FMO DATABASE

FMODB ID: 7KR1K

Calculation Name: 6AL2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2r)-2,3-dihydroxypropyl (9z)-octadec-9-enoate

Ligand 3-letter code: OLC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6AL2

Chain ID: A

ChEMBL ID:

UniProt ID: P25714

Base Structure: X-ray

Registration Date: 2025-10-06

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	484
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8749427.063467
FMO2-HF: Nuclear repulsion	8558354.108085
FMO2-HF: Total energy	-191072.955383
FMO2-MP2: Total energy	-191627.290081

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:49:ASP)

Summations of interaction energy for fragment #1(A:49:ASP)

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.
-22.639	-15.64	10.519	-7.723	-9.797	-0.009

Interaction energy analysis for fragmet #1(A:49:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.034

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	51	GLY	0	0.044	0.036	3.877	-6.612	-4.445	-0.004	-1.176	-0.986	0.005
67	A	115	THR	0	0.020	-0.005	3.267	-1.204	-0.926	0.020	-0.063	-0.235	0.000
68	A	116	GLY	0	0.026	-0.006	1.919	-1.355	-2.831	5.338	-2.725	-1.136	-0.005
69	A	117	ARG	1	0.798	0.912	2.937	12.195	11.240	0.062	1.351	-0.458	-0.003
70	A	118	ASP	-1	-0.724	-0.838	4.480	-2.630	-2.547	-0.001	-0.017	-0.065	0.000
141	A	189	GLU	-1	-0.888	-0.961	2.988	-19.595	-17.941	0.071	-0.913	-0.812	-0.009
143	A	191	SER	0	-0.034	-0.045	2.243	-2.077	-1.411	2.485	-1.759	-1.392	-0.005
144	A	192	THR	0	0.010	0.014	4.130	0.434	0.526	-0.001	-0.048	-0.044	0.000
241	A	289	LYS	1	0.882	0.964	3.393	-0.947	-0.693	0.013	-0.067	-0.201	0.000
242	A	290	SER	0	0.013	0.002	4.745	1.696	1.922	-0.001	-0.020	-0.205	0.000
243	A	291	GLN	0	0.048	0.041	3.194	-3.303	-1.922	0.168	-0.540	-1.010	-0.004
244	A	292	PRO	0	-0.047	-0.026	2.181	-7.504	-5.042	2.366	-1.683	-3.146	0.012
245	A	293	VAL	0	0.021	0.023	4.017	2.503	2.670	0.003	-0.063	-0.107	0.000
4	A	52	VAL	0	-0.007	0.002	6.407	-1.696	-1.696	0.000	0.000	0.000	0.000
5	A	53	PRO	0	-0.014	0.015	9.133	0.616	0.616	0.000	0.000	0.000	0.000
6	A	54	ALA	0	0.039	0.023	12.299	0.265	0.265	0.000	0.000	0.000	0.000
7	A	55	SER	0	0.019	0.010	15.935	-0.134	-0.134	0.000	0.000	0.000	0.000
8	A	56	GLY	0	0.036	0.015	18.408	0.043	0.043	0.000	0.000	0.000	0.000
9	A	57	GLN	0	0.003	0.009	20.372	0.007	0.007	0.000	0.000	0.000	0.000
10	A	58	GLY	0	0.054	0.028	22.856	-0.096	-0.096	0.000	0.000	0.000	0.000
11	A	59	LYS	1	0.830	0.928	23.781	0.785	0.785	0.000	0.000	0.000	0.000
12	A	60	LEU	0	0.041	0.039	24.874	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	61	ILE	0	-0.010	-0.003	23.933	0.044	0.044	0.000	0.000	0.000	0.000
14	A	62	SER	0	0.016	0.000	27.048	0.014	0.014	0.000	0.000	0.000	0.000
15	A	63	VAL	0	-0.007	-0.017	25.310	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	64	LYS	1	0.905	0.969	28.532	0.496	0.496	0.000	0.000	0.000	0.000
17	A	65	THR	0	-0.011	-0.018	29.621	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	66	ASP	-1	-0.787	-0.898	32.477	-0.287	-0.287	0.000	0.000	0.000	0.000
19	A	67	VAL	0	-0.022	-0.006	30.781	0.021	0.021	0.000	0.000	0.000	0.000
20	A	68	LEU	0	-0.034	-0.005	26.479	0.003	0.003	0.000	0.000	0.000	0.000
21	A	69	ASP	-1	-0.907	-0.961	30.471	-0.449	-0.449	0.000	0.000	0.000	0.000
22	A	70	LEU	0	0.016	0.018	24.002	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	71	THR	0	-0.019	-0.018	26.388	0.009	0.009	0.000	0.000	0.000	0.000
24	A	72	ILE	0	0.005	-0.002	20.721	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	73	ASN	0	-0.031	-0.027	21.028	0.006	0.006	0.000	0.000	0.000	0.000
26	A	74	THR	0	-0.012	-0.039	20.221	-0.123	-0.123	0.000	0.000	0.000	0.000
27	A	75	ARG	1	0.814	0.911	17.985	1.300	1.300	0.000	0.000	0.000	0.000
28	A	76	GLY	0	0.008	0.001	15.165	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	77	GLY	0	0.007	0.006	15.350	-0.129	-0.129	0.000	0.000	0.000	0.000
30	A	78	ASP	-1	-0.752	-0.847	15.568	-1.765	-1.765	0.000	0.000	0.000	0.000
31	A	79	VAL	0	-0.017	-0.015	18.094	0.092	0.092	0.000	0.000	0.000	0.000
32	A	80	GLU	-1	-0.885	-0.950	21.031	-0.882	-0.882	0.000	0.000	0.000	0.000
33	A	81	GLN	0	-0.014	-0.010	23.592	0.092	0.092	0.000	0.000	0.000	0.000
34	A	82	ALA	0	-0.012	-0.006	25.468	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	83	LEU	0	0.009	0.014	27.531	0.043	0.043	0.000	0.000	0.000	0.000
36	A	84	LEU	0	0.038	0.011	29.236	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	85	PRO	0	-0.030	-0.023	32.667	0.026	0.026	0.000	0.000	0.000	0.000
38	A	86	ALA	0	-0.021	0.001	35.017	0.016	0.016	0.000	0.000	0.000	0.000
39	A	87	TYR	0	0.003	-0.002	33.748	0.019	0.019	0.000	0.000	0.000	0.000
40	A	88	PRO	0	0.012	0.016	36.899	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	89	LYS	1	0.967	0.994	36.408	0.201	0.201	0.000	0.000	0.000	0.000
