FMO DATABASE

FMODB ID: 659MZ

Calculation Name: 1X9D-A-Xray549

Preferred Name: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase

Target Type: SINGLE PROTEIN

Ligand Name: alpha-d-mannopyranose | methyl 2-thio-alpha-d-mannopyranoside | 1,4-butanediol

Ligand 3-letter code: MAN | Z5L | BU1

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1X9D

Chain ID: A

ChEMBL ID: CHEMBL2308

UniProt ID: Q9UKM7

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	451
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9414960.717961
FMO2-HF: Nuclear repulsion	9234475.451799
FMO2-HF: Total energy	-180485.266161
FMO2-MP2: Total energy	-181019.413693

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:245:HIS)

Summations of interaction energy for fragment #1(A:245:HIS)

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.
-106.331	-100.39	5.191	-5.584	-5.547	-0.058

Interaction energy analysis for fragmet #1(A:245:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.916

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	247	ASN	0	0.003	-0.022	3.846	10.988	13.035	0.046	-0.533	-1.560	0.001
6	A	250	GLN	0	0.066	0.034	4.537	-4.424	-4.466	-0.001	-0.025	0.068	0.000
7	A	251	LYS	1	0.900	0.962	3.800	41.373	41.744	0.001	-0.108	-0.263	0.001
429	A	674	ASP	-1	-0.916	-0.933	3.505	-55.582	-55.163	0.002	-0.222	-0.199	-0.001
430	A	675	ASP	-1	-0.851	-0.916	2.107	-103.925	-100.779	5.143	-4.696	-3.593	-0.059
4	A	248	TYR	0	-0.038	-0.030	5.758	3.370	3.370	0.000	0.000	0.000	0.000
5	A	249	ARG	1	0.836	0.908	8.862	24.828	24.828	0.000	0.000	0.000	0.000
8	A	252	GLY	0	0.066	0.040	9.397	1.836	1.836	0.000	0.000	0.000	0.000
9	A	253	VAL	0	0.013	0.001	11.755	1.724	1.724	0.000	0.000	0.000	0.000
10	A	254	ILE	0	0.005	0.010	8.784	1.482	1.482	0.000	0.000	0.000	0.000
11	A	255	ASP	-1	-0.917	-0.956	12.558	-19.606	-19.606	0.000	0.000	0.000	0.000
12	A	256	VAL	0	-0.048	-0.019	14.402	1.468	1.468	0.000	0.000	0.000	0.000
13	A	257	PHE	0	0.062	0.021	15.703	1.157	1.157	0.000	0.000	0.000	0.000
14	A	258	LEU	0	0.015	0.004	13.419	1.303	1.303	0.000	0.000	0.000	0.000
15	A	259	HIS	0	-0.094	-0.045	17.395	0.751	0.751	0.000	0.000	0.000	0.000
16	A	260	ALA	0	0.030	0.015	20.063	0.962	0.962	0.000	0.000	0.000	0.000
17	A	261	TRP	0	0.036	0.015	19.749	0.820	0.820	0.000	0.000	0.000	0.000
18	A	262	LYS	1	0.911	0.956	20.815	13.687	13.687	0.000	0.000	0.000	0.000
19	A	263	GLY	0	0.029	0.004	22.770	0.555	0.555	0.000	0.000	0.000	0.000
20	A	264	TYR	0	-0.027	-0.021	24.779	0.306	0.306	0.000	0.000	0.000	0.000
21	A	265	ARG	1	0.820	0.847	21.928	12.903	12.903	0.000	0.000	0.000	0.000
22	A	266	LYS	1	0.776	0.906	25.858	11.326	11.326	0.000	0.000	0.000	0.000
23	A	267	PHE	0	-0.002	-0.013	28.664	0.302	0.302	0.000	0.000	0.000	0.000
24	A	268	ALA	0	0.013	0.004	29.598	0.306	0.306	0.000	0.000	0.000	0.000
25	A	269	TRP	0	0.013	0.020	24.281	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	270	GLY	0	-0.045	-0.025	29.220	0.363	0.363	0.000	0.000	0.000	0.000
27	A	271	HIS	1	0.828	0.904	30.981	9.327	9.327	0.000	0.000	0.000	0.000
28	A	272	ASP	-1	-0.676	-0.813	30.466	-9.831	-9.831	0.000	0.000	0.000	0.000
29	A	273	GLU	-1	-0.740	-0.821	29.702	-10.018	-10.018	0.000	0.000	0.000	0.000
30	A	274	LEU	0	-0.031	-0.019	26.864	0.198	0.198	0.000	0.000	0.000	0.000
31	A	275	LYS	1	0.866	0.938	30.435	8.780	8.780	0.000	0.000	0.000	0.000
32	A	276	PRO	0	0.013	0.010	28.781	0.158	0.158	0.000	0.000	0.000	0.000
33	A	277	VAL	0	-0.038	-0.023	30.788	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	278	SER	0	-0.088	-0.085	33.427	0.180	0.180	0.000	0.000	0.000	0.000
35	A	279	ARG	1	0.826	0.930	31.404	9.081	9.081	0.000	0.000	0.000	0.000
36	A	280	SER	0	0.027	0.017	33.388	0.121	0.121	0.000	0.000	0.000	0.000
37	A	281	PHE	0	0.012	-0.007	33.062	-0.369	-0.369	0.000	0.000	0.000	0.000
38	A	282	SER	0	-0.046	-0.047	34.009	0.285	0.285	0.000	0.000	0.000	0.000
39	A	283	GLU	-1	-0.827	-0.903	34.355	-9.266	-9.266	0.000	0.000	0.000	0.000
40	A	284	TRP	0	-0.077	-0.055	32.182	0.239	0.239	0.000	0.000	0.000	0.000
41	A	285	PHE	0	0.023	0.014	32.792	0.171	0.171	0.000	0.000	0.000	0.000
42	A	286	GLY	0	-0.023	-0.006	35.752	0.212	0.212	0.000	0.000	0.000	0.000
43	A	287	LEU	0	-0.060	-0.043	32.812	0.039	0.039	0.000	0.000	0.000	0.000
44	A	288	GLY	0	0.017	0.009	30.166	-0.275	-0.275	0.000	0.000	0.000	0.000
45	A	289	LEU	0	-0.010	0.006	28.241	-0.483	-0.483	0.000	0.000	0.000	0.000
