FMO DATABASE

FMODB ID: 3M2ZL

Calculation Name: 6GYA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-glucopyranose | alpha-d-glucopyranose | calcium ion

Ligand 3-letter code: BGC | GLC | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6GYA

Chain ID: A

ChEMBL ID:

UniProt ID: A0A3P8

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	481
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9443912.411712
FMO2-HF: Nuclear repulsion	9254525.767128
FMO2-HF: Total energy	-189386.644584
FMO2-MP2: Total energy	-189938.481015

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
2.7770000000001	4.0310000000001	-0.016	-0.387	-0.851	-0.001

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.905

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	6	ASN	0	-0.026	-0.034	3.810	0.974	1.877	-0.014	-0.331	-0.558	-0.001
416	A	419	ALA	0	-0.040	-0.006	4.523	0.511	0.562	-0.001	-0.006	-0.044	0.000
417	A	420	HIS	1	0.771	0.863	3.809	59.223	59.523	-0.001	-0.050	-0.249	0.000
4	A	7	GLY	0	0.016	0.026	7.005	1.032	1.032	0.000	0.000	0.000	0.000
5	A	8	THR	0	0.024	-0.006	8.806	1.876	1.876	0.000	0.000	0.000	0.000
6	A	9	MET	0	0.021	0.033	12.343	0.405	0.405	0.000	0.000	0.000	0.000
7	A	10	MET	0	-0.010	-0.001	15.129	0.452	0.452	0.000	0.000	0.000	0.000
8	A	11	GLN	0	0.075	0.046	18.370	0.602	0.602	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.075	-0.078	21.258	0.602	0.602	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.006	-0.027	23.132	0.447	0.447	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.797	-0.881	26.801	-9.902	-9.902	0.000	0.000	0.000	0.000
12	A	15	TRP	0	0.034	0.016	29.625	0.029	0.029	0.000	0.000	0.000	0.000
13	A	16	TYR	0	-0.123	-0.092	32.992	0.324	0.324	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.000	0.025	28.982	0.145	0.145	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.022	0.013	33.660	0.206	0.206	0.000	0.000	0.000	0.000
16	A	19	ASN	0	0.039	0.004	35.383	-0.379	-0.379	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.827	-0.894	34.502	-8.990	-8.990	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.011	0.000	34.807	0.125	0.125	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.064	-0.065	32.577	-0.208	-0.208	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.013	0.018	26.955	-0.222	-0.222	0.000	0.000	0.000	0.000
21	A	24	TRP	0	0.017	0.013	26.273	-0.604	-0.604	0.000	0.000	0.000	0.000
22	A	25	THR	0	0.042	0.011	26.501	-0.408	-0.408	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.871	0.951	27.299	9.669	9.669	0.000	0.000	0.000	0.000
24	A	27	MET	0	0.023	0.017	21.953	-0.413	-0.413	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.020	0.002	22.199	-0.631	-0.631	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.062	-0.017	23.054	-0.225	-0.225	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.729	-0.809	21.970	-14.186	-14.186	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.023	0.034	18.275	-0.701	-0.701	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.034	0.015	17.115	-1.044	-1.044	0.000	0.000	0.000	0.000
30	A	33	HIS	1	0.848	0.926	17.486	13.894	13.894	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.046	0.032	16.668	-0.764	-0.764	0.000	0.000	0.000	0.000
32	A	35	LYS	1	1.007	1.017	12.158	20.953	20.953	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.162	-0.096	13.191	-1.454	-1.454	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.005	-0.002	15.037	-0.991	-0.991	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.025	-0.006	11.582	-0.742	-0.742	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.046	-0.018	11.643	-0.967	-0.967	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.049	0.015	7.730	-0.574	-0.574	0.000	0.000	0.000	0.000
38	A	41	GLY	0	-0.005	0.010	10.768	-0.176	-0.176	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.028	-0.015	13.835	0.530	0.530	0.000	0.000	0.000	0.000
40	A	43	TRP	0	-0.011	-0.008	17.634	0.040	0.040	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.001	-0.003	20.445	0.358	0.358	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.009	0.013	23.506	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	PRO	0	-0.014	-0.003	27.099	-0.122	-0.122	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.009	0.000	27.737	0.278	0.278	0.000	0.000	0.000	0.000
45	A	48	TYR	0	-0.052	-0.041	28.762	0.233	0.233	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.762	0.891	33.114	8.135	8.135	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.051	0.034	36.701	0.059	0.059	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.023	-0.031	37.883	0.306	0.306	0.000	0.000	0.000	0.000
49	A	52	SER	0	0.007	0.006	40.521	0.200	0.200	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.008	-0.008	39.181	-0.165	-0.165	0.000	0.000	0.000	0.000
