FMO DATABASE

FMODB ID: 769ZK

Calculation Name: 2VK9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VK9

Chain ID: A

ChEMBL ID:

UniProt ID: Q46149

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:

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	540
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11507270.829399
FMO2-HF: Nuclear repulsion	11288364.930182
FMO2-HF: Total energy	-218905.899218
FMO2-MP2: Total energy	-219548.201856

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:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-19.16	-8.5	8.241	-7.858	-11.042	-0.074

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.008

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	THR	0	-0.019	-0.009	2.813	-2.935	-0.042	0.655	-1.678	-1.870	-0.008
4	A	5	ARG	1	1.047	1.028	5.102	0.598	0.757	-0.001	-0.007	-0.151	0.000
5	A	6	GLU	-1	-0.644	-0.807	6.462	-0.407	-0.407	0.000	0.000	0.000	0.000
6	A	7	GLN	0	-0.075	-0.072	9.225	0.082	0.082	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.048	-0.012	7.880	0.076	0.076	0.000	0.000	0.000	0.000
8	A	9	MET	0	0.040	0.033	9.811	0.056	0.056	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.745	0.856	11.338	0.563	0.563	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.026	0.026	13.122	0.075	0.075	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.023	0.013	15.426	0.047	0.047	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.048	-0.031	17.262	0.045	0.045	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.009	0.000	19.713	0.024	0.024	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.042	0.011	23.130	0.010	0.010	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.003	-0.001	25.636	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.842	0.948	23.937	0.278	0.278	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.989	0.989	23.715	0.131	0.131	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.966	1.004	17.455	0.267	0.267	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.725	-0.819	21.768	-0.274	-0.274	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.012	-0.004	20.729	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.662	-0.826	19.504	-0.241	-0.241	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.002	-0.002	15.292	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.031	-0.034	15.910	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.072	0.045	15.316	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.008	0.013	11.940	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.057	-0.027	11.218	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.878	-0.938	10.896	-0.298	-0.298	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.006	-0.001	10.940	0.029	0.029	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.016	-0.001	5.361	0.052	0.052	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.928	-0.969	6.249	-0.454	-0.454	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.038	-0.019	7.450	0.153	0.153	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.013	0.010	2.675	-0.815	-0.034	0.360	-0.191	-0.950	0.001
33	A	34	ASN	0	-0.105	-0.082	2.576	-2.146	-0.485	0.526	-0.816	-1.370	-0.003
34	A	35	ARG	1	0.774	0.863	3.649	-0.039	0.303	0.010	-0.018	-0.334	-0.001
35	A	36	ASP	-1	-0.846	-0.889	6.169	0.204	0.204	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.007	-0.016	2.443	-0.893	-0.337	1.247	-0.253	-1.550	-0.001
37	A	38	GLU	-1	-0.874	-0.922	6.367	0.914	0.914	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.049	-0.032	9.204	-0.116	-0.116	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.024	-0.005	9.037	-0.102	-0.102	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.016	-0.001	12.440	0.016	0.016	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.046	0.014	11.692	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.854	0.915	12.063	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.830	-0.894	12.269	-0.134	-0.134	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.001	0.009	6.629	-0.074	-0.074	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.001	-0.025	8.994	-0.149	-0.149	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.056	-0.043	11.268	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.887	0.940	8.675	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.002	0.004	5.887	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.010	0.003	9.281	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.898	0.950	12.503	0.236	0.236	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.006	0.005	6.992	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.032	0.016	11.367	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.914	-0.954	13.697	-0.246	-0.246	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.020	-0.010	13.387	0.037	0.037	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.017	-0.005	13.521	0.031	0.031	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.806	-0.891	16.373	-0.387	-0.387	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.065	-0.025	19.275	0.060	0.060	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.053	-0.037	18.728	0.026	0.026	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.050	-0.038	19.237	0.032	0.032	