FMO DATABASE

FMODB ID: 1YVMZ

Calculation Name: 4OGD-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OGD

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J9

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	455
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8570127.574746
FMO2-HF: Nuclear repulsion	8392513.319112
FMO2-HF: Total energy	-177614.255634
FMO2-MP2: Total energy	-178134.600695

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-252.134	-248.959	0.194	-1.196	-2.174	-0.006

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.913

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	4	GLN	0	0.018	0.008	2.952	4.061	5.799	0.159	-0.637	-1.260	-0.002
15	A	16	THR	0	-0.025	-0.025	3.826	-1.983	-1.908	0.000	-0.020	-0.055	0.000
16	A	17	PHE	0	-0.030	-0.022	4.783	4.034	4.086	-0.001	-0.003	-0.048	0.000
17	A	18	ASP	-1	-0.920	-0.948	4.755	-37.404	-37.299	-0.001	-0.005	-0.099	0.000
18	A	19	ASN	0	-0.081	-0.060	3.235	-10.641	-9.585	0.038	-0.494	-0.601	-0.004
157	A	158	SER	0	-0.043	-0.035	4.346	1.821	1.970	-0.001	-0.037	-0.111	0.000
4	A	5	THR	0	0.021	0.009	5.526	0.288	0.288	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.032	-0.029	5.848	-0.326	-0.326	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.050	0.043	10.069	0.550	0.550	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.003	0.003	13.313	0.919	0.919	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.003	0.017	15.191	1.008	1.008	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.041	-0.069	16.574	0.435	0.435	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.032	-0.001	12.599	-0.796	-0.796	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.874	-0.899	12.378	-18.570	-18.570	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.038	-0.036	7.572	-0.923	-0.923	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.021	-0.002	10.219	1.472	1.472	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.006	-0.006	9.489	0.953	0.953	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.023	0.007	6.333	3.657	3.657	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.015	-0.002	9.948	-0.499	-0.499	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.802	-0.911	12.397	-21.337	-21.337	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.100	-0.045	15.028	0.825	0.825	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.051	0.030	15.556	0.614	0.614	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.033	0.009	13.307	0.388	0.388	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.013	-0.008	15.812	0.802	0.802	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.836	-0.917	19.247	-13.924	-13.924	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.039	-0.018	16.378	0.728	0.728	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.023	0.007	18.253	0.569	0.569	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.859	-0.922	20.936	-11.136	-11.136	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.849	0.923	19.210	15.549	15.549	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.050	0.029	22.026	0.502	0.502	0.000	0.000	0.000	0.000
32	A	33	HIS	0	0.004	-0.007	24.058	0.826	0.826	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.041	-0.030	26.688	0.580	0.580	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.010	0.022	25.851	0.458	0.458	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.014	0.017	28.206	0.428	0.428	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.886	0.936	29.852	10.096	10.096	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.794	0.888	31.954	10.143	10.143	0.000	0.000	0.000	0.000
38	A	39	TRP	0	0.031	-0.002	27.605	0.287	0.287	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.828	0.937	33.652	9.088	9.088	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.877	0.952	35.911	8.439	8.439	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.927	-0.954	36.787	-8.397	-8.397	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.848	-0.927	37.145	-8.372	-8.372	0.000	0.000	0.000	0.000
43	A	44	HIS	1	0.757	0.838	34.773	8.929	8.929	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.029	0.029	35.444	-0.274	-0.274	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.811	-0.904	36.178	-8.170	-8.170	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.914	-0.930	34.317	-9.034	-9.034	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.882	0.944	30.635	9.585	9.585	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.794	0.872	32.394	7.831	7.831	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.024	-0.011	34.704	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.001	-0.011	29.888	-0.204	-0.204	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.007	0.008	28.352	-0.348	-0.348	0.000	0.000	0.000	0.000
