FMO DATABASE

FMODB ID: 3918L

Calculation Name: 3ETF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ETF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZPI3

Base Structure: X-ray

Registration Date: 2023-09-20

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	457
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7895298.113652
FMO2-HF: Nuclear repulsion	7724234.577642
FMO2-HF: Total energy	-171063.53601
FMO2-MP2: Total energy	-171558.325599

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:6:ALA)

Summations of interaction energy for fragment #1(A:6:ALA)

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.
-6.012	-1.856	0.139	-2.245	-2.049	0.009

Interaction energy analysis for fragmet #1(A:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.018

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	8	GLN	0	0.028	0.004	3.798	-1.564	1.189	-0.026	-1.544	-1.183	0.009
4	A	9	ALA	0	-0.015	0.001	6.833	0.160	0.160	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.028	-0.022	9.215	0.094	0.094	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.022	-0.025	11.873	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.032	0.003	14.289	0.014	0.014	0.000	0.000	0.000	0.000
8	A	13	ASN	0	0.051	0.034	16.599	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.021	0.027	17.070	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.009	-0.009	18.852	0.006	0.006	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.010	-0.025	22.140	0.004	0.004	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.050	0.042	19.342	0.005	0.005	0.000	0.000	0.000	0.000
13	A	18	GLN	0	-0.056	-0.019	19.572	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	19	THR	0	-0.012	-0.020	16.838	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.078	-0.024	17.866	0.046	0.046	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.008	-0.008	17.201	0.040	0.040	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.025	0.027	13.779	-0.063	-0.063	0.000	0.000	0.000	0.000
18	A	23	MET	0	-0.029	0.001	13.101	0.066	0.066	0.000	0.000	0.000	0.000
19	A	24	PRO	0	0.015	0.002	12.117	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	25	TRP	0	-0.005	-0.006	5.174	0.219	0.219	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.029	-0.007	11.084	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	27	ASN	0	0.001	-0.022	13.028	0.065	0.065	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.050	0.010	15.366	0.025	0.025	0.000	0.000	0.000	0.000
24	A	29	GLN	0	0.019	0.007	17.330	0.004	0.004	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.836	-0.902	17.020	0.081	0.081	0.000	0.000	0.000	0.000
26	A	31	ILE	0	0.003	0.004	13.002	0.007	0.007	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.805	-0.863	17.232	0.206	0.206	0.000	0.000	0.000	0.000
28	A	33	HIS	0	-0.019	-0.013	20.727	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.008	-0.005	18.403	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.012	0.006	18.176	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	36	SER	0	-0.014	0.004	21.350	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.007	-0.010	23.983	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	38	ALA	0	0.041	0.030	22.322	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.044	0.020	24.423	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.062	-0.034	26.705	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.031	0.017	28.081	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.040	0.034	27.506	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.901	0.950	29.379	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.901	0.927	31.731	-0.095	-0.095	0.000	0.000	0.000	0.000
40	A	45	TRP	0	0.041	0.025	29.980	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.941	0.992	32.373	-0.120	-0.120	0.000	0.000	0.000	0.000
42	A	47	MET	0	-0.072	-0.022	33.928	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.032	-0.008	35.222	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	49	SER	0	0.024	0.005	37.940	0.003	0.003	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.081	0.026	36.207	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.016	0.004	37.616	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	52	GLN	0	0.014	0.017	36.794	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.828	0.921	32.631	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.011	0.004	34.352	0.000	0.000	0.000	0.000	0.000	0.000
