FMO DATABASE

FMODB ID: NZQ8Q

Calculation Name: 1UD2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UD2

Chain ID: A

ChEMBL ID:

UniProt ID: Q93I48

Base Structure: X-ray

Registration Date: 2025-10-03

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	480
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9853455.070139
FMO2-HF: Nuclear repulsion	9660292.557551
FMO2-HF: Total energy	-193162.512588
FMO2-MP2: Total energy	-193731.481416

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:1:ASP)

Summations of interaction energy for fragment #1(A:1: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.
-7.687	-3.909	0.026	-1.577	-2.227	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.023

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	3	LEU	0	-0.002	0.016	3.102	-0.539	2.263	0.009	-1.256	-1.555	-0.001
4	A	4	ASN	0	-0.035	-0.037	4.766	0.995	1.148	-0.001	-0.013	-0.138	0.000
416	A	416	ARG	1	0.899	0.960	3.038	12.589	13.412	0.018	-0.308	-0.534	0.000
5	A	5	GLY	0	0.026	0.030	8.414	0.033	0.033	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.017	-0.012	9.645	0.889	0.889	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.015	0.014	12.476	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.012	0.018	15.153	0.129	0.129	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.043	0.042	18.069	0.104	0.104	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.028	-0.049	20.360	0.104	0.104	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.033	-0.043	22.365	0.086	0.086	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.771	-0.875	26.166	-0.579	-0.579	0.000	0.000	0.000	0.000
13	A	13	TRP	0	0.017	0.009	29.140	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	HIS	1	0.709	0.826	32.562	0.464	0.464	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.007	0.033	28.039	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.879	-0.943	32.590	-0.307	-0.307	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.009	-0.019	33.821	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.799	-0.868	32.604	-0.356	-0.356	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.039	-0.018	32.971	0.026	0.026	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.040	-0.021	30.882	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.013	0.015	25.462	0.054	0.054	0.000	0.000	0.000	0.000
22	A	22	TRP	0	0.032	0.025	24.426	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.060	-0.046	24.724	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.839	0.877	25.010	0.473	0.473	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.040	0.030	19.313	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.071	-0.064	20.379	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.922	-0.940	20.633	-0.321	-0.321	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.784	-0.863	20.600	-0.837	-0.837	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.008	0.018	16.451	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.029	0.013	15.181	-0.196	-0.196	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.046	-0.019	14.914	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.017	-0.011	15.600	-0.129	-0.129	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.000	-0.002	10.486	-0.399	-0.399	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.979	-0.977	10.848	-1.278	-1.278	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.001	-0.003	12.156	-0.203	-0.203	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.001	0.002	9.934	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.097	-0.052	10.807	-0.446	-0.446	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.069	0.027	7.398	-0.146	-0.146	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.026	-0.002	9.984	0.080	0.080	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.005	-0.001	13.300	0.151	0.151	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.002	0.003	16.950	0.023	0.023	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.002	-0.007	19.956	0.069	0.069	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.017	0.002	22.692	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.031	-0.015	26.416	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.009	0.012	26.426	0.038	0.038	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.031	-0.030	28.561	0.053	0.053	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.714	0.864	32.152	0.285	0.285	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.072	0.045	35.820	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.002	-0.011	36.973	0.033	0.033	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.044	-0.030	39.464	0.023	0.023	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.008	-0.018	37.808	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.003	