51	A	54	SER	0	-0.050	-0.028	38.146	-0.176	-0.176	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.784	-0.878	36.706	-8.502	-8.502	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.002	0.001	32.066	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.015	0.011	32.190	-0.389	-0.389	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.008	-0.036	28.177	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.049	0.027	34.454	0.117	0.117	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.052	-0.028	34.273	0.166	0.166	0.000	0.000	0.000	0.000
58	A	61	TYR	0	-0.007	-0.033	37.152	0.153	0.153	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.764	-0.870	38.240	-8.075	-8.075	0.000	0.000	0.000	0.000
60	A	63	MET	0	-0.011	0.001	31.740	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.032	-0.044	33.081	-0.421	-0.421	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.750	-0.844	35.136	-8.207	-8.207	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.004	0.000	29.446	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.012	-0.003	32.663	-0.178	-0.178	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.830	-0.913	34.947	-9.057	-9.057	0.000	0.000	0.000	0.000
66	A	69	PHE	0	0.029	0.008	36.825	0.174	0.174	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.035	-0.028	40.400	-0.102	-0.102	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.005	-0.026	40.273	0.319	0.319	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.799	0.894	42.070	6.912	6.912	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.021	0.018	44.082	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.030	-0.022	39.743	0.023	0.023	0.000	0.000	0.000	0.000
72	A	75	VAL	0	0.032	0.035	38.564	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.823	0.912	36.022	8.127	8.127	0.000	0.000	0.000	0.000
74	A	77	THR	0	0.074	0.035	33.089	0.161	0.161	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.919	0.981	33.865	9.182	9.182	0.000	0.000	0.000	0.000
76	A	79	TYR	0	-0.036	-0.050	29.891	0.008	0.008	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.054	0.036	31.287	-0.198	-0.198	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.033	-0.030	32.981	0.023	0.023	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.896	0.965	30.571	9.105	9.105	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.042	0.021	29.511	-0.358	-0.358	0.000	0.000	0.000	0.000
81	A	84	GLN	0	0.019	0.023	29.335	-0.294	-0.294	0.000	0.000	0.000	0.000
82	A	85	LEU	0	0.042	0.025	24.818	-0.394	-0.394	0.000	0.000	0.000	0.000
83	A	86	GLN	0	0.001	-0.011	24.968	-0.230	-0.230	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.022	-0.003	24.497	-0.440	-0.440	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.014	-0.015	23.739	-0.479	-0.479	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.003	0.000	19.719	-0.675	-0.675	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.009	-0.007	19.518	-0.793	-0.793	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.050	-0.037	19.783	-0.806	-0.806	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.004	-0.004	16.847	-0.731	-0.731	0.000	0.000	0.000	0.000
90	A	93	HIS	0	-0.038	-0.029	15.277	-0.767	-0.767	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.021	-0.011	15.009	-1.372	-1.372	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.104	-0.063	14.938	-0.612	-0.612	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.014	-0.008	11.047	-1.466	-1.466	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.088	-0.034	10.577	-1.853	-1.853	0.000	0.000	0.000	0.000
95	A	98	GLN	0	0.034	0.021	11.318	1.398	1.398	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.009	0.004	14.087	0.602	0.602	0.000	0.000	0.000	0.000
97	A	100	TYR	0	-0.019	-0.023	12.752	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.067	0.028	19.347	0.369	0.369	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.716	-0.842	23.176	-11.662	-11.662	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.063	-0.002	25.299	0.312	0.312	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.004	0.002	27.750	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.012	-0.001	29.791	0.201	0.201	0.000	0.000	0.000	0.000
103	A	106	ASN	0	0.003	0.022	32.985	0.076	0.076	0.000	0.000	0.000	0.000
104	A	107	HIS	0	0.046	0.019	35.655	0.241	0.241	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.854	0.928	36.373	8.146	8.146	0.000	0.000	0.000	0.000
106	A	109	MET	0	-0.019	-0.002	39.558	0.180	0.180	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.044	0.014	42.370	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.008	0.012	44.745	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.802	-0.881	46.372	-6.837	-6.837	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.016	-0.002	48.695	0.142	0.142	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.033	-0.022	50.648	-0.105	-0.105	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.743	-0.825	51.061	-6.215	-6.215	0.000	0.000	0.000	0.000
