FMO DATABASE

FMODB ID: 4LJKN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6972395.612112
FMO2-HF: Nuclear repulsion	6816592.445587
FMO2-HF: Total energy	-155803.166525
FMO2-MP2: Total energy	-156254.610238

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.
-19.463	-14.323	8.669	-4.972	-8.835	0.025

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 : 0.008 / q_NPA : -0.009

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	-0.058	-0.020	2.665	-4.243	0.705	1.270	-2.456	-3.761	0.007
4	A	6	THR	0	0.048	-0.004	5.035	-1.124	-1.113	-0.001	-0.017	0.007	0.000
5	A	7	GLY	0	-0.008	0.008	8.156	-0.249	-0.249	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.876	0.950	2.151	-15.107	-15.530	7.397	-2.352	-4.622	0.018
7	A	9	ALA	0	-0.053	-0.024	3.379	-1.309	-0.907	0.005	-0.138	-0.268	0.000
8	A	10	PHE	0	0.000	0.010	5.364	-0.070	0.086	-0.001	-0.010	-0.145	0.000
9	A	11	PRO	0	0.052	0.053	8.654	0.127	0.127	0.000	0.000	0.000	0.000
10	A	12	TYR	0	0.024	-0.002	11.903	0.127	0.127	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.018	-0.004	14.445	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.031	-0.027	17.118	0.028	0.028	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.008	0.015	20.372	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.022	-0.054	23.489	0.001	0.001	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.052	0.029	26.672	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.024	-0.021	27.890	0.004	0.004	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.034	0.024	30.240	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	20	MET	0	-0.026	-0.006	31.889	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.042	-0.033	33.836	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.006	-0.007	34.173	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.081	0.048	37.251	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.005	0.002	37.705	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.017	-0.004	39.228	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.025	-0.011	39.516	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.800	-0.894	37.795	0.057	0.057	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.013	-0.007	32.975	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.786	-0.876	34.951	0.089	0.089	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.075	-0.077	36.724	0.000	0.000	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.017	0.004	34.879	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	32	TRP	0	-0.024	-0.021	30.210	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.899	0.946	35.579	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.006	0.001	38.869	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.006	-0.001	33.396	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.035	-0.019	34.283	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.955	-0.947	37.797	0.034	0.034	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.826	0.872	39.510	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	39	GLN	0	-0.048	-0.015	40.518	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.036	0.007	40.204	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.020	-0.019	40.463	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.055	-0.024	39.006	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.850	0.921	43.059	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.035	-0.003	46.528	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.046	-0.015	45.126	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.906	-0.947	48.096	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.863	-0.968	47.745	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.019	0.024	50.390	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.076	-0.038	46.590	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.062	-0.049	49.870	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-1.031	-1.008	52.460	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.881	-0.947	55.723	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.101	-0.044	53.368	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.941	-0.963	53.598	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.020	-0.027	46.921	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	56	PRO	0	-0.005	0.017	47.371	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.005	0.021	43.495	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.959	0.959	46.864	0.010	0.010	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.016	0.009	43.458	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.020	-0.001	41.895	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.012	0.019	40.326	0.002	0.002	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.050	0.018	40.776	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.014	-0.016	38.593	0.003	0.003	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.026	-0.004	42.203	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.736	-0.814	41.118	0.036	0.036	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.865	-0.915	44.841	0.010	0.010	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.001	-0.007	39.953	0.002	0.002	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.850	-0.941	45.116	0.012	0.012	0.000	0.000	0.000	0.000
