FMO DATABASE

FMODB ID: 192YZ

Calculation Name: 1GYC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | copper (ii) ion | isopropyl alcohol

Ligand 3-letter code: NAG | CU | IPA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GYC

Chain ID: A

ChEMBL ID:

UniProt ID: Q12718

Base Structure: X-ray

Registration Date: 2025-10-05

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	497
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9817313.735155
FMO2-HF: Nuclear repulsion	9631691.198628
FMO2-HF: Total energy	-185622.536527
FMO2-MP2: Total energy	-186174.725948

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:ALA)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-170.317	-169.865	28.3	-15.831	-12.92	-0.16

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.774 / q_NPA : 0.868

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	GLY	0	0.053	0.047	3.868	1.373	2.647	-0.012	-0.618	-0.643	0.000
34	A	34	PRO	0	0.022	0.019	4.011	-1.639	-1.542	-0.001	-0.012	-0.084	0.000
35	A	35	LEU	0	-0.020	0.009	2.288	2.534	3.592	1.255	-0.702	-1.611	-0.002
36	A	36	ILE	0	0.005	0.016	2.314	-18.861	-16.714	3.340	-3.095	-2.392	-0.034
37	A	37	THR	0	-0.025	-0.022	2.386	-2.827	-1.741	1.138	-0.809	-1.416	-0.008
38	A	38	GLY	0	0.022	0.007	4.345	0.777	0.748	-0.001	-0.008	0.039	0.000
142	A	142	GLU	-1	-0.742	-0.860	1.835	-133.795	-138.994	22.582	-10.581	-6.803	-0.116
143	A	143	SER	0	-0.078	-0.045	4.810	3.428	3.446	-0.001	-0.006	-0.010	0.000
4	A	4	PRO	0	0.004	-0.005	6.499	-1.551	-1.551	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.002	0.003	8.559	1.680	1.680	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.023	-0.023	8.150	-3.028	-3.028	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.004	0.009	10.219	3.262	3.262	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.034	-0.012	8.029	-3.052	-3.052	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.037	0.015	11.460	1.816	1.816	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.021	0.016	13.554	-1.276	-1.276	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.039	0.037	15.559	1.118	1.118	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.023	-0.005	17.665	0.114	0.114	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.017	0.008	17.505	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.013	0.023	19.611	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.014	-0.012	16.360	-0.710	-0.710	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.025	0.001	18.837	0.789	0.789	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.006	0.020	16.494	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.732	-0.869	18.105	-13.923	-13.923	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.020	-0.002	21.010	0.820	0.820	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.031	-0.016	22.966	0.521	0.521	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.024	-0.015	22.080	-0.521	-0.521	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.753	0.862	22.228	14.312	14.312	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.898	-0.937	22.118	-13.569	-13.569	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.004	-0.002	18.486	0.296	0.296	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.026	-0.008	15.753	0.262	0.262	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.026	-0.008	13.580	-0.708	-0.708	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.012	-0.005	9.757	0.708	0.708	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.053	-0.040	7.701	0.208	0.208	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.015	9.854	-1.493	-1.493	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.043	-0.010	7.557	0.833	0.833	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.043	0.022	10.968	0.710	0.710	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.006	-0.012	9.941	0.454	0.454	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.003	0.005	9.130	-1.035	-1.035	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.800	0.882	7.661	22.278	22.278	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.923	0.958	10.955	15.603	15.603	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.045	-0.025	14.215	0.333	0.333	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.842	-0.888	10.895	-22.543	-22.543	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.822	0.872	13.783	16.450	16.450	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.005	-0.004	7.828	-1.665	-1.665	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.057	-0.035	12.033	1.328	1.328	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.011	0.009	9.333	-1.728	-1.728	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.016	-0.005	12.968	2.322	2.322	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.012	0.010	13.740	-1.361	-1.361	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.004	-0.015	15.285	1.347	1.347	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.813	-0.911	16.817	-15.683	-15.683	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.048	-0.043	18.393	0.523	0.523	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.022	0.016	18.941	0.037	0.037	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.004	0.001	21.680	0.621	0.621	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.021	0.009	24.279	1.005	1.005	0.000	0.000	0.000	0.000
