FMO DATABASE

FMODB ID: 49LQN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9115325.523076
FMO2-HF: Nuclear repulsion	8912315.162011
FMO2-HF: Total energy	-203010.361065
FMO2-MP2: Total energy	-203604.570452

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.
-4.229	0.874	0.866	-2.247	-3.722	0

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 : -0.018 / q_NPA : -0.011

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	-0.037	-0.042	3.807	-3.592	-0.834	-0.039	-1.375	-1.343	0.003
4	A	11	ASP	-1	-0.851	-0.926	7.114	1.502	1.502	0.000	0.000	0.000	0.000
5	A	12	GLY	0	-0.010	-0.011	9.225	-0.125	-0.125	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.781	0.889	9.176	0.093	0.093	0.000	0.000	0.000	0.000
7	A	14	VAL	0	0.003	0.000	12.556	0.044	0.044	0.000	0.000	0.000	0.000
8	A	15	ALA	0	0.000	0.007	12.876	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	16	VAL	0	0.008	0.006	15.020	0.037	0.037	0.000	0.000	0.000	0.000
10	A	17	VAL	0	-0.001	0.007	15.945	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	18	THR	0	0.078	0.032	18.762	0.020	0.020	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.048	0.018	21.623	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	20	ALA	0	-0.024	-0.009	20.031	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.037	0.027	21.448	0.010	0.010	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.007	-0.015	23.520	0.010	0.010	0.000	0.000	0.000	0.000
16	A	23	GLY	0	0.001	0.001	22.286	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.017	-0.002	18.219	0.005	0.005	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.078	0.037	17.698	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.821	0.905	17.893	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.849	-0.924	14.832	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	28	TYR	0	-0.007	-0.011	13.516	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	29	ALA	0	-0.002	0.002	13.297	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.036	0.014	14.389	0.016	0.016	0.000	0.000	0.000	0.000
24	A	31	LEU	0	0.002	0.024	7.713	0.054	0.054	0.000	0.000	0.000	0.000
25	A	32	PHE	0	-0.015	-0.024	9.082	0.006	0.006	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.017	0.014	10.351	0.041	0.041	0.000	0.000	0.000	0.000
27	A	34	GLU	-1	-0.975	-0.983	9.709	0.399	0.399	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.777	0.890	2.359	-0.579	0.513	0.849	-0.553	-1.389	-0.001
29	A	36	GLY	0	0.064	0.020	6.964	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.004	0.022	9.465	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.948	0.986	11.331	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.022	-0.018	14.025	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	40	VAL	0	0.013	0.012	16.589	0.027	0.027	0.000	0.000	0.000	0.000
34	A	41	VAL	0	-0.036	-0.021	19.139	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	42	ASN	0	-0.106	-0.111	21.259	0.000	0.000	0.000	0.000	0.000	0.000
36	A	57	ALA	0	0.003	-0.017	27.861	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	58	ALA	0	0.038	0.022	25.118	0.001	0.001	0.000	0.000	0.000	0.000
38	A	59	ASP	-1	-0.883	-0.954	24.822	0.020	0.020	0.000	0.000	0.000	0.000
39	A	60	ILE	0	-0.025	-0.014	25.564	0.009	0.009	0.000	0.000	0.000	0.000
40	A	61	VAL	0	0.023	0.020	20.217	0.007	0.007	0.000	0.000	0.000	0.000
41	A	62	VAL	0	-0.020	-0.005	21.224	0.012	0.012	0.000	0.000	0.000	0.000
42	A	63	ASP	-1	-0.950	-0.980	21.968	0.100	0.100	0.000	0.000	0.000	0.000
43	A	64	GLU	-1	-0.820	-0.894	20.945	0.042	0.042	0.000	0.000	0.000	0.000
44	A	65	ILE	0	-0.020	-0.014	16.635	0.015	0.015	0.000	0.000	0.000	0.000
45	A	66	ARG	1	0.893	0.962	17.930	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.921	0.971	19.957	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.044	-0.022	16.344	0.013	0.013	0.000	0.000	0.000	0.000
48	A	69	GLY	0	-0.021	0.007	16.012	0.044	0.044	0.000	0.000	0.000	0.000
49	A	70	GLY	0	0.034	0.014	15.020	0.062	0.062	0.000	0.000	0.000	0.000
50	A	71	GLU	-1	-0.957	-0.982	15.854	0.156	0.156	0.000	0.000	0.000	0.000
51	A	72	ALA	0	0.010	-0.015	16.884	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	73	VAL	0	-0.049	-0.023	19.465	0.011	0.011	0.000	0.000	0.000	0.000
53	A	74	ALA	0	0.059	0.025	22.359	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	75	ASP	-1	-0.734	-0.863	24.642	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	76	TYR	0	-0.008	0.044	26.522	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	77	ASN	0	-0.034	-0.016	28.514	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	78	SER	0	0.021	0.011	28.860	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	79	VAL	0	0.045	0.006	26.113	0.000	0.000	0.000	0.000	0.000	0.000
59	A	80	ILE	0	-0.020	-0.007	28.780	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.883	-0.923	31.522	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	82	GLY	0	0.070	0.011	27.762	0.003	0.003	0.000	0.000	0.000	0.000
62	A	83	ALA	0	-0.025	-0.019	27.093	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	84	LYS	1	0.885	0.924	28.403	0.033	0.033	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.048	0.001	23.750	0.004	0.004	0.000	0.000	0.000	0.000
65	A	86	ILE	0	-0.075	-0.030	22.734	0.002	0.002	0.000	0.000	0.000	0.000
