FMO DATABASE

FMODB ID: 529KZ

Calculation Name: 2AHU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AHU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8X5X6

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	526
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10348443.039416
FMO2-HF: Nuclear repulsion	10149185.186637
FMO2-HF: Total energy	-199257.852779
FMO2-MP2: Total energy	-199841.0515

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:4:VAL)

Summations of interaction energy for fragment #1(A:4:VAL)

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.
-1.172	1.503	0.222	-0.992	-1.903	0.002

Interaction energy analysis for fragmet #1(A:4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.020

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	6	PRO	0	-0.003	0.014	3.886	-0.360	1.300	-0.018	-0.758	-0.884	0.003
4	A	7	PRO	0	0.006	0.005	6.182	0.223	0.223	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.845	0.889	8.635	-0.492	-0.492	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.004	0.000	11.939	0.016	0.016	0.000	0.000	0.000	0.000
7	A	10	ASN	0	-0.042	-0.032	14.475	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.032	0.027	15.618	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.931	0.965	16.215	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.009	0.014	13.351	0.050	0.050	0.000	0.000	0.000	0.000
11	A	14	PRO	0	-0.026	-0.013	9.530	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.024	-0.002	12.201	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.029	-0.007	8.748	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.015	-0.047	13.316	0.006	0.006	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.054	0.016	12.980	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	19	GLN	0	0.046	0.007	12.987	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.833	-0.871	9.908	-0.336	-0.336	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.009	0.005	8.692	-0.168	-0.168	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.009	-0.013	8.558	-0.227	-0.227	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.064	-0.042	7.926	-0.072	-0.072	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.027	-0.007	2.611	-0.760	0.101	0.242	-0.208	-0.895	-0.001
22	A	25	ILE	0	-0.024	0.007	5.097	-0.599	-0.586	-0.001	-0.002	-0.009	0.000
23	A	26	PRO	0	-0.010	0.003	5.606	0.169	0.169	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.760	-0.867	7.729	-0.545	-0.545	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.832	-0.908	10.722	-0.432	-0.432	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.035	0.000	9.632	0.071	0.071	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.006	-0.008	11.423	0.082	0.082	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.038	-0.012	12.415	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	32	CYS	0	-0.004	0.005	14.256	0.061	0.061	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.039	-0.023	16.084	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.010	0.014	18.791	0.025	0.025	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.024	-0.001	21.125	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.005	-0.007	24.710	0.004	0.004	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.019	0.006	28.239	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.022	-0.016	31.170	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.014	-0.010	28.181	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.016	0.008	28.046	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.013	0.001	23.664	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.735	-0.810	23.550	-0.147	-0.147	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.042	0.027	18.749	0.007	0.007	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.029	-0.054	19.643	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.023	-0.017	18.632	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.014	0.010	13.522	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	47	ILE	0	0.004	0.005	16.356	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.028	-0.027	18.883	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.007	-0.004	15.242	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.006	0.013	13.282	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.025	0.015	15.956	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.779	-0.866	19.350	-0.221	-0.221	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.904	0.962	10.069	0.877	0.877	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.023	0.004	16.587	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.850	0.904	18.116	0.228	0.228	0.000	0.000	0.000	0.000
53	A	56	GLN	0	-0.122	-0.064	18.498	0.014	0.014	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.069	-0.045	15.296	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.060	-0.027	17.245	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.063	-0.019	12.746	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.003	-0.006	10.818	0.028	0.028	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.859	0.867	12.709	0.631	0.631	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.045	-0.039	14.484	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.014	0.016	12.355	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	SER	0	0.000	-0.001	15.384	0.075	0.075	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.010	-0.007	16.499	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	66	ILE	0	0.034	0.007	17.112	0.030	0.030	0.000	0.000	0.000	0.000
