FMO DATABASE

FMODB ID: YV7Q2

Calculation Name: 3TPA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TPA

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	506
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10302968.348148
FMO2-HF: Nuclear repulsion	10105572.364748
FMO2-HF: Total energy	-197395.9834
FMO2-MP2: Total energy	-197984.303366

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:8:ASN)

Summations of interaction energy for fragment #1(A:8:ASN)

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.
-32.763	-29.96	18.875	-9.014	-12.665	0.035

Interaction energy analysis for fragmet #1(A:8:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.037

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	10	LEU	0	0.024	0.035	3.791	-2.852	0.089	-0.040	-1.478	-1.423	0.004
4	A	11	VAL	0	-0.003	-0.011	6.222	0.355	0.355	0.000	0.000	0.000	0.000
5	A	12	ASN	0	0.003	-0.012	9.484	-0.146	-0.146	0.000	0.000	0.000	0.000
6	A	13	CYS	0	-0.097	-0.049	12.062	0.132	0.132	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.052	0.020	15.726	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.007	-0.002	18.814	0.022	0.022	0.000	0.000	0.000	0.000
9	A	16	THR	0	0.024	-0.002	22.539	0.005	0.005	0.000	0.000	0.000	0.000
10	A	17	ALA	0	-0.008	-0.009	22.127	0.004	0.004	0.000	0.000	0.000	0.000
11	A	18	PRO	0	-0.027	-0.007	20.133	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	19	MET	0	-0.024	-0.006	23.285	0.018	0.018	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.872	0.935	26.054	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.011	-0.002	20.366	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	22	SER	0	0.000	-0.021	23.271	0.011	0.011	0.000	0.000	0.000	0.000
16	A	23	PRO	0	0.013	0.014	23.450	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	24	ALA	0	0.030	0.009	25.989	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.024	-0.007	29.135	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	26	THR	0	-0.016	0.000	26.013	0.006	0.006	0.000	0.000	0.000	0.000
20	A	27	ASN	0	-0.108	-0.055	29.159	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.772	-0.893	26.968	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.011	0.001	26.160	0.007	0.007	0.000	0.000	0.000	0.000
23	A	30	ASN	0	-0.052	-0.050	22.869	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.750	-0.879	21.616	0.082	0.082	0.000	0.000	0.000	0.000
25	A	32	PHE	0	-0.032	-0.012	21.661	0.024	0.024	0.000	0.000	0.000	0.000
26	A	33	ASN	0	0.009	0.008	17.401	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.028	0.025	16.674	0.020	0.020	0.000	0.000	0.000	0.000
28	A	35	SER	0	0.042	0.034	18.079	0.045	0.045	0.000	0.000	0.000	0.000
29	A	36	SER	0	-0.019	-0.034	18.531	0.026	0.026	0.000	0.000	0.000	0.000
30	A	37	GLN	0	-0.074	-0.044	16.915	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	38	GLN	0	-0.047	-0.039	13.179	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.003	0.000	14.600	0.047	0.047	0.000	0.000	0.000	0.000
33	A	40	TYR	0	-0.039	-0.013	16.834	0.008	0.008	0.000	0.000	0.000	0.000
34	A	41	ASN	0	0.031	0.017	18.210	0.011	0.011	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.820	0.902	19.731	0.046	0.046	0.000	0.000	0.000	0.000
36	A	43	LEU	0	0.028	0.017	24.422	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.007	0.005	25.765	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.739	-0.859	21.069	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	46	PHE	0	0.023	0.004	23.243	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.845	0.912	21.971	0.238	0.238	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.046	0.013	18.304	0.012	0.012	0.000	0.000	0.000	0.000
42	A	49	GLY	0	0.009	0.006	20.171	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.783	0.887	21.903	0.262	0.262	0.000	0.000	0.000	0.000
44	A	51	ILE	0	0.039	0.016	25.145	0.005	0.005	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.822	-0.889	27.205	-0.200	-0.200	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.013	0.005	26.379	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.880	-0.924	20.832	-0.299	-0.299	0.000	0.000	0.000	0.000
48	A	55	PRO	0	0.012	-0.003	24.548	0.011	0.011	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.021	0.026	22.444	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.001	-0.003	22.174	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	58	ALA	0	-0.038	-0.005	24.660	0.009	0.009	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.961	-0.990	26.212	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.815	0.884	27.206	0.054	0.054	0.000	0.000	0.000	0.000
54	A	61	TRP	0	0.011	-0.012	28.222	0.008	0.008	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.781	-0.832	33.304	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	63	ILE	0	-0.047	-0.031	35.864	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	SER	0	-0.003	-0.005	39.279	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.883	-0.950	42.995	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.867	-0.918	45.545	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	67	GLY	0	-0.001	-0.006	42.360	0.001	0.001	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.084	-0.043	42.448	0.001	0.001	0.000	0.000	0.000	0.000