42	A	90	GLU	-1	-0.922	-0.962	38.309	-0.109	-0.109	0.000	0.000	0.000	0.000
43	A	91	LEU	0	0.035	0.017	41.228	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	92	ASN	0	-0.039	-0.025	44.345	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	93	SER	0	-0.011	0.005	42.083	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	94	THR	0	0.001	-0.021	43.486	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	95	GLN	0	-0.002	0.007	38.604	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	96	PRO	0	0.029	0.024	34.831	0.016	0.016	0.000	0.000	0.000	0.000
49	A	97	PHE	0	-0.004	-0.003	30.771	0.003	0.003	0.000	0.000	0.000	0.000
50	A	98	GLN	0	-0.022	-0.007	30.053	0.000	0.000	0.000	0.000	0.000	0.000
51	A	99	LEU	0	-0.033	-0.006	25.893	0.021	0.021	0.000	0.000	0.000	0.000
52	A	100	LEU	0	-0.044	-0.015	22.145	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	101	GLU	-1	-0.855	-0.943	25.821	-0.293	-0.293	0.000	0.000	0.000	0.000
54	A	102	THR	0	0.009	0.010	23.925	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	103	SER	0	-0.024	-0.017	26.624	0.005	0.005	0.000	0.000	0.000	0.000
56	A	104	PRO	0	-0.029	-0.027	29.355	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	105	GLN	0	-0.037	-0.015	31.677	0.018	0.018	0.000	0.000	0.000	0.000
58	A	106	PHE	0	0.000	0.001	27.382	0.033	0.033	0.000	0.000	0.000	0.000
59	A	107	ILE	0	0.009	0.005	22.632	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	108	TYR	0	0.001	-0.019	21.802	0.053	0.053	0.000	0.000	0.000	0.000
61	A	109	GLN	0	0.039	0.016	19.934	0.018	0.018	0.000	0.000	0.000	0.000
62	A	110	ALA	0	0.032	0.022	18.024	0.036	0.036	0.000	0.000	0.000	0.000
63	A	111	GLN	0	-0.052	-0.033	14.437	0.066	0.066	0.000	0.000	0.000	0.000
64	A	112	SER	0	0.031	0.008	11.785	0.060	0.060	0.000	0.000	0.000	0.000
65	A	113	GLY	0	0.001	0.006	10.333	0.273	0.273	0.000	0.000	0.000	0.000
66	A	114	LEU	0	-0.022	-0.003	7.693	-0.435	-0.435	0.000	0.000	0.000	0.000
71	A	119	GLY	0	0.021	0.020	5.999	1.269	1.269	0.000	0.000	0.000	0.000
72	A	120	PRO	0	0.015	0.007	7.442	0.361	0.361	0.000	0.000	0.000	0.000
73	A	121	ASP	-1	-0.805	-0.922	9.381	-2.765	-2.765	0.000	0.000	0.000	0.000
74	A	122	ASN	0	-0.014	-0.016	4.913	2.231	2.231	0.000	0.000	0.000	0.000
75	A	123	PRO	0	-0.002	-0.007	8.117	0.477	0.477	0.000	0.000	0.000	0.000
76	A	124	ALA	0	-0.045	-0.012	7.784	0.584	0.584	0.000	0.000	0.000	0.000
77	A	125	ASN	0	-0.067	-0.042	7.446	0.926	0.926	0.000	0.000	0.000	0.000
78	A	126	GLY	0	0.000	0.016	11.077	0.387	0.387	0.000	0.000	0.000	0.000
79	A	127	PRO	0	-0.058	-0.033	13.855	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	128	ARG	1	0.819	0.881	12.837	2.084	2.084	0.000	0.000	0.000	0.000
81	A	129	PRO	0	0.013	0.016	13.708	0.329	0.329	0.000	0.000	0.000	0.000
82	A	130	LEU	0	-0.047	-0.024	16.649	0.102	0.102	0.000	0.000	0.000	0.000
83	A	131	TYR	0	-0.029	-0.009	13.641	0.031	0.031	0.000	0.000	0.000	0.000
84	A	132	ASN	0	-0.036	-0.015	20.462	0.184	0.184	0.000	0.000	0.000	0.000
85	A	133	VAL	0	0.001	-0.018	23.592	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	134	GLU	-1	-0.904	-0.943	26.007	-0.744	-0.744	0.000	0.000	0.000	0.000
87	A	135	LYS	1	0.870	0.944	29.212	0.668	0.668	0.000	0.000	0.000	0.000
88	A	136	ASP	-1	-0.762	-0.878	29.268	-0.678	-0.678	0.000	0.000	0.000	0.000
89	A	137	ALA	0	-0.054	-0.022	30.596	0.004	0.004	0.000	0.000	0.000	0.000
90	A	138	TYR	0	-0.009	0.002	27.727	0.013	0.013	0.000	0.000	0.000	0.000
91	A	139	VAL	0	0.014	-0.009	30.801	0.007	0.007	0.000	0.000	0.000	0.000
92	A	140	LEU	0	-0.006	0.015	31.637	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	141	ALA	0	0.028	0.026	33.691	0.024	0.024	0.000	0.000	0.000	0.000
94	A	142	GLU	-1	-0.844	-0.915	37.113	-0.252	-0.252	0.000	0.000	0.000	0.000
95	A	143	GLY	0	-0.016	-0.001	39.589	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	144	GLN	0	-0.021	-0.014	34.370	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	145	ASN	0	0.004	-0.008	32.549	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	146	GLU	-1	-0.838	-0.899	27.628	-0.518	-0.518	0.000	0.000	0.000	0.000
99	A	147	LEU	0	-0.004	0.001	28.373	0.007	0.007	0.000	0.000	0.000	0.000
100	A	148	GLN	0	-0.042	-0.032	25.287	-0.074	-0.074	0.000	0.000	0.000	0.000
101	A	149	VAL	0	-0.012	-0.017	23.934	0.040	0.040	0.000	0.000	0.000	0.000
102	A	150	PRO	0	0.011	0.007	22.090	-0.090	-0.090	0.000	0.000	0.000	0.000
103	A	151	MET	0	-0.023	0.002	19.666	0.048	0.048	0.000	0.000	0.000	0.000
104	A	152	THR	0	0.019	0.015	19.558	-0.156	-0.156	0.000	0.000	0.000	0.000
105	A	153	TYR	0	0.023	0.005	15.502	0.136	0.136	0.000	0.000	0.000	0.000
106	A	154	THR	0	0.001	0.001	18.395	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	155	ASP	-1	-0.791	-0.875	15.195	-2.351	-2.351	0.000	0.000	0.000	0.000
