FMO DATABASE

FMODB ID: 37J4L

Calculation Name: 2HJW-A-Xray372

Preferred Name: Acetyl-CoA carboxylase 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2HJW

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	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	500
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9986078.4221
FMO2-HF: Nuclear repulsion	9790496.018037
FMO2-HF: Total energy	-195582.404063
FMO2-MP2: Total energy	-196152.636895

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:239:HIS)

Summations of interaction energy for fragment #1(A:239:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-13.449	-12.468	6.79	-3.589	-4.182	-0.032

Interaction energy analysis for fragmet #1(A:239:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / 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	241	ASP	-1	-0.723	-0.814	1.974	-19.228	-18.881	6.271	-3.295	-3.323	-0.033
4	A	242	PHE	0	-0.051	-0.051	2.375	1.236	1.870	0.519	-0.294	-0.859	0.001
5	A	243	THR	0	-0.072	-0.032	7.025	0.996	0.996	0.000	0.000	0.000	0.000
6	A	244	VAL	0	-0.056	-0.037	9.486	-0.102	-0.102	0.000	0.000	0.000	0.000
7	A	245	ALA	0	0.014	0.005	12.586	0.071	0.071	0.000	0.000	0.000	0.000
8	A	246	SER	0	-0.007	-0.013	15.286	0.098	0.098	0.000	0.000	0.000	0.000
9	A	247	PRO	0	0.077	0.027	17.703	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	248	ALA	0	0.053	0.034	19.751	0.014	0.014	0.000	0.000	0.000	0.000
11	A	249	GLU	-1	-0.805	-0.868	14.728	-1.286	-1.286	0.000	0.000	0.000	0.000
12	A	250	PHE	0	0.009	0.004	14.740	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	251	VAL	0	0.040	0.012	17.062	0.018	0.018	0.000	0.000	0.000	0.000
14	A	252	THR	0	-0.022	-0.009	19.215	0.053	0.053	0.000	0.000	0.000	0.000
15	A	253	ARG	1	0.796	0.884	12.141	1.321	1.321	0.000	0.000	0.000	0.000
16	A	254	PHE	0	-0.044	-0.041	11.962	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	255	GLY	0	-0.010	0.010	17.756	0.062	0.062	0.000	0.000	0.000	0.000
18	A	256	GLY	0	0.009	0.009	21.448	0.042	0.042	0.000	0.000	0.000	0.000
19	A	257	ASP	-1	-0.911	-0.964	23.521	-0.237	-0.237	0.000	0.000	0.000	0.000
20	A	258	ARG	1	0.900	0.955	25.893	0.213	0.213	0.000	0.000	0.000	0.000
21	A	259	VAL	0	-0.010	-0.003	23.484	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	260	ILE	0	-0.034	-0.021	24.227	0.033	0.033	0.000	0.000	0.000	0.000
23	A	261	GLU	-1	-0.855	-0.925	23.460	-0.463	-0.463	0.000	0.000	0.000	0.000
24	A	262	LYS	1	0.827	0.933	24.688	0.247	0.247	0.000	0.000	0.000	0.000
25	A	263	VAL	0	0.015	0.015	26.297	0.013	0.013	0.000	0.000	0.000	0.000
26	A	264	LEU	0	-0.014	0.001	29.242	0.001	0.001	0.000	0.000	0.000	0.000
27	A	265	ILE	0	-0.040	-0.019	28.920	0.003	0.003	0.000	0.000	0.000	0.000
28	A	266	ALA	0	0.001	-0.008	33.094	0.004	0.004	0.000	0.000	0.000	0.000
29	A	267	ASN	0	-0.023	-0.035	34.641	0.012	0.012	0.000	0.000	0.000	0.000
30	A	268	ASN	0	-0.019	-0.021	35.800	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	269	GLY	0	0.051	0.025	35.331	0.003	0.003	0.000	0.000	0.000	0.000
32	A	270	ILE	0	0.051	0.012	30.805	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	271	ALA	0	0.012	0.031	31.256	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	272	ALA	0	-0.010	-0.011	30.582	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	273	VAL	0	0.013	-0.002	28.460	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	274	LYS	1	0.775	0.864	24.408	0.046	0.046	0.000	0.000	0.000	0.000
37	A	275	CYS	0	-0.005	0.008	25.622	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	276	MET	0	-0.016	0.001	24.834	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	277	ARG	1	0.847	0.905	22.801	0.048	0.048	0.000	0.000	0.000	0.000
40	A	278	SER	0	0.047	0.025	21.210	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	279	ILE	0	-0.002	0.016	19.873	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	280	ARG	1	0.819	0.887	19.256	0.201	0.201	0.000	0.000	0.000	0.000
43	A	281	ARG	1	0.825	0.912	12.217	0.163	0.163	0.000	0.000	0.000	0.000
44	A	282	TRP	0	0.023	0.005	15.057	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	283	ALA	0	0.022	0.002	14.594	-0.117	-0.117	0.000	0.000	0.000	0.000
46	A	284	TYR	0	-0.032	-0.025	12.309	-0.145	-0.145	0.000	0.000	0.000	0.000
47	A	285	GLU	-1	-0.827	-0.889	10.152	-0.446	-0.446	0.000	0.000	0.000	0.000
48	A	286	MET	0	-0.020	0.006	9.979	-0.270	-0.270	0.000	0.000	0.000	0.000
49	A	287	PHE	0	-0.002	-0.001	12.177	-0.186	-0.186	0.000	0.000	0.000	0.000
50	A	288	ARG	1	0.830	0.909	6.256	3.637	3.637	0.000	0.000	0.000	0.000
51	A	289	ASN	0	0.018	0.008	13.098	0.175	0.175	0.000	0.000	0.000	0.000
52	A	290	GLU	-1	-0.818	-0.900	16.868	-0.267	-0.267	0.000	0.000	0.000	0.000
53	A	291	ARG	1	0.746	0.844	19.107	0.324	0.324	0.000	0.000	0.000	0.000
54	A	292	ALA	0	-0.025	-0.004	18.304	0.011	0.011	0.000	0.000	0.000	0.000
55	A	293	ILE	0	-0.003	0.011	20.324	0.005	0.005	0.000	0.000	0.000	0.000
56	A	294	ARG	1	0.809	0.909	22.760	0.349	0.349	0.000	0.000	0.000	0.000
