FMO DATABASE

FMODB ID: J2Q49

Calculation Name: 1ZCJ-A-Xray372

Preferred Name: Enoyl-CoA hydratase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZCJ

Chain ID: A

ChEMBL ID: CHEMBL3232

UniProt ID: P07896

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	459
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8585125.180635
FMO2-HF: Nuclear repulsion	8408768.981015
FMO2-HF: Total energy	-176356.19962
FMO2-MP2: Total energy	-176874.070133

3D Structure

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:261:SER)

Summations of interaction energy for fragment #1(A:261:SER)

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.
-33.916	-32.488	12.597	-7.027	-6.999	0.061

Interaction energy analysis for fragmet #1(A:261:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.045

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	263	GLN	0	0.085	0.038	3.344	-2.492	-0.563	0.038	-0.833	-1.134	0.004
4	A	264	ALA	0	0.005	0.001	2.291	-4.684	-2.771	1.540	-1.520	-1.933	0.008
5	A	265	LYS	1	0.918	0.940	1.974	-26.737	-29.151	11.019	-4.674	-3.932	0.049
6	A	266	ALA	0	0.021	0.023	5.515	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	267	LEU	0	-0.015	-0.008	6.640	-0.199	-0.199	0.000	0.000	0.000	0.000
8	A	268	GLN	0	0.005	0.004	7.801	-0.133	-0.133	0.000	0.000	0.000	0.000
9	A	269	TYR	0	-0.080	-0.066	9.386	0.004	0.004	0.000	0.000	0.000	0.000
10	A	270	ALA	0	0.032	0.006	11.338	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	271	PHE	0	-0.060	-0.025	11.554	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	272	PHE	0	-0.019	-0.016	13.144	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	273	ALA	0	0.078	0.053	15.417	0.012	0.012	0.000	0.000	0.000	0.000
14	A	274	GLU	-1	-0.771	-0.849	16.802	0.027	0.027	0.000	0.000	0.000	0.000
15	A	275	LYS	1	0.840	0.899	18.711	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	276	SER	0	-0.031	-0.039	18.766	0.000	0.000	0.000	0.000	0.000	0.000
17	A	277	ALA	0	0.031	0.016	20.683	0.000	0.000	0.000	0.000	0.000	0.000
18	A	278	ASN	0	-0.017	-0.009	23.693	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	279	LYS	1	0.861	0.942	19.159	-0.287	-0.287	0.000	0.000	0.000	0.000
20	A	280	TRP	0	0.043	0.026	25.154	0.021	0.021	0.000	0.000	0.000	0.000
21	A	281	SER	0	0.027	-0.008	27.838	0.000	0.000	0.000	0.000	0.000	0.000
22	A	282	THR	0	0.025	0.028	30.393	0.002	0.002	0.000	0.000	0.000	0.000
23	A	283	PRO	0	0.073	0.027	32.508	0.000	0.000	0.000	0.000	0.000	0.000
24	A	284	SER	0	-0.029	-0.010	34.194	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	285	GLY	0	0.045	0.029	34.322	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	286	ALA	0	-0.038	-0.009	34.690	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	287	SER	0	0.001	-0.036	29.890	0.011	0.011	0.000	0.000	0.000	0.000
28	A	288	TRP	0	-0.026	-0.002	25.224	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	289	LYS	1	0.928	0.963	27.968	-0.174	-0.174	0.000	0.000	0.000	0.000
30	A	290	THR	0	0.013	0.005	31.341	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	291	ALA	0	-0.014	0.014	34.277	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	292	SER	0	0.025	0.019	34.913	0.000	0.000	0.000	0.000	0.000	0.000
33	A	293	ALA	0	-0.044	-0.038	35.628	0.000	0.000	0.000	0.000	0.000	0.000
34	A	294	GLN	0	0.042	0.016	37.578	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	295	PRO	0	-0.019	-0.016	39.629	0.000	0.000	0.000	0.000	0.000	0.000
36	A	296	VAL	0	-0.017	-0.006	39.627	0.001	0.001	0.000	0.000	0.000	0.000
37	A	297	SER	0	-0.087	-0.043	40.675	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	298	SER	0	-0.014	-0.016	43.296	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	299	VAL	0	0.010	-0.004	40.495	0.003	0.003	0.000	0.000	0.000	0.000
40	A	300	GLY	0	0.032	0.012	43.886	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	301	VAL	0	-0.052	-0.030	41.584	0.003	0.003	0.000	0.000	0.000	0.000
42	A	302	LEU	0	0.034	0.029	44.259	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	303	GLY	0	0.047	0.025	45.648	0.004	0.004	0.000	0.000	0.000	0.000
