FMO DATABASE

FMODB ID: LN8L9

Calculation Name: 3MP7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MP7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZK2

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:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	402
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6405826.899663
FMO2-HF: Nuclear repulsion	6252938.539632
FMO2-HF: Total energy	-152888.360031
FMO2-MP2: Total energy	-153344.67671

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:26:LEU)

Summations of interaction energy for fragment #1(A:26:LEU)

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.
-15.2	-9.679	11.898	-6.735	-10.685	0

Interaction energy analysis for fragmet #1(A:26:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	28	GLU	-1	-0.818	-0.904	3.110	-0.928	1.659	0.050	-1.174	-1.463	0.003
4	A	29	ARG	1	0.835	0.888	2.495	-6.456	-4.491	3.724	-2.013	-3.676	0.005
5	A	30	PHE	0	0.041	-0.001	2.026	-5.490	-4.968	8.110	-3.507	-5.126	-0.008
6	A	31	MET	0	-0.033	0.002	3.565	-0.697	-0.357	0.015	-0.035	-0.320	0.000
7	A	32	TRP	0	0.047	0.018	5.954	-0.275	-0.275	0.000	0.000	0.000	0.000
8	A	33	THR	0	0.000	0.007	6.887	-0.227	-0.227	0.000	0.000	0.000	0.000
9	A	34	GLY	0	0.020	0.021	7.728	-0.195	-0.195	0.000	0.000	0.000	0.000
10	A	35	VAL	0	0.008	-0.002	9.489	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	36	ALA	0	0.034	0.015	11.393	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	37	LEU	0	-0.016	-0.009	11.936	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	38	ILE	0	-0.008	-0.012	12.946	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	39	LEU	0	0.018	0.017	15.648	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	40	TYR	0	0.017	-0.005	17.088	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	41	TYR	0	-0.051	-0.056	15.821	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	42	VAL	0	0.035	0.031	19.977	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.031	-0.022	20.784	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	44	ALA	0	-0.036	-0.023	22.940	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.986	-0.983	24.494	0.025	0.025	0.000	0.000	0.000	0.000
21	A	46	ILE	0	-0.008	0.002	25.737	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	47	PRO	0	-0.006	-0.001	28.196	0.007	0.007	0.000	0.000	0.000	0.000
23	A	48	VAL	0	-0.051	-0.020	31.390	0.003	0.003	0.000	0.000	0.000	0.000
24	A	49	TYR	0	0.025	-0.001	33.734	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	50	GLY	0	0.009	0.011	36.868	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	51	ILE	0	0.064	0.016	35.143	0.000	0.000	0.000	0.000	0.000	0.000
27	A	52	PRO	0	-0.071	-0.018	38.883	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	53	GLU	-1	-0.831	-0.885	40.261	0.010	0.010	0.000	0.000	0.000	0.000
29	A	54	ARG	1	0.818	0.885	39.378	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	55	ILE	0	-0.020	-0.004	35.565	0.002	0.002	0.000	0.000	0.000	0.000
31	A	56	GLN	0	-0.011	-0.014	38.706	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.765	-0.865	32.783	0.043	0.043	0.000	0.000	0.000	0.000
33	A	58	TYR	0	0.003	0.009	36.132	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.050	-0.019	30.174	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	60	GLN	0	0.039	0.022	33.691	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	61	PHE	0	0.006	0.015	30.578	0.002	0.002	0.000	0.000	0.000	0.000
37	A	62	LEU	0	0.033	-0.028	30.475	0.000	0.000	0.000	0.000	0.000	0.000
38	A	63	ARG	1	0.770	0.882	28.120	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	64	VAL	0	-0.027	-0.012	26.015	0.004	0.004	0.000	0.000	0.000	0.000
40	A	65	VAL	0	-0.016	-0.014	24.661	0.003	0.003	0.000	0.000	0.000	0.000
41	A	66	LEU	0	-0.004	-0.010	24.925	0.013	0.013	0.000	0.000	0.000	0.000
42	A	67	ALA	0	-0.004	0.018	22.161	0.012	0.012	0.000	0.000	0.000	0.000
43	A	68	GLY	0	0.055	0.027	23.363	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	69	ARG	1	0.937	0.965	25.112	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	70	ASN	0	-0.019	0.005	27.863	0.001	0.001	0.000	0.000	0.000	0.000