55	A	55	HIS	1	0.912	0.932	25.591	10.099	10.099	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.023	-0.011	27.626	0.200	0.200	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.094	-0.031	22.412	-0.178	-0.178	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.010	23.098	-0.496	-0.496	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.829	0.907	23.480	10.391	10.391	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.036	0.000	23.686	-0.134	-0.134	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.028	-0.023	18.042	-0.587	-0.587	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	-0.018	19.720	0.538	0.538	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.039	-0.011	13.555	-0.248	-0.248	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.058	-0.004	17.034	0.353	0.353	0.000	0.000	0.000	0.000
65	A	65	TRP	0	0.028	-0.008	10.791	-2.187	-2.187	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.006	-0.006	14.393	0.747	0.747	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.050	0.010	14.933	-0.835	-0.835	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.069	-0.020	11.165	0.265	0.265	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.017	-0.010	17.162	0.463	0.463	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.011	0.021	16.451	0.983	0.983	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.049	0.036	20.505	0.478	0.478	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.025	0.019	23.381	-0.132	-0.132	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.050	-0.052	19.913	0.148	0.148	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.025	0.006	21.912	-0.319	-0.319	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.044	0.004	20.846	-0.351	-0.351	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.050	-0.019	18.738	-0.195	-0.195	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.771	-0.887	18.794	-14.753	-14.753	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.066	0.032	19.498	-0.618	-0.618	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.082	-0.025	20.430	0.036	0.036	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.029	0.029	23.415	0.320	0.320	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.011	-0.018	25.393	0.141	0.141	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.024	-0.004	27.159	0.454	0.454	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.017	-0.028	24.290	0.220	0.220	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.047	0.047	21.416	-0.541	-0.541	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.032	0.007	26.137	0.291	0.291	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.022	-0.009	23.812	-0.454	-0.454	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.015	0.006	18.860	0.297	0.297	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.042	0.018	22.983	0.113	0.113	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.024	-0.032	22.828	-0.264	-0.264	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.040	-0.021	23.015	0.602	0.602	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.022	0.001	23.336	0.122	0.122	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.046	-0.028	18.606	-0.474	-0.474	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.004	0.004	18.932	0.862	0.862	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.042	-0.006	16.189	-1.049	-1.049	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.006	-0.003	15.407	0.571	0.571	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.814	-0.885	15.666	-17.327	-17.327	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.045	0.028	13.043	0.740	0.740	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.010	0.008	15.443	-1.135	-1.135	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.003	0.012	13.142	0.320	0.320	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.021	-0.003	15.608	-0.542	-0.542	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.873	-0.952	18.347	-14.051	-14.051	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.013	-0.001	16.141	0.138	0.138	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.007	-0.025	13.599	-0.678	-0.678	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.034	-0.004	12.577	1.053	1.053	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.017	-0.030	10.761	-2.673	-2.673	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.001	0.018	10.740	1.902	1.902	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.024	-0.016	10.651	-2.051	-2.051	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.028	-0.030	6.764	3.050	3.050	0.000	0.000	0.000	0.000