66	A	87	GLU	-1	-1.013	-0.993	23.590	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	98	ILE	0	-0.039	-0.023	9.923	0.009	0.009	0.000	0.000	0.000	0.000
68	A	99	LEU	0	-0.023	0.004	14.397	0.049	0.049	0.000	0.000	0.000	0.000
69	A	100	VAL	0	0.028	0.002	14.417	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	101	ASN	0	-0.030	-0.026	17.424	0.048	0.048	0.000	0.000	0.000	0.000
71	A	102	ASN	0	-0.045	-0.049	19.880	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	103	ALA	0	-0.028	0.009	21.850	0.009	0.009	0.000	0.000	0.000	0.000
73	A	104	GLY	0	0.022	0.001	25.275	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	105	ILE	0	-0.045	-0.018	28.099	0.008	0.008	0.000	0.000	0.000	0.000
75	A	106	LEU	0	0.034	0.029	31.143	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	107	ARG	1	0.826	0.884	33.838	0.052	0.052	0.000	0.000	0.000	0.000
77	A	108	ASP	-1	-0.780	-0.861	35.176	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	109	ARG	1	0.823	0.927	38.089	0.053	0.053	0.000	0.000	0.000	0.000
79	A	110	SER	0	0.032	-0.001	40.869	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	111	LEU	0	0.039	0.021	42.925	0.000	0.000	0.000	0.000	0.000	0.000
81	A	112	VAL	0	0.030	-0.002	44.071	0.001	0.001	0.000	0.000	0.000	0.000
82	A	113	LYS	1	0.924	0.958	45.922	0.041	0.041	0.000	0.000	0.000	0.000
83	A	114	THR	0	0.025	0.025	41.693	0.000	0.000	0.000	0.000	0.000	0.000
84	A	115	SER	0	-0.041	-0.031	43.852	0.000	0.000	0.000	0.000	0.000	0.000
85	A	116	GLU	-1	-0.843	-0.935	43.474	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	117	GLN	0	0.024	0.012	41.414	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	118	ASP	-1	-0.777	-0.865	40.074	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	119	TRP	0	0.047	0.028	38.023	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	120	ASN	0	-0.005	-0.017	37.724	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	121	LEU	0	0.007	0.011	35.732	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	122	VAL	0	-0.015	0.002	32.953	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	123	ASN	0	0.025	-0.008	32.657	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	124	ASP	-1	-0.801	-0.882	32.966	-0.066	-0.066	0.000	0.000	0.000	0.000
94	A	125	VAL	0	0.001	0.003	29.076	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	126	HIS	0	0.021	0.016	28.011	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	127	LEU	0	0.016	0.025	27.769	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	128	LYS	1	0.842	0.899	29.202	0.060	0.060	0.000	0.000	0.000	0.000
98	A	129	GLY	0	0.023	0.015	29.018	0.000	0.000	0.000	0.000	0.000	0.000
99	A	130	SER	0	0.028	-0.001	24.854	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	131	PHE	0	-0.023	-0.005	25.407	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	132	LYS	1	0.881	0.939	27.333	0.070	0.070	0.000	0.000	0.000	0.000
102	A	133	CYS	0	-0.010	0.006	23.894	0.007	0.007	0.000	0.000	0.000	0.000
103	A	134	THR	0	0.031	0.005	22.572	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	135	GLN	0	-0.027	-0.004	23.832	0.003	0.003	0.000	0.000	0.000	0.000
105	A	136	ALA	0	-0.013	-0.010	26.302	0.002	0.002	0.000	0.000	0.000	0.000
106	A	137	ALA	0	0.058	0.037	20.960	0.008	0.008	0.000	0.000	0.000	0.000
107	A	138	PHE	0	0.026	0.008	22.138	0.001	0.001	0.000	0.000	0.000	0.000
108	A	139	PRO	0	-0.024	-0.014	22.807	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	140	TYR	0	-0.013	-0.013	21.834	0.003	0.003	0.000	0.000	0.000	0.000
110	A	141	MET	0	-0.001	0.030	16.977	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.889	0.947	19.365	0.123	0.123	0.000	0.000	0.000	0.000
112	A	143	LYS	1	0.905	0.946	21.927	0.059	0.059	0.000	0.000	0.000	0.000
113	A	144	GLN	0	-0.037	-0.007	17.244	0.023	0.023	0.000	0.000	0.000	0.000
114	A	145	ASN	0	-0.050	-0.023	18.421	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	146	TYR	0	0.057	0.028	10.062	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	147	GLY	0	0.028	0.006	15.139	0.037	0.037	0.000	0.000	0.000	0.000
117	A	148	ARG	1	0.796	0.926	10.496	0.593	0.593	0.000	0.000	0.000	0.000
118	A	149	ILE	0	0.034	0.011	14.404	0.032	0.032	0.000	0.000	0.000	0.000
119	A	150	ILE	0	0.026	0.016	13.650	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	151	MET	0	-0.006	0.012	17.473	0.035	0.035	0.000	0.000	0.000	0.000
121	A	152	THR	0	0.017	0.006	19.824	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	153	SER	0	0.018	-0.011	21.676	0.023	0.023	0.000	0.000	0.000	0.000
123	A	154	SER	0	0.010	-0.033	23.613	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	155	ASN	0	0.077	0.015	24.681	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	156	SER	0	-0.016	0.008	27.038	0.004	0.004	0.000	0.000	0.000	0.000
126	A	157	GLY	0	-0.020	-0.018	28.849	0.007	0.007	0.000	0.000	0.000	0.000
127	A	158	ILE	0	-0.037	-0.030	24.329	0.003	0.003	0.000	0.000	0.000	0.000
128	A	159	TYR	0	-0.041	-0.019	26.059	0.003	0.003	0.000	0.000	0.000	0.000
129	A	160	GLY	0	0.006	0.030	31.737	0.007	0.007	0.000	0.000	0.000	0.000
130	A	161	ASN	0	-0.020	-0.046	33.398	0.000	0.000	0.000	0.000	0.000	0.000
131	A	162	PHE	0	-0.007	-0.004	35.411	0.003	0.003	0.000	0.000	0.000	0.000
132	A	163	GLY	0	-0.036	-0.014	37.946	0.000	0.000	0.000	0.000	0.000	0.000