46	A	71	GLY	0	0.033	0.011	31.583	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	72	SER	0	-0.030	-0.013	27.955	0.001	0.001	0.000	0.000	0.000	0.000
48	A	73	ILE	0	0.048	0.004	25.690	0.003	0.003	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.011	0.011	22.262	0.009	0.009	0.000	0.000	0.000	0.000
50	A	75	THR	0	-0.035	-0.024	26.727	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	76	LEU	0	0.006	0.007	28.474	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	77	GLY	0	0.033	0.020	24.762	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	78	ILE	0	-0.019	-0.011	21.574	0.015	0.015	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.000	0.019	24.713	0.002	0.002	0.000	0.000	0.000	0.000
55	A	80	PRO	0	0.052	0.024	27.167	0.000	0.000	0.000	0.000	0.000	0.000
56	A	81	ILE	0	-0.028	-0.017	22.100	0.004	0.004	0.000	0.000	0.000	0.000
57	A	82	VAL	0	-0.024	-0.030	25.352	0.001	0.001	0.000	0.000	0.000	0.000
58	A	83	THR	0	-0.030	-0.036	27.379	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	84	ALA	0	-0.031	-0.009	28.339	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	85	GLY	0	0.031	0.009	27.776	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	86	ILE	0	0.002	0.012	28.706	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	87	ILE	0	0.032	0.026	31.688	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.079	-0.028	28.578	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	89	GLN	0	-0.081	-0.060	28.934	0.003	0.003	0.000	0.000	0.000	0.000
65	A	90	LEU	0	-0.048	-0.003	32.845	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	114	GLN	0	0.023	-0.002	27.863	0.001	0.001	0.000	0.000	0.000	0.000
67	A	115	ARG	1	0.895	0.925	20.982	-0.317	-0.317	0.000	0.000	0.000	0.000
68	A	116	VAL	0	0.034	0.002	27.500	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	117	PHE	0	0.047	0.038	30.730	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	118	SER	0	0.091	0.038	27.166	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	119	VAL	0	0.001	0.007	27.957	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	120	PHE	0	-0.016	-0.009	30.061	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	121	MET	0	0.018	0.009	31.035	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	122	CYS	0	-0.082	-0.028	28.419	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	123	PHE	0	0.002	-0.013	31.064	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	124	PHE	0	-0.028	-0.008	34.607	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	125	GLU	-1	-0.815	-0.922	31.810	0.085	0.085	0.000	0.000	0.000	0.000
78	A	126	ALA	0	-0.020	-0.017	33.606	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	127	ALA	0	-0.002	0.009	35.238	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	128	VAL	0	0.067	0.033	37.560	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	129	TRP	0	-0.082	-0.041	33.437	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	130	ILE	0	-0.034	-0.044	37.823	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	131	LEU	0	-0.010	0.008	40.703	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	132	GLY	0	-0.079	-0.004	42.593	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	133	GLY	0	0.046	0.024	43.616	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	134	ALA	0	-0.024	-0.011	38.505	0.001	0.001	0.000	0.000	0.000	0.000
87	A	135	PHE	0	0.050	0.003	34.604	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	136	GLY	0	0.027	0.016	40.862	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	137	ARG	1	0.789	0.871	41.543	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	138	VAL	0	0.026	0.033	44.993	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	139	GLY	0	0.052	0.029	45.231	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	140	VAL	0	-0.028	-0.033	46.285	0.003	0.003	0.000	0.000	0.000	0.000
93	A	141	ASP	-1	-0.855	-0.923	45.865	0.047	0.047	0.000	0.000	0.000	0.000