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.038	-0.027	21.982	0.029	0.029	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.780	0.895	24.094	0.230	0.230	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.078	-0.060	22.787	0.033	0.033	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.091	0.059	24.935	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.026	-0.017	26.414	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.047	-0.034	22.577	0.010	0.010	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.044	0.010	23.474	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.743	0.839	18.767	0.312	0.312	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.002	-0.012	18.491	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.063	0.036	18.915	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.023	-0.004	15.891	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.011	-0.013	14.002	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.805	-0.864	14.581	-0.621	-0.621	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.014	-0.020	13.865	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.006	0.002	7.311	-0.152	-0.152	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.830	0.897	10.416	0.287	0.287	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.848	-0.932	11.883	-0.861	-0.861	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.107	-0.065	7.174	-0.251	-0.251	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.028	0.016	7.125	-0.541	-0.541	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.036	0.017	8.853	0.091	0.091	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.074	-0.053	6.946	0.243	0.243	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.794	-0.908	2.380	-13.158	-8.890	5.444	-4.895	-4.817	-0.062
82	A	83	LEU	0	-0.027	-0.001	5.655	0.763	0.763	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.845	0.930	8.660	0.818	0.818	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.779	-0.875	5.019	0.264	0.264	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.003	0.019	7.403	0.366	0.366	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.009	0.019	8.929	0.114	0.114	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.764	0.861	9.405	0.066	0.066	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.019	-0.013	7.867	-0.220	-0.220	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.014	0.000	11.457	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.779	0.895	14.021	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.036	0.015	14.648	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.075	-0.041	17.023	0.011	0.011	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.010	0.013	18.227	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.006	-0.017	21.003	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.006	0.020	23.700	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.007	-0.012	25.839	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.835	0.922	29.103	-0.094	-0.094	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.013	-0.002	31.989	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.008	0.011	32.687	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.025	-0.008	34.943	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.044	0.021	36.410	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.007	-0.012	37.740	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.038	-0.021	41.241	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.013	0.002	43.481	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.044	0.014	46.840	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.010	-0.004	49.895	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.005	0.012	50.931	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.035	0.027	46.323	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.036	0.025	48.230	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.805	-0.914	49.514	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.004	0.007	47.600	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.034	0.010	45.300	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.016	-0.001	45.455	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.754	-0.862	47.128	0.010	0.010	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.043	-0.064	41.906	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.005	-0.003	41.710	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.000	-0.003	42.972	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.022	0.025	41.031	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	TRP	0	-0.020	-0.028	33.937	0.006	0.006	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.943	0.971	39.504	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.063	-0.014	42.038	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.013	0.004	37.983	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.011	0.000	34.964	0.007	0.007	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.918	0.942	37.382	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.828	-0.900	33.483	0.066	0.066	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.049	-0.042	29.744	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.046	-0.023	35.837	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.023	