FMO DATABASE

FMODB ID: 3JQYL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8581125.604929
FMO2-HF: Nuclear repulsion	8403332.105966
FMO2-HF: Total energy	-177793.498963
FMO2-MP2: Total energy	-178304.31978

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.
-11.061	-4.681	4.423	-3.892	-6.909	-0.024

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 : 0.040 / q_NPA : 0.036

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	-0.024	-0.006	3.785	-1.649	0.006	-0.032	-0.745	-0.877	0.003
4	A	5	VAL	0	0.036	0.031	2.618	-0.361	0.053	0.608	-0.240	-0.782	-0.001
5	A	6	GLY	0	0.004	-0.017	5.245	0.349	0.368	-0.001	-0.002	-0.015	0.000
6	A	7	ILE	0	-0.032	-0.008	8.562	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.010	0.009	8.263	0.085	0.085	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.007	-0.008	11.761	0.103	0.103	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.022	-0.010	15.186	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.774	-0.844	17.964	-0.134	-0.134	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.027	-0.025	21.424	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.029	-0.045	24.297	0.017	0.017	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.032	0.005	27.443	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.023	0.015	30.573	0.005	0.005	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.011	0.007	34.024	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.025	0.026	36.407	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.021	-0.013	37.925	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.025	0.019	39.821	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.025	0.002	41.483	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.000	-0.027	39.228	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.816	-0.889	43.589	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.026	0.011	46.789	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.001	-0.002	43.688	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.764	-0.880	46.364	-0.069	-0.069	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.030	-0.011	48.755	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	HIS	1	0.770	0.865	49.798	0.067	0.067	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.812	-0.866	47.807	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.026	0.008	51.350	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.068	-0.027	49.682	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.011	0.008	51.059	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.865	0.896	50.080	0.052	0.052	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.005	0.004	46.953	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.917	0.968	46.086	0.074	0.074	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.075	-0.068	42.978	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.045	0.007	41.935	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.023	0.004	41.977	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.028	-0.012	42.278	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.019	-0.002	39.362	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.015	0.018	38.309	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.035	-0.025	34.727	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.763	-0.876	37.990	-0.084	-0.084	0.000	0.000	0.000	0.000
42	A	43	CYS	0	-0.087	-0.037	37.880	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.043	0.006	37.054	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.012	0.003	34.079	0.006	0.006	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.005	-0.018	35.778	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.035	0.013	33.937	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.071	0.031	36.675	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.737	-0.887	38.514	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.039	-0.013	38.631	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.809	-0.890	34.061	-0.124	-0.124	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.700	-0.828	32.312	-0.149	-0.149	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.077	0.039	28.179	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.010	0.042	27.868	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.027	0.008	28.179	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.029	-0.009	28.280	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.009	-0.021	24.003	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.023	-0.017	24.236	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.015	0.029	25.669	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.020	0.017	22.823	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.048	0.027	19.907	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.052	-0.037	21.252	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.042	-0.038	23.698	0.020	0.020	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.011	0.013	16.198	0.011	0.011	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.007	-0.021	