FMO DATABASE

FMODB ID: QLRVY

Calculation Name: 5A5T-E-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5A5T

Chain ID: E

ChEMBL ID:

UniProt ID: G1ST95

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	419
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7275267.45606
FMO2-HF: Nuclear repulsion	7101415.140403
FMO2-HF: Total energy	-173852.315657
FMO2-MP2: Total energy	-174354.798778

3D Structure Molmil

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:4:TYR)

Summations of interaction energy for fragment #1(A:4: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.
-42.749	-38.11	29.6	-14.433	-19.806	-0.078

Interaction energy analysis for fragmet #1(A:4:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.889

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	6	LEU	0	0.031	0.019	2.168	-0.593	1.764	2.969	-1.618	-3.709	-0.008
4	A	7	THR	0	0.017	-0.003	2.150	-3.086	-0.558	2.387	-1.506	-3.408	-0.020
5	A	8	THR	0	0.005	-0.006	4.029	6.597	6.948	0.002	-0.078	-0.275	0.000
208	A	211	ARG	1	0.776	0.881	2.071	24.405	24.228	4.520	-1.536	-2.807	0.018
233	A	236	PHE	0	-0.020	-0.031	2.376	-2.389	-0.874	1.298	-0.927	-1.886	0.003
234	A	237	LEU	0	0.003	0.019	1.659	-34.516	-38.576	15.735	-7.112	-4.563	-0.083
235	A	238	TYR	0	0.032	0.027	3.929	-6.018	-5.553	0.001	-0.170	-0.296	-0.001
236	A	239	GLN	0	-0.049	-0.020	2.193	-2.389	-0.936	2.689	-1.480	-2.662	0.013
239	A	242	TYR	0	0.028	0.028	4.648	0.848	1.055	-0.001	-0.006	-0.200	0.000
6	A	9	ARG	1	0.868	0.946	5.897	33.168	33.168	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.006	-0.001	6.040	3.168	3.168	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.027	-0.011	7.754	2.861	2.861	0.000	0.000	0.000	0.000
9	A	12	HIS	0	0.020	0.019	9.726	3.180	3.180	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.006	-0.006	11.912	1.712	1.712	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.045	-0.020	12.508	1.435	1.435	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.805	-0.891	13.437	-16.275	-16.275	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.924	0.983	15.231	17.354	17.354	0.000	0.000	0.000	0.000
14	A	17	HIS	1	0.832	0.888	11.492	18.710	18.710	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.006	0.001	16.576	0.493	0.493	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.029	0.021	18.446	-0.459	-0.459	0.000	0.000	0.000	0.000
17	A	20	PHE	0	-0.004	0.000	20.981	0.306	0.306	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.023	0.016	23.618	0.226	0.226	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.065	-0.023	24.136	0.204	0.204	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.079	-0.049	23.389	-0.647	-0.647	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.919	-0.958	25.245	-10.159	-10.159	0.000	0.000	0.000	0.000
22	A	25	PHE	0	-0.012	-0.009	25.590	-0.135	-0.135	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.008	0.007	29.025	0.083	0.083	0.000	0.000	0.000	0.000
24	A	27	SER	0	0.001	-0.002	31.260	-0.141	-0.141	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.041	-0.035	33.132	0.149	0.149	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.820	0.909	29.915	9.908	9.908	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.876	-0.931	34.073	-7.955	-7.955	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.021	-0.004	33.798	-0.248	-0.248	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.010	-0.005	26.159	-0.266	-0.266	0.000	0.000	0.000	0.000
30	A	33	ASN	0	0.023	0.004	29.627	-0.456	-0.456	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.853	-0.941	24.939	-11.099	-11.099	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.755	0.871	24.878	10.739	10.739	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.703	-0.816	26.327	-9.739	-9.739	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.022	-0.012	23.037	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.068	-0.029	20.618	-0.502	-0.502	0.000	0.000	0.000	0.000
36	A	39	GLN	0	0.047	0.017	22.485	-0.507	-0.507	0.000	0.000	0.000	0.000
