FMO DATABASE

FMODB ID: ZNNRN

Calculation Name: 3GLK-A-Xray372

Preferred Name: Acetyl-CoA carboxylase 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3GLK

Chain ID: A

ChEMBL ID: CHEMBL4829

UniProt ID: O00763

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	487
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9514363.067169
FMO2-HF: Nuclear repulsion	9324206.897782
FMO2-HF: Total energy	-190156.169387
FMO2-MP2: Total energy	-190710.401353

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:241:ASP)

Summations of interaction energy for fragment #1(A:241:ASP)

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.
44.066	39.851	15.937	-6.142	-5.579	0.06

Interaction energy analysis for fragmet #1(A:241:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.901 / q_NPA : -0.947

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	243	THR	0	0.000	0.004	3.767	-2.391	-0.861	-0.018	-0.573	-0.939	0.002
4	A	244	VAL	0	-0.038	-0.031	5.974	-2.469	-2.469	0.000	0.000	0.000	0.000
5	A	245	ALA	0	-0.002	-0.001	9.677	-0.297	-0.297	0.000	0.000	0.000	0.000
6	A	246	SER	0	0.006	-0.005	12.603	-0.809	-0.809	0.000	0.000	0.000	0.000
7	A	247	PRO	0	0.096	0.034	14.356	1.083	1.083	0.000	0.000	0.000	0.000
8	A	248	ALA	0	0.031	0.025	16.121	0.136	0.136	0.000	0.000	0.000	0.000
9	A	249	GLU	-1	-0.869	-0.927	13.527	20.223	20.223	0.000	0.000	0.000	0.000
10	A	250	PHE	0	0.008	-0.007	10.656	0.256	0.256	0.000	0.000	0.000	0.000
11	A	251	VAL	0	0.006	0.008	13.463	0.456	0.456	0.000	0.000	0.000	0.000
12	A	252	THR	0	-0.016	0.005	16.684	-0.445	-0.445	0.000	0.000	0.000	0.000
13	A	253	ARG	1	0.855	0.909	10.794	-23.905	-23.905	0.000	0.000	0.000	0.000
14	A	254	PHE	0	-0.054	-0.033	7.630	1.360	1.360	0.000	0.000	0.000	0.000
15	A	255	GLY	0	-0.018	-0.007	13.756	-0.305	-0.305	0.000	0.000	0.000	0.000
16	A	256	GLY	0	-0.012	0.010	17.433	-0.610	-0.610	0.000	0.000	0.000	0.000
17	A	257	ASP	-1	-0.903	-0.962	19.059	12.938	12.938	0.000	0.000	0.000	0.000
18	A	258	ARG	1	0.881	0.938	21.356	-12.347	-12.347	0.000	0.000	0.000	0.000
19	A	259	VAL	0	-0.003	-0.003	19.570	0.617	0.617	0.000	0.000	0.000	0.000
20	A	260	ILE	0	-0.040	-0.018	19.985	-0.811	-0.811	0.000	0.000	0.000	0.000
21	A	261	GLU	-1	-0.918	-0.976	19.470	14.872	14.872	0.000	0.000	0.000	0.000
22	A	262	LYS	1	0.837	0.928	20.882	-11.058	-11.058	0.000	0.000	0.000	0.000
23	A	263	VAL	0	0.024	0.018	21.864	-0.272	-0.272	0.000	0.000	0.000	0.000
24	A	264	LEU	0	-0.037	-0.012	24.847	-0.157	-0.157	0.000	0.000	0.000	0.000
25	A	265	ILE	0	-0.012	-0.011	24.364	0.113	0.113	0.000	0.000	0.000	0.000
26	A	266	ALA	0	0.000	-0.010	28.426	-0.308	-0.308	0.000	0.000	0.000	0.000
27	A	267	ASN	0	-0.053	-0.052	30.141	-0.258	-0.258	0.000	0.000	0.000	0.000
28	A	268	ASN	0	-0.031	-0.028	31.627	0.154	0.154	0.000	0.000	0.000	0.000
29	A	269	GLY	0	0.037	0.018	30.973	0.176	0.176	0.000	0.000	0.000	0.000
30	A	270	ILE	0	0.020	0.005	26.633	0.305	0.305	0.000	0.000	0.000	0.000
31	A	271	ALA	0	0.019	0.028	26.932	0.520	0.520	0.000	0.000	0.000	0.000
32	A	272	ALA	0	0.015	0.006	25.982	0.531	0.531	0.000	0.000	0.000	0.000
33	A	273	VAL	0	0.021	0.002	24.741	0.496	0.496	0.000	0.000	0.000	0.000
34	A	274	LYS	1	0.762	0.858	19.888	-14.414	-14.414	0.000	0.000	0.000	0.000
35	A	275	CYS	0	-0.011	0.016	21.233	1.033	1.033	0.000	0.000	0.000	0.000
36	A	276	MET	0	0.003	0.006	20.451	0.714	0.714	0.000	0.000	0.000	0.000
37	A	277	ARG	1	0.798	0.870	19.273	-12.030	-12.030	0.000	0.000	0.000	0.000
38	A	278	SER	0	-0.031	-0.020	16.868	0.918	0.918	0.000	0.000	0.000	0.000
39	A	279	ILE	0	0.048	0.033	15.437	1.390	1.390	0.000	0.000	0.000	0.000
40	A	280	ARG	1	0.812	0.890	15.001	-12.773	-12.773	0.000	0.000	0.000	0.000
41	A	281	ARG	1	0.963	0.998	12.174	-18.725	-18.725	0.000	0.000	0.000	0.000
42	A	282	TRP	0	0.078	0.036	10.480	0.594	0.594	0.000	0.000	0.000	0.000
43	A	283	ALA	0	0.001	-0.002	10.273	2.116	2.116	0.000	0.000	0.000	0.000
44	A	284	TYR	0	0.005	-0.010	10.513	1.854	1.854	0.000	0.000	0.000	0.000
45	A	285	GLU	-1	-0.961	-0.970	6.611	32.394	32.394	0.000	0.000	0.000	0.000
46	A	286	MET	0	-0.021	0.012	6.140	4.133	4.133	0.000	0.000	0.000	0.000
47	A	287	PHE	0	0.011	-0.004	8.018	0.623	0.623	0.000	0.000	0.000	0.000
48	A	288	ARG	1	0.808	0.909	6.063	-31.494	-31.494	0.000	0.000	0.000	0.000
49	A	289	ASN	0	0.013	-0.003	10.104	-2.315	-2.315	0.000	0.000	0.000	0.000
50	A	290	GLU	-1	-0.816	-0.904	13.813	15.853	15.853	0.000	0.000	0.000	0.000
51	A	291	ARG	1	0.780	0.871	15.378	-14.205	-14.205	0.000	0.000	0.000	0.000
52	A	292	ALA	0	-0.040	-0.012	14.999	-0.809	-0.809	0.000	0.000	0.000	0.000
53	A	293	ILE	0	0.000	0.012	16.060	-0.404	-0.404	0.000	0.000	0.000	0.000
54	A	294	ARG	1	0.862	0.942	18.700	-13.593	-13.593	0.000	0.000	0.000	0.000
