FMO DATABASE

FMODB ID: 896YY

Calculation Name: 2DZD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DZD

Chain ID: A

ChEMBL ID:

UniProt ID: Q05FZ3

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	459
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8584068.499062
FMO2-HF: Nuclear repulsion	8405837.188381
FMO2-HF: Total energy	-178231.310681
FMO2-MP2: Total energy	-178755.532115

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-4.847	-1.698	0.783	-1.621	-2.311	-0.014

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.042

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	5	ARG	1	0.933	0.941	2.622	-0.825	2.212	0.784	-1.617	-2.204	-0.014
4	A	6	ILE	0	-0.045	-0.013	5.173	0.855	0.967	-0.001	-0.004	-0.107	0.000
5	A	7	ARG	1	0.817	0.895	8.278	0.939	0.939	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.770	0.880	9.802	0.718	0.718	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.023	0.011	13.151	-0.081	-0.081	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.018	0.000	15.340	0.083	0.083	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.015	-0.011	18.852	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.003	0.002	21.396	0.025	0.025	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.030	-0.024	23.815	0.031	0.031	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.806	0.886	26.711	0.147	0.147	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.004	-0.002	29.095	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.726	-0.857	28.788	-0.157	-0.157	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.018	0.029	24.787	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.044	0.022	24.441	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.036	-0.016	23.904	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.735	0.841	22.083	0.157	0.157	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.030	0.007	19.027	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	22	PHE	0	0.039	0.018	19.534	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.781	0.888	20.083	0.138	0.138	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.050	0.035	18.402	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	CYS	0	-0.024	-0.007	15.677	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.021	-0.016	15.631	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.937	-0.977	17.228	-0.168	-0.168	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.013	0.009	12.712	0.024	0.024	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.056	-0.017	12.385	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.080	-0.028	10.676	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.835	0.913	13.335	0.442	0.442	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.009	-0.006	15.741	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.015	-0.012	18.333	0.024	0.024	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.007	0.014	20.751	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.029	0.018	24.113	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.014	0.000	26.623	0.012	0.012	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.122	0.067	30.364	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.894	0.934	33.537	0.141	0.141	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.892	-0.964	36.684	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.823	-0.865	33.036	-0.147	-0.147	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.015	-0.010	33.775	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.027	-0.011	35.446	0.001	0.001	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.048	-0.022	32.295	0.009	0.009	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.057	0.006	31.272	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.020	0.006	27.239	0.010	0.010	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.890	0.965	27.477	0.160	0.160	0.000	0.000	0.000	0.000