46	A	290	THR	0	0.002	-0.040	24.827	-0.504	-0.504	0.000	0.000	0.000	0.000
47	A	291	LEU	0	-0.095	-0.036	24.158	-0.638	-0.638	0.000	0.000	0.000	0.000
48	A	292	ILE	0	-0.012	-0.018	23.504	-0.590	-0.590	0.000	0.000	0.000	0.000
49	A	293	ASP	-1	-0.720	-0.855	23.129	-12.876	-12.876	0.000	0.000	0.000	0.000
50	A	294	ALA	0	-0.003	0.004	19.981	-0.737	-0.737	0.000	0.000	0.000	0.000
51	A	295	LEU	0	-0.061	-0.014	18.753	-0.924	-0.924	0.000	0.000	0.000	0.000
52	A	296	ASP	-1	-0.716	-0.860	17.205	-16.872	-16.872	0.000	0.000	0.000	0.000
53	A	297	THR	0	0.003	-0.014	14.999	-1.541	-1.541	0.000	0.000	0.000	0.000
54	A	298	MET	0	-0.036	-0.017	13.956	-1.451	-1.451	0.000	0.000	0.000	0.000
55	A	299	TRP	0	-0.029	-0.011	13.774	-1.140	-1.140	0.000	0.000	0.000	0.000
56	A	300	ILE	0	0.013	0.009	10.076	-1.707	-1.707	0.000	0.000	0.000	0.000
57	A	301	LEU	0	-0.027	-0.012	9.370	-2.924	-2.924	0.000	0.000	0.000	0.000
58	A	302	GLY	0	-0.013	0.006	9.689	-1.150	-1.150	0.000	0.000	0.000	0.000
59	A	303	LEU	0	-0.014	0.009	10.623	1.088	1.088	0.000	0.000	0.000	0.000
60	A	304	ARG	1	0.867	0.919	11.683	23.719	23.719	0.000	0.000	0.000	0.000
61	A	305	LYS	1	0.871	0.938	15.636	15.951	15.951	0.000	0.000	0.000	0.000
62	A	306	GLU	-1	-0.860	-0.933	16.228	-16.274	-16.274	0.000	0.000	0.000	0.000
63	A	307	PHE	0	0.043	0.020	17.583	0.808	0.808	0.000	0.000	0.000	0.000
64	A	308	GLU	-1	-0.864	-0.917	19.498	-13.111	-13.111	0.000	0.000	0.000	0.000
65	A	309	GLU	-1	-0.841	-0.892	21.544	-11.598	-11.598	0.000	0.000	0.000	0.000
66	A	310	ALA	0	0.052	0.018	22.462	0.730	0.730	0.000	0.000	0.000	0.000
67	A	311	ARG	1	0.887	0.931	23.005	12.215	12.215	0.000	0.000	0.000	0.000
68	A	312	LYS	1	0.830	0.910	24.916	11.896	11.896	0.000	0.000	0.000	0.000
69	A	313	TRP	0	-0.019	0.004	27.273	0.392	0.392	0.000	0.000	0.000	0.000
70	A	314	VAL	0	0.067	0.023	26.241	0.451	0.451	0.000	0.000	0.000	0.000
71	A	315	SER	0	-0.061	-0.029	28.982	0.296	0.296	0.000	0.000	0.000	0.000
72	A	316	LYS	1	0.911	0.942	30.691	9.716	9.716	0.000	0.000	0.000	0.000
73	A	317	LYS	1	0.886	0.952	32.590	9.340	9.340	0.000	0.000	0.000	0.000
74	A	318	LEU	0	0.032	0.059	29.644	0.176	0.176	0.000	0.000	0.000	0.000
75	A	319	HIS	0	-0.033	-0.019	33.331	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	320	PHE	0	0.049	0.025	31.859	0.011	0.011	0.000	0.000	0.000	0.000
77	A	321	GLU	-1	-0.798	-0.886	37.999	-7.745	-7.745	0.000	0.000	0.000	0.000
78	A	322	LYS	1	0.785	0.870	38.960	8.228	8.228	0.000	0.000	0.000	0.000
79	A	323	ASP	-1	-0.864	-0.926	42.159	-6.771	-6.771	0.000	0.000	0.000	0.000
80	A	324	VAL	0	-0.015	-0.013	39.613	0.010	0.010	0.000	0.000	0.000	0.000
81	A	325	ASP	-1	-0.835	-0.888	41.943	-7.044	-7.044	0.000	0.000	0.000	0.000
82	A	326	VAL	0	-0.025	-0.015	37.021	-0.136	-0.136	0.000	0.000	0.000	0.000
83	A	327	ASN	0	0.047	0.015	36.430	-0.105	-0.105	0.000	0.000	0.000	0.000
84	A	328	LEU	0	0.027	0.020	36.245	-0.254	-0.254	0.000	0.000	0.000	0.000
85	A	329	PHE	0	0.052	0.039	31.411	-0.213	-0.213	0.000	0.000	0.000	0.000
86	A	330	GLU	-1	-0.795	-0.886	31.592	-10.229	-10.229	0.000	0.000	0.000	0.000
87	A	331	SER	0	-0.051	-0.054	31.210	-0.296	-0.296	0.000	0.000	0.000	0.000
88	A	332	THR	0	-0.056	-0.036	30.641	-0.230	-0.230	0.000	0.000	0.000	0.000
89	A	333	ILE	0	0.013	0.008	27.737	-0.368	-0.368	0.000	0.000	0.000	0.000
90	A	334	ARG	1	0.852	0.926	26.398	10.175	10.175	0.000	0.000	0.000	0.000
91	A	335	ILE	0	-0.022	-0.005	26.364	-0.390	-0.390	0.000	0.000	0.000	0.000
92	A	336	LEU	0	-0.019	-0.004	27.740	-0.243	-0.243	0.000	0.000	0.000	0.000
93	A	337	GLY	0	0.078	0.035	25.579	-0.225	-0.225	0.000	0.000	0.000	0.000
94	A	338	GLY	0	0.007	0.008	22.784	-0.546	-0.546	0.000	0.000	0.000	0.000
95	A	339	LEU	0	-0.071	-0.045	22.932	-0.473	-0.473	0.000	0.000	0.000	0.000
96	A	340	LEU	0	0.006	0.008	24.656	-0.194	-0.194	0.000	0.000	0.000	0.000
97	A	341	SER	0	0.025	-0.010	19.337	-0.124	-0.124	0.000	0.000	0.000	0.000
98	A	342	ALA	0	-0.039	-0.015	19.712	-0.734	-0.734	0.000	0.000	0.000	0.000
99	A	343	TYR	0	-0.036	-0.005	20.850	-0.235	-0.235	0.000	0.000	0.000	0.000
100	A	344	HIS	0	-0.001	-0.020	19.984	-0.615	-0.615	0.000	0.000	0.000	0.000
101	A	345	LEU	0	-0.042	-0.009	14.655	-0.678	-0.678	0.000	0.000	0.000	0.000
102	A	346	SER	0	-0.073	-0.059	16.568	-0.541	-0.541	0.000	0.000	0.000	0.000
103	A	347	GLY	0	0.034	0.028	18.983	0.106	0.106	0.000	0.000	0.000	0.000
