FMO DATABASE

FMODB ID: 87N9Y

Calculation Name: 3MP7-A-Xray547

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: 2025-10-04

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	410
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6572860.313977
FMO2-HF: Nuclear repulsion	6416984.825434
FMO2-HF: Total energy	-155875.488543
FMO2-MP2: Total energy	-156340.334752

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.
-38.222	-30.779	6.652	-5.364	-8.732	-0.044

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 : 1 / q_Mulliken : 0.874 / q_NPA : 0.929

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	-0.780	-0.882	3.875	-34.522	-32.239	-0.003	-0.946	-1.334	-0.002
4	A	29	ARG	1	0.886	0.928	1.833	50.805	52.942	3.894	-2.593	-3.438	-0.029
5	A	30	PHE	0	0.059	0.015	2.268	1.743	4.489	2.761	-1.776	-3.731	-0.013
6	A	31	MET	0	-0.036	-0.002	4.092	8.753	9.030	0.000	-0.049	-0.229	0.000
7	A	32	TRP	0	0.077	0.036	6.533	4.654	4.654	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.014	0.003	7.450	2.457	2.457	0.000	0.000	0.000	0.000
9	A	34	GLY	0	0.015	0.017	7.835	2.937	2.937	0.000	0.000	0.000	0.000
10	A	35	VAL	0	0.000	-0.006	9.165	2.639	2.639	0.000	0.000	0.000	0.000
11	A	36	ALA	0	0.033	0.016	11.784	2.013	2.013	0.000	0.000	0.000	0.000
12	A	37	LEU	0	-0.002	0.003	11.887	1.699	1.699	0.000	0.000	0.000	0.000
13	A	38	ILE	0	-0.009	-0.005	12.630	1.461	1.461	0.000	0.000	0.000	0.000
14	A	39	LEU	0	-0.005	0.004	15.671	1.190	1.190	0.000	0.000	0.000	0.000
15	A	40	TYR	0	0.046	0.011	17.054	1.236	1.236	0.000	0.000	0.000	0.000
16	A	41	TYR	0	-0.068	-0.061	15.999	0.669	0.669	0.000	0.000	0.000	0.000
17	A	42	VAL	0	0.036	0.023	19.821	0.659	0.659	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.022	-0.015	20.849	0.712	0.712	0.000	0.000	0.000	0.000
19	A	44	ALA	0	-0.022	-0.020	22.701	0.610	0.610	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.993	-0.985	24.133	-11.716	-11.716	0.000	0.000	0.000	0.000
21	A	46	ILE	0	-0.009	0.000	25.861	0.546	0.546	0.000	0.000	0.000	0.000
22	A	47	PRO	0	-0.005	-0.008	28.247	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	48	VAL	0	-0.034	-0.012	31.577	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	49	TYR	0	0.011	-0.014	33.974	0.206	0.206	0.000	0.000	0.000	0.000
25	A	50	GLY	0	0.006	-0.004	36.913	0.171	0.171	0.000	0.000	0.000	0.000
26	A	51	ILE	0	0.034	0.006	35.176	0.177	0.177	0.000	0.000	0.000	0.000
27	A	52	PRO	0	-0.049	-0.008	39.112	0.070	0.070	0.000	0.000	0.000	0.000
28	A	53	GLU	-1	-0.860	-0.911	40.320	-7.235	-7.235	0.000	0.000	0.000	0.000
29	A	54	ARG	1	0.829	0.902	39.225	6.968	6.968	0.000	0.000	0.000	0.000
30	A	55	ILE	0	-0.003	0.003	34.824	0.060	0.060	0.000	0.000	0.000	0.000
31	A	56	GLN	0	-0.040	-0.029	38.890	0.119	0.119	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.755	-0.857	32.794	-9.674	-9.674	0.000	0.000	0.000	0.000
33	A	58	TYR	0	0.012	0.014	36.162	0.258	0.258	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.041	-0.011	30.371	0.100	0.100	0.000	0.000	0.000	0.000
35	A	60	GLN	0	0.004	-0.007	33.072	-0.276	-0.276	0.000	0.000	0.000	0.000
36	A	61	PHE	0	-0.006	0.012	30.670	0.009	0.009	0.000	0.000	0.000	0.000
37	A	62	LEU	0	0.044	-0.008	30.822	-0.374	-0.374	0.000	0.000	0.000	0.000
38	A	63	ARG	1	0.753	0.865	28.324	10.115	10.115	0.000	0.000	0.000	0.000
39	A	64	VAL	0	-0.040	-0.020	26.069	-0.407	-0.407	0.000	0.000	0.000	0.000
40	A	65	VAL	0	-0.030	-0.016	24.904	-0.510	-0.510	0.000	0.000	0.000	0.000
41	A	66	LEU	0	0.004	-0.002	25.481	-0.384	-0.384	0.000	0.000	0.000	0.000
42	A	67	ALA	0	0.011	0.022	22.555	-0.241	-0.241	0.000	0.000	0.000	0.000
43	A	68	GLY	0	0.047	0.022	23.520	0.522	0.522	0.000	0.000	0.000	0.000
44	A	69	ARG	1	0.928	0.968	25.076	11.092	11.092	0.000	0.000	0.000	0.000
45	A	70	ASN	0	0.008	0.012	27.674	0.269	0.269	0.000	0.000	0.000	0.000
46	A	71	GLY	0	0.015	0.004	31.461	0.011	0.011	0.000	0.000	0.000	0.000
