FMO DATABASE

FMODB ID: 7NZVK

Calculation Name: 4X49-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (3r,4r,5s)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid | glycerol | calcium ion | acetyl group

Ligand 3-letter code: G39 | GOL | CA | ACE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4X49

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-04

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	489
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9692602.534574
FMO2-HF: Nuclear repulsion	9502999.712411
FMO2-HF: Total energy	-189602.822163
FMO2-MP2: Total energy	-190157.387459

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:235:GLY)

Summations of interaction energy for fragment #1(A:235: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.
-208.105	-204.895	6.287	-5.524	-3.972	-0.053

Interaction energy analysis for fragmet #1(A:235:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / 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	237	MET	0	0.025	0.002	3.772	-2.067	-1.298	0.003	-0.332	-0.440	0.000
5	A	239	ASP	-1	-0.816	-0.877	2.203	-75.764	-73.397	6.285	-5.183	-3.468	-0.053
6	A	240	ILE	0	-0.042	-0.011	4.302	0.051	0.125	-0.001	-0.009	-0.064	0.000
4	A	238	ALA	0	0.048	0.012	6.545	1.399	1.399	0.000	0.000	0.000	0.000
7	A	241	GLY	0	0.045	0.026	6.412	3.200	3.200	0.000	0.000	0.000	0.000
8	A	242	SER	0	-0.060	-0.033	5.159	1.787	1.787	0.000	0.000	0.000	0.000
9	A	243	ASN	0	-0.046	-0.039	7.654	1.263	1.263	0.000	0.000	0.000	0.000
10	A	244	ILE	0	0.019	0.037	10.423	0.102	0.102	0.000	0.000	0.000	0.000
11	A	245	PHE	0	-0.003	0.004	14.076	0.784	0.784	0.000	0.000	0.000	0.000
12	A	246	TYR	0	-0.054	-0.028	12.110	-1.581	-1.581	0.000	0.000	0.000	0.000
13	A	247	ALA	0	-0.045	-0.032	13.295	1.449	1.449	0.000	0.000	0.000	0.000
14	A	248	GLY	0	-0.029	-0.013	14.420	-0.923	-0.923	0.000	0.000	0.000	0.000
15	A	249	ASP	-1	-0.729	-0.826	16.312	-16.871	-16.871	0.000	0.000	0.000	0.000
16	A	250	ALA	0	0.010	-0.006	18.009	0.713	0.713	0.000	0.000	0.000	0.000
17	A	251	THR	0	-0.045	-0.046	19.970	0.833	0.833	0.000	0.000	0.000	0.000
18	A	252	LYS	1	0.931	0.970	21.303	12.767	12.767	0.000	0.000	0.000	0.000
19	A	253	SER	0	0.030	0.024	19.960	0.573	0.573	0.000	0.000	0.000	0.000
20	A	254	ASN	0	-0.018	-0.029	17.286	-0.994	-0.994	0.000	0.000	0.000	0.000
21	A	255	TYR	0	-0.055	-0.026	16.321	-1.034	-1.034	0.000	0.000	0.000	0.000
22	A	256	PHE	0	0.040	0.028	15.717	0.545	0.545	0.000	0.000	0.000	0.000
23	A	257	ARG	1	0.802	0.888	17.640	13.544	13.544	0.000	0.000	0.000	0.000
24	A	258	ILE	0	-0.016	0.003	19.750	0.070	0.070	0.000	0.000	0.000	0.000
25	A	259	PRO	0	-0.018	0.014	17.483	0.151	0.151	0.000	0.000	0.000	0.000
26	A	260	SER	0	-0.013	-0.022	19.600	0.519	0.519	0.000	0.000	0.000	0.000
27	A	261	LEU	0	-0.040	-0.047	17.344	-0.626	-0.626	0.000	0.000	0.000	0.000
28	A	262	LEU	0	0.009	0.003	21.022	0.309	0.309	0.000	0.000	0.000	0.000
29	A	263	ALA	0	0.003	0.010	23.357	-0.190	-0.190	0.000	0.000	0.000	0.000
30	A	264	LEU	0	-0.013	-0.008	24.625	0.368	0.368	0.000	0.000	0.000	0.000
31	A	265	ASP	-1	-0.864	-0.930	27.935	-9.406	-9.406	0.000	0.000	0.000	0.000
32	A	266	SER	0	-0.068	-0.055	29.114	0.047	0.047	0.000	0.000	0.000	0.000
33	A	267	GLY	0	-0.029	-0.012	26.486	0.019	0.019	0.000	0.000	0.000	0.000
34	A	268	THR	0	-0.078	-0.062	24.603	-0.705	-0.705	0.000	0.000	0.000	0.000
35	A	269	VAL	0	-0.047	-0.014	19.981	0.076	0.076	0.000	0.000	0.000	0.000
36	A	270	ILE	0	0.006	0.002	22.073	-0.228	-0.228	0.000	0.000	0.000	0.000
37	A	271	ALA	0	0.018	0.001	18.901	-0.271	-0.271	0.000	0.000	0.000	0.000
38	A	272	ALA	0	-0.004	-0.009	20.849	0.425	0.425	0.000	0.000	0.000	0.000
39	A	273	ALA	0	0.004	0.009	19.048	-0.587	-0.587	0.000	0.000	0.000	0.000
40	A	274	ASP	-1	-0.748	-0.865	21.150	-11.985	-11.985	0.000	0.000	0.000	0.000
41	A	275	ALA	0	0.005	-0.009	21.082	-0.867	-0.867	0.000	0.000	0.000	0.000
42	A	276	ARG	1	0.708	0.836	21.304	13.566	13.566	0.000	0.000	0.000	0.000
43	A	277	TYR	0	0.007	-0.019	21.811	-0.388	-0.388	0.000	0.000	0.000	0.000
44	A	278	GLY	0	-0.001	-0.003	23.655	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	279	GLY	0	-0.049	-0.027	21.573	0.198	0.198	0.000	0.000	0.000	0.000
46	A	280	THR	0	-0.018	-0.037	18.370	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	281	HIS	0	-0.045	-0.017	21.476	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	282	ASP	-1	-0.797	-0.881	25.221	-12.236	-12.236	0.000	0.000	0.000	0.000
49	A	283	ALA	0	-0.002	0.017	27.450	0.134	0.134	0.000	0.000	0.000	0.000
50	A	284	LYS	1	0.841	0.934	30.610	8.897	8.897	0.000	0.000	0.000	0.000
51	A	285	SER	0	0.030	-0.006	26.683	-0.191	-0.191	0.000	0.000	0.000	0.000
52	A	286	LYS	1	0.864	0.960	27.782	10.794	10.794	0.000	0.000	0.000	0.000