64	A	67	SER	0	0.018	-0.020	19.618	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	68	PRO	0	-0.009	-0.008	21.045	0.010	0.010	0.000	0.000	0.000	0.000
66	A	69	THR	0	0.053	0.019	24.132	0.012	0.012	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.043	0.035	25.629	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.004	0.016	22.898	0.008	0.008	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.082	0.046	27.015	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.841	-0.936	29.310	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.840	0.928	32.195	0.081	0.081	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.022	-0.006	32.493	0.004	0.004	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.819	-0.899	29.559	-0.128	-0.128	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.837	0.945	26.844	0.113	0.113	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.046	0.008	25.543	0.000	0.000	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.021	-0.001	21.437	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.009	-0.006	23.616	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.015	-0.007	22.648	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	82	LEU	0	0.000	-0.006	18.266	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.018	0.000	21.369	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.079	-0.046	21.244	0.014	0.014	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.827	-0.913	22.088	-0.181	-0.181	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.031	0.028	21.046	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.017	0.011	16.054	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.025	-0.012	17.149	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.803	0.893	17.684	0.334	0.334	0.000	0.000	0.000	0.000
87	A	90	TRP	0	-0.009	-0.004	19.725	0.021	0.021	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.016	0.007	20.659	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.013	0.023	21.880	0.017	0.017	0.000	0.000	0.000	0.000
90	A	93	CYS	0	-0.022	-0.018	22.968	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.062	0.048	25.529	0.008	0.008	0.000	0.000	0.000	0.000
92	A	95	HIS	0	-0.052	-0.039	28.219	0.006	0.006	0.000	0.000	0.000	0.000
93	A	96	TRP	0	0.004	0.006	26.554	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.023	0.000	30.087	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	98	GLN	0	-0.094	-0.047	29.940	0.006	0.006	0.000	0.000	0.000	0.000
96	A	99	SER	0	0.024	-0.014	26.886	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	100	PRO	0	-0.022	0.006	28.475	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.798	0.883	27.628	0.122	0.122	0.000	0.000	0.000	0.000
99	A	102	ILE	0	0.020	0.004	23.287	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.011	-0.005	27.114	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.796	-0.879	30.517	-0.108	-0.108	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.037	-0.013	25.011	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.012	0.015	28.592	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.738	-0.867	29.912	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.048	-0.020	31.974	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.027	-0.031	31.274	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.824	0.917	27.698	0.140	0.140	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.027	0.003	23.878	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	112	ILE	0	-0.020	-0.007	23.904	0.015	0.015	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.006	-0.005	24.941	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	114	TYR	0	0.022	-0.014	24.838	0.009	0.009	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.027	-0.029	27.212	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	116	TYR	0	0.016	-0.015	24.779	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.014	0.019	29.157	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	118	GLN	0	0.023	0.009	28.786	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.034	-0.008	28.156	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.010	0.006	28.455	0.005	0.005	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.050	0.002	22.656	0.004	0.004	0.000	0.000	0.000	0.000
119	A	122	THR	0	-0.009	-0.015	23.869	0.008	0.008	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.016	-0.031	24.253	0.008	0.008	0.000	0.000	0.000	0.000
121	A	124	THR	0	-0.071	-0.048	23.658	0.007	0.007	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.010	0.011	18.410	0.005	0.005	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.860	0.889	20.254	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.015	-0.001	22.434	0.017	0.017	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.012	-0.010	17.949	0.016	0.016	0.000	0.000	0.000	0.000
