FMO DATABASE

FMODB ID: J2QR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9972670.562904
FMO2-HF: Nuclear repulsion	9777089.658346
FMO2-HF: Total energy	-195580.904558
FMO2-MP2: Total energy	-196151.351523

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.
-13.002	-9.739	4.258	-3.431	-4.089	-0.031

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 : -0.023 / q_NPA : -0.023

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	-0.774	-0.859	2.090	-18.350	-15.938	3.987	-3.135	-3.263	-0.029
4	A	242	PHE	0	-0.028	-0.030	2.639	0.556	1.407	0.271	-0.296	-0.826	-0.002
5	A	243	THR	0	-0.069	-0.033	6.641	1.131	1.131	0.000	0.000	0.000	0.000
6	A	244	VAL	0	-0.037	-0.028	9.153	-0.121	-0.121	0.000	0.000	0.000	0.000
7	A	245	ALA	0	0.000	0.004	12.275	0.074	0.074	0.000	0.000	0.000	0.000
8	A	246	SER	0	0.000	-0.011	15.023	0.077	0.077	0.000	0.000	0.000	0.000
9	A	247	PRO	0	0.082	0.023	17.453	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	248	ALA	0	0.041	0.024	19.650	0.015	0.015	0.000	0.000	0.000	0.000
11	A	249	GLU	-1	-0.794	-0.872	14.371	-1.330	-1.330	0.000	0.000	0.000	0.000
12	A	250	PHE	0	0.008	0.010	14.601	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	251	VAL	0	0.041	0.009	16.932	0.029	0.029	0.000	0.000	0.000	0.000
14	A	252	THR	0	-0.032	-0.009	19.331	0.050	0.050	0.000	0.000	0.000	0.000
15	A	253	ARG	1	0.812	0.893	11.999	1.331	1.331	0.000	0.000	0.000	0.000
16	A	254	PHE	0	-0.068	-0.052	11.859	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	255	GLY	0	-0.010	0.001	17.828	0.057	0.057	0.000	0.000	0.000	0.000
18	A	256	GLY	0	0.013	0.026	21.288	0.038	0.038	0.000	0.000	0.000	0.000
19	A	257	ASP	-1	-0.920	-0.967	23.034	-0.240	-0.240	0.000	0.000	0.000	0.000
20	A	258	ARG	1	0.932	0.961	25.244	0.227	0.227	0.000	0.000	0.000	0.000
21	A	259	VAL	0	-0.012	-0.002	23.243	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	260	ILE	0	-0.038	-0.014	24.151	0.027	0.027	0.000	0.000	0.000	0.000
23	A	261	GLU	-1	-0.883	-0.949	23.611	-0.451	-0.451	0.000	0.000	0.000	0.000
24	A	262	LYS	1	0.885	0.954	24.715	0.250	0.250	0.000	0.000	0.000	0.000
25	A	263	VAL	0	0.012	0.010	26.048	0.013	0.013	0.000	0.000	0.000	0.000
26	A	264	LEU	0	-0.016	0.001	28.897	0.001	0.001	0.000	0.000	0.000	0.000
27	A	265	ILE	0	-0.037	-0.033	28.456	0.004	0.004	0.000	0.000	0.000	0.000
28	A	266	ALA	0	-0.003	0.002	32.717	0.005	0.005	0.000	0.000	0.000	0.000
29	A	267	ASN	0	-0.026	-0.037	34.545	0.012	0.012	0.000	0.000	0.000	0.000
30	A	268	ASN	0	-0.047	-0.040	35.606	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	269	GLY	0	0.052	0.028	35.432	0.004	0.004	0.000	0.000	0.000	0.000
32	A	270	ILE	0	0.043	0.014	30.552	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	271	ALA	0	0.024	0.035	31.115	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	272	ALA	0	-0.007	0.002	30.325	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	273	VAL	0	0.029	0.006	28.480	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	274	LYS	1	0.769	0.866	24.292	0.031	0.031	0.000	0.000	0.000	0.000
37	A	275	CYS	0	-0.017	0.001	25.605	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	276	MET	0	-0.006	-0.005	24.747	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	277	ARG	1	0.858	0.914	22.213	0.024	0.024	0.000	0.000	0.000	0.000
40	A	278	SER	0	0.031	0.020	21.196	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	279	ILE	0	0.001	0.010	19.784	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	280	ARG	1	0.822	0.900	19.257	0.188	0.188	0.000	0.000	0.000	0.000
43	A	281	ARG	1	0.858	0.932	11.876	0.105	0.105	0.000	0.000	0.000	0.000
44	A	282	TRP	0	0.020	-0.001	15.079	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	283	ALA	0	0.013	0.004	14.522	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	284	TYR	0	-0.028	-0.026	12.516	-0.138	-0.138	0.000	0.000	0.000	0.000
47	A	285	GLU	-1	-0.843	-0.884	9.974	-0.419	-0.419	0.000	0.000	0.000	0.000
48	A	286	MET	0	-0.008	-0.003	9.758	-0.291	-0.291	0.000	0.000	0.000	0.000
49	A	287	PHE	0	-0.017	0.002	11.971	-0.187	-0.187	0.000	0.000	0.000	0.000
50	A	288	ARG	1	0.842	0.922	6.059	3.554	3.554	0.000	0.000	0.000	0.000
51	A	289	ASN	0	-0.007	-0.013	12.807	0.160	0.160	0.000	0.000	0.000	0.000
52	A	290	GLU	-1	-0.846	-0.927	16.564	-0.256	-0.256	0.000	0.000	0.000	0.000
53	A	291	ARG	1	0.807	0.889	18.603	0.316	0.316	0.000	0.000	0.000	0.000
54	A	292	ALA	0	-0.034	-0.006	17.985	0.014	0.014	0.000	0.000	0.000	0.000
55	A	293	ILE	0	-0.017	0.005	20.121	0.007	0.007	0.000	0.000	0.000	0.000
56	A	294	ARG	1	0.823	0.922	22.589	0.353	0.353	0.000	0.000	0.000	0.000
57	A	295	PHE	0	0.075	0.027	23.494	0.014	0.014	0.000	0.000	0.000	0.000
58	A	296	VAL	0	-0.019	-0.026	28.395	0.002	0.002	0.000	0.000	0.000	0.000
59	A	297	VAL	0	0.022	0.009	31.807	0.007	0.007	0.000	0.000	0.000	0.000
60	A	298	MET	0	0.035	0.034	34.329	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	299	VAL	0	-0.026	-0.018	37.568	0.004	0.004	0.000	0.000	0.000	0.000