62	A	69	VAL	0	0.010	0.008	41.148	0.004	0.004	0.000	0.000	0.000	0.000
63	A	70	TYR	0	-0.007	-0.006	35.494	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	71	THR	0	0.014	0.012	36.792	0.008	0.008	0.000	0.000	0.000	0.000
65	A	72	PHE	0	-0.009	-0.017	31.041	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	73	TYR	0	-0.003	-0.035	32.173	0.010	0.010	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.056	-0.037	28.599	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.897	0.952	21.927	0.111	0.111	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.007	0.005	26.304	0.014	0.014	0.000	0.000	0.000	0.000
70	A	77	ASN	0	-0.054	-0.033	23.926	0.004	0.004	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.018	0.020	20.528	0.007	0.007	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.886	0.933	19.362	-0.153	-0.153	0.000	0.000	0.000	0.000
73	A	80	PHE	0	-0.004	0.006	20.058	0.006	0.006	0.000	0.000	0.000	0.000
74	A	81	HIS	0	-0.021	-0.017	15.671	0.031	0.031	0.000	0.000	0.000	0.000
75	A	82	SER	0	0.027	0.018	18.497	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	83	ASN	0	-0.011	-0.013	18.733	0.048	0.048	0.000	0.000	0.000	0.000
77	A	84	LYS	1	0.934	0.961	20.726	-0.378	-0.378	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.053	-0.026	23.131	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.013	0.009	23.460	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	87	SER	0	0.043	0.006	23.339	0.044	0.044	0.000	0.000	0.000	0.000
81	A	88	PRO	0	-0.035	0.014	22.839	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	89	THR	0	-0.061	-0.058	25.800	0.003	0.003	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.808	0.877	27.938	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	91	PRO	0	-0.023	-0.015	25.218	0.013	0.013	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.044	-0.013	24.839	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	93	ASN	0	-0.026	-0.048	26.746	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.045	0.003	30.262	0.003	0.003	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.838	-0.891	32.975	0.039	0.039	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.718	-0.826	28.335	0.083	0.083	0.000	0.000	0.000	0.000
90	A	97	VAL	0	0.014	0.015	29.310	0.001	0.001	0.000	0.000	0.000	0.000
91	A	98	VAL	0	0.014	0.006	31.193	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	99	PHE	0	-0.008	-0.007	30.235	0.000	0.000	0.000	0.000	0.000	0.000
93	A	100	SER	0	-0.016	-0.011	29.286	0.005	0.005	0.000	0.000	0.000	0.000
94	A	101	PHE	0	0.019	0.004	31.388	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	102	GLN	0	0.012	-0.006	34.140	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.791	0.884	30.227	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	104	GLN	0	-0.033	-0.033	30.993	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.020	-0.005	36.223	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.848	-0.912	39.326	0.025	0.025	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.928	0.941	40.760	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	108	ASN	0	-0.083	-0.045	42.804	0.003	0.003	0.000	0.000	0.000	0.000
102	A	109	HIS	0	0.039	0.049	35.574	0.006	0.006	0.000	0.000	0.000	0.000
103	A	110	PRO	0	0.019	-0.003	38.466	0.001	0.001	0.000	0.000	0.000	0.000
104	A	111	TYR	0	-0.001	-0.053	31.963	0.006	0.006	0.000	0.000	0.000	0.000
105	A	112	HIS	0	-0.059	-0.005	35.643	0.002	0.002	0.000	0.000	0.000	0.000
106	A	113	ASN	0	0.007	0.008	37.592	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.016	0.021	33.014	0.002	0.002	0.000	0.000	0.000	0.000
108	A	115	SER	0	-0.051	-0.068	31.490	0.000	0.000	0.000	0.000	0.000	0.000
109	A	116	ALA	0	-0.054	-0.015	34.198	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	117	GLY	0	-0.021	-0.003	34.390	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	118	THR	0	0.015	0.009	34.574	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	119	TYR	0	0.013	-0.017	33.167	0.001	0.001	0.000	0.000	0.000	0.000
113	A	120	PHE	0	0.004	-0.002	33.017	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	121	TYR	0	0.074	0.024	28.633	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	122	PHE	0	0.068	0.034	33.398	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	123	ASN	0	-0.037	-0.042	35.613	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	124	TRP	0	-0.059	-0.019	31.913	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.044	-0.017	33.316	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	126	ASN	0	-0.025	-0.013	36.697	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	LEU	0	0.057	0.028	34.917	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	128	PRO	0	-0.019	0.001	39.476	0.001	0.001	0.000	0.000	0.000	0.000