-0.010	37.387	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.857	0.923	36.529	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.014	0.004	40.253	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.002	0.005	38.498	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	TYR	0	0.049	0.007	42.928	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.710	-0.819	46.210	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.938	0.975	48.234	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.048	-0.027	50.776	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.074	-0.071	48.858	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.007	0.008	50.614	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.035	-0.012	53.135	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.028	0.019	49.658	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.014	0.008	51.343	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.026	-0.015	52.738	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.010	0.009	53.483	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.888	0.948	48.519	0.033	0.033	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.029	-0.029	54.133	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.018	0.016	56.562	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.010	-0.001	55.175	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.017	0.008	52.911	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.028	0.006	57.504	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.787	-0.862	60.786	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.023	-0.039	59.156	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.031	-0.043	59.970	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.883	0.946	62.108	0.018	0.018	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.014	0.015	65.197	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.001	0.003	62.361	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.003	0.003	63.457	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.798	-0.879	67.035	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.025	-0.007	67.653	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.052	-0.035	67.510	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.008	-0.004	70.487	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.033	0.006	72.492	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.021	-0.020	69.620	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.031	-0.004	68.208	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.023	-0.001	68.790	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.874	-0.955	65.621	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.030	-0.012	67.717	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.021	-0.006	67.383	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.070	-0.064	63.647	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.091	0.065	63.553	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.053	-0.038	55.355	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.001	0.008	56.933	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.893	0.954	58.680	0.031	0.031	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.015	-0.004	59.171	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.002	-0.014	55.286	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.009	-0.009	56.538	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.771	-0.855	57.518	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.882	0.947	55.038	0.031	0.031	0.000	0.000	0.000	0.000
177	A	178	MET	0	-0.019	0.007	52.308	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.875	0.935	56.646	0.035	0.035	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.018	0.015	59.127	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.000	-0.005	54.426	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.041	-0.039	53.339	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.880	0.926	56.445	0.030	0.030	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.019	0.003	58.395	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.853	0.943	50.340	0.037	0.037	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.852	0.928	55.285	0.033	0.033	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.843	-0.912	56.561	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.007	0.012	54.583	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.887	0.927	49.755	0.034	0.034	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.026	-0.010	55.109	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.002	0.012	58.136	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.018	-0.003	50.223	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.840	-0.913	51.990	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.043	-0.027	55.296	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.007	0.001	57.447	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.836	0.918	51.064	0.026	0.026	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.042	-0.016	52.841	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ASN	0	-0.022	-0.012	55.554	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.052	-0.013	56.824	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.013	