57	A	295	PHE	0	0.065	0.012	23.562	0.017	0.017	0.000	0.000	0.000	0.000
58	A	296	VAL	0	-0.008	-0.009	28.432	0.006	0.006	0.000	0.000	0.000	0.000
59	A	297	VAL	0	0.027	0.009	31.875	0.005	0.005	0.000	0.000	0.000	0.000
60	A	298	MET	0	0.045	0.036	34.404	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	299	VAL	0	-0.003	0.000	37.682	0.002	0.002	0.000	0.000	0.000	0.000
62	A	300	THR	0	0.017	0.019	40.154	0.001	0.001	0.000	0.000	0.000	0.000
63	A	301	PRO	0	0.008	-0.015	43.419	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	302	GLU	-1	-0.776	-0.889	45.573	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	303	ASP	-1	-0.732	-0.825	39.994	-0.076	-0.076	0.000	0.000	0.000	0.000
66	A	304	LEU	0	-0.004	0.004	40.702	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	305	LYS	1	0.848	0.924	42.316	0.066	0.066	0.000	0.000	0.000	0.000
68	A	306	ALA	0	0.031	0.015	42.845	0.002	0.002	0.000	0.000	0.000	0.000
69	A	307	ASN	0	-0.027	-0.007	39.121	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	308	ALA	0	0.062	0.030	37.270	0.000	0.000	0.000	0.000	0.000	0.000
71	A	309	GLU	-1	-0.749	-0.863	32.667	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	310	TYR	0	0.008	-0.029	31.685	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	311	ILE	0	-0.022	-0.001	32.230	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	312	LYS	1	0.808	0.891	32.717	0.088	0.088	0.000	0.000	0.000	0.000
75	A	313	MET	0	-0.030	0.019	27.431	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	314	ALA	0	0.032	0.025	28.072	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	315	ASP	-1	-0.791	-0.876	26.372	-0.305	-0.305	0.000	0.000	0.000	0.000
78	A	316	HIS	0	-0.009	-0.008	29.451	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	317	TYR	0	0.011	0.005	33.059	0.003	0.003	0.000	0.000	0.000	0.000
80	A	318	VAL	0	0.005	0.004	35.982	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	319	PRO	0	-0.011	-0.012	39.300	0.004	0.004	0.000	0.000	0.000	0.000
82	A	320	VAL	0	-0.021	0.004	41.547	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	321	PRO	0	0.015	-0.003	44.245	0.003	0.003	0.000	0.000	0.000	0.000
84	A	322	GLY	0	0.079	0.046	46.740	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	323	GLY	0	-0.036	-0.009	48.220	0.001	0.001	0.000	0.000	0.000	0.000
86	A	324	PRO	0	0.004	0.002	47.780	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	325	ASN	0	0.081	0.013	43.531	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	326	ASN	0	0.012	0.018	45.460	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	327	ASN	0	-0.060	-0.039	47.978	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	328	ASN	0	-0.037	-0.033	43.239	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	329	TYR	0	-0.041	-0.047	38.698	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	330	ALA	0	0.022	-0.011	40.831	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	331	ASN	0	-0.055	-0.016	43.502	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	332	VAL	0	0.036	0.019	41.993	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	333	GLU	-1	-0.871	-0.934	42.888	-0.083	-0.083	0.000	0.000	0.000	0.000
96	A	334	LEU	0	0.000	0.001	43.105	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	335	ILE	0	-0.009	-0.006	38.020	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	336	VAL	0	0.007	-0.003	39.257	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	337	ASP	-1	-0.838	-0.888	40.564	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	338	ILE	0	-0.001	-0.013	37.819	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	339	ALA	0	-0.005	-0.008	36.327	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	340	LYS	1	0.881	0.939	36.681	0.108	0.108	0.000	0.000	0.000	0.000
103	A	341	ARG	1	0.790	0.869	39.319	0.111	0.111	0.000	0.000	0.000	0.000
104	A	342	ILE	0	-0.038	0.008	33.847	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	343	PRO	0	-0.008	0.011	34.537	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	344	VAL	0	-0.044	-0.050	31.651	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	345	GLN	0	0.040	0.007	27.406	0.009	0.009	0.000	0.000	0.000	0.000
108	A	346	ALA	0	-0.007	0.000	28.894	0.007	0.007	0.000	0.000	0.000	0.000
109	A	347	VAL	0	-0.002	0.001	30.923	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	348	TRP	0	0.010	0.018	28.508	0.004	0.004	0.000	0.000	0.000	0.000
111	A	349	ALA	0	0.038	0.006	31.675	0.001	0.001	0.000	0.000	0.000	0.000
112	A	350	GLY	0	0.003	0.000	32.125	0.008	0.008	0.000	0.000	0.000	0.000
113	A	351	TRP	0	0.070	0.011	30.637	0.004	0.004	0.000	0.000	0.000	0.000
114	A	352	GLY	0	0.032	0.039	36.304	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	353	HIS	0	0.017	0.015	38.627	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	354	ALA	0	0.012	0.019	40.382	0.003	0.003	0.000	0.000	0.000	0.000
117	A	355	SER	0	-0.079	-0.054	36.367	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	356	GLU	-1	-0.732	-0.847	37.905	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	357	ASN	0	-0.014	-0.006	40.582	0.004	0.004	0.000	0.000	0.000	0.000