113	A	116	THR	0	-0.057	-0.028	54.244	0.029	0.029	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.003	0.001	51.925	0.018	0.018	0.000	0.000	0.000	0.000
115	A	118	SER	0	0.009	0.007	56.186	0.041	0.041	0.000	0.000	0.000	0.000
116	A	119	ALA	0	-0.002	-0.002	53.481	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.019	0.014	53.280	0.146	0.146	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.753	-0.825	53.202	-5.749	-5.749	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.015	0.000	48.627	0.080	0.080	0.000	0.000	0.000	0.000
120	A	123	ASN	0	0.025	0.010	51.351	-0.101	-0.101	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.019	0.006	48.120	-0.124	-0.124	0.000	0.000	0.000	0.000
122	A	125	SER	0	0.023	0.004	46.556	-0.163	-0.163	0.000	0.000	0.000	0.000
123	A	126	ASN	0	-0.074	-0.054	47.296	-0.147	-0.147	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.860	0.930	42.280	7.448	7.448	0.000	0.000	0.000	0.000
125	A	128	ASN	0	0.013	0.007	45.418	0.016	0.016	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.061	-0.013	49.021	0.133	0.133	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.037	0.016	52.435	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.081	-0.056	54.475	0.067	0.067	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.015	-0.005	56.855	0.062	0.062	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.021	0.011	58.655	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.013	0.012	58.531	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	135	TYR	0	-0.111	-0.080	58.080	0.129	0.129	0.000	0.000	0.000	0.000
133	A	136	ASN	0	0.003	-0.001	58.506	-0.127	-0.127	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.004	0.016	53.000	0.078	0.078	0.000	0.000	0.000	0.000
135	A	138	SER	0	0.005	0.001	56.091	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.068	0.037	50.810	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	140	TRP	0	0.004	-0.017	48.203	0.017	0.017	0.000	0.000	0.000	0.000
138	A	141	THR	0	0.006	-0.027	47.202	-0.131	-0.131	0.000	0.000	0.000	0.000
139	A	142	ASP	0	-0.086	-0.053	47.377	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	143	PHE	0	-0.029	-0.021	42.896	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.763	-0.873	45.642	-6.552	-6.552	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.043	-0.001	41.146	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	146	PRO	0	0.033	0.016	44.204	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	147	GLY	0	-0.012	-0.005	44.607	0.075	0.075	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.770	0.854	38.312	7.905	7.905	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.008	0.011	42.468	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	150	ASN	0	-0.001	-0.026	43.164	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.019	0.001	38.523	-0.080	-0.080	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.085	-0.063	35.222	-0.157	-0.157	0.000	0.000	0.000	0.000
150	A	153	SER	0	0.006	0.007	37.274	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.012	-0.008	39.285	0.029	0.029	0.000	0.000	0.000	0.000
152	A	155	PHE	0	0.020	0.024	40.557	0.187	0.187	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.843	0.933	42.432	6.926	6.926	0.000	0.000	0.000	0.000
154	A	157	TRP	0	-0.005	-0.004	38.168	0.012	0.012	0.000	0.000	0.000	0.000
155	A	158	HIS	1	0.883	0.929	44.726	6.572	6.572	0.000	0.000	0.000	0.000
156	A	159	SER	0	0.012	-0.014	46.877	-0.108	-0.108	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.016	0.001	47.806	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	161	TYR	0	-0.098	-0.060	43.126	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	162	PHE	0	-0.015	-0.007	41.703	-0.172	-0.172	0.000	0.000	0.000	0.000
160	A	163	ASP	0	0.051	-0.002	42.644	0.247	0.247	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.008	-0.011	45.269	0.180	0.180	0.000	0.000	0.000	0.000
162	A	165	VAL	0	-0.060	-0.023	45.741	-0.124	-0.124	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.783	-0.885	45.347	-6.875	-6.875	0.000	0.000	0.000	0.000
164	A	167	TRP	0	-0.050	-0.027	48.339	0.136	0.136	0.000	0.000	0.000	0.000
165	A	168	ASP	-1	-0.717	-0.816	51.119	-5.584	-5.584	0.000	0.000	0.000	0.000
166	A	169	GLN	0	0.005	0.008	53.583	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	170	SER	0	-0.113	-0.093	55.424	0.110	0.110	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.827	0.891	58.218	5.409	5.409	0.000	0.000	0.000	0.000
