FMO DATABASE

FMODB ID: GR971

Calculation Name: 6YEH-E-Xray547

Preferred Name:

Target Type:

Ligand Name: (4s)-2-methyl-2,4-pentanediol | potassium ion

Ligand 3-letter code: MPD | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6YEH

Chain ID: E

ChEMBL ID:

UniProt ID: Q43314

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	-6862159.620019
FMO2-HF: Nuclear repulsion	6706251.039519
FMO2-HF: Total energy	-155908.5805
FMO2-MP2: Total energy	-156363.170644

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:ASN)

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

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.
-49.96	-45.737	0.729	-1.749	-3.202	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.899 / q_NPA : 0.933

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	LEU	0	0.040	0.039	2.334	3.827	7.237	0.686	-1.576	-2.520	-0.009
4	A	5	ALA	0	0.050	0.030	2.855	7.630	8.146	0.046	-0.148	-0.415	-0.001
5	A	6	ALA	0	-0.033	-0.017	4.773	6.016	6.105	-0.001	-0.009	-0.078	0.000
291	A	292	GLY	0	-0.049	-0.036	4.743	-1.905	-1.860	-0.001	-0.008	-0.035	0.000
312	A	313	HIS	0	-0.001	-0.015	4.554	-3.850	-3.687	-0.001	-0.008	-0.154	0.000
6	A	7	THR	0	-0.002	-0.006	6.899	4.713	4.713	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.068	0.018	9.004	3.173	3.173	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.910	0.970	10.202	26.340	26.340	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.029	0.005	10.437	1.867	1.867	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.005	0.020	12.973	1.596	1.596	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.886	0.919	14.865	17.988	17.988	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.004	0.006	15.987	0.962	0.962	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.072	0.022	17.172	1.049	1.049	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.050	-0.035	18.919	0.937	0.937	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.759	0.856	20.743	14.457	14.457	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.009	0.021	20.494	0.453	0.453	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.023	-0.003	22.596	0.735	0.735	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.021	0.017	25.210	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.049	-0.024	22.404	0.335	0.335	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.755	-0.866	25.863	-11.051	-11.051	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.022	-0.020	24.094	-0.269	-0.269	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.876	0.928	24.107	10.542	10.542	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.051	0.036	25.234	-0.124	-0.124	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.761	-0.851	19.451	-15.532	-15.532	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.946	0.959	20.650	11.817	11.817	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.028	-0.019	21.464	-0.363	-0.363	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.029	0.016	20.373	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.066	-0.023	14.677	-0.666	-0.666	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.044	-0.020	17.122	-0.762	-0.762	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.017	0.008	17.656	0.262	0.262	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.005	-0.009	19.758	0.579	0.579	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.872	0.929	22.099	11.601	11.601	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.856	-0.912	17.660	-16.894	-16.894	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.018	-0.003	21.425	0.640	0.640	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.951	0.967	19.695	13.251	13.251	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.003	-0.004	22.914	0.487	0.487	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.849	-0.887	24.679	-10.257	-10.257	0.000	0.000	0.000	0.000
38	A	39	CYS	0	-0.078	-0.028	24.747	0.287	0.287	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.012	-0.022	26.619	-0.327	-0.327	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.039	-0.017	27.880	0.236	0.236	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.028	0.017	30.795	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.915	0.946	27.538	9.889	9.889	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.771	-0.864	31.881	-8.639	-8.639	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.878	-0.905	33.072	-8.679	-8.679	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.020	-0.007	35.380	0.206	0.206	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.086	-0.058	32.603	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.007	-0.008	32.054	-0.095	-0.095	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.004	0.004	26.808	-0.139	-0.139	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.005	-0.019	26.769	0.152	0.152	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.002	