FMO DATABASE

FMODB ID: 984M2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9010235.334198
FMO2-HF: Nuclear repulsion	8831075.139973
FMO2-HF: Total energy	-179160.194225
FMO2-MP2: Total energy	-179678.664519

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.
-19.876	-8.009	6.259	-4.372	-13.754	-0.005

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 : -0.030 / q_NPA : -0.030

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	-0.002	-0.003	3.862	-1.737	-0.125	-0.015	-0.678	-0.919	0.002
4	A	42	ASN	0	-0.010	-0.007	5.660	-0.026	-0.026	0.000	0.000	0.000	0.000
5	A	43	ARG	1	0.716	0.814	7.907	1.190	1.190	0.000	0.000	0.000	0.000
6	A	44	PRO	0	-0.028	-0.001	11.021	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	45	GLU	-1	-0.752	-0.856	13.491	-0.450	-0.450	0.000	0.000	0.000	0.000
8	A	46	ALA	0	-0.002	0.012	15.123	0.026	0.026	0.000	0.000	0.000	0.000
9	A	47	SER	0	-0.101	-0.094	16.806	0.049	0.049	0.000	0.000	0.000	0.000
10	A	48	LYS	1	0.823	0.893	17.771	0.382	0.382	0.000	0.000	0.000	0.000
11	A	49	ARG	1	0.832	0.936	12.626	0.732	0.732	0.000	0.000	0.000	0.000
12	A	50	LEU	0	-0.026	0.004	19.176	0.035	0.035	0.000	0.000	0.000	0.000
13	A	51	PHE	0	-0.015	-0.009	21.278	0.037	0.037	0.000	0.000	0.000	0.000
14	A	52	VAL	0	0.007	-0.004	19.038	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	53	SER	0	-0.025	-0.033	20.005	0.034	0.034	0.000	0.000	0.000	0.000
16	A	54	GLN	0	0.043	0.010	19.841	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	55	GLU	-1	-0.803	-0.862	20.232	-0.214	-0.214	0.000	0.000	0.000	0.000
18	A	56	VAL	0	0.004	-0.002	16.763	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	57	GLU	-1	-0.767	-0.854	14.796	-0.644	-0.644	0.000	0.000	0.000	0.000
20	A	58	ARG	1	0.841	0.885	15.339	0.198	0.198	0.000	0.000	0.000	0.000
21	A	59	GLN	0	-0.048	-0.034	16.721	0.011	0.011	0.000	0.000	0.000	0.000
22	A	60	ILE	0	-0.019	-0.004	10.833	0.022	0.022	0.000	0.000	0.000	0.000
23	A	61	ASP	-1	-0.818	-0.905	11.964	-0.708	-0.708	0.000	0.000	0.000	0.000
24	A	62	HIS	0	-0.058	-0.008	13.273	0.018	0.018	0.000	0.000	0.000	0.000
25	A	63	ILE	0	0.016	0.001	10.801	0.037	0.037	0.000	0.000	0.000	0.000
26	A	64	LYS	1	0.792	0.870	7.587	1.207	1.207	0.000	0.000	0.000	0.000
27	A	65	GLN	0	-0.106	-0.043	9.859	0.017	0.017	0.000	0.000	0.000	0.000
28	A	66	LEU	0	-0.034	-0.006	12.526	0.056	0.056	0.000	0.000	0.000	0.000
29	A	67	LEU	0	-0.021	-0.009	10.768	0.081	0.081	0.000	0.000	0.000	0.000
30	A	68	THR	0	0.014	0.001	9.440	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	69	ASN	0	-0.052	-0.025	6.340	0.648	0.648	0.000	0.000	0.000	0.000
32	A	70	ALA	0	0.061	0.017	2.675	-0.726	-0.071	0.408	-0.289	-0.774	0.001
33	A	71	LYS	1	0.814	0.896	2.846	-3.617	0.205	0.989	-1.314	-3.497	0.012
34	A	72	LEU	0	0.050	0.013	4.193	-2.128	-1.868	0.027	0.015	-0.302	0.001
35	A	73	ALA	0	0.026	0.018	6.459	-0.480	-0.480	0.000	0.000	0.000	0.000
36	A	74	TRP	0	-0.055	-0.004	2.828	-8.797	-3.447	4.851	-2.098	-8.103	-0.021
37	A	75	MET	0	-0.021	0.005	4.985	-0.593	-0.425	-0.001	-0.008	-0.159	0.000
38	A	76	PHE	0	0.017	0.004	7.384	-0.125	-0.125	0.000	0.000	0.000	0.000
39	A	77	GLU	-1	-0.837	-0.919	6.914	-1.680	-1.680	0.000	0.000	0.000	0.000
40	A	78	ASN	0	-0.021	-0.017	5.077	0.039	0.039	0.000	0.000	0.000	0.000
41	A	79	CYS	0	-0.080	-0.021	9.257	0.137	0.137	0.000	0.000	0.000	0.000
42	A	80	PHE	0	0.056	0.027	12.321	0.075	0.075	0.000	0.000	0.000	0.000
43	A	81	PRO	0	0.024	0.029	12.903	0.075	0.075	0.000	0.000	0.000	0.000
44	A	82	ASN	0	0.018	0.022	13.640	0.081	0.081	0.000	0.000	0.000	0.000
45	A	83	THR	0	0.050	0.034	15.489	0.018	0.018	0.000	0.000	0.000	0.000
46	A	84	LEU	0	-0.009	0.003	18.768	0.028	0.028	0.000	0.000	0.000	0.000
47	A	85	ASP	-1	-0.736	-0.865	14.477	-0.706	-0.706	0.000	0.000	0.000	0.000
48	A	86	THR	0	-0.018	-0.023	15.999	0.007	0.007	0.000	0.000	0.000	0.000
49	A	87	THR	0	-0.052	-0.027	18.963	0.032	0.032	0.000	0.000	0.000	0.000
50	A	88	VAL	0	0.015	0.007	22.161	0.032	0.032	0.000	0.000	0.000	0.000
51	A	89	HIS	0	0.016	0.010	24.490	0.000	0.000	0.000	0.000	0.000	0.000
52	A	90	PHE	0	0.002	-0.003	27.553	0.013	0.013	0.000	0.000	0.000	0.000
53	A	91	ASP	-1	-0.752	-0.861	29.742	-0.141	-0.141	0.000	0.000	0.000	0.000
54	A	92	GLY	0	0.001	0.002	31.830	0.008	0.008	0.000	0.000	0.000	0.000
