FMO DATABASE

FMODB ID: 3J97L

Calculation Name: 2P0V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P0V

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A185

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	OptH
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	443
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8985557.167694
FMO2-HF: Nuclear repulsion	8806399.041105
FMO2-HF: Total energy	-179158.126589
FMO2-MP2: Total energy	-179676.666873

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:39:TYR)

Summations of interaction energy for fragment #1(A:39:TYR)

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.
-15.698	-5.616	4.288	-3.668	-10.7	0.003

Interaction energy analysis for fragmet #1(A:39:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.031

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	41	THR	0	0.009	0.006	3.809	-1.615	0.164	-0.027	-0.738	-1.014	0.001
4	A	42	ASN	0	0.005	-0.002	6.371	0.175	0.175	0.000	0.000	0.000	0.000
5	A	43	ARG	1	0.660	0.806	8.270	1.034	1.034	0.000	0.000	0.000	0.000
6	A	44	PRO	0	-0.036	-0.007	11.457	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	45	GLU	-1	-0.870	-0.953	13.660	-0.421	-0.421	0.000	0.000	0.000	0.000
8	A	46	ALA	0	-0.038	-0.015	15.442	0.048	0.048	0.000	0.000	0.000	0.000
9	A	47	SER	0	0.009	0.001	17.337	0.026	0.026	0.000	0.000	0.000	0.000
10	A	48	LYS	1	0.913	0.946	18.055	0.312	0.312	0.000	0.000	0.000	0.000
11	A	49	ARG	1	0.872	0.961	12.570	0.684	0.684	0.000	0.000	0.000	0.000
12	A	50	LEU	0	-0.021	0.005	19.610	0.025	0.025	0.000	0.000	0.000	0.000
13	A	51	PHE	0	-0.001	0.004	21.762	0.027	0.027	0.000	0.000	0.000	0.000
14	A	52	VAL	0	0.011	0.000	19.795	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	53	SER	0	-0.001	-0.001	20.398	0.029	0.029	0.000	0.000	0.000	0.000
16	A	54	GLN	0	0.058	0.011	20.064	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	55	GLU	-1	-0.815	-0.870	20.246	-0.216	-0.216	0.000	0.000	0.000	0.000
18	A	56	VAL	0	0.013	-0.003	17.083	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	57	GLU	-1	-0.815	-0.902	15.028	-0.570	-0.570	0.000	0.000	0.000	0.000
20	A	58	ARG	1	0.844	0.898	15.686	0.189	0.189	0.000	0.000	0.000	0.000
21	A	59	GLN	0	-0.060	-0.028	17.143	0.012	0.012	0.000	0.000	0.000	0.000
22	A	60	ILE	0	0.025	-0.002	10.740	0.015	0.015	0.000	0.000	0.000	0.000
23	A	61	ASP	-1	-0.919	-0.947	12.310	-0.619	-0.619	0.000	0.000	0.000	0.000
24	A	62	HIS	0	-0.042	-0.017	13.399	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	63	ILE	0	0.011	-0.002	10.868	0.024	0.024	0.000	0.000	0.000	0.000
26	A	64	LYS	1	0.892	0.947	7.184	1.410	1.410	0.000	0.000	0.000	0.000
27	A	65	GLN	0	-0.072	-0.022	10.298	0.033	0.033	0.000	0.000	0.000	0.000
28	A	66	LEU	0	-0.041	-0.001	12.623	0.062	0.062	0.000	0.000	0.000	0.000
29	A	67	LEU	0	-0.042	-0.023	10.065	0.092	0.092	0.000	0.000	0.000	0.000
30	A	68	THR	0	-0.003	-0.005	9.717	-0.105	-0.105	0.000	0.000	0.000	0.000
31	A	69	ASN	0	-0.048	-0.011	5.534	0.596	0.596	0.000	0.000	0.000	0.000
32	A	70	ALA	0	0.047	0.008	2.143	-0.442	-0.406	1.808	-0.528	-1.315	0.000
33	A	71	LYS	1	0.911	0.967	2.827	-4.478	-0.500	1.416	-1.636	-3.758	0.009
34	A	72	LEU	0	0.034	0.002	3.425	-1.394	-1.541	0.080	0.475	-0.407	0.001
35	A	73	ALA	0	0.034	0.014	6.393	-0.385	-0.385	0.000	0.000	0.000	0.000
36	A	74	TRP	0	-0.061	-0.011	3.309	-5.613	-1.177	1.011	-1.241	-4.206	-0.008
37	A	75	MET	0	-0.021	-0.007	5.530	-0.423	-0.423	0.000	0.000	0.000	0.000
38	A	76	PHE	0	-0.003	0.001	8.098	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	77	GLU	-1	-0.899	-0.962	7.012	-1.734	-1.734	0.000	0.000	0.000	0.000
40	A	78	ASN	0	0.018	0.016	6.022	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	79	CYS	0	-0.082	-0.044	10.314	0.082	0.082	0.000	0.000	0.000	0.000
42	A	80	PHE	0	0.060	0.043	13.170	0.040	0.040	0.000	0.000	0.000	0.000
43	A	81	PRO	0	0.023	0.042	13.362	0.058	0.058	0.000	0.000	0.000	0.000
44	A	82	ASN	0	0.052	0.038	14.780	0.057	0.057	0.000	0.000	0.000	0.000
45	A	83	THR	0	0.031	0.010	16.392	0.009	0.009	0.000	0.000	0.000	0.000
46	A	84	LEU	0	0.006	0.016	19.249	0.022	0.022	0.000	0.000	0.000	0.000
47	A	85	ASP	-1	-0.752	-0.875	14.838	-0.586	-0.586	0.000	0.000	0.000	0.000
48	A	86	THR	0	-0.050	-0.036	17.021	0.011	0.011	0.000	0.000	0.000	0.000
49	A	87	THR	0	-0.054	-0.035	19.843	0.025	0.025	0.000	0.000	0.000	0.000
