FMO DATABASE

FMODB ID: 3Q5GL

Calculation Name: 4XZ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZ8

Chain ID: A

ChEMBL ID:

UniProt ID: J3S7E7

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	473
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8988899.105664
FMO2-HF: Nuclear repulsion	8803410.10922
FMO2-HF: Total energy	-185488.996444
FMO2-MP2: Total energy	-186026.682821

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:1:MET)

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

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.
-2.495	4.271	1.984	-3.262	-5.487	0.005

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.002

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	3	ASN	0	-0.042	-0.029	3.638	-0.642	1.973	-0.015	-1.334	-1.265	0.004
4	A	4	LEU	0	0.029	0.018	5.450	0.177	0.177	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.026	0.010	7.832	0.242	0.242	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.926	-0.962	10.822	-0.794	-0.794	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.017	-0.006	12.925	0.099	0.099	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.003	0.009	16.706	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.059	0.029	20.120	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.970	0.982	21.777	0.078	0.078	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.806	-0.908	23.583	-0.119	-0.119	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.009	0.007	20.632	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.034	-0.008	18.312	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.948	-0.980	19.449	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.894	0.927	20.751	0.125	0.125	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.028	0.012	11.384	0.034	0.034	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.026	-0.026	16.671	0.042	0.042	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.929	0.964	18.631	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.026	-0.002	16.677	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.016	0.019	12.913	0.053	0.053	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.058	-0.045	14.974	0.061	0.061	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.006	0.028	17.604	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.921	-0.960	20.683	0.206	0.206	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.076	-0.037	20.975	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.002	0.000	23.548	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.036	-0.017	21.216	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.021	0.006	25.198	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.036	0.023	28.171	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.014	0.000	30.646	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.014	0.001	30.688	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.028	-0.018	27.183	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.060	-0.037	30.127	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.039	-0.052	26.688	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.004	0.003	25.607	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.010	-0.009	23.463	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.060	0.030	19.194	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.048	-0.013	23.888	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.008	-0.003	26.822	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.016	-0.020	29.530	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.016	-0.011	30.193	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.016	0.022	28.588	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.848	-0.929	31.259	0.087	0.087	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.003	-0.009	30.265	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.022	-0.015	33.949	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.001	0.029	31.579	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.036	-0.018	29.020	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.904	-0.942	34.733	0.063	0.063	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.032	-0.036	38.040	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.003	-0.003	31.452	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.003	0.013	36.148	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.892	0.957	37.011	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.093	-0.034	38.457	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.067	0.050	35.696	