17.769	0.010	0.010	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.898	-0.923	20.034	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.854	0.907	22.699	0.136	0.136	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.031	-0.034	17.280	0.012	0.012	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.868	0.947	18.423	0.057	0.057	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.021	-0.003	14.606	0.011	0.011	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.775	-0.882	17.064	-0.125	-0.125	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.040	0.004	16.786	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.839	0.901	17.658	0.076	0.076	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.030	-0.013	12.795	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.038	0.001	12.389	-0.081	-0.081	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.076	0.037	11.386	0.073	0.073	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.787	0.877	11.016	0.921	0.921	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.021	-0.004	13.239	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.805	-0.873	14.077	-0.738	-0.738	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.026	-0.008	17.263	0.009	0.009	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.003	0.011	20.345	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.018	-0.041	21.775	0.021	0.021	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.893	-0.955	25.542	-0.208	-0.208	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.033	-0.037	28.682	0.020	0.020	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.023	-0.012	30.228	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.008	-0.003	30.443	0.011	0.011	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.829	-0.922	31.866	-0.153	-0.153	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.930	0.963	31.861	0.128	0.128	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.084	-0.029	31.475	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.883	0.936	29.030	0.176	0.176	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.029	0.015	24.615	0.008	0.008	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.035	0.005	24.688	0.012	0.012	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.777	0.885	18.096	0.451	0.451	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.028	-0.025	22.860	0.013	0.013	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.003	0.005	25.283	0.014	0.014	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.011	-0.006	22.105	0.015	0.015	0.000	0.000	0.000	0.000
96	A	97	MET	0	0.004	0.029	20.140	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.037	0.033	23.567	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.102	-0.060	22.911	0.016	0.016	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.004	-0.013	17.335	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.857	-0.931	22.340	-0.175	-0.175	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.897	0.960	25.059	0.152	0.152	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.078	-0.031	21.864	0.017	0.017	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.005	0.003	23.022	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.091	-0.046	16.403	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.033	-0.010	20.358	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.957	-0.953	16.849	-0.371	-0.371	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.013	0.000	15.508	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.758	-0.855	12.502	-0.854	-0.854	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.017	-0.011	15.683	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.004	-0.015	17.125	0.059	0.059	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.700	-0.853	19.726	-0.326	-0.326	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.037	-0.008	19.088	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.004	-0.030	21.649	0.016	0.016	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.028	-0.031	24.874	0.009	0.009	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.037	0.035	26.093	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.050	-0.030	26.616	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.016	-0.024	19.981	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.009	0.000	21.416	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.077	0.010	19.837	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.015	-0.017	17.665	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.038	0.002	16.453	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.058	0.029	16.061	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.007	0.001	12.297	-0.094	-0.094	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.023	-0.019	11.758	-0.151	-0.151	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.055	-0.018	11.298	-0.174	-0.174	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.032	-0.017	10.343	-0.133	-0.133	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.025	-0.007	7.103	-0.270	-0.270	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.020	-0.029	6.426	-0.570	-0.570	0.000	0.000	0.000	0.000