52	A	53	HIS	1	0.828	0.885	30.732	8.797	8.797	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.010	0.022	30.594	0.255	0.255	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.001	-0.008	25.879	-0.194	-0.194	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.039	0.027	28.345	-0.249	-0.249	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.089	-0.044	30.518	0.102	0.102	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.014	-0.004	26.360	0.070	0.070	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.019	-0.008	24.126	-0.240	-0.240	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.839	0.899	27.726	9.513	9.513	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.688	0.809	27.327	11.143	11.143	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.791	-0.870	25.250	-11.709	-11.709	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.850	0.925	25.467	10.008	10.008	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.793	-0.901	25.165	-11.554	-11.554	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.857	0.930	21.294	13.035	13.035	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.014	-0.008	20.490	-0.922	-0.922	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.017	0.017	20.660	-0.691	-0.691	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.834	-0.908	19.715	-14.885	-14.885	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.075	-0.033	15.655	-0.826	-0.826	0.000	0.000	0.000	0.000
69	A	70	MET	0	0.012	0.023	16.149	-1.333	-1.333	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.013	-0.014	17.036	-0.729	-0.729	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.796	0.860	15.700	15.002	15.002	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.797	-0.854	12.055	-26.182	-26.182	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.075	-0.019	12.638	-0.823	-0.823	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.031	0.009	14.906	0.503	0.503	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.828	0.895	17.717	16.065	16.065	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.029	0.028	20.922	-0.153	-0.153	0.000	0.000	0.000	0.000
77	A	78	PHE	0	0.052	0.019	23.635	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.019	0.000	24.739	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.818	-0.910	24.585	-12.548	-12.548	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.014	0.002	22.251	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.064	-0.055	23.977	0.127	0.127	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.045	0.030	27.154	0.157	0.157	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.756	-0.877	21.357	-15.263	-15.263	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.006	-0.001	23.890	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.855	-0.917	26.185	-10.266	-10.266	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.014	0.010	27.976	0.208	0.208	0.000	0.000	0.000	0.000
87	A	88	CYS	0	-0.073	-0.035	24.745	-0.159	-0.159	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.001	-0.001	27.320	0.049	0.049	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.867	-0.932	30.127	-9.359	-9.359	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.037	-0.030	27.434	0.238	0.238	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.004	-0.005	28.570	0.124	0.124	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.767	-0.865	30.451	-9.226	-9.226	0.000	0.000	0.000	0.000
93	A	94	TYR	0	0.040	0.021	33.483	0.281	0.281	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.010	-0.031	29.928	0.130	0.130	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.022	-0.008	33.579	0.126	0.126	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.892	-0.941	35.104	-8.212	-8.212	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.767	0.868	36.647	8.151	8.151	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.011	0.019	36.351	0.058	0.058	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.824	-0.909	37.477	-7.876	-7.876	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.866	-0.914	40.802	-7.549	-7.549	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.003	-0.015	35.327	0.038	0.038	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.028	-0.011	35.522	-0.119	-0.119	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.064	-0.006	39.177	0.207	0.207	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.036	-0.021	42.690	-0.084	-0.084	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.010	0.004	43.353	0.082	0.082	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.022	-0.025	45.567	