FMO DATABASE

FMODB ID: JLJ19

Calculation Name: 2I3O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I3O

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HJH4

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

Apendix: None

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	504
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10522212.082632
FMO2-HF: Nuclear repulsion	10325851.044199
FMO2-HF: Total energy	-196361.038433
FMO2-MP2: Total energy	-196930.074383

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.
-7.497	-10.147	12.773	-4.845	-5.277	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 : 0.011 / q_NPA : 0.016

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	ARG	1	0.816	0.874	2.250	-7.088	-10.337	12.760	-4.625	-4.886	0.006
4	A	4	SER	0	-0.076	-0.058	5.537	-0.101	-0.101	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.868	0.940	9.213	-0.273	-0.273	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.034	-0.014	8.197	0.300	0.300	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.047	0.005	6.703	-0.521	-0.521	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.007	0.011	10.450	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.001	-0.011	10.307	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.024	-0.029	14.627	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.005	0.007	18.152	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.940	0.990	20.408	-0.167	-0.167	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.094	0.040	21.310	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.070	-0.024	16.313	0.018	0.018	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.014	0.026	19.596	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.022	0.016	17.611	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.017	-0.010	19.517	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.034	0.004	20.676	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.018	-0.005	22.092	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.877	-0.934	20.744	0.115	0.115	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.018	-0.005	23.026	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.010	0.008	25.979	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.015	-0.007	21.167	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.012	0.000	23.301	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.004	0.016	25.567	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.045	0.015	26.885	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.882	0.923	23.882	-0.146	-0.146	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.889	-0.948	26.209	0.108	0.108	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.021	-0.003	29.591	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	0.012	25.348	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.876	0.941	28.663	-0.118	-0.118	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.729	0.848	30.126	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.004	-0.004	32.293	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.037	0.034	32.989	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.003	-0.001	30.649	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.048	-0.006	25.375	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.017	0.006	28.388	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.711	-0.824	31.179	0.064	0.064	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.018	-0.019	27.865	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.010	-0.001	28.335	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.020	0.001	29.269	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.022	0.019	31.061	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.029	-0.008	25.843	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.013	-0.012	29.113	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.056	0.023	30.870	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.021	0.007	30.036	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.020	0.006	25.983	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.090	-0.028	30.078	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.034	-0.013	32.814	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.011	-0.012	28.921	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.033	0.028	25.257	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.000	0.009	29.427	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.014	-0.013	27.593	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.018	-0.015	25.722	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.075	-0.016	30.107	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.106	0.047	32.497	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.006	0.008	35.490	