109	A	109	HIS	1	0.856	0.921	12.481	16.430	16.430	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.015	-0.007	15.022	0.587	0.587	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.020	-0.016	17.885	-0.371	-0.371	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.049	0.030	20.999	0.650	0.650	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.023	-0.039	23.484	-0.127	-0.127	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.013	0.002	23.734	-0.385	-0.385	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.011	0.034	19.674	-0.865	-0.865	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.042	-0.052	17.052	-0.633	-0.633	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.019	0.001	17.892	-0.893	-0.893	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.725	-0.853	19.909	-13.478	-13.478	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.013	0.008	16.492	-0.068	-0.068	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.032	0.002	13.238	-1.569	-1.569	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.792	0.852	13.108	18.010	18.010	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.029	0.036	8.877	-0.853	-0.853	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.005	0.008	6.414	2.101	2.101	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.022	-0.002	6.720	-4.310	-4.310	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.032	-0.012	6.105	2.845	2.845	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.008	0.020	7.038	-2.098	-2.098	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.028	0.011	5.590	0.547	0.547	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.761	-0.892	10.733	-15.357	-15.357	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.052	-0.037	14.136	0.041	0.041	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.888	0.942	15.641	14.734	14.734	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.780	-0.861	15.666	-16.642	-16.642	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.007	-0.002	17.816	0.255	0.255	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.001	0.009	18.665	0.831	0.831	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.023	0.014	17.304	-0.096	-0.096	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.009	0.001	18.264	-0.188	-0.188	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.876	0.929	20.143	13.058	13.058	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.032	-0.014	13.866	0.509	0.509	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.793	-0.879	17.241	-14.733	-14.733	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.060	-0.026	11.606	-0.802	-0.802	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.753	-0.861	10.224	-24.159	-24.159	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.004	0.015	6.602	-1.763	-1.763	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.014	-0.023	8.291	2.344	2.344	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.013	0.016	6.224	2.397	2.397	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.015	0.001	9.075	0.143	0.143	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.002	-0.004	10.275	0.970	0.970	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.017	-0.006	12.936	0.605	0.605	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.007	-0.011	15.161	-0.555	-0.555	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.715	-0.799	17.453	-14.276	-14.276	0.000	0.000	0.000	0.000
151	A	151	TRP	0	0.020	0.001	18.344	-0.616	-0.616	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.002	-0.031	21.527	0.847	0.847	0.000	0.000	0.000	0.000
153	A	153	HIS	1	0.770	0.854	24.008	11.756	11.756	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.002	0.008	26.272	0.159	0.159	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.024	0.011	25.158	-0.326	-0.326	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.041	-0.002	24.180	0.519	0.519	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.845	0.934	26.218	11.205	11.205	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.043	-0.019	28.960	0.329	0.329	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.000	0.017	29.730	0.255	0.255	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.021	-0.013	31.048	0.195	0.195	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.877	0.927	31.528	8.905	8.905	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.022	-0.019	31.353	-0.179	-0.179	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.018	0.025	27.809	0.318	0.318	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.004	-0.002	30.812	0.036	0.036	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.031	0.016	28.529	0.104	0.104	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.028	-0.017	24.326	0.021	0.021	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.840	-0.906	25.653	-11.050	-11.050	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.029	-0.032	22.942	0.208	0.208	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.014	-0.003	20.331	-0.205	-0.205	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.061	-0.021	16.552	0.068	0.068	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.008	-0.010	15.197	-0.250	-0.250	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.048	-0.040	10.947	-0.085	-0.085	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.028	0.008	12.099	-0.988	-0.988	