53	A	287	ILE	0	-0.027	-0.020	25.104	-0.589	-0.589	0.000	0.000	0.000	0.000
54	A	288	ASN	0	0.022	0.007	25.988	0.889	0.889	0.000	0.000	0.000	0.000
55	A	289	THR	0	0.041	0.024	25.276	-0.379	-0.379	0.000	0.000	0.000	0.000
56	A	290	ALA	0	-0.031	-0.021	21.515	0.275	0.275	0.000	0.000	0.000	0.000
57	A	291	PHE	0	0.026	0.008	22.998	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	292	ALA	0	0.009	0.002	19.247	-0.227	-0.227	0.000	0.000	0.000	0.000
59	A	293	LYS	1	0.846	0.905	21.175	11.660	11.660	0.000	0.000	0.000	0.000
60	A	294	SER	0	-0.005	0.005	18.570	-0.418	-0.418	0.000	0.000	0.000	0.000
61	A	295	THR	0	0.056	0.014	20.568	0.380	0.380	0.000	0.000	0.000	0.000
62	A	296	ASP	-1	-0.827	-0.904	18.551	-16.101	-16.101	0.000	0.000	0.000	0.000
63	A	297	GLY	0	0.038	0.012	20.442	-0.309	-0.309	0.000	0.000	0.000	0.000
64	A	298	GLY	0	0.047	0.035	17.963	-0.208	-0.208	0.000	0.000	0.000	0.000
65	A	299	LYS	1	0.826	0.934	14.947	14.517	14.517	0.000	0.000	0.000	0.000
66	A	300	THR	0	-0.039	-0.034	14.008	-2.052	-2.052	0.000	0.000	0.000	0.000
67	A	301	TRP	0	-0.022	-0.010	14.189	1.284	1.284	0.000	0.000	0.000	0.000
68	A	302	GLY	0	-0.005	0.005	17.144	-0.338	-0.338	0.000	0.000	0.000	0.000
69	A	303	GLN	0	-0.040	-0.036	18.812	-0.658	-0.658	0.000	0.000	0.000	0.000
70	A	304	PRO	0	-0.010	0.012	18.409	0.613	0.613	0.000	0.000	0.000	0.000
71	A	305	THR	0	0.014	0.002	21.179	0.297	0.297	0.000	0.000	0.000	0.000
72	A	306	LEU	0	-0.020	-0.023	24.324	-0.343	-0.343	0.000	0.000	0.000	0.000
73	A	307	PRO	0	0.017	0.025	26.551	0.412	0.412	0.000	0.000	0.000	0.000
74	A	308	LEU	0	0.000	0.012	29.039	0.483	0.483	0.000	0.000	0.000	0.000
75	A	309	LYS	1	0.846	0.899	29.239	9.618	9.618	0.000	0.000	0.000	0.000
76	A	310	PHE	0	0.046	0.032	30.952	0.333	0.333	0.000	0.000	0.000	0.000
77	A	311	ASP	-1	-0.826	-0.895	32.036	-10.029	-10.029	0.000	0.000	0.000	0.000
78	A	312	ASP	-1	-0.759	-0.870	34.304	-9.029	-9.029	0.000	0.000	0.000	0.000
79	A	313	TYR	0	-0.071	-0.058	31.835	0.176	0.176	0.000	0.000	0.000	0.000
80	A	314	VAL	0	0.015	0.017	29.274	-0.215	-0.215	0.000	0.000	0.000	0.000
81	A	315	ALA	0	0.005	0.013	26.607	-0.230	-0.230	0.000	0.000	0.000	0.000
82	A	316	LYS	1	0.772	0.870	25.387	10.959	10.959	0.000	0.000	0.000	0.000
83	A	317	ASN	0	0.022	0.005	19.215	0.312	0.312	0.000	0.000	0.000	0.000
84	A	318	ILE	0	-0.012	-0.009	21.901	0.416	0.416	0.000	0.000	0.000	0.000
85	A	319	ASP	-1	-0.839	-0.895	18.818	-17.177	-17.177	0.000	0.000	0.000	0.000
86	A	320	TRP	0	0.015	-0.008	20.867	0.689	0.689	0.000	0.000	0.000	0.000
87	A	321	PRO	0	-0.042	0.001	21.452	-0.633	-0.633	0.000	0.000	0.000	0.000
88	A	322	ARG	1	0.887	0.910	17.188	16.797	16.797	0.000	0.000	0.000	0.000
89	A	323	ASP	-1	-0.822	-0.892	22.145	-11.526	-11.526	0.000	0.000	0.000	0.000
90	A	324	SER	0	-0.003	-0.020	25.230	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	325	VAL	0	-0.042	-0.026	27.759	0.204	0.204	0.000	0.000	0.000	0.000
92	A	326	GLY	0	0.076	0.014	27.652	0.092	0.092	0.000	0.000	0.000	0.000
93	A	327	LYS	1	0.846	0.955	23.910	12.393	12.393	0.000	0.000	0.000	0.000
94	A	328	ASN	0	-0.035	-0.026	25.487	-0.310	-0.310	0.000	0.000	0.000	0.000
95	A	329	VAL	0	-0.021	0.011	28.561	0.268	0.268	0.000	0.000	0.000	0.000
96	A	330	GLN	0	-0.019	-0.003	28.215	-0.333	-0.333	0.000	0.000	0.000	0.000
97	A	331	ILE	0	-0.007	0.015	28.154	0.308	0.308	0.000	0.000	0.000	0.000
98	A	332	GLN	0	-0.059	-0.058	31.611	0.277	0.277	0.000	0.000	0.000	0.000
99	A	333	GLY	0	-0.014	-0.014	35.250	0.189	0.189	0.000	0.000	0.000	0.000
100	A	334	SER	0	0.009	-0.011	32.451	0.119	0.119	0.000	0.000	0.000	0.000
101	A	335	ALA	0	-0.004	0.015	34.496	0.030	0.030	0.000	0.000	0.000	0.000
102	A	336	SER	0	-0.034	-0.028	30.324	-0.473	-0.473	0.000	0.000	0.000	0.000
103	A	337	TYR	0	0.001	0.009	29.776	0.345	0.345	0.000	0.000	0.000	0.000
104	A	338	ILE	0	-0.067	-0.040	27.288	-0.334	-0.334	0.000	0.000	0.000	0.000
105	A	339	ASP	-1	-0.838	-0.930	26.315	-11.393	-11.393	0.000	0.000	0.000	0.000
106	A	340	PRO	0	-0.020	-0.004	24.098	0.346	0.346	0.000	0.000	0.000	0.000
107	A	341	VAL	0	-0.014	-0.003	26.319	-0.272	-0.272	0.000	0.000	0.000	0.000
108	A	342	LEU	0	0.003	0.009	23.958	0.260	0.260	0.000	0.000	0.000	0.000
109	A	343	LEU	0	0.008	-0.006	27.940	0.008	0.008	0.000	0.000	0.000	0.000
110	A	344	GLU	-1	-0.816	-0.914	30.359	-9.996	-9.996	0.000	0.000	0.000	0.000
111	A	345	ASP	-1	-0.764	-0.852	32.098	-7.993	-7.993	0.000	0.000	0.000	0.000
112	A	346	LYS	1	0.968	0.962	31.792	9.541	9.541	0.000	0.000	0.000	0.000
113	A	347	GLU	-1	-0.943	-0.972	36.048	-7.454	-7.454	0.000	0.000	0.000	0.000
114	A	348	THR	0	-0.046	-0.035	38.249	0.183	0.183	0.000	0.000	0.000	0.000
115	A	349	HIS	1	0.766	0.878	33.420	8.835	8.835	0.000	0.000	0.000	0.000