133	A	164	GLN	0	0.064	0.020	32.589	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	165	VAL	0	0.018	0.008	35.660	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	166	ASN	0	-0.026	-0.027	36.303	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	167	TYR	0	0.049	0.018	27.900	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	168	THR	0	-0.009	-0.013	31.397	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	169	ALA	0	0.020	0.015	32.020	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	170	ALA	0	-0.021	-0.010	31.249	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	171	LYS	1	0.799	0.895	25.093	0.131	0.131	0.000	0.000	0.000	0.000
141	A	172	MET	0	0.053	0.070	27.033	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	173	GLY	0	-0.012	0.000	28.891	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	174	LEU	0	-0.053	-0.035	24.870	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	175	ILE	0	0.016	0.025	24.278	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	176	GLY	0	0.000	0.010	25.461	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	177	LEU	0	-0.024	-0.014	24.754	0.001	0.001	0.000	0.000	0.000	0.000
147	A	178	ALA	0	0.038	0.000	21.572	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	179	ASN	0	0.021	0.033	22.929	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	180	THR	0	-0.003	0.007	24.811	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	181	VAL	0	-0.032	-0.020	21.863	0.000	0.000	0.000	0.000	0.000	0.000
151	A	182	ALA	0	0.009	0.008	20.714	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	183	ILE	0	0.007	0.005	21.651	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	184	GLU	-1	-0.942	-0.971	24.401	-0.120	-0.120	0.000	0.000	0.000	0.000
154	A	185	GLY	0	-0.017	-0.006	21.488	0.013	0.013	0.000	0.000	0.000	0.000
155	A	186	ALA	0	0.029	0.018	19.935	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	187	ARG	1	0.920	0.948	19.783	0.121	0.121	0.000	0.000	0.000	0.000
157	A	188	ASN	0	-0.036	-0.008	20.607	0.013	0.013	0.000	0.000	0.000	0.000
158	A	189	ASN	0	0.024	0.015	13.175	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	190	VAL	0	-0.017	0.007	15.977	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	191	LEU	0	-0.014	-0.002	13.245	0.022	0.022	0.000	0.000	0.000	0.000
161	A	192	CYS	0	-0.061	-0.024	16.640	0.005	0.005	0.000	0.000	0.000	0.000
162	A	193	ASN	0	0.027	0.003	13.595	0.038	0.038	0.000	0.000	0.000	0.000
163	A	194	VAL	0	0.005	-0.009	17.076	0.025	0.025	0.000	0.000	0.000	0.000
164	A	195	ILE	0	0.002	0.017	14.652	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	196	VAL	0	-0.026	-0.022	17.875	0.033	0.033	0.000	0.000	0.000	0.000
166	A	197	PRO	0	0.016	0.012	19.575	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	198	THR	0	0.038	-0.001	20.776	0.019	0.019	0.000	0.000	0.000	0.000
168	A	199	ALA	0	-0.018	-0.016	20.903	0.014	0.014	0.000	0.000	0.000	0.000
169	A	200	ALA	0	-0.055	-0.025	22.711	0.015	0.015	0.000	0.000	0.000	0.000
170	A	201	SER	0	-0.011	-0.002	24.803	0.002	0.002	0.000	0.000	0.000	0.000
171	A	202	ARG	1	0.850	0.925	24.624	0.099	0.099	0.000	0.000	0.000	0.000
172	A	203	MET	0	0.039	0.025	29.454	0.001	0.001	0.000	0.000	0.000	0.000
173	A	204	THR	0	-0.023	-0.016	32.111	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	205	GLU	-1	-0.979	-0.954	34.524	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	206	GLY	0	-0.008	-0.014	34.947	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	207	ILE	0	0.024	-0.007	35.149	0.000	0.000	0.000	0.000	0.000	0.000
177	A	208	LEU	0	-0.021	-0.009	28.856	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	209	PRO	0	0.046	0.011	30.569	0.004	0.004	0.000	0.000	0.000	0.000
179	A	210	ASP	-1	-0.850	-0.925	29.725	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	211	ILE	0	-0.018	-0.010	25.224	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	212	LEU	0	0.031	0.018	24.958	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	213	PHE	0	-0.002	-0.011	25.227	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	214	ASN	0	-0.016	-0.021	25.344	0.001	0.001	0.000	0.000	0.000	0.000
184	A	215	GLU	-1	-0.793	-0.881	20.097	-0.090	-0.090	0.000	0.000	0.000	0.000
185	A	216	LEU	0	-0.046	0.001	20.648	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	217	LYS	1	0.808	0.884	18.928	0.089	0.089	0.000	0.000	0.000	0.000
187	A	218	PRO	0	0.013	-0.003	18.863	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	219	LYS	1	0.909	0.929	14.106	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	220	LEU	0	-0.027	-0.009	13.963	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	221	ILE	0	-0.019	0.007	13.795	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	222	ALA	0	-0.008	-0.009	12.615	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	223	PRO	0	0.043	0.010	7.904	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	224	VAL	0	0.023	0.033	8.282	-0.168	-0.168	0.000	0.000	0.000	0.000
194	A	225	VAL	0	0.005	0.000	10.085	-0.078	-0.078	0.000	0.000	0.000	0.000
195	A	226	ALA	0	0.041	0.014	7.545	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	227	TYR	0	-0.003	0.013	4.054	-0.198	-0.022	-0.001	-0.016	-0.159	0.000
197	A	228	LEU	0	0.011	-0.005	6.644	-0.078	-0.078	0.000	0.000	0.000	0.000
