FMO DATABASE

FMODB ID: 4JN7N

Calculation Name: 4LOG-A-Xray372

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4LOG

Chain ID: A

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

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	553
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10941604.816667
FMO2-HF: Nuclear repulsion	10728025.974262
FMO2-HF: Total energy	-213578.842405
FMO2-MP2: Total energy	-214208.452163

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
63.683	62.413	20.339	-10.778	-8.291	0.08

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.928 / q_NPA : -0.952

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	7	GLY	0	0.009	0.010	3.380	-10.148	-6.638	0.001	-1.928	-1.583	0.004
4	A	8	LYS	1	0.746	0.848	1.836	-86.339	-92.977	20.191	-8.190	-5.363	0.071
5	A	9	LEU	0	0.015	0.018	4.241	3.863	3.879	0.000	-0.035	0.019	0.000
6	A	10	VAL	0	0.019	0.018	3.142	-8.362	-7.123	0.152	-0.558	-0.834	0.005
7	A	11	ILE	0	-0.013	-0.013	6.103	-2.267	-2.267	0.000	0.000	0.000	0.000
8	A	12	TRP	0	-0.041	-0.033	8.718	-1.409	-1.409	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.000	-0.005	11.550	-1.411	-1.411	0.000	0.000	0.000	0.000
10	A	14	ASN	0	0.011	-0.012	15.278	0.536	0.536	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.039	0.008	18.323	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.852	-0.900	20.345	13.358	13.358	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.890	0.938	19.941	-13.917	-13.917	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.041	0.043	21.519	0.179	0.179	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.003	-0.029	16.848	0.260	0.260	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.020	-0.022	17.320	1.657	1.657	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.024	0.011	19.723	0.038	0.038	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.002	0.012	14.699	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.063	0.025	15.350	0.711	0.711	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.871	-0.913	16.367	16.824	16.824	0.000	0.000	0.000	0.000
21	A	25	VAL	0	0.004	0.010	17.582	-0.349	-0.349	0.000	0.000	0.000	0.000
22	A	26	GLY	0	-0.002	-0.007	13.973	0.267	0.267	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.818	0.877	13.910	-17.434	-17.434	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.845	0.911	15.910	-14.656	-14.656	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.075	0.040	11.385	-0.493	-0.493	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.873	-0.918	11.614	25.836	25.836	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.828	0.911	13.512	-16.047	-16.047	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.819	-0.872	16.853	14.493	14.493	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.023	-0.034	13.291	0.222	0.222	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.041	-0.006	12.552	0.425	0.425	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.049	-0.010	8.208	2.245	2.245	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.934	0.963	6.727	-31.171	-31.171	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.021	0.015	7.812	3.173	3.173	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.051	-0.014	7.750	-2.976	-2.976	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.017	-0.009	9.057	2.075	2.075	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.883	-0.926	8.855	35.975	35.975	0.000	0.000	0.000	0.000
37	A	41	HIS	0	-0.049	-0.027	12.038	-0.284	-0.284	0.000	0.000	0.000	0.000
38	A	42	PRO	0	-0.001	-0.001	12.003	-1.536	-1.536	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.765	-0.875	14.982	17.644	17.644	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.831	0.942	18.181	-16.239	-16.239	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.031	0.005	13.524	0.621	0.621	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.797	-0.909	15.276	17.382	17.382	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.878	-0.955	17.795	14.522	14.522	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.791	0.898	13.239	-20.446	-20.446	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.074	0.040	10.035	0.738	0.738	0.000	0.000	0.000	0.000
46	A	50	PRO	0	-0.051	-0.038	12.724	0.788	0.788	0.000	0.000	0.000	0.000
47	A	51	GLN	0	-0.135	-0.061	14.124	-0.710	-0.710	0.000	0.000	0.000	0.000
48	A	52	VAL	0	0.010	0.002	8.727	-0.774	-0.774	0.000	0.000	0.000	0.000
49	A	53	ALA	0	0.039	0.031	9.907	1.344	1.344	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.062	-0.037	10.921	-0.771	-0.771	0.000	0.000	0.000	0.000
51	A	55	THR	0	-0.100	-0.038	11.692	-0.732	-0.732	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.006	-0.013	8.765	-1.304	-1.304	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.899	-0.934	5.121	52.501	52.581	-0.001	-0.004	-0.075	0.000
54	A	58	GLY	0	-0.004	-0.011	5.493	-6.335	-6.335	0.000	0.000	0.000	0.000
55	A	59	PRO	0	-0.027	0.007	4.481	8.559	8.760	-0.001	-0.005	-0.194	0.000
56	A	60	ASP	-1	-0.704	-0.812	4.764	49.917	50.012	-0.001	-0.002	-0.092	0.000
57	A	61	ILE	0	-0.049	-0.008	7.017	-4.848	-4.848	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.016	0.009	10.251	1.343	1.343	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.001	-0.015	12.636	-1.616	-1.616	0.000	0.000	0.000	0.000