37	A	40	GLY	0	0.044	0.029	24.689	0.037	0.037	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.866	0.908	16.953	15.587	15.587	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.024	-0.020	18.526	-0.456	-0.456	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.797	-0.899	21.127	-10.686	-10.686	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.015	-0.004	21.469	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.077	-0.057	15.771	-0.312	-0.312	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.037	-0.022	18.601	-0.610	-0.610	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.893	-0.943	20.980	-12.211	-12.211	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.053	-0.025	23.272	0.553	0.553	0.000	0.000	0.000	0.000
46	A	49	ASN	0	-0.040	-0.026	24.680	-0.085	-0.085	0.000	0.000	0.000	0.000
47	A	50	MET	0	-0.004	0.015	27.052	0.169	0.169	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.017	0.011	28.916	-0.207	-0.207	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.870	-0.934	26.462	-10.158	-10.158	0.000	0.000	0.000	0.000
50	A	53	PHE	0	0.013	-0.002	29.308	0.057	0.057	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.002	0.013	32.176	0.158	0.158	0.000	0.000	0.000	0.000
52	A	55	MET	0	-0.040	-0.004	27.905	0.158	0.158	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.790	-0.890	30.574	-9.490	-9.490	0.000	0.000	0.000	0.000
54	A	57	VAL	0	0.030	0.020	32.286	0.053	0.053	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.083	-0.046	35.332	0.176	0.176	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.742	0.873	30.385	9.480	9.480	0.000	0.000	0.000	0.000
57	A	60	ASN	0	-0.052	-0.050	35.844	0.146	0.146	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.006	0.007	37.315	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.018	-0.027	33.708	0.087	0.087	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.060	0.006	38.497	0.063	0.063	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.923	-0.958	36.028	-7.867	-7.867	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.768	-0.908	34.442	-8.316	-8.316	0.000	0.000	0.000	0.000
63	A	66	ILE	0	0.020	0.020	35.506	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	67	PRO	0	-0.079	-0.038	36.028	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	68	HIS	0	0.075	0.059	28.876	0.074	0.074	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.004	-0.003	33.786	0.002	0.002	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.035	-0.015	35.554	0.158	0.158	0.000	0.000	0.000	0.000
68	A	71	ARG	1	0.765	0.884	34.045	7.833	7.833	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.758	-0.858	31.633	-8.809	-8.809	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.785	0.862	34.441	7.403	7.403	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.762	0.844	29.645	9.070	9.070	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.038	0.027	32.167	-0.078	-0.078	0.000	0.000	0.000	0.000
73	A	76	THR	0	0.013	-0.009	34.436	0.144	0.144	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.025	0.033	38.163	0.071	0.071	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.010	-0.016	40.601	0.067	0.067	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.008	0.005	39.037	0.121	0.121	0.000	0.000	0.000	0.000
77	A	80	GLN	0	0.052	0.032	36.881	0.034	0.034	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.008	0.000	40.099	0.082	0.082	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.925	0.940	43.771	6.485	6.485	0.000	0.000	0.000	0.000
80	A	83	GLN	0	-0.018	0.004	36.886	0.089	0.089	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.013	0.008	42.196	0.048	0.048	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.050	-0.038	43.623	0.063	0.063	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.062	-0.014	45.048	0.139	0.139	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.905	-0.943	43.446	-6.839	-6.839	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.098	-0.047	45.927	0.164	0.164	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.799	-0.908	42.542	-6.923	-6.923	0.000	0.000	0.000	0.000
87	A	90	PRO	0	-0.016	0.005	46.114	0.044	0.044	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.009	0.002	43.308	0.087	0.087	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.046	-0.036	46.393	0.022	0.022	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.852	0.901	43.994	6.465	6.465	0.000	0.000	0.000	0.000