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.879	0.940	37.046	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.040	0.005	34.373	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.791	-0.918	34.318	0.063	0.063	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.012	-0.010	27.484	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.909	-0.959	30.551	0.148	0.148	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.842	0.933	32.398	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.865	-0.933	29.256	0.079	0.079	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.005	-0.004	27.872	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.015	0.015	28.517	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.016	-0.021	30.163	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.003	0.008	24.867	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.943	0.957	23.679	-0.229	-0.229	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.032	0.033	26.969	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.004	26.110	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.063	-0.026	21.566	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.883	-0.946	24.032	0.200	0.200	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.023	-0.009	26.211	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.072	-0.037	24.031	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.908	0.970	20.516	-0.266	-0.266	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.949	0.967	21.073	-0.231	-0.231	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.030	0.020	23.178	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.027	0.023	20.341	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.003	0.001	22.281	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.056	0.023	17.691	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.033	0.017	18.490	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.037	0.016	19.524	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.033	0.012	16.553	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.048	0.025	14.793	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.007	-0.006	15.286	-0.077	-0.077	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.023	-0.019	16.387	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.015	0.002	11.460	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.046	0.031	11.532	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.893	0.934	8.708	1.325	1.325	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.901	-0.968	12.035	-0.640	-0.640	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.069	-0.004	15.424	0.040	0.040	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.025	0.018	10.564	0.028	0.028	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.963	0.980	13.729	0.882	0.882	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.934	0.969	14.781	0.441	0.441	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.012	-0.005	17.183	0.051	0.051	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.016	-0.034	12.303	0.043	0.043	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.022	-0.003	16.864	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.046	0.017	19.072	0.036	0.036	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.011	-0.019	19.423	0.044	0.044	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.867	-0.932	18.836	-0.375	-0.375	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.860	-0.919	22.243	-0.289	-0.289	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.053	-0.013	25.186	0.041	0.041	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.038	-0.015	24.086	0.021	0.021	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.041	-0.012	24.263	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.086	-0.052	27.946	0.017	0.017	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.952	-0.973	29.963	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.852	-0.925	30.048	-0.141	-0.141	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.042	0.004	31.770	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.059	-0.036	32.778	0.012	0.012	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.032	0.018	24.278	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.019	0.008	28.974	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.032	0.001	31.067	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.039	-0.043	25.543	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.104	0.110	24.106	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.003	