0.000	21.832	-0.414	-0.414	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.003	-0.003	19.088	0.340	0.340	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.063	0.029	20.144	-0.610	-0.610	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.042	-0.031	14.709	0.131	0.131	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.738	0.815	19.512	13.858	13.858	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.023	0.032	15.664	0.461	0.461	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.045	-0.054	18.501	0.126	0.126	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.030	0.040	17.016	0.126	0.126	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.794	-0.906	19.165	-12.385	-12.385	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.002	-0.006	21.873	0.062	0.062	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.030	0.024	24.939	0.572	0.572	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.818	0.894	23.273	12.550	12.550	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.002	0.015	26.955	0.222	0.222	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.035	-0.006	26.408	-0.265	-0.265	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.026	0.009	21.935	-0.385	-0.385	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.853	0.919	20.664	12.843	12.843	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.049	0.016	17.806	-0.751	-0.751	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.006	0.016	16.877	0.709	0.709	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.021	-0.003	17.756	-0.269	-0.269	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.902	0.972	8.901	24.061	24.061	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.065	-0.043	15.705	0.466	0.466	0.000	0.000	0.000	0.000
71	A	72	HIS	0	0.043	0.002	9.842	0.053	0.053	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.019	0.014	13.583	0.147	0.147	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.933	-0.963	8.396	-25.315	-25.315	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.054	-0.034	10.858	-0.580	-0.580	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.815	-0.904	8.330	-27.997	-27.997	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.013	-0.015	10.558	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.870	-0.915	9.778	-22.775	-22.775	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.977	-0.992	5.461	-38.178	-38.178	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.021	-0.020	8.443	0.811	0.811	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.024	-0.040	11.757	1.638	1.638	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.020	0.000	7.982	0.859	0.859	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.034	-0.035	7.715	1.137	1.137	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.009	0.008	10.626	1.236	1.236	0.000	0.000	0.000	0.000
84	A	85	GLN	0	0.030	0.012	12.540	0.567	0.567	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.020	-0.018	9.236	0.915	0.915	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.015	0.009	12.677	1.060	1.060	0.000	0.000	0.000	0.000
87	A	88	THR	0	0.004	-0.005	15.708	1.141	1.141	0.000	0.000	0.000	0.000
88	A	89	TRP	0	0.002	-0.008	13.621	1.363	1.363	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.875	0.928	13.639	19.906	19.906	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.051	-0.043	17.271	0.815	0.815	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.002	0.020	20.259	0.719	0.719	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.028	-0.009	18.370	0.693	0.693	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.010	-0.008	21.104	0.601	0.601	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.803	0.901	22.873	10.850	10.850	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.026	0.035	22.044	0.473	0.473	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.026	0.000	25.431	-0.348	-0.348	0.000	0.000	0.000	0.000
97	A	98	TYR	0	0.011	-0.013	23.056	0.069	0.069	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.059	0.038	21.553	-0.087	-0.087	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.015	0.005	17.835	0.033	0.033	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.024	-0.003	18.086	0.366	0.366	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.853	0.915	12.072	19.618	19.618	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.012	0.006	16.297	0.464	0.464	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.008	-0.005	16.486	-0.771	-0.771	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.007	-0.003	17.850	0.633	0.633	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.032	0.026	16.624	-0.639	-0.639	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.067	-0.029	17.601	0.631	0.631	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.743	-0.842	17.414	-15.240	-15.240	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.015	