-0.012	54.283	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.033	-0.007	50.576	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.692	-0.858	53.984	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.843	-0.897	56.433	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.004	0.010	55.300	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.016	0.002	54.011	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.012	-0.009	58.456	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.007	0.021	61.621	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	PHE	0	0.065	0.023	59.495	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.014	-0.010	59.353	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.051	-0.033	63.091	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.035	-0.038	65.523	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.078	-0.052	63.978	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.046	-0.030	60.822	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.920	0.973	66.624	0.015	0.015	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.060	-0.054	62.119	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.824	-0.903	66.935	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	217	ILE	0	0.081	0.033	66.098	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.021	0.021	65.939	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.906	0.923	65.406	0.009	0.009	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.007	0.009	61.011	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.023	-0.008	61.303	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.026	0.000	62.070	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	GLN	0	0.029	0.026	58.775	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.897	0.973	57.298	0.009	0.009	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.782	-0.879	57.322	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.054	-0.027	58.587	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.029	-0.031	54.086	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.010	-0.011	53.921	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.048	-0.043	54.127	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.810	0.902	52.822	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	MET	0	-0.014	-0.003	47.254	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.000	-0.004	50.437	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.035	-0.015	52.278	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.039	-0.012	47.991	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.031	-0.017	47.934	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.032	-0.001	46.017	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.002	-0.013	43.113	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.792	-0.903	45.077	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.022	-0.024	42.490	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.122	-0.073	44.764	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.036	-0.010	47.406	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.729	-0.831	40.933	0.013	0.013	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.051	-0.013	40.743	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.009	0.017	37.984	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.037	0.024	38.406	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	THR	0	0.029	-0.001	37.421	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.025	0.002	37.487	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.871	0.937	34.829	0.063	0.063	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.055	0.033	34.124	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.896	0.947	38.394	0.016	0.016	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.021	-0.010	41.812	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	TYR	0	-0.009	-0.045	36.218	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	TYR	0	-0.030	-0.030	41.485	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	TYR	0	0.034	0.000	42.862	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.015	0.008	43.220	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.734	-0.811	41.908	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.039	-0.011	45.290	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	ILE	0	-0.034	-0.008	48.122	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.024	-0.002	47.886	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.025	-0.054	45.170	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	ASN	0	-0.028	-0.027	48.291	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.003	0.007	42.653	0.004	0.004	0.000	0.000	0.000	0.000
262	A	263	LEU	0	0.054	0.006	44.117	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.015	0.024	40.874	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.034	0.026	39.464	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.002	-0.003	39.593	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.044	0.021	39.903	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.789	-0.857	35.654	-0.049	-0.049	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.040	-0.023	35.336	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.019	-0.010	36.385	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.819	0.893	33.756	0.035	0.035	0.000	0.000	0.000	0.000
