FMO DATABASE

FMODB ID: YVKQ2

Calculation Name: 5JLD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JLD

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I5M2

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

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	559
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12004280.665697
FMO2-HF: Nuclear repulsion	11775314.241777
FMO2-HF: Total energy	-228966.423921
FMO2-MP2: Total energy	-229629.019623

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:1:ALA)

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

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.
-5.244	-1.368	0.962	-2.057	-2.78	-0.007

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.004

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	3	THR	0	-0.051	-0.029	3.889	-1.046	0.030	-0.009	-0.475	-0.591	0.001
4	A	4	MET	0	-0.053	-0.020	6.085	0.657	0.657	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.760	-0.853	8.936	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.016	0.012	12.003	0.067	0.067	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.057	0.026	15.081	0.047	0.047	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.009	-0.029	17.507	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.810	0.902	17.286	0.330	0.330	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.875	0.960	16.401	0.115	0.115	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.030	0.008	19.878	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.758	0.864	22.900	0.141	0.141	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.007	-0.023	21.793	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.016	0.007	21.997	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.030	-0.005	25.576	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.012	0.015	27.338	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.013	0.000	25.190	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.025	-0.013	29.208	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.013	-0.002	31.682	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.044	-0.033	32.490	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.860	0.926	32.687	0.025	0.025	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.108	-0.031	34.873	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.003	-0.017	37.170	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.049	0.022	37.160	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.013	-0.002	37.757	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.037	0.001	36.490	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.031	0.016	36.353	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.820	-0.912	34.817	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.830	-0.880	29.423	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.009	-0.004	28.399	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.015	0.007	28.438	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.002	0.000	24.419	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.021	-0.013	26.351	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.023	-0.041	20.103	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.015	0.027	26.246	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.004	-0.013	28.633	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.070	0.030	25.692	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.915	0.961	29.132	0.041	0.041	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.050	-0.025	31.531	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.026	0.018	28.677	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.006	0.008	23.261	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.029	-0.050	19.337	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.036	-0.022	25.765	0.014	0.014	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.022	0.008	28.349	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.093	0.029	30.650	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.017	-0.022	32.396	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.056	0.042	35.239	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.025	0.016	37.736	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.036	-0.022	36.417	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.036	0.026	36.604	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.011	-0.007	40.723	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.866	0.929	40.152	0.057	0.057	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.824	0.918	38.962	0.060	0.060	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.102	0.041	40.853	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.035	-0.003	45.281	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.848	0.924	46.287	0.038	0.038	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.870	-0.935	48.231	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.035	-0.024	43.816	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.056	-0.024	47.935	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.009	0.013	42.862	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.827	-0.913	47.828	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.015	-0.008	45.156	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.065	0.023	41.427	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.013	0.006	40.492	