169	A	172	GLN	0	-0.039	-0.011	55.653	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.008	0.008	55.963	0.028	0.028	0.000	0.000	0.000	0.000
171	A	174	SER	0	0.035	0.007	52.579	-0.137	-0.137	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.021	-0.017	50.972	0.086	0.086	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.807	0.897	51.742	5.698	5.698	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.042	0.026	45.842	-0.127	-0.127	0.000	0.000	0.000	0.000
175	A	178	TYR	0	-0.034	-0.021	49.580	0.133	0.133	0.000	0.000	0.000	0.000
176	A	179	GLN	0	0.048	0.031	48.488	-0.242	-0.242	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.026	-0.020	48.427	0.188	0.188	0.000	0.000	0.000	0.000
178	A	181	GLN	0	0.018	-0.010	51.078	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	182	GLY	0	-0.056	-0.033	53.018	0.003	0.003	0.000	0.000	0.000	0.000
180	A	183	LYS	1	0.710	0.838	46.189	6.749	6.749	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.021	-0.014	46.632	0.133	0.133	0.000	0.000	0.000	0.000
182	A	185	TRP	0	-0.013	-0.002	43.377	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.745	-0.835	39.276	-7.806	-7.806	0.000	0.000	0.000	0.000
184	A	187	TRP	0	-0.037	-0.025	39.285	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.830	-0.889	35.347	-8.887	-8.887	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.020	0.005	35.505	-0.201	-0.201	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.779	-0.893	34.765	-8.810	-8.810	0.000	0.000	0.000	0.000
188	A	191	SER	0	0.012	-0.009	36.464	0.142	0.142	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.875	-0.940	38.161	-7.957	-7.957	0.000	0.000	0.000	0.000
190	A	193	ASN	0	-0.022	-0.018	40.699	0.167	0.167	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.001	0.013	43.711	0.151	0.151	0.000	0.000	0.000	0.000
192	A	195	ASN	0	0.002	-0.010	41.723	-0.115	-0.115	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.042	-0.012	38.077	0.125	0.125	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.781	-0.876	38.644	-8.027	-8.027	0.000	0.000	0.000	0.000
195	A	198	TYR	0	-0.006	0.003	39.224	-0.086	-0.086	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.030	-0.014	36.303	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	MET	0	0.014	-0.004	37.046	0.144	0.144	0.000	0.000	0.000	0.000
198	A	201	GLY	0	-0.011	0.006	41.339	-0.149	-0.149	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.028	-0.006	43.132	0.131	0.131	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.800	-0.914	40.001	-8.028	-8.028	0.000	0.000	0.000	0.000
201	A	204	ILE	0	-0.044	-0.025	37.182	0.233	0.233	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.776	-0.850	39.899	-7.310	-7.310	0.000	0.000	0.000	0.000
203	A	206	TYR	0	-0.058	-0.076	35.170	-0.142	-0.142	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.840	-0.921	38.789	-7.711	-7.711	0.000	0.000	0.000	0.000
205	A	208	HIS	0	-0.034	-0.010	41.468	-0.090	-0.090	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.018	0.000	40.657	-0.207	-0.207	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.817	-0.891	40.268	-7.246	-7.246	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.013	0.001	38.147	-0.185	-0.185	0.000	0.000	0.000	0.000
209	A	212	GLN	0	-0.039	-0.023	36.573	-0.479	-0.479	0.000	0.000	0.000	0.000
210	A	213	THR	0	-0.034	-0.021	35.365	-0.314	-0.314	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.748	-0.847	35.518	-8.685	-8.685	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.022	0.006	32.514	-0.251	-0.251	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.834	0.930	31.052	9.224	9.224	0.000	0.000	0.000	0.000
214	A	217	ASN	0	-0.066	-0.023	30.885	-0.474	-0.474	0.000	0.000	0.000	0.000
215	A	218	TRP	0	0.006	-0.005	28.587	-0.344	-0.344	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.031	0.007	28.377	-0.269	-0.269	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.936	0.974	26.991	9.429	9.429	0.000	0.000	0.000	0.000
218	A	221	TRP	0	-0.011	0.000	27.472	-0.333	-0.333	0.000	0.000	0.000	0.000
219	A	222	PHE	0	0.018	0.014	25.382	-0.178	-0.178	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.011	0.004	21.764	-0.268	-0.268	0.000	0.000	0.000	0.000
221	A	224	ASN	0	0.015	0.000	23.465	-0.789	-0.789	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.051	-0.026	25.453	-0.072	-0.072	0.000	0.000	0.000	0.000
223	A	226	LEU	0	-0.052	-0.032	24.153	0.102	0.102	0.000	0.000	0.000	0.000
224	A	227	ASN	0	0.015	0.011	19.211	-0.562	-0.562	0.000	0.000	0.000	0.000
225	A	228	LEU	0	-0.019	0.010	19.608	-0.773	-0.773	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.793	-0.891	14.696	-18.479	-18.479	0.000	0.000	0.000	0.000
227	A	230	GLY	0	-0.009	-0.024	16.275	-0.813	-0.813	0.000	0.000	0.000	0.000
228	A	231	VAL	0	-0.046	-0.021	18.328	0.609	0.609	0.000	0.000	0.000	0.000
