FMO DATABASE

FMODB ID: 5NJQZ

Calculation Name: 2GP6-A-Xray372

Preferred Name: 3-oxoacyl-[acyl-carrier-protein] synthase 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2GP6

Chain ID: A

ChEMBL ID: CHEMBL4543

UniProt ID: P9WQD7

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:

Apendix: None

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	415
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6991184.578879
FMO2-HF: Nuclear repulsion	6835378.60353
FMO2-HF: Total energy	-155805.975349
FMO2-MP2: Total energy	-156257.118647

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:3:HIS)

Summations of interaction energy for fragment #1(A:3: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.
-31.096	-31.155	15.884	-6.423	-9.403	0.056

Interaction energy analysis for fragmet #1(A:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.072 / q_NPA : 0.038

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	5	VAL	0	-0.023	-0.009	2.753	-1.781	1.374	0.931	-1.469	-2.618	0.004
4	A	6	THR	0	0.050	-0.008	5.312	-0.541	-0.492	-0.001	-0.008	-0.040	0.000
5	A	7	GLY	0	-0.019	0.002	8.220	-0.165	-0.165	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.793	0.888	1.966	-29.098	-33.229	14.815	-4.643	-6.041	0.052
7	A	9	ALA	0	-0.050	-0.015	2.800	-1.503	-0.773	0.140	-0.292	-0.578	0.000
8	A	10	PHE	0	0.006	0.023	4.902	-0.151	-0.013	-0.001	-0.011	-0.126	0.000
9	A	11	PRO	0	0.036	0.037	8.549	0.168	0.168	0.000	0.000	0.000	0.000
10	A	12	TYR	0	0.031	0.003	11.880	0.019	0.019	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.004	0.002	13.996	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.035	-0.015	16.778	0.019	0.019	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.007	0.008	20.422	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.033	-0.060	23.543	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.056	0.028	26.470	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.001	-0.002	27.721	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.009	0.008	30.124	0.003	0.003	0.000	0.000	0.000	0.000
18	A	20	MET	0	-0.018	0.000	32.045	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.029	-0.023	34.025	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.006	-0.010	34.573	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.032	0.033	37.618	0.003	0.003	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.013	0.021	37.762	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.015	-0.003	39.428	0.004	0.004	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.024	-0.023	39.312	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.800	-0.878	37.900	0.009	0.009	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.034	-0.002	32.977	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.769	-0.844	34.800	0.034	0.034	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.069	-0.078	36.453	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.020	0.008	34.934	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	TRP	0	-0.030	-0.022	30.113	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.862	0.915	35.432	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.009	0.009	38.824	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.000	0.004	33.473	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.041	-0.026	33.993	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.937	-0.951	37.411	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.799	0.879	39.141	0.012	0.012	0.000	0.000	0.000	0.000
37	A	39	GLN	0	-0.033	-0.022	40.146	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.035	0.000	39.996	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.032	-0.029	40.200	0.003	0.003	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.062	-0.029	38.751	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.826	0.911	42.683	0.037	0.037	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.060	0.014	46.333	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.074	-0.025	45.263	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.891	-0.954	48.325	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.848	-0.940	47.814	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.086	-0.036	51.082	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.013	-0.019	46.837	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.056	-0.024	49.810	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.981	-0.989	52.524	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.940	-0.976	56.062	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.098	-0.048	53.168	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.935	-0.950	53.792	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.012	-0.016	47.353	