62	A	300	THR	0	0.029	0.038	40.049	0.000	0.000	0.000	0.000	0.000	0.000
63	A	301	PRO	0	-0.006	-0.023	43.405	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	302	GLU	-1	-0.783	-0.900	45.243	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	303	ASP	-1	-0.753	-0.852	39.886	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	304	LEU	0	-0.002	0.002	40.645	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	305	LYS	1	0.860	0.932	42.089	0.062	0.062	0.000	0.000	0.000	0.000
68	A	306	ALA	0	0.019	0.010	42.532	0.002	0.002	0.000	0.000	0.000	0.000
69	A	307	ASN	0	0.004	0.004	38.924	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	308	ALA	0	0.072	0.050	36.854	0.003	0.003	0.000	0.000	0.000	0.000
71	A	309	GLU	-1	-0.762	-0.881	32.240	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	310	TYR	0	0.028	-0.015	31.443	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	311	ILE	0	-0.030	0.000	31.930	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	312	LYS	1	0.813	0.895	32.694	0.080	0.080	0.000	0.000	0.000	0.000
75	A	313	MET	0	-0.019	0.023	27.377	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	314	ALA	0	0.033	0.024	28.078	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	315	ASP	-1	-0.812	-0.889	26.389	-0.289	-0.289	0.000	0.000	0.000	0.000
78	A	316	HIS	0	-0.010	-0.013	29.442	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	317	TYR	0	0.007	0.020	33.015	0.002	0.002	0.000	0.000	0.000	0.000
80	A	318	VAL	0	0.005	0.000	35.912	0.000	0.000	0.000	0.000	0.000	0.000
81	A	319	PRO	0	-0.015	-0.012	39.150	0.004	0.004	0.000	0.000	0.000	0.000
82	A	320	VAL	0	-0.016	0.004	41.525	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	321	PRO	0	0.035	0.002	44.166	0.003	0.003	0.000	0.000	0.000	0.000
84	A	322	GLY	0	0.083	0.040	46.350	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	323	GLY	0	-0.053	-0.016	47.895	0.000	0.000	0.000	0.000	0.000	0.000
86	A	324	PRO	0	0.013	0.001	47.797	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	325	ASN	0	0.085	0.012	43.635	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	326	ASN	0	0.011	0.031	45.476	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	327	ASN	0	-0.050	-0.032	47.949	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	328	ASN	0	-0.051	-0.048	43.243	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	329	TYR	0	-0.030	-0.028	38.451	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	330	ALA	0	-0.012	-0.011	40.742	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	331	ASN	0	-0.050	-0.023	43.309	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	332	VAL	0	0.045	0.023	42.176	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	333	GLU	-1	-0.885	-0.947	42.871	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	334	LEU	0	-0.021	-0.004	42.887	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	335	ILE	0	-0.024	-0.012	37.764	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	336	VAL	0	0.017	0.003	39.362	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	337	ASP	-1	-0.831	-0.881	40.236	-0.119	-0.119	0.000	0.000	0.000	0.000
100	A	338	ILE	0	0.004	-0.010	37.553	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	339	ALA	0	-0.009	-0.017	35.935	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	340	LYS	1	0.880	0.941	36.417	0.107	0.107	0.000	0.000	0.000	0.000
103	A	341	ARG	1	0.788	0.870	38.761	0.108	0.108	0.000	0.000	0.000	0.000
104	A	342	ILE	0	-0.091	0.007	33.852	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	343	PRO	0	-0.005	0.010	33.967	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	344	VAL	0	-0.021	-0.048	31.377	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	345	GLN	0	0.007	-0.012	27.668	0.008	0.008	0.000	0.000	0.000	0.000
108	A	346	ALA	0	-0.002	-0.007	28.812	0.005	0.005	0.000	0.000	0.000	0.000
109	A	347	VAL	0	-0.003	0.005	30.857	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	348	TRP	0	0.018	0.030	28.231	0.003	0.003	0.000	0.000	0.000	0.000
111	A	349	ALA	0	0.040	0.001	31.383	0.001	0.001	0.000	0.000	0.000	0.000
112	A	350	GLY	0	-0.004	0.003	31.992	0.008	0.008	0.000	0.000	0.000	0.000
113	A	351	TRP	0	0.070	0.022	30.392	0.003	0.003	0.000	0.000	0.000	0.000
114	A	352	GLY	0	0.017	0.019	35.970	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	353	HIS	0	0.030	0.013	38.583	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	354	ALA	0	0.026	0.014	40.465	0.003	0.003	0.000	0.000	0.000	0.000
117	A	355	SER	0	-0.044	-0.038	36.311	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	356	GLU	-1	-0.769	-0.859	37.709	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	357	ASN	0	-0.020	-0.009	40.341	0.004	0.004	0.000	0.000	0.000	0.000
120	A	358	PRO	0	0.115	0.047	41.147	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	359	LYS	1	1.000	0.982	41.939	0.053	0.053	0.000	0.000	0.000	0.000