94	A	142	VAL	0	0.022	-0.003	47.177	0.000	0.000	0.000	0.000	0.000	0.000
95	A	143	THR	0	-0.086	-0.032	49.641	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	144	TYR	0	-0.011	0.004	46.312	0.000	0.000	0.000	0.000	0.000	0.000
97	A	145	ALA	0	0.052	-0.001	45.751	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	146	ILE	0	0.007	0.014	40.835	0.003	0.003	0.000	0.000	0.000	0.000
99	A	147	ALA	0	0.031	0.002	41.136	0.003	0.003	0.000	0.000	0.000	0.000
100	A	148	VAL	0	0.035	0.024	40.118	0.003	0.003	0.000	0.000	0.000	0.000
101	A	149	LEU	0	0.003	-0.003	37.140	0.005	0.005	0.000	0.000	0.000	0.000
102	A	150	MET	0	-0.048	-0.007	36.410	0.003	0.003	0.000	0.000	0.000	0.000
103	A	151	ILE	0	0.035	0.004	35.195	0.005	0.005	0.000	0.000	0.000	0.000
104	A	152	LEU	0	0.007	0.021	33.592	0.006	0.006	0.000	0.000	0.000	0.000
105	A	153	GLN	0	0.041	0.001	31.765	0.003	0.003	0.000	0.000	0.000	0.000
106	A	154	LEU	0	-0.031	0.004	30.458	0.006	0.006	0.000	0.000	0.000	0.000
107	A	155	ALA	0	0.016	0.033	30.691	0.004	0.004	0.000	0.000	0.000	0.000
108	A	156	MET	0	-0.028	-0.026	27.423	0.009	0.009	0.000	0.000	0.000	0.000
109	A	157	GLY	0	0.049	0.035	26.471	0.016	0.016	0.000	0.000	0.000	0.000
110	A	158	GLY	0	0.016	0.004	25.185	0.006	0.006	0.000	0.000	0.000	0.000
111	A	159	ILE	0	-0.010	-0.015	24.583	0.019	0.019	0.000	0.000	0.000	0.000
112	A	160	VAL	0	-0.008	-0.011	22.242	0.025	0.025	0.000	0.000	0.000	0.000
113	A	161	LEU	0	0.000	0.012	20.174	0.032	0.032	0.000	0.000	0.000	0.000
114	A	162	ILE	0	0.001	0.003	19.725	0.033	0.033	0.000	0.000	0.000	0.000
115	A	163	ILE	0	-0.014	0.000	18.894	0.033	0.033	0.000	0.000	0.000	0.000
116	A	164	LEU	0	-0.028	-0.002	15.332	0.066	0.066	0.000	0.000	0.000	0.000
117	A	165	ASP	-1	-0.874	-0.949	15.235	0.412	0.412	0.000	0.000	0.000	0.000
118	A	166	GLU	-1	-0.848	-0.901	15.841	0.441	0.441	0.000	0.000	0.000	0.000
119	A	167	LEU	0	-0.047	-0.023	12.753	0.068	0.068	0.000	0.000	0.000	0.000
120	A	168	VAL	0	-0.044	-0.028	10.842	0.184	0.184	0.000	0.000	0.000	0.000
121	A	169	SER	0	-0.043	-0.008	11.319	0.139	0.139	0.000	0.000	0.000	0.000
122	A	170	LYS	1	0.912	0.953	11.776	-0.698	-0.698	0.000	0.000	0.000	0.000
123	A	171	TRP	0	-0.074	-0.026	9.560	0.047	0.047	0.000	0.000	0.000	0.000
124	A	172	GLY	0	0.024	0.010	6.944	0.360	0.360	0.000	0.000	0.000	0.000
125	A	173	ILE	0	-0.062	-0.016	4.769	-0.145	-0.038	-0.001	-0.006	-0.100	0.000
126	A	174	GLY	0	0.042	0.017	7.610	-0.244	-0.244	0.000	0.000	0.000	0.000
127	A	175	SER	0	0.029	0.022	11.088	0.063	0.063	0.000	0.000	0.000	0.000
128	A	176	GLY	0	0.087	0.033	14.341	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	177	ILE	0	-0.013	-0.018	15.589	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	178	SER	0	-0.021	-0.026	15.722	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	179	LEU	0	0.024	0.025	11.738	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	180	PHE	0	0.032	0.005	15.175	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	181	ILE	0	-0.013	-0.003	18.439	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	182	ALA	0	0.011	0.011	16.112	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	183	ALA	0	0.020	0.034	16.310	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	184	GLY	0	0.043	0.029	17.638	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	185	VAL	0	0.003	0.009	20.853	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	186	SER	0	-0.021	-0.027	17.491	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	187	GLN	0	0.000	0.006	19.493	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	188	THR	0	-0.055	-0.028	21.099	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	189	ILE	0	0.032	0.025	21.622	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	190	LEU	0	0.032	0.016	19.261	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	191	THR	0	-0.012	-0.006	22.743	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	192	ARG	1	0.965	0.978	25.155	0.019	0.019	0.000	0.000	0.000	0.000
145	A	193	SER	0	-0.014	-0.012	25.188	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	194	LEU	0	-0.075	-0.051	22.502	0.000	0.000	0.000	0.000	0.000	0.000