44	A	304	LEU	0	-0.061	-0.046	43.967	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	305	GLY	0	0.083	0.039	43.453	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	306	THR	0	-0.049	-0.046	37.521	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	307	MET	0	-0.004	0.017	34.321	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	308	GLY	0	0.114	0.048	38.402	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	309	ARG	1	0.864	0.927	40.382	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	310	GLY	0	0.040	0.014	36.407	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	311	ILE	0	0.000	0.011	36.326	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	312	ALA	0	0.027	0.008	37.654	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	313	ILE	0	-0.017	-0.012	36.345	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	314	SER	0	-0.024	-0.029	34.220	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	315	PHE	0	0.025	0.001	35.765	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	316	ALA	0	0.023	0.012	38.281	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	317	ARG	1	0.768	0.834	32.218	0.017	0.017	0.000	0.000	0.000	0.000
58	A	318	VAL	0	-0.034	-0.004	33.889	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	319	GLY	0	-0.007	0.009	37.156	0.001	0.001	0.000	0.000	0.000	0.000
60	A	320	ILE	0	-0.014	-0.004	37.484	0.002	0.002	0.000	0.000	0.000	0.000
61	A	321	SER	0	-0.048	-0.051	41.417	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	322	VAL	0	-0.012	0.005	41.776	0.003	0.003	0.000	0.000	0.000	0.000
63	A	323	VAL	0	-0.011	-0.008	44.785	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	324	ALA	0	0.018	0.020	45.273	0.003	0.003	0.000	0.000	0.000	0.000
65	A	325	VAL	0	-0.019	-0.024	46.823	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	326	GLU	-1	-0.820	-0.922	47.794	0.020	0.020	0.000	0.000	0.000	0.000
67	A	327	SER	0	0.025	0.005	50.136	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	328	ASP	-1	-0.806	-0.884	51.545	0.010	0.010	0.000	0.000	0.000	0.000
69	A	329	PRO	0	0.036	-0.002	52.482	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	330	LYS	1	0.960	0.989	51.162	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	331	GLN	0	-0.004	-0.007	46.031	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	332	LEU	0	0.002	0.006	48.394	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	333	ASP	-1	-0.850	-0.905	49.887	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	334	ALA	0	0.010	0.001	47.119	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	335	ALA	0	-0.027	-0.015	45.254	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	336	LYS	1	0.947	0.985	45.575	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	337	LYS	1	0.869	0.938	46.990	0.005	0.005	0.000	0.000	0.000	0.000
78	A	338	ILE	0	-0.001	-0.001	41.294	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	339	ILE	0	-0.030	-0.003	41.747	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	340	THR	0	-0.016	-0.018	42.171	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	341	PHE	0	0.058	0.038	40.976	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	342	THR	0	-0.077	-0.054	37.326	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	343	LEU	0	0.001	0.001	38.737	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	344	GLU	-1	-0.882	-0.940	40.260	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	345	LYS	1	0.927	0.989	35.765	0.038	0.038	0.000	0.000	0.000	0.000
86	A	346	GLU	-1	-0.844	-0.905	34.741	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	347	ALA	0	0.029	0.016	36.705	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	348	SER	0	-0.023	-0.032	39.303	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	349	ARG	1	0.842	0.910	33.226	0.076	0.076	0.000	0.000	0.000	0.000
90	A	350	ALA	0	0.007	0.003	34.930	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	351	HIS	0	0.028	0.015	35.952	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	352	GLN	0	0.013	0.013	37.202	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	353	ASN	0	-0.077	-0.043	30.970	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	354	GLY	0	0.036	0.042	34.512	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	355	GLN	0	-0.066	-0.042	32.918	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	356	ALA	0	0.032	0.010	36.408	0.003	0.003	0.000	0.000	0.000	0.000
97	A	357	SER	0	-0.011	0.001	38.501	0.003	0.003	0.000	0.000	0.000	0.000
98	A	358	ALA	0	-0.002	0.005	39.428	0.002	0.002	0.000	0.000	0.000	0.000
99	A	359	LYS	1	0.973	0.978	41.881	0.019	0.019	0.000	0.000	0.000	0.000
100	A	360	PRO	0	0.025	0.012	41.398	0.002	0.002	0.000	0.000	0.000	0.000
101	A	361	LYS	1	0.874	0.949	43.294	0.006	0.006	0.000	0.000	0.000	0.000
102	A	362	LEU	0	-0.004	0.000	43.992	0.003	0.003	0.000	0.000	0.000	0.000
103	A	363	ARG	1	0.817	0.915	46.633	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	364	PHE	0	0.050	0.006	46.060	0.002	0.002	0.000	0.000	0.000	0.000
105	A	365	SER	0	0.005	0.000	50.574	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	366	SER	0	0.046	0.018	52.020	0.000	0.000	0.000	0.000	0.000	0.000