122	A	360	LEU	0	-0.011	-0.008	37.550	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	361	PRO	0	0.012	0.009	36.591	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	362	GLU	-1	-0.881	-0.917	38.163	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	363	LEU	0	-0.029	-0.044	41.188	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	364	LEU	0	-0.010	0.007	35.541	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	365	CYS	0	-0.003	0.016	37.040	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	366	LYS	1	0.935	0.979	38.043	0.085	0.085	0.000	0.000	0.000	0.000
129	A	367	ASN	0	-0.085	-0.060	39.757	0.001	0.001	0.000	0.000	0.000	0.000
130	A	368	GLY	0	0.031	0.025	36.432	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	369	VAL	0	-0.084	-0.037	33.691	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	370	ALA	0	0.009	0.005	30.149	0.011	0.011	0.000	0.000	0.000	0.000
133	A	371	PHE	0	0.052	0.009	31.938	0.001	0.001	0.000	0.000	0.000	0.000
134	A	372	LEU	0	-0.045	-0.017	26.011	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	373	GLY	0	-0.029	-0.026	29.834	0.010	0.010	0.000	0.000	0.000	0.000
136	A	374	PRO	0	0.012	0.024	32.121	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	375	PRO	0	0.017	0.012	34.096	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	376	SER	0	0.054	0.002	36.464	0.006	0.006	0.000	0.000	0.000	0.000
139	A	377	GLU	-1	-0.914	-0.955	38.725	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	378	ALA	0	-0.004	-0.009	37.397	0.006	0.006	0.000	0.000	0.000	0.000
141	A	379	MET	0	-0.041	-0.001	38.634	0.003	0.003	0.000	0.000	0.000	0.000
142	A	380	TRP	0	-0.020	-0.033	40.966	0.007	0.007	0.000	0.000	0.000	0.000
143	A	381	ALA	0	-0.051	-0.014	42.026	0.004	0.004	0.000	0.000	0.000	0.000
144	A	382	LEU	0	-0.044	-0.010	40.049	0.004	0.004	0.000	0.000	0.000	0.000
145	A	383	GLY	0	0.017	0.005	43.667	0.004	0.004	0.000	0.000	0.000	0.000
146	A	384	ASP	-1	-0.748	-0.850	45.337	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	385	LYS	1	0.894	0.965	47.225	0.000	0.000	0.000	0.000	0.000	0.000
148	A	386	ILE	0	0.019	0.031	48.382	0.003	0.003	0.000	0.000	0.000	0.000
149	A	387	ALA	0	0.032	0.016	48.255	0.002	0.002	0.000	0.000	0.000	0.000
150	A	388	SER	0	-0.003	-0.017	44.340	0.004	0.004	0.000	0.000	0.000	0.000
151	A	389	THR	0	-0.014	-0.027	45.977	0.004	0.004	0.000	0.000	0.000	0.000
152	A	390	VAL	0	0.000	0.015	48.252	0.003	0.003	0.000	0.000	0.000	0.000
153	A	391	VAL	0	0.016	0.013	43.763	0.002	0.002	0.000	0.000	0.000	0.000
154	A	392	ALA	0	0.017	0.002	44.824	0.002	0.002	0.000	0.000	0.000	0.000
155	A	393	GLN	0	0.020	0.016	45.830	0.005	0.005	0.000	0.000	0.000	0.000
156	A	394	THR	0	-0.028	-0.009	47.689	0.002	0.002	0.000	0.000	0.000	0.000
157	A	395	LEU	0	-0.056	-0.015	41.849	0.001	0.001	0.000	0.000	0.000	0.000
158	A	396	GLN	0	-0.079	-0.042	44.998	0.005	0.005	0.000	0.000	0.000	0.000
159	A	397	VAL	0	-0.031	-0.005	42.639	0.005	0.005	0.000	0.000	0.000	0.000
160	A	398	PRO	0	-0.001	-0.003	45.468	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	399	THR	0	-0.011	-0.016	47.107	0.000	0.000	0.000	0.000	0.000	0.000
162	A	400	LEU	0	0.003	0.008	49.521	0.001	0.001	0.000	0.000	0.000	0.000
163	A	401	PRO	0	0.003	-0.003	51.976	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	402	TRP	0	0.009	-0.017	52.506	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	403	SER	0	-0.034	-0.041	56.256	0.001	0.001	0.000	0.000	0.000	0.000
166	A	404	GLY	0	0.098	0.043	55.748	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	405	SER	0	-0.026	-0.004	54.820	0.000	0.000	0.000	0.000	0.000	0.000
168	A	406	GLY	0	-0.039	-0.014	54.808	0.000	0.000	0.000	0.000	0.000	0.000
169	A	407	LEU	0	-0.048	-0.002	54.795	0.000	0.000	0.000	0.000	0.000	0.000
170	A	408	THR	0	-0.039	-0.016	51.690	0.001	0.001	0.000	0.000	0.000	0.000
171	A	409	VAL	0	0.007	-0.007	50.234	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	410	GLU	-1	-0.927	-0.973	51.205	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	411	TRP	0	0.018	0.008	41.895	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	412	THR	0	-0.042	-0.046	48.156	0.004	0.004	0.000	0.000	0.000	0.000
175	A	413	GLU	-1	-0.838	-0.893	48.224	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	414	ASP	-1	-0.897	-0.947	44.143	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	415	ASP	-1	-0.813	-0.897	44.118	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	416	LEU	0	-0.018	-0.027	38.466	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	417	GLN	0	-0.054	-0.039	35.762	0.003	0.003	0.000	0.000	0.000	0.000
180	A	418	GLN	0	-0.038	0.006	38.702	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	419	GLY	0	-0.028	-0.016	39.682	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	420	LYS	1	0.712	0.837	40.656	0.034	0.034	0.000	0.000	0.000	0.000
183	A	421	ARG	1	0.859	0.952	37.248	0.069	0.069	0.000	0.000	0.000	0.000
184	A	422	ILE	0	-0.002	0.002	42.343	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	423	SER	0	-0.011	-0.015	45.139	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	424	VAL	0	0.016	0.013	48.049	0.003	0.003	0.000	0.000	0.000	0.000
