FMO DATABASE

FMODB ID: LNJ89

Calculation Name: 2F82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F82

Chain ID: A

ChEMBL ID:

UniProt ID: Q9M6U3

Base Structure: X-ray

Registration Date: 2023-09-21

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	450
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8592365.091045
FMO2-HF: Nuclear repulsion	8414570.566872
FMO2-HF: Total energy	-177794.524173
FMO2-MP2: Total energy	-178305.230697

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-12.14	-5.317	5.031	-4.446	-7.407	-0.033

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.027

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	4	ASN	0	-0.020	-0.017	3.880	-1.504	-0.143	-0.015	-0.669	-0.676	0.003
4	A	5	VAL	0	0.038	0.032	2.667	-0.431	-0.024	0.579	-0.232	-0.753	-0.001
5	A	6	GLY	0	-0.002	-0.007	5.344	0.216	0.228	-0.001	-0.001	-0.011	0.000
6	A	7	ILE	0	-0.017	-0.003	8.646	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.005	0.012	8.462	0.068	0.068	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.003	-0.003	11.966	0.073	0.073	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.016	-0.010	15.471	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.780	-0.850	18.257	-0.088	-0.088	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.007	-0.010	21.768	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.020	-0.031	24.640	0.014	0.014	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.034	0.000	27.933	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.011	0.013	30.909	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.006	0.016	34.397	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.030	0.023	36.738	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.022	-0.009	38.070	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.027	0.017	39.995	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.030	0.005	41.533	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.013	-0.031	39.115	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.806	-0.894	43.517	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.017	0.008	46.597	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.002	-0.002	43.656	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.782	-0.873	46.267	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.004	-0.009	48.837	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	HIS	1	0.763	0.877	49.750	0.051	0.051	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.782	-0.848	47.894	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.015	0.008	51.452	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.079	-0.041	49.732	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.001	0.003	50.744	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.864	0.906	49.934	0.037	0.037	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.028	0.017	47.183	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.911	0.966	45.955	0.055	0.055	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.090	-0.083	42.738	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.030	-0.010	41.767	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.024	-0.003	41.935	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.039	-0.012	42.548	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.007	0.004	39.272	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.005	0.012	38.254	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.015	-0.011	34.560	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.758	-0.866	37.923	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	43	CYS	0	-0.081	-0.035	37.763	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.048	-0.005	37.218	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.018	0.003	34.527	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.014	-0.022	35.847	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.028	0.024	34.061	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.037	0.012	36.639	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.737	-0.888	38.729	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.035	-0.002	38.742	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.784	-0.885	34.401	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.696	-0.820	32.380	-0.121	-0.121	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.051	0.031	28.167	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.003	0.036	27.744	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.017	0.003	28.275	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.016	0.005	28.516	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.019	-0.014	24.123	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.033	-0.018	24.498	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.008	0.028	26.270	0.007	0.007	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.020	0.019	23.023	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.046	0.013	20.083	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.060	-0.032	21.626	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.030	