-0.004	27.930	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.059	-0.030	29.976	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.020	-0.004	24.454	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.890	-0.961	27.474	-0.070	-0.070	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.008	-0.002	30.433	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.010	0.016	30.723	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.863	0.959	26.131	0.055	0.055	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.873	0.935	30.887	0.039	0.039	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.002	0.008	34.573	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.020	-0.008	35.060	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.003	0.015	34.236	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.007	-0.007	36.278	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.002	-0.007	37.661	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.838	-0.929	38.028	-0.066	-0.066	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.043	0.034	34.168	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.017	0.003	33.312	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.021	-0.016	33.766	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.055	0.034	33.854	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.005	-0.015	25.841	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.029	-0.039	29.779	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.070	-0.038	31.375	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.021	0.010	27.788	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.007	0.017	26.531	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.050	-0.033	27.094	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.039	0.018	29.146	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	TRP	0	0.015	0.038	19.044	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.782	0.860	24.605	0.128	0.128	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.050	-0.019	25.724	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.026	-0.013	25.115	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.013	0.000	20.695	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.003	0.002	22.645	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.038	-0.061	19.733	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.025	-0.013	23.627	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.047	-0.024	24.098	0.020	0.020	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.042	-0.016	22.282	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.777	-0.863	26.738	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.870	-0.944	25.169	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.014	0.013	23.446	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.008	0.003	25.753	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.000	-0.005	29.076	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.003	0.005	31.136	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.019	-0.020	34.113	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.006	-0.007	37.631	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.033	-0.011	40.066	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.009	0.016	39.124	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.014	0.016	38.152	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.031	0.056	41.985	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.037	-0.028	45.314	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.046	0.025	38.320	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.000	0.002	43.499	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.043	-0.016	41.712	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.078	0.030	42.574	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.071	0.031	45.531	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.042	-0.028	45.467	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.012	0.014	40.726	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.026	0.001	44.660	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.045	0.016	46.830	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.076	0.033	42.086	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.017	0.011	41.464	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.014	-0.006	43.415	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.950	-0.979	44.335	0.028	0.028	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.012	0.009	37.172	