120	A	358	PRO	0	0.095	0.045	41.375	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	359	LYS	1	0.972	0.966	41.898	0.056	0.056	0.000	0.000	0.000	0.000
122	A	360	LEU	0	-0.007	-0.001	37.370	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	361	PRO	0	0.011	0.006	36.583	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	362	GLU	-1	-0.815	-0.895	38.190	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	363	LEU	0	-0.030	-0.035	41.348	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	364	LEU	0	0.002	0.014	35.601	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	365	CYS	0	0.012	0.023	37.057	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	366	LYS	1	0.847	0.927	38.021	0.083	0.083	0.000	0.000	0.000	0.000
129	A	367	ASN	0	-0.066	-0.048	39.931	0.003	0.003	0.000	0.000	0.000	0.000
130	A	368	GLY	0	0.022	0.021	36.929	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	369	VAL	0	-0.086	-0.025	33.657	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	370	ALA	0	0.028	0.005	30.480	0.011	0.011	0.000	0.000	0.000	0.000
133	A	371	PHE	0	0.034	-0.004	32.390	0.000	0.000	0.000	0.000	0.000	0.000
134	A	372	LEU	0	-0.018	0.001	26.279	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	373	GLY	0	-0.014	-0.004	29.971	0.009	0.009	0.000	0.000	0.000	0.000
136	A	374	PRO	0	0.026	0.030	32.417	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	375	PRO	0	0.007	0.002	34.214	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	376	SER	0	0.015	-0.017	36.584	0.006	0.006	0.000	0.000	0.000	0.000
139	A	377	GLU	-1	-0.836	-0.918	39.156	-0.084	-0.084	0.000	0.000	0.000	0.000
140	A	378	ALA	0	0.011	0.016	37.748	0.006	0.006	0.000	0.000	0.000	0.000
141	A	379	MET	0	-0.038	-0.004	38.793	0.003	0.003	0.000	0.000	0.000	0.000
142	A	380	TRP	0	-0.047	-0.041	41.161	0.006	0.006	0.000	0.000	0.000	0.000
143	A	381	ALA	0	-0.012	0.004	42.279	0.003	0.003	0.000	0.000	0.000	0.000
144	A	382	LEU	0	-0.066	-0.011	40.161	0.004	0.004	0.000	0.000	0.000	0.000
145	A	383	GLY	0	0.028	0.008	43.539	0.004	0.004	0.000	0.000	0.000	0.000
146	A	384	ASP	-1	-0.738	-0.838	45.313	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	385	LYS	1	0.866	0.932	47.262	0.004	0.004	0.000	0.000	0.000	0.000
148	A	386	ILE	0	-0.010	0.025	48.570	0.003	0.003	0.000	0.000	0.000	0.000
149	A	387	ALA	0	0.017	0.005	48.351	0.002	0.002	0.000	0.000	0.000	0.000
150	A	388	SER	0	0.013	-0.014	44.542	0.003	0.003	0.000	0.000	0.000	0.000
151	A	389	THR	0	-0.019	-0.029	46.189	0.004	0.004	0.000	0.000	0.000	0.000
152	A	390	VAL	0	0.012	0.019	48.541	0.003	0.003	0.000	0.000	0.000	0.000
153	A	391	VAL	0	0.017	0.024	43.895	0.002	0.002	0.000	0.000	0.000	0.000
154	A	392	ALA	0	0.008	-0.001	44.955	0.002	0.002	0.000	0.000	0.000	0.000
155	A	393	GLN	0	0.007	0.005	45.934	0.005	0.005	0.000	0.000	0.000	0.000
156	A	394	THR	0	-0.006	-0.014	47.856	0.002	0.002	0.000	0.000	0.000	0.000
157	A	395	LEU	0	-0.051	-0.004	41.820	0.002	0.002	0.000	0.000	0.000	0.000
158	A	396	GLN	0	-0.032	-0.018	44.715	0.005	0.005	0.000	0.000	0.000	0.000
159	A	397	VAL	0	-0.017	-0.001	42.699	0.005	0.005	0.000	0.000	0.000	0.000
160	A	398	PRO	0	0.002	0.003	45.527	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	399	THR	0	-0.030	-0.023	47.296	0.000	0.000	0.000	0.000	0.000	0.000
162	A	400	LEU	0	0.015	0.013	49.860	0.001	0.001	0.000	0.000	0.000	0.000
163	A	401	PRO	0	-0.003	-0.006	52.243	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	402	TRP	0	0.010	-0.011	52.762	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	403	SER	0	0.008	-0.009	56.244	0.001	0.001	0.000	0.000	0.000	0.000
166	A	404	GLY	0	0.095	0.040	56.067	0.000	0.000	0.000	0.000	0.000	0.000
167	A	405	SER	0	-0.023	-0.007	54.911	0.000	0.000	0.000	0.000	0.000	0.000
168	A	406	GLY	0	-0.028	-0.008	54.643	0.000	0.000	0.000	0.000	0.000	0.000
169	A	407	LEU	0	-0.057	-0.001	55.006	0.000	0.000	0.000	0.000	0.000	0.000
170	A	408	THR	0	-0.036	-0.019	51.680	0.000	0.000	0.000	0.000	0.000	0.000
171	A	409	VAL	0	-0.010	-0.010	50.547	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	410	GLU	-1	-0.924	-0.964	51.498	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	411	TRP	0	0.015	0.000	41.814	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	412	THR	0	-0.058	-0.053	48.066	0.004	0.004	0.000	0.000	0.000	0.000
175	A	413	GLU	-1	-0.832	-0.897	48.344	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	414	ASP	-1	-0.874	-0.930	44.288	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	415	ASP	-1	-0.839	-0.899	44.203	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	416	LEU	0	-0.016	-0.028	38.337	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	417	GLN	0	-0.050	-0.041	35.780	0.003	0.003	0.000	0.000	0.000	0.000
180	A	418	GLN	0	-0.033	0.014	38.886	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	419	GLY	0	-0.013	-0.028	40.532	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	420	LYS	1	0.685	0.847	40.841	0.032	0.032	0.000	0.000	0.000	0.000