122	A	129	SER	0	0.008	0.010	42.259	0.000	0.000	0.000	0.000	0.000	0.000
123	A	130	ILE	0	-0.013	0.012	40.151	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	LEU	0	-0.038	-0.016	37.261	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.851	0.940	41.482	0.021	0.021	0.000	0.000	0.000	0.000
126	A	133	SER	0	-0.047	-0.050	42.114	0.003	0.003	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.020	0.009	35.651	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.816	-0.878	39.006	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.812	0.884	36.416	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.035	-0.017	38.120	0.000	0.000	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.802	-0.897	36.498	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	139	ASP	-1	-0.826	-0.900	33.896	0.032	0.032	0.000	0.000	0.000	0.000
133	A	140	TYR	0	-0.004	-0.011	28.701	0.004	0.004	0.000	0.000	0.000	0.000
134	A	141	THR	0	-0.003	0.009	32.886	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	142	VAL	0	-0.009	-0.010	32.859	0.007	0.007	0.000	0.000	0.000	0.000
136	A	143	LYS	1	0.854	0.920	35.679	0.006	0.006	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.018	-0.014	34.520	0.005	0.005	0.000	0.000	0.000	0.000
138	A	145	THR	0	0.005	0.017	38.859	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	146	LEU	0	-0.003	-0.002	39.133	0.004	0.004	0.000	0.000	0.000	0.000
140	A	147	ASN	0	-0.053	-0.054	43.137	0.001	0.001	0.000	0.000	0.000	0.000
141	A	148	LYS	1	0.886	0.948	45.185	0.036	0.036	0.000	0.000	0.000	0.000
142	A	149	PRO	0	0.032	0.031	43.824	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	ASN	0	0.017	-0.019	39.284	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	THR	0	0.011	-0.003	37.797	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	PRO	0	-0.026	-0.009	35.984	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	153	PHE	0	0.056	0.049	34.752	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	154	ILE	0	0.036	0.012	31.595	0.002	0.002	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.039	-0.027	30.454	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	156	THR	0	0.009	-0.017	30.017	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.032	-0.006	29.517	0.007	0.007	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.001	0.015	26.077	0.006	0.006	0.000	0.000	0.000	0.000
152	A	159	MET	0	-0.093	-0.029	25.584	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.751	-0.836	22.417	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	161	PHE	0	-0.005	0.001	25.242	0.017	0.017	0.000	0.000	0.000	0.000
155	A	162	LEU	0	-0.024	-0.002	28.016	0.011	0.011	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.020	-0.033	23.709	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	164	ILE	0	-0.068	-0.021	24.682	0.005	0.005	0.000	0.000	0.000	0.000
158	A	165	TYR	0	0.009	-0.018	24.404	0.014	0.014	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.001	0.006	25.089	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	167	LYS	1	0.856	0.894	26.990	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.784	-0.852	28.268	0.135	0.135	0.000	0.000	0.000	0.000
162	A	169	TYR	0	-0.021	-0.025	24.213	0.006	0.006	0.000	0.000	0.000	0.000
163	A	170	ALA	0	0.032	0.013	28.364	0.001	0.001	0.000	0.000	0.000	0.000
164	A	171	ASP	-1	-0.810	-0.883	30.904	0.078	0.078	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.054	-0.037	28.685	0.000	0.000	0.000	0.000	0.000	0.000
166	A	173	LEU	0	-0.027	-0.020	27.843	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	LEU	0	0.003	0.009	32.174	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.008	0.003	35.590	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	176	GLN	0	-0.042	-0.024	30.993	0.007	0.007	0.000	0.000	0.000	0.000
170	A	177	GLY	0	0.015	0.016	35.474	0.003	0.003	0.000	0.000	0.000	0.000
171	A	178	LYS	1	0.854	0.939	29.382	-0.176	-0.176	0.000	0.000	0.000	0.000
172	A	179	PRO	0	0.086	0.047	31.711	0.013	0.013	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-0.763	-0.902	31.277	0.107	0.107	0.000	0.000	0.000	0.000
174	A	181	THR	0	-0.079	-0.055	26.445	0.010	0.010	0.000	0.000	0.000	0.000
175	A	182	LEU	0	-0.024	-0.003	26.411	0.017	0.017	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.788	-0.812	26.026	0.107	0.107	0.000	0.000	0.000	0.000
177	A	184	GLN	0	-0.002	-0.005	25.504	0.014	0.014	0.000	0.000	0.000	0.000
178	A	185	GLN	0	-0.060	-0.028	22.295	0.050	0.050	0.000	0.000	0.000	0.000
179	A	186	PRO	0	0.017	0.027	19.484	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	187	ILE	0	-0.013	-0.001	19.664	0.046	0.046	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.023	0.003	19.383	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	189	THR	0	0.008	-0.016	19.297	0.028	0.028	0.000	0.000	0.000	0.000
183	A	190	GLY	0	-0.012	0.016	16.658	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	191	PRO	0	0.007	0.009	11.664	0.070	0.070	0.000	0.000	0.000	0.000
