FMO DATABASE

FMODB ID: 2JV7R

Calculation Name: 1VL4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VL4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZI6

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	432
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7501656.742984
FMO2-HF: Nuclear repulsion	7332441.953136
FMO2-HF: Total energy	-169214.789849
FMO2-MP2: Total energy	-169705.713368

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:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-21.894	-13.413	8.713	-8.254	-8.94	-0.054

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.012

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	GLU	-1	-0.784	-0.915	3.874	-2.353	-0.554	-0.002	-0.812	-0.984	0.004
4	A	5	GLU	-1	-0.866	-0.924	2.131	-20.447	-16.049	8.631	-6.581	-6.449	-0.061
5	A	6	PHE	0	-0.051	-0.033	3.358	-0.261	0.735	0.015	-0.464	-0.547	0.002
6	A	7	LYS	1	0.841	0.905	5.216	-1.004	-0.925	-0.001	-0.006	-0.072	0.000
7	A	8	ASP	-1	-0.867	-0.919	6.992	-0.100	-0.100	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.770	0.867	7.457	1.161	1.161	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.014	0.000	9.221	0.132	0.132	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.037	0.010	11.166	0.040	0.040	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.059	-0.021	12.301	0.031	0.031	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.071	-0.032	12.355	0.023	0.023	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.032	0.016	15.277	0.029	0.029	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.968	0.980	15.897	0.072	0.072	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.807	0.929	17.248	0.392	0.392	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.021	-0.019	18.404	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.029	0.008	21.535	0.014	0.014	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.072	-0.030	19.291	0.012	0.012	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.824	-0.864	19.739	0.045	0.045	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.051	-0.045	14.300	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	22	GLN	0	0.028	0.019	16.067	0.027	0.027	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.037	-0.008	9.884	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.010	0.010	13.354	0.090	0.090	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.019	-0.010	7.130	-0.097	-0.097	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.013	-0.009	12.190	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.916	-0.958	9.437	2.011	2.011	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.016	-0.002	13.088	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.852	0.904	15.604	-0.420	-0.420	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.861	-0.932	17.732	0.320	0.320	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.017	0.007	21.324	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.035	-0.023	24.227	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.011	-0.017	27.527	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.814	0.883	30.749	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.022	-0.005	34.121	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.036	0.014	37.480	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.008	-0.025	40.061	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.012	0.001	41.837	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.886	-0.933	40.007	0.071	0.071	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.089	-0.055	32.487	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.795	-0.865	35.841	0.088	0.088	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.007	0.005	30.355	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.021	-0.008	25.866	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.054	-0.028	22.920	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.819	-0.881	21.556	0.306	0.306	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.007	0.011	18.773	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.030	0.012	14.948	0.041	0.041	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.845	0.928	14.281	-0.389	-0.389	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.063	0.028	6.940	0.035	0.035	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.064	-0.038	11.852	-0.194	-0.194	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.043	0.020	8.265	0.131	0.131	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.846	-0.908	11.603	0.079	0.079	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.007	0.004	10.624	0.058	0.058	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.882	0.938	14.195	-0.204	-0.204	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.039	0.011	17.032	0.015	0.015	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.026	0.000	19.292	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.889	0.920	22.754	0.043	0.043	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.859	-0.925	25.401	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.041	0.019	27.857	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.890	0.976	27.381	0.025	0.025	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.022	-0.032	22.499	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.061	0.054	21.714	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.048	-0.044	18.333	0.022	0.022	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.034	0.028	12.848	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.838	0.904	14.692	-0.184	-0.184	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.029	0.024	9.924	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.005	-0.009	11.310	0.173	0.173	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.008	-0.003	7.480	0.056	0.056	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.002	0.023	3.373	-0.988	-0.032	0.070	-0.341	-0.685	0.001