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.015	0.006	38.655	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.021	0.007	36.432	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.752	-0.848	35.982	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.050	-0.027	31.802	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.004	0.009	31.426	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.002	-0.008	29.496	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.001	0.040	26.607	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.052	-0.034	28.258	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.854	0.916	25.911	-0.092	-0.092	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.787	-0.891	28.874	0.074	0.074	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.784	-0.890	29.191	0.085	0.085	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.118	-0.056	30.272	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.029	0.021	29.648	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.054	-0.016	30.668	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.031	0.007	28.011	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.095	-0.038	31.985	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.758	-0.866	32.441	0.027	0.027	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.051	-0.032	33.290	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.028	-0.010	34.269	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.064	0.005	35.791	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.054	-0.013	37.405	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.061	0.016	38.801	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.079	-0.035	42.208	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.012	-0.004	45.020	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.017	-0.015	47.038	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.829	0.900	49.953	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.010	0.000	53.404	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.007	0.021	49.327	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.002	-0.022	52.453	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.055	0.015	51.160	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.939	-0.961	53.333	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.018	0.009	52.145	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.020	-0.043	48.371	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.852	-0.938	53.625	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.052	-0.005	56.014	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.095	-0.044	54.394	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.030	-0.007	56.333	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.090	-0.040	50.499	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.052	0.028	51.062	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.914	0.945	41.739	0.025	0.025	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.027	0.013	45.048	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.012	-0.002	44.748	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.846	-0.943	38.919	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.873	0.924	35.787	0.032	0.032	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.032	0.018	42.990	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.009	-0.012	45.828	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.009	0.002	48.483	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.033	0.045	43.071	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.029	-0.007	43.666	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.033	-0.017	44.667	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.014	-0.012	41.650	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.049	-0.015	43.825	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.004	0.029	40.763	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.056	0.042	39.776	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.005	0.017	33.887	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.084	0.059	37.627	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.005	-0.012	40.112	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.048	-0.041	36.168	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.030	-0.007	33.719	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.846	-0.908	37.557	0.030	0.030	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.805	-0.882	38.667	0.033	0.033	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.004	-0.010	32.885	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.006	-0.013	36.591	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.768	0.855	38.510	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.816	0.905	38.028	