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.908	0.946	40.621	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.011	0.011	38.842	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.044	-0.044	36.598	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.768	-0.869	36.330	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.022	0.008	37.617	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.052	0.015	32.872	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.008	0.000	32.878	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.062	-0.038	33.257	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.007	0.002	33.801	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.038	-0.010	27.738	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.031	-0.023	27.791	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.867	-0.942	22.843	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.029	0.016	22.719	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.019	-0.004	18.945	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.037	-0.026	21.702	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.896	-0.939	24.957	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.818	-0.899	26.652	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.009	0.002	28.312	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.844	0.930	30.765	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.004	-0.019	33.860	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.017	-0.026	36.635	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.024	0.012	38.920	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.009	-0.017	39.838	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.032	0.016	39.512	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.080	-0.031	34.073	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.020	0.024	31.072	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.047	-0.029	30.088	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.040	0.016	25.314	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.852	0.925	25.285	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.006	-0.001	18.372	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.034	-0.007	21.986	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.875	0.913	20.472	-0.107	-0.107	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.865	-0.898	18.624	0.164	0.164	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.034	-0.016	15.075	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.013	-0.005	15.718	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.750	-0.860	14.823	0.128	0.128	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.010	-0.027	13.742	0.069	0.069	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.057	-0.042	11.487	0.064	0.064	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.023	-0.008	10.127	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.851	0.913	9.664	-0.318	-0.318	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.853	0.940	6.740	0.367	0.367	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.021	0.002	5.030	0.718	0.728	-0.001	-0.001	-0.008	0.000
107	A	107	PHE	0	0.007	-0.001	5.630	-0.410	-0.410	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.029	0.014	2.441	0.518	1.132	0.772	-0.509	-0.878	0.000
109	A	109	GLY	0	0.004	0.017	4.111	-1.258	-1.166	0.003	-0.046	-0.049	0.000
110	A	110	GLU	-1	-0.860	-0.961	7.614	1.027	1.027	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.762	0.870	7.656	-0.583	-0.583	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.001	0.007	7.042	0.289	0.289	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.864	-0.915	2.970	-6.489	-4.613	0.196	-0.996	-1.075	-0.008
114	A	114	ILE	0	-0.035	-0.017	5.058	0.076	0.095	-0.001	-0.001	-0.017	0.000
115	A	115	SER	0	-0.011	-0.022	3.752	0.626	0.815	0.002	-0.029	-0.162	0.000
116	A	116	ILE	0	0.000	-0.015	5.851	0.086	0.086	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.044	0.048	8.340	0.155	0.155	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.086	0.036	9.315	0.142	0.142	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.058	-0.063	12.265	0.171	0.171	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.810	-0.884	9.731	-0.932	-0.932	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.045	-0.033	13.321	0.083	0.083	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.812	0.917	15.829	0.383	0.383	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.851	-0.915	18.308	-0.193	-0.193	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.000	-0.005	19.579	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.034	0.007	20.623	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.784	-0.861	20.936	-0.247	-0.247	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.017	0.006	20.652	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.004	-0.026	17.833	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.022	0.021	18.472	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.017	0.005	19.473	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.011	-0.004	19.996	0.009	0.009	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.007	0.013	22.418	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.005	-0.007	23.470	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.790	-0.873	26.393	-0.116	-0.116	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.031	-0.018	26.098	