104	A	348	ASP	-1	-0.834	-0.891	22.003	-11.210	-11.210	0.000	0.000	0.000	0.000
105	A	349	SER	0	0.058	0.014	24.319	0.286	0.286	0.000	0.000	0.000	0.000
106	A	350	LEU	0	-0.090	-0.035	27.053	0.451	0.451	0.000	0.000	0.000	0.000
107	A	351	PHE	0	0.004	-0.008	22.543	0.341	0.341	0.000	0.000	0.000	0.000
108	A	352	LEU	0	0.075	0.052	26.937	0.181	0.181	0.000	0.000	0.000	0.000
109	A	353	ARG	1	0.953	0.967	28.703	10.191	10.191	0.000	0.000	0.000	0.000
110	A	354	LYS	1	0.824	0.910	29.856	9.548	9.548	0.000	0.000	0.000	0.000
111	A	355	ALA	0	0.042	0.019	28.662	0.211	0.211	0.000	0.000	0.000	0.000
112	A	356	GLU	-1	-0.873	-0.939	30.798	-8.670	-8.670	0.000	0.000	0.000	0.000
113	A	357	ASP	-1	-0.874	-0.921	33.949	-8.037	-8.037	0.000	0.000	0.000	0.000
114	A	358	PHE	0	-0.011	-0.015	32.446	0.234	0.234	0.000	0.000	0.000	0.000
115	A	359	GLY	0	0.079	0.032	34.280	0.156	0.156	0.000	0.000	0.000	0.000
116	A	360	ASN	0	-0.041	-0.044	35.331	0.414	0.414	0.000	0.000	0.000	0.000
117	A	361	ARG	1	0.778	0.884	38.317	8.071	8.071	0.000	0.000	0.000	0.000
118	A	362	LEU	0	0.037	0.029	34.417	0.137	0.137	0.000	0.000	0.000	0.000
119	A	363	MET	0	-0.020	-0.001	38.911	0.075	0.075	0.000	0.000	0.000	0.000
120	A	364	PRO	0	-0.022	-0.011	41.268	0.136	0.136	0.000	0.000	0.000	0.000
121	A	365	ALA	0	0.053	0.037	41.149	0.179	0.179	0.000	0.000	0.000	0.000
122	A	366	PHE	0	0.059	0.027	37.952	0.153	0.153	0.000	0.000	0.000	0.000
123	A	367	ARG	1	0.788	0.903	44.100	6.937	6.937	0.000	0.000	0.000	0.000
124	A	368	THR	0	0.042	0.028	46.231	0.155	0.155	0.000	0.000	0.000	0.000
125	A	369	PRO	0	-0.014	-0.009	49.100	0.014	0.014	0.000	0.000	0.000	0.000
126	A	370	SER	0	-0.003	-0.022	48.301	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	371	LYS	1	0.799	0.885	45.900	6.274	6.274	0.000	0.000	0.000	0.000
128	A	372	ILE	0	0.044	0.040	43.039	-0.184	-0.184	0.000	0.000	0.000	0.000
129	A	373	PRO	0	0.011	0.023	40.195	0.191	0.191	0.000	0.000	0.000	0.000
130	A	374	TYR	0	-0.002	0.002	43.294	0.053	0.053	0.000	0.000	0.000	0.000
131	A	375	SER	0	0.033	-0.006	41.183	-0.098	-0.098	0.000	0.000	0.000	0.000
132	A	376	ASP	-1	-0.871	-0.909	40.374	-7.743	-7.743	0.000	0.000	0.000	0.000
133	A	377	VAL	0	-0.027	-0.025	40.127	0.219	0.219	0.000	0.000	0.000	0.000
134	A	378	ASN	0	0.000	0.000	41.504	-0.228	-0.228	0.000	0.000	0.000	0.000
135	A	379	ILE	0	-0.029	-0.005	37.905	0.028	0.028	0.000	0.000	0.000	0.000
136	A	380	GLY	0	0.011	0.026	41.368	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	381	THR	0	-0.029	-0.034	44.167	0.109	0.109	0.000	0.000	0.000	0.000
138	A	382	GLY	0	-0.007	0.009	45.079	0.137	0.137	0.000	0.000	0.000	0.000
139	A	383	VAL	0	-0.021	-0.008	46.127	0.045	0.045	0.000	0.000	0.000	0.000
140	A	384	ALA	0	0.013	0.004	45.013	-0.167	-0.167	0.000	0.000	0.000	0.000
141	A	385	HIS	1	0.751	0.856	45.605	7.083	7.083	0.000	0.000	0.000	0.000
142	A	386	PRO	0	0.025	0.036	45.633	-0.156	-0.156	0.000	0.000	0.000	0.000
143	A	387	PRO	0	0.083	0.044	44.529	0.068	0.068	0.000	0.000	0.000	0.000
144	A	388	ARG	1	0.944	0.964	47.077	6.124	6.124	0.000	0.000	0.000	0.000
145	A	389	TRP	0	-0.056	-0.029	49.954	0.163	0.163	0.000	0.000	0.000	0.000
146	A	390	THR	0	0.046	0.032	47.780	0.062	0.062	0.000	0.000	0.000	0.000
147	A	391	SER	0	0.052	0.039	49.897	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	392	ASP	-1	-0.823	-0.874	46.616	-6.549	-6.549	0.000	0.000	0.000	0.000
149	A	393	SER	0	-0.034	-0.050	42.201	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	394	THR	0	0.011	-0.038	38.913	0.164	0.164	0.000	0.000	0.000	0.000
151	A	395	VAL	0	0.002	0.007	38.924	-0.119	-0.119	0.000	0.000	0.000	0.000
152	A	396	ALA	0	0.030	0.049	34.457	-0.079	-0.079	0.000	0.000	0.000	0.000
153	A	397	GLU	-1	-0.831	-0.889	35.201	-8.476	-8.476	0.000	0.000	0.000	0.000
154	A	398	VAL	0	-0.036	-0.029	35.934	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	399	THR	0	-0.049	-0.048	35.690	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	400	SER	0	0.011	0.018	31.128	-0.288	-0.288	0.000	0.000	0.000	0.000
157	A	401	ILE	0	0.021	-0.008	31.383	-0.199	-0.199	0.000	0.000	0.000	0.000
158	A	402	GLN	0	0.004	-0.008	32.378	-0.211	-0.211	0.000	0.000	0.000	0.000
159	A	403	LEU	0	0.004	0.027	25.714	0.055	0.055	0.000	0.000	0.000	0.000
160	A	404	GLU	-1	-0.721	-0.855	27.242	-11.091	-11.091	0.000	0.000	0.000	0.000
161	A	405	PHE	0	-0.037	-0.023	29.144	0.127	0.127	0.000	0.000	0.000	0.000