187	A	425	PRO	0	0.005	0.013	50.933	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	426	GLU	-1	-0.903	-0.957	54.329	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	427	ASP	-1	-0.806	-0.912	56.190	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	428	VAL	0	-0.032	-0.020	54.578	0.002	0.002	0.000	0.000	0.000	0.000
191	A	429	TYR	0	-0.036	-0.048	51.704	0.002	0.002	0.000	0.000	0.000	0.000
192	A	430	ASP	-1	-0.866	-0.947	55.346	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	431	LYS	1	0.751	0.880	58.420	0.012	0.012	0.000	0.000	0.000	0.000
194	A	432	GLY	0	0.013	0.005	56.302	0.002	0.002	0.000	0.000	0.000	0.000
195	A	433	CYS	0	-0.079	-0.002	57.247	0.001	0.001	0.000	0.000	0.000	0.000
196	A	434	VAL	0	-0.043	-0.015	58.995	0.001	0.001	0.000	0.000	0.000	0.000
197	A	435	LYS	1	0.837	0.885	62.326	0.009	0.009	0.000	0.000	0.000	0.000
198	A	436	ASP	-1	-0.897	-0.955	64.501	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	437	VAL	0	-0.019	-0.032	66.589	0.001	0.001	0.000	0.000	0.000	0.000
200	A	438	ASP	-1	-0.920	-0.945	68.491	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	439	GLU	-1	-0.733	-0.850	64.685	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	440	GLY	0	-0.010	-0.011	64.358	0.001	0.001	0.000	0.000	0.000	0.000
203	A	441	LEU	0	-0.005	-0.019	65.087	0.001	0.001	0.000	0.000	0.000	0.000
204	A	442	GLU	-1	-0.940	-0.949	67.293	0.003	0.003	0.000	0.000	0.000	0.000
205	A	443	ALA	0	-0.052	-0.029	61.867	0.001	0.001	0.000	0.000	0.000	0.000
206	A	444	ALA	0	-0.012	-0.012	63.026	0.002	0.002	0.000	0.000	0.000	0.000
207	A	445	GLU	-1	-0.882	-0.946	63.972	0.009	0.009	0.000	0.000	0.000	0.000
208	A	446	ARG	1	0.850	0.944	59.755	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	447	ILE	0	-0.108	-0.039	58.399	0.001	0.001	0.000	0.000	0.000	0.000
210	A	448	GLY	0	0.019	0.012	60.696	0.002	0.002	0.000	0.000	0.000	0.000
211	A	449	PHE	0	-0.029	0.001	61.467	0.000	0.000	0.000	0.000	0.000	0.000
212	A	450	PRO	0	-0.026	-0.029	59.185	0.001	0.001	0.000	0.000	0.000	0.000
213	A	451	LEU	0	-0.003	-0.004	58.171	0.001	0.001	0.000	0.000	0.000	0.000
214	A	452	MET	0	-0.065	-0.025	54.177	0.000	0.000	0.000	0.000	0.000	0.000
215	A	453	ILE	0	0.027	0.015	57.226	0.000	0.000	0.000	0.000	0.000	0.000
216	A	454	LYS	1	0.913	0.942	50.379	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	455	ALA	0	0.060	0.036	55.180	0.000	0.000	0.000	0.000	0.000	0.000
218	A	456	SER	0	-0.035	-0.034	51.866	0.000	0.000	0.000	0.000	0.000	0.000
219	A	457	GLU	-1	-0.903	-0.944	50.655	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	458	GLY	0	-0.044	-0.016	51.893	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	459	GLY	0	0.046	0.027	48.931	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	460	GLY	0	-0.035	-0.028	48.496	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	461	GLY	0	-0.059	-0.034	49.519	0.000	0.000	0.000	0.000	0.000	0.000
224	A	462	LYS	1	0.884	0.955	52.301	0.022	0.022	0.000	0.000	0.000	0.000
225	A	463	GLY	0	0.031	0.001	53.723	0.000	0.000	0.000	0.000	0.000	0.000
226	A	464	ILE	0	-0.028	-0.006	51.366	0.001	0.001	0.000	0.000	0.000	0.000
227	A	465	ARG	1	0.799	0.855	56.016	0.007	0.007	0.000	0.000	0.000	0.000
228	A	466	LYS	1	0.837	0.930	57.845	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	467	ALA	0	0.031	0.017	59.402	0.000	0.000	0.000	0.000	0.000	0.000
230	A	468	GLU	-1	-0.834	-0.941	61.923	0.013	0.013	0.000	0.000	0.000	0.000
231	A	469	SER	0	0.023	0.026	64.115	0.001	0.001	0.000	0.000	0.000	0.000
232	A	470	ALA	0	0.089	0.040	67.405	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	471	GLU	-1	-0.924	-0.976	69.254	0.005	0.005	0.000	0.000	0.000	0.000
234	A	472	ASP	-1	-0.922	-0.961	67.314	0.003	0.003	0.000	0.000	0.000	0.000
235	A	473	PHE	0	-0.029	-0.001	62.802	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	474	PRO	0	0.031	0.009	66.257	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	475	ILE	0	-0.001	-0.004	67.753	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	476	LEU	0	0.003	0.001	63.235	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	477	PHE	0	0.014	0.009	62.823	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	478	ARG	1	0.971	0.985	63.951	0.005	0.005	0.000	0.000	0.000	0.000
241	A	479	GLN	0	-0.023	0.001	63.199	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	480	VAL	0	-0.004	0.006	58.350	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	481	GLN	0	0.028	0.011	60.484	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	482	SER	0	-0.048	-0.032	62.392	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	483	GLU	-1	-0.861	-0.884	57.850	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	484	ILE	0	-0.032	-0.027	54.740	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	485	PRO	0	0.026	0.013	58.194	0.000	0.000	0.000	0.000	0.000	0.000