47	A	72	SER	0	-0.036	-0.016	27.703	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	73	ILE	0	0.049	0.008	26.225	0.225	0.225	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.006	0.006	22.552	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	75	THR	0	0.012	0.008	27.112	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	76	LEU	0	-0.007	0.003	29.291	0.233	0.233	0.000	0.000	0.000	0.000
52	A	77	GLY	0	0.010	0.011	25.382	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	78	ILE	0	-0.016	-0.016	21.781	-0.113	-0.113	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.013	0.020	25.008	0.075	0.075	0.000	0.000	0.000	0.000
55	A	80	PRO	0	0.033	0.019	27.536	0.041	0.041	0.000	0.000	0.000	0.000
56	A	81	ILE	0	-0.037	-0.028	22.044	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	82	VAL	0	-0.015	-0.007	25.637	0.067	0.067	0.000	0.000	0.000	0.000
58	A	83	THR	0	-0.026	-0.036	27.497	0.152	0.152	0.000	0.000	0.000	0.000
59	A	84	ALA	0	-0.022	-0.015	28.403	0.250	0.250	0.000	0.000	0.000	0.000
60	A	85	GLY	0	0.006	-0.003	27.364	0.131	0.131	0.000	0.000	0.000	0.000
61	A	86	ILE	0	-0.015	-0.002	28.239	0.100	0.100	0.000	0.000	0.000	0.000
62	A	87	ILE	0	0.034	0.020	31.338	0.221	0.221	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.110	-0.051	28.404	0.150	0.150	0.000	0.000	0.000	0.000
64	A	89	GLN	0	-0.087	-0.046	29.019	-0.499	-0.499	0.000	0.000	0.000	0.000
65	A	90	LEU	-1	-0.949	-0.953	32.695	-8.442	-8.442	0.000	0.000	0.000	0.000
66	A	114	GLN	0	0.037	0.004	27.370	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	115	ARG	1	0.941	0.959	20.852	14.065	14.065	0.000	0.000	0.000	0.000
68	A	116	VAL	0	0.016	-0.004	26.824	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	117	PHE	0	0.040	0.035	30.211	0.243	0.243	0.000	0.000	0.000	0.000
70	A	118	SER	0	0.089	0.040	26.786	0.082	0.082	0.000	0.000	0.000	0.000
71	A	119	VAL	0	-0.020	-0.003	27.680	0.049	0.049	0.000	0.000	0.000	0.000
72	A	120	PHE	0	-0.010	-0.005	29.803	0.227	0.227	0.000	0.000	0.000	0.000
73	A	121	MET	0	0.026	0.019	30.955	0.299	0.299	0.000	0.000	0.000	0.000
74	A	122	CYS	0	-0.078	-0.027	28.482	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	123	PHE	0	-0.004	-0.015	31.192	0.124	0.124	0.000	0.000	0.000	0.000
76	A	124	PHE	0	-0.015	0.000	34.743	0.265	0.265	0.000	0.000	0.000	0.000
77	A	125	GLU	-1	-0.816	-0.923	31.929	-9.660	-9.660	0.000	0.000	0.000	0.000
78	A	126	ALA	0	-0.015	-0.014	34.023	0.136	0.136	0.000	0.000	0.000	0.000
79	A	127	ALA	0	0.004	0.013	35.718	0.201	0.201	0.000	0.000	0.000	0.000
80	A	128	VAL	0	0.054	0.022	37.951	0.223	0.223	0.000	0.000	0.000	0.000
81	A	129	TRP	0	-0.064	-0.041	33.725	0.118	0.118	0.000	0.000	0.000	0.000
82	A	130	ILE	0	-0.044	-0.034	38.350	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	131	LEU	0	-0.009	0.000	41.280	0.192	0.192	0.000	0.000	0.000	0.000
84	A	132	GLY	0	-0.037	-0.002	42.997	0.196	0.196	0.000	0.000	0.000	0.000
85	A	133	GLY	0	0.002	0.000	44.202	0.018	0.018	0.000	0.000	0.000	0.000
86	A	134	ALA	0	-0.011	-0.008	39.002	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	135	PHE	0	0.077	0.029	34.444	-0.152	-0.152	0.000	0.000	0.000	0.000
88	A	136	GLY	0	0.020	0.016	40.702	0.080	0.080	0.000	0.000	0.000	0.000
89	A	137	ARG	1	0.791	0.888	42.303	7.205	7.205	0.000	0.000	0.000	0.000
90	A	138	VAL	0	0.029	0.021	45.875	-0.134	-0.134	0.000	0.000	0.000	0.000
91	A	139	GLY	0	0.024	0.002	47.969	0.121	0.121	0.000	0.000	0.000	0.000
92	A	140	VAL	0	-0.072	-0.039	50.588	0.105	0.105	0.000	0.000	0.000	0.000
93	A	141	ASP	-1	-0.771	-0.856	50.310	-6.376	-6.376	0.000	0.000	0.000	0.000
94	A	142	VAL	0	-0.012	0.002	50.574	0.045	0.045	0.000	0.000	0.000	0.000
95	A	143	THR	0	0.010	-0.008	48.684	0.037	0.037	0.000	0.000	0.000	0.000
96	A	144	TYR	0	-0.065	-0.038	43.408	-0.178	-0.178	0.000	0.000	0.000	0.000
97	A	145	ALA	0	0.019	0.003	46.791	0.012	0.012	0.000	0.000	0.000	0.000
98	A	146	ILE	0	0.011	-0.003	41.698	-0.152	-0.152	0.000	0.000	0.000	0.000