108	A	156	ALA	0	-0.011	-0.022	17.964	0.158	0.158	0.000	0.000	0.000	0.000
109	A	157	ALA	0	-0.050	-0.018	17.471	0.137	0.137	0.000	0.000	0.000	0.000
110	A	158	GLY	0	0.021	0.017	19.556	0.084	0.084	0.000	0.000	0.000	0.000
111	A	159	ASN	0	-0.034	-0.033	15.357	0.149	0.149	0.000	0.000	0.000	0.000
112	A	160	THR	0	-0.003	0.014	17.388	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	161	PHE	0	-0.003	-0.012	11.692	-0.169	-0.169	0.000	0.000	0.000	0.000
114	A	162	THR	0	-0.009	-0.012	16.002	0.220	0.220	0.000	0.000	0.000	0.000
115	A	163	LYS	1	0.810	0.918	14.387	1.925	1.925	0.000	0.000	0.000	0.000
116	A	164	THR	0	-0.013	-0.024	17.024	0.180	0.180	0.000	0.000	0.000	0.000
117	A	165	PHE	0	0.002	0.009	18.356	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	166	VAL	0	-0.010	-0.014	21.197	0.055	0.055	0.000	0.000	0.000	0.000
119	A	167	LEU	0	0.021	0.021	23.559	0.011	0.011	0.000	0.000	0.000	0.000
120	A	168	LYS	1	0.881	0.918	26.344	0.408	0.408	0.000	0.000	0.000	0.000
121	A	169	ARG	1	0.829	0.896	29.501	0.303	0.303	0.000	0.000	0.000	0.000
122	A	170	GLY	0	-0.002	0.001	32.880	0.015	0.015	0.000	0.000	0.000	0.000
123	A	171	ASP	-1	-0.926	-0.978	27.362	-0.279	-0.279	0.000	0.000	0.000	0.000
124	A	172	TYR	0	0.018	-0.007	26.772	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	173	ALA	0	-0.008	0.010	23.222	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	174	VAL	0	-0.011	0.003	21.043	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	175	ASN	0	0.018	0.024	19.506	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	176	VAL	0	-0.028	-0.014	15.171	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	177	ASN	0	0.018	0.018	15.468	-0.094	-0.094	0.000	0.000	0.000	0.000
130	A	178	TYR	0	0.056	0.017	12.344	-0.151	-0.151	0.000	0.000	0.000	0.000
131	A	179	ASN	0	-0.035	-0.024	14.712	0.139	0.139	0.000	0.000	0.000	0.000
132	A	180	VAL	0	0.023	0.013	11.772	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	181	GLN	0	0.015	0.007	14.969	0.101	0.101	0.000	0.000	0.000	0.000
134	A	182	ASN	0	-0.049	-0.041	14.417	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	183	ALA	0	0.004	0.001	16.385	0.221	0.221	0.000	0.000	0.000	0.000
136	A	184	GLY	0	0.020	0.022	17.440	0.147	0.147	0.000	0.000	0.000	0.000
137	A	185	GLU	-1	-0.935	-0.983	18.138	-0.941	-0.941	0.000	0.000	0.000	0.000
138	A	186	LYS	1	0.791	0.881	10.955	3.670	3.670	0.000	0.000	0.000	0.000
139	A	187	PRO	0	-0.009	-0.006	11.338	-0.173	-0.173	0.000	0.000	0.000	0.000
140	A	188	LEU	0	-0.002	0.016	10.071	-0.393	-0.393	0.000	0.000	0.000	0.000
142	A	190	ILE	0	-0.016	-0.003	5.530	-2.748	-2.748	0.000	0.000	0.000	0.000
145	A	193	PHE	0	0.022	0.011	6.367	0.028	0.028	0.000	0.000	0.000	0.000
146	A	194	GLY	0	0.016	0.001	7.848	0.233	0.233	0.000	0.000	0.000	0.000
147	A	195	GLN	0	-0.016	0.003	11.364	0.288	0.288	0.000	0.000	0.000	0.000
148	A	196	LEU	0	-0.017	0.012	13.395	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	197	LYS	1	0.914	0.950	16.836	0.885	0.885	0.000	0.000	0.000	0.000
150	A	198	GLN	0	0.064	0.023	18.939	0.009	0.009	0.000	0.000	0.000	0.000
151	A	199	SER	0	0.038	0.027	22.507	0.024	0.024	0.000	0.000	0.000	0.000
152	A	200	ILE	0	0.016	0.008	23.144	0.017	0.017	0.000	0.000	0.000	0.000
153	A	201	THR	0	0.001	0.004	26.119	0.023	0.023	0.000	0.000	0.000	0.000
154	A	202	LEU	0	-0.006	0.003	29.553	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	203	PRO	0	0.017	0.000	30.928	0.014	0.014	0.000	0.000	0.000	0.000
156	A	204	PRO	0	0.022	-0.008	33.914	0.013	0.013	0.000	0.000	0.000	0.000
157	A	205	HIS	0	-0.029	0.001	34.508	0.018	0.018	0.000	0.000	0.000	0.000
158	A	206	LEU	0	-0.070	-0.011	33.480	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	207	ASP	-1	-0.916	-0.960	36.306	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	208	THR	0	0.017	-0.005	39.446	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	209	GLY	0	-0.006	-0.002	43.168	0.008	0.008	0.000	0.000	0.000	0.000
162	A	210	SER	0	-0.020	-0.023	45.742	0.005	0.005	0.000	0.000	0.000	0.000
163	A	211	SER	0	0.014	0.013	42.169	0.009	0.009	0.000	0.000	0.000	0.000
164	A	212	ASN	0	0.002	0.001	43.354	0.011	0.011	0.000	0.000	0.000	0.000
165	A	213	PHE	0	-0.022	-0.005	38.711	0.004	0.004	0.000	0.000	0.000	0.000
166	A	214	ALA	0	0.008	-0.004	41.273	0.002	0.002	0.000	0.000	0.000	0.000
167	A	215	LEU	0	-0.022	-0.013	35.548	0.013	0.013	0.000	0.000	0.000	0.000
168	A	216	HIS	0	0.016	0.014	34.953	0.004	0.004	0.000	0.000	0.000	0.000
169	A	217	THR	0	0.005	0.007	33.434	0.014	0.014	0.000	0.000	0.000	0.000
170	A	218	PHE	0	-0.042	-0.024	24.486	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	219	ARG	1	0.842	0.897	27.016	0.051	0.051	0.000	0.000	0.000	0.000
172	A	220	GLY	0	-0.036	-0.004	24.479	0.029	0.029	0.000	0.000	0.000	0.000