-0.024	23.884	0.014	0.014	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.011	0.010	16.661	0.011	0.011	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.018	-0.006	17.798	0.010	0.010	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.875	-0.917	20.433	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.851	0.904	23.177	0.094	0.094	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.042	-0.047	17.766	0.016	0.016	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.852	0.938	18.716	0.024	0.024	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.019	0.003	14.911	0.013	0.013	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.766	-0.870	17.540	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.026	-0.001	17.082	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.845	0.902	17.602	0.065	0.065	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.049	-0.016	13.043	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.034	-0.005	12.387	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.089	0.054	11.321	0.064	0.064	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.761	0.863	10.775	0.817	0.817	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.021	-0.011	12.968	0.019	0.019	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.804	-0.868	14.035	-0.621	-0.621	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.026	-0.014	17.435	0.013	0.013	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.008	0.012	20.437	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.012	-0.034	21.855	0.018	0.018	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.871	-0.956	25.675	-0.163	-0.163	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.028	-0.029	28.928	0.014	0.014	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.027	-0.011	30.632	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.001	-0.002	31.020	0.009	0.009	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.802	-0.891	31.646	-0.133	-0.133	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.918	0.946	32.252	0.110	0.110	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.046	-0.021	30.674	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.814	0.905	28.737	0.152	0.152	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.001	0.014	24.707	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.074	0.024	24.864	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.797	0.894	17.913	0.398	0.398	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.065	-0.045	22.885	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.003	0.004	25.357	0.019	0.019	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.008	-0.008	21.912	0.011	0.011	0.000	0.000	0.000	0.000
96	A	97	MET	0	0.017	0.040	19.839	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.052	0.042	23.338	0.007	0.007	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.100	-0.047	22.951	0.020	0.020	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.018	-0.007	17.274	0.011	0.011	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.851	-0.935	22.393	-0.151	-0.151	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.836	0.911	25.122	0.131	0.131	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.071	-0.030	22.101	0.016	0.016	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.020	0.008	22.636	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.057	-0.020	16.177	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.029	-0.014	19.978	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.924	-0.935	15.885	-0.389	-0.389	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.006	0.016	15.219	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.722	-0.844	12.043	-0.821	-0.821	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.013	-0.005	15.360	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.002	-0.007	16.839	0.047	0.047	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.720	-0.858	19.663	-0.266	-0.266	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.058	-0.030	19.508	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.002	-0.019	21.684	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.056	-0.041	24.826	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.035	0.018	26.496	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.030	-0.014	26.258	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.009	-0.009	19.767	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.002	-0.002	21.456	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.062	0.003	19.912	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.004	-0.019	17.687	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.029	0.007	16.509	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.071	0.035	15.841	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.021	-0.007	12.382	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.020	-0.019	11.841	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.065	-0.029	11.269	-0.137	-0.137	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.008	-0.012	10.409	-0.134	-0.134	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.030	-0.009	7.318	-0.240	-0.240	0.000	0.000	0.000	0.000