99	A	147	ALA	0	0.046	0.017	41.595	-0.218	-0.218	0.000	0.000	0.000	0.000
100	A	148	VAL	0	0.027	0.011	40.665	-0.211	-0.211	0.000	0.000	0.000	0.000
101	A	149	LEU	0	0.000	0.001	37.694	-0.190	-0.190	0.000	0.000	0.000	0.000
102	A	150	MET	0	-0.031	0.006	36.870	-0.317	-0.317	0.000	0.000	0.000	0.000
103	A	151	ILE	0	0.018	0.007	35.687	-0.301	-0.301	0.000	0.000	0.000	0.000
104	A	152	LEU	0	0.001	0.016	34.085	-0.268	-0.268	0.000	0.000	0.000	0.000
105	A	153	GLN	0	0.039	0.001	32.451	-0.056	-0.056	0.000	0.000	0.000	0.000
106	A	154	LEU	0	-0.017	-0.001	30.996	-0.385	-0.385	0.000	0.000	0.000	0.000
107	A	155	ALA	0	0.007	0.022	30.817	-0.277	-0.277	0.000	0.000	0.000	0.000
108	A	156	MET	0	-0.037	-0.022	28.290	-0.260	-0.260	0.000	0.000	0.000	0.000
109	A	157	GLY	0	0.031	0.022	27.033	-0.521	-0.521	0.000	0.000	0.000	0.000
110	A	158	GLY	0	0.046	0.018	25.891	-0.447	-0.447	0.000	0.000	0.000	0.000
111	A	159	ILE	0	-0.018	-0.017	24.873	-0.558	-0.558	0.000	0.000	0.000	0.000
112	A	160	VAL	0	-0.021	-0.016	22.629	-0.571	-0.571	0.000	0.000	0.000	0.000
113	A	161	LEU	0	-0.002	0.008	20.670	-0.951	-0.951	0.000	0.000	0.000	0.000
114	A	162	ILE	0	-0.004	0.000	20.107	-0.700	-0.700	0.000	0.000	0.000	0.000
115	A	163	ILE	0	-0.032	-0.013	19.101	-0.592	-0.592	0.000	0.000	0.000	0.000
116	A	164	LEU	0	-0.025	-0.008	15.592	-1.029	-1.029	0.000	0.000	0.000	0.000
117	A	165	ASP	-1	-0.855	-0.934	15.404	-18.892	-18.892	0.000	0.000	0.000	0.000
118	A	166	GLU	-1	-0.869	-0.928	15.466	-16.938	-16.938	0.000	0.000	0.000	0.000
119	A	167	LEU	0	-0.051	-0.018	12.620	-0.882	-0.882	0.000	0.000	0.000	0.000
120	A	168	VAL	0	-0.035	-0.029	10.818	-2.185	-2.185	0.000	0.000	0.000	0.000
121	A	169	SER	0	-0.029	-0.008	10.777	-2.307	-2.307	0.000	0.000	0.000	0.000
122	A	170	LYS	1	0.920	0.959	11.176	20.427	20.427	0.000	0.000	0.000	0.000
123	A	171	TRP	0	-0.046	-0.014	9.157	0.308	0.308	0.000	0.000	0.000	0.000
124	A	172	GLY	0	-0.021	-0.004	6.870	-2.948	-2.948	0.000	0.000	0.000	0.000
125	A	173	ILE	0	-0.065	-0.037	5.420	-2.841	-2.841	0.000	0.000	0.000	0.000
126	A	174	GLY	0	0.052	0.028	7.766	1.634	1.634	0.000	0.000	0.000	0.000
127	A	175	SER	0	0.039	0.021	11.387	0.655	0.655	0.000	0.000	0.000	0.000
128	A	176	GLY	0	0.073	0.032	14.403	-0.298	-0.298	0.000	0.000	0.000	0.000
129	A	177	ILE	0	0.011	0.000	15.857	0.450	0.450	0.000	0.000	0.000	0.000
130	A	178	SER	0	-0.050	-0.031	15.484	0.136	0.136	0.000	0.000	0.000	0.000
131	A	179	LEU	0	-0.002	0.002	12.061	0.208	0.208	0.000	0.000	0.000	0.000
132	A	180	PHE	0	0.038	-0.004	15.522	0.387	0.387	0.000	0.000	0.000	0.000
133	A	181	ILE	0	0.004	0.011	18.794	0.556	0.556	0.000	0.000	0.000	0.000
134	A	182	ALA	0	0.029	0.019	16.154	0.461	0.461	0.000	0.000	0.000	0.000
135	A	183	ALA	0	0.008	0.024	16.261	0.371	0.371	0.000	0.000	0.000	0.000
136	A	184	GLY	0	0.031	0.020	17.729	0.471	0.471	0.000	0.000	0.000	0.000
137	A	185	VAL	0	-0.004	0.005	21.086	0.609	0.609	0.000	0.000	0.000	0.000
138	A	186	SER	0	-0.015	-0.022	17.706	0.300	0.300	0.000	0.000	0.000	0.000
139	A	187	GLN	0	-0.005	0.007	19.695	0.741	0.741	0.000	0.000	0.000	0.000
140	A	188	THR	0	-0.032	-0.007	21.219	0.592	0.592	0.000	0.000	0.000	0.000
141	A	189	ILE	0	0.047	0.027	22.023	0.472	0.472	0.000	0.000	0.000	0.000
142	A	190	LEU	0	0.027	0.018	19.238	0.459	0.459	0.000	0.000	0.000	0.000
143	A	191	THR	0	-0.039	-0.031	22.715	0.375	0.375	0.000	0.000	0.000	0.000
144	A	192	ARG	1	0.967	0.973	25.280	10.477	10.477	0.000	0.000	0.000	0.000
145	A	193	SER	0	-0.001	0.004	24.898	0.403	0.403	0.000	0.000	0.000	0.000
146	A	194	LEU	0	-0.053	-0.038	22.326	0.351	0.351	0.000	0.000	0.000	0.000
147	A	195	ASN	0	0.063	0.032	25.917	0.046	0.046	0.000	0.000	0.000	0.000
148	A	196	PRO	0	-0.008	-0.018	26.361	0.331	0.331	0.000	0.000	0.000	0.000
149	A	197	LEU	0	-0.024	0.008	29.509	0.258	0.258	0.000	0.000	0.000	0.000
150	A	198	THR	0	0.013	-0.020	32.058	-0.059	-0.059	0.000	0.000	0.000	0.000
151	A	199	ASP	-1	-0.862	-0.917	33.915	-8.886	-8.886	0.000	0.000	0.000	0.000