50	A	88	VAL	0	0.016	0.006	23.018	0.026	0.026	0.000	0.000	0.000	0.000
51	A	89	HIS	0	-0.001	0.007	25.200	0.001	0.001	0.000	0.000	0.000	0.000
52	A	90	PHE	0	0.008	0.011	28.337	0.012	0.012	0.000	0.000	0.000	0.000
53	A	91	ASP	-1	-0.770	-0.884	30.178	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	92	GLY	0	-0.003	-0.006	32.371	0.006	0.006	0.000	0.000	0.000	0.000
55	A	93	LYS	1	0.789	0.879	33.398	0.113	0.113	0.000	0.000	0.000	0.000
56	A	94	GLU	-1	-0.936	-0.975	35.759	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	95	ASP	-1	-0.796	-0.862	35.282	-0.113	-0.113	0.000	0.000	0.000	0.000
58	A	96	THR	0	-0.004	-0.024	28.895	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	97	PHE	0	-0.036	-0.001	29.824	0.007	0.007	0.000	0.000	0.000	0.000
60	A	98	VAL	0	-0.018	-0.036	25.327	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	99	TYR	0	0.000	0.011	25.130	0.008	0.008	0.000	0.000	0.000	0.000
62	A	100	THR	0	0.013	0.003	24.202	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	101	GLY	0	-0.001	-0.016	20.930	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	102	ASP	-1	-0.869	-0.924	20.003	-0.286	-0.286	0.000	0.000	0.000	0.000
65	A	103	ILE	0	-0.009	0.009	22.266	0.013	0.013	0.000	0.000	0.000	0.000
66	A	104	HIS	0	0.002	-0.005	25.958	0.002	0.002	0.000	0.000	0.000	0.000
67	A	105	ALA	0	0.050	0.023	27.708	0.012	0.012	0.000	0.000	0.000	0.000
68	A	106	MET	0	-0.003	0.034	28.277	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	107	TRP	0	0.025	0.023	28.536	0.006	0.006	0.000	0.000	0.000	0.000
70	A	108	LEU	0	-0.002	0.009	30.112	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	109	ARG	1	0.802	0.882	28.253	0.097	0.097	0.000	0.000	0.000	0.000
72	A	110	ASP	-1	-0.859	-0.938	25.072	-0.157	-0.157	0.000	0.000	0.000	0.000
73	A	111	SER	0	0.034	0.011	26.021	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	112	GLY	0	-0.010	-0.011	27.798	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	113	ALA	0	-0.056	-0.026	25.122	0.005	0.005	0.000	0.000	0.000	0.000
76	A	114	GLN	0	-0.018	-0.041	22.419	0.014	0.014	0.000	0.000	0.000	0.000
77	A	115	VAL	0	0.052	0.019	22.872	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	116	TRP	0	-0.031	-0.002	25.213	0.006	0.006	0.000	0.000	0.000	0.000
79	A	117	PRO	0	-0.027	-0.005	21.480	0.009	0.009	0.000	0.000	0.000	0.000
80	A	118	TYR	0	0.034	-0.015	18.753	0.002	0.002	0.000	0.000	0.000	0.000
81	A	119	VAL	0	0.038	0.025	24.043	0.003	0.003	0.000	0.000	0.000	0.000
82	A	120	GLN	0	-0.110	-0.058	23.160	0.015	0.015	0.000	0.000	0.000	0.000
83	A	121	LEU	0	-0.018	-0.021	21.023	0.001	0.001	0.000	0.000	0.000	0.000
84	A	122	ALA	0	0.039	0.019	25.559	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	123	ASN	0	-0.036	-0.037	28.437	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	124	LYS	1	0.872	0.935	25.959	0.134	0.134	0.000	0.000	0.000	0.000
87	A	125	ASP	-1	-0.780	-0.881	24.457	-0.221	-0.221	0.000	0.000	0.000	0.000
88	A	126	PRO	0	0.009	-0.008	27.587	0.003	0.003	0.000	0.000	0.000	0.000
89	A	127	GLU	-1	-0.843	-0.920	27.055	-0.163	-0.163	0.000	0.000	0.000	0.000
90	A	128	LEU	0	-0.035	-0.010	23.936	0.002	0.002	0.000	0.000	0.000	0.000
91	A	129	LYS	1	0.943	0.964	27.208	0.108	0.108	0.000	0.000	0.000	0.000
92	A	130	LYS	1	0.914	0.964	30.433	0.124	0.124	0.000	0.000	0.000	0.000
93	A	131	MET	0	-0.010	0.040	25.415	0.007	0.007	0.000	0.000	0.000	0.000
94	A	132	LEU	0	0.023	0.005	26.788	0.004	0.004	0.000	0.000	0.000	0.000
95	A	133	ALA	0	0.009	0.006	30.300	0.006	0.006	0.000	0.000	0.000	0.000
96	A	134	GLY	0	0.030	0.020	33.012	0.006	0.006	0.000	0.000	0.000	0.000
97	A	135	VAL	0	-0.013	-0.004	28.864	0.003	0.003	0.000	0.000	0.000	0.000
98	A	136	ILE	0	-0.014	0.001	32.291	0.006	0.006	0.000	0.000	0.000	0.000
99	A	137	ASN	0	-0.023	-0.021	35.076	0.009	0.009	0.000	0.000	0.000	0.000
100	A	138	ARG	1	0.832	0.891	33.616	0.122	0.122	0.000	0.000	0.000	0.000
101	A	139	GLN	0	0.026	-0.001	31.458	0.010	0.010	0.000	0.000	0.000	0.000
102	A	140	PHE	0	-0.006	-0.018	36.061	0.006	0.006	0.000	0.000	0.000	0.000
103	A	141	LYS	1	0.877	0.940	38.177	0.102	0.102	0.000	0.000	0.000	0.000
104	A	142	CYS	0	-0.081	-0.018	36.548	0.001	0.001	0.000	0.000	0.000	0.000
105	A	143	ILE	0	-0.008	-0.009	38.199	0.004	0.004	0.000	0.000	0.000	0.000
106	A	144	ASN	0	-0.043	-0.040	40.822	0.006	0.006	0.000	0.000	0.000	0.000