-0.006	18.030	0.641	0.641	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.088	-0.057	19.319	0.546	0.546	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.840	0.908	19.367	14.000	14.000	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.032	-0.006	23.084	0.316	0.316	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.019	-0.031	25.647	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.050	0.009	27.876	-0.227	-0.227	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.008	0.003	29.222	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.776	-0.866	28.039	-9.920	-9.920	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.022	0.012	22.981	-0.204	-0.204	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.821	-0.865	26.636	-9.014	-9.014	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.794	0.866	29.477	8.827	8.827	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.012	0.010	23.177	0.036	0.036	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.005	-0.002	25.801	-0.336	-0.336	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.687	0.820	26.774	8.715	8.715	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.020	0.013	28.988	0.035	0.035	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.029	-0.001	21.712	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.008	-0.018	26.874	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.067	-0.059	28.714	0.039	0.039	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.836	0.937	27.779	9.810	9.810	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.044	0.023	24.486	-0.173	-0.173	0.000	0.000	0.000	0.000
128	A	129	HIS	1	0.824	0.909	28.262	8.924	8.924	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.901	-0.948	31.097	-9.458	-9.458	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.039	-0.017	27.070	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.032	-0.004	25.276	-0.373	-0.373	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.048	0.007	27.913	0.398	0.398	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.009	0.000	29.325	-0.278	-0.278	0.000	0.000	0.000	0.000
134	A	135	HIS	0	0.037	0.011	30.602	-0.329	-0.329	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.033	-0.016	27.848	0.114	0.114	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.738	-0.833	22.886	-13.345	-13.345	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.035	0.043	24.476	0.284	0.284	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.011	0.008	22.160	-0.501	-0.501	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.018	-0.007	20.004	0.420	0.420	0.000	0.000	0.000	0.000
140	A	141	PRO	0	-0.011	-0.009	19.906	-0.327	-0.327	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.814	-0.900	13.580	-19.745	-19.745	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.021	-0.008	11.282	0.299	0.299	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.039	0.022	14.608	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.037	-0.025	17.488	0.779	0.779	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.046	0.007	20.148	-0.309	-0.309	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.029	0.007	22.811	0.173	0.173	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.031	0.020	26.160	0.331	0.331	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.031	0.015	22.841	0.105	0.105	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.014	0.012	22.509	0.174	0.174	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.016	0.012	26.879	0.265	0.265	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.023	-0.009	26.452	0.081	0.081	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.016	0.009	24.357	0.170	0.170	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.012	0.008	29.031	0.200	0.200	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.811	-0.885	31.810	-8.020	-8.020	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.810	-0.883	31.676	-8.386	-8.386	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.010	-0.011	30.876	0.203	0.203	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.009	-0.035	33.342	0.213	0.213	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.794	0.906	36.000	8.446	8.446	0.000	0.000	0.000	0.000
159	A	160	PHE	0	-0.050	-0.019	34.512	0.151	0.151	0.000	0.000	0.000	0.000