152	A	200	PRO	0	-0.045	-0.018	36.028	0.213	0.213	0.000	0.000	0.000	0.000
153	A	201	ASN	0	-0.042	-0.030	38.859	0.038	0.038	0.000	0.000	0.000	0.000
154	A	202	ILE	0	-0.022	-0.004	40.561	0.129	0.129	0.000	0.000	0.000	0.000
155	A	203	ILE	0	-0.030	-0.006	43.727	0.193	0.193	0.000	0.000	0.000	0.000
156	A	204	ASP	-1	-0.775	-0.882	43.223	-6.796	-6.796	0.000	0.000	0.000	0.000
157	A	205	PRO	0	-0.031	-0.014	41.538	0.085	0.085	0.000	0.000	0.000	0.000
158	A	206	LEU	0	-0.023	-0.013	43.733	0.083	0.083	0.000	0.000	0.000	0.000
159	A	207	THR	0	-0.113	-0.067	42.519	-0.062	-0.062	0.000	0.000	0.000	0.000
160	A	208	GLY	0	0.005	0.008	45.485	0.016	0.016	0.000	0.000	0.000	0.000
161	A	209	GLN	0	-0.058	-0.038	42.231	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	210	PRO	0	-0.013	-0.022	39.270	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	211	ALA	0	0.043	0.036	38.838	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	212	ILE	0	-0.022	-0.007	32.344	-0.096	-0.096	0.000	0.000	0.000	0.000
165	A	213	VAL	0	0.034	0.026	30.835	0.048	0.048	0.000	0.000	0.000	0.000
166	A	214	GLY	0	-0.022	-0.007	29.615	-0.088	-0.088	0.000	0.000	0.000	0.000
167	A	215	ALA	0	0.053	0.024	30.325	0.206	0.206	0.000	0.000	0.000	0.000
168	A	216	ILE	0	-0.001	-0.012	26.429	0.244	0.244	0.000	0.000	0.000	0.000
169	A	217	PRO	0	-0.011	-0.007	28.637	0.217	0.217	0.000	0.000	0.000	0.000
170	A	218	TYR	0	0.017	0.015	31.588	0.310	0.310	0.000	0.000	0.000	0.000
171	A	219	PHE	0	0.009	-0.006	32.686	0.279	0.279	0.000	0.000	0.000	0.000
172	A	220	ILE	0	-0.006	-0.004	30.275	0.230	0.230	0.000	0.000	0.000	0.000
173	A	221	GLN	0	-0.004	-0.008	34.730	0.165	0.165	0.000	0.000	0.000	0.000
174	A	222	HIS	1	0.820	0.901	37.158	7.679	7.679	0.000	0.000	0.000	0.000
175	A	223	ILE	0	0.004	0.007	36.508	0.211	0.211	0.000	0.000	0.000	0.000
176	A	224	LEU	0	-0.052	-0.021	36.662	0.132	0.132	0.000	0.000	0.000	0.000
177	A	225	LYS	1	0.867	0.942	40.461	7.240	7.240	0.000	0.000	0.000	0.000
178	A	226	GLY	0	0.005	0.017	42.556	0.149	0.149	0.000	0.000	0.000	0.000
179	A	227	ASP	-1	-0.817	-0.915	42.471	-6.908	-6.908	0.000	0.000	0.000	0.000
180	A	228	LEU	0	0.018	0.008	40.952	-0.181	-0.181	0.000	0.000	0.000	0.000
181	A	229	TRP	0	-0.055	-0.008	41.297	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	230	GLY	0	0.059	0.029	38.369	0.032	0.032	0.000	0.000	0.000	0.000
183	A	231	ALA	0	-0.011	-0.023	37.021	-0.219	-0.219	0.000	0.000	0.000	0.000
184	A	232	ILE	0	-0.034	-0.020	37.534	-0.088	-0.088	0.000	0.000	0.000	0.000
185	A	233	TYR	0	-0.005	-0.010	35.443	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	234	ARG	1	0.927	0.983	37.736	6.788	6.788	0.000	0.000	0.000	0.000
187	A	235	GLY	0	0.031	-0.002	40.911	0.039	0.039	0.000	0.000	0.000	0.000
188	A	236	GLY	0	0.038	0.032	38.775	0.039	0.039	0.000	0.000	0.000	0.000
189	A	237	SER	0	-0.043	-0.010	36.185	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	238	ALA	0	0.033	0.006	35.899	0.213	0.213	0.000	0.000	0.000	0.000
191	A	239	PRO	0	-0.013	-0.024	31.573	0.059	0.059	0.000	0.000	0.000	0.000
192	A	240	ASP	-1	-0.766	-0.863	33.721	-8.615	-8.615	0.000	0.000	0.000	0.000
193	A	241	MET	0	-0.041	-0.021	30.848	-0.409	-0.409	0.000	0.000	0.000	0.000
194	A	242	LEU	0	0.000	-0.002	32.807	-0.176	-0.176	0.000	0.000	0.000	0.000
195	A	243	SER	0	0.019	0.004	31.808	-0.318	-0.318	0.000	0.000	0.000	0.000
196	A	244	VAL	0	0.005	0.009	27.309	-0.395	-0.395	0.000	0.000	0.000	0.000
197	A	245	VAL	0	0.000	-0.003	28.502	-0.345	-0.345	0.000	0.000	0.000	0.000
198	A	246	ALA	0	0.029	0.016	30.114	-0.201	-0.201	0.000	0.000	0.000	0.000
199	A	247	THR	0	-0.049	-0.054	25.070	-0.230	-0.230	0.000	0.000	0.000	0.000
200	A	248	ILE	0	-0.020	-0.003	24.999	-0.395	-0.395	0.000	0.000	0.000	0.000
201	A	249	VAL	0	-0.003	-0.002	26.385	-0.211	-0.211	0.000	0.000	0.000	0.000
202	A	250	VAL	0	0.008	-0.003	27.131	-0.092	-0.092	0.000	0.000	0.000	0.000