60	A	64	TRP	0	-0.011	-0.020	16.082	0.250	0.250	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.001	0.015	19.049	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	66	HIS	0	0.013	-0.002	21.543	0.697	0.697	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.864	-0.928	23.149	12.896	12.896	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.936	0.952	19.856	-14.977	-14.977	0.000	0.000	0.000	0.000
65	A	69	PHE	0	-0.022	-0.020	16.800	0.456	0.456	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.022	0.015	20.378	0.104	0.104	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.027	-0.019	21.993	-0.125	-0.125	0.000	0.000	0.000	0.000
68	A	72	TYR	0	-0.011	-0.033	16.186	0.108	0.108	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.034	0.031	18.545	0.331	0.331	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.078	-0.027	20.113	-0.553	-0.553	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.040	-0.021	18.710	-0.518	-0.518	0.000	0.000	0.000	0.000
72	A	76	GLY	0	-0.019	-0.006	17.472	0.680	0.680	0.000	0.000	0.000	0.000
73	A	77	LEU	0	0.002	0.016	14.215	0.772	0.772	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.040	-0.019	13.420	1.541	1.541	0.000	0.000	0.000	0.000
75	A	79	ALA	0	-0.023	-0.018	13.074	-0.846	-0.846	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.860	-0.904	15.142	13.146	13.146	0.000	0.000	0.000	0.000
77	A	81	ILE	0	-0.049	-0.005	16.697	0.280	0.280	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.021	-0.021	18.861	-0.826	-0.826	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.035	0.037	21.431	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.849	-0.926	23.328	12.127	12.127	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.867	0.899	26.433	-9.754	-9.754	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.044	-0.025	28.791	-0.212	-0.212	0.000	0.000	0.000	0.000
83	A	87	PHE	0	0.011	0.003	22.805	-0.186	-0.186	0.000	0.000	0.000	0.000
84	A	88	GLN	0	0.000	-0.009	26.576	-0.296	-0.296	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.808	-0.867	28.182	9.505	9.505	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.966	0.992	26.166	-12.021	-12.021	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.038	0.040	24.335	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	92	TYR	0	0.021	0.010	29.102	-0.429	-0.429	0.000	0.000	0.000	0.000
89	A	93	PRO	0	0.005	-0.010	30.498	0.266	0.266	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.019	0.006	31.490	0.149	0.149	0.000	0.000	0.000	0.000
91	A	95	THR	0	0.000	-0.013	27.446	0.266	0.266	0.000	0.000	0.000	0.000
92	A	96	TRP	0	0.030	-0.006	22.950	0.565	0.565	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.852	-0.890	27.035	10.281	10.281	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.011	0.018	26.795	-0.116	-0.116	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.031	-0.004	22.311	0.284	0.284	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.816	0.903	23.359	-10.314	-10.314	0.000	0.000	0.000	0.000
97	A	101	TYR	0	0.092	0.024	23.720	-0.262	-0.262	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.012	0.019	25.401	-0.153	-0.153	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.025	0.009	27.796	-0.112	-0.112	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.772	0.870	22.683	-12.963	-12.963	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.001	-0.005	22.562	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	106	ILE	0	0.010	0.004	19.278	0.426	0.426	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.001	-0.007	18.169	0.925	0.925	0.000	0.000	0.000	0.000
104	A	108	TYR	0	-0.030	-0.058	16.965	-0.683	-0.683	0.000	0.000	0.000	0.000
105	A	109	PRO	0	-0.024	-0.007	20.408	0.368	0.368	0.000	0.000	0.000	0.000
106	A	110	ILE	0	0.004	-0.005	19.793	0.086	0.086	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.039	0.005	23.264	-0.413	-0.413	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.057	-0.026	25.799	0.141	0.141	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.905	-0.950	27.483	11.225	11.225	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.022	-0.002	30.656	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.037	0.004	33.939	-0.098	-0.098	0.000	0.000	0.000	0.000
112	A	116	SER	0	0.011	0.002	36.943	-0.128	-0.128	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.009	-0.007	39.631	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.013	0.003	38.844	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	119	TYR	0	0.005	-0.004	43.379	-0.152	-0.152	0.000	0.000	0.000	0.000
116	A	120	ASN	0	0.076	0.029	46.530	0.054	0.054	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.900	0.945	46.546	-6.984	-6.984	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.867	-0.925	50.843	6.214	6.214	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.103	-0.052	52.062	-0.140	-0.140	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.007	-0.018	51.316	-0.112	-0.112	0.000	0.000	0.000	0.000
121	A	125	PRO	0	0.002	0.012	52.022	0.132	0.132	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.074	-0.051	52.907	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.004	0.008	48.681	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.016	0.027	50.989	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.944	0.968	48.038	-6.520	-6.520	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.078	-0.040	50.438	0.084	0.084	0.000	0.000	0.000	0.000
127	A	131	TRP	0	0.058	-0.007	45.314	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.814	-0.929	51.786	5.977	5.977	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.914	-0.927	54.628	5.789	5.789	0.000	0.000	0.000	0.000
