FMO DATABASE

FMODB ID: N2NZQ

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	OptHSide
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	-8640760.580921
FMO2-HF: Nuclear repulsion	8464406.519932
FMO2-HF: Total energy	-176354.060989
FMO2-MP2: Total energy	-176872.751574

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.
-24.185	-17.519	5.663	-5.05	-7.276	0.039

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 : 0.070 / q_NPA : 0.027

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	0.064	0.029	2.634	-4.223	-1.694	0.758	-1.311	-1.976	0.010
4	A	264	ALA	0	0.000	-0.002	2.349	-7.644	-5.492	3.184	-2.282	-3.053	0.016
5	A	265	LYS	1	0.939	0.967	2.514	-11.572	-9.718	1.722	-1.448	-2.127	0.013
6	A	266	ALA	0	0.047	0.035	5.240	-0.377	-0.246	-0.001	-0.009	-0.120	0.000
7	A	267	LEU	0	-0.016	-0.005	6.278	-0.314	-0.314	0.000	0.000	0.000	0.000
8	A	268	GLN	0	0.017	0.018	7.443	-0.188	-0.188	0.000	0.000	0.000	0.000
9	A	269	TYR	0	-0.089	-0.080	9.033	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	270	ALA	0	0.032	0.006	11.028	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	271	PHE	0	-0.076	-0.038	10.984	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	272	PHE	0	0.006	-0.006	12.590	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	273	ALA	0	0.068	0.057	15.076	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	274	GLU	-1	-0.761	-0.854	16.459	0.040	0.040	0.000	0.000	0.000	0.000
15	A	275	LYS	1	0.862	0.904	18.497	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	276	SER	0	-0.051	-0.039	18.407	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	277	ALA	0	0.051	0.023	20.333	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	278	ASN	0	-0.036	-0.026	23.267	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	279	LYS	1	0.902	0.965	19.125	-0.227	-0.227	0.000	0.000	0.000	0.000
20	A	280	TRP	0	0.051	0.033	25.172	0.016	0.016	0.000	0.000	0.000	0.000
21	A	281	SER	0	0.017	-0.013	27.829	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	282	THR	0	0.015	0.016	30.150	0.004	0.004	0.000	0.000	0.000	0.000
23	A	283	PRO	0	0.092	0.039	32.508	0.000	0.000	0.000	0.000	0.000	0.000
24	A	284	SER	0	-0.059	-0.020	33.883	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	285	GLY	0	0.055	0.026	33.923	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	286	ALA	0	-0.034	-0.004	34.752	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	287	SER	0	0.022	-0.014	30.027	0.010	0.010	0.000	0.000	0.000	0.000
28	A	288	TRP	0	-0.015	0.003	25.198	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	289	LYS	1	0.920	0.957	27.557	-0.148	-0.148	0.000	0.000	0.000	0.000
30	A	290	THR	0	0.019	-0.002	30.873	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	291	ALA	0	-0.048	0.013	33.861	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	292	SER	0	0.046	0.014	34.485	0.000	0.000	0.000	0.000	0.000	0.000
33	A	293	ALA	0	-0.069	-0.043	34.962	0.000	0.000	0.000	0.000	0.000	0.000
34	A	294	GLN	0	0.029	0.008	36.933	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	295	PRO	0	-0.023	-0.019	39.296	0.000	0.000	0.000	0.000	0.000	0.000
36	A	296	VAL	0	-0.001	0.004	39.181	0.001	0.001	0.000	0.000	0.000	0.000
37	A	297	SER	0	-0.082	-0.035	40.180	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	298	SER	0	-0.022	-0.032	42.630	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	299	VAL	0	0.004	-0.017	39.756	0.003	0.003	0.000	0.000	0.000	0.000
40	A	300	GLY	0	0.025	0.003	43.175	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	301	VAL	0	-0.042	-0.016	41.061	0.003	0.003	0.000	0.000	0.000	0.000
42	A	302	LEU	0	0.039	0.028	43.831	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	303	GLY	0	0.025	0.023	44.791	0.003	0.003	0.000	0.000	0.000	0.000
44	A	304	LEU	0	-0.057	-0.041	43.399	0.000	0.000	0.000	0.000	0.000	0.000
45	A	305	GLY	0	0.096	0.042	42.905	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	306	THR	0	-0.042	-0.042	37.457	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	307	MET	0	0.023	0.026	34.063	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	308	GLY	0	0.111	0.049	38.015	0.000	0.000	0.000	0.000	0.000	0.000
49	A	309	ARG	1	0.869	0.935	40.044	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	310	GLY	0	0.022	0.018	35.982	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	311	ILE	0	0.004	0.001	36.105	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	312	ALA	0	0.021	0.006	37.311	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	313	ILE	0	-0.021	-0.019	36.039	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	314	SER	0	-0.011	-0.020	34.006	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	315	PHE	0	0.027	0.004	35.485	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	316	ALA	0	-0.006	-0.005	37.890	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	317	ARG	1	0.753	0.823	32.146	0.006	0.006	0.000	0.000	0.000	0.000