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.008	-0.016	34.059	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.042	0.005	35.588	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.096	-0.071	35.826	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.053	-0.019	35.032	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.857	-0.923	38.740	0.041	0.041	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.021	-0.025	39.853	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.020	40.096	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.836	-0.905	37.857	0.052	0.052	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.061	-0.030	34.761	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.007	-0.007	35.427	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.827	-0.875	37.698	0.035	0.035	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.023	-0.016	32.888	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.040	0.024	34.784	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.052	0.027	35.609	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.869	0.931	34.752	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.006	-0.015	32.332	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.003	0.011	35.571	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.075	-0.052	37.976	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.044	-0.023	37.484	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.013	-0.010	36.726	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.028	-0.017	30.072	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.010	0.001	30.010	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.035	-0.003	29.783	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.033	-0.010	24.437	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.016	-0.026	24.631	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.021	0.007	20.996	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.032	-0.022	25.463	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.025	-0.031	28.537	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.828	-0.922	26.581	-0.096	-0.096	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.082	-0.042	28.284	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.008	0.017	30.586	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.015	0.002	32.563	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.931	0.960	26.633	0.078	0.078	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.015	-0.010	33.623	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.013	0.004	36.042	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.048	-0.026	37.321	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.003	0.008	37.503	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.020	-0.011	37.824	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.052	0.031	41.605	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.054	-0.023	42.560	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.027	-0.010	43.458	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ARG	1	1.012	1.001	45.045	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.003	0.013	46.071	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.053	0.035	36.534	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.047	0.009	41.500	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.093	-0.060	42.808	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.006	0.005	39.551	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.023	-0.001	36.028	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.036	-0.015	38.081	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.006	0.020	40.116	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.037	-0.025	41.319	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.015	-0.003	43.850	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.028	-0.016	39.991	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.024	-0.022	34.422	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.019	0.016	34.970	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.019	0.011	32.402	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.033	0.012	28.227	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.039	-0.021	30.307	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.890	-0.936	31.439	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.056	-0.029	33.839	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.001	0.021	33.988	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.919	0.953	36.556	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.000	-0.002	35.018	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.029	0.001	40.380	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.848	-0.920	43.736	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.024	