-0.002	36.792	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.848	-0.916	36.026	-0.418	-0.418	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.013	0.015	31.226	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.057	0.030	31.338	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.016	-0.006	28.062	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.000	0.000	34.203	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.030	-0.021	34.455	0.024	0.024	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.062	-0.060	36.411	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.772	-0.886	37.402	-0.278	-0.278	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.018	0.020	32.541	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.027	-0.016	32.237	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.785	-0.866	34.058	-0.267	-0.267	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.033	0.020	28.365	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.043	-0.016	31.321	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.861	-0.923	33.803	-0.230	-0.230	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.022	0.009	35.545	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.065	-0.048	39.148	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.044	-0.045	39.223	0.024	0.024	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.874	0.939	41.139	0.240	0.240	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.002	0.004	42.765	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.045	-0.028	38.297	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.016	0.025	37.101	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.820	0.915	34.475	0.294	0.294	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.094	0.048	31.726	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.889	0.964	32.755	0.473	0.473	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.016	-0.034	28.348	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.055	0.031	29.798	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.062	-0.051	31.431	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.836	0.920	29.499	0.258	0.258	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.054	0.029	28.203	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.060	-0.025	27.783	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.058	0.039	23.745	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.790	-0.888	23.595	-0.338	-0.338	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.842	0.937	22.905	0.257	0.257	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.009	-0.018	21.907	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.029	0.022	18.876	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.010	0.009	17.969	-0.073	-0.073	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.052	-0.038	17.680	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.018	0.014	15.468	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.825	0.909	13.597	0.865	0.865	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.145	-0.074	12.915	0.065	0.065	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.052	-0.045	12.358	0.353	0.353	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.928	-0.945	7.383	-1.893	-1.893	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.084	-0.027	8.979	-0.924	-0.924	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.052	-0.032	9.447	0.706	0.706	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.005	-0.017	13.063	0.069	0.069	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.009	0.007	13.201	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.063	0.026	19.003	0.058	0.058	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.754	-0.859	22.745	-0.803	-0.803	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.014	0.020	25.498	0.069	0.069	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.016	-0.011	28.063	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	MET	0	0.032	0.014	29.962	0.041	0.041	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.009	0.031	33.717	0.028	0.028	0.000	0.000	0.000	0.000