45	A	47	TYR	0	-0.052	-0.045	27.894	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.845	0.935	26.382	0.149	0.149	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.030	0.036	22.619	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.809	-0.898	19.204	-0.302	-0.302	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.827	-0.887	20.182	-0.359	-0.359	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.003	-0.005	23.469	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.074	-0.072	22.222	0.024	0.024	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.065	-0.021	27.272	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.020	0.010	27.657	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.037	0.010	30.045	0.013	0.013	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.827	-0.920	32.440	-0.131	-0.131	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.043	-0.009	35.185	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.845	0.942	32.481	0.186	0.186	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.878	0.932	37.467	0.119	0.119	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.022	0.008	36.610	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.050	0.013	34.539	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.813	-0.903	33.502	-0.140	-0.140	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.028	-0.002	32.668	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.026	-0.053	28.652	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.032	-0.022	28.412	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.830	-0.933	29.403	-0.219	-0.219	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.022	-0.016	24.467	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.808	-0.891	25.021	-0.320	-0.320	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.051	0.045	25.987	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.049	-0.036	22.523	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.020	0.001	20.485	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.980	-0.974	21.300	-0.285	-0.285	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.029	-0.020	22.407	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.002	-0.017	17.845	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.877	0.921	17.811	0.477	0.477	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.025	0.011	18.890	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	HIS	1	0.813	0.905	19.456	0.370	0.370	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.819	-0.895	13.628	-0.769	-0.769	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.026	0.010	14.083	-0.054	-0.054	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.750	-0.855	9.932	-1.448	-1.448	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.018	-0.019	11.825	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.005	-0.004	13.763	0.088	0.088	0.000	0.000	0.000	0.000
82	A	84	HIS	0	0.008	0.015	17.145	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.040	0.015	18.791	0.029	0.029	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.022	-0.009	21.752	0.034	0.034	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.026	-0.065	23.712	0.004	0.004	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.014	0.014	26.607	0.001	0.001	0.000	0.000	0.000	0.000
87	A	89	PHE	0	-0.017	-0.014	27.658	0.008	0.008	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.007	-0.002	24.942	0.009	0.009	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.046	-0.039	23.154	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.733	-0.842	23.233	-0.181	-0.181	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.045	-0.023	25.060	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.069	0.024	23.540	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.012	0.004	22.965	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.018	0.000	21.592	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.085	0.055	18.947	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.872	0.928	18.162	0.238	0.238	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.704	0.818	19.224	0.318	0.318	0.000	0.000	0.000	0.000
98	A	100	CYS	0	-0.052	-0.024	16.544	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.870	0.912	13.998	0.371	0.371	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.865	-0.912	15.296	-0.389	-0.389	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.860	-0.906	17.251	-0.451	-0.451	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.025	-0.009	13.254	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	105	ILE	0	-0.080	-0.027	12.275	-0.174	-0.174	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.006	-0.017	7.866	0.059	0.059	0.000	0.000	0.000	0.000