107	A	367	SER	0	-0.056	-0.014	54.415	0.002	0.002	0.000	0.000	0.000	0.000
108	A	368	THR	0	0.050	-0.029	52.165	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	369	LYS	1	1.013	1.009	53.232	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	370	GLU	-1	-0.835	-0.890	52.723	0.009	0.009	0.000	0.000	0.000	0.000
111	A	371	LEU	0	-0.017	0.000	48.316	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	372	SER	0	0.046	0.019	50.876	0.001	0.001	0.000	0.000	0.000	0.000
113	A	373	THR	0	0.002	0.001	52.127	0.001	0.001	0.000	0.000	0.000	0.000
114	A	374	VAL	0	-0.004	0.012	46.539	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	375	ASP	-1	-0.737	-0.841	44.109	0.020	0.020	0.000	0.000	0.000	0.000
116	A	376	LEU	0	-0.030	-0.010	39.525	0.004	0.004	0.000	0.000	0.000	0.000
117	A	377	VAL	0	0.022	0.013	43.884	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	378	VAL	0	-0.028	-0.011	38.983	0.004	0.004	0.000	0.000	0.000	0.000
119	A	379	GLU	-1	-0.741	-0.835	42.055	0.039	0.039	0.000	0.000	0.000	0.000
120	A	380	ALA	0	-0.021	-0.023	40.969	0.004	0.004	0.000	0.000	0.000	0.000
121	A	381	VAL	0	-0.015	-0.001	42.530	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	382	PHE	0	-0.004	-0.014	44.162	0.003	0.003	0.000	0.000	0.000	0.000
123	A	383	GLU	-1	-0.736	-0.842	40.225	0.058	0.058	0.000	0.000	0.000	0.000
124	A	384	ASP	-1	-0.789	-0.887	44.327	0.041	0.041	0.000	0.000	0.000	0.000
125	A	385	MET	0	0.040	0.047	45.173	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	386	ASN	0	-0.011	-0.017	48.137	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	387	LEU	0	-0.019	-0.011	48.609	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	388	LYS	1	0.781	0.889	42.809	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	389	LYS	1	0.849	0.894	48.126	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	390	LYS	1	0.890	0.948	50.631	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	391	VAL	0	0.033	0.015	48.518	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	392	PHE	0	0.002	-0.015	43.806	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	393	ALA	0	0.048	0.045	49.834	0.000	0.000	0.000	0.000	0.000	0.000
134	A	394	GLU	-1	-0.893	-0.918	53.401	0.022	0.022	0.000	0.000	0.000	0.000
135	A	395	LEU	0	-0.010	-0.030	47.619	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	396	SER	0	-0.033	-0.030	51.344	0.000	0.000	0.000	0.000	0.000	0.000
137	A	397	ALA	0	-0.023	0.000	52.627	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	398	LEU	0	-0.054	-0.022	54.187	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	399	CYS	0	-0.097	-0.037	50.071	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	400	LYS	1	0.865	0.918	48.303	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	401	PRO	0	0.056	0.012	51.044	0.002	0.002	0.000	0.000	0.000	0.000
142	A	402	GLY	0	-0.007	0.000	48.141	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	403	ALA	0	-0.033	-0.002	46.449	0.001	0.001	0.000	0.000	0.000	0.000
144	A	404	PHE	0	0.013	-0.006	42.291	0.002	0.002	0.000	0.000	0.000	0.000
145	A	405	LEU	0	0.004	0.001	44.022	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	406	CYS	0	-0.019	-0.005	39.266	0.005	0.005	0.000	0.000	0.000	0.000
147	A	407	THR	0	-0.005	-0.012	40.443	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	408	ASN	0	-0.017	-0.014	36.689	0.005	0.005	0.000	0.000	0.000	0.000
149	A	409	THR	0	-0.022	-0.031	39.020	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	410	SER	0	-0.070	-0.061	35.839	0.004	0.004	0.000	0.000	0.000	0.000
151	A	411	ALA	0	-0.039	-0.029	36.115	0.007	0.007	0.000	0.000	0.000	0.000
152	A	412	LEU	0	-0.047	-0.012	38.753	0.001	0.001	0.000	0.000	0.000	0.000
153	A	413	ASN	0	0.055	0.017	40.651	0.006	0.006	0.000	0.000	0.000	0.000
154	A	414	VAL	0	0.060	0.023	39.047	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	415	ASP	-1	-0.792	-0.901	41.923	0.079	0.079	0.000	0.000	0.000	0.000
156	A	416	ASP	-1	-0.816	-0.871	44.155	0.057	0.057	0.000	0.000	0.000	0.000
157	A	417	ILE	0	0.005	0.018	43.168	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	418	ALA	0	0.011	0.002	44.313	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	419	SER	0	-0.067	-0.045	46.385	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	420	SER	0	-0.050	-0.022	49.378	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	421	THR	0	-0.043	-0.037	48.407	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	422	ASP	-1	-0.773	-0.862	51.266	0.037	0.037	0.000	0.000	0.000	0.000
163	A	423	ARG	1	0.750	0.859	47.840	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	424	PRO	0	0.048	0.026	46.817	0.002	0.002	0.000	0.000	0.000	0.000