248	A	486	GLY	0	-0.041	-0.019	59.280	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	487	SER	0	0.010	0.010	55.107	0.001	0.001	0.000	0.000	0.000	0.000
250	A	488	PRO	0	0.035	0.032	55.056	0.002	0.002	0.000	0.000	0.000	0.000
251	A	489	ILE	0	-0.020	-0.010	56.279	0.001	0.001	0.000	0.000	0.000	0.000
252	A	490	PHE	0	0.011	0.008	51.582	0.001	0.001	0.000	0.000	0.000	0.000
253	A	491	LEU	0	-0.009	-0.009	57.188	0.001	0.001	0.000	0.000	0.000	0.000
254	A	492	MET	0	-0.004	-0.013	50.422	0.000	0.000	0.000	0.000	0.000	0.000
255	A	493	LYS	1	0.890	0.961	55.184	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	494	LEU	0	-0.056	-0.028	53.772	0.000	0.000	0.000	0.000	0.000	0.000
257	A	495	ALA	0	0.031	0.015	50.446	0.002	0.002	0.000	0.000	0.000	0.000
258	A	496	GLN	0	-0.018	-0.023	52.495	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	497	HIS	0	-0.010	-0.004	50.455	0.002	0.002	0.000	0.000	0.000	0.000
260	A	498	ALA	0	0.032	0.038	48.176	0.002	0.002	0.000	0.000	0.000	0.000
261	A	499	ARG	1	0.813	0.903	41.098	-0.064	-0.064	0.000	0.000	0.000	0.000
262	A	500	HIS	0	0.005	-0.002	42.240	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	501	LEU	0	-0.016	-0.008	38.303	0.005	0.005	0.000	0.000	0.000	0.000
264	A	502	GLU	-1	-0.749	-0.842	35.477	0.012	0.012	0.000	0.000	0.000	0.000
265	A	503	VAL	0	0.022	0.019	32.848	0.009	0.009	0.000	0.000	0.000	0.000
266	A	504	GLN	0	-0.026	0.010	28.339	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	505	ILE	0	0.025	0.006	29.916	0.007	0.007	0.000	0.000	0.000	0.000
268	A	506	LEU	0	-0.014	-0.015	23.402	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	507	ALA	0	0.020	0.011	27.683	0.008	0.008	0.000	0.000	0.000	0.000
270	A	508	ASP	-1	-0.700	-0.850	25.499	-0.118	-0.118	0.000	0.000	0.000	0.000
271	A	509	GLN	0	-0.017	-0.016	27.459	0.015	0.015	0.000	0.000	0.000	0.000
272	A	510	TYR	0	-0.081	-0.059	25.387	0.003	0.003	0.000	0.000	0.000	0.000
273	A	511	GLY	0	0.028	0.038	30.081	0.009	0.009	0.000	0.000	0.000	0.000
274	A	512	ASN	0	-0.093	-0.047	26.849	0.031	0.031	0.000	0.000	0.000	0.000
275	A	513	ALA	0	0.019	-0.008	28.984	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	514	VAL	0	-0.031	0.000	24.740	0.011	0.011	0.000	0.000	0.000	0.000
277	A	515	SER	0	0.006	-0.023	28.213	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	516	LEU	0	-0.083	-0.047	23.857	0.008	0.008	0.000	0.000	0.000	0.000
279	A	517	PHE	0	0.044	0.016	24.584	0.002	0.002	0.000	0.000	0.000	0.000
280	A	518	GLY	0	0.049	0.003	29.751	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	519	ARG	1	0.735	0.858	30.276	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	520	ASP	-1	-0.790	-0.873	34.175	0.056	0.056	0.000	0.000	0.000	0.000
283	A	521	CYS	0	-0.006	0.003	37.531	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	522	SER	0	0.054	0.000	39.642	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	523	ILE	0	0.000	0.015	41.876	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	524	GLN	0	-0.017	-0.020	42.950	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	525	ARG	1	0.934	0.973	45.454	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	526	ARG	1	0.887	0.934	47.984	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	527	HIS	0	0.056	0.031	47.635	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	528	GLN	0	0.002	-0.001	43.361	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	529	LYS	1	0.887	0.923	36.913	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	530	ILE	0	-0.081	-0.029	40.440	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	531	VAL	0	0.038	0.007	38.256	0.001	0.001	0.000	0.000	0.000	0.000
294	A	532	GLU	-1	-0.845	-0.914	34.605	0.030	0.030	0.000	0.000	0.000	0.000
295	A	533	GLU	-1	-0.793	-0.861	34.230	0.099	0.099	0.000	0.000	0.000	0.000
296	A	534	ALA	0	0.018	0.049	30.037	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	535	PRO	0	0.054	0.014	29.313	0.010	0.010	0.000	0.000	0.000	0.000
298	A	536	ALA	0	-0.008	-0.007	31.617	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	537	THR	0	-0.013	-0.023	34.209	0.000	0.000	0.000	0.000	0.000	0.000
300	A	538	ILE	0	-0.019	0.017	36.623	0.000	0.000	0.000	0.000	0.000	0.000
301	A	539	ALA	0	0.000	0.014	39.349	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	540	PRO	0	0.022	-0.002	38.675	0.007	0.007	0.000	0.000	0.000	0.000
303	A	541	LEU	0	0.037	0.023	32.544	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	542	ALA	0	0.022	0.013	36.338	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	543	ILE	0	-0.006	-0.013	38.500	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	544	PHE	0	0.003	-0.004	33.174	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	545	GLU	-1	-0.851	-0.931	33.170	0.107	0.107	0.000	0.000	0.000	0.000
308	A	546	PHE	0	-0.018	-0.004	35.583	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	547	MET	0	0.000	0.005	37.890	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	548	GLU	-1	-0.797	-0.875	31.455	0.072	0.072	0.000	0.000	0.000	0.000
