FMO DATABASE

FMODB ID: 1NR5Z

Calculation Name: 2FRX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FRX

Chain ID: A

ChEMBL ID:

UniProt ID: P76273

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	459
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8540073.488055
FMO2-HF: Nuclear repulsion	8361633.403744
FMO2-HF: Total energy	-178440.084311
FMO2-MP2: Total energy	-178963.197844

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:7:TYR)

Summations of interaction energy for fragment #1(A:7:TYR)

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.
-29.25	-18.579	15.043	-9.065	-16.651	-0.019

Interaction energy analysis for fragmet #1(A:7:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.001

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	9	PRO	0	0.014	0.018	2.474	-4.247	0.802	1.335	-2.046	-4.338	0.013
4	A	10	ASP	-1	-0.875	-0.935	4.091	-2.910	-2.530	0.012	-0.065	-0.327	0.000
5	A	11	ALA	0	-0.007	-0.012	6.700	0.128	0.128	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.031	0.027	6.885	-0.078	-0.078	0.000	0.000	0.000	0.000
7	A	13	LEU	0	0.030	0.007	6.483	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	14	THR	0	-0.050	-0.041	10.259	0.063	0.063	0.000	0.000	0.000	0.000
9	A	15	GLN	0	-0.048	-0.015	12.161	0.013	0.013	0.000	0.000	0.000	0.000
10	A	16	MET	0	0.013	0.010	10.894	0.011	0.011	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.734	0.852	13.681	0.401	0.401	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.932	-0.967	15.422	-0.279	-0.279	0.000	0.000	0.000	0.000
13	A	19	ALA	0	-0.008	0.005	16.836	0.034	0.034	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.044	-0.012	14.349	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	21	PRO	0	-0.003	0.011	18.300	0.030	0.030	0.000	0.000	0.000	0.000
16	A	22	SER	0	0.017	-0.011	20.874	0.028	0.028	0.000	0.000	0.000	0.000
17	A	23	THR	0	-0.017	-0.031	18.288	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.012	0.041	17.736	0.033	0.033	0.000	0.000	0.000	0.000
19	A	25	SER	0	0.001	-0.019	17.375	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.091	0.033	11.169	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.789	-0.883	12.985	-0.377	-0.377	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.815	-0.883	12.737	-0.240	-0.240	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.007	-0.024	10.044	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	30	LEU	0	0.026	0.032	7.911	-0.185	-0.185	0.000	0.000	0.000	0.000
25	A	31	ALA	0	0.002	-0.009	8.142	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	32	ALA	0	-0.046	-0.015	10.493	0.104	0.104	0.000	0.000	0.000	0.000
27	A	33	CYS	0	-0.021	-0.015	6.066	0.022	0.022	0.000	0.000	0.000	0.000
28	A	34	GLN	0	-0.010	0.001	4.267	-0.457	-0.372	-0.001	-0.009	-0.075	0.000
29	A	35	ARG	1	0.801	0.900	6.226	0.806	0.806	0.000	0.000	0.000	0.000
30	A	36	PRO	0	0.042	0.015	9.582	-0.178	-0.178	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.006	0.022	11.144	0.015	0.015	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.787	0.892	13.530	0.323	0.323	0.000	0.000	0.000	0.000
33	A	39	ARG	1	0.928	0.952	17.214	0.061	0.061	0.000	0.000	0.000	0.000
34	A	40	SER	0	0.000	-0.014	19.391	0.009	0.009	0.000	0.000	0.000	0.000
35	A	41	ILE	0	-0.043	-0.017	21.589	0.001	0.001	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.892	0.926	25.028	0.138	0.138	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.029	0.020	27.766	0.006	0.006	0.000	0.000	0.000	0.000
38	A	44	ASN	0	-0.049	-0.038	31.510	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	45	THR	0	0.067	0.014	33.634	0.005	0.005	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.051	0.002	36.158	0.004	0.004	0.000	0.000	0.000	0.000
41	A	47	LYS	1	0.787	0.921	36.616	0.061	0.061	0.000	0.000	0.000	0.000
42	A	48	ILE	0	0.004	0.011	36.200	0.005	0.005	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.003	-0.026	37.353	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	50	VAL	0	0.037	0.001	33.733	0.002	0.002	0.000	0.000	0.000	0.000
45	A	51	ALA	0	0.018	0.013	36.016	0.001	0.001	0.000	0.000	0.000	0.000
46	A	52	ASP	-1	-0.805	-0.870	38.818	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	53	PHE	0	0.009	0.002	30.936	0.003	0.003	0.000	0.000	0.000	0.000
48	A	54	LEU	0	0.007	0.011	32.568	0.002	0.002	0.000	0.000	0.000	0.000
49	A	55	GLN	0	-0.062	-0.026	35.729	0.004	0.004	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.023	-0.007	36.974	0.005	0.005	0.000	0.000	0.000	0.000