105	A	105	HIS	1	0.835	0.902	35.308	0.473	0.473	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.877	0.957	37.491	0.322	0.322	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.027	-0.011	39.895	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.082	0.039	41.509	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.036	0.003	43.719	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.828	-0.911	45.668	-0.220	-0.220	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.094	-0.038	48.002	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.006	0.006	50.304	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.808	-0.890	50.393	-0.191	-0.191	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.001	0.007	54.094	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.010	-0.003	52.338	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.023	0.005	55.723	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.030	0.018	54.016	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.019	0.002	54.254	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.032	0.035	54.053	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.028	0.016	49.788	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.017	-0.011	52.580	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.005	49.230	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.002	-0.003	47.789	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.021	-0.026	48.873	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.842	0.918	43.490	0.350	0.350	0.000	0.000	0.000	0.000
126	A	126	TRP	0	0.004	0.016	45.695	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.060	-0.014	51.018	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.749	-0.853	54.259	-0.219	-0.219	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.083	-0.058	55.586	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.029	-0.018	58.314	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.008	0.012	59.652	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.004	0.000	59.150	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.073	-0.050	58.672	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.049	-0.039	58.817	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.021	0.023	53.093	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.825	-0.884	55.799	-0.161	-0.161	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.057	0.028	50.485	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.008	-0.024	48.009	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.027	-0.041	46.849	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.048	0.043	47.014	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.044	-0.032	41.770	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.772	-0.886	45.438	-0.181	-0.181	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.020	0.014	40.611	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.002	-0.006	43.130	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.028	-0.007	43.499	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.806	0.873	37.278	0.265	0.265	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.096	-0.047	41.149	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.002	-0.004	42.139	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.012	0.025	37.874	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.040	-0.049	33.221	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.033	0.034	36.441	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.949	-0.975	38.828	-0.179	-0.179	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.023	0.024	40.507	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.757	0.874	42.454	0.194	0.194	0.000	0.000	0.000	0.000
155	A	155	TRP	0	0.036	0.016	38.412	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.809	0.873	44.809	0.204	0.204	0.000	0.000	0.000	0.000
157	A	157	TRP	0	0.007	-0.008	47.208	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.032	-0.015	48.233	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.031	0.022	43.447	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.017	-0.010	41.958	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.017	-0.021	43.918	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.017	0.010	46.315	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.039	-0.012	46.207	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.806	-0.902	45.438	-0.290	-0.290	0.000	0.000	0.000	0.000
165	A	165	TRP	0	-0.013	-0.025	48.525	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.763	-0.868	51.179	-0.185	-0.185	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.021	0.023	53.647	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.732	0.834	55.440	0.168	0.168	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.073	-0.055	58.930	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.092	-0.028	56.461	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.856	-0.901	56.246	-0.184	-0.184	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.026	-0.021	50.046	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	HIS	1	0.745	0.848	52.267	0.213	0.213	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.055	0.048	46.944	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.002	-0.012	50.102	0.011	0.011	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.840	0.920	49.276	0.222	0.222	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.015	