105	A	107	PHE	0	0.026	0.007	12.309	0.085	0.085	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.040	-0.021	13.775	0.007	0.007	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.011	-0.001	15.365	0.060	0.060	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.052	0.004	15.941	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	111	ASN	0	0.049	0.015	15.323	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.741	-0.865	18.023	-0.318	-0.318	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.019	-0.011	20.400	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	HIS	0	0.011	-0.008	18.261	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.019	-0.006	21.015	0.015	0.015	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.884	-0.932	24.164	-0.126	-0.126	0.000	0.000	0.000	0.000
115	A	117	MET	0	-0.040	-0.013	23.957	0.016	0.016	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.008	-0.019	24.263	0.013	0.013	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.018	0.028	28.405	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.894	-0.948	30.045	-0.087	-0.087	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.932	0.934	32.714	0.088	0.088	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.001	0.004	35.095	0.006	0.006	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.796	0.896	29.955	0.123	0.123	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.048	0.036	30.869	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.888	0.953	31.856	0.051	0.051	0.000	0.000	0.000	0.000
124	A	126	HIS	0	0.003	-0.009	33.772	0.008	0.008	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.012	0.000	29.018	0.006	0.006	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.017	-0.006	31.060	0.007	0.007	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.007	0.001	32.769	0.007	0.007	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.088	-0.039	30.494	0.005	0.005	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.010	0.020	30.080	0.006	0.006	0.000	0.000	0.000	0.000
130	A	132	GLY	0	-0.016	0.002	31.737	0.007	0.007	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.050	-0.018	31.482	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	PRO	0	-0.002	0.014	35.352	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.033	0.003	36.910	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.033	0.020	39.294	0.004	0.004	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.003	0.006	42.375	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.041	0.005	45.060	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.039	-0.012	45.771	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.914	-0.959	43.769	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.020	0.016	44.837	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.058	-0.031	47.539	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.027	-0.019	50.764	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.886	-0.934	53.317	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.059	-0.045	56.194	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.048	-0.022	57.970	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.897	-0.965	59.356	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.815	-0.897	54.731	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.036	-0.020	55.105	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.056	-0.037	56.187	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.070	0.042	56.566	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.021	-0.012	48.336	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.012	-0.016	52.997	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.905	-0.940	55.198	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.045	-0.005	51.848	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	HIS	0	-0.041	-0.029	48.360	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.019	0.030	51.351	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.010	0.016	52.758	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.025	-0.021	51.935	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.025	-0.009	51.748	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.023	-0.014	48.802	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	ILE	0	0.009	0.012	51.002	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.812	0.889	45.068	0.048	0.048	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.028	0.019	50.899	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.041	0.022	48.824	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.003	-0.003	47.939	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.017	-0.005	49.787	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.012	-0.004	45.689	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.017	0.015	44.248	0.002	0.002	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.013	-0.013	45.246	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.857	0.931	47.481	0.059	0.059	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.038	0.020	50.834	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.027	-0.004	48.116	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.832	0.899	52.664	0.033	0.033	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.010	0.016	52.265	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.044	-0.006	55.062	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.830	0.851	54.624	0.027	0.027	0.000	0.000	0.000	0.000