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.002	0.008	41.843	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.941	0.977	43.615	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.864	-0.924	40.461	0.019	0.019	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.032	-0.007	38.732	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.019	-0.019	41.144	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.037	-0.020	44.130	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.818	0.920	36.973	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.895	0.956	35.841	0.011	0.011	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.019	0.037	41.260	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.094	-0.028	42.748	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.003	-0.008	42.489	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.011	-0.030	40.180	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.904	0.961	41.733	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.858	0.915	42.124	0.011	0.011	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.029	0.017	43.716	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.040	0.010	45.558	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.048	-0.017	48.046	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.869	-0.957	46.742	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.801	-0.876	43.997	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	193	HIS	0	0.031	0.005	46.021	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.045	0.028	48.465	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.949	0.960	50.731	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	CYS	0	0.011	0.026	49.677	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.017	0.026	51.746	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.059	-0.031	54.306	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.882	-0.951	53.902	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.006	0.006	53.329	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.048	-0.009	57.179	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.034	-0.009	59.636	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.053	-0.026	61.063	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.003	-0.009	56.044	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.082	0.026	57.018	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.032	0.023	53.695	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.000	0.002	52.453	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.029	-0.024	52.099	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.014	0.001	50.938	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.086	-0.049	47.076	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.068	0.056	47.457	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.002	-0.014	46.601	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	TRP	0	-0.110	-0.059	43.614	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.028	-0.020	42.749	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.831	-0.912	43.536	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.004	-0.002	45.436	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.893	-0.957	47.003	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.890	0.964	39.504	0.042	0.042	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.922	0.954	43.570	0.054	0.054	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.028	-0.004	42.307	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.998	0.985	39.086	0.029	0.029	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.038	-0.029	40.679	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.039	0.031	43.189	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.018	0.009	44.598	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.003	0.022	46.482	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.042	0.038	43.666	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.043	0.033	48.029	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.039	-0.019	50.773	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.010	-0.015	48.703	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.004	-0.020	51.385	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.011	0.003	52.520	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.007	0.008	54.398	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.928	0.955	51.339	0.012	0.012	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.026	-0.008	55.350	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.908	