FMO DATABASE

FMODB ID: ZVVVN

Calculation Name: 4EQV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EQV

Chain ID: A

ChEMBL ID:

UniProt ID: P00724

Base Structure: X-ray

Registration Date: 2023-09-21

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	509
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10932332.204021
FMO2-HF: Nuclear repulsion	10729050.190793
FMO2-HF: Total energy	-203282.013228
FMO2-MP2: Total energy	-203881.388941

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:4:GLU)

Summations of interaction energy for fragment #1(A:4: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.
169.19	173.093	0.275	-2.068	-2.109	0

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.936 / q_NPA : -0.968

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	6	SER	0	-0.025	-0.009	3.059	-4.729	-2.024	0.127	-1.486	-1.346	-0.001
4	A	7	ASP	-1	-0.766	-0.869	5.855	31.478	31.478	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.868	0.924	8.946	-28.208	-28.208	0.000	0.000	0.000	0.000
6	A	9	PRO	0	-0.072	-0.033	11.392	-0.240	-0.240	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.033	-0.028	13.672	0.319	0.319	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.037	-0.012	16.949	-0.624	-0.624	0.000	0.000	0.000	0.000
9	A	12	HIS	1	0.777	0.861	18.722	-15.337	-15.337	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.064	0.034	18.424	0.898	0.898	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.004	-0.010	14.782	0.684	0.684	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.044	0.041	14.886	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	16	ASN	0	0.020	0.007	12.196	3.050	3.050	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.878	0.924	10.567	-18.184	-18.184	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.004	0.023	11.403	-1.768	-1.768	0.000	0.000	0.000	0.000
16	A	19	TRP	0	-0.018	-0.011	13.293	0.904	0.904	0.000	0.000	0.000	0.000
17	A	20	MET	0	-0.015	0.009	15.617	-0.557	-0.557	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.018	-0.014	18.663	0.558	0.558	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.749	-0.846	21.740	11.408	11.408	0.000	0.000	0.000	0.000
20	A	23	PRO	0	-0.002	0.017	25.231	0.233	0.233	0.000	0.000	0.000	0.000
21	A	24	ASN	0	-0.054	-0.047	26.635	-0.333	-0.333	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.005	-0.010	29.175	0.160	0.160	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.032	0.008	28.761	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	27	TRP	0	-0.029	-0.024	32.211	-0.473	-0.473	0.000	0.000	0.000	0.000
25	A	28	TYR	0	-0.016	-0.038	33.129	0.380	0.380	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.773	-0.865	34.685	8.364	8.364	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.859	-0.944	36.526	7.497	7.497	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.731	0.855	38.823	-8.053	-8.053	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.933	-0.972	33.295	9.606	9.606	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.024	0.005	34.278	0.233	0.233	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.811	0.910	27.789	-10.966	-10.966	0.000	0.000	0.000	0.000
32	A	35	TRP	0	-0.004	-0.001	29.623	-0.364	-0.364	0.000	0.000	0.000	0.000
33	A	36	HIS	1	0.849	0.920	29.018	-9.832	-9.832	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.001	0.010	23.748	-0.319	-0.319	0.000	0.000	0.000	0.000
35	A	38	TYR	0	0.007	-0.024	25.993	0.269	0.269	0.000	0.000	0.000	0.000
36	A	39	PHE	0	0.016	-0.005	19.682	0.101	0.101	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.018	-0.003	23.781	0.159	0.159	0.000	0.000	0.000	0.000
38	A	41	TYR	0	-0.035	-0.037	15.754	0.384	0.384	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.036	0.005	17.355	-0.640	-0.640	0.000	0.000	0.000	0.000
40	A	43	PRO	0	0.025	0.028	16.498	0.963	0.963	0.000	0.000	0.000	0.000
41	A	44	ASN	0	-0.070	-0.034	15.228	1.426	1.426	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.855	-0.925	12.987	19.314	19.314	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.011	-0.018	9.739	-0.586	-0.586	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.015	0.001	12.444	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	48	TRP	0	0.012	0.020	15.876	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.004	-0.007	19.565	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.033	0.010	21.400	0.026	0.026	0.000	0.000	0.000	0.000
48	A	51	PRO	0	-0.055	-0.030	22.772	0.138	0.138	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.013	0.009	21.949	0.518	0.518	0.000	0.000	0.000	0.000
50	A	53	PHE	0	-0.035	-0.031	21.980	-0.590	-0.590	0.000	0.000	0.000	0.000