-0.011	48.865	0.013	0.013	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.025	0.000	52.147	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.104	-0.065	54.224	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.006	0.010	48.797	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.034	-0.030	47.667	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.017	-0.007	44.911	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.042	-0.055	40.394	0.012	0.012	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.025	-0.004	41.492	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.860	0.917	38.294	0.397	0.397	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.011	37.649	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.841	37.016	-0.464	-0.464	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.853	-0.926	38.841	-0.349	-0.349	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.928	-0.961	39.888	-0.412	-0.412	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.024	-0.015	42.654	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.009	0.011	45.594	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.036	-0.027	43.619	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.029	0.010	39.678	0.015	0.015	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.698	-0.798	40.079	-0.365	-0.365	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.057	-0.028	40.381	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.037	0.030	36.880	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.037	0.004	38.354	0.012	0.012	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.005	0.014	41.472	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.045	-0.021	43.028	0.011	0.011	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.018	-0.028	40.894	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.032	0.023	37.743	0.025	0.025	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.814	-0.876	41.064	-0.286	-0.286	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.082	0.025	35.602	0.014	0.014	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.092	-0.070	40.661	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	HIS	1	0.807	0.904	43.450	0.265	0.265	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.053	0.027	41.417	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.851	-0.938	40.536	-0.238	-0.238	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.034	-0.020	39.180	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.055	-0.039	37.221	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.845	-0.906	35.837	-0.314	-0.314	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.787	-0.867	35.733	-0.308	-0.308	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.015	-0.016	33.925	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.866	0.948	31.551	0.314	0.314	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.869	-0.927	30.981	-0.323	-0.323	0.000	0.000	0.000	0.000
215	A	215	TRP	0	-0.070	-0.042	28.985	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.023	-0.004	28.782	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.029	0.048	27.127	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.021	-0.020	27.095	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.030	-0.035	25.767	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.006	-0.001	21.998	-0.075	-0.075	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.879	-0.928	22.889	-0.446	-0.446	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.935	-0.950	24.391	-0.264	-0.264	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.075	-0.052	23.096	0.019	0.019	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.862	-0.922	18.040	-0.769	-0.769	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.033	0.002	18.568	-0.134	-0.134	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.710	-0.838	14.220	-1.495	-1.495	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.007	-0.016	16.103	-0.196	-0.196	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.048	-0.058	18.678	0.065	0.065	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.782	0.884	21.297	0.712	0.712	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.024	-0.023	23.300	0.083	0.083	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.798	-0.913	26.693	-0.613	-0.613	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.008	0.001	29.676	0.033	0.033	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.016	0.019	28.289	0.038	0.038	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.833	0.944	31.903	0.528	0.528	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.089	-0.059	34.486	0.014	0.014	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.003	0.009	32.187	0.033	0.033	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.037	-0.013	35.479	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.030	0.004	33.620	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	239	TRP	0	-0.033	-0.010	33.073	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	240	TYR	0	0.014	0.001	33.384	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.002	-0.006	28.911	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	242	SER	0	0.008	0.003	29.132	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.937	-0.980	29.214	-0.439	-0.439	0.000	0.000	0.000	0.000