50	A	55	GLN	0	-0.056	-0.031	36.232	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.021	0.006	31.946	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.033	-0.005	30.275	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.908	0.949	33.011	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.812	-0.893	34.527	0.029	0.029	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.019	-0.015	28.345	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.021	0.011	31.191	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	62	GLN	0	-0.049	-0.029	32.746	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.047	0.023	31.271	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.022	-0.022	27.178	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.797	0.865	30.389	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	66	ALA	0	-0.019	0.008	33.457	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	67	HIS	1	0.772	0.859	29.432	0.014	0.014	0.000	0.000	0.000	0.000
63	A	68	ALA	0	0.030	0.020	29.567	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.730	-0.827	29.442	-0.071	-0.071	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.833	-0.909	27.154	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	71	MET	0	0.006	-0.012	22.038	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.010	-0.006	24.575	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	73	GLN	0	0.019	-0.018	25.246	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	74	CYS	0	-0.096	-0.046	20.569	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	75	ILE	0	0.022	0.007	20.579	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.006	-0.019	20.509	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.905	0.966	21.467	0.120	0.120	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.747	-0.851	16.612	-0.232	-0.232	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.089	-0.030	16.037	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.033	0.011	17.581	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.801	0.887	20.590	0.096	0.096	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.055	0.037	22.449	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	ILE	0	0.038	0.018	26.207	0.011	0.011	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.852	0.923	27.999	0.067	0.067	0.000	0.000	0.000	0.000
80	A	85	GLN	0	0.018	-0.008	25.518	0.008	0.008	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.015	0.019	24.661	0.009	0.009	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.867	0.887	25.855	0.075	0.075	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.006	0.015	28.887	0.009	0.009	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.727	-0.857	21.817	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	90	VAL	0	0.002	0.009	26.476	0.013	0.013	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.030	-0.015	28.124	0.009	0.009	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.827	0.915	26.793	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	93	SER	0	-0.001	-0.022	25.838	0.011	0.011	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.030	0.015	27.993	0.008	0.008	0.000	0.000	0.000	0.000
90	A	95	ALA	0	-0.019	-0.011	31.124	0.004	0.004	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.015	0.007	27.205	0.003	0.003	0.000	0.000	0.000	0.000
92	A	97	CYS	0	-0.042	-0.016	29.766	0.007	0.007	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.758	-0.870	31.877	0.026	0.026	0.000	0.000	0.000	0.000
94	A	99	TRP	0	0.001	0.009	33.343	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	TYR	0	0.003	-0.044	29.334	0.003	0.003	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.007	0.005	34.276	0.003	0.003	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.905	-0.940	36.522	0.032	0.032	0.000	0.000	0.000	0.000
98	A	103	HIS	1	0.798	0.876	37.119	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.017	0.004	35.473	0.003	0.003	0.000	0.000	0.000	0.000
100	A	105	PRO	0	0.003	-0.002	36.303	0.004	0.004	0.000	0.000	0.000	0.000
101	A	106	ALA	0	0.027	0.015	38.703	0.002	0.002	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.061	-0.010	34.673	0.001	0.001	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.020	-0.019	33.909	0.007	0.007	0.000	0.000	0.000	0.000
104	A	109	ASN	0	-0.039	0.006	38.047	0.000	0.000	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.013	0.005	41.162	0.003	0.003	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.876	-0.904	39.650	0.078	0.078	0.000	0.000	0.000	0.000
107	A	112	PRO	0	-0.007	-0.011	43.801	0.001	0.001	0.000	0.000	0.000	0.000