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.004	0.015	13.707	0.720	0.720	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.025	0.008	16.519	0.015	0.015	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.748	0.856	20.141	12.773	12.773	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.046	0.018	23.900	0.247	0.247	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.005	-0.008	26.517	0.159	0.159	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.060	-0.031	28.590	0.316	0.316	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.034	-0.017	24.825	0.236	0.236	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.035	0.012	26.272	-0.457	-0.457	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.008	-0.014	26.862	0.051	0.051	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.004	0.020	22.190	-0.253	-0.253	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.015	0.006	18.867	0.188	0.188	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.016	0.010	19.129	-0.190	-0.190	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.025	0.020	14.325	-0.417	-0.417	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.031	-0.024	15.086	1.214	1.214	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.002	0.011	13.172	-1.507	-1.507	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.012	-0.016	14.053	2.383	2.383	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.005	0.008	15.438	-0.985	-0.985	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.011	-0.016	17.402	1.241	1.241	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.010	-0.015	20.388	0.203	0.203	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.023	-0.005	23.757	0.066	0.066	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.906	0.971	17.676	15.496	15.496	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.825	0.897	19.336	13.930	13.930	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.057	0.026	13.851	-0.318	-0.318	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.781	0.857	13.140	20.163	20.163	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.001	0.003	12.403	-1.827	-1.827	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.792	0.870	8.936	25.525	25.525	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.001	0.013	11.843	-1.364	-1.364	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.017	-0.011	10.888	0.653	0.653	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.004	-0.004	14.139	-0.339	-0.339	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.010	-0.005	12.126	0.220	0.220	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.005	-0.009	15.792	0.147	0.147	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.867	-0.946	21.895	-10.617	-10.617	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.029	0.011	23.440	0.136	0.136	0.000	0.000	0.000	0.000
207	A	208	ASN	0	-0.016	0.008	23.459	-0.537	-0.537	0.000	0.000	0.000	0.000
208	A	209	TYR	0	0.029	-0.007	21.087	0.127	0.127	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.017	-0.006	24.003	0.080	0.080	0.000	0.000	0.000	0.000
210	A	211	PHE	0	0.013	-0.003	18.175	-0.123	-0.123	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.010	-0.010	22.906	0.633	0.633	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.031	0.009	19.153	-0.518	-0.518	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.694	-0.788	23.679	-10.912	-10.912	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.007	0.002	26.154	-0.257	-0.257	0.000	0.000	0.000	0.000
215	A	216	HIS	0	-0.026	-0.001	23.196	-0.194	-0.194	0.000	0.000	0.000	0.000
216	A	217	ASN	0	0.027	0.021	25.030	-0.103	-0.103	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.037	-0.021	20.732	-0.523	-0.523	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.016	-0.014	21.847	0.678	0.678	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.009	0.008	20.618	-0.772	-0.772	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.011	-0.013	17.117	0.579	0.579	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.733	-0.827	14.802	-19.612	-19.612	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.014	-0.002	19.095	-0.139	-0.139	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.750	-0.843	17.577	-14.162	-14.162	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.036	0.026	15.884	-0.040	-0.040	0.000	0.000	0.000	0.000
225	A	226	ILE	0	-0.032	-0.006	16.690	0.350	0.350	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.000	-0.007	18.426	-0.521	-0.521	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.005	-0.009	20.749	0.412	0.412	0.000	0.000	0.000	0.000
228	A	229	GLN	0	-0.017	-0.032	23.538	-0.100	-0.100	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.059	-0.033	24.305	-0.226	-0.226	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.017	0.022	24.740	0.492	0.492	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.051	-0.020	25.182	-0.456	-0.456	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.009	0.007	24.495	0.308	0.308	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.735	-0.831	26.192	-10.506	-10.506	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.076	-0.044	25.477	-0.226	-0.226	0.000	0.000	0.000	0.000