130	A	134	ILE	0	-0.008	-0.007	50.264	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.006	0.001	54.545	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.046	-0.027	57.126	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.060	0.038	53.906	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.771	-0.876	55.494	5.847	5.847	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.933	0.964	57.106	-5.042	-5.042	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.953	-0.974	59.971	5.330	5.330	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.028	0.008	54.558	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.833	0.898	55.394	-5.815	-5.815	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.023	0.011	59.622	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.878	0.946	59.974	-5.278	-5.278	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.001	-0.003	59.505	0.064	0.064	0.000	0.000	0.000	0.000
142	A	146	LYS	1	0.850	0.927	54.278	-5.855	-5.855	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.011	-0.015	52.092	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	148	ALA	0	0.068	0.043	52.859	0.066	0.066	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.012	0.001	46.209	0.099	0.099	0.000	0.000	0.000	0.000
146	A	150	MET	0	-0.002	0.001	46.924	-0.104	-0.104	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.022	0.010	42.242	0.118	0.118	0.000	0.000	0.000	0.000
148	A	152	ASN	0	0.041	0.021	37.992	-0.259	-0.259	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.016	-0.007	41.514	0.077	0.077	0.000	0.000	0.000	0.000
150	A	154	GLN	0	-0.040	-0.018	40.403	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.822	-0.891	35.711	9.005	9.005	0.000	0.000	0.000	0.000
152	A	156	PRO	0	0.018	0.021	37.149	-0.114	-0.114	0.000	0.000	0.000	0.000
153	A	157	TYR	0	-0.010	-0.011	32.359	-0.142	-0.142	0.000	0.000	0.000	0.000
154	A	158	PHE	0	0.000	-0.019	35.193	0.023	0.023	0.000	0.000	0.000	0.000
155	A	159	THR	0	0.000	0.008	39.069	-0.152	-0.152	0.000	0.000	0.000	0.000
156	A	160	TRP	0	-0.027	0.001	38.363	-0.268	-0.268	0.000	0.000	0.000	0.000
157	A	161	PRO	0	0.021	0.012	39.187	-0.132	-0.132	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.038	0.004	41.493	-0.116	-0.116	0.000	0.000	0.000	0.000
159	A	163	ILE	0	-0.025	-0.021	43.288	-0.155	-0.155	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.053	0.032	41.509	-0.130	-0.130	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.000	0.009	43.570	-0.094	-0.094	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.873	-0.927	45.682	6.217	6.217	0.000	0.000	0.000	0.000
163	A	167	GLY	0	0.000	-0.009	46.077	-0.145	-0.145	0.000	0.000	0.000	0.000
164	A	168	GLY	0	-0.062	-0.012	44.294	0.057	0.057	0.000	0.000	0.000	0.000
165	A	169	TYR	0	-0.068	-0.091	39.790	0.008	0.008	0.000	0.000	0.000	0.000
166	A	170	ALA	0	0.011	0.008	36.194	-0.093	-0.093	0.000	0.000	0.000	0.000
167	A	171	PHE	0	-0.007	-0.012	34.544	-0.081	-0.081	0.000	0.000	0.000	0.000
168	A	172	LYS	1	0.900	0.954	36.937	-7.586	-7.586	0.000	0.000	0.000	0.000
169	A	173	TYR	0	-0.080	-0.062	31.758	0.229	0.229	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.869	-0.914	36.502	7.577	7.577	0.000	0.000	0.000	0.000
171	A	175	ASN	0	-0.025	-0.022	36.505	0.086	0.086	0.000	0.000	0.000	0.000
172	A	176	GLY	0	-0.018	-0.002	32.521	0.155	0.155	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.855	0.921	27.626	-10.697	-10.697	0.000	0.000	0.000	0.000
174	A	178	TYR	0	0.021	0.004	30.230	-0.093	-0.093	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.864	-0.926	34.064	8.224	8.224	0.000	0.000	0.000	0.000
176	A	180	ILE	0	-0.045	-0.034	33.533	-0.142	-0.142	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.810	0.905	36.462	-8.357	-8.357	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.866	-0.891	39.898	7.308	7.308	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.060	0.013	39.347	0.200	0.200	0.000	0.000	0.000	0.000
180	A	184	GLY	0	0.016	0.030	41.490	-0.239	-0.239	0.000	0.000	0.000	0.000
181	A	185	VAL	0	0.007	0.001	41.199	0.002	0.002	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.853	-0.928	44.088	6.351	6.351	0.000	0.000	0.000	0.000
183	A	187	ASN	0	0.012	0.018	45.591	-0.173	-0.173	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.013	-0.013	48.889	-0.068	-0.068	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.013	-0.012	49.418	-0.061	-0.061	0.000	0.000	0.000	0.000
186	A	190	ALA	0	-0.017	0.012	46.670	0.070	0.070	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.876	0.920	48.023	-6.084	-6.084	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.072	-0.005	51.076	-0.090	-0.090	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.077	0.029	48.431	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	194	LEU	0	0.025	0.019	46.826	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.006	-0.025	49.184	-0.071	-0.071	0.000	0.000	0.000	0.000
192	A	196	PHE	0	-0.017	0.003	51.186	-0.063	-0.063	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.011	-0.005	46.113	-0.037	-0.037	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.002	-0.004	50.375	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	199	ASP	-1	-0.814	-0.905	52.480	5.595	5.595	0.000	0.000	0.000	0.000
196	A	200	LEU	0	-0.027	-0.006	50.370	-0.091	-0.091	0.000	0.000	0.000	0.000
197	A	201	ILE	0	-0.020	0.000	49.440	-0.062	-0.062	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.835	0.920	53.870	-5.602	-5.602	0.000	0.000	0.000	0.000