116	A	350	ARG	1	0.819	0.906	35.123	8.042	8.042	0.000	0.000	0.000	0.000
117	A	351	VAL	0	0.001	0.006	28.765	-0.112	-0.112	0.000	0.000	0.000	0.000
118	A	352	PHE	0	0.009	-0.021	31.717	0.260	0.260	0.000	0.000	0.000	0.000
119	A	353	LEU	0	-0.028	-0.013	26.939	-0.398	-0.398	0.000	0.000	0.000	0.000
120	A	354	PHE	0	0.018	-0.003	30.330	0.358	0.358	0.000	0.000	0.000	0.000
121	A	355	ALA	0	0.004	-0.010	29.443	-0.469	-0.469	0.000	0.000	0.000	0.000
122	A	356	ASP	-1	-0.766	-0.879	30.892	-9.336	-9.336	0.000	0.000	0.000	0.000
123	A	357	MET	0	-0.067	-0.030	32.192	-0.225	-0.225	0.000	0.000	0.000	0.000
124	A	358	MET	0	-0.022	-0.013	32.988	0.397	0.397	0.000	0.000	0.000	0.000
125	A	359	PRO	0	0.010	0.004	35.682	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	360	ALA	0	-0.001	-0.008	37.051	-0.176	-0.176	0.000	0.000	0.000	0.000
127	A	361	GLY	0	-0.017	0.002	36.013	0.220	0.220	0.000	0.000	0.000	0.000
128	A	362	ILE	0	-0.104	-0.043	36.611	0.098	0.098	0.000	0.000	0.000	0.000
129	A	363	GLY	0	0.103	0.041	33.998	-0.329	-0.329	0.000	0.000	0.000	0.000
130	A	364	SER	0	0.036	0.014	33.339	0.303	0.303	0.000	0.000	0.000	0.000
131	A	365	SER	0	0.005	0.004	34.866	0.297	0.297	0.000	0.000	0.000	0.000
132	A	366	ASN	0	-0.058	-0.054	36.981	0.087	0.087	0.000	0.000	0.000	0.000
133	A	367	ALA	0	0.031	0.047	38.671	0.181	0.181	0.000	0.000	0.000	0.000
134	A	368	SER	0	-0.017	-0.020	40.367	0.126	0.126	0.000	0.000	0.000	0.000
135	A	369	VAL	0	-0.044	-0.008	44.009	-0.102	-0.102	0.000	0.000	0.000	0.000
136	A	370	GLY	0	0.046	0.026	46.114	0.146	0.146	0.000	0.000	0.000	0.000
137	A	371	SER	0	-0.041	-0.045	45.355	-0.219	-0.219	0.000	0.000	0.000	0.000
138	A	372	GLY	0	0.011	-0.002	44.964	-0.163	-0.163	0.000	0.000	0.000	0.000
139	A	373	PHE	0	-0.031	-0.022	44.143	0.055	0.055	0.000	0.000	0.000	0.000
140	A	374	LYS	1	0.775	0.861	48.976	5.916	5.916	0.000	0.000	0.000	0.000
141	A	375	GLU	-1	-0.842	-0.909	52.759	-5.961	-5.961	0.000	0.000	0.000	0.000
142	A	376	VAL	0	-0.049	-0.031	55.331	0.086	0.086	0.000	0.000	0.000	0.000
143	A	377	ASP	-1	-0.939	-0.977	58.176	-5.178	-5.178	0.000	0.000	0.000	0.000
144	A	378	GLY	0	0.011	0.013	58.205	0.001	0.001	0.000	0.000	0.000	0.000
145	A	379	LYS	1	0.913	0.968	55.048	5.434	5.434	0.000	0.000	0.000	0.000
146	A	380	LYS	1	0.898	0.937	49.250	6.305	6.305	0.000	0.000	0.000	0.000
147	A	381	TYR	0	0.012	0.009	50.636	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	382	LEU	0	0.024	0.023	44.722	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	383	LYS	1	0.880	0.954	48.472	6.541	6.541	0.000	0.000	0.000	0.000
150	A	384	LEU	0	0.000	-0.011	47.445	-0.153	-0.153	0.000	0.000	0.000	0.000
151	A	385	HIS	1	0.744	0.886	49.602	6.354	6.354	0.000	0.000	0.000	0.000
152	A	386	TRP	0	0.020	0.009	50.627	-0.163	-0.163	0.000	0.000	0.000	0.000
153	A	387	LYS	1	0.822	0.897	50.728	6.169	6.169	0.000	0.000	0.000	0.000
154	A	388	ASP	-1	-0.899	-0.952	52.153	-5.836	-5.836	0.000	0.000	0.000	0.000
155	A	389	ASP	-1	-0.839	-0.913	54.964	-5.617	-5.617	0.000	0.000	0.000	0.000
156	A	390	ALA	0	-0.002	-0.010	55.251	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	391	ALA	0	0.019	-0.010	52.343	-0.097	-0.097	0.000	0.000	0.000	0.000
158	A	392	GLY	0	-0.032	-0.020	51.726	0.080	0.080	0.000	0.000	0.000	0.000
159	A	393	THR	0	-0.014	0.017	52.725	0.045	0.045	0.000	0.000	0.000	0.000
160	A	394	TYR	0	0.013	-0.003	48.211	-0.154	-0.154	0.000	0.000	0.000	0.000
161	A	395	ASP	-1	-0.832	-0.910	53.568	-5.537	-5.537	0.000	0.000	0.000	0.000
162	A	396	TYR	0	-0.047	-0.019	53.692	0.132	0.132	0.000	0.000	0.000	0.000
163	A	397	SER	0	-0.034	-0.035	52.230	-0.109	-0.109	0.000	0.000	0.000	0.000
164	A	398	VAL	0	0.001	0.014	47.961	0.071	0.071	0.000	0.000	0.000	0.000
165	A	399	ARG	1	0.818	0.890	51.076	5.590	5.590	0.000	0.000	0.000	0.000
166	A	400	GLU	-1	-0.796	-0.876	51.570	-5.854	-5.854	0.000	0.000	0.000	0.000
167	A	401	ASN	0	-0.061	-0.036	51.690	0.010	0.010	0.000	0.000	0.000	0.000
168	A	402	GLY	0	0.084	0.065	49.528	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	403	THR	0	-0.045	-0.042	50.215	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	404	ILE	0	0.001	0.005	49.975	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	405	TYR	0	-0.048	-0.043	53.919	0.171	0.171	0.000	0.000	0.000	0.000
172	A	406	ASN	0	0.046	0.044	56.367	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	407	ASP	-1	-0.729	-0.839	56.213	-5.681	-5.681	0.000	0.000	0.000	0.000
174	A	408	THR	0	-0.075	-0.037	59.663	0.105	0.105	0.000	0.000	0.000	0.000
175	A	409	THR	0	-0.030	-0.018	62.608	0.092	0.092	0.000	0.000	0.000	0.000
176	A	410	ASN	0	-0.009	0.000	61.405	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	411	SER	0	-0.018	0.000	62.000	0.008	0.008	0.000	0.000	0.000	0.000