107	A	145	ILE	0	-0.054	0.006	40.208	0.003	0.003	0.000	0.000	0.000	0.000
108	A	146	ASP	-1	-0.766	-0.916	41.777	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	147	PRO	0	-0.037	0.006	41.327	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	148	TYR	0	-0.054	-0.055	41.561	0.001	0.001	0.000	0.000	0.000	0.000
111	A	149	ALA	0	-0.023	-0.001	38.479	0.000	0.000	0.000	0.000	0.000	0.000
112	A	150	ASN	0	-0.003	0.011	32.926	0.003	0.003	0.000	0.000	0.000	0.000
113	A	151	ALA	0	-0.022	-0.012	32.433	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	152	PHE	0	0.019	0.000	33.505	0.006	0.006	0.000	0.000	0.000	0.000
115	A	153	ASN	0	-0.015	-0.020	33.348	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	154	MET	0	-0.031	-0.012	30.730	0.004	0.004	0.000	0.000	0.000	0.000
117	A	155	ASN	0	-0.063	-0.047	34.856	0.000	0.000	0.000	0.000	0.000	0.000
118	A	156	SER	0	0.028	-0.002	38.491	0.003	0.003	0.000	0.000	0.000	0.000
119	A	157	GLU	-1	-0.874	-0.941	34.987	-0.108	-0.108	0.000	0.000	0.000	0.000
120	A	158	GLY	0	-0.019	-0.001	38.785	0.002	0.002	0.000	0.000	0.000	0.000
121	A	159	GLY	0	0.055	0.023	36.476	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.964	-0.991	34.349	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	161	TRP	0	0.037	0.013	33.079	0.008	0.008	0.000	0.000	0.000	0.000
124	A	162	MET	0	-0.048	0.005	38.403	0.003	0.003	0.000	0.000	0.000	0.000
125	A	163	SER	0	-0.065	-0.024	41.346	0.004	0.004	0.000	0.000	0.000	0.000
126	A	164	ASP	-1	-0.781	-0.872	39.299	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	165	LEU	0	-0.076	-0.034	42.640	0.002	0.002	0.000	0.000	0.000	0.000
128	A	166	THR	0	-0.065	-0.061	42.536	0.001	0.001	0.000	0.000	0.000	0.000
129	A	167	ASP	-1	-0.913	-0.951	45.908	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	168	MET	0	-0.035	-0.009	39.242	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	169	LYS	1	0.866	0.924	42.807	0.067	0.067	0.000	0.000	0.000	0.000
132	A	170	PRO	0	0.046	0.022	41.658	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	171	GLU	-1	-0.862	-0.943	39.791	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	172	LEU	0	-0.107	-0.044	38.057	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	173	HIS	0	0.021	0.016	31.431	0.002	0.002	0.000	0.000	0.000	0.000
136	A	174	GLU	-1	-0.821	-0.925	33.566	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	175	ARG	1	0.881	0.951	36.623	0.058	0.058	0.000	0.000	0.000	0.000
138	A	176	LYS	1	0.819	0.925	33.762	0.085	0.085	0.000	0.000	0.000	0.000
139	A	177	TRP	0	0.023	0.000	37.605	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	178	GLH	0	-0.025	-0.033	33.280	0.000	0.000	0.000	0.000	0.000	0.000
141	A	179	ILE	0	0.044	0.025	37.239	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	180	ASP	-1	-0.826	-0.926	32.335	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	181	SER	0	0.017	0.011	34.247	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	182	LEU	0	-0.002	-0.005	35.296	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	183	CYS	0	-0.078	-0.017	35.518	0.002	0.002	0.000	0.000	0.000	0.000
146	A	184	TYR	0	-0.021	-0.024	28.611	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	185	PRO	0	0.032	0.025	33.122	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	186	ILE	0	-0.007	0.011	34.910	0.000	0.000	0.000	0.000	0.000	0.000
149	A	187	ARG	1	0.875	0.952	27.420	0.090	0.090	0.000	0.000	0.000	0.000
150	A	188	LEU	0	0.016	0.009	29.664	0.001	0.001	0.000	0.000	0.000	0.000
151	A	189	ALA	0	0.043	0.018	32.885	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	190	TYR	0	-0.049	-0.065	35.885	0.002	0.002	0.000	0.000	0.000	0.000
153	A	191	HIS	0	0.024	0.016	28.506	0.008	0.008	0.000	0.000	0.000	0.000
154	A	192	TYR	0	-0.008	-0.005	31.761	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	193	TRP	0	-0.003	0.014	33.534	0.001	0.001	0.000	0.000	0.000	0.000
156	A	194	LYS	1	0.812	0.903	35.927	0.054	0.054	0.000	0.000	0.000	0.000
157	A	195	THR	0	-0.042	-0.013	30.397	0.002	0.002	0.000	0.000	0.000	0.000
158	A	196	THR	0	-0.055	-0.044	32.428	0.000	0.000	0.000	0.000	0.000	0.000
159	A	197	GLY	0	-0.045	-0.012	34.858	0.001	0.001	0.000	0.000	0.000	0.000
160	A	198	ASP	-1	-0.868	-0.915	36.841	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	199	ALA	0	-0.011	-0.017	38.675	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	SER	0	-0.064	-0.044	39.463	0.002	0.002	0.000	0.000	0.000	0.000