147	A	195	ASN	0	0.063	0.024	25.885	0.000	0.000	0.000	0.000	0.000	0.000
148	A	196	PRO	0	0.008	-0.013	26.653	0.004	0.004	0.000	0.000	0.000	0.000
149	A	197	LEU	0	-0.014	0.017	29.764	0.001	0.001	0.000	0.000	0.000	0.000
150	A	198	THR	0	-0.026	-0.037	32.243	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	199	ASP	-1	-0.822	-0.903	34.680	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	200	PRO	0	-0.037	-0.010	37.068	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	201	ASN	0	-0.023	-0.017	36.851	0.005	0.005	0.000	0.000	0.000	0.000
154	A	202	ILE	0	-0.014	-0.013	40.918	0.001	0.001	0.000	0.000	0.000	0.000
155	A	203	ILE	0	-0.037	-0.013	42.333	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	204	ASP	-1	-0.820	-0.914	44.117	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	205	PRO	0	-0.118	-0.040	41.478	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	206	LEU	0	0.016	-0.002	43.510	0.001	0.001	0.000	0.000	0.000	0.000
159	A	207	THR	0	-0.046	-0.039	42.326	0.000	0.000	0.000	0.000	0.000	0.000
160	A	208	GLY	0	0.014	0.029	45.322	0.001	0.001	0.000	0.000	0.000	0.000
161	A	209	GLN	0	-0.029	-0.023	42.551	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	210	PRO	0	-0.021	-0.037	39.525	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	211	ALA	0	0.050	0.051	39.078	0.000	0.000	0.000	0.000	0.000	0.000
164	A	212	ILE	0	-0.049	-0.023	32.656	0.001	0.001	0.000	0.000	0.000	0.000
165	A	213	VAL	0	0.043	0.028	31.173	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	GLY	0	-0.050	-0.026	29.979	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	215	ALA	0	0.061	0.045	30.447	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	216	ILE	0	0.003	-0.017	26.646	0.000	0.000	0.000	0.000	0.000	0.000
169	A	217	PRO	0	-0.022	-0.006	28.980	0.001	0.001	0.000	0.000	0.000	0.000
170	A	218	TYR	0	0.016	0.021	31.933	0.002	0.002	0.000	0.000	0.000	0.000
171	A	219	PHE	0	0.015	0.000	32.742	0.002	0.002	0.000	0.000	0.000	0.000
172	A	220	ILE	0	0.003	-0.009	30.373	0.001	0.001	0.000	0.000	0.000	0.000
173	A	221	GLN	0	-0.026	-0.017	34.883	0.004	0.004	0.000	0.000	0.000	0.000
174	A	222	HIS	1	0.849	0.893	37.395	0.040	0.040	0.000	0.000	0.000	0.000
175	A	223	ILE	0	-0.008	0.013	37.137	0.002	0.002	0.000	0.000	0.000	0.000
176	A	224	LEU	0	-0.076	-0.024	37.080	0.001	0.001	0.000	0.000	0.000	0.000
177	A	225	LYS	1	0.882	0.943	40.870	0.041	0.041	0.000	0.000	0.000	0.000
178	A	226	GLY	0	0.031	0.023	42.517	0.002	0.002	0.000	0.000	0.000	0.000
179	A	227	ASP	-1	-0.863	-0.918	42.577	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	228	LEU	0	0.051	0.017	41.451	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	229	TRP	0	-0.108	-0.055	41.012	0.001	0.001	0.000	0.000	0.000	0.000
182	A	230	GLY	0	0.082	0.049	38.177	0.002	0.002	0.000	0.000	0.000	0.000
183	A	231	ALA	0	0.012	-0.007	36.906	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	232	ILE	0	-0.015	-0.023	37.504	0.000	0.000	0.000	0.000	0.000	0.000
185	A	233	TYR	0	-0.002	0.006	35.688	0.000	0.000	0.000	0.000	0.000	0.000
186	A	234	ARG	1	0.808	0.907	37.579	0.030	0.030	0.000	0.000	0.000	0.000
187	A	235	GLY	0	0.078	0.008	41.069	0.000	0.000	0.000	0.000	0.000	0.000
188	A	236	GLY	0	-0.014	0.010	38.725	0.000	0.000	0.000	0.000	0.000	0.000
189	A	237	SER	0	0.000	-0.007	36.258	0.002	0.002	0.000	0.000	0.000	0.000
190	A	238	ALA	0	0.019	0.006	35.677	0.001	0.001	0.000	0.000	0.000	0.000
191	A	239	PRO	0	-0.020	-0.021	31.385	0.000	0.000	0.000	0.000	0.000	0.000
192	A	240	ASP	-1	-0.702	-0.817	33.582	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	241	MET	0	-0.042	-0.010	30.904	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	242	LEU	0	-0.009	-0.019	32.827	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	243	SER	0	0.050	0.039	31.748	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	244	VAL	0	-0.001	-0.001	27.365	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	245	VAL	0	0.007	0.008	28.386	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	246	ALA	0	0.047	0.040	29.882	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	247	THR	0	-0.027	-0.029	24.981	0.002	0.002	0.000	0.000	0.000	0.000
