FMO DATABASE

FMODB ID: 677LZ

Calculation Name: 3VW7-A-Xray547

Preferred Name: Lysozyme

Target Type: SINGLE PROTEIN

Ligand Name: ethyl [(1r,3ar,4ar,6r,8ar,9s,9as)-9-{(e)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate | (2r)-2,3-dihydroxypropyl (9z)-octadec-9-enoate | chloride ion

Ligand 3-letter code: VPX | OLC | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VW7

Chain ID: A

ChEMBL ID: CHEMBL5206

UniProt ID: P00720

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	446
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7403359.586409
FMO2-HF: Nuclear repulsion	7227374.346534
FMO2-HF: Total energy	-175985.239874
FMO2-MP2: Total energy	-176493.224769

3D Structure Molmil

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:91:ASP)

Summations of interaction energy for fragment #1(A:91:ASP)

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.
-62.959	-56.339	14.637	-10.857	-10.398	-0.016

Interaction energy analysis for fragmet #1(A:91:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.047

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	93	SER	0	0.016	0.013	1.870	-22.517	-20.338	8.929	-5.409	-5.699	0.051
4	A	94	GLY	0	0.020	0.027	3.000	-4.533	-3.346	0.047	-0.497	-0.737	0.003
5	A	95	TYR	0	-0.054	-0.082	4.003	2.236	2.486	-0.001	-0.081	-0.167	0.000
415	A	347	GLU	-1	-0.834	-0.932	1.950	-52.640	-49.710	5.663	-4.854	-3.738	-0.070
416	A	348	ALA	0	-0.011	-0.011	4.554	2.436	2.510	-0.001	-0.016	-0.057	0.000
6	A	96	LEU	0	0.005	-0.014	5.956	0.943	0.943	0.000	0.000	0.000	0.000
7	A	97	THR	0	-0.019	-0.011	7.305	-0.256	-0.256	0.000	0.000	0.000	0.000
8	A	98	SER	0	0.005	0.026	8.007	0.193	0.193	0.000	0.000	0.000	0.000
9	A	99	SER	0	0.040	0.017	9.803	0.419	0.419	0.000	0.000	0.000	0.000
10	A	100	TRP	0	-0.044	-0.021	10.945	0.443	0.443	0.000	0.000	0.000	0.000
11	A	101	LEU	0	0.027	0.020	10.361	0.250	0.250	0.000	0.000	0.000	0.000
12	A	102	THR	0	0.025	-0.008	12.701	0.312	0.312	0.000	0.000	0.000	0.000
13	A	103	LEU	0	-0.007	0.005	15.095	0.192	0.192	0.000	0.000	0.000	0.000
14	A	104	PHE	0	-0.019	-0.001	16.169	0.082	0.082	0.000	0.000	0.000	0.000
15	A	105	VAL	0	0.070	0.027	15.378	0.144	0.144	0.000	0.000	0.000	0.000
16	A	106	PRO	0	0.019	0.023	17.606	0.100	0.100	0.000	0.000	0.000	0.000
17	A	107	SER	0	-0.004	0.003	20.473	0.131	0.131	0.000	0.000	0.000	0.000
18	A	108	VAL	0	-0.029	-0.011	20.831	0.070	0.070	0.000	0.000	0.000	0.000
19	A	109	TYR	0	0.012	-0.008	19.322	0.065	0.065	0.000	0.000	0.000	0.000
20	A	110	THR	0	0.005	-0.012	23.925	0.098	0.098	0.000	0.000	0.000	0.000
21	A	111	GLY	0	-0.006	-0.001	25.938	0.046	0.046	0.000	0.000	0.000	0.000
22	A	112	VAL	0	-0.002	-0.012	25.836	0.038	0.038	0.000	0.000	0.000	0.000
23	A	113	PHE	0	0.001	0.020	28.011	0.045	0.045	0.000	0.000	0.000	0.000
24	A	114	VAL	0	-0.008	-0.013	29.925	0.031	0.031	0.000	0.000	0.000	0.000
25	A	115	VAL	0	-0.019	-0.001	31.549	0.021	0.021	0.000	0.000	0.000	0.000
26	A	116	SER	0	-0.002	-0.043	31.163	0.032	0.032	0.000	0.000	0.000	0.000
27	A	117	LEU	0	-0.006	0.019	33.311	0.022	0.022	0.000	0.000	0.000	0.000
28	A	118	PRO	0	0.034	0.005	35.080	0.021	0.021	0.000	0.000	0.000	0.000
29	A	119	LEU	0	0.009	0.007	36.243	0.014	0.014	0.000	0.000	0.000	0.000
30	A	120	ASN	0	-0.011	-0.010	35.077	0.013	0.013	0.000	0.000	0.000	0.000
31	A	121	ILE	0	0.035	0.023	38.338	0.015	0.015	0.000	0.000	0.000	0.000
32	A	122	MET	0	-0.015	-0.003	40.834	0.014	0.014	0.000	0.000	0.000	0.000
33	A	123	ALA	0	-0.007	-0.001	41.090	0.009	0.009	0.000	0.000	0.000	0.000
34	A	124	ILE	0	0.023	0.010	39.756	0.009	0.009	0.000	0.000	0.000	0.000
35	A	125	VAL	0	0.014	0.013	43.797	0.010	0.010	0.000	0.000	0.000	0.000
36	A	126	VAL	0	0.007	0.002	46.329	0.007	0.007	0.000	0.000	0.000	0.000
37	A	127	PHE	0	-0.014	-0.025	42.590	0.005	0.005	0.000	0.000	0.000	0.000
38	A	128	ILE	0	0.010	0.004	47.104	0.006	0.006	0.000	0.000	0.000	0.000
39	A	129	LEU	0	-0.019	-0.006	49.521	0.008	0.008	0.000	0.000	0.000	0.000
40	A	130	LYS	1	0.935	0.969	49.308	0.178	0.178	0.000	0.000	0.000	0.000
41	A	131	MET	0	0.013	0.029	47.878	0.000	0.000	0.000	0.000	0.000	0.000
42	A	132	LYS	1	0.955	0.964	52.456	0.090	0.090	0.000	0.000	0.000	0.000
43	A	133	VAL	0	-0.009	-0.014	53.821	0.003	0.003	0.000	0.000	0.000	0.000
44	A	134	LYS	1	0.837	0.929	54.042	0.097	0.097	0.000	0.000	0.000	0.000
45	A	135	LYS	1	1.013	1.009	51.726	0.177	0.177	0.000	0.000	0.000	0.000