183	A	421	ARG	1	0.831	0.907	37.323	0.074	0.074	0.000	0.000	0.000	0.000
184	A	422	ILE	0	0.016	0.010	42.108	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	423	SER	0	-0.024	-0.021	45.144	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	424	VAL	0	0.018	0.010	48.085	0.003	0.003	0.000	0.000	0.000	0.000
187	A	425	PRO	0	0.006	0.014	51.168	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	426	GLU	-1	-0.909	-0.954	54.652	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	427	ASP	-1	-0.800	-0.905	56.599	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	428	VAL	0	-0.052	-0.031	54.612	0.002	0.002	0.000	0.000	0.000	0.000
191	A	429	TYR	0	-0.025	-0.048	51.883	0.002	0.002	0.000	0.000	0.000	0.000
192	A	430	ASP	-1	-0.910	-0.965	55.494	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	431	LYS	1	0.814	0.900	59.037	0.014	0.014	0.000	0.000	0.000	0.000
194	A	432	GLY	0	0.024	0.011	56.485	0.002	0.002	0.000	0.000	0.000	0.000
195	A	433	CYS	0	-0.094	-0.011	57.366	0.000	0.000	0.000	0.000	0.000	0.000
196	A	434	VAL	0	-0.048	-0.019	59.044	0.002	0.002	0.000	0.000	0.000	0.000
197	A	435	LYS	1	0.847	0.899	62.282	0.011	0.011	0.000	0.000	0.000	0.000
198	A	436	ASP	-1	-0.881	-0.950	64.338	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	437	VAL	0	-0.009	-0.024	66.376	0.001	0.001	0.000	0.000	0.000	0.000
200	A	438	ASP	-1	-0.917	-0.940	68.423	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	439	GLU	-1	-0.749	-0.864	64.702	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	440	GLY	0	-0.012	-0.009	64.507	0.001	0.001	0.000	0.000	0.000	0.000
203	A	441	LEU	0	-0.012	-0.022	65.103	0.001	0.001	0.000	0.000	0.000	0.000
204	A	442	GLU	-1	-0.939	-0.956	67.296	0.001	0.001	0.000	0.000	0.000	0.000
205	A	443	ALA	0	-0.061	-0.036	61.914	0.001	0.001	0.000	0.000	0.000	0.000
206	A	444	ALA	0	-0.027	-0.017	62.914	0.001	0.001	0.000	0.000	0.000	0.000
207	A	445	GLU	-1	-0.884	-0.956	63.880	0.007	0.007	0.000	0.000	0.000	0.000
208	A	446	ARG	1	0.825	0.923	59.982	0.001	0.001	0.000	0.000	0.000	0.000
209	A	447	ILE	0	-0.093	-0.029	58.604	0.001	0.001	0.000	0.000	0.000	0.000
210	A	448	GLY	0	0.039	0.024	60.825	0.002	0.002	0.000	0.000	0.000	0.000
211	A	449	PHE	0	-0.007	-0.001	61.451	0.000	0.000	0.000	0.000	0.000	0.000
212	A	450	PRO	0	-0.027	-0.018	59.284	0.001	0.001	0.000	0.000	0.000	0.000
213	A	451	LEU	0	-0.015	-0.008	58.104	0.001	0.001	0.000	0.000	0.000	0.000
214	A	452	MET	0	-0.058	-0.016	54.235	0.000	0.000	0.000	0.000	0.000	0.000
215	A	453	ILE	0	0.041	0.027	57.192	0.000	0.000	0.000	0.000	0.000	0.000
216	A	454	LYS	1	0.918	0.950	50.223	0.005	0.005	0.000	0.000	0.000	0.000
217	A	455	ALA	0	0.063	0.034	55.350	0.000	0.000	0.000	0.000	0.000	0.000
218	A	456	SER	0	-0.061	-0.043	52.079	0.000	0.000	0.000	0.000	0.000	0.000
219	A	457	GLU	-1	-0.851	-0.886	50.723	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	458	GLY	0	-0.037	-0.016	52.048	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	459	GLY	0	0.032	0.012	49.285	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	460	GLY	0	-0.036	-0.021	48.478	0.000	0.000	0.000	0.000	0.000	0.000
223	A	461	GLY	0	-0.040	-0.018	49.675	0.000	0.000	0.000	0.000	0.000	0.000
224	A	462	LYS	1	0.850	0.932	52.476	0.025	0.025	0.000	0.000	0.000	0.000
225	A	463	GLY	0	0.050	0.011	53.702	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	464	ILE	0	-0.022	-0.003	51.365	0.001	0.001	0.000	0.000	0.000	0.000
227	A	465	ARG	1	0.773	0.849	56.017	0.010	0.010	0.000	0.000	0.000	0.000
228	A	466	LYS	1	0.838	0.918	58.101	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	467	ALA	0	0.019	-0.001	59.339	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	468	GLU	-1	-0.834	-0.935	61.856	0.010	0.010	0.000	0.000	0.000	0.000
231	A	469	SER	0	0.002	-0.001	64.360	0.001	0.001	0.000	0.000	0.000	0.000
232	A	470	ALA	0	0.079	0.040	67.364	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	471	GLU	-1	-0.914	-0.972	69.541	0.003	0.003	0.000	0.000	0.000	0.000
234	A	472	ASP	-1	-0.871	-0.914	67.635	0.000	0.000	0.000	0.000	0.000	0.000
235	A	473	PHE	0	-0.005	0.014	62.914	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	474	PRO	0	0.024	0.001	66.706	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	475	ILE	0	-0.039	-0.007	68.071	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	476	LEU	0	-0.017	-0.018	63.400	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	477	PHE	0	0.028	0.015	62.718	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	478	ARG	1	0.951	0.969	63.851	0.007	0.007	0.000	0.000	0.000	0.000
241	A	479	GLN	0	-0.010	0.009	63.365	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	480	VAL	0	0.005	0.007	58.470	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	481	GLN	0	0.031	0.006	60.625	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	482	SER	0	-0.039	-0.026	62.970	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	483	GLU	-1	-0.872	-0.883	58.170	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	484	ILE	0	-0.029	-0.030	54.852	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	485	PRO	0	0.007	0.014	58.316	0.000	0.000	0.000	0.000	0.000	0.000