162	A	406	ARG	1	0.731	0.816	30.535	9.926	9.926	0.000	0.000	0.000	0.000
163	A	407	GLU	-1	-0.715	-0.816	25.739	-11.699	-11.699	0.000	0.000	0.000	0.000
164	A	408	LEU	0	-0.008	-0.007	29.154	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	409	SER	0	-0.013	-0.026	31.191	0.173	0.173	0.000	0.000	0.000	0.000
166	A	410	ARG	1	0.785	0.882	25.472	11.582	11.582	0.000	0.000	0.000	0.000
167	A	411	LEU	0	-0.076	-0.035	26.312	-0.079	-0.079	0.000	0.000	0.000	0.000
168	A	412	THR	0	-0.039	-0.035	30.499	0.153	0.153	0.000	0.000	0.000	0.000
169	A	413	GLY	0	-0.019	0.006	33.964	0.208	0.208	0.000	0.000	0.000	0.000
170	A	414	ASP	-1	-0.848	-0.902	36.276	-7.595	-7.595	0.000	0.000	0.000	0.000
171	A	415	LYS	1	0.906	0.953	37.222	7.789	7.789	0.000	0.000	0.000	0.000
172	A	416	LYS	1	0.829	0.895	39.154	7.758	7.758	0.000	0.000	0.000	0.000
173	A	417	PHE	0	0.011	-0.011	35.381	0.090	0.090	0.000	0.000	0.000	0.000
174	A	418	GLN	0	0.000	-0.018	35.142	0.041	0.041	0.000	0.000	0.000	0.000
175	A	419	GLU	-1	-0.862	-0.924	36.567	-7.432	-7.432	0.000	0.000	0.000	0.000
176	A	420	ALA	0	-0.042	-0.011	39.768	0.134	0.134	0.000	0.000	0.000	0.000
177	A	421	VAL	0	0.007	0.009	34.690	0.106	0.106	0.000	0.000	0.000	0.000
178	A	422	GLU	-1	-0.747	-0.851	35.468	-8.764	-8.764	0.000	0.000	0.000	0.000
179	A	423	LYS	1	0.844	0.939	38.671	6.971	6.971	0.000	0.000	0.000	0.000
180	A	424	VAL	0	-0.021	-0.016	39.471	0.141	0.141	0.000	0.000	0.000	0.000
181	A	425	THR	0	0.024	0.005	36.222	0.016	0.016	0.000	0.000	0.000	0.000
182	A	426	GLN	0	0.046	0.027	39.199	-0.086	-0.086	0.000	0.000	0.000	0.000
183	A	427	HIS	0	-0.084	-0.053	42.036	0.165	0.165	0.000	0.000	0.000	0.000
184	A	428	ILE	0	0.020	0.000	40.203	0.133	0.133	0.000	0.000	0.000	0.000
185	A	429	HIS	1	0.807	0.902	40.774	7.667	7.667	0.000	0.000	0.000	0.000
186	A	430	GLY	0	0.010	0.006	42.316	0.059	0.059	0.000	0.000	0.000	0.000
187	A	431	LEU	0	-0.071	-0.014	44.678	0.191	0.191	0.000	0.000	0.000	0.000
188	A	432	SER	0	0.000	-0.003	46.704	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	433	GLY	0	-0.014	-0.022	48.628	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	434	LYS	1	0.905	0.970	41.751	7.501	7.501	0.000	0.000	0.000	0.000
191	A	435	LYS	1	0.849	0.931	44.267	6.935	6.935	0.000	0.000	0.000	0.000
192	A	436	ASP	-1	-0.820	-0.890	43.350	-7.174	-7.174	0.000	0.000	0.000	0.000
193	A	437	GLY	0	0.055	0.038	40.248	-0.196	-0.196	0.000	0.000	0.000	0.000
194	A	438	LEU	0	-0.076	-0.041	38.679	-0.154	-0.154	0.000	0.000	0.000	0.000
195	A	439	VAL	0	-0.006	-0.006	39.068	0.257	0.257	0.000	0.000	0.000	0.000
196	A	440	PRO	0	-0.034	-0.013	41.655	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	441	MET	0	0.033	0.015	40.815	-0.123	-0.123	0.000	0.000	0.000	0.000
198	A	442	PHE	0	-0.002	0.010	41.668	-0.122	-0.122	0.000	0.000	0.000	0.000
199	A	443	ILE	0	0.030	0.013	42.765	0.086	0.086	0.000	0.000	0.000	0.000
200	A	444	ASN	0	0.007	0.001	45.761	0.025	0.025	0.000	0.000	0.000	0.000
201	A	445	THR	0	0.013	-0.008	45.712	0.063	0.063	0.000	0.000	0.000	0.000
202	A	446	HIS	0	-0.078	-0.030	48.228	0.133	0.133	0.000	0.000	0.000	0.000
203	A	447	SER	0	0.023	-0.008	51.938	0.003	0.003	0.000	0.000	0.000	0.000
204	A	448	GLY	0	0.023	0.012	48.097	0.024	0.024	0.000	0.000	0.000	0.000
205	A	449	LEU	0	0.010	0.017	47.827	-0.110	-0.110	0.000	0.000	0.000	0.000
206	A	450	PHE	0	0.030	0.008	42.695	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	451	THR	0	-0.038	-0.050	47.290	0.141	0.141	0.000	0.000	0.000	0.000
208	A	452	HIS	0	-0.042	-0.030	46.772	-0.083	-0.083	0.000	0.000	0.000	0.000
209	A	453	LEU	0	0.036	0.020	47.909	-0.095	-0.095	0.000	0.000	0.000	0.000
210	A	454	GLY	0	-0.012	-0.014	48.645	0.114	0.114	0.000	0.000	0.000	0.000
211	A	455	VAL	0	-0.039	-0.007	44.626	0.019	0.019	0.000	0.000	0.000	0.000
212	A	456	PHE	0	0.005	0.003	42.305	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	457	THR	0	0.020	-0.030	38.640	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	458	LEU	0	0.030	0.006	33.096	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	459	GLY	0	0.015	0.014	33.851	-0.350	-0.350	0.000	0.000	0.000	0.000
216	A	460	ALA	0	0.043	0.008	34.830	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	461	ARG	0	-0.052	-0.003	35.603	0.492	0.492	0.000	0.000	0.000	0.000
218	A	462	ALA	0	-0.030	-0.020	36.188	0.211	0.211	0.000	0.000	0.000	0.000