58	A	318	VAL	0	-0.030	-0.006	33.444	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	319	GLY	0	-0.031	-0.001	36.737	0.001	0.001	0.000	0.000	0.000	0.000
60	A	320	ILE	0	0.004	0.007	37.205	0.001	0.001	0.000	0.000	0.000	0.000
61	A	321	SER	0	-0.030	-0.030	40.960	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	322	VAL	0	-0.015	-0.002	41.372	0.003	0.003	0.000	0.000	0.000	0.000
63	A	323	VAL	0	-0.026	-0.009	44.456	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	324	ALA	0	0.004	0.006	44.880	0.003	0.003	0.000	0.000	0.000	0.000
65	A	325	VAL	0	0.000	-0.021	46.483	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	326	GLU	-1	-0.826	-0.916	47.331	0.022	0.022	0.000	0.000	0.000	0.000
67	A	327	SER	0	0.038	0.024	49.492	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	328	ASP	-1	-0.829	-0.916	50.829	0.012	0.012	0.000	0.000	0.000	0.000
69	A	329	PRO	0	0.051	0.021	51.807	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	330	LYS	1	0.979	1.000	50.557	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	331	GLN	0	0.010	0.004	45.695	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	332	LEU	0	0.006	0.008	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	333	ASP	-1	-0.876	-0.918	49.164	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	334	ALA	0	0.005	-0.004	46.815	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	335	ALA	0	-0.017	-0.022	44.739	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	336	LYS	1	0.940	0.981	44.872	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	337	LYS	1	0.881	0.932	46.279	0.001	0.001	0.000	0.000	0.000	0.000
78	A	338	ILE	0	-0.012	0.001	40.649	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	339	ILE	0	-0.025	-0.002	41.228	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	340	THR	0	-0.018	-0.017	41.652	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	341	PHE	0	0.040	0.030	39.921	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	342	THR	0	-0.054	-0.038	36.661	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	343	LEU	0	0.005	-0.005	38.309	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	344	GLU	-1	-0.884	-0.939	39.866	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	345	LYS	1	0.918	0.977	34.868	0.027	0.027	0.000	0.000	0.000	0.000
86	A	346	GLU	-1	-0.854	-0.910	34.378	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	347	ALA	0	0.032	0.027	36.546	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	348	SER	0	-0.012	-0.020	39.166	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	349	ARG	1	0.860	0.929	32.438	0.061	0.061	0.000	0.000	0.000	0.000
90	A	350	ALA	0	0.023	0.004	34.854	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	351	HIS	0	0.031	0.024	35.878	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	352	GLN	0	-0.028	-0.007	36.701	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	353	ASN	0	-0.079	-0.052	30.990	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	354	GLY	0	0.020	0.027	34.511	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	355	GLN	0	-0.068	-0.034	32.781	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	356	ALA	0	0.008	0.005	36.161	0.003	0.003	0.000	0.000	0.000	0.000
97	A	357	SER	0	0.003	-0.006	37.480	0.002	0.002	0.000	0.000	0.000	0.000
98	A	358	ALA	0	-0.004	0.001	39.460	0.001	0.001	0.000	0.000	0.000	0.000
99	A	359	LYS	1	0.989	0.990	41.670	0.015	0.015	0.000	0.000	0.000	0.000
100	A	360	PRO	0	0.024	0.012	41.237	0.002	0.002	0.000	0.000	0.000	0.000
101	A	361	LYS	1	0.881	0.957	43.081	0.003	0.003	0.000	0.000	0.000	0.000
102	A	362	LEU	0	0.013	0.011	43.743	0.002	0.002	0.000	0.000	0.000	0.000
103	A	363	ARG	1	0.827	0.913	46.179	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	364	PHE	0	0.039	0.005	45.728	0.002	0.002	0.000	0.000	0.000	0.000
105	A	365	SER	0	0.011	0.001	50.192	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	366	SER	0	0.033	0.024	51.526	0.001	0.001	0.000	0.000	0.000	0.000
107	A	367	SER	0	-0.010	-0.015	53.991	0.002	0.002	0.000	0.000	0.000	0.000
108	A	368	THR	0	0.058	-0.023	51.302	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	369	LYS	1	1.024	1.015	52.893	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	370	GLU	-1	-0.869	-0.906	52.949	0.010	0.010	0.000	0.000	0.000	0.000
