FMO DATABASE

FMODB ID: K92K3

Calculation Name: 3OML-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3OML

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9VXJ0

Base Structure: X-ray

Registration Date: 2023-06-22

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	538
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9109590.344611
FMO2-HF: Nuclear repulsion	8906583.819326
FMO2-HF: Total energy	-203006.525285
FMO2-MP2: Total energy	-203600.782056

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:8:LEU)

Summations of interaction energy for fragment #1(A:8:LEU)

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.
-4.185	0.385	0.004	-1.753	-2.821	0.002

Interaction energy analysis for fragmet #1(A:8:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.020

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	10	TYR	0	-0.028	-0.023	3.807	-3.436	-0.712	-0.040	-1.309	-1.375	0.004
4	A	11	ASP	-1	-0.842	-0.915	7.128	1.246	1.246	0.000	0.000	0.000	0.000
5	A	12	GLY	0	-0.024	-0.016	9.237	-0.130	-0.130	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.853	0.941	9.143	0.218	0.218	0.000	0.000	0.000	0.000
7	A	14	VAL	0	0.013	0.004	12.548	0.045	0.045	0.000	0.000	0.000	0.000
8	A	15	ALA	0	0.000	0.004	12.844	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	16	VAL	0	0.011	0.010	14.974	0.040	0.040	0.000	0.000	0.000	0.000
10	A	17	VAL	0	-0.007	0.005	15.948	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	18	THR	0	0.074	0.043	18.721	0.023	0.023	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.046	0.005	21.588	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	20	ALA	0	-0.028	-0.009	19.859	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.025	0.023	21.405	0.010	0.010	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.009	-0.013	23.381	0.011	0.011	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.002	0.000	22.177	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.018	-0.004	17.790	0.003	0.003	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.074	0.037	17.595	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.906	0.971	17.797	0.027	0.027	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.912	-0.968	14.857	-0.093	-0.093	0.000	0.000	0.000	0.000
21	A	28	TYR	0	-0.002	-0.005	13.404	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.002	0.004	13.244	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.042	0.015	14.261	0.014	0.014	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.013	0.018	7.385	0.054	0.054	0.000	0.000	0.000	0.000
25	A	32	PHE	0	-0.006	-0.018	8.902	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.026	0.020	10.288	0.041	0.041	0.000	0.000	0.000	0.000
27	A	34	GLU	-1	-0.951	-0.973	10.232	0.423	0.423	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.814	0.906	3.123	-0.608	-0.080	0.013	-0.135	-0.406	0.000
29	A	36	GLY	0	0.082	0.026	6.964	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.006	0.021	9.465	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.962	0.994	11.331	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.021	-0.016	13.946	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	40	VAL	0	0.012	0.009	16.530	0.032	0.032	0.000	0.000	0.000	0.000
34	A	41	VAL	0	-0.040	-0.018	19.255	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	42	ASN	0	-0.022	-0.020	21.206	0.005	0.005	0.000	0.000	0.000	0.000
36	A	57	ALA	0	0.008	-0.010	27.664	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	58	ALA	0	0.039	0.012	25.047	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	59	ASP	-1	-0.887	-0.948	24.693	0.007	0.007	0.000	0.000	0.000	0.000
39	A	60	ILE	0	-0.032	-0.012	25.103	0.009	0.009	0.000	0.000	0.000	0.000
40	A	61	VAL	0	0.016	0.018	20.104	0.007	0.007	0.000	0.000	0.000	0.000
41	A	62	VAL	0	-0.010	-0.009	21.096	0.013	0.013	0.000	0.000	0.000	0.000
42	A	63	ASP	-1	-0.929	-0.962	21.879	0.092	0.092	0.000	0.000	0.000	0.000
43	A	64	GLU	-1	-0.907	-0.958	21.029	0.026	0.026	0.000	0.000	0.000	0.000
44	A	65	ILE	0	-0.031	-0.025	16.584	0.015	0.015	0.000	0.000	0.000	0.000
45	A	66	ARG	1	0.906	0.958	18.057	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.945	1.001	20.096	-0.104	-0.104	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.080	-0.058	16.451	0.013	0.013	0.000	0.000	0.000	0.000
48	A	69	GLY	0	-0.011	0.017	16.150	0.045	0.045	0.000	0.000	0.000	0.000
49	A	70	GLY	0	0.033	0.015	15.165	0.063	0.063	0.000	0.000	0.000	0.000
50	A	71	GLU	-1	-0.945	-0.974	15.854	0.167	0.167	0.000	0.000	0.000	0.000
51	A	72	ALA	0	-0.015	-0.029	16.884	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	73	VAL	0	-0.062	-0.020	19.465	0.014	0.014	0.000	0.000	0.000	0.000
53	A	74	ALA	0	0.048	0.007	22.300	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	75	ASP	-1	-0.798	-0.901	24.690	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	76	TYR	0	-0.008	0.001	26.469	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	77	ASN	0	-0.063	-0.035	28.179	0.002	0.002	0.000	0.000	0.000	0.000
57	A	78	SER	0	0.022	0.014	28.817	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	79	VAL	0	0.042	0.007	26.080	0.000	0.000	0.000	0.000	0.000	0.000
59	A	80	ILE	0	-0.009	-0.002	28.747	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.974	-0.986	31.490	-0.054	-0.054	0.000	0.000	0.000	0.000