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.010	0.005	30.929	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.019	0.007	33.247	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.002	0.026	35.716	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.021	-0.022	38.755	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.002	0.003	40.758	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.024	-0.017	43.908	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.849	0.921	44.487	0.064	0.064	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.760	-0.864	43.897	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.030	0.014	35.347	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.040	0.015	40.206	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.048	0.006	38.016	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.044	0.032	36.931	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	HIS	0	0.056	0.036	35.797	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.005	0.022	32.963	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.810	0.888	32.416	0.099	0.099	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.000	-0.014	31.220	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.026	-0.038	29.730	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.020	0.006	27.725	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.001	0.003	26.432	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.029	0.008	25.592	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.724	-0.832	23.715	-0.221	-0.221	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.027	-0.010	21.635	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.007	-0.011	20.600	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.068	-0.023	20.223	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.856	0.914	17.914	0.197	0.197	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.018	-0.010	16.082	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.005	-0.009	15.166	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.766	-0.860	14.878	-0.335	-0.335	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.029	-0.005	9.452	-0.057	-0.057	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.054	-0.035	10.384	-0.172	-0.172	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.859	0.939	6.172	1.318	1.318	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.020	0.004	12.036	0.039	0.039	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.002	0.006	15.559	0.017	0.017	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.009	-0.017	17.808	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.012	-0.003	20.422	0.021	0.021	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.734	0.808	20.628	0.239	0.239	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.022	0.018	25.351	0.012	0.012	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.018	-0.002	29.082	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.019	0.004	32.244	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.074	-0.033	35.340	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.013	0.006	37.743	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.789	-0.886	39.985	-0.073	-0.073	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.004	-0.010	42.888	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.048	0.040	45.538	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.025	-0.039	47.397	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.006	0.023	50.292	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.054	0.040	45.403	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.012	0.009	51.486	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.029	-0.009	54.999	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.028	0.014	50.778	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.002	0.000	51.520	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.004	0.002	55.302	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.019	0.015	57.186	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.024	0.005	53.249	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.921	0.969	57.161	0.037	0.037	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.055	-0.037	60.331	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	HIS	1	0.787	0.886	60.595	0.032	0.032	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.053	0.030	58.592	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.031	0.006	60.164	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.019	-0.003	59.204	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.034	-0.021	55.531	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.748	0.857	54.063	0.035	0.035	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.911	-0.956	55.401	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.898	-0.944	54.485	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.074	-0.018	51.300	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.019	-0.007	54.701	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.755	-0.880	51.189	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.030	-0.016	48.692	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.015	-0.006	47.628	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.053	-0.041	48.581	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.019	0.019	46.867	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.025	-0.037	46.312	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.027	0.019	49.564	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.010	0.008	53.098	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.037	0.019	49.348	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.012	-0.007	52.690	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.776	-0.873	55.459	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.013	-0.032	55.489	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.780	0.892	51.926	0.047	0.047	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.791	0.890	57.948	0.034	0.034	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.023	0.002	60.926	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.011	0.010	60.500	0.001	0.001	0.000	0.000	0.000	0.000