51	A	57	THR	0	-0.040	-0.043	32.754	0.003	0.003	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.003	0.014	34.240	0.002	0.002	0.000	0.000	0.000	0.000
53	A	59	PRO	0	-0.032	-0.022	35.692	0.003	0.003	0.000	0.000	0.000	0.000
54	A	60	TYR	0	-0.094	-0.064	31.944	0.007	0.007	0.000	0.000	0.000	0.000
55	A	61	GLY	0	-0.023	-0.003	31.754	0.002	0.002	0.000	0.000	0.000	0.000
56	A	62	TRP	0	-0.041	-0.025	28.265	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	63	THR	0	-0.001	-0.005	26.575	0.000	0.000	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.005	0.002	26.386	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.013	-0.004	24.514	0.002	0.002	0.000	0.000	0.000	0.000
60	A	66	PRO	0	0.029	0.020	25.898	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	67	ILE	0	0.005	-0.002	23.208	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	68	PRO	0	-0.042	-0.027	24.413	0.007	0.007	0.000	0.000	0.000	0.000
63	A	69	TRP	0	-0.034	-0.017	20.786	0.010	0.010	0.000	0.000	0.000	0.000
64	A	70	CYS	0	-0.036	-0.018	27.172	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.768	-0.839	28.943	-0.127	-0.127	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.879	-0.936	30.589	-0.120	-0.120	0.000	0.000	0.000	0.000
67	A	73	GLY	0	-0.008	-0.017	27.197	0.002	0.002	0.000	0.000	0.000	0.000
68	A	74	PHE	0	-0.008	-0.005	26.306	0.004	0.004	0.000	0.000	0.000	0.000
69	A	75	TRP	0	0.033	0.011	19.283	0.013	0.013	0.000	0.000	0.000	0.000
70	A	85	PRO	0	0.028	-0.017	24.583	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	86	LEU	0	0.039	0.018	22.235	0.001	0.001	0.000	0.000	0.000	0.000
72	A	87	GLY	0	0.042	0.025	25.282	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.068	-0.033	26.806	0.001	0.001	0.000	0.000	0.000	0.000
74	A	89	THR	0	-0.005	0.006	29.772	0.009	0.009	0.000	0.000	0.000	0.000
75	A	90	ALA	0	0.052	0.019	31.684	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.688	-0.796	32.737	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	92	HIS	0	-0.086	-0.031	26.535	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	93	LEU	0	-0.016	-0.016	31.177	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	94	SER	0	0.011	0.005	33.419	0.002	0.002	0.000	0.000	0.000	0.000
80	A	95	GLY	0	0.010	0.012	33.254	0.000	0.000	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.004	0.012	33.970	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	97	PHE	0	-0.012	-0.006	26.538	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	98	TYR	0	-0.006	-0.006	23.529	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	99	ILE	0	-0.019	-0.005	21.110	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	100	GLN	0	-0.006	0.002	21.048	0.012	0.012	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.819	-0.871	15.608	-0.441	-0.441	0.000	0.000	0.000	0.000
87	A	102	ALA	0	0.069	0.035	18.832	0.019	0.019	0.000	0.000	0.000	0.000
88	A	103	SER	0	0.005	-0.001	17.181	0.051	0.051	0.000	0.000	0.000	0.000
89	A	104	SER	0	0.012	0.002	18.684	0.022	0.022	0.000	0.000	0.000	0.000
90	A	105	MET	0	-0.111	-0.041	20.969	0.032	0.032	0.000	0.000	0.000	0.000
91	A	106	LEU	0	-0.005	0.023	22.157	0.023	0.023	0.000	0.000	0.000	0.000
92	A	107	PRO	0	0.039	0.008	22.700	0.021	0.021	0.000	0.000	0.000	0.000
93	A	108	VAL	0	-0.017	-0.012	25.638	0.019	0.019	0.000	0.000	0.000	0.000
94	A	109	ALA	0	0.023	0.013	27.718	0.015	0.015	0.000	0.000	0.000	0.000
95	A	110	ALA	0	0.010	-0.001	28.125	0.013	0.013	0.000	0.000	0.000	0.000
96	A	111	LEU	0	-0.047	-0.021	29.943	0.011	0.011	0.000	0.000	0.000	0.000
97	A	112	PHE	0	-0.037	-0.018	31.842	0.011	0.011	0.000	0.000	0.000	0.000
98	A	113	ALA	0	0.032	0.031	32.443	0.007	0.007	0.000	0.000	0.000	0.000
99	A	114	ASP	-1	-0.847	-0.911	34.435	-0.122	-0.122	0.000	0.000	0.000	0.000
100	A	115	GLY	0	-0.006	0.007	37.746	0.006	0.006	0.000	0.000	0.000	0.000
101	A	116	ASN	0	-0.092	-0.045	35.768	0.011	0.011	0.000	0.000	0.000	0.000
102	A	117	ALA	0	0.029	0.005	37.946	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	118	PRO	0	-0.035	-0.001	36.319	0.005	0.005	0.000	0.000	0.000	0.000
104	A	119	GLN	0	-0.004	-0.025	39.621	0.004	0.004	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.751	0.862	39.019	0.077	0.077	0.000	0.000	0.000	0.000
106	A	121	VAL	0	0.067	0.041	33.278	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	122	MET	0	-0.052	-0.016	31.425	0.008	0.008	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.784	-0.888	27.440	-0.185	-0.185	0.000	0.000	0.000	0.000
109	A	124	VAL	0	0.014	-0.009	26.626	0.008	0.008	0.000	0.000	0.000	0.000