67	A	69	HIS	0	-0.050	-0.020	47.855	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.014	-0.020	43.437	0.004	0.004	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.036	-0.005	44.109	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.027	-0.048	47.460	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.959	0.959	49.583	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.014	-0.028	48.200	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.723	-0.832	44.161	0.024	0.024	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.004	0.033	45.663	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.915	0.957	47.239	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.902	0.968	43.272	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	79	MET	0	0.002	0.010	41.261	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.046	0.020	41.992	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.036	0.023	39.131	0.003	0.003	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.074	0.033	35.565	0.004	0.004	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.019	-0.008	37.325	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.813	0.915	38.647	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	85	MET	0	0.023	0.042	36.562	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.003	-0.012	33.848	0.004	0.004	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.006	-0.015	35.507	0.006	0.006	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.002	0.006	37.830	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.017	0.013	33.689	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.044	-0.026	33.380	0.007	0.007	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.790	0.877	34.382	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.837	0.899	36.517	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.040	-0.007	29.214	0.005	0.005	0.000	0.000	0.000	0.000
92	A	94	TRP	0	-0.046	-0.040	29.152	0.008	0.008	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.927	-0.953	33.860	0.062	0.062	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.048	-0.031	33.451	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.056	-0.020	30.410	0.006	0.006	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.004	-0.001	32.064	0.006	0.006	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.067	-0.039	34.712	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.041	-0.008	30.222	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.942	-0.983	32.439	0.064	0.064	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.041	-0.020	26.254	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.729	-0.852	25.758	0.063	0.063	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.006	-0.013	26.456	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.086	-0.052	25.904	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.786	0.865	16.922	-0.094	-0.094	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.016	0.017	22.723	0.012	0.012	0.000	0.000	0.000	0.000
106	A	108	MET	0	-0.020	-0.004	21.084	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.001	-0.009	24.765	0.008	0.008	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.052	-0.027	22.989	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	111	ILE	0	0.013	0.000	25.771	0.008	0.008	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.042	0.027	27.256	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.046	-0.040	28.162	0.006	0.006	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.031	0.003	30.143	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.071	-0.021	31.234	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.009	0.005	34.877	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.053	-0.043	36.123	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.029	0.033	39.576	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.797	-0.876	41.668	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.846	