61	A	82	GLY	0	0.065	0.004	27.725	0.003	0.003	0.000	0.000	0.000	0.000
62	A	83	ALA	0	-0.030	-0.021	27.056	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	84	LYS	1	0.953	0.964	28.363	0.041	0.041	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.043	0.005	23.695	0.003	0.003	0.000	0.000	0.000	0.000
65	A	86	ILE	0	-0.062	0.041	23.154	0.001	0.001	0.000	0.000	0.000	0.000
66	A	87	GLU	-1	-0.993	-0.977	23.545	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	98	ILE	0	-0.028	-0.019	10.010	0.011	0.011	0.000	0.000	0.000	0.000
68	A	99	LEU	0	-0.019	0.000	14.367	0.053	0.053	0.000	0.000	0.000	0.000
69	A	100	VAL	0	0.024	0.002	14.435	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	101	ASN	0	-0.010	-0.014	17.398	0.050	0.050	0.000	0.000	0.000	0.000
71	A	102	ASN	0	-0.026	-0.034	19.851	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	103	ALA	0	-0.033	0.003	21.825	0.010	0.010	0.000	0.000	0.000	0.000
73	A	104	GLY	0	0.026	0.001	25.246	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	105	ILE	0	-0.044	-0.018	28.075	0.008	0.008	0.000	0.000	0.000	0.000
75	A	106	LEU	0	0.054	0.031	30.458	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	107	ARG	1	0.846	0.913	33.517	0.063	0.063	0.000	0.000	0.000	0.000
77	A	108	ASP	-1	-0.796	-0.859	34.895	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	109	ARG	1	0.860	0.943	37.673	0.063	0.063	0.000	0.000	0.000	0.000
79	A	110	SER	0	0.038	0.003	40.524	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	111	LEU	0	0.039	0.022	42.805	0.000	0.000	0.000	0.000	0.000	0.000
81	A	112	VAL	0	0.034	-0.001	43.820	0.001	0.001	0.000	0.000	0.000	0.000
82	A	113	LYS	1	0.913	0.952	45.498	0.048	0.048	0.000	0.000	0.000	0.000
83	A	114	THR	0	-0.024	0.009	40.668	0.001	0.001	0.000	0.000	0.000	0.000
84	A	115	SER	0	0.000	-0.010	43.598	0.001	0.001	0.000	0.000	0.000	0.000
85	A	116	GLU	-1	-0.842	-0.935	43.308	-0.057	-0.057	0.000	0.000	0.000	0.000
86	A	117	GLN	0	0.022	0.003	41.458	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	118	ASP	-1	-0.832	-0.916	39.954	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	119	TRP	0	0.052	0.022	37.981	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	120	ASN	0	0.020	-0.001	37.631	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	121	LEU	0	0.042	0.026	36.186	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	122	VAL	0	-0.027	0.000	32.702	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	123	ASN	0	0.017	-0.017	32.623	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	124	ASP	-1	-0.845	-0.933	32.913	-0.079	-0.079	0.000	0.000	0.000	0.000
94	A	125	VAL	0	-0.018	0.004	29.051	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	126	HIS	0	-0.013	-0.010	27.964	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	127	LEU	0	-0.004	0.010	27.736	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	128	LYS	1	0.877	0.941	29.117	0.070	0.070	0.000	0.000	0.000	0.000
98	A	129	GLY	0	0.025	0.014	28.995	0.000	0.000	0.000	0.000	0.000	0.000
99	A	130	SER	0	0.029	0.010	24.639	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	131	PHE	0	-0.038	-0.012	25.389	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	132	LYS	1	0.929	0.970	27.315	0.078	0.078	0.000	0.000	0.000	0.000
102	A	133	CYS	0	-0.005	0.010	23.879	0.007	0.007	0.000	0.000	0.000	0.000
103	A	134	THR	0	0.035	0.011	22.547	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	135	GLN	0	-0.072	-0.033	23.813	0.006	0.006	0.000	0.000	0.000	0.000
105	A	136	ALA	0	0.007	-0.040	26.677	0.002	0.002	0.000	0.000	0.000	0.000
106	A	137	ALA	0	0.009	-0.007	20.926	0.008	0.008	0.000	0.000	0.000	0.000
107	A	138	PHE	0	0.042	0.012	22.105	0.001	0.001	0.000	0.000	0.000	0.000
108	A	139	PRO	0	-0.035	-0.020	22.790	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	140	TYR	0	-0.006	-0.011	21.793	0.005	0.005	0.000	0.000	0.000	0.000
110	A	141	MET	0	-0.002	0.020	16.393	0.001	0.001	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.956	0.987	19.572	0.116	0.116	0.000	0.000	0.000	0.000
112	A	143	LYS	1	0.878	0.934	22.205	0.070	0.070	0.000	0.000	0.000	0.000
113	A	144	GLN	0	-0.028	-0.001	17.543	0.033	0.033	0.000	0.000	0.000	0.000
114	A	145	ASN	0	-0.047	-0.022	18.740	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	146	TYR	0	0.011	-0.007	9.316	0.004	0.004	0.000	0.000	0.000	0.000
116	A	147	GLY	0	0.029	0.012	15.350	0.036	0.036	0.000	0.000	0.000	0.000
117	A	148	ARG	1	0.829	0.953	9.877	0.670	0.670	0.000	0.000	0.000	0.000
118	A	149	ILE	0	0.044	0.016	14.324	0.030	0.030	0.000	0.000	0.000	0.000
119	A	150	ILE	0	0.010	0.010	13.693	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	151	MET	0	-0.003	0.011	17.267	0.038	0.038	0.000	0.000	0.000	0.000
121	A	152	THR	0	0.025	0.006	19.725	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	153	SER	0	0.028	0.012	21.559	0.026	0.026	0.000	0.000	0.000	0.000
123	A	154	SER	0	-0.004	-0.042	23.364	0.002	0.002	0.000	0.000	0.000	0.000
124	A	155	ASN	0	0.090	0.024	24.106	0.000	0.000	0.000	0.000	0.000	0.000
125	A	156	SER	0	-0.010	0.011	26.729	0.005	0.005	0.000	0.000	0.000	0.000
126	A	157	GLY	0	-0.035	-0.023	28.597	0.009	0.009	0.000	0.000	0.000	0.000
127	A	158	ILE	0	-0.037	-0.022	24.310	0.004	0.004	0.000	0.000	0.000	0.000
128	A	159	TYR	0	-0.039	-0.016	26.076	0.004	0.004	0.000	0.000	0.000	0.000