0.962	58.039	0.017	0.017	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.990	-0.983	56.564	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.054	-0.024	55.188	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.059	-0.033	57.441	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.065	0.039	62.265	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.049	0.001	63.933	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.011	0.006	66.072	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.015	-0.023	61.501	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	MET	0	0.021	0.007	61.031	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.000	0.007	63.716	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.958	0.973	63.743	0.008	0.008	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.005	0.013	59.578	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLN	0	0.006	-0.003	62.098	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.019	0.025	64.480	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.020	0.005	60.794	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.007	-0.010	61.432	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.897	-0.955	62.389	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.934	0.976	63.094	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.057	-0.029	57.317	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.017	0.007	62.249	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.972	-0.986	63.769	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.051	-0.032	57.997	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.007	-0.009	61.743	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.854	0.937	62.467	0.026	0.026	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.004	0.005	65.383	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.068	-0.012	59.371	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.847	-0.932	62.554	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.098	-0.048	56.781	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.057	-0.025	53.429	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.815	-0.914	54.167	-0.037	-0.037	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.018	-0.003	56.185	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.013	0.007	53.818	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ARG	1	1.046	1.015	48.556	0.038	0.038	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.025	0.011	54.415	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.019	-0.017	57.763	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.941	-0.959	49.863	-0.042	-0.042	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.001	-0.005	53.184	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.036	0.018	55.098	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.001	-0.004	57.116	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.006	0.007	51.675	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.000	-0.002	54.980	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.018	0.007	56.784	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.945	0.982	52.382	0.038	0.038	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.041	-0.050	53.867	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.011	-0.010	55.950	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.027	0.004	59.379	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.955	-0.988	55.188	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.003	0.011	56.558	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.089	-0.054	57.623	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.007	0.013	54.973	0.000	0.000	0.000	0.000	0.000	0.000
285	A	292	PHE	0	0.015	-0.003	42.514	0.000	0.000	0.000	0.000	0.000	0.000
286	A	293	LYS	1	0.985	1.006	41.341	0.058	0.058	0.000	0.000	0.000	0.000
287	A	294	ASN	0	-0.035	-0.032	37.967	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	295	GLN	0	-0.028	-0.014	35.327	0.007	0.007	0.000	0.000	0.000	0.000
289	A	296	ILE	0	0.037	0.007	35.044	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	297	ALA	0	-0.013	0.005	34.164	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	298	GLN	0	-0.074	-0.055	31.062	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	299	ILE	0	0.046	0.024	25.809	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	300	ASP	-1	-0.763	-0.847	24.901	-0.140	-0.140	0.000	0.000	0.000	0.000