235	A	236	ILE	0	0.012	0.000	20.879	0.109	0.109	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.007	0.007	24.205	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.041	-0.018	18.039	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	239	PHE	0	0.021	-0.010	22.480	0.106	0.106	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.057	0.035	21.003	-0.730	-0.730	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.016	0.009	18.127	0.447	0.447	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.029	-0.001	18.262	-0.495	-0.495	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.751	0.834	13.753	16.576	16.576	0.000	0.000	0.000	0.000
243	A	244	TYR	0	0.029	0.022	16.317	1.123	1.123	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.016	-0.003	14.359	-1.635	-1.635	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.004	-0.012	16.075	1.123	1.123	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.023	-0.009	16.895	-0.877	-0.877	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.018	0.021	18.278	0.803	0.803	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.005	-0.016	19.494	-0.799	-0.799	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.042	0.030	20.169	0.328	0.328	0.000	0.000	0.000	0.000
250	A	251	ASN	0	-0.003	-0.016	22.221	-0.051	-0.051	0.000	0.000	0.000	0.000
251	A	252	GLN	0	0.019	0.025	25.551	0.812	0.812	0.000	0.000	0.000	0.000
252	A	253	THR	0	0.017	0.007	26.999	-0.101	-0.101	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.011	0.013	25.420	-0.324	-0.324	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.044	0.011	25.519	0.456	0.456	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.018	-0.007	23.411	-1.214	-1.214	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.002	-0.029	23.542	0.678	0.678	0.000	0.000	0.000	0.000
257	A	258	TRP	0	-0.028	-0.009	23.028	-0.875	-0.875	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.031	-0.006	17.608	0.121	0.121	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.809	0.880	21.656	11.477	11.477	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.032	0.003	20.537	-0.232	-0.232	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.053	0.031	22.692	-0.043	-0.043	0.000	0.000	0.000	0.000
262	A	263	PRO	0	0.011	0.024	25.252	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	264	ASN	0	0.009	-0.003	26.526	0.045	0.045	0.000	0.000	0.000	0.000
264	A	265	PHE	0	-0.059	-0.026	28.062	0.481	0.481	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.073	0.053	28.925	-0.438	-0.438	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.032	-0.016	29.181	0.446	0.446	0.000	0.000	0.000	0.000
267	A	268	VAL	0	0.001	0.021	28.928	-0.409	-0.409	0.000	0.000	0.000	0.000
268	A	269	GLY	0	0.000	0.000	29.905	0.281	0.281	0.000	0.000	0.000	0.000
269	A	270	PHE	0	0.022	-0.009	25.946	-0.319	-0.319	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.006	0.012	29.017	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.035	0.008	29.728	-0.170	-0.170	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.039	0.030	25.948	-0.282	-0.282	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.010	0.005	24.421	-0.620	-0.620	0.000	0.000	0.000	0.000
274	A	275	ASN	0	-0.053	-0.037	23.200	-0.299	-0.299	0.000	0.000	0.000	0.000
275	A	276	SER	0	-0.022	-0.023	22.462	0.147	0.147	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.006	0.002	17.718	-0.533	-0.533	0.000	0.000	0.000	0.000
277	A	278	ILE	0	-0.009	-0.001	18.843	0.815	0.815	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.012	0.022	18.310	-1.128	-1.128	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.893	0.937	18.980	15.712	15.712	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.034	-0.031	19.530	-0.762	-0.762	0.000	0.000	0.000	0.000
281	A	282	GLN	0	0.001	-0.014	19.897	-0.287	-0.287	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.005	-0.007	21.599	0.466	0.466	0.000	0.000	0.000	0.000
283	A	284	ALA	0	-0.023	0.011	23.862	0.609	0.609	0.000	0.000	0.000	0.000
284	A	285	PRO	0	-0.006	-0.001	24.368	-0.377	-0.377	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.003	-0.007	22.070	-0.363	-0.363	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.011	0.003	24.278	0.388	0.388	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.804	-0.885	24.603	-12.668	-12.668	0.000	0.000	0.000	0.000
288	A	289	PRO	0	-0.025	-0.009	24.281	0.382	0.382	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.016	-0.009	27.081	0.087	0.087	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.062	-0.043	27.978	0.189	0.189	0.000	0.000	0.000	0.000
291	A	292	THR	0	0.018	-0.002	30.349	-0.140	-0.140	0.000	0.000	0.000	0.000