111	A	371	LEU	0	-0.037	-0.015	47.919	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	372	SER	0	0.034	0.018	50.454	0.001	0.001	0.000	0.000	0.000	0.000
113	A	373	THR	0	-0.002	-0.004	51.383	0.001	0.001	0.000	0.000	0.000	0.000
114	A	374	VAL	0	-0.015	0.004	45.927	0.000	0.000	0.000	0.000	0.000	0.000
115	A	375	ASP	-1	-0.759	-0.849	43.592	0.020	0.020	0.000	0.000	0.000	0.000
116	A	376	LEU	0	-0.021	-0.005	38.986	0.003	0.003	0.000	0.000	0.000	0.000
117	A	377	VAL	0	0.018	0.013	43.393	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	378	VAL	0	-0.012	-0.004	38.405	0.004	0.004	0.000	0.000	0.000	0.000
119	A	379	GLU	-1	-0.714	-0.820	41.557	0.039	0.039	0.000	0.000	0.000	0.000
120	A	380	ALA	0	-0.041	-0.038	40.399	0.004	0.004	0.000	0.000	0.000	0.000
121	A	381	VAL	0	-0.020	-0.011	42.146	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	382	PHE	0	0.008	-0.006	43.907	0.003	0.003	0.000	0.000	0.000	0.000
123	A	383	GLU	-1	-0.729	-0.832	39.860	0.057	0.057	0.000	0.000	0.000	0.000
124	A	384	ASP	-1	-0.757	-0.882	43.778	0.039	0.039	0.000	0.000	0.000	0.000
125	A	385	MET	0	0.020	0.035	44.847	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	386	ASN	0	0.007	0.001	47.658	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	387	LEU	0	-0.006	-0.002	48.334	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	388	LYS	1	0.790	0.909	42.284	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	389	LYS	1	0.869	0.922	47.858	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	390	LYS	1	0.905	0.949	50.272	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	391	VAL	0	0.010	0.005	48.263	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	392	PHE	0	0.010	-0.025	43.436	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	393	ALA	0	0.024	0.049	49.362	0.000	0.000	0.000	0.000	0.000	0.000
134	A	394	GLU	-1	-0.883	-0.913	52.849	0.022	0.022	0.000	0.000	0.000	0.000
135	A	395	LEU	0	-0.024	-0.039	47.134	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	396	SER	0	-0.049	-0.044	50.575	0.000	0.000	0.000	0.000	0.000	0.000
137	A	397	ALA	0	0.007	0.020	51.797	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	398	LEU	0	-0.059	-0.031	53.700	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	399	CYS	0	-0.080	-0.034	49.597	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	400	LYS	1	0.881	0.951	47.791	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	401	PRO	0	0.070	0.026	50.426	0.002	0.002	0.000	0.000	0.000	0.000
142	A	402	GLY	0	-0.008	-0.006	47.644	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	403	ALA	0	-0.050	-0.011	45.851	0.001	0.001	0.000	0.000	0.000	0.000
144	A	404	PHE	0	0.014	-0.013	41.597	0.002	0.002	0.000	0.000	0.000	0.000
145	A	405	LEU	0	-0.004	0.009	43.539	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	406	CYS	0	-0.013	-0.012	38.842	0.004	0.004	0.000	0.000	0.000	0.000
147	A	407	THR	0	-0.012	-0.008	40.304	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	408	ASN	0	0.007	-0.016	36.356	0.006	0.006	0.000	0.000	0.000	0.000
149	A	409	THR	0	-0.090	-0.056	37.821	0.002	0.002	0.000	0.000	0.000	0.000
150	A	410	SER	0	-0.022	-0.037	35.525	0.004	0.004	0.000	0.000	0.000	0.000
151	A	411	ALA	0	-0.051	-0.036	36.181	0.006	0.006	0.000	0.000	0.000	0.000
152	A	412	LEU	0	-0.053	-0.021	38.740	0.000	0.000	0.000	0.000	0.000	0.000
153	A	413	ASN	0	0.067	0.031	40.105	0.006	0.006	0.000	0.000	0.000	0.000
154	A	414	VAL	0	0.073	0.018	38.741	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	415	ASP	-1	-0.811	-0.910	41.542	0.071	0.071	0.000	0.000	0.000	0.000
156	A	416	ASP	-1	-0.820	-0.887	43.735	0.053	0.053	0.000	0.000	0.000	0.000
157	A	417	ILE	0	-0.007	-0.001	42.925	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	418	ALA	0	0.015	0.011	44.064	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	419	SER	0	-0.078	-0.021	46.133	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	420	SER	0	-0.029	-0.016	49.077	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	421	THR	0	-0.057	-0.043	47.853	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	422	ASP	-1	-0.844	-0.914	50.649	0.034	0.034	0.000	0.000	0.000	0.000
163	A	423	ARG	1	0.798	0.858	47.687	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	424	PRO	0	0.044	0.036	46.290	0.002	0.002	0.000	0.000	0.000	0.000
165	A	425	GLN	0	0.052	0.016	43.851	0.003	0.003	0.000	0.000	0.000	0.000
166	A	426	LEU	0	-0.061	0.012	42.647	0.003	0.003	0.000	0.000	0.000	0.000