311	A	549	GLN	0	0.011	0.002	35.059	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	550	CYS	0	-0.073	-0.011	36.268	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	551	ALA	0	0.034	0.025	35.461	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	552	ILE	0	-0.005	-0.018	31.269	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	553	ARG	1	0.883	0.935	34.808	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	554	LEU	0	0.015	0.019	37.978	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	555	ALA	0	0.012	0.000	34.381	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	556	LYS	1	0.867	0.918	31.951	0.006	0.006	0.000	0.000	0.000	0.000
319	A	557	THR	0	-0.026	-0.002	36.107	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	558	VAL	0	-0.004	0.006	38.222	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	559	GLY	0	0.014	0.002	36.416	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	560	TYR	0	-0.043	-0.051	32.128	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	561	VAL	0	-0.004	0.001	29.852	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	562	SER	0	0.002	0.000	28.103	0.003	0.003	0.000	0.000	0.000	0.000
325	A	563	ALA	0	0.009	-0.003	27.863	0.011	0.011	0.000	0.000	0.000	0.000
326	A	564	GLY	0	0.005	0.036	29.810	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	565	THR	0	-0.054	-0.036	32.567	0.006	0.006	0.000	0.000	0.000	0.000
328	A	566	VAL	0	-0.015	0.002	34.949	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	567	GLU	-1	-0.888	-0.932	37.634	0.009	0.009	0.000	0.000	0.000	0.000
330	A	568	TYR	0	-0.018	-0.041	37.937	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	569	LEU	0	-0.003	-0.002	42.126	0.000	0.000	0.000	0.000	0.000	0.000
332	A	570	TYR	0	0.008	0.008	42.773	0.002	0.002	0.000	0.000	0.000	0.000
333	A	571	SER	0	-0.045	-0.051	44.844	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	572	GLN	0	-0.013	-0.039	47.669	0.005	0.005	0.000	0.000	0.000	0.000
335	A	573	ASP	-1	-0.773	-0.837	48.502	0.046	0.046	0.000	0.000	0.000	0.000
336	A	574	GLY	0	-0.026	-0.022	46.657	0.004	0.004	0.000	0.000	0.000	0.000
337	A	575	SER	0	-0.122	-0.062	46.377	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	576	PHE	0	0.017	-0.008	42.808	0.001	0.001	0.000	0.000	0.000	0.000
339	A	577	HIS	0	-0.035	-0.018	45.788	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	578	PHE	0	0.030	0.017	41.406	0.001	0.001	0.000	0.000	0.000	0.000
341	A	579	LEU	0	-0.091	-0.036	43.512	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	580	GLU	-1	-0.904	-0.968	41.714	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	581	LEU	0	0.007	0.003	36.852	0.004	0.004	0.000	0.000	0.000	0.000
344	A	582	ASN	0	0.010	-0.002	36.899	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	583	PRO	0	-0.010	0.000	36.212	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	584	ARG	1	0.791	0.876	34.011	0.022	0.022	0.000	0.000	0.000	0.000
347	A	585	LEU	0	-0.007	0.016	27.972	0.007	0.007	0.000	0.000	0.000	0.000
348	A	586	GLN	0	0.071	0.019	32.025	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	587	VAL	0	-0.006	-0.006	31.896	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	588	GLU	-1	-0.837	-0.922	31.971	0.008	0.008	0.000	0.000	0.000	0.000
351	A	589	HIS	0	0.024	0.006	26.317	0.001	0.001	0.000	0.000	0.000	0.000
352	A	590	PRO	0	0.011	-0.001	26.163	0.009	0.009	0.000	0.000	0.000	0.000
353	A	591	CYS	0	-0.016	0.003	26.099	0.016	0.016	0.000	0.000	0.000	0.000
354	A	592	THR	0	0.100	0.046	25.666	0.012	0.012	0.000	0.000	0.000	0.000
355	A	593	GLU	-1	-0.810	-0.885	22.413	-0.011	-0.011	0.000	0.000	0.000	0.000
356	A	594	MET	0	-0.042	-0.023	21.909	0.025	0.025	0.000	0.000	0.000	0.000
357	A	595	ILE	0	0.007	0.033	22.879	0.032	0.032	0.000	0.000	0.000	0.000
358	A	596	ALA	0	0.004	0.009	22.528	0.022	0.022	0.000	0.000	0.000	0.000
359	A	597	ASP	-1	-0.875	-0.914	17.229	0.308	0.308	0.000	0.000	0.000	0.000
360	A	598	VAL	0	-0.016	-0.009	18.012	-0.025	-0.025	0.000	0.000	0.000	0.000
361	A	599	ASN	0	-0.043	-0.030	17.711	0.009	0.009	0.000	0.000	0.000	0.000
362	A	600	LEU	0	0.077	0.017	20.169	-0.036	-0.036	0.000	0.000	0.000	0.000
363	A	601	PRO	0	-0.008	0.010	23.282	-0.022	-0.022	0.000	0.000	0.000	0.000
364	A	602	ALA	0	-0.007	0.000	18.674	-0.026	-0.026	0.000	0.000	0.000	0.000
365	A	603	ALA	0	-0.009	0.017	20.795	-0.039	-0.039	0.000	0.000	0.000	0.000
366	A	604	GLN	0	0.035	0.006	21.688	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	605	LEU	0	-0.017	-0.014	21.237	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	606	GLN	0	-0.011	-0.036	17.042	-0.056	-0.056	0.000	0.000	0.000	0.000
369	A	607	ILE	0	0.020	0.023	21.531	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	608	ALA	0	0.014	0.016	24.508	0.005	0.005	0.000	0.000	0.000	0.000
371	A	609	MET	0	-0.143	-0.056	20.121	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	610	GLY	0	0.086	0.047	24.755	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	611	VAL	0	-0.070	-0.021	18.871	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	612	PRO	0	-0.012	0.001	21.380	0.029	0.029	0.000	0.000	0.000	0.000
