FMO DATABASE

FMODB ID: K2GZ3

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	-6967343.680893
FMO2-HF: Nuclear repulsion	6811543.928083
FMO2-HF: Total energy	-155799.75281
FMO2-MP2: Total energy	-156251.437567

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.
-12.072	-8.581	8.627	-4.897	-7.223	0

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 : -0.010 / q_NPA : -0.037

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	-0.051	-0.003	2.840	-4.086	0.798	0.652	-2.091	-3.446	0.001
4	A	6	THR	0	0.034	-0.026	5.330	-0.833	-0.834	-0.001	-0.010	0.011	0.000
5	A	7	GLY	0	-0.003	0.013	8.067	-0.225	-0.225	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.870	0.947	1.886	-9.238	-11.050	7.973	-2.663	-3.497	-0.001
7	A	9	ALA	0	-0.039	-0.019	3.421	-0.805	-0.431	0.004	-0.132	-0.247	0.000
8	A	10	PHE	0	0.003	0.007	5.549	-0.322	-0.322	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.042	0.043	8.588	0.133	0.133	0.000	0.000	0.000	0.000
10	A	12	TYR	0	0.023	0.000	11.902	0.098	0.098	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.004	0.008	14.345	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.036	-0.027	17.057	0.018	0.018	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.016	0.017	20.453	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.049	-0.068	23.723	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.046	0.028	26.763	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.022	-0.028	28.226	0.011	0.011	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.037	0.021	30.578	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	20	MET	0	-0.016	-0.001	32.362	0.004	0.004	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.045	-0.018	34.308	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.010	-0.010	34.722	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.075	0.039	37.668	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.015	0.003	38.140	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.017	-0.012	39.822	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.024	-0.006	39.995	0.001	0.001	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.829	-0.925	38.304	0.131	0.131	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.027	0.005	33.580	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.815	-0.909	35.626	0.179	0.179	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.062	-0.051	37.362	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.013	-0.012	35.732	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	TRP	0	-0.009	-0.011	30.849	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.932	0.965	36.222	-0.130	-0.130	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.001	0.002	39.543	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.001	-0.003	33.857	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.030	-0.015	35.118	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-1.003	-0.986	38.456	0.080	0.080	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.949	0.949	40.070	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	39	GLN	0	-0.018	0.013	41.097	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.043	0.013	40.719	0.005	0.005	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.012	-0.016	40.885	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.055	-0.026	39.442	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.887	0.947	43.410	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.023	-0.008	46.815	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.051	-0.013	45.079	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.918	-0.958	48.323	0.029	0.029	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.845	-0.952	48.366	0.039	0.039	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.017	0.027	50.609	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.081	-0.046	46.723	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.057	-0.053	49.952	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-1.028	-1.007	52.571	0.015	0.015	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.888	-0.935	55.850	0.013	0.013	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.102	-0.056	53.561	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.943	-0.962	53.606	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.025	-0.017	47.346	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	56	PRO	0	-0.039	0.020	47.304	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.012	0.032	43.630	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.928	0.944	46.963	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.020	0.009	43.742	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.022	-0.006	42.134	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.006	0.026	40.649	0.001	0.001	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.061	0.016	41.053	0.002	0.002	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.023	-0.011	38.844	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.020	0.006	42.553	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.802	-0.895	41.618	0.099	0.099	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.849	-0.899	45.185	0.056	0.056	0.000	0.000	0.000	0.000