129	A	130	TRP	0	-0.039	-0.020	7.036	-0.490	-0.490	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.014	0.020	2.300	-0.433	-0.421	1.146	-0.396	-0.763	-0.002
131	A	132	GLU	-1	-0.981	-0.990	2.504	-7.125	-5.180	0.777	-1.176	-1.546	-0.008
132	A	133	SER	0	-0.082	-0.036	3.542	0.962	0.892	0.001	0.123	-0.053	0.000
133	A	134	ASN	0	-0.022	-0.045	6.051	-0.403	-0.403	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.018	-0.010	8.562	0.235	0.235	0.000	0.000	0.000	0.000
135	A	136	TRP	0	-0.068	0.009	2.918	-2.577	-0.865	1.121	-0.987	-1.846	-0.014
136	A	137	ASP	-1	-0.747	-0.880	6.758	-0.713	-0.713	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.027	-0.027	5.812	0.332	0.332	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.757	0.884	6.815	0.715	0.715	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.012	0.000	7.788	-0.284	-0.284	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.032	0.023	9.012	0.016	0.016	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.033	-0.030	10.495	0.079	0.079	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.022	0.010	13.073	0.008	0.008	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.012	-0.013	15.715	0.046	0.046	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.040	0.025	19.488	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.021	0.003	21.789	0.025	0.025	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.701	-0.807	25.415	-0.239	-0.239	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.002	-0.024	28.747	0.009	0.009	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.035	0.038	32.423	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.014	-0.004	35.382	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.013	0.000	36.711	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.079	0.039	41.398	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.889	-0.935	44.486	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.015	0.010	45.157	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.011	-0.035	45.288	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.017	0.012	40.349	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.873	0.951	40.446	0.077	0.077	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.004	-0.001	40.964	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.059	-0.024	37.122	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.041	0.020	36.321	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.035	0.011	33.648	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.021	-0.022	31.352	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.008	-0.012	27.252	0.006	0.006	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.024	-0.003	24.554	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.031	-0.006	19.545	0.016	0.016	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.012	0.003	18.733	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	167	MET	0	-0.008	-0.017	14.513	0.029	0.029	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.020	0.026	11.457	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.017	-0.009	7.259	0.026	0.026	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.058	0.009	5.554	0.012	0.012	0.000	0.000	0.000	0.000
170	A	171	PRO	0	-0.014	-0.002	2.480	-0.997	-0.434	0.803	-0.430	-0.936	-0.002
171	A	172	ASP	-1	-0.892	-0.962	4.318	1.730	1.860	0.000	-0.039	-0.091	0.000
172	A	173	ALA	0	-0.007	0.010	7.164	0.105	0.105	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.012	-0.004	9.547	0.078	0.078	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.027	-0.008	11.994	0.050	0.050	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.011	0.020	8.716	-0.147	-0.147	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.058	0.008	9.462	0.139	0.139	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.761	-0.828	10.604	-0.301	-0.301	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.011	-0.014	8.591	0.143	0.143	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.929	0.956	11.829	0.517	0.517	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.001	0.028	14.905	0.052	0.052	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.980	0.971	11.555	0.819	0.819	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.009	-0.002	18.766	0.019	0.019	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.011	0.009	19.925	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	185	HIS	0	0.028	0.025	22.607	0.016	0.016	0.000	0.000	0.000	0.000
185	A	186	MET	0	-0.007	-0.004	21.537	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.020	0.001	27.198	0.010	0.010	0.000	0.000	0.000	0.000
187	A	188	HIS	0	0.030	0.035	30.732	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.044	-0.027	33.157	0.011	0.011	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.019	0.004	35.233	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.779	-0.882	34.315	-0.158	-0.158	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.004	-0.019	33.887	0.009	0.009	0.000	0.000	0.000	0.000