292	A	293	GLN	0	0.007	0.011	28.945	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.013	-0.002	30.506	0.439	0.439	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.010	-0.010	31.939	-0.141	-0.141	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.054	-0.042	30.228	-0.045	-0.045	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.017	-0.034	32.015	0.271	0.271	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.072	-0.024	29.827	0.216	0.216	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.048	0.033	28.901	-0.429	-0.429	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.017	-0.019	23.694	0.156	0.156	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.008	0.012	27.742	0.107	0.107	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.775	-0.867	26.938	-11.138	-11.138	0.000	0.000	0.000	0.000
302	A	303	THR	0	0.024	0.007	29.121	-0.151	-0.151	0.000	0.000	0.000	0.000
303	A	304	ASN	0	-0.002	-0.001	30.404	0.356	0.356	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.018	0.001	24.369	-0.198	-0.198	0.000	0.000	0.000	0.000
305	A	306	HIS	1	0.840	0.912	27.623	9.866	9.866	0.000	0.000	0.000	0.000
306	A	307	PRO	0	0.030	0.019	25.689	-0.454	-0.454	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.043	-0.015	22.923	0.383	0.383	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.008	0.011	25.672	0.312	0.312	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.857	0.912	27.216	8.966	8.966	0.000	0.000	0.000	0.000
310	A	311	MET	0	0.018	0.018	24.647	-0.134	-0.134	0.000	0.000	0.000	0.000
311	A	312	PRO	0	-0.027	-0.021	29.673	0.114	0.114	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.006	0.016	32.294	-0.227	-0.227	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.002	0.006	32.433	0.216	0.216	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.064	0.044	35.330	0.058	0.058	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.018	-0.007	39.114	0.067	0.067	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.025	-0.014	40.803	-0.117	-0.117	0.000	0.000	0.000	0.000
317	A	318	THR	0	0.009	-0.001	41.827	0.193	0.193	0.000	0.000	0.000	0.000
318	A	319	PRO	0	0.003	0.002	41.733	-0.154	-0.154	0.000	0.000	0.000	0.000
319	A	320	GLY	0	0.016	0.009	41.616	0.176	0.176	0.000	0.000	0.000	0.000
320	A	321	GLY	0	-0.036	0.000	42.363	0.082	0.082	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.044	-0.035	37.637	-0.142	-0.142	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.794	-0.856	39.841	-7.460	-7.460	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.874	0.947	38.563	7.961	7.961	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.035	0.024	38.521	-0.226	-0.226	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.039	-0.023	36.293	0.129	0.129	0.000	0.000	0.000	0.000
326	A	327	ASN	0	0.029	0.032	38.515	-0.179	-0.179	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.026	-0.009	34.002	0.056	0.056	0.000	0.000	0.000	0.000
328	A	329	ALA	0	0.006	0.004	38.201	-0.036	-0.036	0.000	0.000	0.000	0.000
329	A	330	PHE	0	0.013	0.000	33.976	-0.029	-0.029	0.000	0.000	0.000	0.000
330	A	331	ASN	0	-0.004	-0.009	38.988	0.193	0.193	0.000	0.000	0.000	0.000
331	A	332	PHE	0	0.018	0.012	36.480	-0.199	-0.199	0.000	0.000	0.000	0.000
332	A	333	ASN	0	0.027	0.020	40.107	0.013	0.013	0.000	0.000	0.000	0.000
333	A	334	GLY	0	0.002	0.013	40.570	0.161	0.161	0.000	0.000	0.000	0.000
334	A	335	THR	0	-0.024	-0.028	38.228	-0.083	-0.083	0.000	0.000	0.000	0.000
335	A	336	ASN	0	-0.003	0.006	36.390	-0.213	-0.213	0.000	0.000	0.000	0.000
336	A	337	PHE	0	0.023	0.013	33.546	0.194	0.194	0.000	0.000	0.000	0.000
337	A	338	PHE	0	-0.061	-0.016	36.527	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	339	ILE	0	0.018	0.001	33.290	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	340	ASN	0	-0.025	-0.020	37.952	0.107	0.107	0.000	0.000	0.000	0.000
340	A	341	ASN	0	-0.042	-0.029	41.294	0.056	0.056	0.000	0.000	0.000	0.000
341	A	342	ALA	0	0.031	0.044	38.970	0.102	0.102	0.000	0.000	0.000	0.000
342	A	343	SER	0	0.001	-0.020	36.593	-0.164	-0.164	0.000	0.000	0.000	0.000
343	A	344	PHE	0	-0.018	-0.011	30.530	0.080	0.080	0.000	0.000	0.000	0.000
344	A	345	THR	0	0.018	0.002	33.673	-0.060	-0.060	0.000	0.000	0.000	0.000
345	A	346	PRO	0	0.005	-0.003	30.257	0.065	0.065	0.000	0.000	0.000	0.000
346	A	347	PRO	0	-0.041	0.004	31.934	0.207	0.207	0.000	0.000	0.000	0.000
347	A	348	THR	0	0.027	-0.004	33.089	-0.232	-0.232	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.052	0.033	33.591	-0.210	-0.210	0.000	0.000	0.000	0.000
349	A	350	PRO	0	0.035	0.010	29.286	0.087	0.087	0.000	0.000	0.000	0.000
350	A	351	VAL	0	0.011	0.012	31.221	0.159	0.159	0.000	0.000	0.000	0.000
351	A	352	LEU	0	-0.019	0.005	27.255	0.271	0.271	0.000	0.000	0.000	0.000
352	A	353	LEU	0	0.023	0.007	30.958	0.181	0.181	0.000	0.000	0.000	0.000
353	A	354	GLN	0	-0.019	-0.002	33.044	0.464	0.464	0.000	0.000	0.000	0.000
354	A	355	ILE	0	0.027	0.013	32.835	0.222	0.222	0.000	0.000	0.000	0.000
355	A	356	LEU	0	-0.045	-0.023	30.729	0.252	0.252	0.000	0.000	0.000	0.000
356	A	357	SER	0	-0.049	-0.029	35.266	0.183	0.183	0.000	0.000	0.000	0.000
357	A	358	GLY	0	-0.027	-0.005	38.410	0.228	0.228	0.000	0.000	0.000	0.000
358	A	359	ALA	0	-0.033	-0.003	38.654	0.198	0.198	0.000	0.000	0.000	0.000
359	A	360	GLN	0	-0.045	-0.048	38.713	-0.206	-0.206	0.000	0.000	0.000	0.000
360	A	361	THR	0	-0.020	-0.029	40.296	-0.065	-0.065	0.000	0.000	0.000	0.000
361	A	362	ALA	0	0.002	-0.022	40.482	-0.100	-0.100	0.000	0.000	0.000	0.000