271	A	272	ILE	0	0.008	0.016	30.850	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.024	-0.006	32.406	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.014	-0.010	34.600	0.005	0.005	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.010	0.004	29.211	0.006	0.006	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.911	0.946	28.076	0.040	0.040	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.733	0.868	31.106	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	TYR	0	-0.061	-0.072	33.426	0.004	0.004	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.005	0.022	29.376	0.008	0.008	0.000	0.000	0.000	0.000
279	A	280	GLY	0	-0.028	-0.007	28.561	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.016	-0.020	28.536	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.047	-0.041	30.844	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	CYS	0	-0.037	-0.029	32.444	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.756	-0.863	35.118	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.002	-0.012	37.958	0.003	0.003	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.808	-0.866	39.937	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	287	PHE	0	-0.038	-0.020	32.871	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.008	0.014	37.500	0.003	0.003	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.039	0.016	35.257	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.021	0.027	33.129	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	291	VAL	0	0.022	0.004	34.110	0.004	0.004	0.000	0.000	0.000	0.000
291	A	292	ASN	0	-0.017	-0.007	34.496	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.004	-0.024	34.259	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.009	-0.004	31.626	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.036	-0.002	34.545	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	PHE	0	0.002	-0.010	37.846	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	ASN	0	-0.013	-0.003	34.014	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.915	-0.932	38.251	0.020	0.020	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.072	-0.046	41.351	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	300	SER	0	0.016	0.007	42.524	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.862	0.943	40.683	0.020	0.020	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.037	0.022	43.628	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	303	ASN	0	0.004	-0.005	45.602	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.012	-0.001	45.449	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	305	MET	0	-0.026	0.016	44.674	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.736	-0.862	40.933	-0.032	-0.032	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.001	-0.020	38.080	0.004	0.004	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.003	0.001	37.372	0.002	0.002	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.027	0.002	39.743	0.003	0.003	0.000	0.000	0.000	0.000
309	A	310	TRP	0	0.033	0.015	40.092	0.002	0.002	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.810	-0.907	35.937	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	312	ALA	0	0.014	0.013	40.121	0.003	0.003	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.014	0.002	42.691	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.013	-0.005	40.485	0.002	0.002	0.000	0.000	0.000	0.000
314	A	315	PHE	0	0.023	0.008	40.969	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.747	-0.857	42.887	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.026	0.021	46.085	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.002	-0.001	40.873	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.017	-0.009	45.156	0.002	0.002	0.000	0.000	0.000	0.000
319	A	320	ASN	0	-0.069	-0.049	46.738	0.001	0.001	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.815	-0.914	48.852	0.014	0.014	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.790	0.900	45.580	-0.027	-0.027	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.904	0.954	48.702	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	324	LEU	0	0.002	0.007	43.668	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	MET	0	-0.088	-0.034	44.603	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	ASN	0	-0.042	-0.035	49.437	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.068	-0.032	51.641	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	328	TYR	0	0.027	0.005	44.113	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	329	PRO	0	0.044	0.028	50.201	0.001	0.001	0.000	0.000	0.000	0.000
329	A	330	TYR	0	0.058	-0.002	49.572	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.948	0.982	48.896	0.014	0.014	0.000	0.000	0.000	0.000
331	A	332	TYR	0	-0.041	-0.030	46.410	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	333	MET	0	-0.030	-0.005	47.454	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.919	-0.951	49.743	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	335	GLN	0	-0.056	-0.023	48.299	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	VAL	0	-0.036	-0.014	47.807	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	PRO	0	0.035	0.028	50.776	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	SER	0	0.040	-0.010	52.853	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.909	-0.940	53.825	0.002	0.002	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.008	0.001	47.816	0.002	0.002	0.000	0.000	0.000	0.000