219	A	463	ASP	-1	-0.826	-0.921	31.331	-9.677	-9.677	0.000	0.000	0.000	0.000
220	A	464	SER	0	0.009	-0.027	30.142	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	465	TYR	0	0.013	0.009	31.375	-0.049	-0.049	0.000	0.000	0.000	0.000
222	A	466	TYR	0	-0.004	-0.013	32.493	0.035	0.035	0.000	0.000	0.000	0.000
223	A	467	GLU	-1	-0.792	-0.861	26.031	-11.972	-11.972	0.000	0.000	0.000	0.000
224	A	468	TYR	0	-0.003	-0.029	27.096	-0.403	-0.403	0.000	0.000	0.000	0.000
225	A	469	LEU	0	-0.046	0.009	30.410	0.046	0.046	0.000	0.000	0.000	0.000
226	A	470	LEU	0	-0.001	0.008	26.390	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	471	LYS	1	0.806	0.879	23.105	12.945	12.945	0.000	0.000	0.000	0.000
228	A	472	GLN	0	0.001	-0.008	27.023	-0.061	-0.061	0.000	0.000	0.000	0.000
229	A	473	TRP	0	0.000	0.000	28.264	-0.209	-0.209	0.000	0.000	0.000	0.000
230	A	474	ILE	0	-0.040	-0.026	23.421	-0.047	-0.047	0.000	0.000	0.000	0.000
231	A	475	GLN	0	0.022	0.023	25.800	0.126	0.126	0.000	0.000	0.000	0.000
232	A	476	GLY	0	0.020	0.023	26.799	-0.080	-0.080	0.000	0.000	0.000	0.000
233	A	477	GLY	0	0.053	0.022	28.112	0.336	0.336	0.000	0.000	0.000	0.000
234	A	478	LYS	1	0.782	0.887	25.030	12.290	12.290	0.000	0.000	0.000	0.000
235	A	479	GLN	0	-0.037	-0.018	30.637	0.532	0.532	0.000	0.000	0.000	0.000
236	A	480	GLU	-1	-0.796	-0.857	32.720	-9.147	-9.147	0.000	0.000	0.000	0.000
237	A	481	THR	0	0.014	-0.003	35.392	-0.151	-0.151	0.000	0.000	0.000	0.000
238	A	482	GLN	0	-0.001	-0.015	36.995	0.127	0.127	0.000	0.000	0.000	0.000
239	A	483	LEU	0	-0.005	0.005	33.141	0.070	0.070	0.000	0.000	0.000	0.000
240	A	484	LEU	0	-0.019	-0.002	31.843	-0.139	-0.139	0.000	0.000	0.000	0.000
241	A	485	GLU	-1	-0.911	-0.970	34.522	-7.824	-7.824	0.000	0.000	0.000	0.000
242	A	486	ASP	-1	-0.776	-0.875	37.574	-7.880	-7.880	0.000	0.000	0.000	0.000
243	A	487	TYR	0	0.017	0.007	29.004	-0.056	-0.056	0.000	0.000	0.000	0.000
244	A	488	VAL	0	-0.052	-0.037	34.479	-0.101	-0.101	0.000	0.000	0.000	0.000
245	A	489	GLU	-1	-0.886	-0.952	36.079	-7.461	-7.461	0.000	0.000	0.000	0.000
246	A	490	ALA	0	0.023	0.017	36.210	0.061	0.061	0.000	0.000	0.000	0.000
247	A	491	ILE	0	-0.055	-0.023	32.146	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	492	GLU	-1	-0.870	-0.941	35.702	-8.624	-8.624	0.000	0.000	0.000	0.000
249	A	493	GLY	0	0.060	0.045	38.882	0.192	0.192	0.000	0.000	0.000	0.000
250	A	494	VAL	0	-0.037	-0.032	34.862	0.125	0.125	0.000	0.000	0.000	0.000
251	A	495	ARG	1	0.852	0.909	33.505	9.206	9.206	0.000	0.000	0.000	0.000
252	A	496	THR	0	-0.056	-0.017	38.861	0.162	0.162	0.000	0.000	0.000	0.000
253	A	497	HIS	0	-0.084	-0.062	41.881	0.209	0.209	0.000	0.000	0.000	0.000
254	A	498	LEU	0	-0.037	-0.012	38.486	0.114	0.114	0.000	0.000	0.000	0.000
255	A	499	LEU	0	0.023	0.030	35.124	-0.117	-0.117	0.000	0.000	0.000	0.000
256	A	500	ARG	1	0.813	0.903	38.476	7.785	7.785	0.000	0.000	0.000	0.000
257	A	501	HIS	0	0.005	0.007	36.613	-0.099	-0.099	0.000	0.000	0.000	0.000
258	A	502	SER	0	-0.056	-0.046	37.064	0.164	0.164	0.000	0.000	0.000	0.000
259	A	503	GLU	-1	-0.887	-0.904	39.033	-7.551	-7.551	0.000	0.000	0.000	0.000
260	A	504	PRO	0	0.008	-0.008	38.807	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	505	SER	0	-0.061	-0.081	35.146	0.103	0.103	0.000	0.000	0.000	0.000
262	A	506	LYS	1	0.807	0.890	35.845	7.610	7.610	0.000	0.000	0.000	0.000
263	A	507	LEU	0	-0.004	0.010	31.643	-0.127	-0.127	0.000	0.000	0.000	0.000
264	A	508	THR	0	-0.009	-0.027	33.253	0.286	0.286	0.000	0.000	0.000	0.000
265	A	509	PHE	0	-0.023	0.005	33.221	-0.305	-0.305	0.000	0.000	0.000	0.000
266	A	510	VAL	0	0.023	0.005	33.687	0.210	0.210	0.000	0.000	0.000	0.000
267	A	511	GLY	0	0.004	0.003	36.216	-0.065	-0.065	0.000	0.000	0.000	0.000
268	A	512	GLU	-1	-0.845	-0.889	39.236	-8.047	-8.047	0.000	0.000	0.000	0.000
269	A	513	LEU	0	-0.023	-0.018	41.703	0.167	0.167	0.000	0.000	0.000	0.000
270	A	514	ALA	0	0.042	0.022	45.087	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	515	HIS	0	-0.031	-0.029	48.148	0.134	0.134	0.000	0.000	0.000	0.000
272	A	516	GLY	0	0.005	0.004	49.586	0.160	0.160	0.000	0.000	0.000	0.000
273	A	517	ARG	1	0.866	0.941	49.887	6.145	6.145	0.000	0.000	0.000	0.000
274	A	518	PHE	0	0.028	0.018	40.849	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	519	SER	0	-0.027	-0.007	43.552	0.122	0.122	0.000	0.000	0.000	0.000