167	A	427	VAL	0	0.023	0.036	42.853	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	428	ILE	0	-0.036	-0.003	35.517	0.004	0.004	0.000	0.000	0.000	0.000
169	A	429	GLY	0	0.049	0.040	37.551	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	430	THR	0	-0.053	-0.050	34.624	0.003	0.003	0.000	0.000	0.000	0.000
171	A	431	HIS	0	-0.030	0.007	31.472	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	432	PHE	0	0.035	-0.013	31.916	0.005	0.005	0.000	0.000	0.000	0.000
173	A	433	PHE	0	0.033	0.030	27.487	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	434	SER	0	-0.014	0.002	30.642	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	435	PRO	0	0.028	-0.005	29.766	0.004	0.004	0.000	0.000	0.000	0.000
176	A	436	ALA	0	0.084	0.047	31.233	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	437	HIS	0	0.017	0.028	32.796	0.004	0.004	0.000	0.000	0.000	0.000
178	A	438	VAL	0	-0.069	-0.031	27.554	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	439	MET	0	-0.031	-0.005	25.177	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	440	ARG	1	0.885	0.924	20.709	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	441	LEU	0	-0.041	0.040	24.285	0.003	0.003	0.000	0.000	0.000	0.000
182	A	442	LEU	0	-0.015	-0.009	26.902	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	443	GLU	-1	-0.709	-0.847	28.658	0.126	0.126	0.000	0.000	0.000	0.000
184	A	444	VAL	0	-0.007	-0.017	30.306	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	445	ILE	0	-0.009	0.007	32.174	0.007	0.007	0.000	0.000	0.000	0.000
186	A	446	PRO	0	-0.007	-0.003	33.625	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	447	SER	0	0.038	0.016	36.817	0.003	0.003	0.000	0.000	0.000	0.000
188	A	448	ARG	1	0.865	0.926	39.499	-0.067	-0.067	0.000	0.000	0.000	0.000
189	A	449	TYR	0	0.005	-0.012	41.254	0.000	0.000	0.000	0.000	0.000	0.000
190	A	450	SER	0	-0.047	-0.014	38.772	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	451	SER	0	0.054	0.031	39.849	0.004	0.004	0.000	0.000	0.000	0.000
192	A	452	PRO	0	0.059	-0.005	36.589	0.001	0.001	0.000	0.000	0.000	0.000
193	A	453	THR	0	0.029	0.032	36.652	0.001	0.001	0.000	0.000	0.000	0.000
194	A	454	THR	0	0.011	-0.013	38.140	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	455	ILE	0	0.003	0.008	32.953	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	456	ALA	0	0.007	0.003	33.350	0.000	0.000	0.000	0.000	0.000	0.000
197	A	457	THR	0	0.011	-0.012	34.023	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	458	VAL	0	0.041	0.031	33.364	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	459	MET	0	-0.067	0.014	27.231	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	460	SER	0	-0.044	-0.030	30.704	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	461	LEU	0	-0.014	-0.005	32.480	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	462	SER	0	0.020	-0.019	29.852	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	463	LYS	1	0.913	0.968	26.494	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	464	LYS	1	0.883	0.950	29.378	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	465	ILE	0	-0.012	0.007	31.764	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	466	GLY	0	-0.040	-0.010	28.235	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	467	LYS	1	0.761	0.873	27.486	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	468	ILE	0	-0.091	-0.053	22.089	0.002	0.002	0.000	0.000	0.000	0.000
209	A	469	GLY	0	0.042	0.026	25.922	0.003	0.003	0.000	0.000	0.000	0.000
210	A	470	VAL	0	-0.028	-0.034	24.445	0.008	0.008	0.000	0.000	0.000	0.000
211	A	471	VAL	0	-0.011	-0.003	27.094	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	472	VAL	0	-0.049	-0.027	27.712	0.013	0.013	0.000	0.000	0.000	0.000
213	A	473	GLY	0	0.001	-0.017	30.281	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	474	ASN	0	-0.011	-0.030	33.068	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	475	CYS	0	0.011	0.025	33.407	0.002	0.002	0.000	0.000	0.000	0.000
216	A	476	TYR	0	0.025	0.010	35.623	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	477	GLY	0	0.031	0.010	33.517	0.006	0.006	0.000	0.000	0.000	0.000
218	A	478	PHE	0	-0.084	-0.045	31.758	0.005	0.005	0.000	0.000	0.000	0.000
219	A	479	VAL	0	0.054	0.018	25.725	0.009	0.009	0.000	0.000	0.000	0.000
220	A	480	GLY	0	0.025	-0.022	26.452	0.007	0.007	0.000	0.000	0.000	0.000
221	A	481	ASN	0	0.030	0.025	27.526	0.007	0.007	0.000	0.000	0.000	0.000
222	A	482	ARG	1	0.721	0.818	30.271	-0.144	-0.144	0.000	0.000	0.000	0.000
223	A	483	MET	0	-0.045	-0.023	22.328	0.004	0.004	0.000	0.000	0.000	0.000
224	A	484	LEU	0	-0.017	0.005	26.052	0.005	0.005	0.000	0.000	0.000	0.000