340	A	341	LYS	1	0.881	0.947	49.301	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.756	-0.870	50.383	0.013	0.013	0.000	0.000	0.000	0.000
342	A	343	ARG	1	0.882	0.964	45.135	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.016	-0.002	44.888	0.002	0.002	0.000	0.000	0.000	0.000
344	A	345	LEU	0	-0.060	-0.021	47.239	0.002	0.002	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.027	-0.032	49.584	0.003	0.003	0.000	0.000	0.000	0.000
346	A	347	PHE	0	0.020	0.016	41.079	0.003	0.003	0.000	0.000	0.000	0.000
347	A	348	VAL	0	0.009	-0.004	44.332	0.003	0.003	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.754	0.839	46.047	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	350	ASN	0	-0.062	-0.037	47.973	0.003	0.003	0.000	0.000	0.000	0.000
350	A	351	HIS	1	0.847	0.932	40.660	-0.033	-0.033	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.774	-0.883	41.835	0.043	0.043	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.025	-0.023	42.457	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	354	ASN	0	-0.059	-0.055	38.775	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.844	-0.893	37.549	0.049	0.049	0.000	0.000	0.000	0.000
355	A	356	LEU	0	-0.021	-0.005	37.742	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	357	ILE	0	-0.049	-0.019	37.692	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	358	LEU	0	0.000	0.003	31.019	0.005	0.005	0.000	0.000	0.000	0.000
358	A	359	PRO	0	-0.024	0.000	33.063	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	360	LEU	0	-0.005	-0.012	30.515	0.003	0.003	0.000	0.000	0.000	0.000
360	A	361	GLY	0	0.028	0.022	29.313	0.006	0.006	0.000	0.000	0.000	0.000
361	A	362	ASP	-1	-0.886	-0.926	26.300	0.115	0.115	0.000	0.000	0.000	0.000
362	A	363	ILE	0	0.039	0.017	23.902	0.017	0.017	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.871	0.939	19.687	-0.169	-0.169	0.000	0.000	0.000	0.000
364	A	365	ILE	0	-0.033	-0.015	19.567	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	366	SER	0	0.014	0.005	14.904	0.004	0.004	0.000	0.000	0.000	0.000
366	A	367	GLN	0	0.032	0.001	17.024	-0.039	-0.039	0.000	0.000	0.000	0.000
367	A	368	LEU	0	0.021	0.001	12.596	-0.022	-0.022	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.800	-0.868	17.164	-0.041	-0.041	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.014	0.013	19.207	0.019	0.019	0.000	0.000	0.000	0.000
370	A	371	LEU	0	-0.008	0.000	19.858	-0.013	-0.013	0.000	0.000	0.000	0.000
371	A	372	LEU	0	0.006	-0.002	23.371	0.006	0.006	0.000	0.000	0.000	0.000
372	A	373	SER	0	0.029	0.024	25.884	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.726	0.833	22.679	0.111	0.111	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.048	0.039	27.952	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.883	0.928	30.779	0.033	0.033	0.000	0.000	0.000	0.000
376	A	377	ALA	0	0.029	0.016	32.283	0.004	0.004	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.025	0.001	34.124	0.002	0.002	0.000	0.000	0.000	0.000
378	A	379	THR	0	-0.003	0.000	33.077	0.003	0.003	0.000	0.000	0.000	0.000
379	A	380	GLY	0	0.009	0.013	33.874	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	381	LYS	1	0.834	0.915	28.447	0.121	0.121	0.000	0.000	0.000	0.000
381	A	382	LYS	1	0.854	0.892	24.008	0.076	0.076	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.009	-0.005	27.912	-0.020	-0.020	0.000	0.000	0.000	0.000
383	A	384	PHE	0	0.034	0.017	22.050	0.008	0.008	0.000	0.000	0.000	0.000
384	A	385	SER	0	0.007	0.006	28.205	0.001	0.001	0.000	0.000	0.000	0.000
385	A	386	ASN	0	-0.013	-0.014	30.084	0.001	0.001	0.000	0.000	0.000	0.000
386	A	387	ALA	0	0.030	0.029	31.605	0.005	0.005	0.000	0.000	0.000	0.000
387	A	388	PHE	0	0.020	-0.001	28.550	0.007	0.007	0.000	0.000	0.000	0.000
388	A	389	ILE	0	-0.029	-0.007	27.463	-0.009	-0.009	0.000	0.000	0.000	0.000
389	A	390	ILE	0	0.003	0.011	25.193	0.010	0.010	0.000	0.000	0.000	0.000
390	A	391	SER	0	0.037	-0.010	24.472	-0.015	-0.015	0.000	0.000	0.000	0.000
391	A	392	ASN	0	0.040	0.035	23.281	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	393	ASN	0	0.016	0.008	25.360	-0.006	-0.006	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.870	-0.939	21.893	0.038	0.038	0.000	0.000	0.000	0.000
394	A	395	SER	0	-0.029	-0.014	21.375	-0.013	-0.013	0.000	0.000	0.000	0.000
395	A	396	LEU	0	0.017	0.020	16.799	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	397	THR	0	0.034	0.001	19.302	-0.022	-0.022	0.000	0.000	0.000	0.000
397	A	398	LEU	0	-0.003	0.018	21.705	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	399	ASN	0	-0.053	-0.040	23.563	0.002	0.002	0.000	0.000	0.000	0.000
399	A	400	ASN	0	0.028	0.013	20.177	0.010	0.010	0.000	0.000	0.000	0.000
400	A	401	LEU	0	0.008	0.004	24.425	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	402	ILE	0	-0.027	-0.017	27.187	0.004	0.004	0.000	0.000	0.000	0.000
402	A	403	SER	0	-0.020	-0.025	26.606	0.005	0.005	0.000	0.000	0.000	0.000
403	A	404	GLN	0	-0.040	-0.045	25.723	0.010	0.010	0.000	0.000	0.000	0.000