108	A	113	THR	0	-0.016	-0.029	44.958	0.002	0.002	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.012	-0.006	47.584	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	115	VAL	0	-0.041	-0.005	48.767	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.894	-0.946	51.434	0.045	0.045	0.000	0.000	0.000	0.000
112	A	117	ASN	0	-0.012	-0.019	54.660	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	GLN	0	0.058	0.035	52.228	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	GLN	0	-0.010	-0.008	51.975	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.000	0.001	47.025	0.002	0.002	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.008	0.026	44.568	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	122	ILE	0	0.012	0.006	39.232	0.004	0.004	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.827	-0.907	39.883	0.072	0.072	0.000	0.000	0.000	0.000
119	A	124	TYR	0	-0.036	-0.048	34.655	0.010	0.010	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.764	0.871	34.757	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	126	PRO	0	0.032	0.028	30.551	0.006	0.006	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.036	-0.010	26.298	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.004	-0.021	26.987	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.037	-0.013	21.375	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.007	0.005	20.416	0.021	0.021	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.003	0.006	14.004	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.020	0.006	16.431	0.013	0.013	0.000	0.000	0.000	0.000
128	A	133	ILE	0	-0.017	-0.008	10.022	0.029	0.029	0.000	0.000	0.000	0.000
129	A	134	MET	0	0.025	0.020	12.881	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	135	PRO	0	-0.007	-0.004	11.477	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	136	TRP	0	0.039	-0.005	10.149	0.021	0.021	0.000	0.000	0.000	0.000
132	A	137	ASN	0	0.016	0.001	13.886	0.014	0.014	0.000	0.000	0.000	0.000
133	A	138	PHE	0	0.009	0.006	16.472	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.038	0.022	17.132	0.031	0.031	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.040	0.036	18.255	0.023	0.023	0.000	0.000	0.000	0.000
136	A	141	TRP	0	0.021	-0.015	21.535	0.020	0.020	0.000	0.000	0.000	0.000
137	A	142	GLN	0	-0.032	-0.016	16.866	0.023	0.023	0.000	0.000	0.000	0.000
138	A	143	VAL	0	-0.010	0.005	17.774	0.027	0.027	0.000	0.000	0.000	0.000
139	A	144	LEU	0	0.007	-0.015	20.097	0.016	0.016	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.761	0.868	21.007	-0.111	-0.111	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.077	0.050	22.283	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.037	-0.038	22.353	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	VAL	0	-0.001	0.005	23.986	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	149	PRO	0	0.015	0.009	26.483	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	150	ILE	0	0.006	0.011	22.567	0.002	0.002	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.001	-0.004	25.717	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	LEU	0	0.009	0.015	28.450	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.029	0.009	29.696	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.042	-0.016	31.011	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.029	-0.016	26.120	0.006	0.006	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.012	-0.013	24.680	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	157	TYR	0	-0.006	0.000	19.280	0.021	0.021	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.003	-0.001	17.217	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	159	LEU	0	-0.015	-0.010	15.366	0.042	0.042	0.000	0.000	0.000	0.000
155	A	160	LYS	1	0.904	0.974	7.386	-0.545	-0.545	0.000	0.000	0.000	0.000
156	A	161	HIS	0	0.019	-0.015	12.394	0.041	0.041	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.023	0.009	9.296	0.047	0.047	0.000	0.000	0.000	0.000
158	A	163	PRO	0	-0.022	-0.024	5.861	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	164	ASN	0	0.023	0.014	9.175	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	165	VAL	0	-0.003	0.003	11.608	0.030	0.030	0.000	0.000	0.000	0.000
161	A	166	THR	0	0.013	0.006	12.116	0.073	0.073	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.042	0.027	14.767	0.039	0.039	0.000	0.000	0.000	0.000
163	A	168	CYS	0	-0.060	-0.046	17.661	0.031	0.031	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.004	0.005	15.823	0.026	0.026	0.000	0.000	0.000	0.000
165	A	170	GLN	0	-0.050	-0.029	17.376	0.020	0.020	0.000	0.000	0.000	0.000
166	A	171	MET	0	-0.052	-0.015	20.119	0.011	0.011	0.000	0.000	0.000	0.000