55	A	93	LYS	1	0.751	0.866	32.810	0.135	0.135	0.000	0.000	0.000	0.000
56	A	94	GLU	-1	-0.914	-0.964	35.598	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	95	ASP	-1	-0.820	-0.889	34.717	-0.131	-0.131	0.000	0.000	0.000	0.000
58	A	96	THR	0	-0.030	-0.034	28.147	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	97	PHE	0	0.003	0.012	28.587	0.007	0.007	0.000	0.000	0.000	0.000
60	A	98	VAL	0	-0.018	-0.036	24.558	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	99	TYR	0	-0.008	0.010	24.159	0.008	0.008	0.000	0.000	0.000	0.000
62	A	100	THR	0	0.008	0.009	23.699	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	101	GLY	0	0.018	0.002	20.381	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	102	ASP	-1	-0.821	-0.910	19.046	-0.358	-0.358	0.000	0.000	0.000	0.000
65	A	103	ILE	0	-0.011	0.018	21.817	0.020	0.020	0.000	0.000	0.000	0.000
66	A	104	HIS	0	0.016	0.004	25.498	0.007	0.007	0.000	0.000	0.000	0.000
67	A	105	ALA	0	0.036	0.011	27.347	0.013	0.013	0.000	0.000	0.000	0.000
68	A	106	MET	0	-0.024	0.020	27.781	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	107	TRP	0	0.024	0.002	27.918	0.008	0.008	0.000	0.000	0.000	0.000
70	A	108	LEU	0	-0.013	0.017	29.380	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	109	ARG	1	0.787	0.873	27.439	0.125	0.125	0.000	0.000	0.000	0.000
72	A	110	ASP	-1	-0.831	-0.922	24.668	-0.197	-0.197	0.000	0.000	0.000	0.000
73	A	111	SER	0	0.027	-0.008	25.479	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	112	GLY	0	-0.017	-0.001	27.364	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	113	ALA	0	-0.041	-0.034	24.375	0.009	0.009	0.000	0.000	0.000	0.000
76	A	114	GLN	0	-0.014	-0.035	21.680	0.013	0.013	0.000	0.000	0.000	0.000
77	A	115	VAL	0	0.045	0.016	21.922	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	116	TRP	0	-0.040	-0.009	24.359	0.009	0.009	0.000	0.000	0.000	0.000
79	A	117	PRO	0	-0.012	0.005	21.046	0.013	0.013	0.000	0.000	0.000	0.000
80	A	118	TYR	0	0.009	-0.023	18.254	0.010	0.010	0.000	0.000	0.000	0.000
81	A	119	VAL	0	0.032	0.021	23.389	0.005	0.005	0.000	0.000	0.000	0.000
82	A	120	GLN	0	-0.095	-0.052	22.608	0.019	0.019	0.000	0.000	0.000	0.000
83	A	121	LEU	0	-0.027	-0.018	20.415	0.004	0.004	0.000	0.000	0.000	0.000
84	A	122	ALA	0	0.036	0.021	24.980	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	123	ASN	0	-0.055	-0.052	27.830	0.002	0.002	0.000	0.000	0.000	0.000
86	A	124	LYS	1	0.890	0.944	25.324	0.146	0.146	0.000	0.000	0.000	0.000
87	A	125	ASP	-1	-0.777	-0.860	24.119	-0.244	-0.244	0.000	0.000	0.000	0.000
88	A	126	PRO	0	0.042	0.009	27.115	0.001	0.001	0.000	0.000	0.000	0.000
89	A	127	GLU	-1	-0.771	-0.856	27.210	-0.164	-0.164	0.000	0.000	0.000	0.000
90	A	128	LEU	0	-0.011	-0.008	23.168	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	129	LYS	1	0.865	0.941	26.729	0.118	0.118	0.000	0.000	0.000	0.000
92	A	130	LYS	1	0.801	0.881	30.062	0.158	0.158	0.000	0.000	0.000	0.000
93	A	131	MET	0	-0.013	0.029	24.753	0.006	0.006	0.000	0.000	0.000	0.000
94	A	132	LEU	0	0.030	0.003	26.401	0.004	0.004	0.000	0.000	0.000	0.000
95	A	133	ALA	0	0.004	0.006	29.699	0.006	0.006	0.000	0.000	0.000	0.000
96	A	134	GLY	0	0.034	0.018	32.573	0.007	0.007	0.000	0.000	0.000	0.000
97	A	135	VAL	0	-0.009	-0.003	28.021	0.002	0.002	0.000	0.000	0.000	0.000
98	A	136	ILE	0	-0.024	-0.002	31.465	0.007	0.007	0.000	0.000	0.000	0.000
99	A	137	ASN	0	-0.015	-0.020	34.249	0.010	0.010	0.000	0.000	0.000	0.000
100	A	138	ARG	1	0.799	0.889	32.665	0.147	0.147	0.000	0.000	0.000	0.000
101	A	139	GLN	0	0.025	-0.003	30.457	0.011	0.011	0.000	0.000	0.000	0.000
102	A	140	PHE	0	-0.020	-0.022	35.397	0.006	0.006	0.000	0.000	0.000	0.000
103	A	141	LYS	1	0.888	0.937	37.645	0.118	0.118	0.000	0.000	0.000	0.000
104	A	142	CYS	0	-0.065	-0.022	36.086	0.002	0.002	0.000	0.000	0.000	0.000
105	A	143	ILE	0	-0.015	-0.016	37.534	0.005	0.005	0.000	0.000	0.000	0.000
106	A	144	ASN	0	-0.037	-0.042	40.337	0.008	0.008	0.000	0.000	0.000	0.000
107	A	145	ILE	0	-0.047	0.008	39.683	0.004	0.004	0.000	0.000	0.000	0.000
108	A	146	ASP	-1	-0.779	-0.894	41.433	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	147	PRO	0	-0.021	0.011	40.638	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	148	TYR	0	-0.061	-0.070	40.826	0.001	0.001	0.000	0.000	0.000	0.000