51	A	54	TRP	0	-0.005	0.003	24.300	0.154	0.154	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.019	-0.003	22.163	0.040	0.040	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.011	-0.004	23.017	-0.714	-0.714	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.001	0.007	22.117	0.660	0.660	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.016	-0.036	24.085	-0.505	-0.505	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.026	-0.006	25.021	0.356	0.356	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.806	-0.907	27.103	10.860	10.860	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.802	-0.862	26.236	11.964	11.964	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.033	-0.016	27.146	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	63	THR	0	-0.060	-0.024	23.150	0.106	0.106	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.079	-0.053	21.640	1.416	1.416	0.000	0.000	0.000	0.000
62	A	65	TRP	0	-0.045	-0.025	20.688	-0.738	-0.738	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.828	-0.869	20.753	12.850	12.850	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.868	-0.954	17.612	17.556	17.556	0.000	0.000	0.000	0.000
65	A	68	GLN	0	-0.023	-0.014	20.693	-0.397	-0.397	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.057	-0.026	22.608	0.423	0.423	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.036	-0.026	21.119	-0.171	-0.171	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.017	0.032	24.800	-0.372	-0.372	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.008	-0.011	27.582	-0.446	-0.446	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.004	-0.007	27.227	0.492	0.492	0.000	0.000	0.000	0.000
71	A	74	PRO	0	-0.030	0.017	27.058	-0.401	-0.401	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.818	0.880	29.809	-8.272	-8.272	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.742	0.824	30.767	-8.726	-8.726	0.000	0.000	0.000	0.000
74	A	77	ASN	0	0.002	-0.009	25.071	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.825	-0.898	26.567	9.584	9.584	0.000	0.000	0.000	0.000
76	A	79	SER	0	0.000	-0.001	28.781	-0.340	-0.340	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.029	-0.007	27.610	0.452	0.452	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.043	-0.011	27.838	-0.423	-0.423	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.051	0.028	27.526	0.389	0.389	0.000	0.000	0.000	0.000
80	A	83	SER	0	0.053	0.007	28.406	0.037	0.037	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.017	0.009	30.188	-0.336	-0.336	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.023	-0.007	32.106	0.227	0.227	0.000	0.000	0.000	0.000
83	A	86	MET	0	-0.015	-0.004	32.174	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.020	0.009	36.100	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.028	0.022	39.111	0.111	0.111	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.732	-0.823	41.273	6.734	6.734	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.022	-0.030	43.179	-0.092	-0.092	0.000	0.000	0.000	0.000
88	A	91	ASN	0	0.001	-0.012	46.345	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.024	-0.001	47.357	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.015	-0.013	47.381	-0.079	-0.079	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.043	-0.056	44.896	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	95	GLY	0	-0.027	-0.021	46.851	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.056	-0.027	42.559	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.029	-0.017	40.932	0.101	0.101	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.004	0.000	45.985	-0.259	-0.259	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.837	-0.923	47.171	6.453	6.453	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.085	-0.042	45.243	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	101	ILE	0	-0.040	-0.007	41.645	0.153	0.153	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.741	-0.850	42.678	7.259	7.259	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.045	0.010	43.440	0.153	0.153	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.859	0.907	41.722	-7.328	-7.328	0.000	0.000	0.000	0.000
102	A	105	GLN	0	-0.010	-0.016	37.348	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.777	0.912	39.655	-6.748	-6.748	0.000	0.000	0.000	0.000
104	A	107	CYS	0	-0.021	0.006	36.414	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	108	VAL	0	0.002	-0.013	38.554	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.015	0.021	33.942	0.033	0.033	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.011	-0.023	35.920	-0.217	-0.217	0.000	0.000	0.000	0.000
108	A	111	TRP	0	0.004	-0.010	32.281	0.233	0.233	0.000	0.000	0.000	0.000
109	A	112	THR	0	0.038	0.008	33.068	-0.200	-0.200	0.000	0.000	0.000	0.000
110	A	113	TYR	0	-0.050	-0.018	31.778	0.362	0.362	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.041	-0.037	30.670	-0.150	-0.150	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.028	-0.028	31.845	0.154	0.154	0.000	0.000	0.000	0.000
113	A	116	PRO	0	-0.004	-0.013	31.940	-0.085	-0.085	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.819	-0.872	34.242	8.030	8.030	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.035	-0.026	36.876	-0.247	-0.247	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.782	-0.853	33.234	9.063	9.063	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.900	-0.966	36.768	7.218	7.218	0.000	0.000	0.000	0.000