91	A	94	MET	0	0.053	0.050	44.248	-0.138	-0.138	0.000	0.000	0.000	0.000
92	A	95	PHE	0	-0.032	-0.027	45.849	0.112	0.112	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.791	-0.890	42.091	-6.783	-6.783	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.787	-0.859	41.510	-7.049	-7.049	0.000	0.000	0.000	0.000
95	A	98	PRO	0	-0.005	0.010	43.830	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.751	-0.821	45.948	-6.117	-6.117	0.000	0.000	0.000	0.000
97	A	100	THR	0	0.014	-0.022	39.970	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.004	-0.019	42.997	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.843	0.896	43.999	6.044	6.044	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.077	-0.048	43.628	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	104	MET	0	-0.010	0.015	37.575	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	105	GLN	0	0.017	0.002	42.381	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.034	-0.023	45.258	0.073	0.073	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.081	-0.042	40.405	0.019	0.019	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.898	0.940	39.508	6.903	6.903	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.858	-0.943	42.786	-6.237	-6.237	0.000	0.000	0.000	0.000
107	A	110	GLY	0	-0.027	-0.013	46.180	0.061	0.061	0.000	0.000	0.000	0.000
108	A	111	ARG	1	0.798	0.892	39.655	6.992	6.992	0.000	0.000	0.000	0.000
109	A	112	MET	0	0.000	0.028	43.302	-0.055	-0.055	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.004	-0.002	44.483	0.049	0.049	0.000	0.000	0.000	0.000
111	A	114	PHE	0	0.004	-0.014	43.751	0.050	0.050	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.839	-0.893	40.272	-7.112	-7.112	0.000	0.000	0.000	0.000
113	A	116	TYR	0	0.036	0.011	42.667	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.056	-0.012	45.314	0.110	0.110	0.000	0.000	0.000	0.000
115	A	118	ALA	0	0.035	0.004	41.593	0.008	0.008	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.965	-0.971	41.342	-6.852	-6.852	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.948	0.982	42.865	5.779	5.779	0.000	0.000	0.000	0.000
118	A	121	HIS	0	-0.101	-0.072	45.991	0.219	0.219	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.046	0.043	42.298	0.005	0.005	0.000	0.000	0.000	0.000
120	A	123	PHE	0	0.018	0.004	42.123	-0.162	-0.162	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.903	0.923	38.611	7.029	7.029	0.000	0.000	0.000	0.000
122	A	125	GLN	0	-0.001	0.015	39.043	-0.109	-0.109	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.806	-0.899	40.362	-6.486	-6.486	0.000	0.000	0.000	0.000
124	A	127	TYR	0	0.024	0.028	35.312	-0.130	-0.130	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.020	-0.012	33.988	-0.173	-0.173	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.833	-0.884	36.493	-7.093	-7.093	0.000	0.000	0.000	0.000
127	A	130	THR	0	0.012	-0.013	38.815	0.013	0.013	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.011	0.017	31.941	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	132	TYR	0	-0.029	-0.019	32.137	-0.216	-0.216	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.778	0.853	35.364	6.827	6.827	0.000	0.000	0.000	0.000
131	A	134	TYR	0	-0.010	-0.021	35.687	0.108	0.108	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.020	-0.002	31.297	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	136	LYS	1	0.834	0.894	32.374	7.497	7.497	0.000	0.000	0.000	0.000
134	A	137	PHE	0	0.030	0.020	34.093	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	138	GLN	0	0.007	-0.017	32.751	0.183	0.183	0.000	0.000	0.000	0.000
136	A	139	TYR	0	-0.004	0.021	26.355	-0.208	-0.208	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.820	-0.891	31.092	-7.903	-7.903	0.000	0.000	0.000	0.000
138	A	141	CYS	0	-0.055	-0.024	33.875	0.023	0.023	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.082	0.052	31.988	0.117	0.117	0.000	0.000	0.000	0.000
140	A	143	ASN	0	-0.069	-0.052	33.063	0.093	0.093	0.000	0.000	0.000	0.000
141	A	144	TYR	0	0.015	-0.011	35.907	0.206	0.206	0.000	0.000	0.000	0.000