218	A	228	LYS	1	0.868	0.902	58.528	0.033	0.033	0.000	0.000	0.000	0.000
219	A	229	GLU	-1	-0.762	-0.864	58.362	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	230	ASN	0	0.045	0.002	56.668	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	231	ALA	0	0.011	0.015	54.117	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	232	ILE	0	0.045	0.026	53.951	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.856	0.933	55.613	0.034	0.034	0.000	0.000	0.000	0.000
224	A	234	LEU	0	-0.015	-0.012	49.454	0.000	0.000	0.000	0.000	0.000	0.000
225	A	235	GLN	0	-0.027	-0.027	50.642	0.000	0.000	0.000	0.000	0.000	0.000
226	A	236	ASN	0	-0.071	-0.034	51.639	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	237	ASN	0	0.010	0.015	49.210	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	238	ASP	-1	-0.712	-0.839	52.107	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	239	GLU	-1	-0.787	-0.872	52.445	-0.041	-0.041	0.000	0.000	0.000	0.000
230	A	240	ASP	-1	-0.815	-0.902	53.184	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	241	CYS	0	-0.162	-0.094	53.823	0.000	0.000	0.000	0.000	0.000	0.000
232	A	242	LYS	1	0.913	0.953	46.750	0.051	0.051	0.000	0.000	0.000	0.000
233	A	243	PHE	0	0.037	0.028	49.085	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	244	VAL	0	0.017	0.006	49.743	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	245	TRP	0	-0.036	-0.041	43.427	0.000	0.000	0.000	0.000	0.000	0.000
236	A	246	ASN	0	-0.013	-0.012	43.247	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.904	0.944	45.066	0.046	0.046	0.000	0.000	0.000	0.000
238	A	248	LEU	0	-0.009	-0.011	46.508	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	249	CYS	0	-0.030	-0.020	42.183	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	250	GLU	-1	-0.785	-0.865	41.687	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	251	SER	0	-0.027	-0.026	41.903	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	252	SER	0	0.002	-0.003	42.616	0.000	0.000	0.000	0.000	0.000	0.000
243	A	253	LYS	1	0.894	0.952	37.614	0.077	0.077	0.000	0.000	0.000	0.000
244	A	254	LYS	1	0.885	0.950	37.869	0.053	0.053	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.850	-0.916	39.349	-0.059	-0.059	0.000	0.000	0.000	0.000
246	A	256	PHE	0	0.006	-0.020	36.364	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	257	ASP	-1	-0.783	-0.867	34.011	-0.096	-0.096	0.000	0.000	0.000	0.000
248	A	258	LYS	1	0.775	0.891	33.880	0.059	0.059	0.000	0.000	0.000	0.000
249	A	259	LEU	0	0.015	0.005	34.280	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	260	TYR	0	-0.016	-0.033	30.503	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	261	ASN	0	-0.066	-0.048	29.682	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	262	ILE	0	0.039	0.031	30.024	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	263	LEU	0	-0.023	-0.009	29.438	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	264	ASP	-1	-0.843	-0.906	25.103	-0.139	-0.139	0.000	0.000	0.000	0.000
255	A	265	ILE	0	-0.065	-0.030	24.965	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	266	LYS	1	0.940	0.956	24.920	0.144	0.144	0.000	0.000	0.000	0.000
257	A	267	LEU	0	-0.003	0.004	25.904	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	268	GLU	-1	-0.889	-0.936	28.026	-0.122	-0.122	0.000	0.000	0.000	0.000
259	A	269	TYR	0	-0.057	-0.078	30.139	0.001	0.001	0.000	0.000	0.000	0.000
260	A	270	VAL	0	0.009	0.018	31.523	0.007	0.007	0.000	0.000	0.000	0.000
261	A	271	GLY	0	0.052	0.017	34.465	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.867	-0.947	37.763	-0.068	-0.068	0.000	0.000	0.000	0.000
263	A	273	SER	0	-0.055	-0.061	40.791	0.001	0.001	0.000	0.000	0.000	0.000
264	A	274	PHE	0	-0.020	0.000	34.858	0.003	0.003	0.000	0.000	0.000	0.000
265	A	275	TYR	0	0.051	0.010	34.932	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	276	VAL	0	-0.003	0.004	40.428	0.002	0.002	0.000	0.000	0.000	0.000
267	A	277	PRO	0	-0.042	-0.024	42.172	0.002	0.002	0.000	0.000	0.000	0.000
268	A	278	MET	0	-0.012	0.009	37.570	0.000	0.000	0.000	0.000	0.000	0.000
269	A	279	LEU	0	0.000	0.013	43.074	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	280	SER	0	0.020	0.010	44.902	0.000	0.000	0.000	0.000	0.000	0.000
271	A	281	THR	0	0.067	0.039	43.358	0.000	0.000	0.000	0.000	0.000	0.000
272	A	282	VAL	0	0.000	0.010	40.869	0.000	0.000	0.000	0.000	0.000	0.000
273	A	283	LEU	0	-0.005	-0.008	43.582	0.000	0.000	0.000	0.000	0.000	0.000
274	A	284	ASP	-1	-0.851	-0.920	46.991	-0.049	-0.049	0.000	0.000	0.000	0.000
275	A	285	LEU	0	-0.002	0.001	41.448	0.001	0.001	0.000	0.000	0.000	0.000
276	A	286	LEU	0	-0.012	-0.003	43.022	0.000	0.000	0.000	0.000	0.000	0.000