225	A	485	ALA	0	0.006	0.016	27.884	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	486	PRO	0	0.005	0.000	28.045	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	487	TYR	0	0.029	0.025	22.524	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	488	TYR	0	-0.015	-0.031	27.036	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	489	ASN	0	-0.027	-0.012	29.744	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	490	GLN	0	0.030	0.016	27.540	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	491	GLY	0	0.067	0.037	28.972	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	492	PHE	0	-0.002	-0.013	29.621	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	493	PHE	0	-0.017	-0.010	32.102	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	494	LEU	0	0.024	0.010	27.145	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	495	LEU	0	-0.012	0.009	31.464	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	496	GLU	-1	-0.741	-0.810	33.816	0.070	0.070	0.000	0.000	0.000	0.000
237	A	497	GLU	-1	-0.682	-0.781	32.816	0.105	0.105	0.000	0.000	0.000	0.000
238	A	498	GLY	0	0.066	0.036	34.662	0.000	0.000	0.000	0.000	0.000	0.000
239	A	499	SER	0	-0.082	-0.027	30.028	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	500	LYS	1	0.815	0.878	31.142	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	501	PRO	0	0.036	0.016	30.241	0.006	0.006	0.000	0.000	0.000	0.000
242	A	502	GLU	-1	-0.772	-0.902	28.597	0.043	0.043	0.000	0.000	0.000	0.000
243	A	503	ASP	-1	-0.824	-0.881	26.915	0.053	0.053	0.000	0.000	0.000	0.000
244	A	504	VAL	0	0.010	0.000	25.393	0.011	0.011	0.000	0.000	0.000	0.000
245	A	505	ASP	-1	-0.759	-0.855	24.381	0.084	0.084	0.000	0.000	0.000	0.000
246	A	506	GLY	0	0.049	0.026	23.285	0.004	0.004	0.000	0.000	0.000	0.000
247	A	507	VAL	0	-0.029	-0.009	20.565	0.006	0.006	0.000	0.000	0.000	0.000
248	A	508	LEU	0	0.002	-0.006	19.553	0.026	0.026	0.000	0.000	0.000	0.000
249	A	509	GLU	-1	-0.767	-0.866	19.230	0.058	0.058	0.000	0.000	0.000	0.000
250	A	510	GLU	-1	-0.883	-0.917	16.399	0.097	0.097	0.000	0.000	0.000	0.000
251	A	511	PHE	0	-0.017	-0.007	13.717	0.022	0.022	0.000	0.000	0.000	0.000
252	A	512	GLY	0	-0.016	-0.053	14.289	0.065	0.065	0.000	0.000	0.000	0.000
253	A	513	PHE	0	-0.028	0.001	15.931	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	514	LYS	1	0.914	0.958	19.279	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	515	MET	0	-0.076	-0.033	21.109	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	516	GLY	0	0.020	0.023	24.033	0.015	0.015	0.000	0.000	0.000	0.000
257	A	517	PRO	0	0.038	0.015	24.823	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	518	PHE	0	0.007	-0.003	27.451	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	519	ARG	1	0.840	0.896	24.884	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	520	VAL	0	-0.022	-0.015	26.237	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	521	SER	0	0.009	0.008	29.445	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	522	ASP	-1	-0.665	-0.834	32.410	0.034	0.034	0.000	0.000	0.000	0.000
263	A	523	LEU	0	-0.064	-0.028	30.120	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	524	ALA	0	-0.058	-0.019	32.919	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	525	GLY	0	-0.009	0.005	34.690	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	526	LEU	0	-0.064	-0.054	35.494	0.005	0.005	0.000	0.000	0.000	0.000
267	A	527	ASP	-1	-0.785	-0.893	38.263	0.040	0.040	0.000	0.000	0.000	0.000
268	A	528	VAL	0	-0.009	0.005	37.542	0.001	0.001	0.000	0.000	0.000	0.000
269	A	529	GLY	0	0.033	0.010	37.614	0.002	0.002	0.000	0.000	0.000	0.000
270	A	530	TRP	0	0.039	0.020	38.407	0.000	0.000	0.000	0.000	0.000	0.000
271	A	531	LYS	1	0.925	0.965	41.639	-0.040	-0.040	0.000	0.000	0.000	0.000
272	A	532	ILE	0	-0.004	0.000	38.310	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	533	ARG	1	0.901	0.934	37.613	-0.066	-0.066	0.000	0.000	0.000	0.000
274	A	534	LYS	1	0.817	0.938	42.344	-0.041	-0.041	0.000	0.000	0.000	0.000
275	A	535	GLY	0	0.014	0.023	45.117	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	536	GLN	0	-0.050	-0.044	39.274	0.000	0.000	0.000	0.000	0.000	0.000
277	A	537	GLY	0	0.043	0.040	44.867	0.002	0.002	0.000	0.000	0.000	0.000
278	A	538	LEU	0	-0.060	-0.047	40.431	0.001	0.001	0.000	0.000	0.000	0.000
279	A	539	THR	0	-0.050	-0.050	44.007	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	540	GLY	0	0.002	0.033	46.122	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	541	PRO	0	0.042	0.027	48.828	0.002	0.002	0.000	0.000	0.000	0.000