167	A	172	ILE	0	0.032	0.011	19.561	0.008	0.008	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.018	-0.005	21.169	0.009	0.009	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.890	0.952	23.108	0.046	0.046	0.000	0.000	0.000	0.000
170	A	175	ILE	0	0.006	0.014	25.903	0.002	0.002	0.000	0.000	0.000	0.000
171	A	176	LEU	0	0.015	-0.001	24.426	0.003	0.003	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.015	0.004	27.245	0.004	0.004	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.877	-0.912	28.870	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	179	ALA	0	-0.040	-0.017	30.882	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.013	0.019	32.165	0.002	0.002	0.000	0.000	0.000	0.000
176	A	181	THR	0	-0.066	-0.048	27.680	0.006	0.006	0.000	0.000	0.000	0.000
177	A	182	PRO	0	-0.038	-0.015	30.004	0.000	0.000	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.054	0.015	27.858	0.007	0.007	0.000	0.000	0.000	0.000
179	A	184	GLY	0	-0.035	-0.010	24.858	0.003	0.003	0.000	0.000	0.000	0.000
180	A	185	VAL	0	-0.029	-0.012	25.032	0.015	0.015	0.000	0.000	0.000	0.000
181	A	186	TYR	0	0.085	0.036	20.049	0.015	0.015	0.000	0.000	0.000	0.000
182	A	187	GLY	0	-0.016	-0.006	21.419	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	188	TRP	0	-0.022	-0.013	13.033	0.019	0.019	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.044	0.017	13.830	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	190	ASN	0	-0.009	-0.002	10.705	0.080	0.080	0.000	0.000	0.000	0.000
186	A	191	ALA	0	-0.001	0.009	10.456	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	192	ASN	0	0.019	0.000	5.950	0.126	0.126	0.000	0.000	0.000	0.000
188	A	193	ASN	0	0.014	-0.024	2.813	-3.683	-2.280	0.165	-0.701	-0.866	0.000
189	A	194	GLU	-1	-0.835	-0.897	6.260	0.581	0.581	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.053	0.023	8.951	-0.159	-0.159	0.000	0.000	0.000	0.000
191	A	196	VAL	0	-0.037	-0.030	8.833	-0.134	-0.134	0.000	0.000	0.000	0.000
192	A	197	SER	0	0.004	-0.016	10.354	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	198	GLN	0	-0.018	0.000	12.184	-0.112	-0.112	0.000	0.000	0.000	0.000
194	A	199	MET	0	-0.031	-0.015	12.805	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	200	ILE	0	0.012	0.009	12.852	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.042	-0.028	15.265	-0.099	-0.099	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.767	-0.837	18.439	0.235	0.235	0.000	0.000	0.000	0.000
198	A	203	PRO	0	-0.025	-0.026	20.590	0.001	0.001	0.000	0.000	0.000	0.000
199	A	204	ARG	1	0.674	0.771	21.989	-0.248	-0.248	0.000	0.000	0.000	0.000
200	A	205	ILE	0	-0.059	-0.012	18.184	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.010	0.002	21.504	0.007	0.007	0.000	0.000	0.000	0.000
202	A	207	ALA	0	-0.006	-0.006	21.686	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.006	-0.011	15.388	0.012	0.012	0.000	0.000	0.000	0.000
204	A	209	THR	0	-0.013	0.001	17.715	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	210	VAL	0	0.013	0.000	12.381	0.049	0.049	0.000	0.000	0.000	0.000
206	A	211	THR	0	0.029	0.028	14.342	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	212	GLY	0	-0.014	-0.020	11.400	0.012	0.012	0.000	0.000	0.000	0.000
208	A	213	SER	0	0.035	0.023	7.955	0.053	0.053	0.000	0.000	0.000	0.000
209	A	214	VAL	0	0.113	0.043	11.086	0.127	0.127	0.000	0.000	0.000	0.000
210	A	215	ARG	1	0.914	0.963	7.994	0.055	0.055	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.005	0.004	7.562	0.278	0.278	0.000	0.000	0.000	0.000
212	A	217	GLY	0	0.070	0.025	8.745	0.070	0.070	0.000	0.000	0.000	0.000
213	A	218	ALA	0	-0.012	-0.001	12.155	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	219	ALA	0	-0.006	0.002	9.113	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.001	-0.003	9.773	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	221	GLY	0	0.054	0.030	12.600	-0.097	-0.097	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.028	-0.008	14.505	-0.076	-0.076	0.000	0.000	0.000	0.000
218	A	223	GLN	0	-0.023	-0.007	10.369	-0.092	-0.092	0.000	0.000	0.000	0.000
219	A	224	ALA	0	0.012	0.002	15.687	-0.066	-0.066	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.031	0.017	18.172	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	226	ALA	0	-0.032	-0.016	18.485	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	227	ALA	0	-0.021	-0.001	19.391	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	228	LEU	0	-0.064	-0.031	21.283	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	229	LYS	1	0.802	0.915	20.333	-0.386	-0.386	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.829	0.896	21.644	-0.172	-0.172	0.000	0.000	0.000	0.000