229	A	232	ARG	1	0.768	0.870	20.865	10.996	10.996	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.016	-0.023	22.875	0.447	0.447	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.797	-0.913	25.937	-10.171	-10.171	0.000	0.000	0.000	0.000
232	A	235	ALA	0	0.021	0.013	28.928	0.138	0.138	0.000	0.000	0.000	0.000
233	A	236	VAL	0	0.013	0.004	27.169	0.254	0.254	0.000	0.000	0.000	0.000
234	A	237	LYS	1	0.789	0.922	30.315	9.074	9.074	0.000	0.000	0.000	0.000
235	A	238	HIS	1	0.788	0.888	32.652	8.908	8.908	0.000	0.000	0.000	0.000
236	A	239	ILE	0	0.049	0.042	31.418	0.174	0.174	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.863	0.934	33.208	7.978	7.978	0.000	0.000	0.000	0.000
238	A	241	PHE	0	0.010	-0.003	31.418	-0.252	-0.252	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.836	-0.907	30.939	-9.078	-9.078	0.000	0.000	0.000	0.000
240	A	243	TYR	0	0.007	0.001	32.076	-0.312	-0.312	0.000	0.000	0.000	0.000
241	A	244	MET	0	0.062	0.032	27.727	-0.370	-0.370	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.007	-0.001	27.263	-0.578	-0.578	0.000	0.000	0.000	0.000
243	A	246	SER	0	-0.042	-0.018	27.479	-0.249	-0.249	0.000	0.000	0.000	0.000
244	A	247	TRP	0	-0.018	-0.007	25.173	-0.240	-0.240	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.040	0.015	21.367	-0.192	-0.192	0.000	0.000	0.000	0.000
246	A	249	SER	0	-0.015	-0.019	24.212	-0.319	-0.319	0.000	0.000	0.000	0.000
247	A	250	SER	0	0.033	0.017	25.488	0.021	0.021	0.000	0.000	0.000	0.000
248	A	251	VAL	0	-0.026	0.010	23.920	0.038	0.038	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.903	0.986	18.990	15.142	15.142	0.000	0.000	0.000	0.000
250	A	253	SER	0	-0.040	-0.005	22.736	-0.264	-0.264	0.000	0.000	0.000	0.000
251	A	254	THR	0	-0.056	-0.057	25.394	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.026	-0.032	23.068	0.048	0.048	0.000	0.000	0.000	0.000
253	A	256	GLY	0	-0.005	0.014	22.614	-0.204	-0.204	0.000	0.000	0.000	0.000
254	A	257	LYS	1	0.840	0.931	17.856	14.929	14.929	0.000	0.000	0.000	0.000
255	A	258	SER	0	0.033	0.000	18.445	-0.268	-0.268	0.000	0.000	0.000	0.000
256	A	259	ASN	0	-0.039	-0.027	13.356	0.661	0.661	0.000	0.000	0.000	0.000
257	A	260	LEU	0	-0.041	0.001	15.184	-0.875	-0.875	0.000	0.000	0.000	0.000
258	A	261	PHE	0	0.015	-0.004	14.526	0.237	0.237	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.023	0.004	16.569	0.936	0.936	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.014	0.008	19.013	-0.452	-0.452	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.066	0.029	20.753	0.480	0.480	0.000	0.000	0.000	0.000
262	A	265	GLU	-1	-0.927	-0.971	24.392	-10.741	-10.741	0.000	0.000	0.000	0.000
263	A	266	TYR	0	-0.014	-0.025	26.768	0.427	0.427	0.000	0.000	0.000	0.000
264	A	267	TRP	0	0.025	0.013	28.442	-0.252	-0.252	0.000	0.000	0.000	0.000
265	A	268	ASN	0	-0.015	-0.030	30.488	0.420	0.420	0.000	0.000	0.000	0.000
266	A	269	THR	0	0.037	0.018	30.493	-0.312	-0.312	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.017	0.004	31.512	-0.227	-0.227	0.000	0.000	0.000	0.000
268	A	271	LEU	0	0.046	0.018	25.215	-0.101	-0.101	0.000	0.000	0.000	0.000
269	A	272	GLY	0	0.046	0.028	28.799	-0.198	-0.198	0.000	0.000	0.000	0.000
270	A	273	ALA	0	-0.039	-0.019	31.270	0.073	0.073	0.000	0.000	0.000	0.000
271	A	274	LEU	0	0.016	0.010	25.215	-0.058	-0.058	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.813	-0.900	26.199	-11.444	-11.444	0.000	0.000	0.000	0.000
273	A	276	ASN	0	-0.074	-0.022	27.725	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	277	TYR	0	0.070	0.016	25.674	0.156	0.156	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.832	-0.932	21.990	-13.595	-13.595	0.000	0.000	0.000	0.000
276	A	279	ASN	0	-0.053	-0.018	25.693	-0.364	-0.364	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.783	0.864	27.842	9.187	9.187	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.041	-0.018	25.810	-0.029	-0.029	0.000	0.000	0.000	0.000
279	A	282	ASN	0	-0.047	-0.016	24.865	-0.336	-0.336	0.000	0.000	0.000	0.000
280	A	283	TRP	0	-0.027	-0.027	20.928	-0.686	-0.686	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.076	-0.035	20.011	-0.851	-0.851	0.000	0.000	0.000	0.000
282	A	285	MET	0	-0.055	-0.022	19.426	-0.314	-0.314	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.012	0.013	16.933	-0.544	-0.544	0.000	0.000	0.000	0.000
284	A	287	LEU	0	0.004	0.015	19.333	0.662	0.662	0.000	0.000	0.000	0.000
285	A	288	PHE	0	-0.010	-0.010	20.877	-0.666	-0.666	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.753	-0.885	21.406	-13.020	-13.020	0.000	0.000	0.000	0.000
287	A	290	VAL	0	-0.008	-0.002	23.385	0.137	0.137	0.000	0.000	0.000	0.000
288	A	291	PRO	0	0.016	0.005	26.082	0.222	0.222	0.000	0.000	0.000	0.000
289	A	292	LEU	0	0.008	0.011	21.593	0.164	0.164	0.000	0.000	0.000	0.000