198	A	229	CYS	0	-0.084	-0.040	9.111	0.151	0.151	0.000	0.000	0.000	0.000
199	A	230	HIS	0	0.013	0.022	3.294	-1.428	-0.502	0.058	-0.289	-0.695	-0.002
200	A	231	GLU	-1	-0.849	-0.916	6.499	-0.163	-0.163	0.000	0.000	0.000	0.000
201	A	232	SER	0	-0.050	-0.043	4.131	0.001	0.152	-0.001	-0.014	-0.136	0.000
202	A	233	CYS	0	-0.069	0.010	6.322	0.210	0.210	0.000	0.000	0.000	0.000
203	A	234	GLU	-1	-0.877	-0.946	8.627	-0.456	-0.456	0.000	0.000	0.000	0.000
204	A	235	ASP	-1	-0.838	-0.892	11.704	-0.457	-0.457	0.000	0.000	0.000	0.000
205	A	236	ASN	0	0.012	-0.010	13.631	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	237	GLY	0	0.020	0.017	16.911	0.020	0.020	0.000	0.000	0.000	0.000
207	A	238	SER	0	-0.074	-0.064	15.544	0.037	0.037	0.000	0.000	0.000	0.000
208	A	239	TYR	0	-0.049	-0.048	17.992	0.013	0.013	0.000	0.000	0.000	0.000
209	A	240	ILE	0	-0.002	-0.005	13.708	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	241	GLU	-1	-0.795	-0.861	16.999	-0.178	-0.178	0.000	0.000	0.000	0.000
211	A	242	SER	0	-0.033	-0.039	15.413	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	243	ALA	0	-0.005	-0.032	17.500	0.024	0.024	0.000	0.000	0.000	0.000
213	A	244	ALA	0	-0.006	0.006	18.537	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	245	GLY	0	0.012	0.021	14.752	0.009	0.009	0.000	0.000	0.000	0.000
215	A	246	TRP	0	0.009	0.009	15.396	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	247	ALA	0	0.000	-0.010	13.951	0.000	0.000	0.000	0.000	0.000	0.000
217	A	248	THR	0	0.009	0.022	16.029	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	249	LYS	1	0.902	0.953	15.614	0.385	0.385	0.000	0.000	0.000	0.000
219	A	250	LEU	0	-0.009	0.011	18.620	0.022	0.022	0.000	0.000	0.000	0.000
220	A	251	HIS	0	-0.021	-0.027	21.636	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	252	MET	0	0.027	0.026	24.120	0.010	0.010	0.000	0.000	0.000	0.000
222	A	253	VAL	0	-0.013	-0.010	27.764	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	254	ARG	1	0.908	0.939	29.971	0.113	0.113	0.000	0.000	0.000	0.000
224	A	255	GLY	0	0.093	0.043	33.420	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	256	LYS	1	0.865	0.923	36.367	0.078	0.078	0.000	0.000	0.000	0.000
226	A	257	GLY	0	0.005	0.012	38.552	0.001	0.001	0.000	0.000	0.000	0.000
227	A	258	ALA	0	-0.009	-0.018	41.234	0.001	0.001	0.000	0.000	0.000	0.000
228	A	259	VAL	0	0.012	0.019	44.920	0.000	0.000	0.000	0.000	0.000	0.000
229	A	260	LEU	0	-0.020	-0.026	46.605	0.001	0.001	0.000	0.000	0.000	0.000
230	A	261	ARG	1	0.863	0.921	50.040	0.053	0.053	0.000	0.000	0.000	0.000
231	A	262	PRO	0	0.010	0.019	52.695	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	263	SER	0	0.031	-0.012	54.676	0.000	0.000	0.000	0.000	0.000	0.000
233	A	264	LEU	0	-0.011	-0.026	50.982	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	265	ASP	-1	-0.918	-0.945	54.765	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	266	ASP	-1	-0.863	-0.889	56.703	-0.042	-0.042	0.000	0.000	0.000	0.000
236	A	267	PRO	0	-0.039	-0.023	56.045	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	268	VAL	0	0.006	-0.001	50.931	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	269	THR	0	-0.041	-0.039	54.205	0.000	0.000	0.000	0.000	0.000	0.000
239	A	270	ILE	0	0.036	0.003	53.640	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	271	GLU	-1	-0.873	-0.938	53.978	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	272	TYR	0	0.030	0.030	51.344	0.000	0.000	0.000	0.000	0.000	0.000
242	A	273	VAL	0	0.013	-0.003	48.554	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	274	LYS	1	0.914	0.955	49.820	0.044	0.044	0.000	0.000	0.000	0.000
244	A	275	ASP	-1	-0.975	-0.982	51.354	-0.050	-0.050	0.000	0.000	0.000	0.000
245	A	276	VAL	0	0.049	0.034	47.974	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	277	TRP	0	0.004	0.001	44.116	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	278	SER	0	-0.034	-0.021	45.323	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	279	ASN	0	0.008	0.002	44.292	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	280	VAL	0	-0.038	-0.004	42.647	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	281	THR	0	-0.073	-0.049	40.570	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	282	ASP	-1	-0.821	-0.856	40.059	-0.089	-0.089	0.000	0.000	0.000	0.000
252	A	283	MET	0	-0.074	-0.050	33.673	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	284	SER	0	-0.087	-0.067	35.114	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	285	LYS	1	0.911	0.947	35.516	0.080	0.080	0.000	0.000	0.000	0.000
255	A	286	ALA	0	-0.053	-0.015	32.618	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	287	LYS	1	0.906	0.940	30.313	0.116	0.116	0.000	0.000	0.000	0.000
257	A	288	HIS	1	0.868	0.937	24.050	0.199	0.199	0.000	0.000	0.000	0.000
258	A	289	LEU	0	0.004	0.014	28.095	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	290	GLY	0	-0.050	-0.031	25.387	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	291	ALA	0	0.000	-0.003	25.860	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	292	ILE	0	0.036	0.003	28.439	0.006	0.006	0.000	0.000	0.000	0.000
262	A	293	ALA	0	0.020	0.010	31.809	0.007	0.007	0.000	0.000	0.000	0.000
263	A	294	GLU	-1	-0.771	-0.873	28.358	-0.154	-0.154	0.000	0.000	0.000	0.000