-0.935	43.222	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.005	-0.009	41.690	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.028	0.023	45.779	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.030	0.001	48.324	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	SER	0	-0.028	-0.038	46.952	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.050	-0.022	48.612	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.815	-0.913	50.358	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.790	-0.872	52.772	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.059	-0.036	50.250	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.765	0.884	54.252	0.017	0.017	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.010	0.004	57.493	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.828	0.924	53.959	0.004	0.004	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.017	-0.009	57.399	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.020	-0.013	54.463	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.937	0.958	54.309	0.008	0.008	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.011	0.008	56.725	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.066	0.033	51.776	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.037	-0.010	48.684	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.053	0.026	47.814	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.014	-0.009	43.395	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.019	-0.035	43.824	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.019	0.026	41.162	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	GLN	0	0.002	-0.023	36.358	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.803	0.921	39.364	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.044	0.014	40.307	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.021	0.007	36.500	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.046	0.023	33.044	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.038	0.017	31.980	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.041	0.020	33.331	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.018	0.001	33.534	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.066	0.039	29.776	0.005	0.005	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.017	-0.018	31.780	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.051	-0.026	33.452	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	VAL	0	0.025	0.006	31.492	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.024	-0.011	30.934	0.005	0.005	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.042	-0.008	31.702	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.855	-0.901	34.916	0.042	0.042	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.951	0.981	31.598	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	158	HIS	0	-0.022	-0.004	32.566	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.023	-0.035	27.996	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.839	0.917	27.815	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.029	0.023	22.373	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.004	0.011	22.708	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.018	-0.024	24.854	0.008	0.008	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.062	-0.020	21.001	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.010	-0.022	26.129	0.009	0.009	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.010	0.049	23.021	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.035	-0.035	25.408	0.008	0.008	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.021	-0.022	23.485	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.045	0.049	26.535	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.070	-0.001	27.654	0.007	0.007	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.039	0.023	22.670	0.008	0.008	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.023	-0.020	23.602	0.004	0.004	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.050	0.024	24.897	0.007	0.007	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.007	0.007	21.040	0.014	0.014	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.844	-0.922	19.895	-0.035	-0.035	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.020	0.002	20.529	0.009	0.009	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.023	0.001	19.537	0.013	0.013	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.006	0.009	16.355	0.033	0.033	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.847	0.902	16.512	0.013	0.013	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.015	0.010	18.190	0.009	0.009	0.000	0.000	0.000	0.000