129	A	160	GLY	0	0.002	0.026	31.528	0.008	0.008	0.000	0.000	0.000	0.000
130	A	161	ASN	0	-0.005	-0.028	33.012	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	162	PHE	0	0.001	-0.004	35.054	0.003	0.003	0.000	0.000	0.000	0.000
132	A	163	GLY	0	-0.052	-0.020	37.524	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	164	GLN	0	0.056	0.012	32.072	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	165	VAL	0	0.001	0.005	35.407	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	166	ASN	0	-0.008	-0.020	36.160	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	167	TYR	0	0.039	0.015	27.292	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	168	THR	0	-0.022	-0.015	31.228	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	169	ALA	0	0.036	0.022	31.944	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	170	ALA	0	-0.022	-0.010	31.113	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	171	LYS	1	0.799	0.896	24.642	0.154	0.154	0.000	0.000	0.000	0.000
141	A	172	MET	0	0.042	0.041	26.964	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	173	GLY	0	-0.001	0.010	28.779	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	174	LEU	0	-0.042	-0.033	24.735	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	175	ILE	0	0.016	0.025	23.902	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	176	GLY	0	-0.008	0.006	25.284	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	177	LEU	0	-0.027	-0.017	24.545	0.001	0.001	0.000	0.000	0.000	0.000
147	A	178	ALA	0	0.034	-0.004	21.288	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	179	ASN	0	0.023	0.023	22.663	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	180	THR	0	0.005	0.007	24.574	0.000	0.000	0.000	0.000	0.000	0.000
150	A	181	VAL	0	-0.035	-0.018	21.504	0.001	0.001	0.000	0.000	0.000	0.000
151	A	182	ALA	0	0.010	0.009	20.376	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	183	ILE	0	-0.007	-0.004	21.322	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	184	GLU	-1	-0.980	-0.994	24.047	-0.130	-0.130	0.000	0.000	0.000	0.000
154	A	185	GLY	0	-0.014	0.004	21.222	0.011	0.011	0.000	0.000	0.000	0.000
155	A	186	ALA	0	0.039	0.020	19.721	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	187	ARG	1	0.911	0.943	19.832	0.126	0.126	0.000	0.000	0.000	0.000
157	A	188	ASN	0	-0.020	-0.015	20.980	0.010	0.010	0.000	0.000	0.000	0.000
158	A	189	ASN	0	0.023	0.022	13.343	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	190	VAL	0	-0.025	0.003	16.139	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	191	LEU	0	-0.002	0.003	12.608	0.024	0.024	0.000	0.000	0.000	0.000
161	A	192	CYS	0	-0.057	-0.019	16.279	0.002	0.002	0.000	0.000	0.000	0.000
162	A	193	ASN	0	0.021	-0.008	13.612	0.041	0.041	0.000	0.000	0.000	0.000
163	A	194	VAL	0	-0.003	-0.011	16.880	0.024	0.024	0.000	0.000	0.000	0.000
164	A	195	ILE	0	0.011	0.018	14.363	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	196	VAL	0	-0.020	-0.016	17.752	0.037	0.037	0.000	0.000	0.000	0.000
166	A	197	PRO	0	0.021	0.008	19.131	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	198	THR	0	0.030	0.009	20.293	0.017	0.017	0.000	0.000	0.000	0.000
168	A	199	ALA	0	-0.021	-0.017	20.779	0.016	0.016	0.000	0.000	0.000	0.000
169	A	200	ALA	0	-0.050	-0.022	22.455	0.016	0.016	0.000	0.000	0.000	0.000
170	A	201	SER	0	-0.016	-0.005	24.357	0.003	0.003	0.000	0.000	0.000	0.000
171	A	202	ARG	1	0.851	0.924	24.260	0.123	0.123	0.000	0.000	0.000	0.000
172	A	203	MET	0	0.043	0.028	29.026	0.002	0.002	0.000	0.000	0.000	0.000
173	A	204	THR	0	-0.021	-0.019	31.729	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	205	GLU	-1	-0.996	-0.954	34.113	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	206	GLY	0	0.003	-0.013	34.645	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	207	ILE	0	0.027	-0.007	34.975	0.000	0.000	0.000	0.000	0.000	0.000
177	A	208	LEU	0	-0.029	-0.010	28.626	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	209	PRO	0	0.048	0.015	30.352	0.005	0.005	0.000	0.000	0.000	0.000
179	A	210	ASP	-1	-0.850	-0.929	29.658	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	211	ILE	0	-0.032	-0.013	25.246	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	212	LEU	0	0.035	0.017	24.829	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	213	PHE	0	-0.004	-0.012	25.105	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	214	ASN	0	-0.007	-0.018	25.329	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	215	GLU	-1	-0.895	-0.946	20.287	-0.125	-0.125	0.000	0.000	0.000	0.000
185	A	216	LEU	0	-0.052	-0.004	20.508	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	217	LYS	1	0.923	0.962	18.736	0.119	0.119	0.000	0.000	0.000	0.000
187	A	218	PRO	0	0.011	0.001	18.644	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	219	LYS	1	0.996	0.976	14.405	0.014	0.014	0.000	0.000	0.000	0.000
189	A	220	LEU	0	-0.046	-0.019	13.834	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	221	ILE	0	0.001	0.011	13.547	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	222	ALA	0	-0.007	-0.008	12.416	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	223	PRO	0	0.029	0.001	7.659	-0.069	-0.069	0.000	0.000	0.000	0.000
193	A	224	VAL	0	0.034	0.043	7.744	-0.194	-0.194	0.000	0.000	0.000	0.000