55	A	295	PHE	0	0.053	0.004	19.600	-0.110	-0.110	0.000	0.000	0.000	0.000
56	A	296	VAL	0	-0.022	-0.012	24.636	-0.302	-0.302	0.000	0.000	0.000	0.000
57	A	297	VAL	0	0.007	0.009	27.962	0.092	0.092	0.000	0.000	0.000	0.000
58	A	298	MET	0	0.021	0.017	30.359	-0.182	-0.182	0.000	0.000	0.000	0.000
59	A	299	VAL	0	0.027	0.010	33.753	0.103	0.103	0.000	0.000	0.000	0.000
60	A	300	THR	0	0.032	0.032	36.097	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	301	PRO	0	-0.001	-0.002	39.547	0.056	0.056	0.000	0.000	0.000	0.000
62	A	302	GLU	-1	-0.829	-0.930	41.345	7.295	7.295	0.000	0.000	0.000	0.000
63	A	303	ASP	-1	-0.728	-0.819	36.069	8.645	8.645	0.000	0.000	0.000	0.000
64	A	304	LEU	0	0.003	-0.014	37.593	0.118	0.118	0.000	0.000	0.000	0.000
65	A	305	LYS	1	0.894	0.969	38.900	-6.799	-6.799	0.000	0.000	0.000	0.000
66	A	306	ALA	0	-0.042	-0.019	38.640	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	307	ASN	0	-0.059	-0.033	35.007	0.123	0.123	0.000	0.000	0.000	0.000
68	A	308	ALA	0	0.023	0.014	33.755	0.182	0.182	0.000	0.000	0.000	0.000
69	A	309	GLU	-1	-0.756	-0.874	29.195	9.530	9.530	0.000	0.000	0.000	0.000
70	A	310	TYR	0	-0.050	-0.075	28.205	0.289	0.289	0.000	0.000	0.000	0.000
71	A	311	ILE	0	-0.021	-0.004	28.934	0.191	0.191	0.000	0.000	0.000	0.000
72	A	312	LYS	1	0.920	0.955	30.082	-8.802	-8.802	0.000	0.000	0.000	0.000
73	A	313	MET	0	-0.024	0.022	24.191	0.415	0.415	0.000	0.000	0.000	0.000
74	A	314	ALA	0	0.053	0.034	25.016	0.611	0.611	0.000	0.000	0.000	0.000
75	A	315	ASP	-1	-0.843	-0.900	23.271	13.002	13.002	0.000	0.000	0.000	0.000
76	A	316	HIS	0	0.006	0.003	26.412	-0.219	-0.219	0.000	0.000	0.000	0.000
77	A	317	TYR	0	0.007	0.002	29.803	0.145	0.145	0.000	0.000	0.000	0.000
78	A	318	VAL	0	-0.026	-0.011	32.486	-0.216	-0.216	0.000	0.000	0.000	0.000
79	A	319	PRO	0	-0.018	-0.002	35.529	0.043	0.043	0.000	0.000	0.000	0.000
80	A	320	VAL	0	-0.015	-0.005	37.561	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	321	PRO	0	0.043	0.009	40.219	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	322	GLY	0	0.059	0.027	42.261	0.175	0.175	0.000	0.000	0.000	0.000
83	A	323	GLY	0	-0.034	-0.013	43.948	-0.101	-0.101	0.000	0.000	0.000	0.000
84	A	324	PRO	0	-0.001	-0.013	43.608	0.190	0.190	0.000	0.000	0.000	0.000
85	A	325	ASN	0	0.066	0.025	38.999	-0.199	-0.199	0.000	0.000	0.000	0.000
86	A	326	ASN	0	0.045	0.031	41.026	0.144	0.144	0.000	0.000	0.000	0.000
87	A	327	ASN	0	-0.067	-0.037	43.502	-0.126	-0.126	0.000	0.000	0.000	0.000
88	A	328	ASN	0	-0.032	-0.022	38.980	0.190	0.190	0.000	0.000	0.000	0.000
89	A	329	TYR	0	-0.016	-0.021	34.484	0.078	0.078	0.000	0.000	0.000	0.000
90	A	330	ALA	0	-0.029	-0.022	36.350	0.226	0.226	0.000	0.000	0.000	0.000
91	A	331	ASN	0	-0.049	-0.016	38.820	-0.073	-0.073	0.000	0.000	0.000	0.000
92	A	332	VAL	0	0.062	0.027	37.411	0.165	0.165	0.000	0.000	0.000	0.000
93	A	333	GLU	-1	-0.875	-0.942	38.212	7.696	7.696	0.000	0.000	0.000	0.000
94	A	334	LEU	0	-0.005	0.001	38.625	0.077	0.077	0.000	0.000	0.000	0.000
95	A	335	ILE	0	-0.025	-0.008	33.399	0.193	0.193	0.000	0.000	0.000	0.000
96	A	336	VAL	0	0.032	0.006	34.897	0.237	0.237	0.000	0.000	0.000	0.000
97	A	337	ASP	-1	-0.864	-0.919	36.005	7.827	7.827	0.000	0.000	0.000	0.000
98	A	338	ILE	0	-0.091	-0.052	33.504	0.063	0.063	0.000	0.000	0.000	0.000
99	A	339	ALA	0	0.000	-0.010	31.702	0.166	0.166	0.000	0.000	0.000	0.000
100	A	340	LYS	1	0.884	0.942	32.398	-7.805	-7.805	0.000	0.000	0.000	0.000
101	A	341	ARG	1	0.921	0.960	34.870	-8.194	-8.194	0.000	0.000	0.000	0.000
102	A	342	ILE	0	-0.119	-0.021	30.274	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	343	PRO	0	0.024	0.027	30.325	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	344	VAL	0	-0.031	-0.039	27.287	0.311	0.311	0.000	0.000	0.000	0.000
105	A	345	GLN	0	0.080	0.035	24.341	0.011	0.011	0.000	0.000	0.000	0.000
106	A	346	ALA	0	0.018	0.005	24.338	0.045	0.045	0.000	0.000	0.000	0.000
107	A	347	VAL	0	-0.005	0.011	26.419	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	348	TRP	0	0.014	0.023	23.834	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	349	ALA	0	0.044	0.006	26.816	-0.241	-0.241	0.000	0.000	0.000	0.000
110	A	350	GLY	0	0.001	0.012	27.395	-0.219	-0.219	0.000	0.000	0.000	0.000
111	A	351	TRP	0	0.065	0.016	25.978	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	352	GLY	0	-0.012	0.005	31.346	-0.110	-0.110	0.000	0.000	0.000	0.000
113	A	353	HIS	0	0.038	0.023	34.031	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	354	ALA	0	0.031	0.013	35.542	-0.089	-0.089	0.000	0.000	0.000	0.000
115	A	355	SER	0	-0.052	-0.029	31.702	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	356	GLU	-1	-0.791	-0.872	33.020	8.998	8.998	0.000	0.000	0.000	0.000