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	56	PRO	0	-0.006	0.001	47.957	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.038	-0.013	43.794	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.989	0.991	47.234	0.051	0.051	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.004	0.016	43.979	0.004	0.004	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.006	-0.006	42.288	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.021	0.010	40.335	0.005	0.005	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.027	0.006	40.896	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.022	-0.027	39.084	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.011	0.007	42.632	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.737	-0.788	41.212	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.853	-0.924	45.288	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.014	0.010	40.176	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.841	-0.934	45.284	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	69	HIS	0	-0.057	-0.025	48.096	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.029	-0.027	43.662	0.005	0.005	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.029	-0.003	43.535	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	THR	0	0.003	-0.033	46.871	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.935	0.948	49.038	0.013	0.013	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.008	-0.010	47.945	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.686	-0.814	43.689	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.011	0.027	45.458	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.877	0.946	47.581	0.016	0.016	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.887	0.953	42.804	0.021	0.021	0.000	0.000	0.000	0.000
77	A	79	MET	0	0.015	0.025	40.876	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.030	0.008	42.164	0.001	0.001	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.040	0.018	39.555	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.073	0.028	36.097	0.004	0.004	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.027	-0.008	37.347	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.788	0.891	38.849	0.036	0.036	0.000	0.000	0.000	0.000
83	A	85	MET	0	0.037	0.050	36.925	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.007	-0.026	34.142	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.001	-0.009	35.397	0.005	0.005	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.005	0.004	37.416	0.006	0.006	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.007	0.011	34.034	0.005	0.005	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.054	-0.040	33.049	0.007	0.007	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.762	0.858	34.265	0.011	0.011	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.834	0.879	36.696	0.012	0.012	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.053	-0.009	29.081	0.005	0.005	0.000	0.000	0.000	0.000
92	A	94	TRP	0	-0.001	-0.019	28.615	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.948	-0.969	33.448	0.032	0.032	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.025	-0.030	33.475	0.008	0.008	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.056	-0.012	29.972	0.008	0.008	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.016	-0.009	31.250	0.011	0.011	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.057	-0.025	34.084	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.036	0.001	30.063	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.890	-0.950	32.201	0.046	0.046	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.057	-0.044	26.051	0.011	0.011	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.776	-0.878	25.281	0.052	0.052	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.043	0.016	26.127	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.115	-0.078	25.600	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.774	0.863	16.673	-0.073	-0.073	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.017	0.031	22.235	0.005	0.005	0.000	0.000	0.000	0.000