69	A	70	GLU	-1	-0.802	-0.909	4.085	-3.603	-3.350	0.000	-0.050	-0.203	0.000
70	A	71	ASN	0	-0.077	-0.050	6.534	0.654	0.654	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.089	0.048	6.563	0.258	0.258	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.800	-0.908	9.088	-0.450	-0.450	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.896	0.942	12.267	0.811	0.811	0.000	0.000	0.000	0.000
74	A	75	CYS	0	-0.014	-0.001	10.212	0.116	0.116	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.016	0.010	12.849	0.090	0.090	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.901	-0.972	14.525	-0.248	-0.248	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.929	-0.945	16.245	-0.135	-0.135	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.024	-0.011	16.482	0.041	0.041	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.000	0.000	18.301	0.036	0.036	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.001	0.007	20.479	0.029	0.029	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.050	-0.052	20.526	0.031	0.031	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.020	0.002	22.737	0.018	0.018	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.104	-0.047	24.969	0.015	0.015	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.044	0.008	25.835	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.819	0.883	28.448	0.018	0.018	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.820	-0.885	29.464	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.016	-0.013	32.066	0.011	0.011	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.835	-0.930	33.571	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.879	-0.948	31.706	0.034	0.034	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.768	0.867	30.855	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.847	-0.910	26.652	0.090	0.090	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.043	-0.045	26.262	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.009	-0.001	19.706	0.015	0.015	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.049	0.020	23.125	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.914	-0.953	22.207	0.160	0.160	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.014	0.001	21.579	0.025	0.025	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.032	-0.023	22.281	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.909	0.965	24.684	-0.202	-0.202	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.918	-0.955	25.093	0.254	0.254	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.070	-0.050	23.085	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.853	0.907	26.230	-0.221	-0.221	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.869	-0.933	24.710	0.437	0.437	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.080	-0.026	25.578	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.915	-0.945	25.247	0.352	0.352	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.036	-0.041	22.534	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.104	-0.074	19.650	0.021	0.021	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.003	0.000	22.958	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.062	0.037	22.428	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.766	0.856	23.269	-0.266	-0.266	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.058	0.022	25.176	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.859	-0.915	18.800	0.589	0.589	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.853	0.917	23.136	-0.384	-0.384	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.033	0.024	25.404	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.028	-0.052	26.642	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.050	-0.005	27.152	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.886	0.924	28.880	-0.135	-0.135	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.807	-0.866	31.178	0.191	0.191	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.849	0.927	24.841	-0.300	-0.300	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.038	-0.020	31.578	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.824	-0.894	33.841	0.115	0.115	0.000	0.000	0.000	0.000
121	A	122	MET	0	0.008	0.013	33.584	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.034	0.026	34.752	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.909	0.928	36.704	-0.120	-0.120	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.834	0.918	39.430	-0.106	-0.106	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.033	0.023	39.297	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.008	-0.002	40.928	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.835	-0.899	42.656	0.087	0.087	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.053	-0.044	44.408	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.017	0.008	44.601	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.021	-0.024	46.523	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.934	0.986	48.566	-0.074	-0.074	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.800	-0.860	51.055	0.060	0.060	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.871	-0.936	53.578	0.051	0.051	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.805	0.862	55.768	-0.063	-0.063	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.014	0.004	49.065	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.076	-0.036	51.737	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.026	-0.014	47.598	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.013	