294	A	301	SER	0	-0.015	-0.026	22.566	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	302	VAL	0	0.033	0.029	19.720	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	303	PHE	0	0.022	0.013	20.167	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	304	SER	0	0.013	0.001	21.722	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	305	SER	0	-0.020	-0.021	17.394	0.001	0.001	0.000	0.000	0.000	0.000
299	A	306	TYR	0	-0.014	-0.028	15.220	-0.060	-0.060	0.000	0.000	0.000	0.000
300	A	307	TYR	0	-0.010	-0.040	17.817	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	308	TRP	0	-0.046	-0.043	18.390	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	309	MET	0	-0.011	0.001	12.431	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	310	TRP	0	-0.004	0.001	14.655	-0.025	-0.025	0.000	0.000	0.000	0.000
304	A	311	ARG	1	0.853	0.939	16.770	0.189	0.189	0.000	0.000	0.000	0.000
305	A	312	ALA	0	-0.081	-0.033	14.831	0.026	0.026	0.000	0.000	0.000	0.000
306	A	313	GLY	0	-0.013	-0.014	14.221	0.001	0.001	0.000	0.000	0.000	0.000
307	A	314	ILE	0	-0.069	-0.022	9.373	-0.094	-0.094	0.000	0.000	0.000	0.000
308	A	315	THR	0	0.039	0.022	8.894	-0.049	-0.049	0.000	0.000	0.000	0.000
309	A	316	PRO	0	0.013	-0.032	8.888	-0.197	-0.197	0.000	0.000	0.000	0.000
310	A	317	GLU	-1	-0.938	-0.956	5.389	-2.282	-2.282	0.000	0.000	0.000	0.000
311	A	318	SER	0	0.032	0.014	4.373	-1.526	-1.543	-0.001	-0.016	0.034	0.000
312	A	319	PHE	0	-0.039	-0.016	5.594	0.163	0.163	0.000	0.000	0.000	0.000
313	A	320	PRO	0	0.024	-0.005	2.291	0.030	1.038	0.612	-0.615	-1.005	0.001
314	A	321	LEU	0	0.033	0.020	3.045	-0.450	0.873	0.207	-0.359	-1.171	0.002
315	A	322	LEU	0	-0.037	-0.004	4.945	0.467	0.531	-0.001	-0.004	-0.059	0.000
316	A	323	SER	0	0.011	0.026	7.177	0.281	0.281	0.000	0.000	0.000	0.000
317	A	324	ASP	-1	-0.846	-0.928	5.358	2.407	2.407	0.000	0.000	0.000	0.000
318	A	325	PHE	0	0.017	0.009	7.694	0.085	0.085	0.000	0.000	0.000	0.000
319	A	326	LEU	0	-0.039	-0.030	10.391	0.004	0.004	0.000	0.000	0.000	0.000
320	A	327	PHE	0	0.025	0.004	10.313	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	328	GLU	-1	-0.895	-0.944	10.546	1.005	1.005	0.000	0.000	0.000	0.000
322	A	329	LEU	0	-0.055	-0.037	13.197	-0.065	-0.065	0.000	0.000	0.000	0.000
323	A	330	GLY	0	-0.002	0.007	15.429	-0.029	-0.029	0.000	0.000	0.000	0.000
324	A	331	GLN	0	-0.036	-0.016	14.711	-0.043	-0.043	0.000	0.000	0.000	0.000
325	A	332	ASN	0	-0.048	-0.035	17.668	-0.054	-0.054	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.026	0.034	20.465	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	334	ARG	1	0.853	0.911	19.712	-0.170	-0.170	0.000	0.000	0.000	0.000
328	A	335	GLY	0	0.052	0.015	22.221	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	336	SER	0	0.012	0.016	23.115	0.019	0.019	0.000	0.000	0.000	0.000
330	A	337	ALA	0	0.020	0.011	23.666	0.000	0.000	0.000	0.000	0.000	0.000
331	A	338	LYN	0	0.095	0.042	21.607	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	339	ILE	0	0.011	0.015	18.427	0.029	0.029	0.000	0.000	0.000	0.000
333	A	340	ILE	0	0.025	0.008	18.792	0.012	0.012	0.000	0.000	0.000	0.000
334	A	341	LYS	1	0.864	0.930	20.597	-0.201	-0.201	0.000	0.000	0.000	0.000
335	A	342	THR	0	-0.015	-0.015	14.994	0.024	0.024	0.000	0.000	0.000	0.000
336	A	343	LEU	0	0.017	0.009	14.119	0.033	0.033	0.000	0.000	0.000	0.000
337	A	344	ASP	-1	-0.844	-0.861	15.907	0.085	0.085	0.000	0.000	0.000	0.000
338	A	345	ARG	1	0.790	0.897	17.391	-0.207	-0.207	0.000	0.000	0.000	0.000
339	A	346	ILE	0	0.035	0.018	10.837	0.055	0.055	0.000	0.000	0.000	0.000
340	A	347	GLY	0	-0.026	-0.002	12.127	0.060	0.060	0.000	0.000	0.000	0.000
341	A	348	LEU	0	0.065	0.047	7.333	-0.041	-0.041	0.000	0.000	0.000	0.000
342	A	349	LYS	1	0.978	0.973	10.377	0.393	0.393	0.000	0.000	0.000	0.000
343	A	350	TRP	0	0.070	0.031	7.842	0.041	0.041	0.000	0.000	0.000	0.000
344	A	351	SER	0	-0.149	-0.119	12.705	0.019	0.019	0.000	0.000	0.000	0.000
345	A	352	LYS	1	1.068	1.011	14.172	0.040	0.040	0.000	0.000	0.000	0.000
346	A	353	PRO	0	-0.057	-0.034	15.460	0.011	0.011	0.000	0.000	0.000	0.000
347	A	354	LEU	0	0.065	0.037	14.500	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	355	VAL	0	0.004	0.005	17.707	0.005	0.005	0.000	0.000	0.000	0.000
349	A	356	ASN	0	-0.090	-0.040	20.181	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	357	LEU	0	0.042	0.026	19.211	0.001	0.001	0.000	0.000	0.000	0.000
351	A	358	PHE	0	-0.025	0.004	19.049	0.006	0.006	0.000	0.000	0.000	0.000
352	A	359	ALA	0	0.062	0.015	24.117	0.001	0.001	0.000	0.000	0.000	0.000
353	A	360	ASP	-1	-0.827	-0.859	26.059	0.027	0.027	0.000	0.000	0.000	0.000
354	A	361	SER	0	-0.018	-0.021	28.782	0.006	0.006	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.039	-0.044	30.502	0.001	0.001	0.000	0.000	0.000	0.000