290	A	293	HIS	1	0.824	0.907	25.672	11.061	11.061	0.000	0.000	0.000	0.000
291	A	294	MET	0	-0.009	-0.007	27.218	0.320	0.320	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.053	-0.024	27.541	0.658	0.658	0.000	0.000	0.000	0.000
293	A	296	PHE	0	0.022	-0.005	22.561	0.145	0.145	0.000	0.000	0.000	0.000
294	A	297	GLN	0	0.011	0.011	28.793	0.319	0.319	0.000	0.000	0.000	0.000
295	A	298	ALA	0	-0.044	-0.027	32.148	0.293	0.293	0.000	0.000	0.000	0.000
296	A	299	ALA	0	0.018	0.008	30.704	0.266	0.266	0.000	0.000	0.000	0.000
297	A	300	ALA	0	-0.034	-0.021	31.689	0.218	0.218	0.000	0.000	0.000	0.000
298	A	301	ASN	0	-0.024	-0.023	33.451	0.175	0.175	0.000	0.000	0.000	0.000
299	A	302	GLY	0	0.032	0.026	35.946	0.263	0.263	0.000	0.000	0.000	0.000
300	A	303	GLY	0	-0.053	-0.027	37.477	0.155	0.155	0.000	0.000	0.000	0.000
301	A	304	GLY	0	0.003	0.007	36.478	0.166	0.166	0.000	0.000	0.000	0.000
302	A	305	TYR	0	-0.043	-0.015	37.511	0.112	0.112	0.000	0.000	0.000	0.000
303	A	306	TYR	0	-0.003	0.006	30.645	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	307	ASP	-1	-0.791	-0.862	34.070	-9.405	-9.405	0.000	0.000	0.000	0.000
305	A	308	MET	0	0.030	0.013	28.496	-0.305	-0.305	0.000	0.000	0.000	0.000
306	A	309	ARG	1	0.780	0.867	28.931	8.822	8.822	0.000	0.000	0.000	0.000
307	A	310	ASN	0	-0.047	-0.035	28.983	-0.375	-0.375	0.000	0.000	0.000	0.000
308	A	311	LEU	0	0.020	0.029	25.562	-0.120	-0.120	0.000	0.000	0.000	0.000
309	A	312	LEU	0	0.047	0.019	21.764	-0.225	-0.225	0.000	0.000	0.000	0.000
310	A	313	ASN	0	-0.041	-0.011	25.327	-0.569	-0.569	0.000	0.000	0.000	0.000
311	A	314	ASN	0	-0.006	-0.009	27.874	0.059	0.059	0.000	0.000	0.000	0.000
312	A	315	THR	0	0.013	0.013	23.519	-0.127	-0.127	0.000	0.000	0.000	0.000
313	A	316	MET	0	0.031	0.008	20.938	0.074	0.074	0.000	0.000	0.000	0.000
314	A	317	MET	0	-0.070	-0.025	17.622	-0.231	-0.231	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.902	0.956	19.071	11.254	11.254	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.028	-0.020	21.489	-0.158	-0.158	0.000	0.000	0.000	0.000
317	A	320	HIS	1	0.812	0.878	19.893	13.422	13.422	0.000	0.000	0.000	0.000
318	A	321	PRO	0	0.075	0.044	15.127	-0.332	-0.332	0.000	0.000	0.000	0.000
319	A	322	ILE	0	-0.045	-0.027	12.345	-0.878	-0.878	0.000	0.000	0.000	0.000
320	A	323	GLN	0	0.037	0.029	14.918	-0.476	-0.476	0.000	0.000	0.000	0.000
321	A	324	ALA	0	-0.003	0.011	16.850	0.884	0.884	0.000	0.000	0.000	0.000
322	A	325	VAL	0	0.013	0.012	16.495	-1.199	-1.199	0.000	0.000	0.000	0.000
323	A	326	THR	0	0.024	0.008	17.264	0.956	0.956	0.000	0.000	0.000	0.000
324	A	327	PHE	0	-0.004	-0.008	19.186	-0.497	-0.497	0.000	0.000	0.000	0.000
325	A	328	VAL	0	0.040	0.032	21.848	0.370	0.370	0.000	0.000	0.000	0.000
326	A	329	ASP	-1	-0.702	-0.819	24.770	-10.193	-10.193	0.000	0.000	0.000	0.000
327	A	330	ASN	0	-0.026	-0.012	25.374	-0.236	-0.236	0.000	0.000	0.000	0.000
328	A	331	HIS	1	0.852	0.915	27.249	11.020	11.020	0.000	0.000	0.000	0.000
329	A	332	ASP	-1	-0.799	-0.886	29.873	-9.701	-9.701	0.000	0.000	0.000	0.000
330	A	333	THR	0	-0.060	-0.055	29.768	0.162	0.162	0.000	0.000	0.000	0.000
331	A	334	GLU	0	-0.025	-0.034	31.211	0.031	0.031	0.000	0.000	0.000	0.000
332	A	335	PRO	0	0.036	0.009	32.838	0.191	0.191	0.000	0.000	0.000	0.000
333	A	336	GLY	0	0.033	0.022	36.544	-0.043	-0.043	0.000	0.000	0.000	0.000
334	A	337	GLN	0	-0.043	-0.017	34.636	0.117	0.117	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.039	0.011	36.417	0.060	0.060	0.000	0.000	0.000	0.000
336	A	339	LEU	0	0.007	0.011	32.293	0.110	0.110	0.000	0.000	0.000	0.000
337	A	340	GLN	0	-0.023	0.021	34.239	-0.265	-0.265	0.000	0.000	0.000	0.000
338	A	341	SER	0	-0.038	-0.032	32.905	0.036	0.036	0.000	0.000	0.000	0.000
339	A	342	TRP	0	-0.001	-0.003	30.109	-0.393	-0.393	0.000	0.000	0.000	0.000
340	A	343	VAL	0	-0.013	-0.003	28.147	0.181	0.181	0.000	0.000	0.000	0.000
341	A	344	SER	0	0.036	0.007	31.160	-0.175	-0.175	0.000	0.000	0.000	0.000
342	A	345	ASP	-1	-0.837	-0.940	31.452	-10.163	-10.163	0.000	0.000	0.000	0.000
343	A	346	TRP	0	-0.069	-0.020	31.083	-0.402	-0.402	0.000	0.000	0.000	0.000
344	A	347	PHE	0	0.079	0.041	27.789	-0.311	-0.311	0.000	0.000	0.000	0.000
345	A	348	LYS	1	0.768	0.887	26.714	10.543	10.543	0.000	0.000	0.000	0.000
346	A	349	PRO	0	0.024	-0.001	25.159	-0.641	-0.641	0.000	0.000	0.000	0.000
347	A	350	LEU	0	0.041	0.032	24.338	-0.703	-0.703	0.000	0.000	0.000	0.000
348	A	351	ALA	0	0.003	0.020	24.050	-0.587	-0.587	0.000	0.000	0.000	0.000
349	A	352	TYR	0	-0.035	-0.060	20.319	-0.828	-0.828	0.000	0.000	0.000	0.000
350	A	353	ALA	0	0.021	0.014	19.810	-0.986	-0.986	0.000	0.000	0.000	0.000
351	A	354	THR	0	-0.030	-0.022	19.496	-0.811	-0.811	0.000	0.000	0.000	0.000
352	A	355	ILE	0	-0.035	-0.013	18.150	-0.698	-0.698	0.000	0.000	0.000	0.000