199	A	203	ASN	0	-0.048	-0.021	56.844	-0.132	-0.132	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.771	0.877	54.434	-5.952	-5.952	0.000	0.000	0.000	0.000
201	A	205	HIS	0	-0.036	-0.026	54.880	-0.073	-0.073	0.000	0.000	0.000	0.000
202	A	206	MET	0	-0.017	0.006	48.843	0.141	0.141	0.000	0.000	0.000	0.000
203	A	207	ASN	0	-0.039	-0.036	50.091	-0.232	-0.232	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.075	0.055	48.669	0.148	0.148	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.831	-0.904	47.436	6.498	6.498	0.000	0.000	0.000	0.000
206	A	210	THR	0	-0.085	-0.044	44.953	0.032	0.032	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.737	-0.865	40.888	7.920	7.920	0.000	0.000	0.000	0.000
208	A	212	TYR	0	-0.078	-0.045	36.018	-0.051	-0.051	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.035	-0.036	39.691	-0.115	-0.115	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.020	-0.017	40.704	-0.111	-0.111	0.000	0.000	0.000	0.000
211	A	215	ALA	0	-0.005	0.005	42.283	-0.150	-0.150	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.833	-0.908	37.314	8.670	8.670	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.003	0.001	41.820	-0.086	-0.086	0.000	0.000	0.000	0.000
214	A	218	ALA	0	-0.014	-0.008	44.401	-0.126	-0.126	0.000	0.000	0.000	0.000
215	A	219	PHE	0	-0.025	-0.015	43.512	-0.171	-0.171	0.000	0.000	0.000	0.000
216	A	220	ASN	0	0.019	-0.004	40.310	-0.159	-0.159	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.790	0.909	44.832	-6.729	-6.729	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.008	0.006	48.250	-0.123	-0.123	0.000	0.000	0.000	0.000
219	A	223	GLU	-1	-0.868	-0.927	50.077	6.295	6.295	0.000	0.000	0.000	0.000
220	A	224	THR	0	-0.014	-0.005	48.519	-0.071	-0.071	0.000	0.000	0.000	0.000
221	A	225	ALA	0	-0.039	-0.004	49.818	0.065	0.065	0.000	0.000	0.000	0.000
222	A	226	MET	0	-0.015	-0.013	47.281	0.085	0.085	0.000	0.000	0.000	0.000
223	A	227	THR	0	-0.003	-0.025	42.371	0.038	0.038	0.000	0.000	0.000	0.000
224	A	228	ILE	0	-0.005	-0.002	40.036	0.011	0.011	0.000	0.000	0.000	0.000
225	A	229	ASN	0	0.055	-0.003	36.615	0.282	0.282	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.068	0.032	34.080	-0.105	-0.105	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.000	-0.018	31.573	-0.150	-0.150	0.000	0.000	0.000	0.000
228	A	232	TRP	0	0.007	0.021	30.437	0.096	0.096	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.012	-0.002	32.088	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	234	TRP	0	0.005	0.004	34.758	-0.190	-0.190	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.055	0.035	33.202	-0.148	-0.148	0.000	0.000	0.000	0.000
232	A	236	ASN	0	-0.061	-0.030	35.370	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	237	ILE	0	-0.035	-0.012	36.919	-0.225	-0.225	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.874	-0.934	37.977	8.141	8.141	0.000	0.000	0.000	0.000
235	A	239	THR	0	-0.054	-0.010	37.695	-0.152	-0.152	0.000	0.000	0.000	0.000
236	A	240	SER	0	-0.021	0.007	40.332	-0.176	-0.176	0.000	0.000	0.000	0.000
237	A	241	LYS	1	0.837	0.880	41.401	-7.728	-7.728	0.000	0.000	0.000	0.000
238	A	242	VAL	0	0.040	0.040	45.325	-0.180	-0.180	0.000	0.000	0.000	0.000
239	A	243	ASN	0	-0.047	-0.034	45.736	0.313	0.313	0.000	0.000	0.000	0.000
240	A	244	TYR	0	0.016	0.023	39.336	-0.107	-0.107	0.000	0.000	0.000	0.000
241	A	245	GLY	0	-0.021	-0.017	43.884	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	246	VAL	0	-0.016	0.007	38.853	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	247	THR	0	-0.035	-0.029	42.146	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.005	0.002	42.638	0.106	0.106	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.019	-0.018	40.485	-0.171	-0.171	0.000	0.000	0.000	0.000
246	A	250	PRO	0	0.003	0.017	44.295	-0.053	-0.053	0.000	0.000	0.000	0.000
247	A	251	THR	0	0.016	0.010	46.862	0.110	0.110	0.000	0.000	0.000	0.000
248	A	252	PHE	0	-0.009	-0.010	48.945	-0.066	-0.066	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.886	0.962	50.606	-6.122	-6.122	0.000	0.000	0.000	0.000
250	A	254	GLY	0	-0.059	-0.044	52.510	-0.053	-0.053	0.000	0.000	0.000	0.000
251	A	255	GLN	0	-0.010	-0.005	47.680	0.182	0.182	0.000	0.000	0.000	0.000
252	A	256	PRO	0	0.024	0.004	44.248	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	257	SER	0	-0.002	-0.018	42.972	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	258	LYS	1	0.867	0.938	40.136	-7.214	-7.214	0.000	0.000	0.000	0.000
255	A	259	PRO	0	0.014	0.000	36.747	0.046	0.046	0.000	0.000	0.000	0.000
256	A	260	PHE	0	0.009	0.015	32.880	0.054	0.054	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.043	-0.012	30.288	0.102	0.102	0.000	0.000	0.000	0.000
258	A	262	GLY	0	0.011	0.004	28.130	0.175	0.175	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.007	-0.026	24.214	-0.068	-0.068	0.000	0.000	0.000	0.000
260	A	264	LEU	0	-0.004	0.017	19.867	0.488	0.488	0.000	0.000	0.000	0.000
261	A	265	SER	0	0.017	-0.011	20.473	-0.090	-0.090	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.037	0.008	15.751	0.592	0.592	0.000	0.000	0.000	0.000
263	A	267	GLY	0	0.052	0.034	15.536	-0.759	-0.759	0.000	0.000	0.000	0.000
264	A	268	ILE	0	-0.005	-0.004	11.144	1.447	1.447	0.000	0.000	0.000	0.000
265	A	269	ASN	0	0.023	0.002	7.397	-4.845	-4.845	0.000	0.000	0.000	0.000
266	A	270	ALA	0	0.021	0.010	10.521	0.305	0.305	0.000	0.000	0.000	0.000
267	A	271	ALA	0	-0.018	-0.008	8.304	-1.297	-1.297	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.045	-0.032	6.048	1.863	1.863	0.000	0.000	0.000	0.000