128	A	129	ASN	0	0.007	-0.017	6.282	-0.437	-0.437	0.000	0.000	0.000	0.000
129	A	130	TRP	0	-0.025	-0.008	7.277	-0.393	-0.393	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.022	0.033	2.411	-0.611	-0.359	0.706	-0.293	-0.665	-0.002
131	A	132	GLU	-1	-0.945	-0.972	2.642	-6.641	-4.723	1.878	-1.646	-2.150	-0.016
132	A	133	SER	0	-0.071	-0.033	3.676	0.552	0.509	-0.002	0.097	-0.053	0.000
133	A	134	ASN	0	-0.027	-0.040	5.705	-0.555	-0.555	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.017	-0.012	8.023	0.274	0.274	0.000	0.000	0.000	0.000
135	A	136	TRP	0	-0.069	-0.011	2.468	-3.149	-0.855	1.399	-1.300	-2.393	-0.016
136	A	137	ASP	-1	-0.749	-0.888	6.294	-0.785	-0.785	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.033	-0.015	6.331	0.351	0.351	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.711	0.842	7.236	0.692	0.692	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.019	-0.001	7.953	-0.242	-0.242	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.043	0.026	9.205	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.055	-0.038	10.695	0.092	0.092	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.030	0.017	13.136	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.013	-0.010	15.772	0.039	0.039	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.042	0.017	19.553	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.005	-0.003	21.842	0.023	0.023	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.678	-0.799	25.485	-0.186	-0.186	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.024	-0.050	28.892	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.037	0.039	32.607	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.005	-0.005	35.345	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.009	0.008	36.256	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.069	0.036	41.541	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.882	-0.930	44.615	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.034	0.021	45.302	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.032	-0.045	45.063	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.030	0.028	40.240	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.865	0.936	40.481	0.058	0.058	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.004	-0.003	40.965	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.037	-0.017	37.298	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.034	0.019	36.278	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.028	0.010	33.953	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.022	-0.016	31.834	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.007	-0.012	27.699	0.006	0.006	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.029	-0.007	25.051	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.022	-0.007	19.891	0.013	0.013	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.006	0.006	18.996	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	167	MET	0	0.002	-0.016	14.865	0.031	0.031	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.008	0.020	11.790	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.022	-0.016	7.457	0.031	0.031	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.059	0.014	5.915	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	171	PRO	0	-0.005	-0.004	2.579	-0.893	-0.319	0.488	-0.384	-0.677	-0.001
171	A	172	ASP	-1	-0.858	-0.939	4.718	1.497	1.545	-0.001	-0.018	-0.029	0.000
172	A	173	ALA	0	0.003	0.020	7.347	0.055	0.055	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.019	-0.004	9.938	0.052	0.052	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.023	-0.014	12.247	0.023	0.023	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.031	0.033	8.700	-0.098	-0.098	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.060	0.002	9.260	0.076	0.076	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.742	-0.810	10.384	-0.166	-0.166	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.031	-0.035	8.184	0.128	0.128	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.907	0.953	11.454	0.411	0.411	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.006	0.024	14.644	0.028	0.028	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.960	0.971	10.958	0.669	0.669	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.011	0.007	18.105	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.028	0.012	20.013	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	HIS	0	0.028	0.028	22.673	0.009	0.009	0.000	0.000	0.000	0.000
185	A	186	MET	0	-0.023	-0.009	21.463	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.002	0.007	27.268	0.005	0.005	0.000	0.000	0.000	0.000
187	A	188	HIS	0	0.026	0.029	30.915	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.048	-0.027	33.200	0.009	0.009	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.017	0.002	35.359	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.755	-0.850	34.102	-0.124	-0.124	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.008	-0.013	33.819	0.007	0.007	0.000	0.000	0.000	0.000