277	A	287	LYS	1	0.826	0.926	46.182	0.051	0.051	0.000	0.000	0.000	0.000
278	A	288	GLU	-1	-0.831	-0.912	47.838	-0.047	-0.047	0.000	0.000	0.000	0.000
279	A	289	SER	0	-0.069	-0.042	45.060	0.000	0.000	0.000	0.000	0.000	0.000
280	A	290	LYS	1	0.759	0.858	46.873	0.049	0.049	0.000	0.000	0.000	0.000
281	A	291	LEU	0	0.013	0.020	43.746	0.001	0.001	0.000	0.000	0.000	0.000
282	A	292	LEU	0	-0.077	-0.027	47.137	0.000	0.000	0.000	0.000	0.000	0.000
283	A	293	THR	0	-0.006	-0.005	50.284	0.002	0.002	0.000	0.000	0.000	0.000
284	A	294	ASN	0	-0.042	-0.032	53.494	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	295	ILE	0	-0.018	-0.008	52.845	0.000	0.000	0.000	0.000	0.000	0.000
286	A	296	GLY	0	0.006	0.012	56.822	0.000	0.000	0.000	0.000	0.000	0.000
287	A	297	ASP	-1	-0.824	-0.903	59.302	-0.038	-0.038	0.000	0.000	0.000	0.000
288	A	298	ALA	0	-0.024	-0.003	54.654	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	299	ILE	0	-0.013	-0.008	51.696	0.000	0.000	0.000	0.000	0.000	0.000
290	A	300	CYS	0	-0.028	-0.016	50.115	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	301	TYR	0	0.019	-0.017	43.924	0.002	0.002	0.000	0.000	0.000	0.000
292	A	302	GLN	0	-0.043	-0.031	47.905	0.000	0.000	0.000	0.000	0.000	0.000
293	A	303	SER	0	0.001	-0.010	44.104	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	GLU	-1	-0.808	-0.892	45.036	-0.063	-0.063	0.000	0.000	0.000	0.000
295	A	305	ASN	0	-0.073	-0.038	42.970	0.003	0.003	0.000	0.000	0.000	0.000
296	A	306	PHE	0	0.020	0.001	40.360	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	307	LYS	1	0.951	0.970	46.364	0.049	0.049	0.000	0.000	0.000	0.000
298	A	308	VAL	0	-0.036	-0.013	47.233	0.003	0.003	0.000	0.000	0.000	0.000
299	A	309	PRO	0	0.024	0.027	47.308	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	310	LEU	0	-0.024	-0.001	42.591	0.000	0.000	0.000	0.000	0.000	0.000
301	A	311	PHE	0	0.039	-0.006	46.919	0.003	0.003	0.000	0.000	0.000	0.000
302	A	312	LEU	0	-0.029	-0.017	44.864	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	313	GLN	0	0.042	0.011	48.542	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	314	LYS	1	0.888	0.937	51.580	0.051	0.051	0.000	0.000	0.000	0.000
305	A	315	SER	0	0.031	-0.011	54.663	0.000	0.000	0.000	0.000	0.000	0.000
306	A	316	ASN	0	-0.082	-0.047	56.963	0.000	0.000	0.000	0.000	0.000	0.000
307	A	317	GLY	0	0.028	0.030	56.209	0.001	0.001	0.000	0.000	0.000	0.000
308	A	318	GLY	0	-0.005	-0.002	53.416	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	319	TYR	0	0.026	-0.002	48.045	0.000	0.000	0.000	0.000	0.000	0.000
310	A	320	GLY	0	-0.014	0.007	49.392	0.002	0.002	0.000	0.000	0.000	0.000
311	A	321	TYR	0	-0.022	-0.011	47.109	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	322	ASP	-1	-0.782	-0.892	44.035	-0.070	-0.070	0.000	0.000	0.000	0.000
313	A	323	SER	0	-0.051	-0.036	42.902	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	324	THR	0	0.012	0.001	40.394	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	325	ASP	-1	-0.779	-0.872	38.407	-0.091	-0.091	0.000	0.000	0.000	0.000
316	A	326	VAL	0	-0.007	0.005	37.675	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	327	ALA	0	0.004	0.002	38.526	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	328	ALA	0	0.023	0.005	35.475	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	329	LEU	0	-0.035	-0.018	32.344	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	330	TYR	0	0.044	0.018	33.885	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	331	TYR	0	0.044	0.025	32.040	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	332	ARG	1	0.814	0.889	30.173	0.115	0.115	0.000	0.000	0.000	0.000
323	A	333	LEU	0	0.016	0.009	29.672	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	334	THR	0	-0.059	-0.044	31.036	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	335	GLN	0	-0.040	-0.015	32.097	0.004	0.004	0.000	0.000	0.000	0.000
326	A	336	LEU	0	-0.036	-0.017	27.540	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	337	ASN	0	-0.092	-0.028	26.640	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	338	CYS	0	-0.029	-0.005	25.326	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	339	ASN	0	-0.015	-0.021	22.753	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	340	CYS	0	-0.082	-0.037	23.122	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	341	VAL	0	0.011	0.008	25.137	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	342	ILE	0	0.000	0.005	23.585	0.007	0.007	0.000	0.000	0.000	0.000
333	A	343	TYR	0	0.045	0.020	28.004	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	344	VAL	0	0.010	0.003	28.030	0.001	0.001	0.000	0.000	0.000	0.000
335	A	345	THR	0	0.029	0.029	31.338	0.004	0.004	0.000	0.000	0.000	0.000
336	A	346	ASP	-1	-0.801	-0.900	35.053	-0.090	-0.090	0.000	0.000	0.000	0.000
337	A	347	ILE	0	-0.013	-0.018	36.275	0.000	0.000	0.000	0.000	0.000	0.000
338	A	348	GLY	0	-0.016	-0.008	38.244	0.001	0.001	0.000	0.000	0.000	0.000
339	A	349	GLN	0	-0.059	-0.040	38.559	0.003	0.003	0.000	0.000	0.000	0.000
340	A	350	LEU	0	-0.009	0.010	35.708	0.000	0.000	0.000	0.000	0.000	0.000
341	A	351	THR	0	0.033	0.008	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	352	HIS	1	0.800	0.920	39.793	0.082	0.082	0.000	0.000	0.000	0.000
343	A	353	PHE	0	0.017	-0.002	35.899	0.000	0.000	0.000	0.000	0.000	0.000
344	A	354	GLU	-1	-0.862	-0.926	37.116	-0.091	-0.091	0.000	0.000	0.000	0.000
345	A	355	THR	0	0.007	-0.011	38.370	0.001	0.001	0.000	0.000	0.000	0.000
346	A	356	ILE	0	-0.013	-0.006	37.302	0.002	0.002	0.000	0.000	0.000	0.000