65	A	67	PHE	0	-0.009	-0.012	40.152	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.933	-0.980	45.433	0.056	0.056	0.000	0.000	0.000	0.000
67	A	69	HIS	0	-0.046	-0.022	48.027	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.031	-0.037	43.957	0.007	0.007	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.020	0.008	43.886	0.004	0.004	0.000	0.000	0.000	0.000
70	A	72	THR	0	0.012	0.012	47.378	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.971	0.977	49.404	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.014	-0.032	47.680	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.801	-0.924	44.514	0.079	0.079	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.013	0.028	45.511	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.886	0.941	47.342	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.902	0.955	43.499	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	79	MET	0	-0.015	0.005	41.387	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.059	0.023	42.101	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.051	0.028	39.819	0.006	0.006	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.095	0.040	35.354	0.006	0.006	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.032	-0.009	37.517	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.889	0.962	38.806	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	85	MET	0	0.048	0.051	36.555	0.005	0.005	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.007	-0.013	34.124	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.006	-0.004	35.730	0.010	0.010	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.004	0.006	37.802	0.007	0.007	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.011	0.009	33.787	0.006	0.006	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.042	-0.022	33.259	0.012	0.012	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.841	0.927	34.364	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.891	0.962	36.632	-0.110	-0.110	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.051	-0.008	29.169	0.007	0.007	0.000	0.000	0.000	0.000
92	A	94	TRP	0	-0.065	-0.032	29.359	0.015	0.015	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.917	-0.950	33.648	0.142	0.142	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.053	-0.032	33.529	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.048	-0.018	30.258	0.007	0.007	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.007	-0.004	31.983	0.010	0.010	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.066	-0.055	34.642	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.049	-0.009	30.041	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.937	-0.983	32.265	0.167	0.167	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.040	-0.017	25.879	0.011	0.011	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.760	-0.881	25.712	0.197	0.197	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.020	-0.017	26.200	0.009	0.009	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.053	-0.027	25.553	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.815	0.908	16.984	-0.338	-0.338	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.007	0.022	22.481	0.024	0.024	0.000	0.000	0.000	0.000
106	A	108	MET	0	-0.010	-0.002	21.003	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.007	-0.004	24.580	0.009	0.009	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.048	-0.023	23.202	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	111	ILE	0	0.005	0.001	25.737	0.012	0.012	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.044	0.022	27.315	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.025	-0.015	28.232	0.006	0.006	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.073	-0.026	30.114	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.060	-0.007	31.213	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.008	0.006	34.821	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.022	-0.033	36.084	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.019	0.023	39.543	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.847	-0.912	41.594	0.037	0.037	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.924	