176	A	178	SER	0	0.009	-0.002	58.129	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.937	0.958	60.983	0.015	0.015	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.070	-0.033	62.254	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.810	-0.901	60.186	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.018	0.000	58.702	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.870	0.933	61.337	0.021	0.021	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.857	-0.923	63.642	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.020	0.006	59.565	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.046	0.023	56.923	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.834	-0.914	60.015	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.891	0.926	62.152	0.026	0.026	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.045	-0.012	56.536	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.867	0.957	57.357	0.032	0.032	0.000	0.000	0.000	0.000
189	A	191	SER	0	0.015	-0.005	59.132	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.899	-0.939	59.372	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.027	0.025	54.961	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.935	0.957	56.501	0.035	0.035	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.040	-0.016	58.780	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.034	-0.006	56.444	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	PHE	0	-0.045	-0.030	52.885	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.021	0.030	54.870	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.096	-0.088	53.662	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.902	-0.962	55.805	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.828	-0.869	51.795	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.025	-0.019	52.283	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.028	0.023	45.477	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.028	-0.021	49.716	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.792	-0.887	45.070	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.855	0.921	46.776	0.025	0.025	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.040	-0.020	46.977	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	ILE	0	0.009	-0.006	43.469	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.805	-0.870	46.471	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.018	-0.005	47.884	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	PRO	0	0.042	0.041	42.823	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.891	0.937	41.748	0.018	0.018	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.011	-0.020	35.788	0.004	0.004	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.021	-0.009	35.137	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.751	-0.854	31.558	-0.077	-0.077	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.014	0.008	28.104	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	GLN	0	0.001	0.035	23.224	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	218	ILE	0	0.005	-0.010	21.918	0.018	0.018	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.003	-0.005	18.061	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.071	0.038	17.576	0.035	0.035	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.749	-0.837	12.285	0.195	0.195	0.000	0.000	0.000	0.000
220	A	222	TYR	0	-0.003	-0.021	9.823	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.965	-0.977	10.267	0.812	0.812	0.000	0.000	0.000	0.000
222	A	224	GLY	0	-0.001	0.010	13.443	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.103	-0.057	14.809	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	226	ILE	0	-0.009	-0.022	17.889	-0.031	-0.031	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.040	-0.013	20.570	0.021	0.021	0.000	0.000	0.000	0.000
226	A	228	HIS	0	0.072	0.034	22.723	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.075	-0.042	22.313	0.009	0.009	0.000	0.000	0.000	0.000