106	A	108	MET	0	-0.027	-0.007	20.915	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.009	-0.015	24.547	0.008	0.008	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.065	-0.049	23.192	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	111	ILE	0	0.014	0.007	25.454	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.032	0.022	27.374	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.039	-0.034	28.305	0.011	0.011	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.023	0.006	30.348	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.056	-0.012	31.770	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.017	0.007	35.512	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.035	-0.031	36.657	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.009	0.007	40.231	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.780	-0.878	42.352	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.837	-0.921	43.611	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.001	0.016	41.889	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.005	0.007	45.888	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.033	-0.006	48.554	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	SER	0	-0.052	-0.054	47.330	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.004	-0.010	49.189	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.779	-0.895	50.793	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.807	-0.880	52.969	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.051	-0.038	49.846	0.003	0.003	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.768	0.872	54.357	0.054	0.054	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.004	0.013	57.505	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.813	0.912	54.168	0.035	0.035	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.044	0.027	57.724	0.002	0.002	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.014	-0.030	54.039	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.899	0.945	54.693	0.031	0.031	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.011	0.025	56.403	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.029	0.024	51.755	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.008	-0.003	48.477	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.036	0.009	47.784	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.010	-0.001	43.308	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.006	-0.023	43.558	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.033	0.027	41.005	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	GLN	0	0.006	-0.010	36.317	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.796	0.908	39.282	0.041	0.041	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.053	0.019	40.841	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.048	-0.003	36.430	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.069	0.040	33.431	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.027	0.014	31.785	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.020	0.008	32.960	0.007	0.007	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.002	-0.002	33.773	0.008	0.008	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.083	0.055	29.590	0.008	0.008	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.036	-0.028	31.652	0.008	0.008	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.032	-0.015	33.429	0.006	0.006	0.000	0.000	0.000	0.000
151	A	153	VAL	0	0.027	0.011	31.121	0.006	0.006	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.013	0.007	30.826	0.007	0.007	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.049	-0.022	31.589	0.005	0.005	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.807	-0.863	34.921	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.873	0.928	31.379	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	158	HIS	0	-0.056	-0.035	31.481	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.025	0.021	27.417	0.004	0.004	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.828	0.906	27.312	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.017	0.032	21.604	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.000	0.004	22.404	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.008	-0.014	24.792	0.008	0.008	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.075	-0.023	20.902	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.006	-0.016	26.380	0.012	0.012	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.024	0.025	23.595	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.026	-0.031	25.925	0.017	0.017	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.001	-0.023	23.850	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.055	0.023	26.583	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.087	0.000	28.072	0.009	0.009	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.063	0.037	23.192	0.005	0.005	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.030	-0.023	24.174	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.056	0.025	25.185	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.006	0.015	21.495	0.014	0.014	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.854	-0.929	20.415	-0.257	-0.257	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.016	-0.004	20.799	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.037	0.031	19.809	0.013	0.013	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.006	0.000	16.778	0.018	0.018	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.840	0.900	16.867	0.224	0.224	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.027	0.008	18.223	0.008	0.008	0.000	0.000	0.000	0.000