-0.003	37.051	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.014	-0.019	41.182	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.840	-0.902	42.078	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.004	-0.009	42.856	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.018	-0.023	36.462	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.895	0.936	42.125	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.035	0.016	44.820	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.044	-0.005	40.782	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.037	-0.015	42.753	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.979	-0.986	44.165	0.026	0.026	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.835	-0.892	47.827	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.007	0.018	45.073	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.045	0.006	38.037	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.821	0.893	43.343	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.005	0.017	46.119	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.027	-0.003	42.655	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.106	-0.094	42.311	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.856	-0.952	48.446	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.010	0.011	50.448	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.015	-0.035	51.645	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.042	-0.016	44.732	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.034	0.026	49.380	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.912	-0.953	50.393	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.044	-0.024	49.763	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.036	-0.010	46.016	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.018	-0.014	49.649	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.048	0.033	52.567	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.008	-0.009	51.024	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.012	-0.008	47.812	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.922	-0.926	51.830	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.016	-0.012	55.190	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.077	-0.062	50.317	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.007	0.005	52.674	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.028	-0.020	49.036	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.003	0.005	50.073	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.045	-0.007	46.356	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.020	0.006	51.010	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.758	-0.903	52.220	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.979	0.991	52.954	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.805	-0.884	49.702	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.033	0.016	47.211	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.848	0.928	48.721	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.120	-0.066	50.083	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.071	-0.006	40.171	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.940	0.966	44.833	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.005	0.029	39.563	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.009	-0.014	40.039	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.006	-0.002	38.525	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.007	0.000	37.631	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.820	0.916	35.118	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.046	0.038	30.677	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.024	0.000	31.306	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.019	-0.031	29.425	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.005	-0.009	27.768	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.817	-0.860	27.769	0.037	0.037	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.024	0.013	22.500	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.769	-0.848	23.588	0.025	0.025	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.822	-0.863	21.664	0.056	0.056	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.015	-0.009	18.039	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.817	0.891	23.831	-0.046	-0.046	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.027	-0.012	22.695	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.050	-0.072	25.173	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.787	-0.908	25.041	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.000	0.002	28.527	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.020	-0.022	31.226	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.124	-0.072	34.571	