179	A	181	TRP	0	0.014	-0.003	9.597	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	182	GLN	0	0.026	0.013	13.101	0.017	0.017	0.000	0.000	0.000	0.000
181	A	183	GLN	0	-0.001	-0.002	13.725	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	184	ILE	0	0.000	0.003	14.913	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.014	0.005	9.944	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.076	-0.035	10.537	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.002	0.002	11.624	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.936	-0.963	13.808	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.067	-0.036	16.821	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.767	-0.850	17.472	0.151	0.151	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.004	-0.014	19.722	0.020	0.020	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.014	-0.011	21.759	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.005	0.019	23.694	0.009	0.009	0.000	0.000	0.000	0.000
192	A	194	CYS	0	-0.052	-0.027	23.124	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.058	0.015	25.472	0.007	0.007	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.020	-0.004	26.701	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.063	-0.040	29.082	0.005	0.005	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.685	-0.846	32.767	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.018	-0.019	34.891	0.003	0.003	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.877	0.942	38.563	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.025	0.011	40.980	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.867	-0.939	42.246	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.021	-0.002	43.805	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.009	-0.014	42.867	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.009	0.028	39.439	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.057	0.020	41.258	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.053	0.015	42.949	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.038	-0.008	42.274	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	PHE	0	-0.088	-0.061	35.038	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.053	-0.021	40.922	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	GLN	0	-0.012	-0.007	43.649	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	212	MET	0	-0.024	0.009	37.952	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.979	0.948	39.114	0.059	0.059	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.030	-0.001	34.971	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.072	0.054	37.869	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	MET	0	0.009	0.009	40.107	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	SER	0	0.044	0.064	40.756	0.002	0.002	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.095	-0.041	42.726	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	ASN	0	0.019	-0.005	45.226	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	ASN	0	0.002	-0.023	46.854	0.002	0.002	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.931	-0.968	49.056	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.887	-0.938	47.276	0.003	0.003	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.013	0.023	45.898	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.067	-0.049	43.674	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.045	0.027	42.577	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.059	-0.013	43.118	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	227	CYS	0	-0.045	0.002	36.949	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	228	ARG	1	0.899	0.922	37.748	0.014	0.014	0.000	0.000	0.000	0.000
227	A	229	PRO	0	0.087	0.084	32.236	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	230	PHE	0	0.007	-0.032	27.979	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.764	-0.880	33.857	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.765	0.831	37.554	0.019	0.019	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.878	-0.912	38.951	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.691	0.856	34.372	0.042	0.042	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.814	-0.898	39.488	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.052	-0.061	38.347	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	237	PHE	0	-0.126	-0.046	35.547	0.002	0.002	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.078	0.037	37.402	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	239	PHE	0	0.035	0.013	36.409	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.029	0.006	37.111	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.848	-0.913	36.836	0.006	0.006	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.014	-0.014	35.383	0.003	0.003	0.000	0.000	0.000	0.000