248	A	486	GLY	0	-0.037	-0.026	59.883	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	487	SER	0	-0.027	-0.032	55.365	0.000	0.000	0.000	0.000	0.000	0.000
250	A	488	PRO	0	0.041	0.027	55.293	0.002	0.002	0.000	0.000	0.000	0.000
251	A	489	ILE	0	-0.033	-0.014	56.631	0.000	0.000	0.000	0.000	0.000	0.000
252	A	490	PHE	0	0.024	0.005	51.530	0.001	0.001	0.000	0.000	0.000	0.000
253	A	491	LEU	0	-0.010	0.000	57.312	0.000	0.000	0.000	0.000	0.000	0.000
254	A	492	MET	0	0.010	-0.005	50.678	0.000	0.000	0.000	0.000	0.000	0.000
255	A	493	LYS	1	0.841	0.925	55.164	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	494	LEU	0	-0.052	-0.024	54.077	0.000	0.000	0.000	0.000	0.000	0.000
257	A	495	ALA	0	0.041	0.017	50.534	0.002	0.002	0.000	0.000	0.000	0.000
258	A	496	GLN	0	-0.023	-0.018	52.589	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	497	HIS	0	-0.064	-0.028	50.513	0.003	0.003	0.000	0.000	0.000	0.000
260	A	498	ALA	0	0.047	0.043	48.529	0.002	0.002	0.000	0.000	0.000	0.000
261	A	499	ARG	1	0.812	0.896	41.512	-0.058	-0.058	0.000	0.000	0.000	0.000
262	A	500	HIS	0	0.003	-0.002	42.828	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	501	LEU	0	-0.002	0.001	38.504	0.003	0.003	0.000	0.000	0.000	0.000
264	A	502	GLU	-1	-0.771	-0.857	35.412	0.004	0.004	0.000	0.000	0.000	0.000
265	A	503	VAL	0	0.033	0.021	33.013	0.009	0.009	0.000	0.000	0.000	0.000
266	A	504	GLN	0	-0.022	0.017	28.591	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	505	ILE	0	0.013	-0.004	30.298	0.007	0.007	0.000	0.000	0.000	0.000
268	A	506	LEU	0	-0.022	-0.015	23.600	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	507	ALA	0	0.021	0.015	28.132	0.011	0.011	0.000	0.000	0.000	0.000
270	A	508	ASP	-1	-0.706	-0.851	25.846	-0.127	-0.127	0.000	0.000	0.000	0.000
271	A	509	GLN	0	-0.032	-0.024	27.818	0.013	0.013	0.000	0.000	0.000	0.000
272	A	510	TYR	0	-0.095	-0.055	25.666	0.005	0.005	0.000	0.000	0.000	0.000
273	A	511	GLY	0	0.046	0.046	30.482	0.010	0.010	0.000	0.000	0.000	0.000
274	A	512	ASN	0	-0.120	-0.064	26.857	0.031	0.031	0.000	0.000	0.000	0.000
275	A	513	ALA	0	0.012	-0.015	28.889	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	514	VAL	0	-0.036	-0.004	25.202	0.010	0.010	0.000	0.000	0.000	0.000
277	A	515	SER	0	0.028	-0.012	28.672	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	516	LEU	0	-0.090	-0.053	24.059	0.003	0.003	0.000	0.000	0.000	0.000
279	A	517	PHE	0	0.036	0.014	24.642	0.003	0.003	0.000	0.000	0.000	0.000
280	A	518	GLY	0	0.051	0.005	29.693	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	519	ARG	1	0.755	0.859	30.312	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	520	ASP	-1	-0.744	-0.832	34.457	0.046	0.046	0.000	0.000	0.000	0.000
283	A	521	CYS	0	-0.021	-0.009	37.893	0.000	0.000	0.000	0.000	0.000	0.000
284	A	522	SER	0	0.041	-0.023	39.686	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	523	ILE	0	-0.011	0.021	41.721	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	524	GLN	0	-0.010	-0.015	42.906	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	525	ARG	1	0.942	0.967	45.461	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	526	ARG	1	0.890	0.937	48.148	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	527	HIS	0	0.053	0.035	48.005	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	528	GLN	0	0.022	0.009	43.654	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	529	LYS	1	0.854	0.907	36.619	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	530	ILE	0	-0.096	-0.039	41.588	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	531	VAL	0	0.020	-0.003	38.324	0.001	0.001	0.000	0.000	0.000	0.000
294	A	532	GLU	-1	-0.833	-0.908	34.578	0.022	0.022	0.000	0.000	0.000	0.000
295	A	533	GLU	-1	-0.763	-0.842	34.450	0.089	0.089	0.000	0.000	0.000	0.000
296	A	534	ALA	0	0.013	0.014	30.211	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	535	PRO	0	0.067	0.024	29.339	0.009	0.009	0.000	0.000	0.000	0.000
298	A	536	ALA	0	-0.006	0.002	31.698	0.001	0.001	0.000	0.000	0.000	0.000
299	A	537	THR	0	-0.046	-0.038	34.001	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	538	ILE	0	0.004	0.024	36.427	0.002	0.002	0.000	0.000	0.000	0.000
301	A	539	ALA	0	0.002	0.012	39.057	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	540	PRO	0	-0.002	-0.011	38.656	0.007	0.007	0.000	0.000	0.000	0.000
303	A	541	LEU	0	0.029	0.024	32.884	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	542	ALA	0	0.033	0.018	36.823	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	543	ILE	0	-0.025	-0.008	38.486	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	544	PHE	0	0.010	0.004	33.749	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	545	GLU	-1	-0.853	-0.942	33.419	0.099	0.099	0.000	0.000	0.000	0.000