163	A	201	VAL	0	0.072	0.034	36.656	0.001	0.001	0.000	0.000	0.000	0.000
164	A	202	PHE	0	-0.059	-0.033	39.205	0.001	0.001	0.000	0.000	0.000	0.000
165	A	203	SER	0	0.055	0.027	43.091	0.005	0.005	0.000	0.000	0.000	0.000
166	A	204	ASP	-1	-0.907	-0.974	45.632	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	205	GLU	-1	-0.823	-0.918	42.464	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	206	TRP	0	-0.022	-0.010	41.395	0.000	0.000	0.000	0.000	0.000	0.000
169	A	207	LEU	0	-0.048	-0.034	44.007	0.003	0.003	0.000	0.000	0.000	0.000
170	A	208	GLN	0	-0.015	0.002	46.855	0.003	0.003	0.000	0.000	0.000	0.000
171	A	209	ALA	0	0.064	0.035	42.281	0.002	0.002	0.000	0.000	0.000	0.000
172	A	210	ILE	0	-0.021	-0.016	43.514	0.002	0.002	0.000	0.000	0.000	0.000
173	A	211	ALA	0	-0.015	-0.010	45.173	0.003	0.003	0.000	0.000	0.000	0.000
174	A	212	ASN	0	0.004	-0.002	45.345	0.005	0.005	0.000	0.000	0.000	0.000
175	A	213	VAL	0	-0.011	0.012	41.771	0.001	0.001	0.000	0.000	0.000	0.000
176	A	214	LEU	0	-0.024	-0.013	44.586	0.002	0.002	0.000	0.000	0.000	0.000
177	A	215	LYS	1	0.933	0.979	47.669	0.047	0.047	0.000	0.000	0.000	0.000
178	A	216	THR	0	0.030	0.006	43.855	0.002	0.002	0.000	0.000	0.000	0.000
179	A	217	PHE	0	-0.010	-0.026	40.510	0.001	0.001	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.942	0.961	46.021	0.037	0.037	0.000	0.000	0.000	0.000
181	A	219	GLU	-1	-0.839	-0.903	48.825	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	220	GLN	0	0.016	-0.002	44.760	0.003	0.003	0.000	0.000	0.000	0.000
183	A	221	GLN	0	-0.091	-0.038	47.190	0.001	0.001	0.000	0.000	0.000	0.000
184	A	222	ARG	1	0.766	0.887	46.418	0.038	0.038	0.000	0.000	0.000	0.000
185	A	223	LYS	1	0.833	0.877	51.546	0.028	0.028	0.000	0.000	0.000	0.000
186	A	224	ASP	-1	-0.922	-0.940	54.660	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	225	ASP	-1	-0.912	-0.968	54.844	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	226	ALA	0	-0.040	-0.020	52.895	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	227	LYS	1	0.877	0.949	51.495	0.027	0.027	0.000	0.000	0.000	0.000
190	A	228	GLY	0	0.101	0.059	50.689	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	229	PRO	0	-0.041	-0.030	49.342	0.000	0.000	0.000	0.000	0.000	0.000
192	A	230	TYR	0	-0.041	-0.029	41.117	0.000	0.000	0.000	0.000	0.000	0.000
193	A	231	ARG	1	0.884	0.947	47.207	0.038	0.038	0.000	0.000	0.000	0.000
194	A	232	PHE	0	-0.005	0.002	39.098	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	233	GLN	0	-0.012	-0.028	43.549	0.003	0.003	0.000	0.000	0.000	0.000
196	A	234	ARG	1	0.895	0.928	34.930	0.076	0.076	0.000	0.000	0.000	0.000
197	A	235	LYS	1	0.920	0.979	42.029	0.046	0.046	0.000	0.000	0.000	0.000
198	A	236	THR	0	0.031	0.017	36.833	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	237	GLU	-1	-0.906	-0.951	35.720	-0.059	-0.059	0.000	0.000	0.000	0.000
200	A	238	ARG	1	0.841	0.918	30.004	0.083	0.083	0.000	0.000	0.000	0.000
201	A	239	ALA	0	0.016	-0.005	36.054	0.000	0.000	0.000	0.000	0.000	0.000
202	A	240	LEU	0	-0.039	-0.008	33.792	0.002	0.002	0.000	0.000	0.000	0.000
203	A	241	ASP	-1	-0.743	-0.859	34.105	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	242	THR	0	-0.039	-0.019	36.988	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	243	MET	0	-0.001	0.029	40.758	0.001	0.001	0.000	0.000	0.000	0.000
206	A	244	THR	0	-0.004	-0.030	43.098	0.001	0.001	0.000	0.000	0.000	0.000
207	A	245	ASN	0	-0.058	-0.043	45.777	0.001	0.001	0.000	0.000	0.000	0.000
208	A	246	ASP	-1	-0.870	-0.943	49.289	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	247	GLY	0	0.019	0.017	46.179	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	248	TRP	0	0.004	0.005	46.846	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	249	GLY	0	0.034	0.021	45.238	0.000	0.000	0.000	0.000	0.000	0.000
212	A	250	ASN	0	-0.023	-0.012	44.160	0.002	0.002	0.000	0.000	0.000	0.000
213	A	251	PRO	0	0.008	0.011	46.968	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	252	VAL	0	0.024	0.007	46.414	0.001	0.001	0.000	0.000	0.000	0.000
215	A	253	LYS	1	0.860	0.949	49.528	0.017	0.017	0.000	0.000	0.000	0.000
216	A	254	PRO	0	0.067	0.029	50.893	0.000	0.000	0.000	0.000	0.000	0.000
217	A	255	VAL	0	-0.068	-0.039	49.105	0.001	0.001	0.000	0.000	0.000	0.000