46	A	136	PRO	0	0.016	0.012	48.772	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	137	ALA	0	0.039	0.020	45.825	0.000	0.000	0.000	0.000	0.000	0.000
48	A	138	VAL	0	-0.021	-0.003	45.427	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	139	VAL	0	0.002	0.000	45.407	0.002	0.002	0.000	0.000	0.000	0.000
50	A	140	TYR	0	0.018	-0.002	42.278	0.003	0.003	0.000	0.000	0.000	0.000
51	A	141	MET	0	0.011	0.021	41.190	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	142	LEU	0	0.007	0.025	41.271	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	143	HIS	0	0.017	0.017	40.178	0.000	0.000	0.000	0.000	0.000	0.000
54	A	144	LEU	0	0.000	0.017	35.206	0.006	0.006	0.000	0.000	0.000	0.000
55	A	145	ALA	0	0.031	0.018	36.593	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	146	THR	0	-0.032	-0.038	37.478	0.008	0.008	0.000	0.000	0.000	0.000
57	A	147	ALA	0	0.009	-0.001	34.170	0.011	0.011	0.000	0.000	0.000	0.000
58	A	148	ASP	0	-0.049	-0.055	32.754	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	149	VAL	0	0.000	-0.002	32.904	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	150	LEU	0	-0.022	-0.005	34.125	0.014	0.014	0.000	0.000	0.000	0.000
61	A	151	PHE	0	0.046	0.032	24.987	0.012	0.012	0.000	0.000	0.000	0.000
62	A	152	VAL	0	0.017	0.001	29.203	0.006	0.006	0.000	0.000	0.000	0.000
63	A	153	SER	0	-0.073	-0.051	30.273	0.021	0.021	0.000	0.000	0.000	0.000
64	A	154	VAL	0	0.009	0.004	27.704	0.033	0.033	0.000	0.000	0.000	0.000
65	A	155	LEU	0	0.010	0.007	24.573	0.010	0.010	0.000	0.000	0.000	0.000
66	A	156	PRO	0	-0.003	-0.005	25.186	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	157	PHE	0	0.005	0.016	24.651	0.017	0.017	0.000	0.000	0.000	0.000
68	A	158	LYS	1	0.924	0.970	19.856	0.526	0.526	0.000	0.000	0.000	0.000
69	A	159	ILE	0	-0.042	-0.011	20.743	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	160	SER	0	0.018	0.007	21.491	0.015	0.015	0.000	0.000	0.000	0.000
71	A	161	TYR	0	0.029	0.037	14.400	0.140	0.140	0.000	0.000	0.000	0.000
72	A	162	TYR	0	-0.011	-0.016	15.492	0.095	0.095	0.000	0.000	0.000	0.000
73	A	163	PHE	0	0.021	-0.010	17.031	0.005	0.005	0.000	0.000	0.000	0.000
74	A	164	SER	0	-0.080	-0.033	18.857	0.041	0.041	0.000	0.000	0.000	0.000
75	A	165	GLY	0	0.002	0.005	14.894	0.201	0.201	0.000	0.000	0.000	0.000
76	A	166	SER	0	-0.053	-0.037	12.437	0.121	0.121	0.000	0.000	0.000	0.000
77	A	167	ASP	-1	-0.765	-0.852	14.093	1.635	1.635	0.000	0.000	0.000	0.000
78	A	168	TRP	0	-0.070	-0.060	16.413	-0.302	-0.302	0.000	0.000	0.000	0.000
79	A	169	GLN	0	-0.031	-0.035	19.002	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	170	PHE	0	-0.049	-0.028	22.148	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	171	GLY	0	0.061	0.044	23.698	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	172	SER	0	0.045	0.013	22.787	-0.060	-0.060	0.000	0.000	0.000	0.000
83	A	173	GLU	-1	-0.912	-0.958	23.748	0.395	0.395	0.000	0.000	0.000	0.000
84	A	174	LEU	0	0.006	0.008	25.795	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	175	CYS	0	-0.028	-0.010	14.104	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	176	ARG	1	0.895	0.948	22.921	-0.467	-0.467	0.000	0.000	0.000	0.000
87	A	177	PHE	0	-0.020	-0.010	24.657	-0.081	-0.081	0.000	0.000	0.000	0.000
88	A	178	VAL	0	0.013	-0.008	23.965	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	179	THR	0	-0.014	-0.010	21.130	-0.104	-0.104	0.000	0.000	0.000	0.000
90	A	180	ALA	0	-0.006	-0.011	23.564	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	181	ALA	0	-0.010	-0.007	26.811	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	182	PHE	0	-0.014	0.001	21.742	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	183	TYR	0	0.026	-0.004	19.936	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	184	CYS	0	-0.026	0.005	26.542	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	185	ASN	0	-0.024	-0.021	29.059	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	186	MET	0	0.030	0.055	24.088	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	187	TYR	0	-0.021	-0.016	26.473	0.008	0.008	0.000	0.000	0.000	0.000
98	A	188	ALA	0	0.039	0.007	31.354	0.008	0.008	0.000	0.000	0.000	0.000
99	A	189	SER	0	0.000	-0.025	32.012	0.011	0.011	0.000	0.000	0.000	0.000
100	A	190	ILE	0	-0.009	0.008	29.122	0.000	0.000	0.000	0.000	0.000	0.000
101	A	191	LEU	0	0.008	0.019	33.596	0.007	0.007	0.000	0.000	0.000	0.000
102	A	192	LEU	0	-0.012	-0.010	36.930	0.013	0.013	0.000	0.000	0.000	0.000
103	A	193	MET	0	0.005	0.010	32.660	0.009	0.009	0.000	0.000	0.000	0.000