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.024	-0.013	45.837	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.946	-0.966	49.832	-5.801	-5.801	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.028	-0.008	53.194	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.891	-0.939	55.396	-5.454	-5.454	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.066	-0.044	55.560	0.056	0.056	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.031	0.015	56.349	0.028	0.028	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.050	-0.015	53.053	-0.095	-0.095	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.021	0.000	50.118	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.016	0.001	46.108	0.080	0.080	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.033	0.018	39.964	-0.083	-0.083	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.016	-0.003	41.182	0.015	0.015	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.939	0.984	36.998	7.999	7.999	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.026	0.019	36.274	-0.139	-0.139	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.066	0.046	31.286	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.052	-0.044	29.595	0.180	0.180	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.010	-0.022	28.003	0.147	0.147	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.024	0.004	21.683	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.011	0.007	22.098	0.050	0.050	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.033	-0.013	14.935	-0.535	-0.535	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.035	0.007	17.836	0.587	0.587	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.040	-0.028	13.049	-1.634	-1.634	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.766	-0.889	14.159	-16.258	-16.258	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.024	-0.009	13.277	-2.225	-2.225	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.045	-0.007	11.755	0.665	0.665	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.000	-0.006	14.140	0.235	0.235	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.006	-0.006	17.722	1.023	1.023	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.002	0.006	15.549	0.067	0.067	0.000	0.000	0.000	0.000
134	A	135	TYR	0	0.045	0.005	17.373	-0.116	-0.116	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.006	-0.031	20.362	0.221	0.221	0.000	0.000	0.000	0.000
136	A	137	GLN	0	0.017	0.006	18.969	0.847	0.847	0.000	0.000	0.000	0.000
137	A	138	ILE	0	0.003	0.006	16.748	0.191	0.191	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.027	0.001	20.309	0.544	0.544	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.805	0.889	23.953	13.547	13.547	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.014	0.022	20.822	0.511	0.511	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.013	-0.013	22.415	0.307	0.307	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.004	0.012	24.235	0.398	0.398	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.031	0.026	27.056	0.380	0.380	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.007	-0.017	25.435	0.562	0.562	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.003	0.003	26.671	0.243	0.243	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.020	0.018	28.420	0.339	0.339	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.008	0.011	30.631	0.319	0.319	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.030	-0.012	30.495	0.264	0.264	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.018	-0.031	26.732	0.398	0.398	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.060	-0.027	24.697	-0.290	-0.290	0.000	0.000	0.000	0.000
151	A	152	MET	0	0.011	0.025	19.899	-0.247	-0.247	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.049	-0.027	16.927	-0.346	-0.346	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.039	0.023	14.258	0.161	0.161	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.866	0.926	7.132	34.575	34.575	0.000	0.000	0.000	0.000
155	A	156	HIS	0	0.072	0.027	11.195	-0.698	-0.698	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.023	0.007	9.292	-3.677	-3.677	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.007	0.003	6.250	-5.129	-5.129	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.007	0.019	8.601	2.607	2.607	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.008	0.009	7.154	1.369	1.369	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.855	0.899	9.856	20.940	20.940	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.023	-0.029	12.541	2.267	2.267	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.019	-0.009	11.742	1.156	1.156	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.003	0.017	12.321	0.624	0.624	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.020	-0.034	14.161	1.589	1.589	0.000	0.000	0.000	0.000