269	A	273	PRO	0	-0.013	-0.002	4.300	-5.253	-5.122	-0.001	-0.021	-0.109	0.000
270	A	274	ASN	0	-0.023	-0.024	4.194	-5.963	-5.867	-0.001	-0.035	-0.060	0.000
271	A	275	LYS	1	0.841	0.898	8.547	-25.801	-25.801	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.912	-0.961	11.735	17.013	17.013	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.011	0.016	8.662	-0.843	-0.843	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.011	-0.005	10.165	-1.062	-1.062	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.872	0.950	11.791	-16.141	-16.141	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.876	-0.947	14.957	15.476	15.476	0.000	0.000	0.000	0.000
277	A	281	PHE	0	-0.059	-0.027	13.192	-0.858	-0.858	0.000	0.000	0.000	0.000
278	A	282	LEU	0	-0.008	-0.018	14.159	-0.888	-0.888	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.828	-0.900	17.201	13.867	13.867	0.000	0.000	0.000	0.000
280	A	284	ASN	0	-0.077	-0.039	18.799	-1.525	-1.525	0.000	0.000	0.000	0.000
281	A	285	TYR	0	-0.059	-0.058	17.570	-0.077	-0.077	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.025	0.018	17.074	-0.682	-0.682	0.000	0.000	0.000	0.000
283	A	287	LEU	0	-0.012	0.000	19.783	-0.785	-0.785	0.000	0.000	0.000	0.000
284	A	288	THR	0	-0.013	-0.037	22.620	-0.586	-0.586	0.000	0.000	0.000	0.000
285	A	289	ASP	-1	-0.769	-0.857	25.073	10.941	10.941	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.920	-0.968	25.273	11.692	11.692	0.000	0.000	0.000	0.000
287	A	291	GLY	0	-0.021	-0.007	22.310	0.302	0.302	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.021	-0.036	22.397	0.416	0.416	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.841	-0.888	24.239	11.533	11.533	0.000	0.000	0.000	0.000
290	A	294	ALA	0	-0.017	-0.009	22.524	-0.148	-0.148	0.000	0.000	0.000	0.000
291	A	295	VAL	0	-0.047	-0.025	20.315	0.264	0.264	0.000	0.000	0.000	0.000
292	A	296	ASN	0	-0.011	-0.017	22.997	-0.344	-0.344	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.842	0.914	26.351	-11.941	-11.941	0.000	0.000	0.000	0.000
294	A	298	ASP	-1	-0.850	-0.906	22.246	14.014	14.014	0.000	0.000	0.000	0.000
295	A	299	LYS	1	0.827	0.893	22.929	-13.718	-13.718	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.007	0.015	25.819	0.287	0.287	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.014	-0.009	23.260	0.250	0.250	0.000	0.000	0.000	0.000
298	A	302	GLY	0	-0.033	-0.004	27.215	-0.067	-0.067	0.000	0.000	0.000	0.000
299	A	303	ALA	0	0.043	0.022	30.636	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	304	VAL	0	0.034	0.009	26.854	0.468	0.468	0.000	0.000	0.000	0.000
301	A	305	ALA	0	-0.033	-0.029	25.950	-0.381	-0.381	0.000	0.000	0.000	0.000
302	A	306	LEU	0	-0.021	-0.004	25.935	-0.206	-0.206	0.000	0.000	0.000	0.000
303	A	307	LYS	1	0.863	0.912	28.360	-9.706	-9.706	0.000	0.000	0.000	0.000
304	A	308	SER	0	-0.061	-0.043	30.218	-0.266	-0.266	0.000	0.000	0.000	0.000
305	A	309	TYR	0	0.081	0.033	27.841	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	310	GLU	-1	-0.836	-0.914	30.967	9.698	9.698	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.994	-1.017	32.578	8.592	8.592	0.000	0.000	0.000	0.000
308	A	312	GLU	-1	-0.946	-0.968	32.918	9.464	9.464	0.000	0.000	0.000	0.000
309	A	313	LEU	0	-0.028	-0.015	30.214	-0.178	-0.178	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.019	-0.003	34.857	-0.187	-0.187	0.000	0.000	0.000	0.000
311	A	315	LYS	1	0.932	0.967	37.720	-7.856	-7.856	0.000	0.000	0.000	0.000
312	A	316	ASP	-1	-0.828	-0.896	36.911	8.357	8.357	0.000	0.000	0.000	0.000
313	A	317	PRO	0	0.004	-0.004	38.781	0.046	0.046	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.838	0.890	36.030	-8.737	-8.737	0.000	0.000	0.000	0.000
315	A	319	ILE	0	0.019	0.015	32.994	0.042	0.042	0.000	0.000	0.000	0.000
316	A	320	ALA	0	0.008	0.010	36.160	0.059	0.059	0.000	0.000	0.000	0.000
317	A	321	ALA	0	-0.012	0.000	38.429	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	322	THR	0	-0.009	0.001	33.235	0.021	0.021	0.000	0.000	0.000	0.000
319	A	323	MET	0	0.019	0.022	31.552	0.049	0.049	0.000	0.000	0.000	0.000
320	A	324	GLU	-1	-0.837	-0.911	35.569	7.385	7.385	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.024	-0.017	38.127	-0.293	-0.293	0.000	0.000	0.000	0.000
322	A	326	ALA	0	-0.020	-0.014	33.628	-0.035	-0.035	0.000	0.000	0.000	0.000
323	A	327	GLN	0	-0.065	-0.031	35.359	-0.179	-0.179	0.000	0.000	0.000	0.000
324	A	328	LYS	1	0.807	0.900	37.164	-7.510	-7.510	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.002	0.008	37.177	-0.208	-0.208	0.000	0.000	0.000	0.000
326	A	330	GLU	-1	-0.865	-0.920	35.527	8.466	8.466	0.000	0.000	0.000	0.000
327	A	331	ILE	0	0.024	-0.005	29.573	0.137	0.137	0.000	0.000	0.000	0.000
328	A	332	MET	0	-0.022	0.005	29.274	-0.135	-0.135	0.000	0.000	0.000	0.000
329	A	333	PRO	0	0.034	0.017	29.249	0.389	0.389	0.000	0.000	0.000	0.000
330	A	334	ASN	0	0.016	0.009	24.989	-0.229	-0.229	0.000	0.000	0.000	0.000
331	A	335	ILE	0	-0.038	-0.006	26.152	0.378	0.378	0.000	0.000	0.000	0.000
332	A	336	PRO	0	0.038	0.007	26.731	-0.042	-0.042	0.000	0.000	0.000	0.000
333	A	337	GLN	0	-0.021	-0.019	28.323	-0.194	-0.194	0.000	0.000	0.000	0.000
334	A	338	MET	0	0.024	0.015	30.022	-0.463	-0.463	0.000	0.000	0.000	0.000
335	A	339	SER	0	-0.044	-0.007	29.721	-0.112	-0.112	0.000	0.000	0.000	0.000
336	A	340	ALA	0	0.042	0.035	32.240	-0.217	-0.217	0.000	0.000	0.000	0.000
337	A	341	PHE	0	0.004	-0.002	35.116	-0.288	-0.288	0.000	0.000	0.000	0.000