200	A	248	ILE	0	-0.005	0.006	24.914	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	249	VAL	0	-0.005	-0.006	26.480	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	250	VAL	0	0.002	-0.016	26.932	0.000	0.000	0.000	0.000	0.000	0.000
203	A	251	PHE	0	-0.040	-0.024	18.827	0.001	0.001	0.000	0.000	0.000	0.000
204	A	252	PHE	0	0.017	0.002	23.484	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	253	ILE	0	-0.022	0.001	25.778	0.000	0.000	0.000	0.000	0.000	0.000
206	A	254	VAL	0	-0.004	-0.015	22.915	0.003	0.003	0.000	0.000	0.000	0.000
207	A	255	VAL	0	0.027	0.026	20.320	0.001	0.001	0.000	0.000	0.000	0.000
208	A	256	TYR	0	-0.005	0.004	22.825	0.001	0.001	0.000	0.000	0.000	0.000
209	A	257	PHE	0	0.010	-0.023	25.680	0.002	0.002	0.000	0.000	0.000	0.000
210	A	258	GLU	-1	-0.882	-0.946	20.329	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	259	SER	0	-0.084	-0.034	22.017	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	260	MET	0	-0.009	0.007	22.997	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	261	ARG	1	0.828	0.914	19.104	0.117	0.117	0.000	0.000	0.000	0.000
214	A	262	VAL	0	0.001	0.008	26.491	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	263	GLU	-1	-0.887	-0.941	27.531	-0.063	-0.063	0.000	0.000	0.000	0.000
216	A	264	ILE	0	-0.052	-0.016	29.266	0.006	0.006	0.000	0.000	0.000	0.000
217	A	277	TYR	0	-0.019	-0.023	25.548	0.004	0.004	0.000	0.000	0.000	0.000
218	A	278	PRO	0	0.033	0.024	22.310	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	279	ILE	0	-0.046	-0.029	25.565	0.012	0.012	0.000	0.000	0.000	0.000
220	A	280	ARG	1	0.825	0.850	19.600	0.034	0.034	0.000	0.000	0.000	0.000
221	A	281	PHE	0	0.133	0.094	25.937	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	282	LEU	0	0.051	0.050	25.346	0.008	0.008	0.000	0.000	0.000	0.000
223	A	283	TYR	0	-0.102	-0.092	26.196	0.005	0.005	0.000	0.000	0.000	0.000
224	A	284	VAL	0	0.043	0.032	26.750	0.007	0.007	0.000	0.000	0.000	0.000
225	A	285	SER	0	-0.017	-0.018	23.909	0.011	0.011	0.000	0.000	0.000	0.000
226	A	286	ASN	0	0.044	0.003	23.316	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	287	ILE	0	0.008	0.021	26.290	0.002	0.002	0.000	0.000	0.000	0.000
228	A	288	PRO	0	0.019	0.009	28.758	0.001	0.001	0.000	0.000	0.000	0.000
229	A	289	ILE	0	0.036	0.021	29.291	0.002	0.002	0.000	0.000	0.000	0.000
230	A	290	ILE	0	0.010	-0.002	27.191	0.001	0.001	0.000	0.000	0.000	0.000
231	A	291	LEU	0	0.023	0.016	30.557	0.004	0.004	0.000	0.000	0.000	0.000
232	A	292	THR	0	-0.075	-0.019	33.131	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	293	PHE	0	0.012	-0.007	31.841	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	294	ALA	0	0.017	0.026	32.936	0.001	0.001	0.000	0.000	0.000	0.000
235	A	295	LEU	0	-0.019	-0.010	34.800	0.000	0.000	0.000	0.000	0.000	0.000
236	A	296	TYR	0	-0.023	-0.026	37.656	0.000	0.000	0.000	0.000	0.000	0.000
237	A	297	ALA	0	0.011	0.014	36.474	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	298	ASN	0	0.023	0.006	37.419	0.001	0.001	0.000	0.000	0.000	0.000
239	A	299	ILE	0	-0.017	-0.007	40.501	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	300	GLN	0	0.006	-0.007	40.430	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	301	LEU	0	0.002	0.013	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	302	TRP	0	-0.006	-0.041	40.938	0.000	0.000	0.000	0.000	0.000	0.000
243	A	303	ALA	0	-0.014	0.001	45.882	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	304	ARG	1	0.963	0.996	43.341	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	305	VAL	0	-0.029	-0.016	46.333	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	306	LEU	0	-0.017	-0.021	49.020	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	307	ASP	-1	-0.813	-0.887	51.202	0.018	0.018	0.000	0.000	0.000	0.000