244	A	244	TRP	0	-0.063	-0.032	25.566	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.023	0.006	23.846	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.766	0.856	25.226	0.548	0.548	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.000	0.004	26.966	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.029	-0.006	24.769	0.033	0.033	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.767	0.876	19.667	1.064	1.064	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.131	-0.054	23.522	0.044	0.044	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.943	-0.971	26.338	-0.291	-0.291	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.000	0.013	21.699	0.038	0.038	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.962	-0.977	20.404	-0.282	-0.282	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.074	-0.040	16.096	0.071	0.071	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.940	-0.969	13.625	-1.481	-1.481	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.007	0.005	16.248	-0.067	-0.067	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.005	-0.015	15.135	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.004	-0.004	17.224	0.153	0.153	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.023	0.006	20.151	-0.058	-0.058	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.047	0.009	21.855	0.077	0.077	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.862	-0.936	25.660	-0.731	-0.731	0.000	0.000	0.000	0.000
262	A	262	TYR	0	-0.026	-0.038	27.912	0.068	0.068	0.000	0.000	0.000	0.000
263	A	263	TRP	0	0.043	0.011	28.630	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.846	0.894	32.311	0.529	0.529	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.766	-0.845	32.670	-0.620	-0.620	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.905	-0.961	33.624	-0.492	-0.492	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.032	0.017	29.322	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.046	0.036	31.694	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.057	-0.034	34.214	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.000	0.001	27.736	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.861	-0.930	29.253	-0.730	-0.730	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.021	-0.004	30.588	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.023	-0.014	28.092	0.024	0.024	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.015	0.002	25.131	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.901	-0.928	28.607	-0.625	-0.625	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.966	-0.984	31.069	-0.444	-0.444	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.108	-0.036	27.149	0.015	0.015	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.118	-0.072	27.379	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	279	TRP	0	-0.053	-0.053	24.333	-0.068	-0.068	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.788	-0.843	22.924	-0.781	-0.781	0.000	0.000	0.000	0.000
281	A	281	MET	0	-0.001	0.012	21.479	-0.044	-0.044	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.001	0.004	19.270	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.026	-0.001	21.602	0.089	0.089	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.036	0.016	21.741	-0.099	-0.099	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.768	-0.886	23.763	-0.943	-0.943	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.006	-0.001	25.538	0.020	0.020	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.014	0.005	28.772	0.027	0.027	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.027	0.000	24.095	0.026	0.026	0.000	0.000	0.000	0.000
289	A	289	ASN	0	0.026	0.028	27.795	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	TYR	0	0.046	0.017	28.945	0.040	0.040	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.072	-0.027	30.240	0.084	0.084	0.000	0.000	0.000	0.000
292	A	292	PHE	0	0.021	0.001	24.595	0.040	0.040	0.000	0.000	0.000	0.000
293	A	293	TYR	0	0.016	0.028	30.591	0.042	0.042	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.736	0.814	33.614	0.616	0.616	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.008	0.003	32.675	0.036	0.036	0.000	0.000	0.000	0.000