194	A	225	VAL	0	-0.005	-0.005	9.911	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	226	ALA	0	0.017	-0.002	7.454	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	227	TYR	0	-0.007	0.008	3.965	-0.267	-0.057	0.000	-0.023	-0.187	0.000
197	A	228	LEU	0	0.020	-0.004	6.578	-0.048	-0.048	0.000	0.000	0.000	0.000
198	A	229	CYS	0	-0.071	-0.029	8.916	0.166	0.166	0.000	0.000	0.000	0.000
199	A	230	HIS	0	0.040	0.049	3.550	-1.210	-0.259	0.032	-0.268	-0.715	-0.002
200	A	231	GLU	-1	-0.974	-0.983	6.786	-0.215	-0.215	0.000	0.000	0.000	0.000
201	A	232	SER	0	-0.027	-0.041	4.037	0.028	0.185	-0.001	-0.018	-0.138	0.000
202	A	233	CYS	0	-0.051	0.025	6.617	0.199	0.199	0.000	0.000	0.000	0.000
203	A	234	GLU	-1	-0.887	-0.956	8.283	-0.494	-0.494	0.000	0.000	0.000	0.000
204	A	235	ASP	-1	-0.896	-0.949	11.427	-0.528	-0.528	0.000	0.000	0.000	0.000
205	A	236	ASN	0	0.008	-0.007	13.395	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	237	GLY	0	0.009	0.011	16.634	0.022	0.022	0.000	0.000	0.000	0.000
207	A	238	SER	0	-0.060	-0.031	15.192	0.041	0.041	0.000	0.000	0.000	0.000
208	A	239	TYR	0	-0.055	-0.039	17.873	0.014	0.014	0.000	0.000	0.000	0.000
209	A	240	ILE	0	-0.001	-0.002	13.574	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	241	GLU	-1	-0.802	-0.882	16.931	-0.207	-0.207	0.000	0.000	0.000	0.000
211	A	242	SER	0	-0.039	-0.046	14.910	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	243	ALA	0	-0.016	-0.037	17.096	0.026	0.026	0.000	0.000	0.000	0.000
213	A	244	ALA	0	0.003	0.012	18.315	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	245	GLY	0	0.003	0.016	14.624	0.009	0.009	0.000	0.000	0.000	0.000
215	A	246	TRP	0	0.019	0.013	15.335	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	247	ALA	0	0.000	-0.005	13.655	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	248	THR	0	0.014	0.027	15.710	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	249	LYS	1	0.998	0.998	17.064	0.340	0.340	0.000	0.000	0.000	0.000
219	A	250	LEU	0	-0.014	0.009	18.610	0.025	0.025	0.000	0.000	0.000	0.000
220	A	251	HIS	0	-0.037	-0.035	21.637	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	252	MET	0	0.024	0.024	24.114	0.010	0.010	0.000	0.000	0.000	0.000
222	A	253	VAL	0	-0.019	-0.010	27.735	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	254	ARG	1	0.937	0.958	29.962	0.119	0.119	0.000	0.000	0.000	0.000
224	A	255	GLY	0	0.085	0.039	33.389	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	256	LYS	1	0.928	0.965	36.366	0.083	0.083	0.000	0.000	0.000	0.000
226	A	257	GLY	0	0.020	0.021	38.534	0.001	0.001	0.000	0.000	0.000	0.000
227	A	258	ALA	0	-0.012	-0.020	41.207	0.001	0.001	0.000	0.000	0.000	0.000
228	A	259	VAL	0	0.011	0.021	44.884	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	260	LEU	0	-0.017	-0.022	46.595	0.001	0.001	0.000	0.000	0.000	0.000
230	A	261	ARG	1	0.919	0.964	49.972	0.058	0.058	0.000	0.000	0.000	0.000
231	A	262	PRO	0	-0.004	0.010	52.619	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	263	SER	0	0.050	-0.005	54.573	0.000	0.000	0.000	0.000	0.000	0.000
233	A	264	LEU	0	-0.033	-0.042	50.908	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	265	ASP	-1	-0.937	-0.948	54.622	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	266	ASP	-1	-0.873	-0.900	56.773	-0.044	-0.044	0.000	0.000	0.000	0.000
236	A	267	PRO	0	-0.045	-0.035	55.919	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	268	VAL	0	0.005	0.000	50.863	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	269	THR	0	0.003	0.003	54.109	0.000	0.000	0.000	0.000	0.000	0.000
239	A	270	ILE	0	0.040	-0.001	53.493	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	271	GLU	-1	-0.922	-0.979	53.956	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	272	TYR	0	0.038	0.030	51.536	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	273	VAL	0	0.008	-0.003	48.548	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	274	LYS	1	0.911	0.954	49.819	0.048	0.048	0.000	0.000	0.000	0.000
244	A	275	ASP	-1	-0.978	-0.986	51.387	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	276	VAL	0	0.064	0.043	48.123	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	277	TRP	0	-0.008	-0.007	44.418	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	278	SER	0	-0.033	-0.025	45.361	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	279	ASN	0	0.023	0.011	44.325	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	280	VAL	0	-0.050	-0.010	42.705	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	281	THR	0	-0.075	-0.046	40.602	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	282	ASP	-1	-0.834	-0.891	40.125	-0.093	-0.093	0.000	0.000	0.000	0.000
252	A	283	MET	0	-0.069	-0.048	34.018	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	284	SER	0	-0.063	-0.030	35.058	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	285	LYS	1	0.912	0.960	35.355	0.086	0.086	0.000	0.000	0.000	0.000
255	A	286	ALA	0	-0.050	-0.019	32.526	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	287	LYS	1	1.016	1.005	30.288	0.114	0.114	0.000	0.000	0.000	0.000
257	A	288	HIS	1	0.875	0.937	23.594	0.211	0.211	0.000	0.000	0.000	0.000
258	A	289	LEU	0	0.011	0.024	28.013	0.000	0.000	0.000	0.000	0.000	0.000
259	A	290	GLY	0	-0.033	-0.010	25.225	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	291	ALA	0	0.020	0.003	25.651	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	292	ILE	0	0.037	0.006	28.210	0.007	0.007	0.000	0.000	0.000	0.000