192	A	193	TYR	0	0.022	0.009	34.635	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.903	0.945	33.736	0.133	0.133	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.014	0.006	37.306	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.000	-0.006	39.447	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.030	-0.008	37.450	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.031	0.008	39.715	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.050	-0.029	41.090	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.740	-0.860	36.256	-0.121	-0.121	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.034	0.001	38.822	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	PRO	0	-0.004	0.010	37.624	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.026	-0.013	39.576	0.006	0.006	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.014	-0.023	39.031	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.782	-0.859	40.105	-0.077	-0.077	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.047	0.014	40.486	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.868	0.921	40.883	0.076	0.076	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.008	0.010	38.542	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.022	-0.011	36.517	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	GLN	0	0.009	0.000	35.897	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.029	0.010	36.546	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	CYS	0	-0.019	-0.015	33.710	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.025	-0.018	29.598	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.005	-0.002	31.562	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	215	MET	0	0.009	0.019	32.614	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.022	-0.010	28.374	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.008	0.012	27.827	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.716	-0.820	28.399	-0.101	-0.101	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.050	-0.022	28.780	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	CYS	0	-0.048	-0.022	24.027	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.013	-0.038	24.421	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.899	0.951	26.069	0.140	0.140	0.000	0.000	0.000	0.000
222	A	223	HIS	0	-0.023	-0.016	23.399	0.008	0.008	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.012	0.002	20.051	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	225	CYS	0	-0.002	-0.006	22.708	0.006	0.006	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.007	-0.003	25.013	0.014	0.014	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.763	0.882	17.499	0.284	0.284	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.008	-0.006	21.287	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.905	-0.933	22.466	-0.056	-0.056	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.851	0.921	21.984	0.123	0.123	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.071	-0.039	16.175	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.788	-0.900	20.534	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.012	0.010	23.067	0.012	0.012	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.778	0.889	24.827	0.041	0.041	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.731	-0.868	27.048	-0.079	-0.079	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.047	-0.013	23.208	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	SER	0	0.025	-0.002	27.294	0.003	0.003	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.012	-0.011	27.761	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	239	ASN	0	-0.005	-0.021	28.747	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.814	-0.863	24.872	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.010	-0.003	22.918	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.826	-0.884	23.395	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	243	TYR	0	0.005	-0.010	23.583	0.006	0.006	0.000	0.000	0.000	0.000
243	A	244	PHE	0	0.006	0.002	23.641	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.002	0.000	22.319	0.010	0.010	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.030	0.003	24.090	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	247	HIS	0	0.036	0.022	26.000	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.026	-0.023	26.891	0.014	0.014	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.028	-0.001	29.699	0.005	0.005	0.000	0.000	0.000	0.000
249	A	250	TYR	0	0.045	-0.002	32.176	0.009	0.009	0.000	0.000	0.000	0.000