118	A	121	GLN	0	0.019	0.006	37.043	0.446	0.446	0.000	0.000	0.000	0.000
119	A	122	TYR	0	-0.033	-0.025	36.178	-0.215	-0.215	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.015	0.001	37.628	0.084	0.084	0.000	0.000	0.000	0.000
121	A	124	SER	0	0.004	0.001	34.652	-0.112	-0.112	0.000	0.000	0.000	0.000
122	A	125	TYR	0	-0.006	0.016	37.237	0.010	0.010	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.035	0.010	34.866	0.118	0.118	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.017	-0.029	37.232	-0.255	-0.255	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.811	-0.880	33.512	9.478	9.478	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.041	0.026	35.253	0.102	0.102	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.010	0.004	33.443	0.162	0.162	0.000	0.000	0.000	0.000
128	A	131	TYR	0	-0.084	-0.043	28.496	0.501	0.501	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.066	-0.046	29.504	0.253	0.253	0.000	0.000	0.000	0.000
130	A	133	PHE	0	0.012	0.001	31.084	-0.323	-0.323	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.063	-0.020	34.130	0.051	0.051	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.771	-0.866	35.559	8.415	8.415	0.000	0.000	0.000	0.000
133	A	136	TYR	0	0.036	0.013	38.034	-0.232	-0.232	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.044	-0.042	41.467	-0.111	-0.111	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.878	0.944	43.370	-6.423	-6.423	0.000	0.000	0.000	0.000
136	A	139	ASN	0	0.025	0.036	38.450	-0.199	-0.199	0.000	0.000	0.000	0.000
137	A	140	PRO	0	-0.032	-0.001	40.712	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.031	-0.015	41.230	-0.171	-0.171	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.024	-0.015	42.465	-0.166	-0.166	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.009	0.027	41.846	0.205	0.205	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.004	-0.007	42.943	-0.174	-0.174	0.000	0.000	0.000	0.000
142	A	145	ASN	0	-0.074	-0.039	43.875	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	146	SER	0	0.051	0.027	40.829	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	147	THR	0	0.032	0.021	36.392	0.038	0.038	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.024	0.024	34.031	0.284	0.284	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.072	-0.047	36.954	-0.241	-0.241	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.806	0.890	31.989	-8.976	-8.976	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.787	-0.885	32.184	9.196	9.196	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.002	0.001	34.540	-0.155	-0.155	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.865	0.958	36.241	-8.341	-8.341	0.000	0.000	0.000	0.000
151	A	154	VAL	0	-0.030	-0.026	37.731	-0.262	-0.262	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.008	-0.012	39.991	0.167	0.167	0.000	0.000	0.000	0.000
153	A	156	TRP	0	-0.015	-0.021	42.779	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.012	-0.013	46.252	0.028	0.028	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.766	-0.874	49.497	6.095	6.095	0.000	0.000	0.000	0.000
156	A	159	PRO	0	-0.039	-0.015	52.470	-0.118	-0.118	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.042	-0.022	53.366	-0.090	-0.090	0.000	0.000	0.000	0.000
158	A	161	GLN	0	-0.090	-0.050	52.973	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.795	0.897	50.132	-5.891	-5.891	0.000	0.000	0.000	0.000
160	A	163	TRP	0	-0.016	-0.008	43.574	0.154	0.154	0.000	0.000	0.000	0.000
161	A	164	ILE	0	-0.023	-0.018	45.445	-0.142	-0.142	0.000	0.000	0.000	0.000
162	A	165	MET	0	-0.027	-0.005	40.710	0.235	0.235	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.015	-0.011	39.915	-0.212	-0.212	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.044	0.015	38.809	0.213	0.213	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.025	0.023	36.710	-0.217	-0.217	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.787	0.884	38.818	-6.925	-6.925	0.000	0.000	0.000	0.000
167	A	170	SER	0	0.039	0.015	35.739	-0.107	-0.107	0.000	0.000	0.000	0.000
168	A	171	GLN	0	0.025	0.006	35.994	0.202	0.202	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.869	-0.912	39.260	6.853	6.853	0.000	0.000	0.000	0.000
170	A	173	TYR	0	-0.096	-0.065	38.682	-0.201	-0.201	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.801	0.905	41.796	-6.824	-6.824	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.002	0.005	39.326	0.176	0.176	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.786	-0.860	42.548	6.638	6.638	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.019	0.011	43.740	0.165	0.165	0.000	0.000	0.000	0.000
175	A	178	TYR	0	-0.013	-0.036	43.859	-0.212	-0.212	0.000	0.000	0.000	0.000
176	A	179	SER	0	-0.043	-0.047	46.883	0.089	0.089	0.000	0.000	0.000	0.000
177	A	180	SER	0	0.036	-0.019	47.394	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.806	-0.882	49.182	5.975	5.975	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.763	-0.875	49.371	6.418	6.418	0.000	0.000	0.000	0.000