356	A	363	PHE	0	-0.010	0.013	31.817	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.881	0.939	33.578	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	365	MET	0	-0.005	0.016	36.762	0.002	0.002	0.000	0.000	0.000	0.000
359	A	366	GLY	0	0.053	0.033	36.059	0.002	0.002	0.000	0.000	0.000	0.000
360	A	367	ARG	1	0.965	0.970	30.133	-0.017	-0.017	0.000	0.000	0.000	0.000
361	A	368	ILE	0	-0.019	0.004	32.821	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	369	HIS	0	-0.052	-0.033	34.727	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	370	MET	0	-0.055	-0.003	29.474	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	371	HIS	0	0.018	-0.007	29.392	0.001	0.001	0.000	0.000	0.000	0.000
365	A	372	PRO	0	0.040	0.012	28.353	0.002	0.002	0.000	0.000	0.000	0.000
366	A	373	ALA	0	0.026	0.038	25.470	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	374	ILE	0	-0.037	0.001	24.977	-0.011	-0.011	0.000	0.000	0.000	0.000
368	A	375	LEU	0	0.050	0.026	19.225	0.012	0.012	0.000	0.000	0.000	0.000
369	A	376	THR	0	-0.006	-0.017	23.407	0.011	0.011	0.000	0.000	0.000	0.000
370	A	377	THR	0	0.003	-0.068	21.850	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	378	GLY	0	0.015	0.020	22.200	0.011	0.011	0.000	0.000	0.000	0.000
372	A	379	ARG	1	0.793	0.899	23.159	0.046	0.046	0.000	0.000	0.000	0.000
373	A	380	LEU	0	0.057	0.024	16.984	-0.023	-0.023	0.000	0.000	0.000	0.000
374	A	381	ASN	0	-0.056	-0.039	18.509	0.019	0.019	0.000	0.000	0.000	0.000
375	A	382	GLU	-1	-0.775	-0.872	20.711	-0.048	-0.048	0.000	0.000	0.000	0.000
376	A	383	MET	0	0.005	0.000	14.637	0.001	0.001	0.000	0.000	0.000	0.000
377	A	384	GLY	0	0.028	0.016	15.741	-0.032	-0.032	0.000	0.000	0.000	0.000
378	A	385	LEU	0	-0.015	-0.005	16.526	0.008	0.008	0.000	0.000	0.000	0.000
379	A	386	CYS	0	-0.065	0.020	16.418	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	387	PHE	0	0.016	-0.016	11.326	-0.051	-0.051	0.000	0.000	0.000	0.000
381	A	388	GLY	0	0.043	0.026	11.581	-0.012	-0.012	0.000	0.000	0.000	0.000
382	A	389	ILE	0	-0.041	-0.014	13.661	0.093	0.093	0.000	0.000	0.000	0.000
383	A	390	ILE	0	0.005	-0.012	11.143	0.082	0.082	0.000	0.000	0.000	0.000
384	A	391	PRO	0	-0.015	0.014	7.730	-0.205	-0.205	0.000	0.000	0.000	0.000
385	A	392	ALA	0	0.051	-0.005	6.626	0.172	0.172	0.000	0.000	0.000	0.000
386	A	393	SER	0	-0.010	0.003	2.386	-1.529	-0.180	1.183	-0.902	-1.630	-0.002
387	A	394	HIS	1	0.851	0.922	4.124	-1.337	-0.913	-0.001	-0.032	-0.391	0.000
388	A	395	PRO	0	0.063	0.038	7.186	-0.149	-0.149	0.000	0.000	0.000	0.000
389	A	396	GLU	-1	-0.807	-0.919	10.103	0.699	0.699	0.000	0.000	0.000	0.000
390	A	397	SER	0	-0.069	-0.039	10.727	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	398	ALA	0	0.032	0.022	12.760	-0.047	-0.047	0.000	0.000	0.000	0.000
392	A	399	VAL	0	-0.005	0.018	14.747	-0.060	-0.060	0.000	0.000	0.000	0.000
393	A	400	ASN	0	-0.057	-0.040	14.872	-0.077	-0.077	0.000	0.000	0.000	0.000
394	A	401	GLY	0	-0.083	-0.038	17.581	-0.034	-0.034	0.000	0.000	0.000	0.000
395	A	402	SER	0	-0.019	-0.011	15.447	0.049	0.049	0.000	0.000	0.000	0.000
396	A	403	GLY	0	-0.012	0.012	17.971	-0.041	-0.041	0.000	0.000	0.000	0.000
397	A	404	PHE	0	-0.017	-0.007	16.051	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	405	ALA	0	0.064	0.025	21.642	-0.010	-0.010	0.000	0.000	0.000	0.000
399	A	406	LYS	1	0.817	0.882	24.469	0.028	0.028	0.000	0.000	0.000	0.000
400	A	407	ASN	0	0.014	0.005	20.724	-0.034	-0.034	0.000	0.000	0.000	0.000
401	A	408	ILE	0	0.008	0.001	24.652	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	409	LEU	0	-0.063	-0.025	27.473	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	410	ASN	0	-0.026	-0.017	25.514	-0.017	-0.017	0.000	0.000	0.000	0.000
404	A	411	VAL	0	-0.023	0.010	28.448	0.004	0.004	0.000	0.000	0.000	0.000
405	A	412	ARG	1	0.777	0.871	30.785	-0.032	-0.032	0.000	0.000	0.000	0.000
406	A	413	THR	0	-0.001	-0.017	34.142	0.004	0.004	0.000	0.000	0.000	0.000
407	A	414	ASP	-1	-0.816	-0.866	37.196	0.017	0.017	0.000	0.000	0.000	0.000
408	A	415	GLY	0	0.047	0.014	39.233	0.005	0.005	0.000	0.000	0.000	0.000
409	A	416	MET	0	0.016	-0.002	40.458	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	417	ASN	0	-0.011	-0.004	38.022	0.004	0.004	0.000	0.000	0.000	0.000
411	A	418	PRO	0	0.056	0.020	34.082	0.002	0.002	0.000	0.000	0.000	0.000
412	A	419	SER	0	0.006	0.016	33.468	0.005	0.005	0.000	0.000	0.000	0.000
413	A	420	ALA	0	0.023	0.001	34.621	0.002	0.002	0.000	0.000	0.000	0.000
414	A	421	GLN	0	-0.022	-0.019	37.041	0.005	0.005	0.000	0.000	0.000	0.000