0.009	42.930	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.011	0.012	43.199	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.057	-0.042	37.504	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.000	0.024	36.874	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.050	-0.026	32.254	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.010	-0.022	28.063	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.834	0.889	23.835	-0.275	-0.275	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.772	-0.829	24.635	0.303	0.303	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.038	-0.028	20.417	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.019	0.022	17.830	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.022	-0.026	17.244	0.021	0.021	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.855	0.926	10.711	-1.595	-1.595	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.878	0.932	14.507	-0.504	-0.504	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.029	0.011	10.006	0.035	0.035	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.053	-0.015	14.039	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.015	0.010	11.489	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.026	-0.049	14.877	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.031	-0.050	15.766	0.020	0.020	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.023	0.002	17.625	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.000	-0.004	18.585	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.029	0.007	18.320	0.040	0.040	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.852	-0.941	13.567	0.957	0.957	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.026	0.020	16.278	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.826	-0.922	13.301	1.211	1.211	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.014	0.010	16.164	-0.097	-0.097	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.049	0.031	14.911	0.220	0.220	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.065	-0.015	18.555	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.770	-0.888	20.986	0.456	0.456	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.022	-0.003	23.275	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.002	-0.003	26.065	0.014	0.014	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.008	-0.006	28.755	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.006	0.000	31.915	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.003	0.002	34.798	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.038	0.016	37.345	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	MET	0	0.000	-0.005	40.526	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.012	-0.001	43.162	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.001	-0.018	46.641	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.036	0.029	49.667	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.849	0.907	53.226	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.756	-0.865	56.400	0.050	0.050	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.069	-0.037	58.569	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.032	-0.005	56.434	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.010	-0.021	52.747	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.785	0.885	52.945	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.003	-0.010	47.235	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.059	0.038	47.601	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.075	-0.044	42.097	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	TRP	0	0.078	0.038	41.630	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.033	0.008	36.548	0.005	0.005	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.841	-0.910	36.923	0.140	0.140	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.004	0.001	31.270	0.006	0.006	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.004	-0.012	31.668	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.903	0.954	26.073	-0.320	-0.320	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.010	-0.033	27.975	0.030	0.030	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.019	0.004	28.881	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.792	-0.863	31.886	0.223	0.223	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.881	-0.938	33.851	0.188	0.188	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.074	-0.016	32.194	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.041	0.017	36.323	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.023	-0.030	37.398	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.887	-0.951	39.925	0.101	0.101	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.761	-0.867	43.265	0.099	0.099	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.073	-0.021	37.866	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.009	-0.012	42.220	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.779	0.867	43.986	-0.099	-0.099	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.898	0.933	42.783	-0.121	-0.121	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.024	0.009	43.831	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.020	-0.014	45.940	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.861	-0.937	49.200	0.084	0.084	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.824	-0.864	46.941	0.085	0.085	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.013	-0.003	49.470	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.037	-0.041	51.192	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.001	0.005	53.614	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.020	0.006	51.807	