347	A	357	PHE	0	-0.031	-0.027	32.901	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	358	ASP	-1	-0.777	-0.824	36.787	-0.075	-0.075	0.000	0.000	0.000	0.000
349	A	359	LEU	0	0.009	0.014	39.652	0.002	0.002	0.000	0.000	0.000	0.000
350	A	360	ILE	0	0.005	-0.003	34.776	0.001	0.001	0.000	0.000	0.000	0.000
351	A	361	LYS	1	0.816	0.900	31.146	0.123	0.123	0.000	0.000	0.000	0.000
352	A	362	LYS	1	0.780	0.889	37.384	0.072	0.072	0.000	0.000	0.000	0.000
353	A	363	THR	0	-0.053	-0.028	38.267	0.004	0.004	0.000	0.000	0.000	0.000
354	A	364	ASN	0	-0.011	-0.020	37.745	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	365	TRP	0	-0.007	-0.013	36.163	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	366	GLY	0	0.054	0.036	32.316	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	367	ASP	-1	-0.804	-0.894	26.610	-0.157	-0.157	0.000	0.000	0.000	0.000
358	A	368	LYS	1	0.969	0.971	30.146	0.106	0.106	0.000	0.000	0.000	0.000
359	A	369	ASN	0	-0.053	-0.027	27.871	0.011	0.011	0.000	0.000	0.000	0.000
360	A	370	ALA	0	-0.008	0.021	27.303	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	371	LYS	1	0.860	0.911	22.862	0.241	0.241	0.000	0.000	0.000	0.000
362	A	372	LEU	0	0.012	0.022	27.316	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	373	MET	0	-0.022	-0.008	25.982	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	374	HIS	0	0.016	0.000	29.842	0.000	0.000	0.000	0.000	0.000	0.000
365	A	375	VAL	0	-0.042	-0.028	27.480	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	376	GLY	0	0.029	0.014	30.835	0.002	0.002	0.000	0.000	0.000	0.000
367	A	377	PHE	0	-0.048	-0.022	32.662	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	378	GLY	0	0.045	0.027	34.905	0.005	0.005	0.000	0.000	0.000	0.000
369	A	379	PHE	0	-0.040	-0.024	37.509	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	380	VAL	0	-0.006	-0.007	37.019	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	381	LEU	0	-0.026	-0.004	40.199	0.004	0.004	0.000	0.000	0.000	0.000
372	A	396	VAL	0	0.007	-0.009	43.987	0.001	0.001	0.000	0.000	0.000	0.000
373	A	397	LYS	1	0.872	0.923	42.953	0.056	0.056	0.000	0.000	0.000	0.000
374	A	398	LEU	0	0.058	0.030	37.491	0.001	0.001	0.000	0.000	0.000	0.000
375	A	399	ILE	0	0.050	0.022	37.912	0.000	0.000	0.000	0.000	0.000	0.000
376	A	400	ASN	0	-0.022	-0.015	39.695	0.001	0.001	0.000	0.000	0.000	0.000
377	A	401	LEU	0	0.027	0.026	39.618	0.002	0.002	0.000	0.000	0.000	0.000
378	A	402	ILE	0	0.038	0.016	34.536	0.000	0.000	0.000	0.000	0.000	0.000
379	A	403	LYS	1	0.935	0.970	37.884	0.054	0.054	0.000	0.000	0.000	0.000
380	A	404	GLU	-1	-0.825	-0.892	39.890	-0.047	-0.047	0.000	0.000	0.000	0.000
381	A	405	GLY	0	0.012	-0.008	37.832	0.002	0.002	0.000	0.000	0.000	0.000
382	A	406	THR	0	0.000	-0.015	36.491	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	407	GLU	-1	-0.810	-0.890	37.571	-0.041	-0.041	0.000	0.000	0.000	0.000
384	A	408	ARG	1	0.756	0.863	39.799	0.050	0.050	0.000	0.000	0.000	0.000
385	A	409	ALA	0	0.011	0.001	35.241	0.002	0.002	0.000	0.000	0.000	0.000
386	A	410	LYS	1	0.811	0.895	37.348	0.046	0.046	0.000	0.000	0.000	0.000
387	A	411	ARG	1	0.845	0.890	38.910	0.045	0.045	0.000	0.000	0.000	0.000
388	A	412	ASP	-1	-0.802	-0.881	38.470	-0.043	-0.043	0.000	0.000	0.000	0.000
389	A	413	LEU	0	-0.072	-0.038	34.128	0.001	0.001	0.000	0.000	0.000	0.000
390	A	414	LEU	0	0.014	0.000	37.461	0.003	0.003	0.000	0.000	0.000	0.000
391	A	415	GLN	0	-0.032	-0.012	40.558	0.001	0.001	0.000	0.000	0.000	0.000
392	A	416	ARG	1	0.871	0.934	34.559	0.049	0.049	0.000	0.000	0.000	0.000
393	A	417	ILE	0	-0.051	-0.022	36.220	0.003	0.003	0.000	0.000	0.000	0.000
394	A	418	GLU	-1	-0.925	-0.943	39.354	-0.021	-0.021	0.000	0.000	0.000	0.000
395	A	419	THR	0	-0.103	-0.042	39.708	0.004	0.004	0.000	0.000	0.000	0.000
396	A	427	TYR	0	0.060	-0.012	30.681	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	428	PHE	0	0.020	-0.004	32.845	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	429	GLU	-1	-0.812	-0.896	36.634	-0.017	-0.017	0.000	0.000	0.000	0.000
399	A	430	ASN	0	-0.099	-0.041	34.962	0.001	0.001	0.000	0.000	0.000	0.000
400	A	431	VAL	0	-0.040	-0.022	32.055	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	432	ASP	-1	-0.816	-0.896	33.229	-0.050	-0.050	0.000	0.000	0.000	0.000
402	A	433	ILE	0	0.015	-0.010	33.977	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	434	ASP	-1	-0.817	-0.878	35.909	-0.048	-0.048	0.000	0.000	0.000	0.000
404	A	435	GLN	0	-0.013	-0.014	30.347	-0.011	-0.011	0.000	0.000	0.000	0.000
405	A	436	LEU	0	-0.012	-0.002	29.782	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	437	SER	0	-0.006	-0.032	31.698	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	438	GLU	-1	-0.915	-0.954	32.726	-0.078	-0.078	0.000	0.000	0.000	0.000
408	A	439	SER	0	-0.008	0.002	27.483	-0.010	-0.010	0.000	0.000	0.000	0.000
409	A	440	LEU	0	-0.014	-0.003	28.963	-0.009	-0.009	0.000	0.000	0.000	0.000
410	A	441	CYS	0	-0.041	-0.001	30.691	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	442	VAL	0	0.033	0.013	28.465	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	443	SER	0	0.016	-0.003	26.657	-0.013	-0.013	0.000	0.000	0.000	0.000
413	A	444	ALA	0	-0.049	-0.018	28.044	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	445	ILE	0	0.000	-0.011	30.777	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	446	LYS	1	0.834	0.917	25.381	0.157	0.157	0.000	0.000	0.000	0.000