180	A	183	LEU	0	0.000	0.008	41.830	0.093	0.093	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.785	0.900	44.372	-6.406	-6.406	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.041	-0.027	46.302	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	186	TRP	0	-0.037	-0.003	43.588	-0.066	-0.066	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.812	0.893	48.413	-5.901	-5.901	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.012	-0.005	47.647	0.057	0.057	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.848	-0.876	49.674	5.789	5.789	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.028	-0.037	49.662	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	191	ALA	0	-0.010	-0.013	47.233	0.123	0.123	0.000	0.000	0.000	0.000
189	A	192	PHE	0	0.015	-0.008	43.904	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.008	0.018	44.669	0.163	0.163	0.000	0.000	0.000	0.000
191	A	194	ASN	0	-0.058	-0.067	44.801	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.838	-0.895	43.380	6.680	6.680	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.030	0.050	42.379	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.012	-0.018	37.634	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	198	LEU	0	0.029	0.016	39.229	0.130	0.130	0.000	0.000	0.000	0.000
196	A	199	GLY	0	-0.002	0.016	36.110	0.170	0.170	0.000	0.000	0.000	0.000
197	A	200	TYR	0	-0.095	-0.047	33.315	-0.253	-0.253	0.000	0.000	0.000	0.000
198	A	201	GLN	0	-0.014	-0.018	31.574	-0.212	-0.212	0.000	0.000	0.000	0.000
199	A	202	TYR	0	-0.017	-0.004	35.752	0.108	0.108	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.778	-0.865	30.409	9.743	9.743	0.000	0.000	0.000	0.000
201	A	204	CYS	0	-0.040	-0.028	30.829	0.006	0.006	0.000	0.000	0.000	0.000
202	A	205	PRO	0	-0.015	0.016	33.410	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	206	GLY	0	-0.005	-0.019	36.562	0.137	0.137	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.046	-0.011	38.239	-0.074	-0.074	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.044	-0.022	39.191	0.047	0.047	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.815	-0.866	42.410	6.539	6.539	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.024	-0.013	41.140	0.184	0.184	0.000	0.000	0.000	0.000
208	A	211	PRO	0	0.030	0.022	42.263	-0.192	-0.192	0.000	0.000	0.000	0.000
209	A	212	THR	0	-0.007	-0.013	44.432	0.172	0.172	0.000	0.000	0.000	0.000
210	A	213	GLH	0	0.013	0.004	43.651	0.053	0.053	0.000	0.000	0.000	0.000
211	A	214	GLN	0	-0.035	-0.042	46.020	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.882	-0.943	49.131	5.895	5.895	0.000	0.000	0.000	0.000
213	A	216	PRO	0	0.038	0.011	47.151	0.016	0.016	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.062	-0.013	48.652	0.008	0.008	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.821	0.915	50.983	-5.954	-5.954	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.003	-0.027	47.464	0.095	0.095	0.000	0.000	0.000	0.000
217	A	220	TYR	0	-0.028	-0.010	47.179	-0.214	-0.214	0.000	0.000	0.000	0.000
218	A	221	TRP	0	-0.017	-0.004	44.678	0.210	0.210	0.000	0.000	0.000	0.000
219	A	222	VAL	0	-0.020	-0.014	40.737	-0.068	-0.068	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.014	0.015	41.205	0.134	0.134	0.000	0.000	0.000	0.000
221	A	224	PHE	0	0.007	-0.014	36.033	0.030	0.030	0.000	0.000	0.000	0.000
222	A	225	ILE	0	0.023	0.002	36.771	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	226	SER	0	0.005	0.011	31.541	0.127	0.127	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.028	0.002	32.967	-0.144	-0.144	0.000	0.000	0.000	0.000
225	A	228	ASN	0	0.047	0.019	27.497	0.367	0.367	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.003	0.015	29.654	-0.103	-0.103	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.000	-0.015	31.119	-0.296	-0.296	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.039	0.018	31.541	-0.286	-0.286	0.000	0.000	0.000	0.000
229	A	232	PRO	0	-0.027	-0.019	33.554	0.058	0.058	0.000	0.000	0.000	0.000
230	A	233	ALA	0	-0.016	0.002	31.292	-0.074	-0.074	0.000	0.000	0.000	0.000
231	A	234	GLY	0	-0.012	0.004	30.231	0.265	0.265	0.000	0.000	0.000	0.000
232	A	235	GLY	0	-0.013	-0.009	27.789	0.155	0.155	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.034	-0.021	26.865	-0.234	-0.234	0.000	0.000	0.000	0.000
234	A	237	PHE	0	0.000	-0.016	28.919	0.180	0.180	0.000	0.000	0.000	0.000
235	A	238	ASN	0	0.069	0.028	30.967	0.159	0.159	0.000	0.000	0.000	0.000
236	A	239	GLN	0	-0.017	-0.008	33.166	-0.060	-0.060	0.000	0.000	0.000	0.000
237	A	240	TYR	0	0.031	0.012	36.961	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	241	PHE	0	0.030	0.019	39.807	-0.104	-0.104	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.013	0.001	43.598	0.060	0.060	0.000	0.000	0.000	0.000
240	A	243	GLY	0	0.030	0.012	45.888	-0.126	-0.126	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.036	-0.017	49.235	0.041	0.041	0.000	0.000	0.000	0.000
242	A	245	PHE	0	0.066	0.031	48.297	0.028	0.028	0.000	0.000	0.000	0.000