353	A	356	LEU	0	-0.038	-0.005	15.471	-1.368	-1.368	0.000	0.000	0.000	0.000
354	A	357	THR	0	-0.019	-0.018	14.366	-1.579	-1.579	0.000	0.000	0.000	0.000
355	A	358	ARG	1	0.772	0.879	15.235	15.665	15.665	0.000	0.000	0.000	0.000
356	A	359	GLN	0	-0.031	-0.035	11.855	-2.490	-2.490	0.000	0.000	0.000	0.000
357	A	360	GLU	-1	-0.831	-0.896	12.342	-19.216	-19.216	0.000	0.000	0.000	0.000
358	A	361	GLY	0	0.052	0.028	13.882	0.889	0.889	0.000	0.000	0.000	0.000
359	A	362	TYR	0	-0.079	-0.050	11.703	-2.293	-2.293	0.000	0.000	0.000	0.000
360	A	363	PRO	0	-0.017	0.001	12.843	1.291	1.291	0.000	0.000	0.000	0.000
361	A	364	CYS	0	-0.044	-0.033	15.545	-0.450	-0.450	0.000	0.000	0.000	0.000
362	A	365	VAL	0	-0.007	-0.005	17.469	0.780	0.780	0.000	0.000	0.000	0.000
363	A	366	PHE	0	0.025	0.018	19.929	0.114	0.114	0.000	0.000	0.000	0.000
364	A	367	TYR	0	0.014	0.004	23.462	0.199	0.199	0.000	0.000	0.000	0.000
365	A	368	GLY	0	0.026	0.009	24.920	0.204	0.204	0.000	0.000	0.000	0.000
366	A	369	ASP	-1	-0.752	-0.843	25.002	-11.568	-11.568	0.000	0.000	0.000	0.000
367	A	370	TYR	0	-0.096	-0.098	20.916	0.341	0.341	0.000	0.000	0.000	0.000
368	A	371	TYR	0	-0.065	-0.085	23.417	0.110	0.110	0.000	0.000	0.000	0.000
369	A	372	GLY	0	0.022	0.032	27.710	0.384	0.384	0.000	0.000	0.000	0.000
370	A	373	ILE	0	-0.035	-0.015	30.433	-0.095	-0.095	0.000	0.000	0.000	0.000
371	A	374	PRO	0	0.005	-0.005	33.103	0.266	0.266	0.000	0.000	0.000	0.000
372	A	375	SER	0	-0.012	-0.004	36.216	0.176	0.176	0.000	0.000	0.000	0.000
373	A	376	GLN	0	0.007	0.003	35.916	0.276	0.276	0.000	0.000	0.000	0.000
374	A	377	SER	0	-0.034	-0.010	37.801	0.056	0.056	0.000	0.000	0.000	0.000
375	A	378	VAL	0	-0.035	0.001	31.524	-0.041	-0.041	0.000	0.000	0.000	0.000
376	A	379	SER	0	0.033	0.011	32.733	-0.254	-0.254	0.000	0.000	0.000	0.000
377	A	380	ALA	0	0.010	0.005	28.612	-0.220	-0.220	0.000	0.000	0.000	0.000
378	A	381	LYS	1	0.809	0.904	26.027	10.563	10.563	0.000	0.000	0.000	0.000
379	A	382	SER	0	0.044	0.030	23.675	-0.291	-0.291	0.000	0.000	0.000	0.000
380	A	383	THR	0	0.013	0.011	23.548	-0.626	-0.626	0.000	0.000	0.000	0.000
381	A	384	TRP	0	0.003	0.009	23.568	-0.333	-0.333	0.000	0.000	0.000	0.000
382	A	385	LEU	0	0.022	0.019	21.001	-0.660	-0.660	0.000	0.000	0.000	0.000
383	A	386	ASP	-1	-0.762	-0.860	19.271	-16.092	-16.092	0.000	0.000	0.000	0.000
384	A	387	LYS	1	0.827	0.924	18.606	11.992	11.992	0.000	0.000	0.000	0.000
385	A	388	GLN	0	0.012	-0.008	18.588	-1.047	-1.047	0.000	0.000	0.000	0.000
386	A	389	LEU	0	-0.012	0.006	15.451	-1.119	-1.119	0.000	0.000	0.000	0.000
387	A	390	SER	0	0.008	0.010	14.065	-2.334	-2.334	0.000	0.000	0.000	0.000
388	A	391	ALA	0	0.007	-0.005	14.017	-1.556	-1.556	0.000	0.000	0.000	0.000
389	A	392	ARG	1	0.838	0.913	10.938	24.109	24.109	0.000	0.000	0.000	0.000
390	A	393	LYS	1	0.874	0.941	9.869	22.688	22.688	0.000	0.000	0.000	0.000
391	A	394	SER	0	-0.022	-0.005	9.099	-4.618	-4.618	0.000	0.000	0.000	0.000
392	A	395	TYR	0	0.007	-0.012	11.047	-0.802	-0.802	0.000	0.000	0.000	0.000
393	A	396	ALA	0	0.013	0.027	11.934	0.459	0.459	0.000	0.000	0.000	0.000
394	A	397	TYR	0	-0.027	-0.020	5.919	-4.463	-4.463	0.000	0.000	0.000	0.000
395	A	398	GLY	0	0.019	0.016	8.816	2.816	2.816	0.000	0.000	0.000	0.000
396	A	399	THR	0	0.012	-0.001	10.581	0.008	0.008	0.000	0.000	0.000	0.000
397	A	400	GLN	0	0.002	0.009	14.056	-0.720	-0.720	0.000	0.000	0.000	0.000
398	A	401	HIS	1	0.775	0.867	16.472	17.125	17.125	0.000	0.000	0.000	0.000
399	A	402	ASP	-1	-0.731	-0.840	20.275	-15.560	-15.560	0.000	0.000	0.000	0.000
400	A	403	TYR	0	0.005	-0.002	22.621	0.253	0.253	0.000	0.000	0.000	0.000
401	A	404	LEU	0	0.022	0.006	23.624	0.180	0.180	0.000	0.000	0.000	0.000
402	A	405	ASP	-1	-0.835	-0.908	27.539	-10.479	-10.479	0.000	0.000	0.000	0.000
403	A	406	ASN	0	-0.011	-0.019	30.949	0.334	0.334	0.000	0.000	0.000	0.000
404	A	407	GLN	0	-0.027	-0.008	32.316	-0.179	-0.179	0.000	0.000	0.000	0.000
405	A	408	ASP	-1	-0.791	-0.879	33.742	-8.919	-8.919	0.000	0.000	0.000	0.000
406	A	409	VAL	0	-0.016	-0.019	30.378	-0.380	-0.380	0.000	0.000	0.000	0.000
407	A	410	ILE	0	-0.014	0.005	25.909	-0.063	-0.063	0.000	0.000	0.000	0.000
408	A	411	GLY	0	0.055	0.005	24.466	-0.043	-0.043	0.000	0.000	0.000	0.000
409	A	412	TRP	0	-0.025	-0.019	18.524	0.337	0.337	0.000	0.000	0.000	0.000
410	A	413	THR	0	-0.053	-0.042	19.277	-0.301	-0.301	0.000	0.000	0.000	0.000
411	A	414	ARG	1	0.820	0.916	10.629	25.137	25.137	0.000	0.000	0.000	0.000
412	A	415	GLU	-1	-0.764	-0.880	14.723	-17.427	-17.427	0.000	0.000	0.000	0.000
413	A	416	GLY	0	0.026	0.025	11.403	0.728	0.728	0.000	0.000	0.000	0.000
414	A	417	ASP	-1	-0.854	-0.922	6.106	-47.100	-47.100	0.000	0.000	0.000	0.000
415	A	418	SER	0	-0.002	-0.014	9.079	-0.176	-0.176	0.000	0.000	0.000	0.000
418	A	421	ALA	0	0.058	0.026	8.262	3.109	3.109	0.000	0.000	0.000	0.000