282	A	542	SER	0	-0.086	-0.067	49.773	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	543	LEU	0	0.021	0.025	46.927	0.002	0.002	0.000	0.000	0.000	0.000
284	A	544	PRO	0	0.036	0.011	49.023	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	545	PRO	0	0.054	0.031	51.592	0.001	0.001	0.000	0.000	0.000	0.000
286	A	546	GLY	0	-0.004	0.018	53.357	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	547	THR	0	-0.062	-0.049	46.854	0.003	0.003	0.000	0.000	0.000	0.000
288	A	548	PRO	0	0.018	0.014	46.028	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	549	VAL	0	0.070	0.039	45.109	0.002	0.002	0.000	0.000	0.000	0.000
290	A	550	ARG	1	0.877	0.922	38.932	-0.070	-0.070	0.000	0.000	0.000	0.000
291	A	551	LYS	1	0.931	0.973	41.084	-0.080	-0.080	0.000	0.000	0.000	0.000
292	A	552	ARG	1	0.852	0.924	41.822	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	553	GLY	0	0.010	0.028	41.388	0.004	0.004	0.000	0.000	0.000	0.000
294	A	554	ASN	0	0.031	-0.015	39.812	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	555	SER	0	-0.027	-0.020	37.066	0.008	0.008	0.000	0.000	0.000	0.000
296	A	556	ARG	1	0.778	0.884	34.587	-0.104	-0.104	0.000	0.000	0.000	0.000
297	A	557	TYR	0	-0.090	-0.088	37.796	0.006	0.006	0.000	0.000	0.000	0.000
298	A	558	SER	0	0.017	-0.012	36.783	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	559	PRO	0	0.009	0.011	38.680	0.001	0.001	0.000	0.000	0.000	0.000
300	A	560	LEU	0	-0.005	0.022	36.636	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	561	GLY	0	0.086	0.030	38.404	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	562	ASP	-1	-0.701	-0.819	39.066	0.057	0.057	0.000	0.000	0.000	0.000
303	A	563	MET	0	0.029	0.029	42.586	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	564	LEU	0	-0.026	0.000	38.033	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	565	CYS	0	-0.059	-0.030	41.081	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	566	GLU	-1	-0.927	-0.969	43.718	0.040	0.040	0.000	0.000	0.000	0.000
307	A	567	ALA	0	-0.043	-0.012	44.917	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	568	GLY	0	-0.019	-0.008	46.191	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	569	ARG	1	0.723	0.849	39.502	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	570	PHE	0	0.011	-0.012	40.877	0.003	0.003	0.000	0.000	0.000	0.000
311	A	571	GLY	0	0.042	0.040	37.500	0.003	0.003	0.000	0.000	0.000	0.000
312	A	572	GLN	0	-0.040	-0.015	35.219	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	573	LYS	1	0.869	0.920	37.574	-0.036	-0.036	0.000	0.000	0.000	0.000
314	A	574	THR	0	0.000	-0.006	40.579	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	575	GLY	0	-0.006	0.014	40.203	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	576	LYS	1	0.848	0.887	39.958	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	577	GLY	0	0.021	0.023	37.858	0.001	0.001	0.000	0.000	0.000	0.000
318	A	578	TRP	0	0.001	-0.010	34.061	0.000	0.000	0.000	0.000	0.000	0.000
319	A	579	TYR	0	-0.101	-0.074	29.185	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	580	GLN	0	-0.021	-0.004	35.844	0.000	0.000	0.000	0.000	0.000	0.000
321	A	581	TYR	0	-0.052	-0.064	33.557	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	582	ASP	-1	-0.838	-0.904	37.762	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	583	LYS	1	0.904	0.942	39.822	0.009	0.009	0.000	0.000	0.000	0.000
324	A	584	PRO	0	0.069	0.028	40.495	0.001	0.001	0.000	0.000	0.000	0.000
325	A	585	LEU	0	-0.058	-0.045	39.026	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	586	GLY	0	-0.021	0.006	38.402	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	587	ARG	1	0.922	0.945	30.250	0.022	0.022	0.000	0.000	0.000	0.000
328	A	588	ILE	0	-0.057	-0.025	32.937	0.000	0.000	0.000	0.000	0.000	0.000
329	A	589	HIS	0	0.013	0.033	29.319	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	590	LYS	1	0.907	0.939	31.987	0.003	0.003	0.000	0.000	0.000	0.000
331	A	591	PRO	0	0.109	0.054	32.683	0.003	0.003	0.000	0.000	0.000	0.000
332	A	592	ASP	-1	-0.708	-0.836	35.211	0.014	0.014	0.000	0.000	0.000	0.000
333	A	593	PRO	0	0.042	0.016	38.763	0.004	0.004	0.000	0.000	0.000	0.000
334	A	594	TRP	0	0.034	0.017	40.871	0.003	0.003	0.000	0.000	0.000	0.000
335	A	595	LEU	0	0.010	0.009	35.968	0.002	0.002	0.000	0.000	0.000	0.000
336	A	596	SER	0	0.023	0.028	38.388	0.004	0.004	0.000	0.000	0.000	0.000
337	A	597	THR	0	-0.019	0.010	39.816	0.002	0.002	0.000	0.000	0.000	0.000
338	A	598	PHE	0	0.029	0.006	39.558	0.002	0.002	0.000	0.000	0.000	0.000
339	A	599	LEU	0	-0.006	-0.018	35.961	0.002	0.002	0.000	0.000	0.000	0.000
340	A	600	SER	0	-0.048	-0.037	40.558	0.003	0.003	0.000	0.000	0.000	0.000