117	A	357	ASN	0	-0.020	-0.011	35.638	-0.295	-0.295	0.000	0.000	0.000	0.000
118	A	358	PRO	0	0.099	0.041	36.260	0.176	0.176	0.000	0.000	0.000	0.000
119	A	359	LYS	1	1.011	0.988	36.951	-7.162	-7.162	0.000	0.000	0.000	0.000
120	A	360	LEU	0	-0.023	-0.007	32.747	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	361	PRO	0	0.014	0.011	31.649	0.064	0.064	0.000	0.000	0.000	0.000
122	A	362	GLU	-1	-0.892	-0.927	33.325	7.945	7.945	0.000	0.000	0.000	0.000
123	A	363	LEU	0	0.002	-0.014	36.411	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	364	LEU	0	-0.024	-0.009	30.856	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	365	CYS	0	0.016	0.016	32.580	0.109	0.109	0.000	0.000	0.000	0.000
126	A	366	LYS	1	0.923	0.967	33.540	-7.622	-7.622	0.000	0.000	0.000	0.000
127	A	367	ASN	0	-0.097	-0.071	35.562	-0.264	-0.264	0.000	0.000	0.000	0.000
128	A	368	GLY	0	0.020	0.022	32.402	0.070	0.070	0.000	0.000	0.000	0.000
129	A	369	VAL	0	-0.084	-0.034	29.225	0.390	0.390	0.000	0.000	0.000	0.000
130	A	370	ALA	0	0.021	0.010	25.710	-0.120	-0.120	0.000	0.000	0.000	0.000
131	A	371	PHE	0	0.037	0.001	27.622	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	372	LEU	0	-0.039	-0.017	21.660	0.293	0.293	0.000	0.000	0.000	0.000
133	A	373	GLY	0	-0.038	-0.031	25.029	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	374	PRO	0	0.018	0.022	27.191	0.135	0.135	0.000	0.000	0.000	0.000
135	A	375	PRO	0	0.025	0.008	29.088	-0.187	-0.187	0.000	0.000	0.000	0.000
136	A	376	SER	0	-0.001	-0.013	31.633	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	377	GLU	-1	-0.829	-0.930	33.487	9.286	9.286	0.000	0.000	0.000	0.000
138	A	378	ALA	0	0.005	0.023	32.383	-0.127	-0.127	0.000	0.000	0.000	0.000
139	A	379	MET	0	-0.057	-0.029	33.071	-0.167	-0.167	0.000	0.000	0.000	0.000
140	A	380	TRP	0	-0.063	-0.023	35.389	-0.186	-0.186	0.000	0.000	0.000	0.000
141	A	381	ALA	0	0.011	0.008	37.475	-0.211	-0.211	0.000	0.000	0.000	0.000
142	A	382	LEU	0	-0.066	-0.025	32.948	0.039	0.039	0.000	0.000	0.000	0.000
143	A	383	GLY	0	-0.019	-0.003	36.983	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	384	ASP	-1	-0.733	-0.861	40.268	7.098	7.098	0.000	0.000	0.000	0.000
145	A	385	LYS	1	0.877	0.934	41.646	-7.632	-7.632	0.000	0.000	0.000	0.000
146	A	386	ILE	0	0.003	0.032	43.913	0.056	0.056	0.000	0.000	0.000	0.000
147	A	387	ALA	0	0.062	0.024	43.578	0.002	0.002	0.000	0.000	0.000	0.000
148	A	388	SER	0	-0.001	-0.011	39.553	0.062	0.062	0.000	0.000	0.000	0.000
149	A	389	THR	0	-0.017	-0.027	40.949	0.179	0.179	0.000	0.000	0.000	0.000
150	A	390	VAL	0	-0.011	0.000	43.184	0.007	0.007	0.000	0.000	0.000	0.000
151	A	391	VAL	0	0.010	0.012	38.597	0.028	0.028	0.000	0.000	0.000	0.000
152	A	392	ALA	0	0.033	0.005	39.233	0.115	0.115	0.000	0.000	0.000	0.000
153	A	393	GLN	0	-0.007	0.011	40.246	0.020	0.020	0.000	0.000	0.000	0.000
154	A	394	THR	0	-0.015	-0.021	42.090	-0.107	-0.107	0.000	0.000	0.000	0.000
155	A	395	LEU	0	-0.068	-0.003	36.308	0.043	0.043	0.000	0.000	0.000	0.000
156	A	396	GLN	0	-0.030	-0.021	38.714	0.368	0.368	0.000	0.000	0.000	0.000
157	A	397	VAL	0	-0.016	-0.003	36.794	0.130	0.130	0.000	0.000	0.000	0.000
158	A	398	PRO	0	-0.012	0.011	39.078	-0.198	-0.198	0.000	0.000	0.000	0.000
159	A	399	THR	0	-0.005	-0.008	41.330	0.161	0.161	0.000	0.000	0.000	0.000
160	A	400	LEU	0	0.016	0.009	43.927	-0.105	-0.105	0.000	0.000	0.000	0.000
161	A	401	PRO	0	0.017	0.001	46.701	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	402	TRP	0	-0.011	-0.028	47.284	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	403	SER	0	-0.006	-0.020	51.114	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	404	GLY	0	0.072	0.029	50.420	-0.088	-0.088	0.000	0.000	0.000	0.000
165	A	405	SER	0	-0.001	0.005	49.388	0.087	0.087	0.000	0.000	0.000	0.000
166	A	406	GLY	0	-0.048	-0.016	49.112	-0.129	-0.129	0.000	0.000	0.000	0.000
167	A	407	LEU	0	-0.054	-0.005	49.206	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	408	THR	0	-0.032	-0.008	45.959	0.151	0.151	0.000	0.000	0.000	0.000
169	A	409	VAL	0	0.006	-0.011	44.822	-0.164	-0.164	0.000	0.000	0.000	0.000
170	A	410	GLU	-1	-0.955	-0.983	45.700	6.720	6.720	0.000	0.000	0.000	0.000
171	A	411	TRP	0	0.001	-0.011	36.810	0.084	0.084	0.000	0.000	0.000	0.000
172	A	412	THR	0	-0.028	-0.024	40.774	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	413	GLU	-1	-0.830	-0.877	41.105	7.393	7.393	0.000	0.000	0.000	0.000
174	A	414	ASP	-1	-0.889	-0.942	37.215	8.438	8.438	0.000	0.000	0.000	0.000
175	A	415	ASP	-1	-0.969	-0.965	32.178	9.769	9.769	0.000	0.000	0.000	0.000
176	A	416	LEU	0	-0.018	-0.027	34.264	0.110	0.110	0.000	0.000	0.000	0.000
177	A	417	GLN	0	-0.003	-0.010	34.271	0.378	0.378	0.000	0.000	0.000	0.000