104	A	194	THR	0	-0.002	0.007	36.860	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	195	VAL	0	-0.030	-0.021	39.353	0.011	0.011	0.000	0.000	0.000	0.000
106	A	196	ILE	0	-0.009	-0.003	40.017	0.017	0.017	0.000	0.000	0.000	0.000
107	A	197	SER	0	0.005	0.008	40.491	0.012	0.012	0.000	0.000	0.000	0.000
108	A	198	ILE	0	0.047	0.011	42.613	0.009	0.009	0.000	0.000	0.000	0.000
109	A	199	ASP	-1	-0.825	-0.902	45.281	-0.198	-0.198	0.000	0.000	0.000	0.000
110	A	200	ARG	1	0.892	0.929	44.902	0.247	0.247	0.000	0.000	0.000	0.000
111	A	201	PHE	0	0.052	0.029	46.377	0.004	0.004	0.000	0.000	0.000	0.000
112	A	202	LEU	0	-0.010	0.000	48.009	0.009	0.009	0.000	0.000	0.000	0.000
113	A	203	ALA	0	-0.044	-0.023	50.539	0.009	0.009	0.000	0.000	0.000	0.000
114	A	204	VAL	0	-0.062	-0.035	49.609	0.008	0.008	0.000	0.000	0.000	0.000
115	A	205	VAL	0	0.019	-0.002	50.707	0.004	0.004	0.000	0.000	0.000	0.000
116	A	206	TYR	0	0.004	0.000	53.477	0.007	0.007	0.000	0.000	0.000	0.000
117	A	207	PRO	0	0.063	0.040	55.107	0.009	0.009	0.000	0.000	0.000	0.000
118	A	208	MET	0	-0.023	0.007	56.438	0.006	0.006	0.000	0.000	0.000	0.000
119	A	209	GLN	0	0.031	0.023	56.806	0.009	0.009	0.000	0.000	0.000	0.000
120	A	210	SER	0	-0.019	-0.001	53.941	0.006	0.006	0.000	0.000	0.000	0.000
121	A	211	LEU	0	0.002	-0.007	55.632	0.003	0.003	0.000	0.000	0.000	0.000
122	A	212	SER	0	-0.060	-0.026	58.101	0.006	0.006	0.000	0.000	0.000	0.000
123	A	213	TRP	0	-0.005	-0.007	47.541	0.005	0.005	0.000	0.000	0.000	0.000
124	A	214	ARG	0	-0.105	-0.077	50.378	0.001	0.001	0.000	0.000	0.000	0.000
125	A	215	THR	0	0.015	0.003	53.716	0.002	0.002	0.000	0.000	0.000	0.000
126	A	216	LEU	0	0.032	0.020	50.856	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	217	GLY	0	0.054	0.025	51.056	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	218	ARG	1	0.992	0.989	50.550	0.134	0.134	0.000	0.000	0.000	0.000
129	A	219	ALA	0	0.024	0.037	47.530	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	220	SER	0	0.008	-0.004	46.262	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	221	PHE	0	0.000	0.004	46.216	0.000	0.000	0.000	0.000	0.000	0.000
132	A	222	THR	0	-0.005	-0.015	43.218	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	223	CYS	0	-0.033	-0.014	41.929	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	224	LEU	0	-0.004	0.009	41.318	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	225	ALA	0	0.008	0.000	41.653	0.004	0.004	0.000	0.000	0.000	0.000
136	A	226	ILE	0	-0.022	-0.005	37.076	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	227	TRP	0	-0.007	-0.023	34.480	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	228	ALA	0	-0.022	-0.001	36.929	0.006	0.006	0.000	0.000	0.000	0.000
139	A	229	LEU	0	-0.007	-0.001	34.769	0.008	0.008	0.000	0.000	0.000	0.000
140	A	230	ALA	0	-0.006	-0.009	32.919	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	231	ILE	0	0.031	0.000	31.989	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	232	ALA	0	-0.026	-0.008	32.625	0.015	0.015	0.000	0.000	0.000	0.000
143	A	233	GLY	0	-0.013	-0.007	30.655	0.011	0.011	0.000	0.000	0.000	0.000
144	A	234	VAL	0	-0.022	-0.009	27.556	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	235	VAL	0	0.013	0.016	28.446	0.036	0.036	0.000	0.000	0.000	0.000
146	A	236	PRO	0	-0.008	-0.023	26.208	0.043	0.043	0.000	0.000	0.000	0.000
147	A	237	LEU	0	-0.014	0.003	22.555	0.040	0.040	0.000	0.000	0.000	0.000
148	A	238	LEU	0	0.018	0.008	25.037	0.050	0.050	0.000	0.000	0.000	0.000
149	A	239	LEU	0	-0.040	-0.017	27.626	0.053	0.053	0.000	0.000	0.000	0.000
150	A	240	LYS	1	0.895	0.967	22.185	-0.121	-0.121	0.000	0.000	0.000	0.000
151	A	241	GLU	-1	-0.733	-0.838	20.391	0.638	0.638	0.000	0.000	0.000	0.000
152	A	242	GLN	0	-0.031	-0.035	18.430	-0.130	-0.130	0.000	0.000	0.000	0.000
153	A	243	THR	0	-0.050	-0.038	17.318	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	244	ILE	0	0.002	0.005	12.549	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	245	GLN	0	-0.017	0.003	13.947	0.134	0.134	0.000	0.000	0.000	0.000
156	A	246	VAL	0	0.016	0.009	7.576	0.458	0.458	0.000	0.000	0.000	0.000
157	A	247	PRO	0	0.013	0.004	8.625	-0.285	-0.285	0.000	0.000	0.000	0.000
158	A	248	GLY	0	-0.022	-0.012	8.742	1.419	1.419	0.000	0.000	0.000	0.000
159	A	249	LEU	0	-0.021	-0.026	6.640	-0.528	-0.528	0.000	0.000	0.000	0.000
160	A	250	GLY	0	-0.028	-0.003	10.486	-0.703	-0.703	0.000	0.000	0.000	0.000