111	A	149	ALA	0	-0.012	-0.003	37.836	0.000	0.000	0.000	0.000	0.000	0.000
112	A	150	ASN	0	-0.026	-0.012	32.505	0.004	0.004	0.000	0.000	0.000	0.000
113	A	151	ALA	0	-0.031	-0.014	31.875	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	152	PHE	0	0.015	-0.001	32.835	0.007	0.007	0.000	0.000	0.000	0.000
115	A	153	ASN	0	-0.017	-0.017	32.709	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	154	MET	0	-0.030	-0.015	29.810	0.003	0.003	0.000	0.000	0.000	0.000
117	A	155	ASN	0	-0.073	-0.055	34.134	0.000	0.000	0.000	0.000	0.000	0.000
118	A	156	SER	0	-0.004	-0.015	37.910	0.005	0.005	0.000	0.000	0.000	0.000
119	A	157	GLU	-1	-0.793	-0.891	34.197	-0.132	-0.132	0.000	0.000	0.000	0.000
120	A	158	GLY	0	-0.019	0.004	38.082	0.002	0.002	0.000	0.000	0.000	0.000
121	A	159	GLY	0	0.063	0.024	36.114	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.962	-0.977	34.106	-0.109	-0.109	0.000	0.000	0.000	0.000
123	A	161	TRP	0	0.053	0.011	32.983	0.009	0.009	0.000	0.000	0.000	0.000
124	A	162	MET	0	-0.044	0.003	38.099	0.004	0.004	0.000	0.000	0.000	0.000
125	A	163	SER	0	-0.069	-0.035	40.544	0.006	0.006	0.000	0.000	0.000	0.000
126	A	164	ASP	-1	-0.773	-0.855	38.994	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	165	LEU	0	-0.082	-0.039	42.240	0.003	0.003	0.000	0.000	0.000	0.000
128	A	166	THR	0	-0.039	-0.048	41.961	0.001	0.001	0.000	0.000	0.000	0.000
129	A	167	ASP	-1	-0.869	-0.917	45.328	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	168	MET	0	-0.049	-0.017	38.596	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	169	LYS	1	0.821	0.886	42.114	0.084	0.084	0.000	0.000	0.000	0.000
132	A	170	PRO	0	0.039	0.020	41.081	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	171	GLU	-1	-0.778	-0.893	39.219	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	172	LEU	0	-0.079	-0.032	37.247	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	173	HIS	0	0.045	0.031	31.121	0.002	0.002	0.000	0.000	0.000	0.000
136	A	174	GLU	-1	-0.814	-0.910	33.216	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	175	ARG	1	0.794	0.878	36.021	0.072	0.072	0.000	0.000	0.000	0.000
138	A	176	LYS	1	0.823	0.936	33.152	0.112	0.112	0.000	0.000	0.000	0.000
139	A	177	TRP	0	0.021	-0.001	37.063	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	178	GLH	0	-0.034	-0.052	33.079	0.000	0.000	0.000	0.000	0.000	0.000
141	A	179	ILE	0	0.005	0.007	36.811	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	180	ASP	-1	-0.810	-0.921	32.048	-0.099	-0.099	0.000	0.000	0.000	0.000
143	A	181	SER	0	0.013	0.007	33.369	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	182	LEU	0	-0.012	0.004	34.403	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	183	CYS	0	-0.068	-0.011	35.085	0.001	0.001	0.000	0.000	0.000	0.000
146	A	184	TYR	0	-0.020	-0.022	27.886	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	185	PRO	0	0.048	0.031	32.329	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	186	ILE	0	-0.023	0.002	34.081	0.001	0.001	0.000	0.000	0.000	0.000
149	A	187	ARG	1	0.844	0.935	26.905	0.109	0.109	0.000	0.000	0.000	0.000
150	A	188	LEU	0	0.015	0.009	28.621	0.002	0.002	0.000	0.000	0.000	0.000
151	A	189	ALA	0	0.037	0.015	31.854	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	190	TYR	0	-0.042	-0.047	35.077	0.003	0.003	0.000	0.000	0.000	0.000
153	A	191	HIS	0	0.027	0.017	27.851	0.010	0.010	0.000	0.000	0.000	0.000
154	A	192	TYR	0	-0.009	-0.030	31.303	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	193	TRP	0	-0.008	0.007	32.853	0.002	0.002	0.000	0.000	0.000	0.000
156	A	194	LYS	1	0.756	0.863	35.072	0.065	0.065	0.000	0.000	0.000	0.000
157	A	195	THR	0	-0.024	0.003	29.566	0.004	0.004	0.000	0.000	0.000	0.000
158	A	196	THR	0	-0.030	-0.017	31.387	0.000	0.000	0.000	0.000	0.000	0.000
159	A	197	GLY	0	-0.015	-0.002	34.153	0.000	0.000	0.000	0.000	0.000	0.000
160	A	198	ASP	-1	-0.843	-0.885	36.449	-0.096	-0.096	0.000	0.000	0.000	0.000
161	A	199	ALA	0	0.014	-0.005	38.115	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	SER	0	-0.043	-0.029	38.594	0.002	0.002	0.000	0.000	0.000	0.000
163	A	201	VAL	0	0.039	0.021	35.874	0.002	0.002	0.000	0.000	0.000	0.000
164	A	202	PHE	0	-0.044	-0.036	38.493	0.001	0.001	0.000	0.000	0.000	0.000
165	A	203	SER	0	0.066	0.009	42.451	0.006	0.006	0.000	0.000	0.000	0.000