110	A	125	ALA	0	0.009	0.003	22.637	0.009	0.009	0.000	0.000	0.000	0.000
111	A	126	ALA	0	0.034	0.037	23.985	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	127	ALA	0	-0.043	-0.007	24.305	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	128	PRO	0	-0.003	-0.002	21.339	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	129	GLY	0	0.073	0.002	24.304	0.018	0.018	0.000	0.000	0.000	0.000
115	A	130	SER	0	-0.039	-0.013	22.990	0.002	0.002	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.936	0.971	21.772	0.294	0.294	0.000	0.000	0.000	0.000
117	A	132	THR	0	0.027	-0.015	26.574	0.012	0.012	0.000	0.000	0.000	0.000
118	A	133	THR	0	-0.055	-0.027	28.363	0.010	0.010	0.000	0.000	0.000	0.000
119	A	134	GLN	0	0.052	0.032	26.760	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	135	ILE	0	-0.002	-0.008	29.358	0.007	0.007	0.000	0.000	0.000	0.000
121	A	136	SER	0	-0.031	-0.037	32.322	0.009	0.009	0.000	0.000	0.000	0.000
122	A	137	ALA	0	0.028	0.004	33.183	0.007	0.007	0.000	0.000	0.000	0.000
123	A	138	ARG	1	0.795	0.874	32.146	0.134	0.134	0.000	0.000	0.000	0.000
124	A	139	MET	0	-0.077	-0.028	35.797	0.002	0.002	0.000	0.000	0.000	0.000
125	A	140	ASN	0	-0.026	-0.012	38.047	0.009	0.009	0.000	0.000	0.000	0.000
126	A	141	ASN	0	0.055	0.032	38.565	0.003	0.003	0.000	0.000	0.000	0.000
127	A	142	GLH	0	-0.021	-0.036	39.962	0.005	0.005	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.020	0.022	40.611	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	144	ALA	0	-0.071	-0.045	40.123	0.004	0.004	0.000	0.000	0.000	0.000
130	A	145	ILE	0	0.038	0.026	33.483	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	146	LEU	0	-0.043	-0.016	32.875	0.006	0.006	0.000	0.000	0.000	0.000
132	A	147	ALA	0	0.028	0.008	30.689	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	148	ASN	0	-0.004	-0.008	27.637	0.022	0.022	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.797	-0.886	23.656	-0.188	-0.188	0.000	0.000	0.000	0.000
135	A	150	PHE	0	0.016	0.022	23.276	0.017	0.017	0.000	0.000	0.000	0.000
136	A	151	SER	0	0.043	0.030	22.999	0.016	0.016	0.000	0.000	0.000	0.000
137	A	152	ALA	0	0.059	0.007	25.110	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	153	SER	0	-0.079	-0.043	23.669	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.882	0.900	20.536	0.200	0.200	0.000	0.000	0.000	0.000
140	A	155	VAL	0	0.046	0.029	25.288	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	156	LYS	1	0.906	0.950	27.593	0.055	0.055	0.000	0.000	0.000	0.000
142	A	157	VAL	0	0.005	0.014	24.352	0.004	0.004	0.000	0.000	0.000	0.000
143	A	158	LEU	0	0.032	0.033	27.630	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	159	HIS	0	-0.035	-0.021	28.750	0.001	0.001	0.000	0.000	0.000	0.000
145	A	160	ALA	0	0.021	0.011	29.887	0.002	0.002	0.000	0.000	0.000	0.000
146	A	161	ASN	0	-0.027	-0.022	26.425	0.001	0.001	0.000	0.000	0.000	0.000
147	A	162	ILE	0	0.040	0.018	30.163	0.001	0.001	0.000	0.000	0.000	0.000
148	A	163	SER	0	-0.019	-0.010	33.063	0.004	0.004	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.848	0.923	28.431	0.094	0.094	0.000	0.000	0.000	0.000
150	A	165	CYS	0	-0.050	-0.031	31.349	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	166	GLY	0	0.009	0.022	34.142	0.000	0.000	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.038	-0.009	33.291	0.000	0.000	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.046	-0.037	37.354	0.005	0.005	0.000	0.000	0.000	0.000
154	A	169	ASN	0	0.010	0.009	37.467	0.000	0.000	0.000	0.000	0.000	0.000
155	A	170	VAL	0	0.023	0.006	33.590	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	171	ALA	0	-0.033	-0.008	36.510	0.007	0.007	0.000	0.000	0.000	0.000
157	A	172	LEU	0	0.010	0.010	32.237	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	173	THR	0	-0.004	-0.028	31.900	0.008	0.008	0.000	0.000	0.000	0.000
159	A	174	HIS	0	0.017	0.014	28.693	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	175	PHE	0	-0.022	-0.016	30.162	0.011	0.011	0.000	0.000	0.000	0.000
161	A	176	ASP	-1	-0.789	-0.885	26.770	-0.102	-0.102	0.000	0.000	0.000	0.000
162	A	177	GLY	0	0.032	0.024	26.788	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.811	0.855	25.380	0.107	0.107	0.000	0.000	0.000	0.000
164	A	179	VAL	0	-0.021	0.011	29.526	0.006	0.006	0.000	0.000	0.000	0.000
165	A	180	PHE	0	-0.012	-0.009	30.254	0.007	0.007	0.000	0.000	0.000	0.000
166	A	181	GLY	0	0.047	0.029	33.510	0.005	0.005	0.000	0.000	0.000	0.000
167	A	182	ALA	0	-0.024	-0.015	35.261	0.004	0.004	0.000	0.000	0.000	0.000