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.049	-0.005	55.795	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.036	-0.012	58.277	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.077	-0.064	57.529	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.909	0.961	59.980	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.006	0.030	60.078	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.007	-0.009	60.226	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	PRO	0	-0.021	-0.011	63.145	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.005	0.011	62.220	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.012	-0.008	62.130	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.798	0.891	61.083	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	223	TYR	0	-0.002	-0.029	60.136	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.056	0.043	59.413	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.036	-0.017	53.538	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.028	0.020	52.851	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.054	-0.025	48.435	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.773	0.831	46.723	-0.090	-0.090	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.024	-0.009	44.229	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.023	-0.021	42.806	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.028	0.038	43.266	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.008	-0.014	44.549	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.068	-0.024	38.903	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.864	-0.924	39.923	0.125	0.125	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.007	-0.005	41.000	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	MET	0	-0.037	-0.032	40.296	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.849	-0.926	35.467	0.156	0.156	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.068	-0.002	38.710	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	PHE	0	0.032	-0.008	41.071	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.002	0.003	34.493	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.020	-0.013	37.105	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	MET	0	-0.011	0.014	38.173	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.050	0.043	37.674	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	244	SER	0	0.026	0.032	35.068	0.003	0.003	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.069	0.021	36.445	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.841	-0.897	32.527	0.094	0.094	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.044	-0.045	36.522	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.026	0.027	38.934	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	249	GLN	0	-0.079	-0.055	37.370	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.787	0.888	35.125	-0.089	-0.089	0.000	0.000	0.000	0.000
250	A	251	ASN	0	-0.051	-0.015	41.097	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.001	-0.004	39.269	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	SER	0	0.015	-0.009	42.001	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	PRO	0	0.030	0.034	43.913	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.005	-0.013	43.493	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.828	0.901	44.062	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.027	-0.026	46.748	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.915	0.982	48.247	-0.065	-0.065	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.025	0.001	43.556	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	GLY	0	-0.019	-0.021	47.691	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.923	-0.962	50.078	0.058	0.058	0.000	0.000	0.000	0.000
261	A	262	GLN	0	-0.045	-0.042	51.043	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.011	0.011	48.072	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.006	-0.007	50.576	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.044	-0.029	51.453	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.005	-0.014	52.353	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.009	0.012	52.819	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	VAL	0	0.002	0.015	47.710	0.004	0.004	0.000	0.000	0.000	0.000
268	A	269	SER	0	0.014	0.004	46.001	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.001	0.001	40.968	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.886	0.948	39.372	-0.149	-0.149	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.744	-0.842	33.905	0.194	0.194	0.000	0.000	0.000	0.000
272	A	273	LEU	0	0.028	-0.006	34.594	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.017	-0.007	29.636	0.005	0.005	0.000	0.000	0.000	0.000
274	A	275	TYR	0	0.016	-0.027	28.299	0.009	0.009	0.000	0.000	0.000	0.000
275	A	276	HIS	0	0.066	0.042	31.189	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	277	PRO	0	0.048	0.025	31.508	0.013	0.013	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.851	0.919	31.180	-0.173	-0.173	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.067	0.048	31.608	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.044	-0.009	27.112	0.020	0.020	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.009	0.004	26.094	0.025	0.025	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.052	-0.035	26.627	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	THR	0	0.002	-0.003	23.376	0.045	0.045	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.050	0.036	22.375	-0.038	-0.038	0.000	0.000	0.000	0.000
284	A	285	PHE	0	-0.004	-0.006	18.102	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.735	-0.854	23.642	0.281	0.281	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.868	-0.942	21.220	0.405	0.405	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.870	-0.942	21.172	0.182	0.182	0.000	0.000	0.000	0.000