262	A	293	ALA	0	0.023	0.002	31.550	0.007	0.007	0.000	0.000	0.000	0.000
263	A	294	GLU	-1	-0.830	-0.916	28.459	-0.157	-0.157	0.000	0.000	0.000	0.000
264	A	295	ALA	0	-0.041	-0.028	32.648	0.006	0.006	0.000	0.000	0.000	0.000
265	A	296	SER	0	-0.064	-0.043	34.369	0.007	0.007	0.000	0.000	0.000	0.000
266	A	297	GLY	0	-0.009	-0.004	36.112	0.006	0.006	0.000	0.000	0.000	0.000
267	A	298	THR	0	0.043	0.039	35.892	0.003	0.003	0.000	0.000	0.000	0.000
268	A	299	LEU	0	-0.010	-0.010	38.662	0.004	0.004	0.000	0.000	0.000	0.000
269	A	300	LEU	0	0.001	0.008	41.754	0.004	0.004	0.000	0.000	0.000	0.000
270	A	301	GLU	-1	-0.847	-0.923	38.722	-0.092	-0.092	0.000	0.000	0.000	0.000
271	A	302	VAL	0	-0.043	-0.014	42.247	0.003	0.003	0.000	0.000	0.000	0.000
272	A	303	LEU	0	-0.050	-0.028	44.821	0.004	0.004	0.000	0.000	0.000	0.000
273	A	304	GLU	-1	-0.908	-0.963	45.625	-0.064	-0.064	0.000	0.000	0.000	0.000
274	A	305	LYS	1	0.878	0.916	42.885	0.080	0.080	0.000	0.000	0.000	0.000
275	A	306	LEU	0	-0.075	-0.018	48.422	0.002	0.002	0.000	0.000	0.000	0.000
276	A	307	LYS	1	0.937	0.963	50.750	0.053	0.053	0.000	0.000	0.000	0.000
277	A	308	GLU	-1	-1.005	-0.991	50.128	-0.054	-0.054	0.000	0.000	0.000	0.000
278	A	309	GLY	0	-0.074	-0.050	52.707	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	310	GLY	0	0.047	0.024	53.764	0.001	0.001	0.000	0.000	0.000	0.000
280	A	311	GLY	0	0.004	0.005	52.992	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	312	ASP	-1	-0.987	-0.984	54.319	-0.048	-0.048	0.000	0.000	0.000	0.000
282	A	313	ALA	0	-0.048	-0.017	52.055	0.001	0.001	0.000	0.000	0.000	0.000
283	A	314	ILE	0	-0.022	-0.003	49.447	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	315	GLU	-1	-0.846	-0.927	44.208	-0.077	-0.077	0.000	0.000	0.000	0.000
285	A	316	ASP	-1	-0.892	-0.957	43.795	-0.077	-0.077	0.000	0.000	0.000	0.000
286	A	317	ALA	0	-0.089	-0.033	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	318	PHE	0	0.012	0.002	40.329	0.002	0.002	0.000	0.000	0.000	0.000
288	A	319	GLU	-1	-0.911	-0.953	33.424	-0.119	-0.119	0.000	0.000	0.000	0.000
289	A	320	PHE	0	-0.066	-0.025	36.640	0.005	0.005	0.000	0.000	0.000	0.000
290	A	321	ASN	0	0.060	0.011	31.405	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	322	SER	0	0.074	0.023	35.259	0.004	0.004	0.000	0.000	0.000	0.000
292	A	323	LYS	1	0.974	0.997	36.060	0.093	0.093	0.000	0.000	0.000	0.000
293	A	324	GLU	-1	-0.809	-0.918	37.826	-0.084	-0.084	0.000	0.000	0.000	0.000
294	A	325	LEU	0	-0.044	0.001	39.121	0.005	0.005	0.000	0.000	0.000	0.000
295	A	326	ILE	0	0.020	0.015	38.987	0.004	0.004	0.000	0.000	0.000	0.000
296	A	327	THR	0	-0.058	-0.034	41.779	0.004	0.004	0.000	0.000	0.000	0.000
297	A	328	TYR	0	-0.003	-0.011	44.217	0.004	0.004	0.000	0.000	0.000	0.000
298	A	329	ALA	0	0.002	-0.008	45.713	0.003	0.003	0.000	0.000	0.000	0.000
299	A	330	LEU	0	-0.015	-0.004	45.067	0.003	0.003	0.000	0.000	0.000	0.000
300	A	331	GLY	0	0.018	0.019	48.376	0.002	0.002	0.000	0.000	0.000	0.000
301	A	332	ILE	0	-0.090	-0.031	50.301	0.003	0.003	0.000	0.000	0.000	0.000
302	A	333	GLY	0	0.009	0.002	52.023	0.002	0.002	0.000	0.000	0.000	0.000
303	A	334	ALA	0	-0.044	-0.001	48.814	0.002	0.002	0.000	0.000	0.000	0.000
304	A	335	SER	0	-0.015	-0.030	50.006	0.000	0.000	0.000	0.000	0.000	0.000
305	A	336	VAL	0	0.083	0.026	45.615	0.001	0.001	0.000	0.000	0.000	0.000
306	A	337	LYS	1	0.912	0.968	48.741	0.035	0.035	0.000	0.000	0.000	0.000
307	A	338	ASN	0	-0.069	-0.037	51.495	0.003	0.003	0.000	0.000	0.000	0.000
308	A	339	ALA	0	0.068	0.021	49.416	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	340	LYS	1	0.807	0.876	48.377	0.034	0.034	0.000	0.000	0.000	0.000
310	A	341	ASP	-1	-0.740	-0.874	48.597	-0.043	-0.043	0.000	0.000	0.000	0.000
311	A	342	MET	0	-0.001	0.013	42.835	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	343	ARG	1	0.967	1.008	42.923	0.044	0.044	0.000	0.000	0.000	0.000
313	A	344	PHE	0	-0.041	-0.030	42.743	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	345	LEU	0	-0.072	-0.048	43.436	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	346	TYR	0	0.012	0.011	36.109	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	347	GLU	-1	-0.856	-0.944	34.239	-0.078	-0.078	0.000	0.000	0.000	0.000
317	A	348	ASN	0	-0.070	-0.031	33.113	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	349	ASP	-1	-0.921	-0.951	35.660	-0.053	-0.053	0.000	0.000	0.000	0.000
319	A	350	ALA	0	-0.003	-0.012	37.812	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	351	ASP	-1	-0.971	-0.975	38.866	-0.053	-0.053	0.000	0.000	0.000	0.000
321	A	352	PHE	0	-0.077	-0.035	37.622	0.000	0.000	0.000	0.000	0.000	0.000
322	A	353	ALA	0	0.011	0.001	39.841	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	354	ALA	0	0.037	0.023	42.027	0.001	0.001	0.000	0.000	0.000	0.000
324	A	355	ILE	0	-0.021	-0.012	43.809	0.003	0.003	0.000	0.000	0.000	0.000
325	A	356	PRO	0	0.037	0.011	47.176	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	357	THR	0	0.025	0.015	48.218	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	358	PHE	0	0.033	0.023	41.970	0.001	0.001	0.000	0.000	0.000	0.000
328	A	359	PHE	0	0.017	-0.003	41.748	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	360	VAL	0	-0.006	0.000	47.072	0.000	0.000	0.000	0.000	0.000	0.000