185	A	192	PHE	0	-0.020	-0.021	7.208	0.147	0.147	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.014	0.006	11.769	-0.150	-0.150	0.000	0.000	0.000	0.000
187	A	194	PHE	0	0.027	0.006	13.066	0.135	0.135	0.000	0.000	0.000	0.000
188	A	195	GLN	0	-0.062	-0.036	12.218	0.130	0.130	0.000	0.000	0.000	0.000
189	A	196	THR	0	0.014	0.005	15.359	-0.072	-0.072	0.000	0.000	0.000	0.000
190	A	197	ASN	0	-0.048	-0.018	15.975	-0.090	-0.090	0.000	0.000	0.000	0.000
191	A	198	GLN	0	0.057	0.025	16.549	0.112	0.112	0.000	0.000	0.000	0.000
192	A	199	THR	0	0.006	-0.009	16.509	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.848	-0.929	19.156	0.185	0.185	0.000	0.000	0.000	0.000
194	A	201	HIS	0	-0.036	-0.013	19.929	0.004	0.004	0.000	0.000	0.000	0.000
195	A	202	ALA	0	-0.050	-0.029	15.287	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	VAL	0	0.012	0.027	16.032	0.012	0.012	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.936	0.979	11.266	-0.552	-0.552	0.000	0.000	0.000	0.000
198	A	205	TYR	0	-0.025	-0.035	10.774	-0.058	-0.058	0.000	0.000	0.000	0.000
199	A	206	THR	0	-0.024	-0.012	8.076	0.388	0.388	0.000	0.000	0.000	0.000
200	A	207	ALA	0	-0.013	0.012	6.391	-0.535	-0.535	0.000	0.000	0.000	0.000
201	A	208	ASN	0	-0.008	-0.013	8.354	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	209	VAL	0	-0.018	-0.034	10.254	-0.117	-0.117	0.000	0.000	0.000	0.000
203	A	210	ASP	-1	-0.788	-0.888	11.678	0.058	0.058	0.000	0.000	0.000	0.000
204	A	211	TYR	0	-0.098	-0.008	12.749	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	212	TRP	0	0.050	0.005	14.672	-0.096	-0.096	0.000	0.000	0.000	0.000
206	A	213	LYS	1	0.820	0.931	14.803	0.252	0.252	0.000	0.000	0.000	0.000
207	A	214	GLY	0	0.036	0.033	12.648	-0.106	-0.106	0.000	0.000	0.000	0.000
208	A	215	LYS	1	0.812	0.890	5.769	-2.077	-2.077	0.000	0.000	0.000	0.000
209	A	216	ALA	0	0.017	0.006	7.379	-0.343	-0.343	0.000	0.000	0.000	0.000
210	A	217	ASP	-1	-0.915	-0.948	4.317	-2.798	-2.636	-0.001	-0.054	-0.107	0.000
211	A	218	ILE	0	-0.074	-0.035	2.198	-9.232	-7.602	4.456	-2.431	-3.655	-0.013
212	A	219	GLU	-1	-0.803	-0.899	1.812	-4.772	-8.227	13.079	-4.542	-5.083	0.043
213	A	220	ARG	1	0.897	0.950	3.621	-8.921	-8.277	0.040	-0.044	-0.640	0.002
214	A	221	LEU	0	0.017	0.021	5.883	-0.712	-0.712	0.000	0.000	0.000	0.000
215	A	222	ILE	0	-0.033	-0.019	8.645	0.020	0.020	0.000	0.000	0.000	0.000
216	A	223	PHE	0	0.012	0.011	10.873	-0.130	-0.130	0.000	0.000	0.000	0.000
217	A	224	SER	0	0.015	0.005	14.003	0.043	0.043	0.000	0.000	0.000	0.000
218	A	225	ILE	0	-0.020	-0.004	15.677	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	226	THR	0	-0.061	-0.041	17.799	0.009	0.009	0.000	0.000	0.000	0.000
220	A	227	PRO	0	0.074	0.038	20.360	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	228	ASP	-1	-0.905	-0.937	23.713	0.022	0.022	0.000	0.000	0.000	0.000
222	A	229	ALA	0	0.014	-0.008	23.208	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.027	0.011	23.289	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	231	THR	0	0.012	-0.001	20.664	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	232	ARG	1	0.810	0.908	18.908	0.026	0.026	0.000	0.000	0.000	0.000
226	A	233	TYR	0	-0.042	-0.036	18.499	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.008	-0.007	19.413	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	235	LYS	1	0.914	0.928	15.628	-0.083	-0.083	0.000	0.000	0.000	0.000
229	A	236	LEU	0	-0.012	0.015	14.037	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	237	LYS	1	0.806	0.891	15.092	0.084	0.084	0.000	0.000	0.000	0.000
231	A	238	ALA	0	-0.046	-0.018	16.272	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	239	GLY	0	-0.023	-0.006	12.254	0.021	0.021	0.000	0.000	0.000	0.000
233	A	240	GLU	-1	-0.916	-0.939	10.876	0.093	0.093	0.000	0.000	0.000	0.000
234	A	242	ASP	-1	-0.758	-0.866	7.471	-0.731	-0.731	0.000	0.000	0.000	0.000
235	A	243	VAL	0	-0.010	-0.006	10.849	-0.082	-0.082	0.000	0.000	0.000	0.000
236	A	244	ILE	0	-0.015	0.006	13.421	0.063	0.063	0.000	0.000	0.000	0.000
237	A	245	ASP	-1	-0.773	-0.878	16.984	-0.058	-0.058	0.000	0.000	0.000	0.000
238	A	246	PHE	0	-0.031	-0.021	19.854	0.006	0.006	0.000	0.000	0.000	0.000
239	A	247	PRO	0	0.021	0.022	21.661	0.011	0.011	0.000	0.000	0.000	0.000
240	A	248	ASN	0	0.026	0.006	23.704	0.007	0.007	0.000	0.000	0.000	0.000
241	A	249	ILE	0	0.034	0.012	26.982	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	250	SER	0	-0.011	-0.017	29.033	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	251	ASP	-1	-0.871	-0.941	25.343	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	252	ILE	0	-0.009	0.007	24.178	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	253	ALA	0	0.001	-0.009	26.059	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	254	GLN	0	-0.019	-0.031	25.676	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	255	MET	0	0.012	0.017	21.554	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.813	0.897	22.610	0.162	0.162	0.000	0.000	0.000	0.000