166	A	167	PHE	0	0.068	0.037	17.144	1.130	1.130	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.833	-0.923	16.507	-17.249	-17.249	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.865	-0.919	16.754	-16.910	-16.910	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.003	0.015	20.351	0.814	0.814	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.013	0.002	22.213	0.767	0.767	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.041	-0.019	20.724	0.585	0.585	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.879	-0.915	24.352	-11.295	-11.295	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.054	-0.034	26.314	0.538	0.538	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.014	-0.004	27.975	0.413	0.413	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.014	0.000	26.278	0.363	0.363	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.822	-0.888	26.765	-10.616	-10.616	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.030	0.008	23.048	-0.425	-0.425	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.015	-0.013	21.766	0.177	0.177	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.016	-0.027	22.791	0.057	0.057	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.007	0.014	18.673	0.049	0.049	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.051	-0.016	15.958	0.487	0.487	0.000	0.000	0.000	0.000
182	A	183	ASN	0	0.026	0.009	10.532	-0.480	-0.480	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.015	-0.011	11.664	-0.144	-0.144	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.017	0.026	6.338	-2.104	-2.104	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.010	0.006	7.156	-2.321	-2.321	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.018	0.007	6.501	-4.255	-4.255	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.043	-0.003	7.490	1.915	1.915	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.889	-0.927	9.945	-23.358	-23.358	0.000	0.000	0.000	0.000
189	A	190	GLN	0	0.019	0.001	9.724	-1.229	-1.229	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.009	-0.006	10.588	1.387	1.387	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.015	0.005	13.097	1.835	1.835	0.000	0.000	0.000	0.000
192	A	193	GLN	0	-0.046	-0.023	14.730	0.454	0.454	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.025	-0.012	14.932	1.114	1.114	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.002	0.013	16.515	0.916	0.916	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.022	0.020	19.346	0.951	0.951	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.825	-0.879	20.590	-13.070	-13.070	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.938	0.952	22.390	10.905	10.905	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.705	0.824	21.717	14.093	14.093	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.015	0.008	20.102	0.181	0.181	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.009	-0.008	23.458	0.164	0.164	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.009	-0.008	23.981	0.479	0.479	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.038	-0.016	18.445	-0.530	-0.530	0.000	0.000	0.000	0.000
203	A	204	CYS	0	0.018	0.038	20.244	0.614	0.614	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.016	-0.007	16.083	-0.988	-0.988	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.039	0.030	18.137	1.084	1.084	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.015	-0.026	16.542	-1.404	-1.404	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.015	0.017	15.552	0.910	0.910	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.734	-0.851	17.983	-13.737	-13.737	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.935	0.965	16.634	17.452	17.452	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.001	0.010	15.129	-0.395	-0.395	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.077	0.021	15.815	0.062	0.062	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.016	-0.009	19.216	0.345	0.345	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.019	-0.005	14.937	0.471	0.471	0.000	0.000	0.000	0.000