142	A	145	SER	0	0.081	0.064	32.945	0.011	0.011	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.052	0.020	33.236	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.046	-0.019	35.390	0.041	0.041	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.005	0.003	30.849	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.863	-0.935	29.972	-9.019	-9.019	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.007	-0.003	31.775	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.039	-0.021	32.129	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.048	-0.058	27.742	-0.092	-0.092	0.000	0.000	0.000	0.000
150	A	153	PHE	0	0.003	0.023	28.671	-0.206	-0.206	0.000	0.000	0.000	0.000
151	A	154	PHE	0	-0.009	0.013	30.654	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.909	0.957	29.796	8.678	8.678	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.048	0.046	24.852	-0.314	-0.314	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.065	-0.041	24.128	0.026	0.026	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.041	0.020	27.801	0.361	0.361	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.002	-0.023	27.940	-0.304	-0.304	0.000	0.000	0.000	0.000
157	A	160	ALA	0	-0.006	0.014	26.123	-0.186	-0.186	0.000	0.000	0.000	0.000
158	A	161	THR	0	0.030	0.016	24.038	-0.289	-0.289	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.762	-0.856	18.969	-12.818	-12.818	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.863	0.899	19.707	12.097	12.097	0.000	0.000	0.000	0.000
161	A	164	ASN	0	-0.015	0.003	21.259	0.156	0.156	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.006	0.021	21.756	0.178	0.178	0.000	0.000	0.000	0.000
163	A	166	LEU	0	0.016	0.011	15.365	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.022	-0.031	19.819	0.061	0.061	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.008	-0.013	21.907	0.344	0.344	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.053	-0.015	19.089	0.181	0.181	0.000	0.000	0.000	0.000
167	A	170	TRP	0	-0.043	-0.017	19.501	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	171	GLY	0	0.024	0.010	21.215	0.176	0.176	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.810	0.902	25.035	9.939	9.939	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.034	-0.010	19.205	0.126	0.126	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.032	0.015	23.360	0.139	0.139	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.028	-0.052	24.669	0.172	0.172	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.820	-0.889	27.500	-8.531	-8.531	0.000	0.000	0.000	0.000
174	A	177	ILE	0	-0.016	-0.008	22.126	0.093	0.093	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.022	-0.001	26.716	0.257	0.257	0.000	0.000	0.000	0.000
176	A	179	MET	0	-0.053	-0.032	29.318	0.345	0.345	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.067	-0.028	29.769	0.190	0.190	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.029	-0.007	30.691	0.239	0.239	0.000	0.000	0.000	0.000
179	A	182	TRP	0	0.033	-0.002	22.425	-0.360	-0.360	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.920	-0.968	26.766	-9.110	-9.110	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.017	0.021	27.100	-0.237	-0.237	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.025	0.014	24.105	-0.323	-0.323	0.000	0.000	0.000	0.000
183	A	186	MET	0	-0.032	-0.009	22.645	-0.566	-0.566	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.803	-0.871	22.419	-10.038	-10.038	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.765	-0.876	21.842	-11.054	-11.054	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.627	-0.722	16.068	-0.708	-0.708	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.071	-0.070	17.401	-0.772	-0.772	0.000	0.000	0.000	0.000
188	A	191	ARG	1	0.778	0.843	18.064	9.974	9.974	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.001	0.014	15.017	-0.351	-0.351	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.770	0.852	13.297	12.939	12.939	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.795	-0.872	13.780	-14.010	-14.010	0.000	0.000	0.000	0.000
192	A	195	THR	0	-0.054	-0.040	15.704	-0.168	-0.168	0.000	0.000	0.000	0.000