243	A	246	ASN	0	0.027	0.023	50.455	0.012	0.012	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.054	0.017	51.493	-0.102	-0.102	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.086	-0.029	51.388	0.002	0.002	0.000	0.000	0.000	0.000
246	A	249	HIS	0	-0.007	-0.006	50.465	0.078	0.078	0.000	0.000	0.000	0.000
247	A	250	PHE	0	-0.035	-0.027	45.874	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	GLU	-1	-0.920	-0.949	49.381	5.967	5.967	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.004	0.006	47.697	0.046	0.046	0.000	0.000	0.000	0.000
250	A	253	PHE	0	-0.037	-0.033	49.411	-0.141	-0.141	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.900	-0.934	49.348	6.250	6.250	0.000	0.000	0.000	0.000
252	A	255	ASN	0	-0.039	-0.017	49.231	0.192	0.192	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.012	-0.013	45.330	0.122	0.122	0.000	0.000	0.000	0.000
254	A	257	SER	0	0.007	0.001	41.473	0.029	0.029	0.000	0.000	0.000	0.000
255	A	258	ARG	1	0.830	0.901	40.728	-7.339	-7.339	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.008	0.004	35.200	0.084	0.084	0.000	0.000	0.000	0.000
257	A	260	VAL	0	-0.026	-0.012	32.984	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.752	-0.847	29.327	10.669	10.669	0.000	0.000	0.000	0.000
259	A	262	PHE	0	0.018	-0.002	31.772	-0.112	-0.112	0.000	0.000	0.000	0.000
260	A	263	GLY	0	-0.058	-0.015	27.552	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.795	0.900	24.942	-11.150	-11.150	0.000	0.000	0.000	0.000
262	A	265	ASP	-1	-0.754	-0.802	21.985	13.548	13.548	0.000	0.000	0.000	0.000
263	A	266	TYR	0	0.057	0.005	24.539	0.055	0.055	0.000	0.000	0.000	0.000
264	A	267	TYR	0	-0.043	-0.045	25.984	-0.489	-0.489	0.000	0.000	0.000	0.000
265	A	268	ALA	0	0.042	0.014	27.042	0.293	0.293	0.000	0.000	0.000	0.000
266	A	269	LEU	0	-0.036	-0.013	29.043	0.118	0.118	0.000	0.000	0.000	0.000
267	A	270	GLN	0	-0.018	-0.012	30.668	-0.414	-0.414	0.000	0.000	0.000	0.000
268	A	271	THR	0	0.031	-0.002	32.205	0.184	0.184	0.000	0.000	0.000	0.000
269	A	272	PHE	0	0.020	-0.002	30.149	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	273	PHE	0	-0.037	-0.008	35.336	-0.257	-0.257	0.000	0.000	0.000	0.000
271	A	274	ASN	0	0.001	-0.015	37.506	-0.057	-0.057	0.000	0.000	0.000	0.000
272	A	275	THR	0	0.008	-0.010	36.319	0.235	0.235	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.773	-0.821	36.263	8.359	8.359	0.000	0.000	0.000	0.000
274	A	277	PRO	0	-0.048	-0.020	38.030	0.112	0.112	0.000	0.000	0.000	0.000
275	A	278	THR	0	-0.047	-0.071	37.857	-0.262	-0.262	0.000	0.000	0.000	0.000
276	A	279	TYR	0	-0.011	0.005	31.778	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	280	GLY	0	-0.003	-0.009	37.110	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	281	SER	0	-0.023	0.008	38.912	0.068	0.068	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.022	0.009	38.990	-0.201	-0.201	0.000	0.000	0.000	0.000
280	A	283	LEU	0	0.038	0.012	33.365	0.066	0.066	0.000	0.000	0.000	0.000
281	A	284	GLY	0	-0.019	-0.012	32.754	-0.147	-0.147	0.000	0.000	0.000	0.000
282	A	285	ILE	0	-0.026	0.011	25.260	0.096	0.096	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.045	0.020	27.127	-0.284	-0.284	0.000	0.000	0.000	0.000
284	A	287	TRP	0	0.019	-0.002	19.463	0.289	0.289	0.000	0.000	0.000	0.000
285	A	288	ALA	0	-0.024	-0.001	20.855	-0.458	-0.458	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.037	-0.040	19.417	0.803	0.803	0.000	0.000	0.000	0.000
287	A	290	ASN	0	0.024	0.013	21.765	-0.698	-0.698	0.000	0.000	0.000	0.000
288	A	291	TRP	0	0.049	0.011	21.942	0.724	0.724	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.873	-0.918	22.793	10.851	10.851	0.000	0.000	0.000	0.000
290	A	293	TYR	0	-0.070	-0.077	19.167	0.032	0.032	0.000	0.000	0.000	0.000
291	A	294	SER	0	0.032	0.030	17.857	0.830	0.830	0.000	0.000	0.000	0.000
292	A	295	ALA	0	0.008	-0.003	16.359	0.918	0.918	0.000	0.000	0.000	0.000
293	A	296	PHE	0	-0.059	-0.039	14.548	0.529	0.529	0.000	0.000	0.000	0.000
294	A	297	VAL	0	-0.007	0.022	13.112	0.520	0.520	0.000	0.000	0.000	0.000
295	A	298	PRO	0	-0.034	-0.014	9.713	0.781	0.781	0.000	0.000	0.000	0.000
296	A	299	THR	0	-0.008	-0.019	8.643	0.251	0.251	0.000	0.000	0.000	0.000
297	A	300	ASN	0	-0.030	-0.018	2.819	-7.708	-6.510	0.148	-0.582	-0.763	0.001
298	A	301	PRO	0	-0.015	-0.003	6.016	2.914	2.914	0.000	0.000	0.000	0.000
299	A	302	TRP	0	-0.007	-0.014	7.312	-2.270	-2.270	0.000	0.000	0.000	0.000
300	A	303	ARG	1	0.849	0.938	10.426	-19.467	-19.467	0.000	0.000	0.000	0.000
301	A	304	SER	0	0.001	-0.011	13.203	-0.651	-0.651	0.000	0.000	0.000	0.000
302	A	305	SER	0	0.023	0.010	16.099	0.625	0.625	0.000	0.000	0.000	0.000
303	A	306	MET	0	0.000	0.019	18.488	-0.693	-0.693	0.000	0.000	0.000	0.000
304	A	307	SER	0	-0.012	-0.037	21.671	0.345	0.345	0.000	0.000	0.000	0.000
305	A	308	LEU	0	-0.017	-0.006	24.097	0.180	0.180	0.000	0.000	0.000	0.000
306	A	309	VAL	0	-0.010	0.015	25.864	-0.245	-0.245	0.000	0.000	0.000	0.000
307	A	310	ARG	1	0.781	0.849	27.663	-10.674	-10.674	0.000	0.000	0.000	0.000
308	A	311	LYS	1	0.873	0.930	31.996	-8.418	-8.418	0.000	0.000	0.000	0.000