264	A	295	ALA	0	-0.034	-0.027	32.837	0.006	0.006	0.000	0.000	0.000	0.000
265	A	296	SER	0	-0.054	-0.046	34.547	0.007	0.007	0.000	0.000	0.000	0.000
266	A	297	GLY	0	-0.011	-0.005	36.328	0.005	0.005	0.000	0.000	0.000	0.000
267	A	298	THR	0	0.037	0.036	36.116	0.003	0.003	0.000	0.000	0.000	0.000
268	A	299	LEU	0	-0.029	-0.014	38.826	0.003	0.003	0.000	0.000	0.000	0.000
269	A	300	LEU	0	-0.010	0.007	41.958	0.003	0.003	0.000	0.000	0.000	0.000
270	A	301	GLU	-1	-0.821	-0.913	38.780	-0.088	-0.088	0.000	0.000	0.000	0.000
271	A	302	VAL	0	-0.046	-0.021	42.354	0.003	0.003	0.000	0.000	0.000	0.000
272	A	303	LEU	0	-0.034	-0.017	44.950	0.003	0.003	0.000	0.000	0.000	0.000
273	A	304	GLU	-1	-0.894	-0.960	45.570	-0.063	-0.063	0.000	0.000	0.000	0.000
274	A	305	LYS	1	0.879	0.924	42.492	0.079	0.079	0.000	0.000	0.000	0.000
275	A	306	LEU	0	-0.060	-0.016	48.546	0.002	0.002	0.000	0.000	0.000	0.000
276	A	307	LYS	1	0.815	0.889	50.866	0.052	0.052	0.000	0.000	0.000	0.000
277	A	308	GLU	-1	-0.908	-0.928	51.512	-0.050	-0.050	0.000	0.000	0.000	0.000
278	A	309	GLY	0	-0.035	-0.017	52.820	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	310	GLY	0	0.036	0.015	53.888	0.001	0.001	0.000	0.000	0.000	0.000
280	A	311	GLY	0	0.009	0.005	53.061	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	312	ASP	-1	-0.911	-0.929	54.375	-0.046	-0.046	0.000	0.000	0.000	0.000
282	A	313	ALA	0	-0.016	-0.004	52.231	0.001	0.001	0.000	0.000	0.000	0.000
283	A	314	ILE	0	-0.021	-0.006	49.843	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	315	GLU	-1	-0.786	-0.891	44.154	-0.075	-0.075	0.000	0.000	0.000	0.000
285	A	316	ASP	-1	-0.879	-0.935	43.371	-0.076	-0.076	0.000	0.000	0.000	0.000
286	A	317	ALA	0	-0.046	-0.013	39.029	0.000	0.000	0.000	0.000	0.000	0.000
287	A	318	PHE	0	-0.018	-0.011	40.508	0.002	0.002	0.000	0.000	0.000	0.000
288	A	319	GLU	-1	-0.882	-0.920	33.888	-0.116	-0.116	0.000	0.000	0.000	0.000
289	A	320	PHE	0	-0.053	-0.026	36.782	0.005	0.005	0.000	0.000	0.000	0.000
290	A	321	ASN	0	0.068	0.022	31.466	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	322	SER	0	0.083	0.027	35.010	0.004	0.004	0.000	0.000	0.000	0.000
292	A	323	LYS	1	0.904	0.954	36.206	0.091	0.091	0.000	0.000	0.000	0.000
293	A	324	GLU	-1	-0.779	-0.886	37.655	-0.082	-0.082	0.000	0.000	0.000	0.000
294	A	325	LEU	0	-0.027	0.010	39.147	0.005	0.005	0.000	0.000	0.000	0.000
295	A	326	ILE	0	0.023	0.013	38.954	0.004	0.004	0.000	0.000	0.000	0.000
296	A	327	THR	0	-0.054	-0.044	41.756	0.004	0.004	0.000	0.000	0.000	0.000
297	A	328	TYR	0	-0.003	-0.004	44.234	0.004	0.004	0.000	0.000	0.000	0.000
298	A	329	ALA	0	0.001	-0.007	45.730	0.003	0.003	0.000	0.000	0.000	0.000
299	A	330	LEU	0	-0.010	-0.002	44.915	0.003	0.003	0.000	0.000	0.000	0.000
300	A	331	GLY	0	0.017	0.018	48.385	0.002	0.002	0.000	0.000	0.000	0.000
301	A	332	ILE	0	-0.095	-0.038	50.227	0.002	0.002	0.000	0.000	0.000	0.000
302	A	333	GLY	0	0.000	-0.008	52.003	0.001	0.001	0.000	0.000	0.000	0.000
303	A	334	ALA	0	-0.048	-0.010	48.841	0.002	0.002	0.000	0.000	0.000	0.000
304	A	335	SER	0	-0.016	-0.026	49.933	0.000	0.000	0.000	0.000	0.000	0.000
305	A	336	VAL	0	0.077	0.024	45.543	0.001	0.001	0.000	0.000	0.000	0.000
306	A	337	LYS	1	0.913	0.974	48.644	0.035	0.035	0.000	0.000	0.000	0.000
307	A	338	ASN	0	-0.072	-0.047	51.416	0.003	0.003	0.000	0.000	0.000	0.000
308	A	339	ALA	0	0.065	0.023	49.300	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	340	LYS	1	0.811	0.896	48.278	0.037	0.037	0.000	0.000	0.000	0.000
310	A	341	ASP	-1	-0.712	-0.856	48.513	-0.044	-0.044	0.000	0.000	0.000	0.000
311	A	342	MET	0	0.008	0.021	43.109	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	343	ARG	1	0.858	0.929	42.854	0.046	0.046	0.000	0.000	0.000	0.000
313	A	344	PHE	0	-0.052	-0.035	42.709	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	345	LEU	0	-0.070	-0.049	43.396	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	346	TYR	0	-0.005	0.005	36.048	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	347	GLU	-1	-0.838	-0.937	34.285	-0.080	-0.080	0.000	0.000	0.000	0.000
317	A	348	ASN	0	-0.085	-0.039	32.911	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	349	ASP	-1	-0.923	-0.952	35.577	-0.056	-0.056	0.000	0.000	0.000	0.000
319	A	350	ALA	0	0.009	-0.007	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	351	ASP	-1	-0.889	-0.921	38.784	-0.054	-0.054	0.000	0.000	0.000	0.000
321	A	352	PHE	0	-0.076	-0.032	37.367	0.000	0.000	0.000	0.000	0.000	0.000
322	A	353	ALA	0	0.015	0.004	39.835	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	354	ALA	0	0.037	0.021	42.035	0.001	0.001	0.000	0.000	0.000	0.000
324	A	355	ILE	0	-0.013	-0.006	43.844	0.002	0.002	0.000	0.000	0.000	0.000
325	A	356	PRO	0	0.041	0.014	47.244	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	357	THR	0	0.021	0.006	48.281	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	358	PHE	0	0.020	0.017	41.936	0.001	0.001	0.000	0.000	0.000	0.000
328	A	359	PHE	0	0.021	-0.004	41.887	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	360	VAL	0	0.000	0.003	47.183	0.000	0.000	0.000	0.000	0.000	0.000
330	A	361	LEU	0	-0.043	-0.021	45.932	0.001	0.001	0.000	0.000	0.000	0.000
331	A	362	PRO	0	0.006	0.023	44.321	0.000	0.000	0.000	0.000	0.000	0.000
332	A	363	GLY	0	0.049	0.016	46.517	0.000	0.000	0.000	0.000	0.000	0.000