193	A	196	ILE	0	-0.070	-0.028	9.915	-0.324	-0.324	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.872	-0.913	11.342	-17.482	-17.482	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.090	-0.038	12.573	-0.220	-0.220	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.052	-0.021	11.310	0.377	0.377	0.000	0.000	0.000	0.000
197	A	200	SER	0	0.033	-0.010	13.416	1.025	1.025	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.013	-0.006	14.057	-0.661	-0.661	0.000	0.000	0.000	0.000
199	A	202	SER	0	-0.025	-0.001	9.789	-0.931	-0.931	0.000	0.000	0.000	0.000
200	A	203	SER	0	0.036	0.005	10.582	-1.710	-1.710	0.000	0.000	0.000	0.000
201	A	204	PRO	0	-0.050	-0.032	9.519	0.057	0.057	0.000	0.000	0.000	0.000
202	A	205	LEU	0	0.026	0.015	9.652	-0.974	-0.974	0.000	0.000	0.000	0.000
203	A	206	GLN	0	0.055	0.036	12.117	-0.084	-0.084	0.000	0.000	0.000	0.000
204	A	207	SER	0	0.054	0.021	7.170	0.251	0.251	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.058	-0.026	6.948	-0.624	-0.624	0.000	0.000	0.000	0.000
206	A	209	GLN	0	0.050	0.046	9.510	0.024	0.024	0.000	0.000	0.000	0.000
207	A	210	GLN	0	0.014	0.012	10.583	-0.542	-0.542	0.000	0.000	0.000	0.000
209	A	212	THR	0	-0.016	-0.014	9.824	0.099	0.099	0.000	0.000	0.000	0.000
210	A	213	TRP	0	0.067	0.030	13.128	0.149	0.149	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.019	-0.005	10.195	0.534	0.534	0.000	0.000	0.000	0.000
212	A	215	ILE	0	-0.005	0.014	10.726	0.300	0.300	0.000	0.000	0.000	0.000
213	A	216	HIS	0	-0.010	-0.008	14.274	0.079	0.079	0.000	0.000	0.000	0.000
214	A	217	TRP	0	0.612	0.757	15.637	0.766	0.766	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.052	-0.042	14.808	0.356	0.356	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.017	-0.005	17.456	0.284	0.284	0.000	0.000	0.000	0.000
217	A	220	PHE	0	0.032	-0.002	18.776	0.245	0.245	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.065	-0.027	21.666	0.343	0.343	0.000	0.000	0.000	0.000
219	A	222	PHE	0	0.087	0.055	23.496	0.358	0.358	0.000	0.000	0.000	0.000
220	A	223	PHE	0	0.054	0.016	25.130	0.222	0.222	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.039	-0.020	23.317	-0.429	-0.429	0.000	0.000	0.000	0.000
222	A	225	HIS	0	0.054	0.020	19.901	0.038	0.038	0.000	0.000	0.000	0.000
223	A	226	PRO	0	-0.002	0.003	18.699	-0.649	-0.649	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.932	0.964	18.059	10.619	10.619	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.031	0.027	16.139	-0.475	-0.475	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.846	0.911	13.657	15.484	15.484	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.822	-0.894	13.386	-15.284	-15.284	0.000	0.000	0.000	0.000
228	A	231	ASN	0	-0.006	-0.015	12.380	-1.088	-1.088	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.020	0.002	9.889	-0.995	-0.995	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.050	-0.009	8.436	-1.425	-1.425	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.884	-0.960	7.354	-24.270	-24.270	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.033	0.034	6.768	-2.370	-2.370	0.000	0.000	0.000	0.000
237	A	240	PRO	0	-0.008	0.014	6.934	1.708	1.708	0.000	0.000	0.000	0.000
238	A	241	GLN	0	0.001	-0.021	9.657	2.119	2.119	0.000	0.000	0.000	0.000
240	A	243	LEU	0	0.040	0.024	6.537	-1.200	-1.200	0.000	0.000	0.000	0.000
241	A	244	ASN	0	-0.012	-0.002	5.610	-1.990	-1.990	0.000	0.000	0.000	0.000
242	A	245	ALA	0	0.022	0.003	8.439	1.405	1.405	0.000	0.000	0.000	0.000
243	A	246	ILE	0	0.026	0.019	11.088	1.512	1.512	0.000	0.000	0.000	0.000
244	A	247	GLN	0	0.038	0.020	13.624	0.866	0.866	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.096	-0.048	10.854	0.731	0.731	0.000	0.000	0.000	0.000
246	A	249	MET	0	0.039	0.029	14.029	0.078	0.078	0.000	0.000	0.000	0.000
247	A	250	CYS	0	0.036	0.019	13.791	0.705	0.705	0.000	0.000	0.000	0.000
248	A	251	PRO	0	-0.009	0.018	15.683	-0.309	-0.309	0.000	0.000	0.000	0.000
249	A	252	HIS	0	0.079	0.018	17.090	-0.248	-0.248	0.000	0.000	0.000	0.000
250	A	253	ILE	0	0.021	0.035	12.302	0.351	0.351	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.013	-0.002	14.025	0.171	0.171	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.832	0.906	16.247	12.742	12.742	0.000	0.000	0.000	0.000