404	A	405	LEU	0	-0.013	-0.001	29.376	0.002	0.002	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.857	-0.929	32.107	-0.059	-0.059	0.000	0.000	0.000	0.000
406	A	407	ASN	0	-0.024	0.004	30.612	0.002	0.002	0.000	0.000	0.000	0.000
407	A	408	ARG	1	0.815	0.902	29.230	0.123	0.123	0.000	0.000	0.000	0.000
408	A	409	TYR	0	-0.010	-0.041	34.833	0.002	0.002	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.843	-0.894	35.893	-0.056	-0.056	0.000	0.000	0.000	0.000
410	A	411	ILE	0	-0.005	0.008	33.926	0.003	0.003	0.000	0.000	0.000	0.000
411	A	412	LEU	0	-0.001	0.019	38.110	0.003	0.003	0.000	0.000	0.000	0.000
412	A	413	ASN	0	0.002	-0.023	40.630	0.004	0.004	0.000	0.000	0.000	0.000
413	A	414	SER	0	-0.085	-0.048	40.831	0.003	0.003	0.000	0.000	0.000	0.000
414	A	415	ILE	0	0.037	0.028	42.456	0.002	0.002	0.000	0.000	0.000	0.000
415	A	416	ILE	0	-0.032	-0.003	44.672	0.003	0.003	0.000	0.000	0.000	0.000
416	A	417	GLN	0	-0.028	-0.024	45.225	0.005	0.005	0.000	0.000	0.000	0.000
417	A	418	GLU	-1	-0.791	-0.877	48.112	-0.038	-0.038	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.884	0.925	49.290	0.054	0.054	0.000	0.000	0.000	0.000
419	A	420	PHE	0	-0.024	0.000	50.698	0.002	0.002	0.000	0.000	0.000	0.000
420	A	421	LYS	1	0.844	0.906	52.314	0.039	0.039	0.000	0.000	0.000	0.000
421	A	422	ILE	0	-0.007	0.010	53.607	0.002	0.002	0.000	0.000	0.000	0.000
422	A	423	CYS	0	-0.061	-0.014	55.056	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	GLU	-1	-0.844	-0.904	56.920	-0.029	-0.029	0.000	0.000	0.000	0.000
424	A	425	THR	0	-0.040	-0.033	59.149	0.001	0.001	0.000	0.000	0.000	0.000
425	A	426	TYR	0	0.062	0.022	51.277	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	427	ASP	-1	-0.797	-0.898	55.623	-0.038	-0.038	0.000	0.000	0.000	0.000
427	A	428	SER	0	-0.017	0.009	57.037	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	429	TYR	0	0.039	-0.004	48.556	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	430	ILE	0	0.002	-0.008	51.477	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	431	ASN	0	-0.050	-0.027	51.400	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	432	SER	0	0.069	0.043	52.172	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	433	VAL	0	-0.007	-0.003	46.665	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	434	SER	0	-0.034	-0.010	47.516	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	435	GLU	-1	-0.854	-0.930	47.813	-0.055	-0.055	0.000	0.000	0.000	0.000
435	A	436	LEU	0	0.059	0.022	45.458	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	437	VAL	0	-0.003	0.015	42.333	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	438	LEU	0	-0.044	-0.010	42.967	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	439	GLU	-1	-0.956	-0.965	44.372	-0.066	-0.066	0.000	0.000	0.000	0.000
439	A	440	THR	0	-0.081	-0.060	41.041	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	441	THR	0	-0.052	-0.039	38.208	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	442	PRO	0	-0.039	-0.016	34.537	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	443	LYS	1	0.955	0.980	36.353	0.122	0.122	0.000	0.000	0.000	0.000
443	A	444	ASN	0	-0.037	-0.019	31.816	0.008	0.008	0.000	0.000	0.000	0.000
444	A	445	LEU	0	0.012	0.014	31.720	-0.006	-0.006	0.000	0.000	0.000	0.000
445	A	446	SER	0	0.020	-0.009	28.894	0.006	0.006	0.000	0.000	0.000	0.000
446	A	447	MET	0	0.036	0.004	31.011	0.014	0.014	0.000	0.000	0.000	0.000
447	A	448	ASP	-1	-0.830	-0.907	28.513	-0.159	-0.159	0.000	0.000	0.000	0.000
448	A	449	GLY	0	0.037	0.003	31.536	0.010	0.010	0.000	0.000	0.000	0.000
449	A	450	SER	0	0.010	0.004	32.901	0.013	0.013	0.000	0.000	0.000	0.000
450	A	451	SER	0	-0.037	-0.036	34.751	0.010	0.010	0.000	0.000	0.000	0.000
451	A	452	PHE	0	-0.052	-0.016	34.198	0.008	0.008	0.000	0.000	0.000	0.000
452	A	453	TYR	0	0.053	0.009	35.134	0.005	0.005	0.000	0.000	0.000	0.000
453	A	454	GLN	0	-0.044	-0.023	38.768	0.010	0.010	0.000	0.000	0.000	0.000
454	A	455	GLN	0	-0.056	-0.022	38.804	0.010	0.010	0.000	0.000	0.000	0.000
455	A	456	ILE	0	0.005	0.013	39.434	0.006	0.006	0.000	0.000	0.000	0.000
456	A	457	ILE	0	0.019	0.007	42.796	0.005	0.005	0.000	0.000	0.000	0.000
457	A	458	GLY	0	-0.003	0.011	44.901	0.004	0.004	0.000	0.000	0.000	0.000
458	A	459	TYR	0	-0.018	-0.029	42.887	0.003	0.003	0.000	0.000	0.000	0.000
459	A	460	LEU	0	0.007	0.008	45.107	0.002	0.002	0.000	0.000	0.000	0.000
460	A	461	SER	0	-0.013	-0.016	48.070	0.003	0.003	0.000	0.000	0.000	0.000
461	A	462	SER	0	-0.047	-0.033	44.360	0.001	0.001	0.000	0.000	0.000	0.000
462	A	463	GLY	0	0.022	0.018	46.675	0.002	0.002	0.000	0.000	0.000	0.000
463	A	464	PHE	0	-0.003	-0.008	48.093	0.004	0.004	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.957	0.975	49.944	0.051	0.051	0.000	0.000	0.000	0.000
465	A	466	PRO	0	-0.026	-0.017	49.487	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	467	GLU	-1	-0.911	-0.948	45.943	-0.052	-0.052	0.000	0.000	0.000	0.000
467	A	468	VAL	0	-0.013	-0.001	45.094	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	469	ASN	0	0.025	0.015	40.396	0.004	0.004	0.000	0.000	0.000	0.000
469	A	470	SER	0	0.073	0.019	40.326	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	471	THR	0	0.053	0.028	39.191	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	472	VAL	0	-0.016	0.011	34.849	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	473	PHE	0	0.033	0.002	34.355	-0.006	-0.006	0.000	0.000	0.000	0.000