309	A	312	PHE	0	-0.032	-0.025	33.027	0.006	0.006	0.000	0.000	0.000	0.000
310	A	313	SER	0	0.019	0.000	37.987	-0.190	-0.190	0.000	0.000	0.000	0.000
311	A	314	LEU	0	-0.003	-0.010	41.339	0.083	0.083	0.000	0.000	0.000	0.000
312	A	315	ASN	0	0.046	0.016	43.306	-0.343	-0.343	0.000	0.000	0.000	0.000
313	A	316	THR	0	-0.019	-0.022	45.068	0.027	0.027	0.000	0.000	0.000	0.000
314	A	317	GLH	0	-0.082	-0.062	47.641	-0.144	-0.144	0.000	0.000	0.000	0.000
315	A	318	TYR	0	0.026	0.020	41.141	0.071	0.071	0.000	0.000	0.000	0.000
316	A	319	GLN	0	-0.034	-0.018	45.786	-0.097	-0.097	0.000	0.000	0.000	0.000
317	A	320	ALA	0	-0.022	-0.010	44.477	0.121	0.121	0.000	0.000	0.000	0.000
318	A	321	ASN	0	-0.031	-0.015	45.326	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	322	PRO	0	0.015	0.000	47.810	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	323	GLU	-1	-0.926	-0.951	50.502	5.706	5.706	0.000	0.000	0.000	0.000
321	A	324	THR	0	-0.047	-0.028	50.324	-0.102	-0.102	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.848	-0.894	49.271	6.253	6.253	0.000	0.000	0.000	0.000
323	A	326	LEU	0	-0.034	-0.025	46.547	-0.067	-0.067	0.000	0.000	0.000	0.000
324	A	327	ILE	0	-0.005	-0.001	46.009	0.084	0.084	0.000	0.000	0.000	0.000
325	A	328	ASN	0	-0.097	-0.053	40.124	0.099	0.099	0.000	0.000	0.000	0.000
326	A	329	LEU	0	-0.024	-0.012	37.578	-0.047	-0.047	0.000	0.000	0.000	0.000
327	A	330	LYS	1	0.808	0.916	38.480	-7.691	-7.691	0.000	0.000	0.000	0.000
328	A	331	ALA	0	-0.002	-0.012	33.899	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	332	GLU	-1	-0.828	-0.906	33.927	8.474	8.474	0.000	0.000	0.000	0.000
330	A	333	PRO	0	-0.022	-0.007	29.854	0.124	0.124	0.000	0.000	0.000	0.000
331	A	334	ILE	0	-0.031	-0.011	29.774	-0.310	-0.310	0.000	0.000	0.000	0.000
332	A	335	LEU	0	0.026	0.004	24.626	0.431	0.431	0.000	0.000	0.000	0.000
333	A	336	ASN	0	-0.028	-0.020	27.169	-0.593	-0.593	0.000	0.000	0.000	0.000
334	A	337	ILE	0	-0.005	-0.021	26.175	0.412	0.412	0.000	0.000	0.000	0.000
335	A	338	SER	0	-0.001	0.015	24.860	0.279	0.279	0.000	0.000	0.000	0.000
336	A	339	ASN	0	-0.085	-0.051	22.603	-0.410	-0.410	0.000	0.000	0.000	0.000
337	A	340	ALA	0	0.050	0.044	24.855	0.528	0.528	0.000	0.000	0.000	0.000
338	A	341	GLY	0	-0.033	-0.007	26.509	-0.624	-0.624	0.000	0.000	0.000	0.000
339	A	342	PRO	0	0.006	0.003	26.981	0.324	0.324	0.000	0.000	0.000	0.000
340	A	343	TRP	0	0.002	-0.013	29.439	0.254	0.254	0.000	0.000	0.000	0.000
341	A	344	SER	0	0.025	0.022	29.269	-0.353	-0.353	0.000	0.000	0.000	0.000
342	A	345	ARG	1	0.847	0.915	31.385	-8.866	-8.866	0.000	0.000	0.000	0.000
343	A	346	PHE	0	0.002	-0.010	29.665	-0.041	-0.041	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.016	0.014	35.482	-0.133	-0.133	0.000	0.000	0.000	0.000
345	A	348	THR	0	-0.072	-0.039	38.226	-0.046	-0.046	0.000	0.000	0.000	0.000
346	A	349	ASN	0	0.003	0.014	40.430	-0.231	-0.231	0.000	0.000	0.000	0.000
347	A	350	THR	0	-0.018	0.011	42.357	-0.129	-0.129	0.000	0.000	0.000	0.000
348	A	351	THR	0	0.020	0.004	43.003	0.113	0.113	0.000	0.000	0.000	0.000
349	A	352	LEU	0	-0.035	-0.005	37.036	0.035	0.035	0.000	0.000	0.000	0.000
350	A	353	THR	0	-0.028	-0.025	41.088	-0.159	-0.159	0.000	0.000	0.000	0.000
351	A	354	LYS	1	0.966	0.993	39.249	-7.506	-7.506	0.000	0.000	0.000	0.000
352	A	355	ALA	0	-0.045	-0.020	39.439	0.161	0.161	0.000	0.000	0.000	0.000
353	A	356	ASN	0	-0.085	-0.040	38.690	0.095	0.095	0.000	0.000	0.000	0.000
354	A	357	SER	0	0.015	0.015	33.736	0.019	0.019	0.000	0.000	0.000	0.000
355	A	358	TYR	0	-0.001	-0.005	33.624	-0.053	-0.053	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.004	-0.014	27.917	0.376	0.376	0.000	0.000	0.000	0.000
357	A	360	VAL	0	-0.024	-0.014	27.089	-0.342	-0.342	0.000	0.000	0.000	0.000
358	A	361	ASP	-1	-0.850	-0.897	23.594	12.305	12.305	0.000	0.000	0.000	0.000
359	A	362	LEU	0	-0.001	0.001	22.436	-0.241	-0.241	0.000	0.000	0.000	0.000
360	A	363	SER	0	-0.034	-0.039	21.260	0.646	0.646	0.000	0.000	0.000	0.000
361	A	364	ASN	0	-0.070	-0.034	18.811	-0.058	-0.058	0.000	0.000	0.000	0.000
362	A	365	SER	0	-0.037	-0.004	18.346	0.151	0.151	0.000	0.000	0.000	0.000
363	A	366	THR	0	-0.031	-0.064	15.292	0.737	0.737	0.000	0.000	0.000	0.000
364	A	367	GLY	0	0.048	0.056	14.352	1.425	1.425	0.000	0.000	0.000	0.000
365	A	368	THR	0	-0.047	-0.034	16.086	0.230	0.230	0.000	0.000	0.000	0.000
366	A	369	LEU	0	-0.035	-0.019	18.656	-0.477	-0.477	0.000	0.000	0.000	0.000
367	A	370	GLU	-1	-0.754	-0.829	22.327	11.074	11.074	0.000	0.000	0.000	0.000
368	A	371	PHE	0	-0.010	-0.026	25.712	-0.191	-0.191	0.000	0.000	0.000	0.000
369	A	372	GLU	-1	-0.783	-0.874	28.719	8.623	8.623	0.000	0.000	0.000	0.000
370	A	373	LEU	0	-0.036	-0.016	32.393	-0.056	-0.056	0.000	0.000	0.000	0.000
371	A	374	VAL	0	-0.014	-0.004	34.523	-0.065	-0.065	0.000	0.000	0.000	0.000
372	A	375	TYR	0	0.007	-0.001	36.429	0.048	0.048	0.000	0.000	0.000	0.000
373	A	376	ALA	0	0.026	0.016	39.802	-0.073	-0.073	0.000	0.000	0.000	0.000
374	A	377	VAL	0	0.002	0.006	42.425	0.058	0.058	0.000	0.000	0.000	0.000
375	A	378	ASN	0	0.000	-0.029	44.597	-0.134	-0.134	0.000	0.000	0.000	0.000