228	A	230	TYR	0	0.002	-0.013	26.404	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.719	-0.854	29.628	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.768	0.861	27.162	0.080	0.080	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.811	-0.870	33.687	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	234	CYS	0	-0.002	0.004	35.255	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.031	-0.012	38.043	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.044	-0.010	41.691	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	GLN	0	-0.004	-0.011	39.921	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.917	0.959	43.386	0.064	0.064	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.913	0.942	44.696	0.047	0.047	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.021	0.013	42.526	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.027	0.009	39.602	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.848	0.895	33.371	0.086	0.086	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.083	-0.033	39.273	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.041	-0.030	39.532	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.784	-0.873	34.868	-0.069	-0.069	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.053	-0.040	37.163	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.010	0.058	32.983	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.044	-0.007	34.765	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	SER	0	-0.025	-0.065	35.724	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.077	-0.034	38.795	0.004	0.004	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.016	-0.019	41.754	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.045	0.004	37.846	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	SER	0	0.040	0.016	41.554	0.003	0.003	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.808	-0.910	38.185	0.011	0.011	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.845	-0.918	38.405	0.010	0.010	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.023	-0.001	39.260	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.735	0.848	34.731	0.002	0.002	0.000	0.000	0.000	0.000
256	A	258	GLN	0	-0.048	-0.033	33.133	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.852	0.918	34.232	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	260	ILE	0	0.002	0.014	33.779	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	CYS	0	-0.020	-0.020	30.419	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.917	-0.954	29.909	0.028	0.028	0.000	0.000	0.000	0.000
261	A	263	ALA	0	0.016	0.012	30.276	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.001	-0.005	28.684	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	265	VAL	0	-0.012	-0.016	25.440	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	266	GLN	0	-0.095	-0.042	25.810	0.006	0.006	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.024	0.020	27.729	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	MET	0	-0.007	0.003	23.021	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.957	0.978	22.279	-0.060	-0.060	0.000	0.000	0.000	0.000
268	A	270	SER	0	-0.027	0.003	23.136	0.002	0.002	0.000	0.000	0.000	0.000
269	A	271	VAL	0	-0.010	-0.008	22.795	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.010	0.003	19.739	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.058	-0.062	18.622	-0.025	-0.025	0.000	0.000	0.000	0.000
272	A	274	VAL	0	-0.005	0.007	13.263	0.025	0.025	0.000	0.000	0.000	0.000
273	A	275	ASN	0	-0.018	-0.030	13.885	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.011	-0.008	16.573	0.040	0.040	0.000	0.000	0.000	0.000
275	A	277	GLY	0	-0.001	0.022	19.948	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	278	THR	0	-0.078	-0.038	23.243	0.015	0.015	0.000	0.000	0.000	0.000
277	A	279	VAL	0	-0.008	0.001	26.872	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.822	-0.900	29.556	-0.074	-0.074	0.000	0.000	0.000	0.000
279	A	281	PHE	0	0.008	-0.020	31.844	0.002	0.002	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.011	0.007	36.325	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.001	-0.014	39.431	0.003	0.003	0.000	0.000	0.000	0.000
282	A	284	SER	0	0.013	-0.001	42.024	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	285	GLY	0	-0.027	-0.004	45.696	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	ASP	-1	-0.869	-0.934	44.596	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.950	-0.960	43.094	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	288	PHE	0	-0.037	-0.032	36.156	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	289	TYR	0	-0.022	-0.021	39.173	0.001	0.001	0.000	0.000	0.000	0.000