178	A	418	GLN	0	0.051	0.025	31.076	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	419	GLY	0	-0.067	-0.035	34.421	0.038	0.038	0.000	0.000	0.000	0.000
180	A	420	LYS	1	0.761	0.841	37.382	-7.685	-7.685	0.000	0.000	0.000	0.000
181	A	421	ARG	1	0.823	0.928	31.504	-9.665	-9.665	0.000	0.000	0.000	0.000
182	A	422	ILE	0	0.007	0.030	37.249	-0.241	-0.241	0.000	0.000	0.000	0.000
183	A	423	SER	0	-0.016	-0.021	39.912	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	424	VAL	0	-0.010	0.004	42.953	-0.071	-0.071	0.000	0.000	0.000	0.000
185	A	425	PRO	0	0.034	0.022	45.755	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	426	GLU	-1	-0.898	-0.952	49.242	6.183	6.183	0.000	0.000	0.000	0.000
187	A	427	ASP	-1	-0.903	-0.958	51.590	5.859	5.859	0.000	0.000	0.000	0.000
188	A	428	VAL	0	-0.090	-0.049	49.275	-0.079	-0.079	0.000	0.000	0.000	0.000
189	A	429	TYR	0	-0.028	-0.049	47.166	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	430	ASP	-1	-0.771	-0.881	50.668	5.784	5.784	0.000	0.000	0.000	0.000
191	A	431	LYS	1	0.918	0.971	53.976	-5.786	-5.786	0.000	0.000	0.000	0.000
192	A	432	GLY	0	0.031	0.021	51.337	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	433	CYS	0	-0.143	-0.050	52.395	0.076	0.076	0.000	0.000	0.000	0.000
194	A	434	VAL	0	-0.026	-0.011	54.466	-0.074	-0.074	0.000	0.000	0.000	0.000
195	A	435	LYS	1	0.815	0.881	56.599	-5.655	-5.655	0.000	0.000	0.000	0.000
196	A	436	ASP	-1	-0.892	-0.952	60.200	4.971	4.971	0.000	0.000	0.000	0.000
197	A	437	VAL	0	-0.036	-0.029	62.183	0.062	0.062	0.000	0.000	0.000	0.000
198	A	438	ASP	-1	-0.903	-0.946	63.965	4.818	4.818	0.000	0.000	0.000	0.000
199	A	439	GLU	-1	-0.813	-0.903	60.083	5.389	5.389	0.000	0.000	0.000	0.000
200	A	440	GLY	0	0.002	-0.007	59.673	0.089	0.089	0.000	0.000	0.000	0.000
201	A	441	LEU	0	-0.020	-0.028	60.283	0.069	0.069	0.000	0.000	0.000	0.000
202	A	442	GLU	-1	-0.815	-0.878	62.668	5.072	5.072	0.000	0.000	0.000	0.000
203	A	443	ALA	0	-0.021	-0.013	57.243	0.053	0.053	0.000	0.000	0.000	0.000
204	A	444	ALA	0	-0.017	-0.029	57.901	0.088	0.088	0.000	0.000	0.000	0.000
205	A	445	GLU	-1	-0.915	-0.955	58.979	5.158	5.158	0.000	0.000	0.000	0.000
206	A	446	ARG	1	0.747	0.863	57.793	-5.309	-5.309	0.000	0.000	0.000	0.000
207	A	447	ILE	0	-0.089	-0.012	53.454	0.085	0.085	0.000	0.000	0.000	0.000
208	A	448	GLY	0	0.031	0.008	55.303	0.083	0.083	0.000	0.000	0.000	0.000
209	A	449	PHE	0	-0.014	0.007	56.244	0.100	0.100	0.000	0.000	0.000	0.000
210	A	450	PRO	0	-0.048	-0.044	54.124	0.009	0.009	0.000	0.000	0.000	0.000
211	A	451	LEU	0	-0.006	-0.004	53.158	0.118	0.118	0.000	0.000	0.000	0.000
212	A	452	MET	0	-0.055	-0.017	49.669	-0.101	-0.101	0.000	0.000	0.000	0.000
213	A	453	ILE	0	0.025	0.016	52.740	0.003	0.003	0.000	0.000	0.000	0.000
214	A	454	LYS	1	0.831	0.907	46.704	-6.793	-6.793	0.000	0.000	0.000	0.000
215	A	455	ALA	0	0.066	0.043	51.772	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	456	SER	0	-0.002	-0.008	47.809	0.089	0.089	0.000	0.000	0.000	0.000
217	A	457	GLU	-1	-0.927	-0.964	47.258	6.431	6.431	0.000	0.000	0.000	0.000
218	A	458	GLY	0	-0.003	0.002	48.363	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	459	GLY	0	0.006	0.008	44.073	0.070	0.070	0.000	0.000	0.000	0.000
220	A	460	GLY	0	0.072	0.033	42.567	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	461	GLY	0	-0.033	-0.025	43.431	-0.081	-0.081	0.000	0.000	0.000	0.000
222	A	462	LYS	1	0.890	0.916	45.562	-6.953	-6.953	0.000	0.000	0.000	0.000
223	A	463	GLY	0	0.109	0.092	49.947	-0.072	-0.072	0.000	0.000	0.000	0.000
224	A	464	ILE	0	-0.063	-0.036	48.784	0.023	0.023	0.000	0.000	0.000	0.000
225	A	465	ARG	1	0.781	0.875	52.658	-5.795	-5.795	0.000	0.000	0.000	0.000
226	A	466	LYS	1	0.849	0.902	53.671	-5.815	-5.815	0.000	0.000	0.000	0.000
227	A	467	ALA	0	-0.002	-0.006	55.223	-0.109	-0.109	0.000	0.000	0.000	0.000
228	A	468	GLU	-1	-0.762	-0.880	57.473	5.810	5.810	0.000	0.000	0.000	0.000
229	A	469	SER	0	-0.008	-0.028	59.728	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	470	ALA	0	0.064	0.019	62.524	0.032	0.032	0.000	0.000	0.000	0.000
231	A	471	GLU	-1	-0.953	-0.976	64.398	4.688	4.688	0.000	0.000	0.000	0.000
232	A	472	ASP	-1	-0.891	-0.925	62.370	5.106	5.106	0.000	0.000	0.000	0.000
233	A	473	PHE	0	-0.020	0.002	58.314	0.040	0.040	0.000	0.000	0.000	0.000
234	A	474	PRO	0	0.046	0.015	62.194	0.046	0.046	0.000	0.000	0.000	0.000
235	A	475	ILE	0	-0.059	-0.029	64.246	0.007	0.007	0.000	0.000	0.000	0.000
236	A	476	LEU	0	0.001	-0.003	59.209	0.033	0.033	0.000	0.000	0.000	0.000
237	A	477	PHE	0	0.036	0.019	58.074	0.077	0.077	0.000	0.000	0.000	0.000
238	A	478	ARG	1	1.002	0.994	60.247	-4.802	-4.802	0.000	0.000	0.000	0.000