338	A	342	TRP	0	-0.005	-0.020	30.785	-0.403	-0.403	0.000	0.000	0.000	0.000
339	A	343	TYR	0	0.004	-0.008	35.710	-0.225	-0.225	0.000	0.000	0.000	0.000
340	A	344	ALA	0	-0.004	0.016	37.667	-0.254	-0.254	0.000	0.000	0.000	0.000
341	A	345	VAL	0	0.052	0.021	39.525	-0.238	-0.238	0.000	0.000	0.000	0.000
342	A	346	ARG	1	0.856	0.906	34.845	-8.959	-8.959	0.000	0.000	0.000	0.000
343	A	347	THR	0	-0.034	-0.019	40.589	-0.179	-0.179	0.000	0.000	0.000	0.000
344	A	348	ALA	0	-0.005	-0.011	43.452	-0.178	-0.178	0.000	0.000	0.000	0.000
345	A	349	VAL	0	0.001	-0.012	43.083	-0.200	-0.200	0.000	0.000	0.000	0.000
346	A	350	ILE	0	0.026	0.015	44.026	-0.168	-0.168	0.000	0.000	0.000	0.000
347	A	351	ASN	0	-0.017	0.000	45.963	-0.146	-0.146	0.000	0.000	0.000	0.000
348	A	352	ALA	0	0.020	0.017	48.750	-0.125	-0.125	0.000	0.000	0.000	0.000
349	A	353	ALA	0	-0.036	-0.007	48.401	-0.141	-0.141	0.000	0.000	0.000	0.000
350	A	354	SER	0	-0.066	-0.054	49.532	-0.123	-0.123	0.000	0.000	0.000	0.000
351	A	355	GLY	0	-0.023	-0.002	51.597	-0.117	-0.117	0.000	0.000	0.000	0.000
352	A	356	ARG	1	0.806	0.922	48.722	-6.691	-6.691	0.000	0.000	0.000	0.000
353	A	357	GLN	0	0.019	0.011	51.941	-0.109	-0.109	0.000	0.000	0.000	0.000
354	A	358	THR	0	-0.029	-0.066	53.689	0.070	0.070	0.000	0.000	0.000	0.000
355	A	359	VAL	0	0.025	0.011	50.950	0.117	0.117	0.000	0.000	0.000	0.000
356	A	360	ASP	-1	-0.833	-0.914	51.067	6.094	6.094	0.000	0.000	0.000	0.000
357	A	361	GLU	-1	-0.830	-0.896	51.723	5.884	5.884	0.000	0.000	0.000	0.000
358	A	362	ALA	0	-0.013	0.016	48.239	0.104	0.104	0.000	0.000	0.000	0.000
359	A	363	LEU	0	0.009	-0.002	46.010	0.176	0.176	0.000	0.000	0.000	0.000
360	A	364	LYS	1	0.839	0.924	47.003	-6.331	-6.331	0.000	0.000	0.000	0.000
361	A	365	ASP	-1	-0.900	-0.949	46.895	6.623	6.623	0.000	0.000	0.000	0.000
362	A	366	ALA	0	-0.056	-0.031	43.120	0.159	0.159	0.000	0.000	0.000	0.000
363	A	367	GLN	0	-0.068	-0.053	42.637	0.230	0.230	0.000	0.000	0.000	0.000
364	A	368	THR	0	-0.025	-0.010	43.438	0.144	0.144	0.000	0.000	0.000	0.000
365	A	369	ASN	0	-0.030	-0.050	40.849	0.253	0.253	0.000	0.000	0.000	0.000
366	A	370	ALA	0	0.055	0.033	38.347	0.212	0.212	0.000	0.000	0.000	0.000
367	A	371	ALA	0	0.017	0.021	37.896	0.207	0.207	0.000	0.000	0.000	0.000
368	A	372	ALA	0	-0.065	-0.025	39.678	-0.049	-0.049	0.000	0.000	0.000	0.000
369	A	1215	GLU	-1	-0.837	-0.920	35.488	8.709	8.709	0.000	0.000	0.000	0.000
370	A	1216	PHE	0	-0.085	-0.044	35.298	0.138	0.138	0.000	0.000	0.000	0.000
371	A	1217	LEU	0	-0.027	-0.028	36.142	-0.098	-0.098	0.000	0.000	0.000	0.000
372	A	1218	ASP	-1	-0.793	-0.872	30.842	9.800	9.800	0.000	0.000	0.000	0.000
373	A	1219	SER	0	-0.028	-0.073	29.598	0.389	0.389	0.000	0.000	0.000	0.000
374	A	1220	ILE	0	0.045	0.012	31.266	-0.342	-0.342	0.000	0.000	0.000	0.000
375	A	1221	HIS	0	0.002	0.015	28.531	-0.158	-0.158	0.000	0.000	0.000	0.000
376	A	1222	GLU	-1	-0.840	-0.874	31.152	10.001	10.001	0.000	0.000	0.000	0.000
377	A	1223	THR	0	0.008	0.012	34.449	-0.368	-0.368	0.000	0.000	0.000	0.000
378	A	1224	SER	0	-0.003	-0.018	36.027	-0.379	-0.379	0.000	0.000	0.000	0.000
379	A	1225	ALA	0	-0.039	-0.020	36.337	-0.251	-0.251	0.000	0.000	0.000	0.000
380	A	1226	ARG	1	0.962	0.986	38.292	-7.685	-7.685	0.000	0.000	0.000	0.000
381	A	1227	LEU	0	-0.025	-0.009	40.716	-0.271	-0.271	0.000	0.000	0.000	0.000
382	A	1228	LEU	0	0.006	0.008	40.748	-0.233	-0.233	0.000	0.000	0.000	0.000
383	A	1229	PHE	0	0.011	0.002	42.666	-0.205	-0.205	0.000	0.000	0.000	0.000
384	A	1230	MET	0	-0.043	-0.035	44.320	-0.188	-0.188	0.000	0.000	0.000	0.000
385	A	1231	ALA	0	0.028	0.037	46.317	-0.198	-0.198	0.000	0.000	0.000	0.000
386	A	1232	VAL	0	0.052	0.033	46.190	-0.181	-0.181	0.000	0.000	0.000	0.000
387	A	1233	LYS	1	0.940	0.968	48.422	-6.596	-6.596	0.000	0.000	0.000	0.000
388	A	1234	TRP	0	-0.025	-0.027	50.263	-0.131	-0.131	0.000	0.000	0.000	0.000
389	A	1235	ALA	0	0.045	0.016	51.862	-0.133	-0.133	0.000	0.000	0.000	0.000
390	A	1236	LYS	1	0.852	0.921	51.357	-6.191	-6.191	0.000	0.000	0.000	0.000
391	A	1237	ASN	0	-0.081	-0.028	54.536	-0.034	-0.034	0.000	0.000	0.000	0.000
392	A	1238	LEU	0	0.009	0.021	56.543	-0.133	-0.133	0.000	0.000	0.000	0.000
393	A	1239	PRO	0	0.030	0.009	58.879	0.009	0.009	0.000	0.000	0.000	0.000
394	A	1240	VAL	0	0.034	0.004	60.981	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	1241	PHE	0	0.029	0.035	53.217	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	1242	SER	0	-0.048	-0.027	58.271	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	1243	SER	0	-0.075	-0.040	59.209	-0.041	-0.041	0.000	0.000	0.000	0.000
398	A	1244	LEU	0	0.055	0.046	58.426	-0.058	-0.058	0.000	0.000	0.000	0.000
399	A	1245	PRO	0	0.020	0.001	59.218	0.074	0.074	0.000	0.000	0.000	0.000
400	A	1246	PHE	0	0.015	0.023	51.415	0.086	0.086	0.000	0.000	0.000	0.000
401	A	1247	ARG	1	0.944	0.958	53.411	-5.712	-5.712	0.000	0.000	0.000	0.000
402	A	1248	ASP	-1	-0.712	-0.859	53.781	5.615	5.615	0.000	0.000	0.000	0.000
403	A	1249	GLN	0	-0.024	-0.014	53.891	0.171	0.171	0.000	0.000	0.000	0.000
404	A	1250	VAL	0	-0.036	-0.020	48.574	0.098	0.098	0.000	0.000	0.000	0.000
405	A	1251	ILE	0	0.038	0.007	49.884	0.103	0.103	0.000	0.000	0.000	0.000
406	A	1252	LEU	0	-0.010	0.006	50.871	0.076	0.076	0.000	0.000	0.000	0.000
407	A	1253	LEU	0	-0.046	-0.030	48.257	0.080	0.080	0.000	0.000	0.000	0.000
408	A	1254	GLU	-1	-0.939	-0.986	45.556	7.088	7.088	0.000	0.000	0.000	0.000
409	A	1255	GLU	-1	-0.903	-0.954	46.252	6.789	6.789	0.000	0.000	0.000	0.000