218	A	256	GLY	0	0.025	0.015	50.340	0.001	0.001	0.000	0.000	0.000	0.000
219	A	257	LEU	0	-0.067	-0.021	44.227	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	258	ILE	0	0.006	0.003	43.324	0.000	0.000	0.000	0.000	0.000	0.000
221	A	259	ALA	0	-0.028	-0.019	43.274	0.000	0.000	0.000	0.000	0.000	0.000
222	A	260	SER	0	-0.003	-0.016	38.083	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	261	ALA	0	-0.002	0.004	40.559	0.002	0.002	0.000	0.000	0.000	0.000
224	A	262	PHE	0	0.010	0.005	35.655	0.001	0.001	0.000	0.000	0.000	0.000
225	A	263	ARG	1	0.870	0.912	32.888	0.044	0.044	0.000	0.000	0.000	0.000
226	A	264	PRO	0	-0.009	0.009	29.692	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	265	SER	0	-0.032	-0.026	28.572	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	266	ASP	-1	-0.804	-0.880	29.579	-0.106	-0.106	0.000	0.000	0.000	0.000
229	A	267	ASP	-1	-0.802	-0.892	31.092	-0.068	-0.068	0.000	0.000	0.000	0.000
230	A	268	ALA	0	-0.015	-0.015	33.822	0.002	0.002	0.000	0.000	0.000	0.000
231	A	269	THR	0	-0.063	-0.028	37.027	0.002	0.002	0.000	0.000	0.000	0.000
232	A	270	THR	0	-0.077	-0.029	38.621	0.001	0.001	0.000	0.000	0.000	0.000
233	A	271	PHE	0	-0.036	-0.026	40.810	0.002	0.002	0.000	0.000	0.000	0.000
234	A	272	GLN	0	0.053	0.009	41.204	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	273	PHE	0	-0.011	0.021	41.779	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	274	LEU	0	0.025	0.006	35.310	0.003	0.003	0.000	0.000	0.000	0.000
237	A	275	VAL	0	-0.002	0.013	37.984	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	276	PRO	0	0.000	0.017	33.499	0.000	0.000	0.000	0.000	0.000	0.000
239	A	277	SER	0	0.058	0.011	35.150	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	278	ASN	0	-0.002	-0.013	36.601	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	279	PHE	0	-0.003	-0.008	37.104	0.001	0.001	0.000	0.000	0.000	0.000
242	A	280	PHE	0	0.034	0.021	32.638	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	281	ALA	0	0.030	0.005	36.745	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	282	VAL	0	-0.041	-0.006	40.031	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	283	THR	0	-0.009	-0.033	37.040	0.001	0.001	0.000	0.000	0.000	0.000
246	A	284	SER	0	-0.023	-0.022	37.529	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	285	LEU	0	-0.003	0.006	39.465	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	286	ARG	1	0.828	0.904	42.479	0.029	0.029	0.000	0.000	0.000	0.000
249	A	287	LYS	1	0.936	0.990	34.909	0.059	0.059	0.000	0.000	0.000	0.000
250	A	288	ALA	0	0.062	0.024	41.582	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	289	ALA	0	0.001	0.004	43.475	0.000	0.000	0.000	0.000	0.000	0.000
252	A	290	GLU	-1	-0.811	-0.873	42.855	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	291	ILE	0	0.014	0.014	40.148	0.000	0.000	0.000	0.000	0.000	0.000
254	A	292	LEU	0	-0.001	-0.003	44.601	0.001	0.001	0.000	0.000	0.000	0.000
255	A	293	ASN	0	-0.059	-0.027	47.918	0.002	0.002	0.000	0.000	0.000	0.000
256	A	294	THR	0	-0.054	-0.033	45.714	0.000	0.000	0.000	0.000	0.000	0.000
257	A	295	VAL	0	0.025	0.026	43.650	0.000	0.000	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.024	-0.014	46.285	0.001	0.001	0.000	0.000	0.000	0.000
259	A	297	ARG	1	0.939	0.989	49.364	0.045	0.045	0.000	0.000	0.000	0.000
260	A	298	LYS	1	0.905	0.948	51.272	0.046	0.046	0.000	0.000	0.000	0.000
261	A	299	PRO	0	0.051	0.017	52.704	0.000	0.000	0.000	0.000	0.000	0.000
262	A	300	ALA	0	-0.031	-0.014	54.358	0.001	0.001	0.000	0.000	0.000	0.000
263	A	301	LEU	0	0.101	0.045	49.237	0.001	0.001	0.000	0.000	0.000	0.000
264	A	302	ALA	0	0.027	0.016	49.531	0.000	0.000	0.000	0.000	0.000	0.000
265	A	303	LYS	1	0.959	0.978	50.100	0.028	0.028	0.000	0.000	0.000	0.000
266	A	304	GLU	-1	-0.928	-0.961	51.718	-0.035	-0.035	0.000	0.000	0.000	0.000
267	A	305	CYS	0	-0.029	0.003	46.595	0.000	0.000	0.000	0.000	0.000	0.000
268	A	306	THR	0	-0.012	-0.014	47.705	0.000	0.000	0.000	0.000	0.000	0.000
269	A	307	ALA	0	-0.028	-0.015	49.149	0.001	0.001	0.000	0.000	0.000	0.000
270	A	308	LEU	0	-0.014	0.002	46.781	0.001	0.001	0.000	0.000	0.000	0.000
271	A	309	ALA	0	0.015	0.007	45.270	0.001	0.001	0.000	0.000	0.000	0.000
272	A	310	ASP	-1	-0.875	-0.943	46.598	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	311	GLU	-1	-0.859	-0.899	49.136	-0.025	-0.025	0.000	0.000	0.000	0.000