241	A	243	GLY	0	-0.055	-0.027	33.082	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.033	-0.022	29.362	0.004	0.004	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.016	-0.004	28.516	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.023	0.005	23.814	0.005	0.005	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.021	-0.006	26.208	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	248	ILE	0	0.009	0.014	19.717	0.017	0.017	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.675	-0.811	20.910	0.136	0.136	0.000	0.000	0.000	0.000
248	A	250	THR	0	0.031	0.030	16.346	0.029	0.029	0.000	0.000	0.000	0.000
249	A	251	GLU	-1	-0.792	-0.902	17.813	0.397	0.397	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.971	-0.987	17.421	0.228	0.228	0.000	0.000	0.000	0.000
251	A	253	HIS	0	0.006	0.005	19.808	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	254	ALA	0	0.020	0.004	22.012	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.857	0.912	20.362	-0.333	-0.333	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.030	0.009	24.358	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.800	0.876	26.087	-0.151	-0.151	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.054	-0.015	27.912	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.011	0.020	27.090	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	260	ASN	0	-0.017	-0.017	29.085	0.004	0.004	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.045	-0.023	23.025	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.030	-0.002	25.781	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	263	ALA	0	0.027	0.015	22.150	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	ARG	1	0.798	0.890	16.673	-0.451	-0.451	0.000	0.000	0.000	0.000
263	A	265	ILE	0	-0.009	0.008	16.106	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	266	MET	0	-0.050	-0.024	12.501	0.010	0.010	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.056	0.041	11.206	0.240	0.240	0.000	0.000	0.000	0.000
266	A	268	ALA	0	0.012	0.004	11.440	-0.096	-0.096	0.000	0.000	0.000	0.000
267	A	269	SER	0	-0.055	-0.010	11.477	-0.035	-0.035	0.000	0.000	0.000	0.000
268	A	270	ILE	0	0.032	0.013	13.138	0.022	0.022	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.111	-0.055	15.026	-0.076	-0.076	0.000	0.000	0.000	0.000
270	A	272	SER	0	0.057	0.026	17.299	0.031	0.031	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.799	-0.905	20.552	-0.206	-0.206	0.000	0.000	0.000	0.000
272	A	274	GLY	0	-0.080	-0.031	23.143	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	275	PHE	0	0.013	0.009	25.196	0.005	0.005	0.000	0.000	0.000	0.000
274	A	276	HIS	0	0.013	0.008	27.595	0.007	0.007	0.000	0.000	0.000	0.000
275	A	277	MET	0	-0.005	0.000	29.347	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	278	VAL	0	-0.031	-0.026	31.390	0.007	0.007	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.036	-0.018	31.300	0.005	0.005	0.000	0.000	0.000	0.000
278	A	280	PRO	0	0.052	0.035	26.622	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	281	ASP	-1	-0.842	-0.937	24.869	-0.182	-0.182	0.000	0.000	0.000	0.000
280	A	282	PRO	0	-0.005	-0.002	26.466	0.002	0.002	0.000	0.000	0.000	0.000
281	A	283	ASN	0	0.017	0.001	24.448	0.021	0.021	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.044	0.047	23.110	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.883	-0.943	19.042	-0.402	-0.402	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.852	0.904	14.552	0.453	0.453	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.028	0.020	17.470	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.072	0.032	17.958	0.019	0.019	0.000	0.000	0.000	0.000
287	A	289	HIS	0	-0.025	-0.013	12.343	-0.146	-0.146	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.035	-0.018	12.815	-0.065	-0.065	0.000	0.000	0.000	0.000
289	A	291	ILE	0	0.060	0.028	13.439	0.060	0.060	0.000	0.000	0.000	0.000
290	A	292	THR	0	0.033	0.007	10.008	0.096	0.096	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.897	0.945	4.782	1.059	1.105	-0.001	0.001	-0.046	0.000
292	A	294	ALA	0	0.002	0.022	8.639	0.193	0.193	0.000	0.000	0.000	0.000
293	A	295	ILE	0	0.046	0.020	10.303	0.195	0.195	0.000	0.000	0.000	0.000
294	A	296	GLN	0	0.013	0.012	5.227	-0.081	-0.081	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.083	-0.039	5.760	0.832	0.832	0.000	0.000	0.000	0.000
296	A	298	ALA	0	0.069	0.031	6.830	0.461	0.461	0.000	0.000	0.000	0.000