248	A	308	ARG	1	0.849	0.929	51.456	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	309	LEU	0	-0.043	-0.037	51.640	0.002	0.002	0.000	0.000	0.000	0.000
250	A	310	GLY	0	0.009	0.023	54.535	0.000	0.000	0.000	0.000	0.000	0.000
251	A	311	HIS	0	0.040	0.025	56.403	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	312	PRO	0	0.057	0.026	53.895	0.001	0.001	0.000	0.000	0.000	0.000
253	A	313	TRP	0	-0.040	-0.011	53.005	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	314	LEU	0	0.009	0.006	47.450	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	315	GLY	0	-0.001	-0.019	50.513	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	316	ARG	1	0.831	0.918	51.792	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	317	PHE	0	0.003	0.006	45.427	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	318	ASP	-1	-0.870	-0.932	51.593	0.013	0.013	0.000	0.000	0.000	0.000
259	A	319	PRO	0	-0.006	-0.004	52.460	0.001	0.001	0.000	0.000	0.000	0.000
260	A	320	THR	0	-0.014	-0.017	53.905	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	321	THR	0	0.012	-0.008	50.463	0.001	0.001	0.000	0.000	0.000	0.000
262	A	322	GLY	0	-0.009	0.019	49.614	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	323	SER	0	-0.030	-0.027	46.539	0.001	0.001	0.000	0.000	0.000	0.000
264	A	324	PRO	0	0.024	0.018	47.061	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	325	ILE	0	-0.029	-0.007	46.966	0.001	0.001	0.000	0.000	0.000	0.000
266	A	326	SER	0	0.022	-0.006	49.909	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	327	GLY	0	0.008	-0.003	51.753	0.001	0.001	0.000	0.000	0.000	0.000
268	A	328	PHE	0	-0.007	0.003	46.282	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	329	VAL	0	0.052	0.014	45.276	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	330	LEU	0	-0.022	-0.008	45.588	0.000	0.000	0.000	0.000	0.000	0.000
271	A	331	TYR	0	-0.069	-0.025	46.065	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	332	VAL	0	0.001	0.010	40.902	0.000	0.000	0.000	0.000	0.000	0.000
273	A	333	ILE	0	-0.001	-0.010	37.459	0.000	0.000	0.000	0.000	0.000	0.000
274	A	334	PRO	0	-0.036	0.009	39.470	0.000	0.000	0.000	0.000	0.000	0.000
275	A	335	PRO	0	0.016	-0.008	40.503	0.000	0.000	0.000	0.000	0.000	0.000
276	A	336	ARG	1	0.854	0.920	32.097	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	337	ASN	0	-0.011	-0.023	39.156	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	338	ILE	0	0.049	0.040	40.082	0.001	0.001	0.000	0.000	0.000	0.000
279	A	339	PHE	0	0.021	-0.001	41.956	0.000	0.000	0.000	0.000	0.000	0.000
280	A	340	SER	0	0.100	0.054	43.065	0.001	0.001	0.000	0.000	0.000	0.000
281	A	341	VAL	0	-0.089	-0.037	42.060	0.002	0.002	0.000	0.000	0.000	0.000
282	A	342	ILE	0	-0.055	-0.021	45.170	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	343	ASP	-1	-0.901	-0.952	47.938	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	344	ASN	0	-0.072	-0.056	48.712	0.001	0.001	0.000	0.000	0.000	0.000
285	A	345	PRO	0	0.054	0.038	47.512	0.001	0.001	0.000	0.000	0.000	0.000
286	A	346	VAL	0	0.013	0.002	47.825	0.000	0.000	0.000	0.000	0.000	0.000
287	A	347	ARG	1	0.942	0.964	46.779	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	348	ALA	0	0.034	0.034	43.816	0.001	0.001	0.000	0.000	0.000	0.000
289	A	349	ILE	0	0.019	0.004	43.507	0.000	0.000	0.000	0.000	0.000	0.000
290	A	350	VAL	0	-0.010	0.009	45.050	0.001	0.001	0.000	0.000	0.000	0.000
291	A	351	TYR	0	0.046	0.030	37.040	0.000	0.000	0.000	0.000	0.000	0.000
292	A	352	LEU	0	-0.025	-0.003	39.049	0.001	0.001	0.000	0.000	0.000	0.000
293	A	353	ILE	0	-0.010	-0.017	40.696	0.000	0.000	0.000	0.000	0.000	0.000
294	A	354	LEU	0	-0.007	-0.007	42.265	0.001	0.001	0.000	0.000	0.000	0.000
295	A	355	THR	0	0.043	0.020	36.321	0.003	0.003	0.000	0.000	0.000	0.000
296	A	356	VAL	0	0.037	0.030	37.850	0.002	0.002	0.000	0.000	0.000	0.000
297	A	357	ILE	0	-0.053	-0.014	38.999	0.002	0.002	0.000	0.000	0.000	0.000
298	A	358	PHE	0	0.047	-0.009	38.773	0.003	0.003	0.000	0.000	0.000	0.000
299	A	359	SER	0	-0.024	-0.002	34.746	0.004	0.004	0.000	0.000	0.000	0.000