173	A	221	ALA	0	-0.007	-0.007	19.035	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	222	ALA	0	-0.006	-0.001	19.891	0.052	0.052	0.000	0.000	0.000	0.000
175	A	223	TYR	0	-0.063	-0.047	15.955	-0.104	-0.104	0.000	0.000	0.000	0.000
176	A	224	SER	0	-0.035	-0.019	17.060	0.014	0.014	0.000	0.000	0.000	0.000
177	A	225	THR	0	-0.014	-0.018	15.228	0.024	0.024	0.000	0.000	0.000	0.000
178	A	226	PRO	0	-0.059	-0.042	16.162	-0.095	-0.095	0.000	0.000	0.000	0.000
179	A	227	ASP	-1	-0.912	-0.940	17.738	1.363	1.363	0.000	0.000	0.000	0.000
180	A	228	GLU	-1	-0.777	-0.896	17.938	1.187	1.187	0.000	0.000	0.000	0.000
181	A	229	LYS	1	0.935	0.976	20.115	-0.441	-0.441	0.000	0.000	0.000	0.000
182	A	230	TYR	0	-0.025	-0.011	21.726	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	231	GLU	-1	-0.896	-0.928	20.216	0.654	0.654	0.000	0.000	0.000	0.000
184	A	232	LYS	1	0.843	0.929	21.450	-0.292	-0.292	0.000	0.000	0.000	0.000
185	A	233	TYR	0	-0.012	-0.036	19.282	0.050	0.050	0.000	0.000	0.000	0.000
186	A	234	LYS	1	0.935	0.963	22.011	-0.419	-0.419	0.000	0.000	0.000	0.000
187	A	235	PHE	0	0.044	0.010	21.386	0.037	0.037	0.000	0.000	0.000	0.000
188	A	236	ASP	-1	-0.880	-0.937	23.724	0.173	0.173	0.000	0.000	0.000	0.000
189	A	237	THR	0	-0.014	-0.005	22.025	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	238	ILE	0	0.000	0.015	18.642	0.046	0.046	0.000	0.000	0.000	0.000
191	A	239	ALA	0	-0.032	-0.019	21.145	0.001	0.001	0.000	0.000	0.000	0.000
192	A	240	ASP	-1	-0.934	-0.970	24.041	0.329	0.329	0.000	0.000	0.000	0.000
193	A	241	ASN	0	-0.130	-0.072	20.296	0.032	0.032	0.000	0.000	0.000	0.000
194	A	242	GLU	-1	-0.879	-0.922	19.733	1.054	1.054	0.000	0.000	0.000	0.000
195	A	243	ASN	0	-0.027	-0.005	15.298	-0.168	-0.168	0.000	0.000	0.000	0.000
196	A	244	LEU	0	0.038	0.038	14.160	0.182	0.182	0.000	0.000	0.000	0.000
197	A	245	ASN	0	-0.010	-0.025	9.976	0.330	0.330	0.000	0.000	0.000	0.000
198	A	246	ILE	0	0.043	0.038	11.374	0.215	0.215	0.000	0.000	0.000	0.000
199	A	247	SER	0	-0.025	-0.025	8.930	1.015	1.015	0.000	0.000	0.000	0.000
200	A	248	SER	0	0.020	0.017	10.326	-0.356	-0.356	0.000	0.000	0.000	0.000
201	A	249	LYS	1	0.883	0.935	10.999	-1.296	-1.296	0.000	0.000	0.000	0.000
202	A	250	GLY	0	0.013	0.013	12.454	-0.203	-0.203	0.000	0.000	0.000	0.000
203	A	251	GLY	0	0.059	0.025	12.928	0.075	0.075	0.000	0.000	0.000	0.000
204	A	252	TRP	0	-0.065	-0.042	14.927	-0.184	-0.184	0.000	0.000	0.000	0.000
205	A	253	VAL	0	0.014	0.016	12.900	0.144	0.144	0.000	0.000	0.000	0.000
206	A	254	ALA	0	0.006	-0.011	15.771	-0.164	-0.164	0.000	0.000	0.000	0.000
207	A	255	MET	0	-0.097	-0.032	18.383	0.040	0.040	0.000	0.000	0.000	0.000
208	A	256	LEU	0	-0.003	0.007	21.514	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	257	GLN	0	0.017	-0.013	25.126	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	258	GLN	0	-0.045	-0.011	28.797	0.004	0.004	0.000	0.000	0.000	0.000
211	A	259	TYR	0	0.003	-0.011	31.340	0.006	0.006	0.000	0.000	0.000	0.000
212	A	260	PHE	0	-0.002	-0.013	28.664	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	261	ALA	0	0.037	0.037	23.891	0.018	0.018	0.000	0.000	0.000	0.000
214	A	262	THR	0	-0.031	0.003	20.869	-0.057	-0.057	0.000	0.000	0.000	0.000
215	A	263	ALA	0	0.033	-0.004	18.705	0.063	0.063	0.000	0.000	0.000	0.000
216	A	264	TRP	0	-0.018	-0.006	13.813	-0.152	-0.152	0.000	0.000	0.000	0.000
217	A	265	ILE	0	0.014	0.000	15.225	0.169	0.169	0.000	0.000	0.000	0.000
218	A	266	PRO	0	-0.055	-0.013	10.807	-0.226	-0.226	0.000	0.000	0.000	0.000
219	A	267	HIS	0	-0.013	-0.011	12.766	0.305	0.305	0.000	0.000	0.000	0.000
220	A	268	ASN	0	-0.097	-0.067	9.212	0.149	0.149	0.000	0.000	0.000	0.000
221	A	269	ASP	-1	-0.845	-0.918	11.317	0.254	0.254	0.000	0.000	0.000	0.000
222	A	270	GLY	0	-0.017	0.004	8.867	0.311	0.311	0.000	0.000	0.000	0.000
223	A	271	THR	0	-0.022	-0.020	8.095	-0.590	-0.590	0.000	0.000	0.000	0.000
224	A	272	ASN	0	0.015	0.009	6.635	0.459	0.459	0.000	0.000	0.000	0.000
225	A	273	ASN	0	-0.028	-0.012	5.073	0.127	0.127	0.000	0.000	0.000	0.000
226	A	274	PHE	0	-0.008	-0.004	6.945	-1.254	-1.254	0.000	0.000	0.000	0.000
227	A	275	TYR	0	-0.004	-0.025	8.379	0.215	0.215	0.000	0.000	0.000	0.000
228	A	276	THR	0	0.018	0.007	11.426	-0.316	-0.316	0.000	0.000	0.000	0.000
229	A	277	ALA	0	-0.026	-0.018	13.546	0.137	0.137	0.000	0.000	0.000	0.000
230	A	278	ASN	0	0.023	0.018	15.505	-0.198	-0.198	0.000	0.000	0.000	0.000
231	A	279	LEU	0	-0.058	-0.032	15.640	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	280	GLY	0	0.048	0.039	19.216	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	281	ASN	0	-0.049	-0.048	22.833	0.000	0.000	0.000	0.000	0.000	0.000
234	A	282	GLY	0	0.048	0.038	25.555	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	283	ILE	0	-0.047	-0.011	20.705	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	284	ALA	0	0.042	0.025	19.850	0.036	0.036	0.000	0.000	0.000	0.000