168	A	183	ALA	0	-0.053	-0.016	37.048	0.005	0.005	0.000	0.000	0.000	0.000
169	A	184	VAL	0	-0.085	-0.059	36.770	0.006	0.006	0.000	0.000	0.000	0.000
170	A	185	PRO	0	0.023	0.013	38.481	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.815	-0.924	39.505	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	187	MET	0	-0.037	0.007	39.677	0.005	0.005	0.000	0.000	0.000	0.000
173	A	188	PHE	0	-0.016	-0.011	36.518	0.003	0.003	0.000	0.000	0.000	0.000
174	A	189	ASP	-1	-0.810	-0.900	38.347	-0.092	-0.092	0.000	0.000	0.000	0.000
175	A	190	ALA	0	0.034	0.022	34.609	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	191	ILE	0	-0.043	-0.018	30.179	0.004	0.004	0.000	0.000	0.000	0.000
177	A	192	LEU	0	0.026	0.021	25.418	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	193	LEU	0	-0.046	-0.025	24.684	0.006	0.006	0.000	0.000	0.000	0.000
179	A	194	ASP	-1	-0.785	-0.864	20.762	-0.378	-0.378	0.000	0.000	0.000	0.000
180	A	195	ALA	0	-0.008	-0.002	20.599	0.015	0.015	0.000	0.000	0.000	0.000
181	A	196	PRO	0	-0.019	-0.023	17.630	-0.044	-0.044	0.000	0.000	0.000	0.000
182	A	197	CYS	0	-0.024	0.020	15.204	0.002	0.002	0.000	0.000	0.000	0.000
183	A	198	SER	0	-0.037	-0.046	10.212	-0.071	-0.071	0.000	0.000	0.000	0.000
184	A	199	GLY	0	0.007	0.010	9.593	-0.186	-0.186	0.000	0.000	0.000	0.000
185	A	200	GLU	-1	-0.713	-0.834	8.619	-1.130	-1.130	0.000	0.000	0.000	0.000
186	A	201	GLY	0	-0.016	-0.001	8.897	-0.346	-0.346	0.000	0.000	0.000	0.000
187	A	202	VAL	0	-0.020	-0.023	10.003	0.143	0.143	0.000	0.000	0.000	0.000
188	A	203	VAL	0	0.028	0.012	4.886	0.243	0.243	0.000	0.000	0.000	0.000
189	A	204	ARG	1	0.767	0.880	6.183	0.731	0.731	0.000	0.000	0.000	0.000
190	A	205	LYS	1	0.744	0.850	8.825	0.860	0.860	0.000	0.000	0.000	0.000
191	A	206	ASP	-1	-0.853	-0.938	6.984	-1.031	-1.031	0.000	0.000	0.000	0.000
192	A	207	PRO	0	-0.002	-0.007	3.662	-0.930	-0.456	0.005	-0.196	-0.282	0.000
193	A	208	ASP	-1	-0.767	-0.874	1.887	-9.664	-10.300	10.329	-4.525	-5.168	-0.049
194	A	209	ALA	0	-0.030	0.006	3.645	0.262	0.470	0.000	0.006	-0.214	0.000
195	A	210	LEU	0	-0.012	0.005	2.709	-0.139	0.716	0.202	-0.215	-0.843	-0.001
196	A	211	LYS	1	0.766	0.862	2.414	-10.915	-7.044	3.156	-1.938	-5.090	0.019
197	A	212	ASN	0	-0.063	-0.033	3.648	0.976	1.361	0.005	-0.077	-0.314	-0.001
198	A	213	TRP	0	-0.030	-0.018	5.131	0.121	0.121	0.000	0.000	0.000	0.000
199	A	214	SER	0	-0.009	-0.041	6.394	0.381	0.381	0.000	0.000	0.000	0.000
200	A	215	PRO	0	0.000	0.000	9.184	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	216	GLU	-1	-0.851	-0.891	12.500	0.018	0.018	0.000	0.000	0.000	0.000
202	A	217	SER	0	0.014	0.009	11.136	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	218	ASN	0	0.044	-0.003	10.855	0.003	0.003	0.000	0.000	0.000	0.000
204	A	219	GLN	0	0.013	0.008	13.719	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	220	GLU	-1	-0.961	-0.968	16.139	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	221	ILE	0	-0.018	0.010	12.996	0.000	0.000	0.000	0.000	0.000	0.000
207	A	222	ALA	0	0.044	0.018	17.136	0.005	0.005	0.000	0.000	0.000	0.000
208	A	223	ALA	0	-0.067	-0.033	19.246	0.013	0.013	0.000	0.000	0.000	0.000
209	A	224	THR	0	-0.014	-0.019	20.136	0.016	0.016	0.000	0.000	0.000	0.000
210	A	225	GLN	0	-0.036	-0.050	17.166	0.021	0.021	0.000	0.000	0.000	0.000
211	A	226	ARG	1	0.930	0.986	21.050	0.186	0.186	0.000	0.000	0.000	0.000
212	A	227	GLU	-1	-0.818	-0.881	25.125	-0.103	-0.103	0.000	0.000	0.000	0.000
213	A	228	LEU	0	-0.049	-0.026	22.809	0.009	0.009	0.000	0.000	0.000	0.000
214	A	229	ILE	0	0.016	0.006	26.302	0.009	0.009	0.000	0.000	0.000	0.000
215	A	230	ASP	-1	-0.771	-0.866	28.006	-0.096	-0.096	0.000	0.000	0.000	0.000
216	A	231	SER	0	-0.055	-0.040	30.113	0.008	0.008	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.009	-0.010	29.655	0.008	0.008	0.000	0.000	0.000	0.000
218	A	233	PHE	0	0.036	0.018	31.642	0.006	0.006	0.000	0.000	0.000	0.000
219	A	234	HIS	1	0.828	0.917	33.797	0.101	0.101	0.000	0.000	0.000	0.000
220	A	235	ALA	0	0.008	0.011	34.414	0.007	0.007	0.000	0.000	0.000	0.000
221	A	236	LEU	0	-0.028	0.002	34.575	0.004	0.004	0.000	0.000	0.000	0.000
222	A	237	ARG	1	0.881	0.938	36.898	0.087	0.087	0.000	0.000	0.000	0.000
223	A	238	PRO	0	0.035	0.010	40.025	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	239	GLY	0	0.002	0.002	41.572	0.003	0.003	0.000	0.000	0.000	0.000
225	A	240	GLY	0	-0.023	0.000	38.842	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	241	THR	0	0.003	-0.007	33.448	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.038	-0.021	29.211	0.002	0.002	0.000	0.000	0.000	0.000