-0.968	43.378	0.043	0.043	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.028	-0.031	41.726	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.027	0.023	45.668	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.029	0.005	48.267	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	SER	0	-0.041	-0.039	46.827	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.050	-0.027	48.387	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.895	-0.967	50.198	0.006	0.006	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.840	-0.917	52.589	0.021	0.021	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.073	-0.038	50.412	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.849	0.942	53.873	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.021	0.008	57.311	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.910	0.977	54.206	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.018	-0.006	57.330	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.022	-0.015	54.066	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.936	0.960	54.288	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.006	0.011	56.695	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.051	0.029	51.806	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.041	-0.018	49.111	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.039	0.021	47.882	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.010	-0.004	43.308	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.032	-0.047	43.753	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.034	0.036	41.490	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	GLN	0	0.008	-0.019	36.240	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.875	0.960	39.331	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.054	0.024	40.298	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.065	-0.006	36.506	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.042	0.022	32.942	0.006	0.006	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.049	0.022	31.885	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.042	0.021	33.292	0.007	0.007	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.024	0.003	33.644	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.058	0.029	29.746	0.008	0.008	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.028	-0.023	31.733	0.007	0.007	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.055	-0.028	33.345	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	VAL	0	0.034	0.010	31.432	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.026	-0.012	30.765	0.008	0.008	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.048	-0.011	31.543	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.912	-0.959	34.754	0.117	0.117	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.983	1.018	31.336	-0.159	-0.159	0.000	0.000	0.000	0.000
156	A	158	HIS	0	-0.002	-0.002	32.362	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.025	-0.037	27.765	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.863	0.935	27.644	-0.144	-0.144	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.033	0.027	22.246	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.008	0.006	22.573	0.006	0.006	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.011	-0.017	24.742	0.013	0.013	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.060	-0.023	21.203	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.000	-0.023	26.096	0.011	0.011	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.021	0.041	22.712	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.015	-0.026	25.315	0.007	0.007	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.024	0.004	23.337	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.054	0.050	26.416	0.002	0.002	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.076	-0.011	27.721	0.008	0.008	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.060	0.035	22.690	0.013	0.013	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.009	-0.011	23.675	0.017	0.017	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.060	0.031	24.997	0.015	0.015	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.000	0.007	21.244	0.023	0.023	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.873	-0.962	19.803	0.112	0.112	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.031	-0.003	20.626	0.023	0.023	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.029	-0.003	19.883	0.023	0.023	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.005	0.008	16.470	0.058	0.058	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.877	0.931	16.701	-0.156	-0.156	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.011	0.013	18.156	0.021	0.021	0.000	0.000	0.000	0.000