416	A	447	TYR	0	0.003	-0.018	25.571	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	448	PHE	0	-0.034	-0.030	28.052	0.001	0.001	0.000	0.000	0.000	0.000
418	A	449	ASP	-1	-0.794	-0.849	30.857	-0.110	-0.110	0.000	0.000	0.000	0.000
419	A	450	LEU	0	0.032	0.001	24.764	0.000	0.000	0.000	0.000	0.000	0.000
420	A	451	LYS	1	0.838	0.933	27.531	0.086	0.086	0.000	0.000	0.000	0.000
421	A	452	GLN	0	-0.093	-0.039	29.006	0.007	0.007	0.000	0.000	0.000	0.000
422	A	453	HIS	0	0.024	0.007	30.776	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	454	ARG	1	0.904	0.954	28.382	0.151	0.151	0.000	0.000	0.000	0.000
424	A	455	ASN	0	0.018	-0.003	32.030	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	456	SER	0	-0.030	0.002	35.074	0.004	0.004	0.000	0.000	0.000	0.000
426	A	457	ASP	-1	-0.813	-0.898	36.750	-0.079	-0.079	0.000	0.000	0.000	0.000
427	A	458	TYR	0	-0.109	-0.083	34.667	0.002	0.002	0.000	0.000	0.000	0.000
428	A	459	LYS	1	0.931	0.961	39.194	0.062	0.062	0.000	0.000	0.000	0.000
429	A	460	PHE	0	0.052	0.010	36.657	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	461	SER	0	-0.019	-0.021	39.198	0.004	0.004	0.000	0.000	0.000	0.000
431	A	462	TYR	0	0.089	0.038	38.539	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	463	ASP	-1	-0.820	-0.912	38.451	-0.052	-0.052	0.000	0.000	0.000	0.000
433	A	464	ASN	0	-0.071	-0.039	38.218	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	465	MET	0	-0.011	0.015	34.175	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	466	LEU	0	0.007	-0.007	33.710	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	467	ASN	0	0.055	0.027	35.593	0.004	0.004	0.000	0.000	0.000	0.000
437	A	468	VAL	0	0.014	0.021	32.403	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	469	LYS	1	0.948	0.969	33.452	0.038	0.038	0.000	0.000	0.000	0.000
439	A	470	GLY	0	-0.013	0.010	34.777	0.002	0.002	0.000	0.000	0.000	0.000
440	A	471	ASN	0	0.020	0.018	29.389	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	472	THR	0	0.012	0.000	30.881	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	473	GLY	0	0.101	0.038	27.724	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	474	ILE	0	0.010	0.013	27.889	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	475	TYR	0	-0.036	-0.021	27.070	0.006	0.006	0.000	0.000	0.000	0.000
445	A	476	ILE	0	0.019	0.011	23.411	0.003	0.003	0.000	0.000	0.000	0.000
446	A	477	ILE	0	0.004	0.009	24.737	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	478	TYR	0	0.037	0.020	25.809	0.005	0.005	0.000	0.000	0.000	0.000
448	A	479	GLY	0	0.019	0.021	25.697	0.008	0.008	0.000	0.000	0.000	0.000
449	A	480	TYR	0	0.008	-0.031	17.928	0.001	0.001	0.000	0.000	0.000	0.000
450	A	481	SER	0	-0.034	-0.010	22.700	0.011	0.011	0.000	0.000	0.000	0.000
451	A	482	ARG	1	0.806	0.895	25.189	0.044	0.044	0.000	0.000	0.000	0.000
452	A	483	ILE	0	0.033	0.032	19.494	0.012	0.012	0.000	0.000	0.000	0.000
453	A	484	CYS	0	-0.028	0.000	21.117	0.010	0.010	0.000	0.000	0.000	0.000
454	A	485	SER	0	-0.102	-0.061	22.403	0.014	0.014	0.000	0.000	0.000	0.000
455	A	486	ILE	0	0.007	0.001	22.820	0.007	0.007	0.000	0.000	0.000	0.000
456	A	487	PHE	0	0.025	-0.003	17.922	0.005	0.005	0.000	0.000	0.000	0.000
457	A	488	ARG	1	0.826	0.914	22.406	0.027	0.027	0.000	0.000	0.000	0.000
458	A	489	LYS	1	0.873	0.932	25.665	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	490	SER	0	-0.013	0.005	23.310	0.001	0.001	0.000	0.000	0.000	0.000
460	A	491	THR	0	0.007	0.005	25.865	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	492	ILE	0	-0.021	0.001	21.963	0.007	0.007	0.000	0.000	0.000	0.000
462	A	493	ASN	0	-0.014	-0.011	20.132	-0.025	-0.025	0.000	0.000	0.000	0.000
463	A	494	VAL	0	-0.013	-0.026	15.407	0.013	0.013	0.000	0.000	0.000	0.000
464	A	495	GLU	-1	-0.849	-0.922	14.754	0.244	0.244	0.000	0.000	0.000	0.000
465	A	496	ASP	-1	-0.854	-0.892	16.186	0.221	0.221	0.000	0.000	0.000	0.000
466	A	497	ILE	0	-0.104	-0.057	16.681	-0.019	-0.019	0.000	0.000	0.000	0.000
467	A	498	SER	0	0.001	0.012	15.051	0.059	0.059	0.000	0.000	0.000	0.000
468	A	499	LYS	1	0.889	0.933	7.805	-1.837	-1.837	0.000	0.000	0.000	0.000
469	A	500	ASP	-1	-0.851	-0.925	13.477	0.430	0.430	0.000	0.000	0.000	0.000
470	A	501	GLU	-1	-0.782	-0.879	16.573	0.207	0.207	0.000	0.000	0.000	0.000
471	A	502	LEU	0	-0.053	-0.014	13.980	-0.044	-0.044	0.000	0.000	0.000	0.000
472	A	503	SER	0	-0.033	-0.024	17.500	0.004	0.004	0.000	0.000	0.000	0.000
473	A	504	LEU	0	-0.069	-0.024	17.868	-0.016	-0.016	0.000	0.000	0.000	0.000
474	A	505	THR	0	-0.035	-0.035	21.842	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	506	SER	0	0.026	0.011	25.240	-0.010	-0.010	0.000	0.000	0.000	0.000
476	A	507	ILE	0	0.039	0.008	25.175	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	508	TYR	0	-0.014	-0.015	25.429	-0.010	-0.010	0.000	0.000	0.000	0.000
478	A	509	GLU	-1	-0.767	-0.866	21.796	0.044	0.044	0.000	0.000	0.000	0.000
479	A	510	ILE	0	0.031	0.021	20.630	-0.005	-0.005	0.000	0.000	0.000	0.000
480	A	511	ASN	0	0.000	-0.014	20.845	-0.013	-0.013	0.000	0.000	0.000	0.000
481	A	512	LEU	0	0.001	0.005	18.597	-0.019	-0.019	0.000	0.000	0.000	0.000
482	A	513	GLY	0	0.032	0.014	16.711	-0.022	-0.022	0.000	0.000	0.000	0.000
483	A	514	LEU	0	-0.011	-0.012	16.445	-0.030	-0.030	0.000	0.000	0.000	0.000
484	A	515	HIS	0	-0.046	-0.029	17.974	-0.023	-0.023	0.000	0.000	0.000	0.000
485	A	516	ILE	0	0.017	0.015	12.886	-0.039	-0.039	0.000	0.000	0.000	0.000
486	A	517	LEU	0	-0.007	-0.007	12.081	-0.069	-0.069	0.000	0.000	0.000	0.000