250	A	251	ASN	0	0.048	0.028	32.847	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.814	0.903	34.826	0.064	0.064	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.038	0.026	32.184	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.019	0.043	29.750	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.043	-0.035	32.166	0.003	0.003	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.832	0.898	34.956	0.074	0.074	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.026	-0.023	30.032	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.042	0.009	29.122	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.005	-0.012	31.642	0.003	0.003	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.793	0.854	32.822	0.090	0.090	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.001	0.012	27.611	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.022	0.018	31.706	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	TYR	0	0.021	0.014	34.606	0.005	0.005	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.080	-0.067	32.091	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.712	-0.817	31.243	-0.073	-0.073	0.000	0.000	0.000	0.000
265	A	266	PHE	0	0.000	0.009	33.954	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.040	-0.019	36.314	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.716	0.845	29.291	0.077	0.077	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.098	-0.044	35.572	0.005	0.005	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.052	0.033	32.586	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	SER	0	0.022	-0.009	32.300	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.104	-0.069	32.489	0.005	0.005	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.016	0.007	34.513	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.772	-0.878	38.002	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.901	-0.969	40.908	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.012	0.008	44.587	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.040	-0.033	40.396	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.899	0.931	40.916	0.027	0.027	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.919	-0.932	43.615	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.872	0.933	44.063	0.032	0.032	0.000	0.000	0.000	0.000
280	A	281	PHE	0	0.028	0.000	38.584	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	THR	0	0.019	0.006	44.122	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	PRO	0	-0.050	-0.018	46.745	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.048	-0.042	44.457	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	SER	0	-0.056	-0.038	44.270	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	SER	0	0.007	0.010	45.315	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.068	-0.019	44.476	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.002	-0.032	43.617	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.025	-0.008	36.795	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.857	-0.920	40.394	-0.078	-0.078	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.848	-0.885	42.154	-0.053	-0.053	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.082	-0.061	39.767	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	TYR	0	-0.001	0.008	36.498	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	294	GLN	0	0.002	-0.003	40.254	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.012	0.020	43.603	0.003	0.003	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.962	0.962	44.127	0.056	0.056	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.834	-0.899	45.343	-0.044	-0.044	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.073	0.071	40.782	0.002	0.002	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.829	-0.887	40.259	-0.071	-0.071	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.817	0.882	41.503	0.045	0.045	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.011	0.010	43.019	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.025	-0.006	38.185	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.045	-0.036	38.532	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	304	GLN	0	-0.102	-0.046	39.945	0.003	0.003	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.011	0.015	37.814	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.020	0.016	35.357	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.978	0.997	36.064	0.036	0.036	0.000	0.000	0.000	0.000
307	A	308	THR	0	0.040	0.012	36.999	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.011	-0.001	32.877	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.003	-0.006	32.495	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.914	-0.972	32.678	-0.050	-0.050	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.020	0.000	32.393	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.821	0.922	27.896	0.057	0.057	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.028	0.006	27.759	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	315	GLN	0	0.002	0.034	29.626	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.047	0.023	27.971	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.065	-0.044	25.526	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.053	-0.043	27.759	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.006	0.006	30.346	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	VAL	0	0.069	0.020	27.987	0.003	0.003	0.000	0.000	0.000	0.000