178	A	412	ALA	0	0.046	0.027	58.966	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	413	THR	0	-0.048	-0.043	56.408	0.060	0.060	0.000	0.000	0.000	0.000
180	A	414	GLU	-1	-0.862	-0.923	56.820	-5.590	-5.590	0.000	0.000	0.000	0.000
181	A	415	TYR	0	0.031	-0.002	52.636	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	416	SER	0	-0.013	0.002	51.500	0.065	0.065	0.000	0.000	0.000	0.000
183	A	417	VAL	0	-0.025	-0.010	45.917	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	418	ASP	-1	-0.730	-0.853	43.384	-7.349	-7.349	0.000	0.000	0.000	0.000
185	A	419	GLY	0	0.042	0.020	42.876	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	420	GLU	-1	-0.935	-0.960	38.383	-8.499	-8.499	0.000	0.000	0.000	0.000
187	A	421	TYR	0	-0.047	-0.029	40.195	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	422	ASN	0	-0.040	-0.036	40.274	-0.050	-0.050	0.000	0.000	0.000	0.000
189	A	423	LEU	0	0.002	-0.014	43.684	0.155	0.155	0.000	0.000	0.000	0.000
190	A	424	TYR	0	-0.072	-0.036	44.870	0.005	0.005	0.000	0.000	0.000	0.000
191	A	425	LYS	1	0.847	0.900	50.191	5.795	5.795	0.000	0.000	0.000	0.000
192	A	426	ASN	0	-0.043	-0.028	53.666	0.032	0.032	0.000	0.000	0.000	0.000
193	A	427	GLY	0	0.009	0.009	53.333	0.045	0.045	0.000	0.000	0.000	0.000
194	A	428	ASN	0	-0.074	-0.031	51.854	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	429	ALA	0	0.058	0.034	46.302	0.009	0.009	0.000	0.000	0.000	0.000
196	A	430	MET	0	-0.039	-0.010	47.750	0.096	0.096	0.000	0.000	0.000	0.000
197	A	431	LEU	0	0.008	0.010	43.728	-0.169	-0.169	0.000	0.000	0.000	0.000
198	A	432	CYS	0	-0.032	-0.010	41.121	0.123	0.123	0.000	0.000	0.000	0.000
199	A	433	LYS	1	0.815	0.906	41.052	7.226	7.226	0.000	0.000	0.000	0.000
200	A	434	GLN	0	-0.036	-0.020	33.765	-0.171	-0.171	0.000	0.000	0.000	0.000
201	A	435	TYR	0	-0.070	-0.066	35.458	0.092	0.092	0.000	0.000	0.000	0.000
202	A	436	ASP	-1	-0.768	-0.868	30.911	-10.593	-10.593	0.000	0.000	0.000	0.000
203	A	437	TYR	0	-0.047	-0.048	26.764	0.119	0.119	0.000	0.000	0.000	0.000
204	A	438	ASN	0	-0.026	-0.024	29.396	-0.758	-0.758	0.000	0.000	0.000	0.000
205	A	439	PHE	0	0.028	0.008	26.781	0.226	0.226	0.000	0.000	0.000	0.000
206	A	440	GLU	-1	-0.923	-0.947	30.238	-8.812	-8.812	0.000	0.000	0.000	0.000
207	A	441	GLY	0	-0.039	-0.025	30.720	0.230	0.230	0.000	0.000	0.000	0.000
208	A	442	THR	0	-0.009	-0.021	29.732	-0.209	-0.209	0.000	0.000	0.000	0.000
209	A	443	LYS	1	0.933	0.972	31.075	8.422	8.422	0.000	0.000	0.000	0.000
210	A	444	LEU	0	0.011	0.021	29.599	-0.146	-0.146	0.000	0.000	0.000	0.000
211	A	445	LEU	0	-0.023	-0.011	32.523	0.338	0.338	0.000	0.000	0.000	0.000
212	A	446	GLU	-1	-0.744	-0.852	33.659	-9.450	-9.450	0.000	0.000	0.000	0.000
213	A	447	THR	0	-0.036	-0.022	35.634	0.263	0.263	0.000	0.000	0.000	0.000
214	A	448	GLN	0	-0.001	0.005	36.868	-0.149	-0.149	0.000	0.000	0.000	0.000
215	A	449	THR	0	-0.030	-0.016	35.130	0.019	0.019	0.000	0.000	0.000	0.000
216	A	450	ASP	-1	-0.880	-0.961	38.495	-7.194	-7.194	0.000	0.000	0.000	0.000
217	A	451	THR	0	-0.007	0.008	36.412	0.128	0.128	0.000	0.000	0.000	0.000
218	A	452	ASP	-1	-0.872	-0.920	39.376	-7.330	-7.330	0.000	0.000	0.000	0.000
219	A	453	VAL	0	-0.038	-0.021	36.775	-0.169	-0.169	0.000	0.000	0.000	0.000
220	A	454	ASN	0	0.025	0.008	40.186	0.335	0.335	0.000	0.000	0.000	0.000
221	A	455	MET	0	-0.012	0.034	41.139	-0.125	-0.125	0.000	0.000	0.000	0.000
222	A	456	ASN	0	0.031	0.005	40.283	0.177	0.177	0.000	0.000	0.000	0.000
223	A	457	VAL	0	0.016	0.019	42.317	0.002	0.002	0.000	0.000	0.000	0.000
224	A	458	PHE	0	0.033	0.011	38.821	0.048	0.048	0.000	0.000	0.000	0.000
225	A	459	TYR	0	0.025	0.014	36.941	-0.254	-0.254	0.000	0.000	0.000	0.000
226	A	460	LYS	1	0.821	0.905	39.331	8.118	8.118	0.000	0.000	0.000	0.000
227	A	461	ASP	-1	-0.782	-0.846	41.526	-7.394	-7.394	0.000	0.000	0.000	0.000
228	A	462	ALA	0	0.051	0.002	44.045	0.013	0.013	0.000	0.000	0.000	0.000
229	A	463	ASP	-1	-0.840	-0.935	45.932	-6.276	-6.276	0.000	0.000	0.000	0.000
230	A	464	PHE	0	0.011	0.003	48.527	0.143	0.143	0.000	0.000	0.000	0.000
231	A	465	LYS	1	0.824	0.916	43.656	7.088	7.088	0.000	0.000	0.000	0.000
232	A	466	VAL	0	0.052	0.025	42.305	0.180	0.180	0.000	0.000	0.000	0.000
233	A	467	PHE	0	-0.013	-0.002	45.398	0.014	0.014	0.000	0.000	0.000	0.000
234	A	468	PRO	0	0.016	0.023	42.377	-0.169	-0.169	0.000	0.000	0.000	0.000
235	A	469	THR	0	-0.013	-0.018	41.390	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	470	THR	0	0.002	-0.014	36.512	-0.057	-0.057	0.000	0.000	0.000	0.000
237	A	471	TYR	0	-0.025	-0.023	37.671	0.283	0.283	0.000	0.000	0.000	0.000
238	A	472	LEU	0	0.025	0.023	35.328	-0.258	-0.258	0.000	0.000	0.000	0.000
239	A	473	ALA	0	-0.026	-0.022	34.365	0.266	0.266	0.000	0.000	0.000	0.000