249	A	257	LYS	1	0.886	0.956	24.762	0.115	0.115	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.757	-0.838	21.081	-0.145	-0.145	0.000	0.000	0.000	0.000
251	A	259	PRO	0	0.041	0.018	20.309	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	260	GLN	0	-0.010	-0.008	16.197	-0.065	-0.065	0.000	0.000	0.000	0.000
253	A	261	ILE	0	-0.008	-0.003	15.799	-0.043	-0.043	0.000	0.000	0.000	0.000
254	A	262	ASN	0	-0.026	-0.002	14.575	0.052	0.052	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.010	-0.006	17.175	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	264	LEU	0	0.008	0.020	16.188	0.003	0.003	0.000	0.000	0.000	0.000
257	A	265	GLU	-1	-0.782	-0.882	20.153	-0.167	-0.167	0.000	0.000	0.000	0.000
258	A	266	ARG	1	0.900	0.954	22.923	0.226	0.226	0.000	0.000	0.000	0.000
259	A	267	GLU	-1	-0.810	-0.878	25.864	-0.124	-0.124	0.000	0.000	0.000	0.000
260	A	268	GLY	0	-0.011	0.001	28.040	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	269	LEU	0	-0.007	-0.002	28.375	0.003	0.003	0.000	0.000	0.000	0.000
262	A	270	ASN	0	-0.027	-0.030	31.023	0.010	0.010	0.000	0.000	0.000	0.000
263	A	271	LEU	0	-0.014	0.008	33.838	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	272	ALA	0	0.005	0.022	37.199	0.007	0.007	0.000	0.000	0.000	0.000
265	A	273	TYR	0	0.012	-0.023	39.082	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	274	ILE	0	0.016	0.011	42.777	0.003	0.003	0.000	0.000	0.000	0.000
267	A	275	GLY	0	-0.019	-0.012	46.278	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	LEU	0	0.002	-0.017	47.894	0.002	0.002	0.000	0.000	0.000	0.000
269	A	277	ASN	0	0.006	0.015	51.631	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	278	THR	0	-0.031	-0.033	53.243	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	THR	0	-0.028	-0.024	55.902	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	LYS	1	0.829	0.920	57.114	0.021	0.021	0.000	0.000	0.000	0.000
273	A	281	PRO	0	0.037	0.007	59.686	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	282	GLU	-1	-0.798	-0.879	60.635	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	283	LEU	0	-0.045	-0.030	54.781	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	284	ASN	0	-0.042	-0.009	57.314	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	285	ASN	0	0.026	0.014	59.650	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	286	VAL	0	0.031	0.010	56.147	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.917	0.939	57.213	0.034	0.034	0.000	0.000	0.000	0.000
280	A	288	VAL	0	-0.004	0.009	58.024	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	289	ARG	1	0.787	0.899	53.570	0.037	0.037	0.000	0.000	0.000	0.000
282	A	290	GLN	0	0.012	-0.006	53.838	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	ALA	0	0.009	0.013	54.319	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	292	LEU	0	-0.020	-0.014	53.162	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	293	HIS	0	0.003	0.011	47.560	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	294	HIS	0	-0.022	-0.030	50.391	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	295	ALA	0	-0.025	-0.001	52.423	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	THR	0	-0.025	-0.025	46.514	0.002	0.002	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.835	-0.911	46.262	-0.066	-0.066	0.000	0.000	0.000	0.000
290	A	298	LYS	1	0.875	0.908	42.658	0.068	0.068	0.000	0.000	0.000	0.000
291	A	299	LYS	1	0.840	0.908	40.401	0.083	0.083	0.000	0.000	0.000	0.000
292	A	300	ALA	0	0.028	0.024	41.564	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	301	ILE	0	-0.014	-0.005	40.966	0.000	0.000	0.000	0.000	0.000	0.000
294	A	302	VAL	0	-0.002	-0.005	36.401	0.000	0.000	0.000	0.000	0.000	0.000
295	A	303	ASP	-1	-0.846	-0.900	37.590	-0.087	-0.087	0.000	0.000	0.000	0.000
296	A	304	ALA	0	-0.072	-0.043	38.426	0.000	0.000	0.000	0.000	0.000	0.000
297	A	305	VAL	0	-0.079	-0.039	37.494	0.002	0.002	0.000	0.000	0.000	0.000
298	A	306	TYR	0	-0.030	-0.053	33.484	0.003	0.003	0.000	0.000	0.000	0.000
299	A	307	GLN	0	-0.016	0.009	33.149	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	308	GLY	0	0.035	0.014	32.182	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	309	GLY	0	0.013	0.004	29.911	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	310	GLY	0	-0.028	-0.039	30.752	0.006	0.006	0.000	0.000	0.000	0.000
303	A	311	THR	0	-0.058	-0.046	32.178	0.000	0.000	0.000	0.000	0.000	0.000
304	A	312	VAL	0	0.026	0.005	34.963	0.005	0.005	0.000	0.000	0.000	0.000
305	A	313	ALA	0	-0.056	-0.009	38.069	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	314	THR	0	0.014	0.011	39.195	0.004	0.004	0.000	0.000	0.000	0.000
307	A	315	ASN	0	0.018	0.002	39.277	0.006	0.006	0.000	0.000	0.000	0.000
308	A	316	PRO	0	-0.006	-0.008	39.956	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	317	PHE	0	0.031	-0.006	35.856	0.003	0.003	0.000	0.000	0.000	0.000
310	A	318	PRO	0	-0.001	0.002	32.056	0.001	0.001	0.000	0.000	0.000	0.000
311	A	319	ASP	-1	-0.890	-0.964	32.120	-0.161	-0.161	0.000	0.000	0.000	0.000