276	A	520	ALA	0	0.034	0.009	41.503	-0.141	-0.141	0.000	0.000	0.000	0.000
277	A	521	LYS	1	0.827	0.916	38.654	8.052	8.052	0.000	0.000	0.000	0.000
278	A	522	MET	0	0.034	0.015	31.364	0.030	0.030	0.000	0.000	0.000	0.000
279	A	523	ASP	-1	-0.785	-0.891	34.063	-8.804	-8.804	0.000	0.000	0.000	0.000
280	A	524	HIS	0	-0.016	-0.012	25.586	-0.412	-0.412	0.000	0.000	0.000	0.000
281	A	525	LEU	0	0.013	0.013	29.023	-0.321	-0.321	0.000	0.000	0.000	0.000
282	A	526	VAL	0	0.014	0.010	29.503	-0.220	-0.220	0.000	0.000	0.000	0.000
283	A	527	CYS	0	-0.015	-0.015	26.337	0.232	0.232	0.000	0.000	0.000	0.000
284	A	528	PHE	0	0.081	0.057	25.508	-0.489	-0.489	0.000	0.000	0.000	0.000
285	A	529	LEU	0	-0.017	0.017	25.933	-0.307	-0.307	0.000	0.000	0.000	0.000
286	A	530	PRO	0	-0.008	-0.013	24.901	-0.124	-0.124	0.000	0.000	0.000	0.000
287	A	531	GLY	0	0.059	0.013	22.422	-0.289	-0.289	0.000	0.000	0.000	0.000
288	A	532	THR	0	-0.006	-0.004	23.070	-0.260	-0.260	0.000	0.000	0.000	0.000
289	A	533	LEU	0	-0.071	-0.030	25.467	0.136	0.136	0.000	0.000	0.000	0.000
290	A	534	ALA	0	-0.003	-0.003	21.821	0.063	0.063	0.000	0.000	0.000	0.000
291	A	535	LEU	0	-0.004	0.003	20.366	-0.235	-0.235	0.000	0.000	0.000	0.000
292	A	536	GLY	0	0.056	0.018	22.650	0.057	0.057	0.000	0.000	0.000	0.000
293	A	537	VAL	0	-0.056	-0.035	25.129	0.179	0.179	0.000	0.000	0.000	0.000
294	A	538	TYR	0	-0.090	-0.065	18.485	-0.070	-0.070	0.000	0.000	0.000	0.000
295	A	539	HIS	0	0.013	0.009	21.234	0.560	0.560	0.000	0.000	0.000	0.000
296	A	540	GLY	0	0.022	0.021	25.090	0.385	0.385	0.000	0.000	0.000	0.000
297	A	541	LEU	0	-0.060	-0.020	28.047	0.497	0.497	0.000	0.000	0.000	0.000
298	A	542	PRO	0	0.028	0.005	29.445	-0.219	-0.219	0.000	0.000	0.000	0.000
299	A	543	ALA	0	0.080	0.036	29.514	-0.150	-0.150	0.000	0.000	0.000	0.000
300	A	544	SER	0	0.036	0.026	30.465	-0.243	-0.243	0.000	0.000	0.000	0.000
301	A	545	HIS	1	0.882	0.939	29.452	9.933	9.933	0.000	0.000	0.000	0.000
302	A	546	MET	0	0.058	0.038	22.984	-0.298	-0.298	0.000	0.000	0.000	0.000
303	A	547	GLU	-1	-0.908	-0.955	27.377	-10.769	-10.769	0.000	0.000	0.000	0.000
304	A	548	LEU	0	0.000	0.001	29.594	-0.091	-0.091	0.000	0.000	0.000	0.000
305	A	549	ALA	0	0.017	0.011	25.176	-0.054	-0.054	0.000	0.000	0.000	0.000
306	A	550	GLN	0	0.044	0.010	23.701	-0.838	-0.838	0.000	0.000	0.000	0.000
307	A	551	GLU	-1	-0.894	-0.910	26.260	-9.686	-9.686	0.000	0.000	0.000	0.000
308	A	552	LEU	0	0.015	-0.004	28.694	0.030	0.030	0.000	0.000	0.000	0.000
309	A	553	MET	0	-0.037	0.012	22.275	-0.297	-0.297	0.000	0.000	0.000	0.000
310	A	554	GLU	-1	-0.864	-0.921	25.475	-11.929	-11.929	0.000	0.000	0.000	0.000
311	A	555	THR	0	-0.007	-0.032	27.196	0.008	0.008	0.000	0.000	0.000	0.000
312	A	557	TYR	0	-0.029	-0.020	23.432	-0.090	-0.090	0.000	0.000	0.000	0.000
313	A	558	GLN	0	-0.007	-0.018	25.726	0.323	0.323	0.000	0.000	0.000	0.000
314	A	559	MET	0	-0.013	-0.007	29.269	0.174	0.174	0.000	0.000	0.000	0.000
315	A	560	ASN	0	-0.042	-0.015	25.942	0.063	0.063	0.000	0.000	0.000	0.000
316	A	561	ARG	1	0.858	0.924	26.278	11.112	11.112	0.000	0.000	0.000	0.000
317	A	562	GLN	0	-0.070	-0.063	28.182	0.436	0.436	0.000	0.000	0.000	0.000
318	A	563	MET	0	-0.023	0.013	30.982	0.491	0.491	0.000	0.000	0.000	0.000
319	A	564	GLU	-1	-0.843	-0.918	31.250	-9.322	-9.322	0.000	0.000	0.000	0.000
320	A	565	THR	0	-0.070	-0.053	29.677	-0.277	-0.277	0.000	0.000	0.000	0.000
321	A	566	GLY	0	-0.017	-0.020	27.149	-0.479	-0.479	0.000	0.000	0.000	0.000
322	A	567	LEU	0	-0.067	-0.035	24.647	-0.574	-0.574	0.000	0.000	0.000	0.000
323	A	568	SER	0	0.047	0.015	27.747	0.444	0.444	0.000	0.000	0.000	0.000
324	A	569	PRO	0	-0.047	0.000	29.791	-0.115	-0.115	0.000	0.000	0.000	0.000
325	A	570	GLU	-1	-0.770	-0.852	31.947	-10.052	-10.052	0.000	0.000	0.000	0.000
326	A	571	ILE	0	-0.058	-0.020	33.461	-0.033	-0.033	0.000	0.000	0.000	0.000
327	A	572	VAL	0	0.012	0.011	33.588	0.035	0.035	0.000	0.000	0.000	0.000
328	A	573	HIS	0	-0.049	-0.034	36.637	0.347	0.347	0.000	0.000	0.000	0.000
329	A	574	PHE	0	0.059	0.030	33.584	-0.163	-0.163	0.000	0.000	0.000	0.000
330	A	575	ASN	0	-0.025	-0.009	39.808	0.382	0.382	0.000	0.000	0.000	0.000
331	A	576	LEU	0	0.033	0.005	41.919	-0.118	-0.118	0.000	0.000	0.000	0.000
332	A	577	TYR	0	0.001	-0.004	44.305	0.085	0.085	0.000	0.000	0.000	0.000
333	A	578	PRO	0	0.022	0.013	45.103	-0.059	-0.059	0.000	0.000	0.000	0.000