214	A	215	ILE	0	0.020	0.003	13.889	0.082	0.082	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.033	0.015	17.892	0.518	0.518	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.980	-0.967	20.677	-13.621	-13.621	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.799	-0.886	17.959	-14.841	-14.841	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.024	0.004	20.656	0.437	0.437	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.005	0.009	22.402	0.550	0.550	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.798	0.885	21.086	15.036	15.036	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.111	-0.066	21.538	0.661	0.661	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.054	-0.031	25.135	0.226	0.226	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.777	0.894	23.102	13.468	13.468	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.920	0.963	25.696	10.137	10.137	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.034	0.006	22.431	-0.364	-0.364	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.023	0.001	23.830	0.509	0.509	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.062	-0.020	20.904	-0.744	-0.744	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.778	-0.895	21.937	-11.662	-11.662	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.065	-0.028	20.319	-0.897	-0.897	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.065	0.031	22.119	0.146	0.146	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.006	0.001	23.081	0.518	0.518	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.829	-0.941	26.248	-11.277	-11.277	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.801	-0.898	28.892	-10.384	-10.384	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.018	0.016	31.518	0.036	0.036	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.014	-0.009	35.008	0.147	0.147	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.008	0.000	36.681	0.107	0.107	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.026	-0.012	40.325	0.080	0.080	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.023	-0.010	43.190	0.083	0.083	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.846	-0.942	46.641	-6.340	-6.340	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.823	-0.860	49.602	-6.422	-6.422	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.013	0.026	45.643	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.874	-0.938	46.792	-6.662	-6.662	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.036	-0.019	44.601	-0.197	-0.197	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.921	-0.952	45.358	-6.730	-6.730	0.000	0.000	0.000	0.000
245	A	246	GLN	0	-0.048	-0.043	44.248	-0.093	-0.093	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.019	0.028	40.207	-0.205	-0.205	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.817	-0.893	40.254	-7.693	-7.693	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.839	0.917	39.411	6.935	6.935	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.026	0.020	37.113	-0.187	-0.187	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.013	0.025	35.436	-0.321	-0.321	0.000	0.000	0.000	0.000
251	A	252	TYR	0	0.004	-0.025	30.041	-0.159	-0.159	0.000	0.000	0.000	0.000
252	A	253	PHE	0	-0.041	-0.013	30.153	-0.329	-0.329	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.020	-0.034	30.545	-0.300	-0.300	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.762	0.884	25.446	11.568	11.568	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.024	-0.002	27.836	-0.385	-0.385	0.000	0.000	0.000	0.000
256	A	257	TYR	0	0.045	0.031	25.725	-0.469	-0.469	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.040	-0.034	20.723	-0.594	-0.594	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.006	0.004	22.047	-0.685	-0.685	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.049	0.020	23.573	-0.172	-0.172	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.052	-0.008	18.005	-1.004	-1.004	0.000	0.000	0.000	0.000
261	A	262	VAL	0	-0.026	-0.017	20.888	-0.636	-0.636	0.000	0.000	0.000	0.000
262	A	263	CYS	0	0.021	0.034	22.658	0.334	0.334	0.000	0.000	0.000	0.000
263	A	264	THR	0	0.029	0.002	24.184	0.166	0.166	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.063	-0.017	25.895	0.388	0.388	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.017	-0.032	27.869	0.226	0.226	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.763	0.909	24.461	12.742	12.742	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.869	0.947	30.091	9.897	9.897	0.000	0.000	0.000	0.000
268	A	269	PHE	0	-0.009	-0.014	33.069	0.196	0.196	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.020	0.010	36.411	0.114	0.114	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.005	-0.012	39.447	0.127	0.127	0.000	0.000	0.000	0.000
271	A	272	LEU	0	0.058	0.032	42.630	0.065	0.065	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.867	-0.929	46.286	-6.591	-6.591	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.941	0.963	47.850	6.029	6.029	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.917	-0.963	46.417	-6.596	-6.596	0.000	0.000	0.000	0.000