166	A	204	ASP	-1	-0.909	-0.946	45.149	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	205	GLU	-1	-0.795	-0.891	41.571	-0.083	-0.083	0.000	0.000	0.000	0.000
168	A	206	TRP	0	0.003	0.010	40.496	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	207	LEU	0	-0.067	-0.039	43.147	0.003	0.003	0.000	0.000	0.000	0.000
170	A	208	GLN	0	-0.051	-0.016	45.710	0.005	0.005	0.000	0.000	0.000	0.000
171	A	209	ALA	0	0.038	0.032	41.533	0.001	0.001	0.000	0.000	0.000	0.000
172	A	210	ILE	0	-0.006	-0.014	42.525	0.002	0.002	0.000	0.000	0.000	0.000
173	A	211	ALA	0	-0.011	-0.004	44.500	0.003	0.003	0.000	0.000	0.000	0.000
174	A	212	ASN	0	0.025	-0.001	44.810	0.005	0.005	0.000	0.000	0.000	0.000
175	A	213	VAL	0	-0.015	0.012	41.085	0.001	0.001	0.000	0.000	0.000	0.000
176	A	214	LEU	0	-0.042	-0.031	43.841	0.003	0.003	0.000	0.000	0.000	0.000
177	A	215	LYS	1	0.923	0.979	47.002	0.060	0.060	0.000	0.000	0.000	0.000
178	A	216	THR	0	0.007	-0.004	42.943	0.002	0.002	0.000	0.000	0.000	0.000
179	A	217	PHE	0	0.007	-0.024	40.004	0.002	0.002	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.885	0.929	45.601	0.047	0.047	0.000	0.000	0.000	0.000
181	A	219	GLU	-1	-0.831	-0.905	48.483	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	220	GLN	0	0.024	0.016	44.693	0.003	0.003	0.000	0.000	0.000	0.000
183	A	221	GLN	0	-0.043	-0.034	47.149	0.001	0.001	0.000	0.000	0.000	0.000
184	A	222	ARG	1	0.756	0.874	46.248	0.049	0.049	0.000	0.000	0.000	0.000
185	A	223	LYS	1	0.790	0.858	51.526	0.037	0.037	0.000	0.000	0.000	0.000
186	A	224	ASP	-1	-0.926	-0.947	54.613	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	225	ASP	-1	-0.841	-0.922	54.701	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	226	ALA	0	-0.005	-0.001	52.719	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	227	LYS	1	0.777	0.913	50.906	0.037	0.037	0.000	0.000	0.000	0.000
190	A	228	GLY	0	0.075	0.033	50.007	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	229	PRO	0	-0.068	-0.041	49.219	0.000	0.000	0.000	0.000	0.000	0.000
192	A	230	TYR	0	-0.024	-0.031	40.799	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	231	ARG	1	0.816	0.906	46.809	0.050	0.050	0.000	0.000	0.000	0.000
194	A	232	PHE	0	0.005	0.012	38.435	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	233	GLN	0	-0.018	-0.006	42.929	0.003	0.003	0.000	0.000	0.000	0.000
196	A	234	ARG	1	0.818	0.881	34.802	0.096	0.096	0.000	0.000	0.000	0.000
197	A	235	LYS	1	0.916	0.952	41.500	0.060	0.060	0.000	0.000	0.000	0.000
198	A	236	THR	0	-0.005	-0.015	36.398	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	237	GLU	-1	-0.868	-0.921	35.341	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	238	ARG	1	0.791	0.883	30.096	0.106	0.106	0.000	0.000	0.000	0.000
201	A	239	ALA	0	-0.011	-0.014	35.998	0.000	0.000	0.000	0.000	0.000	0.000
202	A	240	LEU	0	-0.036	-0.004	34.312	0.004	0.004	0.000	0.000	0.000	0.000
203	A	241	ASP	-1	-0.722	-0.844	33.902	-0.105	-0.105	0.000	0.000	0.000	0.000
204	A	242	THR	0	0.018	0.006	36.865	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	243	MET	0	-0.022	0.031	40.707	0.002	0.002	0.000	0.000	0.000	0.000
206	A	244	THR	0	0.019	-0.028	42.930	0.001	0.001	0.000	0.000	0.000	0.000
207	A	245	ASN	0	-0.067	-0.050	45.524	0.001	0.001	0.000	0.000	0.000	0.000
208	A	246	ASP	-1	-0.810	-0.898	49.332	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	247	GLY	0	0.063	0.030	45.988	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	248	TRP	0	0.017	0.003	46.354	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	249	GLY	0	0.060	0.047	45.046	0.000	0.000	0.000	0.000	0.000	0.000
212	A	250	ASN	0	-0.019	-0.005	44.019	0.003	0.003	0.000	0.000	0.000	0.000
213	A	251	PRO	0	0.011	0.016	46.781	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	252	VAL	0	0.002	0.000	46.317	0.001	0.001	0.000	0.000	0.000	0.000
215	A	253	LYS	1	0.868	0.953	49.583	0.023	0.023	0.000	0.000	0.000	0.000
216	A	254	PRO	0	0.059	0.042	50.884	0.000	0.000	0.000	0.000	0.000	0.000
217	A	255	VAL	0	-0.075	-0.043	49.015	0.001	0.001	0.000	0.000	0.000	0.000
218	A	256	GLY	0	0.024	0.013	50.255	0.001	0.001	0.000	0.000	0.000	0.000
219	A	257	LEU	0	-0.069	-0.025	44.219	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	258	ILE	0	0.012	0.010	43.323	0.000	0.000	0.000	0.000	0.000	0.000