126	A	129	ALA	0	-0.004	0.001	17.563	0.027	0.027	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.056	-0.008	18.647	0.036	0.036	0.000	0.000	0.000	0.000
128	A	131	HIS	0	-0.073	-0.044	15.030	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	132	GLN	0	0.001	0.010	19.925	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	133	PRO	0	0.023	0.000	22.396	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.018	0.000	23.579	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.032	0.009	25.787	0.010	0.010	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.011	-0.013	28.810	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	137	SER	0	0.030	0.013	32.562	0.003	0.003	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.775	-0.875	34.782	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.006	0.029	34.916	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.032	0.026	35.385	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.010	0.007	36.735	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.013	0.003	39.459	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.059	-0.031	37.676	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.061	0.018	32.860	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.011	-0.011	32.372	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.748	-0.846	34.223	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.014	-0.009	33.886	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.645	0.779	36.209	0.019	0.019	0.000	0.000	0.000	0.000
146	A	149	GLN	0	-0.060	-0.019	38.595	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	GLN	0	0.058	0.011	35.364	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	GLY	0	-0.006	0.012	33.301	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.028	-0.010	31.212	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.767	0.868	30.143	0.055	0.055	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.020	-0.015	29.221	0.005	0.005	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.042	-0.014	29.344	0.004	0.004	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.804	-0.886	32.828	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.028	-0.010	28.942	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	THR	0	0.010	-0.003	27.784	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.792	0.888	28.527	0.097	0.097	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.894	-0.936	23.660	-0.090	-0.090	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.832	-0.895	27.927	-0.056	-0.056	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.042	-0.008	23.610	0.007	0.007	0.000	0.000	0.000	0.000
160	A	163	ILE	0	-0.006	0.002	27.158	0.007	0.007	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.923	0.963	30.066	0.007	0.007	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.046	0.026	33.288	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.075	-0.041	34.229	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.859	-0.919	37.385	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	PHE	0	-0.025	-0.021	35.174	0.003	0.003	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.915	-0.964	40.727	0.012	0.012	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.130	-0.064	44.001	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.877	0.940	40.599	0.000	0.000	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.766	-0.857	41.130	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	173	TYR	0	-0.011	-0.017	36.452	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.007	0.008	33.641	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.044	-0.034	26.030	0.006	0.006	0.000	0.000	0.000	0.000
173	A	176	TYR	0	0.003	-0.027	27.733	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.923	0.970	20.316	0.064	0.064	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.025	0.030	21.241	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.045	-0.038	17.178	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.034	0.029	14.569	0.002	0.002	0.000	0.000	0.000	0.000
178	A	181	PRO	0	-0.002	-0.002	13.524	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.780	-0.870	8.423	-0.313	-0.313	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.035	-0.021	7.335	-0.147	-0.147	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.027	0.018	10.425	0.092	0.092	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.018	-0.004	12.444	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	186	ILE	0	0.032	0.002	15.714	0.038	0.038	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.748	0.854	18.104	0.067	0.067	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.003	0.014	20.959	0.015	0.015	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.001	-0.006	23.431	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.070	-0.068	24.317	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	191	CYS	0	0.014	0.025	20.063	0.001	0.001	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.746	-0.865	21.756	0.099	0.099	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.017	-0.017	20.135	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.868	-0.923	17.846	0.209	0.209	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.079	0.049	17.575	0.031	0.031	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.048	-0.021	18.714	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.045	0.018	20.978	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.066	-0.059	23.034	0.008	0.008	0.000	0.000	0.000	0.000