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.020	0.025	36.835	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.010	-0.038	31.436	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.033	0.010	29.429	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.102	0.052	28.848	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.004	-0.002	28.967	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.057	-0.044	29.280	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.021	0.011	24.034	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.011	0.002	26.724	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.859	-0.925	28.735	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	TRP	0	0.038	0.023	23.486	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.003	0.005	23.821	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.901	0.943	26.292	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.010	0.017	29.513	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.038	-0.016	22.250	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.872	-0.936	26.685	0.008	0.008	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.129	-0.065	27.954	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	HIS	1	0.758	0.854	27.939	0.022	0.022	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.033	-0.010	28.338	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.071	-0.046	22.737	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.748	-0.867	22.314	0.010	0.010	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.079	-0.077	19.801	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.751	0.843	17.975	-0.045	-0.045	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.015	-0.045	17.779	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.026	-0.011	19.291	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	TRP	0	-0.024	0.005	12.196	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.981	-0.984	15.538	-0.045	-0.045	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.009	0.012	17.202	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.821	0.903	20.376	0.038	0.038	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.041	0.007	20.299	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.781	-0.899	22.817	-0.058	-0.058	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.783	-0.865	25.241	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.017	0.000	20.105	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.014	-0.018	22.901	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.898	-0.921	26.850	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	288	THR	0	0.016	-0.010	26.937	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	MET	0	-0.089	0.008	25.976	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.792	-0.909	28.163	-0.045	-0.045	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.915	-0.946	31.519	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.061	-0.029	29.803	0.004	0.004	0.000	0.000	0.000	0.000
293	A	293	TYR	0	-0.031	-0.063	27.699	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.912	-0.940	32.604	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.842	0.911	34.754	0.011	0.011	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.808	0.888	31.647	0.031	0.031	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.832	0.913	35.386	0.029	0.029	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.903	0.952	38.628	0.007	0.007	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.040	0.000	34.655	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.003	-0.041	38.811	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.789	-0.866	40.621	0.006	0.006	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.082	0.026	40.657	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.092	-0.072	42.645	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.024	-0.037	45.507	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	MET	0	-0.060	0.005	39.351	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.046	0.001	44.941	0.000	0.000	0.000	0.000	0.000	0.000
307	A	319	GLY	0	-0.014	-0.018	43.370	0.000	0.000	0.000	0.000	0.000	0.000
308	A	320	LEU	0	-0.024	-0.001	40.112	0.000	0.000	0.000	0.000	0.000	0.000
309	A	321	PRO	0	0.011	0.012	41.140	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	322	LYS	1	0.921	0.960	34.945	0.052	0.052	0.000	0.000	0.000	0.000
311	A	323	ARG	1	0.798	0.920	32.501	0.052	0.052	0.000	0.000	0.000	0.000
312	A	324	ASP	-1	-0.935	-0.977	34.461	-0.057	-0.057	0.000	0.000	0.000	0.000
313	A	325	HIS	0	0.022	0.014	32.254	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	326	ASN	0	0.018	-0.014	25.967	0.003	0.003	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.741	-0.876	27.100	-0.045	-0.045	0.000	0.000	0.000	0.000