165	A	425	GLN	0	0.030	0.011	44.347	0.004	0.004	0.000	0.000	0.000	0.000
166	A	426	LEU	0	-0.031	0.009	43.084	0.003	0.003	0.000	0.000	0.000	0.000
167	A	427	VAL	0	0.028	0.040	43.202	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	428	ILE	0	-0.035	0.001	35.887	0.005	0.005	0.000	0.000	0.000	0.000
169	A	429	GLY	0	0.041	0.028	37.804	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	430	THR	0	-0.039	-0.039	34.951	0.003	0.003	0.000	0.000	0.000	0.000
171	A	431	HIS	0	0.010	0.020	31.674	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	432	PHE	0	0.028	-0.017	32.301	0.004	0.004	0.000	0.000	0.000	0.000
173	A	433	PHE	0	0.023	0.029	27.794	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	434	SER	0	-0.007	-0.010	31.004	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	435	PRO	0	0.003	0.000	30.307	0.002	0.002	0.000	0.000	0.000	0.000
176	A	436	ALA	0	0.074	0.031	31.893	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	437	HIS	0	0.019	0.033	33.207	0.005	0.005	0.000	0.000	0.000	0.000
178	A	438	VAL	0	-0.056	-0.020	28.009	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	439	MET	0	-0.033	0.001	25.688	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	440	ARG	1	0.881	0.913	20.712	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	441	LEU	0	-0.031	0.028	24.986	0.005	0.005	0.000	0.000	0.000	0.000
182	A	442	LEU	0	0.002	-0.004	27.299	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	443	GLU	-1	-0.723	-0.847	28.964	0.129	0.129	0.000	0.000	0.000	0.000
184	A	444	VAL	0	-0.030	-0.025	30.565	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	445	ILE	0	0.000	0.006	32.439	0.009	0.009	0.000	0.000	0.000	0.000
186	A	446	PRO	0	-0.030	-0.022	33.986	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	447	SER	0	0.047	0.015	37.048	0.003	0.003	0.000	0.000	0.000	0.000
188	A	448	ARG	1	0.884	0.939	39.889	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	449	TYR	0	-0.003	-0.009	41.646	0.000	0.000	0.000	0.000	0.000	0.000
190	A	450	SER	0	-0.053	-0.024	39.145	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	451	SER	0	0.031	0.014	39.758	0.005	0.005	0.000	0.000	0.000	0.000
192	A	452	PRO	0	0.055	0.000	37.060	0.001	0.001	0.000	0.000	0.000	0.000
193	A	453	THR	0	0.035	0.027	36.929	0.002	0.002	0.000	0.000	0.000	0.000
194	A	454	THR	0	-0.016	-0.011	38.637	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	455	ILE	0	-0.006	0.008	33.231	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	456	ALA	0	0.015	0.009	33.753	0.000	0.000	0.000	0.000	0.000	0.000
197	A	457	THR	0	-0.008	-0.019	34.475	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	458	VAL	0	0.051	0.036	33.675	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	459	MET	0	-0.057	0.009	27.779	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	460	SER	0	-0.021	-0.016	31.075	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	461	LEU	0	-0.025	0.002	33.080	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	462	SER	0	0.005	-0.027	30.371	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	463	LYS	1	0.911	0.959	26.878	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	464	LYS	1	0.873	0.935	29.950	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	465	ILE	0	0.000	0.015	32.247	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	466	GLY	0	-0.016	0.000	28.767	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	467	LYS	1	0.761	0.882	27.788	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	468	ILE	0	-0.070	-0.036	22.533	0.003	0.003	0.000	0.000	0.000	0.000
209	A	469	GLY	0	0.065	0.033	26.554	0.003	0.003	0.000	0.000	0.000	0.000
210	A	470	VAL	0	-0.049	-0.044	24.888	0.009	0.009	0.000	0.000	0.000	0.000
211	A	471	VAL	0	-0.016	-0.003	27.478	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	472	VAL	0	-0.040	-0.014	28.080	0.016	0.016	0.000	0.000	0.000	0.000
213	A	473	GLY	0	0.009	-0.008	30.569	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	474	ASN	0	-0.025	-0.040	33.573	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	475	CYS	0	0.024	0.039	33.855	0.002	0.002	0.000	0.000	0.000	0.000
216	A	476	TYR	0	0.021	0.001	36.024	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	477	GLY	0	0.020	0.007	34.213	0.006	0.006	0.000	0.000	0.000	0.000
218	A	478	PHE	0	-0.053	-0.027	32.379	0.004	0.004	0.000	0.000	0.000	0.000
219	A	479	VAL	0	0.035	0.015	26.228	0.010	0.010	0.000	0.000	0.000	0.000
220	A	480	GLY	0	0.019	-0.024	27.109	0.008	0.008	0.000	0.000	0.000	0.000
221	A	481	ASN	0	0.010	0.013	28.187	0.006	0.006	0.000	0.000	0.000	0.000