333	A	364	LEU	0	-0.034	-0.014	49.942	0.001	0.001	0.000	0.000	0.000	0.000
334	A	365	LEU	0	0.005	-0.017	45.878	0.001	0.001	0.000	0.000	0.000	0.000
335	A	366	LEU	0	0.011	0.024	47.633	0.001	0.001	0.000	0.000	0.000	0.000
336	A	367	GLN	0	-0.021	0.000	49.458	0.003	0.003	0.000	0.000	0.000	0.000
337	A	368	MET	0	-0.061	-0.017	52.080	0.001	0.001	0.000	0.000	0.000	0.000
338	A	369	SER	0	-0.092	-0.039	49.528	0.000	0.000	0.000	0.000	0.000	0.000
339	A	370	THR	0	-0.036	-0.030	51.520	0.000	0.000	0.000	0.000	0.000	0.000
340	A	371	ASP	-1	-0.927	-0.953	53.969	-0.041	-0.041	0.000	0.000	0.000	0.000
341	A	372	LYS	1	0.946	0.982	53.561	0.050	0.050	0.000	0.000	0.000	0.000
342	A	388	ILE	0	0.010	-0.004	59.863	0.001	0.001	0.000	0.000	0.000	0.000
343	A	389	LEU	0	-0.014	0.003	61.882	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	390	HIS	0	0.008	-0.008	56.785	0.001	0.001	0.000	0.000	0.000	0.000
345	A	391	GLY	0	0.020	0.013	61.421	0.001	0.001	0.000	0.000	0.000	0.000
346	A	392	GLU	-1	-0.878	-0.954	62.339	-0.032	-0.032	0.000	0.000	0.000	0.000
347	A	393	GLN	0	-0.044	-0.021	55.276	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	394	TYR	0	-0.057	-0.037	56.537	0.002	0.002	0.000	0.000	0.000	0.000
349	A	395	LEU	0	-0.032	-0.005	50.407	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	396	GLU	-1	-0.806	-0.887	53.138	-0.044	-0.044	0.000	0.000	0.000	0.000
351	A	397	ILE	0	0.007	0.013	47.516	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	398	VAL	0	-0.050	-0.035	47.784	0.003	0.003	0.000	0.000	0.000	0.000
353	A	399	ASP	-1	-0.821	-0.889	44.472	-0.064	-0.064	0.000	0.000	0.000	0.000
354	A	400	ASP	-1	-0.963	-0.969	42.465	-0.060	-0.060	0.000	0.000	0.000	0.000
355	A	401	LEU	0	-0.032	-0.024	42.548	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	402	PRO	0	-0.007	0.014	37.360	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	403	THR	0	0.000	-0.025	36.108	0.002	0.002	0.000	0.000	0.000	0.000
358	A	404	SER	0	-0.063	-0.030	33.606	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	405	GLY	0	0.014	0.017	34.129	0.001	0.001	0.000	0.000	0.000	0.000
360	A	406	THR	0	-0.032	-0.040	34.429	0.001	0.001	0.000	0.000	0.000	0.000
361	A	407	LEU	0	-0.051	-0.019	36.597	0.000	0.000	0.000	0.000	0.000	0.000
362	A	408	LEU	0	0.023	0.011	40.111	0.000	0.000	0.000	0.000	0.000	0.000
363	A	409	THR	0	-0.015	-0.001	42.126	0.003	0.003	0.000	0.000	0.000	0.000
364	A	410	ASN	0	0.064	0.035	45.839	0.000	0.000	0.000	0.000	0.000	0.000
365	A	411	GLY	0	0.056	0.031	48.958	0.001	0.001	0.000	0.000	0.000	0.000
366	A	412	LYS	1	0.844	0.913	52.458	0.045	0.045	0.000	0.000	0.000	0.000
367	A	413	VAL	0	0.026	0.016	55.755	0.000	0.000	0.000	0.000	0.000	0.000
368	A	414	PHE	0	-0.077	-0.046	59.315	0.000	0.000	0.000	0.000	0.000	0.000
369	A	415	ASP	-1	-0.770	-0.913	60.943	-0.032	-0.032	0.000	0.000	0.000	0.000
370	A	416	VAL	0	-0.012	0.002	64.437	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	417	MET	0	-0.041	-0.001	66.874	0.001	0.001	0.000	0.000	0.000	0.000
372	A	418	ASP	-1	-0.885	-0.944	70.142	-0.028	-0.028	0.000	0.000	0.000	0.000
373	A	419	LYS	1	0.838	0.907	71.541	0.029	0.029	0.000	0.000	0.000	0.000
374	A	420	GLY	0	0.032	0.023	74.590	0.000	0.000	0.000	0.000	0.000	0.000
375	A	421	SER	0	-0.048	-0.017	75.699	0.000	0.000	0.000	0.000	0.000	0.000
376	A	422	GLY	0	0.001	-0.030	71.889	0.000	0.000	0.000	0.000	0.000	0.000
377	A	423	ALA	0	0.021	0.041	68.876	0.001	0.001	0.000	0.000	0.000	0.000
378	A	424	VAL	0	-0.037	-0.018	66.049	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	425	VAL	0	0.038	0.034	61.549	0.000	0.000	0.000	0.000	0.000	0.000
380	A	426	VAL	0	-0.020	-0.009	60.907	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	427	THR	0	0.021	0.012	55.706	0.000	0.000	0.000	0.000	0.000	0.000
382	A	428	ASN	0	0.026	0.013	55.723	0.001	0.001	0.000	0.000	0.000	0.000
383	A	429	SER	0	-0.016	-0.043	50.841	0.000	0.000	0.000	0.000	0.000	0.000
384	A	430	GLU	-1	-0.844	-0.903	48.949	-0.053	-0.053	0.000	0.000	0.000	0.000
385	A	431	SER	0	-0.017	-0.025	44.717	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	432	PHE	0	0.011	0.001	42.678	0.002	0.002	0.000	0.000	0.000	0.000
387	A	433	ASP	-1	-0.809	-0.893	37.995	-0.091	-0.091	0.000	0.000	0.000	0.000
388	A	434	GLU	-1	-0.843	-0.928	33.325	-0.118	-0.118	0.000	0.000	0.000	0.000
389	A	435	SER	0	-0.126	-0.065	35.528	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	436	GLY	0	0.051	0.025	36.866	0.002	0.002	0.000	0.000	0.000	0.000
391	A	437	ARG	1	0.825	0.914	39.518	0.080	0.080	0.000	0.000	0.000	0.000
392	A	438	LEU	0	-0.017	-0.006	42.266	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	439	LEU	0	-0.013	-0.012	40.858	0.001	0.001	0.000	0.000	0.000	0.000
394	A	440	VAL	0	-0.048	-0.033	45.425	0.003	0.003	0.000	0.000	0.000	0.000
395	A	441	ARG	1	0.877	0.947	48.442	0.050	0.050	0.000	0.000	0.000	0.000
396	A	442	ASN	0	-0.007	-0.008	51.148	0.003	0.003	0.000	0.000	0.000	0.000
397	A	443	GLN	0	-0.003	-0.005	53.414	0.001	0.001	0.000	0.000	0.000	0.000
398	A	444	SER	0	-0.018	-0.012	56.585	0.001	0.001	0.000	0.000	0.000	0.000
399	A	445	THR	0	0.018	0.009	58.430	0.000	0.000	0.000	0.000	0.000	0.000
400	A	446	THR	0	-0.006	-0.002	59.998	0.000	0.000	0.000	0.000	0.000	0.000
401	A	447	PHE	0	-0.011	-0.005	63.003	0.001	0.001	0.000	0.000	0.000	0.000