160	A	161	HIS	0	0.011	0.020	34.734	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.066	0.053	38.286	0.111	0.111	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.007	-0.011	36.563	-0.291	-0.291	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.019	0.005	33.917	0.024	0.024	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.011	-0.002	33.014	-0.335	-0.335	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.022	0.003	31.154	-0.269	-0.269	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.013	-0.005	29.123	-0.260	-0.260	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.005	-0.002	25.630	-0.419	-0.419	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.042	0.006	23.648	0.210	0.210	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.003	-0.025	24.069	-0.476	-0.476	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.796	0.892	25.046	9.802	9.802	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.043	0.011	28.422	-0.115	-0.115	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.032	0.019	30.749	0.052	0.052	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.889	-0.942	33.019	-8.266	-8.266	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.058	-0.030	32.403	0.149	0.149	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.024	0.019	33.663	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.059	-0.014	30.095	-0.237	-0.237	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.006	-0.024	28.633	0.306	0.306	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.059	0.036	29.576	-0.245	-0.245	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.047	0.020	29.200	-0.195	-0.195	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.808	0.882	24.099	10.521	10.521	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.903	-0.942	23.746	-11.637	-11.637	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.015	0.014	23.139	-0.506	-0.506	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.007	0.013	23.171	-0.291	-0.291	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.010	-0.017	17.141	0.101	0.101	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.051	0.033	20.555	-0.344	-0.344	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.892	0.951	21.883	10.264	10.264	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.041	-0.001	22.586	0.259	0.259	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.013	0.011	18.284	0.050	0.050	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.035	0.012	21.088	0.215	0.215	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.016	-0.022	24.597	0.388	0.388	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.023	0.014	22.382	0.261	0.261	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.029	-0.032	22.435	-0.143	-0.143	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.827	-0.923	23.921	-9.784	-9.784	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.052	-0.025	25.666	0.268	0.268	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.022	-0.008	21.625	0.159	0.159	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.018	-0.009	25.556	0.212	0.212	0.000	0.000	0.000	0.000
197	A	198	ASN	0	0.058	0.026	27.951	0.363	0.363	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.898	-0.939	28.368	-9.991	-9.991	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.029	-0.008	25.919	0.146	0.146	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.006	0.006	30.337	0.117	0.117	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.833	0.919	29.436	10.247	10.247	0.000	0.000	0.000	0.000
202	A	203	THR	0	0.045	0.027	30.911	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.034	-0.032	26.903	-0.136	-0.136	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.004	0.012	29.620	-0.111	-0.111	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.005	0.002	32.871	0.029	0.029	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.013	-0.012	28.418	0.031	0.031	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.809	0.902	27.282	10.173	10.173	0.000	0.000	0.000	0.000
208	A	209	PHE	0	0.033	0.006	22.962	-0.419	-0.419	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.034	0.024	19.925	0.365	0.365	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.019	-0.007	19.300	-0.611	-0.611	0.000	0.000	0.000	0.000
211	A	212	GLN	0	0.056	0.021	12.320	-0.314	-0.314	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.021	0.010	15.515	-1.244	-1.244	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.040	0.000	16.971	0.412	0.412	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.068	0.038	17.746	0.449	0.449	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.027	-0.014	18.760	0.671	0.671	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.016	0.001	16.151	0.495	0.495	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.086	0.040	18.403	0.377	0.377	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.040	-0.020	19.641	0.640	0.640	0.000	0.000	0.000	0.000