237	A	285	ALA	0	0.001	-0.012	15.295	-0.125	-0.125	0.000	0.000	0.000	0.000
238	A	286	ILE	0	0.020	0.007	14.530	0.187	0.187	0.000	0.000	0.000	0.000
239	A	287	GLY	0	0.007	0.004	11.476	-0.267	-0.267	0.000	0.000	0.000	0.000
240	A	288	TYR	0	0.000	0.012	7.699	0.382	0.382	0.000	0.000	0.000	0.000
246	A	294	LEU	0	-0.037	-0.024	7.534	-1.330	-1.330	0.000	0.000	0.000	0.000
247	A	295	VAL	0	-0.024	-0.004	9.727	0.484	0.484	0.000	0.000	0.000	0.000
248	A	296	GLN	0	0.050	0.011	12.582	-0.200	-0.200	0.000	0.000	0.000	0.000
249	A	297	PRO	0	0.030	0.011	15.195	-0.079	-0.079	0.000	0.000	0.000	0.000
250	A	298	GLY	0	0.019	0.025	17.842	0.144	0.144	0.000	0.000	0.000	0.000
251	A	299	GLN	0	-0.039	0.002	15.074	0.060	0.060	0.000	0.000	0.000	0.000
252	A	300	THR	0	0.000	-0.011	17.290	-0.160	-0.160	0.000	0.000	0.000	0.000
253	A	301	GLY	0	-0.023	-0.009	14.183	0.149	0.149	0.000	0.000	0.000	0.000
254	A	302	ALA	0	-0.020	-0.021	14.641	-0.025	-0.025	0.000	0.000	0.000	0.000
255	A	303	MET	0	0.000	0.011	9.253	0.006	0.006	0.000	0.000	0.000	0.000
256	A	304	ASN	0	-0.016	-0.024	12.826	0.024	0.024	0.000	0.000	0.000	0.000
257	A	305	SER	0	-0.015	-0.005	12.852	-0.056	-0.056	0.000	0.000	0.000	0.000
258	A	306	THR	0	0.017	0.000	14.925	0.009	0.009	0.000	0.000	0.000	0.000
259	A	307	LEU	0	-0.015	0.004	17.311	0.023	0.023	0.000	0.000	0.000	0.000
260	A	308	TRP	0	-0.007	0.003	19.177	0.020	0.020	0.000	0.000	0.000	0.000
261	A	309	VAL	0	0.010	-0.013	21.827	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	310	GLY	0	0.047	0.015	24.213	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	311	PRO	0	0.003	0.017	27.453	0.020	0.020	0.000	0.000	0.000	0.000
264	A	312	GLU	-1	-0.834	-0.952	27.383	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	313	ILE	0	-0.041	-0.021	29.523	0.026	0.026	0.000	0.000	0.000	0.000
266	A	314	GLN	0	0.051	0.011	29.724	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	315	ASP	-1	-1.005	-0.996	29.640	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	316	LYS	1	0.931	0.952	29.047	0.206	0.206	0.000	0.000	0.000	0.000
269	A	317	MET	0	-0.006	0.026	25.654	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	318	ALA	0	0.017	0.005	25.128	0.006	0.006	0.000	0.000	0.000	0.000
271	A	319	ALA	0	-0.053	-0.018	26.157	0.018	0.018	0.000	0.000	0.000	0.000
272	A	320	VAL	0	-0.034	-0.002	21.709	-0.028	-0.028	0.000	0.000	0.000	0.000
273	A	321	ALA	0	0.007	-0.011	20.003	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	322	PRO	0	0.013	0.017	20.468	0.009	0.009	0.000	0.000	0.000	0.000
275	A	323	HIS	0	0.053	0.002	21.684	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	324	LEU	0	-0.001	0.024	20.719	0.006	0.006	0.000	0.000	0.000	0.000
277	A	325	ASP	-1	-0.901	-0.957	23.550	0.120	0.120	0.000	0.000	0.000	0.000
278	A	326	LEU	0	-0.096	-0.057	25.555	0.000	0.000	0.000	0.000	0.000	0.000
279	A	327	THR	0	-0.036	-0.020	23.610	0.017	0.017	0.000	0.000	0.000	0.000
280	A	328	VAL	0	0.034	0.032	26.280	0.002	0.002	0.000	0.000	0.000	0.000
281	A	329	ASP	-1	-0.801	-0.901	29.899	0.191	0.191	0.000	0.000	0.000	0.000
282	A	330	TYR	0	-0.112	-0.069	31.249	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	331	GLY	0	0.060	0.023	33.491	0.006	0.006	0.000	0.000	0.000	0.000
284	A	332	TRP	0	-0.020	-0.025	33.812	0.008	0.008	0.000	0.000	0.000	0.000
285	A	333	LEU	0	-0.008	0.010	35.734	0.010	0.010	0.000	0.000	0.000	0.000
286	A	334	TRP	0	0.096	0.059	31.112	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	335	PHE	0	0.000	-0.010	35.239	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	336	ILE	0	-0.033	-0.016	36.797	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	337	SER	0	0.014	-0.017	37.187	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	338	GLN	0	0.045	0.033	33.693	-0.029	-0.029	0.000	0.000	0.000	0.000
291	A	339	PRO	0	-0.042	-0.020	36.756	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	340	LEU	0	-0.011	0.002	39.669	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	341	PHE	0	0.065	0.035	35.698	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	342	LYS	1	0.924	0.962	35.316	-0.082	-0.082	0.000	0.000	0.000	0.000
295	A	343	LEU	0	-0.019	-0.002	39.676	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	344	LEU	0	0.013	0.002	42.748	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	345	LYS	1	0.972	0.977	37.150	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	346	TRP	0	-0.054	-0.007	42.229	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	347	ILE	0	0.011	0.016	44.271	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	348	HIS	0	0.008	0.013	43.027	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	349	SER	0	-0.078	-0.048	43.852	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	350	PHE	0	-0.034	-0.017	45.785	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	351	VAL	0	-0.026	-0.012	49.258	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	352	GLY	0	0.019	0.027	47.672	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	353	ASN	0	-0.034	-0.040	47.836	0.000	0.000	0.000	0.000	0.000	0.000