308	A	546	PHE	0	0.003	0.002	35.752	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	547	MET	0	-0.003	0.017	37.988	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	548	GLU	-1	-0.802	-0.889	31.719	0.061	0.061	0.000	0.000	0.000	0.000
311	A	549	GLN	0	-0.007	-0.005	35.209	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	550	CYS	0	-0.087	-0.027	36.566	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	551	ALA	0	0.025	0.016	35.627	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	552	ILE	0	-0.001	-0.010	31.529	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	553	ARG	1	0.858	0.925	35.027	-0.026	-0.026	0.000	0.000	0.000	0.000
316	A	554	LEU	0	0.017	0.024	38.423	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	555	ALA	0	0.009	-0.001	34.255	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	556	LYS	1	0.887	0.936	32.164	0.010	0.010	0.000	0.000	0.000	0.000
319	A	557	THR	0	-0.011	0.002	36.491	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	558	VAL	0	0.003	0.008	38.116	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	559	GLY	0	0.015	0.013	36.441	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	560	TYR	0	-0.041	-0.050	32.231	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	561	VAL	0	-0.033	-0.012	29.801	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	562	SER	0	0.003	-0.009	28.126	0.001	0.001	0.000	0.000	0.000	0.000
325	A	563	ALA	0	-0.010	-0.017	27.811	0.011	0.011	0.000	0.000	0.000	0.000
326	A	564	GLY	0	-0.013	0.015	29.611	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	565	THR	0	-0.046	-0.033	32.514	0.006	0.006	0.000	0.000	0.000	0.000
328	A	566	VAL	0	-0.013	0.003	35.009	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	567	GLU	-1	-0.853	-0.911	37.681	0.003	0.003	0.000	0.000	0.000	0.000
330	A	568	TYR	0	-0.022	-0.037	38.201	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	569	LEU	0	-0.004	0.010	42.473	0.002	0.002	0.000	0.000	0.000	0.000
332	A	570	TYR	0	0.019	-0.009	42.970	0.002	0.002	0.000	0.000	0.000	0.000
333	A	571	SER	0	-0.045	-0.049	45.048	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	572	GLN	0	0.016	-0.023	47.730	0.004	0.004	0.000	0.000	0.000	0.000
335	A	573	ASP	-1	-0.847	-0.867	49.165	0.041	0.041	0.000	0.000	0.000	0.000
336	A	574	GLY	0	0.024	0.011	46.467	0.003	0.003	0.000	0.000	0.000	0.000
337	A	575	SER	0	-0.106	-0.068	46.173	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	576	PHE	0	-0.001	-0.014	42.595	0.001	0.001	0.000	0.000	0.000	0.000
339	A	577	HIS	0	-0.021	-0.014	45.685	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	578	PHE	0	0.017	0.003	41.842	0.000	0.000	0.000	0.000	0.000	0.000
341	A	579	LEU	0	-0.068	-0.019	43.727	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	580	GLU	-1	-0.913	-0.961	42.063	-0.017	-0.017	0.000	0.000	0.000	0.000
343	A	581	LEU	0	0.007	0.001	36.886	0.003	0.003	0.000	0.000	0.000	0.000
344	A	582	ASN	0	0.046	0.012	37.087	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	583	PRO	0	-0.017	0.005	36.522	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	584	ARG	1	0.724	0.828	34.044	0.030	0.030	0.000	0.000	0.000	0.000
347	A	585	LEU	0	-0.010	0.011	28.475	0.008	0.008	0.000	0.000	0.000	0.000
348	A	586	GLN	0	0.076	0.039	32.148	0.002	0.002	0.000	0.000	0.000	0.000
349	A	587	VAL	0	-0.003	0.001	32.080	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	588	GLU	-1	-0.780	-0.885	31.988	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	589	HIS	0	0.018	0.006	26.531	0.000	0.000	0.000	0.000	0.000	0.000
352	A	590	PRO	0	0.028	-0.002	26.252	0.008	0.008	0.000	0.000	0.000	0.000
353	A	591	CYS	0	-0.041	-0.007	26.360	0.016	0.016	0.000	0.000	0.000	0.000
354	A	592	THR	0	0.073	0.047	25.731	0.012	0.012	0.000	0.000	0.000	0.000
355	A	593	GLU	-1	-0.821	-0.893	22.517	-0.026	-0.026	0.000	0.000	0.000	0.000
356	A	594	MET	0	-0.026	-0.015	22.120	0.024	0.024	0.000	0.000	0.000	0.000
357	A	595	ILE	0	0.016	0.035	23.391	0.030	0.030	0.000	0.000	0.000	0.000
358	A	596	ALA	0	0.017	0.011	22.423	0.019	0.019	0.000	0.000	0.000	0.000
359	A	597	ASP	-1	-0.856	-0.899	17.038	0.266	0.266	0.000	0.000	0.000	0.000
360	A	598	VAL	0	-0.024	-0.009	17.909	-0.033	-0.033	0.000	0.000	0.000	0.000
361	A	599	ASN	0	-0.029	-0.024	17.726	0.022	0.022	0.000	0.000	0.000	0.000
362	A	600	LEU	0	0.060	0.028	20.387	-0.040	-0.040	0.000	0.000	0.000	0.000
363	A	601	PRO	0	-0.019	-0.009	23.681	-0.021	-0.021	0.000	0.000	0.000	0.000
364	A	602	ALA	0	0.003	0.000	19.075	-0.024	-0.024	0.000	0.000	0.000	0.000
365	A	603	ALA	0	-0.007	0.016	21.091	-0.037	-0.037	0.000	0.000	0.000	0.000
366	A	604	GLN	0	0.046	0.020	21.922	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	605	LEU	0	-0.010	-0.009	21.617	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	606	GLN	0	-0.027	-0.042	17.278	-0.056	-0.056	0.000	0.000	0.000	0.000
369	A	607	ILE	0	0.010	0.015	21.708	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	608	ALA	0	0.005	0.005	24.809	0.004	0.004	0.000	0.000	0.000	0.000
371	A	609	MET	0	-0.109	-0.044	20.032	-0.017	-0.017	0.000	0.000	0.000	0.000