219	A	220	TRP	0	0.028	0.003	22.674	0.743	0.743	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.001	0.004	21.216	0.397	0.397	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.035	0.015	23.206	0.396	0.396	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.885	0.944	25.043	9.978	9.978	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.021	-0.007	26.434	0.373	0.373	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.019	0.017	23.154	0.350	0.350	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.016	-0.006	27.618	0.386	0.386	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.865	-0.937	30.336	-9.165	-9.165	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.775	0.887	29.982	9.957	9.957	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.054	0.029	32.371	0.102	0.102	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.004	0.006	29.053	0.041	0.041	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.847	0.934	29.767	9.292	9.292	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.004	0.003	24.772	-0.317	-0.317	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.008	0.009	26.048	0.324	0.324	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.022	0.007	23.544	0.171	0.171	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.014	0.001	22.269	-0.371	-0.371	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.010	0.021	18.421	-0.159	-0.159	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.784	-0.892	19.193	-13.368	-13.368	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.015	0.001	17.572	-0.553	-0.553	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.068	-0.048	19.257	0.300	0.300	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.028	0.000	22.145	0.398	0.398	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.024	0.002	21.379	-0.564	-0.564	0.000	0.000	0.000	0.000
241	A	242	ILE	0	0.008	0.009	23.348	0.434	0.434	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.863	0.915	25.785	10.919	10.919	0.000	0.000	0.000	0.000
243	A	244	ASN	0	0.041	0.001	28.095	0.410	0.410	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.888	0.944	30.745	8.441	8.441	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.843	-0.929	32.162	-8.496	-8.496	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.034	-0.021	31.071	0.092	0.092	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.017	0.006	26.824	0.223	0.223	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.880	-0.938	30.780	-8.752	-8.752	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.010	-0.003	27.307	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	251	PRO	0	-0.016	-0.013	30.553	-0.102	-0.102	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.032	0.024	33.215	0.038	0.038	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.022	0.024	26.440	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.021	-0.005	26.641	-0.198	-0.198	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.922	0.963	29.827	8.173	8.173	0.000	0.000	0.000	0.000
255	A	256	HIS	0	0.031	0.029	29.312	0.240	0.240	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.037	-0.041	25.156	-0.116	-0.116	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.886	0.944	27.487	9.352	9.352	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.930	-0.947	29.193	-8.737	-8.737	0.000	0.000	0.000	0.000
259	A	260	HIS	0	-0.049	-0.047	30.158	0.210	0.210	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.885	0.950	25.640	10.450	10.450	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.041	0.020	24.501	-0.532	-0.532	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.036	-0.029	24.059	0.452	0.452	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.941	0.967	26.047	10.611	10.611	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.012	-0.018	27.692	0.173	0.173	0.000	0.000	0.000	0.000
265	A	266	PHE	0	-0.025	-0.006	30.165	0.279	0.279	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.864	-0.923	31.871	-8.459	-8.459	0.000	0.000	0.000	0.000
267	A	268	GLY	0	-0.006	-0.009	34.788	0.087	0.087	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.088	-0.050	29.658	-0.127	-0.127	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.864	-0.915	31.166	-9.297	-9.297	0.000	0.000	0.000	0.000
270	A	271	PRO	0	-0.040	-0.027	28.261	-0.410	-0.410	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.023	-0.015	23.593	0.193	0.193	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.799	-0.903	21.452	-14.676	-14.676	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.031	-0.016	19.758	-0.313	-0.313	0.000	0.000	0.000	0.000
274	A	275	ASN	0	-0.049	-0.028	17.088	-1.545	-1.545	0.000	0.000	0.000	0.000
275	A	276	SER	0	-0.030	-0.020	17.408	-0.429	-0.429	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.017	0.002	17.254	0.063	0.063	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.020	-0.017	13.545	0.382	0.382	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.012	0.004	17.052	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.830	-0.901	19.831	-11.291	-11.291	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.950	-0.976	22.659	-11.505	-11.505	0.000	0.000	0.000	0.000
281	A	282	CYS	0	-0.091	-0.044	22.820	0.085	0.085	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.770	-0.857	24.888	-10.835	-10.835	0.000	0.000	0.000	0.000