296	A	296	SER	0	0.022	0.006	33.026	0.024	0.024	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.048	-0.015	34.910	0.024	0.024	0.000	0.000	0.000	0.000
298	A	298	GLN	0	-0.061	-0.025	38.152	0.013	0.013	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.011	0.009	38.029	0.026	0.026	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.029	-0.009	38.018	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.087	-0.034	39.061	0.006	0.006	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.011	0.013	33.348	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.794	-0.875	36.803	-0.471	-0.471	0.000	0.000	0.000	0.000
304	A	304	MET	0	0.070	0.026	30.085	-0.020	-0.020	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.780	0.871	31.716	0.403	0.403	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.076	-0.051	32.378	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.031	0.035	28.189	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.022	0.015	25.093	-0.036	-0.036	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.925	0.985	28.679	0.506	0.506	0.000	0.000	0.000	0.000
310	A	310	GLY	0	-0.031	-0.018	31.516	0.026	0.026	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.059	-0.035	26.713	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.018	-0.010	24.425	0.019	0.019	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.016	-0.025	20.790	-0.037	-0.037	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.916	-0.942	23.405	-0.764	-0.764	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.011	0.000	26.055	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	HIS	1	0.794	0.879	23.944	0.899	0.899	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.047	0.033	19.478	-0.075	-0.075	0.000	0.000	0.000	0.000
318	A	318	MET	0	-0.064	-0.030	16.406	-0.248	-0.248	0.000	0.000	0.000	0.000
319	A	319	HIS	0	0.001	0.007	18.454	-0.085	-0.085	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.013	0.018	20.156	0.107	0.107	0.000	0.000	0.000	0.000
321	A	321	VAL	0	0.021	0.016	18.147	-0.169	-0.169	0.000	0.000	0.000	0.000
322	A	322	THR	0	0.022	0.005	19.451	0.133	0.133	0.000	0.000	0.000	0.000
323	A	323	PHE	0	-0.009	-0.010	20.297	-0.120	-0.120	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.024	-0.014	22.757	0.061	0.061	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.670	-0.796	25.458	-0.644	-0.644	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.027	-0.015	25.659	-0.048	-0.048	0.000	0.000	0.000	0.000
327	A	327	HIS	0	0.018	0.002	27.592	0.015	0.015	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.868	-0.931	30.083	-0.593	-0.593	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.070	-0.060	30.361	0.023	0.023	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.024	-0.004	31.455	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	331	PRO	0	-0.004	-0.020	33.166	0.017	0.017	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.037	-0.010	36.882	0.003	0.003	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.835	-0.897	34.912	-0.418	-0.418	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.019	-0.024	36.206	0.003	0.003	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.046	-0.023	33.250	0.018	0.018	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.916	-0.931	34.845	-0.462	-0.462	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.081	-0.073	33.274	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	338	TRP	0	0.026	0.021	29.829	-0.036	-0.036	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.019	-0.012	29.118	0.031	0.031	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.002	-0.011	31.265	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.849	-0.942	31.378	-0.570	-0.570	0.000	0.000	0.000	0.000
342	A	342	TRP	0	-0.066	-0.018	31.266	-0.023	-0.023	0.000	0.000	0.000	0.000
343	A	343	PHE	0	0.035	0.013	29.406	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.781	0.890	26.754	0.696	0.696	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.059	0.006	25.535	-0.082	-0.082	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.003	0.009	24.909	-0.076	-0.076	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.005	0.023	25.393	-0.068	-0.068	0.000	0.000	0.000	0.000
348	A	348	TYR	0	0.031	-0.036	20.562	-0.127	-0.127	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.022	0.017	20.677	-0.152	-0.152	0.000	0.000	0.000	0.000
350	A	350	THR	0	-0.072	-0.051	20.881	-0.087	-0.087	0.000	0.000	0.000	0.000
351	A	351	ILE	0	-0.062	-0.023	19.269	-0.065	-0.065	0.000	0.000	0.000	0.000
352	A	352	LEU	0	0.000	0.021	15.714	-0.212	-0.212	0.000	0.000	0.000	0.000
353	A	353	THR	0	0.005	-0.010	15.719	-0.245	-0.245	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.787	0.874	17.289	1.207	1.207	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.921	-0.981	15.159	-1.906	-1.906	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.058	-0.021	15.594	-0.160	-0.160	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.044	0.017	17.576	0.105	0.105	0.000	0.000	0.000	0.000