179	A	181	TRP	0	0.012	-0.007	9.832	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	182	GLN	0	0.005	-0.001	12.941	0.012	0.012	0.000	0.000	0.000	0.000
181	A	183	GLN	0	0.030	0.008	13.581	0.021	0.021	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.002	0.003	14.738	0.012	0.012	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.045	-0.010	10.056	0.034	0.034	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.063	-0.024	10.313	0.078	0.078	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.018	-0.005	11.466	-0.081	-0.081	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.973	-0.992	13.600	0.139	0.139	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.088	-0.051	16.643	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.787	-0.880	17.217	0.485	0.485	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.003	-0.014	19.439	0.021	0.021	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.014	-0.018	21.580	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.006	0.026	23.464	0.010	0.010	0.000	0.000	0.000	0.000
192	A	194	CYS	0	-0.047	-0.026	23.358	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.047	0.010	25.673	0.006	0.006	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.013	-0.011	27.015	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.048	-0.031	29.313	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.707	-0.868	32.968	0.051	0.051	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.071	-0.037	35.037	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.997	1.005	38.677	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.006	0.005	41.083	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.836	-0.927	42.303	0.023	0.023	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.025	0.004	43.837	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.004	-0.016	42.727	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.000	0.028	39.470	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.063	0.012	41.199	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.042	0.017	42.939	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.028	-0.001	42.117	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	209	PHE	0	-0.089	-0.059	34.891	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.047	-0.025	40.842	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	GLN	0	-0.018	-0.009	43.614	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	MET	0	-0.018	0.008	37.714	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.983	0.947	38.865	0.036	0.036	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.047	0.013	34.680	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.078	0.049	37.852	0.003	0.003	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.025	-0.007	40.151	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	SER	0	0.049	0.063	41.007	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.067	-0.029	42.865	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	ASN	0	0.001	-0.015	45.504	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	ASN	0	0.009	-0.041	47.083	0.004	0.004	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.935	-0.968	49.264	0.020	0.020	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.898	-0.950	47.845	0.037	0.037	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.002	0.024	46.174	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.062	-0.051	44.024	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.041	0.029	42.965	0.004	0.004	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.041	-0.005	43.367	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	227	CYS	0	-0.053	0.000	37.174	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	ARG	1	0.971	0.955	37.967	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	229	PRO	0	0.088	0.072	32.618	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	230	PHE	0	0.016	-0.029	28.532	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.809	-0.927	34.136	0.021	0.021	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.870	0.923	37.840	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.978	-0.970	39.164	0.005	0.005	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.705	0.870	34.196	0.003	0.003	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.798	-0.893	39.672	0.008	0.008	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.058	-0.060	38.433	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	237	PHE	0	-0.125	-0.045	35.701	0.004	0.004	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.095	0.050	37.601	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	239	PHE	0	0.018	0.000	36.111	0.004	0.004	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.028	0.009	37.325	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.899	-0.946	37.061	0.059	0.059	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.020	-0.013	35.702	0.004	0.004	0.000	0.000	0.000	0.000