196	A	199	PHE	0	0.040	-0.006	22.430	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.761	-0.840	27.908	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.778	-0.870	30.132	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.800	-0.868	26.337	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.003	-0.003	29.801	0.005	0.005	0.000	0.000	0.000	0.000
201	A	204	MET	0	-0.010	0.010	29.724	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	TYR	0	0.004	-0.007	27.101	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	LEU	0	-0.003	0.007	25.350	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.746	-0.853	23.522	-0.041	-0.041	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.022	0.010	20.937	0.004	0.004	0.000	0.000	0.000	0.000
206	A	209	LEU	0	-0.017	-0.009	19.514	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.037	0.029	19.393	0.020	0.020	0.000	0.000	0.000	0.000
208	A	211	ILE	0	0.022	0.008	16.354	0.007	0.007	0.000	0.000	0.000	0.000
209	A	212	ALA	0	-0.017	-0.009	15.148	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.021	-0.024	14.529	0.027	0.027	0.000	0.000	0.000	0.000
211	A	214	ALA	0	0.021	0.010	15.446	0.041	0.041	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.027	0.000	10.186	0.016	0.016	0.000	0.000	0.000	0.000
213	A	216	HIS	0	-0.027	-0.012	10.701	0.077	0.077	0.000	0.000	0.000	0.000
214	A	217	ASN	0	-0.050	-0.045	11.221	0.188	0.188	0.000	0.000	0.000	0.000
215	A	218	ASN	0	-0.040	-0.017	11.115	0.066	0.066	0.000	0.000	0.000	0.000
216	A	219	GLY	0	-0.048	-0.014	8.147	0.004	0.004	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.024	0.020	6.109	0.418	0.418	0.000	0.000	0.000	0.000
218	A	221	ILE	0	-0.063	-0.038	4.226	0.230	0.371	-0.001	-0.024	-0.115	0.000
219	A	222	VAL	0	0.003	0.004	7.674	-0.095	-0.095	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.043	-0.018	8.168	0.055	0.055	0.000	0.000	0.000	0.000
221	A	224	MET	0	-0.015	-0.011	12.927	0.025	0.025	0.000	0.000	0.000	0.000
222	A	225	GLN	0	0.010	0.010	16.415	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	226	VAL	0	-0.004	-0.014	18.806	0.023	0.023	0.000	0.000	0.000	0.000
224	A	227	GLN	0	0.032	0.023	21.643	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	228	LYS	1	0.836	0.932	24.285	0.020	0.020	0.000	0.000	0.000	0.000
226	A	229	MET	0	0.016	0.002	18.108	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.005	0.007	23.421	0.000	0.000	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.945	0.967	24.195	-0.053	-0.053	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.837	0.904	21.571	-0.179	-0.179	0.000	0.000	0.000	0.000
230	A	233	ALA	0	-0.011	-0.016	24.878	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	234	THR	0	-0.074	-0.044	27.122	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.003	0.025	25.431	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	236	HIS	0	0.055	0.018	29.349	0.010	0.010	0.000	0.000	0.000	0.000
234	A	237	PRO	0	0.039	0.007	29.030	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.937	0.967	29.546	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	239	SER	0	0.023	0.010	30.638	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.049	-0.023	24.318	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.843	0.939	25.141	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.049	0.030	18.454	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	PRO	0	-0.020	0.002	19.614	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	244	GLY	0	0.067	0.018	18.236	0.009	0.009	0.000	0.000	0.000	0.000
242	A	245	TYR	0	-0.035	-0.019	15.710	0.010	0.010	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.033	-0.004	14.286	0.073	0.073	0.000	0.000	0.000	0.000
244	A	247	VAL	0	0.014	0.008	13.264	-0.049	-0.049	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.810	-0.883	8.286	0.643	0.643	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.033	-0.029	7.049	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.005	0.001	11.339	0.013	0.013	0.000	0.000	0.000	0.000
248	A	251	VAL	0	-0.004	-0.003	14.185	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	252	VAL	0	-0.014	-0.016	16.473	0.017	0.017	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.860	-0.932	20.060	-0.132	-0.132	0.000	0.000	0.000	0.000
251	A	254	PRO	0	-0.026	-0.011	22.469	0.010	0.010	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.899	-0.946	25.759	-0.063	-0.063	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.034	-0.017	23.367	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	257	SER	0	0.003	0.004	26.712	0.008	0.008	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.037	-0.031	28.816	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.001	0.011	30.655	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	260	TYR	0	-0.049	-0.052	27.397	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	261	GLY	0	-0.009	-0.010	31.698	0.006	0.006	0.000	0.000	0.000	0.000