226	A	231	CYS	0	-0.007	-0.012	18.264	0.042	0.042	0.000	0.000	0.000	0.000
227	A	232	VAL	0	0.008	0.019	19.714	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.062	-0.028	15.268	0.048	0.048	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.793	-0.889	17.213	0.120	0.120	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.068	-0.048	13.526	0.028	0.028	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.040	0.020	15.235	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.048	0.022	16.613	0.025	0.025	0.000	0.000	0.000	0.000
233	A	238	SER	0	0.009	0.001	19.633	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	239	ASP	-1	-0.791	-0.904	22.118	0.045	0.045	0.000	0.000	0.000	0.000
235	A	240	PRO	0	-0.012	0.015	25.293	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	241	PHE	0	-0.020	-0.023	28.618	0.003	0.003	0.000	0.000	0.000	0.000
237	A	242	ILE	0	0.011	-0.001	31.258	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	243	VAL	0	-0.018	-0.008	34.617	0.000	0.000	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.041	0.016	37.637	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	ASN	0	0.004	-0.032	41.018	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	246	ASP	-1	-0.824	-0.883	44.222	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.009	0.006	41.064	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	ASP	-1	-0.866	-0.928	42.903	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	249	LEU	0	0.003	-0.010	40.351	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.835	-0.916	40.290	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.016	-0.003	39.270	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	252	ALA	0	0.034	0.017	37.270	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.009	0.000	35.670	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	254	LYS	1	0.912	0.962	34.948	0.034	0.034	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.004	-0.008	33.803	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ALA	0	-0.005	0.012	31.532	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	257	VAL	0	-0.005	-0.006	30.104	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	258	ALA	0	-0.020	-0.010	29.454	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	259	GLY	0	0.020	0.005	27.984	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	260	ARG	1	0.787	0.890	20.631	0.089	0.089	0.000	0.000	0.000	0.000
256	A	261	TYR	0	-0.017	-0.021	24.433	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	262	GLN	0	-0.025	0.012	24.177	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	263	ASN	0	-0.006	-0.031	19.370	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	264	THR	0	0.042	0.025	20.801	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	265	GLY	0	0.048	0.033	20.862	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	266	GLN	0	-0.057	-0.017	16.791	-0.038	-0.038	0.000	0.000	0.000	0.000
262	A	267	VAL	0	-0.012	-0.011	18.450	0.015	0.015	0.000	0.000	0.000	0.000
263	A	268	CYS	0	-0.014	-0.006	16.546	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	269	ALA	0	0.023	0.002	18.927	0.005	0.005	0.000	0.000	0.000	0.000
265	A	270	ALA	0	-0.060	-0.003	21.838	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.010	0.013	23.658	0.009	0.009	0.000	0.000	0.000	0.000
267	A	272	LYS	1	0.737	0.866	19.057	0.005	0.005	0.000	0.000	0.000	0.000
268	A	273	ARG	1	0.815	0.916	24.748	-0.027	-0.027	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.008	-0.002	27.349	0.008	0.008	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.020	0.004	30.131	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	276	VAL	0	0.012	0.000	33.386	0.003	0.003	0.000	0.000	0.000	0.000
272	A	277	GLU	-1	-0.820	-0.905	36.831	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	GLU	-1	-0.930	-0.981	40.230	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	279	GLY	0	-0.032	-0.006	42.080	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	280	ILE	0	-0.018	-0.007	40.597	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.004	0.010	38.862	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	282	GLN	0	-0.023	-0.012	39.161	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	283	ALA	0	0.024	0.011	40.895	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.005	-0.008	33.664	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	285	THR	0	-0.006	-0.017	35.384	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.870	-0.921	36.837	-0.045	-0.045	0.000	0.000	0.000	0.000