221	A	259	ALA	0	-0.020	-0.005	43.166	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	260	SER	0	-0.005	-0.016	37.688	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	261	ALA	0	0.009	0.012	40.513	0.003	0.003	0.000	0.000	0.000	0.000
224	A	262	PHE	0	-0.001	0.000	35.382	0.001	0.001	0.000	0.000	0.000	0.000
225	A	263	ARG	1	0.844	0.895	32.753	0.062	0.062	0.000	0.000	0.000	0.000
226	A	264	PRO	0	0.007	0.008	29.461	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	265	SER	0	-0.039	-0.048	28.341	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	266	ASP	-1	-0.753	-0.828	29.401	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	267	ASP	-1	-0.746	-0.842	31.113	-0.093	-0.093	0.000	0.000	0.000	0.000
230	A	268	ALA	0	-0.002	-0.019	33.735	0.002	0.002	0.000	0.000	0.000	0.000
231	A	269	THR	0	-0.073	-0.041	37.036	0.002	0.002	0.000	0.000	0.000	0.000
232	A	270	THR	0	-0.075	-0.026	38.819	0.001	0.001	0.000	0.000	0.000	0.000
233	A	271	PHE	0	-0.035	-0.035	40.781	0.003	0.003	0.000	0.000	0.000	0.000
234	A	272	GLN	0	0.021	0.006	41.541	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	273	PHE	0	-0.018	0.011	41.911	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	274	LEU	0	0.019	0.005	35.036	0.003	0.003	0.000	0.000	0.000	0.000
237	A	275	VAL	0	0.004	0.020	38.261	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	276	PRO	0	0.000	0.009	33.637	0.000	0.000	0.000	0.000	0.000	0.000
239	A	277	SER	0	0.061	0.014	35.057	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	278	ASN	0	-0.012	-0.014	36.446	0.000	0.000	0.000	0.000	0.000	0.000
241	A	279	PHE	0	-0.006	-0.013	37.314	0.001	0.001	0.000	0.000	0.000	0.000
242	A	280	PHE	0	0.042	0.024	32.296	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	ALA	0	0.016	0.005	36.546	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	282	VAL	0	-0.036	-0.010	39.692	0.000	0.000	0.000	0.000	0.000	0.000
245	A	283	THR	0	-0.035	-0.066	36.874	0.002	0.002	0.000	0.000	0.000	0.000
246	A	284	SER	0	-0.025	-0.020	36.920	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	285	LEU	0	-0.006	0.009	38.971	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	286	ARG	1	0.791	0.863	42.584	0.037	0.037	0.000	0.000	0.000	0.000
249	A	287	LYS	1	0.902	0.966	34.662	0.067	0.067	0.000	0.000	0.000	0.000
250	A	288	ALA	0	0.055	0.021	40.858	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	289	ALA	0	0.004	-0.002	42.674	0.000	0.000	0.000	0.000	0.000	0.000
252	A	290	GLU	-1	-0.801	-0.869	42.017	-0.055	-0.055	0.000	0.000	0.000	0.000
253	A	291	ILE	0	0.036	0.057	39.576	0.001	0.001	0.000	0.000	0.000	0.000
254	A	292	LEU	0	0.017	0.007	44.059	0.001	0.001	0.000	0.000	0.000	0.000
255	A	293	ASN	0	-0.043	-0.021	47.375	0.003	0.003	0.000	0.000	0.000	0.000
256	A	294	THR	0	-0.026	-0.043	45.094	0.000	0.000	0.000	0.000	0.000	0.000
257	A	295	VAL	0	0.036	0.041	42.957	0.001	0.001	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.009	-0.006	45.950	0.001	0.001	0.000	0.000	0.000	0.000
259	A	297	ARG	1	0.836	0.919	48.767	0.053	0.053	0.000	0.000	0.000	0.000
260	A	298	LYS	1	0.891	0.943	50.654	0.054	0.054	0.000	0.000	0.000	0.000
261	A	299	PRO	0	0.076	0.031	52.152	0.000	0.000	0.000	0.000	0.000	0.000
262	A	300	ALA	0	-0.028	-0.011	53.520	0.001	0.001	0.000	0.000	0.000	0.000
263	A	301	LEU	0	0.093	0.042	48.542	0.001	0.001	0.000	0.000	0.000	0.000
264	A	302	ALA	0	0.052	0.035	48.751	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	LYS	1	0.949	0.981	49.565	0.034	0.034	0.000	0.000	0.000	0.000
266	A	304	GLU	-1	-0.895	-0.937	50.940	-0.043	-0.043	0.000	0.000	0.000	0.000
267	A	305	CYS	0	-0.050	-0.011	45.914	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	306	THR	0	-0.034	-0.029	47.114	0.000	0.000	0.000	0.000	0.000	0.000
269	A	307	ALA	0	-0.003	-0.003	48.648	0.001	0.001	0.000	0.000	0.000	0.000
270	A	308	LEU	0	0.012	0.018	46.488	0.001	0.001	0.000	0.000	0.000	0.000
271	A	309	ALA	0	0.016	0.009	44.698	0.000	0.000	0.000	0.000	0.000	0.000
272	A	310	ASP	-1	-0.829	-0.919	46.058	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	311	GLU	-1	-0.861	-0.890	48.756	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	312	VAL	0	0.021	0.011	43.420	0.002	0.002	0.000	0.000	0.000	0.000
275	A	313	GLU	-1	-0.791	-0.875	43.947	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	314	LYN	0	-0.031	-0.005	45.844	0.003	0.003	0.000	0.000	0.000	0.000