203	A	251	PHE	0	-0.010	0.000	18.803	-0.247	-0.247	0.000	0.000	0.000	0.000
204	A	252	PHE	0	0.012	-0.005	22.863	-0.347	-0.347	0.000	0.000	0.000	0.000
205	A	253	ILE	0	-0.010	0.004	25.325	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	254	VAL	0	0.001	-0.001	23.182	0.003	0.003	0.000	0.000	0.000	0.000
207	A	255	VAL	0	0.020	0.010	20.151	-0.260	-0.260	0.000	0.000	0.000	0.000
208	A	256	TYR	0	-0.011	0.014	22.622	-0.197	-0.197	0.000	0.000	0.000	0.000
209	A	257	PHE	0	0.021	-0.014	25.470	0.050	0.050	0.000	0.000	0.000	0.000
210	A	258	GLU	-1	-0.854	-0.938	20.743	-14.928	-14.928	0.000	0.000	0.000	0.000
211	A	259	SER	0	-0.045	-0.012	22.030	-0.739	-0.739	0.000	0.000	0.000	0.000
212	A	260	MET	0	-0.068	-0.010	23.119	0.142	0.142	0.000	0.000	0.000	0.000
213	A	261	ARG	1	0.768	0.861	20.393	13.706	13.706	0.000	0.000	0.000	0.000
214	A	262	VAL	0	-0.037	-0.011	26.965	0.469	0.469	0.000	0.000	0.000	0.000
215	A	263	GLU	-1	-0.932	-0.965	27.354	-11.381	-11.381	0.000	0.000	0.000	0.000
216	A	264	ILE	-1	-0.942	-0.958	28.761	-10.324	-10.324	0.000	0.000	0.000	0.000
217	A	277	TYR	-1	-0.806	-0.899	24.919	-12.273	-12.273	0.000	0.000	0.000	0.000
218	A	278	PRO	0	-0.031	0.000	21.664	0.215	0.215	0.000	0.000	0.000	0.000
219	A	279	ILE	0	0.016	0.004	24.867	-0.061	-0.061	0.000	0.000	0.000	0.000
220	A	280	ARG	1	0.847	0.886	19.121	15.240	15.240	0.000	0.000	0.000	0.000
221	A	281	PHE	0	0.054	0.045	25.674	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	282	LEU	0	0.018	0.013	25.369	0.387	0.387	0.000	0.000	0.000	0.000
223	A	283	TYR	0	-0.084	-0.057	26.315	-0.385	-0.385	0.000	0.000	0.000	0.000
224	A	284	VAL	0	0.054	0.037	27.017	-0.285	-0.285	0.000	0.000	0.000	0.000
225	A	285	SER	0	-0.004	-0.005	24.366	-0.254	-0.254	0.000	0.000	0.000	0.000
226	A	286	ASN	0	0.028	-0.013	23.456	0.809	0.809	0.000	0.000	0.000	0.000
227	A	287	ILE	0	0.015	0.025	26.448	0.189	0.189	0.000	0.000	0.000	0.000
228	A	288	PRO	0	0.026	0.014	29.003	0.301	0.301	0.000	0.000	0.000	0.000
229	A	289	ILE	0	0.023	0.021	29.813	0.226	0.226	0.000	0.000	0.000	0.000
230	A	290	ILE	0	0.011	0.005	27.761	0.238	0.238	0.000	0.000	0.000	0.000
231	A	291	LEU	0	0.026	0.018	30.992	0.173	0.173	0.000	0.000	0.000	0.000
232	A	292	THR	0	-0.060	-0.018	33.622	0.370	0.370	0.000	0.000	0.000	0.000
233	A	293	PHE	0	0.008	-0.007	32.109	0.237	0.237	0.000	0.000	0.000	0.000
234	A	294	ALA	0	0.037	0.022	33.238	0.151	0.151	0.000	0.000	0.000	0.000
235	A	295	LEU	0	-0.022	0.005	35.228	0.239	0.239	0.000	0.000	0.000	0.000
236	A	296	TYR	0	-0.033	-0.037	37.985	0.275	0.275	0.000	0.000	0.000	0.000
237	A	297	ALA	0	0.012	0.010	36.764	0.213	0.213	0.000	0.000	0.000	0.000
238	A	298	ASN	0	-0.011	-0.019	37.456	0.270	0.270	0.000	0.000	0.000	0.000
239	A	299	ILE	0	-0.005	0.003	40.833	0.238	0.238	0.000	0.000	0.000	0.000
240	A	300	GLN	0	0.012	-0.002	40.435	0.309	0.309	0.000	0.000	0.000	0.000
241	A	301	LEU	0	-0.033	-0.004	40.401	0.163	0.163	0.000	0.000	0.000	0.000
242	A	302	TRP	0	0.032	-0.005	41.495	0.132	0.132	0.000	0.000	0.000	0.000
243	A	303	ALA	0	-0.022	-0.004	46.408	0.180	0.180	0.000	0.000	0.000	0.000
244	A	304	ARG	1	0.961	0.989	43.916	7.274	7.274	0.000	0.000	0.000	0.000
245	A	305	VAL	0	-0.030	-0.013	46.910	0.122	0.122	0.000	0.000	0.000	0.000
246	A	306	LEU	0	-0.018	-0.020	49.604	0.138	0.138	0.000	0.000	0.000	0.000
247	A	307	ASP	-1	-0.816	-0.911	51.818	-5.833	-5.833	0.000	0.000	0.000	0.000
248	A	308	ARG	1	0.837	0.926	51.680	5.983	5.983	0.000	0.000	0.000	0.000
249	A	309	LEU	0	-0.021	-0.022	51.859	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	310	GLY	0	0.005	0.017	54.787	0.104	0.104	0.000	0.000	0.000	0.000
251	A	311	HIS	0	0.028	0.022	56.711	0.128	0.128	0.000	0.000	0.000	0.000
252	A	312	PRO	0	0.040	0.022	54.164	-0.073	-0.073	0.000	0.000	0.000	0.000
253	A	313	TRP	0	-0.054	-0.026	53.473	0.085	0.085	0.000	0.000	0.000	0.000
254	A	314	LEU	0	0.012	0.007	47.795	0.006	0.006	0.000	0.000	0.000	0.000