240	A	474	MET	0	-0.052	-0.002	34.224	-0.280	-0.280	0.000	0.000	0.000	0.000
241	A	475	LYS	1	0.887	0.955	33.068	9.403	9.403	0.000	0.000	0.000	0.000
242	A	476	TYR	0	0.032	0.008	33.440	-0.181	-0.181	0.000	0.000	0.000	0.000
243	A	477	SER	0	-0.004	-0.003	31.815	0.018	0.018	0.000	0.000	0.000	0.000
244	A	478	ASP	-1	-0.761	-0.849	33.938	-8.351	-8.351	0.000	0.000	0.000	0.000
245	A	479	ASP	-1	-0.801	-0.870	32.378	-9.443	-9.443	0.000	0.000	0.000	0.000
246	A	480	GLU	-1	-0.790	-0.863	28.111	-11.165	-11.165	0.000	0.000	0.000	0.000
247	A	481	GLY	0	0.017	0.006	27.823	-0.523	-0.523	0.000	0.000	0.000	0.000
248	A	482	GLU	-1	-0.935	-0.933	27.913	-11.452	-11.452	0.000	0.000	0.000	0.000
249	A	483	THR	0	-0.116	-0.092	30.347	0.163	0.163	0.000	0.000	0.000	0.000
250	A	484	TRP	0	-0.032	-0.029	27.958	-0.064	-0.064	0.000	0.000	0.000	0.000
251	A	485	SER	0	-0.037	-0.012	34.223	0.117	0.117	0.000	0.000	0.000	0.000
252	A	486	ASP	-1	-0.869	-0.940	36.808	-7.848	-7.848	0.000	0.000	0.000	0.000
253	A	487	LEU	0	-0.051	-0.026	35.994	-0.157	-0.157	0.000	0.000	0.000	0.000
254	A	488	GLN	0	0.018	0.012	37.980	0.319	0.319	0.000	0.000	0.000	0.000
255	A	489	ILE	0	0.006	-0.005	38.450	-0.215	-0.215	0.000	0.000	0.000	0.000
256	A	490	VAL	0	0.033	0.011	37.766	0.208	0.208	0.000	0.000	0.000	0.000
257	A	491	SER	0	0.009	0.023	39.876	0.047	0.047	0.000	0.000	0.000	0.000
258	A	492	THR	0	-0.025	-0.016	41.635	0.095	0.095	0.000	0.000	0.000	0.000
259	A	493	PHE	0	0.012	-0.009	39.801	0.186	0.186	0.000	0.000	0.000	0.000
260	A	494	LYS	1	0.768	0.902	41.168	7.545	7.545	0.000	0.000	0.000	0.000
261	A	495	PRO	0	0.049	0.031	44.139	0.145	0.145	0.000	0.000	0.000	0.000
262	A	496	GLU	-1	-0.831	-0.864	46.483	-6.585	-6.585	0.000	0.000	0.000	0.000
263	A	497	GLU	-1	-0.802	-0.896	47.599	-6.701	-6.701	0.000	0.000	0.000	0.000
264	A	498	SER	0	-0.003	-0.013	42.896	-0.148	-0.148	0.000	0.000	0.000	0.000
265	A	499	LYS	1	0.767	0.863	39.808	7.865	7.865	0.000	0.000	0.000	0.000
266	A	500	PHE	0	-0.037	-0.033	36.576	-0.050	-0.050	0.000	0.000	0.000	0.000
267	A	501	LEU	0	0.003	-0.001	38.591	0.129	0.129	0.000	0.000	0.000	0.000
268	A	502	VAL	0	-0.027	0.002	33.220	0.059	0.059	0.000	0.000	0.000	0.000
269	A	503	LEU	0	0.061	0.033	30.591	0.176	0.176	0.000	0.000	0.000	0.000
270	A	504	GLY	0	-0.041	-0.020	30.461	-0.117	-0.117	0.000	0.000	0.000	0.000
271	A	505	PRO	0	-0.020	-0.008	25.327	-0.061	-0.061	0.000	0.000	0.000	0.000
272	A	506	GLY	0	0.050	0.025	24.122	-0.252	-0.252	0.000	0.000	0.000	0.000
273	A	507	VAL	0	-0.035	-0.007	24.850	-0.077	-0.077	0.000	0.000	0.000	0.000
274	A	508	GLY	0	0.017	0.012	27.429	0.235	0.235	0.000	0.000	0.000	0.000
275	A	509	LYS	1	0.828	0.924	30.434	9.179	9.179	0.000	0.000	0.000	0.000
276	A	510	GLN	0	-0.014	-0.007	33.065	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	511	ILE	0	-0.077	-0.022	35.173	-0.218	-0.218	0.000	0.000	0.000	0.000
278	A	512	ALA	0	-0.013	-0.013	36.188	0.075	0.075	0.000	0.000	0.000	0.000
279	A	513	ASN	0	-0.082	-0.052	37.885	0.255	0.255	0.000	0.000	0.000	0.000
280	A	514	GLY	0	0.039	0.010	41.270	0.003	0.003	0.000	0.000	0.000	0.000
281	A	515	GLU	-1	-0.976	-0.991	44.757	-6.370	-6.370	0.000	0.000	0.000	0.000
282	A	516	HIS	0	-0.025	-0.006	43.805	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	517	ALA	0	0.000	0.007	41.239	-0.205	-0.205	0.000	0.000	0.000	0.000
284	A	518	GLY	0	0.054	0.031	39.892	0.136	0.136	0.000	0.000	0.000	0.000
285	A	519	ARG	1	0.664	0.805	40.056	7.056	7.056	0.000	0.000	0.000	0.000
286	A	520	LEU	0	-0.031	-0.011	35.946	-0.274	-0.274	0.000	0.000	0.000	0.000
287	A	521	ILE	0	-0.004	-0.016	35.724	0.212	0.212	0.000	0.000	0.000	0.000
288	A	522	VAL	0	0.026	0.013	32.759	-0.346	-0.346	0.000	0.000	0.000	0.000
289	A	523	PRO	0	-0.014	0.003	31.371	0.318	0.318	0.000	0.000	0.000	0.000
290	A	524	LEU	0	-0.017	-0.012	33.478	-0.183	-0.183	0.000	0.000	0.000	0.000
291	A	525	TYR	0	0.003	-0.001	30.757	0.137	0.137	0.000	0.000	0.000	0.000
292	A	526	SER	0	-0.021	-0.024	36.279	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	527	LYS	1	0.776	0.891	39.025	7.540	7.540	0.000	0.000	0.000	0.000
294	A	528	SER	0	0.027	-0.009	41.222	0.085	0.085	0.000	0.000	0.000	0.000
295	A	529	SER	0	-0.063	-0.044	44.495	0.054	0.054	0.000	0.000	0.000	0.000
296	A	530	ALA	0	0.005	0.022	43.046	0.052	0.052	0.000	0.000	0.000	0.000
297	A	531	GLU	-1	-0.852	-0.900	38.389	-8.273	-8.273	0.000	0.000	0.000	0.000
298	A	532	LEU	0	-0.012	-0.014	35.570	-0.220	-0.220	0.000	0.000	0.000	0.000
299	A	533	GLY	0	0.009	0.003	37.777	0.281	0.281	0.000	0.000	0.000	0.000
300	A	534	PHE	0	-0.019	-0.014	35.658	-0.341	-0.341	0.000	0.000	0.000	0.000
301	A	535	MET	0	-0.003	0.018	37.286	0.188	0.188	0.000	0.000	0.000	0.000