228	A	243	VAL	0	0.003	0.003	26.730	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	244	TYR	0	-0.024	-0.027	20.859	0.015	0.015	0.000	0.000	0.000	0.000
230	A	245	SER	0	-0.021	-0.046	21.621	0.009	0.009	0.000	0.000	0.000	0.000
231	A	246	THR	0	0.015	-0.017	17.016	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	247	CYS	0	0.000	-0.002	14.119	0.008	0.008	0.000	0.000	0.000	0.000
233	A	248	THR	0	-0.026	-0.024	12.685	-0.258	-0.258	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.025	-0.007	11.387	0.066	0.066	0.000	0.000	0.000	0.000
235	A	250	ASN	0	-0.023	-0.013	12.934	0.137	0.137	0.000	0.000	0.000	0.000
236	A	251	GLN	0	0.039	0.005	15.623	0.021	0.021	0.000	0.000	0.000	0.000
237	A	252	GLU	-1	-0.889	-0.947	15.585	-0.354	-0.354	0.000	0.000	0.000	0.000
238	A	253	GLU	-1	-0.683	-0.805	14.020	-0.505	-0.505	0.000	0.000	0.000	0.000
239	A	254	ASN	0	-0.023	0.013	17.399	0.027	0.027	0.000	0.000	0.000	0.000
240	A	255	GLU	-1	-0.673	-0.828	21.027	-0.316	-0.316	0.000	0.000	0.000	0.000
241	A	256	ALA	0	-0.014	-0.003	21.836	0.026	0.026	0.000	0.000	0.000	0.000
242	A	257	VAL	0	-0.032	-0.007	21.546	0.026	0.026	0.000	0.000	0.000	0.000
243	A	258	CYS	0	-0.062	-0.032	24.375	0.019	0.019	0.000	0.000	0.000	0.000
244	A	259	LEU	0	-0.008	-0.008	26.269	0.018	0.018	0.000	0.000	0.000	0.000
245	A	260	TRP	0	0.079	0.049	26.951	0.012	0.012	0.000	0.000	0.000	0.000
246	A	261	LEU	0	-0.021	0.002	28.754	0.014	0.014	0.000	0.000	0.000	0.000
247	A	262	LYS	1	0.824	0.898	30.697	0.127	0.127	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.944	-0.983	29.530	-0.134	-0.134	0.000	0.000	0.000	0.000
249	A	264	THR	0	-0.078	-0.037	31.499	0.010	0.010	0.000	0.000	0.000	0.000
250	A	265	TYR	0	-0.084	-0.072	33.510	0.012	0.012	0.000	0.000	0.000	0.000
251	A	266	PRO	0	0.039	0.037	36.687	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	267	ASP	-1	-0.899	-0.962	37.950	-0.085	-0.085	0.000	0.000	0.000	0.000
253	A	268	ALA	0	-0.054	-0.030	38.847	0.003	0.003	0.000	0.000	0.000	0.000
254	A	269	VAL	0	0.022	0.031	33.059	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.824	-0.876	36.488	-0.104	-0.104	0.000	0.000	0.000	0.000
256	A	271	PHE	0	0.031	0.007	30.905	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.007	-0.007	33.174	0.009	0.009	0.000	0.000	0.000	0.000
258	A	273	PRO	0	0.018	0.009	31.626	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	274	LEU	0	0.004	0.010	27.409	0.007	0.007	0.000	0.000	0.000	0.000
260	A	275	GLY	0	0.032	0.024	29.568	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	276	ASP	-1	-0.925	-0.967	30.674	-0.132	-0.132	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.075	-0.025	27.558	0.005	0.005	0.000	0.000	0.000	0.000
263	A	278	PHE	0	0.032	0.005	24.334	0.001	0.001	0.000	0.000	0.000	0.000
264	A	279	PRO	0	-0.004	-0.011	30.127	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	280	GLY	0	0.041	0.023	27.654	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	281	ALA	0	-0.006	0.025	26.153	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	282	ASN	0	0.068	0.010	26.195	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.755	0.882	23.027	0.225	0.225	0.000	0.000	0.000	0.000
269	A	284	ALA	0	0.014	-0.008	21.794	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	285	LEU	0	-0.041	0.009	23.156	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	286	THR	0	-0.056	-0.038	23.989	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	287	GLU	-1	-0.904	-0.955	26.694	-0.157	-0.157	0.000	0.000	0.000	0.000
273	A	288	GLU	-1	-0.885	-0.929	27.287	-0.208	-0.208	0.000	0.000	0.000	0.000
274	A	289	GLY	0	-0.022	-0.018	29.658	0.010	0.010	0.000	0.000	0.000	0.000
275	A	290	PHE	0	-0.007	-0.015	25.459	0.002	0.002	0.000	0.000	0.000	0.000
276	A	291	LEU	0	0.011	0.004	23.434	0.003	0.003	0.000	0.000	0.000	0.000
277	A	292	HIS	1	0.755	0.842	17.308	0.421	0.421	0.000	0.000	0.000	0.000
278	A	293	VAL	0	0.019	0.003	17.664	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	294	PHE	0	0.114	0.047	13.608	-0.069	-0.069	0.000	0.000	0.000	0.000
280	A	295	PRO	0	0.000	-0.005	10.793	0.071	0.071	0.000	0.000	0.000	0.000
281	A	296	GLN	0	-0.015	-0.025	13.772	0.041	0.041	0.000	0.000	0.000	0.000
282	A	297	ILE	0	-0.082	-0.003	15.557	0.058	0.058	0.000	0.000	0.000	0.000
283	A	298	TYR	0	0.014	-0.028	18.469	0.036	0.036	0.000	0.000	0.000	0.000
284	A	299	ASP	-1	-0.819	-0.871	15.108	-0.326	-0.326	0.000	0.000	0.000	0.000