288	A	290	PHE	0	0.022	0.010	31.137	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	291	ILE	0	-0.066	-0.033	35.201	0.000	0.000	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.872	-0.919	31.785	-0.095	-0.095	0.000	0.000	0.000	0.000
291	A	293	VAL	0	0.014	0.012	26.124	0.005	0.005	0.000	0.000	0.000	0.000
292	A	294	ASN	0	-0.019	-0.012	27.501	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	295	PRO	0	-0.013	0.000	23.282	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	ARG	1	0.778	0.874	22.113	0.125	0.125	0.000	0.000	0.000	0.000
295	A	297	ILE	0	0.009	0.023	22.046	0.022	0.022	0.000	0.000	0.000	0.000
296	A	298	GLN	0	0.048	0.022	24.035	0.001	0.001	0.000	0.000	0.000	0.000
297	A	299	VAL	0	0.029	0.023	27.721	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	300	GLU	-1	-0.779	-0.899	30.079	-0.097	-0.097	0.000	0.000	0.000	0.000
299	A	301	HIS	0	-0.032	-0.031	25.186	0.005	0.005	0.000	0.000	0.000	0.000
300	A	302	THR	0	-0.014	-0.012	27.508	0.009	0.009	0.000	0.000	0.000	0.000
301	A	303	ILE	0	0.010	-0.001	28.772	0.007	0.007	0.000	0.000	0.000	0.000
302	A	304	THR	0	0.075	0.046	26.504	0.005	0.005	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.797	-0.871	23.465	-0.114	-0.114	0.000	0.000	0.000	0.000
304	A	306	MET	0	-0.134	-0.054	26.400	0.008	0.008	0.000	0.000	0.000	0.000
305	A	307	ILE	0	-0.027	0.005	29.514	0.007	0.007	0.000	0.000	0.000	0.000
306	A	308	THR	0	0.018	-0.007	25.930	0.007	0.007	0.000	0.000	0.000	0.000
307	A	309	GLY	0	-0.051	-0.009	25.843	0.012	0.012	0.000	0.000	0.000	0.000
308	A	310	ILE	0	-0.002	0.006	20.177	0.005	0.005	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.800	-0.881	19.611	-0.172	-0.172	0.000	0.000	0.000	0.000
310	A	312	ILE	0	0.026	0.010	19.342	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	313	VAL	0	-0.023	-0.014	19.042	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	314	GLN	0	-0.033	-0.047	16.228	-0.044	-0.044	0.000	0.000	0.000	0.000
313	A	315	SER	0	0.020	-0.003	14.708	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	316	GLN	0	0.000	0.003	14.296	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	317	ILE	0	0.019	0.013	11.889	-0.057	-0.057	0.000	0.000	0.000	0.000
316	A	318	LEU	0	0.027	0.013	9.793	-0.196	-0.196	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.020	-0.007	9.552	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	320	ALA	0	-0.032	-0.018	10.050	0.021	0.021	0.000	0.000	0.000	0.000
319	A	321	ASP	-1	-0.790	-0.874	6.432	-3.951	-3.951	0.000	0.000	0.000	0.000
320	A	322	GLY	0	-0.028	-0.008	5.307	-0.357	-0.357	0.000	0.000	0.000	0.000
321	A	323	CYS	0	-0.058	-0.005	6.541	0.665	0.665	0.000	0.000	0.000	0.000
322	A	324	SER	0	0.055	0.019	8.547	-0.193	-0.193	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.023	-0.020	11.687	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	326	HIS	1	0.787	0.879	14.756	-0.240	-0.240	0.000	0.000	0.000	0.000
325	A	327	SER	0	-0.036	-0.018	10.084	0.016	0.016	0.000	0.000	0.000	0.000
326	A	328	HIS	0	0.002	-0.015	11.010	-0.142	-0.142	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.929	-0.967	7.593	0.571	0.571	0.000	0.000	0.000	0.000
328	A	330	VAL	0	-0.064	-0.023	11.363	-0.100	-0.100	0.000	0.000	0.000	0.000
329	A	331	GLY	0	0.023	0.026	13.647	-0.038	-0.038	0.000	0.000	0.000	0.000
330	A	332	ILE	0	-0.008	-0.001	16.246	-0.025	-0.025	0.000	0.000	0.000	0.000
331	A	333	PRO	0	0.027	0.029	18.415	0.040	0.040	0.000	0.000	0.000	0.000
332	A	334	LYS	1	0.838	0.887	21.062	-0.153	-0.153	0.000	0.000	0.000	0.000
333	A	335	GLN	0	0.068	0.027	22.736	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.797	-0.886	25.474	0.115	0.115	0.000	0.000	0.000	0.000
335	A	337	ASP	-1	-0.865	-0.925	25.282	0.104	0.104	0.000	0.000	0.000	0.000
336	A	338	ILE	0	-0.067	-0.012	22.651	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	339	ARG	1	0.841	0.905	26.481	-0.072	-0.072	0.000	0.000	0.000	0.000
338	A	340	ILE	0	0.042	0.022	29.116	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	341	ASN	0	-0.047	-0.029	30.501	0.007	0.007	0.000	0.000	0.000	0.000
340	A	342	GLY	0	-0.010	0.002	33.654	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	343	TYR	0	0.027	0.009	35.942	0.001	0.001	0.000	0.000	0.000	0.000
342	A	344	ALA	0	-0.003	-0.020	33.619	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	345	ILE	0	-0.028	0.006	35.667	0.000	0.000	0.000	0.000	0.000	0.000