415	A	422	LEU	0	0.015	0.011	30.810	0.004	0.004	0.000	0.000	0.000	0.000
416	A	423	ILE	0	-0.022	-0.017	32.873	0.003	0.003	0.000	0.000	0.000	0.000
417	A	424	VAL	0	0.015	-0.014	35.192	0.001	0.001	0.000	0.000	0.000	0.000
418	A	425	GLN	0	0.043	0.032	35.676	0.005	0.005	0.000	0.000	0.000	0.000
419	A	426	LEU	0	-0.034	-0.018	30.344	0.004	0.004	0.000	0.000	0.000	0.000
420	A	427	PHE	0	-0.032	-0.018	34.320	0.000	0.000	0.000	0.000	0.000	0.000
421	A	428	ASP	-1	-0.845	-0.923	37.206	0.048	0.048	0.000	0.000	0.000	0.000
422	A	429	ILE	0	-0.045	-0.021	33.492	0.002	0.002	0.000	0.000	0.000	0.000
423	A	430	GLN	0	0.029	0.019	34.378	0.002	0.002	0.000	0.000	0.000	0.000
424	A	431	ARG	1	0.929	0.988	35.860	-0.035	-0.035	0.000	0.000	0.000	0.000
425	A	432	GLN	0	-0.033	-0.027	39.217	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	433	SER	0	-0.044	-0.018	35.581	0.002	0.002	0.000	0.000	0.000	0.000
427	A	434	ARG	1	0.881	0.939	37.543	-0.048	-0.048	0.000	0.000	0.000	0.000
428	A	435	THR	0	0.034	0.034	34.284	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	436	LEU	0	-0.020	-0.007	37.209	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	437	SER	0	-0.054	-0.028	32.376	-0.007	-0.007	0.000	0.000	0.000	0.000
431	A	438	ASP	-1	-0.876	-0.942	32.976	0.008	0.008	0.000	0.000	0.000	0.000
432	A	439	LEU	0	-0.008	-0.021	30.204	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	440	ASP	-1	-0.849	-0.941	28.938	-0.013	-0.013	0.000	0.000	0.000	0.000
434	A	441	VAL	0	-0.024	0.011	25.212	0.000	0.000	0.000	0.000	0.000	0.000
435	A	442	VAL	0	-0.007	-0.018	25.395	0.000	0.000	0.000	0.000	0.000	0.000
436	A	443	SER	0	-0.012	0.019	28.432	0.008	0.008	0.000	0.000	0.000	0.000
437	A	444	SER	0	0.078	0.024	32.226	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	445	GLU	-1	-0.750	-0.897	33.895	0.023	0.023	0.000	0.000	0.000	0.000
439	A	446	HIS	0	-0.004	0.013	29.694	-0.011	-0.011	0.000	0.000	0.000	0.000
440	A	447	LEU	0	-0.001	-0.008	28.269	-0.008	-0.008	0.000	0.000	0.000	0.000
441	A	448	PHE	0	0.028	0.011	31.920	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	449	HIS	0	0.029	-0.002	35.102	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	450	GLN	0	0.002	0.020	29.853	-0.014	-0.014	0.000	0.000	0.000	0.000
444	A	451	ILE	0	0.039	0.017	32.830	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	452	LEU	0	-0.030	-0.005	34.504	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	453	VAL	0	-0.055	-0.033	34.785	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	454	GLY	0	0.014	0.005	35.830	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	455	LYS	1	0.809	0.932	27.990	0.054	0.054	0.000	0.000	0.000	0.000
449	A	456	ARG	1	0.943	0.975	31.190	0.027	0.027	0.000	0.000	0.000	0.000
450	A	457	THR	0	-0.012	-0.015	25.539	0.005	0.005	0.000	0.000	0.000	0.000
451	A	458	ALA	0	0.005	-0.004	23.499	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	459	TYR	0	-0.026	-0.048	19.322	0.003	0.003	0.000	0.000	0.000	0.000
453	A	460	GLN	0	0.016	0.015	24.294	-0.009	-0.009	0.000	0.000	0.000	0.000
454	A	461	ASN	0	-0.039	-0.028	27.859	0.012	0.012	0.000	0.000	0.000	0.000
455	A	462	ALA	0	0.060	0.013	29.389	0.003	0.003	0.000	0.000	0.000	0.000
456	A	463	PHE	0	0.046	0.025	32.445	0.007	0.007	0.000	0.000	0.000	0.000
457	A	464	GLN	0	-0.033	-0.026	34.047	0.004	0.004	0.000	0.000	0.000	0.000
458	A	465	VAL	0	0.023	0.021	35.619	0.002	0.002	0.000	0.000	0.000	0.000
459	A	466	LYS	1	0.867	0.952	38.217	0.053	0.053	0.000	0.000	0.000	0.000
460	A	467	GLY	0	0.057	0.021	41.857	0.002	0.002	0.000	0.000	0.000	0.000
461	A	468	ASN	0	-0.003	0.000	41.880	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	469	ALA	0	0.056	0.023	39.212	0.002	0.002	0.000	0.000	0.000	0.000
463	A	470	THR	0	-0.062	-0.054	41.249	0.003	0.003	0.000	0.000	0.000	0.000
464	A	471	ASP	-1	-0.870	-0.933	43.303	-0.010	-0.010	0.000	0.000	0.000	0.000
465	A	472	THR	0	-0.110	-0.077	43.161	0.001	0.001	0.000	0.000	0.000	0.000
466	A	473	LYS	1	0.909	0.968	45.502	0.002	0.002	0.000	0.000	0.000	0.000
467	A	474	ILE	0	-0.006	-0.012	43.681	0.000	0.000	0.000	0.000	0.000	0.000
468	A	475	VAL	0	-0.028	-0.016	46.904	0.000	0.000	0.000	0.000	0.000	0.000
469	A	476	GLY	0	0.036	0.017	47.224	0.001	0.001	0.000	0.000	0.000	0.000
470	A	477	PHE	0	-0.051	-0.018	43.771	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	478	ASP	-1	-0.855	-0.932	48.808	0.025	0.025	0.000	0.000	0.000	0.000
472	A	479	PRO	0	-0.052	-0.041	49.090	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	480	PRO	0	0.008	0.020	50.210	-0.001	-0.001	0.000	0.000	0.000	0.000

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