282	A	287	ARG	1	0.857	0.914	38.917	0.024	0.024	0.000	0.000	0.000	0.000
283	A	288	PHE	0	-0.007	-0.007	29.502	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	289	VAL	0	0.011	0.002	33.717	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	290	ALA	0	0.002	0.003	34.983	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	291	ALA	0	-0.028	-0.020	35.450	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	292	ALA	0	0.012	-0.005	30.700	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	293	ALA	0	-0.043	-0.019	31.878	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.042	-0.014	34.006	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	295	LEU	0	-0.080	-0.020	29.344	0.000	0.000	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.848	0.924	32.186	0.072	0.072	0.000	0.000	0.000	0.000
292	A	297	MET	0	-0.033	-0.022	25.154	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	298	GLY	0	0.031	0.012	27.778	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.815	-0.911	27.167	-0.148	-0.148	0.000	0.000	0.000	0.000
295	A	300	PRO	0	0.009	0.015	23.751	0.012	0.012	0.000	0.000	0.000	0.000
296	A	301	LEU	0	-0.051	-0.034	26.871	0.012	0.012	0.000	0.000	0.000	0.000
297	A	302	VAL	0	-0.029	0.004	29.286	0.012	0.012	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.880	-0.951	31.401	-0.061	-0.061	0.000	0.000	0.000	0.000
299	A	304	GLU	-1	-0.853	-0.912	32.956	-0.073	-0.073	0.000	0.000	0.000	0.000
300	A	305	ASN	0	-0.043	-0.015	29.340	0.004	0.004	0.000	0.000	0.000	0.000
301	A	306	ASP	-1	-0.854	-0.926	29.752	-0.077	-0.077	0.000	0.000	0.000	0.000
302	A	307	LEU	0	-0.063	-0.030	25.062	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	308	GLY	0	0.024	0.009	23.683	0.002	0.002	0.000	0.000	0.000	0.000
304	A	309	PRO	0	-0.074	-0.024	20.269	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	310	MET	0	-0.017	-0.013	15.763	0.017	0.017	0.000	0.000	0.000	0.000
306	A	311	ALA	0	-0.017	-0.004	14.335	-0.034	-0.034	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.778	0.850	6.971	1.631	1.631	0.000	0.000	0.000	0.000
308	A	313	PHE	0	0.048	0.016	12.932	0.021	0.021	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.736	-0.843	7.966	-1.656	-1.656	0.000	0.000	0.000	0.000
310	A	315	LEU	0	-0.002	-0.002	8.999	0.090	0.090	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.886	0.957	12.298	0.468	0.468	0.000	0.000	0.000	0.000
312	A	317	ASP	-1	-0.878	-0.927	13.892	-0.506	-0.506	0.000	0.000	0.000	0.000
313	A	318	GLU	-1	-0.904	-0.960	11.131	-0.404	-0.404	0.000	0.000	0.000	0.000
314	A	319	LEU	0	0.002	0.007	14.257	0.069	0.069	0.000	0.000	0.000	0.000
315	A	320	HIS	0	0.021	0.017	17.067	0.037	0.037	0.000	0.000	0.000	0.000
316	A	321	GLN	0	-0.015	-0.005	15.183	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	322	GLN	0	-0.002	-0.008	16.317	0.021	0.021	0.000	0.000	0.000	0.000
318	A	323	VAL	0	0.001	0.015	19.497	0.032	0.032	0.000	0.000	0.000	0.000
319	A	324	GLN	0	-0.028	-0.030	21.272	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	325	ALA	0	-0.003	0.004	21.184	0.014	0.014	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.031	-0.002	23.081	0.020	0.020	0.000	0.000	0.000	0.000
322	A	327	VAL	0	-0.032	-0.013	25.332	0.011	0.011	0.000	0.000	0.000	0.000
323	A	328	ALA	0	-0.053	-0.022	26.033	0.008	0.008	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.800	-0.876	24.046	-0.068	-0.068	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.008	0.003	28.679	0.010	0.010	0.000	0.000	0.000	0.000
326	A	331	ALA	0	-0.031	-0.008	28.495	0.004	0.004	0.000	0.000	0.000	0.000
327	A	332	ARG	1	0.928	0.967	30.461	0.045	0.045	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.019	-0.012	28.006	0.000	0.000	0.000	0.000	0.000	0.000
329	A	334	LEU	0	-0.044	-0.023	31.214	0.003	0.003	0.000	0.000	0.000	0.000
330	A	335	LEU	0	-0.010	-0.005	30.863	0.002	0.002	0.000	0.000	0.000	0.000
331	A	336	GLY	0	0.024	0.017	28.232	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	337	GLY	0	0.015	-0.002	25.269	0.003	0.003	0.000	0.000	0.000	0.000
333	A	338	GLU	-1	-0.968	-0.980	25.140	-0.174	-0.174	0.000	0.000	0.000	0.000
334	A	339	LYS	1	0.808	0.889	18.240	0.386	0.386	0.000	0.000	0.000	0.000
335	A	340	ILE	0	-0.010	-0.004	23.331	0.014	0.014	0.000	0.000	0.000	0.000
336	A	341	ALA	0	0.005	0.004	24.518	-0.021	-0.021	0.000	0.000	0.000	0.000
337	A	342	GLY	0	0.020	-0.001	25.572	0.015	0.015	0.000	0.000	0.000	0.000
338	A	343	GLU	-1	-0.938	-0.977	23.153	-0.280	-0.280	0.000	0.000	0.000	0.000