302	A	536	TYR	0	0.008	-0.001	38.381	-0.251	-0.251	0.000	0.000	0.000	0.000
303	A	537	SER	0	-0.002	-0.008	40.539	0.154	0.154	0.000	0.000	0.000	0.000
304	A	538	ASP	-1	-0.721	-0.836	41.639	-7.233	-7.233	0.000	0.000	0.000	0.000
305	A	539	ASP	-1	-0.843	-0.907	44.175	-6.942	-6.942	0.000	0.000	0.000	0.000
306	A	540	HIS	1	0.802	0.871	40.803	7.540	7.540	0.000	0.000	0.000	0.000
307	A	541	GLY	0	0.061	0.031	39.676	-0.139	-0.139	0.000	0.000	0.000	0.000
308	A	542	ASN	0	-0.115	-0.035	40.662	-0.134	-0.134	0.000	0.000	0.000	0.000
309	A	543	ASN	0	-0.082	-0.064	43.687	0.082	0.082	0.000	0.000	0.000	0.000
310	A	544	TRP	0	-0.026	-0.017	36.996	-0.156	-0.156	0.000	0.000	0.000	0.000
311	A	545	THR	0	-0.020	0.001	43.358	0.190	0.190	0.000	0.000	0.000	0.000
312	A	546	TYR	0	-0.033	-0.016	40.435	-0.126	-0.126	0.000	0.000	0.000	0.000
313	A	547	VAL	0	0.005	0.003	42.261	0.187	0.187	0.000	0.000	0.000	0.000
314	A	548	GLU	-1	-0.913	-0.952	42.003	-7.125	-7.125	0.000	0.000	0.000	0.000
315	A	549	ALA	0	-0.005	-0.022	40.514	0.088	0.088	0.000	0.000	0.000	0.000
316	A	550	ASP	-1	-0.771	-0.859	40.660	-7.812	-7.812	0.000	0.000	0.000	0.000
317	A	551	GLN	0	-0.002	0.001	43.954	0.190	0.190	0.000	0.000	0.000	0.000
318	A	552	ASN	0	-0.051	-0.028	40.655	0.250	0.250	0.000	0.000	0.000	0.000
319	A	553	THR	0	0.059	0.035	43.088	-0.151	-0.151	0.000	0.000	0.000	0.000
320	A	554	GLY	0	-0.020	-0.001	41.710	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	555	GLY	0	0.011	-0.007	39.414	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	556	ALA	0	-0.049	-0.025	35.721	-0.209	-0.209	0.000	0.000	0.000	0.000
323	A	557	THR	0	-0.024	-0.010	30.193	0.060	0.060	0.000	0.000	0.000	0.000
324	A	558	ALA	0	0.009	0.013	31.881	-0.305	-0.305	0.000	0.000	0.000	0.000
325	A	559	GLU	-1	-0.784	-0.863	27.653	-11.448	-11.448	0.000	0.000	0.000	0.000
326	A	560	ALA	0	0.016	0.006	30.205	-0.154	-0.154	0.000	0.000	0.000	0.000
327	A	561	GLN	0	-0.001	0.000	26.507	-0.526	-0.526	0.000	0.000	0.000	0.000
328	A	562	ILE	0	0.024	0.009	29.937	0.170	0.170	0.000	0.000	0.000	0.000
329	A	563	VAL	0	-0.025	0.002	29.865	-0.202	-0.202	0.000	0.000	0.000	0.000
330	A	564	GLU	-1	-0.775	-0.882	32.606	-8.257	-8.257	0.000	0.000	0.000	0.000
331	A	565	MET	0	-0.022	-0.004	34.749	-0.218	-0.218	0.000	0.000	0.000	0.000
332	A	566	PRO	0	-0.003	-0.027	37.688	0.085	0.085	0.000	0.000	0.000	0.000
333	A	567	ASP	-1	-0.786	-0.852	39.496	-7.269	-7.269	0.000	0.000	0.000	0.000
334	A	568	GLY	0	0.030	0.030	40.208	0.157	0.157	0.000	0.000	0.000	0.000
335	A	569	SER	0	-0.102	-0.059	41.148	-0.036	-0.036	0.000	0.000	0.000	0.000
336	A	570	LEU	0	-0.014	-0.005	36.542	-0.247	-0.247	0.000	0.000	0.000	0.000
337	A	571	LYS	1	0.872	0.924	34.620	9.076	9.076	0.000	0.000	0.000	0.000
338	A	572	THR	0	-0.007	0.004	33.596	-0.363	-0.363	0.000	0.000	0.000	0.000
339	A	573	TYR	0	0.022	0.013	30.159	0.242	0.242	0.000	0.000	0.000	0.000
340	A	574	LEU	0	0.001	-0.005	30.874	-0.164	-0.164	0.000	0.000	0.000	0.000
341	A	575	ARG	1	0.790	0.900	27.637	11.055	11.055	0.000	0.000	0.000	0.000
342	A	576	THR	0	-0.001	-0.030	30.491	0.389	0.389	0.000	0.000	0.000	0.000
343	A	577	GLY	0	-0.004	0.005	32.188	-0.277	-0.277	0.000	0.000	0.000	0.000
344	A	578	SER	0	-0.032	-0.031	34.461	0.248	0.248	0.000	0.000	0.000	0.000
345	A	579	GLY	0	-0.037	-0.013	32.104	0.139	0.139	0.000	0.000	0.000	0.000
346	A	580	TYR	0	0.002	0.002	31.733	-0.090	-0.090	0.000	0.000	0.000	0.000
347	A	581	ILE	0	0.050	0.048	26.583	0.035	0.035	0.000	0.000	0.000	0.000
348	A	582	ALA	0	-0.021	-0.014	31.216	0.272	0.272	0.000	0.000	0.000	0.000
349	A	583	GLN	0	-0.025	-0.022	33.398	-0.328	-0.328	0.000	0.000	0.000	0.000
350	A	584	VAL	0	0.001	0.009	35.751	0.217	0.217	0.000	0.000	0.000	0.000
351	A	585	MET	0	-0.012	-0.003	37.812	-0.277	-0.277	0.000	0.000	0.000	0.000
352	A	586	SER	0	0.027	0.025	40.420	0.144	0.144	0.000	0.000	0.000	0.000
353	A	587	THR	0	-0.029	-0.043	42.118	-0.049	-0.049	0.000	0.000	0.000	0.000
354	A	588	ASP	-1	-0.770	-0.844	44.845	-6.903	-6.903	0.000	0.000	0.000	0.000
355	A	589	GLY	0	0.051	0.026	41.943	0.028	0.028	0.000	0.000	0.000	0.000
356	A	590	GLY	0	0.005	-0.012	41.069	-0.115	-0.115	0.000	0.000	0.000	0.000
357	A	591	GLU	-1	-0.859	-0.903	41.859	-6.744	-6.744	0.000	0.000	0.000	0.000
358	A	592	THR	0	-0.094	-0.081	45.307	0.080	0.080	0.000	0.000	0.000	0.000
359	A	593	TRP	0	0.022	-0.009	37.768	-0.227	-0.227	0.000	0.000	0.000	0.000
360	A	594	SER	0	-0.086	-0.036	41.893	0.123	0.123	0.000	0.000	0.000	0.000
361	A	595	GLU	-1	-0.855	-0.934	42.436	-7.309	-7.309	0.000	0.000	0.000	0.000
362	A	596	ARG	1	0.761	0.857	38.144	8.026	8.026	0.000	0.000	0.000	0.000
363	A	597	VAL	0	0.001	0.003	38.537	0.135	0.135	0.000	0.000	0.000	0.000
364	A	598	PRO	0	-0.011	-0.015	36.019	-0.250	-0.250	0.000	0.000	0.000	0.000