255	A	315	GLY	0	0.012	-0.015	50.850	-0.064	-0.064	0.000	0.000	0.000	0.000
256	A	316	ARG	1	0.850	0.948	52.256	5.579	5.579	0.000	0.000	0.000	0.000
257	A	317	PHE	0	0.003	-0.015	45.829	-0.113	-0.113	0.000	0.000	0.000	0.000
258	A	318	ASP	-1	-0.885	-0.930	51.861	-6.038	-6.038	0.000	0.000	0.000	0.000
259	A	319	PRO	0	0.019	0.005	52.623	-0.094	-0.094	0.000	0.000	0.000	0.000
260	A	320	THR	0	-0.046	-0.033	54.288	0.033	0.033	0.000	0.000	0.000	0.000
261	A	321	THR	0	0.006	-0.009	50.288	-0.059	-0.059	0.000	0.000	0.000	0.000
262	A	322	GLY	0	0.025	0.034	49.929	-0.086	-0.086	0.000	0.000	0.000	0.000
263	A	323	SER	0	-0.034	-0.030	46.641	-0.093	-0.093	0.000	0.000	0.000	0.000
264	A	324	PRO	0	0.005	0.010	47.172	0.036	0.036	0.000	0.000	0.000	0.000
265	A	325	ILE	0	-0.005	0.000	47.276	-0.134	-0.134	0.000	0.000	0.000	0.000
266	A	326	SER	0	-0.010	-0.012	50.258	0.160	0.160	0.000	0.000	0.000	0.000
267	A	327	GLY	0	-0.001	-0.009	52.136	0.078	0.078	0.000	0.000	0.000	0.000
268	A	328	PHE	0	0.006	0.010	46.562	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	329	VAL	0	0.053	0.012	45.237	-0.110	-0.110	0.000	0.000	0.000	0.000
270	A	330	LEU	0	-0.019	0.003	45.769	-0.136	-0.136	0.000	0.000	0.000	0.000
271	A	331	TYR	0	-0.029	-0.013	46.107	0.046	0.046	0.000	0.000	0.000	0.000
272	A	332	VAL	0	-0.002	0.014	41.283	-0.119	-0.119	0.000	0.000	0.000	0.000
273	A	333	ILE	0	0.009	-0.007	37.532	-0.262	-0.262	0.000	0.000	0.000	0.000
274	A	334	PRO	0	-0.035	0.016	39.814	0.203	0.203	0.000	0.000	0.000	0.000
275	A	335	PRO	0	0.020	-0.008	40.684	-0.186	-0.186	0.000	0.000	0.000	0.000
276	A	336	ARG	1	0.947	0.983	32.501	9.162	9.162	0.000	0.000	0.000	0.000
277	A	337	ASN	0	-0.019	-0.021	39.246	0.008	0.008	0.000	0.000	0.000	0.000
278	A	338	ILE	0	0.059	0.039	40.541	0.068	0.068	0.000	0.000	0.000	0.000
279	A	339	PHE	0	0.016	-0.002	42.225	0.120	0.120	0.000	0.000	0.000	0.000
280	A	340	SER	0	0.087	0.048	43.444	0.109	0.109	0.000	0.000	0.000	0.000
281	A	341	VAL	0	-0.068	-0.027	42.355	0.048	0.048	0.000	0.000	0.000	0.000
282	A	342	ILE	0	-0.053	-0.027	45.433	0.053	0.053	0.000	0.000	0.000	0.000
283	A	343	ASP	-1	-0.894	-0.952	48.189	-6.248	-6.248	0.000	0.000	0.000	0.000
284	A	344	ASN	0	-0.058	-0.046	48.985	0.117	0.117	0.000	0.000	0.000	0.000
285	A	345	PRO	0	0.065	0.045	47.500	-0.117	-0.117	0.000	0.000	0.000	0.000
286	A	346	VAL	0	0.005	0.005	47.814	-0.111	-0.111	0.000	0.000	0.000	0.000
287	A	347	ARG	1	0.910	0.945	47.172	6.362	6.362	0.000	0.000	0.000	0.000
288	A	348	ALA	0	0.025	0.027	43.821	-0.149	-0.149	0.000	0.000	0.000	0.000
289	A	349	ILE	0	0.009	0.001	43.605	-0.188	-0.188	0.000	0.000	0.000	0.000
290	A	350	VAL	0	-0.014	-0.003	45.088	-0.090	-0.090	0.000	0.000	0.000	0.000
291	A	351	TYR	0	0.046	0.026	37.255	-0.119	-0.119	0.000	0.000	0.000	0.000
292	A	352	LEU	0	-0.010	0.014	39.087	-0.196	-0.196	0.000	0.000	0.000	0.000
293	A	353	ILE	0	0.008	-0.008	40.906	-0.145	-0.145	0.000	0.000	0.000	0.000
294	A	354	LEU	0	-0.013	-0.006	42.862	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	355	THR	0	0.053	0.020	36.586	-0.147	-0.147	0.000	0.000	0.000	0.000
296	A	356	VAL	0	0.012	0.016	38.052	-0.265	-0.265	0.000	0.000	0.000	0.000
297	A	357	ILE	0	-0.080	-0.039	39.416	-0.126	-0.126	0.000	0.000	0.000	0.000
298	A	358	PHE	0	0.042	0.014	39.180	0.154	0.154	0.000	0.000	0.000	0.000
299	A	359	SER	0	-0.002	-0.013	35.056	-0.247	-0.247	0.000	0.000	0.000	0.000
300	A	360	LEU	0	-0.027	-0.025	36.059	-0.195	-0.195	0.000	0.000	0.000	0.000
301	A	361	LEU	0	-0.030	0.006	38.455	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	362	PHE	0	0.028	-0.003	34.790	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	363	GLY	0	0.008	0.013	33.635	-0.223	-0.223	0.000	0.000	0.000	0.000
304	A	364	TYR	0	-0.029	-0.030	34.512	-0.142	-0.142	0.000	0.000	0.000	0.000
305	A	365	LEU	0	-0.006	0.006	37.014	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	366	TRP	0	0.027	-0.006	27.692	0.005	0.005	0.000	0.000	0.000	0.000