179	A	181	TRP	0	0.017	0.006	10.069	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	182	GLN	0	0.024	0.010	13.544	0.036	0.036	0.000	0.000	0.000	0.000
181	A	183	GLN	0	-0.018	-0.011	13.645	-0.039	-0.039	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.008	-0.001	15.075	0.011	0.011	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.048	-0.025	9.655	0.032	0.032	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.054	-0.023	10.315	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.030	0.026	11.414	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.913	-0.941	13.674	-0.090	-0.090	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.056	-0.031	16.745	0.004	0.004	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.801	-0.867	17.338	0.123	0.123	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.005	-0.015	19.393	0.019	0.019	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.010	-0.005	21.348	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.005	0.019	23.280	0.008	0.008	0.000	0.000	0.000	0.000
192	A	194	CYS	0	-0.063	-0.032	23.447	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.063	0.025	25.870	0.012	0.012	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.031	-0.001	26.790	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.045	-0.027	29.331	0.011	0.011	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.689	-0.845	33.001	-0.114	-0.114	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.019	-0.022	35.174	0.006	0.006	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.880	0.929	38.784	0.046	0.046	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.001	-0.009	41.134	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.857	-0.917	42.419	-0.071	-0.071	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.043	0.013	43.815	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.015	-0.008	43.178	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.009	-0.008	39.519	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.054	0.021	41.322	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.028	0.017	43.257	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.026	-0.009	42.197	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	PHE	0	-0.053	-0.033	35.262	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.017	0.008	40.828	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	211	GLN	0	-0.027	-0.008	43.687	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	212	MET	0	-0.039	-0.002	38.401	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.940	0.936	39.395	0.126	0.126	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.035	-0.001	35.221	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.030	0.012	37.918	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	MET	0	0.018	0.019	40.322	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.008	0.028	40.812	0.005	0.005	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.044	-0.038	42.855	0.003	0.003	0.000	0.000	0.000	0.000
217	A	219	ASN	0	0.019	0.006	45.376	0.006	0.006	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.028	-0.043	47.112	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.929	-0.959	49.142	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.884	-0.936	47.077	-0.041	-0.041	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.016	0.000	45.759	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.044	-0.010	43.592	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.045	0.026	42.399	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.075	-0.024	42.822	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	227	CYS	0	-0.023	0.016	36.718	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	228	ARG	1	0.848	0.905	37.851	0.073	0.073	0.000	0.000	0.000	0.000
227	A	229	PRO	0	0.007	-0.014	32.318	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	230	PHE	0	0.020	0.004	27.893	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.696	-0.837	34.007	-0.068	-0.068	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.732	0.814	37.746	0.070	0.070	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.844	-0.874	39.259	-0.074	-0.074	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.743	0.867	34.125	0.126	0.126	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.824	-0.907	39.829	-0.084	-0.084	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.042	-0.041	38.136	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	237	PHE	0	-0.084	-0.026	35.434	0.002	0.002	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.077	0.041	37.401	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	PHE	0	0.028	0.001	37.081	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.052	0.032	37.271	0.006	0.006	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.841	-0.900	37.530	-0.056	-0.056	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.026	-0.010	35.474	0.005	0.005	0.000	0.000	0.000	0.000