341	A	601	GLN	0	0.015	-0.002	42.446	0.001	0.001	0.000	0.000	0.000	0.000
342	A	602	TYR	0	0.005	-0.025	40.094	0.000	0.000	0.000	0.000	0.000	0.000
343	A	603	ARG	1	0.825	0.917	35.639	-0.053	-0.053	0.000	0.000	0.000	0.000
344	A	604	GLU	-1	-0.849	-0.921	42.400	0.041	0.041	0.000	0.000	0.000	0.000
345	A	605	VAL	0	-0.030	-0.011	45.742	0.000	0.000	0.000	0.000	0.000	0.000
346	A	606	HIS	0	-0.115	-0.071	43.891	0.000	0.000	0.000	0.000	0.000	0.000
347	A	607	HIS	1	0.837	0.934	44.981	-0.040	-0.040	0.000	0.000	0.000	0.000
348	A	608	ILE	0	-0.050	-0.012	38.832	0.003	0.003	0.000	0.000	0.000	0.000
349	A	609	GLU	-1	-0.916	-0.947	39.515	0.065	0.065	0.000	0.000	0.000	0.000
350	A	610	GLN	0	-0.085	-0.067	37.147	0.003	0.003	0.000	0.000	0.000	0.000
351	A	611	ARG	1	0.858	0.889	30.658	-0.105	-0.105	0.000	0.000	0.000	0.000
352	A	612	THR	0	0.002	-0.001	29.872	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	613	ILE	0	-0.019	-0.001	27.466	0.008	0.008	0.000	0.000	0.000	0.000
354	A	614	SER	0	0.025	0.020	24.526	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	615	LYS	1	0.912	0.912	18.451	-0.098	-0.098	0.000	0.000	0.000	0.000
356	A	616	GLU	-1	-0.887	-0.949	19.846	0.254	0.254	0.000	0.000	0.000	0.000
357	A	617	GLU	-1	-0.744	-0.852	21.491	0.155	0.155	0.000	0.000	0.000	0.000
358	A	618	ILE	0	0.032	0.018	23.846	0.007	0.007	0.000	0.000	0.000	0.000
359	A	619	LEU	0	0.005	0.008	16.492	0.006	0.006	0.000	0.000	0.000	0.000
360	A	620	GLU	-1	-0.750	-0.838	19.461	0.335	0.335	0.000	0.000	0.000	0.000
361	A	621	ARG	1	0.772	0.875	21.502	-0.131	-0.131	0.000	0.000	0.000	0.000
362	A	622	CYS	0	-0.038	-0.004	23.110	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	623	LEU	0	-0.018	-0.020	16.988	0.002	0.002	0.000	0.000	0.000	0.000
364	A	624	TYR	0	-0.003	-0.040	17.786	0.031	0.031	0.000	0.000	0.000	0.000
365	A	625	SER	0	0.016	0.015	22.475	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	626	LEU	0	-0.014	0.015	21.200	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	627	ILE	0	-0.039	-0.032	17.851	0.000	0.000	0.000	0.000	0.000	0.000
368	A	628	ASN	0	0.028	0.000	22.262	0.017	0.017	0.000	0.000	0.000	0.000
369	A	629	GLU	-1	-0.736	-0.846	25.307	0.153	0.153	0.000	0.000	0.000	0.000
370	A	630	ALA	0	-0.016	-0.014	22.957	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	631	PHE	0	0.010	-0.008	19.925	0.000	0.000	0.000	0.000	0.000	0.000
372	A	632	ARG	1	0.818	0.924	25.370	-0.178	-0.178	0.000	0.000	0.000	0.000
373	A	633	ILE	0	0.011	0.005	27.248	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	634	LEU	0	-0.079	-0.036	22.576	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	635	GLU	-1	-0.746	-0.835	27.082	0.189	0.189	0.000	0.000	0.000	0.000
376	A	636	GLU	-1	-0.853	-0.889	29.709	0.133	0.133	0.000	0.000	0.000	0.000
377	A	637	GLY	0	-0.018	-0.003	30.217	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	638	MET	0	-0.049	-0.016	30.550	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	639	ALA	0	0.038	0.016	25.692	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	640	ALA	0	0.003	0.015	26.444	0.006	0.006	0.000	0.000	0.000	0.000
381	A	641	ARG	1	0.878	0.931	20.586	-0.230	-0.230	0.000	0.000	0.000	0.000
382	A	642	PRO	0	0.084	0.052	18.821	-0.019	-0.019	0.000	0.000	0.000	0.000
383	A	643	GLU	-1	-0.798	-0.919	16.979	0.314	0.314	0.000	0.000	0.000	0.000
384	A	644	HIS	0	-0.040	-0.012	18.754	-0.015	-0.015	0.000	0.000	0.000	0.000
385	A	645	ILE	0	0.073	0.039	21.566	-0.020	-0.020	0.000	0.000	0.000	0.000
386	A	646	ASP	-1	-0.720	-0.809	16.253	0.433	0.433	0.000	0.000	0.000	0.000
387	A	647	VAL	0	-0.074	-0.017	18.996	-0.021	-0.021	0.000	0.000	0.000	0.000
388	A	648	ILE	0	0.026	0.000	20.351	-0.021	-0.021	0.000	0.000	0.000	0.000
389	A	649	TYR	0	0.026	-0.016	19.725	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	650	LEU	0	-0.082	-0.030	14.685	-0.016	-0.016	0.000	0.000	0.000	0.000
391	A	651	HIS	0	-0.063	-0.051	18.403	-0.045	-0.045	0.000	0.000	0.000	0.000
392	A	652	GLY	0	-0.021	-0.011	21.850	-0.020	-0.020	0.000	0.000	0.000	0.000
393	A	653	TYR	0	-0.051	-0.026	22.565	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	654	GLY	0	-0.016	0.000	20.391	0.002	0.002	0.000	0.000	0.000	0.000
395	A	655	TRP	0	0.054	0.036	14.086	-0.022	-0.022	0.000	0.000	0.000	0.000
396	A	656	PRO	0	0.003	0.039	13.199	-0.019	-0.019	0.000	0.000	0.000	0.000
397	A	657	ARG	1	0.984	0.980	11.824	0.194	0.194	0.000	0.000	0.000	0.000
398	A	658	HIS	0	-0.024	-0.019	8.612	0.140	0.140	0.000	0.000	0.000	0.000
399	A	659	LYS	1	0.887	0.941	8.476	-0.201	-0.201	0.000	0.000	0.000	0.000