285	A	300	CYS	0	-0.027	0.003	15.792	0.053	0.053	0.000	0.000	0.000	0.000
286	A	301	GLU	-1	-0.737	-0.896	13.109	-0.541	-0.541	0.000	0.000	0.000	0.000
287	A	302	GLY	0	-0.023	-0.005	12.513	0.076	0.076	0.000	0.000	0.000	0.000
288	A	303	PHE	0	-0.023	-0.042	13.702	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	304	PHE	0	-0.007	0.014	16.960	0.024	0.024	0.000	0.000	0.000	0.000
290	A	305	VAL	0	0.001	-0.014	20.067	0.008	0.008	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.038	0.035	23.652	0.011	0.011	0.000	0.000	0.000	0.000
292	A	307	ARG	1	0.777	0.854	26.926	0.150	0.150	0.000	0.000	0.000	0.000
293	A	308	LEU	0	0.003	0.007	28.714	0.005	0.005	0.000	0.000	0.000	0.000
294	A	309	ARG	1	0.845	0.896	32.904	0.106	0.106	0.000	0.000	0.000	0.000
295	A	310	LYS	1	0.764	0.895	36.520	0.095	0.095	0.000	0.000	0.000	0.000
296	A	311	THR	0	-0.010	-0.003	38.612	0.003	0.003	0.000	0.000	0.000	0.000
297	A	312	GLN	0	-0.076	-0.038	41.374	0.008	0.008	0.000	0.000	0.000	0.000
298	A	313	ALA	0	0.013	0.006	41.572	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	314	ILE	0	-0.019	0.000	37.264	0.001	0.001	0.000	0.000	0.000	0.000
300	A	315	PRO	0	-0.017	-0.011	40.349	0.003	0.003	0.000	0.000	0.000	0.000
301	A	316	ALA	0	0.008	0.005	40.289	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	317	LEU	0	0.038	0.023	35.562	0.001	0.001	0.000	0.000	0.000	0.000
303	A	318	PRO	0	0.000	-0.024	39.421	0.002	0.002	0.000	0.000	0.000	0.000
304	A	319	ALA	0	-0.008	0.016	38.544	0.004	0.004	0.000	0.000	0.000	0.000
305	A	320	PRO	0	0.057	0.044	39.730	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	321	LYS	1	0.910	0.932	39.762	0.039	0.039	0.000	0.000	0.000	0.000
307	A	322	TYR	0	0.006	0.010	34.534	0.005	0.005	0.000	0.000	0.000	0.000
308	A	323	LYS	1	0.947	0.954	40.450	0.039	0.039	0.000	0.000	0.000	0.000
309	A	324	VAL	0	0.057	0.049	40.650	0.003	0.003	0.000	0.000	0.000	0.000
310	A	325	GLY	0	-0.019	0.004	43.206	0.001	0.001	0.000	0.000	0.000	0.000
311	A	326	ASN	0	0.009	-0.005	46.300	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	327	PHE	0	0.049	0.032	43.190	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	328	PRO	0	-0.057	-0.019	44.252	0.002	0.002	0.000	0.000	0.000	0.000
314	A	329	PHE	0	0.005	-0.013	43.114	0.001	0.001	0.000	0.000	0.000	0.000
315	A	330	SER	0	0.012	0.012	48.922	0.000	0.000	0.000	0.000	0.000	0.000
316	A	331	PRO	0	-0.001	0.012	51.771	0.000	0.000	0.000	0.000	0.000	0.000
317	A	332	VAL	0	-0.011	-0.006	52.919	0.002	0.002	0.000	0.000	0.000	0.000
318	A	333	LYS	1	0.954	0.967	55.352	0.023	0.023	0.000	0.000	0.000	0.000
319	A	334	ASP	-1	-0.865	-0.943	58.984	-0.028	-0.028	0.000	0.000	0.000	0.000
320	A	335	ARG	1	0.948	0.981	60.355	0.018	0.018	0.000	0.000	0.000	0.000
321	A	336	GLU	-1	-0.864	-0.943	56.772	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	337	ALA	0	0.043	0.006	56.005	0.000	0.000	0.000	0.000	0.000	0.000
323	A	338	GLY	0	0.033	0.027	56.812	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	339	GLN	0	-0.050	-0.035	59.269	0.000	0.000	0.000	0.000	0.000	0.000
325	A	340	ILE	0	-0.004	0.000	53.489	0.000	0.000	0.000	0.000	0.000	0.000
326	A	341	ARG	1	0.883	0.942	51.832	0.036	0.036	0.000	0.000	0.000	0.000
327	A	342	GLN	0	-0.020	-0.001	55.562	0.000	0.000	0.000	0.000	0.000	0.000
328	A	343	ALA	0	0.014	0.002	56.596	0.000	0.000	0.000	0.000	0.000	0.000
329	A	344	ALA	0	-0.010	-0.009	51.650	0.001	0.001	0.000	0.000	0.000	0.000
330	A	345	THR	0	0.012	0.007	52.974	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	346	GLY	0	-0.036	-0.010	54.668	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	VAL	0	-0.081	-0.040	51.031	0.002	0.002	0.000	0.000	0.000	0.000
333	A	348	GLY	0	0.019	0.010	51.358	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	LEU	0	-0.049	-0.011	47.154	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	350	ASN	0	-0.031	-0.037	48.797	0.002	0.002	0.000	0.000	0.000	0.000
336	A	351	TRP	0	0.037	-0.003	47.577	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	352	ASP	-1	-0.750	-0.821	46.224	-0.052	-0.052	0.000	0.000	0.000	0.000
338	A	353	GLU	-1	-0.926	-0.971	48.853	-0.044	-0.044	0.000	0.000	0.000	0.000
339	A	354	ASN	0	-0.046	-0.012	43.284	0.000	0.000	0.000	0.000	0.000	0.000
340	A	355	LEU	0	-0.026	0.000	43.604	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	356	ARG	1	0.973	0.973	47.590	0.041	0.041	0.000	0.000	0.000	0.000
342	A	357	LEU	0	-0.011	0.007	48.839	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	358	TRP	0	-0.014	-0.022	48.085	0.002	0.002	0.000	0.000	0.000	0.000