259	A	262	GLY	0	0.010	0.016	31.808	0.002	0.002	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.026	-0.005	32.793	0.004	0.004	0.000	0.000	0.000	0.000
261	A	264	PRO	0	0.001	-0.005	34.004	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.007	-0.006	32.198	0.001	0.001	0.000	0.000	0.000	0.000
263	A	266	ASN	0	0.023	0.013	34.909	0.007	0.007	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.872	0.890	36.056	0.010	0.010	0.000	0.000	0.000	0.000
265	A	268	PHE	0	-0.028	-0.005	38.456	0.002	0.002	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.074	-0.031	35.295	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.075	-0.063	34.604	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.018	0.021	35.733	0.003	0.003	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.881	-0.906	37.414	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	273	PHE	0	-0.041	-0.026	40.093	0.002	0.002	0.000	0.000	0.000	0.000
271	A	274	THR	0	-0.001	0.001	43.330	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.055	-0.027	45.457	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.866	-0.937	47.203	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.894	-0.945	50.617	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.007	0.009	49.483	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	THR	0	0.007	0.004	51.597	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.847	0.897	50.464	0.024	0.024	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.035	-0.007	54.473	0.001	0.001	0.000	0.000	0.000	0.000
279	A	282	SER	0	0.022	0.005	56.480	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	LEU	0	0.025	0.005	52.686	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	284	PRO	0	0.033	0.028	55.754	0.001	0.001	0.000	0.000	0.000	0.000
282	A	285	LEU	0	-0.001	0.003	57.049	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	286	ASN	0	-0.030	-0.013	53.957	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	287	GLN	0	0.067	0.010	53.193	0.001	0.001	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.838	0.906	46.715	0.034	0.034	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.778	0.906	52.599	0.019	0.019	0.000	0.000	0.000	0.000
287	A	290	LEU	0	0.019	0.021	55.016	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	VAL	0	0.031	0.007	51.650	0.001	0.001	0.000	0.000	0.000	0.000
289	A	292	ALA	0	0.016	0.003	51.312	0.001	0.001	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.814	0.894	52.676	0.017	0.017	0.000	0.000	0.000	0.000
291	A	294	ARG	1	0.768	0.847	56.117	0.016	0.016	0.000	0.000	0.000	0.000
292	A	295	ALA	0	0.018	0.012	50.868	0.001	0.001	0.000	0.000	0.000	0.000
293	A	296	LEU	0	0.014	0.005	52.789	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	PHE	0	-0.008	-0.007	54.043	0.001	0.001	0.000	0.000	0.000	0.000
295	A	298	GLU	-1	-0.809	-0.838	52.746	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	299	MET	0	-0.008	0.040	48.352	0.001	0.001	0.000	0.000	0.000	0.000
297	A	300	ARG	1	0.834	0.886	52.664	0.010	0.010	0.000	0.000	0.000	0.000
298	A	301	LYS	1	0.834	0.909	53.069	0.002	0.002	0.000	0.000	0.000	0.000
299	A	302	GLY	0	-0.013	-0.011	52.026	0.001	0.001	0.000	0.000	0.000	0.000
300	A	303	ALA	0	-0.050	-0.005	49.797	0.001	0.001	0.000	0.000	0.000	0.000
301	A	304	VAL	0	0.021	-0.004	43.278	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.039	0.005	44.580	0.000	0.000	0.000	0.000	0.000	0.000
303	A	306	ASN	0	-0.077	-0.038	38.168	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	307	VAL	0	0.006	-0.007	41.565	0.001	0.001	0.000	0.000	0.000	0.000
305	A	308	GLY	0	0.044	0.040	40.096	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	309	VAL	0	-0.020	-0.018	38.315	0.001	0.001	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.014	0.016	41.254	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	311	ILE	0	-0.077	-0.039	44.382	0.001	0.001	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.080	0.031	47.250	0.001	0.001	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.763	-0.856	43.840	-0.034	-0.034	0.000	0.000	0.000	0.000
311	A	314	GLY	0	-0.002	-0.002	45.734	0.001	0.001	0.000	0.000	0.000	0.000
312	A	315	ILE	0	0.019	0.008	47.440	0.001	0.001	0.000	0.000	0.000	0.000
313	A	316	GLY	0	0.029	0.022	47.963	0.002	0.002	0.000	0.000	0.000	0.000
314	A	317	LEU	0	-0.033	-0.018	48.392	0.001	0.001	0.000	0.000	0.000	0.000
315	A	318	VAL	0	0.004	-0.002	51.147	0.001	0.001	0.000	0.000	0.000	0.000
316	A	319	ALA	0	0.032	0.017	51.608	0.001	0.001	0.000	0.000	0.000	0.000
317	A	320	ARG	1	0.850	0.932	52.105	0.017	0.017	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-0.872	-0.928	54.039	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.784	-0.896	56.997	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	323	GLY	0	-0.010	0.007	57.426	0.001	0.001	0.000	0.000	0.000	0.000
321	A	324	CYS	0	-0.036	-0.030	56.054	0.001	0.001	0.000	0.000	0.000	0.000
322	A	325	ALA	0	-0.018	-0.014	50.683	0.000	0.000	0.000	0.000	0.000	0.000
323	A	326	ASP	-1	-0.930	-0.959	50.670	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	327	ASP	-1	-0.857	-0.908	51.810	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	328	PHE	0	-0.007	-0.008	48.606	0.000	0.000	0.000	0.000	0.000	0.000