222	A	482	ARG	1	0.695	0.799	30.794	-0.157	-0.157	0.000	0.000	0.000	0.000
223	A	483	MET	0	-0.022	-0.009	22.884	0.004	0.004	0.000	0.000	0.000	0.000
224	A	484	LEU	0	-0.007	0.004	26.733	0.004	0.004	0.000	0.000	0.000	0.000
225	A	485	ALA	0	0.009	0.018	28.559	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	486	PRO	0	-0.005	-0.002	28.581	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	487	TYR	0	0.018	0.018	22.799	0.000	0.000	0.000	0.000	0.000	0.000
228	A	488	TYR	0	0.007	-0.014	27.473	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	489	ASN	0	-0.012	0.000	30.269	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	490	GLN	0	0.037	0.023	27.855	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	491	GLY	0	0.070	0.035	29.108	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	492	PHE	0	-0.017	-0.026	29.800	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	493	PHE	0	-0.017	-0.014	32.278	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	494	LEU	0	0.017	0.014	27.120	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	495	LEU	0	-0.024	0.004	31.509	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	496	GLU	-1	-0.737	-0.799	34.089	0.075	0.075	0.000	0.000	0.000	0.000
237	A	497	GLU	-1	-0.675	-0.780	33.043	0.114	0.114	0.000	0.000	0.000	0.000
238	A	498	GLY	0	0.049	0.030	34.071	0.001	0.001	0.000	0.000	0.000	0.000
239	A	499	SER	0	-0.051	-0.015	30.284	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	500	LYS	1	0.826	0.881	31.461	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	501	PRO	0	0.018	0.007	30.674	0.006	0.006	0.000	0.000	0.000	0.000
242	A	502	GLU	-1	-0.778	-0.903	28.670	0.035	0.035	0.000	0.000	0.000	0.000
243	A	503	ASP	-1	-0.821	-0.880	27.078	0.045	0.045	0.000	0.000	0.000	0.000
244	A	504	VAL	0	0.005	-0.006	25.517	0.010	0.010	0.000	0.000	0.000	0.000
245	A	505	ASP	-1	-0.743	-0.853	24.480	0.074	0.074	0.000	0.000	0.000	0.000
246	A	506	GLY	0	0.029	0.022	23.429	0.003	0.003	0.000	0.000	0.000	0.000
247	A	507	VAL	0	-0.015	-0.003	20.645	0.000	0.000	0.000	0.000	0.000	0.000
248	A	508	LEU	0	0.016	-0.001	19.615	0.025	0.025	0.000	0.000	0.000	0.000
249	A	509	GLU	-1	-0.775	-0.863	19.186	0.037	0.037	0.000	0.000	0.000	0.000
250	A	510	GLU	-1	-0.880	-0.903	16.709	0.058	0.058	0.000	0.000	0.000	0.000
251	A	511	PHE	0	-0.022	-0.012	13.822	0.008	0.008	0.000	0.000	0.000	0.000
252	A	512	GLY	0	-0.026	-0.041	14.353	0.051	0.051	0.000	0.000	0.000	0.000
253	A	513	PHE	0	-0.025	-0.009	16.239	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	514	LYS	1	0.900	0.950	19.371	0.004	0.004	0.000	0.000	0.000	0.000
255	A	515	MET	0	-0.065	-0.025	21.372	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	516	GLY	0	0.021	0.022	24.118	0.016	0.016	0.000	0.000	0.000	0.000
257	A	517	PRO	0	0.022	0.010	25.007	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	518	PHE	0	-0.014	-0.015	27.713	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	519	ARG	1	0.820	0.877	25.224	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	520	VAL	0	0.003	-0.005	26.690	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	521	SER	0	-0.019	-0.003	29.857	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	522	ASP	-1	-0.682	-0.843	32.838	0.029	0.029	0.000	0.000	0.000	0.000
263	A	523	LEU	0	-0.054	-0.025	30.971	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	524	ALA	0	-0.040	-0.006	33.537	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	525	GLY	0	-0.015	-0.012	35.298	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	526	LEU	0	-0.026	-0.015	35.986	0.005	0.005	0.000	0.000	0.000	0.000
267	A	527	ASP	-1	-0.767	-0.881	38.807	0.038	0.038	0.000	0.000	0.000	0.000
268	A	528	VAL	0	-0.020	-0.002	38.200	0.001	0.001	0.000	0.000	0.000	0.000
269	A	529	GLY	0	0.023	0.010	37.961	0.003	0.003	0.000	0.000	0.000	0.000
270	A	530	TRP	0	0.019	-0.004	38.731	0.001	0.001	0.000	0.000	0.000	0.000
271	A	531	LYS	1	0.932	0.962	42.083	-0.041	-0.041	0.000	0.000	0.000	0.000
272	A	532	ILE	0	-0.031	-0.007	38.221	0.000	0.000	0.000	0.000	0.000	0.000
273	A	533	ARG	1	0.881	0.922	37.956	-0.066	-0.066	0.000	0.000	0.000	0.000
274	A	534	LYS	1	0.821	0.932	42.410	-0.041	-0.041	0.000	0.000	0.000	0.000
275	A	535	GLY	0	-0.013	0.000	45.496	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	536	GLN	0	-0.033	-0.027	39.260	0.000	0.000	0.000	0.000	0.000	0.000
277	A	537	GLY	0	0.012	0.019	44.990	0.002	0.002	0.000	0.000	0.000	0.000
278	A	538	LEU	0	-0.034	-0.020	40.754	0.000	0.000	0.000	0.000	0.000	0.000
279	A	539	THR	0	-0.054	-0.049	44.375	0.000	0.000	0.000	0.000	0.000	0.000