300	A	360	LEU	0	-0.013	-0.021	35.976	0.002	0.002	0.000	0.000	0.000	0.000
301	A	361	LEU	0	-0.034	0.000	38.137	0.001	0.001	0.000	0.000	0.000	0.000
302	A	362	PHE	0	0.033	-0.006	34.587	0.003	0.003	0.000	0.000	0.000	0.000
303	A	363	GLY	0	-0.023	-0.007	33.541	0.004	0.004	0.000	0.000	0.000	0.000
304	A	364	TYR	0	-0.045	-0.048	34.449	0.001	0.001	0.000	0.000	0.000	0.000
305	A	365	LEU	0	0.003	0.029	36.748	0.002	0.002	0.000	0.000	0.000	0.000
306	A	366	TRP	0	0.029	-0.005	27.511	0.003	0.003	0.000	0.000	0.000	0.000
307	A	367	VAL	0	-0.105	-0.045	31.526	0.004	0.004	0.000	0.000	0.000	0.000
308	A	368	GLU	-1	-0.776	-0.903	33.238	0.026	0.026	0.000	0.000	0.000	0.000
309	A	369	LEU	0	-0.086	-0.016	34.543	0.002	0.002	0.000	0.000	0.000	0.000
310	A	370	THR	0	0.002	-0.005	28.773	0.007	0.007	0.000	0.000	0.000	0.000
311	A	371	GLY	0	0.002	0.015	29.349	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	372	LEU	0	-0.084	-0.066	27.675	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	373	ASP	-1	-0.766	-0.854	31.432	0.029	0.029	0.000	0.000	0.000	0.000
314	A	374	ALA	0	0.102	0.055	33.598	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	375	ARG	1	0.864	0.927	23.462	-0.059	-0.059	0.000	0.000	0.000	0.000
316	A	376	SER	0	0.001	-0.017	31.087	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	377	ILE	0	-0.022	0.012	32.262	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	378	ALA	0	0.019	0.010	28.844	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	379	ARG	1	0.919	0.961	28.951	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	388	ILE	0	0.050	0.011	47.275	0.000	0.000	0.000	0.000	0.000	0.000
321	A	389	PRO	0	-0.043	-0.035	44.554	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	390	GLY	0	0.080	0.023	44.760	0.001	0.001	0.000	0.000	0.000	0.000
323	A	391	PHE	0	0.059	0.030	47.059	0.000	0.000	0.000	0.000	0.000	0.000
324	A	392	ARG	1	0.959	0.972	45.486	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	393	ARG	1	0.922	0.970	39.153	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	394	ASP	-1	-0.870	-0.912	40.822	0.018	0.018	0.000	0.000	0.000	0.000
327	A	395	PRO	0	0.057	0.034	40.673	0.002	0.002	0.000	0.000	0.000	0.000
328	A	396	ARG	1	0.791	0.888	36.251	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	397	THR	0	-0.006	-0.041	32.990	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	398	LEU	0	0.022	0.031	35.853	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	399	GLU	-1	-0.858	-0.892	38.282	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	400	LYS	1	0.748	0.872	33.758	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	401	VAL	0	0.138	0.100	35.709	0.002	0.002	0.000	0.000	0.000	0.000
334	A	402	LEU	0	0.009	-0.050	30.496	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	403	GLN	0	-0.015	-0.030	34.191	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	404	ARG	1	0.844	0.926	36.509	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	405	TYR	0	0.016	-0.002	38.982	0.000	0.000	0.000	0.000	0.000	0.000
338	A	406	ILE	0	-0.003	0.047	35.595	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	407	PRO	0	-0.117	-0.030	33.126	0.002	0.002	0.000	0.000	0.000	0.000
340	A	408	TYR	0	0.088	0.013	36.057	0.001	0.001	0.000	0.000	0.000	0.000
341	A	409	VAL	0	-0.039	-0.013	30.843	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	410	THR	0	0.058	0.032	32.878	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	411	PHE	0	0.012	0.017	34.087	0.002	0.002	0.000	0.000	0.000	0.000
344	A	412	TRP	0	0.080	0.013	34.555	0.000	0.000	0.000	0.000	0.000	0.000
345	A	413	GLY	0	-0.010	0.020	30.977	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	414	SER	0	-0.018	-0.026	30.545	0.006	0.006	0.000	0.000	0.000	0.000
347	A	415	LEU	0	-0.030	-0.002	33.214	0.000	0.000	0.000	0.000	0.000	0.000
348	A	416	THR	0	-0.016	-0.027	31.596	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	417	VAL	0	0.003	0.012	28.066	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	418	ALA	0	0.027	0.016	30.737	0.000	0.000	0.000	0.000	0.000	0.000