241	A	243	GLY	0	-0.049	-0.028	33.381	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.029	-0.022	29.665	0.003	0.003	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.025	-0.006	28.894	0.002	0.002	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.019	0.003	24.470	0.004	0.004	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.023	-0.007	25.729	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	248	ILE	0	-0.001	0.006	19.895	0.024	0.024	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.721	-0.859	20.682	0.322	0.322	0.000	0.000	0.000	0.000
248	A	250	THR	0	0.044	0.033	16.189	0.026	0.026	0.000	0.000	0.000	0.000
249	A	251	GLU	-1	-0.884	-0.976	17.954	0.684	0.684	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.990	-0.997	18.011	0.553	0.553	0.000	0.000	0.000	0.000
251	A	253	HIS	0	0.033	0.023	20.020	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	254	ALA	0	0.020	0.000	22.015	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.893	0.937	20.839	-0.594	-0.594	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.020	0.014	24.531	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.861	0.938	26.257	-0.315	-0.315	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.051	-0.012	28.145	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.006	0.015	27.193	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	260	ASN	0	-0.007	-0.009	29.035	0.009	0.009	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.040	-0.026	22.746	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.039	-0.006	25.969	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	263	ALA	0	0.029	0.017	22.798	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	264	ARG	1	0.862	0.935	16.640	-0.721	-0.721	0.000	0.000	0.000	0.000
263	A	265	ILE	0	-0.001	0.017	16.462	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	266	MET	0	-0.049	-0.023	13.034	0.033	0.033	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.064	0.053	11.730	0.312	0.312	0.000	0.000	0.000	0.000
266	A	268	ALA	0	0.014	0.000	11.812	-0.157	-0.157	0.000	0.000	0.000	0.000
267	A	269	SER	0	-0.073	-0.017	11.532	0.039	0.039	0.000	0.000	0.000	0.000
268	A	270	ILE	0	0.050	0.024	13.180	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.102	-0.041	14.911	-0.083	-0.083	0.000	0.000	0.000	0.000
270	A	272	SER	0	0.005	-0.005	17.026	0.023	0.023	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.791	-0.912	20.161	-0.144	-0.144	0.000	0.000	0.000	0.000
272	A	274	GLY	0	-0.090	-0.034	22.782	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	275	PHE	0	0.026	0.010	24.719	0.000	0.000	0.000	0.000	0.000	0.000
274	A	276	HIS	0	0.022	0.029	27.170	0.005	0.005	0.000	0.000	0.000	0.000
275	A	277	MET	0	-0.016	-0.010	29.016	0.000	0.000	0.000	0.000	0.000	0.000
276	A	278	VAL	0	-0.038	-0.028	31.046	0.009	0.009	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.038	-0.025	31.085	0.009	0.009	0.000	0.000	0.000	0.000
278	A	280	PRO	0	0.044	0.028	26.579	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	281	ASP	-1	-0.849	-0.935	24.656	-0.161	-0.161	0.000	0.000	0.000	0.000
280	A	282	PRO	0	-0.013	-0.004	26.299	0.008	0.008	0.000	0.000	0.000	0.000
281	A	283	ASN	0	0.012	-0.016	24.236	0.020	0.020	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.049	0.048	22.987	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.923	-0.965	18.781	-0.332	-0.332	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.918	0.944	13.759	0.399	0.399	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.037	0.021	17.298	0.011	0.011	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.072	0.033	17.984	0.038	0.038	0.000	0.000	0.000	0.000
287	A	289	HIS	0	-0.025	-0.014	11.287	-0.135	-0.135	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.048	-0.026	12.771	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	291	ILE	0	0.066	0.027	13.599	0.109	0.109	0.000	0.000	0.000	0.000
290	A	292	THR	0	0.041	0.017	9.932	0.141	0.141	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.929	0.962	4.408	0.135	0.181	-0.001	-0.001	-0.044	0.000
292	A	294	ALA	0	-0.002	0.023	8.976	0.331	0.331	0.000	0.000	0.000	0.000
293	A	295	ILE	0	0.046	0.017	11.182	0.231	0.231	0.000	0.000	0.000	0.000
294	A	296	GLN	0	-0.028	-0.012	5.039	0.103	0.103	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.085	-0.044	6.374	0.949	0.949	0.000	0.000	0.000	0.000