161	A	251	ILE	0	-0.009	0.018	10.165	-0.354	-0.354	0.000	0.000	0.000	0.000
162	A	252	THR	0	-0.018	-0.023	13.175	0.403	0.403	0.000	0.000	0.000	0.000
163	A	253	THR	0	0.020	-0.002	10.808	-0.167	-0.167	0.000	0.000	0.000	0.000
164	A	255	HIS	0	-0.053	-0.018	16.521	-0.335	-0.335	0.000	0.000	0.000	0.000
165	A	256	ASP	-1	-0.798	-0.881	10.970	-1.289	-1.289	0.000	0.000	0.000	0.000
166	A	257	VAL	0	-0.050	-0.023	7.142	0.502	0.502	0.000	0.000	0.000	0.000
167	A	258	LEU	0	-0.009	0.013	9.917	0.596	0.596	0.000	0.000	0.000	0.000
168	A	259	SER	0	-0.029	-0.017	11.134	0.134	0.134	0.000	0.000	0.000	0.000
169	A	260	GLU	-1	-0.912	-0.934	12.941	0.857	0.857	0.000	0.000	0.000	0.000
170	A	261	THR	0	-0.027	-0.032	15.043	-0.156	-0.156	0.000	0.000	0.000	0.000
171	A	262	LEU	0	0.048	0.027	16.763	0.067	0.067	0.000	0.000	0.000	0.000
172	A	263	LEU	0	-0.060	-0.026	19.639	0.044	0.044	0.000	0.000	0.000	0.000
173	A	264	GLU	-1	-0.856	-0.922	20.560	0.120	0.120	0.000	0.000	0.000	0.000
174	A	265	GLY	0	0.055	0.015	22.590	0.000	0.000	0.000	0.000	0.000	0.000
175	A	266	TYR	0	0.021	-0.011	25.273	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	267	TYR	0	0.011	0.018	25.789	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	268	ALA	0	0.031	0.032	22.398	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	269	TYR	0	0.028	0.020	24.178	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	270	TYR	0	-0.010	-0.001	26.707	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	271	PHE	0	0.037	0.010	22.333	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	272	SER	0	0.015	0.009	24.120	-0.070	-0.070	0.000	0.000	0.000	0.000
182	A	273	ALA	0	-0.001	-0.006	25.798	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	274	PHE	0	-0.026	-0.008	28.399	0.001	0.001	0.000	0.000	0.000	0.000
184	A	275	SER	0	0.033	0.001	25.711	0.000	0.000	0.000	0.000	0.000	0.000
185	A	276	ALA	0	-0.013	-0.003	27.643	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	277	VAL	0	-0.032	-0.021	29.019	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	278	PHE	0	-0.006	-0.016	29.937	0.006	0.006	0.000	0.000	0.000	0.000
188	A	279	PHE	0	-0.004	0.019	28.174	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	280	PHE	0	0.035	0.000	27.536	0.008	0.008	0.000	0.000	0.000	0.000
190	A	281	VAL	0	-0.002	0.014	32.423	0.015	0.015	0.000	0.000	0.000	0.000
191	A	282	PRO	0	0.000	-0.004	33.915	0.015	0.015	0.000	0.000	0.000	0.000
192	A	283	LEU	0	0.056	0.060	31.426	0.012	0.012	0.000	0.000	0.000	0.000
193	A	284	ILE	0	0.015	0.017	35.047	0.009	0.009	0.000	0.000	0.000	0.000
194	A	285	ILE	0	-0.007	-0.003	37.651	0.016	0.016	0.000	0.000	0.000	0.000
195	A	286	SER	0	0.022	-0.002	37.320	0.020	0.020	0.000	0.000	0.000	0.000
196	A	287	THR	0	-0.022	-0.030	37.062	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	288	VAL	0	-0.003	0.002	39.574	0.009	0.009	0.000	0.000	0.000	0.000
198	A	289	CYS	0	-0.074	-0.022	42.604	0.022	0.022	0.000	0.000	0.000	0.000
199	A	290	TYR	0	0.041	0.018	38.108	0.009	0.009	0.000	0.000	0.000	0.000
200	A	291	VAL	0	0.053	0.013	41.936	0.010	0.010	0.000	0.000	0.000	0.000
201	A	292	SER	0	-0.068	-0.041	44.535	0.018	0.018	0.000	0.000	0.000	0.000
202	A	293	ILE	0	-0.039	-0.018	45.019	0.018	0.018	0.000	0.000	0.000	0.000
203	A	294	ILE	0	0.017	0.013	42.970	0.011	0.011	0.000	0.000	0.000	0.000
204	A	295	ARG	1	0.976	0.993	47.488	0.280	0.280	0.000	0.000	0.000	0.000
205	A	296	CYS	0	-0.081	-0.002	50.427	0.016	0.016	0.000	0.000	0.000	0.000
206	A	297	LEU	0	-0.008	-0.017	48.754	0.012	0.012	0.000	0.000	0.000	0.000
207	A	298	SER	0	-0.050	-0.026	51.196	0.003	0.003	0.000	0.000	0.000	0.000
208	A	299	SER	0	-0.023	-0.005	53.058	0.007	0.007	0.000	0.000	0.000	0.000
209	A	300	SER	0	-0.042	-0.029	56.276	0.003	0.003	0.000	0.000	0.000	0.000
210	A	301	ALA	0	-0.003	0.005	59.693	0.003	0.003	0.000	0.000	0.000	0.000
211	A	1002	ASN	0	0.045	0.021	61.807	0.003	0.003	0.000	0.000	0.000	0.000
212	A	1003	ILE	0	0.091	0.025	65.470	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1004	PHE	0	0.057	0.036	64.068	0.004	0.004	0.000	0.000	0.000	0.000
214	A	1005	GLU	-1	-0.781	-0.863	61.235	-0.171	-0.171	0.000	0.000	0.000	0.000
215	A	1006	MET	0	-0.053	-0.002	64.805	0.003	0.003	0.000	0.000	0.000	0.000
216	A	1007	LEU	0	0.019	0.008	67.002	0.003	0.003	0.000	0.000	0.000	0.000
217	A	1008	ARG	1	0.766	0.858	60.834	0.168	0.168	0.000	0.000	0.000	0.000
218	A	1009	ILE	0	-0.067	-0.032	62.066	0.002	0.002	0.000	0.000	0.000	0.000