372	A	610	GLY	0	0.090	0.047	24.695	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	611	VAL	0	-0.072	-0.025	18.950	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	612	PRO	0	-0.011	0.009	21.530	0.029	0.029	0.000	0.000	0.000	0.000
375	A	613	LEU	0	0.021	-0.012	21.357	-0.021	-0.021	0.000	0.000	0.000	0.000
376	A	614	HIS	0	0.002	0.006	20.615	0.008	0.008	0.000	0.000	0.000	0.000
377	A	615	ARG	1	0.870	0.941	15.533	0.466	0.466	0.000	0.000	0.000	0.000
378	A	616	LEU	0	0.001	0.009	16.324	-0.080	-0.080	0.000	0.000	0.000	0.000
379	A	617	LYS	1	0.832	0.904	11.022	0.270	0.270	0.000	0.000	0.000	0.000
380	A	618	ASP	-1	-0.820	-0.907	14.350	-0.051	-0.051	0.000	0.000	0.000	0.000
381	A	619	ILE	0	0.034	0.021	16.475	0.060	0.060	0.000	0.000	0.000	0.000
382	A	620	ARG	1	0.745	0.856	14.569	0.057	0.057	0.000	0.000	0.000	0.000
383	A	621	LEU	0	-0.032	-0.012	11.744	0.070	0.070	0.000	0.000	0.000	0.000
384	A	622	LEU	0	-0.017	0.011	15.854	0.046	0.046	0.000	0.000	0.000	0.000
385	A	623	TYR	0	0.018	-0.002	19.409	0.007	0.007	0.000	0.000	0.000	0.000
386	A	624	GLY	0	0.010	0.015	17.935	0.006	0.006	0.000	0.000	0.000	0.000
387	A	625	GLU	-1	-0.754	-0.839	16.337	0.201	0.201	0.000	0.000	0.000	0.000
388	A	626	SER	0	-0.075	-0.056	12.001	0.015	0.015	0.000	0.000	0.000	0.000
389	A	627	PRO	0	0.022	-0.003	8.803	-0.120	-0.120	0.000	0.000	0.000	0.000
390	A	628	TRP	0	0.005	-0.025	6.517	-0.249	-0.249	0.000	0.000	0.000	0.000
391	A	629	GLY	0	-0.007	0.015	11.133	-0.097	-0.097	0.000	0.000	0.000	0.000
392	A	630	VAL	0	-0.045	-0.038	14.086	-0.078	-0.078	0.000	0.000	0.000	0.000
393	A	631	THR	0	-0.020	-0.029	17.512	-0.016	-0.016	0.000	0.000	0.000	0.000
394	A	632	PRO	0	0.012	0.012	19.975	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	633	ILE	0	0.025	0.015	19.032	0.027	0.027	0.000	0.000	0.000	0.000
396	A	634	SER	0	-0.025	-0.004	23.472	-0.020	-0.020	0.000	0.000	0.000	0.000
397	A	635	PHE	0	0.026	-0.026	22.800	0.011	0.011	0.000	0.000	0.000	0.000
398	A	636	GLU	-1	-0.939	-0.945	27.263	0.039	0.039	0.000	0.000	0.000	0.000
399	A	637	THR	0	-0.026	-0.020	29.606	0.002	0.002	0.000	0.000	0.000	0.000
400	A	638	PRO	0	-0.010	0.018	25.108	0.007	0.007	0.000	0.000	0.000	0.000
401	A	639	SER	0	-0.015	-0.024	22.895	0.002	0.002	0.000	0.000	0.000	0.000
402	A	640	ASN	0	-0.064	-0.029	20.130	0.020	0.020	0.000	0.000	0.000	0.000
403	A	641	PRO	0	0.006	-0.002	23.479	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	642	PRO	0	0.013	0.033	23.507	0.023	0.023	0.000	0.000	0.000	0.000
405	A	643	LEU	0	-0.015	-0.025	23.760	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	644	ALA	0	0.007	0.014	23.886	0.013	0.013	0.000	0.000	0.000	0.000
407	A	645	ARG	1	0.769	0.857	18.388	-0.250	-0.250	0.000	0.000	0.000	0.000
408	A	646	GLY	0	-0.016	0.005	23.877	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	647	HIS	0	-0.036	-0.032	27.024	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	648	VAL	0	-0.043	-0.026	27.294	0.007	0.007	0.000	0.000	0.000	0.000
411	A	649	ILE	0	0.006	0.018	30.219	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	650	ALA	0	0.018	-0.010	32.504	0.000	0.000	0.000	0.000	0.000	0.000
413	A	651	ALA	0	0.009	0.007	34.254	0.000	0.000	0.000	0.000	0.000	0.000
414	A	652	ARG	1	0.857	0.937	37.031	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	653	ILE	0	-0.004	0.001	37.618	0.002	0.002	0.000	0.000	0.000	0.000
416	A	654	THR	0	0.017	-0.019	41.060	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	655	SER	0	0.013	0.023	43.846	0.002	0.002	0.000	0.000	0.000	0.000
418	A	656	GLU	-1	-0.832	-0.887	45.496	0.009	0.009	0.000	0.000	0.000	0.000
419	A	666	SER	0	-0.028	-0.015	40.785	0.000	0.000	0.000	0.000	0.000	0.000
420	A	667	GLY	0	-0.016	-0.009	38.821	0.002	0.002	0.000	0.000	0.000	0.000
421	A	668	THR	0	-0.099	-0.074	38.010	0.001	0.001	0.000	0.000	0.000	0.000
422	A	669	VAL	0	-0.047	-0.025	33.330	0.004	0.004	0.000	0.000	0.000	0.000
423	A	670	GLN	0	0.003	0.020	34.500	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	671	GLU	-1	-0.833	-0.913	27.302	-0.034	-0.034	0.000	0.000	0.000	0.000
425	A	672	LEU	0	-0.021	-0.002	31.650	0.003	0.003	0.000	0.000	0.000	0.000
426	A	673	ASN	0	-0.037	-0.030	28.314	0.000	0.000	0.000	0.000	0.000	0.000
427	A	674	PHE	0	0.010	0.004	30.413	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	675	ARG	1	0.877	0.923	30.492	-0.056	-0.056	0.000	0.000	0.000	0.000
429	A	676	SER	0	-0.047	-0.039	32.174	0.010	0.010	0.000	0.000	0.000	0.000
430	A	677	SER	0	-0.009	-0.008	31.543	0.009	0.009	0.000	0.000	0.000	0.000
431	A	678	LYS	1	0.944	0.971	25.156	-0.256	-0.256	0.000	0.000	0.000	0.000
432	A	679	ASN	0	-0.033	-0.002	26.067	0.017	0.017	0.000	0.000	0.000	0.000
433	A	680	VAL	0	-0.009	0.000	27.156	-0.007	-0.007	0.000	0.000	0.000	0.000
434	A	681	TRP	0	-0.067	-0.025	26.369	-0.013	-0.013	0.000	0.000	0.000	0.000
435	A	682	GLY	0	0.067	0.016	29.308	0.003	0.003	0.000	0.000	0.000	0.000