362	A	363	GLN	0	-0.044	-0.013	41.559	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	364	ASP	-1	-0.798	-0.872	41.639	-7.100	-7.100	0.000	0.000	0.000	0.000
364	A	365	LEU	0	-0.071	-0.024	36.310	-0.142	-0.142	0.000	0.000	0.000	0.000
365	A	366	LEU	0	-0.031	-0.007	37.676	0.136	0.136	0.000	0.000	0.000	0.000
366	A	367	PRO	0	0.039	0.013	34.850	-0.235	-0.235	0.000	0.000	0.000	0.000
367	A	368	ALA	0	0.092	0.025	37.934	-0.046	-0.046	0.000	0.000	0.000	0.000
368	A	369	GLY	0	-0.020	-0.007	40.715	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	370	SER	0	0.002	-0.003	35.503	-0.077	-0.077	0.000	0.000	0.000	0.000
370	A	371	VAL	0	-0.015	0.004	34.874	-0.306	-0.306	0.000	0.000	0.000	0.000
371	A	372	TYR	0	0.009	-0.002	35.583	0.339	0.339	0.000	0.000	0.000	0.000
372	A	373	PRO	0	0.006	0.003	35.865	-0.212	-0.212	0.000	0.000	0.000	0.000
373	A	374	LEU	0	-0.059	-0.027	32.969	0.198	0.198	0.000	0.000	0.000	0.000
374	A	375	PRO	0	0.020	0.016	36.665	-0.063	-0.063	0.000	0.000	0.000	0.000
375	A	376	ALA	0	0.055	0.034	35.794	-0.225	-0.225	0.000	0.000	0.000	0.000
376	A	377	HIS	0	-0.021	0.010	33.660	0.142	0.142	0.000	0.000	0.000	0.000
377	A	378	SER	0	-0.028	-0.005	35.818	0.262	0.262	0.000	0.000	0.000	0.000
378	A	379	THR	0	-0.044	-0.063	35.298	-0.271	-0.271	0.000	0.000	0.000	0.000
379	A	380	ILE	0	-0.011	-0.005	33.671	0.213	0.213	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.795	-0.884	34.871	-8.103	-8.103	0.000	0.000	0.000	0.000
381	A	382	ILE	0	-0.026	-0.009	32.751	0.130	0.130	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.008	-0.014	35.221	-0.106	-0.106	0.000	0.000	0.000	0.000
383	A	384	LEU	0	-0.015	-0.013	31.665	0.026	0.026	0.000	0.000	0.000	0.000
384	A	385	PRO	0	-0.028	-0.006	35.897	-0.093	-0.093	0.000	0.000	0.000	0.000
385	A	386	ALA	0	0.013	0.024	36.771	-0.041	-0.041	0.000	0.000	0.000	0.000
386	A	387	THR	0	0.005	-0.018	38.248	0.286	0.286	0.000	0.000	0.000	0.000
387	A	388	ALA	0	0.003	-0.005	39.846	-0.161	-0.161	0.000	0.000	0.000	0.000
388	A	389	LEU	0	-0.030	-0.007	41.784	-0.017	-0.017	0.000	0.000	0.000	0.000
389	A	390	ALA	0	0.023	0.015	36.445	-0.069	-0.069	0.000	0.000	0.000	0.000
390	A	391	PRO	0	0.037	0.020	36.889	-0.191	-0.191	0.000	0.000	0.000	0.000
391	A	392	GLY	0	0.031	0.006	33.589	-0.176	-0.176	0.000	0.000	0.000	0.000
392	A	393	ALA	0	-0.002	0.035	32.141	-0.316	-0.316	0.000	0.000	0.000	0.000
393	A	394	PRO	0	-0.026	-0.018	30.456	0.081	0.081	0.000	0.000	0.000	0.000
394	A	395	HIS	0	0.016	-0.011	29.978	-0.621	-0.621	0.000	0.000	0.000	0.000
395	A	396	PRO	0	0.024	0.036	24.981	0.168	0.168	0.000	0.000	0.000	0.000
396	A	397	PHE	0	0.023	0.001	27.081	-0.053	-0.053	0.000	0.000	0.000	0.000
397	A	398	HIS	1	0.785	0.890	20.241	13.908	13.908	0.000	0.000	0.000	0.000
398	A	399	LEU	0	-0.006	0.005	24.646	0.303	0.303	0.000	0.000	0.000	0.000
399	A	400	HIS	1	0.743	0.852	21.829	12.773	12.773	0.000	0.000	0.000	0.000
400	A	401	GLY	0	0.077	0.043	22.288	0.474	0.474	0.000	0.000	0.000	0.000
401	A	402	HIS	1	0.773	0.867	23.632	10.912	10.912	0.000	0.000	0.000	0.000
402	A	403	ALA	0	0.004	0.023	21.876	-0.230	-0.230	0.000	0.000	0.000	0.000
403	A	404	PHE	0	-0.052	-0.032	23.761	0.412	0.412	0.000	0.000	0.000	0.000
404	A	405	ALA	0	0.008	0.019	26.944	-0.254	-0.254	0.000	0.000	0.000	0.000
405	A	406	VAL	0	-0.002	-0.020	27.724	0.235	0.235	0.000	0.000	0.000	0.000
406	A	407	VAL	0	-0.018	0.001	30.501	0.117	0.117	0.000	0.000	0.000	0.000
407	A	408	ARG	1	0.850	0.916	34.166	8.166	8.166	0.000	0.000	0.000	0.000
408	A	409	SER	0	0.000	-0.028	30.488	-0.057	-0.057	0.000	0.000	0.000	0.000
409	A	410	ALA	0	-0.010	0.000	32.201	0.296	0.296	0.000	0.000	0.000	0.000
410	A	411	GLY	0	-0.032	-0.018	33.829	-0.133	-0.133	0.000	0.000	0.000	0.000
411	A	412	SER	0	-0.001	0.006	36.061	0.201	0.201	0.000	0.000	0.000	0.000
412	A	413	THR	0	0.020	0.009	37.805	-0.032	-0.032	0.000	0.000	0.000	0.000
413	A	414	THR	0	-0.053	-0.020	38.596	0.078	0.078	0.000	0.000	0.000	0.000
414	A	415	TYR	0	0.042	0.019	37.889	-0.137	-0.137	0.000	0.000	0.000	0.000
415	A	416	ASN	0	-0.035	-0.023	34.130	0.328	0.328	0.000	0.000	0.000	0.000
416	A	417	TYR	0	0.078	0.014	35.641	-0.139	-0.139	0.000	0.000	0.000	0.000
417	A	418	ASN	0	-0.028	-0.003	36.700	0.058	0.058	0.000	0.000	0.000	0.000
418	A	419	ASP	-1	-0.821	-0.904	32.363	-9.153	-9.153	0.000	0.000	0.000	0.000
419	A	420	PRO	0	0.033	0.032	31.123	-0.178	-0.178	0.000	0.000	0.000	0.000
420	A	421	ILE	0	-0.015	-0.007	24.069	-0.186	-0.186	0.000	0.000	0.000	0.000
421	A	422	PHE	0	0.021	0.003	24.932	0.247	0.247	0.000	0.000	0.000	0.000
422	A	423	ARG	1	0.744	0.834	21.325	12.619	12.619	0.000	0.000	0.000	0.000
423	A	424	ASP	-1	-0.729	-0.860	18.740	-15.299	-15.299	0.000	0.000	0.000	0.000
424	A	425	VAL	0	0.004	0.006	20.577	0.237	0.237	0.000	0.000	0.000	0.000
425	A	426	VAL	0	0.036	0.031	23.382	-0.089	-0.089	0.000	0.000	0.000	0.000
426	A	427	SER	0	-0.007	0.003	26.760	0.137	0.137	0.000	0.000	0.000	0.000
427	A	428	THR	0	-0.005	-0.038	28.857	0.301	0.301	0.000	0.000	0.000	0.000
428	A	429	GLY	0	0.020	0.011	32.096	0.306	0.306	0.000	0.000	0.000	0.000
429	A	430	THR	0	-0.044	-0.053	34.077	0.025	0.025	0.000	0.000	0.000	0.000
430	A	431	PRO	0	0.025	0.002	37.326	0.092	0.092	0.000	0.000	0.000	0.000