316	A	328	ILE	0	-0.062	-0.011	29.089	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	329	GLY	0	0.038	-0.017	30.211	0.005	0.005	0.000	0.000	0.000	0.000
318	A	330	ASP	-1	-0.913	-0.927	28.069	-0.048	-0.048	0.000	0.000	0.000	0.000
319	A	331	THR	0	-0.084	-0.031	26.842	0.006	0.006	0.000	0.000	0.000	0.000
320	A	332	THR	0	0.016	-0.005	25.165	0.000	0.000	0.000	0.000	0.000	0.000
321	A	333	TYR	0	0.016	-0.001	20.531	0.004	0.004	0.000	0.000	0.000	0.000
322	A	334	PHE	0	-0.022	-0.018	22.334	0.007	0.007	0.000	0.000	0.000	0.000
323	A	335	SER	0	-0.013	0.015	20.050	0.000	0.000	0.000	0.000	0.000	0.000
324	A	336	ILE	0	-0.013	-0.017	21.508	0.017	0.017	0.000	0.000	0.000	0.000
325	A	337	SER	0	0.028	0.022	20.228	-0.022	-0.022	0.000	0.000	0.000	0.000
326	A	338	ASP	-1	-0.812	-0.932	21.889	0.147	0.147	0.000	0.000	0.000	0.000
327	A	339	SER	0	-0.007	-0.021	21.827	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	340	GLU	-1	-0.879	-0.900	22.882	0.113	0.113	0.000	0.000	0.000	0.000
329	A	341	GLY	0	0.033	0.022	24.171	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	342	ARG	1	0.663	0.798	25.181	-0.114	-0.114	0.000	0.000	0.000	0.000
331	A	343	SER	0	-0.001	-0.049	22.696	0.009	0.009	0.000	0.000	0.000	0.000
332	A	344	VAL	0	-0.020	-0.003	24.754	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	345	SER	0	-0.016	0.010	23.842	0.009	0.009	0.000	0.000	0.000	0.000
334	A	346	ILE	0	0.009	-0.012	25.197	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	347	ILE	0	0.028	0.027	25.979	0.002	0.002	0.000	0.000	0.000	0.000
336	A	348	GLN	0	0.033	0.020	28.143	0.003	0.003	0.000	0.000	0.000	0.000
337	A	349	SER	0	-0.001	-0.023	29.945	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	350	ASN	0	-0.026	-0.020	32.267	0.006	0.006	0.000	0.000	0.000	0.000
339	A	351	TYR	0	-0.052	-0.018	33.099	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	352	MET	0	0.008	0.028	32.474	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	353	GLY	0	0.051	0.028	31.690	0.000	0.000	0.000	0.000	0.000	0.000
342	A	354	PHE	0	0.034	0.004	32.736	0.004	0.004	0.000	0.000	0.000	0.000
343	A	355	GLY	0	-0.010	0.017	35.371	0.004	0.004	0.000	0.000	0.000	0.000
344	A	356	SER	0	-0.074	-0.055	37.725	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	357	GLY	0	0.072	0.017	40.882	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	358	ILE	0	-0.077	-0.034	41.981	0.000	0.000	0.000	0.000	0.000	0.000
347	A	359	VAL	0	0.007	0.008	42.314	0.001	0.001	0.000	0.000	0.000	0.000
348	A	360	PRO	0	-0.041	0.010	44.814	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	361	LYS	1	0.824	0.899	47.276	0.006	0.006	0.000	0.000	0.000	0.000
350	A	362	GLY	0	0.054	0.030	48.342	0.001	0.001	0.000	0.000	0.000	0.000
351	A	363	THR	0	-0.001	-0.006	44.933	0.001	0.001	0.000	0.000	0.000	0.000
352	A	364	GLY	0	0.018	0.012	42.494	0.002	0.002	0.000	0.000	0.000	0.000
353	A	365	PHE	0	-0.002	-0.003	39.700	0.000	0.000	0.000	0.000	0.000	0.000
354	A	366	VAL	0	-0.016	-0.002	38.771	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	367	LEU	0	-0.001	0.009	39.823	0.002	0.002	0.000	0.000	0.000	0.000
356	A	368	GLN	0	0.032	0.024	38.127	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	369	ASN	0	-0.005	-0.038	37.590	0.002	0.002	0.000	0.000	0.000	0.000
358	A	370	ARG	1	0.961	0.988	32.703	0.009	0.009	0.000	0.000	0.000	0.000
359	A	371	GLY	0	0.033	0.015	38.948	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	372	SER	0	-0.034	-0.027	39.956	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	373	TYR	0	-0.054	-0.038	34.806	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	374	PHE	0	-0.018	0.016	40.151	0.000	0.000	0.000	0.000	0.000	0.000
363	A	375	THR	0	0.019	0.027	43.515	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	376	LEU	0	-0.002	-0.014	45.533	0.002	0.002	0.000	0.000	0.000	0.000
365	A	377	GLN	0	-0.040	-0.014	47.525	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	378	ARG	1	0.939	0.940	49.354	0.007	0.007	0.000	0.000	0.000	0.000
367	A	379	ASP	-1	-0.882	-0.928	50.665	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	380	HIS	0	0.081	0.055	42.028	0.001	0.001	0.000	0.000	0.000	0.000
369	A	381	PRO	0	0.049	0.012	43.508	0.001	0.001	0.000	0.000	0.000	0.000
370	A	382	ASN	0	-0.001	0.017	41.257	0.004	0.004	0.000	0.000	0.000	0.000
371	A	383	ALA	0	-0.002	0.017	44.089	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	384	LEU	0	0.016	0.010	47.041	0.002	0.002	0.000	0.000	0.000	0.000
373	A	385	MET	0	-0.030	-0.027	48.213	0.000	0.000	0.000	0.000	0.000	0.000
374	A	386	PRO	0	0.031	0.021	49.513	0.000	0.000	0.000	0.000	0.000	0.000
375	A	387	GLY	0	-0.082	-0.058	49.510	0.001	0.001	0.000	0.000	0.000	0.000
376	A	388	LYS	1	0.772	0.917	45.128	0.007	0.007	0.000	0.000	0.000	0.000
377	A	389	ARG	1	0.877	0.931	41.145	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	390	THR	0	0.022	0.008	39.480	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	391	PHE	0	-0.027	-0.011	33.471	0.002	0.002	0.000	0.000	0.000	0.000