320	A	321	PRO	0	0.001	-0.014	28.475	0.002	0.002	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.800	0.901	31.142	0.067	0.067	0.000	0.000	0.000	0.000
322	A	323	GLN	0	0.001	-0.006	33.750	0.005	0.005	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.010	0.015	30.929	0.003	0.003	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.033	0.024	33.543	0.001	0.001	0.000	0.000	0.000	0.000
325	A	326	ASN	0	-0.030	-0.022	31.701	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	327	MET	0	-0.050	-0.001	27.932	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	328	TYR	0	-0.006	-0.038	27.594	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	329	THR	0	-0.061	-0.039	23.179	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	330	ALA	0	0.000	0.002	23.033	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	331	SER	0	-0.039	0.001	24.287	0.003	0.003	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.030	0.004	20.500	0.008	0.008	0.000	0.000	0.000	0.000
332	A	333	TYR	0	0.045	-0.012	17.396	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.075	0.032	21.647	0.008	0.008	0.000	0.000	0.000	0.000
334	A	335	ALA	0	0.005	0.015	24.934	0.014	0.014	0.000	0.000	0.000	0.000
335	A	336	PHE	0	-0.005	-0.017	17.281	0.010	0.010	0.000	0.000	0.000	0.000
336	A	337	ALA	0	0.030	0.009	22.311	0.011	0.011	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.058	-0.029	23.123	0.018	0.018	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.007	0.002	22.155	0.012	0.012	0.000	0.000	0.000	0.000
339	A	340	VAL	0	0.013	0.002	19.725	0.013	0.013	0.000	0.000	0.000	0.000
340	A	341	HIS	0	0.010	-0.005	22.930	0.013	0.013	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.042	-0.034	26.171	0.016	0.016	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.801	0.889	25.115	0.043	0.043	0.000	0.000	0.000	0.000
343	A	344	HIS	0	0.043	0.040	22.631	0.011	0.011	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.021	-0.030	22.908	0.004	0.004	0.000	0.000	0.000	0.000
345	A	346	ASP	-1	-0.837	-0.881	25.416	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.043	-0.038	20.629	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.032	0.023	19.598	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.005	0.001	18.763	0.009	0.009	0.000	0.000	0.000	0.000
349	A	350	LYS	1	0.815	0.937	19.704	0.013	0.013	0.000	0.000	0.000	0.000
350	A	351	ARG	1	0.688	0.801	18.250	0.091	0.091	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.022	-0.015	18.826	0.012	0.012	0.000	0.000	0.000	0.000
352	A	353	VAL	0	0.019	0.012	18.860	-0.029	-0.029	0.000	0.000	0.000	0.000
353	A	354	MET	0	-0.009	0.007	17.934	0.023	0.023	0.000	0.000	0.000	0.000
354	A	355	PHE	0	0.028	-0.001	20.859	-0.015	-0.015	0.000	0.000	0.000	0.000
355	A	356	SER	0	0.016	0.020	21.451	0.002	0.002	0.000	0.000	0.000	0.000
356	A	357	TYR	0	0.000	-0.031	23.406	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	358	GLY	0	0.012	0.015	26.301	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	359	SER	0	0.001	-0.023	27.854	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	360	GLY	0	0.018	0.025	30.472	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.056	-0.018	29.828	0.004	0.004	0.000	0.000	0.000	0.000
361	A	362	THR	0	-0.001	-0.016	24.344	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	363	ALA	0	0.024	0.011	24.349	0.001	0.001	0.000	0.000	0.000	0.000
363	A	364	THR	0	-0.012	-0.015	18.250	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	365	MET	0	-0.015	0.018	21.406	0.013	0.013	0.000	0.000	0.000	0.000
365	A	366	PHE	0	-0.020	-0.027	15.478	-0.021	-0.021	0.000	0.000	0.000	0.000
366	A	367	SER	0	0.022	-0.004	16.523	0.036	0.036	0.000	0.000	0.000	0.000
367	A	368	LEU	0	-0.011	0.005	13.294	-0.054	-0.054	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.882	0.931	13.546	0.106	0.106	0.000	0.000	0.000	0.000
369	A	370	LEU	0	-0.018	0.003	14.116	-0.021	-0.021	0.000	0.000	0.000	0.000
370	A	371	CYS	0	-0.047	-0.026	14.087	0.036	0.036	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.929	-0.969	16.187	0.097	0.097	0.000	0.000	0.000	0.000
372	A	373	ASN	0	0.011	0.005	11.539	0.082	0.082	0.000	0.000	0.000	0.000
373	A	374	GLN	0	-0.014	-0.002	14.774	0.011	0.011	0.000	0.000	0.000	0.000
374	A	375	SER	0	-0.001	0.001	16.196	-0.030	-0.030	0.000	0.000	0.000	0.000
375	A	376	PRO	0	0.007	-0.004	15.705	0.034	0.034	0.000	0.000	0.000	0.000
376	A	377	PHE	0	0.018	0.010	12.200	-0.043	-0.043	0.000	0.000	0.000	0.000
377	A	378	SER	0	0.062	0.024	14.638	0.003	0.003	0.000	0.000	0.000	0.000
378	A	379	LEU	0	0.044	0.021	17.004	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	380	SER	0	0.028	-0.003	19.524	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	381	ASN	0	-0.070	-0.028	19.495	0.006	0.006	0.000	0.000	0.000	0.000
381	A	382	ILE	0	0.009	0.003	15.955	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	383	ALA	0	-0.022	-0.013	20.541	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	384	SER	0	-0.057	-0.017	23.875	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	385	VAL	0	-0.004	-0.005	22.069	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	386	MET	0	-0.043	-0.012	21.990	-0.014	-0.014	0.000	0.000	0.000	0.000