344	A	359	GLN	0	-0.050	-0.019	50.094	0.001	0.001	0.000	0.000	0.000	0.000
345	A	360	ARG	1	0.838	0.914	42.790	0.032	0.032	0.000	0.000	0.000	0.000
346	A	361	ASP	-1	-0.800	-0.894	50.085	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	362	LYS	1	0.838	0.913	51.296	0.018	0.018	0.000	0.000	0.000	0.000
348	A	363	GLU	-1	-0.797	-0.857	45.136	-0.030	-0.030	0.000	0.000	0.000	0.000
349	A	364	LEU	0	-0.017	-0.005	49.113	0.000	0.000	0.000	0.000	0.000	0.000
350	A	365	TRP	0	-0.027	-0.034	40.884	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	366	LEU	0	0.007	0.015	45.517	0.002	0.002	0.000	0.000	0.000	0.000
352	A	367	PHE	0	0.004	-0.005	44.029	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	368	PRO	0	0.069	0.046	41.018	0.002	0.002	0.000	0.000	0.000	0.000
354	A	369	VAL	0	0.064	0.020	44.321	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	370	GLY	0	0.017	0.015	43.700	0.000	0.000	0.000	0.000	0.000	0.000
356	A	371	ILE	0	-0.013	-0.020	38.791	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	372	GLU	-1	-0.815	-0.916	42.858	-0.048	-0.048	0.000	0.000	0.000	0.000
358	A	373	ALA	0	-0.056	-0.023	44.762	0.002	0.002	0.000	0.000	0.000	0.000
359	A	374	LEU	0	0.007	0.000	38.823	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	375	ILE	0	-0.009	0.007	42.470	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	GLY	0	-0.017	-0.007	44.288	0.001	0.001	0.000	0.000	0.000	0.000
362	A	377	LYS	1	0.798	0.899	41.580	0.062	0.062	0.000	0.000	0.000	0.000
363	A	378	VAL	0	0.031	0.018	36.918	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	379	ARG	1	0.880	0.930	37.490	0.041	0.041	0.000	0.000	0.000	0.000
365	A	380	PHE	0	0.015	0.006	36.967	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	381	SER	0	-0.077	-0.024	34.700	0.004	0.004	0.000	0.000	0.000	0.000
367	A	382	ARG	1	0.783	0.833	36.442	0.060	0.060	0.000	0.000	0.000	0.000
368	A	383	LEU	0	-0.016	-0.001	38.070	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	384	GLY	0	0.030	0.039	39.901	0.004	0.004	0.000	0.000	0.000	0.000
370	A	385	ILE	0	-0.005	0.007	39.572	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	386	LYS	1	0.798	0.897	41.846	0.030	0.030	0.000	0.000	0.000	0.000
372	A	387	LEU	0	0.024	0.017	44.213	0.001	0.001	0.000	0.000	0.000	0.000
373	A	388	ALA	0	0.000	-0.019	46.936	0.002	0.002	0.000	0.000	0.000	0.000
374	A	389	GLU	-1	-0.793	-0.867	47.779	-0.020	-0.020	0.000	0.000	0.000	0.000
375	A	390	THR	0	0.000	-0.002	50.315	0.002	0.002	0.000	0.000	0.000	0.000
376	A	391	HIS	0	0.016	-0.005	53.916	0.000	0.000	0.000	0.000	0.000	0.000
377	A	392	ASN	0	-0.043	-0.022	56.083	0.001	0.001	0.000	0.000	0.000	0.000
378	A	393	LYS	1	0.957	0.979	59.909	0.010	0.010	0.000	0.000	0.000	0.000
379	A	394	GLY	0	0.025	0.025	57.710	0.000	0.000	0.000	0.000	0.000	0.000
380	A	395	TYR	0	0.017	0.001	52.799	0.000	0.000	0.000	0.000	0.000	0.000
381	A	396	ARG	1	0.802	0.885	49.555	0.016	0.016	0.000	0.000	0.000	0.000
382	A	397	TRP	0	0.076	0.029	48.532	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	398	GLN	0	-0.041	-0.020	43.399	0.001	0.001	0.000	0.000	0.000	0.000
384	A	399	HIS	0	0.056	0.021	38.277	0.001	0.001	0.000	0.000	0.000	0.000
385	A	400	GLU	-1	-0.721	-0.828	38.747	-0.052	-0.052	0.000	0.000	0.000	0.000
386	A	401	ALA	0	0.022	0.013	40.498	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	402	VAL	0	-0.026	-0.009	43.586	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	403	ILE	0	-0.032	-0.018	37.327	0.000	0.000	0.000	0.000	0.000	0.000
389	A	404	ALA	0	0.022	0.007	40.142	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	405	LEU	0	-0.045	-0.015	41.347	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	406	ALA	0	-0.017	0.001	44.802	0.002	0.002	0.000	0.000	0.000	0.000
392	A	407	SER	0	0.013	-0.008	45.706	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	408	PRO	0	-0.028	-0.015	44.658	0.003	0.003	0.000	0.000	0.000	0.000
394	A	409	ASP	-1	-0.858	-0.906	47.678	-0.036	-0.036	0.000	0.000	0.000	0.000
395	A	410	ASN	0	-0.025	-0.014	50.056	0.002	0.002	0.000	0.000	0.000	0.000
396	A	411	MET	0	-0.016	-0.012	52.793	0.001	0.001	0.000	0.000	0.000	0.000
397	A	412	ASN	0	-0.090	-0.057	54.505	0.001	0.001	0.000	0.000	0.000	0.000
398	A	413	ALA	0	0.013	0.030	49.373	0.000	0.000	0.000	0.000	0.000	0.000
399	A	414	PHE	0	-0.031	-0.033	49.735	0.002	0.002	0.000	0.000	0.000	0.000
400	A	415	GLU	-1	-0.781	-0.858	44.944	-0.028	-0.028	0.000	0.000	0.000	0.000
401	A	416	LEU	0	-0.057	-0.019	44.018	0.002	0.002	0.000	0.000	0.000	0.000