253	A	256	TYR	0	0.040	0.006	18.685	0.179	0.179	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.029	-0.011	12.500	0.277	0.277	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.009	-0.004	16.939	-0.218	-0.218	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.035	0.023	19.100	0.205	0.205	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.021	0.019	18.817	0.296	0.296	0.000	0.000	0.000	0.000
258	A	261	VAL	0	-0.075	-0.043	17.112	-0.223	-0.223	0.000	0.000	0.000	0.000
259	A	262	ILE	0	0.000	-0.015	20.089	0.350	0.350	0.000	0.000	0.000	0.000
260	A	263	THR	0	0.038	0.016	23.643	0.282	0.282	0.000	0.000	0.000	0.000
261	A	264	ASN	0	-0.069	-0.030	22.089	0.206	0.206	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.805	0.894	17.562	13.445	13.445	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.754	-0.836	23.227	-11.926	-11.926	0.000	0.000	0.000	0.000
264	A	267	VAL	0	0.140	0.053	22.286	-0.643	-0.643	0.000	0.000	0.000	0.000
265	A	268	ARG	1	0.858	0.907	22.463	11.030	11.030	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.783	0.911	17.949	13.117	13.117	0.000	0.000	0.000	0.000
267	A	270	ARG	1	0.818	0.842	17.690	13.638	13.638	0.000	0.000	0.000	0.000
268	A	271	ARG	1	0.967	0.979	18.765	12.439	12.439	0.000	0.000	0.000	0.000
269	A	272	GLN	0	-0.003	-0.001	13.288	0.511	0.511	0.000	0.000	0.000	0.000
270	A	273	VAL	0	0.033	0.029	13.777	-1.143	-1.143	0.000	0.000	0.000	0.000
271	A	274	LEU	0	0.036	0.017	14.615	-0.853	-0.853	0.000	0.000	0.000	0.000
272	A	275	LYS	1	0.789	0.878	13.127	20.169	20.169	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.802	-0.904	9.734	-23.363	-23.363	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.040	-0.021	9.307	-1.968	-1.968	0.000	0.000	0.000	0.000
275	A	278	VAL	0	0.004	0.005	11.748	-0.288	-0.288	0.000	0.000	0.000	0.000
276	A	279	LYS	1	0.885	0.943	13.994	20.616	20.616	0.000	0.000	0.000	0.000
277	A	280	VAL	0	-0.014	0.009	8.435	-0.977	-0.977	0.000	0.000	0.000	0.000
278	A	281	ILE	0	0.043	-0.003	7.259	0.508	0.508	0.000	0.000	0.000	0.000
279	A	282	GLN	0	-0.041	-0.030	5.970	3.095	3.095	0.000	0.000	0.000	0.000
280	A	283	GLN	0	0.051	0.029	10.286	0.799	0.799	0.000	0.000	0.000	0.000
281	A	284	GLU	-1	-0.919	-0.930	13.306	-19.191	-19.191	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.020	-0.015	12.807	1.593	1.593	0.000	0.000	0.000	0.000
283	A	286	TYR	0	-0.011	-0.010	14.648	0.734	0.734	0.000	0.000	0.000	0.000
284	A	287	THR	0	0.021	-0.009	16.604	0.966	0.966	0.000	0.000	0.000	0.000
285	A	288	TYR	0	-0.010	0.000	19.128	0.776	0.776	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.795	0.886	16.005	18.149	18.149	0.000	0.000	0.000	0.000
287	A	290	ASP	-1	-0.714	-0.827	21.574	-12.517	-12.517	0.000	0.000	0.000	0.000
288	A	291	PRO	0	0.073	0.045	23.431	-0.279	-0.279	0.000	0.000	0.000	0.000
289	A	292	ILE	0	0.016	0.016	25.981	0.157	0.157	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.060	-0.049	19.564	0.095	0.095	0.000	0.000	0.000	0.000
291	A	294	GLU	-1	-0.931	-0.970	22.633	-13.315	-13.315	0.000	0.000	0.000	0.000
292	A	295	PHE	0	0.009	-0.006	23.576	0.113	0.113	0.000	0.000	0.000	0.000
293	A	296	VAL	0	0.014	0.012	22.889	0.156	0.156	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.763	-0.854	19.186	-14.745	-14.745	0.000	0.000	0.000	0.000
295	A	298	CYS	0	-0.040	-0.026	22.370	-0.142	-0.142	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.003	0.018	24.466	0.404	0.404	0.000	0.000	0.000	0.000
297	A	300	TYR	0	-0.015	-0.006	20.512	0.224	0.224	0.000	0.000	0.000	0.000
298	A	301	VAL	0	-0.066	-0.037	21.366	0.106	0.106	0.000	0.000	0.000	0.000
299	A	302	ASN	0	-0.052	-0.040	24.154	0.085	0.085	0.000	0.000	0.000	0.000
300	A	303	PHE	0	-0.073	-0.027	25.167	0.309	0.309	0.000	0.000	0.000	0.000
301	A	304	ASP	-1	-0.790	-0.872	29.863	-8.766	-8.766	0.000	0.000	0.000	0.000
302	A	305	PHE	0	0.039	0.016	32.685	-0.053	-0.053	0.000	0.000	0.000	0.000
303	A	306	ASP	-1	-0.826	-0.909	35.689	-7.578	-7.578	0.000	0.000	0.000	0.000
304	A	307	GLY	0	-0.008	0.012	35.342	0.170	0.170	0.000	0.000	0.000	0.000
305	A	308	ALA	0	0.007	-0.009	31.214	-0.052	-0.052	0.000	0.000	0.000	0.000
306	A	309	GLN	0	-0.011	-0.024	32.679	-0.040	-0.040	0.000	0.000	0.000	0.000
307	A	310	LYS	1	0.861	0.933	34.622	7.939	7.939	0.000	0.000	0.000	0.000
308	A	311	LYS	1	0.846	0.901	31.668	9.205	9.205	0.000	0.000	0.000	0.000