306	A	354	TRP	0	0.122	0.055	40.792	0.015	0.015	0.000	0.000	0.000	0.000
307	A	355	GLY	0	0.053	0.028	47.081	0.009	0.009	0.000	0.000	0.000	0.000
308	A	356	PHE	0	0.011	-0.013	49.982	0.008	0.008	0.000	0.000	0.000	0.000
309	A	357	SER	0	0.006	-0.013	47.451	0.006	0.006	0.000	0.000	0.000	0.000
310	A	358	ILE	0	0.016	0.015	46.011	0.009	0.009	0.000	0.000	0.000	0.000
311	A	359	ILE	0	-0.022	0.004	49.313	0.008	0.008	0.000	0.000	0.000	0.000
312	A	360	ILE	0	0.017	0.012	51.362	0.006	0.006	0.000	0.000	0.000	0.000
313	A	361	ILE	0	0.018	0.007	46.161	0.006	0.006	0.000	0.000	0.000	0.000
314	A	362	THR	0	-0.026	-0.023	49.689	0.009	0.009	0.000	0.000	0.000	0.000
315	A	363	PHE	0	-0.024	-0.018	52.293	0.005	0.005	0.000	0.000	0.000	0.000
316	A	364	ILE	0	0.009	0.016	49.589	0.004	0.004	0.000	0.000	0.000	0.000
317	A	365	VAL	0	-0.005	-0.009	48.287	0.007	0.007	0.000	0.000	0.000	0.000
318	A	366	ARG	1	0.858	0.919	51.550	-0.051	-0.051	0.000	0.000	0.000	0.000
319	A	367	GLY	0	0.015	0.011	54.965	0.002	0.002	0.000	0.000	0.000	0.000
320	A	368	ILE	0	-0.035	-0.012	49.383	0.003	0.003	0.000	0.000	0.000	0.000
321	A	369	MET	0	0.006	0.006	50.302	0.004	0.004	0.000	0.000	0.000	0.000
322	A	370	TYR	0	0.061	0.056	54.847	0.001	0.001	0.000	0.000	0.000	0.000
323	A	371	PRO	0	0.036	0.002	56.970	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	372	LEU	0	0.029	0.024	53.855	0.001	0.001	0.000	0.000	0.000	0.000
325	A	373	THR	0	-0.041	-0.034	57.470	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	374	LYS	1	0.946	0.980	59.791	-0.065	-0.065	0.000	0.000	0.000	0.000
327	A	375	ALA	0	0.025	0.021	60.470	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	376	GLN	0	-0.010	-0.017	59.521	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	377	TYR	0	0.070	0.027	61.965	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	378	THR	0	-0.022	-0.024	65.072	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	379	SER	0	0.026	0.011	63.898	0.001	0.001	0.000	0.000	0.000	0.000
332	A	380	MET	0	-0.015	0.008	64.102	0.001	0.001	0.000	0.000	0.000	0.000
333	A	381	ALA	0	-0.020	0.010	67.061	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	382	LYS	1	0.982	0.987	69.304	-0.080	-0.080	0.000	0.000	0.000	0.000
335	A	383	MET	0	0.007	0.004	65.264	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	384	ARG	1	0.905	0.944	69.215	-0.060	-0.060	0.000	0.000	0.000	0.000
337	A	385	MET	0	-0.013	-0.010	72.828	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	386	LEU	0	-0.037	-0.011	71.424	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	387	GLN	0	0.046	0.038	73.106	0.003	0.003	0.000	0.000	0.000	0.000
340	A	388	PRO	0	0.034	0.012	75.537	0.000	0.000	0.000	0.000	0.000	0.000
341	A	389	LYS	1	0.941	0.976	76.577	-0.070	-0.070	0.000	0.000	0.000	0.000
342	A	390	ILE	0	0.008	-0.003	72.150	0.001	0.001	0.000	0.000	0.000	0.000
343	A	391	GLN	0	-0.017	-0.009	75.838	0.001	0.001	0.000	0.000	0.000	0.000
344	A	392	ALA	0	0.047	0.030	78.522	0.000	0.000	0.000	0.000	0.000	0.000
345	A	393	MET	0	-0.065	-0.013	73.488	0.001	0.001	0.000	0.000	0.000	0.000
346	A	394	ARG	1	0.949	0.968	73.144	-0.070	-0.070	0.000	0.000	0.000	0.000
347	A	395	GLU	-1	-0.941	-0.968	78.127	0.057	0.057	0.000	0.000	0.000	0.000
348	A	396	ARG	1	0.847	0.913	79.282	-0.075	-0.075	0.000	0.000	0.000	0.000
349	A	397	LEU	0	-0.084	-0.037	76.637	0.001	0.001	0.000	0.000	0.000	0.000
350	A	398	GLY	0	0.019	0.025	80.219	0.001	0.001	0.000	0.000	0.000	0.000
351	A	399	ASP	-1	-0.842	-0.934	77.017	0.077	0.077	0.000	0.000	0.000	0.000
352	A	400	ASP	-1	-0.833	-0.900	75.466	0.092	0.092	0.000	0.000	0.000	0.000
353	A	401	LYS	1	0.835	0.890	71.020	-0.080	-0.080	0.000	0.000	0.000	0.000
354	A	402	GLN	0	-0.021	0.005	69.226	0.003	0.003	0.000	0.000	0.000	0.000
355	A	403	ARG	1	0.974	0.970	70.972	-0.084	-0.084	0.000	0.000	0.000	0.000
356	A	404	ILE	0	0.017	0.021	72.489	0.000	0.000	0.000	0.000	0.000	0.000
357	A	405	SER	0	-0.013	-0.001	66.902	0.000	0.000	0.000	0.000	0.000	0.000
358	A	406	GLN	0	0.003	-0.009	69.056	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	407	GLU	-1	-0.812	-0.900	70.467	0.082	0.082	0.000	0.000	0.000	0.000
360	A	408	MET	0	0.003	0.001	67.873	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	409	MET	0	-0.015	-0.009	63.188	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	410	ALA	0	-0.018	-0.006	67.946	0.003	0.003	0.000	0.000	0.000	0.000