326	A	329	ILE	0	-0.009	0.008	44.004	0.000	0.000	0.000	0.000	0.000	0.000
327	A	330	LEU	0	-0.009	0.004	43.595	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	331	THR	0	-0.020	-0.011	38.990	0.001	0.001	0.000	0.000	0.000	0.000
329	A	332	VAL	0	0.015	0.006	35.217	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.785	-0.896	33.422	-0.033	-0.033	0.000	0.000	0.000	0.000
331	A	334	THR	0	-0.015	-0.036	30.338	0.002	0.002	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.041	0.021	30.704	0.000	0.000	0.000	0.000	0.000	0.000
333	A	336	PRO	0	-0.033	-0.017	33.005	0.005	0.005	0.000	0.000	0.000	0.000
334	A	337	ILE	0	0.021	0.020	36.230	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	338	GLY	0	0.078	0.025	39.645	0.002	0.002	0.000	0.000	0.000	0.000
336	A	339	GLY	0	0.012	0.007	41.348	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	340	ILE	0	-0.041	-0.017	43.523	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	341	THR	0	0.013	-0.005	43.393	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	342	SER	0	0.040	0.029	44.601	0.001	0.001	0.000	0.000	0.000	0.000
340	A	343	GLN	0	0.015	-0.010	46.512	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	344	GLY	0	0.018	0.008	47.711	0.000	0.000	0.000	0.000	0.000	0.000
342	A	345	ILE	0	-0.036	-0.010	45.817	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	346	ALA	0	0.021	0.011	42.142	0.000	0.000	0.000	0.000	0.000	0.000
344	A	347	PHE	0	-0.021	-0.013	41.398	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	348	GLY	0	-0.002	-0.014	37.921	0.001	0.001	0.000	0.000	0.000	0.000
346	A	349	ALA	0	0.004	0.009	36.147	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	350	ASN	0	0.000	0.011	38.276	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.042	0.026	39.616	0.000	0.000	0.000	0.000	0.000	0.000
349	A	352	ASN	0	-0.011	-0.013	42.062	0.000	0.000	0.000	0.000	0.000	0.000
350	A	353	THR	0	0.008	0.009	38.496	0.002	0.002	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.916	0.959	41.228	0.004	0.004	0.000	0.000	0.000	0.000
352	A	355	ALA	0	-0.010	-0.002	37.946	0.003	0.003	0.000	0.000	0.000	0.000
353	A	356	ILE	0	-0.018	-0.011	32.394	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	357	LEU	0	-0.014	0.007	32.929	0.005	0.005	0.000	0.000	0.000	0.000
355	A	358	ASP	-1	-0.836	-0.889	27.425	0.008	0.008	0.000	0.000	0.000	0.000
356	A	359	MET	0	-0.034	-0.009	25.961	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	360	THR	0	-0.039	-0.026	25.839	0.000	0.000	0.000	0.000	0.000	0.000
358	A	361	SER	0	-0.026	-0.052	28.553	0.002	0.002	0.000	0.000	0.000	0.000
359	A	362	GLN	0	-0.067	-0.023	31.512	0.004	0.004	0.000	0.000	0.000	0.000
360	A	363	PHE	0	0.014	0.018	29.996	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.797	-0.858	31.039	0.012	0.012	0.000	0.000	0.000	0.000
362	A	365	PHE	0	-0.037	-0.011	33.801	0.001	0.001	0.000	0.000	0.000	0.000
363	A	366	TYR	0	-0.015	-0.031	36.030	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	367	HIS	0	0.004	-0.008	32.116	0.003	0.003	0.000	0.000	0.000	0.000
365	A	368	GLY	0	-0.013	0.008	37.143	0.000	0.000	0.000	0.000	0.000	0.000
366	A	369	GLY	0	-0.002	-0.004	39.749	0.001	0.001	0.000	0.000	0.000	0.000
367	A	370	GLY	0	-0.049	-0.021	40.924	0.001	0.001	0.000	0.000	0.000	0.000
368	A	371	LEU	0	-0.054	-0.009	40.237	0.000	0.000	0.000	0.000	0.000	0.000
369	A	372	ASP	-1	-0.805	-0.902	43.946	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	373	VAL	0	-0.056	-0.039	46.600	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	374	CYS	0	-0.039	0.005	43.026	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	375	TYR	0	0.017	-0.004	44.447	0.000	0.000	0.000	0.000	0.000	0.000
373	A	376	LEU	0	0.004	0.007	40.790	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	377	SER	0	0.003	-0.022	42.598	0.002	0.002	0.000	0.000	0.000	0.000
375	A	378	PHE	0	0.051	0.026	43.535	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	379	ALA	0	-0.051	-0.011	42.966	0.000	0.000	0.000	0.000	0.000	0.000
377	A	380	GLU	-1	-0.910	-0.959	45.019	-0.043	-0.043	0.000	0.000	0.000	0.000
378	A	381	VAL	0	0.002	-0.001	46.747	0.000	0.000	0.000	0.000	0.000	0.000
379	A	382	ASP	-1	-0.751	-0.867	48.873	-0.029	-0.029	0.000	0.000	0.000	0.000
380	A	383	GLN	0	0.007	-0.019	51.048	0.002	0.002	0.000	0.000	0.000	0.000
381	A	384	HIS	0	-0.087	-0.048	50.555	0.003	0.003	0.000	0.000	0.000	0.000
382	A	385	GLY	0	-0.010	-0.003	51.134	0.001	0.001	0.000	0.000	0.000	0.000
383	A	386	ASN	0	-0.046	-0.022	45.961	0.001	0.001	0.000	0.000	0.000	0.000
384	A	387	VAL	0	-0.023	-0.017	44.145	0.000	0.000	0.000	0.000	0.000	0.000
385	A	388	GLY	0	0.033	0.023	42.418	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	389	VAL	0	-0.042	-0.039	38.254	0.001	0.001	0.000	0.000	0.000	0.000
387	A	390	HIS	0	0.020	0.027	35.251	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	391	LYS	1	0.790	0.882	35.094	0.064	0.064	0.000	0.000	0.000	0.000
389	A	392	PHE	0	-0.002	0.003	38.570	0.004	0.004	0.000	0.000	0.000	0.000