312	A	320	ALA	0	-0.019	-0.002	29.314	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	321	VAL	0	-0.065	-0.019	31.221	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	322	LEU	0	0.004	-0.004	33.822	0.000	0.000	0.000	0.000	0.000	0.000
315	A	323	GLY	0	0.046	0.000	36.148	0.007	0.007	0.000	0.000	0.000	0.000
316	A	324	TYR	0	-0.027	0.023	36.719	0.007	0.007	0.000	0.000	0.000	0.000
317	A	325	ASN	0	0.004	-0.012	38.737	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	326	PRO	0	0.017	0.010	39.466	0.003	0.003	0.000	0.000	0.000	0.000
319	A	327	HIS	1	0.897	0.954	41.205	0.089	0.089	0.000	0.000	0.000	0.000
320	A	328	LEU	0	-0.040	0.006	44.051	0.004	0.004	0.000	0.000	0.000	0.000
321	A	329	PRO	0	0.036	0.024	45.995	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	330	GLN	0	-0.049	-0.034	44.624	0.002	0.002	0.000	0.000	0.000	0.000
323	A	331	TYR	0	-0.041	-0.029	48.398	0.002	0.002	0.000	0.000	0.000	0.000
324	A	332	GLU	-1	-0.828	-0.887	49.143	-0.057	-0.057	0.000	0.000	0.000	0.000
325	A	333	PHE	0	0.015	0.015	48.875	0.003	0.003	0.000	0.000	0.000	0.000
326	A	334	ASN	0	-0.007	-0.004	50.745	0.001	0.001	0.000	0.000	0.000	0.000
327	A	335	LEU	0	0.036	0.011	53.964	0.002	0.002	0.000	0.000	0.000	0.000
328	A	336	GLU	-1	-0.938	-0.954	56.602	-0.040	-0.040	0.000	0.000	0.000	0.000
329	A	337	LYS	1	0.870	0.906	55.128	0.055	0.055	0.000	0.000	0.000	0.000
330	A	338	ALA	0	-0.010	0.000	55.966	0.001	0.001	0.000	0.000	0.000	0.000
331	A	339	LYS	1	0.967	0.971	58.024	0.033	0.033	0.000	0.000	0.000	0.000
332	A	340	ALA	0	-0.003	0.006	61.312	0.002	0.002	0.000	0.000	0.000	0.000
333	A	341	LEU	0	0.034	0.014	57.874	0.001	0.001	0.000	0.000	0.000	0.000
334	A	342	LEU	0	-0.013	-0.002	59.457	0.001	0.001	0.000	0.000	0.000	0.000
335	A	343	ALA	0	-0.018	-0.006	62.525	0.001	0.001	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.854	-0.897	63.820	-0.036	-0.036	0.000	0.000	0.000	0.000
337	A	345	ALA	0	-0.087	-0.038	62.761	0.001	0.001	0.000	0.000	0.000	0.000
338	A	346	GLY	0	0.002	0.003	64.904	0.001	0.001	0.000	0.000	0.000	0.000
339	A	347	TYR	0	-0.079	-0.063	64.266	0.001	0.001	0.000	0.000	0.000	0.000
340	A	348	PRO	0	0.012	0.008	65.447	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	349	ASN	0	-0.045	-0.025	67.098	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	350	GLY	0	0.001	0.005	63.199	0.000	0.000	0.000	0.000	0.000	0.000
343	A	351	PHE	0	0.003	-0.014	58.531	0.001	0.001	0.000	0.000	0.000	0.000
344	A	352	GLU	-1	-0.930	-0.955	61.271	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	353	THR	0	0.002	-0.014	56.303	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	GLU	-1	-0.879	-0.932	54.972	-0.017	-0.017	0.000	0.000	0.000	0.000
347	A	355	ILE	0	-0.018	-0.018	49.322	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	356	TRP	0	-0.031	-0.041	49.488	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	VAL	0	-0.011	-0.011	45.213	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	358	GLN	0	-0.057	-0.032	38.667	0.001	0.001	0.000	0.000	0.000	0.000
351	A	359	PRO	0	-0.030	0.000	42.975	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	360	VAL	0	-0.012	-0.013	37.655	0.002	0.002	0.000	0.000	0.000	0.000
353	A	361	VAL	0	0.040	0.034	35.269	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	362	ARG	1	0.915	0.952	34.147	0.024	0.024	0.000	0.000	0.000	0.000
355	A	363	PRO	0	0.078	0.029	29.788	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	364	SER	0	0.011	0.014	31.938	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	365	ASN	0	0.033	0.014	34.315	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	366	PRO	0	0.028	0.029	33.660	0.006	0.006	0.000	0.000	0.000	0.000
359	A	367	ASN	0	0.022	0.003	35.732	0.007	0.007	0.000	0.000	0.000	0.000
360	A	368	PRO	0	0.051	0.039	39.151	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	369	ARG	1	0.932	0.968	42.082	0.023	0.023	0.000	0.000	0.000	0.000
362	A	370	ARG	1	1.009	1.010	42.212	0.045	0.045	0.000	0.000	0.000	0.000
363	A	371	THR	0	-0.007	-0.012	41.687	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	372	ALA	0	0.000	-0.009	44.128	0.000	0.000	0.000	0.000	0.000	0.000
365	A	373	GLU	-1	-0.896	-0.952	46.976	-0.031	-0.031	0.000	0.000	0.000	0.000
366	A	374	ILE	0	-0.044	-0.017	44.289	0.001	0.001	0.000	0.000	0.000	0.000
367	A	375	ILE	0	0.031	0.012	46.134	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	GLN	0	-0.042	-0.021	49.825	0.001	0.001	0.000	0.000	0.000	0.000
369	A	377	ALA	0	-0.014	-0.005	51.986	0.001	0.001	0.000	0.000	0.000	0.000
370	A	378	ASP	-1	-0.785	-0.892	50.844	-0.045	-0.045	0.000	0.000	0.000	0.000
371	A	379	TRP	0	-0.001	-0.016	51.222	0.002	0.002	0.000	0.000	0.000	0.000
372	A	380	ALA	0	0.017	0.019	55.458	0.001	0.001	0.000	0.000	0.000	0.000
373	A	381	LYS	1	0.797	0.894	53.405	0.042	0.042	0.000	0.000	0.000	0.000
374	A	382	ILE	0	-0.054	-0.025	57.004	0.000	0.000	0.000	0.000	0.000	0.000
375	A	383	GLY	0	-0.013	-0.006	60.094	0.001	0.001	0.000	0.000	0.000	0.000