358	A	358	TYR	0	-0.056	-0.037	12.545	-0.425	-0.425	0.000	0.000	0.000	0.000
359	A	359	PRO	0	-0.017	0.000	14.241	0.211	0.211	0.000	0.000	0.000	0.000
360	A	360	ASN	0	0.005	-0.017	16.003	-0.252	-0.252	0.000	0.000	0.000	0.000
361	A	361	VAL	0	-0.003	-0.006	17.466	0.176	0.176	0.000	0.000	0.000	0.000
362	A	362	PHE	0	0.022	0.021	19.912	0.019	0.019	0.000	0.000	0.000	0.000
363	A	363	TYR	0	0.031	0.010	23.278	0.036	0.036	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.014	0.006	24.276	0.045	0.045	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.765	-0.850	24.558	-0.820	-0.820	0.000	0.000	0.000	0.000
366	A	366	TYR	0	-0.077	-0.073	18.670	0.075	0.075	0.000	0.000	0.000	0.000
367	A	367	TYR	0	-0.068	-0.080	21.703	0.055	0.055	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.016	0.020	26.695	0.062	0.062	0.000	0.000	0.000	0.000
369	A	369	ILE	0	-0.031	-0.008	29.708	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	370	PRO	0	-0.018	-0.022	32.154	0.030	0.030	0.000	0.000	0.000	0.000
371	A	371	ASN	0	-0.073	-0.047	35.309	0.039	0.039	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.830	-0.908	36.085	-0.402	-0.402	0.000	0.000	0.000	0.000
373	A	373	ASN	0	-0.125	-0.061	37.197	0.010	0.010	0.000	0.000	0.000	0.000
374	A	374	ILE	0	-0.001	0.021	31.388	0.003	0.003	0.000	0.000	0.000	0.000
375	A	375	SER	0	0.014	0.005	32.094	-0.026	-0.026	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.010	0.002	27.485	-0.031	-0.031	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.791	0.887	25.659	0.636	0.636	0.000	0.000	0.000	0.000
378	A	378	LYS	1	0.874	0.941	19.795	0.850	0.850	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.894	-0.939	21.902	-0.672	-0.672	0.000	0.000	0.000	0.000
380	A	380	MET	0	-0.002	0.026	21.940	-0.091	-0.091	0.000	0.000	0.000	0.000
381	A	381	ILE	0	-0.001	-0.013	19.214	-0.082	-0.082	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.724	-0.837	17.725	-1.286	-1.286	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.903	-0.950	17.141	-0.872	-0.872	0.000	0.000	0.000	0.000
384	A	384	LEU	0	-0.047	-0.035	17.998	-0.085	-0.085	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.023	0.001	14.323	-0.206	-0.206	0.000	0.000	0.000	0.000
386	A	386	ASP	-1	-0.822	-0.900	13.125	-1.814	-1.814	0.000	0.000	0.000	0.000
387	A	387	ALA	0	-0.019	-0.009	13.129	-0.237	-0.237	0.000	0.000	0.000	0.000
388	A	388	ARG	1	0.825	0.904	11.689	3.134	3.134	0.000	0.000	0.000	0.000
389	A	389	GLN	0	-0.013	0.004	8.040	-1.442	-1.442	0.000	0.000	0.000	0.000
390	A	390	ASN	0	-0.051	-0.034	8.262	-1.406	-1.406	0.000	0.000	0.000	0.000
391	A	391	TYR	0	-0.018	-0.014	10.437	0.173	0.173	0.000	0.000	0.000	0.000
392	A	392	ALA	0	0.014	0.022	12.959	0.203	0.203	0.000	0.000	0.000	0.000
393	A	393	TYR	0	-0.034	-0.030	7.508	-0.966	-0.966	0.000	0.000	0.000	0.000
394	A	394	GLY	0	0.002	0.004	12.078	0.453	0.453	0.000	0.000	0.000	0.000
395	A	395	THR	0	-0.014	-0.014	13.881	-0.128	-0.128	0.000	0.000	0.000	0.000
396	A	396	GLN	0	0.074	0.055	17.572	-0.094	-0.094	0.000	0.000	0.000	0.000
397	A	397	HIS	1	0.744	0.847	19.802	0.932	0.932	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.710	-0.816	23.483	-1.067	-1.067	0.000	0.000	0.000	0.000
399	A	399	TYR	0	-0.032	-0.015	25.730	0.062	0.062	0.000	0.000	0.000	0.000
400	A	400	PHE	0	0.042	0.020	25.957	0.026	0.026	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.841	-0.916	31.036	-0.478	-0.478	0.000	0.000	0.000	0.000
402	A	402	HIS	0	-0.048	-0.022	34.077	0.020	0.020	0.000	0.000	0.000	0.000
403	A	403	TRP	0	-0.033	-0.016	34.772	-0.020	-0.020	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.831	-0.918	36.161	-0.405	-0.405	0.000	0.000	0.000	0.000
405	A	405	VAL	0	0.006	-0.008	32.385	-0.033	-0.033	0.000	0.000	0.000	0.000
406	A	406	VAL	0	-0.004	0.012	28.908	0.011	0.011	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.058	0.012	26.583	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	TRP	0	-0.045	-0.029	20.622	0.062	0.062	0.000	0.000	0.000	0.000
409	A	409	THR	0	-0.045	-0.037	21.344	-0.036	-0.036	0.000	0.000	0.000	0.000
410	A	410	ARG	1	0.853	0.934	13.658	2.210	2.210	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.784	-0.879	17.219	-0.645	-0.645	0.000	0.000	0.000	0.000
412	A	412	GLY	0	0.073	0.057	13.155	0.188	0.188	0.000	0.000	0.000	0.000
413	A	413	SER	0	-0.049	-0.048	8.629	-0.108	-0.108	0.000	0.000	0.000	0.000
414	A	414	SER	0	-0.035	-0.020	10.300	-0.018	-0.018	0.000	0.000	0.000	0.000
415	A	415	SER	0	-0.033	-0.015	5.453	0.581	0.581	0.000	0.000	0.000	0.000
417	A	417	PRO	0	-0.008	0.009	7.963	-0.039	-0.039	0.000	0.000	0.000	0.000