288	A	289	GLY	0	-0.001	0.001	21.250	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.038	-0.002	21.875	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	PRO	0	0.010	0.001	25.564	0.013	0.013	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.049	-0.025	26.735	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	293	THR	0	-0.007	-0.021	28.953	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.860	-0.913	32.590	0.176	0.176	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.768	0.880	33.431	-0.189	-0.189	0.000	0.000	0.000	0.000
295	A	296	PHE	0	0.017	-0.007	38.795	0.004	0.004	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.001	0.007	39.247	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.007	-0.003	41.986	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.832	-0.914	45.480	0.105	0.105	0.000	0.000	0.000	0.000
299	A	300	ASN	0	0.003	-0.005	47.373	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.050	0.042	49.522	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.047	-0.028	49.422	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.008	0.008	43.799	0.006	0.006	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.774	0.886	43.717	-0.100	-0.100	0.000	0.000	0.000	0.000
304	A	305	THR	0	0.010	-0.009	39.189	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.016	0.001	39.273	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	LEU	0	-0.013	0.003	34.460	0.005	0.005	0.000	0.000	0.000	0.000
307	A	308	HIS	0	0.047	0.027	33.772	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	309	ASN	0	0.061	0.039	29.011	0.007	0.007	0.000	0.000	0.000	0.000
309	A	310	LEU	0	0.033	0.012	25.546	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.844	0.946	29.943	-0.080	-0.080	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.009	-0.040	31.849	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.029	0.027	33.024	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.924	0.974	31.625	-0.111	-0.111	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.890	0.945	34.995	-0.071	-0.071	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.937	-0.986	37.595	0.078	0.078	0.000	0.000	0.000	0.000
316	A	317	GLY	0	-0.019	0.011	38.640	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.033	-0.005	36.764	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.922	-0.967	34.343	0.140	0.140	0.000	0.000	0.000	0.000
319	A	320	PRO	0	-0.014	-0.017	30.419	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	THR	0	0.001	-0.016	32.425	0.001	0.001	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.025	0.035	28.514	0.006	0.006	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.052	-0.031	29.143	0.005	0.005	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.080	0.035	27.630	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	325	PHE	0	-0.041	-0.018	24.495	0.027	0.027	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.022	-0.023	21.309	-0.029	-0.029	0.000	0.000	0.000	0.000
326	A	327	GLY	0	-0.038	-0.021	24.727	0.002	0.002	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.006	-0.006	27.818	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	329	ILE	0	-0.074	-0.021	29.541	0.015	0.015	0.000	0.000	0.000	0.000
329	A	330	ARG	1	0.885	0.959	25.798	-0.261	-0.261	0.000	0.000	0.000	0.000
330	A	331	PRO	0	0.038	0.026	31.406	0.010	0.010	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.093	-0.039	28.485	0.010	0.010	0.000	0.000	0.000	0.000
332	A	333	ASN	0	-0.051	-0.037	30.912	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	LEU	0	0.004	0.000	33.738	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	335	MET	0	-0.004	-0.008	36.996	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	LEU	0	0.005	0.012	39.762	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	337	MET	0	-0.045	-0.036	42.465	0.005	0.005	0.000	0.000	0.000	0.000
337	A	338	PRO	0	-0.011	0.002	44.343	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.007	0.016	47.347	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.941	-0.993	50.394	0.087	0.087	0.000	0.000	0.000	0.000
340	A	341	LYS	1	0.829	0.933	53.051	-0.072	-0.072	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.018	-0.042	52.453	0.003	0.003	0.000	0.000	0.000	0.000
342	A	343	PHE	0	0.027	-0.013	51.360	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	344	GLU	-1	-0.856	-0.940	53.495	0.066	0.066	0.000	0.000	0.000	0.000
344	A	345	GLU	-1	-0.822	-0.887	56.405	0.075	0.075	0.000	0.000	0.000	0.000
345	A	346	LEU	0	-0.026	-0.009	52.685	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.017	-0.002	56.650	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	348	LYS	1	0.783	0.878	58.822	-0.063	-0.063	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.916	-0.952	59.445	0.062	0.062	0.000	0.000	0.000	0.000
349	A	350	MET	0	-0.065	-0.015	58.399	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	ASP	-1	-0.869	-0.925	61.216	0.049	0.049	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.778	0.858	63.790	-0.047	-0.047	0.000	0.000	0.000	0.000
352	A	353	GLY	0	-0.004	0.002	61.062	0.000	0.000	0.000	0.000	0.000	0.000
353	A	354	VAL	0	-0.004	-0.001	56.136	0.000	0.000	0.000	0.000	0.000	0.000
354	A	355	VAL	0	0.002	0.019	53.359	0.002	0.002	0.000	0.000	0.000	0.000
355	A	356	ILE	0	-0.033	-0.005	49.877	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	357	THR	0	0.012	-0.013	49.105	0.002	0.002	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.852	-0.910	44.570	0.105	0.105	0.000	0.000	0.000	0.000
358	A	359	VAL	0	0.011	0.004	44.538	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.816	-0.897	44.361	0.082	0.082	0.000	0.000	0.000	0.000