431	A	432	ALA	0	-0.020	-0.014	40.450	0.175	0.175	0.000	0.000	0.000	0.000
432	A	433	ALA	0	-0.003	0.011	38.706	0.137	0.137	0.000	0.000	0.000	0.000
433	A	434	GLY	0	-0.002	0.011	40.817	0.065	0.065	0.000	0.000	0.000	0.000
434	A	435	ASP	-1	-0.786	-0.875	36.526	-8.606	-8.606	0.000	0.000	0.000	0.000
435	A	436	ASN	0	0.006	-0.025	38.256	-0.090	-0.090	0.000	0.000	0.000	0.000
436	A	437	VAL	0	0.007	0.033	31.571	0.051	0.051	0.000	0.000	0.000	0.000
437	A	438	THR	0	-0.034	-0.017	34.711	0.152	0.152	0.000	0.000	0.000	0.000
438	A	439	ILE	0	-0.019	-0.005	29.577	-0.152	-0.152	0.000	0.000	0.000	0.000
439	A	440	ARG	1	0.759	0.835	31.665	8.335	8.335	0.000	0.000	0.000	0.000
440	A	441	PHE	0	-0.016	-0.012	29.195	-0.387	-0.387	0.000	0.000	0.000	0.000
441	A	442	GLN	0	0.026	0.008	30.412	0.559	0.559	0.000	0.000	0.000	0.000
442	A	443	THR	0	-0.055	-0.042	30.571	-0.307	-0.307	0.000	0.000	0.000	0.000
443	A	444	ASP	-1	-0.872	-0.951	28.077	-10.411	-10.411	0.000	0.000	0.000	0.000
444	A	445	ASN	0	-0.037	-0.019	23.967	0.008	0.008	0.000	0.000	0.000	0.000
445	A	446	PRO	0	0.018	0.016	28.370	-0.055	-0.055	0.000	0.000	0.000	0.000
446	A	447	GLY	0	0.027	0.020	28.449	-0.304	-0.304	0.000	0.000	0.000	0.000
447	A	448	PRO	0	-0.032	0.006	28.654	0.228	0.228	0.000	0.000	0.000	0.000
448	A	449	TRP	0	0.021	0.011	22.918	-0.731	-0.731	0.000	0.000	0.000	0.000
449	A	450	PHE	0	0.006	0.000	25.393	0.348	0.348	0.000	0.000	0.000	0.000
450	A	451	LEU	0	-0.010	0.000	26.534	-0.362	-0.362	0.000	0.000	0.000	0.000
451	A	452	HIS	0	0.035	0.001	23.200	-0.011	-0.011	0.000	0.000	0.000	0.000
452	A	453	CYS	0	-0.031	0.028	27.123	-0.280	-0.280	0.000	0.000	0.000	0.000
453	A	454	HIS	0	-0.025	-0.023	19.779	0.115	0.115	0.000	0.000	0.000	0.000
454	A	455	ILE	0	0.025	0.013	23.528	-0.425	-0.425	0.000	0.000	0.000	0.000
455	A	456	ASP	-1	-0.822	-0.932	22.830	-12.930	-12.930	0.000	0.000	0.000	0.000
456	A	457	PHE	0	0.021	-0.005	24.990	0.363	0.363	0.000	0.000	0.000	0.000
457	A	458	HIS	1	0.820	0.900	28.195	10.702	10.702	0.000	0.000	0.000	0.000
458	A	459	LEU	0	-0.006	0.019	24.659	0.388	0.388	0.000	0.000	0.000	0.000
459	A	460	GLU	-1	-0.805	-0.875	28.061	-10.436	-10.436	0.000	0.000	0.000	0.000
460	A	461	ALA	0	-0.079	-0.037	29.634	0.364	0.364	0.000	0.000	0.000	0.000
461	A	462	GLY	0	0.083	0.048	31.775	0.333	0.333	0.000	0.000	0.000	0.000
462	A	463	PHE	0	-0.039	-0.021	31.040	0.190	0.190	0.000	0.000	0.000	0.000
463	A	464	ALA	0	-0.031	-0.036	29.742	-0.380	-0.380	0.000	0.000	0.000	0.000
464	A	465	ILE	0	-0.006	0.010	31.454	0.352	0.352	0.000	0.000	0.000	0.000
465	A	466	VAL	0	0.008	0.004	30.053	-0.389	-0.389	0.000	0.000	0.000	0.000
466	A	467	PHE	0	0.013	0.004	30.315	0.399	0.399	0.000	0.000	0.000	0.000
467	A	468	ALA	0	0.036	0.012	31.469	-0.282	-0.282	0.000	0.000	0.000	0.000
468	A	469	GLU	-1	-0.769	-0.884	30.276	-9.764	-9.764	0.000	0.000	0.000	0.000
469	A	470	ASP	0	-0.055	-0.089	32.850	-0.036	-0.036	0.000	0.000	0.000	0.000
470	A	471	VAL	0	0.032	0.008	34.868	-0.085	-0.085	0.000	0.000	0.000	0.000
471	A	472	ALA	0	-0.008	0.004	36.179	-0.061	-0.061	0.000	0.000	0.000	0.000
472	A	473	ASP	-1	-0.785	-0.847	33.879	-8.489	-8.489	0.000	0.000	0.000	0.000
473	A	474	VAL	0	-0.049	-0.003	30.671	-0.255	-0.255	0.000	0.000	0.000	0.000
474	A	475	LYS	1	0.907	0.932	31.256	8.117	8.117	0.000	0.000	0.000	0.000
475	A	476	ALA	0	-0.029	-0.007	32.825	-0.078	-0.078	0.000	0.000	0.000	0.000
476	A	477	ALA	0	-0.001	-0.003	29.296	-0.143	-0.143	0.000	0.000	0.000	0.000
477	A	478	ASN	0	-0.075	-0.040	26.510	-0.821	-0.821	0.000	0.000	0.000	0.000
478	A	479	PRO	0	-0.008	0.010	27.299	0.172	0.172	0.000	0.000	0.000	0.000
479	A	480	VAL	0	0.025	0.011	26.735	-0.461	-0.461	0.000	0.000	0.000	0.000
480	A	481	PRO	0	-0.013	0.004	23.519	0.327	0.327	0.000	0.000	0.000	0.000
481	A	482	LYS	1	0.939	0.951	26.731	10.158	10.158	0.000	0.000	0.000	0.000
482	A	483	ALA	0	0.028	0.005	24.271	0.115	0.115	0.000	0.000	0.000	0.000
483	A	484	TRP	0	0.014	-0.005	24.324	0.014	0.014	0.000	0.000	0.000	0.000
484	A	485	SER	0	-0.037	-0.020	26.167	0.260	0.260	0.000	0.000	0.000	0.000
485	A	486	ASP	-1	-0.873	-0.948	28.317	-10.137	-10.137	0.000	0.000	0.000	0.000
486	A	487	LEU	0	-0.022	-0.003	23.680	0.089	0.089	0.000	0.000	0.000	0.000
487	A	489	PRO	0	0.034	0.010	30.923	0.115	0.115	0.000	0.000	0.000	0.000
488	A	490	ILE	0	-0.032	0.003	27.605	0.173	0.173	0.000	0.000	0.000	0.000
489	A	491	TYR	0	0.001	-0.012	27.504	-0.038	-0.038	0.000	0.000	0.000	0.000
490	A	492	ASP	-1	-0.888	-0.964	30.105	-9.248	-9.248	0.000	0.000	0.000	0.000
491	A	493	GLY	0	-0.033	-0.002	33.228	0.319	0.319	0.000	0.000	0.000	0.000
492	A	494	LEU	0	-0.081	-0.029	28.339	0.077	0.077	0.000	0.000	0.000	0.000
493	A	495	SER	0	-0.002	-0.009	32.979	0.094	0.094	0.000	0.000	0.000	0.000
494	A	496	GLU	-1	-0.860	-0.938	33.189	-9.121	-9.121	0.000	0.000	0.000	0.000
495	A	497	ALA	0	-0.044	-0.029	32.214	-0.289	-0.289	0.000	0.000	0.000	0.000
496	A	498	ASN	0	-0.056	-0.042	29.944	-0.435	-0.435	0.000	0.000	0.000	0.000
497	A	499	GLN	-1	-0.682	-0.772	26.871	-11.936	-11.936	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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