418	A	418	ASN	0	-0.016	-0.017	11.117	-0.187	-0.187	0.000	0.000	0.000	0.000
419	A	419	SER	0	0.039	0.037	10.608	-0.203	-0.203	0.000	0.000	0.000	0.000
420	A	420	GLY	0	-0.007	-0.007	12.731	0.200	0.200	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.032	-0.007	15.799	0.034	0.034	0.000	0.000	0.000	0.000
422	A	422	ALA	0	-0.017	-0.022	18.564	0.018	0.018	0.000	0.000	0.000	0.000
423	A	423	THR	0	0.003	0.014	20.954	0.050	0.050	0.000	0.000	0.000	0.000
424	A	424	ILE	0	-0.049	-0.026	23.294	0.038	0.038	0.000	0.000	0.000	0.000
425	A	425	MET	0	-0.003	0.009	25.364	0.004	0.004	0.000	0.000	0.000	0.000
426	A	426	SER	0	-0.042	-0.035	29.213	0.024	0.024	0.000	0.000	0.000	0.000
427	A	427	ASN	0	0.022	0.002	32.848	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	428	GLY	0	0.026	0.025	34.721	0.024	0.024	0.000	0.000	0.000	0.000
429	A	429	PRO	0	-0.061	-0.039	37.247	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	430	GLY	0	0.036	0.035	35.765	-0.024	-0.024	0.000	0.000	0.000	0.000
431	A	431	GLY	0	-0.055	-0.028	35.167	0.022	0.022	0.000	0.000	0.000	0.000
432	A	432	SER	0	-0.064	-0.044	32.925	-0.016	-0.016	0.000	0.000	0.000	0.000
433	A	433	LYS	1	0.786	0.865	29.886	0.515	0.515	0.000	0.000	0.000	0.000
434	A	434	TRP	0	-0.050	-0.004	30.280	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	435	MET	0	-0.041	-0.011	25.812	-0.023	-0.023	0.000	0.000	0.000	0.000
436	A	436	TYR	0	-0.032	0.000	22.947	0.048	0.048	0.000	0.000	0.000	0.000
437	A	437	VAL	0	0.054	0.028	21.143	-0.080	-0.080	0.000	0.000	0.000	0.000
438	A	438	GLY	0	0.078	0.053	20.226	-0.052	-0.052	0.000	0.000	0.000	0.000
439	A	439	ARG	1	0.867	0.926	21.402	0.195	0.195	0.000	0.000	0.000	0.000
440	A	440	GLN	0	-0.077	-0.049	17.476	0.151	0.151	0.000	0.000	0.000	0.000
441	A	441	ASN	0	-0.012	-0.016	17.543	0.132	0.132	0.000	0.000	0.000	0.000
442	A	442	ALA	0	-0.014	-0.006	20.913	0.004	0.004	0.000	0.000	0.000	0.000
443	A	443	GLY	0	-0.079	-0.040	23.960	0.042	0.042	0.000	0.000	0.000	0.000
444	A	444	GLN	0	0.002	0.022	18.233	-0.025	-0.025	0.000	0.000	0.000	0.000
445	A	445	THR	0	-0.027	-0.021	23.340	-0.014	-0.014	0.000	0.000	0.000	0.000
446	A	446	TRP	0	-0.001	0.000	19.045	-0.024	-0.024	0.000	0.000	0.000	0.000
447	A	447	THR	0	-0.002	-0.017	22.920	0.052	0.052	0.000	0.000	0.000	0.000
448	A	448	ASP	-1	-0.749	-0.830	22.774	-0.722	-0.722	0.000	0.000	0.000	0.000
449	A	449	LEU	0	0.020	0.011	17.103	0.046	0.046	0.000	0.000	0.000	0.000
450	A	450	THR	0	-0.035	-0.035	21.594	0.009	0.009	0.000	0.000	0.000	0.000
451	A	451	GLY	0	-0.016	0.004	24.043	0.041	0.041	0.000	0.000	0.000	0.000
452	A	452	ASN	0	-0.028	-0.004	26.650	0.088	0.088	0.000	0.000	0.000	0.000
453	A	453	ASN	0	-0.070	-0.048	28.635	0.058	0.058	0.000	0.000	0.000	0.000
454	A	454	GLY	0	0.008	0.011	28.994	-0.011	-0.011	0.000	0.000	0.000	0.000
455	A	455	ALA	0	-0.052	-0.013	30.274	0.035	0.035	0.000	0.000	0.000	0.000
456	A	456	SER	0	0.008	-0.005	27.988	-0.027	-0.027	0.000	0.000	0.000	0.000
457	A	457	VAL	0	-0.031	-0.014	26.400	0.032	0.032	0.000	0.000	0.000	0.000
458	A	458	THR	0	-0.041	-0.021	26.211	-0.011	-0.011	0.000	0.000	0.000	0.000
459	A	459	ILE	0	-0.028	0.012	23.231	-0.006	-0.006	0.000	0.000	0.000	0.000
460	A	460	ASN	0	0.041	0.014	26.647	0.036	0.036	0.000	0.000	0.000	0.000
461	A	461	GLY	0	0.017	-0.008	27.581	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	462	ASP	-1	-0.959	-0.982	28.642	-0.184	-0.184	0.000	0.000	0.000	0.000
463	A	463	GLY	0	0.004	-0.002	25.013	-0.024	-0.024	0.000	0.000	0.000	0.000
464	A	464	TRP	0	-0.038	-0.016	25.164	-0.075	-0.075	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.044	0.026	27.493	0.045	0.045	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-0.885	-0.914	28.308	-0.336	-0.336	0.000	0.000	0.000	0.000
467	A	467	PHE	0	0.022	0.011	24.641	0.005	0.005	0.000	0.000	0.000	0.000
468	A	468	PHE	0	0.023	0.000	29.029	0.009	0.009	0.000	0.000	0.000	0.000
469	A	469	THR	0	0.054	0.033	29.782	-0.045	-0.045	0.000	0.000	0.000	0.000
470	A	470	ASN	0	-0.024	-0.016	31.559	0.059	0.059	0.000	0.000	0.000	0.000
471	A	471	GLY	0	0.019	-0.005	33.617	-0.023	-0.023	0.000	0.000	0.000	0.000
472	A	472	GLY	0	-0.049	-0.014	34.565	0.005	0.005	0.000	0.000	0.000	0.000
473	A	473	SER	0	-0.008	0.004	30.018	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	474	VAL	0	-0.001	-0.020	24.788	-0.011	-0.011	0.000	0.000	0.000	0.000
475	A	475	SER	0	-0.040	-0.025	25.796	0.045	0.045	0.000	0.000	0.000	0.000
476	A	476	VAL	0	-0.006	-0.023	19.377	-0.034	-0.034	0.000	0.000	0.000	0.000
477	A	477	TYR	0	-0.062	-0.040	21.611	0.032	0.032	0.000	0.000	0.000	0.000
478	A	478	VAL	0	0.069	0.029	17.273	-0.097	-0.097	0.000	0.000	0.000	0.000
479	A	479	ASN	0	-0.062	-0.050	17.769	0.115	0.115	0.000	0.000	0.000	0.000
480	A	480	GLN	-1	-0.862	-0.918	17.670	-0.223	-0.223	0.000	0.000	0.000	0.000

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