365	A	599	LEU	0	-0.015	0.009	29.710	0.133	0.133	0.000	0.000	0.000	0.000
366	A	600	THR	0	-0.077	-0.055	32.764	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	601	GLU	-1	-0.844	-0.917	29.463	-9.587	-9.587	0.000	0.000	0.000	0.000
368	A	602	ILE	0	-0.028	-0.005	25.066	-0.403	-0.403	0.000	0.000	0.000	0.000
369	A	603	ALA	0	-0.013	0.004	26.295	0.341	0.341	0.000	0.000	0.000	0.000
370	A	604	THR	0	0.025	0.002	25.848	-0.657	-0.657	0.000	0.000	0.000	0.000
371	A	605	THR	0	-0.041	-0.010	25.591	0.425	0.425	0.000	0.000	0.000	0.000
372	A	606	GLY	0	0.011	-0.014	28.435	0.136	0.136	0.000	0.000	0.000	0.000
373	A	607	TYR	0	0.007	0.006	24.726	0.333	0.333	0.000	0.000	0.000	0.000
374	A	608	GLY	0	0.067	0.053	28.017	0.064	0.064	0.000	0.000	0.000	0.000
375	A	609	THR	0	-0.014	-0.021	21.867	-0.355	-0.355	0.000	0.000	0.000	0.000
376	A	610	GLN	0	0.009	0.019	22.929	-0.142	-0.142	0.000	0.000	0.000	0.000
377	A	611	LEU	0	-0.011	0.003	23.496	-0.510	-0.510	0.000	0.000	0.000	0.000
378	A	612	SER	0	0.017	0.021	22.193	0.143	0.143	0.000	0.000	0.000	0.000
379	A	613	VAL	0	-0.011	-0.020	24.261	-0.162	-0.162	0.000	0.000	0.000	0.000
380	A	614	ILE	0	0.030	0.030	23.345	0.213	0.213	0.000	0.000	0.000	0.000
381	A	615	ASN	0	-0.006	-0.033	27.132	0.141	0.141	0.000	0.000	0.000	0.000
382	A	616	TYR	0	-0.045	-0.037	24.409	-0.192	-0.192	0.000	0.000	0.000	0.000
383	A	617	SER	0	-0.053	-0.065	28.272	0.496	0.496	0.000	0.000	0.000	0.000
384	A	618	GLN	0	-0.041	-0.015	28.762	0.589	0.589	0.000	0.000	0.000	0.000
385	A	619	PRO	0	-0.035	-0.012	30.401	-0.110	-0.110	0.000	0.000	0.000	0.000
386	A	620	VAL	0	0.046	0.011	27.674	-0.206	-0.206	0.000	0.000	0.000	0.000
387	A	621	ASP	-1	-0.806	-0.870	30.741	-10.018	-10.018	0.000	0.000	0.000	0.000
388	A	622	GLY	0	-0.017	-0.006	33.026	0.269	0.269	0.000	0.000	0.000	0.000
389	A	623	LYS	1	0.862	0.932	34.229	8.600	8.600	0.000	0.000	0.000	0.000
390	A	624	PRO	0	0.037	0.017	33.498	-0.286	-0.286	0.000	0.000	0.000	0.000
391	A	625	ALA	0	0.033	0.024	28.966	0.026	0.026	0.000	0.000	0.000	0.000
392	A	626	ILE	0	-0.022	-0.006	28.879	0.075	0.075	0.000	0.000	0.000	0.000
393	A	627	LEU	0	0.020	0.013	22.402	-0.124	-0.124	0.000	0.000	0.000	0.000
394	A	628	LEU	0	-0.014	-0.003	24.187	0.171	0.171	0.000	0.000	0.000	0.000
395	A	629	SER	0	0.005	0.013	19.497	-0.700	-0.700	0.000	0.000	0.000	0.000
396	A	630	ALA	0	0.035	0.005	20.784	0.494	0.494	0.000	0.000	0.000	0.000
397	A	631	PRO	0	-0.006	0.006	19.893	-0.499	-0.499	0.000	0.000	0.000	0.000
398	A	632	ASN	0	0.020	0.019	20.865	0.996	0.996	0.000	0.000	0.000	0.000
399	A	633	ALA	0	-0.006	0.000	22.115	-0.129	-0.129	0.000	0.000	0.000	0.000
400	A	634	THR	0	0.033	0.022	24.137	0.057	0.057	0.000	0.000	0.000	0.000
401	A	635	ASN	0	-0.040	-0.031	24.732	-0.063	-0.063	0.000	0.000	0.000	0.000
402	A	636	GLY	0	0.035	0.015	22.501	-0.439	-0.439	0.000	0.000	0.000	0.000
403	A	637	ARG	1	0.806	0.908	20.274	13.504	13.504	0.000	0.000	0.000	0.000
404	A	638	LYS	1	0.920	0.969	17.563	13.411	13.411	0.000	0.000	0.000	0.000
405	A	639	ASN	0	-0.039	-0.032	17.396	0.126	0.126	0.000	0.000	0.000	0.000
406	A	640	GLY	0	0.032	0.016	16.510	0.668	0.668	0.000	0.000	0.000	0.000
407	A	641	LYS	1	0.815	0.911	16.979	14.988	14.988	0.000	0.000	0.000	0.000
408	A	642	ILE	0	0.030	0.017	16.429	0.035	0.035	0.000	0.000	0.000	0.000
409	A	643	TRP	0	0.002	-0.005	20.141	0.087	0.087	0.000	0.000	0.000	0.000
410	A	644	ILE	0	0.015	0.000	23.570	-0.047	-0.047	0.000	0.000	0.000	0.000
411	A	645	GLY	0	0.010	0.000	26.119	0.208	0.208	0.000	0.000	0.000	0.000
412	A	646	LEU	0	-0.053	-0.031	29.785	0.046	0.046	0.000	0.000	0.000	0.000
413	A	647	ILE	0	0.023	0.010	32.644	0.254	0.254	0.000	0.000	0.000	0.000
414	A	648	SER	0	-0.012	-0.012	35.830	0.109	0.109	0.000	0.000	0.000	0.000
415	A	649	GLU	-1	-0.914	-0.954	39.362	-7.086	-7.086	0.000	0.000	0.000	0.000
416	A	650	THR	0	-0.029	-0.039	42.584	0.048	0.048	0.000	0.000	0.000	0.000
417	A	651	GLY	0	-0.020	0.006	44.728	0.129	0.129	0.000	0.000	0.000	0.000
418	A	652	ASN	0	-0.097	-0.050	46.917	0.085	0.085	0.000	0.000	0.000	0.000
419	A	653	SER	0	0.017	-0.001	47.861	-0.092	-0.092	0.000	0.000	0.000	0.000
420	A	654	GLY	0	0.043	0.024	48.019	-0.043	-0.043	0.000	0.000	0.000	0.000
421	A	655	LYS	1	0.956	0.971	43.567	6.853	6.853	0.000	0.000	0.000	0.000
422	A	656	ASP	-1	-0.850	-0.938	42.810	-7.128	-7.128	0.000	0.000	0.000	0.000
423	A	657	LYS	1	0.826	0.953	44.100	7.006	7.006	0.000	0.000	0.000	0.000
424	A	658	TYR	0	0.024	0.000	39.076	-0.022	-0.022	0.000	0.000	0.000	0.000
425	A	659	SER	0	-0.024	-0.012	38.699	-0.036	-0.036	0.000	0.000	0.000	0.000
426	A	660	VAL	0	-0.020	-0.024	32.035	-0.048	-0.048	0.000	0.000	0.000	0.000
427	A	661	ASP	-1	-0.882	-0.935	33.258	-9.362	-9.362	0.000	0.000	0.000	0.000