219	A	1010	ASP	-1	-0.762	-0.841	66.145	-0.134	-0.134	0.000	0.000	0.000	0.000
220	A	1011	GLU	-1	-0.845	-0.905	69.794	-0.109	-0.109	0.000	0.000	0.000	0.000
221	A	1012	GLY	0	-0.052	-0.006	67.811	0.004	0.004	0.000	0.000	0.000	0.000
222	A	1013	LEU	0	0.010	-0.018	65.064	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	1014	ARG	1	0.865	0.945	67.750	0.104	0.104	0.000	0.000	0.000	0.000
224	A	1015	LEU	0	0.021	0.011	66.285	0.002	0.002	0.000	0.000	0.000	0.000
225	A	1016	LYS	1	0.965	0.988	70.614	0.090	0.090	0.000	0.000	0.000	0.000
226	A	1017	ILE	0	-0.016	0.006	73.570	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	1018	TYR	0	-0.050	-0.029	74.563	0.001	0.001	0.000	0.000	0.000	0.000
228	A	1019	LYS	1	0.919	0.968	76.967	0.075	0.075	0.000	0.000	0.000	0.000
229	A	1020	ASN	0	0.037	0.015	77.900	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	1021	THR	0	-0.005	-0.006	78.308	0.004	0.004	0.000	0.000	0.000	0.000
231	A	1022	GLU	-1	-0.884	-0.947	79.992	-0.085	-0.085	0.000	0.000	0.000	0.000
232	A	1023	GLY	0	0.001	0.008	82.384	0.003	0.003	0.000	0.000	0.000	0.000
233	A	1024	TYR	0	-0.030	-0.016	83.578	0.003	0.003	0.000	0.000	0.000	0.000
234	A	1025	TYR	0	-0.037	-0.029	81.326	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	1026	THR	0	0.019	0.013	77.205	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1027	ILE	0	0.013	-0.004	74.336	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1028	GLY	0	0.030	0.017	71.915	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1029	ILE	0	-0.016	-0.002	68.298	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	1030	GLY	0	0.039	0.017	72.262	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1031	HIS	1	0.847	0.920	75.537	0.104	0.104	0.000	0.000	0.000	0.000
241	A	1032	LEU	0	0.009	-0.004	77.849	0.003	0.003	0.000	0.000	0.000	0.000
242	A	1033	LEU	0	-0.062	-0.026	79.333	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1034	THR	0	0.011	-0.008	82.924	0.003	0.003	0.000	0.000	0.000	0.000
244	A	1035	LYS	1	0.975	0.980	85.689	0.077	0.077	0.000	0.000	0.000	0.000
245	A	1036	SER	0	0.033	0.032	88.236	0.003	0.003	0.000	0.000	0.000	0.000
246	A	1037	PRO	0	0.082	0.038	87.790	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	1038	SER	0	0.014	0.011	87.853	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	1039	LEU	0	0.028	0.011	81.148	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	1040	ASN	0	0.031	-0.007	84.537	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	1041	ALA	0	0.037	0.027	86.749	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	1042	ALA	0	-0.023	-0.014	82.879	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	1043	LYS	1	0.937	0.965	80.734	0.072	0.072	0.000	0.000	0.000	0.000
253	A	1044	SER	0	-0.019	0.011	83.346	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	1045	GLU	-1	-0.866	-0.948	85.009	-0.081	-0.081	0.000	0.000	0.000	0.000
255	A	1046	LEU	0	-0.031	-0.008	77.379	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	1047	ASP	-1	-0.747	-0.857	80.828	-0.087	-0.087	0.000	0.000	0.000	0.000
257	A	1048	LYS	1	0.906	0.957	82.309	0.077	0.077	0.000	0.000	0.000	0.000
258	A	1049	ALA	0	-0.020	-0.002	80.704	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	1050	ILE	0	-0.092	-0.046	75.998	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	1051	GLY	0	0.026	0.023	78.918	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	1052	ARG	1	0.778	0.866	73.753	0.103	0.103	0.000	0.000	0.000	0.000
262	A	1053	ASN	0	-0.031	-0.021	80.233	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1054	THR	0	-0.007	-0.035	77.107	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	1055	ASN	0	-0.039	-0.016	77.018	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1056	GLY	0	-0.029	-0.020	78.098	0.002	0.002	0.000	0.000	0.000	0.000
266	A	1057	VAL	0	-0.046	-0.032	71.757	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	1058	ILE	0	0.006	0.004	71.898	0.001	0.001	0.000	0.000	0.000	0.000
268	A	1059	THR	0	0.034	-0.004	68.171	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	1060	LYS	1	0.912	0.929	62.095	0.151	0.151	0.000	0.000	0.000	0.000
270	A	1061	ASP	-1	-0.810	-0.893	66.165	-0.144	-0.144	0.000	0.000	0.000	0.000
271	A	1062	GLU	-1	-0.754	-0.833	68.719	-0.109	-0.109	0.000	0.000	0.000	0.000
272	A	1063	ALA	0	-0.030	-0.019	69.710	0.003	0.003	0.000	0.000	0.000	0.000
273	A	1064	GLU	-1	-0.926	-0.965	66.616	-0.152	-0.152	0.000	0.000	0.000	0.000