390	A	393	ASN	0	-0.051	-0.029	40.949	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	394	GLY	0	0.016	0.014	40.389	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	395	LYS	1	0.787	0.896	35.186	0.089	0.089	0.000	0.000	0.000	0.000
393	A	396	ILE	0	0.017	0.001	31.513	0.005	0.005	0.000	0.000	0.000	0.000
394	A	397	MET	0	-0.033	-0.009	33.567	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	398	GLY	0	0.051	0.021	32.304	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	399	THR	0	-0.036	-0.030	32.757	0.003	0.003	0.000	0.000	0.000	0.000
397	A	400	GLY	0	0.004	0.006	32.102	0.004	0.004	0.000	0.000	0.000	0.000
398	A	401	GLY	0	0.045	0.011	33.112	0.001	0.001	0.000	0.000	0.000	0.000
399	A	402	PHE	0	0.023	0.008	34.438	0.004	0.004	0.000	0.000	0.000	0.000
400	A	403	ILE	0	0.022	0.022	35.258	0.003	0.003	0.000	0.000	0.000	0.000
401	A	404	ASP	-1	-0.789	-0.907	32.690	-0.031	-0.031	0.000	0.000	0.000	0.000
402	A	405	ILE	0	0.014	0.026	35.892	0.004	0.004	0.000	0.000	0.000	0.000
403	A	406	SER	0	-0.030	-0.031	39.138	0.003	0.003	0.000	0.000	0.000	0.000
404	A	407	ALA	0	-0.014	0.003	39.206	0.001	0.001	0.000	0.000	0.000	0.000
405	A	408	THR	0	0.022	-0.007	40.129	0.001	0.001	0.000	0.000	0.000	0.000
406	A	409	SER	0	-0.022	-0.027	41.987	0.003	0.003	0.000	0.000	0.000	0.000
407	A	410	LYS	1	0.858	0.936	44.205	0.003	0.003	0.000	0.000	0.000	0.000
408	A	411	LYS	1	0.824	0.911	47.870	0.012	0.012	0.000	0.000	0.000	0.000
409	A	412	ILE	0	0.000	0.000	45.086	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	413	ILE	0	0.001	-0.002	47.541	0.000	0.000	0.000	0.000	0.000	0.000
411	A	414	PHE	0	0.043	0.033	43.948	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	415	CYS	0	-0.066	-0.029	47.616	0.002	0.002	0.000	0.000	0.000	0.000
413	A	416	GLY	0	-0.002	-0.025	47.921	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	417	THR	0	-0.061	-0.057	50.039	0.001	0.001	0.000	0.000	0.000	0.000
415	A	418	LEU	0	0.030	0.023	52.503	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	419	THR	0	-0.009	-0.013	54.123	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	420	ALA	0	0.021	0.017	50.392	0.000	0.000	0.000	0.000	0.000	0.000
418	A	421	GLY	0	0.021	0.010	51.622	0.000	0.000	0.000	0.000	0.000	0.000
419	A	422	SER	0	-0.051	-0.051	52.568	0.001	0.001	0.000	0.000	0.000	0.000
420	A	423	LEU	0	0.032	0.045	54.655	0.001	0.001	0.000	0.000	0.000	0.000
421	A	424	LYS	1	0.813	0.901	55.799	0.031	0.031	0.000	0.000	0.000	0.000
422	A	425	THR	0	0.024	0.010	58.257	0.001	0.001	0.000	0.000	0.000	0.000
423	A	426	GLU	-1	-0.896	-0.926	59.940	-0.022	-0.022	0.000	0.000	0.000	0.000
424	A	427	ILE	0	-0.021	-0.016	59.918	0.000	0.000	0.000	0.000	0.000	0.000
425	A	428	ALA	0	0.019	0.017	64.179	0.000	0.000	0.000	0.000	0.000	0.000
426	A	429	ASP	-1	-0.903	-0.948	67.885	-0.015	-0.015	0.000	0.000	0.000	0.000
427	A	430	GLY	0	-0.008	-0.004	67.731	0.001	0.001	0.000	0.000	0.000	0.000
428	A	431	LYS	1	0.831	0.915	67.340	0.015	0.015	0.000	0.000	0.000	0.000
429	A	432	LEU	0	-0.010	0.001	60.572	0.000	0.000	0.000	0.000	0.000	0.000
430	A	433	ASN	0	-0.019	-0.032	64.317	0.001	0.001	0.000	0.000	0.000	0.000
431	A	434	ILE	0	0.027	0.012	60.885	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	435	VAL	0	-0.016	0.003	62.332	0.000	0.000	0.000	0.000	0.000	0.000
433	A	436	GLN	0	0.005	-0.002	59.630	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	437	GLU	-1	-0.655	-0.789	59.191	-0.027	-0.027	0.000	0.000	0.000	0.000
435	A	438	GLY	0	-0.059	-0.021	55.848	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	439	ARG	1	0.859	0.918	52.263	0.040	0.040	0.000	0.000	0.000	0.000
437	A	440	VAL	0	-0.007	-0.001	50.204	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	441	LYS	1	0.870	0.924	53.589	0.028	0.028	0.000	0.000	0.000	0.000
439	A	442	LYS	1	0.768	0.884	47.796	0.036	0.036	0.000	0.000	0.000	0.000
440	A	443	PHE	0	-0.001	0.011	50.730	0.000	0.000	0.000	0.000	0.000	0.000
441	A	444	ILE	0	0.060	0.040	48.155	0.001	0.001	0.000	0.000	0.000	0.000
442	A	445	ARG	1	0.845	0.898	52.733	0.025	0.025	0.000	0.000	0.000	0.000
443	A	446	GLU	-1	-0.795	-0.884	49.124	-0.026	-0.026	0.000	0.000	0.000	0.000
444	A	447	LEU	0	-0.033	-0.001	44.202	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	448	PRO	0	-0.031	0.000	43.208	0.000	0.000	0.000	0.000	0.000	0.000
446	A	449	GLU	-1	-0.779	-0.885	37.498	-0.064	-0.064	0.000	0.000	0.000	0.000
447	A	450	ILE	0	0.000	0.019	41.312	0.000	0.000	0.000	0.000	0.000	0.000
448	A	451	THR	0	-0.001	-0.024	37.724	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	452	PHE	0	0.014	-0.001	39.704	0.001	0.001	0.000	0.000	0.000	0.000
450	A	453	SER	0	0.020	0.005	42.470	0.000	0.000	0.000	0.000	0.000	0.000
451	A	454	GLY	0	0.051	0.019	45.264	0.001	0.001	0.000	0.000	0.000	0.000
452	A	455	LYS	1	0.827	0.888	47.560	0.017	0.017	0.000	0.000	0.000	0.000
453	A	456	ILE	0	0.004	-0.001	42.899	0.001	0.001	0.000	0.000	0.000	0.000
454	A	457	ALA	0	0.016	0.008	46.321	0.002	0.002	0.000	0.000	0.000	0.000
455	A	458	LEU	0	-0.004	0.011	47.508	0.001	0.001	0.000	0.000	0.000	0.000
456	A	459	GLU	-1	-0.806	-0.889	48.024	-0.012	-0.012	0.000	0.000	0.000	0.000
457	A	460	ARG	1	0.759	0.867	40.662	0.014	0.014	0.000	0.000	0.000	0.000
458	A	461	GLY	0	-0.027	-0.005	48.156	0.001	0.001	0.000	0.000	0.000	0.000
459	A	462	LEU	0	-0.065	-0.022	45.260	0.001	0.001	0.000	0.000	0.000	0.000