428	A	662	TRP	0	-0.012	-0.004	27.172	-0.378	-0.378	0.000	0.000	0.000	0.000
429	A	663	LYS	1	0.857	0.929	29.062	9.578	9.578	0.000	0.000	0.000	0.000
430	A	664	TYR	0	-0.054	-0.059	24.579	-0.043	-0.043	0.000	0.000	0.000	0.000
431	A	665	CYS	0	-0.035	-0.025	23.056	-0.152	-0.152	0.000	0.000	0.000	0.000
432	A	666	TYR	0	0.051	0.051	13.813	-0.468	-0.468	0.000	0.000	0.000	0.000
433	A	667	SER	0	-0.031	-0.029	16.825	0.449	0.449	0.000	0.000	0.000	0.000
434	A	668	VAL	0	0.021	0.020	11.905	-0.538	-0.538	0.000	0.000	0.000	0.000
435	A	669	ASP	-1	-0.785	-0.875	9.320	-31.263	-31.263	0.000	0.000	0.000	0.000
436	A	670	THR	0	-0.051	-0.030	12.207	2.529	2.529	0.000	0.000	0.000	0.000
437	A	671	PRO	0	0.033	0.000	14.282	-0.112	-0.112	0.000	0.000	0.000	0.000
438	A	672	GLN	0	-0.028	-0.028	16.547	0.787	0.787	0.000	0.000	0.000	0.000
439	A	673	MET	0	-0.053	-0.002	9.402	-0.072	-0.072	0.000	0.000	0.000	0.000
440	A	674	GLY	0	0.004	0.002	13.960	1.047	1.047	0.000	0.000	0.000	0.000
441	A	675	TYR	0	-0.026	-0.036	13.860	-1.809	-1.809	0.000	0.000	0.000	0.000
442	A	676	SER	0	-0.034	-0.048	16.273	1.483	1.483	0.000	0.000	0.000	0.000
443	A	677	TYR	0	-0.029	-0.044	19.063	0.122	0.122	0.000	0.000	0.000	0.000
444	A	678	SER	0	-0.044	-0.024	18.351	-1.015	-1.015	0.000	0.000	0.000	0.000
445	A	679	CYS	0	0.011	0.030	18.671	1.074	1.074	0.000	0.000	0.000	0.000
446	A	680	LEU	0	0.003	0.005	18.830	-0.999	-0.999	0.000	0.000	0.000	0.000
447	A	681	THR	0	0.010	-0.004	20.185	0.731	0.731	0.000	0.000	0.000	0.000
448	A	682	GLU	-1	-0.751	-0.824	20.943	-11.973	-11.973	0.000	0.000	0.000	0.000
449	A	683	LEU	0	-0.014	-0.009	17.604	0.075	0.075	0.000	0.000	0.000	0.000
450	A	684	PRO	0	-0.004	0.002	22.126	0.338	0.338	0.000	0.000	0.000	0.000
451	A	685	ASP	-1	-0.921	-0.973	20.604	-14.271	-14.271	0.000	0.000	0.000	0.000
452	A	686	GLY	0	0.003	0.010	23.932	0.100	0.100	0.000	0.000	0.000	0.000
453	A	687	GLU	-1	-0.882	-0.909	17.064	-17.881	-17.881	0.000	0.000	0.000	0.000
454	A	688	ILE	0	-0.033	-0.015	18.726	0.616	0.616	0.000	0.000	0.000	0.000
455	A	689	GLY	0	0.021	0.012	16.325	-1.118	-1.118	0.000	0.000	0.000	0.000
456	A	690	LEU	0	-0.030	-0.018	14.001	0.975	0.975	0.000	0.000	0.000	0.000
457	A	691	LEU	0	-0.008	0.002	13.734	-1.505	-1.505	0.000	0.000	0.000	0.000
458	A	692	TYR	0	-0.015	-0.055	9.954	1.101	1.101	0.000	0.000	0.000	0.000
459	A	693	GLU	-1	-0.705	-0.820	13.769	-16.979	-16.979	0.000	0.000	0.000	0.000
460	A	694	LYS	1	0.801	0.895	7.475	30.540	30.540	0.000	0.000	0.000	0.000
461	A	695	TYR	0	0.008	-0.017	12.304	-1.153	-1.153	0.000	0.000	0.000	0.000
462	A	696	ASP	-1	-0.732	-0.851	15.141	-13.438	-13.438	0.000	0.000	0.000	0.000
463	A	697	SER	0	-0.052	-0.054	18.899	0.535	0.535	0.000	0.000	0.000	0.000
464	A	698	TRP	0	-0.025	-0.011	20.692	0.711	0.711	0.000	0.000	0.000	0.000
465	A	699	SER	0	-0.028	-0.006	20.877	0.787	0.787	0.000	0.000	0.000	0.000
466	A	700	ARG	1	0.954	0.959	22.328	11.162	11.162	0.000	0.000	0.000	0.000
467	A	701	ASN	0	-0.041	-0.029	21.671	0.532	0.532	0.000	0.000	0.000	0.000
468	A	702	GLU	-1	-0.883	-0.928	16.868	-18.379	-18.379	0.000	0.000	0.000	0.000
469	A	703	LEU	0	0.016	0.024	18.008	-0.529	-0.529	0.000	0.000	0.000	0.000
470	A	704	HIS	0	-0.022	-0.014	18.916	-0.766	-0.766	0.000	0.000	0.000	0.000
471	A	705	LEU	0	-0.010	0.012	13.427	-0.354	-0.354	0.000	0.000	0.000	0.000
472	A	706	LYS	1	0.885	0.922	12.402	19.319	19.319	0.000	0.000	0.000	0.000
473	A	707	ASN	0	0.008	-0.006	8.905	0.909	0.909	0.000	0.000	0.000	0.000
474	A	708	ILE	0	0.005	0.018	9.621	-2.557	-2.557	0.000	0.000	0.000	0.000
475	A	709	LEU	0	-0.005	0.009	11.756	0.483	0.483	0.000	0.000	0.000	0.000
476	A	710	LYS	1	0.793	0.904	5.813	39.198	39.198	0.000	0.000	0.000	0.000
477	A	711	TYR	0	-0.045	-0.045	9.924	2.514	2.514	0.000	0.000	0.000	0.000
478	A	712	GLU	-1	-0.796	-0.887	9.120	-32.393	-32.393	0.000	0.000	0.000	0.000
479	A	713	ARG	1	0.830	0.902	11.486	21.886	21.886	0.000	0.000	0.000	0.000
480	A	714	PHE	0	0.016	0.020	12.807	-1.117	-1.117	0.000	0.000	0.000	0.000
481	A	715	ASN	0	0.024	0.002	16.265	0.752	0.752	0.000	0.000	0.000	0.000
482	A	716	ILE	0	0.024	0.008	19.490	-0.203	-0.203	0.000	0.000	0.000	0.000
483	A	717	ASP	-1	-0.885	-0.956	22.368	-12.314	-12.314	0.000	0.000	0.000	0.000
484	A	718	GLU	-1	-0.903	-0.944	15.107	-19.247	-19.247	0.000	0.000	0.000	0.000
485	A	719	LEU	0	-0.009	-0.006	17.496	-0.128	-0.128	0.000	0.000	0.000	0.000
486	A	720	LYS	1	0.831	0.929	20.439	11.654	11.654	0.000	0.000	0.000	0.000
487	A	721	VAL	0	-0.022	-0.012	19.301	0.256	0.256	0.000	0.000	0.000	0.000
488	A	722	GLN	0	-0.046	-0.035	22.719	0.400	0.400	0.000	0.000	0.000	0.000
489	A	723	PRO	-1	-0.960	-0.958	22.872	-11.596	-11.596	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:235:GLY)