277	A	315	ALA	0	-0.002	0.009	47.745	0.002	0.002	0.000	0.000	0.000	0.000
278	A	316	LEU	0	0.019	0.000	41.589	0.002	0.002	0.000	0.000	0.000	0.000
279	A	317	LYS	1	0.830	0.874	45.070	0.025	0.025	0.000	0.000	0.000	0.000
280	A	318	LYS	1	0.857	0.940	46.503	0.023	0.023	0.000	0.000	0.000	0.000
281	A	319	TYR	0	0.015	0.014	47.116	0.001	0.001	0.000	0.000	0.000	0.000
282	A	320	ALA	0	0.033	0.030	41.728	0.000	0.000	0.000	0.000	0.000	0.000
283	A	321	VAL	0	-0.023	0.006	41.868	0.001	0.001	0.000	0.000	0.000	0.000
284	A	322	CYS	0	0.006	0.023	41.949	0.001	0.001	0.000	0.000	0.000	0.000
285	A	323	ASN	0	-0.033	-0.024	43.050	0.001	0.001	0.000	0.000	0.000	0.000
286	A	324	HIS	0	0.117	0.066	38.351	0.002	0.002	0.000	0.000	0.000	0.000
287	A	325	PRO	0	-0.004	-0.010	42.634	0.002	0.002	0.000	0.000	0.000	0.000
288	A	326	LYS	1	0.797	0.898	35.730	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	327	TYR	0	-0.035	-0.046	34.848	0.004	0.004	0.000	0.000	0.000	0.000
290	A	328	GLY	0	0.012	0.020	39.665	0.000	0.000	0.000	0.000	0.000	0.000
291	A	329	LYS	1	0.843	0.905	42.150	0.000	0.000	0.000	0.000	0.000	0.000
292	A	330	ILE	0	0.030	0.016	37.789	0.002	0.002	0.000	0.000	0.000	0.000
293	A	331	TYR	0	-0.013	-0.045	36.847	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	332	ALA	0	-0.021	0.002	38.008	0.002	0.002	0.000	0.000	0.000	0.000
295	A	333	PHE	0	0.046	0.008	32.020	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	334	GLU	-1	-0.671	-0.830	36.967	-0.055	-0.055	0.000	0.000	0.000	0.000
297	A	335	VAL	0	-0.019	-0.006	39.978	0.004	0.004	0.000	0.000	0.000	0.000
298	A	336	ASP	-1	-0.680	-0.836	43.814	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	337	GLY	0	0.010	0.007	47.024	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	338	PHE	0	-0.073	-0.057	49.664	0.002	0.002	0.000	0.000	0.000	0.000
301	A	339	GLY	0	-0.035	-0.024	49.643	0.002	0.002	0.000	0.000	0.000	0.000
302	A	340	ASN	0	-0.080	-0.029	45.853	0.003	0.003	0.000	0.000	0.000	0.000
303	A	341	GLN	0	-0.031	-0.046	42.960	0.000	0.000	0.000	0.000	0.000	0.000
304	A	342	LEU	0	0.003	0.009	37.457	0.003	0.003	0.000	0.000	0.000	0.000
305	A	343	LEU	0	-0.015	-0.018	37.953	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	344	MET	0	-0.007	0.004	32.308	0.003	0.003	0.000	0.000	0.000	0.000
307	A	345	ASP	-1	-0.766	-0.900	29.797	-0.038	-0.038	0.000	0.000	0.000	0.000
308	A	346	ASP	-1	-0.780	-0.890	28.139	-0.086	-0.086	0.000	0.000	0.000	0.000
309	A	347	ALA	0	-0.013	-0.018	23.427	0.003	0.003	0.000	0.000	0.000	0.000
310	A	348	ASN	0	-0.080	-0.058	25.210	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	349	VAL	0	0.034	0.023	25.247	0.011	0.011	0.000	0.000	0.000	0.000
312	A	350	PRO	0	-0.034	-0.003	27.956	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	351	SER	0	0.051	0.015	27.698	0.001	0.001	0.000	0.000	0.000	0.000
314	A	352	LEU	0	-0.049	-0.034	30.815	0.003	0.003	0.000	0.000	0.000	0.000
315	A	353	ILE	0	-0.006	-0.009	25.343	0.006	0.006	0.000	0.000	0.000	0.000
316	A	354	ALA	0	0.025	0.017	27.216	0.006	0.006	0.000	0.000	0.000	0.000
317	A	355	LEU	0	0.006	0.016	28.503	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	356	PRO	0	-0.019	-0.022	30.373	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	357	TYR	0	-0.067	-0.039	24.455	0.000	0.000	0.000	0.000	0.000	0.000
320	A	358	LEU	0	-0.031	-0.004	28.858	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	359	GLY	0	-0.042	-0.025	31.322	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	360	ASP	-1	-0.807	-0.884	34.010	-0.056	-0.056	0.000	0.000	0.000	0.000
323	A	361	VAL	0	-0.009	0.001	34.814	0.004	0.004	0.000	0.000	0.000	0.000
324	A	362	LYS	1	0.931	0.960	35.082	0.018	0.018	0.000	0.000	0.000	0.000
325	A	363	VAL	0	0.090	0.041	30.449	0.001	0.001	0.000	0.000	0.000	0.000
326	A	364	THR	0	-0.023	-0.015	33.554	0.004	0.004	0.000	0.000	0.000	0.000
327	A	365	ASP	-1	-0.781	-0.864	36.580	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	366	PRO	0	0.008	-0.001	37.395	0.002	0.002	0.000	0.000	0.000	0.000
329	A	367	ILE	0	0.003	0.018	38.702	0.002	0.002	0.000	0.000	0.000	0.000
330	A	368	TYR	0	0.015	0.012	29.480	0.004	0.004	0.000	0.000	0.000	0.000
331	A	369	GLN	0	-0.020	-0.015	32.283	0.006	0.006	0.000	0.000	0.000	0.000