402	A	417	THR	0	-0.003	-0.044	45.702	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	418	PRO	0	0.042	0.001	41.238	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	GLN	0	-0.021	0.001	41.529	0.002	0.002	0.000	0.000	0.000	0.000
405	A	420	GLU	-1	-0.806	-0.887	43.415	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	421	ALA	0	0.011	0.011	40.760	0.000	0.000	0.000	0.000	0.000	0.000
407	A	422	GLU	-1	-0.821	-0.900	37.996	0.002	0.002	0.000	0.000	0.000	0.000
408	A	423	GLU	-1	-0.830	-0.911	39.674	0.005	0.005	0.000	0.000	0.000	0.000
409	A	424	TRP	0	0.006	-0.002	40.766	0.002	0.002	0.000	0.000	0.000	0.000
410	A	425	TYR	0	0.022	-0.008	36.477	0.000	0.000	0.000	0.000	0.000	0.000
411	A	426	ARG	1	0.716	0.847	35.624	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	427	GLY	0	-0.027	-0.014	38.930	0.003	0.003	0.000	0.000	0.000	0.000
413	A	428	ARG	1	0.810	0.891	41.333	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	429	ASP	-1	-0.775	-0.872	44.755	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	430	VAL	0	0.015	0.011	46.092	0.001	0.001	0.000	0.000	0.000	0.000
416	A	431	TYR	0	-0.023	-0.018	48.989	0.000	0.000	0.000	0.000	0.000	0.000
417	A	432	PRO	0	0.033	0.043	51.572	0.001	0.001	0.000	0.000	0.000	0.000
418	A	433	GLN	0	0.002	-0.024	52.828	0.001	0.001	0.000	0.000	0.000	0.000
419	A	434	ALA	0	-0.020	-0.005	54.856	0.000	0.000	0.000	0.000	0.000	0.000
420	A	435	ALA	0	-0.056	-0.019	56.128	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	436	PRO	0	0.022	0.024	53.684	0.000	0.000	0.000	0.000	0.000	0.000
422	A	437	VAL	0	0.009	-0.009	57.029	0.001	0.001	0.000	0.000	0.000	0.000
423	A	438	ALA	0	0.011	0.020	56.274	0.000	0.000	0.000	0.000	0.000	0.000
424	A	439	ASP	-1	-0.843	-0.928	56.796	-0.010	-0.010	0.000	0.000	0.000	0.000
425	A	440	ASP	-1	-0.838	-0.900	52.486	-0.015	-0.015	0.000	0.000	0.000	0.000
426	A	441	VAL	0	0.021	0.017	50.825	0.000	0.000	0.000	0.000	0.000	0.000
427	A	442	LEU	0	0.029	0.027	46.267	0.000	0.000	0.000	0.000	0.000	0.000
428	A	443	VAL	0	-0.013	-0.005	45.397	0.001	0.001	0.000	0.000	0.000	0.000
429	A	444	THR	0	-0.003	-0.038	44.268	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	445	PHE	0	0.017	0.001	38.791	0.003	0.003	0.000	0.000	0.000	0.000
431	A	446	GLN	0	-0.040	-0.029	37.284	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	447	HIS	0	-0.012	-0.008	42.000	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	448	GLN	0	0.012	-0.001	39.673	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	449	PRO	0	-0.014	0.000	41.632	0.003	0.003	0.000	0.000	0.000	0.000
435	A	450	ILE	0	-0.004	-0.009	39.478	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	451	GLY	0	0.010	-0.005	41.406	0.001	0.001	0.000	0.000	0.000	0.000
437	A	452	LEU	0	-0.001	0.013	43.938	0.000	0.000	0.000	0.000	0.000	0.000
438	A	453	ALA	0	0.012	0.044	47.569	0.001	0.001	0.000	0.000	0.000	0.000
439	A	454	LYS	1	0.825	0.884	49.541	0.014	0.014	0.000	0.000	0.000	0.000
440	A	455	ARG	1	0.852	0.920	53.046	0.010	0.010	0.000	0.000	0.000	0.000
441	A	456	ILE	0	-0.062	-0.045	53.925	0.001	0.001	0.000	0.000	0.000	0.000
442	A	457	GLY	0	0.007	0.012	57.019	0.001	0.001	0.000	0.000	0.000	0.000
443	A	458	SER	0	-0.009	-0.025	57.076	0.000	0.000	0.000	0.000	0.000	0.000
444	A	459	ARG	1	0.830	0.910	51.672	0.002	0.002	0.000	0.000	0.000	0.000
445	A	460	LEU	0	0.043	0.025	49.928	0.000	0.000	0.000	0.000	0.000	0.000
446	A	461	LYS	1	0.842	0.932	47.644	0.007	0.007	0.000	0.000	0.000	0.000
447	A	462	ASN	0	-0.009	-0.026	42.685	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	463	SER	0	-0.103	-0.077	45.074	0.001	0.001	0.000	0.000	0.000	0.000
449	A	464	TYR	0	0.007	0.020	34.734	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	465	PRO	0	0.000	-0.004	37.723	0.003	0.003	0.000	0.000	0.000	0.000
451	A	466	ARG	1	0.973	0.970	37.620	0.001	0.001	0.000	0.000	0.000	0.000
452	A	467	GLU	-1	-0.975	-0.979	34.333	-0.029	-0.029	0.000	0.000	0.000	0.000
453	A	468	LEU	0	-0.020	-0.008	31.870	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	469	VAL	0	-0.036	0.006	34.096	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	470	ARG	1	0.865	0.926	29.326	0.025	0.025	0.000	0.000	0.000	0.000
456	A	471	ASP	-1	-0.818	-0.906	30.203	0.009	0.009	0.000	0.000	0.000	0.000
457	A	472	GLY	0	-0.048	-0.027	31.209	0.004	0.004	0.000	0.000	0.000	0.000
458	A	473	LYN	0	-0.014	-0.006	28.091	0.002	0.002	0.000	0.000	0.000	0.000
459	A	474	LEU	0	0.025	0.027	31.912	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:TYR)