460	A	463	ASP	-1	-0.792	-0.858	49.819	-0.013	-0.013	0.000	0.000	0.000	0.000
461	A	464	VAL	0	0.000	-0.005	48.875	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	465	ARG	1	0.710	0.793	51.036	0.015	0.015	0.000	0.000	0.000	0.000
463	A	466	TYR	0	-0.001	-0.033	49.414	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	467	ILE	0	0.004	0.004	52.147	0.001	0.001	0.000	0.000	0.000	0.000
465	A	468	THR	0	-0.070	-0.043	52.635	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	469	GLU	-1	-0.768	-0.905	54.994	-0.026	-0.026	0.000	0.000	0.000	0.000
467	A	470	ARG	1	0.763	0.840	57.171	0.026	0.026	0.000	0.000	0.000	0.000
468	A	471	ALA	0	0.028	0.015	58.681	0.001	0.001	0.000	0.000	0.000	0.000
469	A	472	VAL	0	-0.014	0.008	56.251	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	473	PHE	0	0.037	0.009	55.631	0.001	0.001	0.000	0.000	0.000	0.000
471	A	474	THR	0	-0.018	-0.015	55.158	0.000	0.000	0.000	0.000	0.000	0.000
472	A	475	LEU	0	-0.022	0.022	50.693	0.000	0.000	0.000	0.000	0.000	0.000
473	A	476	LYS	1	0.863	0.929	54.673	0.013	0.013	0.000	0.000	0.000	0.000
474	A	477	GLU	-1	-0.855	-0.941	55.448	-0.013	-0.013	0.000	0.000	0.000	0.000
475	A	478	ASP	-1	-0.885	-0.921	56.979	-0.014	-0.014	0.000	0.000	0.000	0.000
476	A	479	GLY	0	0.037	0.024	55.952	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	480	LEU	0	-0.033	-0.019	52.931	0.001	0.001	0.000	0.000	0.000	0.000
478	A	481	HIS	0	0.026	0.002	56.898	0.000	0.000	0.000	0.000	0.000	0.000
479	A	482	LEU	0	-0.035	-0.014	59.317	0.000	0.000	0.000	0.000	0.000	0.000
480	A	483	ILE	0	-0.015	-0.023	58.588	0.001	0.001	0.000	0.000	0.000	0.000
481	A	484	GLU	-1	-0.776	-0.870	61.132	-0.014	-0.014	0.000	0.000	0.000	0.000
482	A	485	ILE	0	0.033	0.017	61.881	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	486	ALA	0	0.035	0.012	62.334	0.001	0.001	0.000	0.000	0.000	0.000
484	A	487	PRO	0	-0.015	0.003	64.262	0.000	0.000	0.000	0.000	0.000	0.000
485	A	488	GLY	0	0.006	-0.007	66.897	0.000	0.000	0.000	0.000	0.000	0.000
486	A	489	VAL	0	-0.033	-0.001	63.537	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	490	ASP	-1	-0.813	-0.893	66.740	-0.017	-0.017	0.000	0.000	0.000	0.000
488	A	491	LEU	0	0.023	0.007	65.216	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	492	GLN	0	-0.045	-0.032	65.678	0.000	0.000	0.000	0.000	0.000	0.000
490	A	493	LYS	1	0.895	0.921	65.739	0.018	0.018	0.000	0.000	0.000	0.000
491	A	494	ASP	-1	-0.845	-0.923	63.816	-0.022	-0.022	0.000	0.000	0.000	0.000
492	A	495	ILE	0	0.003	-0.012	60.635	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	496	LEU	0	0.030	0.017	61.166	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	497	ASP	-1	-0.857	-0.915	61.983	-0.022	-0.022	0.000	0.000	0.000	0.000
495	A	498	LYS	1	0.720	0.856	58.650	0.024	0.024	0.000	0.000	0.000	0.000
496	A	499	MET	0	-0.015	0.026	56.550	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	500	ASP	-1	-0.847	-0.908	55.265	-0.030	-0.030	0.000	0.000	0.000	0.000
498	A	501	PHE	0	-0.055	-0.022	54.009	0.001	0.001	0.000	0.000	0.000	0.000
499	A	502	THR	0	0.005	0.000	58.698	0.000	0.000	0.000	0.000	0.000	0.000
500	A	503	PRO	0	0.007	0.014	59.337	0.000	0.000	0.000	0.000	0.000	0.000
501	A	504	VAL	0	0.023	0.011	60.586	0.000	0.000	0.000	0.000	0.000	0.000
502	A	505	ILE	0	-0.017	-0.016	62.732	0.000	0.000	0.000	0.000	0.000	0.000
503	A	506	SER	0	0.029	0.030	63.832	0.001	0.001	0.000	0.000	0.000	0.000
504	A	507	PRO	0	-0.018	-0.020	65.676	0.000	0.000	0.000	0.000	0.000	0.000
505	A	508	GLU	-1	-0.964	-0.983	66.240	-0.009	-0.009	0.000	0.000	0.000	0.000
506	A	509	LEU	0	-0.085	-0.021	64.545	0.000	0.000	0.000	0.000	0.000	0.000
507	A	510	LYS	1	0.853	0.931	63.301	0.013	0.013	0.000	0.000	0.000	0.000
508	A	511	LEU	0	0.032	0.001	66.077	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	512	MET	0	-0.076	-0.014	59.082	0.000	0.000	0.000	0.000	0.000	0.000
510	A	513	ASP	-1	-0.768	-0.867	63.109	-0.012	-0.012	0.000	0.000	0.000	0.000
511	A	514	GLU	-1	-0.823	-0.929	64.264	-0.013	-0.013	0.000	0.000	0.000	0.000
512	A	515	ARG	1	0.784	0.862	64.455	0.010	0.010	0.000	0.000	0.000	0.000
513	A	516	LEU	0	-0.042	-0.024	59.015	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	517	PHE	0	-0.041	-0.026	61.332	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	518	ILE	0	0.027	0.007	64.053	0.000	0.000	0.000	0.000	0.000	0.000
516	A	519	ASP	-1	-0.852	-0.921	61.426	-0.019	-0.019	0.000	0.000	0.000	0.000
517	A	520	ALA	0	-0.017	-0.013	63.806	0.000	0.000	0.000	0.000	0.000	0.000
518	A	521	ALA	0	0.003	0.015	62.393	0.000	0.000	0.000	0.000	0.000	0.000
519	A	522	MET	0	-0.058	-0.029	60.684	0.000	0.000	0.000	0.000	0.000	0.000
520	A	523	GLY	0	0.007	0.017	63.376	0.001	0.001	0.000	0.000	0.000	0.000
521	A	524	PHE	0	-0.041	-0.035	56.653	0.000	0.000	0.000	0.000	0.000	0.000
522	A	525	VAL	0	0.005	-0.003	60.792	0.000	0.000	0.000	0.000	0.000	0.000
523	A	526	LEU	0	-0.009	0.010	54.671	0.000	0.000	0.000	0.000	0.000	0.000
524	A	527	PRO	0	-0.019	-0.005	58.163	0.001	0.001	0.000	0.000	0.000	0.000
525	A	528	GLU	-1	-0.872	-0.945	57.382	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	529	ALA	0	-0.027	-0.006	56.231	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:VAL)