351	A	419	LEU	0	0.021	0.001	33.737	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	420	ILE	0	-0.042	-0.024	29.118	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	421	ALA	0	-0.017	0.005	30.598	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	422	VAL	0	-0.009	-0.017	31.575	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	423	LEU	0	0.007	-0.006	35.194	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	424	ALA	0	-0.002	0.009	30.576	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	425	ASP	-1	-0.781	-0.890	32.534	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	426	PHE	0	-0.060	-0.026	34.230	0.000	0.000	0.000	0.000	0.000	0.000
359	A	427	LEU	0	-0.042	-0.023	33.913	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	428	GLY	0	0.033	0.043	34.276	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	429	ALA	0	-0.038	-0.019	28.953	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	430	LEU	0	-0.026	-0.019	26.834	0.006	0.006	0.000	0.000	0.000	0.000
363	A	431	GLY	0	-0.024	-0.026	25.092	0.005	0.005	0.000	0.000	0.000	0.000
364	A	432	THR	0	0.009	0.010	25.756	0.011	0.011	0.000	0.000	0.000	0.000
365	A	433	GLY	0	0.083	0.052	27.816	0.004	0.004	0.000	0.000	0.000	0.000
366	A	434	THR	0	0.031	0.001	26.992	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	435	GLY	0	0.031	0.018	24.527	0.003	0.003	0.000	0.000	0.000	0.000
368	A	436	ILE	0	-0.003	0.008	22.732	0.000	0.000	0.000	0.000	0.000	0.000
369	A	437	LEU	0	0.009	0.012	22.174	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	438	LEU	0	-0.034	-0.010	21.983	0.001	0.001	0.000	0.000	0.000	0.000
371	A	439	THR	0	0.012	-0.009	17.552	0.008	0.008	0.000	0.000	0.000	0.000
372	A	440	VAL	0	-0.018	-0.007	17.467	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	441	GLY	0	0.074	0.055	17.895	-0.015	-0.015	0.000	0.000	0.000	0.000
374	A	442	ILE	0	-0.086	-0.045	14.435	0.000	0.000	0.000	0.000	0.000	0.000
375	A	443	LEU	0	0.021	-0.010	12.845	0.001	0.001	0.000	0.000	0.000	0.000
376	A	444	TYR	0	0.005	0.015	13.354	-0.058	-0.058	0.000	0.000	0.000	0.000
377	A	445	ARG	1	0.944	0.953	14.981	-0.058	-0.058	0.000	0.000	0.000	0.000
378	A	446	PHE	0	-0.005	0.011	6.400	0.007	0.007	0.000	0.000	0.000	0.000
379	A	447	TYR	0	-0.004	-0.004	10.380	-0.067	-0.067	0.000	0.000	0.000	0.000
380	A	448	GLU	-1	-0.801	-0.868	11.465	-0.106	-0.106	0.000	0.000	0.000	0.000
381	A	449	GLU	-1	-0.862	-0.934	10.502	0.132	0.132	0.000	0.000	0.000	0.000
382	A	450	ILE	0	-0.005	0.009	5.931	-0.030	-0.030	0.000	0.000	0.000	0.000
383	A	451	ALA	0	0.005	0.008	9.025	-0.073	-0.073	0.000	0.000	0.000	0.000
384	A	452	ARG	1	0.802	0.884	11.670	0.047	0.047	0.000	0.000	0.000	0.000
385	A	453	GLU	-1	-0.801	-0.857	5.840	-0.506	-0.506	0.000	0.000	0.000	0.000
386	A	454	GLN	0	0.033	0.005	6.498	0.012	0.012	0.000	0.000	0.000	0.000
387	A	455	ILE	0	-0.061	-0.020	10.830	0.050	0.050	0.000	0.000	0.000	0.000
388	A	456	THR	0	-0.059	-0.058	12.979	0.061	0.061	0.000	0.000	0.000	0.000
389	A	457	GLU	-1	-0.935	-0.956	10.401	-0.350	-0.350	0.000	0.000	0.000	0.000
390	A	458	MET	0	0.043	0.023	12.460	0.052	0.052	0.000	0.000	0.000	0.000
391	A	459	PHE	0	-0.029	-0.011	15.665	0.036	0.036	0.000	0.000	0.000	0.000
392	A	460	PRO	0	-0.030	-0.015	15.618	0.016	0.016	0.000	0.000	0.000	0.000
393	A	461	ALA	0	0.011	-0.010	17.932	0.012	0.012	0.000	0.000	0.000	0.000
394	A	462	LEU	0	0.056	0.030	19.540	0.004	0.004	0.000	0.000	0.000	0.000
395	A	463	ARG	1	0.968	0.989	21.446	-0.015	-0.015	0.000	0.000	0.000	0.000
396	A	464	LYS	1	0.914	0.954	20.017	0.015	0.015	0.000	0.000	0.000	0.000
397	A	465	LEU	0	0.012	0.012	22.873	0.005	0.005	0.000	0.000	0.000	0.000
398	A	466	PHE	0	-0.022	-0.026	25.559	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	467	GLY	0	-0.079	-0.009	27.542	0.005	0.005	0.000	0.000	0.000	0.000
400	A	468	ALA	0	0.000	-0.009	29.227	0.003	0.003	0.000	0.000	0.000	0.000
401	A	469	GLY	0	-0.003	-0.005	29.033	0.003	0.003	0.000	0.000	0.000	0.000
402	A	470	THR	0	-0.023	0.018	27.779	-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:26:LEU)