274	A	312	VAL	0	0.015	0.005	43.640	0.002	0.002	0.000	0.000	0.000	0.000
275	A	313	GLU	-1	-0.842	-0.920	44.501	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	314	LYN	0	-0.014	0.002	45.835	0.003	0.003	0.000	0.000	0.000	0.000
277	A	315	ALA	0	-0.004	0.002	47.637	0.002	0.002	0.000	0.000	0.000	0.000
278	A	316	LEU	0	0.030	0.006	41.488	0.001	0.001	0.000	0.000	0.000	0.000
279	A	317	LYS	1	0.861	0.914	45.005	0.017	0.017	0.000	0.000	0.000	0.000
280	A	318	LYS	1	0.894	0.960	46.496	0.016	0.016	0.000	0.000	0.000	0.000
281	A	319	TYR	0	-0.002	-0.003	47.007	0.001	0.001	0.000	0.000	0.000	0.000
282	A	320	ALA	0	0.035	0.031	41.540	0.000	0.000	0.000	0.000	0.000	0.000
283	A	321	VAL	0	-0.009	0.013	41.866	0.001	0.001	0.000	0.000	0.000	0.000
284	A	322	CYS	0	0.027	0.040	42.006	0.001	0.001	0.000	0.000	0.000	0.000
285	A	323	ASN	0	-0.059	-0.042	42.945	0.001	0.001	0.000	0.000	0.000	0.000
286	A	324	HIS	0	0.105	0.062	39.203	0.002	0.002	0.000	0.000	0.000	0.000
287	A	325	PRO	0	-0.024	-0.014	42.765	0.002	0.002	0.000	0.000	0.000	0.000
288	A	326	LYS	1	0.849	0.927	36.176	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	327	TYR	0	-0.031	-0.047	34.448	0.004	0.004	0.000	0.000	0.000	0.000
290	A	328	GLY	0	0.011	0.019	39.369	0.000	0.000	0.000	0.000	0.000	0.000
291	A	329	LYS	1	0.890	0.934	41.685	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	330	ILE	0	0.036	0.022	37.696	0.002	0.002	0.000	0.000	0.000	0.000
293	A	331	TYR	0	-0.016	-0.045	36.831	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	332	ALA	0	-0.022	-0.005	37.646	0.001	0.001	0.000	0.000	0.000	0.000
295	A	333	PHE	0	0.042	0.000	32.459	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	334	GLU	-1	-0.699	-0.859	37.007	-0.039	-0.039	0.000	0.000	0.000	0.000
297	A	335	VAL	0	-0.006	0.005	39.900	0.003	0.003	0.000	0.000	0.000	0.000
298	A	336	ASP	-1	-0.710	-0.862	43.709	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	337	GLY	0	0.004	0.012	46.633	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	338	PHE	0	-0.071	-0.056	49.278	0.001	0.001	0.000	0.000	0.000	0.000
301	A	339	GLY	0	-0.016	-0.006	49.367	0.001	0.001	0.000	0.000	0.000	0.000
302	A	340	ASN	0	-0.095	-0.032	45.852	0.003	0.003	0.000	0.000	0.000	0.000
303	A	341	GLN	0	-0.051	-0.060	42.814	0.000	0.000	0.000	0.000	0.000	0.000
304	A	342	LEU	0	-0.004	0.011	37.341	0.002	0.002	0.000	0.000	0.000	0.000
305	A	343	LEU	0	-0.018	-0.021	37.936	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	344	MET	0	-0.002	0.000	32.109	0.002	0.002	0.000	0.000	0.000	0.000
307	A	345	ASP	-1	-0.780	-0.921	29.483	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	346	ASP	-1	-0.804	-0.895	28.504	-0.059	-0.059	0.000	0.000	0.000	0.000
309	A	347	ALA	0	-0.030	-0.020	23.541	0.002	0.002	0.000	0.000	0.000	0.000
310	A	348	ASN	0	-0.076	-0.050	25.286	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	349	VAL	0	0.020	0.028	25.194	0.009	0.009	0.000	0.000	0.000	0.000
312	A	350	PRO	0	-0.041	-0.028	27.850	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	351	SER	0	0.102	0.045	27.482	0.001	0.001	0.000	0.000	0.000	0.000
314	A	352	LEU	0	-0.032	-0.025	30.454	0.001	0.001	0.000	0.000	0.000	0.000
315	A	353	ILE	0	-0.003	-0.001	25.642	0.003	0.003	0.000	0.000	0.000	0.000
316	A	354	ALA	0	0.039	0.026	27.077	0.005	0.005	0.000	0.000	0.000	0.000
317	A	355	LEU	0	-0.001	0.013	28.594	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	356	PRO	0	-0.033	-0.027	30.129	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	357	TYR	0	-0.106	-0.066	24.654	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	358	LEU	0	-0.033	-0.015	28.760	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	359	GLY	0	-0.037	-0.007	31.144	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	360	ASP	-1	-0.844	-0.910	33.756	-0.042	-0.042	0.000	0.000	0.000	0.000
323	A	361	VAL	0	-0.032	-0.006	34.668	0.003	0.003	0.000	0.000	0.000	0.000
324	A	362	LYS	1	0.930	0.961	34.906	0.013	0.013	0.000	0.000	0.000	0.000
325	A	363	VAL	0	0.106	0.046	30.326	0.001	0.001	0.000	0.000	0.000	0.000
326	A	364	THR	0	-0.022	-0.016	33.375	0.003	0.003	0.000	0.000	0.000	0.000
327	A	365	ASP	-1	-0.821	-0.880	36.300	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	366	PRO	0	0.021	-0.006	37.139	0.002	0.002	0.000	0.000	0.000	0.000
329	A	367	ILE	0	0.015	0.012	38.518	0.003	0.003	0.000	0.000	0.000	0.000