376	A	379	THR	0	0.006	0.016	47.954	-0.083	-0.083	0.000	0.000	0.000	0.000
377	A	380	THR	0	-0.062	-0.052	49.711	-0.085	-0.085	0.000	0.000	0.000	0.000
378	A	381	GLN	0	0.051	0.009	52.150	-0.074	-0.074	0.000	0.000	0.000	0.000
379	A	382	THR	0	-0.051	-0.012	48.884	0.155	0.155	0.000	0.000	0.000	0.000
380	A	383	ILE	0	-0.038	-0.013	50.726	0.020	0.020	0.000	0.000	0.000	0.000
381	A	384	SER	0	-0.033	-0.029	46.484	0.091	0.091	0.000	0.000	0.000	0.000
382	A	385	LYS	1	1.006	1.003	46.035	-6.334	-6.334	0.000	0.000	0.000	0.000
383	A	386	SER	0	-0.037	-0.020	45.558	-0.109	-0.109	0.000	0.000	0.000	0.000
384	A	387	VAL	0	-0.033	-0.008	42.507	0.041	0.041	0.000	0.000	0.000	0.000
385	A	388	PHE	0	-0.030	-0.006	34.947	-0.066	-0.066	0.000	0.000	0.000	0.000
386	A	389	ALA	0	0.032	0.019	40.230	0.030	0.030	0.000	0.000	0.000	0.000
387	A	390	ASP	-1	-0.778	-0.883	34.759	8.713	8.713	0.000	0.000	0.000	0.000
388	A	391	LEU	0	0.010	0.039	35.345	-0.108	-0.108	0.000	0.000	0.000	0.000
389	A	392	SER	0	-0.024	-0.028	31.013	0.227	0.227	0.000	0.000	0.000	0.000
390	A	393	LEU	0	0.008	0.005	28.399	-0.110	-0.110	0.000	0.000	0.000	0.000
391	A	394	TRP	0	-0.059	-0.066	25.882	0.123	0.123	0.000	0.000	0.000	0.000
392	A	395	PHE	0	0.038	0.030	21.724	-0.280	-0.280	0.000	0.000	0.000	0.000
393	A	396	LYS	1	0.947	0.971	21.343	-10.883	-10.883	0.000	0.000	0.000	0.000
394	A	397	GLY	0	0.019	0.023	19.199	-0.022	-0.022	0.000	0.000	0.000	0.000
395	A	398	LEU	0	-0.045	-0.017	16.480	0.265	0.265	0.000	0.000	0.000	0.000
396	A	399	GLU	-1	-0.911	-0.950	12.944	19.695	19.695	0.000	0.000	0.000	0.000
397	A	400	ASP	-1	-0.857	-0.927	15.516	16.060	16.060	0.000	0.000	0.000	0.000
398	A	401	PRO	0	0.020	0.016	17.403	-0.102	-0.102	0.000	0.000	0.000	0.000
399	A	402	GLU	-1	-0.958	-0.969	20.135	14.146	14.146	0.000	0.000	0.000	0.000
400	A	403	GLU	-1	-0.777	-0.881	14.583	18.760	18.760	0.000	0.000	0.000	0.000
401	A	404	TYR	0	-0.114	-0.088	19.091	-0.463	-0.463	0.000	0.000	0.000	0.000
402	A	405	LEU	0	0.050	0.052	19.900	0.011	0.011	0.000	0.000	0.000	0.000
403	A	406	ARG	1	0.788	0.883	22.523	-9.905	-9.905	0.000	0.000	0.000	0.000
404	A	407	MET	0	0.005	0.012	25.305	0.023	0.023	0.000	0.000	0.000	0.000
405	A	408	GLY	0	0.035	0.017	28.700	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	409	PHE	0	0.018	0.033	32.381	0.010	0.010	0.000	0.000	0.000	0.000
407	A	410	GLU	-1	-0.792	-0.918	35.942	7.549	7.549	0.000	0.000	0.000	0.000
408	A	411	VAL	0	0.022	0.012	38.349	-0.064	-0.064	0.000	0.000	0.000	0.000
409	A	412	SER	0	-0.087	-0.051	42.105	-0.205	-0.205	0.000	0.000	0.000	0.000
410	A	413	ALA	0	-0.039	-0.016	39.102	-0.120	-0.120	0.000	0.000	0.000	0.000
411	A	414	SER	0	-0.019	-0.003	40.543	0.029	0.029	0.000	0.000	0.000	0.000
412	A	415	SER	0	-0.008	-0.002	36.411	0.062	0.062	0.000	0.000	0.000	0.000
413	A	416	PHE	0	0.020	0.007	30.004	0.044	0.044	0.000	0.000	0.000	0.000
414	A	417	PHE	0	-0.053	-0.033	30.397	-0.010	-0.010	0.000	0.000	0.000	0.000
415	A	418	LEU	0	0.026	0.008	24.006	0.125	0.125	0.000	0.000	0.000	0.000
416	A	419	ASP	-1	-0.817	-0.908	25.191	11.258	11.258	0.000	0.000	0.000	0.000
417	A	420	ARG	1	0.779	0.872	20.609	-12.958	-12.958	0.000	0.000	0.000	0.000
418	A	421	GLY	0	0.017	0.006	20.339	0.529	0.529	0.000	0.000	0.000	0.000
419	A	422	ASN	0	-0.068	-0.031	21.085	-0.106	-0.106	0.000	0.000	0.000	0.000
420	A	423	SER	0	0.099	0.029	18.045	0.197	0.197	0.000	0.000	0.000	0.000
421	A	424	LYS	1	0.812	0.916	14.594	-15.581	-15.581	0.000	0.000	0.000	0.000
422	A	425	VAL	0	0.056	0.031	10.975	-0.180	-0.180	0.000	0.000	0.000	0.000
423	A	426	LYS	1	0.805	0.861	12.487	-17.538	-17.538	0.000	0.000	0.000	0.000
424	A	427	PHE	0	0.028	0.019	13.731	-0.817	-0.817	0.000	0.000	0.000	0.000
425	A	428	VAL	0	0.020	0.020	15.445	-0.876	-0.876	0.000	0.000	0.000	0.000
426	A	429	LYS	1	0.836	0.935	16.871	-16.538	-16.538	0.000	0.000	0.000	0.000
427	A	430	GLU	-1	-0.852	-0.901	17.155	15.210	15.210	0.000	0.000	0.000	0.000
428	A	431	ASN	0	0.014	0.012	18.393	-0.856	-0.856	0.000	0.000	0.000	0.000
429	A	432	PRO	0	-0.018	-0.010	20.305	-0.147	-0.147	0.000	0.000	0.000	0.000
430	A	433	TYR	0	0.028	0.014	23.012	-0.427	-0.427	0.000	0.000	0.000	0.000
431	A	434	PHE	0	-0.013	0.008	18.966	-0.046	-0.046	0.000	0.000	0.000	0.000
432	A	435	THR	0	-0.008	-0.009	22.218	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	436	ASN	0	0.018	0.006	23.787	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	437	ARG	1	0.827	0.905	24.785	-10.315	-10.315	0.000	0.000	0.000	0.000
435	A	438	MET	0	0.024	0.021	24.705	-0.156	-0.156	0.000	0.000	0.000	0.000
436	A	439	SER	0	-0.054	-0.038	30.222	0.084	0.084	0.000	0.000	0.000	0.000
437	A	440	VAL	0	0.000	-0.001	32.851	0.033	0.033	0.000	0.000	0.000	0.000
438	A	441	ASN	0	0.013	0.018	34.908	-0.153	-0.153	0.000	0.000	0.000	0.000
439	A	442	ASN	0	0.032	0.027	36.700	-0.112	-0.112	0.000	0.000	0.000	0.000
440	A	443	GLN	0	0.008	0.006	38.694	-0.221	-0.221	0.000	0.000	0.000	0.000
441	A	444	PRO	0	0.005	-0.006	41.504	0.157	0.157	0.000	0.000	0.000	0.000
442	A	445	PHE	0	-0.044	-0.016	41.349	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	446	LYS	1	0.800	0.899	44.329	-6.817	-6.817	0.000	0.000	0.000	0.000