380	A	392	HIS	0	-0.055	-0.058	34.594	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	393	THR	0	0.004	0.003	30.752	0.002	0.002	0.000	0.000	0.000	0.000
382	A	394	LEU	0	-0.036	0.004	29.596	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	395	ALA	0	0.015	0.046	27.447	0.001	0.001	0.000	0.000	0.000	0.000
384	A	396	ALA	0	-0.014	0.003	25.695	0.001	0.001	0.000	0.000	0.000	0.000
385	A	397	CYS	0	-0.015	-0.001	22.567	0.000	0.000	0.000	0.000	0.000	0.000
386	A	398	MET	0	-0.044	-0.011	22.638	0.012	0.012	0.000	0.000	0.000	0.000
387	A	399	VAL	0	0.009	0.001	20.059	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	400	GLU	-1	-0.745	-0.831	21.842	0.080	0.080	0.000	0.000	0.000	0.000
389	A	401	LYS	1	0.791	0.875	18.504	-0.092	-0.092	0.000	0.000	0.000	0.000
390	A	402	GLU	-1	-0.871	-0.940	22.567	0.093	0.093	0.000	0.000	0.000	0.000
391	A	403	HIS	0	-0.054	-0.032	25.610	0.001	0.001	0.000	0.000	0.000	0.000
392	A	404	ASP	-1	-0.858	-0.900	23.723	0.101	0.101	0.000	0.000	0.000	0.000
393	A	405	LEU	0	-0.078	-0.035	21.076	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	406	TYR	0	-0.020	-0.024	14.821	0.019	0.019	0.000	0.000	0.000	0.000
395	A	407	ALA	0	0.002	-0.030	16.895	0.022	0.022	0.000	0.000	0.000	0.000
396	A	408	SER	0	0.010	0.034	18.588	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	409	LEU	0	0.006	-0.010	17.494	0.016	0.016	0.000	0.000	0.000	0.000
398	A	410	GLY	0	0.091	0.028	20.064	-0.008	-0.008	0.000	0.000	0.000	0.000
399	A	411	SER	0	-0.018	-0.023	20.389	0.002	0.002	0.000	0.000	0.000	0.000
400	A	412	MET	0	-0.019	0.022	22.095	0.000	0.000	0.000	0.000	0.000	0.000
401	A	413	GLY	0	0.063	0.025	23.461	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	414	GLY	0	-0.018	-0.020	26.010	0.009	0.009	0.000	0.000	0.000	0.000
403	A	415	ASP	-1	-0.766	-0.881	29.013	-0.027	-0.027	0.000	0.000	0.000	0.000
404	A	416	ILE	0	0.015	0.028	23.353	0.001	0.001	0.000	0.000	0.000	0.000
405	A	417	GLN	0	-0.023	0.001	24.359	0.001	0.001	0.000	0.000	0.000	0.000
406	A	418	PRO	0	0.036	0.008	23.622	0.001	0.001	0.000	0.000	0.000	0.000
407	A	419	GLN	0	0.040	-0.013	23.133	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	420	VAL	0	-0.017	0.005	18.561	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	421	GLN	0	-0.045	-0.031	18.765	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	422	MET	0	0.018	0.024	19.293	0.006	0.006	0.000	0.000	0.000	0.000
411	A	423	GLN	0	-0.035	-0.030	16.454	-0.021	-0.021	0.000	0.000	0.000	0.000
412	A	424	ILE	0	-0.021	-0.008	14.455	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	425	LEU	0	0.003	-0.004	14.996	0.005	0.005	0.000	0.000	0.000	0.000
414	A	426	MET	0	-0.004	-0.010	17.050	0.008	0.008	0.000	0.000	0.000	0.000
415	A	427	GLU	-1	-0.777	-0.870	11.181	-0.221	-0.221	0.000	0.000	0.000	0.000
416	A	428	ILE	0	-0.036	-0.009	12.014	0.006	0.006	0.000	0.000	0.000	0.000
417	A	429	LEU	0	-0.024	-0.007	13.938	0.021	0.021	0.000	0.000	0.000	0.000
418	A	430	LYS	1	0.794	0.916	9.836	0.196	0.196	0.000	0.000	0.000	0.000
419	A	431	ASP	-1	-0.853	-0.915	7.950	-0.083	-0.083	0.000	0.000	0.000	0.000
420	A	432	ASN	0	-0.013	-0.001	10.872	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	433	THR	0	-0.079	-0.074	8.076	0.084	0.084	0.000	0.000	0.000	0.000
422	A	434	ASP	-1	-0.774	-0.842	3.569	1.018	1.544	0.014	-0.212	-0.328	-0.001
423	A	435	PRO	0	0.047	0.017	6.958	-0.103	-0.103	0.000	0.000	0.000	0.000
424	A	436	GLN	0	-0.022	-0.042	8.097	-0.054	-0.054	0.000	0.000	0.000	0.000
425	A	437	ALA	0	-0.004	0.006	4.577	-0.245	-0.172	-0.001	-0.008	-0.063	0.000
426	A	438	ILE	0	-0.019	-0.007	6.555	-0.224	-0.224	0.000	0.000	0.000	0.000
427	A	439	LEU	0	-0.055	-0.009	9.645	-0.049	-0.049	0.000	0.000	0.000	0.000
428	A	440	ASP	-1	-0.732	-0.846	7.605	0.005	0.005	0.000	0.000	0.000	0.000
429	A	441	LYS	1	0.842	0.926	9.028	0.144	0.144	0.000	0.000	0.000	0.000
430	A	442	PRO	0	-0.030	-0.013	10.023	0.052	0.052	0.000	0.000	0.000	0.000
431	A	443	ARG	1	0.806	0.888	13.250	0.135	0.135	0.000	0.000	0.000	0.000
432	A	444	TRP	0	-0.011	-0.020	16.691	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	445	THR	0	0.015	0.011	20.142	0.009	0.009	0.000	0.000	0.000	0.000
434	A	446	GLU	-1	-0.814	-0.921	23.542	-0.069	-0.069	0.000	0.000	0.000	0.000
435	A	447	PRO	0	-0.019	0.011	26.830	0.008	0.008	0.000	0.000	0.000	0.000
436	A	448	TYR	0	0.019	-0.009	29.300	0.002	0.002	0.000	0.000	0.000	0.000
437	A	449	THR	0	-0.019	-0.022	32.843	0.004	0.004	0.000	0.000	0.000	0.000
438	A	450	ILE	0	-0.030	-0.005	35.252	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	451	TYR	0	-0.064	-0.062	37.320	0.002	0.002	0.000	0.000	0.000	0.000
440	A	452	GLU	-1	-0.803	-0.866	36.076	-0.043	-0.043	0.000	0.000	0.000	0.000
441	A	453	ALA	0	-0.020	-0.009	36.944	0.002	0.002	0.000	0.000	0.000	0.000