239	A	479	GLN	0	-0.033	-0.002	59.997	0.085	0.085	0.000	0.000	0.000	0.000
240	A	480	VAL	0	-0.012	0.006	55.034	0.042	0.042	0.000	0.000	0.000	0.000
241	A	481	GLN	0	0.030	0.007	57.397	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	482	SER	0	-0.080	-0.051	59.536	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	483	GLU	-1	-0.902	-0.928	54.030	5.927	5.927	0.000	0.000	0.000	0.000
244	A	484	ILE	0	-0.046	-0.023	51.868	0.066	0.066	0.000	0.000	0.000	0.000
245	A	485	PRO	0	0.014	0.008	55.941	0.021	0.021	0.000	0.000	0.000	0.000
246	A	486	GLY	0	-0.020	-0.013	56.965	0.048	0.048	0.000	0.000	0.000	0.000
247	A	487	SER	0	-0.016	0.022	51.877	0.071	0.071	0.000	0.000	0.000	0.000
248	A	488	PRO	0	0.043	0.023	51.211	-0.106	-0.106	0.000	0.000	0.000	0.000
249	A	489	ILE	0	-0.011	-0.002	52.688	0.087	0.087	0.000	0.000	0.000	0.000
250	A	490	PHE	0	0.027	0.013	47.136	0.015	0.015	0.000	0.000	0.000	0.000
251	A	491	LEU	0	-0.017	-0.008	52.629	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	492	MET	0	0.008	0.003	45.543	0.124	0.124	0.000	0.000	0.000	0.000
253	A	493	LYS	1	0.866	0.978	50.351	-6.157	-6.157	0.000	0.000	0.000	0.000
254	A	494	LEU	0	-0.038	-0.025	49.311	0.136	0.136	0.000	0.000	0.000	0.000
255	A	495	ALA	0	0.020	0.017	46.160	-0.043	-0.043	0.000	0.000	0.000	0.000
256	A	496	GLN	0	-0.007	-0.023	48.097	-0.062	-0.062	0.000	0.000	0.000	0.000
257	A	497	HIS	0	0.002	0.006	47.405	0.156	0.156	0.000	0.000	0.000	0.000
258	A	498	ALA	0	0.024	0.014	43.570	0.106	0.106	0.000	0.000	0.000	0.000
259	A	499	ARG	1	0.727	0.834	37.329	-8.510	-8.510	0.000	0.000	0.000	0.000
260	A	500	HIS	0	0.004	-0.004	37.435	0.139	0.139	0.000	0.000	0.000	0.000
261	A	501	LEU	0	-0.004	0.005	33.925	0.145	0.145	0.000	0.000	0.000	0.000
262	A	502	GLU	-1	-0.783	-0.868	30.644	10.168	10.168	0.000	0.000	0.000	0.000
263	A	503	VAL	0	0.040	0.027	27.838	0.235	0.235	0.000	0.000	0.000	0.000
264	A	504	GLN	0	-0.052	-0.037	24.480	0.115	0.115	0.000	0.000	0.000	0.000
265	A	505	ILE	0	-0.034	-0.009	24.833	0.300	0.300	0.000	0.000	0.000	0.000
266	A	506	LEU	0	-0.006	-0.009	18.264	0.133	0.133	0.000	0.000	0.000	0.000
267	A	507	ALA	0	0.047	0.032	22.721	0.132	0.132	0.000	0.000	0.000	0.000
268	A	508	ASP	-1	-0.729	-0.854	20.501	14.891	14.891	0.000	0.000	0.000	0.000
269	A	509	GLN	0	-0.016	-0.021	22.486	-0.731	-0.731	0.000	0.000	0.000	0.000
270	A	510	TYR	0	-0.098	-0.069	20.773	-0.595	-0.595	0.000	0.000	0.000	0.000
271	A	511	GLY	0	0.051	0.046	25.312	-0.215	-0.215	0.000	0.000	0.000	0.000
272	A	512	ASN	0	-0.076	-0.042	21.903	-0.374	-0.374	0.000	0.000	0.000	0.000
273	A	513	ALA	0	-0.008	-0.033	23.735	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	514	VAL	0	-0.040	-0.005	19.507	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	515	SER	0	0.012	-0.029	22.977	-0.069	-0.069	0.000	0.000	0.000	0.000
276	A	516	LEU	0	-0.083	-0.051	19.014	0.807	0.807	0.000	0.000	0.000	0.000
277	A	517	PHE	0	0.043	0.021	20.564	-0.123	-0.123	0.000	0.000	0.000	0.000
278	A	518	GLY	0	0.046	0.004	25.223	-0.224	-0.224	0.000	0.000	0.000	0.000
279	A	519	ARG	1	0.749	0.851	26.260	-11.132	-11.132	0.000	0.000	0.000	0.000
280	A	520	ASP	-1	-0.779	-0.875	29.984	8.880	8.880	0.000	0.000	0.000	0.000
281	A	521	CYS	0	-0.104	-0.042	33.536	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	522	SER	0	0.039	-0.007	35.702	-0.293	-0.293	0.000	0.000	0.000	0.000
283	A	523	ILE	0	0.000	0.008	37.679	-0.302	-0.302	0.000	0.000	0.000	0.000
284	A	524	GLN	0	0.103	0.054	39.177	0.151	0.151	0.000	0.000	0.000	0.000
285	A	525	ARG	1	0.869	0.910	41.476	-7.311	-7.311	0.000	0.000	0.000	0.000
286	A	526	ARG	1	0.910	0.951	40.413	-7.530	-7.530	0.000	0.000	0.000	0.000
287	A	527	HIS	0	0.024	0.007	44.447	0.125	0.125	0.000	0.000	0.000	0.000
288	A	528	GLN	0	0.027	0.021	39.790	0.188	0.188	0.000	0.000	0.000	0.000
289	A	529	LYS	1	0.923	0.948	32.710	-9.879	-9.879	0.000	0.000	0.000	0.000
290	A	530	ILE	0	-0.098	-0.042	37.482	0.024	0.024	0.000	0.000	0.000	0.000
291	A	531	VAL	0	0.009	-0.001	34.329	0.158	0.158	0.000	0.000	0.000	0.000
292	A	532	GLU	-1	-0.798	-0.869	30.837	9.988	9.988	0.000	0.000	0.000	0.000
293	A	533	GLU	-1	-0.741	-0.810	30.345	9.766	9.766	0.000	0.000	0.000	0.000
294	A	534	ALA	0	0.011	0.037	25.822	-0.045	-0.045	0.000	0.000	0.000	0.000
295	A	535	PRO	0	0.076	0.030	25.822	0.182	0.182	0.000	0.000	0.000	0.000
296	A	536	ALA	0	-0.008	-0.019	27.693	-0.326	-0.326	0.000	0.000	0.000	0.000
297	A	537	THR	0	0.001	-0.012	30.658	-0.207	-0.207	0.000	0.000	0.000	0.000
298	A	538	ILE	0	-0.031	0.004	32.773	-0.174	-0.174	0.000	0.000	0.000	0.000
299	A	539	ALA	0	-0.013	0.006	34.462	-0.281	-0.281	0.000	0.000	0.000	0.000
300	A	540	PRO	0	0.016	0.001	34.167	0.283	0.283	0.000	0.000	0.000	0.000
301	A	541	LEU	0	0.048	0.025	28.083	-0.039	-0.039	0.000	0.000	0.000	0.000