334	A	579	GLN	0	-0.021	-0.009	45.153	0.264	0.264	0.000	0.000	0.000	0.000
335	A	580	PRO	0	-0.022	-0.023	45.606	-0.136	-0.136	0.000	0.000	0.000	0.000
336	A	581	GLY	0	-0.026	-0.009	44.719	0.043	0.043	0.000	0.000	0.000	0.000
337	A	582	ARG	0	-0.048	-0.025	42.855	-0.165	-0.165	0.000	0.000	0.000	0.000
338	A	583	ARG	1	0.895	0.967	33.055	9.292	9.292	0.000	0.000	0.000	0.000
339	A	584	ASP	-1	-0.769	-0.826	35.571	-8.764	-8.764	0.000	0.000	0.000	0.000
340	A	585	VAL	0	-0.029	-0.011	32.819	0.079	0.079	0.000	0.000	0.000	0.000
341	A	586	GLU	-1	-0.810	-0.879	36.263	-7.755	-7.755	0.000	0.000	0.000	0.000
342	A	587	VAL	0	0.016	-0.014	36.235	-0.138	-0.138	0.000	0.000	0.000	0.000
343	A	588	LYS	1	0.921	0.983	39.384	7.512	7.512	0.000	0.000	0.000	0.000
344	A	589	PRO	0	-0.010	-0.031	40.941	-0.159	-0.159	0.000	0.000	0.000	0.000
345	A	590	ALA	0	-0.009	-0.006	41.536	-0.087	-0.087	0.000	0.000	0.000	0.000
346	A	591	ASP	-1	-0.849	-0.934	38.097	-8.053	-8.053	0.000	0.000	0.000	0.000
347	A	592	ARG	1	0.850	0.929	36.513	7.747	7.747	0.000	0.000	0.000	0.000
348	A	593	HIS	0	0.074	0.051	34.414	-0.107	-0.107	0.000	0.000	0.000	0.000
349	A	594	ASN	0	0.012	-0.005	27.358	-0.313	-0.313	0.000	0.000	0.000	0.000
350	A	595	LEU	0	-0.014	-0.025	29.929	0.056	0.056	0.000	0.000	0.000	0.000
351	A	596	LEU	0	-0.029	-0.022	24.734	-0.196	-0.196	0.000	0.000	0.000	0.000
352	A	597	ARG	1	0.830	0.898	24.333	9.894	9.894	0.000	0.000	0.000	0.000
353	A	598	PRO	0	0.035	0.029	21.591	-0.332	-0.332	0.000	0.000	0.000	0.000
354	A	599	GLU	-1	-0.728	-0.874	21.995	-12.344	-12.344	0.000	0.000	0.000	0.000
355	A	600	THR	0	-0.016	-0.025	22.615	-0.138	-0.138	0.000	0.000	0.000	0.000
356	A	601	VAL	0	-0.031	-0.037	18.100	-0.467	-0.467	0.000	0.000	0.000	0.000
357	A	602	GLU	-1	-0.869	-0.934	18.182	-14.735	-14.735	0.000	0.000	0.000	0.000
358	A	603	SER	0	-0.016	-0.026	19.221	-0.582	-0.582	0.000	0.000	0.000	0.000
359	A	604	LEU	0	-0.006	-0.005	17.825	-0.244	-0.244	0.000	0.000	0.000	0.000
360	A	605	PHE	0	-0.039	-0.009	12.815	-1.002	-1.002	0.000	0.000	0.000	0.000
361	A	606	TYR	0	0.005	0.009	15.886	-0.887	-0.887	0.000	0.000	0.000	0.000
362	A	607	LEU	0	0.029	0.003	18.392	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	608	TYR	0	-0.047	-0.006	9.797	0.529	0.529	0.000	0.000	0.000	0.000
364	A	609	ARG	1	0.820	0.889	9.822	25.413	25.413	0.000	0.000	0.000	0.000
365	A	610	VAL	0	-0.030	0.002	15.277	-0.046	-0.046	0.000	0.000	0.000	0.000
366	A	611	THR	0	-0.038	-0.039	18.174	0.470	0.470	0.000	0.000	0.000	0.000
367	A	612	GLY	0	-0.009	0.009	14.848	0.240	0.240	0.000	0.000	0.000	0.000
368	A	613	ASP	-1	-0.846	-0.917	15.450	-16.320	-16.320	0.000	0.000	0.000	0.000
369	A	614	ARG	1	0.931	0.939	8.727	28.874	28.874	0.000	0.000	0.000	0.000
370	A	615	LYS	1	0.897	0.966	15.532	13.462	13.462	0.000	0.000	0.000	0.000
371	A	616	TYR	0	0.019	-0.005	17.178	0.435	0.435	0.000	0.000	0.000	0.000
372	A	617	GLN	0	0.011	0.000	9.492	0.312	0.312	0.000	0.000	0.000	0.000
373	A	618	ASP	-1	-0.838	-0.905	14.847	-19.376	-19.376	0.000	0.000	0.000	0.000
374	A	619	TRP	0	0.007	-0.008	17.283	0.294	0.294	0.000	0.000	0.000	0.000
375	A	620	GLY	0	0.059	0.032	16.955	0.548	0.548	0.000	0.000	0.000	0.000
376	A	621	TRP	0	-0.022	-0.018	13.925	-0.310	-0.310	0.000	0.000	0.000	0.000
377	A	622	GLU	0	0.005	0.014	16.943	0.483	0.483	0.000	0.000	0.000	0.000
378	A	623	ILE	0	0.054	0.047	20.390	0.617	0.617	0.000	0.000	0.000	0.000
379	A	624	LEU	0	0.026	0.019	15.344	0.453	0.453	0.000	0.000	0.000	0.000
380	A	625	GLN	0	-0.007	-0.016	18.526	0.256	0.256	0.000	0.000	0.000	0.000
381	A	626	SER	0	-0.032	-0.019	20.847	0.786	0.786	0.000	0.000	0.000	0.000
382	A	627	PHE	0	0.039	0.020	21.157	0.452	0.452	0.000	0.000	0.000	0.000
383	A	628	SER	0	-0.078	-0.038	20.226	0.410	0.410	0.000	0.000	0.000	0.000
384	A	629	ARG	1	0.799	0.924	22.548	12.932	12.932	0.000	0.000	0.000	0.000
385	A	630	PHE	0	0.011	0.015	25.550	0.393	0.393	0.000	0.000	0.000	0.000
386	A	631	THR	0	0.010	0.000	25.541	0.210	0.210	0.000	0.000	0.000	0.000
387	A	632	ARG	1	0.923	0.979	21.630	13.128	13.128	0.000	0.000	0.000	0.000
388	A	633	VAL	0	0.036	0.014	25.600	0.424	0.424	0.000	0.000	0.000	0.000
389	A	634	PRO	0	0.004	0.004	26.325	-0.342	-0.342	0.000	0.000	0.000	0.000
390	A	635	SER	0	0.013	0.009	26.130	-0.174	-0.174	0.000	0.000	0.000	0.000
391	A	636	GLY	0	-0.053	-0.025	24.229	-0.056	-0.056	0.000	0.000	0.000	0.000
392	A	637	GLY	0	0.011	-0.006	24.036	0.490	0.490	0.000	0.000	0.000	0.000