275	A	276	TYR	0	0.033	0.013	41.013	-0.100	-0.100	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.855	-0.938	43.768	-7.060	-7.060	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.857	0.943	45.016	6.599	6.599	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.023	0.002	37.714	-0.043	-0.043	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.876	0.963	40.322	7.367	7.367	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.925	-0.955	40.457	-7.627	-7.627	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.049	-0.016	41.250	-0.086	-0.086	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.026	0.012	34.572	-0.125	-0.125	0.000	0.000	0.000	0.000
283	A	284	THR	0	0.023	-0.009	36.930	-0.296	-0.296	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.769	0.862	38.143	7.263	7.263	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.011	0.004	35.187	-0.087	-0.087	0.000	0.000	0.000	0.000
286	A	287	PHE	0	0.032	0.005	30.938	-0.182	-0.182	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.902	0.965	33.931	7.777	7.777	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.110	-0.064	36.009	0.021	0.021	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.014	0.008	30.438	-0.056	-0.056	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.869	0.929	30.769	9.984	9.984	0.000	0.000	0.000	0.000
291	A	292	TRP	0	0.051	0.018	25.991	-0.269	-0.269	0.000	0.000	0.000	0.000
292	A	293	GLY	0	-0.008	-0.016	25.686	0.387	0.387	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.809	-0.916	23.074	-13.734	-13.734	0.000	0.000	0.000	0.000
294	A	295	PRO	0	0.002	0.022	20.266	0.542	0.542	0.000	0.000	0.000	0.000
295	A	296	MET	0	-0.034	-0.014	22.120	-0.174	-0.174	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.908	-0.935	24.701	-9.971	-9.971	0.000	0.000	0.000	0.000
297	A	298	PRO	0	-0.018	-0.019	28.072	-0.069	-0.069	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.925	-0.951	30.719	-8.987	-8.987	0.000	0.000	0.000	0.000
299	A	300	THR	0	-0.115	-0.054	25.594	0.255	0.255	0.000	0.000	0.000	0.000
300	A	301	THR	0	0.030	0.013	28.770	-0.170	-0.170	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.018	0.009	25.604	0.020	0.020	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.033	0.018	21.519	0.003	0.003	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.053	-0.016	18.560	0.279	0.279	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.014	-0.004	17.754	-0.104	-0.104	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.005	-0.013	13.861	-0.909	-0.909	0.000	0.000	0.000	0.000
306	A	307	SER	0	0.008	-0.013	11.200	-2.166	-2.166	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.019	0.005	12.670	1.381	1.381	0.000	0.000	0.000	0.000
308	A	309	GLN	0	-0.097	-0.050	11.433	-0.209	-0.209	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.039	0.024	13.470	1.233	1.233	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.873	0.948	15.802	15.970	15.970	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.011	-0.004	16.384	0.993	0.993	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.815	-0.902	15.558	-18.894	-18.894	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.009	0.004	18.696	0.900	0.900	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.031	-0.012	21.251	0.860	0.860	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.903	-0.950	20.801	-13.855	-13.855	0.000	0.000	0.000	0.000
316	A	317	GLN	0	-0.057	-0.041	22.298	0.377	0.377	0.000	0.000	0.000	0.000
317	A	318	ILE	0	0.002	0.001	24.644	0.604	0.604	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.817	0.888	26.417	11.467	11.467	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.012	-0.001	25.637	0.469	0.469	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.055	0.029	28.312	0.384	0.384	0.000	0.000	0.000	0.000
321	A	322	LEU	0	-0.007	0.000	30.923	0.386	0.386	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.862	-0.916	29.869	-10.237	-10.237	0.000	0.000	0.000	0.000
323	A	324	HIS	0	-0.122	-0.065	30.392	0.331	0.331	0.000	0.000	0.000	0.000
324	A	325	GLY	0	-0.006	0.000	34.392	0.167	0.167	0.000	0.000	0.000	0.000
325	A	326	ALA	0	-0.017	0.006	34.024	0.220	0.220	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.900	-0.955	36.131	-7.793	-7.793	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.007	-0.012	32.634	-0.193	-0.193	0.000	0.000	0.000	0.000
328	A	329	VAL	0	-0.049	-0.020	35.848	0.228	0.228	0.000	0.000	0.000	0.000
329	A	330	TYR	0	0.008	-0.019	33.537	0.338	0.338	0.000	0.000	0.000	0.000
330	A	331	GLY	0	0.049	0.019	32.252	-0.263	-0.263	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.038	0.003	29.185	0.161	0.161	0.000	0.000	0.000	0.000
332	A	333	GLU	-1	-0.990	-0.996	29.513	-9.489	-9.489	0.000	0.000	0.000	0.000