330	A	361	LEU	0	-0.044	-0.022	45.883	0.001	0.001	0.000	0.000	0.000	0.000
331	A	362	PRO	0	0.000	0.023	44.214	0.000	0.000	0.000	0.000	0.000	0.000
332	A	363	GLY	0	0.038	0.011	46.359	0.000	0.000	0.000	0.000	0.000	0.000
333	A	364	LEU	0	-0.039	-0.018	49.771	0.001	0.001	0.000	0.000	0.000	0.000
334	A	365	LEU	0	-0.009	-0.016	45.733	0.001	0.001	0.000	0.000	0.000	0.000
335	A	366	LEU	0	0.018	0.028	47.312	0.000	0.000	0.000	0.000	0.000	0.000
336	A	367	GLN	0	-0.006	0.003	49.259	0.002	0.002	0.000	0.000	0.000	0.000
337	A	368	MET	0	-0.062	-0.019	52.023	0.002	0.002	0.000	0.000	0.000	0.000
338	A	369	SER	0	-0.091	-0.044	49.331	0.000	0.000	0.000	0.000	0.000	0.000
339	A	370	THR	0	-0.025	-0.026	51.319	0.000	0.000	0.000	0.000	0.000	0.000
340	A	371	ASP	-1	-0.940	-0.959	53.744	-0.042	-0.042	0.000	0.000	0.000	0.000
341	A	372	LYS	1	0.946	0.983	53.848	0.052	0.052	0.000	0.000	0.000	0.000
342	A	388	ILE	0	0.017	0.000	59.738	0.001	0.001	0.000	0.000	0.000	0.000
343	A	389	LEU	0	-0.016	-0.002	61.730	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	390	HIS	0	0.006	-0.001	56.895	0.001	0.001	0.000	0.000	0.000	0.000
345	A	391	GLY	0	0.017	0.010	61.282	0.001	0.001	0.000	0.000	0.000	0.000
346	A	392	GLU	-1	-0.907	-0.978	62.207	-0.033	-0.033	0.000	0.000	0.000	0.000
347	A	393	GLN	0	-0.041	-0.027	55.083	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	394	TYR	0	-0.048	-0.026	56.417	0.002	0.002	0.000	0.000	0.000	0.000
349	A	395	LEU	0	-0.036	-0.006	50.285	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	396	GLU	-1	-0.875	-0.940	52.991	-0.044	-0.044	0.000	0.000	0.000	0.000
351	A	397	ILE	0	0.004	0.015	47.404	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	398	VAL	0	-0.071	-0.044	47.539	0.003	0.003	0.000	0.000	0.000	0.000
353	A	399	ASP	-1	-0.846	-0.919	44.542	-0.063	-0.063	0.000	0.000	0.000	0.000
354	A	400	ASP	-1	-0.967	-0.971	42.130	-0.061	-0.061	0.000	0.000	0.000	0.000
355	A	401	LEU	0	-0.041	-0.027	42.441	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	402	PRO	0	0.000	0.019	37.299	0.000	0.000	0.000	0.000	0.000	0.000
357	A	403	THR	0	-0.012	-0.034	36.076	0.002	0.002	0.000	0.000	0.000	0.000
358	A	404	SER	0	-0.063	-0.029	33.439	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	405	GLY	0	0.023	0.022	33.988	0.001	0.001	0.000	0.000	0.000	0.000
360	A	406	THR	0	0.003	-0.008	33.767	0.003	0.003	0.000	0.000	0.000	0.000
361	A	407	LEU	0	-0.042	-0.013	36.420	0.000	0.000	0.000	0.000	0.000	0.000
362	A	408	LEU	0	0.018	0.001	39.414	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	409	THR	0	-0.020	-0.007	41.908	0.003	0.003	0.000	0.000	0.000	0.000
364	A	410	ASN	0	0.054	0.028	45.625	0.000	0.000	0.000	0.000	0.000	0.000
365	A	411	GLY	0	0.035	0.000	48.725	0.001	0.001	0.000	0.000	0.000	0.000
366	A	412	LYS	1	0.975	0.997	52.229	0.048	0.048	0.000	0.000	0.000	0.000
367	A	413	VAL	0	0.030	0.026	55.538	0.000	0.000	0.000	0.000	0.000	0.000
368	A	414	PHE	0	-0.096	-0.059	59.083	0.000	0.000	0.000	0.000	0.000	0.000
369	A	415	ASP	-1	-0.782	-0.919	60.718	-0.033	-0.033	0.000	0.000	0.000	0.000
370	A	416	VAL	0	-0.017	0.000	64.223	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	417	MET	0	-0.041	-0.006	66.652	0.001	0.001	0.000	0.000	0.000	0.000
372	A	418	ASP	-1	-0.885	-0.950	69.932	-0.029	-0.029	0.000	0.000	0.000	0.000
373	A	419	LYS	1	0.861	0.923	71.008	0.030	0.030	0.000	0.000	0.000	0.000
374	A	420	GLY	0	0.025	0.020	74.401	0.000	0.000	0.000	0.000	0.000	0.000
375	A	421	SER	0	-0.050	-0.013	75.351	0.000	0.000	0.000	0.000	0.000	0.000
376	A	422	GLY	0	0.003	-0.033	71.697	0.000	0.000	0.000	0.000	0.000	0.000
377	A	423	ALA	0	0.028	0.047	68.643	0.001	0.001	0.000	0.000	0.000	0.000
378	A	424	VAL	0	-0.039	-0.020	65.877	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	425	VAL	0	0.045	0.037	61.211	0.000	0.000	0.000	0.000	0.000	0.000
380	A	426	VAL	0	-0.031	-0.012	60.747	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	427	THR	0	0.019	0.009	55.434	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	428	ASN	0	0.033	0.016	55.549	0.001	0.001	0.000	0.000	0.000	0.000
383	A	429	SER	0	-0.010	-0.019	50.595	0.000	0.000	0.000	0.000	0.000	0.000
384	A	430	GLU	-1	-0.917	-0.952	48.785	-0.054	-0.054	0.000	0.000	0.000	0.000
385	A	431	SER	0	-0.010	-0.014	44.564	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	432	PHE	0	0.028	0.009	42.426	0.002	0.002	0.000	0.000	0.000	0.000
387	A	433	ASP	-1	-0.811	-0.906	37.696	-0.089	-0.089	0.000	0.000	0.000	0.000
388	A	434	GLU	-1	-0.926	-0.980	33.144	-0.124	-0.124	0.000	0.000	0.000	0.000
389	A	435	SER	0	-0.096	-0.039	35.120	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	436	GLY	0	0.028	0.018	36.650	0.002	0.002	0.000	0.000	0.000	0.000
391	A	437	ARG	1	0.859	0.940	39.739	0.079	0.079	0.000	0.000	0.000	0.000
392	A	438	LEU	0	-0.025	-0.011	42.072	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	439	LEU	0	-0.009	-0.012	40.762	0.002	0.002	0.000	0.000	0.000	0.000
394	A	440	VAL	0	-0.049	-0.032	45.271	0.003	0.003	0.000	0.000	0.000	0.000
395	A	441	ARG	1	0.968	1.003	48.289	0.050	0.050	0.000	0.000	0.000	0.000
396	A	442	ASN	0	0.010	0.005	51.333	0.003	0.003	0.000	0.000	0.000	0.000
397	A	443	GLN	0	0.001	-0.007	53.252	0.001	0.001	0.000	0.000	0.000	0.000
398	A	444	SER	0	-0.046	-0.015	56.438	0.002	0.002	0.000	0.000	0.000	0.000
399	A	445	THR	0	0.047	0.023	58.266	0.000	0.000	0.000	0.000	0.000	0.000