192	A	193	TYR	0	0.022	0.011	34.767	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.909	0.936	34.104	0.165	0.165	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.019	0.004	37.147	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.002	0.000	39.435	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.017	-0.017	37.802	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.022	0.005	39.807	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.032	-0.007	41.436	0.006	0.006	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.739	-0.865	36.333	-0.152	-0.152	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.036	-0.006	38.964	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	PRO	0	0.000	0.014	37.813	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.037	-0.017	39.823	0.008	0.008	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.005	-0.015	39.218	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.769	-0.857	40.380	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.029	-0.001	40.795	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.876	0.921	41.249	0.097	0.097	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.011	0.001	38.772	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.020	-0.007	36.932	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	210	GLN	0	-0.002	-0.001	36.258	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.031	0.011	36.938	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	CYS	0	-0.028	-0.017	34.035	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.025	-0.015	29.811	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.011	-0.005	31.787	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	215	MET	0	0.018	0.030	33.051	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.030	-0.010	28.549	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.006	0.007	28.010	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.707	-0.817	28.653	-0.136	-0.136	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.064	-0.025	28.873	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	CYS	0	-0.041	-0.027	24.253	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.016	-0.038	24.664	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.915	0.968	26.216	0.178	0.178	0.000	0.000	0.000	0.000
222	A	223	HIS	0	-0.037	-0.016	23.471	0.008	0.008	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.005	0.004	20.172	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	225	CYS	0	-0.003	-0.005	22.690	0.005	0.005	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.004	0.000	25.088	0.017	0.017	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.809	0.914	17.984	0.359	0.359	0.000	0.000	0.000	0.000
227	A	228	PHE	0	-0.012	-0.016	21.341	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.903	-0.930	22.429	-0.075	-0.075	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.869	0.930	22.086	0.173	0.173	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.079	-0.040	16.336	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.820	-0.929	20.564	-0.077	-0.077	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.017	0.008	22.870	0.017	0.017	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.806	0.914	24.967	0.075	0.075	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.766	-0.882	26.897	-0.108	-0.108	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.057	-0.015	23.356	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	SER	0	0.009	0.018	27.481	0.005	0.005	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.000	-0.011	28.007	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	239	ASN	0	0.003	-0.014	28.585	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.827	-0.899	24.951	-0.078	-0.078	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.010	-0.009	23.350	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.850	-0.905	23.441	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.015	-0.021	23.385	0.010	0.010	0.000	0.000	0.000	0.000
243	A	244	PHE	0	0.003	0.006	23.708	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.008	-0.009	22.188	0.013	0.013	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.040	0.011	24.025	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	247	HIS	0	0.040	0.025	25.793	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.038	-0.038	26.667	0.019	0.019	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.036	-0.001	29.631	0.006	0.006	0.000	0.000	0.000	0.000
249	A	250	TYR	0	0.058	0.007	32.110	0.011	0.011	0.000	0.000	0.000	0.000
250	A	251	ASN	0	0.049	0.026	33.090	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.786	0.893	34.978	0.089	0.089	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.031	0.023	32.491	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.035	0.040	30.050	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.049	-0.032	32.437	0.004	0.004	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.829	0.892	35.232	0.100	0.100	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.014	-0.008	30.470	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.027	0.008	29.509	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.017	0.001	31.994	0.004	0.004	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.800	0.859	33.405	0.120	0.120	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.004	0.009	27.930	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.016	0.013	32.193	0.004	0.004	0.000	0.000	0.000	0.000