419	A	422	GLY	0	-0.036	-0.024	11.779	0.266	0.266	0.000	0.000	0.000	0.000
420	A	423	SER	0	-0.032	-0.003	10.415	1.228	1.228	0.000	0.000	0.000	0.000
421	A	424	GLY	0	0.017	0.002	12.582	0.852	0.852	0.000	0.000	0.000	0.000
422	A	425	LEU	0	-0.088	-0.050	14.593	0.513	0.513	0.000	0.000	0.000	0.000
423	A	426	ALA	0	0.018	0.000	17.450	0.003	0.003	0.000	0.000	0.000	0.000
424	A	427	THR	0	-0.008	-0.005	19.462	0.334	0.334	0.000	0.000	0.000	0.000
425	A	428	VAL	0	-0.015	-0.011	21.824	0.158	0.158	0.000	0.000	0.000	0.000
426	A	429	MET	0	-0.025	-0.013	23.741	0.053	0.053	0.000	0.000	0.000	0.000
427	A	430	SER	0	-0.015	-0.023	27.887	0.122	0.122	0.000	0.000	0.000	0.000
428	A	431	ASP	-1	-0.824	-0.935	31.444	-9.467	-9.467	0.000	0.000	0.000	0.000
429	A	432	GLY	0	0.092	0.065	33.230	0.248	0.248	0.000	0.000	0.000	0.000
430	A	433	PRO	0	-0.022	-0.018	35.935	-0.107	-0.107	0.000	0.000	0.000	0.000
431	A	434	GLY	0	0.008	0.021	34.492	-0.286	-0.286	0.000	0.000	0.000	0.000
432	A	435	GLY	0	0.003	0.000	33.547	0.307	0.307	0.000	0.000	0.000	0.000
433	A	436	SER	0	-0.027	-0.019	31.065	-0.330	-0.330	0.000	0.000	0.000	0.000
434	A	437	LYS	1	0.787	0.878	27.372	11.010	11.010	0.000	0.000	0.000	0.000
435	A	438	THR	0	-0.026	-0.017	28.320	-0.165	-0.165	0.000	0.000	0.000	0.000
436	A	439	MET	0	-0.070	-0.015	23.797	-0.037	-0.037	0.000	0.000	0.000	0.000
437	A	440	TYR	0	0.023	0.026	20.008	0.126	0.126	0.000	0.000	0.000	0.000
438	A	441	VAL	0	0.010	0.008	19.398	-0.560	-0.560	0.000	0.000	0.000	0.000
439	A	442	GLY	0	0.075	0.042	18.396	-1.064	-1.064	0.000	0.000	0.000	0.000
440	A	443	THR	0	-0.022	-0.028	19.618	0.043	0.043	0.000	0.000	0.000	0.000
441	A	444	ALA	0	-0.002	0.003	17.633	0.405	0.405	0.000	0.000	0.000	0.000
442	A	445	HIS	1	0.789	0.889	15.375	18.660	18.660	0.000	0.000	0.000	0.000
443	A	446	ALA	0	0.017	0.012	20.445	0.452	0.452	0.000	0.000	0.000	0.000
444	A	447	GLY	0	-0.038	-0.017	24.161	-0.143	-0.143	0.000	0.000	0.000	0.000
445	A	448	GLN	0	-0.007	0.009	18.701	-0.284	-0.284	0.000	0.000	0.000	0.000
446	A	449	VAL	0	0.032	0.022	24.000	0.223	0.223	0.000	0.000	0.000	0.000
447	A	450	PHE	0	-0.004	-0.013	18.991	-0.727	-0.727	0.000	0.000	0.000	0.000
448	A	451	LYS	1	0.896	0.926	20.620	15.884	15.884	0.000	0.000	0.000	0.000
449	A	452	ASP	-1	-0.697	-0.805	22.857	-13.602	-13.602	0.000	0.000	0.000	0.000
450	A	453	ILE	0	-0.039	-0.018	18.013	0.296	0.296	0.000	0.000	0.000	0.000
451	A	454	THR	0	-0.047	-0.059	22.121	0.132	0.132	0.000	0.000	0.000	0.000
452	A	455	GLY	0	-0.024	-0.017	24.317	0.248	0.248	0.000	0.000	0.000	0.000
453	A	456	ASN	0	-0.056	-0.029	27.363	0.637	0.637	0.000	0.000	0.000	0.000
454	A	457	ARG	1	0.789	0.872	28.783	10.570	10.570	0.000	0.000	0.000	0.000
455	A	458	THR	0	-0.007	-0.010	29.124	-0.323	-0.323	0.000	0.000	0.000	0.000
456	A	459	ASP	-1	-0.804	-0.857	31.341	-10.178	-10.178	0.000	0.000	0.000	0.000
457	A	460	THR	0	-0.022	-0.032	27.782	-0.310	-0.310	0.000	0.000	0.000	0.000
458	A	461	VAL	0	-0.012	0.015	26.054	0.351	0.351	0.000	0.000	0.000	0.000
459	A	462	THR	0	0.002	-0.002	26.359	-0.403	-0.403	0.000	0.000	0.000	0.000
460	A	463	ILE	0	-0.043	0.000	22.502	0.260	0.260	0.000	0.000	0.000	0.000
461	A	464	ASN	0	0.048	0.015	25.928	-0.129	-0.129	0.000	0.000	0.000	0.000
462	A	465	SER	0	0.056	0.004	26.431	-0.456	-0.456	0.000	0.000	0.000	0.000
463	A	466	ALA	0	-0.031	-0.005	26.954	-0.196	-0.196	0.000	0.000	0.000	0.000
464	A	467	GLY	0	0.033	0.013	23.464	-0.252	-0.252	0.000	0.000	0.000	0.000
465	A	468	ASN	0	-0.053	-0.026	23.315	-0.634	-0.634	0.000	0.000	0.000	0.000
466	A	469	GLY	0	0.057	0.038	25.252	0.248	0.248	0.000	0.000	0.000	0.000
467	A	470	THR	0	-0.018	-0.015	26.448	0.123	0.123	0.000	0.000	0.000	0.000
468	A	471	PHE	0	0.015	0.008	23.196	0.033	0.033	0.000	0.000	0.000	0.000
469	A	472	PRO	0	0.035	0.029	27.754	0.080	0.080	0.000	0.000	0.000	0.000
470	A	473	CYS	0	-0.013	0.001	28.716	-0.387	-0.387	0.000	0.000	0.000	0.000
471	A	474	ASN	0	0.026	-0.003	30.377	0.504	0.504	0.000	0.000	0.000	0.000
472	A	475	GLY	0	0.040	0.008	32.473	-0.171	-0.171	0.000	0.000	0.000	0.000
473	A	476	GLY	0	0.004	0.015	33.666	0.020	0.020	0.000	0.000	0.000	0.000
474	A	477	SER	0	-0.032	-0.020	30.282	-0.245	-0.245	0.000	0.000	0.000	0.000
475	A	478	VAL	0	-0.006	-0.017	23.926	-0.151	-0.151	0.000	0.000	0.000	0.000
476	A	479	SER	0	-0.040	-0.011	25.802	0.313	0.313	0.000	0.000	0.000	0.000
477	A	480	ILE	0	-0.040	-0.031	19.059	-0.346	-0.346	0.000	0.000	0.000	0.000
478	A	481	TRP	0	-0.058	-0.011	21.636	-0.311	-0.311	0.000	0.000	0.000	0.000
479	A	482	VAL	0	0.007	-0.002	17.591	-0.838	-0.838	0.000	0.000	0.000	0.000
480	A	483	LYS	1	0.924	0.973	17.714	17.257	17.257	0.000	0.000	0.000	0.000
481	A	484	GLN	-1	-0.839	-0.910	19.720	-15.469	-15.469	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)