280	A	540	GLY	0	0.010	0.031	46.443	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	541	PRO	0	0.009	-0.013	48.925	0.001	0.001	0.000	0.000	0.000	0.000
282	A	542	SER	0	-0.025	-0.017	49.912	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	543	LEU	0	0.023	0.034	47.281	0.002	0.002	0.000	0.000	0.000	0.000
284	A	544	PRO	0	0.036	0.013	49.476	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	545	PRO	0	0.039	0.020	51.969	0.002	0.002	0.000	0.000	0.000	0.000
286	A	546	GLY	0	0.021	0.025	53.629	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	547	THR	0	-0.078	-0.047	47.110	0.003	0.003	0.000	0.000	0.000	0.000
288	A	548	PRO	0	0.020	0.009	46.437	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	549	VAL	0	0.042	0.029	45.594	0.003	0.003	0.000	0.000	0.000	0.000
290	A	550	ARG	1	0.876	0.915	38.794	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	551	LYS	1	0.879	0.951	40.918	-0.091	-0.091	0.000	0.000	0.000	0.000
292	A	552	ARG	1	0.831	0.907	42.462	-0.072	-0.072	0.000	0.000	0.000	0.000
293	A	553	GLY	0	0.045	0.023	42.152	0.003	0.003	0.000	0.000	0.000	0.000
294	A	554	ASN	0	0.032	0.013	39.968	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	555	SER	0	-0.021	-0.024	37.406	0.007	0.007	0.000	0.000	0.000	0.000
296	A	556	ARG	1	0.770	0.874	34.775	-0.113	-0.113	0.000	0.000	0.000	0.000
297	A	557	TYR	0	-0.059	-0.067	38.131	0.006	0.006	0.000	0.000	0.000	0.000
298	A	558	SER	0	0.026	-0.009	37.212	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	559	PRO	0	0.026	0.025	39.182	0.000	0.000	0.000	0.000	0.000	0.000
300	A	560	LEU	0	-0.006	0.020	37.079	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	561	GLY	0	0.055	0.012	38.483	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	562	ASP	-1	-0.763	-0.833	39.214	0.060	0.060	0.000	0.000	0.000	0.000
303	A	563	MET	0	0.055	0.020	42.886	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	564	LEU	0	-0.022	0.004	38.522	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	565	CYS	0	-0.063	-0.030	41.681	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	566	GLU	-1	-0.845	-0.931	44.376	0.042	0.042	0.000	0.000	0.000	0.000
307	A	567	ALA	0	-0.039	-0.005	45.467	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	568	GLY	0	0.007	0.003	46.826	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	569	ARG	1	0.731	0.863	39.860	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	570	PHE	0	-0.006	-0.022	41.247	0.003	0.003	0.000	0.000	0.000	0.000
311	A	571	GLY	0	0.045	0.025	38.188	0.003	0.003	0.000	0.000	0.000	0.000
312	A	572	GLN	0	-0.023	-0.012	35.530	0.000	0.000	0.000	0.000	0.000	0.000
313	A	573	LYS	1	0.832	0.904	37.926	-0.034	-0.034	0.000	0.000	0.000	0.000
314	A	574	THR	0	-0.011	-0.005	40.851	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	575	GLY	0	-0.012	0.007	40.725	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	576	LYS	1	0.808	0.868	40.604	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	577	GLY	0	0.039	0.030	38.050	0.001	0.001	0.000	0.000	0.000	0.000
318	A	578	TRP	0	0.017	0.012	34.571	0.000	0.000	0.000	0.000	0.000	0.000
319	A	579	TYR	0	-0.098	-0.079	29.321	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	580	GLN	0	-0.024	-0.004	36.130	0.001	0.001	0.000	0.000	0.000	0.000
321	A	581	TYR	0	-0.033	-0.050	34.006	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	582	ASP	-1	-0.777	-0.873	38.019	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	583	LYS	1	0.884	0.928	40.357	0.015	0.015	0.000	0.000	0.000	0.000
324	A	584	PRO	0	0.031	0.012	41.256	0.001	0.001	0.000	0.000	0.000	0.000
325	A	585	LEU	0	-0.029	-0.007	39.729	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	586	GLY	0	0.001	0.019	38.817	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	587	ARG	1	0.904	0.926	31.181	0.035	0.035	0.000	0.000	0.000	0.000
328	A	588	ILE	0	-0.051	-0.023	33.248	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	589	HIS	0	-0.005	0.019	29.627	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	590	LYS	1	0.903	0.941	32.318	0.014	0.014	0.000	0.000	0.000	0.000
331	A	591	PRO	0	0.099	0.049	32.823	0.004	0.004	0.000	0.000	0.000	0.000
332	A	592	ASP	-1	-0.711	-0.834	35.410	0.009	0.009	0.000	0.000	0.000	0.000
333	A	593	PRO	0	0.056	0.026	39.115	0.004	0.004	0.000	0.000	0.000	0.000
334	A	594	TRP	0	0.033	0.029	41.646	0.003	0.003	0.000	0.000	0.000	0.000
335	A	595	LEU	0	0.001	0.007	36.313	0.003	0.003	0.000	0.000	0.000	0.000
336	A	596	SER	0	0.002	0.000	38.834	0.004	0.004	0.000	0.000	0.000	0.000
337	A	597	THR	0	-0.030	-0.005	40.121	0.002	0.002	0.000	0.000	0.000	0.000
338	A	598	PHE	0	0.017	0.007	40.049	0.002	0.002	0.000	0.000	0.000	0.000