410	A	1256	ALA	0	-0.036	-0.011	48.558	0.013	0.013	0.000	0.000	0.000	0.000
411	A	1257	TRP	0	0.006	0.006	38.944	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	1258	SER	0	0.042	0.013	43.100	0.019	0.019	0.000	0.000	0.000	0.000
413	A	1259	GLU	-1	-0.802	-0.877	44.158	6.495	6.495	0.000	0.000	0.000	0.000
414	A	1260	LEU	0	-0.003	-0.007	47.377	-0.040	-0.040	0.000	0.000	0.000	0.000
415	A	1261	PHE	0	0.003	0.012	39.184	-0.014	-0.014	0.000	0.000	0.000	0.000
416	A	1262	LEU	0	0.001	0.005	42.058	0.008	0.008	0.000	0.000	0.000	0.000
417	A	1263	LEU	0	0.006	0.000	44.870	-0.048	-0.048	0.000	0.000	0.000	0.000
418	A	1264	GLY	0	-0.015	-0.002	46.417	-0.077	-0.077	0.000	0.000	0.000	0.000
419	A	1265	ALA	0	0.019	-0.008	42.084	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	1266	ILE	0	-0.006	0.016	43.945	0.027	0.027	0.000	0.000	0.000	0.000
421	A	1267	GLN	0	-0.009	-0.006	46.348	-0.008	-0.008	0.000	0.000	0.000	0.000
422	A	1268	TRP	0	-0.020	-0.020	39.545	-0.038	-0.038	0.000	0.000	0.000	0.000
423	A	1269	SER	0	-0.048	-0.041	43.023	0.054	0.054	0.000	0.000	0.000	0.000
424	A	1270	LEU	0	-0.012	0.012	45.081	-0.016	-0.016	0.000	0.000	0.000	0.000
425	A	1271	PRO	0	-0.042	-0.018	47.952	-0.028	-0.028	0.000	0.000	0.000	0.000
426	A	1272	LEU	0	0.053	0.026	41.818	-0.034	-0.034	0.000	0.000	0.000	0.000
427	A	1273	ASP	-1	-0.810	-0.906	43.846	6.929	6.929	0.000	0.000	0.000	0.000
428	A	1274	SER	0	-0.027	-0.025	38.355	0.155	0.155	0.000	0.000	0.000	0.000
429	A	1275	CYS	0	-0.061	-0.009	38.522	-0.052	-0.052	0.000	0.000	0.000	0.000
430	A	1276	PRO	0	0.007	0.016	35.919	0.229	0.229	0.000	0.000	0.000	0.000
431	A	1277	LEU	0	0.012	-0.008	35.314	0.066	0.066	0.000	0.000	0.000	0.000
432	A	1278	LEU	0	-0.022	0.006	34.490	0.125	0.125	0.000	0.000	0.000	0.000
433	A	1279	ALA	0	0.049	0.013	30.734	0.195	0.195	0.000	0.000	0.000	0.000
434	A	1280	PRO	0	-0.046	-0.010	30.613	0.308	0.308	0.000	0.000	0.000	0.000
435	A	1281	PRO	0	0.042	0.027	29.384	-0.321	-0.321	0.000	0.000	0.000	0.000
436	A	1293	LEU	0	0.030	0.022	31.864	-0.037	-0.037	0.000	0.000	0.000	0.000
437	A	1294	THR	0	0.003	-0.021	28.655	-0.215	-0.215	0.000	0.000	0.000	0.000
438	A	1295	LEU	0	0.078	0.034	31.982	-0.229	-0.229	0.000	0.000	0.000	0.000
439	A	1296	ALA	0	0.015	0.005	31.140	-0.242	-0.242	0.000	0.000	0.000	0.000
440	A	1297	SER	0	-0.039	-0.006	33.117	-0.126	-0.126	0.000	0.000	0.000	0.000
441	A	1298	MET	0	0.022	0.006	34.855	-0.244	-0.244	0.000	0.000	0.000	0.000
442	A	1299	GLU	-1	-0.744	-0.847	35.467	8.788	8.788	0.000	0.000	0.000	0.000
443	A	1300	THR	0	0.035	0.016	35.380	-0.264	-0.264	0.000	0.000	0.000	0.000
444	A	1301	ARG	1	0.850	0.935	38.358	-7.689	-7.689	0.000	0.000	0.000	0.000
445	A	1302	VAL	0	0.051	0.029	41.087	-0.201	-0.201	0.000	0.000	0.000	0.000
446	A	1303	LEU	0	-0.018	-0.022	39.771	-0.201	-0.201	0.000	0.000	0.000	0.000
447	A	1304	GLN	0	0.003	-0.001	40.051	-0.196	-0.196	0.000	0.000	0.000	0.000
448	A	1305	GLU	-1	-0.853	-0.929	43.535	6.998	6.998	0.000	0.000	0.000	0.000
449	A	1306	THR	0	-0.042	-0.035	45.432	-0.240	-0.240	0.000	0.000	0.000	0.000
450	A	1307	ILE	0	0.055	0.030	43.462	-0.181	-0.181	0.000	0.000	0.000	0.000
451	A	1308	SER	0	0.014	0.007	47.492	-0.152	-0.152	0.000	0.000	0.000	0.000
452	A	1309	ARG	1	0.827	0.921	49.755	-6.361	-6.361	0.000	0.000	0.000	0.000
453	A	1310	PHE	0	0.039	0.007	50.358	-0.156	-0.156	0.000	0.000	0.000	0.000
454	A	1311	ARG	1	0.824	0.910	46.828	-6.890	-6.890	0.000	0.000	0.000	0.000
455	A	1312	ALA	0	-0.029	-0.017	52.896	-0.124	-0.124	0.000	0.000	0.000	0.000
456	A	1313	LEU	0	-0.033	-0.022	55.549	-0.137	-0.137	0.000	0.000	0.000	0.000
457	A	1314	ALA	0	-0.002	0.005	56.261	-0.117	-0.117	0.000	0.000	0.000	0.000
458	A	1315	VAL	0	-0.011	0.011	54.547	-0.104	-0.104	0.000	0.000	0.000	0.000
459	A	1316	ASP	-1	-0.755	-0.854	55.428	5.508	5.508	0.000	0.000	0.000	0.000
460	A	1317	PRO	0	0.031	-0.015	55.497	0.054	0.054	0.000	0.000	0.000	0.000
461	A	1318	THR	0	0.016	0.011	56.582	0.065	0.065	0.000	0.000	0.000	0.000
462	A	1319	GLU	-1	-0.760	-0.862	58.137	5.398	5.398	0.000	0.000	0.000	0.000
463	A	1320	PHE	0	0.044	0.010	50.842	0.055	0.055	0.000	0.000	0.000	0.000
464	A	1321	ALA	0	-0.073	-0.024	54.697	0.077	0.077	0.000	0.000	0.000	0.000
465	A	1322	CYS	0	-0.013	-0.013	56.584	-0.021	-0.021	0.000	0.000	0.000	0.000
466	A	1323	MET	0	-0.008	-0.002	53.917	-0.009	-0.009	0.000	0.000	0.000	0.000
467	A	1324	LYS	1	0.920	0.968	50.497	-6.272	-6.272	0.000	0.000	0.000	0.000
468	A	1325	ALA	0	-0.002	0.007	54.026	0.051	0.051	0.000	0.000	0.000	0.000
469	A	1326	LEU	0	-0.038	-0.022	57.016	-0.028	-0.028	0.000	0.000	0.000	0.000
470	A	1327	VAL	0	-0.030	0.003	50.709	0.010	0.010	0.000	0.000	0.000	0.000
471	A	1328	LEU	0	-0.028	-0.004	52.048	0.085	0.085	0.000	0.000	0.000	0.000
472	A	1329	PHE	0	-0.043	-0.032	54.138	0.015	0.015	0.000	0.000	0.000	0.000
473	A	1330	LYS	1	0.895	0.939	51.623	-6.275	-6.275	0.000	0.000	0.000	0.000
474	A	1331	PRO	0	0.039	0.029	57.143	0.067	0.067	0.000	0.000	0.000	0.000
475	A	1332	GLU	-1	-0.892	-0.957	56.873	5.637	5.637	0.000	0.000	0.000	0.000
476	A	1333	THR	0	-0.077	-0.036	52.943	0.099	0.099	0.000	0.000	0.000	0.000
477	A	1334	ARG	1	0.967	0.973	52.966	-6.040	-6.040	0.000	0.000	0.000	0.000
478	A	1335	GLY	0	-0.033	-0.027	54.132	0.104	0.104	0.000	0.000	0.000	0.000
479	A	1336	LEU	0	-0.042	-0.006	55.931	-0.022	-0.022	0.000	0.000	0.000	0.000
480	A	1337	LYS	1	0.866	0.914	57.900	-5.509	-5.509	0.000	0.000	0.000	0.000
481	A	1338	ASP	-1	-0.907	-0.963	60.820	4.893	4.893	0.000	0.000	0.000	0.000