400	A	446	THR	0	-0.007	-0.005	59.843	0.000	0.000	0.000	0.000	0.000	0.000
401	A	447	PHE	0	-0.009	-0.003	62.833	0.001	0.001	0.000	0.000	0.000	0.000
402	A	448	ILE	0	0.027	0.001	62.958	0.000	0.000	0.000	0.000	0.000	0.000
403	A	449	VAL	0	-0.002	-0.013	66.982	0.001	0.001	0.000	0.000	0.000	0.000
404	A	450	GLY	0	-0.003	0.022	69.834	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	459	ASP	-1	-0.972	-0.983	73.406	-0.027	-0.027	0.000	0.000	0.000	0.000
406	A	460	PRO	0	-0.014	-0.025	68.413	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	461	ILE	0	-0.001	0.015	64.599	0.001	0.001	0.000	0.000	0.000	0.000
408	A	462	ALA	0	-0.002	-0.019	66.594	0.000	0.000	0.000	0.000	0.000	0.000
409	A	463	GLY	0	0.015	-0.001	62.684	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	464	VAL	0	-0.005	0.016	61.701	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	465	VAL	0	-0.049	-0.021	59.886	0.001	0.001	0.000	0.000	0.000	0.000
412	A	466	PRO	0	0.020	0.019	63.210	0.000	0.000	0.000	0.000	0.000	0.000
413	A	467	LEU	0	-0.024	-0.018	65.132	0.000	0.000	0.000	0.000	0.000	0.000
414	A	468	GLN	0	-0.039	-0.030	66.388	0.000	0.000	0.000	0.000	0.000	0.000
415	A	469	PRO	0	-0.006	-0.003	68.583	0.000	0.000	0.000	0.000	0.000	0.000
416	A	470	ALA	0	-0.005	-0.002	70.170	0.000	0.000	0.000	0.000	0.000	0.000
417	A	471	PRO	0	0.011	0.007	69.743	0.001	0.001	0.000	0.000	0.000	0.000
418	A	472	ASN	0	-0.006	0.006	72.893	0.000	0.000	0.000	0.000	0.000	0.000
419	A	473	ARG	1	0.874	0.926	70.300	0.024	0.024	0.000	0.000	0.000	0.000
420	A	474	GLN	0	0.019	0.013	74.271	0.000	0.000	0.000	0.000	0.000	0.000
421	A	475	PRO	0	-0.032	-0.011	69.231	0.000	0.000	0.000	0.000	0.000	0.000
422	A	476	ASP	-1	-0.799	-0.882	67.678	-0.024	-0.024	0.000	0.000	0.000	0.000
423	A	477	ALA	0	-0.035	-0.013	65.051	0.000	0.000	0.000	0.000	0.000	0.000
424	A	478	THR	0	-0.016	-0.009	66.166	0.000	0.000	0.000	0.000	0.000	0.000
425	A	479	VAL	0	0.001	0.014	59.936	0.000	0.000	0.000	0.000	0.000	0.000
426	A	480	GLN	0	-0.006	-0.002	63.337	0.000	0.000	0.000	0.000	0.000	0.000
427	A	481	TYR	0	-0.031	-0.028	57.334	0.000	0.000	0.000	0.000	0.000	0.000
428	A	482	THR	0	0.005	0.008	60.678	0.000	0.000	0.000	0.000	0.000	0.000
429	A	483	THR	0	-0.046	-0.019	58.386	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	484	SER	0	0.033	0.004	55.357	0.001	0.001	0.000	0.000	0.000	0.000
431	A	485	GLU	-1	-0.864	-0.957	58.274	-0.031	-0.031	0.000	0.000	0.000	0.000
432	A	486	ASP	-1	-0.920	-0.948	53.873	-0.040	-0.040	0.000	0.000	0.000	0.000
433	A	487	GLN	0	-0.060	-0.028	53.464	0.000	0.000	0.000	0.000	0.000	0.000
434	A	488	ALA	0	0.039	0.006	53.910	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	489	ALA	0	0.002	-0.008	53.145	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	490	LEU	0	0.006	0.009	47.574	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	491	TYR	0	0.049	0.002	49.251	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	492	ARG	1	0.872	0.939	50.071	0.048	0.048	0.000	0.000	0.000	0.000
439	A	493	LEU	0	-0.056	-0.022	45.735	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	494	SER	0	-0.005	0.003	45.481	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	495	GLY	0	0.009	0.004	46.356	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	496	ASP	-1	-0.839	-0.926	47.611	-0.048	-0.048	0.000	0.000	0.000	0.000
443	A	497	LYS	1	0.942	0.953	45.781	0.065	0.065	0.000	0.000	0.000	0.000
444	A	498	ASN	0	0.058	0.032	52.178	0.002	0.002	0.000	0.000	0.000	0.000
445	A	499	PRO	0	0.079	0.025	55.867	0.000	0.000	0.000	0.000	0.000	0.000
446	A	500	LEU	0	0.030	0.038	57.585	0.001	0.001	0.000	0.000	0.000	0.000
447	A	501	HIS	1	0.790	0.867	56.625	0.042	0.042	0.000	0.000	0.000	0.000
448	A	502	ILE	0	-0.047	-0.030	54.081	0.000	0.000	0.000	0.000	0.000	0.000
449	A	503	ASP	-1	-0.824	-0.916	58.017	-0.037	-0.037	0.000	0.000	0.000	0.000
450	A	504	PRO	0	-0.007	-0.012	60.087	0.000	0.000	0.000	0.000	0.000	0.000
451	A	505	GLN	0	-0.019	-0.013	62.889	0.002	0.002	0.000	0.000	0.000	0.000
452	A	506	MET	0	0.033	0.013	60.085	0.001	0.001	0.000	0.000	0.000	0.000
453	A	507	ALA	0	0.000	-0.002	63.116	0.000	0.000	0.000	0.000	0.000	0.000
454	A	508	LEU	0	-0.027	-0.003	64.272	0.001	0.001	0.000	0.000	0.000	0.000
455	A	509	LEU	0	-0.046	-0.016	64.966	0.001	0.001	0.000	0.000	0.000	0.000
456	A	510	ALA	0	-0.025	0.000	64.200	0.000	0.000	0.000	0.000	0.000	0.000
457	A	511	GLY	0	-0.020	-0.002	66.349	0.000	0.000	0.000	0.000	0.000	0.000
458	A	512	PHE	0	-0.038	-0.029	65.205	0.001	0.001	0.000	0.000	0.000	0.000
459	A	513	LYS	1	0.949	0.972	68.075	0.026	0.026	0.000	0.000	0.000	0.000
460	A	514	THR	0	0.023	0.001	65.392	0.001	0.001	0.000	0.000	0.000	0.000
461	A	515	PRO	0	0.016	0.009	60.709	0.000	0.000	0.000	0.000	0.000	0.000
462	A	516	ILE	0	0.007	0.026	61.615	0.000	0.000	0.000	0.000	0.000	0.000
463	A	517	LEU	0	0.032	0.024	56.622	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	518	HIS	0	-0.065	-0.023	53.820	0.002	0.002	0.000	0.000	0.000	0.000
465	A	519	GLY	0	0.065	0.029	57.724	0.000	0.000	0.000	0.000	0.000	0.000
466	A	520	LEU	0	0.032	-0.001	53.452	0.001	0.001	0.000	0.000	0.000	0.000
467	A	521	CYS	0	-0.030	0.029	53.854	0.000	0.000	0.000	0.000	0.000	0.000
468	A	522	THR	0	0.056	0.016	55.432	0.000	0.000	0.000	0.000	0.000	0.000
469	A	523	LEU	0	0.017	0.031	55.017	0.001	0.001	0.000	0.000	0.000	0.000