402	A	448	ILE	0	0.028	0.003	63.192	0.000	0.000	0.000	0.000	0.000	0.000
403	A	449	VAL	0	-0.005	-0.009	67.168	0.001	0.001	0.000	0.000	0.000	0.000
404	A	450	GLY	0	0.004	0.022	70.023	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	459	ASP	-1	-0.963	-0.988	73.605	-0.026	-0.026	0.000	0.000	0.000	0.000
406	A	460	PRO	0	-0.016	-0.019	68.502	0.000	0.000	0.000	0.000	0.000	0.000
407	A	461	ILE	0	-0.007	0.006	64.710	0.001	0.001	0.000	0.000	0.000	0.000
408	A	462	ALA	0	-0.004	-0.020	66.839	0.000	0.000	0.000	0.000	0.000	0.000
409	A	463	GLY	0	0.017	0.001	62.884	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	464	VAL	0	-0.008	0.018	61.887	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	465	VAL	0	-0.024	-0.010	59.996	0.001	0.001	0.000	0.000	0.000	0.000
412	A	466	PRO	0	0.019	0.027	63.365	0.000	0.000	0.000	0.000	0.000	0.000
413	A	467	LEU	0	-0.003	-0.011	65.259	0.000	0.000	0.000	0.000	0.000	0.000
414	A	468	GLN	0	-0.048	-0.030	66.566	0.000	0.000	0.000	0.000	0.000	0.000
415	A	469	PRO	0	-0.013	-0.014	68.671	0.000	0.000	0.000	0.000	0.000	0.000
416	A	470	ALA	0	0.005	0.009	70.231	0.000	0.000	0.000	0.000	0.000	0.000
417	A	471	PRO	0	0.012	0.007	69.827	0.001	0.001	0.000	0.000	0.000	0.000
418	A	472	ASN	0	-0.014	0.001	72.944	0.000	0.000	0.000	0.000	0.000	0.000
419	A	473	ARG	1	0.819	0.888	70.161	0.025	0.025	0.000	0.000	0.000	0.000
420	A	474	GLN	0	0.005	0.009	73.817	0.000	0.000	0.000	0.000	0.000	0.000
421	A	475	PRO	0	-0.015	-0.003	69.210	0.000	0.000	0.000	0.000	0.000	0.000
422	A	476	ASP	-1	-0.774	-0.863	67.700	-0.024	-0.024	0.000	0.000	0.000	0.000
423	A	477	ALA	0	-0.024	-0.003	65.051	0.000	0.000	0.000	0.000	0.000	0.000
424	A	478	THR	0	-0.021	-0.013	66.117	0.000	0.000	0.000	0.000	0.000	0.000
425	A	479	VAL	0	0.006	0.017	59.869	0.000	0.000	0.000	0.000	0.000	0.000
426	A	480	GLN	0	-0.013	-0.005	63.315	0.000	0.000	0.000	0.000	0.000	0.000
427	A	481	TYR	0	-0.022	-0.018	56.817	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	482	THR	0	-0.005	0.003	60.630	0.000	0.000	0.000	0.000	0.000	0.000
429	A	483	THR	0	-0.040	-0.021	58.365	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	484	SER	0	0.033	0.007	55.085	0.001	0.001	0.000	0.000	0.000	0.000
431	A	485	GLU	-1	-0.867	-0.960	58.248	-0.031	-0.031	0.000	0.000	0.000	0.000
432	A	486	ASP	-1	-0.929	-0.951	53.883	-0.039	-0.039	0.000	0.000	0.000	0.000
433	A	487	GLN	0	-0.048	-0.026	53.610	0.000	0.000	0.000	0.000	0.000	0.000
434	A	488	ALA	0	0.046	0.006	53.935	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	489	ALA	0	-0.017	-0.012	53.239	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	490	LEU	0	0.014	0.012	47.755	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	491	TYR	0	0.058	0.007	49.288	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	492	ARG	1	0.870	0.933	50.136	0.046	0.046	0.000	0.000	0.000	0.000
439	A	493	LEU	0	-0.060	-0.023	45.794	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	494	SER	0	-0.008	0.002	45.559	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	495	GLY	0	0.008	0.002	46.458	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	496	ASP	-1	-0.823	-0.915	47.723	-0.046	-0.046	0.000	0.000	0.000	0.000
443	A	497	LYS	1	0.949	0.957	45.716	0.063	0.063	0.000	0.000	0.000	0.000
444	A	498	ASN	0	0.059	0.040	52.293	0.002	0.002	0.000	0.000	0.000	0.000
445	A	499	PRO	0	0.072	0.017	55.989	0.000	0.000	0.000	0.000	0.000	0.000
446	A	500	LEU	0	0.030	0.037	57.693	0.001	0.001	0.000	0.000	0.000	0.000
447	A	501	HIS	1	0.814	0.906	56.143	0.042	0.042	0.000	0.000	0.000	0.000
448	A	502	ILE	0	-0.051	-0.036	54.172	0.000	0.000	0.000	0.000	0.000	0.000
449	A	503	ASP	-1	-0.782	-0.890	58.081	-0.035	-0.035	0.000	0.000	0.000	0.000
450	A	504	PRO	0	-0.016	-0.011	60.164	0.000	0.000	0.000	0.000	0.000	0.000
451	A	505	GLN	0	-0.046	-0.027	62.687	0.002	0.002	0.000	0.000	0.000	0.000
452	A	506	MET	0	0.033	0.003	60.408	0.001	0.001	0.000	0.000	0.000	0.000
453	A	507	ALA	0	-0.011	-0.003	63.114	0.000	0.000	0.000	0.000	0.000	0.000
454	A	508	LEU	0	-0.022	-0.001	64.368	0.001	0.001	0.000	0.000	0.000	0.000
455	A	509	LEU	0	-0.040	-0.013	65.271	0.001	0.001	0.000	0.000	0.000	0.000
456	A	510	ALA	0	-0.027	-0.002	64.336	0.000	0.000	0.000	0.000	0.000	0.000
457	A	511	GLY	0	-0.022	-0.002	66.475	0.000	0.000	0.000	0.000	0.000	0.000
458	A	512	PHE	0	-0.039	-0.028	65.422	0.001	0.001	0.000	0.000	0.000	0.000
459	A	513	LYS	1	0.939	0.970	68.158	0.025	0.025	0.000	0.000	0.000	0.000
460	A	514	THR	0	0.025	0.000	65.499	0.001	0.001	0.000	0.000	0.000	0.000
461	A	515	PRO	0	0.016	0.009	60.780	0.000	0.000	0.000	0.000	0.000	0.000
462	A	516	ILE	0	-0.019	0.012	61.780	0.000	0.000	0.000	0.000	0.000	0.000
463	A	517	LEU	0	0.019	-0.005	56.660	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	518	HIS	0	-0.060	-0.022	53.703	0.002	0.002	0.000	0.000	0.000	0.000
465	A	519	GLY	0	0.066	0.029	57.802	0.000	0.000	0.000	0.000	0.000	0.000
466	A	520	LEU	0	0.042	0.003	53.669	0.001	0.001	0.000	0.000	0.000	0.000
467	A	521	CYS	0	-0.045	0.016	53.887	0.000	0.000	0.000	0.000	0.000	0.000
468	A	522	THR	0	0.054	0.017	55.487	0.000	0.000	0.000	0.000	0.000	0.000
469	A	523	LEU	0	0.009	0.024	55.046	0.001	0.001	0.000	0.000	0.000	0.000
470	A	524	GLY	0	0.028	0.012	53.914	0.000	0.000	0.000	0.000	0.000	0.000