274	A	1065	LYS	1	0.920	0.960	70.443	0.114	0.114	0.000	0.000	0.000	0.000
275	A	1066	LEU	0	-0.042	-0.021	73.465	0.003	0.003	0.000	0.000	0.000	0.000
276	A	1067	PHE	0	0.031	0.020	70.690	0.001	0.001	0.000	0.000	0.000	0.000
277	A	1068	ASN	0	0.021	-0.011	70.150	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1069	GLN	0	0.009	0.015	74.222	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1070	ASP	-1	-0.809	-0.871	76.830	-0.106	-0.106	0.000	0.000	0.000	0.000
280	A	1071	VAL	0	-0.025	-0.013	73.420	0.001	0.001	0.000	0.000	0.000	0.000
281	A	1072	ASP	-1	-0.814	-0.857	76.857	-0.113	-0.113	0.000	0.000	0.000	0.000
282	A	1073	ALA	0	0.011	0.001	79.120	0.002	0.002	0.000	0.000	0.000	0.000
283	A	1074	ALA	0	0.007	0.001	79.144	0.003	0.003	0.000	0.000	0.000	0.000
284	A	1075	VAL	0	-0.019	-0.011	77.837	0.001	0.001	0.000	0.000	0.000	0.000
285	A	1076	ARG	1	0.808	0.857	81.021	0.112	0.112	0.000	0.000	0.000	0.000
286	A	1077	GLY	0	0.006	0.018	84.311	0.003	0.003	0.000	0.000	0.000	0.000
287	A	1078	ILE	0	0.023	-0.006	80.640	0.002	0.002	0.000	0.000	0.000	0.000
288	A	1079	LEU	0	-0.040	-0.029	82.221	0.001	0.001	0.000	0.000	0.000	0.000
289	A	1080	ARG	1	0.930	0.967	85.899	0.092	0.092	0.000	0.000	0.000	0.000
290	A	1081	ASN	0	-0.028	-0.013	87.563	0.004	0.004	0.000	0.000	0.000	0.000
291	A	1082	ALA	0	0.032	0.008	88.551	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	1083	LYS	1	0.930	0.961	89.163	0.084	0.084	0.000	0.000	0.000	0.000
293	A	1084	LEU	0	-0.044	-0.013	84.208	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	1085	LYS	1	0.898	0.940	84.246	0.104	0.104	0.000	0.000	0.000	0.000
295	A	1086	PRO	0	0.019	0.008	84.401	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	1087	VAL	0	-0.009	-0.001	80.681	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	1088	TYR	0	0.013	-0.010	77.576	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	1089	ASP	-1	-0.830	-0.907	79.484	-0.117	-0.117	0.000	0.000	0.000	0.000
299	A	1090	SER	0	-0.078	-0.035	79.986	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	1091	LEU	0	-0.054	-0.007	75.845	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	1092	ASP	-1	-0.741	-0.849	71.374	-0.152	-0.152	0.000	0.000	0.000	0.000
302	A	1093	ALA	0	0.035	-0.006	70.387	0.003	0.003	0.000	0.000	0.000	0.000
303	A	1094	VAL	0	-0.010	0.013	67.045	0.002	0.002	0.000	0.000	0.000	0.000
304	A	1095	ARG	1	0.825	0.888	70.116	0.155	0.155	0.000	0.000	0.000	0.000
305	A	1096	ARG	1	0.864	0.939	73.138	0.137	0.137	0.000	0.000	0.000	0.000
306	A	1097	ALA	0	0.010	0.011	70.862	0.004	0.004	0.000	0.000	0.000	0.000
307	A	1098	ALA	0	-0.002	0.002	71.944	0.003	0.003	0.000	0.000	0.000	0.000
308	A	1099	LEU	0	0.011	-0.005	73.434	0.004	0.004	0.000	0.000	0.000	0.000
309	A	1100	ILE	0	0.003	-0.001	75.301	0.004	0.004	0.000	0.000	0.000	0.000
310	A	1101	ASN	0	-0.021	-0.039	71.100	0.008	0.008	0.000	0.000	0.000	0.000
311	A	1102	MET	0	-0.004	0.000	75.025	0.002	0.002	0.000	0.000	0.000	0.000
312	A	1103	VAL	0	-0.014	-0.011	77.993	0.004	0.004	0.000	0.000	0.000	0.000
313	A	1104	PHE	0	-0.014	-0.015	75.344	0.003	0.003	0.000	0.000	0.000	0.000
314	A	1105	GLN	0	-0.005	0.024	76.450	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1106	MET	0	-0.073	-0.025	78.840	0.004	0.004	0.000	0.000	0.000	0.000
316	A	1107	GLY	0	0.062	0.037	82.286	0.003	0.003	0.000	0.000	0.000	0.000
317	A	1108	GLU	-1	-0.819	-0.923	84.126	-0.097	-0.097	0.000	0.000	0.000	0.000
318	A	1109	THR	0	-0.015	-0.011	85.822	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1110	GLY	0	0.008	0.014	85.062	0.001	0.001	0.000	0.000	0.000	0.000
320	A	1111	VAL	0	0.023	0.002	81.403	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1112	ALA	0	0.005	-0.001	84.050	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	1113	GLY	0	-0.011	0.008	87.154	0.001	0.001	0.000	0.000	0.000	0.000
323	A	1114	PHE	0	-0.038	-0.033	81.213	0.001	0.001	0.000	0.000	0.000	0.000
324	A	1115	THR	0	0.019	0.014	84.526	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	1116	ASN	0	0.038	0.017	85.977	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	1117	SER	0	0.072	0.028	80.490	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	1118	LEU	0	-0.018	0.001	81.302	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	1119	ARG	1	0.949	0.972	82.679	0.094	0.094	0.000	0.000	0.000	0.000