473	A	474	PHE	0	-0.015	-0.008	34.570	-0.006	-0.006	0.000	0.000	0.000	0.000
474	A	475	SER	0	-0.039	-0.055	35.056	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	476	GLY	0	0.066	0.042	34.148	0.002	0.002	0.000	0.000	0.000	0.000
476	A	477	PRO	0	-0.006	-0.027	31.021	-0.007	-0.007	0.000	0.000	0.000	0.000
477	A	478	ASN	0	0.010	0.017	29.521	-0.005	-0.005	0.000	0.000	0.000	0.000
478	A	479	ILE	0	0.004	0.019	28.813	-0.013	-0.013	0.000	0.000	0.000	0.000
479	A	480	TYR	0	0.031	0.022	26.901	-0.004	-0.004	0.000	0.000	0.000	0.000
480	A	481	SER	0	-0.013	-0.003	24.633	-0.008	-0.008	0.000	0.000	0.000	0.000
481	A	482	SER	0	-0.022	-0.018	23.857	-0.016	-0.016	0.000	0.000	0.000	0.000
482	A	483	ALA	0	0.006	0.014	23.914	-0.015	-0.015	0.000	0.000	0.000	0.000
483	A	484	THR	0	-0.051	-0.045	19.602	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	485	CYS	0	-0.078	-0.029	19.458	-0.043	-0.043	0.000	0.000	0.000	0.000
485	A	486	ASP	-1	-0.743	-0.856	19.572	-0.223	-0.223	0.000	0.000	0.000	0.000
486	A	487	THR	0	-0.012	-0.023	16.203	-0.028	-0.028	0.000	0.000	0.000	0.000
487	A	488	TYR	0	0.002	-0.014	12.757	-0.077	-0.077	0.000	0.000	0.000	0.000
488	A	489	HIS	0	-0.030	-0.029	14.770	-0.040	-0.040	0.000	0.000	0.000	0.000
489	A	490	PHE	0	-0.021	0.004	10.485	-0.013	-0.013	0.000	0.000	0.000	0.000
490	A	491	ILE	0	-0.003	0.012	16.230	0.018	0.018	0.000	0.000	0.000	0.000
491	A	492	LYS	1	0.951	0.961	20.026	0.172	0.172	0.000	0.000	0.000	0.000
492	A	493	ASN	0	-0.057	-0.016	23.183	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	494	THR	0	0.001	0.003	23.984	0.016	0.016	0.000	0.000	0.000	0.000
494	A	495	PHE	0	0.017	-0.001	26.490	0.012	0.012	0.000	0.000	0.000	0.000
495	A	496	ASP	-1	-0.823	-0.864	24.866	-0.214	-0.214	0.000	0.000	0.000	0.000
496	A	497	MET	0	-0.040	-0.007	25.259	0.010	0.010	0.000	0.000	0.000	0.000
497	A	498	LEU	0	0.022	0.029	18.118	-0.012	-0.012	0.000	0.000	0.000	0.000
498	A	499	SER	0	0.043	0.021	19.821	0.024	0.024	0.000	0.000	0.000	0.000
499	A	500	SER	0	0.023	-0.011	20.934	-0.007	-0.007	0.000	0.000	0.000	0.000
500	A	501	GLN	0	0.081	0.054	15.797	-0.015	-0.015	0.000	0.000	0.000	0.000
501	A	502	ASN	0	0.052	0.025	15.419	-0.031	-0.031	0.000	0.000	0.000	0.000
502	A	503	GLN	0	-0.013	-0.014	17.506	0.027	0.027	0.000	0.000	0.000	0.000
503	A	504	GLU	-1	-0.875	-0.929	18.778	-0.093	-0.093	0.000	0.000	0.000	0.000
504	A	505	ILE	0	-0.028	0.004	13.542	0.028	0.028	0.000	0.000	0.000	0.000
505	A	506	PHE	0	0.030	0.014	16.376	0.035	0.035	0.000	0.000	0.000	0.000
506	A	507	GLU	-1	-0.790	-0.853	19.842	-0.061	-0.061	0.000	0.000	0.000	0.000
507	A	508	ALA	0	0.000	0.001	22.217	0.017	0.017	0.000	0.000	0.000	0.000
508	A	509	SER	0	0.025	0.006	23.933	-0.007	-0.007	0.000	0.000	0.000	0.000
509	A	510	ASN	0	0.060	0.011	25.485	0.000	0.000	0.000	0.000	0.000	0.000
510	A	511	ASN	0	-0.013	0.003	27.639	-0.006	-0.006	0.000	0.000	0.000	0.000
511	A	512	LEU	0	-0.017	-0.009	25.808	0.005	0.005	0.000	0.000	0.000	0.000
512	A	513	TYR	0	-0.051	-0.035	28.512	-0.004	-0.004	0.000	0.000	0.000	0.000
513	A	514	PHE	0	-0.001	0.000	32.666	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	515	SER	0	-0.018	-0.026	34.970	0.001	0.001	0.000	0.000	0.000	0.000
515	A	516	LYS	1	0.811	0.921	34.655	0.020	0.020	0.000	0.000	0.000	0.000
516	A	517	THR	0	-0.002	-0.016	39.446	0.002	0.002	0.000	0.000	0.000	0.000
517	A	518	HIS	1	0.790	0.863	42.248	0.002	0.002	0.000	0.000	0.000	0.000
518	A	519	ASP	-1	-0.796	-0.859	44.436	-0.011	-0.011	0.000	0.000	0.000	0.000
519	A	520	GLU	-1	-0.755	-0.858	37.031	-0.032	-0.032	0.000	0.000	0.000	0.000
520	A	521	PHE	0	-0.012	-0.010	40.357	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	522	LYS	1	0.811	0.908	43.653	0.013	0.013	0.000	0.000	0.000	0.000
522	A	523	SER	0	0.031	-0.028	42.409	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	524	SER	0	-0.048	-0.039	41.391	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	525	TRP	0	-0.047	-0.028	42.879	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	526	LEU	0	-0.042	-0.010	42.716	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	527	LEU	0	-0.007	0.009	40.417	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	528	ARG	1	0.838	0.923	44.080	0.038	0.038	0.000	0.000	0.000	0.000
528	A	529	SER	0	0.087	0.048	47.375	0.000	0.000	0.000	0.000	0.000	0.000
529	A	530	ASN	0	-0.040	-0.022	50.028	0.000	0.000	0.000	0.000	0.000	0.000
530	A	531	ILE	0	0.018	0.002	50.316	0.001	0.001	0.000	0.000	0.000	0.000
531	A	532	ALA	0	0.000	0.003	53.435	0.000	0.000	0.000	0.000	0.000	0.000
532	A	533	GLU	-1	-0.863	-0.918	55.377	-0.027	-0.027	0.000	0.000	0.000	0.000
533	A	534	LYS	1	0.852	0.914	58.026	0.031	0.031	0.000	0.000	0.000	0.000
534	A	535	GLU	-1	-0.781	-0.883	59.701	-0.025	-0.025	0.000	0.000	0.000	0.000
535	A	536	PHE	0	0.015	0.018	59.724	0.001	0.001	0.000	0.000	0.000	0.000
536	A	537	GLN	0	0.031	0.014	58.280	0.001	0.001	0.000	0.000	0.000	0.000
537	A	538	LYS	1	0.845	0.910	62.893	0.025	0.025	0.000	0.000	0.000	0.000
538	A	539	LEU	0	-0.025	0.000	65.225	0.001	0.001	0.000	0.000	0.000	0.000
539	A	540	ILE	0	-0.048	-0.005	62.950	0.001	0.001	0.000	0.000	0.000	0.000
540	A	541	LYS	1	0.800	0.874	66.864	0.018	0.018	0.000	0.000	0.000	0.000

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