376	A	384	VAL	0	-0.030	-0.006	57.181	0.002	0.002	0.000	0.000	0.000	0.000
377	A	385	LYS	1	0.880	0.943	58.295	0.024	0.024	0.000	0.000	0.000	0.000
378	A	386	ALA	0	0.034	0.022	54.892	0.001	0.001	0.000	0.000	0.000	0.000
379	A	387	LYS	1	0.983	1.001	55.548	0.014	0.014	0.000	0.000	0.000	0.000
380	A	388	LEU	0	0.000	0.001	49.570	0.000	0.000	0.000	0.000	0.000	0.000
381	A	389	VAL	0	-0.016	-0.002	51.844	0.002	0.002	0.000	0.000	0.000	0.000
382	A	390	THR	0	-0.019	-0.015	48.277	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	391	HIS	0	0.066	0.040	48.798	0.002	0.002	0.000	0.000	0.000	0.000
384	A	392	GLU	-1	-0.856	-0.927	47.068	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	393	TRP	0	0.011	-0.005	39.652	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	394	ALA	0	0.010	-0.001	44.718	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	395	ASP	-1	-0.740	-0.843	46.492	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	396	PHE	0	-0.017	-0.007	43.787	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	397	ASN	0	-0.058	-0.052	42.758	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	398	LYS	1	0.781	0.879	46.583	0.004	0.004	0.000	0.000	0.000	0.000
391	A	399	ARG	1	0.881	0.911	49.573	0.007	0.007	0.000	0.000	0.000	0.000
392	A	400	THR	0	-0.030	0.009	47.351	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	401	ARG	1	0.931	0.974	44.382	0.012	0.012	0.000	0.000	0.000	0.000
394	A	402	GLU	-1	-0.812	-0.896	49.950	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	403	GLY	0	-0.024	0.000	52.902	0.000	0.000	0.000	0.000	0.000	0.000
396	A	404	GLU	-1	-0.842	-0.935	54.438	-0.011	-0.011	0.000	0.000	0.000	0.000
397	A	405	PHE	0	-0.022	0.015	50.418	0.000	0.000	0.000	0.000	0.000	0.000
398	A	406	ALA	0	0.014	0.012	53.809	0.000	0.000	0.000	0.000	0.000	0.000
399	A	407	ALA	0	0.052	0.024	51.221	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	408	GLY	0	0.035	0.016	48.357	0.003	0.003	0.000	0.000	0.000	0.000
401	A	409	THR	0	-0.062	-0.015	43.372	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	410	TYR	0	0.044	0.029	42.349	0.002	0.002	0.000	0.000	0.000	0.000
403	A	411	GLY	0	0.028	0.006	38.389	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	412	TRP	0	-0.073	-0.027	37.399	0.008	0.008	0.000	0.000	0.000	0.000
405	A	413	THR	0	-0.011	-0.023	31.103	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	414	SER	0	-0.041	-0.003	33.168	0.004	0.004	0.000	0.000	0.000	0.000
407	A	415	ARG	1	0.941	0.956	30.696	0.028	0.028	0.000	0.000	0.000	0.000
408	A	416	ASN	0	0.037	-0.003	29.788	0.000	0.000	0.000	0.000	0.000	0.000
409	A	417	GLY	0	0.005	0.010	30.909	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	418	ASP	-1	-0.751	-0.845	31.871	-0.092	-0.092	0.000	0.000	0.000	0.000
411	A	419	PRO	0	0.024	0.016	34.952	0.005	0.005	0.000	0.000	0.000	0.000
412	A	420	ASP	-1	-0.867	-0.942	38.056	-0.051	-0.051	0.000	0.000	0.000	0.000
413	A	421	ASN	0	-0.012	0.000	35.269	0.004	0.004	0.000	0.000	0.000	0.000
414	A	422	PHE	0	0.003	-0.005	33.658	0.001	0.001	0.000	0.000	0.000	0.000
415	A	423	LEU	0	0.003	-0.015	39.070	0.004	0.004	0.000	0.000	0.000	0.000
416	A	424	PHE	0	0.072	0.043	42.196	0.004	0.004	0.000	0.000	0.000	0.000
417	A	425	PRO	0	-0.029	-0.011	39.602	0.004	0.004	0.000	0.000	0.000	0.000
418	A	426	LEU	0	-0.009	0.010	40.613	0.003	0.003	0.000	0.000	0.000	0.000
419	A	427	PHE	0	-0.014	-0.012	43.922	0.001	0.001	0.000	0.000	0.000	0.000
420	A	428	SER	0	-0.029	-0.010	46.823	0.002	0.002	0.000	0.000	0.000	0.000
421	A	429	GLN	0	0.044	-0.012	48.591	0.002	0.002	0.000	0.000	0.000	0.000
422	A	430	ALA	0	-0.057	-0.024	48.905	0.002	0.002	0.000	0.000	0.000	0.000
423	A	431	ASN	0	-0.091	-0.034	45.238	0.004	0.004	0.000	0.000	0.000	0.000
424	A	432	ILE	0	-0.035	0.020	48.531	0.000	0.000	0.000	0.000	0.000	0.000
425	A	433	PRO	0	-0.001	-0.018	51.634	0.001	0.001	0.000	0.000	0.000	0.000
426	A	434	GLY	0	0.009	-0.011	47.825	0.002	0.002	0.000	0.000	0.000	0.000
427	A	435	THR	0	-0.049	-0.057	42.177	0.001	0.001	0.000	0.000	0.000	0.000
428	A	436	ASN	0	-0.025	0.014	45.025	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	437	TYR	0	-0.040	-0.038	43.472	0.003	0.003	0.000	0.000	0.000	0.000
430	A	438	SER	0	0.021	0.008	48.518	0.001	0.001	0.000	0.000	0.000	0.000
431	A	439	ARG	1	0.893	0.956	50.658	0.022	0.022	0.000	0.000	0.000	0.000
432	A	440	TRP	0	0.026	0.028	49.414	0.000	0.000	0.000	0.000	0.000	0.000
433	A	441	THR	0	0.004	-0.007	51.792	0.000	0.000	0.000	0.000	0.000	0.000
434	A	442	ASP	-1	-0.782	-0.901	53.386	-0.042	-0.042	0.000	0.000	0.000	0.000
435	A	443	GLU	-1	-0.926	-0.939	53.836	-0.034	-0.034	0.000	0.000	0.000	0.000
436	A	444	LYS	1	0.959	0.979	53.154	0.049	0.049	0.000	0.000	0.000	0.000
437	A	445	PHE	0	-0.007	-0.024	46.457	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	446	GLU	-1	-0.772	-0.857	49.850	-0.040	-0.040	0.000	0.000	0.000	0.000
439	A	447	ALA	0	0.015	0.010	50.318	0.000	0.000	0.000	0.000	0.000	0.000