262	A	263	TYR	0	0.030	0.020	35.003	0.007	0.007	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.081	-0.069	32.479	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.686	-0.813	31.682	-0.105	-0.105	0.000	0.000	0.000	0.000
265	A	266	PHE	0	-0.018	-0.007	34.396	0.006	0.006	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.033	-0.023	36.472	0.005	0.005	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.708	0.847	29.558	0.109	0.109	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.092	-0.041	35.703	0.006	0.006	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.069	0.044	32.936	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	SER	0	0.008	-0.013	33.067	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.082	-0.054	32.847	0.006	0.006	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.024	-0.003	34.902	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.794	-0.889	38.280	-0.044	-0.044	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.890	-0.963	41.182	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.022	0.010	44.878	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.031	-0.035	40.930	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.910	0.932	40.902	0.044	0.044	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.925	-0.937	43.941	-0.039	-0.039	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.887	0.941	44.554	0.047	0.047	0.000	0.000	0.000	0.000
280	A	281	PHE	0	0.025	0.001	38.968	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	282	THR	0	-0.007	-0.003	44.556	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	PRO	0	-0.034	-0.006	47.065	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.031	-0.035	44.697	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	SER	0	-0.040	-0.026	44.427	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.001	0.004	45.411	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.071	-0.019	44.495	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.010	-0.026	43.839	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.025	-0.004	36.903	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.878	-0.930	40.582	-0.099	-0.099	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.850	-0.891	42.297	-0.070	-0.070	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.100	-0.065	39.866	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	293	TYR	0	-0.017	-0.009	36.490	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.025	-0.016	40.599	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.019	0.028	43.640	0.005	0.005	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.985	0.976	44.083	0.073	0.073	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.889	-0.935	45.415	-0.061	-0.061	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.062	0.048	40.959	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.836	-0.886	40.524	-0.096	-0.096	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.888	0.930	41.500	0.061	0.061	0.000	0.000	0.000	0.000
300	A	301	VAL	0	0.003	0.013	43.194	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.009	-0.011	38.410	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.047	-0.039	38.867	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	304	GLN	0	-0.076	-0.043	40.104	0.003	0.003	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.023	0.025	38.398	0.003	0.003	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.013	0.016	35.527	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.960	0.986	36.245	0.054	0.054	0.000	0.000	0.000	0.000
307	A	308	THR	0	0.029	0.013	37.489	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.034	0.002	32.946	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.007	-0.005	32.584	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.893	-0.954	32.728	-0.079	-0.079	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.031	-0.007	31.902	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.853	0.922	28.152	0.091	0.091	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.040	0.011	27.747	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	315	GLN	0	0.009	0.037	29.668	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.039	0.024	28.019	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.092	-0.053	25.492	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.038	-0.040	27.629	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.026	-0.001	30.120	0.002	0.002	0.000	0.000	0.000	0.000
319	A	320	VAL	0	0.058	0.008	27.656	0.005	0.005	0.000	0.000	0.000	0.000
320	A	321	PRO	0	0.033	0.009	28.295	0.004	0.004	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.793	0.904	31.022	0.099	0.099	0.000	0.000	0.000	0.000