339	A	599	LEU	0	-0.007	-0.014	36.035	0.003	0.003	0.000	0.000	0.000	0.000
340	A	600	SER	0	-0.018	-0.015	40.611	0.003	0.003	0.000	0.000	0.000	0.000
341	A	601	GLN	0	0.012	-0.001	42.756	0.001	0.001	0.000	0.000	0.000	0.000
342	A	602	TYR	0	0.005	-0.025	40.255	0.000	0.000	0.000	0.000	0.000	0.000
343	A	603	ARG	1	0.768	0.883	35.688	-0.055	-0.055	0.000	0.000	0.000	0.000
344	A	604	GLU	-1	-0.794	-0.884	42.686	0.044	0.044	0.000	0.000	0.000	0.000
345	A	605	VAL	0	-0.043	-0.015	46.120	0.000	0.000	0.000	0.000	0.000	0.000
346	A	606	HIS	0	-0.097	-0.065	44.131	0.001	0.001	0.000	0.000	0.000	0.000
347	A	607	HIS	1	0.808	0.898	45.295	-0.043	-0.043	0.000	0.000	0.000	0.000
348	A	608	ILE	0	-0.048	-0.009	38.992	0.003	0.003	0.000	0.000	0.000	0.000
349	A	609	GLU	-1	-0.898	-0.938	39.640	0.073	0.073	0.000	0.000	0.000	0.000
350	A	610	GLN	0	-0.067	-0.048	37.220	0.001	0.001	0.000	0.000	0.000	0.000
351	A	611	ARG	1	0.841	0.880	30.789	-0.114	-0.114	0.000	0.000	0.000	0.000
352	A	612	THR	0	0.019	0.007	29.902	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	613	ILE	0	-0.047	-0.012	27.620	0.009	0.009	0.000	0.000	0.000	0.000
354	A	614	SER	0	0.037	0.030	24.604	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	615	LYS	1	0.893	0.905	18.542	-0.084	-0.084	0.000	0.000	0.000	0.000
356	A	616	GLU	-1	-0.810	-0.896	20.284	0.261	0.261	0.000	0.000	0.000	0.000
357	A	617	GLU	-1	-0.754	-0.863	21.650	0.165	0.165	0.000	0.000	0.000	0.000
358	A	618	ILE	0	0.041	0.008	24.091	0.005	0.005	0.000	0.000	0.000	0.000
359	A	619	LEU	0	0.002	0.005	16.774	0.004	0.004	0.000	0.000	0.000	0.000
360	A	620	GLU	-1	-0.759	-0.837	18.915	0.379	0.379	0.000	0.000	0.000	0.000
361	A	621	ARG	1	0.774	0.875	21.571	-0.138	-0.138	0.000	0.000	0.000	0.000
362	A	622	CYS	0	-0.023	0.016	23.281	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	623	LEU	0	-0.026	-0.020	17.094	0.004	0.004	0.000	0.000	0.000	0.000
364	A	624	TYR	0	0.005	-0.037	17.572	0.035	0.035	0.000	0.000	0.000	0.000
365	A	625	SER	0	-0.002	-0.004	22.416	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	626	LEU	0	-0.021	0.003	21.297	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	627	ILE	0	-0.027	-0.018	18.143	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	628	ASN	0	0.008	-0.006	22.337	0.022	0.022	0.000	0.000	0.000	0.000
369	A	629	GLU	-1	-0.743	-0.847	25.291	0.167	0.167	0.000	0.000	0.000	0.000
370	A	630	ALA	0	-0.020	-0.016	23.006	-0.009	-0.009	0.000	0.000	0.000	0.000
371	A	631	PHE	0	0.035	-0.006	19.724	0.003	0.003	0.000	0.000	0.000	0.000
372	A	632	ARG	1	0.811	0.931	25.402	-0.196	-0.196	0.000	0.000	0.000	0.000
373	A	633	ILE	0	0.000	-0.003	27.209	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	634	LEU	0	-0.077	-0.040	22.744	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	635	GLU	-1	-0.739	-0.829	27.262	0.225	0.225	0.000	0.000	0.000	0.000
376	A	636	GLU	-1	-0.815	-0.874	29.894	0.149	0.149	0.000	0.000	0.000	0.000
377	A	637	GLY	0	-0.012	-0.002	30.164	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	638	MET	0	-0.053	-0.011	30.978	-0.013	-0.013	0.000	0.000	0.000	0.000
379	A	639	ALA	0	0.038	0.009	25.844	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	640	ALA	0	0.019	0.020	27.141	0.010	0.010	0.000	0.000	0.000	0.000
381	A	641	ARG	1	0.814	0.899	20.963	-0.260	-0.260	0.000	0.000	0.000	0.000
382	A	642	PRO	0	0.091	0.056	19.183	-0.022	-0.022	0.000	0.000	0.000	0.000
383	A	643	GLU	-1	-0.753	-0.879	17.129	0.333	0.333	0.000	0.000	0.000	0.000
384	A	644	HIS	0	-0.020	-0.010	19.094	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	645	ILE	0	0.068	0.033	21.637	-0.025	-0.025	0.000	0.000	0.000	0.000
386	A	646	ASP	-1	-0.740	-0.840	16.426	0.456	0.456	0.000	0.000	0.000	0.000
387	A	647	VAL	0	-0.078	-0.028	19.075	-0.031	-0.031	0.000	0.000	0.000	0.000
388	A	648	ILE	0	0.026	0.006	20.850	-0.025	-0.025	0.000	0.000	0.000	0.000
389	A	649	TYR	0	0.019	-0.020	20.213	-0.015	-0.015	0.000	0.000	0.000	0.000
390	A	650	LEU	0	-0.069	-0.019	15.068	-0.021	-0.021	0.000	0.000	0.000	0.000
391	A	651	HIS	0	-0.034	-0.027	18.500	-0.049	-0.049	0.000	0.000	0.000	0.000
392	A	652	GLY	0	0.001	-0.006	22.345	-0.018	-0.018	0.000	0.000	0.000	0.000
393	A	653	TYR	0	-0.033	-0.014	23.205	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	654	GLY	0	-0.018	0.003	20.708	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	655	TRP	0	0.068	0.034	14.335	-0.027	-0.027	0.000	0.000	0.000	0.000
396	A	656	PRO	0	0.011	0.026	13.244	-0.028	-0.028	0.000	0.000	0.000	0.000
397	A	657	ARG	1	0.981	0.981	12.154	0.329	0.329	0.000	0.000	0.000	0.000
398	A	658	HIS	0	-0.026	-0.018	9.052	0.103	0.103	0.000	0.000	0.000	0.000