241	A	243	GLY	0	-0.065	-0.024	33.341	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.008	-0.009	29.724	0.008	0.008	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.031	-0.016	28.681	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.041	0.011	24.036	0.008	0.008	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.035	-0.004	25.755	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	248	ILE	0	0.005	0.005	19.811	0.014	0.014	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.704	-0.804	20.436	0.093	0.093	0.000	0.000	0.000	0.000
248	A	250	THR	0	0.069	0.031	16.023	0.026	0.026	0.000	0.000	0.000	0.000
249	A	251	GLU	-1	-0.826	-0.906	17.362	0.382	0.382	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.960	-0.980	17.135	0.306	0.306	0.000	0.000	0.000	0.000
251	A	253	HIS	0	0.021	0.009	19.589	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	254	ALA	0	0.030	0.013	21.722	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.833	0.910	19.867	-0.339	-0.339	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.029	-0.006	23.743	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.779	0.859	25.493	-0.111	-0.111	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.035	-0.008	27.742	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	259	ALA	0	-0.011	-0.003	26.183	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	260	ASN	0	-0.011	-0.012	27.874	0.013	0.013	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.054	-0.026	22.722	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.020	0.001	26.087	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	ALA	0	-0.013	-0.007	22.006	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	ARG	1	0.822	0.906	16.711	-0.367	-0.367	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.008	0.008	16.271	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	266	MET	0	-0.033	-0.014	12.230	0.012	0.012	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.049	0.043	11.073	0.146	0.146	0.000	0.000	0.000	0.000
266	A	268	ALA	0	-0.016	0.008	11.862	-0.026	-0.026	0.000	0.000	0.000	0.000
267	A	269	SER	0	-0.032	-0.011	11.913	-0.127	-0.127	0.000	0.000	0.000	0.000
268	A	270	ILE	0	0.045	0.021	13.568	0.075	0.075	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.106	-0.054	15.282	-0.151	-0.151	0.000	0.000	0.000	0.000
270	A	272	SER	0	0.051	0.026	17.560	0.054	0.054	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.810	-0.899	20.737	-0.412	-0.412	0.000	0.000	0.000	0.000
272	A	274	GLY	0	-0.055	-0.023	23.190	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	275	PHE	0	-0.023	-0.002	25.261	0.016	0.016	0.000	0.000	0.000	0.000
274	A	276	HIS	0	0.051	0.014	27.698	0.015	0.015	0.000	0.000	0.000	0.000
275	A	277	MET	0	-0.006	0.001	29.862	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	278	VAL	0	-0.012	-0.010	31.945	0.009	0.009	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.003	-0.005	31.349	0.000	0.000	0.000	0.000	0.000	0.000
278	A	280	PRO	0	0.055	0.026	26.611	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	281	ASP	-1	-0.833	-0.929	24.416	-0.341	-0.341	0.000	0.000	0.000	0.000
280	A	282	PRO	0	-0.025	-0.004	26.674	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	ASN	0	-0.009	-0.015	24.244	0.034	0.034	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.076	0.048	23.566	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.892	-0.939	18.686	-0.674	-0.674	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.826	0.892	14.825	0.746	0.746	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.049	0.026	18.210	-0.033	-0.033	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.071	0.031	18.102	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	289	HIS	0	-0.058	-0.037	12.858	-0.207	-0.207	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.028	-0.006	13.134	-0.126	-0.126	0.000	0.000	0.000	0.000
289	A	291	ILE	0	0.065	0.034	13.545	0.003	0.003	0.000	0.000	0.000	0.000
290	A	292	THR	0	0.036	0.011	10.171	0.067	0.067	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.895	0.945	5.606	2.038	2.038	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.012	0.011	8.726	0.015	0.015	0.000	0.000	0.000	0.000
293	A	295	ILE	0	0.041	0.020	9.929	0.180	0.180	0.000	0.000	0.000	0.000