329	A	1120	MET	0	-0.040	-0.005	80.311	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	1121	LEU	0	-0.001	0.001	76.451	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	1122	GLN	0	-0.037	-0.013	79.010	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	1123	GLN	0	0.017	0.007	81.447	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	1124	LYS	1	0.968	0.989	76.389	0.133	0.133	0.000	0.000	0.000	0.000
334	A	1125	ARG	1	0.831	0.918	76.342	0.109	0.109	0.000	0.000	0.000	0.000
335	A	1126	TRP	0	0.045	0.016	72.256	0.005	0.005	0.000	0.000	0.000	0.000
336	A	1127	ASP	-1	-0.816	-0.927	71.423	-0.142	-0.142	0.000	0.000	0.000	0.000
337	A	1128	GLU	-1	-0.827	-0.901	74.501	-0.110	-0.110	0.000	0.000	0.000	0.000
338	A	1129	ALA	0	0.032	0.002	76.937	0.004	0.004	0.000	0.000	0.000	0.000
339	A	1130	ALA	0	-0.026	-0.014	73.396	0.003	0.003	0.000	0.000	0.000	0.000
340	A	1131	VAL	0	0.044	0.013	75.372	0.003	0.003	0.000	0.000	0.000	0.000
341	A	1132	ASN	0	-0.033	-0.023	77.228	0.006	0.006	0.000	0.000	0.000	0.000
342	A	1133	LEU	0	-0.010	-0.005	76.491	0.003	0.003	0.000	0.000	0.000	0.000
343	A	1134	ALA	0	0.008	0.008	75.588	0.003	0.003	0.000	0.000	0.000	0.000
344	A	1135	LYS	1	0.867	0.942	77.415	0.104	0.104	0.000	0.000	0.000	0.000
345	A	1136	SER	0	-0.023	0.000	79.650	0.004	0.004	0.000	0.000	0.000	0.000
346	A	1137	ARG	1	1.020	0.989	80.794	0.078	0.078	0.000	0.000	0.000	0.000
347	A	1138	TRP	0	0.032	0.006	75.377	0.000	0.000	0.000	0.000	0.000	0.000
348	A	1139	TYR	0	0.022	0.011	72.303	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	1140	ASN	0	-0.021	-0.030	76.184	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	1141	GLN	0	-0.011	0.010	77.655	0.003	0.003	0.000	0.000	0.000	0.000
351	A	1142	THR	0	-0.045	-0.020	74.819	0.000	0.000	0.000	0.000	0.000	0.000
352	A	1143	PRO	0	0.068	0.037	72.073	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	1144	ASN	0	-0.046	-0.040	68.279	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	1145	ARG	1	0.827	0.920	69.132	0.114	0.114	0.000	0.000	0.000	0.000
355	A	1146	ALA	0	0.027	0.026	71.267	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	1147	LYS	1	0.962	0.977	68.538	0.123	0.123	0.000	0.000	0.000	0.000
357	A	1148	ARG	1	0.849	0.941	65.342	0.138	0.138	0.000	0.000	0.000	0.000
358	A	1149	VAL	0	0.041	0.034	68.456	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	1150	ILE	0	-0.007	-0.004	71.555	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	1151	THR	0	-0.043	-0.031	65.422	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	1152	THR	0	-0.015	-0.013	68.089	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	1153	PHE	0	0.001	-0.019	69.090	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	1154	ARG	1	0.882	0.969	66.151	0.154	0.154	0.000	0.000	0.000	0.000
364	A	1155	THR	0	-0.011	-0.023	65.109	0.001	0.001	0.000	0.000	0.000	0.000
365	A	1156	GLY	0	0.036	0.023	67.818	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	1157	THR	0	-0.049	-0.043	62.956	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	1158	TRP	0	0.073	0.011	62.234	0.007	0.007	0.000	0.000	0.000	0.000
368	A	1159	ASP	-1	-0.850	-0.896	59.706	-0.203	-0.203	0.000	0.000	0.000	0.000
369	A	1160	ALA	0	-0.058	-0.026	60.869	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	1161	TYR	0	-0.076	-0.076	62.736	0.003	0.003	0.000	0.000	0.000	0.000
371	A	303	ALA	0	0.012	0.010	58.345	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	304	ASN	0	-0.045	-0.028	55.880	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	305	ARG	1	1.065	1.028	52.700	0.242	0.242	0.000	0.000	0.000	0.000
374	A	306	SER	0	0.043	0.026	52.282	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	307	LYS	1	0.949	0.978	50.920	0.194	0.194	0.000	0.000	0.000	0.000
376	A	308	LYS	1	0.897	0.950	50.310	0.219	0.219	0.000	0.000	0.000	0.000
377	A	309	SER	0	0.031	0.011	47.613	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	310	ARG	1	0.795	0.898	46.530	0.229	0.229	0.000	0.000	0.000	0.000
379	A	311	ALA	0	0.033	0.017	45.299	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	312	LEU	0	0.000	0.012	43.837	-0.013	-0.013	0.000	0.000	0.000	0.000
381	A	313	PHE	0	0.009	0.006	41.197	-0.018	-0.018	0.000	0.000	0.000	0.000
382	A	314	LEU	0	-0.009	0.003	40.518	-0.018	-0.018	0.000	0.000	0.000	0.000
383	A	315	SER	0	-0.036	-0.033	39.718	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	316	ALA	0	0.006	0.009	38.221	-0.021	-0.021	0.000	0.000	0.000	0.000
385	A	317	ALA	0	0.018	0.016	36.120	-0.035	-0.035	0.000	0.000	0.000	0.000