302	A	542	ALA	0	0.021	0.020	31.954	0.095	0.095	0.000	0.000	0.000	0.000
303	A	543	ILE	0	-0.016	-0.014	33.881	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	544	PHE	0	0.003	-0.009	28.590	-0.057	-0.057	0.000	0.000	0.000	0.000
305	A	545	GLU	-1	-0.789	-0.889	28.171	11.487	11.487	0.000	0.000	0.000	0.000
306	A	546	PHE	0	-0.019	-0.002	30.562	0.062	0.062	0.000	0.000	0.000	0.000
307	A	547	MET	0	-0.012	0.005	33.099	-0.120	-0.120	0.000	0.000	0.000	0.000
308	A	548	GLU	-1	-0.782	-0.875	26.347	12.425	12.425	0.000	0.000	0.000	0.000
309	A	549	GLN	0	-0.007	0.008	29.779	-0.103	-0.103	0.000	0.000	0.000	0.000
310	A	550	CYS	0	-0.045	-0.024	30.861	-0.172	-0.172	0.000	0.000	0.000	0.000
311	A	551	ALA	0	0.002	0.005	30.150	-0.100	-0.100	0.000	0.000	0.000	0.000
312	A	552	ILE	0	0.008	-0.010	26.043	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	553	ARG	1	0.855	0.923	29.353	-9.084	-9.084	0.000	0.000	0.000	0.000
314	A	554	LEU	0	0.021	0.028	32.387	-0.140	-0.140	0.000	0.000	0.000	0.000
315	A	555	ALA	0	-0.001	-0.009	28.761	-0.073	-0.073	0.000	0.000	0.000	0.000
316	A	556	LYS	1	0.874	0.940	26.530	-11.837	-11.837	0.000	0.000	0.000	0.000
317	A	557	THR	0	-0.011	0.004	30.665	-0.161	-0.161	0.000	0.000	0.000	0.000
318	A	558	VAL	0	-0.009	-0.004	32.908	-0.223	-0.223	0.000	0.000	0.000	0.000
319	A	559	GLY	0	0.030	0.015	31.097	-0.069	-0.069	0.000	0.000	0.000	0.000
320	A	560	TYR	0	-0.053	-0.069	26.867	-0.175	-0.175	0.000	0.000	0.000	0.000
321	A	561	VAL	0	0.001	0.002	24.669	0.296	0.296	0.000	0.000	0.000	0.000
322	A	562	SER	0	0.009	0.005	23.021	-0.149	-0.149	0.000	0.000	0.000	0.000
323	A	563	ALA	0	0.005	0.000	22.727	0.072	0.072	0.000	0.000	0.000	0.000
324	A	564	GLY	0	0.030	0.043	24.488	-0.435	-0.435	0.000	0.000	0.000	0.000
325	A	565	THR	0	-0.036	-0.009	27.301	0.566	0.566	0.000	0.000	0.000	0.000
326	A	566	VAL	0	-0.001	0.012	29.861	-0.330	-0.330	0.000	0.000	0.000	0.000
327	A	567	GLU	-1	-0.855	-0.929	32.536	9.528	9.528	0.000	0.000	0.000	0.000
328	A	568	TYR	0	0.009	-0.025	32.870	-0.299	-0.299	0.000	0.000	0.000	0.000
329	A	569	LEU	0	-0.043	-0.018	37.426	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	570	TYR	0	0.050	0.020	38.247	0.045	0.045	0.000	0.000	0.000	0.000
331	A	571	SER	0	0.040	0.007	40.330	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	572	GLN	0	-0.020	-0.003	42.889	0.091	0.091	0.000	0.000	0.000	0.000
333	A	573	ASP	-1	-0.897	-0.926	44.513	7.150	7.150	0.000	0.000	0.000	0.000
334	A	574	GLY	0	0.001	-0.001	41.605	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	575	SER	0	-0.095	-0.054	41.280	0.177	0.177	0.000	0.000	0.000	0.000
336	A	576	PHE	0	0.016	-0.018	37.414	0.096	0.096	0.000	0.000	0.000	0.000
337	A	577	HIS	0	-0.035	-0.024	40.487	-0.110	-0.110	0.000	0.000	0.000	0.000
338	A	578	PHE	0	0.008	0.002	36.111	0.160	0.160	0.000	0.000	0.000	0.000
339	A	579	LEU	0	-0.035	-0.015	38.625	-0.282	-0.282	0.000	0.000	0.000	0.000
340	A	580	GLU	-1	-0.890	-0.953	37.190	7.918	7.918	0.000	0.000	0.000	0.000
341	A	581	LEU	0	0.005	0.019	30.716	0.226	0.226	0.000	0.000	0.000	0.000
342	A	582	ASN	0	-0.053	-0.028	32.514	-0.085	-0.085	0.000	0.000	0.000	0.000
343	A	583	PRO	0	0.003	0.002	31.147	0.407	0.407	0.000	0.000	0.000	0.000
344	A	584	ARG	1	0.817	0.887	28.804	-9.478	-9.478	0.000	0.000	0.000	0.000
345	A	585	LEU	0	0.008	0.017	23.144	0.056	0.056	0.000	0.000	0.000	0.000
346	A	586	GLN	0	0.051	0.024	26.941	-0.110	-0.110	0.000	0.000	0.000	0.000
347	A	587	VAL	0	-0.008	0.000	27.241	0.444	0.444	0.000	0.000	0.000	0.000
348	A	588	GLU	-1	-0.808	-0.915	27.647	10.334	10.334	0.000	0.000	0.000	0.000
349	A	589	HIS	0	0.014	0.012	21.760	0.761	0.761	0.000	0.000	0.000	0.000
350	A	590	PRO	0	0.016	-0.002	21.952	0.549	0.549	0.000	0.000	0.000	0.000
351	A	591	CYS	0	-0.025	-0.008	22.225	0.322	0.322	0.000	0.000	0.000	0.000
352	A	592	THR	0	0.076	0.035	21.723	0.155	0.155	0.000	0.000	0.000	0.000
353	A	593	GLU	-1	-0.836	-0.893	18.273	16.538	16.538	0.000	0.000	0.000	0.000
354	A	594	MET	0	-0.011	-0.005	17.957	1.251	1.251	0.000	0.000	0.000	0.000
355	A	595	ILE	0	-0.022	0.010	18.988	0.782	0.782	0.000	0.000	0.000	0.000
356	A	596	ALA	0	0.023	0.009	18.525	0.214	0.214	0.000	0.000	0.000	0.000
357	A	597	ASP	-1	-0.869	-0.919	12.841	24.855	24.855	0.000	0.000	0.000	0.000
358	A	598	VAL	0	-0.019	0.001	13.657	1.443	1.443	0.000	0.000	0.000	0.000
359	A	599	ASN	0	-0.057	-0.037	13.257	-2.519	-2.519	0.000	0.000	0.000	0.000
360	A	600	LEU	0	0.056	0.004	15.589	0.080	0.080	0.000	0.000	0.000	0.000
361	A	601	PRO	0	-0.040	-0.016	18.708	-0.174	-0.174	0.000	0.000	0.000	0.000
362	A	602	ALA	0	0.035	0.013	14.143	-0.274	-0.274	0.000	0.000	0.000	0.000
363	A	603	ALA	0	0.011	0.033	15.779	0.429	0.429	0.000	0.000	0.000	0.000