332	A	370	ASN	0	-0.076	-0.024	34.258	0.008	0.008	0.000	0.000	0.000	0.000
333	A	371	THR	0	0.009	-0.020	33.681	0.001	0.001	0.000	0.000	0.000	0.000
334	A	372	ARG	1	0.787	0.872	25.489	-0.030	-0.030	0.000	0.000	0.000	0.000
335	A	373	LYS	1	0.830	0.915	29.989	-0.021	-0.021	0.000	0.000	0.000	0.000
336	A	374	PHE	0	-0.012	-0.001	31.713	0.002	0.002	0.000	0.000	0.000	0.000
337	A	375	VAL	0	-0.022	-0.010	29.046	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	376	TRP	0	-0.043	-0.029	21.382	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	377	SER	0	0.018	-0.013	28.296	0.009	0.009	0.000	0.000	0.000	0.000
340	A	378	GLU	-1	-0.883	-0.963	28.546	0.021	0.021	0.000	0.000	0.000	0.000
341	A	379	ASP	-1	-0.827	-0.848	31.604	0.015	0.015	0.000	0.000	0.000	0.000
342	A	380	ASN	0	-0.012	-0.008	29.650	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	381	PRO	0	0.001	-0.004	31.366	0.001	0.001	0.000	0.000	0.000	0.000
344	A	382	TYR	0	0.018	0.004	28.760	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	383	PHE	0	-0.020	0.005	24.938	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	384	PHE	0	0.006	0.000	23.882	0.002	0.002	0.000	0.000	0.000	0.000
347	A	385	LYS	1	0.927	0.945	23.105	-0.085	-0.085	0.000	0.000	0.000	0.000
348	A	386	GLY	0	-0.009	-0.016	22.018	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	387	SER	0	-0.045	-0.022	19.222	0.008	0.008	0.000	0.000	0.000	0.000
350	A	388	ALA	0	-0.043	-0.016	15.295	0.029	0.029	0.000	0.000	0.000	0.000
351	A	389	GLY	0	0.019	-0.011	15.933	0.005	0.005	0.000	0.000	0.000	0.000
352	A	390	GLU	-1	-0.865	-0.920	18.387	0.077	0.077	0.000	0.000	0.000	0.000
353	A	391	GLY	0	0.051	0.001	20.526	0.005	0.005	0.000	0.000	0.000	0.000
354	A	392	ILE	0	-0.039	-0.006	22.665	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	393	GLY	0	0.038	0.015	23.288	-0.012	-0.012	0.000	0.000	0.000	0.000
356	A	394	GLY	0	0.055	0.020	24.991	0.000	0.000	0.000	0.000	0.000	0.000
357	A	395	PRO	0	-0.075	-0.041	28.165	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	396	HIS	0	-0.037	0.005	26.294	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	397	ILE	0	-0.008	0.004	23.702	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	398	GLY	0	0.018	0.012	26.999	0.004	0.004	0.000	0.000	0.000	0.000
361	A	399	TYR	0	-0.020	-0.022	27.231	0.000	0.000	0.000	0.000	0.000	0.000
362	A	400	ASP	-1	-0.843	-0.921	24.281	-0.019	-0.019	0.000	0.000	0.000	0.000
363	A	401	MET	0	-0.031	0.019	20.120	0.008	0.008	0.000	0.000	0.000	0.000
364	A	402	ILE	0	0.015	0.018	18.580	0.000	0.000	0.000	0.000	0.000	0.000
365	A	403	TRP	0	0.066	0.028	19.780	-0.031	-0.031	0.000	0.000	0.000	0.000
366	A	404	PRO	0	-0.012	-0.005	15.885	0.031	0.031	0.000	0.000	0.000	0.000
367	A	405	MET	0	-0.002	0.046	17.995	0.021	0.021	0.000	0.000	0.000	0.000
368	A	406	SER	0	0.010	0.009	20.555	0.024	0.024	0.000	0.000	0.000	0.000
369	A	407	ILE	0	0.025	0.017	16.397	0.015	0.015	0.000	0.000	0.000	0.000
370	A	408	MET	0	-0.028	0.002	17.018	0.023	0.023	0.000	0.000	0.000	0.000
371	A	409	MET	0	0.022	0.024	19.487	0.015	0.015	0.000	0.000	0.000	0.000
372	A	410	LYS	1	0.855	0.947	21.943	-0.058	-0.058	0.000	0.000	0.000	0.000
373	A	411	ALA	0	0.010	-0.005	19.436	0.010	0.010	0.000	0.000	0.000	0.000
374	A	412	PHE	0	0.012	-0.008	20.579	0.009	0.009	0.000	0.000	0.000	0.000
375	A	413	THR	0	-0.050	-0.035	23.647	0.003	0.003	0.000	0.000	0.000	0.000
376	A	414	SER	0	-0.044	-0.041	23.829	0.007	0.007	0.000	0.000	0.000	0.000
377	A	415	GLN	0	-0.029	-0.024	25.829	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	416	ASN	0	-0.002	-0.007	25.256	0.015	0.015	0.000	0.000	0.000	0.000
379	A	417	ASP	-1	-0.756	-0.865	22.196	0.103	0.103	0.000	0.000	0.000	0.000
380	A	418	ALA	0	0.032	0.020	20.944	0.027	0.027	0.000	0.000	0.000	0.000
381	A	419	GLU	-1	-0.742	-0.801	20.637	0.082	0.082	0.000	0.000	0.000	0.000
382	A	420	ILE	0	0.035	0.030	18.610	0.011	0.011	0.000	0.000	0.000	0.000
383	A	421	LYS	1	0.882	0.938	15.080	-0.409	-0.409	0.000	0.000	0.000	0.000
384	A	422	THR	0	-0.068	-0.040	15.735	0.047	0.047	0.000	0.000	0.000	0.000
385	A	423	CYS	0	-0.040	-0.022	16.185	0.009	0.009	0.000	0.000	0.000	0.000
386	A	424	ILE	0	0.024	0.008	12.467	-0.011	-0.011	0.000	0.000	0.000	0.000
387	A	425	LYS	1	0.834	0.898	10.403	-0.757	-0.757	0.000	0.000	0.000	0.000