440	A	448	LEU	0	-0.063	-0.025	48.388	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	449	LEU	0	0.004	0.008	44.671	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	450	ALA	0	0.000	0.009	45.728	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	451	SER	0	-0.034	-0.038	47.088	0.000	0.000	0.000	0.000	0.000	0.000
444	A	452	ALA	0	-0.008	-0.010	43.530	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	453	ALA	0	0.011	0.017	42.173	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	454	GLN	0	-0.039	-0.005	42.753	0.003	0.003	0.000	0.000	0.000	0.000
447	A	455	ILE	0	0.026	0.035	43.343	0.001	0.001	0.000	0.000	0.000	0.000
448	A	456	GLN	0	0.065	0.028	37.982	0.000	0.000	0.000	0.000	0.000	0.000
449	A	457	ASP	-1	-0.792	-0.874	39.317	-0.102	-0.102	0.000	0.000	0.000	0.000
450	A	458	THR	0	0.044	0.018	35.616	0.004	0.004	0.000	0.000	0.000	0.000
451	A	459	GLN	0	0.036	-0.004	37.590	0.006	0.006	0.000	0.000	0.000	0.000
452	A	460	THR	0	-0.064	-0.047	40.972	0.004	0.004	0.000	0.000	0.000	0.000
453	A	461	ARG	1	0.789	0.852	37.193	0.085	0.085	0.000	0.000	0.000	0.000
454	A	462	ALA	0	-0.015	0.000	39.604	0.002	0.002	0.000	0.000	0.000	0.000
455	A	463	LYS	1	0.940	0.968	41.336	0.095	0.095	0.000	0.000	0.000	0.000
456	A	464	LEU	0	-0.004	0.012	44.940	0.003	0.003	0.000	0.000	0.000	0.000
457	A	465	TYR	0	0.062	0.015	40.581	0.002	0.002	0.000	0.000	0.000	0.000
458	A	466	GLN	0	-0.066	-0.033	41.352	0.005	0.005	0.000	0.000	0.000	0.000
459	A	467	GLN	0	-0.028	-0.013	44.823	0.005	0.005	0.000	0.000	0.000	0.000
460	A	468	ALA	0	0.010	0.007	45.986	0.003	0.003	0.000	0.000	0.000	0.000
461	A	469	VAL	0	0.005	-0.009	42.687	0.003	0.003	0.000	0.000	0.000	0.000
462	A	470	GLU	-1	-0.847	-0.936	46.147	-0.071	-0.071	0.000	0.000	0.000	0.000
463	A	471	ILE	0	-0.018	0.008	49.044	0.002	0.002	0.000	0.000	0.000	0.000
464	A	472	PHE	0	0.013	0.000	45.160	0.002	0.002	0.000	0.000	0.000	0.000
465	A	473	GLN	0	-0.024	-0.023	46.447	0.004	0.004	0.000	0.000	0.000	0.000
466	A	474	GLN	0	-0.023	0.000	49.303	0.004	0.004	0.000	0.000	0.000	0.000
467	A	475	ASN	0	-0.021	-0.008	52.396	0.004	0.004	0.000	0.000	0.000	0.000
468	A	476	SER	0	0.017	0.020	50.217	0.002	0.002	0.000	0.000	0.000	0.000
469	A	477	PRO	0	0.010	0.014	48.972	0.002	0.002	0.000	0.000	0.000	0.000
470	A	478	ILE	0	-0.017	-0.010	43.905	0.002	0.002	0.000	0.000	0.000	0.000
471	A	479	ILE	0	-0.016	0.005	46.293	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	480	PRO	0	0.009	-0.007	41.728	0.000	0.000	0.000	0.000	0.000	0.000
473	A	481	PHE	0	-0.001	-0.011	39.890	0.000	0.000	0.000	0.000	0.000	0.000
474	A	482	ALA	0	0.043	0.031	36.721	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	483	HIS	1	0.854	0.943	33.115	0.108	0.108	0.000	0.000	0.000	0.000
476	A	484	SER	0	0.049	0.034	29.645	0.000	0.000	0.000	0.000	0.000	0.000
477	A	485	ILE	0	-0.049	-0.002	26.631	-0.006	-0.006	0.000	0.000	0.000	0.000
478	A	486	ASN	0	-0.036	-0.011	23.868	0.019	0.019	0.000	0.000	0.000	0.000
479	A	487	TYR	0	0.028	-0.025	22.418	-0.012	-0.012	0.000	0.000	0.000	0.000
480	A	488	VAL	0	-0.011	-0.009	16.122	0.018	0.018	0.000	0.000	0.000	0.000
481	A	489	PRO	0	-0.011	-0.006	17.953	-0.045	-0.045	0.000	0.000	0.000	0.000
482	A	490	LEU	0	-0.013	0.009	12.538	0.000	0.000	0.000	0.000	0.000	0.000
483	A	491	ASN	0	0.045	0.021	11.196	-0.059	-0.059	0.000	0.000	0.000	0.000
484	A	492	LYS	1	0.885	0.936	12.081	0.293	0.293	0.000	0.000	0.000	0.000
485	A	493	ARG	1	0.859	0.906	3.797	0.304	0.440	0.000	-0.024	-0.112	0.000
486	A	494	VAL	0	0.019	0.019	7.819	-0.469	-0.469	0.000	0.000	0.000	0.000
487	A	495	GLN	0	0.004	0.009	8.278	0.467	0.467	0.000	0.000	0.000	0.000
488	A	496	GLY	0	0.062	0.022	9.444	-0.228	-0.228	0.000	0.000	0.000	0.000
489	A	497	PHE	0	0.003	0.014	11.586	0.098	0.098	0.000	0.000	0.000	0.000
490	A	498	VAL	0	-0.002	-0.001	12.986	0.039	0.039	0.000	0.000	0.000	0.000
491	A	499	GLN	0	-0.008	-0.006	16.660	0.029	0.029	0.000	0.000	0.000	0.000
492	A	500	ASN	0	0.076	0.027	19.022	0.011	0.011	0.000	0.000	0.000	0.000
493	A	501	PRO	0	-0.035	-0.008	20.949	0.012	0.012	0.000	0.000	0.000	0.000
494	A	502	PHE	0	-0.011	-0.017	24.072	0.014	0.014	0.000	0.000	0.000	0.000
495	A	503	GLY	0	-0.037	-0.013	22.538	0.018	0.018	0.000	0.000	0.000	0.000
496	A	504	TYR	0	-0.052	-0.010	19.749	0.002	0.002	0.000	0.000	0.000	0.000
497	A	505	THR	0	-0.020	-0.023	14.846	-0.039	-0.039	0.000	0.000	0.000	0.000
498	A	506	ALA	0	0.035	0.037	14.501	0.063	0.063	0.000	0.000	0.000	0.000
499	A	507	PHE	0	0.036	-0.007	8.942	-0.101	-0.101	0.000	0.000	0.000	0.000
500	A	508	TYR	0	-0.026	-0.023	9.127	-0.159	-0.159	0.000	0.000	0.000	0.000
501	A	509	GLY	0	0.007	0.011	9.638	0.030	0.030	0.000	0.000	0.000	0.000
502	A	510	VAL	0	-0.055	-0.005	7.372	-0.154	-0.154	0.000	0.000	0.000	0.000
503	A	511	SER	0	0.046	0.008	5.026	-0.439	-0.439	0.000	0.000	0.000	0.000
504	A	512	LEU	0	-0.053	-0.028	2.229	0.252	0.791	1.342	-0.431	-1.450	-0.001
505	A	513	LYS	1	0.811	0.915	4.726	0.154	0.360	-0.001	-0.010	-0.195	0.000
506	A	514	LEU	0	0.009	0.005	6.501	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ASN)