339	A	344	GLY	0	0.006	0.026	21.587	-0.027	-0.027	0.000	0.000	0.000	0.000
340	A	345	ASN	0	-0.074	-0.063	15.806	-0.022	-0.022	0.000	0.000	0.000	0.000
341	A	346	TYR	0	0.012	-0.002	19.774	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	347	TYR	0	0.012	-0.007	20.526	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	348	ALA	0	0.046	0.029	22.642	0.014	0.014	0.000	0.000	0.000	0.000
344	A	349	ALA	0	0.021	0.020	25.201	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	350	THR	0	-0.018	-0.020	25.170	0.001	0.001	0.000	0.000	0.000	0.000
346	A	351	VAL	0	-0.008	0.001	27.207	0.007	0.007	0.000	0.000	0.000	0.000
347	A	352	LEU	0	-0.003	0.009	25.065	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	353	ALA	0	0.019	0.000	29.277	0.007	0.007	0.000	0.000	0.000	0.000
349	A	354	ASP	-1	-0.868	-0.947	31.983	-0.047	-0.047	0.000	0.000	0.000	0.000
350	A	355	VAL	0	-0.006	0.000	27.457	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	356	THR	0	0.022	-0.022	30.338	0.005	0.005	0.000	0.000	0.000	0.000
352	A	357	PRO	0	0.013	-0.018	28.727	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	358	ASP	-1	-0.899	-0.917	27.301	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	359	MET	0	0.000	0.057	26.215	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	360	THR	0	-0.069	-0.081	19.951	0.009	0.009	0.000	0.000	0.000	0.000
356	A	361	ALA	0	-0.051	-0.033	21.707	0.005	0.005	0.000	0.000	0.000	0.000
357	A	362	PHE	0	-0.022	0.003	23.511	0.006	0.006	0.000	0.000	0.000	0.000
358	A	363	ARG	1	0.752	0.837	21.907	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	364	GLN	0	-0.016	0.001	16.693	0.002	0.002	0.000	0.000	0.000	0.000
360	A	365	GLU	-1	-0.819	-0.913	15.625	0.016	0.016	0.000	0.000	0.000	0.000
361	A	366	LEU	0	0.044	0.038	16.754	-0.033	-0.033	0.000	0.000	0.000	0.000
362	A	367	PHE	0	-0.019	-0.023	14.709	0.014	0.014	0.000	0.000	0.000	0.000
363	A	368	GLY	0	0.050	0.013	16.555	-0.048	-0.048	0.000	0.000	0.000	0.000
364	A	369	PRO	0	-0.036	0.001	19.273	0.027	0.027	0.000	0.000	0.000	0.000
365	A	370	VAL	0	0.045	0.008	21.685	0.000	0.000	0.000	0.000	0.000	0.000
366	A	371	ALA	0	-0.003	0.007	23.970	0.010	0.010	0.000	0.000	0.000	0.000
367	A	372	ALA	0	0.027	0.025	25.716	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	373	ILE	0	-0.025	-0.013	27.642	0.008	0.008	0.000	0.000	0.000	0.000
369	A	374	THR	0	-0.023	-0.027	30.816	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	375	VAL	0	0.015	0.007	32.877	0.002	0.002	0.000	0.000	0.000	0.000
371	A	376	ALA	0	-0.041	-0.019	36.463	0.003	0.003	0.000	0.000	0.000	0.000
372	A	377	LYS	1	0.909	0.925	37.962	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	378	ASP	-1	-0.816	-0.901	40.778	0.009	0.009	0.000	0.000	0.000	0.000
374	A	379	ALA	0	0.090	0.029	40.166	0.001	0.001	0.000	0.000	0.000	0.000
375	A	380	ALA	0	-0.026	-0.005	39.164	0.003	0.003	0.000	0.000	0.000	0.000
376	A	381	HIS	0	0.002	0.013	36.250	0.002	0.002	0.000	0.000	0.000	0.000
377	A	382	ALA	0	0.059	0.019	35.771	0.001	0.001	0.000	0.000	0.000	0.000
378	A	383	LEU	0	-0.002	0.001	34.296	0.001	0.001	0.000	0.000	0.000	0.000
379	A	384	ALA	0	-0.018	-0.006	33.686	0.005	0.005	0.000	0.000	0.000	0.000
380	A	385	LEU	0	-0.003	-0.005	31.933	0.003	0.003	0.000	0.000	0.000	0.000
381	A	386	ALA	0	-0.014	-0.006	30.024	0.001	0.001	0.000	0.000	0.000	0.000
382	A	387	ASN	0	-0.007	-0.020	28.734	0.002	0.002	0.000	0.000	0.000	0.000
383	A	388	ASP	-1	-0.855	-0.872	28.636	0.047	0.047	0.000	0.000	0.000	0.000
384	A	389	SER	0	0.027	-0.001	23.782	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	390	GLU	-1	-0.842	-0.906	18.370	0.157	0.157	0.000	0.000	0.000	0.000
386	A	391	PHE	0	-0.028	-0.023	16.625	0.029	0.029	0.000	0.000	0.000	0.000
387	A	392	GLY	0	0.076	0.020	21.856	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	393	LEU	0	-0.034	-0.013	20.428	0.011	0.011	0.000	0.000	0.000	0.000
389	A	394	SER	0	-0.046	-0.024	23.888	0.001	0.001	0.000	0.000	0.000	0.000
390	A	395	ALA	0	0.035	0.020	26.917	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	396	THR	0	-0.042	-0.011	29.594	0.000	0.000	0.000	0.000	0.000	0.000
392	A	397	ILE	0	0.015	0.013	32.538	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	398	PHE	0	-0.008	-0.007	35.222	0.000	0.000	0.000	0.000	0.000	0.000
394	A	399	THR	0	-0.051	-0.067	38.690	0.000	0.000	0.000	0.000	0.000	0.000
395	A	400	ALA	0	0.007	0.024	42.200	0.001	0.001	0.000	0.000	0.000	0.000
396	A	401	ASP	-1	-0.860	-0.920	45.149	0.015	0.015	0.000	0.000	0.000	0.000
397	A	402	ASP	-1	-0.897	-0.961	44.358	0.014	0.014	0.000	0.000	0.000	0.000
398	A	403	THR	0	-0.062	-0.030	44.196	0.003	0.003	0.000	0.000	0.000	0.000