388	A	426	MET	0	-0.002	0.037	11.318	0.047	0.047	0.000	0.000	0.000	0.000
389	A	427	LEU	0	-0.005	0.010	12.543	-0.059	-0.059	0.000	0.000	0.000	0.000
390	A	428	MET	0	-0.024	-0.003	7.004	-0.180	-0.180	0.000	0.000	0.000	0.000
391	A	429	ASP	-1	-0.857	-0.902	7.340	0.831	0.831	0.000	0.000	0.000	0.000
392	A	430	THR	0	-0.046	-0.044	9.575	-0.144	-0.144	0.000	0.000	0.000	0.000
393	A	431	ASP	-1	-0.705	-0.825	5.933	-1.838	-1.838	0.000	0.000	0.000	0.000
394	A	432	ALA	0	-0.047	-0.009	9.211	-0.241	-0.241	0.000	0.000	0.000	0.000
395	A	433	GLY	0	-0.018	-0.011	5.027	0.065	0.065	0.000	0.000	0.000	0.000
396	A	434	THR	0	-0.054	-0.041	5.536	-0.759	-0.759	0.000	0.000	0.000	0.000
397	A	435	GLY	0	0.018	-0.009	5.489	-0.185	-0.185	0.000	0.000	0.000	0.000
398	A	436	PHE	0	-0.016	-0.021	6.004	0.237	0.237	0.000	0.000	0.000	0.000
399	A	437	MET	0	-0.039	-0.011	9.852	0.115	0.115	0.000	0.000	0.000	0.000
400	A	438	HIS	1	0.839	0.920	11.302	0.579	0.579	0.000	0.000	0.000	0.000
401	A	439	GLU	-1	-0.810	-0.872	15.556	-0.171	-0.171	0.000	0.000	0.000	0.000
402	A	440	SER	0	-0.025	-0.030	19.031	0.040	0.040	0.000	0.000	0.000	0.000
403	A	441	PHE	0	0.021	-0.012	15.941	-0.046	-0.046	0.000	0.000	0.000	0.000
404	A	442	ASN	0	0.057	0.025	17.949	0.047	0.047	0.000	0.000	0.000	0.000
405	A	443	LYS	1	0.808	0.906	18.190	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	444	ASN	0	-0.004	-0.009	19.537	0.040	0.040	0.000	0.000	0.000	0.000
407	A	445	ASP	-1	-0.844	-0.907	15.554	-0.087	-0.087	0.000	0.000	0.000	0.000
408	A	446	PRO	0	0.036	0.012	12.197	-0.026	-0.026	0.000	0.000	0.000	0.000
409	A	447	LYS	1	0.842	0.898	12.352	0.047	0.047	0.000	0.000	0.000	0.000
410	A	448	ASN	0	-0.030	0.006	14.361	-0.036	-0.036	0.000	0.000	0.000	0.000
411	A	449	PHE	0	-0.015	-0.022	13.312	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	450	THR	0	-0.010	-0.027	17.391	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	451	ARG	1	0.846	0.897	17.841	0.246	0.246	0.000	0.000	0.000	0.000
414	A	452	ALA	0	0.013	0.006	14.354	-0.020	-0.020	0.000	0.000	0.000	0.000
415	A	453	TRP	0	-0.050	-0.019	14.092	-0.090	-0.090	0.000	0.000	0.000	0.000
416	A	454	PHE	0	0.053	0.025	16.462	0.047	0.047	0.000	0.000	0.000	0.000
417	A	455	ALA	0	0.044	0.021	17.388	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	456	TRP	0	0.014	0.003	18.381	0.000	0.000	0.000	0.000	0.000	0.000
419	A	457	GLN	0	0.024	-0.015	16.912	0.025	0.025	0.000	0.000	0.000	0.000
420	A	458	ASN	0	-0.009	-0.007	13.290	-0.008	-0.008	0.000	0.000	0.000	0.000
421	A	459	THR	0	0.022	0.007	15.164	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	460	LEU	0	-0.005	0.003	17.933	0.026	0.026	0.000	0.000	0.000	0.000
423	A	461	PHE	0	0.058	0.000	10.645	0.040	0.040	0.000	0.000	0.000	0.000
424	A	462	GLY	0	0.002	-0.002	14.987	0.043	0.043	0.000	0.000	0.000	0.000
425	A	463	GLU	-1	-0.808	-0.897	15.780	-0.102	-0.102	0.000	0.000	0.000	0.000
426	A	464	LEU	0	-0.046	-0.007	16.889	0.030	0.030	0.000	0.000	0.000	0.000
427	A	465	ILE	0	0.007	-0.006	13.280	0.041	0.041	0.000	0.000	0.000	0.000
428	A	466	LEU	0	0.019	0.016	16.699	0.018	0.018	0.000	0.000	0.000	0.000
429	A	467	LYS	1	0.845	0.939	18.447	0.016	0.016	0.000	0.000	0.000	0.000
430	A	468	LEU	0	-0.022	-0.015	17.417	0.015	0.015	0.000	0.000	0.000	0.000
431	A	469	VAL	0	-0.006	-0.006	16.075	0.018	0.018	0.000	0.000	0.000	0.000
432	A	470	ASN	0	-0.011	-0.009	19.351	0.001	0.001	0.000	0.000	0.000	0.000
433	A	471	GLU	-1	-0.948	-0.979	22.651	0.009	0.009	0.000	0.000	0.000	0.000
434	A	472	GLY	0	0.004	0.005	22.772	0.010	0.010	0.000	0.000	0.000	0.000
435	A	473	LYS	1	0.829	0.906	20.416	-0.053	-0.053	0.000	0.000	0.000	0.000
436	A	474	VAL	0	0.038	0.007	17.222	0.037	0.037	0.000	0.000	0.000	0.000
437	A	475	ASP	-1	-0.857	-0.928	16.217	0.179	0.179	0.000	0.000	0.000	0.000
438	A	476	LEU	0	-0.083	-0.028	16.897	0.050	0.050	0.000	0.000	0.000	0.000
439	A	477	LEU	0	0.012	0.014	13.509	0.069	0.069	0.000	0.000	0.000	0.000
440	A	478	ASN	0	0.026	0.007	12.342	0.184	0.184	0.000	0.000	0.000	0.000
441	A	479	SER	0	-0.063	-0.021	12.826	0.054	0.054	0.000	0.000	0.000	0.000
442	A	480	ILE	0	-0.058	-0.026	9.738	-0.011	-0.011	0.000	0.000	0.000	0.000
443	A	481	GLN	0	0.039	0.025	8.586	0.205	0.205	0.000	0.000	0.000	0.000

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