442	A	454	PRO	0	0.041	0.024	31.828	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	455	GLY	0	0.006	-0.001	32.104	0.001	0.001	0.000	0.000	0.000	0.000
444	A	456	ALA	0	-0.097	-0.048	28.980	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	457	VAL	0	0.030	0.014	24.951	0.002	0.002	0.000	0.000	0.000	0.000
446	A	458	TYR	0	-0.032	-0.024	23.520	-0.008	-0.008	0.000	0.000	0.000	0.000
447	A	459	VAL	0	0.014	-0.002	18.868	0.002	0.002	0.000	0.000	0.000	0.000
448	A	460	GLU	-1	-0.646	-0.786	15.682	-0.243	-0.243	0.000	0.000	0.000	0.000
449	A	461	SER	0	0.032	0.010	13.609	-0.030	-0.030	0.000	0.000	0.000	0.000
450	A	462	GLU	-1	-0.848	-0.927	15.506	-0.201	-0.201	0.000	0.000	0.000	0.000
451	A	463	GLU	-1	-0.991	-0.991	12.527	-0.224	-0.224	0.000	0.000	0.000	0.000
452	A	464	LEU	0	0.047	0.026	15.458	0.034	0.034	0.000	0.000	0.000	0.000
453	A	465	TYR	0	0.014	0.013	17.738	0.027	0.027	0.000	0.000	0.000	0.000
454	A	466	ARG	1	0.876	0.923	16.327	0.236	0.236	0.000	0.000	0.000	0.000
455	A	467	ASN	0	-0.002	-0.009	16.883	0.019	0.019	0.000	0.000	0.000	0.000
456	A	468	VAL	0	0.046	0.016	20.930	0.014	0.014	0.000	0.000	0.000	0.000
457	A	469	SER	0	-0.035	-0.025	23.205	0.012	0.012	0.000	0.000	0.000	0.000
458	A	470	LYS	1	0.842	0.935	24.465	0.082	0.082	0.000	0.000	0.000	0.000
459	A	471	GLN	0	-0.085	-0.052	23.719	0.007	0.007	0.000	0.000	0.000	0.000
460	A	472	ILE	0	0.019	0.031	25.153	0.007	0.007	0.000	0.000	0.000	0.000
461	A	473	SER	0	-0.009	0.004	27.912	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	474	GLY	0	-0.017	-0.015	31.386	0.002	0.002	0.000	0.000	0.000	0.000
463	A	475	ARG	1	0.809	0.891	29.156	0.060	0.060	0.000	0.000	0.000	0.000
464	A	476	LYS	1	0.891	0.958	28.196	0.104	0.104	0.000	0.000	0.000	0.000
465	A	477	VAL	0	0.072	0.040	23.509	0.001	0.001	0.000	0.000	0.000	0.000
466	A	478	VAL	0	-0.082	-0.052	25.154	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	479	LEU	0	0.000	0.010	18.124	0.000	0.000	0.000	0.000	0.000	0.000
468	A	480	ARG	1	0.740	0.840	20.489	0.156	0.156	0.000	0.000	0.000	0.000
469	A	481	ASP	-1	-0.884	-0.938	18.354	-0.262	-0.262	0.000	0.000	0.000	0.000
470	A	482	VAL	0	-0.031	-0.018	13.524	0.020	0.020	0.000	0.000	0.000	0.000
471	A	483	SER	0	0.005	0.002	16.972	0.014	0.014	0.000	0.000	0.000	0.000
472	A	484	GLN	0	0.091	0.039	19.588	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	485	GLU	-1	-0.840	-0.859	21.470	-0.117	-0.117	0.000	0.000	0.000	0.000
474	A	486	PHE	0	-0.044	-0.028	18.830	0.006	0.006	0.000	0.000	0.000	0.000
475	A	487	GLY	0	0.028	0.014	19.517	0.003	0.003	0.000	0.000	0.000	0.000
476	A	488	THR	0	-0.057	-0.063	18.973	-0.017	-0.017	0.000	0.000	0.000	0.000
477	A	489	ALA	0	-0.038	-0.010	17.096	0.012	0.012	0.000	0.000	0.000	0.000
478	A	490	GLN	0	-0.019	-0.019	17.122	0.009	0.009	0.000	0.000	0.000	0.000
479	A	491	ILE	0	-0.014	-0.009	13.946	-0.017	-0.017	0.000	0.000	0.000	0.000
480	A	492	THR	0	-0.029	-0.007	15.925	0.044	0.044	0.000	0.000	0.000	0.000
481	A	493	THR	0	-0.032	-0.021	12.931	-0.020	-0.020	0.000	0.000	0.000	0.000
482	A	494	LEU	0	0.030	0.032	16.037	0.036	0.036	0.000	0.000	0.000	0.000
483	A	495	ILE	0	-0.005	0.006	11.747	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	496	ARG	1	0.941	0.949	12.976	-0.421	-0.421	0.000	0.000	0.000	0.000
485	A	497	GLY	0	-0.026	-0.027	16.770	0.036	0.036	0.000	0.000	0.000	0.000
486	A	498	ASP	-1	-0.863	-0.909	19.373	0.176	0.176	0.000	0.000	0.000	0.000
487	A	499	VAL	0	-0.085	-0.041	14.991	0.012	0.012	0.000	0.000	0.000	0.000
488	A	500	VAL	0	0.001	0.011	16.436	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	501	VAL	0	-0.025	-0.023	10.605	0.069	0.069	0.000	0.000	0.000	0.000
490	A	502	GLY	0	0.016	0.005	13.825	-0.076	-0.076	0.000	0.000	0.000	0.000
491	A	503	ALA	0	-0.025	-0.004	11.643	0.112	0.112	0.000	0.000	0.000	0.000
492	A	504	ALA	0	0.014	-0.013	13.576	-0.066	-0.066	0.000	0.000	0.000	0.000
493	A	505	ASP	-1	-0.673	-0.802	13.942	-0.063	-0.063	0.000	0.000	0.000	0.000
494	A	506	PRO	0	-0.073	-0.037	11.652	0.008	0.008	0.000	0.000	0.000	0.000
495	A	507	ARG	1	0.693	0.823	13.181	0.173	0.173	0.000	0.000	0.000	0.000
496	A	508	GLY	0	0.012	0.000	17.508	0.002	0.002	0.000	0.000	0.000	0.000
497	A	509	ASP	-1	-0.838	-0.879	18.671	-0.044	-0.044	0.000	0.000	0.000	0.000
498	A	510	GLY	0	0.002	0.006	19.247	0.016	0.016	0.000	0.000	0.000	0.000
499	A	511	ILE	0	-0.013	-0.004	16.807	0.016	0.016	0.000	0.000	0.000	0.000
500	A	512	ALA	0	-0.018	0.012	15.317	-0.020	-0.020	0.000	0.000	0.000	0.000
501	A	513	ILE	0	-0.005	-0.014	17.062	0.037	0.037	0.000	0.000	0.000	0.000
502	A	514	PRO	0	0.008	0.017	17.418	-0.019	-0.019	0.000	0.000	0.000	0.000
503	A	515	TYR	0	-0.010	-0.012	19.480	-0.022	-0.022	0.000	0.000	0.000	0.000
504	A	516	SER	0	0.026	0.026	22.017	-0.005	-0.005	0.000	0.000	0.000	0.000

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