297	A	299	GLY	0	-0.097	-0.051	7.389	0.172	0.172	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.053	-0.013	8.283	-0.143	-0.143	0.000	0.000	0.000	0.000
299	A	301	ALA	0	0.002	-0.008	10.033	-0.078	-0.078	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.012	-0.007	12.293	0.017	0.017	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.013	0.009	15.178	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	304	ASP	-1	-0.853	-0.903	14.654	0.439	0.439	0.000	0.000	0.000	0.000
303	A	305	ILE	0	-0.050	-0.021	14.830	0.021	0.021	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.791	-0.889	18.464	0.166	0.166	0.000	0.000	0.000	0.000
305	A	307	HIS	0	-0.040	-0.038	21.644	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	308	VAL	0	0.021	-0.011	20.348	0.012	0.012	0.000	0.000	0.000	0.000
307	A	309	ASN	0	-0.017	0.006	22.742	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	310	ALA	0	-0.004	-0.007	24.555	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	311	HIS	0	-0.025	-0.017	24.878	0.017	0.017	0.000	0.000	0.000	0.000
310	A	312	ALA	0	0.002	0.009	26.630	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	313	THR	0	-0.065	-0.052	29.686	0.006	0.006	0.000	0.000	0.000	0.000
312	A	314	GLY	0	0.060	0.023	32.698	0.005	0.005	0.000	0.000	0.000	0.000
313	A	315	THR	0	-0.060	-0.003	32.916	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	316	GLN	0	0.095	0.038	33.907	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	317	VAL	0	-0.020	-0.036	32.690	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.018	0.004	30.027	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.747	-0.895	28.850	-0.040	-0.040	0.000	0.000	0.000	0.000
318	A	320	LEU	0	-0.029	-0.005	29.244	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	321	ALA	0	0.000	0.000	26.747	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.741	-0.872	23.957	-0.044	-0.044	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.030	0.005	24.130	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.845	0.924	25.061	0.111	0.111	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.003	0.000	20.760	-0.020	-0.020	0.000	0.000	0.000	0.000
324	A	326	ILE	0	-0.044	-0.023	19.847	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	327	ASN	0	0.020	-0.015	20.241	0.004	0.004	0.000	0.000	0.000	0.000
326	A	328	ASN	0	-0.051	-0.005	19.050	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	329	ALA	0	-0.069	-0.019	15.518	-0.039	-0.039	0.000	0.000	0.000	0.000
328	A	330	LEU	0	-0.057	-0.030	16.073	0.001	0.001	0.000	0.000	0.000	0.000
329	A	331	GLY	0	0.019	0.015	18.340	0.001	0.001	0.000	0.000	0.000	0.000
330	A	332	GLY	0	-0.029	-0.016	20.601	0.011	0.011	0.000	0.000	0.000	0.000
331	A	333	ASN	0	-0.066	-0.037	18.753	0.035	0.035	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.928	0.944	22.194	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	335	PRO	0	-0.004	0.029	21.591	0.009	0.009	0.000	0.000	0.000	0.000
334	A	336	ALA	0	0.017	0.006	24.203	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.006	-0.014	25.171	0.009	0.009	0.000	0.000	0.000	0.000
336	A	338	TYR	0	0.029	0.008	27.239	0.001	0.001	0.000	0.000	0.000	0.000
337	A	339	ALA	0	0.012	0.032	28.207	0.003	0.003	0.000	0.000	0.000	0.000
338	A	340	PRO	0	0.037	0.005	28.747	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	341	LYS	1	0.780	0.887	28.104	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	342	SER	0	0.002	-0.008	33.318	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	ALA	0	-0.009	0.002	35.469	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	LEU	0	-0.039	-0.019	33.533	0.002	0.002	0.000	0.000	0.000	0.000
343	A	345	GLY	0	0.055	0.027	35.492	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	346	HIS	0	-0.059	-0.054	30.237	0.006	0.006	0.000	0.000	0.000	0.000
345	A	347	SER	0	0.027	0.007	32.348	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	348	VAL	0	-0.011	-0.018	31.054	0.000	0.000	0.000	0.000	0.000	0.000
347	A	349	GLY	0	0.035	0.011	29.758	0.002	0.002	0.000	0.000	0.000	0.000
348	A	350	ALA	0	-0.020	-0.006	28.939	0.005	0.005	0.000	0.000	0.000	0.000
349	A	351	VAL	0	-0.014	0.009	28.306	0.008	0.008	0.000	0.000	0.000	0.000
350	A	352	GLY	0	0.083	0.046	25.356	0.005	0.005	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.051	-0.008	24.969	0.014	0.014	0.000	0.000	0.000	0.000
352	A	354	VAL	0	0.036	0.005	26.562	0.012	0.012	0.000	0.000	0.000	0.000
353	A	355	GLU	-1	-0.758	-0.861	26.054	0.023	0.023	0.000	0.000	0.000	0.000
354	A	356	SER	0	-0.039	-0.028	22.979	0.014	0.014	0.000	0.000	0.000	0.000
355	A	357	ILE	0	-0.040	-0.025	24.282	0.020	0.020	0.000	0.000	0.000	0.000