363	A	411	LEU	0	0.005	0.005	70.221	0.000	0.000	0.000	0.000	0.000	0.000
364	A	412	TYR	0	0.021	-0.029	66.553	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	413	LYS	1	0.928	0.974	64.943	-0.117	-0.117	0.000	0.000	0.000	0.000
366	A	414	ALA	0	-0.033	-0.003	67.383	0.002	0.002	0.000	0.000	0.000	0.000
367	A	415	GLU	-1	-0.930	-0.971	70.355	0.077	0.077	0.000	0.000	0.000	0.000
368	A	416	LYS	1	0.879	0.950	60.907	-0.112	-0.112	0.000	0.000	0.000	0.000
369	A	417	VAL	0	0.018	0.028	65.878	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	418	ASN	0	-0.040	-0.035	58.590	0.008	0.008	0.000	0.000	0.000	0.000
371	A	419	PRO	0	0.031	0.001	61.566	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	420	LEU	0	0.011	0.017	55.987	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	421	GLY	0	0.032	0.014	60.669	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	422	GLY	0	0.028	-0.011	61.176	0.001	0.001	0.000	0.000	0.000	0.000
375	A	423	CYS	0	-0.007	0.010	57.590	0.000	0.000	0.000	0.000	0.000	0.000
376	A	424	PHE	0	0.044	0.014	55.152	0.003	0.003	0.000	0.000	0.000	0.000
377	A	425	PRO	0	-0.019	-0.021	55.446	0.004	0.004	0.000	0.000	0.000	0.000
378	A	426	LEU	0	0.021	0.015	54.440	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	427	LEU	0	0.006	0.012	50.711	0.002	0.002	0.000	0.000	0.000	0.000
380	A	428	ILE	0	-0.010	-0.023	50.576	0.005	0.005	0.000	0.000	0.000	0.000
381	A	429	GLN	0	0.001	0.010	50.438	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	430	MET	0	0.023	0.022	45.720	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	431	PRO	0	0.000	-0.007	44.507	0.000	0.000	0.000	0.000	0.000	0.000
384	A	432	ILE	0	0.000	0.007	44.321	0.000	0.000	0.000	0.000	0.000	0.000
385	A	433	PHE	0	0.013	0.010	45.793	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	434	LEU	0	0.032	0.007	42.047	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	435	ALA	0	0.018	0.015	40.892	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	436	LEU	0	-0.015	-0.010	41.221	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	437	TYR	0	-0.003	0.006	40.376	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	438	TYR	0	0.040	0.012	36.164	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	439	MET	0	-0.030	0.001	37.773	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	440	LEU	0	-0.052	-0.018	38.845	-0.013	-0.013	0.000	0.000	0.000	0.000
393	A	441	MET	0	-0.041	-0.004	38.185	-0.016	-0.016	0.000	0.000	0.000	0.000
394	A	442	GLY	0	0.071	0.049	34.633	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	443	SER	0	-0.056	-0.048	34.242	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	444	VAL	0	0.007	0.017	32.187	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	445	GLU	-1	-0.914	-0.976	35.457	-0.048	-0.048	0.000	0.000	0.000	0.000
398	A	446	LEU	0	-0.036	-0.031	38.496	0.001	0.001	0.000	0.000	0.000	0.000
399	A	447	ARG	1	0.889	0.962	36.434	0.119	0.119	0.000	0.000	0.000	0.000
400	A	448	GLN	0	-0.055	-0.033	39.928	-0.014	-0.014	0.000	0.000	0.000	0.000
401	A	449	ALA	0	0.003	0.028	42.915	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	450	PRO	0	0.003	0.000	44.436	0.008	0.008	0.000	0.000	0.000	0.000
403	A	451	PHE	0	-0.031	-0.025	48.262	0.006	0.006	0.000	0.000	0.000	0.000
404	A	452	ALA	0	0.027	0.009	51.164	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	453	LEU	0	-0.016	-0.014	54.600	0.002	0.002	0.000	0.000	0.000	0.000
406	A	454	TRP	0	-0.015	-0.010	54.478	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	455	ILE	0	-0.040	-0.011	49.908	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	456	HIS	0	0.023	-0.002	48.932	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	457	ASP	-1	-0.777	-0.875	43.544	-0.060	-0.060	0.000	0.000	0.000	0.000
410	A	458	LEU	0	-0.051	-0.008	45.185	0.009	0.009	0.000	0.000	0.000	0.000
411	A	459	SER	0	-0.015	-0.017	41.003	0.009	0.009	0.000	0.000	0.000	0.000
412	A	460	ALA	0	0.043	0.016	43.088	0.008	0.008	0.000	0.000	0.000	0.000
413	A	461	GLN	0	0.036	0.028	45.129	0.010	0.010	0.000	0.000	0.000	0.000
414	A	462	ASP	-1	-0.783	-0.906	48.258	-0.024	-0.024	0.000	0.000	0.000	0.000
415	A	463	PRO	0	0.001	-0.001	50.204	0.003	0.003	0.000	0.000	0.000	0.000
416	A	464	TYR	0	-0.007	-0.003	52.461	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	465	TYR	0	-0.052	-0.017	51.441	0.001	0.001	0.000	0.000	0.000	0.000
418	A	466	ILE	0	0.010	0.010	55.756	0.005	0.005	0.000	0.000	0.000	0.000
419	A	467	LEU	0	0.003	-0.010	53.130	0.004	0.004	0.000	0.000	0.000	0.000
420	A	468	PRO	0	0.008	0.007	53.530	0.004	0.004	0.000	0.000	0.000	0.000
421	A	469	ILE	0	0.032	0.017	56.201	0.004	0.004	0.000	0.000	0.000	0.000
422	A	470	LEU	0	-0.009	0.003	59.148	0.003	0.003	0.000	0.000	0.000	0.000
423	A	471	MET	0	0.008	0.010	54.716	0.003	0.003	0.000	0.000	0.000	0.000