386	A	387	ASP	-1	-0.823	-0.903	24.667	-0.056	-0.056	0.000	0.000	0.000	0.000
387	A	388	VAL	0	0.026	0.017	26.526	0.000	0.000	0.000	0.000	0.000	0.000
388	A	389	GLY	0	0.025	0.009	29.258	0.002	0.002	0.000	0.000	0.000	0.000
389	A	390	GLY	0	-0.046	-0.010	31.983	0.004	0.004	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.831	0.904	26.283	0.103	0.103	0.000	0.000	0.000	0.000
391	A	392	LEU	0	0.005	0.002	32.075	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.837	0.913	34.729	0.043	0.043	0.000	0.000	0.000	0.000
393	A	394	ALA	0	-0.050	-0.013	35.570	0.002	0.002	0.000	0.000	0.000	0.000
394	A	395	ARG	1	0.822	0.905	35.609	0.061	0.061	0.000	0.000	0.000	0.000
395	A	396	HIS	0	0.011	0.002	38.626	0.005	0.005	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.892	-0.937	41.789	-0.051	-0.051	0.000	0.000	0.000	0.000
397	A	398	TYR	0	-0.031	-0.023	43.697	0.002	0.002	0.000	0.000	0.000	0.000
398	A	399	ALA	0	0.037	0.012	45.769	0.000	0.000	0.000	0.000	0.000	0.000
399	A	400	PRO	0	0.025	-0.002	47.397	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	401	GLU	-1	-0.787	-0.872	48.260	-0.049	-0.049	0.000	0.000	0.000	0.000
401	A	402	LYS	1	0.868	0.933	47.658	0.046	0.046	0.000	0.000	0.000	0.000
402	A	403	PHE	0	0.024	0.018	41.184	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	404	VAL	0	0.019	0.005	45.072	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	405	GLU	-1	-0.819	-0.901	47.191	-0.050	-0.050	0.000	0.000	0.000	0.000
405	A	406	THR	0	-0.011	-0.012	42.338	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	407	MET	0	-0.052	-0.019	40.251	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	408	LYS	1	0.855	0.913	43.711	0.059	0.059	0.000	0.000	0.000	0.000
408	A	409	LEU	0	-0.016	0.012	44.616	0.000	0.000	0.000	0.000	0.000	0.000
409	A	410	MET	0	-0.006	-0.004	37.997	0.000	0.000	0.000	0.000	0.000	0.000
410	A	411	GLU	-1	-0.889	-0.941	42.197	-0.073	-0.073	0.000	0.000	0.000	0.000
411	A	412	HIS	0	-0.062	-0.024	44.146	0.001	0.001	0.000	0.000	0.000	0.000
412	A	413	ARG	1	0.786	0.873	41.258	0.072	0.072	0.000	0.000	0.000	0.000
413	A	414	TYR	0	-0.022	-0.017	36.518	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	415	GLY	0	0.011	0.007	39.509	0.003	0.003	0.000	0.000	0.000	0.000
415	A	416	ALA	0	-0.028	0.001	40.988	0.002	0.002	0.000	0.000	0.000	0.000
416	A	417	LYS	1	0.824	0.897	41.708	0.066	0.066	0.000	0.000	0.000	0.000
417	A	418	GLU	-1	-0.915	-0.955	43.751	-0.061	-0.061	0.000	0.000	0.000	0.000
418	A	419	PHE	0	-0.009	0.004	40.845	0.003	0.003	0.000	0.000	0.000	0.000
419	A	420	VAL	0	0.006	-0.009	44.214	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	421	THR	0	-0.027	-0.007	40.869	0.003	0.003	0.000	0.000	0.000	0.000
421	A	422	SER	0	0.037	0.013	44.300	0.003	0.003	0.000	0.000	0.000	0.000
422	A	423	LYS	1	0.784	0.876	42.695	0.061	0.061	0.000	0.000	0.000	0.000
423	A	424	GLU	-1	-0.864	-0.930	45.059	-0.049	-0.049	0.000	0.000	0.000	0.000
424	A	425	GLY	0	-0.013	0.008	47.483	0.000	0.000	0.000	0.000	0.000	0.000
425	A	426	ILE	0	-0.018	-0.014	41.456	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	427	LEU	0	-0.020	-0.021	39.964	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	428	ASP	-1	-0.919	-0.965	41.253	-0.048	-0.048	0.000	0.000	0.000	0.000
428	A	429	LEU	0	-0.014	0.005	41.734	0.002	0.002	0.000	0.000	0.000	0.000
429	A	430	LEU	0	-0.045	-0.014	36.506	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	431	ALA	0	0.047	0.032	34.399	0.004	0.004	0.000	0.000	0.000	0.000
431	A	432	PRO	0	-0.013	-0.017	35.774	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	433	GLY	0	-0.013	-0.004	32.850	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	434	THR	0	-0.013	-0.020	32.242	-0.008	-0.008	0.000	0.000	0.000	0.000
434	A	435	TYR	0	-0.027	-0.044	27.708	0.009	0.009	0.000	0.000	0.000	0.000
435	A	436	TYR	0	0.011	0.002	33.076	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	437	LEU	0	-0.031	-0.015	35.964	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	438	LYS	1	0.849	0.924	37.477	0.076	0.076	0.000	0.000	0.000	0.000
438	A	439	GLU	-1	-0.899	-0.965	39.987	-0.063	-0.063	0.000	0.000	0.000	0.000
439	A	440	VAL	0	-0.020	0.004	38.900	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	441	ASP	-1	-0.718	-0.840	41.180	-0.079	-0.079	0.000	0.000	0.000	0.000
441	A	442	SER	0	0.030	0.000	43.275	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	443	LEU	0	-0.076	-0.044	41.648	0.000	0.000	0.000	0.000	0.000	0.000
443	A	444	TYR	0	-0.002	-0.006	38.722	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	445	ARG	1	0.842	0.925	37.197	0.080	0.080	0.000	0.000	0.000	0.000
445	A	446	ARG	1	0.896	0.943	34.012	0.116	0.116	0.000	0.000	0.000	0.000
446	A	447	PHE	0	0.002	0.005	35.755	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	448	TYR	0	0.025	-0.015	33.547	0.001	0.001	0.000	0.000	0.000	0.000
448	A	449	GLY	0	-0.058	-0.026	36.262	0.005	0.005	0.000	0.000	0.000	0.000
449	A	450	LYS	1	0.882	0.958	29.697	0.085	0.085	0.000	0.000	0.000	0.000
450	A	451	LYS	1	0.970	0.998	35.523	0.054	0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)