VAL	0	-0.015	0.005	74.155	0.000	0.000	0.000	0.000	0.000	0.000
382	A	410	ALA	0	0.015	-0.007	76.178	0.000	0.000	0.000	0.000	0.000	0.000
383	A	411	GLN	0	-0.016	-0.023	70.232	0.000	0.000	0.000	0.000	0.000	0.000
384	A	412	ASN	0	0.020	-0.011	73.578	0.001	0.001	0.000	0.000	0.000	0.000
385	A	413	GLY	0	0.006	0.008	74.827	0.001	0.001	0.000	0.000	0.000	0.000
386	A	414	ILE	0	0.005	0.014	75.672	0.000	0.000	0.000	0.000	0.000	0.000
387	A	415	ALA	0	0.043	0.024	79.146	0.000	0.000	0.000	0.000	0.000	0.000
388	A	416	TYR	0	-0.007	-0.014	80.452	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	417	SER	0	-0.020	-0.030	82.444	0.000	0.000	0.000	0.000	0.000	0.000
390	A	418	TRP	0	-0.067	-0.041	80.928	0.000	0.000	0.000	0.000	0.000	0.000
391	A	419	GLY	0	0.020	0.023	86.570	0.000	0.000	0.000	0.000	0.000	0.000
392	A	420	PHE	0	0.023	-0.016	89.063	0.000	0.000	0.000	0.000	0.000	0.000
393	A	421	GLY	0	-0.026	-0.029	89.954	0.000	0.000	0.000	0.000	0.000	0.000
394	A	422	GLU	-1	-0.913	-0.938	92.215	0.012	0.012	0.000	0.000	0.000	0.000
395	A	423	THR	0	-0.039	-0.015	89.462	0.000	0.000	0.000	0.000	0.000	0.000
396	A	424	TYR	0	-0.032	-0.066	90.635	0.000	0.000	0.000	0.000	0.000	0.000
397	A	425	ALA	0	0.051	0.029	86.164	0.000	0.000	0.000	0.000	0.000	0.000
398	A	426	VAL	0	0.051	0.031	85.680	0.001	0.001	0.000	0.000	0.000	0.000
399	A	427	GLY	0	-0.018	0.016	86.605	0.000	0.000	0.000	0.000	0.000	0.000
400	A	428	LEU	0	0.036	0.010	87.493	0.000	0.000	0.000	0.000	0.000	0.000
401	A	429	GLY	0	-0.023	-0.025	89.878	0.000	0.000	0.000	0.000	0.000	0.000
402	A	430	PRO	0	-0.086	-0.039	92.736	0.000	0.000	0.000	0.000	0.000	0.000
403	A	431	PHE	0	-0.029	-0.027	92.768	0.000	0.000	0.000	0.000	0.000	0.000
404	A	432	GLU	-1	-0.828	-0.888	95.355	0.012	0.012	0.000	0.000	0.000	0.000
405	A	433	ASP	-1	-0.930	-0.935	96.821	0.011	0.011	0.000	0.000	0.000	0.000
406	A	434	ASP	-1	-0.808	-0.908	93.425	0.013	0.013	0.000	0.000	0.000	0.000
407	A	435	THR	0	-0.048	-0.029	89.921	0.000	0.000	0.000	0.000	0.000	0.000
408	A	436	GLU	-1	-0.798	-0.890	90.922	0.012	0.012	0.000	0.000	0.000	0.000
409	A	437	VAL	0	0.029	0.007	88.244	0.000	0.000	0.000	0.000	0.000	0.000
410	A	438	PRO	0	-0.035	-0.017	83.923	0.000	0.000	0.000	0.000	0.000	0.000
411	A	439	THR	0	0.001	0.007	86.105	0.000	0.000	0.000	0.000	0.000	0.000
412	A	440	ARG	1	0.812	0.877	84.079	-0.016	-0.016	0.000	0.000	0.000	0.000
413	A	441	ILE	0	-0.006	0.002	82.804	0.000	0.000	0.000	0.000	0.000	0.000
414	A	442	LYS	1	0.835	0.904	84.291	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	443	ASN	0	-0.026	-0.039	85.107	0.000	0.000	0.000	0.000	0.000	0.000
416	A	444	THR	0	0.059	0.014	85.134	0.000	0.000	0.000	0.000	0.000	0.000
417	A	445	ALA	0	-0.051	-0.008	82.885	0.000	0.000	0.000	0.000	0.000	0.000