309	A	312	LEU	0	0.015	0.013	28.086	-0.175	-0.175	0.000	0.000	0.000	0.000
310	A	313	ARG	1	0.863	0.923	31.828	7.903	7.903	0.000	0.000	0.000	0.000
311	A	314	GLU	-1	-0.822	-0.887	34.299	-8.843	-8.843	0.000	0.000	0.000	0.000
312	A	315	CYS	0	-0.020	-0.023	29.481	-0.127	-0.127	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.790	-0.865	31.438	-8.697	-8.697	0.000	0.000	0.000	0.000
314	A	317	SER	0	-0.030	-0.011	32.950	0.136	0.136	0.000	0.000	0.000	0.000
315	A	318	VAL	0	-0.010	0.002	30.833	0.126	0.126	0.000	0.000	0.000	0.000
316	A	319	LEU	0	-0.016	-0.012	26.658	-0.100	-0.100	0.000	0.000	0.000	0.000
317	A	320	VAL	0	-0.031	-0.013	30.380	-0.053	-0.053	0.000	0.000	0.000	0.000
318	A	321	ASN	0	-0.067	-0.036	32.960	0.358	0.358	0.000	0.000	0.000	0.000
319	A	322	ASP	-1	-0.809	-0.898	26.539	-10.902	-10.902	0.000	0.000	0.000	0.000
320	A	323	PHE	0	0.002	-0.003	30.140	0.080	0.080	0.000	0.000	0.000	0.000
321	A	324	PHE	0	-0.017	-0.017	22.596	-0.133	-0.133	0.000	0.000	0.000	0.000
322	A	325	LEU	0	0.015	0.025	25.317	0.117	0.117	0.000	0.000	0.000	0.000
323	A	326	VAL	0	0.034	0.001	23.794	-0.501	-0.501	0.000	0.000	0.000	0.000
324	A	327	ALA	0	0.007	0.011	25.339	-0.097	-0.097	0.000	0.000	0.000	0.000
325	A	328	CYS	0	-0.057	-0.023	26.038	0.225	0.225	0.000	0.000	0.000	0.000
326	A	329	LEU	0	0.013	0.004	27.660	-0.245	-0.245	0.000	0.000	0.000	0.000
327	A	330	GLU	-1	-0.759	-0.883	29.429	-8.593	-8.593	0.000	0.000	0.000	0.000
328	A	331	ASP	-1	-0.863	-0.927	28.358	-9.318	-9.318	0.000	0.000	0.000	0.000
329	A	332	PHE	0	-0.039	-0.025	23.231	-0.260	-0.260	0.000	0.000	0.000	0.000
330	A	333	ILE	0	0.021	0.020	27.409	-0.164	-0.164	0.000	0.000	0.000	0.000
331	A	334	GLU	-1	-0.849	-0.926	30.294	-8.729	-8.729	0.000	0.000	0.000	0.000
332	A	335	ASN	0	0.036	-0.005	27.676	-0.126	-0.126	0.000	0.000	0.000	0.000
333	A	336	ALA	0	-0.025	0.005	27.294	-0.244	-0.244	0.000	0.000	0.000	0.000
334	A	337	ARG	1	0.754	0.838	28.465	8.524	8.524	0.000	0.000	0.000	0.000
335	A	338	LEU	0	-0.038	-0.013	30.724	0.021	0.021	0.000	0.000	0.000	0.000
336	A	339	PHE	0	-0.001	0.003	23.309	-0.122	-0.122	0.000	0.000	0.000	0.000
337	A	340	ILE	0	-0.003	0.006	28.490	-0.157	-0.157	0.000	0.000	0.000	0.000
338	A	341	PHE	0	0.073	0.028	29.926	0.129	0.129	0.000	0.000	0.000	0.000
339	A	342	GLU	-1	-0.786	-0.860	28.629	-9.918	-9.918	0.000	0.000	0.000	0.000
340	A	343	THR	0	-0.083	-0.059	27.269	-0.119	-0.119	0.000	0.000	0.000	0.000
341	A	344	PHE	0	-0.027	-0.012	29.608	0.042	0.042	0.000	0.000	0.000	0.000
342	A	345	CYS	0	-0.014	-0.012	32.954	0.229	0.229	0.000	0.000	0.000	0.000
343	A	346	ARG	1	0.903	0.967	28.735	10.469	10.469	0.000	0.000	0.000	0.000
344	A	347	ILE	0	-0.042	-0.032	31.870	-0.017	-0.017	0.000	0.000	0.000	0.000
345	A	348	HIS	0	-0.016	0.001	34.733	0.299	0.299	0.000	0.000	0.000	0.000
346	A	349	GLN	0	0.023	0.022	37.868	0.008	0.008	0.000	0.000	0.000	0.000
347	A	350	CYS	0	-0.070	-0.040	41.524	0.208	0.208	0.000	0.000	0.000	0.000
348	A	351	ILE	0	0.053	0.038	40.319	-0.133	-0.133	0.000	0.000	0.000	0.000
349	A	352	SER	0	-0.004	-0.008	42.770	0.152	0.152	0.000	0.000	0.000	0.000
350	A	353	ILE	0	0.020	0.004	44.213	-0.136	-0.136	0.000	0.000	0.000	0.000
351	A	354	ASN	0	0.002	-0.008	44.744	-0.042	-0.042	0.000	0.000	0.000	0.000
352	A	355	MET	0	0.028	0.024	43.872	-0.105	-0.105	0.000	0.000	0.000	0.000
353	A	356	LEU	0	-0.030	-0.005	37.901	-0.178	-0.178	0.000	0.000	0.000	0.000
354	A	357	ALA	0	0.017	-0.003	41.380	-0.117	-0.117	0.000	0.000	0.000	0.000
355	A	358	ASP	-1	-0.874	-0.950	43.687	-6.800	-6.800	0.000	0.000	0.000	0.000
356	A	359	LYS	1	0.765	0.884	38.453	7.622	7.622	0.000	0.000	0.000	0.000
357	A	360	LEU	0	0.022	0.010	36.474	-0.182	-0.182	0.000	0.000	0.000	0.000
358	A	361	ASN	0	-0.053	-0.015	40.088	0.024	0.024	0.000	0.000	0.000	0.000
359	A	362	MET	0	0.004	0.037	39.278	-0.026	-0.026	0.000	0.000	0.000	0.000
360	A	363	THR	0	0.013	0.005	44.220	0.117	0.117	0.000	0.000	0.000	0.000
361	A	364	PRO	0	0.047	-0.002	46.115	-0.117	-0.117	0.000	0.000	0.000	0.000
362	A	365	GLU	-1	-0.845	-0.900	46.984	-6.032	-6.032	0.000	0.000	0.000	0.000
363	A	366	GLU	-1	-0.860	-0.936	42.879	-7.012	-7.012	0.000	0.000	0.000	0.000