344	A	346	GLN	0	0.034	-0.004	31.511	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	347	SER	0	0.019	0.018	36.519	0.003	0.003	0.000	0.000	0.000	0.000
346	A	348	ARG	1	0.868	0.906	34.739	0.077	0.077	0.000	0.000	0.000	0.000
347	A	349	VAL	0	0.028	0.038	38.503	0.003	0.003	0.000	0.000	0.000	0.000
348	A	350	THR	0	-0.010	-0.039	39.775	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	351	THR	0	-0.013	-0.031	41.920	0.003	0.003	0.000	0.000	0.000	0.000
350	A	352	GLU	-1	-0.817	-0.866	43.191	-0.070	-0.070	0.000	0.000	0.000	0.000
351	A	353	ASP	-1	-0.722	-0.865	46.378	-0.049	-0.049	0.000	0.000	0.000	0.000
352	A	354	PRO	0	-0.007	0.010	49.202	0.001	0.001	0.000	0.000	0.000	0.000
353	A	355	LEU	0	-0.090	-0.038	51.227	0.002	0.002	0.000	0.000	0.000	0.000
354	A	356	ASN	0	-0.021	-0.021	52.537	0.003	0.003	0.000	0.000	0.000	0.000
355	A	357	ASN	0	-0.021	-0.008	52.312	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	358	PHE	0	-0.048	-0.026	47.092	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	359	MET	0	0.011	0.019	47.201	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	360	PRO	0	-0.015	-0.014	44.220	0.002	0.002	0.000	0.000	0.000	0.000
359	A	361	ASP	-1	-0.789	-0.893	46.292	-0.063	-0.063	0.000	0.000	0.000	0.000
360	A	362	THR	0	-0.071	-0.027	44.889	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	363	GLY	0	0.054	0.023	45.513	0.004	0.004	0.000	0.000	0.000	0.000
362	A	364	LYS	1	0.843	0.916	44.393	0.072	0.072	0.000	0.000	0.000	0.000
363	A	365	ILE	0	-0.020	0.005	41.723	0.005	0.005	0.000	0.000	0.000	0.000
364	A	366	MET	0	-0.013	-0.018	45.511	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	367	ALA	0	-0.045	-0.024	46.992	0.001	0.001	0.000	0.000	0.000	0.000
366	A	368	TYR	0	0.011	-0.002	38.631	0.001	0.001	0.000	0.000	0.000	0.000
367	A	369	ARG	1	0.940	0.970	42.887	0.046	0.046	0.000	0.000	0.000	0.000
368	A	370	SER	0	0.028	0.014	38.850	0.001	0.001	0.000	0.000	0.000	0.000
369	A	371	GLY	0	0.071	0.036	42.075	0.002	0.002	0.000	0.000	0.000	0.000
370	A	372	GLY	0	-0.010	0.008	38.232	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	373	GLY	0	0.013	-0.002	37.099	0.005	0.005	0.000	0.000	0.000	0.000
372	A	374	PHE	0	0.075	0.031	34.110	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	375	GLY	0	0.014	0.020	34.360	0.002	0.002	0.000	0.000	0.000	0.000
374	A	376	VAL	0	-0.046	-0.014	35.352	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	377	ARG	1	0.945	0.988	26.871	0.094	0.094	0.000	0.000	0.000	0.000
376	A	378	LEU	0	-0.024	-0.024	32.878	0.000	0.000	0.000	0.000	0.000	0.000
377	A	379	ASP	-1	-0.765	-0.858	29.018	-0.129	-0.129	0.000	0.000	0.000	0.000
378	A	380	ALA	0	-0.013	-0.002	31.678	0.003	0.003	0.000	0.000	0.000	0.000
379	A	381	GLY	0	0.045	0.021	31.962	-0.011	-0.011	0.000	0.000	0.000	0.000
380	A	382	ASN	0	-0.032	-0.034	33.840	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	383	GLY	0	0.051	0.023	36.543	0.006	0.006	0.000	0.000	0.000	0.000
382	A	384	PHE	0	-0.049	-0.020	36.410	0.002	0.002	0.000	0.000	0.000	0.000
383	A	385	GLN	0	0.060	0.018	39.512	0.002	0.002	0.000	0.000	0.000	0.000
384	A	386	GLY	0	-0.024	-0.018	41.669	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	387	ALA	0	0.015	0.033	39.739	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	388	VAL	0	-0.012	-0.028	40.666	0.006	0.006	0.000	0.000	0.000	0.000
387	A	389	ILE	0	-0.004	0.009	39.996	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	390	THR	0	0.023	0.010	39.723	0.005	0.005	0.000	0.000	0.000	0.000
389	A	391	PRO	0	0.043	0.004	42.257	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	392	TYR	0	-0.026	-0.016	39.376	0.001	0.001	0.000	0.000	0.000	0.000
391	A	393	TYR	0	0.013	0.004	35.326	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	394	ASP	-1	-0.783	-0.879	34.902	-0.123	-0.123	0.000	0.000	0.000	0.000
393	A	395	SER	0	-0.064	-0.027	37.599	0.007	0.007	0.000	0.000	0.000	0.000
394	A	396	LEU	0	0.048	0.028	34.024	0.007	0.007	0.000	0.000	0.000	0.000
395	A	397	LEU	0	-0.008	-0.010	36.983	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	398	VAL	0	-0.060	-0.041	35.185	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	399	LYS	1	0.797	0.913	28.955	0.133	0.133	0.000	0.000	0.000	0.000
398	A	400	LEU	0	-0.024	-0.011	34.549	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	401	SER	0	0.064	0.026	32.896	0.001	0.001	0.000	0.000	0.000	0.000
400	A	402	THR	0	-0.031	-0.028	34.970	0.001	0.001	0.000	0.000	0.000	0.000