444	A	447	SER	0	0.046	0.017	46.941	0.139	0.139	0.000	0.000	0.000	0.000
445	A	448	GLU	-1	-0.876	-0.916	49.570	6.321	6.321	0.000	0.000	0.000	0.000
446	A	449	ASN	0	-0.038	-0.031	51.052	0.052	0.052	0.000	0.000	0.000	0.000
447	A	450	ASP	-1	-0.825	-0.892	52.536	5.767	5.767	0.000	0.000	0.000	0.000
448	A	451	LEU	0	-0.028	0.005	46.468	0.094	0.094	0.000	0.000	0.000	0.000
449	A	452	SER	0	0.032	0.021	46.362	-0.029	-0.029	0.000	0.000	0.000	0.000
450	A	453	TYR	0	-0.024	-0.019	43.309	0.120	0.120	0.000	0.000	0.000	0.000
451	A	454	TYR	0	0.019	0.010	39.118	-0.082	-0.082	0.000	0.000	0.000	0.000
452	A	455	LYS	1	0.830	0.889	36.981	-8.268	-8.268	0.000	0.000	0.000	0.000
453	A	456	VAL	0	-0.023	-0.009	31.315	-0.014	-0.014	0.000	0.000	0.000	0.000
454	A	457	TYR	0	-0.032	-0.017	27.962	0.002	0.002	0.000	0.000	0.000	0.000
455	A	458	GLY	0	0.033	-0.001	27.843	-0.051	-0.051	0.000	0.000	0.000	0.000
456	A	459	LEU	0	-0.034	-0.002	22.608	0.026	0.026	0.000	0.000	0.000	0.000
457	A	460	LEU	0	0.016	0.003	19.771	-0.059	-0.059	0.000	0.000	0.000	0.000
458	A	461	ASP	-1	-0.685	-0.811	17.492	17.242	17.242	0.000	0.000	0.000	0.000
459	A	462	GLN	0	-0.017	-0.012	12.434	1.761	1.761	0.000	0.000	0.000	0.000
460	A	463	ASN	0	-0.076	-0.037	12.043	-0.752	-0.752	0.000	0.000	0.000	0.000
461	A	464	ILE	0	0.012	0.013	15.145	-0.755	-0.755	0.000	0.000	0.000	0.000
462	A	465	LEU	0	-0.012	-0.008	18.791	-0.015	-0.015	0.000	0.000	0.000	0.000
463	A	466	GLU	-1	-0.739	-0.822	22.027	11.881	11.881	0.000	0.000	0.000	0.000
464	A	467	LEU	0	-0.041	-0.022	25.449	-0.043	-0.043	0.000	0.000	0.000	0.000
465	A	468	TYR	0	0.040	-0.008	27.861	-0.237	-0.237	0.000	0.000	0.000	0.000
466	A	469	PHE	0	-0.009	-0.011	31.371	-0.126	-0.126	0.000	0.000	0.000	0.000
467	A	470	ASN	0	-0.010	-0.037	35.242	-0.016	-0.016	0.000	0.000	0.000	0.000
468	A	471	ASP	-1	-0.828	-0.890	35.702	8.198	8.198	0.000	0.000	0.000	0.000
469	A	472	GLY	0	0.070	0.023	34.729	0.032	0.032	0.000	0.000	0.000	0.000
470	A	473	ASP	-1	-0.817	-0.864	35.626	7.546	7.546	0.000	0.000	0.000	0.000
471	A	474	VAL	0	0.013	0.025	34.757	-0.079	-0.079	0.000	0.000	0.000	0.000
472	A	475	VAL	0	-0.005	0.008	31.013	0.130	0.130	0.000	0.000	0.000	0.000
473	A	476	SER	0	-0.011	-0.010	28.962	-0.010	-0.010	0.000	0.000	0.000	0.000
474	A	477	THR	0	-0.013	-0.018	23.960	0.289	0.289	0.000	0.000	0.000	0.000
475	A	478	ASN	0	-0.043	-0.033	23.197	-0.282	-0.282	0.000	0.000	0.000	0.000
476	A	479	THR	0	0.010	-0.015	17.707	0.414	0.414	0.000	0.000	0.000	0.000
477	A	480	TYR	0	-0.036	-0.027	15.987	-1.127	-1.127	0.000	0.000	0.000	0.000
478	A	481	PHE	0	0.033	0.007	12.597	0.833	0.833	0.000	0.000	0.000	0.000
479	A	482	MET	0	-0.008	0.005	12.692	-1.248	-1.248	0.000	0.000	0.000	0.000
480	A	483	THR	0	-0.077	-0.067	10.650	1.072	1.072	0.000	0.000	0.000	0.000
481	A	484	THR	0	-0.038	-0.030	5.062	1.816	1.816	0.000	0.000	0.000	0.000
482	A	485	GLY	0	-0.040	-0.014	8.574	-0.207	-0.207	0.000	0.000	0.000	0.000
483	A	486	ASN	0	-0.042	-0.049	9.785	-1.876	-1.876	0.000	0.000	0.000	0.000
484	A	487	ALA	0	0.027	0.008	13.147	-0.633	-0.633	0.000	0.000	0.000	0.000
485	A	488	LEU	0	-0.031	-0.008	15.463	-0.761	-0.761	0.000	0.000	0.000	0.000
486	A	489	GLY	0	0.057	0.035	18.162	-0.735	-0.735	0.000	0.000	0.000	0.000
487	A	490	SER	0	-0.026	-0.015	20.726	-0.701	-0.701	0.000	0.000	0.000	0.000
488	A	491	VAL	0	0.002	0.022	23.342	-0.151	-0.151	0.000	0.000	0.000	0.000
489	A	492	ASN	0	-0.052	-0.052	25.849	-0.045	-0.045	0.000	0.000	0.000	0.000
490	A	493	MET	0	0.002	0.016	28.841	-0.043	-0.043	0.000	0.000	0.000	0.000
491	A	494	THR	0	-0.044	-0.033	32.128	-0.016	-0.016	0.000	0.000	0.000	0.000
492	A	495	THR	0	0.004	-0.003	34.356	-0.021	-0.021	0.000	0.000	0.000	0.000
493	A	496	GLY	0	-0.001	0.004	37.399	0.003	0.003	0.000	0.000	0.000	0.000
494	A	497	VAL	0	-0.022	-0.031	39.726	-0.117	-0.117	0.000	0.000	0.000	0.000
495	A	498	ASP	-1	-0.829	-0.936	42.526	7.129	7.129	0.000	0.000	0.000	0.000
496	A	499	ASN	0	-0.064	-0.035	44.908	-0.125	-0.125	0.000	0.000	0.000	0.000
497	A	500	LEU	0	0.018	0.034	42.986	-0.089	-0.089	0.000	0.000	0.000	0.000
498	A	501	PHE	0	0.035	0.018	39.696	-0.020	-0.020	0.000	0.000	0.000	0.000
499	A	502	TYR	0	-0.012	-0.016	42.677	-0.061	-0.061	0.000	0.000	0.000	0.000
500	A	503	ILE	0	-0.017	-0.008	37.183	0.146	0.146	0.000	0.000	0.000	0.000
501	A	504	ASP	-1	-0.854	-0.926	40.427	7.392	7.392	0.000	0.000	0.000	0.000
502	A	505	LYS	1	0.817	0.882	36.767	-8.349	-8.349	0.000	0.000	0.000	0.000
503	A	506	PHE	0	0.007	-0.001	29.193	0.044	0.044	0.000	0.000	0.000	0.000
504	A	507	GLN	0	-0.020	-0.014	32.528	-0.201	-0.201	0.000	0.000	0.000	0.000
505	A	508	VAL	0	0.054	0.021	26.065	0.137	0.137	0.000	0.000	0.000	0.000
506	A	509	ARG	1	0.753	0.868	26.844	-11.034	-11.034	0.000	0.000	0.000	0.000
507	A	510	GLU	-1	-0.757	-0.848	19.361	16.003	16.003	0.000	0.000	0.000	0.000
508	A	511	VAL	0	-0.030	-0.028	21.863	-0.626	-0.626	0.000	0.000	0.000	0.000
509	A	512	LYS	1	1.014	1.022	17.589	-16.319	-16.319	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)