294	A	296	GLN	0	0.000	-0.001	5.131	-0.158	-0.158	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.082	-0.033	5.546	0.587	0.587	0.000	0.000	0.000	0.000
296	A	298	ALA	0	0.031	0.018	7.135	0.558	0.558	0.000	0.000	0.000	0.000
297	A	299	GLY	0	-0.058	-0.030	6.696	0.361	0.361	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.052	-0.009	7.673	0.032	0.032	0.000	0.000	0.000	0.000
299	A	301	ALA	0	0.000	-0.012	9.605	-0.189	-0.189	0.000	0.000	0.000	0.000
300	A	302	PRO	0	-0.008	-0.027	11.793	0.021	0.021	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.038	0.027	14.698	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	304	ASP	-1	-0.855	-0.907	13.863	0.363	0.363	0.000	0.000	0.000	0.000
303	A	305	ILE	0	-0.024	-0.014	14.444	0.027	0.027	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.777	-0.884	18.029	0.083	0.083	0.000	0.000	0.000	0.000
305	A	307	HIS	0	-0.062	-0.049	21.216	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	308	VAL	0	-0.004	-0.011	20.163	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	309	ASN	0	0.009	0.013	22.655	0.015	0.015	0.000	0.000	0.000	0.000
308	A	310	ALA	0	-0.016	-0.013	24.001	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	311	HIS	0	-0.018	-0.026	24.787	0.018	0.018	0.000	0.000	0.000	0.000
310	A	312	ALA	0	-0.019	0.002	26.588	0.004	0.004	0.000	0.000	0.000	0.000
311	A	313	THR	0	-0.076	-0.053	29.592	0.011	0.011	0.000	0.000	0.000	0.000
312	A	314	GLY	0	0.046	0.011	32.829	0.010	0.010	0.000	0.000	0.000	0.000
313	A	315	THR	0	-0.057	-0.021	32.897	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	316	GLN	0	0.047	0.027	33.734	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	317	VAL	0	0.011	-0.017	32.933	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.002	0.008	30.001	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.681	-0.843	28.723	-0.150	-0.150	0.000	0.000	0.000	0.000
318	A	320	LEU	0	-0.023	0.002	28.996	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	321	ALA	0	-0.002	0.009	26.651	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.748	-0.872	23.875	-0.209	-0.209	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.013	-0.005	24.283	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.795	0.897	24.928	0.218	0.218	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.016	-0.004	20.933	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	326	ILE	0	-0.032	-0.015	19.887	-0.039	-0.039	0.000	0.000	0.000	0.000
325	A	327	ASN	0	0.040	0.004	19.840	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	328	ASN	0	-0.065	-0.032	19.246	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	329	ALA	0	-0.065	-0.017	15.434	-0.067	-0.067	0.000	0.000	0.000	0.000
328	A	330	LEU	0	-0.047	-0.019	15.690	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	331	GLY	0	-0.001	0.002	18.174	0.034	0.034	0.000	0.000	0.000	0.000
330	A	332	GLY	0	0.000	0.001	20.420	0.016	0.016	0.000	0.000	0.000	0.000
331	A	333	ASN	0	-0.106	-0.055	18.334	0.066	0.066	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.865	0.913	21.598	0.075	0.075	0.000	0.000	0.000	0.000
333	A	335	PRO	0	-0.004	0.022	21.073	0.019	0.019	0.000	0.000	0.000	0.000
334	A	336	ALA	0	0.029	0.012	23.635	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.007	-0.006	25.119	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	TYR	0	0.031	0.006	27.010	0.008	0.008	0.000	0.000	0.000	0.000
337	A	339	ALA	0	0.053	0.037	27.896	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	340	PRO	0	0.031	0.021	29.083	0.004	0.004	0.000	0.000	0.000	0.000
339	A	341	LYS	1	0.765	0.873	28.127	0.128	0.128	0.000	0.000	0.000	0.000
340	A	342	SER	0	-0.014	-0.034	33.596	0.005	0.005	0.000	0.000	0.000	0.000
341	A	343	ALA	0	0.008	0.017	35.732	0.003	0.003	0.000	0.000	0.000	0.000
342	A	344	LEU	0	-0.033	-0.020	33.679	0.006	0.006	0.000	0.000	0.000	0.000
343	A	345	GLY	0	0.064	0.039	36.554	0.001	0.001	0.000	0.000	0.000	0.000
344	A	346	HIS	0	-0.033	-0.045	30.347	0.003	0.003	0.000	0.000	0.000	0.000
345	A	347	SER	0	0.009	0.003	32.856	0.001	0.001	0.000	0.000	0.000	0.000
346	A	348	VAL	0	-0.020	-0.039	31.672	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	349	GLY	0	0.029	0.030	30.104	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	350	ALA	0	-0.029	-0.013	29.178	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	351	VAL	0	-0.031	0.007	28.623	0.007	0.007	0.000	0.000	0.000	0.000
350	A	352	GLY	0	0.111	0.051	25.408	0.007	0.007	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.070	-0.019	24.840	0.005	0.005	0.000	0.000	0.000	0.000
352	A	354	VAL	0	0.035	0.005	26.645	0.015	0.015	0.000	0.000	0.000	0.000
353	A	355	GLU	-1	-0.780	-0.881	26.116	-0.098	-0.098	0.000	0.000	0.000	0.000
354	A	356	SER	0	-0.037	-0.022	22.961	0.006	0.006	0.000	0.000	0.000	0.000