307	A	367	VAL	0	-0.077	-0.032	31.644	-0.271	-0.271	0.000	0.000	0.000	0.000
308	A	368	GLU	-1	-0.835	-0.937	33.572	-8.549	-8.549	0.000	0.000	0.000	0.000
309	A	369	LEU	0	-0.074	-0.007	34.458	0.106	0.106	0.000	0.000	0.000	0.000
310	A	370	THR	0	-0.014	-0.015	28.989	0.014	0.014	0.000	0.000	0.000	0.000
311	A	371	GLY	0	-0.018	0.008	29.783	-0.332	-0.332	0.000	0.000	0.000	0.000
312	A	372	LEU	0	-0.053	-0.039	27.883	-0.033	-0.033	0.000	0.000	0.000	0.000
313	A	373	ASP	-1	-0.827	-0.908	31.668	-8.334	-8.334	0.000	0.000	0.000	0.000
314	A	374	ALA	0	0.042	0.022	33.733	0.014	0.014	0.000	0.000	0.000	0.000
315	A	375	ARG	0	-0.111	-0.055	23.378	-0.403	-0.403	0.000	0.000	0.000	0.000
316	A	376	SER	0	0.015	-0.017	30.965	-0.199	-0.199	0.000	0.000	0.000	0.000
317	A	377	ILE	0	-0.044	-0.003	32.878	0.126	0.126	0.000	0.000	0.000	0.000
318	A	378	ALA	0	-0.011	-0.002	28.454	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	379	ARG	1	0.873	0.937	28.896	10.018	10.018	0.000	0.000	0.000	0.000
320	A	380	GLN	0	0.084	0.063	30.904	0.054	0.054	0.000	0.000	0.000	0.000
321	A	381	LEU	0	0.008	-0.009	32.985	-0.097	-0.097	0.000	0.000	0.000	0.000
322	A	382	GLN	0	-0.044	-0.019	35.709	0.284	0.284	0.000	0.000	0.000	0.000
323	A	383	ARG	1	0.858	0.917	39.510	7.270	7.270	0.000	0.000	0.000	0.000
324	A	384	ALA	0	0.037	0.033	42.517	0.021	0.021	0.000	0.000	0.000	0.000
325	A	385	GLY	0	0.037	0.019	44.544	0.165	0.165	0.000	0.000	0.000	0.000
326	A	386	LEU	0	-0.001	0.003	46.908	-0.095	-0.095	0.000	0.000	0.000	0.000
327	A	387	GLN	0	0.023	0.004	47.726	0.091	0.091	0.000	0.000	0.000	0.000
328	A	388	ILE	0	0.011	0.014	46.928	-0.196	-0.196	0.000	0.000	0.000	0.000
329	A	389	PRO	0	0.020	0.010	43.356	-0.046	-0.046	0.000	0.000	0.000	0.000
330	A	390	GLY	0	0.069	0.032	44.738	-0.094	-0.094	0.000	0.000	0.000	0.000
331	A	391	PHE	0	0.040	0.020	46.553	0.108	0.108	0.000	0.000	0.000	0.000
332	A	392	ARG	1	0.934	0.959	44.538	6.906	6.906	0.000	0.000	0.000	0.000
333	A	393	ARG	0	-0.058	-0.062	37.618	-0.201	-0.201	0.000	0.000	0.000	0.000
334	A	394	ASP	-1	-0.916	-0.943	40.461	-7.526	-7.526	0.000	0.000	0.000	0.000
335	A	395	PRO	0	0.039	0.018	40.705	-0.177	-0.177	0.000	0.000	0.000	0.000
336	A	396	ARG	1	0.871	0.951	35.711	8.724	8.724	0.000	0.000	0.000	0.000
337	A	397	THR	0	0.027	-0.012	33.640	0.043	0.043	0.000	0.000	0.000	0.000
338	A	398	LEU	0	0.057	0.024	36.233	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	399	GLU	-1	-0.841	-0.918	37.695	-7.491	-7.491	0.000	0.000	0.000	0.000
340	A	400	LYS	1	0.841	0.883	38.243	7.538	7.538	0.000	0.000	0.000	0.000
341	A	401	VAL	0	-0.064	-0.009	33.861	-0.038	-0.038	0.000	0.000	0.000	0.000
342	A	402	LEU	0	0.048	0.029	30.490	-0.252	-0.252	0.000	0.000	0.000	0.000
343	A	403	GLN	0	0.059	0.073	34.492	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	404	ARG	1	0.776	0.852	31.747	9.349	9.349	0.000	0.000	0.000	0.000
345	A	405	TYR	0	0.015	-0.007	27.793	-0.123	-0.123	0.000	0.000	0.000	0.000
346	A	406	ILE	0	0.048	0.043	33.365	-0.038	-0.038	0.000	0.000	0.000	0.000
347	A	407	PRO	0	-0.031	0.009	32.627	0.154	0.154	0.000	0.000	0.000	0.000
348	A	408	TYR	0	0.084	0.022	35.103	-0.080	-0.080	0.000	0.000	0.000	0.000
349	A	409	VAL	0	-0.041	-0.017	31.449	0.093	0.093	0.000	0.000	0.000	0.000
350	A	410	THR	0	0.048	0.021	32.774	-0.323	-0.323	0.000	0.000	0.000	0.000
351	A	411	PHE	0	0.016	0.026	33.785	-0.035	-0.035	0.000	0.000	0.000	0.000
352	A	412	TRP	0	0.054	0.010	34.739	-0.061	-0.061	0.000	0.000	0.000	0.000
353	A	413	GLY	0	0.010	0.022	31.172	-0.080	-0.080	0.000	0.000	0.000	0.000
354	A	414	SER	0	-0.004	-0.013	30.906	-0.358	-0.358	0.000	0.000	0.000	0.000
355	A	415	LEU	0	-0.047	-0.015	33.563	0.032	0.032	0.000	0.000	0.000	0.000
356	A	416	THR	0	-0.026	-0.040	31.729	-0.047	-0.047	0.000	0.000	0.000	0.000
357	A	417	VAL	0	0.007	0.014	28.573	-0.039	-0.039	0.000	0.000	0.000	0.000
358	A	418	ALA	0	0.020	0.007	31.193	-0.026	-0.026	0.000	0.000	0.000	0.000