375	A	613	LEU	0	0.057	0.008	21.159	-0.022	-0.022	0.000	0.000	0.000	0.000
376	A	614	HIS	0	0.003	0.005	20.338	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	615	ARG	1	0.851	0.937	15.674	0.446	0.446	0.000	0.000	0.000	0.000
378	A	616	LEU	0	0.007	0.016	16.345	-0.087	-0.087	0.000	0.000	0.000	0.000
379	A	617	LYS	1	0.826	0.905	10.566	0.243	0.243	0.000	0.000	0.000	0.000
380	A	618	ASP	-1	-0.819	-0.915	14.157	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	619	ILE	0	0.039	0.024	16.282	0.057	0.057	0.000	0.000	0.000	0.000
382	A	620	ARG	1	0.752	0.849	14.369	0.053	0.053	0.000	0.000	0.000	0.000
383	A	621	LEU	0	-0.037	-0.023	11.421	0.074	0.074	0.000	0.000	0.000	0.000
384	A	622	LEU	0	-0.008	0.022	15.584	0.050	0.050	0.000	0.000	0.000	0.000
385	A	623	TYR	0	0.005	-0.015	19.099	0.007	0.007	0.000	0.000	0.000	0.000
386	A	624	GLY	0	0.000	0.011	17.526	0.007	0.007	0.000	0.000	0.000	0.000
387	A	625	GLU	-1	-0.852	-0.907	16.539	0.253	0.253	0.000	0.000	0.000	0.000
388	A	626	SER	0	-0.064	-0.045	11.955	0.029	0.029	0.000	0.000	0.000	0.000
389	A	627	PRO	0	0.030	-0.005	8.568	-0.129	-0.129	0.000	0.000	0.000	0.000
390	A	628	TRP	0	-0.005	-0.026	6.233	-0.180	-0.180	0.000	0.000	0.000	0.000
391	A	629	GLY	0	-0.017	0.018	11.139	-0.079	-0.079	0.000	0.000	0.000	0.000
392	A	630	VAL	0	-0.033	-0.033	13.966	-0.065	-0.065	0.000	0.000	0.000	0.000
393	A	631	THR	0	-0.002	0.001	17.179	-0.014	-0.014	0.000	0.000	0.000	0.000
394	A	632	PRO	0	0.038	0.029	19.690	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	633	ILE	0	0.031	0.017	18.755	0.026	0.026	0.000	0.000	0.000	0.000
396	A	634	SER	0	-0.024	-0.001	23.191	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	635	PHE	0	0.033	-0.022	22.773	0.012	0.012	0.000	0.000	0.000	0.000
398	A	636	GLU	-1	-0.936	-0.948	27.260	0.046	0.046	0.000	0.000	0.000	0.000
399	A	637	THR	0	-0.019	-0.014	29.861	0.003	0.003	0.000	0.000	0.000	0.000
400	A	638	PRO	0	-0.008	0.017	24.985	0.006	0.006	0.000	0.000	0.000	0.000
401	A	639	SER	0	-0.033	-0.029	22.920	0.000	0.000	0.000	0.000	0.000	0.000
402	A	640	ASN	0	-0.039	-0.030	20.754	0.035	0.035	0.000	0.000	0.000	0.000
403	A	641	PRO	0	-0.004	0.004	23.545	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	642	PRO	0	0.018	0.028	23.023	0.019	0.019	0.000	0.000	0.000	0.000
405	A	643	LEU	0	-0.014	-0.014	23.561	-0.011	-0.011	0.000	0.000	0.000	0.000
406	A	644	ALA	0	-0.016	0.003	23.750	0.014	0.014	0.000	0.000	0.000	0.000
407	A	645	ARG	1	0.787	0.874	18.220	-0.287	-0.287	0.000	0.000	0.000	0.000
408	A	646	GLY	0	0.007	-0.003	23.788	-0.010	-0.010	0.000	0.000	0.000	0.000
409	A	647	HIS	0	-0.044	-0.027	26.692	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	648	VAL	0	-0.037	-0.028	27.168	0.005	0.005	0.000	0.000	0.000	0.000
411	A	649	ILE	0	-0.012	0.005	30.145	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	650	ALA	0	0.021	-0.009	32.480	0.001	0.001	0.000	0.000	0.000	0.000
413	A	651	ALA	0	-0.003	0.009	34.168	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	652	ARG	1	0.908	0.965	36.815	-0.009	-0.009	0.000	0.000	0.000	0.000
415	A	653	ILE	0	-0.027	-0.020	37.361	0.002	0.002	0.000	0.000	0.000	0.000
416	A	654	THR	0	0.010	-0.018	40.742	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	655	SER	0	0.001	0.027	43.577	0.002	0.002	0.000	0.000	0.000	0.000
418	A	656	GLU	-1	-0.842	-0.885	45.094	0.015	0.015	0.000	0.000	0.000	0.000
419	A	666	SER	0	-0.035	-0.018	40.686	0.000	0.000	0.000	0.000	0.000	0.000
420	A	667	GLY	0	-0.011	-0.001	38.566	0.002	0.002	0.000	0.000	0.000	0.000
421	A	668	THR	0	-0.100	-0.071	37.616	0.002	0.002	0.000	0.000	0.000	0.000
422	A	669	VAL	0	-0.028	-0.022	33.031	0.005	0.005	0.000	0.000	0.000	0.000
423	A	670	GLN	0	0.003	0.004	34.391	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	671	GLU	-1	-0.859	-0.929	27.216	-0.015	-0.015	0.000	0.000	0.000	0.000
425	A	672	LEU	0	-0.019	0.004	31.919	0.003	0.003	0.000	0.000	0.000	0.000
426	A	673	ASN	0	-0.030	-0.026	27.891	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	674	PHE	0	0.010	-0.001	30.492	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	675	ARG	1	0.892	0.943	30.665	-0.066	-0.066	0.000	0.000	0.000	0.000
429	A	676	SER	0	-0.060	-0.048	32.044	0.010	0.010	0.000	0.000	0.000	0.000
430	A	677	SER	0	0.005	0.010	31.163	0.012	0.012	0.000	0.000	0.000	0.000
431	A	678	LYS	1	0.953	0.974	24.900	-0.278	-0.278	0.000	0.000	0.000	0.000
432	A	679	ASN	0	-0.025	-0.005	25.743	0.020	0.020	0.000	0.000	0.000	0.000
433	A	680	VAL	0	0.009	0.003	26.927	-0.007	-0.007	0.000	0.000	0.000	0.000
434	A	681	TRP	0	-0.040	-0.010	26.101	-0.013	-0.013	0.000	0.000	0.000	0.000
435	A	682	GLY	0	0.085	0.032	29.053	0.001	0.001	0.000	0.000	0.000	0.000
436	A	683	TYR	0	-0.092	-0.057	31.044	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	684	PHE	0	0.008	-0.002	33.367	0.005	0.005	0.000	0.000	0.000	0.000