355	A	357	ILE	0	-0.016	-0.014	24.265	0.019	0.019	0.000	0.000	0.000	0.000
356	A	358	LEU	0	0.007	0.007	27.106	0.013	0.013	0.000	0.000	0.000	0.000
357	A	359	THR	0	0.017	0.001	21.425	0.005	0.005	0.000	0.000	0.000	0.000
358	A	360	VAL	0	-0.037	-0.019	23.009	0.020	0.020	0.000	0.000	0.000	0.000
359	A	361	LEU	0	0.000	0.006	24.869	0.017	0.017	0.000	0.000	0.000	0.000
360	A	362	ALA	0	0.042	0.023	26.071	0.008	0.008	0.000	0.000	0.000	0.000
361	A	363	LEU	0	-0.104	-0.049	20.822	0.012	0.012	0.000	0.000	0.000	0.000
362	A	364	ARG	1	0.685	0.778	25.111	-0.038	-0.038	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.765	-0.840	27.803	0.062	0.062	0.000	0.000	0.000	0.000
364	A	366	GLN	0	-0.101	-0.051	25.051	0.005	0.005	0.000	0.000	0.000	0.000
365	A	367	VAL	0	0.003	-0.007	29.106	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	368	ILE	0	0.001	0.014	26.712	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	369	PRO	0	0.030	0.016	30.566	0.000	0.000	0.000	0.000	0.000	0.000
368	A	370	PRO	0	-0.019	0.004	32.611	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	371	THR	0	-0.018	-0.038	32.374	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	372	LEU	0	-0.052	-0.011	34.626	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	373	ASN	0	-0.045	-0.021	37.964	0.006	0.006	0.000	0.000	0.000	0.000
372	A	374	LEU	0	-0.028	-0.021	34.945	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	375	VAL	0	-0.027	-0.014	38.856	0.006	0.006	0.000	0.000	0.000	0.000
374	A	376	ASN	0	-0.075	-0.038	40.166	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	LEU	0	0.022	0.035	32.216	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	378	ASP	-1	-0.759	-0.871	34.203	-0.123	-0.123	0.000	0.000	0.000	0.000
377	A	379	PRO	0	-0.012	-0.010	34.479	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.870	-0.929	32.347	-0.169	-0.169	0.000	0.000	0.000	0.000
379	A	381	ILE	0	-0.079	-0.036	29.258	-0.016	-0.016	0.000	0.000	0.000	0.000
380	A	382	ASP	-1	-0.850	-0.906	27.804	-0.122	-0.122	0.000	0.000	0.000	0.000
381	A	383	LEU	0	0.014	0.009	25.464	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	384	ASP	-1	-0.838	-0.883	27.660	-0.032	-0.032	0.000	0.000	0.000	0.000
383	A	385	VAL	0	-0.002	0.008	29.089	0.006	0.006	0.000	0.000	0.000	0.000
384	A	386	VAL	0	-0.020	-0.004	29.731	0.007	0.007	0.000	0.000	0.000	0.000
385	A	387	ALA	0	0.025	0.005	32.420	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	388	GLY	0	-0.013	0.011	35.936	0.002	0.002	0.000	0.000	0.000	0.000
387	A	389	GLU	-1	-0.820	-0.904	37.431	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	390	PRO	0	0.013	0.009	34.937	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	391	ARG	1	0.797	0.874	29.608	0.025	0.025	0.000	0.000	0.000	0.000
390	A	392	PRO	0	0.014	0.020	31.412	0.003	0.003	0.000	0.000	0.000	0.000
391	A	393	GLY	0	-0.004	-0.006	29.264	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	394	ASN	0	-0.024	-0.010	25.734	0.021	0.021	0.000	0.000	0.000	0.000
393	A	395	TYR	0	0.003	-0.006	23.698	0.008	0.008	0.000	0.000	0.000	0.000
394	A	396	ARG	1	0.811	0.905	17.111	-0.233	-0.233	0.000	0.000	0.000	0.000
395	A	397	TYR	0	-0.018	-0.029	15.838	0.043	0.043	0.000	0.000	0.000	0.000
396	A	398	ALA	0	0.003	0.007	18.502	-0.027	-0.027	0.000	0.000	0.000	0.000
397	A	399	ILE	0	-0.011	-0.009	15.029	0.007	0.007	0.000	0.000	0.000	0.000
398	A	400	ASN	0	0.015	0.020	18.770	0.003	0.003	0.000	0.000	0.000	0.000
399	A	401	ASN	0	-0.011	-0.017	19.616	-0.039	-0.039	0.000	0.000	0.000	0.000
400	A	402	SER	0	-0.025	-0.026	21.470	0.032	0.032	0.000	0.000	0.000	0.000
401	A	403	PHE	0	0.010	0.006	19.896	-0.031	-0.031	0.000	0.000	0.000	0.000
402	A	404	GLY	0	-0.018	-0.012	24.491	0.022	0.022	0.000	0.000	0.000	0.000
403	A	405	PHE	0	0.044	-0.017	26.962	-0.017	-0.017	0.000	0.000	0.000	0.000
404	A	406	GLY	0	-0.006	0.013	29.077	0.001	0.001	0.000	0.000	0.000	0.000
405	A	407	GLY	0	-0.011	0.011	25.521	-0.018	-0.018	0.000	0.000	0.000	0.000
406	A	408	HIS	0	-0.037	-0.025	23.192	-0.038	-0.038	0.000	0.000	0.000	0.000
407	A	409	ASN	0	-0.041	-0.038	19.502	0.064	0.064	0.000	0.000	0.000	0.000
408	A	410	VAL	0	-0.025	-0.020	18.146	-0.047	-0.047	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.020	0.024	15.749	0.026	0.026	0.000	0.000	0.000	0.000
410	A	412	ILE	0	-0.029	-0.024	15.614	-0.033	-0.033	0.000	0.000	0.000	0.000
411	A	413	ALA	0	0.020	0.025	13.274	0.014	0.014	0.000	0.000	0.000	0.000
412	A	414	PHE	0	0.015	-0.009	15.375	0.053	0.053	0.000	0.000	0.000	0.000
413	A	415	GLY	0	0.024	-0.004	17.746	0.004	0.004	0.000	0.000	0.000	0.000
414	A	416	ARG	1	0.872	0.935	18.506	-0.185	-0.185	0.000	0.000	0.000	0.000
415	A	417	TYR	0	-0.006	-0.004	20.646	0.050	0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:HIS)