424	A	472	GLY	0	0.061	0.045	58.819	0.004	0.004	0.000	0.000	0.000	0.000
425	A	473	VAL	0	-0.019	-0.011	61.152	0.003	0.003	0.000	0.000	0.000	0.000
426	A	474	THR	0	-0.046	-0.037	60.499	0.003	0.003	0.000	0.000	0.000	0.000
427	A	475	MET	0	-0.016	0.003	58.105	0.004	0.004	0.000	0.000	0.000	0.000
428	A	476	PHE	0	-0.005	-0.010	62.733	0.003	0.003	0.000	0.000	0.000	0.000
429	A	477	PHE	0	0.014	0.009	65.911	0.001	0.001	0.000	0.000	0.000	0.000
430	A	478	ILE	0	0.030	0.013	61.939	0.001	0.001	0.000	0.000	0.000	0.000
431	A	479	GLN	0	-0.064	-0.053	63.724	0.002	0.002	0.000	0.000	0.000	0.000
432	A	480	LYS	1	0.851	0.945	67.260	-0.031	-0.031	0.000	0.000	0.000	0.000
433	A	481	MET	0	0.030	0.026	69.842	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	482	SER	0	0.020	0.021	67.318	0.003	0.003	0.000	0.000	0.000	0.000
435	A	483	PRO	0	-0.024	-0.025	69.666	0.001	0.001	0.000	0.000	0.000	0.000
436	A	484	THR	0	-0.011	-0.014	67.811	0.001	0.001	0.000	0.000	0.000	0.000
437	A	485	THR	0	-0.084	-0.044	67.095	0.003	0.003	0.000	0.000	0.000	0.000
438	A	486	VAL	0	0.011	0.023	69.789	0.003	0.003	0.000	0.000	0.000	0.000
439	A	487	THR	0	-0.038	-0.033	69.911	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	488	ASP	-1	-0.805	-0.890	69.078	0.068	0.068	0.000	0.000	0.000	0.000
441	A	489	PRO	0	0.067	0.008	70.933	0.000	0.000	0.000	0.000	0.000	0.000
442	A	490	MET	0	-0.003	0.030	66.422	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	491	GLN	0	0.020	-0.004	63.571	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	492	GLN	0	0.036	0.021	66.360	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	493	LYS	1	0.871	0.924	65.826	-0.061	-0.061	0.000	0.000	0.000	0.000
446	A	494	ILE	0	-0.013	-0.008	61.815	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	495	MET	0	0.024	0.005	63.445	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	496	THR	0	-0.008	-0.003	65.181	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	497	PHE	0	-0.009	-0.002	63.677	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	498	MET	0	-0.013	0.015	58.444	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	499	PRO	0	-0.005	0.005	60.339	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	500	VAL	0	0.037	0.030	60.847	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	501	ILE	0	0.009	-0.004	57.221	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	502	PHE	0	0.018	-0.023	55.656	0.002	0.002	0.000	0.000	0.000	0.000
455	A	503	THR	0	-0.020	-0.009	55.783	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	504	VAL	0	-0.012	-0.026	55.736	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	505	PHE	0	-0.065	-0.002	49.225	0.001	0.001	0.000	0.000	0.000	0.000
458	A	506	PHE	0	0.015	-0.022	51.174	0.001	0.001	0.000	0.000	0.000	0.000
459	A	507	LEU	0	-0.042	-0.013	51.525	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	508	TRP	0	0.023	0.016	47.947	-0.009	-0.009	0.000	0.000	0.000	0.000
461	A	509	PHE	0	0.001	0.007	44.854	0.003	0.003	0.000	0.000	0.000	0.000
462	A	510	PRO	0	0.027	0.014	43.617	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	511	SER	0	0.001	-0.005	46.344	0.008	0.008	0.000	0.000	0.000	0.000
464	A	512	GLY	0	0.044	0.006	47.308	0.003	0.003	0.000	0.000	0.000	0.000
465	A	513	LEU	0	-0.018	-0.006	45.678	0.005	0.005	0.000	0.000	0.000	0.000
466	A	514	VAL	0	0.012	-0.008	48.396	0.006	0.006	0.000	0.000	0.000	0.000
467	A	515	LEU	0	-0.023	0.000	50.920	0.003	0.003	0.000	0.000	0.000	0.000
468	A	516	TYR	0	0.041	0.016	49.836	0.003	0.003	0.000	0.000	0.000	0.000
469	A	517	TYR	0	-0.005	-0.029	49.376	0.004	0.004	0.000	0.000	0.000	0.000
470	A	518	ILE	0	-0.003	0.013	54.036	0.001	0.001	0.000	0.000	0.000	0.000
471	A	519	VAL	0	0.017	0.004	54.579	0.001	0.001	0.000	0.000	0.000	0.000
472	A	520	SER	0	0.020	0.023	54.582	0.003	0.003	0.000	0.000	0.000	0.000
473	A	521	ASN	0	-0.029	-0.017	56.681	0.006	0.006	0.000	0.000	0.000	0.000
474	A	522	LEU	0	0.028	0.012	59.676	0.000	0.000	0.000	0.000	0.000	0.000
475	A	523	VAL	0	0.012	0.009	58.422	0.000	0.000	0.000	0.000	0.000	0.000
476	A	524	THR	0	-0.076	-0.032	60.246	0.004	0.004	0.000	0.000	0.000	0.000
477	A	525	ILE	0	0.006	-0.004	62.662	0.001	0.001	0.000	0.000	0.000	0.000
478	A	526	ILE	0	0.010	0.009	63.551	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	527	GLN	0	-0.031	-0.022	64.140	0.001	0.001	0.000	0.000	0.000	0.000
480	A	528	GLN	0	-0.058	-0.044	66.397	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	529	GLN	0	0.014	-0.008	68.910	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	530	LEU	0	-0.021	0.002	68.015	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	531	ILE	0	-0.137	-0.051	70.285	0.001	0.001	0.000	0.000	0.000	0.000
484	A	532	TYR	-1	-0.955	-0.960	71.356	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:ASP)