359	A	419	LEU	0	-0.008	-0.013	34.372	0.110	0.110	0.000	0.000	0.000	0.000
360	A	420	ILE	0	-0.034	-0.019	29.233	0.098	0.098	0.000	0.000	0.000	0.000
361	A	421	ALA	0	0.019	0.020	30.796	-0.271	-0.271	0.000	0.000	0.000	0.000
362	A	422	VAL	0	0.003	-0.003	31.886	0.075	0.075	0.000	0.000	0.000	0.000
363	A	423	LEU	0	-0.005	-0.015	35.421	0.151	0.151	0.000	0.000	0.000	0.000
364	A	424	ALA	0	-0.003	0.015	30.667	0.033	0.033	0.000	0.000	0.000	0.000
365	A	425	ASP	-1	-0.855	-0.939	32.409	-9.525	-9.525	0.000	0.000	0.000	0.000
366	A	426	PHE	0	-0.060	-0.039	34.365	0.200	0.200	0.000	0.000	0.000	0.000
367	A	427	LEU	0	-0.040	-0.020	34.391	0.186	0.186	0.000	0.000	0.000	0.000
368	A	428	GLY	0	0.020	0.030	34.470	-0.026	-0.026	0.000	0.000	0.000	0.000
369	A	429	ALA	0	-0.011	0.007	29.134	-0.149	-0.149	0.000	0.000	0.000	0.000
370	A	430	LEU	0	-0.011	-0.005	27.117	-0.114	-0.114	0.000	0.000	0.000	0.000
371	A	431	GLY	0	-0.023	-0.024	25.462	-0.073	-0.073	0.000	0.000	0.000	0.000
372	A	432	THR	0	-0.076	-0.036	26.253	-0.174	-0.174	0.000	0.000	0.000	0.000
373	A	433	GLY	0	0.092	0.033	28.809	0.055	0.055	0.000	0.000	0.000	0.000
374	A	434	THR	0	0.045	0.023	27.184	-0.353	-0.353	0.000	0.000	0.000	0.000
375	A	435	GLY	0	0.042	0.029	24.836	-0.410	-0.410	0.000	0.000	0.000	0.000
376	A	436	ILE	0	-0.014	0.006	23.019	-0.735	-0.735	0.000	0.000	0.000	0.000
377	A	437	LEU	0	0.013	0.003	22.568	-0.622	-0.622	0.000	0.000	0.000	0.000
378	A	438	LEU	0	-0.019	0.001	22.388	-0.465	-0.465	0.000	0.000	0.000	0.000
379	A	439	THR	0	-0.007	-0.018	17.868	-0.886	-0.886	0.000	0.000	0.000	0.000
380	A	440	VAL	0	-0.037	-0.016	17.847	-1.056	-1.056	0.000	0.000	0.000	0.000
381	A	441	GLY	0	0.081	0.056	18.263	-0.752	-0.752	0.000	0.000	0.000	0.000
382	A	442	ILE	0	-0.083	-0.045	14.612	-0.784	-0.784	0.000	0.000	0.000	0.000
383	A	443	LEU	0	0.007	-0.012	13.090	-1.528	-1.528	0.000	0.000	0.000	0.000
384	A	444	TYR	0	0.003	0.004	13.702	-1.652	-1.652	0.000	0.000	0.000	0.000
385	A	445	ARG	1	0.945	0.963	15.263	15.704	15.704	0.000	0.000	0.000	0.000
386	A	446	PHE	0	-0.004	0.004	6.828	-1.243	-1.243	0.000	0.000	0.000	0.000
387	A	447	TYR	0	-0.010	-0.004	10.565	-2.494	-2.494	0.000	0.000	0.000	0.000
388	A	448	GLU	-1	-0.778	-0.864	11.644	-17.631	-17.631	0.000	0.000	0.000	0.000
389	A	449	GLU	-1	-0.976	-0.995	9.848	-27.759	-27.759	0.000	0.000	0.000	0.000
390	A	450	ILE	0	-0.010	-0.005	5.695	-2.284	-2.284	0.000	0.000	0.000	0.000
391	A	451	ALA	0	0.009	0.012	8.848	-0.457	-0.457	0.000	0.000	0.000	0.000
392	A	452	ARG	1	0.879	0.941	12.014	21.559	21.559	0.000	0.000	0.000	0.000
393	A	453	GLU	-1	-0.859	-0.916	5.482	-46.929	-46.929	0.000	0.000	0.000	0.000
394	A	454	GLN	0	-0.012	-0.023	6.331	-0.215	-0.215	0.000	0.000	0.000	0.000
395	A	455	ILE	0	-0.027	0.010	10.393	1.493	1.493	0.000	0.000	0.000	0.000
396	A	456	THR	0	-0.057	-0.054	12.369	1.168	1.168	0.000	0.000	0.000	0.000
397	A	457	GLU	-1	-0.956	-0.971	9.878	-25.203	-25.203	0.000	0.000	0.000	0.000
398	A	458	MET	0	0.084	0.041	11.997	1.790	1.790	0.000	0.000	0.000	0.000
399	A	459	PHE	0	-0.020	0.004	15.270	1.509	1.509	0.000	0.000	0.000	0.000
400	A	460	PRO	0	-0.052	-0.030	15.287	1.364	1.364	0.000	0.000	0.000	0.000
401	A	461	ALA	0	-0.002	-0.007	17.360	0.993	0.993	0.000	0.000	0.000	0.000
402	A	462	LEU	0	0.065	0.027	18.994	0.884	0.884	0.000	0.000	0.000	0.000
403	A	463	ARG	1	0.950	0.973	20.936	14.237	14.237	0.000	0.000	0.000	0.000
404	A	464	LYS	1	0.868	0.933	20.075	15.535	15.535	0.000	0.000	0.000	0.000
405	A	465	LEU	0	-0.004	0.006	23.203	0.451	0.451	0.000	0.000	0.000	0.000
406	A	466	PHE	0	0.037	0.008	25.008	0.028	0.028	0.000	0.000	0.000	0.000
407	A	467	GLY	0	-0.079	-0.026	27.201	0.440	0.440	0.000	0.000	0.000	0.000
408	A	468	ALA	0	-0.028	-0.016	29.098	0.120	0.120	0.000	0.000	0.000	0.000
409	A	469	GLY	0	-0.053	-0.038	29.072	0.360	0.360	0.000	0.000	0.000	0.000
410	A	470	THR	-1	-0.930	-0.934	28.476	-11.048	-11.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:LEU)