393	A	638	TYR	0	-0.007	-0.015	20.558	-0.188	-0.188	0.000	0.000	0.000	0.000
394	A	639	SER	0	-0.025	-0.039	26.192	0.279	0.279	0.000	0.000	0.000	0.000
395	A	640	SER	0	0.030	0.028	29.390	-0.176	-0.176	0.000	0.000	0.000	0.000
396	A	641	ILE	0	-0.040	-0.001	30.459	0.261	0.261	0.000	0.000	0.000	0.000
397	A	642	ASN	0	-0.001	-0.016	32.951	0.122	0.122	0.000	0.000	0.000	0.000
398	A	643	ASN	0	0.007	0.002	35.557	0.104	0.104	0.000	0.000	0.000	0.000
399	A	644	VAL	0	0.008	0.010	31.287	-0.087	-0.087	0.000	0.000	0.000	0.000
400	A	645	GLN	0	0.052	0.017	33.327	0.007	0.007	0.000	0.000	0.000	0.000
401	A	646	ASP	-1	-0.862	-0.925	35.734	-8.240	-8.240	0.000	0.000	0.000	0.000
402	A	647	PRO	0	-0.021	-0.008	32.917	-0.168	-0.168	0.000	0.000	0.000	0.000
403	A	648	GLN	0	-0.056	-0.032	33.476	-0.143	-0.143	0.000	0.000	0.000	0.000
404	A	649	LYS	1	0.806	0.898	35.947	7.780	7.780	0.000	0.000	0.000	0.000
405	A	650	PRO	0	0.069	0.035	32.512	0.147	0.147	0.000	0.000	0.000	0.000
406	A	651	GLU	-1	-0.803	-0.909	35.248	-8.293	-8.293	0.000	0.000	0.000	0.000
407	A	652	PRO	0	-0.006	0.003	32.489	-0.020	-0.020	0.000	0.000	0.000	0.000
408	A	653	ARG	1	0.858	0.914	34.034	9.018	9.018	0.000	0.000	0.000	0.000
409	A	654	ASP	-1	-0.772	-0.857	33.764	-8.969	-8.969	0.000	0.000	0.000	0.000
410	A	655	LYS	1	0.824	0.907	31.639	9.817	9.817	0.000	0.000	0.000	0.000
411	A	656	MET	0	-0.021	0.012	24.739	-0.324	-0.324	0.000	0.000	0.000	0.000
412	A	657	GLU	-1	-0.790	-0.872	27.522	-9.917	-9.917	0.000	0.000	0.000	0.000
413	A	658	SER	0	-0.021	-0.009	25.753	-0.329	-0.329	0.000	0.000	0.000	0.000
414	A	659	PHE	0	0.108	0.057	23.428	-0.628	-0.628	0.000	0.000	0.000	0.000
415	A	660	PHE	0	-0.031	-0.008	21.384	-0.748	-0.748	0.000	0.000	0.000	0.000
416	A	661	LEU	0	-0.040	-0.039	19.648	-0.845	-0.845	0.000	0.000	0.000	0.000
417	A	662	GLY	0	0.053	0.041	18.908	-0.883	-0.883	0.000	0.000	0.000	0.000
418	A	663	GLU	-1	-0.815	-0.917	19.159	-14.165	-14.165	0.000	0.000	0.000	0.000
419	A	664	THR	0	-0.045	-0.024	18.077	-1.050	-1.050	0.000	0.000	0.000	0.000
420	A	665	LEU	0	-0.027	-0.022	15.919	-0.932	-0.932	0.000	0.000	0.000	0.000
421	A	666	LYS	1	0.801	0.894	14.085	15.018	15.018	0.000	0.000	0.000	0.000
422	A	667	TYR	0	0.060	0.018	13.365	-2.123	-2.123	0.000	0.000	0.000	0.000
423	A	668	LEU	0	-0.007	0.002	14.045	-1.087	-1.087	0.000	0.000	0.000	0.000
424	A	669	PHE	0	-0.005	-0.014	6.915	-2.272	-2.272	0.000	0.000	0.000	0.000
425	A	670	LEU	0	-0.025	-0.015	9.069	-3.862	-3.862	0.000	0.000	0.000	0.000
426	A	671	LEU	0	-0.042	0.002	10.437	-1.183	-1.183	0.000	0.000	0.000	0.000
427	A	672	PHE	0	-0.023	-0.026	8.911	-0.063	-0.063	0.000	0.000	0.000	0.000
428	A	673	SER	0	-0.010	-0.023	4.814	-2.272	-2.272	0.000	0.000	0.000	0.000
431	A	676	PRO	0	0.012	0.008	5.668	2.594	2.594	0.000	0.000	0.000	0.000
432	A	677	ASN	0	-0.019	-0.018	8.513	0.842	0.842	0.000	0.000	0.000	0.000
433	A	678	LEU	0	-0.022	0.003	6.492	2.508	2.508	0.000	0.000	0.000	0.000
434	A	679	LEU	0	0.001	0.011	8.964	0.966	0.966	0.000	0.000	0.000	0.000
435	A	680	SER	0	0.026	0.019	12.766	-0.144	-0.144	0.000	0.000	0.000	0.000
436	A	681	LEU	0	0.050	0.014	14.437	0.698	0.698	0.000	0.000	0.000	0.000
437	A	682	ASP	-1	-0.819	-0.881	17.502	-16.101	-16.101	0.000	0.000	0.000	0.000
438	A	683	ALA	0	-0.038	-0.014	17.022	0.615	0.615	0.000	0.000	0.000	0.000
439	A	684	TYR	0	-0.025	-0.016	15.387	0.402	0.402	0.000	0.000	0.000	0.000
440	A	685	VAL	0	0.025	0.019	18.886	-0.257	-0.257	0.000	0.000	0.000	0.000
441	A	686	PHE	0	-0.035	-0.021	14.603	-0.241	-0.241	0.000	0.000	0.000	0.000
442	A	687	ASN	0	-0.036	-0.036	20.722	-0.041	-0.041	0.000	0.000	0.000	0.000
443	A	688	THR	0	-0.022	-0.044	23.157	-0.430	-0.430	0.000	0.000	0.000	0.000
444	A	689	GLU	-1	-0.822	-0.915	24.019	-11.597	-11.597	0.000	0.000	0.000	0.000
445	A	690	ALA	0	-0.049	-0.014	18.738	-0.488	-0.488	0.000	0.000	0.000	0.000
446	A	691	HIS	1	0.773	0.873	18.898	12.915	12.915	0.000	0.000	0.000	0.000
447	A	692	PRO	0	-0.049	0.000	16.126	0.443	0.443	0.000	0.000	0.000	0.000
448	A	693	LEU	0	-0.005	0.002	19.081	0.127	0.127	0.000	0.000	0.000	0.000
449	A	694	PRO	0	-0.033	-0.011	21.014	-0.425	-0.425	0.000	0.000	0.000	0.000
450	A	695	ILE	0	-0.052	-0.024	21.080	0.554	0.554	0.000	0.000	0.000	0.000
451	A	696	TRP	-1	-0.980	-0.992	23.722	-11.411	-11.411	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:245:HIS)