399	A	659	LYS	1	0.910	0.953	8.681	-0.193	-0.193	0.000	0.000	0.000	0.000
400	A	660	GLY	0	-0.005	0.014	10.933	0.057	0.057	0.000	0.000	0.000	0.000
401	A	661	GLY	0	0.006	-0.026	12.216	-0.096	-0.096	0.000	0.000	0.000	0.000
402	A	662	PRO	0	0.017	0.021	15.228	0.075	0.075	0.000	0.000	0.000	0.000
403	A	663	MET	0	-0.027	0.011	17.133	0.033	0.033	0.000	0.000	0.000	0.000
404	A	664	PHE	0	0.023	-0.002	7.872	0.095	0.095	0.000	0.000	0.000	0.000
405	A	665	TYR	0	-0.003	-0.003	11.933	0.158	0.158	0.000	0.000	0.000	0.000
406	A	666	ALA	0	0.053	0.023	13.304	0.079	0.079	0.000	0.000	0.000	0.000
407	A	667	ALA	0	-0.002	-0.008	12.800	0.012	0.012	0.000	0.000	0.000	0.000
408	A	668	SER	0	-0.153	-0.076	8.755	0.097	0.097	0.000	0.000	0.000	0.000
409	A	669	VAL	0	-0.019	-0.009	10.264	0.121	0.121	0.000	0.000	0.000	0.000
410	A	670	GLY	0	0.049	0.043	12.940	-0.030	-0.030	0.000	0.000	0.000	0.000
411	A	671	LEU	0	0.016	-0.010	14.432	-0.093	-0.093	0.000	0.000	0.000	0.000
412	A	672	PRO	0	0.048	0.018	17.016	-0.056	-0.056	0.000	0.000	0.000	0.000
413	A	673	THR	0	0.040	0.018	16.829	-0.034	-0.034	0.000	0.000	0.000	0.000
414	A	674	VAL	0	-0.064	-0.019	17.056	-0.048	-0.048	0.000	0.000	0.000	0.000
415	A	675	LEU	0	0.037	0.017	19.645	-0.049	-0.049	0.000	0.000	0.000	0.000
416	A	676	GLU	-1	-0.896	-0.938	20.555	0.365	0.365	0.000	0.000	0.000	0.000
417	A	677	LYS	1	0.772	0.858	19.160	-0.395	-0.395	0.000	0.000	0.000	0.000
418	A	678	LEU	0	-0.016	-0.006	23.060	-0.030	-0.030	0.000	0.000	0.000	0.000
419	A	679	GLN	0	0.004	-0.001	25.329	-0.037	-0.037	0.000	0.000	0.000	0.000
420	A	680	LYS	1	0.779	0.901	23.629	-0.254	-0.254	0.000	0.000	0.000	0.000
421	A	681	TYR	0	0.006	-0.040	22.607	-0.030	-0.030	0.000	0.000	0.000	0.000
422	A	682	TYR	0	-0.023	-0.022	28.487	-0.017	-0.017	0.000	0.000	0.000	0.000
423	A	683	ARG	1	0.927	0.956	29.012	-0.186	-0.186	0.000	0.000	0.000	0.000
424	A	684	GLN	0	-0.040	-0.018	28.922	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	685	ASN	0	-0.044	-0.024	31.343	-0.018	-0.018	0.000	0.000	0.000	0.000
426	A	686	PRO	0	0.057	0.044	34.284	0.004	0.004	0.000	0.000	0.000	0.000
427	A	687	ASP	-1	-0.900	-0.954	36.168	0.106	0.106	0.000	0.000	0.000	0.000
428	A	688	ILE	0	-0.010	-0.010	32.595	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	689	PRO	0	0.040	0.027	33.421	0.011	0.011	0.000	0.000	0.000	0.000
430	A	690	GLN	0	-0.078	-0.063	28.320	0.007	0.007	0.000	0.000	0.000	0.000
431	A	691	LEU	0	0.011	-0.007	27.355	0.015	0.015	0.000	0.000	0.000	0.000
432	A	692	GLU	-1	-0.776	-0.839	28.768	0.187	0.187	0.000	0.000	0.000	0.000
433	A	693	PRO	0	-0.050	-0.021	26.378	0.002	0.002	0.000	0.000	0.000	0.000
434	A	694	SER	0	-0.008	-0.012	27.013	-0.016	-0.016	0.000	0.000	0.000	0.000
435	A	695	ASP	-1	-0.811	-0.912	27.517	0.226	0.226	0.000	0.000	0.000	0.000
436	A	696	TYR	0	-0.003	-0.007	22.667	0.029	0.029	0.000	0.000	0.000	0.000
437	A	697	LEU	0	-0.028	-0.006	21.065	0.024	0.024	0.000	0.000	0.000	0.000
438	A	698	ARG	1	0.817	0.879	23.940	-0.189	-0.189	0.000	0.000	0.000	0.000
439	A	699	ARG	1	0.787	0.851	26.152	-0.232	-0.232	0.000	0.000	0.000	0.000
440	A	700	LEU	0	0.008	0.004	20.643	0.012	0.012	0.000	0.000	0.000	0.000
441	A	701	VAL	0	-0.053	-0.025	20.741	0.033	0.033	0.000	0.000	0.000	0.000
442	A	702	ALA	0	-0.018	-0.004	22.541	0.011	0.011	0.000	0.000	0.000	0.000
443	A	703	GLN	0	-0.076	-0.039	23.798	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	704	GLY	0	0.024	0.011	21.262	0.021	0.021	0.000	0.000	0.000	0.000
445	A	705	SER	0	-0.068	-0.039	17.384	0.058	0.058	0.000	0.000	0.000	0.000
446	A	706	PRO	0	0.015	0.033	16.845	0.097	0.097	0.000	0.000	0.000	0.000
447	A	707	PRO	0	-0.008	-0.022	13.490	0.055	0.055	0.000	0.000	0.000	0.000
448	A	708	LEU	0	0.001	-0.003	14.009	-0.090	-0.090	0.000	0.000	0.000	0.000
449	A	709	LYS	1	0.796	0.890	13.173	-0.868	-0.868	0.000	0.000	0.000	0.000
450	A	710	GLU	-1	-0.780	-0.889	16.646	0.612	0.612	0.000	0.000	0.000	0.000
451	A	711	TRP	0	0.025	-0.001	16.619	-0.060	-0.060	0.000	0.000	0.000	0.000
452	A	712	GLN	0	0.030	0.007	21.327	-0.008	-0.008	0.000	0.000	0.000	0.000
453	A	713	SER	0	-0.031	-0.020	22.904	-0.018	-0.018	0.000	0.000	0.000	0.000
454	A	714	LEU	0	-0.004	0.006	21.577	-0.012	-0.012	0.000	0.000	0.000	0.000
455	A	715	ALA	0	0.006	0.005	24.610	-0.011	-0.011	0.000	0.000	0.000	0.000
456	A	716	GLY	0	0.011	0.027	26.388	-0.011	-0.011	0.000	0.000	0.000	0.000
457	A	717	PRO	0	-0.020	0.012	27.675	-0.008	-0.008	0.000	0.000	0.000	0.000
458	A	718	HIS	0	0.055	-0.023	30.270	0.008	0.008	0.000	0.000	0.000	0.000
459	A	719	GLY	0	-0.080	0.009	30.047	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:261:SER)