283	A	284	ILE	0	-0.048	-0.033	21.085	-0.390	-0.390	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.064	0.037	16.274	0.159	0.159	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.029	-0.023	17.118	-0.488	-0.488	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.032	0.030	11.902	0.225	0.225	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.015	-0.019	13.595	-0.446	-0.446	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.040	-0.016	12.598	0.804	0.804	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.006	-0.013	7.582	-0.147	-0.147	0.000	0.000	0.000	0.000
290	A	291	GLY	0	0.036	0.015	4.986	0.958	0.958	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.021	0.008	5.550	1.206	1.206	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.009	0.010	9.093	2.557	2.557	0.000	0.000	0.000	0.000
294	A	295	ASN	0	-0.021	-0.037	7.325	-0.947	-0.947	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.966	0.978	9.246	23.537	23.537	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.955	-0.975	11.498	-19.197	-19.197	0.000	0.000	0.000	0.000
297	A	298	ASN	0	-0.006	-0.002	11.921	0.710	0.710	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.006	0.006	13.048	1.038	1.038	0.000	0.000	0.000	0.000
299	A	300	ASN	0	-0.041	-0.023	14.917	1.231	1.231	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.869	-0.951	18.545	-14.087	-14.087	0.000	0.000	0.000	0.000
301	A	302	ILE	0	-0.048	-0.006	14.635	0.447	0.447	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.894	0.944	19.263	12.782	12.782	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.026	0.012	20.227	0.437	0.437	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.909	0.961	21.297	11.149	11.149	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.031	-0.023	21.140	0.069	0.069	0.000	0.000	0.000	0.000
306	A	307	ILE	0	0.073	0.037	14.533	-0.086	-0.086	0.000	0.000	0.000	0.000
307	A	308	ILE	0	-0.022	-0.013	17.386	0.017	0.017	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.738	-0.828	11.565	-25.065	-25.065	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.011	-0.005	13.904	0.121	0.121	0.000	0.000	0.000	0.000
310	A	311	ALA	0	-0.032	-0.012	10.234	0.329	0.329	0.000	0.000	0.000	0.000
311	A	312	ASN	0	-0.011	-0.028	8.484	0.887	0.887	0.000	0.000	0.000	0.000
313	A	314	PRO	0	-0.036	0.008	5.595	-5.097	-5.097	0.000	0.000	0.000	0.000
314	A	315	THR	0	-0.009	-0.017	8.164	0.272	0.272	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.853	-0.924	5.593	-38.702	-38.702	0.000	0.000	0.000	0.000
316	A	317	PRO	0	0.013	-0.026	6.186	3.302	3.302	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.829	-0.910	9.170	-25.766	-25.766	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.007	0.000	10.080	2.718	2.718	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.804	-0.885	11.144	-21.166	-21.166	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.977	-0.978	12.964	-19.275	-19.275	0.000	0.000	0.000	0.000
321	A	322	ILE	0	-0.035	-0.021	13.623	1.618	1.618	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.021	-0.012	13.712	1.347	1.347	0.000	0.000	0.000	0.000
323	A	324	SER	0	0.011	0.014	17.049	1.458	1.458	0.000	0.000	0.000	0.000
324	A	325	LYS	1	0.892	0.946	18.846	14.273	14.273	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.854	0.940	18.855	15.701	15.701	0.000	0.000	0.000	0.000
326	A	327	GLY	0	-0.029	-0.005	21.970	0.511	0.511	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.057	-0.025	18.757	0.473	0.473	0.000	0.000	0.000	0.000
328	A	329	VAL	0	-0.057	-0.027	19.619	-0.485	-0.485	0.000	0.000	0.000	0.000
329	A	330	ILE	0	0.040	0.022	13.797	0.162	0.162	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.008	-0.005	17.235	0.240	0.240	0.000	0.000	0.000	0.000
331	A	332	PRO	0	-0.019	0.002	14.000	-0.563	-0.563	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.744	-0.864	9.598	-25.202	-25.202	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.094	-0.050	13.087	1.236	1.236	0.000	0.000	0.000	0.000
334	A	335	TYR	0	-0.011	-0.032	14.672	0.979	0.979	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.005	0.016	15.879	0.783	0.783	0.000	0.000	0.000	0.000
336	A	337	ASN	0	0.022	0.021	12.635	1.231	1.231	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.052	-0.045	17.057	0.359	0.359	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.072	0.026	19.039	0.504	0.504	0.000	0.000	0.000	0.000
339	A	340	GLY	0	0.008	0.012	19.857	0.520	0.520	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.003	0.000	18.913	0.397	0.397	0.000	0.000	0.000	0.000
341	A	342	THR	0	-0.007	0.002	20.854	0.566	0.566	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.022	0.006	23.977	0.434	0.434	0.000	0.000	0.000	0.000
343	A	344	SER	0	-0.081	-0.049	22.639	0.303	0.303	0.000	0.000	0.000	0.000
344	A	345	TYR	0	0.036	0.008	24.719	0.353	0.353	0.000	0.000	0.000	0.000
345	A	346	PHE	0	0.054	0.014	26.720	0.340	0.340	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.771	-0.836	27.725	-10.323	-10.323	0.000	0.000	0.000	0.000