401	A	403	TRP	0	0.023	0.008	33.556	0.001	0.001	0.000	0.000	0.000	0.000
402	A	404	ALA	0	-0.055	-0.044	36.080	0.001	0.001	0.000	0.000	0.000	0.000
403	A	405	LEU	0	0.030	0.028	38.123	0.000	0.000	0.000	0.000	0.000	0.000
404	A	406	THR	0	0.034	-0.003	39.199	0.001	0.001	0.000	0.000	0.000	0.000
405	A	407	PHE	0	0.083	0.042	40.960	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	408	GLU	-1	-0.764	-0.874	42.261	-0.021	-0.021	0.000	0.000	0.000	0.000
407	A	409	GLN	0	-0.020	-0.005	42.551	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	410	ALA	0	0.001	-0.002	39.346	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.062	0.040	41.072	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	412	ARG	1	0.843	0.913	43.871	0.019	0.019	0.000	0.000	0.000	0.000
411	A	413	LYS	1	0.746	0.869	38.133	0.027	0.027	0.000	0.000	0.000	0.000
412	A	414	MET	0	0.039	0.047	38.389	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	415	LEU	0	0.044	0.030	42.311	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	416	ARG	1	0.935	0.963	43.833	0.027	0.027	0.000	0.000	0.000	0.000
415	A	417	ASN	0	-0.033	-0.041	41.223	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	418	LEU	0	0.001	0.013	42.583	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	419	ARG	1	0.833	0.892	44.704	0.031	0.031	0.000	0.000	0.000	0.000
418	A	420	GLU	-1	-0.950	-0.959	44.588	-0.037	-0.037	0.000	0.000	0.000	0.000
419	A	421	PHE	0	-0.023	0.004	39.598	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	422	ARG	1	0.769	0.884	45.514	0.044	0.044	0.000	0.000	0.000	0.000
421	A	423	ILE	0	0.036	0.021	43.884	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	424	ARG	1	0.879	0.928	47.383	0.050	0.050	0.000	0.000	0.000	0.000
423	A	425	GLY	0	0.026	0.005	48.660	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	426	ILE	0	0.000	0.041	44.775	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	427	LYS	1	0.793	0.877	48.639	0.052	0.052	0.000	0.000	0.000	0.000
426	A	428	THR	0	0.004	-0.017	44.960	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	429	ASN	0	0.035	0.037	42.332	0.005	0.005	0.000	0.000	0.000	0.000
428	A	430	ILE	0	0.035	0.006	44.494	0.002	0.002	0.000	0.000	0.000	0.000
429	A	431	PRO	0	-0.001	0.001	46.869	0.002	0.002	0.000	0.000	0.000	0.000
430	A	432	PHE	0	0.033	0.023	45.724	0.002	0.002	0.000	0.000	0.000	0.000
431	A	433	LEU	0	0.008	-0.002	42.415	0.002	0.002	0.000	0.000	0.000	0.000
432	A	434	GLU	-1	-0.871	-0.915	46.186	-0.035	-0.035	0.000	0.000	0.000	0.000
433	A	435	ASN	0	-0.041	-0.039	48.608	0.004	0.004	0.000	0.000	0.000	0.000
434	A	436	VAL	0	-0.022	0.003	45.348	0.002	0.002	0.000	0.000	0.000	0.000
435	A	437	VAL	0	-0.006	-0.012	43.472	0.002	0.002	0.000	0.000	0.000	0.000
436	A	438	GLN	0	-0.020	-0.010	46.724	0.003	0.003	0.000	0.000	0.000	0.000
437	A	439	HIS	0	-0.022	-0.011	50.049	0.003	0.003	0.000	0.000	0.000	0.000
438	A	440	PRO	0	0.017	-0.010	50.576	0.000	0.000	0.000	0.000	0.000	0.000
439	A	441	LYS	1	0.890	0.948	49.966	0.023	0.023	0.000	0.000	0.000	0.000
440	A	442	PHE	0	0.039	0.047	42.182	0.001	0.001	0.000	0.000	0.000	0.000
441	A	443	LEU	0	-0.012	-0.021	46.825	0.001	0.001	0.000	0.000	0.000	0.000
442	A	444	SER	0	-0.061	-0.035	48.374	0.002	0.002	0.000	0.000	0.000	0.000
443	A	445	GLY	0	-0.017	-0.009	45.239	0.002	0.002	0.000	0.000	0.000	0.000
444	A	446	GLU	-1	-0.836	-0.891	45.295	-0.017	-0.017	0.000	0.000	0.000	0.000
445	A	447	TYR	0	-0.034	-0.022	41.616	0.000	0.000	0.000	0.000	0.000	0.000
446	A	448	ASP	-1	-0.765	-0.849	45.098	-0.028	-0.028	0.000	0.000	0.000	0.000
447	A	449	THR	0	-0.034	-0.049	42.602	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	450	SER	0	-0.115	-0.061	45.322	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	451	PHE	0	-0.034	-0.032	46.311	0.000	0.000	0.000	0.000	0.000	0.000
450	A	452	ILE	0	0.039	0.004	45.572	0.001	0.001	0.000	0.000	0.000	0.000
451	A	453	ASP	-1	-0.878	-0.945	48.407	-0.046	-0.046	0.000	0.000	0.000	0.000
452	A	454	THR	0	-0.034	-0.003	50.944	0.001	0.001	0.000	0.000	0.000	0.000
453	A	455	THR	0	-0.053	-0.012	52.374	0.002	0.002	0.000	0.000	0.000	0.000
454	A	456	PRO	0	0.043	0.015	54.010	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	457	GLU	-1	-0.826	-0.910	55.644	-0.028	-0.028	0.000	0.000	0.000	0.000
456	A	458	LEU	0	-0.029	-0.012	49.764	0.000	0.000	0.000	0.000	0.000	0.000
457	A	459	PHE	0	-0.080	-0.041	50.115	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	460	VAL	0	-0.026	0.008	54.722	0.000	0.000	0.000	0.000	0.000	0.000
459	A	461	PHE	0	0.013	0.002	52.122	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)