296	A	298	ALA	0	0.077	0.039	7.440	0.370	0.370	0.000	0.000	0.000	0.000
297	A	299	GLY	0	-0.107	-0.053	8.329	0.088	0.088	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.047	-0.013	9.132	-0.217	-0.217	0.000	0.000	0.000	0.000
299	A	301	ALA	0	0.019	0.003	10.797	-0.039	-0.039	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.009	-0.008	12.840	0.019	0.019	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.009	0.000	15.748	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	304	ASP	-1	-0.878	-0.923	16.095	0.563	0.563	0.000	0.000	0.000	0.000
303	A	305	ILE	0	-0.049	-0.016	15.758	0.031	0.031	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.879	-0.933	19.179	0.246	0.246	0.000	0.000	0.000	0.000
305	A	307	HIS	0	-0.050	-0.038	22.349	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	308	VAL	0	0.019	-0.016	20.994	0.026	0.026	0.000	0.000	0.000	0.000
307	A	309	ASN	0	-0.001	0.004	23.279	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	310	ALA	0	-0.034	-0.009	24.921	0.001	0.001	0.000	0.000	0.000	0.000
309	A	311	HIS	0	0.041	0.026	25.040	0.018	0.018	0.000	0.000	0.000	0.000
310	A	312	ALA	0	0.006	0.010	26.891	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	313	THR	0	-0.084	-0.062	29.923	0.005	0.005	0.000	0.000	0.000	0.000
312	A	314	GLY	0	0.085	0.039	32.890	0.003	0.003	0.000	0.000	0.000	0.000
313	A	315	THR	0	-0.055	-0.005	32.971	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	316	GLN	0	0.107	0.049	33.985	0.001	0.001	0.000	0.000	0.000	0.000
315	A	317	VAL	0	-0.020	-0.021	32.533	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.023	0.000	30.022	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.742	-0.890	28.911	0.021	0.021	0.000	0.000	0.000	0.000
318	A	320	LEU	0	-0.020	-0.004	29.390	0.000	0.000	0.000	0.000	0.000	0.000
319	A	321	ALA	0	-0.015	-0.008	26.621	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.785	-0.899	24.342	0.049	0.049	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.042	0.009	24.287	0.003	0.003	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.854	0.933	25.186	0.087	0.087	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.012	-0.012	20.754	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	326	ILE	0	-0.044	-0.017	19.983	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	327	ASN	0	0.050	0.008	20.519	0.021	0.021	0.000	0.000	0.000	0.000
326	A	328	ASN	0	-0.057	-0.008	19.161	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	329	ALA	0	-0.069	-0.017	15.646	-0.038	-0.038	0.000	0.000	0.000	0.000
328	A	330	LEU	0	-0.062	-0.029	16.355	0.008	0.008	0.000	0.000	0.000	0.000
329	A	331	GLY	0	0.007	0.010	18.705	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	332	GLY	0	-0.028	-0.015	20.879	0.007	0.007	0.000	0.000	0.000	0.000
331	A	333	ASN	0	-0.045	-0.027	19.360	0.029	0.029	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.931	0.957	22.706	-0.058	-0.058	0.000	0.000	0.000	0.000
333	A	335	PRO	0	0.002	0.027	22.175	0.006	0.006	0.000	0.000	0.000	0.000
334	A	336	ALA	0	0.027	0.015	24.802	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.006	-0.013	25.685	0.017	0.017	0.000	0.000	0.000	0.000
336	A	338	TYR	0	0.019	0.001	27.739	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	339	ALA	0	0.009	0.028	28.686	0.010	0.010	0.000	0.000	0.000	0.000
338	A	340	PRO	0	0.017	-0.001	29.120	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	341	LYS	1	0.830	0.930	28.323	-0.083	-0.083	0.000	0.000	0.000	0.000
340	A	342	SER	0	0.007	-0.006	33.661	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	343	ALA	0	-0.021	0.003	35.879	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	344	LEU	0	-0.037	-0.022	33.910	0.001	0.001	0.000	0.000	0.000	0.000
343	A	345	GLY	0	0.063	0.032	35.851	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	346	HIS	0	-0.050	-0.062	30.868	0.009	0.009	0.000	0.000	0.000	0.000
345	A	347	SER	0	0.035	0.008	32.367	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	348	VAL	0	-0.012	-0.019	31.178	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	349	GLY	0	0.021	0.003	29.897	0.008	0.008	0.000	0.000	0.000	0.000
348	A	350	ALA	0	-0.017	-0.005	29.088	0.013	0.013	0.000	0.000	0.000	0.000
349	A	351	VAL	0	-0.012	0.012	28.496	0.013	0.013	0.000	0.000	0.000	0.000
350	A	352	GLY	0	0.090	0.038	25.600	0.008	0.008	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.053	-0.015	25.323	0.024	0.024	0.000	0.000	0.000	0.000
352	A	354	VAL	0	0.049	0.006	26.917	0.017	0.017	0.000	0.000	0.000	0.000
353	A	355	GLU	-1	-0.830	-0.928	26.165	0.128	0.128	0.000	0.000	0.000	0.000
354	A	356	SER	0	-0.039	-0.013	23.259	0.026	0.026	0.000	0.000	0.000	0.000
355	A	357	ILE	0	-0.045	-0.024	24.778	0.028	0.028	0.000	0.000	0.000	0.000