347	A	348	TRP	0	0.007	0.006	28.278	0.291	0.291	0.000	0.000	0.000	0.000
348	A	349	VAL	0	-0.007	-0.007	30.135	0.316	0.316	0.000	0.000	0.000	0.000
349	A	350	GLN	0	0.012	-0.003	31.592	0.472	0.472	0.000	0.000	0.000	0.000
350	A	351	ASN	0	-0.034	-0.033	31.681	0.004	0.004	0.000	0.000	0.000	0.000
351	A	352	ILE	0	-0.028	-0.012	33.188	0.231	0.231	0.000	0.000	0.000	0.000
352	A	353	GLN	0	-0.033	-0.024	35.918	0.225	0.225	0.000	0.000	0.000	0.000
353	A	354	GLY	0	-0.012	0.014	37.952	0.209	0.209	0.000	0.000	0.000	0.000
354	A	355	PHE	0	-0.032	-0.011	38.549	0.173	0.173	0.000	0.000	0.000	0.000
355	A	356	MET	0	-0.029	-0.009	35.671	-0.292	-0.292	0.000	0.000	0.000	0.000
356	A	357	TRP	0	-0.036	-0.040	32.468	0.052	0.052	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.867	-0.927	35.926	-7.527	-7.527	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.838	-0.935	31.597	-9.581	-9.581	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.893	-0.950	33.395	-8.441	-8.441	0.000	0.000	0.000	0.000
360	A	361	LYS	1	0.905	0.959	35.000	8.220	8.220	0.000	0.000	0.000	0.000
361	A	362	VAL	0	-0.019	-0.007	29.408	-0.215	-0.215	0.000	0.000	0.000	0.000
362	A	363	ASN	0	-0.082	-0.065	30.028	-0.686	-0.686	0.000	0.000	0.000	0.000
363	A	364	ASP	-1	-0.892	-0.942	30.810	-8.950	-8.950	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.851	-0.921	31.668	-9.009	-9.009	0.000	0.000	0.000	0.000
365	A	366	LEU	0	-0.042	-0.005	24.501	-0.312	-0.312	0.000	0.000	0.000	0.000
366	A	367	LYS	1	0.942	0.978	27.623	9.340	9.340	0.000	0.000	0.000	0.000
367	A	368	THR	0	0.003	0.018	29.432	-0.137	-0.137	0.000	0.000	0.000	0.000
368	A	369	TYR	0	-0.001	-0.018	26.837	-0.075	-0.075	0.000	0.000	0.000	0.000
369	A	370	MET	0	0.002	0.045	21.291	-0.181	-0.181	0.000	0.000	0.000	0.000
370	A	371	THR	0	-0.017	-0.012	25.580	-0.200	-0.200	0.000	0.000	0.000	0.000
371	A	372	ARG	1	0.912	0.976	28.230	9.973	9.973	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.012	-0.019	23.830	-0.150	-0.150	0.000	0.000	0.000	0.000
373	A	374	PHE	0	0.047	0.021	22.641	-0.220	-0.220	0.000	0.000	0.000	0.000
374	A	375	LYS	1	0.938	0.970	25.147	9.453	9.453	0.000	0.000	0.000	0.000
375	A	376	ASP	-1	-0.790	-0.893	26.695	-10.521	-10.521	0.000	0.000	0.000	0.000
376	A	377	LEU	0	-0.026	-0.006	19.917	-0.045	-0.045	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.854	0.924	24.248	10.794	10.794	0.000	0.000	0.000	0.000
378	A	379	GLU	-1	-0.886	-0.952	26.171	-9.889	-9.889	0.000	0.000	0.000	0.000
379	A	380	MET	0	-0.043	0.007	24.002	0.298	0.298	0.000	0.000	0.000	0.000
380	A	381	CYS	0	-0.024	-0.005	22.032	-0.106	-0.106	0.000	0.000	0.000	0.000
381	A	382	LYS	1	0.893	0.955	24.852	10.193	10.193	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.047	-0.029	28.148	0.281	0.281	0.000	0.000	0.000	0.000
383	A	384	HIS	0	-0.002	-0.021	24.416	-0.041	-0.041	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.044	-0.002	25.369	-0.140	-0.140	0.000	0.000	0.000	0.000
385	A	386	CYS	0	-0.054	0.000	21.010	-0.277	-0.277	0.000	0.000	0.000	0.000
386	A	387	ASP	-1	-0.750	-0.887	16.866	-17.621	-17.621	0.000	0.000	0.000	0.000
387	A	388	LEU	0	0.022	-0.009	18.543	0.207	0.207	0.000	0.000	0.000	0.000
388	A	389	ARG	1	0.719	0.814	11.176	24.489	24.489	0.000	0.000	0.000	0.000
389	A	390	MET	0	0.016	0.016	14.427	-0.117	-0.117	0.000	0.000	0.000	0.000
390	A	391	GLY	0	0.043	0.035	17.650	0.552	0.552	0.000	0.000	0.000	0.000
391	A	392	ALA	0	-0.025	-0.011	17.080	0.548	0.548	0.000	0.000	0.000	0.000
392	A	393	PHE	0	0.036	-0.001	11.092	0.136	0.136	0.000	0.000	0.000	0.000
393	A	394	THR	0	-0.015	-0.036	17.115	0.429	0.429	0.000	0.000	0.000	0.000
394	A	395	LEU	0	-0.041	-0.017	20.555	0.653	0.653	0.000	0.000	0.000	0.000
395	A	396	GLY	0	-0.006	-0.013	19.401	0.522	0.522	0.000	0.000	0.000	0.000
396	A	397	VAL	0	0.024	0.004	17.990	0.507	0.507	0.000	0.000	0.000	0.000
397	A	398	ASN	0	0.011	0.011	20.659	0.772	0.772	0.000	0.000	0.000	0.000
398	A	399	ARG	1	0.807	0.890	23.868	12.352	12.352	0.000	0.000	0.000	0.000
399	A	400	VAL	0	0.018	0.011	20.857	0.433	0.433	0.000	0.000	0.000	0.000
400	A	401	ALA	0	0.013	0.026	24.001	0.364	0.364	0.000	0.000	0.000	0.000
401	A	402	GLN	0	-0.039	-0.030	25.568	0.618	0.618	0.000	0.000	0.000	0.000
402	A	403	ALA	0	-0.008	-0.001	27.073	0.348	0.348	0.000	0.000	0.000	0.000
403	A	404	THR	0	-0.009	-0.023	25.870	0.191	0.191	0.000	0.000	0.000	0.000
404	A	405	ILE	0	-0.040	-0.024	28.505	0.276	0.276	0.000	0.000	0.000	0.000
405	A	406	LEU	0	-0.048	-0.028	31.190	0.297	0.297	0.000	0.000	0.000	0.000
406	A	407	ARG	1	0.819	0.914	29.234	10.208	10.208	0.000	0.000	0.000	0.000
407	A	408	GLY	0	0.020	0.035	32.768	0.213	0.213	0.000	0.000	0.000	0.000
408	A	409	TRP	0	-0.038	-0.044	28.873	-0.242	-0.242	0.000	0.000	0.000	0.000
409	A	410	GLY	0	-0.029	-0.009	33.860	0.060	0.060	0.000	0.000	0.000	0.000
410	A	411	ALA	-1	-0.942	-0.955	37.176	-7.834	-7.834	0.000	0.000	0.000	0.000

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