330	A	368	TYR	0	-0.039	-0.011	29.448	0.003	0.003	0.000	0.000	0.000	0.000
331	A	369	GLN	0	-0.025	-0.026	31.774	0.006	0.006	0.000	0.000	0.000	0.000
332	A	370	ASN	0	-0.091	-0.032	34.147	0.007	0.007	0.000	0.000	0.000	0.000
333	A	371	THR	0	0.018	-0.009	33.588	0.001	0.001	0.000	0.000	0.000	0.000
334	A	372	ARG	1	0.831	0.928	25.517	-0.037	-0.037	0.000	0.000	0.000	0.000
335	A	373	LYS	1	0.910	0.950	30.267	-0.030	-0.030	0.000	0.000	0.000	0.000
336	A	374	PHE	0	-0.007	0.006	31.655	0.003	0.003	0.000	0.000	0.000	0.000
337	A	375	VAL	0	-0.006	0.009	28.981	0.000	0.000	0.000	0.000	0.000	0.000
338	A	376	TRP	0	-0.070	-0.034	21.603	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	377	SER	0	-0.005	-0.016	28.314	0.009	0.009	0.000	0.000	0.000	0.000
340	A	378	GLU	-1	-0.899	-0.967	29.010	0.028	0.028	0.000	0.000	0.000	0.000
341	A	379	ASP	-1	-0.865	-0.909	31.638	0.021	0.021	0.000	0.000	0.000	0.000
342	A	380	ASN	0	-0.049	-0.010	29.675	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	381	PRO	0	0.011	-0.011	31.508	0.001	0.001	0.000	0.000	0.000	0.000
344	A	382	TYR	0	0.001	-0.007	28.794	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	383	PHE	0	-0.004	0.016	24.809	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	384	PHE	0	0.026	0.009	23.909	0.001	0.001	0.000	0.000	0.000	0.000
347	A	385	LYS	1	0.928	0.944	22.667	-0.093	-0.093	0.000	0.000	0.000	0.000
348	A	386	GLY	0	-0.020	-0.015	21.691	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	387	SER	0	-0.076	-0.046	19.500	0.010	0.010	0.000	0.000	0.000	0.000
350	A	388	ALA	0	0.004	0.006	15.423	0.030	0.030	0.000	0.000	0.000	0.000
351	A	389	GLY	0	0.021	-0.010	15.801	0.024	0.024	0.000	0.000	0.000	0.000
352	A	390	GLU	-1	-0.851	-0.921	18.324	0.074	0.074	0.000	0.000	0.000	0.000
353	A	391	GLY	0	0.036	-0.013	20.298	0.006	0.006	0.000	0.000	0.000	0.000
354	A	392	ILE	0	-0.036	-0.004	22.402	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	393	GLY	0	0.047	0.020	23.473	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	394	GLY	0	0.040	0.013	25.231	0.001	0.001	0.000	0.000	0.000	0.000
357	A	395	PRO	0	-0.081	-0.054	28.354	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	396	HIS	0	-0.009	0.027	26.345	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	397	ILE	0	-0.010	0.004	23.438	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	398	GLY	0	-0.003	0.004	26.701	0.003	0.003	0.000	0.000	0.000	0.000
361	A	399	TYR	0	-0.032	-0.036	26.764	0.002	0.002	0.000	0.000	0.000	0.000
362	A	400	ASP	-1	-0.923	-0.965	24.164	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	401	MET	0	-0.008	0.024	19.957	0.007	0.007	0.000	0.000	0.000	0.000
364	A	402	ILE	0	-0.010	0.017	18.523	0.001	0.001	0.000	0.000	0.000	0.000
365	A	403	TRP	0	0.060	0.024	19.432	-0.023	-0.023	0.000	0.000	0.000	0.000
366	A	404	PRO	0	0.010	0.015	15.592	0.030	0.030	0.000	0.000	0.000	0.000
367	A	405	MET	0	-0.001	0.058	17.674	0.020	0.020	0.000	0.000	0.000	0.000
368	A	406	SER	0	-0.006	-0.010	20.399	0.019	0.019	0.000	0.000	0.000	0.000
369	A	407	ILE	0	0.031	0.013	16.639	0.013	0.013	0.000	0.000	0.000	0.000
370	A	408	MET	0	-0.039	-0.007	16.978	0.021	0.021	0.000	0.000	0.000	0.000
371	A	409	MET	0	0.015	0.016	19.294	0.011	0.011	0.000	0.000	0.000	0.000
372	A	410	LYS	1	0.858	0.938	21.815	-0.071	-0.071	0.000	0.000	0.000	0.000
373	A	411	ALA	0	0.004	-0.016	19.286	0.007	0.007	0.000	0.000	0.000	0.000
374	A	412	PHE	0	0.014	-0.005	20.457	0.007	0.007	0.000	0.000	0.000	0.000
375	A	413	THR	0	-0.065	-0.044	23.329	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	414	SER	0	-0.072	-0.053	23.651	0.004	0.004	0.000	0.000	0.000	0.000
377	A	415	GLN	0	-0.019	-0.016	25.655	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	416	ASN	0	0.000	-0.013	25.342	0.010	0.010	0.000	0.000	0.000	0.000
379	A	417	ASP	-1	-0.746	-0.856	21.675	0.099	0.099	0.000	0.000	0.000	0.000
380	A	418	ALA	0	-0.024	-0.013	20.657	0.023	0.023	0.000	0.000	0.000	0.000
381	A	419	GLU	-1	-0.751	-0.813	20.656	0.090	0.090	0.000	0.000	0.000	0.000
382	A	420	ILE	0	0.036	0.021	18.285	0.013	0.013	0.000	0.000	0.000	0.000
383	A	421	LYS	1	0.940	0.981	15.359	-0.320	-0.320	0.000	0.000	0.000	0.000
384	A	422	THR	0	-0.073	-0.045	15.633	0.047	0.047	0.000	0.000	0.000	0.000
385	A	423	CYS	0	-0.007	0.005	16.029	0.013	0.013	0.000	0.000	0.000	0.000