364	A	604	GLN	0	0.008	-0.003	16.607	-0.320	-0.320	0.000	0.000	0.000	0.000
365	A	605	LEU	0	-0.021	-0.013	16.801	-0.521	-0.521	0.000	0.000	0.000	0.000
366	A	606	GLN	0	-0.015	-0.030	12.124	1.172	1.172	0.000	0.000	0.000	0.000
367	A	607	ILE	0	0.020	0.015	16.728	-0.213	-0.213	0.000	0.000	0.000	0.000
368	A	608	ALA	0	0.000	0.007	19.634	-0.566	-0.566	0.000	0.000	0.000	0.000
369	A	609	MET	0	-0.113	-0.049	16.775	-0.141	-0.141	0.000	0.000	0.000	0.000
370	A	610	GLY	0	0.094	0.054	20.350	0.050	0.050	0.000	0.000	0.000	0.000
371	A	611	VAL	0	-0.070	-0.021	14.185	0.154	0.154	0.000	0.000	0.000	0.000
372	A	612	PRO	0	0.002	0.004	16.861	-0.340	-0.340	0.000	0.000	0.000	0.000
373	A	613	LEU	0	0.050	0.015	16.383	1.377	1.377	0.000	0.000	0.000	0.000
374	A	614	HIS	0	-0.028	0.003	15.465	0.849	0.849	0.000	0.000	0.000	0.000
375	A	615	ARG	1	0.837	0.940	10.966	-22.844	-22.844	0.000	0.000	0.000	0.000
376	A	616	LEU	0	-0.002	0.003	11.704	1.836	1.836	0.000	0.000	0.000	0.000
377	A	617	LYS	1	0.925	0.975	5.559	-36.716	-36.716	0.000	0.000	0.000	0.000
378	A	618	ASP	-1	-0.820	-0.927	9.424	27.757	27.757	0.000	0.000	0.000	0.000
379	A	619	ILE	0	0.007	0.008	11.545	-1.077	-1.077	0.000	0.000	0.000	0.000
380	A	620	ARG	1	0.750	0.855	9.806	-26.657	-26.657	0.000	0.000	0.000	0.000
381	A	621	LEU	0	-0.033	-0.016	7.310	0.238	0.238	0.000	0.000	0.000	0.000
382	A	622	LEU	0	-0.018	0.016	11.347	-1.165	-1.165	0.000	0.000	0.000	0.000
383	A	623	TYR	0	-0.009	-0.027	14.676	-1.481	-1.481	0.000	0.000	0.000	0.000
384	A	624	GLY	0	-0.009	0.014	13.653	-0.624	-0.624	0.000	0.000	0.000	0.000
385	A	625	GLU	-1	-0.852	-0.908	12.142	23.896	23.896	0.000	0.000	0.000	0.000
386	A	626	SER	0	-0.066	-0.036	8.047	3.262	3.262	0.000	0.000	0.000	0.000
387	A	627	PRO	0	0.054	0.006	4.269	-3.070	-2.852	0.000	-0.026	-0.191	0.000
388	A	628	TRP	0	-0.013	-0.054	1.690	-27.445	-33.408	15.955	-5.543	-4.449	0.058
389	A	629	GLY	0	0.002	0.031	6.987	-2.542	-2.542	0.000	0.000	0.000	0.000
390	A	630	VAL	0	0.003	-0.034	10.311	-0.515	-0.515	0.000	0.000	0.000	0.000
391	A	631	THR	0	-0.004	0.005	13.467	-0.922	-0.922	0.000	0.000	0.000	0.000
392	A	632	PRO	0	0.042	0.014	15.763	0.882	0.882	0.000	0.000	0.000	0.000
393	A	633	ILE	0	0.029	0.018	14.136	0.398	0.398	0.000	0.000	0.000	0.000
394	A	634	SER	0	-0.027	-0.010	18.713	-0.503	-0.503	0.000	0.000	0.000	0.000
395	A	635	PHE	0	0.013	-0.002	17.622	0.359	0.359	0.000	0.000	0.000	0.000
396	A	636	GLU	-1	-0.899	-0.944	22.458	11.344	11.344	0.000	0.000	0.000	0.000
397	A	637	THR	0	-0.001	-0.014	24.696	-0.361	-0.361	0.000	0.000	0.000	0.000
398	A	638	PRO	0	-0.024	-0.030	20.855	0.186	0.186	0.000	0.000	0.000	0.000
399	A	639	SER	0	-0.068	-0.032	23.817	-0.027	-0.027	0.000	0.000	0.000	0.000
400	A	640	ASN	0	0.004	-0.009	24.573	-0.160	-0.160	0.000	0.000	0.000	0.000
401	A	641	PRO	0	-0.004	0.015	19.569	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	642	PRO	0	-0.011	0.012	19.063	0.349	0.349	0.000	0.000	0.000	0.000
403	A	643	LEU	0	0.001	-0.006	19.992	-0.895	-0.895	0.000	0.000	0.000	0.000
404	A	644	ALA	0	-0.019	-0.005	20.360	0.703	0.703	0.000	0.000	0.000	0.000
405	A	645	ARG	1	0.811	0.891	14.309	-20.049	-20.049	0.000	0.000	0.000	0.000
406	A	646	GLY	0	0.010	0.008	20.754	-0.115	-0.115	0.000	0.000	0.000	0.000
407	A	647	HIS	0	-0.036	-0.021	23.958	-0.009	-0.009	0.000	0.000	0.000	0.000
408	A	648	VAL	0	-0.022	-0.017	23.770	0.122	0.122	0.000	0.000	0.000	0.000
409	A	649	ILE	0	-0.029	0.003	26.858	-0.314	-0.314	0.000	0.000	0.000	0.000
410	A	650	ALA	0	0.023	-0.005	28.909	0.224	0.224	0.000	0.000	0.000	0.000
411	A	651	ALA	0	-0.002	0.004	30.610	-0.317	-0.317	0.000	0.000	0.000	0.000
412	A	652	ARG	1	0.879	0.939	33.608	-8.403	-8.403	0.000	0.000	0.000	0.000
413	A	653	ILE	0	-0.017	-0.005	33.855	-0.261	-0.261	0.000	0.000	0.000	0.000
414	A	654	THR	0	-0.061	-0.040	37.075	-0.047	-0.047	0.000	0.000	0.000	0.000
415	A	667	GLY	0	0.014	-0.008	34.776	-0.042	-0.042	0.000	0.000	0.000	0.000
416	A	668	THR	0	-0.063	-0.033	33.222	0.211	0.211	0.000	0.000	0.000	0.000
417	A	669	VAL	0	-0.036	-0.042	28.642	-0.037	-0.037	0.000	0.000	0.000	0.000
418	A	670	GLN	0	-0.018	0.001	30.976	-0.069	-0.069	0.000	0.000	0.000	0.000
419	A	671	GLU	-1	-0.805	-0.886	25.551	11.423	11.423	0.000	0.000	0.000	0.000
420	A	672	LEU	0	-0.028	-0.026	28.766	-0.342	-0.342	0.000	0.000	0.000	0.000
421	A	673	ASN	0	-0.018	-0.011	28.374	0.146	0.146	0.000	0.000	0.000	0.000
422	A	674	PHE	0	0.026	0.018	28.308	-0.398	-0.398	0.000	0.000	0.000	0.000
423	A	675	ARG	1	0.964	0.994	28.437	-9.091	-9.091	0.000	0.000	0.000	0.000
424	A	676	SER	0	-0.064	-0.048	30.324	0.142	0.142	0.000	0.000	0.000	0.000
425	A	677	SER	0	0.010	-0.001	30.474	0.016	0.016	0.000	0.000	0.000	0.000