471	A	525	PHE	0	0.026	0.001	54.558	0.000	0.000	0.000	0.000	0.000	0.000
472	A	526	SER	0	-0.026	-0.025	56.635	0.001	0.001	0.000	0.000	0.000	0.000
473	A	527	VAL	0	0.021	0.008	53.679	0.001	0.001	0.000	0.000	0.000	0.000
474	A	528	ARG	1	0.874	0.957	51.566	0.041	0.041	0.000	0.000	0.000	0.000
475	A	529	ALA	0	-0.032	-0.004	54.874	0.001	0.001	0.000	0.000	0.000	0.000
476	A	530	VAL	0	0.007	-0.008	57.593	0.001	0.001	0.000	0.000	0.000	0.000
477	A	531	LEU	0	-0.006	-0.005	51.344	0.001	0.001	0.000	0.000	0.000	0.000
478	A	532	ALA	0	0.007	0.014	54.981	0.000	0.000	0.000	0.000	0.000	0.000
479	A	533	GLN	0	-0.053	-0.013	55.837	0.001	0.001	0.000	0.000	0.000	0.000
480	A	534	PHE	0	-0.026	-0.041	58.163	0.001	0.001	0.000	0.000	0.000	0.000
481	A	535	ALA	0	0.001	0.013	53.970	0.000	0.000	0.000	0.000	0.000	0.000
482	A	536	ASP	-1	-0.821	-0.899	52.629	-0.038	-0.038	0.000	0.000	0.000	0.000
483	A	537	ASN	0	-0.030	-0.050	50.173	0.000	0.000	0.000	0.000	0.000	0.000
484	A	538	ASN	0	0.026	0.027	48.302	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	539	PRO	0	0.048	0.021	45.984	0.001	0.001	0.000	0.000	0.000	0.000
486	A	540	ALA	0	0.054	0.033	46.209	0.000	0.000	0.000	0.000	0.000	0.000
487	A	541	LEU	0	-0.036	-0.015	48.070	0.001	0.001	0.000	0.000	0.000	0.000
488	A	542	PHE	0	0.005	0.003	50.917	0.002	0.002	0.000	0.000	0.000	0.000
489	A	543	LYS	1	0.788	0.887	51.432	0.045	0.045	0.000	0.000	0.000	0.000
490	A	544	ALA	0	0.018	0.000	53.378	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	545	VAL	0	-0.011	0.007	55.227	0.001	0.001	0.000	0.000	0.000	0.000
492	A	546	LYS	1	0.838	0.914	57.543	0.035	0.035	0.000	0.000	0.000	0.000
493	A	547	VAL	0	-0.008	-0.007	60.129	0.001	0.001	0.000	0.000	0.000	0.000
494	A	548	ARG	1	1.003	1.018	62.300	0.029	0.029	0.000	0.000	0.000	0.000
495	A	549	PHE	0	-0.014	-0.014	58.408	0.000	0.000	0.000	0.000	0.000	0.000
496	A	550	SER	0	-0.067	-0.057	64.378	0.000	0.000	0.000	0.000	0.000	0.000
497	A	551	GLY	0	0.010	-0.001	66.592	0.001	0.001	0.000	0.000	0.000	0.000
498	A	552	PRO	0	-0.032	0.002	65.200	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	553	VAL	0	0.035	0.015	62.195	0.001	0.001	0.000	0.000	0.000	0.000
500	A	554	ILE	0	-0.015	-0.005	63.321	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	555	PRO	0	-0.012	-0.008	58.968	0.000	0.000	0.000	0.000	0.000	0.000
502	A	556	GLY	0	0.042	0.029	60.872	0.001	0.001	0.000	0.000	0.000	0.000
503	A	557	GLN	0	-0.023	0.010	62.273	0.001	0.001	0.000	0.000	0.000	0.000
504	A	558	THR	0	-0.022	-0.013	62.870	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	559	LEU	0	0.002	0.014	60.344	0.001	0.001	0.000	0.000	0.000	0.000
506	A	560	ARG	1	0.883	0.902	64.054	0.026	0.026	0.000	0.000	0.000	0.000
507	A	561	VAL	0	-0.021	-0.006	60.904	0.000	0.000	0.000	0.000	0.000	0.000
508	A	562	ASP	-1	-0.775	-0.859	64.375	-0.025	-0.025	0.000	0.000	0.000	0.000
509	A	563	LEU	0	0.006	-0.005	61.412	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	564	TRP	0	-0.039	-0.031	65.833	0.001	0.001	0.000	0.000	0.000	0.000
511	A	565	LYS	1	0.908	0.952	61.796	0.029	0.029	0.000	0.000	0.000	0.000
512	A	566	GLN	0	-0.032	-0.028	65.555	0.002	0.002	0.000	0.000	0.000	0.000
513	A	567	GLY	0	0.031	0.024	64.868	0.000	0.000	0.000	0.000	0.000	0.000
514	A	568	THR	0	0.014	-0.008	59.431	0.000	0.000	0.000	0.000	0.000	0.000
515	A	569	ARG	1	0.856	0.916	60.551	0.032	0.032	0.000	0.000	0.000	0.000
516	A	570	ILE	0	-0.022	-0.006	60.514	0.001	0.001	0.000	0.000	0.000	0.000
517	A	571	ASN	0	0.008	-0.004	62.833	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	572	PHE	0	-0.016	-0.017	60.508	0.000	0.000	0.000	0.000	0.000	0.000
519	A	573	ARG	1	0.828	0.923	65.241	0.025	0.025	0.000	0.000	0.000	0.000
520	A	574	THR	0	0.002	-0.011	62.325	0.000	0.000	0.000	0.000	0.000	0.000
521	A	575	VAL	0	-0.011	0.000	65.527	0.000	0.000	0.000	0.000	0.000	0.000
522	A	576	VAL	0	0.032	0.026	65.996	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	577	VAL	0	-0.037	-0.036	67.277	0.001	0.001	0.000	0.000	0.000	0.000
524	A	578	GLU	-1	-0.807	-0.914	67.593	-0.026	-0.026	0.000	0.000	0.000	0.000
525	A	579	THR	0	-0.039	-0.017	70.628	0.001	0.001	0.000	0.000	0.000	0.000
526	A	580	GLY	0	0.025	0.023	72.160	0.001	0.001	0.000	0.000	0.000	0.000
527	A	581	LYS	1	0.926	0.964	71.256	0.026	0.026	0.000	0.000	0.000	0.000
528	A	582	GLU	-1	-0.842	-0.895	69.183	-0.027	-0.027	0.000	0.000	0.000	0.000
529	A	583	VAL	0	-0.032	-0.014	64.878	0.000	0.000	0.000	0.000	0.000	0.000
530	A	584	ILE	0	-0.011	0.011	61.564	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	585	SER	0	-0.020	-0.049	65.282	0.001	0.001	0.000	0.000	0.000	0.000
532	A	586	GLY	0	-0.032	-0.017	66.417	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	587	ALA	0	0.042	0.029	62.987	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	588	TYR	0	-0.022	-0.029	61.337	0.001	0.001	0.000	0.000	0.000	0.000
535	A	589	VAL	0	0.012	0.007	56.674	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	590	ASP	-1	-0.821	-0.860	58.062	-0.034	-0.034	0.000	0.000	0.000	0.000
537	A	591	LEU	0	-0.009	-0.009	55.519	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	592	LYS	1	0.899	0.942	48.877	0.051	0.051	0.000	0.000	0.000	0.000

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