386	A	424	ILE	0	0.013	0.010	12.016	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	425	LYS	1	0.876	0.927	10.958	-0.715	-0.715	0.000	0.000	0.000	0.000
388	A	426	MET	0	0.002	0.038	11.396	0.045	0.045	0.000	0.000	0.000	0.000
389	A	427	LEU	0	-0.032	0.008	12.388	-0.046	-0.046	0.000	0.000	0.000	0.000
390	A	428	MET	0	-0.051	-0.020	6.821	-0.145	-0.145	0.000	0.000	0.000	0.000
391	A	429	ASP	-1	-0.898	-0.948	7.316	0.891	0.891	0.000	0.000	0.000	0.000
392	A	430	THR	0	-0.060	-0.048	9.565	-0.122	-0.122	0.000	0.000	0.000	0.000
393	A	431	ASP	-1	-0.721	-0.849	6.240	-1.357	-1.357	0.000	0.000	0.000	0.000
394	A	432	ALA	0	-0.043	-0.017	9.252	-0.210	-0.210	0.000	0.000	0.000	0.000
395	A	433	GLY	0	-0.043	-0.027	5.030	-0.022	-0.022	0.000	0.000	0.000	0.000
396	A	434	THR	0	-0.067	-0.037	5.625	-0.718	-0.718	0.000	0.000	0.000	0.000
397	A	435	GLY	0	0.014	-0.010	6.046	-0.221	-0.221	0.000	0.000	0.000	0.000
398	A	436	PHE	0	-0.043	-0.026	6.702	0.238	0.238	0.000	0.000	0.000	0.000
399	A	437	MET	0	-0.035	-0.012	10.487	0.099	0.099	0.000	0.000	0.000	0.000
400	A	438	HIS	1	0.847	0.932	11.614	0.502	0.502	0.000	0.000	0.000	0.000
401	A	439	GLU	-1	-0.784	-0.858	15.636	-0.122	-0.122	0.000	0.000	0.000	0.000
402	A	440	SER	0	-0.037	-0.023	18.739	0.035	0.035	0.000	0.000	0.000	0.000
403	A	441	PHE	0	0.032	0.007	15.659	-0.032	-0.032	0.000	0.000	0.000	0.000
404	A	442	ASN	0	0.079	0.040	17.698	0.045	0.045	0.000	0.000	0.000	0.000
405	A	443	LYS	1	0.899	0.962	18.210	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	444	ASN	0	-0.039	-0.032	19.614	0.037	0.037	0.000	0.000	0.000	0.000
407	A	445	ASP	-1	-0.886	-0.956	15.985	-0.063	-0.063	0.000	0.000	0.000	0.000
408	A	446	PRO	0	0.032	0.020	12.391	-0.028	-0.028	0.000	0.000	0.000	0.000
409	A	447	LYS	1	0.910	0.958	12.158	0.018	0.018	0.000	0.000	0.000	0.000
410	A	448	ASN	0	-0.015	0.012	14.337	-0.038	-0.038	0.000	0.000	0.000	0.000
411	A	449	PHE	0	-0.017	-0.024	13.364	0.000	0.000	0.000	0.000	0.000	0.000
412	A	450	THR	0	-0.013	-0.041	17.400	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	451	ARG	1	0.892	0.919	18.246	0.200	0.200	0.000	0.000	0.000	0.000
414	A	452	ALA	0	-0.004	-0.002	14.304	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	453	TRP	0	-0.015	0.012	14.499	-0.069	-0.069	0.000	0.000	0.000	0.000
416	A	454	PHE	0	0.057	0.022	16.672	0.047	0.047	0.000	0.000	0.000	0.000
417	A	455	ALA	0	0.053	0.028	17.976	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	456	TRP	0	0.031	0.003	19.081	0.000	0.000	0.000	0.000	0.000	0.000
419	A	457	GLN	0	0.014	-0.022	17.254	0.027	0.027	0.000	0.000	0.000	0.000
420	A	458	ASN	0	-0.006	-0.007	14.059	0.010	0.010	0.000	0.000	0.000	0.000
421	A	459	THR	0	0.021	0.016	15.931	0.008	0.008	0.000	0.000	0.000	0.000
422	A	460	LEU	0	0.025	0.011	18.766	0.020	0.020	0.000	0.000	0.000	0.000
423	A	461	PHE	0	0.049	0.004	10.680	0.032	0.032	0.000	0.000	0.000	0.000
424	A	462	GLY	0	-0.001	-0.008	15.385	0.035	0.035	0.000	0.000	0.000	0.000
425	A	463	GLU	-1	-0.825	-0.901	16.256	-0.086	-0.086	0.000	0.000	0.000	0.000
426	A	464	LEU	0	-0.046	-0.018	16.646	0.020	0.020	0.000	0.000	0.000	0.000
427	A	465	ILE	0	0.008	0.002	12.999	0.028	0.028	0.000	0.000	0.000	0.000
428	A	466	LEU	0	0.033	0.018	16.172	0.010	0.010	0.000	0.000	0.000	0.000
429	A	467	LYS	1	0.895	0.965	18.590	0.015	0.015	0.000	0.000	0.000	0.000
430	A	468	LEU	0	-0.017	-0.017	16.661	0.012	0.012	0.000	0.000	0.000	0.000
431	A	469	VAL	0	0.007	-0.001	16.306	0.009	0.009	0.000	0.000	0.000	0.000
432	A	470	ASN	0	-0.031	-0.018	19.106	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	471	GLU	-1	-0.959	-0.972	22.165	0.002	0.002	0.000	0.000	0.000	0.000
434	A	472	GLY	0	-0.040	-0.014	22.324	0.010	0.010	0.000	0.000	0.000	0.000
435	A	473	LYS	1	0.833	0.899	19.732	-0.046	-0.046	0.000	0.000	0.000	0.000
436	A	474	VAL	0	0.051	0.015	16.565	0.032	0.032	0.000	0.000	0.000	0.000
437	A	475	ASP	-1	-0.866	-0.932	15.715	0.124	0.124	0.000	0.000	0.000	0.000
438	A	476	LEU	0	-0.060	-0.014	16.676	0.042	0.042	0.000	0.000	0.000	0.000
439	A	477	LEU	0	0.013	0.022	12.698	0.063	0.063	0.000	0.000	0.000	0.000
440	A	478	ASN	0	0.060	0.023	11.956	0.166	0.166	0.000	0.000	0.000	0.000
441	A	479	SER	0	-0.087	-0.047	12.888	0.034	0.034	0.000	0.000	0.000	0.000
442	A	480	ILE	0	-0.085	-0.044	9.625	0.007	0.007	0.000	0.000	0.000	0.000
443	A	481	GLN	0	0.024	0.008	8.131	0.094	0.094	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:TYR)