360	A	361	GLY	0	-0.020	-0.013	43.682	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	362	MET	0	0.043	0.021	40.961	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	363	HIS	0	-0.047	-0.017	36.843	0.002	0.002	0.000	0.000	0.000	0.000
363	A	364	ALA	0	-0.030	-0.027	40.984	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.035	0.026	44.282	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.023	0.002	43.100	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	367	ASN	0	0.007	0.007	43.617	0.003	0.003	0.000	0.000	0.000	0.000
367	A	368	SER	0	0.016	-0.013	41.322	0.000	0.000	0.000	0.000	0.000	0.000
368	A	369	ILE	0	-0.043	-0.017	42.360	0.001	0.001	0.000	0.000	0.000	0.000
369	A	370	SER	0	-0.008	-0.013	44.915	0.000	0.000	0.000	0.000	0.000	0.000
370	A	371	GLY	0	0.030	0.008	46.864	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.914	-0.934	47.841	0.057	0.057	0.000	0.000	0.000	0.000
372	A	373	PHE	0	0.016	-0.001	47.542	0.003	0.003	0.000	0.000	0.000	0.000
373	A	374	SER	0	-0.004	-0.015	49.115	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.048	-0.006	45.938	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	PHE	0	0.015	0.015	48.697	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	377	ALA	0	-0.004	-0.006	49.081	0.004	0.004	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.869	0.933	47.493	-0.079	-0.079	0.000	0.000	0.000	0.000
378	A	379	GLY	0	0.075	0.008	51.672	0.003	0.003	0.000	0.000	0.000	0.000
379	A	380	TYR	0	-0.006	0.008	52.323	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	381	TRP	0	-0.003	0.008	57.427	0.001	0.001	0.000	0.000	0.000	0.000
381	A	382	VAL	0	-0.020	0.002	59.109	0.001	0.001	0.000	0.000	0.000	0.000
382	A	383	GLU	-1	-0.829	-0.921	62.021	0.044	0.044	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.041	-0.010	65.644	0.000	0.000	0.000	0.000	0.000	0.000
384	A	385	GLY	0	0.054	0.031	62.871	0.000	0.000	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.896	-0.928	61.694	0.058	0.058	0.000	0.000	0.000	0.000
386	A	387	ILE	0	-0.028	-0.013	56.048	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	388	ALA	0	-0.035	-0.009	60.590	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	389	HIS	0	-0.042	-0.052	61.121	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.071	0.043	57.668	0.001	0.001	0.000	0.000	0.000	0.000
390	A	391	VAL	0	-0.032	-0.025	57.007	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.814	-0.891	56.392	0.049	0.049	0.000	0.000	0.000	0.000
392	A	393	ASP	-1	-0.948	-0.972	55.635	0.048	0.048	0.000	0.000	0.000	0.000
393	A	394	ILE	0	-0.006	0.005	54.573	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	395	THR	0	-0.042	-0.025	52.833	0.002	0.002	0.000	0.000	0.000	0.000
395	A	396	ILE	0	-0.004	0.011	50.018	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	397	SER	0	-0.035	-0.022	52.357	0.000	0.000	0.000	0.000	0.000	0.000
397	A	398	GLY	0	0.018	0.008	52.690	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	399	ASN	0	-0.007	-0.009	50.528	0.004	0.004	0.000	0.000	0.000	0.000
399	A	400	PHE	0	0.059	-0.001	44.638	0.001	0.001	0.000	0.000	0.000	0.000
400	A	401	LEU	0	-0.010	-0.013	46.920	0.002	0.002	0.000	0.000	0.000	0.000
401	A	402	ASP	-1	-0.874	-0.941	50.122	0.059	0.059	0.000	0.000	0.000	0.000
402	A	403	LEU	0	-0.029	-0.020	48.849	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	404	LEU	0	0.018	0.008	46.393	0.001	0.001	0.000	0.000	0.000	0.000
404	A	405	ARG	1	0.843	0.934	50.691	-0.064	-0.064	0.000	0.000	0.000	0.000
405	A	406	LYS	1	0.852	0.929	54.141	-0.061	-0.061	0.000	0.000	0.000	0.000
406	A	407	ILE	0	-0.014	0.020	49.458	0.000	0.000	0.000	0.000	0.000	0.000
407	A	408	VAL	0	0.002	0.004	53.745	0.001	0.001	0.000	0.000	0.000	0.000
408	A	409	LEU	0	-0.017	-0.006	55.074	0.000	0.000	0.000	0.000	0.000	0.000
409	A	410	VAL	0	-0.030	-0.006	48.576	0.001	0.001	0.000	0.000	0.000	0.000
410	A	411	GLY	0	0.036	0.029	50.485	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	412	ASN	0	-0.012	-0.022	48.299	0.005	0.005	0.000	0.000	0.000	0.000
412	A	413	ASP	-1	-0.778	-0.853	47.109	0.105	0.105	0.000	0.000	0.000	0.000
413	A	414	VAL	0	-0.024	-0.009	41.137	0.001	0.001	0.000	0.000	0.000	0.000
414	A	415	LYS	1	0.848	0.943	39.874	-0.133	-0.133	0.000	0.000	0.000	0.000
415	A	416	VAL	0	0.015	0.000	34.628	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	417	SER	0	0.042	0.019	35.890	0.001	0.001	0.000	0.000	0.000	0.000
417	A	418	GLN	0	-0.018	-0.024	31.009	0.015	0.015	0.000	0.000	0.000	0.000
418	A	419	HIS	1	0.885	0.935	29.065	-0.188	-0.188	0.000	0.000	0.000	0.000
419	A	420	THR	0	-0.006	0.024	33.225	0.000	0.000	0.000	0.000	0.000	0.000
420	A	421	ILE	0	-0.018	-0.024	35.143	0.006	0.006	0.000	0.000	0.000	0.000
421	A	422	ALA	0	0.042	0.006	38.950	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	423	PRO	0	-0.023	0.023	42.715	0.003	0.003	0.000	0.000	0.000	0.000
423	A	424	SER	0	-0.003	-0.049	46.014	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	425	VAL	0	-0.031	-0.015	48.630	0.001	0.001	0.000	0.000	0.000	0.000
425	A	426	LEU	0	0.023	0.011	51.254	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	427	VAL	0	-0.025	-0.019	52.545	0.000	0.000	0.000	0.000	0.000	0.000
427	A	428	GLU	-1	-0.882	-0.959	55.355	0.055	0.055	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.033	-0.026	58.194	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	430	LEU	0	-0.022	-0.008	52.790	0.002	0.002	0.000	0.000	0.000	0.000
430	A	431	ASP	-1	-0.825	-0.890	57.069	0.047	0.047	0.000	0.000	0.000	0.000
431	A	432	VAL	0	0.044	0.020	56.562	0.002	0.002	0.000	0.000	0.000	0.000
432	A	433	ALA	0	0.028	0.010	57.590	-0.002	-0.002	0.000	0.000	0.000	0.000

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