470	A	524	GLY	0	0.030	0.010	53.879	0.000	0.000	0.000	0.000	0.000	0.000
471	A	525	PHE	0	0.023	-0.004	54.516	0.000	0.000	0.000	0.000	0.000	0.000
472	A	526	SER	0	-0.023	-0.029	56.620	0.001	0.001	0.000	0.000	0.000	0.000
473	A	527	VAL	0	0.019	0.007	53.619	0.001	0.001	0.000	0.000	0.000	0.000
474	A	528	ARG	1	0.885	0.955	51.666	0.041	0.041	0.000	0.000	0.000	0.000
475	A	529	ALA	0	-0.043	-0.003	54.871	0.001	0.001	0.000	0.000	0.000	0.000
476	A	530	VAL	0	0.011	-0.006	57.482	0.001	0.001	0.000	0.000	0.000	0.000
477	A	531	LEU	0	-0.011	-0.007	51.189	0.001	0.001	0.000	0.000	0.000	0.000
478	A	532	ALA	0	0.016	0.020	55.019	0.000	0.000	0.000	0.000	0.000	0.000
479	A	533	GLN	0	-0.048	-0.011	55.870	0.000	0.000	0.000	0.000	0.000	0.000
480	A	534	PHE	0	-0.041	-0.047	58.203	0.001	0.001	0.000	0.000	0.000	0.000
481	A	535	ALA	0	0.009	0.015	53.933	0.000	0.000	0.000	0.000	0.000	0.000
482	A	536	ASP	-1	-0.811	-0.884	53.001	-0.036	-0.036	0.000	0.000	0.000	0.000
483	A	537	ASN	0	-0.058	-0.055	50.446	0.000	0.000	0.000	0.000	0.000	0.000
484	A	538	ASN	0	-0.005	0.000	48.422	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	539	PRO	0	0.054	0.022	46.020	0.001	0.001	0.000	0.000	0.000	0.000
486	A	540	ALA	0	0.057	0.037	46.163	0.000	0.000	0.000	0.000	0.000	0.000
487	A	541	LEU	0	-0.044	-0.024	48.035	0.001	0.001	0.000	0.000	0.000	0.000
488	A	542	PHE	0	0.004	0.004	50.904	0.002	0.002	0.000	0.000	0.000	0.000
489	A	543	LYS	1	0.858	0.935	51.361	0.045	0.045	0.000	0.000	0.000	0.000
490	A	544	ALA	0	0.024	0.005	53.277	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	545	VAL	0	-0.010	0.007	55.070	0.001	0.001	0.000	0.000	0.000	0.000
492	A	546	LYS	1	0.869	0.944	57.452	0.035	0.035	0.000	0.000	0.000	0.000
493	A	547	VAL	0	-0.007	-0.005	60.182	0.001	0.001	0.000	0.000	0.000	0.000
494	A	548	ARG	1	1.016	1.024	62.201	0.029	0.029	0.000	0.000	0.000	0.000
495	A	549	PHE	0	-0.022	-0.020	58.304	0.000	0.000	0.000	0.000	0.000	0.000
496	A	550	SER	0	-0.065	-0.058	64.281	0.000	0.000	0.000	0.000	0.000	0.000
497	A	551	GLY	0	0.005	-0.002	66.509	0.001	0.001	0.000	0.000	0.000	0.000
498	A	552	PRO	0	-0.036	0.001	65.131	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	553	VAL	0	0.042	0.019	62.233	0.001	0.001	0.000	0.000	0.000	0.000
500	A	554	ILE	0	-0.017	-0.004	63.273	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	555	PRO	0	-0.009	-0.006	59.014	0.000	0.000	0.000	0.000	0.000	0.000
502	A	556	GLY	0	0.046	0.029	60.875	0.001	0.001	0.000	0.000	0.000	0.000
503	A	557	GLN	0	-0.028	0.001	62.286	0.001	0.001	0.000	0.000	0.000	0.000
504	A	558	THR	0	-0.027	-0.018	62.881	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	559	LEU	0	-0.008	0.006	60.261	0.001	0.001	0.000	0.000	0.000	0.000
506	A	560	ARG	1	0.865	0.897	64.070	0.025	0.025	0.000	0.000	0.000	0.000
507	A	561	VAL	0	-0.031	-0.008	60.961	0.000	0.000	0.000	0.000	0.000	0.000
508	A	562	ASP	-1	-0.772	-0.865	64.369	-0.025	-0.025	0.000	0.000	0.000	0.000
509	A	563	LEU	0	0.015	-0.008	61.514	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	564	TRP	0	-0.048	-0.032	65.821	0.001	0.001	0.000	0.000	0.000	0.000
511	A	565	LYS	1	0.943	0.971	62.610	0.027	0.027	0.000	0.000	0.000	0.000
512	A	566	GLN	0	-0.063	-0.044	65.531	0.002	0.002	0.000	0.000	0.000	0.000
513	A	567	GLY	0	0.003	0.009	64.873	0.000	0.000	0.000	0.000	0.000	0.000
514	A	568	THR	0	0.022	-0.003	59.317	0.000	0.000	0.000	0.000	0.000	0.000
515	A	569	ARG	1	0.906	0.980	60.497	0.031	0.031	0.000	0.000	0.000	0.000
516	A	570	ILE	0	-0.012	-0.001	60.444	0.001	0.001	0.000	0.000	0.000	0.000
517	A	571	ASN	0	0.015	-0.004	62.782	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	572	PHE	0	-0.006	-0.015	60.256	0.000	0.000	0.000	0.000	0.000	0.000
519	A	573	ARG	1	0.885	0.966	65.199	0.025	0.025	0.000	0.000	0.000	0.000
520	A	574	THR	0	0.005	-0.006	62.238	0.000	0.000	0.000	0.000	0.000	0.000
521	A	575	VAL	0	-0.007	0.004	65.494	0.000	0.000	0.000	0.000	0.000	0.000
522	A	576	VAL	0	0.024	0.023	66.005	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	577	VAL	0	-0.036	-0.037	67.373	0.001	0.001	0.000	0.000	0.000	0.000
524	A	578	GLU	-1	-0.795	-0.906	67.812	-0.026	-0.026	0.000	0.000	0.000	0.000
525	A	579	THR	0	-0.050	-0.015	70.780	0.001	0.001	0.000	0.000	0.000	0.000
526	A	580	GLY	0	0.031	0.023	72.149	0.001	0.001	0.000	0.000	0.000	0.000
527	A	581	LYS	1	0.913	0.952	71.246	0.026	0.026	0.000	0.000	0.000	0.000
528	A	582	GLU	-1	-0.859	-0.929	69.283	-0.027	-0.027	0.000	0.000	0.000	0.000
529	A	583	VAL	0	-0.044	-0.018	64.591	0.000	0.000	0.000	0.000	0.000	0.000
530	A	584	ILE	0	-0.012	0.010	61.622	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	585	SER	0	-0.017	-0.027	65.214	0.001	0.001	0.000	0.000	0.000	0.000
532	A	586	GLY	0	-0.032	-0.016	66.327	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	587	ALA	0	0.045	0.030	62.857	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	588	TYR	0	-0.022	-0.023	60.829	0.001	0.001	0.000	0.000	0.000	0.000
535	A	589	VAL	0	0.012	0.009	56.692	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	590	ASP	-1	-0.869	-0.918	57.902	-0.034	-0.034	0.000	0.000	0.000	0.000
537	A	591	LEU	0	-0.015	-0.015	55.531	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	592	LYS	1	0.904	0.948	49.262	0.050	0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LEU)