436	A	683	TYR	0	-0.094	-0.056	31.148	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	684	PHE	0	0.027	0.021	33.483	0.005	0.005	0.000	0.000	0.000	0.000
438	A	685	SER	0	-0.005	-0.019	36.660	-0.011	-0.011	0.000	0.000	0.000	0.000
439	A	686	VAL	0	0.006	0.019	38.932	0.002	0.002	0.000	0.000	0.000	0.000
440	A	699	GLN	0	-0.011	0.005	42.952	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	700	PHE	0	-0.048	-0.060	38.292	0.005	0.005	0.000	0.000	0.000	0.000
442	A	701	GLY	0	0.032	0.019	37.501	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	702	HIS	0	-0.009	0.012	34.001	0.000	0.000	0.000	0.000	0.000	0.000
444	A	703	CYS	0	-0.009	0.002	33.079	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	704	PHE	0	-0.007	-0.022	29.295	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	705	SER	0	-0.020	-0.025	29.956	0.005	0.005	0.000	0.000	0.000	0.000
447	A	706	TRP	0	0.005	-0.002	24.350	0.007	0.007	0.000	0.000	0.000	0.000
448	A	707	GLY	0	0.037	-0.001	27.974	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	708	GLU	-1	-0.894	-0.948	26.434	0.245	0.245	0.000	0.000	0.000	0.000
450	A	709	ASN	0	-0.045	-0.023	27.620	-0.009	-0.009	0.000	0.000	0.000	0.000
451	A	710	ARG	1	0.824	0.869	31.072	-0.093	-0.093	0.000	0.000	0.000	0.000
452	A	711	GLU	-1	-0.801	-0.862	33.924	0.112	0.112	0.000	0.000	0.000	0.000
453	A	712	GLU	-1	-0.889	-0.955	30.822	0.165	0.165	0.000	0.000	0.000	0.000
454	A	713	ALA	0	-0.022	0.011	30.960	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	714	ILE	0	0.046	0.036	32.232	-0.012	-0.012	0.000	0.000	0.000	0.000
456	A	715	SER	0	0.004	-0.027	35.564	-0.011	-0.011	0.000	0.000	0.000	0.000
457	A	716	ASN	0	-0.068	-0.046	30.753	-0.006	-0.006	0.000	0.000	0.000	0.000
458	A	717	MET	0	0.021	0.025	33.532	-0.010	-0.010	0.000	0.000	0.000	0.000
459	A	718	VAL	0	0.005	0.006	35.290	-0.010	-0.010	0.000	0.000	0.000	0.000
460	A	719	VAL	0	-0.011	-0.007	35.819	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	720	ALA	0	-0.008	0.004	33.829	-0.006	-0.006	0.000	0.000	0.000	0.000
462	A	721	LEU	0	0.018	-0.006	35.879	-0.009	-0.009	0.000	0.000	0.000	0.000
463	A	722	LYS	1	0.830	0.908	39.044	-0.070	-0.070	0.000	0.000	0.000	0.000
464	A	723	GLU	-1	-0.743	-0.818	35.145	0.057	0.057	0.000	0.000	0.000	0.000
465	A	724	LEU	0	-0.042	-0.022	37.347	-0.006	-0.006	0.000	0.000	0.000	0.000
466	A	725	SER	0	-0.021	-0.021	39.640	-0.006	-0.006	0.000	0.000	0.000	0.000
467	A	726	ILE	0	-0.036	-0.014	40.594	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	727	ARG	1	0.766	0.881	35.501	-0.036	-0.036	0.000	0.000	0.000	0.000
469	A	728	GLY	0	0.036	0.016	42.990	0.000	0.000	0.000	0.000	0.000	0.000
470	A	729	ASP	-1	-0.912	-0.970	42.628	0.000	0.000	0.000	0.000	0.000	0.000
471	A	730	PHE	0	-0.012	-0.022	40.653	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	731	ARG	1	0.857	0.943	44.728	-0.011	-0.011	0.000	0.000	0.000	0.000
473	A	732	THR	0	-0.054	-0.050	47.373	0.003	0.003	0.000	0.000	0.000	0.000
474	A	733	THR	0	-0.066	-0.049	45.000	0.004	0.004	0.000	0.000	0.000	0.000
475	A	734	VAL	0	0.025	0.011	41.244	0.000	0.000	0.000	0.000	0.000	0.000
476	A	735	GLU	-1	-0.871	-0.929	43.987	0.046	0.046	0.000	0.000	0.000	0.000
477	A	736	TYR	0	-0.012	-0.011	44.918	0.003	0.003	0.000	0.000	0.000	0.000
478	A	737	LEU	0	-0.020	-0.001	40.836	0.002	0.002	0.000	0.000	0.000	0.000
479	A	738	ILE	0	0.007	0.004	42.202	0.005	0.005	0.000	0.000	0.000	0.000
480	A	739	ASN	0	-0.028	-0.029	43.621	0.005	0.005	0.000	0.000	0.000	0.000
481	A	740	LEU	0	-0.024	-0.004	43.282	0.001	0.001	0.000	0.000	0.000	0.000
482	A	741	LEU	0	-0.038	-0.014	38.876	0.003	0.003	0.000	0.000	0.000	0.000
483	A	742	GLU	-1	-0.769	-0.879	42.417	0.072	0.072	0.000	0.000	0.000	0.000
484	A	743	THR	0	-0.067	-0.022	44.440	0.000	0.000	0.000	0.000	0.000	0.000
485	A	744	GLU	-1	-0.905	-0.962	45.474	0.072	0.072	0.000	0.000	0.000	0.000
486	A	745	SER	0	-0.043	-0.033	46.260	0.003	0.003	0.000	0.000	0.000	0.000
487	A	746	PHE	0	0.024	0.006	38.897	0.002	0.002	0.000	0.000	0.000	0.000
488	A	747	GLN	0	-0.005	-0.007	40.119	0.005	0.005	0.000	0.000	0.000	0.000
489	A	748	ASN	0	-0.076	-0.053	41.574	0.010	0.010	0.000	0.000	0.000	0.000
490	A	749	ASN	0	-0.039	-0.003	39.156	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	750	ASP	-1	-0.813	-0.865	42.948	0.064	0.064	0.000	0.000	0.000	0.000
492	A	751	ILE	0	-0.012	-0.010	45.198	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	752	ASP	-1	-0.867	-0.934	46.865	0.041	0.041	0.000	0.000	0.000	0.000
494	A	753	THR	0	0.016	-0.009	46.127	0.003	0.003	0.000	0.000	0.000	0.000
495	A	754	GLY	0	-0.011	-0.004	49.068	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	755	TRP	0	-0.007	-0.020	45.046	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	756	LEU	0	-0.024	-0.003	46.136	0.000	0.000	0.000	0.000	0.000	0.000
498	A	757	ASP	-1	-0.929	-0.961	50.416	0.023	0.023	0.000	0.000	0.000	0.000
499	A	758	TYR	0	-0.090	-0.036	53.865	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	759	LEU	0	-0.032	0.000	48.417	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:239:HIS)