418	A	446	THR	0	0.033	0.011	80.215	0.001	0.001	0.000	0.000	0.000	0.000
419	A	447	GLN	0	-0.082	-0.027	80.488	0.000	0.000	0.000	0.000	0.000	0.000
420	A	448	ASP	-1	-0.782	-0.865	79.151	0.019	0.019	0.000	0.000	0.000	0.000
421	A	449	HIS	0	-0.021	-0.027	75.418	0.000	0.000	0.000	0.000	0.000	0.000
422	A	450	ASN	0	-0.001	0.012	70.328	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	451	ILE	0	0.010	0.001	73.154	0.001	0.001	0.000	0.000	0.000	0.000
424	A	452	ILE	0	-0.066	-0.044	67.888	0.000	0.000	0.000	0.000	0.000	0.000
425	A	453	LEU	0	0.001	0.013	67.906	0.000	0.000	0.000	0.000	0.000	0.000
426	A	454	VAL	0	0.023	-0.015	71.979	0.000	0.000	0.000	0.000	0.000	0.000
427	A	455	GLY	0	-0.011	0.001	74.766	0.000	0.000	0.000	0.000	0.000	0.000
428	A	456	CYS	0	-0.033	-0.016	76.528	0.000	0.000	0.000	0.000	0.000	0.000
429	A	457	GLY	0	0.067	0.040	79.465	0.000	0.000	0.000	0.000	0.000	0.000
430	A	458	GLY	0	-0.023	-0.018	81.753	0.000	0.000	0.000	0.000	0.000	0.000
431	A	459	GLN	0	-0.018	-0.010	85.137	0.000	0.000	0.000	0.000	0.000	0.000
432	A	460	PHE	0	-0.017	-0.015	80.400	0.000	0.000	0.000	0.000	0.000	0.000
433	A	461	SER	0	0.010	0.002	81.309	0.000	0.000	0.000	0.000	0.000	0.000
434	A	462	VAL	0	-0.014	-0.005	76.605	0.000	0.000	0.000	0.000	0.000	0.000
435	A	463	SER	0	0.021	0.007	76.432	0.000	0.000	0.000	0.000	0.000	0.000
436	A	464	GLY	0	0.060	0.030	73.423	0.000	0.000	0.000	0.000	0.000	0.000
437	A	465	GLY	0	0.019	0.001	72.452	0.000	0.000	0.000	0.000	0.000	0.000
438	A	466	VAL	0	-0.021	0.015	68.930	0.000	0.000	0.000	0.000	0.000	0.000
439	A	467	LYS	1	0.883	0.941	72.255	-0.020	-0.020	0.000	0.000	0.000	0.000
440	A	468	LEU	0	-0.058	-0.025	72.592	0.001	0.001	0.000	0.000	0.000	0.000
441	A	469	SER	0	-0.004	-0.025	71.917	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	470	ASP	-1	-0.905	-0.966	73.957	0.020	0.020	0.000	0.000	0.000	0.000
443	A	471	GLU	-1	-0.893	-0.951	73.546	0.022	0.022	0.000	0.000	0.000	0.000
444	A	472	ASP	-1	-0.894	-0.919	71.754	0.024	0.024	0.000	0.000	0.000	0.000
445	A	473	ALA	0	-0.113	-0.078	75.098	0.000	0.000	0.000	0.000	0.000	0.000
446	A	474	GLU	-1	-0.935	-0.955	78.318	0.019	0.019	0.000	0.000	0.000	0.000
447	A	475	LYS	1	0.904	0.948	74.791	-0.021	-0.021	0.000	0.000	0.000	0.000
448	A	476	ARG	1	0.773	0.869	76.615	-0.020	-0.020	0.000	0.000	0.000	0.000
449	A	477	ALA	0	-0.053	-0.035	79.444	0.000	0.000	0.000	0.000	0.000	0.000
450	A	478	ASP	-1	-0.849	-0.920	82.063	0.017	0.017	0.000	0.000	0.000	0.000
451	A	479	GLU	-1	-0.928	-0.949	77.641	0.020	0.020	0.000	0.000	0.000	0.000
452	A	480	MET	0	-0.087	-0.037	81.916	0.000	0.000	0.000	0.000	0.000	0.000
453	A	481	ASP	-1	-0.849	-0.874	84.444	0.016	0.016	0.000	0.000	0.000	0.000
454	A	482	ASP	-1	-0.923	-0.951	86.820	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)