322	A	323	GLN	0	0.004	0.002	33.647	0.008	0.008	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.024	0.024	30.809	0.004	0.004	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.029	0.019	33.482	0.003	0.003	0.000	0.000	0.000	0.000
325	A	326	ASN	0	-0.010	-0.003	31.337	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	327	MET	0	-0.039	0.001	27.607	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	328	TYR	0	-0.010	-0.030	27.460	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	329	THR	0	-0.050	-0.041	23.115	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	330	ALA	0	-0.007	-0.009	22.950	-0.027	-0.027	0.000	0.000	0.000	0.000
330	A	331	SER	0	-0.028	0.007	24.062	0.003	0.003	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.027	0.003	20.535	0.008	0.008	0.000	0.000	0.000	0.000
332	A	333	TYR	0	0.023	-0.027	17.233	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.086	0.032	21.441	0.007	0.007	0.000	0.000	0.000	0.000
334	A	335	ALA	0	0.009	0.022	24.612	0.018	0.018	0.000	0.000	0.000	0.000
335	A	336	PHE	0	0.001	-0.014	17.065	0.012	0.012	0.000	0.000	0.000	0.000
336	A	337	ALA	0	0.020	-0.001	21.991	0.012	0.012	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.053	-0.034	22.800	0.024	0.024	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.007	0.009	22.039	0.015	0.015	0.000	0.000	0.000	0.000
339	A	340	VAL	0	0.017	0.005	19.557	0.018	0.018	0.000	0.000	0.000	0.000
340	A	341	HIS	0	-0.009	-0.009	22.828	0.016	0.016	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.037	-0.039	25.976	0.021	0.021	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.828	0.903	25.272	0.083	0.083	0.000	0.000	0.000	0.000
343	A	344	HIS	0	0.058	0.038	22.718	0.009	0.009	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.042	-0.029	22.942	0.001	0.001	0.000	0.000	0.000	0.000
345	A	346	ASP	-1	-0.861	-0.906	25.414	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.023	-0.004	20.550	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.021	0.016	19.175	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.010	-0.002	18.679	0.016	0.016	0.000	0.000	0.000	0.000
349	A	350	LYS	1	0.824	0.933	20.047	0.056	0.056	0.000	0.000	0.000	0.000
350	A	351	ARG	1	0.724	0.826	18.645	0.151	0.151	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.023	-0.017	18.814	0.021	0.021	0.000	0.000	0.000	0.000
352	A	353	VAL	0	0.011	0.009	18.929	-0.042	-0.042	0.000	0.000	0.000	0.000
353	A	354	MET	0	-0.007	0.020	17.856	0.035	0.035	0.000	0.000	0.000	0.000
354	A	355	PHE	0	0.025	-0.005	21.008	-0.017	-0.017	0.000	0.000	0.000	0.000
355	A	356	SER	0	0.026	0.036	21.248	0.005	0.005	0.000	0.000	0.000	0.000
356	A	357	TYR	0	0.017	-0.012	23.301	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	358	GLY	0	0.030	0.020	26.349	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	359	SER	0	-0.015	-0.039	27.758	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	360	GLY	0	0.014	0.027	30.513	-0.011	-0.011	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.021	0.003	29.840	0.006	0.006	0.000	0.000	0.000	0.000
361	A	362	THR	0	-0.011	-0.017	24.324	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	363	ALA	0	0.009	0.008	24.486	0.002	0.002	0.000	0.000	0.000	0.000
363	A	364	THR	0	-0.006	-0.011	18.333	-0.016	-0.016	0.000	0.000	0.000	0.000
364	A	365	MET	0	-0.002	0.023	21.655	0.010	0.010	0.000	0.000	0.000	0.000
365	A	366	PHE	0	-0.024	-0.033	15.586	-0.021	-0.021	0.000	0.000	0.000	0.000
366	A	367	SER	0	0.013	-0.006	16.902	0.041	0.041	0.000	0.000	0.000	0.000
367	A	368	LEU	0	-0.014	-0.006	13.339	-0.084	-0.084	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.912	0.960	14.107	0.201	0.201	0.000	0.000	0.000	0.000
369	A	370	LEU	0	-0.007	-0.004	14.147	-0.052	-0.052	0.000	0.000	0.000	0.000
370	A	371	CYS	0	-0.047	-0.017	13.809	0.053	0.053	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.932	-0.967	15.933	0.061	0.061	0.000	0.000	0.000	0.000
372	A	373	ASN	0	-0.004	-0.006	11.497	0.107	0.107	0.000	0.000	0.000	0.000
373	A	374	GLN	0	-0.007	0.007	14.744	0.016	0.016	0.000	0.000	0.000	0.000
374	A	375	SER	0	-0.002	-0.004	15.863	-0.038	-0.038	0.000	0.000	0.000	0.000
375	A	376	PRO	0	0.010	-0.002	15.890	0.038	0.038	0.000	0.000	0.000	0.000
376	A	377	PHE	0	0.033	0.017	12.193	-0.046	-0.046	0.000	0.000	0.000	0.000
377	A	378	SER	0	0.069	0.030	14.575	0.004	0.004	0.000	0.000	0.000	0.000
378	A	379	LEU	0	0.066	0.021	16.700	-0.023	-0.023	0.000	0.000	0.000	0.000
379	A	380	SER	0	0.008	0.001	19.123	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	381	ASN	0	-0.061	-0.035	19.312	0.011	0.011	0.000	0.000	0.000	0.000
381	A	382	ILE	0	0.000	0.011	15.640	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	383	ALA	0	-0.024	-0.011	20.184	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	384	SER	0	-0.056	-0.023	23.618	0.002	0.002	0.000	0.000	0.000	0.000
384	A	385	VAL	0	-0.013	-0.002	21.406	0.003	0.003	0.000	0.000	0.000	0.000
385	A	386	MET	0	-0.059	-0.017	21.912	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	387	ASP	-1	-0.825	-0.906	24.572	-0.084	-0.084	0.000	0.000	0.000	0.000