386	A	318	VAL	0	0.030	-0.001	34.886	-0.027	-0.027	0.000	0.000	0.000	0.000
387	A	319	PHE	0	-0.004	-0.003	34.124	-0.026	-0.026	0.000	0.000	0.000	0.000
388	A	320	CYS	0	-0.028	-0.019	32.034	-0.046	-0.046	0.000	0.000	0.000	0.000
389	A	321	ILE	0	0.018	0.017	30.319	-0.057	-0.057	0.000	0.000	0.000	0.000
390	A	322	PHE	0	-0.018	-0.018	29.305	-0.035	-0.035	0.000	0.000	0.000	0.000
391	A	323	ILE	0	-0.018	-0.020	28.493	-0.050	-0.050	0.000	0.000	0.000	0.000
392	A	324	ILE	0	-0.015	-0.004	25.723	-0.075	-0.075	0.000	0.000	0.000	0.000
393	A	325	CYS	0	-0.078	-0.024	24.813	-0.061	-0.061	0.000	0.000	0.000	0.000
394	A	326	PHE	0	0.048	-0.008	24.525	-0.033	-0.033	0.000	0.000	0.000	0.000
395	A	327	GLY	0	0.056	0.027	25.237	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	328	PRO	0	-0.017	-0.006	20.801	-0.017	-0.017	0.000	0.000	0.000	0.000
397	A	329	THR	0	0.052	0.027	20.027	-0.105	-0.105	0.000	0.000	0.000	0.000
398	A	330	ASN	0	-0.040	-0.045	20.859	0.045	0.045	0.000	0.000	0.000	0.000
399	A	331	VAL	0	-0.001	-0.006	21.678	0.022	0.022	0.000	0.000	0.000	0.000
400	A	332	LEU	0	0.015	0.021	14.792	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	333	LEU	0	0.008	0.006	18.219	-0.025	-0.025	0.000	0.000	0.000	0.000
402	A	334	ILE	0	-0.024	-0.012	19.960	0.058	0.058	0.000	0.000	0.000	0.000
403	A	335	ALA	0	0.007	0.012	18.850	0.049	0.049	0.000	0.000	0.000	0.000
404	A	336	HIS	0	-0.030	-0.012	14.269	-0.053	-0.053	0.000	0.000	0.000	0.000
405	A	337	TYR	0	-0.014	-0.024	17.417	0.069	0.069	0.000	0.000	0.000	0.000
406	A	338	SER	0	-0.070	-0.025	20.332	0.119	0.119	0.000	0.000	0.000	0.000
407	A	339	PHE	0	-0.037	-0.037	19.164	0.060	0.060	0.000	0.000	0.000	0.000
408	A	340	LEU	0	-0.012	-0.007	14.706	-0.126	-0.126	0.000	0.000	0.000	0.000
409	A	341	SER	0	0.014	0.024	14.266	-0.216	-0.216	0.000	0.000	0.000	0.000
410	A	342	HIS	0	0.009	0.006	13.766	0.201	0.201	0.000	0.000	0.000	0.000
411	A	343	THR	0	-0.013	-0.012	9.986	-0.156	-0.156	0.000	0.000	0.000	0.000
412	A	344	SER	0	0.011	0.007	9.495	-0.870	-0.870	0.000	0.000	0.000	0.000
413	A	345	THR	0	0.031	0.027	6.447	-0.538	-0.538	0.000	0.000	0.000	0.000
414	A	346	THR	0	-0.031	-0.020	4.813	-1.441	-1.441	0.000	0.000	0.000	0.000
417	A	349	ALA	0	0.000	0.011	7.917	1.198	1.198	0.000	0.000	0.000	0.000
418	A	350	TYR	0	0.046	0.028	5.476	1.158	1.158	0.000	0.000	0.000	0.000
419	A	351	PHE	0	0.014	-0.002	6.092	1.308	1.308	0.000	0.000	0.000	0.000
420	A	352	ALA	0	-0.015	0.003	10.522	0.757	0.757	0.000	0.000	0.000	0.000
421	A	353	TYR	0	0.008	-0.014	12.557	0.440	0.440	0.000	0.000	0.000	0.000
422	A	354	LEU	0	0.017	0.025	12.027	0.361	0.361	0.000	0.000	0.000	0.000
423	A	355	LEU	0	0.006	-0.006	13.659	0.350	0.350	0.000	0.000	0.000	0.000
424	A	356	CYS	0	-0.081	-0.035	16.373	0.265	0.265	0.000	0.000	0.000	0.000
425	A	357	VAL	0	0.036	0.009	17.878	0.197	0.197	0.000	0.000	0.000	0.000
426	A	358	CYS	0	-0.060	0.003	18.316	0.159	0.159	0.000	0.000	0.000	0.000
427	A	359	VAL	0	0.053	0.016	20.225	0.154	0.154	0.000	0.000	0.000	0.000
428	A	360	SER	0	-0.002	0.017	22.214	0.132	0.132	0.000	0.000	0.000	0.000
429	A	361	SER	0	-0.011	-0.017	23.775	0.110	0.110	0.000	0.000	0.000	0.000
430	A	362	ILE	0	0.019	0.006	23.883	0.068	0.068	0.000	0.000	0.000	0.000
431	A	363	SER	0	0.010	-0.007	27.469	0.061	0.061	0.000	0.000	0.000	0.000
432	A	364	CYS	0	0.005	0.025	29.953	0.047	0.047	0.000	0.000	0.000	0.000
433	A	365	CYS	0	-0.045	-0.019	29.979	0.051	0.051	0.000	0.000	0.000	0.000
434	A	366	ILE	0	-0.022	-0.003	31.267	0.013	0.013	0.000	0.000	0.000	0.000
435	A	367	ASP	-1	-0.733	-0.846	33.963	-0.371	-0.371	0.000	0.000	0.000	0.000
436	A	368	PRO	0	-0.006	-0.014	35.601	0.024	0.024	0.000	0.000	0.000	0.000
437	A	369	LEU	0	0.005	0.004	36.084	0.020	0.020	0.000	0.000	0.000	0.000
438	A	370	ILE	0	-0.020	-0.002	36.521	0.016	0.016	0.000	0.000	0.000	0.000
439	A	371	TYR	0	0.013	-0.043	37.681	0.022	0.022	0.000	0.000	0.000	0.000
440	A	372	TYR	0	0.002	0.019	42.167	0.020	0.020	0.000	0.000	0.000	0.000
441	A	373	TYR	0	0.027	0.018	40.409	0.012	0.012	0.000	0.000	0.000	0.000
442	A	374	ALA	0	-0.023	-0.011	44.563	0.008	0.008	0.000	0.000	0.000	0.000
443	A	375	SER	0	-0.150	-0.074	46.275	0.020	0.020	0.000	0.000	0.000	0.000
444	A	376	SER	0	-0.089	-0.060	48.638	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	377	GLU	-1	-0.872	-0.931	49.219	-0.185	-0.185	0.000	0.000	0.000	0.000
446	A	378	CYS	-1	-0.897	-0.927	49.164	-0.248	-0.248	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:91:ASP)