399	A	404	LEU	0	0.024	0.015	42.344	0.003	0.003	0.000	0.000	0.000	0.000
400	A	405	ALA	0	0.015	0.004	40.150	0.002	0.002	0.000	0.000	0.000	0.000
401	A	406	ALA	0	-0.007	-0.002	39.454	0.003	0.003	0.000	0.000	0.000	0.000
402	A	407	GLU	-1	-0.955	-0.978	40.280	0.030	0.030	0.000	0.000	0.000	0.000
403	A	408	MET	0	-0.084	-0.053	37.196	0.003	0.003	0.000	0.000	0.000	0.000
404	A	409	ALA	0	0.000	-0.009	35.638	0.003	0.003	0.000	0.000	0.000	0.000
405	A	410	ALA	0	-0.036	-0.008	35.269	0.005	0.005	0.000	0.000	0.000	0.000
406	A	411	ARG	1	0.918	0.962	36.297	-0.032	-0.032	0.000	0.000	0.000	0.000
407	A	412	LEU	0	0.015	0.025	31.426	0.001	0.001	0.000	0.000	0.000	0.000
408	A	413	GLU	-1	-0.878	-0.927	28.912	0.080	0.080	0.000	0.000	0.000	0.000
409	A	414	CYS	0	-0.105	-0.056	27.165	0.005	0.005	0.000	0.000	0.000	0.000
410	A	415	GLY	0	-0.027	-0.006	26.907	0.000	0.000	0.000	0.000	0.000	0.000
411	A	416	GLY	0	-0.003	0.005	28.243	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	417	VAL	0	0.007	-0.003	29.907	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	418	PHE	0	-0.040	-0.019	29.380	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	419	ILE	0	0.056	0.021	34.082	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	420	ASN	0	-0.013	-0.016	37.517	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	421	GLY	0	0.027	0.008	36.503	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	422	TYR	0	-0.030	-0.008	32.483	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	423	SER	0	0.014	0.023	27.911	0.001	0.001	0.000	0.000	0.000	0.000
419	A	424	ALA	0	-0.020	-0.013	27.859	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	425	SER	0	0.014	0.018	25.288	0.007	0.007	0.000	0.000	0.000	0.000
421	A	426	ASP	-1	-0.772	-0.856	27.646	0.022	0.022	0.000	0.000	0.000	0.000
422	A	427	ALA	0	0.048	0.016	30.422	0.006	0.006	0.000	0.000	0.000	0.000
423	A	428	ARG	1	0.826	0.875	31.351	-0.021	-0.021	0.000	0.000	0.000	0.000
424	A	429	VAL	0	-0.015	-0.007	30.948	0.000	0.000	0.000	0.000	0.000	0.000
425	A	430	ALA	0	-0.022	0.000	29.588	0.003	0.003	0.000	0.000	0.000	0.000
426	A	431	PHE	0	0.004	0.001	21.768	-0.012	-0.012	0.000	0.000	0.000	0.000
427	A	432	GLY	0	0.144	0.063	23.121	0.014	0.014	0.000	0.000	0.000	0.000
428	A	433	GLY	0	-0.009	-0.007	22.809	-0.015	-0.015	0.000	0.000	0.000	0.000
429	A	434	VAL	0	-0.031	-0.001	24.159	0.014	0.014	0.000	0.000	0.000	0.000
430	A	435	LYS	1	0.877	0.944	22.765	-0.086	-0.086	0.000	0.000	0.000	0.000
431	A	436	LYS	1	0.834	0.898	17.212	-0.173	-0.173	0.000	0.000	0.000	0.000
432	A	437	SER	0	-0.017	-0.022	17.563	0.017	0.017	0.000	0.000	0.000	0.000
433	A	438	GLY	0	-0.064	-0.010	18.990	0.014	0.014	0.000	0.000	0.000	0.000
434	A	439	PHE	0	-0.033	-0.019	19.539	-0.016	-0.016	0.000	0.000	0.000	0.000
435	A	440	GLY	0	0.049	0.032	21.754	0.018	0.018	0.000	0.000	0.000	0.000
436	A	441	ARG	1	0.781	0.890	24.246	-0.144	-0.144	0.000	0.000	0.000	0.000
437	A	442	GLU	-1	-0.795	-0.906	21.782	0.160	0.160	0.000	0.000	0.000	0.000
438	A	443	LEU	0	-0.018	-0.010	25.681	-0.012	-0.012	0.000	0.000	0.000	0.000
439	A	444	SER	0	0.035	0.031	28.605	0.006	0.006	0.000	0.000	0.000	0.000
440	A	445	HIS	0	0.046	0.009	31.715	0.008	0.008	0.000	0.000	0.000	0.000
441	A	446	PHE	0	-0.005	0.003	29.309	0.005	0.005	0.000	0.000	0.000	0.000
442	A	447	GLY	0	0.060	0.019	26.901	0.011	0.011	0.000	0.000	0.000	0.000
443	A	448	LEU	0	-0.082	-0.020	27.600	0.008	0.008	0.000	0.000	0.000	0.000
444	A	449	HIS	1	0.868	0.912	30.301	-0.094	-0.094	0.000	0.000	0.000	0.000
445	A	450	GLU	-1	-0.801	-0.864	25.654	0.183	0.183	0.000	0.000	0.000	0.000
446	A	451	PHE	0	0.015	-0.006	21.747	0.013	0.013	0.000	0.000	0.000	0.000
447	A	452	CYS	0	-0.014	0.012	27.260	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	453	ASN	0	-0.042	-0.019	30.746	0.007	0.007	0.000	0.000	0.000	0.000
449	A	454	VAL	0	0.015	0.008	32.572	-0.009	-0.009	0.000	0.000	0.000	0.000
450	A	455	GLN	0	0.040	0.021	35.399	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	456	THR	0	0.013	0.007	38.198	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	457	VAL	0	-0.030	-0.007	41.672	0.001	0.001	0.000	0.000	0.000	0.000
453	A	458	TRP	0	0.049	-0.004	44.375	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	459	LYS	1	0.854	0.938	47.693	-0.055	-0.055	0.000	0.000	0.000	0.000
455	A	460	ASN	0	-0.017	-0.025	50.906	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	461	ARG	1	0.941	0.996	49.293	-0.069	-0.069	0.000	0.000	0.000	0.000
457	A	462	VAL	0	0.006	0.010	52.812	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ALA)