400	A	660	GLY	0	-0.012	0.010	10.912	0.035	0.035	0.000	0.000	0.000	0.000
401	A	661	GLY	0	0.024	-0.029	11.959	-0.110	-0.110	0.000	0.000	0.000	0.000
402	A	662	PRO	0	-0.003	0.026	14.972	0.072	0.072	0.000	0.000	0.000	0.000
403	A	663	MET	0	-0.030	0.009	17.160	0.025	0.025	0.000	0.000	0.000	0.000
404	A	664	PHE	0	0.034	0.002	7.770	0.084	0.084	0.000	0.000	0.000	0.000
405	A	665	TYR	0	0.002	-0.002	11.723	0.132	0.132	0.000	0.000	0.000	0.000
406	A	666	ALA	0	0.053	0.029	13.503	0.057	0.057	0.000	0.000	0.000	0.000
407	A	667	ALA	0	-0.006	-0.020	13.169	0.012	0.012	0.000	0.000	0.000	0.000
408	A	668	SER	0	-0.175	-0.089	9.276	0.091	0.091	0.000	0.000	0.000	0.000
409	A	669	VAL	0	-0.033	-0.019	10.960	0.078	0.078	0.000	0.000	0.000	0.000
410	A	670	GLY	0	0.068	0.054	13.358	-0.020	-0.020	0.000	0.000	0.000	0.000
411	A	671	LEU	0	0.010	-0.005	14.990	-0.069	-0.069	0.000	0.000	0.000	0.000
412	A	672	PRO	0	0.074	0.029	17.417	-0.041	-0.041	0.000	0.000	0.000	0.000
413	A	673	THR	0	0.040	0.036	17.150	-0.024	-0.024	0.000	0.000	0.000	0.000
414	A	674	VAL	0	-0.052	-0.019	17.452	-0.043	-0.043	0.000	0.000	0.000	0.000
415	A	675	LEU	0	0.025	0.011	20.087	-0.038	-0.038	0.000	0.000	0.000	0.000
416	A	676	GLU	-1	-0.910	-0.962	21.314	0.294	0.294	0.000	0.000	0.000	0.000
417	A	677	LYS	1	0.769	0.870	19.885	-0.342	-0.342	0.000	0.000	0.000	0.000
418	A	678	LEU	0	-0.008	0.010	23.605	-0.023	-0.023	0.000	0.000	0.000	0.000
419	A	679	GLN	0	0.012	0.003	25.821	-0.029	-0.029	0.000	0.000	0.000	0.000
420	A	680	LYS	1	0.822	0.936	24.266	-0.227	-0.227	0.000	0.000	0.000	0.000
421	A	681	TYR	0	-0.012	-0.058	23.032	-0.027	-0.027	0.000	0.000	0.000	0.000
422	A	682	TYR	0	0.001	-0.008	28.771	-0.015	-0.015	0.000	0.000	0.000	0.000
423	A	683	ARG	1	0.924	0.962	29.240	-0.165	-0.165	0.000	0.000	0.000	0.000
424	A	684	GLN	0	-0.063	-0.045	29.164	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	685	ASN	0	-0.051	-0.022	31.308	-0.016	-0.016	0.000	0.000	0.000	0.000
426	A	686	PRO	0	0.058	0.047	34.274	0.004	0.004	0.000	0.000	0.000	0.000
427	A	687	ASP	-1	-0.905	-0.963	36.319	0.096	0.096	0.000	0.000	0.000	0.000
428	A	688	ILE	0	-0.021	0.002	31.827	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	689	PRO	0	0.052	0.028	33.315	0.010	0.010	0.000	0.000	0.000	0.000
430	A	690	GLN	0	-0.079	-0.067	27.827	0.007	0.007	0.000	0.000	0.000	0.000
431	A	691	LEU	0	0.033	0.000	27.627	0.015	0.015	0.000	0.000	0.000	0.000
432	A	692	GLU	-1	-0.806	-0.862	28.872	0.165	0.165	0.000	0.000	0.000	0.000
433	A	693	PRO	0	-0.049	-0.018	26.523	0.002	0.002	0.000	0.000	0.000	0.000
434	A	694	SER	0	0.004	-0.006	26.896	-0.014	-0.014	0.000	0.000	0.000	0.000
435	A	695	ASP	-1	-0.798	-0.912	27.706	0.193	0.193	0.000	0.000	0.000	0.000
436	A	696	TYR	0	-0.012	-0.014	22.675	0.027	0.027	0.000	0.000	0.000	0.000
437	A	697	LEU	0	-0.027	-0.004	21.265	0.020	0.020	0.000	0.000	0.000	0.000
438	A	698	ARG	1	0.845	0.901	24.036	-0.166	-0.166	0.000	0.000	0.000	0.000
439	A	699	ARG	1	0.775	0.852	26.153	-0.198	-0.198	0.000	0.000	0.000	0.000
440	A	700	LEU	0	0.025	0.012	20.658	0.009	0.009	0.000	0.000	0.000	0.000
441	A	701	VAL	0	-0.043	-0.017	21.051	0.025	0.025	0.000	0.000	0.000	0.000
442	A	702	ALA	0	-0.030	-0.006	22.758	0.008	0.008	0.000	0.000	0.000	0.000
443	A	703	GLN	0	-0.078	-0.048	23.892	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	704	GLY	0	0.002	0.003	21.345	0.013	0.013	0.000	0.000	0.000	0.000
445	A	705	SER	0	-0.097	-0.056	17.611	0.049	0.049	0.000	0.000	0.000	0.000
446	A	706	PRO	0	0.025	0.036	17.099	0.073	0.073	0.000	0.000	0.000	0.000
447	A	707	PRO	0	0.014	-0.015	13.827	0.055	0.055	0.000	0.000	0.000	0.000
448	A	708	LEU	0	0.022	0.009	13.936	-0.065	-0.065	0.000	0.000	0.000	0.000
449	A	709	LYS	1	0.866	0.941	12.096	-0.797	-0.797	0.000	0.000	0.000	0.000
450	A	710	GLU	-1	-0.866	-0.954	17.124	0.460	0.460	0.000	0.000	0.000	0.000
451	A	711	TRP	0	0.035	-0.001	16.856	-0.043	-0.043	0.000	0.000	0.000	0.000
452	A	712	GLN	0	0.050	0.021	21.268	-0.009	-0.009	0.000	0.000	0.000	0.000
453	A	713	SER	0	-0.034	-0.005	23.068	-0.015	-0.015	0.000	0.000	0.000	0.000
454	A	714	LEU	0	0.004	-0.006	21.976	-0.013	-0.013	0.000	0.000	0.000	0.000
455	A	715	ALA	0	-0.003	0.002	24.643	-0.009	-0.009	0.000	0.000	0.000	0.000
456	A	716	GLY	0	-0.021	0.015	26.335	-0.010	-0.010	0.000	0.000	0.000	0.000
457	A	717	PRO	0	0.005	0.024	27.573	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	718	HIS	0	0.029	-0.043	30.135	0.008	0.008	0.000	0.000	0.000	0.000
459	A	719	GLY	0	-0.052	0.023	29.732	-0.002	-0.002	0.000	0.000	0.000	0.000

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