387	A	388	VAL	0	0.044	0.018	26.327	0.002	0.002	0.000	0.000	0.000	0.000
388	A	389	GLY	0	0.017	0.002	29.040	0.004	0.004	0.000	0.000	0.000	0.000
389	A	390	GLY	0	-0.042	-0.027	31.884	0.005	0.005	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.815	0.899	25.971	0.151	0.151	0.000	0.000	0.000	0.000
391	A	392	LEU	0	-0.022	-0.004	32.003	0.002	0.002	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.869	0.936	34.631	0.071	0.071	0.000	0.000	0.000	0.000
393	A	394	ALA	0	-0.041	-0.004	35.571	0.004	0.004	0.000	0.000	0.000	0.000
394	A	395	ARG	1	0.831	0.918	35.393	0.090	0.090	0.000	0.000	0.000	0.000
395	A	396	HIS	0	0.012	0.007	38.384	0.007	0.007	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.895	-0.942	41.555	-0.071	-0.071	0.000	0.000	0.000	0.000
397	A	398	TYR	0	-0.024	-0.025	43.568	0.003	0.003	0.000	0.000	0.000	0.000
398	A	399	ALA	0	0.031	0.013	45.480	0.000	0.000	0.000	0.000	0.000	0.000
399	A	400	PRO	0	0.013	-0.015	47.069	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	401	GLU	-1	-0.812	-0.889	48.148	-0.064	-0.064	0.000	0.000	0.000	0.000
401	A	402	LYS	1	0.902	0.957	47.519	0.062	0.062	0.000	0.000	0.000	0.000
402	A	403	PHE	0	0.021	0.011	41.151	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	404	VAL	0	0.021	0.005	45.074	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	405	GLU	-1	-0.859	-0.920	47.329	-0.065	-0.065	0.000	0.000	0.000	0.000
405	A	406	THR	0	-0.016	-0.027	42.331	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	407	MET	0	-0.019	0.003	40.370	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	408	LYS	1	0.920	0.964	43.893	0.071	0.071	0.000	0.000	0.000	0.000
408	A	409	LEU	0	0.002	0.017	44.401	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	410	MET	0	-0.035	-0.020	38.028	0.000	0.000	0.000	0.000	0.000	0.000
410	A	411	GLU	-1	-0.950	-0.978	41.993	-0.094	-0.094	0.000	0.000	0.000	0.000
411	A	412	HIS	0	-0.075	-0.046	43.815	0.002	0.002	0.000	0.000	0.000	0.000
412	A	413	ARG	1	0.831	0.915	41.574	0.087	0.087	0.000	0.000	0.000	0.000
413	A	414	TYR	0	-0.036	-0.013	36.556	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	415	GLY	0	0.020	0.011	39.351	0.002	0.002	0.000	0.000	0.000	0.000
415	A	416	ALA	0	-0.031	0.005	40.474	0.004	0.004	0.000	0.000	0.000	0.000
416	A	417	LYS	1	0.844	0.911	41.710	0.080	0.080	0.000	0.000	0.000	0.000
417	A	418	GLU	-1	-0.941	-0.982	43.613	-0.073	-0.073	0.000	0.000	0.000	0.000
418	A	419	PHE	0	-0.021	-0.005	40.744	0.003	0.003	0.000	0.000	0.000	0.000
419	A	420	VAL	0	0.015	0.003	44.045	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	421	THR	0	-0.037	-0.032	40.563	0.004	0.004	0.000	0.000	0.000	0.000
421	A	422	SER	0	0.021	0.001	43.929	0.004	0.004	0.000	0.000	0.000	0.000
422	A	423	LYS	1	0.800	0.892	42.169	0.079	0.079	0.000	0.000	0.000	0.000
423	A	424	GLU	-1	-0.872	-0.950	44.836	-0.064	-0.064	0.000	0.000	0.000	0.000
424	A	425	GLY	0	-0.013	0.014	47.365	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	426	ILE	0	0.002	0.003	41.109	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	427	LEU	0	-0.022	-0.017	39.524	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	428	ASP	-1	-0.926	-0.966	40.980	-0.065	-0.065	0.000	0.000	0.000	0.000
428	A	429	LEU	0	-0.041	-0.017	41.072	0.001	0.001	0.000	0.000	0.000	0.000
429	A	430	LEU	0	-0.063	-0.018	36.160	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	431	ALA	0	0.070	0.043	34.002	0.005	0.005	0.000	0.000	0.000	0.000
431	A	432	PRO	0	-0.001	-0.006	35.633	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	433	GLY	0	-0.028	-0.029	32.649	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	434	THR	0	-0.006	-0.012	31.901	-0.010	-0.010	0.000	0.000	0.000	0.000
434	A	435	TYR	0	-0.011	-0.022	27.699	0.013	0.013	0.000	0.000	0.000	0.000
435	A	436	TYR	0	0.004	-0.006	32.855	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	437	LEU	0	-0.028	-0.009	35.690	0.000	0.000	0.000	0.000	0.000	0.000
437	A	438	LYS	1	0.917	0.973	37.341	0.092	0.092	0.000	0.000	0.000	0.000
438	A	439	GLU	-1	-0.910	-0.968	39.784	-0.078	-0.078	0.000	0.000	0.000	0.000
439	A	440	VAL	0	-0.024	0.009	38.692	-0.007	-0.007	0.000	0.000	0.000	0.000
440	A	441	ASP	-1	-0.713	-0.841	40.913	-0.095	-0.095	0.000	0.000	0.000	0.000
441	A	442	SER	0	0.031	0.000	42.993	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	443	LEU	0	-0.061	-0.036	41.526	0.000	0.000	0.000	0.000	0.000	0.000
443	A	444	TYR	0	-0.014	-0.015	38.812	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	445	ARG	1	0.858	0.933	37.025	0.094	0.094	0.000	0.000	0.000	0.000
445	A	446	ARG	1	0.884	0.930	33.794	0.142	0.142	0.000	0.000	0.000	0.000
446	A	447	PHE	0	-0.002	0.013	35.437	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	448	TYR	0	0.010	-0.025	33.035	0.002	0.002	0.000	0.000	0.000	0.000
448	A	449	GLY	0	-0.060	-0.020	35.440	0.004	0.004	0.000	0.000	0.000	0.000
449	A	450	LYS	1	0.884	0.944	29.595	0.110	0.110	0.000	0.000	0.000	0.000
450	A	451	LYS	1	0.943	1.000	35.247	0.074	0.074	0.000	0.000	0.000	0.000

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