482	A	1339	PRO	0	0.013	0.007	61.231	0.030	0.030	0.000	0.000	0.000	0.000
483	A	1340	GLU	-1	-0.840	-0.927	62.500	4.882	4.882	0.000	0.000	0.000	0.000
484	A	1341	HIS	0	-0.036	-0.007	63.857	-0.026	-0.026	0.000	0.000	0.000	0.000
485	A	1342	VAL	0	-0.013	-0.009	58.793	0.014	0.014	0.000	0.000	0.000	0.000
486	A	1343	GLU	-1	-0.917	-0.959	61.947	4.966	4.966	0.000	0.000	0.000	0.000
487	A	1344	ALA	0	0.012	0.019	64.032	-0.029	-0.029	0.000	0.000	0.000	0.000
488	A	1345	LEU	0	-0.022	-0.007	61.347	-0.015	-0.015	0.000	0.000	0.000	0.000
489	A	1346	GLN	0	-0.034	0.003	59.929	0.105	0.105	0.000	0.000	0.000	0.000
490	A	1347	ASP	-1	-0.841	-0.936	62.049	4.963	4.963	0.000	0.000	0.000	0.000
491	A	1348	GLN	0	-0.054	-0.034	65.416	0.009	0.009	0.000	0.000	0.000	0.000
492	A	1349	SER	0	-0.037	-0.037	60.965	0.000	0.000	0.000	0.000	0.000	0.000
493	A	1350	GLN	0	-0.011	0.001	62.727	0.005	0.005	0.000	0.000	0.000	0.000
494	A	1351	VAL	0	-0.036	-0.019	64.102	-0.026	-0.026	0.000	0.000	0.000	0.000
495	A	1352	MET	0	-0.020	-0.011	62.831	-0.033	-0.033	0.000	0.000	0.000	0.000
496	A	1353	LEU	0	0.031	0.019	60.003	0.000	0.000	0.000	0.000	0.000	0.000
497	A	1354	SER	0	-0.011	-0.012	63.831	-0.028	-0.028	0.000	0.000	0.000	0.000
498	A	1355	GLN	0	-0.076	-0.032	66.528	-0.016	-0.016	0.000	0.000	0.000	0.000
499	A	1356	HIS	0	-0.030	-0.038	62.116	-0.119	-0.119	0.000	0.000	0.000	0.000
500	A	1357	SER	0	0.012	0.009	63.548	-0.013	-0.013	0.000	0.000	0.000	0.000
501	A	1358	LYS	1	0.923	0.937	65.614	-4.557	-4.557	0.000	0.000	0.000	0.000
502	A	1359	ALA	0	-0.027	0.002	68.617	-0.068	-0.068	0.000	0.000	0.000	0.000
503	A	1360	HIS	0	0.006	0.001	64.900	-0.045	-0.045	0.000	0.000	0.000	0.000
504	A	1361	HIS	0	0.008	0.003	62.297	-0.006	-0.006	0.000	0.000	0.000	0.000
505	A	1362	PRO	0	0.009	0.011	67.423	-0.006	-0.006	0.000	0.000	0.000	0.000
506	A	1363	SER	0	-0.034	-0.011	69.047	-0.025	-0.025	0.000	0.000	0.000	0.000
507	A	1364	GLN	0	-0.016	-0.003	63.833	0.041	0.041	0.000	0.000	0.000	0.000
508	A	1365	PRO	0	0.025	0.014	67.782	0.035	0.035	0.000	0.000	0.000	0.000
509	A	1366	VAL	0	-0.020	-0.022	64.609	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	1367	ARG	1	0.719	0.840	59.744	-5.286	-5.286	0.000	0.000	0.000	0.000
511	A	1368	PHE	0	0.059	0.026	62.222	0.076	0.076	0.000	0.000	0.000	0.000
512	A	1369	GLY	0	0.055	0.025	61.878	0.075	0.075	0.000	0.000	0.000	0.000
513	A	1370	LYS	1	0.913	0.944	59.541	-5.233	-5.233	0.000	0.000	0.000	0.000
514	A	1371	LEU	0	0.041	0.029	57.711	0.114	0.114	0.000	0.000	0.000	0.000
515	A	1372	LEU	0	0.060	0.028	56.768	0.123	0.123	0.000	0.000	0.000	0.000
516	A	1373	LEU	0	-0.044	-0.020	56.673	0.092	0.092	0.000	0.000	0.000	0.000
517	A	1374	LEU	0	-0.029	0.002	52.707	0.093	0.093	0.000	0.000	0.000	0.000
518	A	1375	LEU	0	0.025	0.027	51.817	0.160	0.160	0.000	0.000	0.000	0.000
519	A	1376	PRO	0	0.043	0.024	51.107	0.132	0.132	0.000	0.000	0.000	0.000
520	A	1377	SER	0	-0.068	-0.026	48.272	0.168	0.168	0.000	0.000	0.000	0.000
521	A	1378	LEU	0	-0.021	-0.008	46.835	0.170	0.170	0.000	0.000	0.000	0.000
522	A	1379	ARG	1	0.853	0.894	45.856	-6.732	-6.732	0.000	0.000	0.000	0.000
523	A	1380	PHE	0	-0.054	-0.007	43.246	0.054	0.054	0.000	0.000	0.000	0.000
524	A	1381	ILE	0	-0.035	-0.008	38.992	0.093	0.093	0.000	0.000	0.000	0.000
525	A	1382	THR	0	0.030	0.011	39.596	-0.027	-0.027	0.000	0.000	0.000	0.000
526	A	1383	ALA	0	0.060	0.022	40.133	0.145	0.145	0.000	0.000	0.000	0.000
527	A	1384	GLU	-1	-0.830	-0.928	37.133	8.058	8.058	0.000	0.000	0.000	0.000
528	A	1385	ARG	1	0.791	0.863	31.798	-9.196	-9.196	0.000	0.000	0.000	0.000
529	A	1386	ILE	0	0.002	-0.009	35.501	0.222	0.222	0.000	0.000	0.000	0.000
530	A	1387	GLU	-1	-0.815	-0.908	34.619	8.975	8.975	0.000	0.000	0.000	0.000
531	A	1388	LEU	0	-0.066	-0.040	30.254	0.264	0.264	0.000	0.000	0.000	0.000
532	A	1389	LEU	0	-0.080	-0.016	31.195	0.339	0.339	0.000	0.000	0.000	0.000
533	A	1390	PHE	0	-0.018	-0.015	32.584	0.192	0.192	0.000	0.000	0.000	0.000
534	A	1391	PHE	0	-0.020	-0.011	34.069	-0.060	-0.060	0.000	0.000	0.000	0.000
535	A	1392	ARG	1	0.959	0.983	28.147	-10.471	-10.471	0.000	0.000	0.000	0.000
536	A	1393	LYS	1	0.949	0.965	27.410	-10.856	-10.856	0.000	0.000	0.000	0.000
537	A	1394	THR	0	-0.005	-0.029	30.114	-0.077	-0.077	0.000	0.000	0.000	0.000
538	A	1395	ILE	0	-0.054	-0.017	28.494	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	1396	GLY	0	0.007	0.012	32.239	-0.181	-0.181	0.000	0.000	0.000	0.000
540	A	1397	ASN	0	-0.079	-0.047	35.600	-0.221	-0.221	0.000	0.000	0.000	0.000
541	A	1398	THR	0	0.073	0.055	37.200	0.030	0.030	0.000	0.000	0.000	0.000
542	A	1399	PRO	0	0.026	0.026	36.984	-0.041	-0.041	0.000	0.000	0.000	0.000
543	A	1400	MET	0	-0.008	0.001	38.829	-0.027	-0.027	0.000	0.000	0.000	0.000
544	A	1401	GLU	-1	-0.777	-0.873	40.687	7.768	7.768	0.000	0.000	0.000	0.000
545	A	1402	LYS	1	0.812	0.886	34.785	-8.797	-8.797	0.000	0.000	0.000	0.000
546	A	1403	LEU	0	-0.003	-0.007	39.338	-0.063	-0.063	0.000	0.000	0.000	0.000
547	A	1404	LEU	0	-0.015	-0.018	41.326	-0.133	-0.133	0.000	0.000	0.000	0.000
548	A	1405	SER	0	0.045	0.019	40.793	-0.110	-0.110	0.000	0.000	0.000	0.000
549	A	1406	ASP	-1	-0.866	-0.915	37.759	8.412	8.412	0.000	0.000	0.000	0.000
550	A	1407	MET	0	-0.034	-0.016	41.257	-0.061	-0.061	0.000	0.000	0.000	0.000
551	A	1408	PHE	0	-0.051	-0.007	44.623	-0.167	-0.167	0.000	0.000	0.000	0.000
552	A	1409	LYS	1	0.803	0.901	39.188	-7.982	-7.982	0.000	0.000	0.000	0.000
553	A	1410	ASN	0	-0.028	-0.002	40.225	0.166	0.166	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)