333	A	334	ALA	0	-0.034	-0.026	26.403	-0.365	-0.365	0.000	0.000	0.000	0.000
334	A	335	ILE	0	-0.015	0.000	24.675	0.287	0.287	0.000	0.000	0.000	0.000
335	A	336	ASP	-1	-0.969	-0.983	24.225	-12.467	-12.467	0.000	0.000	0.000	0.000
336	A	337	HIS	0	0.024	0.005	21.540	-0.118	-0.118	0.000	0.000	0.000	0.000
337	A	338	PRO	0	-0.051	-0.016	18.110	-0.350	-0.350	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.055	0.033	17.382	-1.118	-1.118	0.000	0.000	0.000	0.000
339	A	340	HIS	0	-0.059	-0.035	12.667	0.555	0.555	0.000	0.000	0.000	0.000
340	A	341	PHE	0	-0.028	-0.019	18.065	-0.019	-0.019	0.000	0.000	0.000	0.000
341	A	342	VAL	0	0.019	0.009	21.325	-0.041	-0.041	0.000	0.000	0.000	0.000
342	A	343	MET	0	-0.011	0.044	23.900	0.110	0.110	0.000	0.000	0.000	0.000
343	A	344	PRO	0	0.013	0.009	27.633	-0.134	-0.134	0.000	0.000	0.000	0.000
344	A	345	THR	0	-0.028	-0.016	28.562	0.339	0.339	0.000	0.000	0.000	0.000
345	A	346	ILE	0	-0.037	-0.012	30.724	-0.078	-0.078	0.000	0.000	0.000	0.000
346	A	347	ILE	0	0.028	0.019	30.533	0.149	0.149	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.017	0.008	34.220	0.060	0.060	0.000	0.000	0.000	0.000
348	A	349	GLY	0	-0.002	-0.003	37.148	-0.042	-0.042	0.000	0.000	0.000	0.000
349	A	350	LEU	0	0.017	0.021	32.408	0.020	0.020	0.000	0.000	0.000	0.000
350	A	351	THR	0	-0.021	-0.031	36.358	0.145	0.145	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.856	0.908	36.098	7.867	7.867	0.000	0.000	0.000	0.000
352	A	353	ASP	-1	-0.894	-0.925	35.806	-8.448	-8.448	0.000	0.000	0.000	0.000
353	A	354	ASN	0	-0.033	-0.017	32.282	-0.510	-0.510	0.000	0.000	0.000	0.000
354	A	355	PRO	0	0.000	-0.014	28.943	-0.102	-0.102	0.000	0.000	0.000	0.000
355	A	356	ILE	0	-0.011	0.001	26.228	-0.318	-0.318	0.000	0.000	0.000	0.000
356	A	357	TYR	0	-0.016	0.007	29.586	0.035	0.035	0.000	0.000	0.000	0.000
357	A	358	TYR	0	-0.081	-0.046	30.545	0.143	0.143	0.000	0.000	0.000	0.000
358	A	359	GLN	0	-0.049	-0.033	24.559	-0.801	-0.801	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.745	-0.868	22.292	-13.973	-13.973	0.000	0.000	0.000	0.000
360	A	361	ILE	0	0.025	0.026	23.337	-0.705	-0.705	0.000	0.000	0.000	0.000
361	A	362	PHE	0	-0.035	-0.022	18.308	0.121	0.121	0.000	0.000	0.000	0.000
362	A	363	GLY	0	0.057	0.019	20.625	-0.822	-0.822	0.000	0.000	0.000	0.000
363	A	364	PRO	0	-0.025	0.008	23.045	0.488	0.488	0.000	0.000	0.000	0.000
364	A	365	VAL	0	0.010	-0.007	25.847	0.399	0.399	0.000	0.000	0.000	0.000
365	A	366	GLY	0	0.016	0.016	28.491	0.006	0.006	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.818	-0.918	28.906	-10.804	-10.804	0.000	0.000	0.000	0.000
367	A	368	ILE	0	-0.046	-0.030	33.301	0.159	0.159	0.000	0.000	0.000	0.000
368	A	369	TYR	0	-0.018	-0.027	33.103	0.112	0.112	0.000	0.000	0.000	0.000
369	A	370	LYS	1	0.837	0.910	38.741	7.088	7.088	0.000	0.000	0.000	0.000
370	A	371	VAL	0	-0.004	0.005	41.914	0.006	0.006	0.000	0.000	0.000	0.000
371	A	372	SER	0	-0.061	-0.059	44.650	0.133	0.133	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.082	-0.064	47.572	0.126	0.126	0.000	0.000	0.000	0.000
373	A	374	GLU	-1	-0.770	-0.872	46.828	-6.815	-6.815	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.879	-0.929	46.011	-6.566	-6.566	0.000	0.000	0.000	0.000
375	A	376	GLU	-1	-0.821	-0.898	44.297	-7.167	-7.167	0.000	0.000	0.000	0.000
376	A	377	ALA	0	-0.001	-0.006	42.554	-0.203	-0.203	0.000	0.000	0.000	0.000
377	A	378	ILE	0	-0.008	-0.007	41.231	-0.201	-0.201	0.000	0.000	0.000	0.000
378	A	379	GLU	-1	-0.960	-0.968	40.995	-7.704	-7.704	0.000	0.000	0.000	0.000
379	A	380	VAL	0	-0.014	-0.016	38.122	-0.214	-0.214	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.021	-0.003	37.048	-0.306	-0.306	0.000	0.000	0.000	0.000
381	A	382	ASN	0	0.021	0.009	36.052	-0.453	-0.453	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.803	-0.872	36.510	-8.798	-8.798	0.000	0.000	0.000	0.000
383	A	384	SER	0	0.032	0.008	31.520	-0.292	-0.292	0.000	0.000	0.000	0.000
384	A	385	ASN	0	-0.038	-0.018	28.633	0.284	0.284	0.000	0.000	0.000	0.000
385	A	386	TYR	0	-0.076	-0.057	24.305	-0.178	-0.178	0.000	0.000	0.000	0.000
386	A	387	GLY	0	0.083	0.027	29.521	0.412	0.412	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.049	-0.012	25.737	0.023	0.023	0.000	0.000	0.000	0.000
388	A	389	GLY	0	0.018	-0.002	29.743	0.182	0.182	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.034	0.036	32.328	0.055	0.055	0.000	0.000	0.000	0.000
390	A	391	THR	0	-0.061	-0.041	34.843	-0.030	-0.030	0.000	0.000	0.000	0.000
391	A	392	ILE	0	-0.010	0.008	37.448	0.098	0.098	0.000	0.000	0.000	0.000
392	A	393	PHE	0	0.001	0.002	39.728	0.065	0.065	0.000	0.000	0.000	0.000
393	A	394	SER	0	-0.037	-0.064	43.233	0.114	0.114	0.000	0.000	0.000	0.000