438	A	685	SER	0	-0.009	0.001	36.625	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	686	VAL	0	-0.010	0.002	38.586	0.001	0.001	0.000	0.000	0.000	0.000
440	A	699	GLN	0	0.010	0.014	42.947	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	700	PHE	0	-0.048	-0.046	37.631	0.005	0.005	0.000	0.000	0.000	0.000
442	A	701	GLY	0	0.056	0.029	37.207	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	702	HIS	0	-0.011	0.013	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	703	CYS	0	-0.034	-0.002	32.939	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	704	PHE	0	0.009	-0.018	29.012	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	705	SER	0	-0.027	-0.026	29.691	0.008	0.008	0.000	0.000	0.000	0.000
447	A	706	TRP	0	-0.002	0.001	24.119	0.006	0.006	0.000	0.000	0.000	0.000
448	A	707	GLY	0	0.032	0.004	27.964	0.001	0.001	0.000	0.000	0.000	0.000
449	A	708	GLU	-1	-0.900	-0.948	26.910	0.262	0.262	0.000	0.000	0.000	0.000
450	A	709	ASN	0	-0.022	-0.013	27.906	-0.010	-0.010	0.000	0.000	0.000	0.000
451	A	710	ARG	1	0.831	0.867	31.205	-0.100	-0.100	0.000	0.000	0.000	0.000
452	A	711	GLU	-1	-0.867	-0.923	33.876	0.129	0.129	0.000	0.000	0.000	0.000
453	A	712	GLU	-1	-0.865	-0.944	30.958	0.177	0.177	0.000	0.000	0.000	0.000
454	A	713	ALA	0	-0.037	0.008	31.064	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	714	ILE	0	0.049	0.031	32.295	-0.011	-0.011	0.000	0.000	0.000	0.000
456	A	715	SER	0	-0.010	-0.009	35.227	-0.012	-0.012	0.000	0.000	0.000	0.000
457	A	716	ASN	0	-0.040	-0.038	30.916	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	717	MET	0	0.004	0.013	33.636	-0.010	-0.010	0.000	0.000	0.000	0.000
459	A	718	VAL	0	0.012	0.006	35.294	-0.010	-0.010	0.000	0.000	0.000	0.000
460	A	719	VAL	0	-0.003	0.000	35.555	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	720	ALA	0	-0.002	0.004	33.620	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	721	LEU	0	-0.005	-0.020	35.661	-0.010	-0.010	0.000	0.000	0.000	0.000
463	A	722	LYS	1	0.847	0.936	38.866	-0.081	-0.081	0.000	0.000	0.000	0.000
464	A	723	GLU	-1	-0.769	-0.831	35.014	0.068	0.068	0.000	0.000	0.000	0.000
465	A	724	LEU	0	-0.050	-0.028	37.416	-0.006	-0.006	0.000	0.000	0.000	0.000
466	A	725	SER	0	-0.012	-0.012	39.783	-0.006	-0.006	0.000	0.000	0.000	0.000
467	A	726	ILE	0	-0.039	-0.013	40.506	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	727	ARG	1	0.780	0.882	35.171	-0.045	-0.045	0.000	0.000	0.000	0.000
469	A	728	GLY	0	0.030	0.012	42.964	0.000	0.000	0.000	0.000	0.000	0.000
470	A	729	ASP	-1	-0.935	-0.984	42.659	0.008	0.008	0.000	0.000	0.000	0.000
471	A	730	PHE	0	-0.003	-0.022	40.624	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	731	ARG	1	0.888	0.971	44.541	-0.017	-0.017	0.000	0.000	0.000	0.000
473	A	732	THR	0	-0.056	-0.065	47.210	0.002	0.002	0.000	0.000	0.000	0.000
474	A	733	THR	0	-0.022	-0.030	44.953	0.004	0.004	0.000	0.000	0.000	0.000
475	A	734	VAL	0	-0.017	-0.001	41.251	0.000	0.000	0.000	0.000	0.000	0.000
476	A	735	GLU	-1	-0.895	-0.944	43.953	0.051	0.051	0.000	0.000	0.000	0.000
477	A	736	TYR	0	-0.008	-0.008	44.484	0.003	0.003	0.000	0.000	0.000	0.000
478	A	737	LEU	0	-0.009	0.001	40.628	0.002	0.002	0.000	0.000	0.000	0.000
479	A	738	ILE	0	0.034	0.022	42.005	0.005	0.005	0.000	0.000	0.000	0.000
480	A	739	ASN	0	-0.018	-0.027	43.571	0.004	0.004	0.000	0.000	0.000	0.000
481	A	740	LEU	0	-0.031	-0.007	42.972	0.002	0.002	0.000	0.000	0.000	0.000
482	A	741	LEU	0	-0.035	-0.019	38.839	0.002	0.002	0.000	0.000	0.000	0.000
483	A	742	GLU	-1	-0.814	-0.918	42.335	0.082	0.082	0.000	0.000	0.000	0.000
484	A	743	THR	0	-0.069	-0.019	44.451	0.001	0.001	0.000	0.000	0.000	0.000
485	A	744	GLU	-1	-0.905	-0.966	45.731	0.078	0.078	0.000	0.000	0.000	0.000
486	A	745	SER	0	-0.028	-0.028	46.367	0.003	0.003	0.000	0.000	0.000	0.000
487	A	746	PHE	0	0.013	0.009	38.915	0.002	0.002	0.000	0.000	0.000	0.000
488	A	747	GLN	0	0.029	0.011	40.730	0.008	0.008	0.000	0.000	0.000	0.000
489	A	748	ASN	0	-0.088	-0.050	41.561	0.010	0.010	0.000	0.000	0.000	0.000
490	A	749	ASN	0	-0.037	-0.015	39.184	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	750	ASP	-1	-0.792	-0.856	42.676	0.070	0.070	0.000	0.000	0.000	0.000
492	A	751	ILE	0	-0.013	-0.014	45.184	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	752	ASP	-1	-0.862	-0.932	46.539	0.047	0.047	0.000	0.000	0.000	0.000
494	A	753	THR	0	0.009	-0.005	45.724	0.002	0.002	0.000	0.000	0.000	0.000
495	A	754	GLY	0	-0.016	-0.012	48.719	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	755	TRP	0	0.004	-0.016	45.136	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	756	LEU	0	-0.054	-0.013	46.293	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	757	ASP	-1	-0.940	-0.971	50.422	0.028	0.028	0.000	0.000	0.000	0.000
499	A	758	TYR	0	-0.085	-0.028	53.832	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	759	LEU	0	-0.021	-0.004	48.505	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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