364	A	367	ALA	0	0.054	0.017	42.201	-0.150	-0.150	0.000	0.000	0.000	0.000
365	A	368	GLU	-1	-0.891	-0.930	42.535	-6.402	-6.402	0.000	0.000	0.000	0.000
366	A	369	ARG	1	0.731	0.829	43.906	6.148	6.148	0.000	0.000	0.000	0.000
367	A	370	TRP	0	-0.024	0.004	34.476	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	371	ILE	0	0.018	0.002	39.396	-0.142	-0.142	0.000	0.000	0.000	0.000
369	A	372	VAL	0	-0.008	-0.013	40.294	-0.075	-0.075	0.000	0.000	0.000	0.000
370	A	373	ASN	0	-0.027	-0.036	38.828	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	374	LEU	0	0.028	0.031	33.957	-0.151	-0.151	0.000	0.000	0.000	0.000
372	A	375	ILE	0	-0.019	0.001	36.753	-0.102	-0.102	0.000	0.000	0.000	0.000
373	A	376	ARG	1	0.874	0.947	39.094	6.950	6.950	0.000	0.000	0.000	0.000
374	A	377	ASN	0	-0.079	-0.048	34.427	-0.055	-0.055	0.000	0.000	0.000	0.000
375	A	378	ALA	0	-0.031	-0.010	34.539	-0.225	-0.225	0.000	0.000	0.000	0.000
376	A	379	ARG	1	0.781	0.859	28.576	9.479	9.479	0.000	0.000	0.000	0.000
377	A	380	LEU	0	-0.019	-0.017	33.757	-0.102	-0.102	0.000	0.000	0.000	0.000
378	A	381	ASP	-1	-0.855	-0.892	36.447	-8.023	-8.023	0.000	0.000	0.000	0.000
379	A	382	ALA	0	-0.018	-0.033	38.921	-0.036	-0.036	0.000	0.000	0.000	0.000
380	A	383	LYS	1	0.851	0.935	42.178	6.401	6.401	0.000	0.000	0.000	0.000
381	A	384	ILE	0	0.065	0.019	44.611	-0.100	-0.100	0.000	0.000	0.000	0.000
382	A	385	ASP	-1	-0.867	-0.935	47.173	-5.872	-5.872	0.000	0.000	0.000	0.000
383	A	386	SER	0	-0.007	-0.026	50.289	0.035	0.035	0.000	0.000	0.000	0.000
384	A	387	LYS	1	0.928	0.959	52.793	5.376	5.376	0.000	0.000	0.000	0.000
385	A	388	LEU	0	0.010	0.020	51.781	0.065	0.065	0.000	0.000	0.000	0.000
386	A	389	GLY	0	0.028	0.037	50.222	-0.031	-0.031	0.000	0.000	0.000	0.000
387	A	390	HIS	0	-0.027	-0.024	46.792	-0.058	-0.058	0.000	0.000	0.000	0.000
388	A	391	VAL	0	-0.002	0.006	41.958	0.102	0.102	0.000	0.000	0.000	0.000
389	A	392	VAL	0	-0.032	-0.030	43.686	-0.060	-0.060	0.000	0.000	0.000	0.000
390	A	393	MET	0	0.011	0.029	36.148	0.100	0.100	0.000	0.000	0.000	0.000
391	A	394	GLY	0	0.053	0.018	41.110	0.077	0.077	0.000	0.000	0.000	0.000
392	A	395	ASN	0	-0.055	-0.035	36.072	0.281	0.281	0.000	0.000	0.000	0.000
393	A	396	ASN	0	-0.051	-0.049	38.312	-0.108	-0.108	0.000	0.000	0.000	0.000
394	A	397	ALA	0	-0.025	-0.006	38.260	0.047	0.047	0.000	0.000	0.000	0.000
395	A	398	VAL	0	0.033	0.019	40.245	-0.065	-0.065	0.000	0.000	0.000	0.000
396	A	399	SER	0	-0.038	-0.026	43.105	0.125	0.125	0.000	0.000	0.000	0.000
397	A	400	PRO	0	0.057	0.027	38.148	-0.012	-0.012	0.000	0.000	0.000	0.000
398	A	401	TYR	0	0.013	-0.002	39.467	-0.156	-0.156	0.000	0.000	0.000	0.000
399	A	402	GLN	0	0.089	0.050	41.224	-0.206	-0.206	0.000	0.000	0.000	0.000
400	A	403	GLN	0	0.063	0.045	34.897	-0.204	-0.204	0.000	0.000	0.000	0.000
401	A	404	VAL	0	-0.002	0.004	36.409	-0.262	-0.262	0.000	0.000	0.000	0.000
402	A	405	ILE	0	-0.014	-0.023	38.356	-0.028	-0.028	0.000	0.000	0.000	0.000
403	A	406	GLU	-1	-0.868	-0.943	38.009	-8.079	-8.079	0.000	0.000	0.000	0.000
404	A	407	LYS	1	0.887	0.957	33.795	8.914	8.914	0.000	0.000	0.000	0.000
405	A	408	THR	0	0.004	0.006	38.423	0.117	0.117	0.000	0.000	0.000	0.000
406	A	409	LYS	1	0.934	0.960	39.647	7.403	7.403	0.000	0.000	0.000	0.000
407	A	410	SER	0	0.006	-0.004	40.256	0.167	0.167	0.000	0.000	0.000	0.000
408	A	411	LEU	0	-0.005	0.004	35.506	0.053	0.053	0.000	0.000	0.000	0.000
409	A	412	SER	0	0.006	0.009	39.987	0.060	0.060	0.000	0.000	0.000	0.000
410	A	413	PHE	0	-0.009	-0.005	42.466	0.087	0.087	0.000	0.000	0.000	0.000
411	A	414	ARG	1	0.974	0.982	41.665	7.299	7.299	0.000	0.000	0.000	0.000
412	A	415	SER	0	0.009	-0.002	41.196	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	416	GLN	0	-0.014	-0.008	43.497	0.078	0.078	0.000	0.000	0.000	0.000
414	A	417	MET	0	-0.021	-0.016	47.070	0.129	0.129	0.000	0.000	0.000	0.000
415	A	418	LEU	0	-0.013	0.002	42.493	0.076	0.076	0.000	0.000	0.000	0.000
416	A	419	ALA	0	0.010	0.010	46.460	0.045	0.045	0.000	0.000	0.000	0.000
417	A	420	MET	0	-0.083	-0.033	47.859	0.111	0.111	0.000	0.000	0.000	0.000
418	A	421	ASN	0	-0.088	-0.060	49.076	0.190	0.190	0.000	0.000	0.000	0.000
419	A	422	ILE	-1	-0.942	-0.943	48.667	-5.998	-5.998	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:TYR)