487	A	518	LYS	1	0.855	0.958	14.369	0.090	0.090	0.000	0.000	0.000	0.000
488	A	519	PHE	0	0.013	0.019	11.319	-0.006	-0.006	0.000	0.000	0.000	0.000
489	A	520	PRO	0	0.044	0.007	11.846	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	521	ASP	-1	-0.745	-0.835	14.442	-0.228	-0.228	0.000	0.000	0.000	0.000
491	A	522	ILE	0	-0.019	-0.001	17.609	0.024	0.024	0.000	0.000	0.000	0.000
492	A	523	PHE	0	0.050	0.020	13.895	0.011	0.011	0.000	0.000	0.000	0.000
493	A	524	TYR	0	-0.006	0.007	17.321	0.024	0.024	0.000	0.000	0.000	0.000
494	A	525	TYR	0	-0.015	-0.015	18.898	0.028	0.028	0.000	0.000	0.000	0.000
495	A	526	ILE	0	0.004	0.017	19.858	0.018	0.018	0.000	0.000	0.000	0.000
496	A	527	LEU	0	0.033	0.009	16.637	0.020	0.020	0.000	0.000	0.000	0.000
497	A	528	LYS	1	0.812	0.893	21.113	0.217	0.217	0.000	0.000	0.000	0.000
498	A	529	ASN	0	0.006	0.009	24.423	0.010	0.010	0.000	0.000	0.000	0.000
499	A	530	MET	0	0.028	0.025	21.859	0.012	0.012	0.000	0.000	0.000	0.000
500	A	531	LEU	0	-0.070	-0.023	25.360	0.013	0.013	0.000	0.000	0.000	0.000
501	A	532	VAL	0	0.059	0.013	22.480	-0.003	-0.003	0.000	0.000	0.000	0.000
502	A	533	HIS	0	0.064	0.052	23.792	-0.015	-0.015	0.000	0.000	0.000	0.000
503	A	534	LYS	1	0.774	0.861	23.607	0.144	0.144	0.000	0.000	0.000	0.000
504	A	535	LEU	0	0.033	0.018	17.784	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	536	ALA	0	0.004	0.009	21.425	0.002	0.002	0.000	0.000	0.000	0.000
506	A	537	GLU	-1	-0.813	-0.896	24.113	-0.124	-0.124	0.000	0.000	0.000	0.000
507	A	538	TYR	0	0.001	-0.017	16.186	-0.006	-0.006	0.000	0.000	0.000	0.000
508	A	539	MET	0	0.021	0.027	20.122	0.002	0.002	0.000	0.000	0.000	0.000
509	A	540	TYR	0	-0.003	-0.005	21.285	0.017	0.017	0.000	0.000	0.000	0.000
510	A	541	ASP	-1	-0.842	-0.922	23.598	-0.100	-0.100	0.000	0.000	0.000	0.000
511	A	542	LEU	0	-0.026	0.017	17.140	0.015	0.015	0.000	0.000	0.000	0.000
512	A	543	THR	0	-0.044	-0.032	21.200	0.020	0.020	0.000	0.000	0.000	0.000
513	A	544	THR	0	0.009	0.010	23.631	0.014	0.014	0.000	0.000	0.000	0.000
514	A	545	THR	0	0.003	-0.004	22.436	0.015	0.015	0.000	0.000	0.000	0.000
515	A	546	PHE	0	0.028	0.003	20.395	0.013	0.013	0.000	0.000	0.000	0.000
516	A	547	THR	0	-0.039	-0.024	23.058	0.015	0.015	0.000	0.000	0.000	0.000
517	A	548	ALA	0	-0.022	-0.006	26.707	0.009	0.009	0.000	0.000	0.000	0.000
518	A	549	PHE	0	0.017	0.005	22.225	0.008	0.008	0.000	0.000	0.000	0.000
519	A	550	TYR	0	0.016	0.011	25.446	0.008	0.008	0.000	0.000	0.000	0.000
520	A	551	GLU	-1	-0.770	-0.890	26.790	-0.012	-0.012	0.000	0.000	0.000	0.000
521	A	552	ASN	0	-0.050	-0.031	29.289	0.004	0.004	0.000	0.000	0.000	0.000
522	A	553	CYS	0	-0.032	-0.016	26.435	0.006	0.006	0.000	0.000	0.000	0.000
523	A	554	LYS	1	0.809	0.905	28.506	0.011	0.011	0.000	0.000	0.000	0.000
524	A	555	VAL	0	-0.013	-0.003	29.851	0.002	0.002	0.000	0.000	0.000	0.000
525	A	556	LEU	0	-0.022	0.005	28.020	0.001	0.001	0.000	0.000	0.000	0.000
526	A	557	ASN	0	0.009	-0.011	30.810	0.003	0.003	0.000	0.000	0.000	0.000
527	A	558	ASN	0	0.042	0.008	28.466	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	559	GLU	-1	-0.866	-0.901	27.342	0.084	0.084	0.000	0.000	0.000	0.000
529	A	560	ASN	0	-0.020	-0.021	22.994	0.025	0.025	0.000	0.000	0.000	0.000
530	A	561	GLU	-1	-0.968	-0.986	23.436	0.078	0.078	0.000	0.000	0.000	0.000
531	A	562	LYS	1	0.875	0.929	20.154	-0.224	-0.224	0.000	0.000	0.000	0.000
532	A	563	SER	0	0.034	0.036	18.855	0.011	0.011	0.000	0.000	0.000	0.000
533	A	564	ARG	1	0.874	0.926	18.890	-0.067	-0.067	0.000	0.000	0.000	0.000
534	A	565	LEU	0	0.018	0.019	19.254	-0.021	-0.021	0.000	0.000	0.000	0.000
535	A	566	LEU	0	0.069	0.023	13.925	-0.021	-0.021	0.000	0.000	0.000	0.000
536	A	567	LEU	0	-0.001	0.003	15.214	-0.028	-0.028	0.000	0.000	0.000	0.000
537	A	568	CYS	0	-0.072	-0.026	16.926	-0.041	-0.041	0.000	0.000	0.000	0.000
538	A	569	SER	0	0.011	0.016	14.046	-0.048	-0.048	0.000	0.000	0.000	0.000
539	A	570	ILE	0	0.047	0.029	11.124	-0.052	-0.052	0.000	0.000	0.000	0.000
540	A	571	THR	0	-0.006	-0.020	13.056	-0.073	-0.073	0.000	0.000	0.000	0.000
541	A	572	LYS	1	0.806	0.889	16.128	0.058	0.058	0.000	0.000	0.000	0.000
542	A	573	SER	0	-0.019	-0.017	10.991	-0.020	-0.020	0.000	0.000	0.000	0.000
543	A	574	LEU	0	0.019	0.010	12.452	-0.055	-0.055	0.000	0.000	0.000	0.000
544	A	575	LEU	0	-0.009	0.002	13.644	-0.014	-0.014	0.000	0.000	0.000	0.000
545	A	576	LYS	1	0.848	0.902	14.453	0.260	0.260	0.000	0.000	0.000	0.000
546	A	577	LEU	0	0.023	0.025	10.680	0.007	0.007	0.000	0.000	0.000	0.000
547	A	578	CYS	0	-0.043	-0.030	14.649	0.002	0.002	0.000	0.000	0.000	0.000
548	A	579	MET	0	0.017	-0.006	17.407	0.020	0.020	0.000	0.000	0.000	0.000
549	A	580	GLU	-1	-0.824	-0.887	16.267	-0.263	-0.263	0.000	0.000	0.000	0.000
550	A	581	LEU	0	-0.013	-0.002	14.515	0.010	0.010	0.000	0.000	0.000	0.000
551	A	582	LEU	0	-0.031	-0.009	18.468	0.018	0.018	0.000	0.000	0.000	0.000
552	A	583	GLY	0	0.003	-0.002	21.209	0.023	0.023	0.000	0.000	0.000	0.000
553	A	584	MET	0	-0.087	-0.026	22.577	0.019	0.019	0.000	0.000	0.000	0.000
554	A	585	LYS	1	0.894	0.947	22.200	0.100	0.100	0.000	0.000	0.000	0.000
555	A	586	PRO	0	-0.029	-0.014	19.059	0.015	0.015	0.000	0.000	0.000	0.000
556	A	587	ILE	0	0.016	0.012	22.244	0.007	0.007	0.000	0.000	0.000	0.000
557	A	588	GLU	-1	-0.756	-0.879	19.745	-0.095	-0.095	0.000	0.000	0.000	0.000
558	A	589	LYS	1	0.809	0.931	23.735	0.031	0.031	0.000	0.000	0.000	0.000
559	A	590	LEU	0	0.048	0.038	27.528	0.001	0.001	0.000	0.000	0.000	0.000

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