356	A	358	LEU	0	0.001	0.004	27.624	0.004	0.004	0.000	0.000	0.000	0.000
357	A	359	THR	0	0.014	-0.001	21.938	0.002	0.002	0.000	0.000	0.000	0.000
358	A	360	VAL	0	-0.032	-0.014	23.945	0.023	0.023	0.000	0.000	0.000	0.000
359	A	361	LEU	0	0.008	0.014	25.788	0.010	0.010	0.000	0.000	0.000	0.000
360	A	362	ALA	0	0.068	0.049	26.786	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	363	LEU	0	-0.098	-0.039	22.166	0.002	0.002	0.000	0.000	0.000	0.000
362	A	364	ARG	1	0.757	0.865	26.390	-0.213	-0.213	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.810	-0.902	28.785	0.200	0.200	0.000	0.000	0.000	0.000
364	A	366	GLN	0	-0.108	-0.058	26.482	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	367	VAL	0	0.039	0.013	30.193	-0.016	-0.016	0.000	0.000	0.000	0.000
366	A	368	ILE	0	-0.011	0.003	27.834	0.008	0.008	0.000	0.000	0.000	0.000
367	A	369	PRO	0	0.021	0.020	31.830	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	370	PRO	0	-0.011	-0.004	33.599	0.003	0.003	0.000	0.000	0.000	0.000
369	A	371	THR	0	0.005	-0.012	33.318	0.004	0.004	0.000	0.000	0.000	0.000
370	A	372	LEU	0	-0.034	0.011	35.436	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	373	ASN	0	-0.050	-0.015	38.855	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	374	LEU	0	-0.016	-0.014	35.090	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	375	VAL	0	-0.038	-0.007	39.493	0.002	0.002	0.000	0.000	0.000	0.000
374	A	376	ASN	0	-0.079	-0.046	40.517	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	LEU	0	0.017	0.022	32.758	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	378	ASP	-1	-0.784	-0.927	34.521	-0.018	-0.018	0.000	0.000	0.000	0.000
377	A	379	PRO	0	-0.034	-0.024	35.037	0.000	0.000	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.996	-0.984	33.548	-0.045	-0.045	0.000	0.000	0.000	0.000
379	A	381	ILE	0	-0.092	-0.041	29.957	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	382	ASP	-1	-0.931	-0.947	28.533	0.005	0.005	0.000	0.000	0.000	0.000
381	A	383	LEU	0	0.029	-0.008	25.422	0.004	0.004	0.000	0.000	0.000	0.000
382	A	384	ASP	-1	-0.905	-0.934	28.404	0.091	0.091	0.000	0.000	0.000	0.000
383	A	385	VAL	0	-0.011	0.002	29.705	0.014	0.014	0.000	0.000	0.000	0.000
384	A	386	VAL	0	-0.033	-0.016	30.897	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	387	ALA	0	0.028	0.001	33.347	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	388	GLY	0	-0.071	-0.020	36.831	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	389	GLU	-1	-0.895	-0.959	38.644	0.083	0.083	0.000	0.000	0.000	0.000
388	A	390	PRO	0	0.026	0.012	35.658	0.004	0.004	0.000	0.000	0.000	0.000
389	A	391	ARG	1	0.884	0.953	31.448	-0.114	-0.114	0.000	0.000	0.000	0.000
390	A	392	PRO	0	-0.023	0.032	32.330	0.014	0.014	0.000	0.000	0.000	0.000
391	A	393	GLY	0	0.013	-0.001	31.246	-0.011	-0.011	0.000	0.000	0.000	0.000
392	A	394	ASN	0	-0.093	-0.044	26.332	0.031	0.031	0.000	0.000	0.000	0.000
393	A	395	TYR	0	-0.001	-0.041	25.076	0.000	0.000	0.000	0.000	0.000	0.000
394	A	396	ARG	1	0.845	0.915	18.231	-0.487	-0.487	0.000	0.000	0.000	0.000
395	A	397	TYR	0	0.000	-0.016	17.050	0.073	0.073	0.000	0.000	0.000	0.000
396	A	398	ALA	0	0.049	0.023	19.270	-0.056	-0.056	0.000	0.000	0.000	0.000
397	A	399	ILE	0	-0.020	-0.008	15.086	0.072	0.072	0.000	0.000	0.000	0.000
398	A	400	ASN	0	-0.011	0.010	19.321	-0.059	-0.059	0.000	0.000	0.000	0.000
399	A	401	ASN	0	0.023	0.007	20.002	0.037	0.037	0.000	0.000	0.000	0.000
400	A	402	SER	0	0.030	0.000	21.465	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	403	PHE	0	-0.039	-0.014	19.483	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	404	GLY	0	-0.021	-0.014	24.060	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	405	PHE	0	0.052	-0.009	26.616	-0.014	-0.014	0.000	0.000	0.000	0.000
404	A	406	GLY	0	0.017	0.011	28.419	0.004	0.004	0.000	0.000	0.000	0.000
405	A	407	GLY	0	0.007	0.025	24.919	-0.015	-0.015	0.000	0.000	0.000	0.000
406	A	408	HIS	0	-0.033	-0.008	22.316	-0.020	-0.020	0.000	0.000	0.000	0.000
407	A	409	ASN	0	-0.012	-0.031	18.757	0.033	0.033	0.000	0.000	0.000	0.000
408	A	410	VAL	0	0.006	-0.003	17.743	0.002	0.002	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.013	0.022	15.545	-0.011	-0.011	0.000	0.000	0.000	0.000
410	A	412	ILE	0	-0.035	-0.020	15.391	0.068	0.068	0.000	0.000	0.000	0.000
411	A	413	ALA	0	0.016	0.016	14.244	-0.045	-0.045	0.000	0.000	0.000	0.000
412	A	414	PHE	0	-0.005	-0.021	16.191	0.076	0.076	0.000	0.000	0.000	0.000
413	A	415	GLY	0	0.027	0.002	18.176	-0.027	-0.027	0.000	0.000	0.000	0.000
414	A	416	ARG	1	0.973	1.001	18.974	-0.397	-0.397	0.000	0.000	0.000	0.000
415	A	417	TYR	0	-0.022	-0.013	20.826	0.061	0.061	0.000	0.000	0.000	0.000

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