426	A	678	LYS	1	0.872	0.933	25.769	-10.758	-10.758	0.000	0.000	0.000	0.000
427	A	679	ASN	0	0.012	0.029	23.999	0.606	0.606	0.000	0.000	0.000	0.000
428	A	680	VAL	0	0.014	0.000	25.124	0.047	0.047	0.000	0.000	0.000	0.000
429	A	681	TRP	0	-0.021	-0.003	23.115	0.118	0.118	0.000	0.000	0.000	0.000
430	A	682	GLY	0	0.066	0.020	26.309	-0.241	-0.241	0.000	0.000	0.000	0.000
431	A	683	TYR	0	-0.082	-0.032	28.029	0.156	0.156	0.000	0.000	0.000	0.000
432	A	684	PHE	0	0.030	0.011	30.058	-0.221	-0.221	0.000	0.000	0.000	0.000
433	A	685	SER	0	0.022	0.018	32.892	0.222	0.222	0.000	0.000	0.000	0.000
434	A	686	VAL	0	-0.016	-0.002	34.819	-0.151	-0.151	0.000	0.000	0.000	0.000
435	A	699	GLN	0	0.038	0.020	38.180	0.029	0.029	0.000	0.000	0.000	0.000
436	A	700	PHE	0	-0.061	-0.035	34.774	-0.173	-0.173	0.000	0.000	0.000	0.000
437	A	701	GLY	0	0.022	0.002	33.407	0.153	0.153	0.000	0.000	0.000	0.000
438	A	702	HIS	0	-0.026	0.015	30.026	-0.162	-0.162	0.000	0.000	0.000	0.000
439	A	703	CYS	0	-0.036	-0.004	29.843	0.132	0.132	0.000	0.000	0.000	0.000
440	A	704	PHE	0	-0.005	-0.021	25.985	-0.195	-0.195	0.000	0.000	0.000	0.000
441	A	705	SER	0	-0.024	-0.017	27.103	0.254	0.254	0.000	0.000	0.000	0.000
442	A	706	TRP	0	-0.031	-0.022	21.685	-0.157	-0.157	0.000	0.000	0.000	0.000
443	A	707	GLY	0	0.022	-0.001	25.346	-0.267	-0.267	0.000	0.000	0.000	0.000
444	A	708	GLU	-1	-0.908	-0.967	22.832	14.181	14.181	0.000	0.000	0.000	0.000
445	A	709	ASN	0	-0.004	-0.004	25.731	-0.136	-0.136	0.000	0.000	0.000	0.000
446	A	710	ARG	1	0.843	0.875	28.764	-9.215	-9.215	0.000	0.000	0.000	0.000
447	A	711	GLU	-1	-0.940	-0.956	31.358	9.076	9.076	0.000	0.000	0.000	0.000
448	A	712	GLU	-1	-0.781	-0.884	27.313	11.882	11.882	0.000	0.000	0.000	0.000
449	A	713	ALA	0	0.013	0.015	28.580	-0.034	-0.034	0.000	0.000	0.000	0.000
450	A	714	ILE	0	0.030	0.019	29.919	-0.133	-0.133	0.000	0.000	0.000	0.000
451	A	715	SER	0	0.008	0.003	33.280	-0.216	-0.216	0.000	0.000	0.000	0.000
452	A	716	ASN	0	-0.068	-0.057	27.849	-0.385	-0.385	0.000	0.000	0.000	0.000
453	A	717	MET	0	-0.018	-0.004	30.626	-0.081	-0.081	0.000	0.000	0.000	0.000
454	A	718	VAL	0	-0.003	-0.002	32.723	-0.210	-0.210	0.000	0.000	0.000	0.000
455	A	719	VAL	0	-0.026	-0.016	33.398	-0.234	-0.234	0.000	0.000	0.000	0.000
456	A	720	ALA	0	0.021	0.017	31.438	-0.105	-0.105	0.000	0.000	0.000	0.000
457	A	721	LEU	0	-0.028	-0.020	33.490	-0.184	-0.184	0.000	0.000	0.000	0.000
458	A	722	LYS	1	0.887	0.935	36.422	-8.172	-8.172	0.000	0.000	0.000	0.000
459	A	723	GLU	-1	-0.752	-0.847	32.904	9.509	9.509	0.000	0.000	0.000	0.000
460	A	724	LEU	0	-0.039	-0.041	34.543	-0.099	-0.099	0.000	0.000	0.000	0.000
461	A	725	SER	0	-0.080	-0.030	36.975	-0.205	-0.205	0.000	0.000	0.000	0.000
462	A	726	ILE	0	-0.026	0.004	38.517	-0.224	-0.224	0.000	0.000	0.000	0.000
463	A	727	ARG	1	0.775	0.869	33.152	-9.062	-9.062	0.000	0.000	0.000	0.000
464	A	728	GLY	0	0.034	0.024	40.334	-0.149	-0.149	0.000	0.000	0.000	0.000
465	A	729	ASP	-1	-0.871	-0.926	39.556	7.771	7.771	0.000	0.000	0.000	0.000
466	A	730	PHE	0	-0.018	-0.012	37.411	-0.142	-0.142	0.000	0.000	0.000	0.000
467	A	731	ARG	1	0.902	0.949	40.880	-6.770	-6.770	0.000	0.000	0.000	0.000
468	A	732	THR	0	0.079	0.037	43.769	0.037	0.037	0.000	0.000	0.000	0.000
469	A	733	THR	0	-0.013	-0.012	39.600	0.020	0.020	0.000	0.000	0.000	0.000
470	A	734	VAL	0	0.021	0.006	38.448	0.079	0.079	0.000	0.000	0.000	0.000
471	A	735	GLU	-1	-0.904	-0.947	40.879	6.871	6.871	0.000	0.000	0.000	0.000
472	A	736	TYR	0	-0.049	-0.024	42.226	0.009	0.009	0.000	0.000	0.000	0.000
473	A	737	LEU	0	-0.024	-0.026	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	738	ILE	0	0.019	0.011	39.471	0.071	0.071	0.000	0.000	0.000	0.000
475	A	739	ASN	0	-0.009	-0.001	41.042	-0.093	-0.093	0.000	0.000	0.000	0.000
476	A	740	LEU	0	-0.065	-0.033	41.124	-0.015	-0.015	0.000	0.000	0.000	0.000
477	A	741	LEU	0	-0.007	-0.015	36.045	0.007	0.007	0.000	0.000	0.000	0.000
478	A	742	GLU	-1	-0.814	-0.893	39.673	7.975	7.975	0.000	0.000	0.000	0.000
479	A	743	THR	0	-0.093	-0.035	42.075	-0.174	-0.174	0.000	0.000	0.000	0.000
480	A	744	GLU	-1	-0.815	-0.926	42.834	7.586	7.586	0.000	0.000	0.000	0.000
481	A	745	SER	0	-0.069	-0.035	43.393	0.128	0.128	0.000	0.000	0.000	0.000
482	A	746	PHE	0	0.015	0.014	35.576	0.148	0.148	0.000	0.000	0.000	0.000
483	A	747	GLN	0	-0.037	-0.025	38.778	0.377	0.377	0.000	0.000	0.000	0.000
484	A	748	ASN	0	-0.059	-0.036	38.971	0.255	0.255	0.000	0.000	0.000	0.000
485	A	749	ASN	0	-0.035	0.006	35.882	-0.058	-0.058	0.000	0.000	0.000	0.000
486	A	750	ASP	-1	-0.773	-0.864	39.661	7.365	7.365	0.000	0.000	0.000	0.000
487	A	751	ILE	0	-0.068	-0.019	41.124	0.056	0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:241:ASP)