356	A	358	LEU	0	0.008	0.007	27.056	0.005	0.005	0.000	0.000	0.000	0.000
357	A	359	THR	0	0.006	-0.003	21.355	0.002	0.002	0.000	0.000	0.000	0.000
358	A	360	VAL	0	-0.021	-0.009	23.251	0.018	0.018	0.000	0.000	0.000	0.000
359	A	361	LEU	0	0.017	0.017	25.079	0.010	0.010	0.000	0.000	0.000	0.000
360	A	362	ALA	0	0.064	0.047	26.071	0.000	0.000	0.000	0.000	0.000	0.000
361	A	363	LEU	0	-0.100	-0.039	21.555	0.005	0.005	0.000	0.000	0.000	0.000
362	A	364	ARG	1	0.692	0.789	25.574	-0.103	-0.103	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.773	-0.850	28.149	0.106	0.106	0.000	0.000	0.000	0.000
364	A	366	GLN	0	-0.073	-0.018	25.448	0.002	0.002	0.000	0.000	0.000	0.000
365	A	367	VAL	0	0.021	0.003	29.358	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	368	ILE	0	-0.014	0.005	27.200	0.003	0.003	0.000	0.000	0.000	0.000
367	A	369	PRO	0	0.028	0.033	31.137	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	370	PRO	0	-0.018	-0.001	32.993	0.000	0.000	0.000	0.000	0.000	0.000
369	A	371	THR	0	-0.013	-0.026	32.890	0.000	0.000	0.000	0.000	0.000	0.000
370	A	372	LEU	0	-0.023	0.006	34.951	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	373	ASN	0	-0.036	-0.013	38.417	0.001	0.001	0.000	0.000	0.000	0.000
372	A	374	LEU	0	-0.030	-0.023	35.032	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	375	VAL	0	-0.037	-0.019	39.082	0.003	0.003	0.000	0.000	0.000	0.000
374	A	376	ASN	0	-0.079	-0.031	40.171	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	377	LEU	0	0.023	0.023	32.386	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	378	ASP	-1	-0.748	-0.875	34.363	-0.047	-0.047	0.000	0.000	0.000	0.000
377	A	379	PRO	0	-0.015	-0.013	34.798	0.000	0.000	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.977	-0.985	33.104	-0.072	-0.072	0.000	0.000	0.000	0.000
379	A	381	ILE	0	-0.091	-0.046	29.518	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	382	ASP	-1	-0.901	-0.924	28.533	-0.033	-0.033	0.000	0.000	0.000	0.000
381	A	383	LEU	0	0.036	0.007	25.499	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	384	ASP	-1	-0.846	-0.878	27.939	0.036	0.036	0.000	0.000	0.000	0.000
383	A	385	VAL	0	-0.009	0.004	29.179	0.008	0.008	0.000	0.000	0.000	0.000
384	A	386	VAL	0	-0.024	-0.011	30.176	0.000	0.000	0.000	0.000	0.000	0.000
385	A	387	ALA	0	0.028	0.002	32.783	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	388	GLY	0	-0.040	-0.006	36.297	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	389	GLU	-1	-0.817	-0.894	37.966	0.033	0.033	0.000	0.000	0.000	0.000
388	A	390	PRO	0	0.034	0.009	34.983	0.002	0.002	0.000	0.000	0.000	0.000
389	A	391	ARG	1	0.790	0.866	30.220	-0.049	-0.049	0.000	0.000	0.000	0.000
390	A	392	PRO	0	-0.002	0.016	31.574	0.008	0.008	0.000	0.000	0.000	0.000
391	A	393	GLY	0	0.006	-0.005	30.421	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	394	ASN	0	-0.069	-0.025	25.846	0.023	0.023	0.000	0.000	0.000	0.000
393	A	395	TYR	0	-0.013	-0.032	24.243	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	396	ARG	1	0.814	0.895	17.526	-0.326	-0.326	0.000	0.000	0.000	0.000
395	A	397	TYR	0	0.003	-0.021	16.229	0.038	0.038	0.000	0.000	0.000	0.000
396	A	398	ALA	0	0.033	0.019	18.502	-0.040	-0.040	0.000	0.000	0.000	0.000
397	A	399	ILE	0	-0.021	-0.011	15.010	0.039	0.039	0.000	0.000	0.000	0.000
398	A	400	ASN	0	-0.005	0.012	18.757	-0.029	-0.029	0.000	0.000	0.000	0.000
399	A	401	ASN	0	-0.023	-0.022	19.634	0.005	0.005	0.000	0.000	0.000	0.000
400	A	402	SER	0	0.007	-0.018	21.264	0.010	0.010	0.000	0.000	0.000	0.000
401	A	403	PHE	0	-0.019	-0.007	19.380	-0.012	-0.012	0.000	0.000	0.000	0.000
402	A	404	GLY	0	-0.019	-0.015	24.024	0.006	0.006	0.000	0.000	0.000	0.000
403	A	405	PHE	0	0.056	-0.019	26.731	-0.012	-0.012	0.000	0.000	0.000	0.000
404	A	406	GLY	0	0.024	0.020	28.637	0.002	0.002	0.000	0.000	0.000	0.000
405	A	407	GLY	0	-0.011	0.011	25.121	-0.012	-0.012	0.000	0.000	0.000	0.000
406	A	408	HIS	0	-0.039	-0.016	22.522	-0.023	-0.023	0.000	0.000	0.000	0.000
407	A	409	ASN	0	-0.027	-0.041	19.006	0.037	0.037	0.000	0.000	0.000	0.000
408	A	410	VAL	0	-0.004	-0.007	17.677	-0.013	-0.013	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.017	0.026	15.396	0.005	0.005	0.000	0.000	0.000	0.000
410	A	412	ILE	0	-0.030	-0.022	15.082	0.024	0.024	0.000	0.000	0.000	0.000
411	A	413	ALA	0	0.013	0.017	13.541	-0.020	-0.020	0.000	0.000	0.000	0.000
412	A	414	PHE	0	0.002	-0.020	15.567	0.054	0.054	0.000	0.000	0.000	0.000
413	A	415	GLY	0	0.037	0.013	17.485	-0.012	-0.012	0.000	0.000	0.000	0.000
414	A	416	ARG	1	0.885	0.938	18.255	-0.259	-0.259	0.000	0.000	0.000	0.000
415	A	417	TYR	0	-0.006	-0.008	20.581	0.044	0.044	0.000	0.000	0.000	0.000

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