394	A	395	SER	0	-0.052	-0.031	46.904	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	396	ASN	0	-0.025	0.000	49.592	0.026	0.026	0.000	0.000	0.000	0.000
396	A	397	GLN	0	0.057	0.020	47.715	-0.157	-0.157	0.000	0.000	0.000	0.000
397	A	398	GLU	-1	-0.837	-0.903	48.396	-6.538	-6.538	0.000	0.000	0.000	0.000
398	A	399	HIS	1	0.724	0.837	49.690	6.460	6.460	0.000	0.000	0.000	0.000
399	A	400	ALA	0	0.070	0.028	45.059	-0.093	-0.093	0.000	0.000	0.000	0.000
400	A	401	LYS	1	0.846	0.896	44.873	6.477	6.477	0.000	0.000	0.000	0.000
401	A	402	ALA	0	-0.031	-0.013	45.517	-0.094	-0.094	0.000	0.000	0.000	0.000
402	A	403	VAL	0	-0.008	-0.005	43.201	-0.018	-0.018	0.000	0.000	0.000	0.000
403	A	404	ALA	0	0.042	0.017	41.251	-0.117	-0.117	0.000	0.000	0.000	0.000
404	A	405	ALA	0	-0.043	-0.022	41.234	-0.143	-0.143	0.000	0.000	0.000	0.000
405	A	406	LYS	1	0.880	0.953	43.333	6.765	6.765	0.000	0.000	0.000	0.000
406	A	407	ILE	0	0.011	0.016	37.067	-0.028	-0.028	0.000	0.000	0.000	0.000
407	A	408	GLU	-1	-0.911	-0.945	36.679	-8.505	-8.505	0.000	0.000	0.000	0.000
408	A	409	THR	0	-0.056	-0.064	33.432	-0.408	-0.408	0.000	0.000	0.000	0.000
409	A	410	GLY	0	-0.045	-0.006	32.341	0.230	0.230	0.000	0.000	0.000	0.000
410	A	411	MET	0	-0.006	0.018	29.230	0.142	0.142	0.000	0.000	0.000	0.000
411	A	412	SER	0	-0.032	-0.029	34.648	0.109	0.109	0.000	0.000	0.000	0.000
412	A	413	PHE	0	-0.007	0.020	32.412	0.069	0.069	0.000	0.000	0.000	0.000
413	A	414	ILE	0	0.025	0.006	37.915	0.115	0.115	0.000	0.000	0.000	0.000
414	A	415	ASN	0	-0.036	-0.026	41.447	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	416	SER	0	-0.025	-0.023	37.722	-0.037	-0.037	0.000	0.000	0.000	0.000
416	A	417	GLY	0	0.061	0.049	34.169	-0.024	-0.024	0.000	0.000	0.000	0.000
417	A	418	TRP	0	-0.006	-0.002	26.787	0.100	0.100	0.000	0.000	0.000	0.000
418	A	419	THR	0	-0.009	-0.016	31.711	-0.074	-0.074	0.000	0.000	0.000	0.000
419	A	420	SER	0	0.027	0.014	29.436	-0.238	-0.238	0.000	0.000	0.000	0.000
420	A	421	LEU	0	-0.003	0.013	31.370	-0.040	-0.040	0.000	0.000	0.000	0.000
421	A	422	PRO	0	0.016	0.009	31.975	-0.117	-0.117	0.000	0.000	0.000	0.000
422	A	423	GLU	-1	-0.866	-0.950	33.037	-8.929	-8.929	0.000	0.000	0.000	0.000
423	A	424	LEU	0	-0.056	-0.023	33.995	0.234	0.234	0.000	0.000	0.000	0.000
424	A	425	PRO	0	-0.070	-0.015	32.608	-0.296	-0.296	0.000	0.000	0.000	0.000
425	A	426	PHE	0	0.060	0.005	25.883	0.090	0.090	0.000	0.000	0.000	0.000
426	A	427	GLY	0	0.081	0.024	27.887	-0.127	-0.127	0.000	0.000	0.000	0.000
427	A	428	GLY	0	-0.017	-0.017	28.159	0.378	0.378	0.000	0.000	0.000	0.000
428	A	429	ILE	0	-0.022	0.006	29.569	0.237	0.237	0.000	0.000	0.000	0.000
429	A	430	LYS	1	0.866	0.932	29.669	8.961	8.961	0.000	0.000	0.000	0.000
430	A	431	HIS	1	0.799	0.870	25.230	11.695	11.695	0.000	0.000	0.000	0.000
431	A	432	SER	0	0.007	-0.014	24.866	-0.382	-0.382	0.000	0.000	0.000	0.000
432	A	433	GLY	0	-0.048	-0.005	25.416	-0.297	-0.297	0.000	0.000	0.000	0.000
433	A	434	TYR	0	-0.060	-0.050	25.457	0.525	0.525	0.000	0.000	0.000	0.000
434	A	435	GLY	0	0.044	0.025	27.037	-0.403	-0.403	0.000	0.000	0.000	0.000
435	A	436	ARG	1	0.795	0.911	29.377	10.290	10.290	0.000	0.000	0.000	0.000
436	A	437	GLU	-1	-0.765	-0.893	24.082	-13.502	-13.502	0.000	0.000	0.000	0.000
437	A	438	LEU	0	0.038	0.028	28.206	0.149	0.149	0.000	0.000	0.000	0.000
438	A	439	SER	0	-0.005	0.000	30.680	0.326	0.326	0.000	0.000	0.000	0.000
439	A	440	GLU	-1	-0.839	-0.926	33.570	-8.412	-8.412	0.000	0.000	0.000	0.000
440	A	441	LEU	0	-0.038	-0.025	34.022	-0.082	-0.082	0.000	0.000	0.000	0.000
441	A	442	GLY	0	-0.011	0.011	30.189	-0.195	-0.195	0.000	0.000	0.000	0.000
442	A	443	PHE	0	-0.044	-0.020	29.862	-0.332	-0.332	0.000	0.000	0.000	0.000
443	A	444	THR	0	0.016	-0.006	31.887	-0.201	-0.201	0.000	0.000	0.000	0.000
444	A	445	SER	0	0.033	0.027	28.335	0.124	0.124	0.000	0.000	0.000	0.000
445	A	446	PHE	0	-0.017	-0.012	24.486	-0.031	-0.031	0.000	0.000	0.000	0.000
446	A	447	VAL	0	-0.001	0.026	29.317	-0.048	-0.048	0.000	0.000	0.000	0.000
447	A	448	ASN	0	-0.051	-0.032	32.780	0.101	0.101	0.000	0.000	0.000	0.000
448	A	449	GLU	-1	-0.901	-0.954	35.364	-8.628	-8.628	0.000	0.000	0.000	0.000
449	A	450	HIS	0	-0.080	-0.046	38.388	0.274	0.274	0.000	0.000	0.000	0.000
450	A	451	LEU	0	0.003	-0.005	40.643	0.128	0.128	0.000	0.000	0.000	0.000
451	A	452	ILE	0	-0.049	-0.018	44.155	0.002	0.002	0.000	0.000	0.000	0.000
452	A	453	TYR	0	-0.002	-0.030	47.069	0.055	0.055	0.000	0.000	0.000	0.000
453	A	454	ILE	0	-0.051	-0.019	50.448	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	455	PRO	0	-0.034	-0.002	53.997	0.020	0.020	0.000	0.000	0.000	0.000
455	A	456	ASN	-1	-0.936	-0.964	56.748	-5.292	-5.292	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)