FMO DATABASE

FMODB ID: 24Q6R

Calculation Name: 1VG0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate | geran-8-yl geran | tetraethylene glycol | magnesium ion | chloride ion

Ligand 3-letter code: GDP | GER | PG4 | MG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VG0

Chain ID: A

ChEMBL ID:

UniProt ID: P09527

Base Structure: X-ray

Registration Date: 2025-10-03

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	500
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10208440.210378
FMO2-HF: Nuclear repulsion	10004740.900241
FMO2-HF: Total energy	-203699.310137
FMO2-MP2: Total energy	-204279.317582

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:3:ASP)

Summations of interaction energy for fragment #1(A:3: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.
0.312	2.245	-0.013	-0.958	-0.962	-0.001

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.082 / q_NPA : -0.045

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	5	LEU	0	0.055	0.049	3.838	2.025	3.958	-0.013	-0.958	-0.962	-0.001
4	A	6	PRO	0	0.023	0.012	5.718	-0.036	-0.036	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.046	0.018	8.491	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.901	-0.925	11.992	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.029	0.018	8.956	0.164	0.164	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.795	-0.856	14.711	0.321	0.321	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.021	-0.009	16.782	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.013	0.023	14.574	0.053	0.053	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.024	-0.008	16.243	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.011	-0.002	16.479	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.042	0.033	18.095	0.006	0.006	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.049	-0.054	16.278	0.106	0.106	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.040	0.011	19.537	0.073	0.073	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.004	0.011	22.927	0.056	0.056	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.027	-0.008	25.125	0.046	0.046	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.737	-0.882	20.971	0.204	0.204	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.042	-0.045	20.142	0.060	0.060	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.018	0.000	21.176	0.081	0.081	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.007	0.013	22.253	0.039	0.039	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.037	0.026	17.720	0.026	0.026	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.039	-0.031	19.197	0.092	0.092	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.014	-0.002	20.702	0.055	0.055	0.000	0.000	0.000	0.000
25	A	27	CYS	0	-0.027	-0.009	19.945	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.008	0.002	16.000	0.020	0.020	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.785	0.894	18.439	-0.762	-0.762	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.045	-0.036	21.443	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.011	0.009	19.124	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.052	-0.020	18.658	-0.063	-0.063	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.782	0.837	13.321	-0.192	-0.192	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.018	0.009	14.617	-0.211	-0.211	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.013	0.007	9.695	0.242	0.242	0.000	0.000	0.000	0.000
34	A	36	HIS	0	-0.022	-0.035	12.317	0.030	0.030	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.005	-0.002	11.667	0.104	0.104	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.736	-0.863	13.853	0.063	0.063	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.009	-0.010	15.015	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.819	0.911	17.376	0.103	0.103	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.011	-0.029	16.001	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.033	-0.018	16.751	0.100	0.100	0.000	0.000	0.000	0.000
41	A	43	TYR	0	0.047	0.016	13.025	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.053	0.023	18.922	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.034	0.022	21.337	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.043	-0.018	22.924	0.010	0.010	0.000	0.000	0.000	0.000
45	A	47	TRP	0	-0.021	-0.018	25.205	0.023	0.023	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.003	0.019	23.565	0.047	0.047	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.004	0.008	25.218	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.016	0.007	24.160	0.014	0.014	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.003	0.015	26.042	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	52	PHE	0	0.044	0.021	28.282	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.029	0.006	27.049	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.039	-0.007	26.016	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.035	0.021	26.699	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.007	-0.006	29.606	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.071	-0.040	25.314	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	58	TRP	0	0.060	0.021	26.302	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.019	0.006	27.769	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.899	0.952	26.944	0.168	0.168	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.875	-0.929	25.259	-0.182	-0.182	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.055	-0.037	28.805	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.058	-0.024	32.642	0.016	0.016	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.899	-0.942	32.940	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.107	-0.060	29.509	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.044	-0.017	32.614	0.029	0.029	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.858	-0.931	31.089	-0.374	-0.374	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.038	0.014	24.682	0.027	0.027	0.000	0.000	0.000	0.000
67	A	69	VAL	0	0.015	0.029	25.139	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.054	-0.032	21.672	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.928	-0.967	22.776	-0.761	-0.761	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.043	-0.019	20.389	-0.075	-0.075	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.035	-0.023	19.243	0.007	0.007	0.000	0.000	0.000	0.000
72	A	74	MET	0	0.037	0.005	21.318	0.103	0.103	0.000	0.000	0.000	0.000
73	A	75	TRP	0	0.024	-0.008	21.171	0.013	0.013	0.000	0.000	0.000	0.000
74	A	76	GLN	0	0.019	0.000	22.712	0.009	0.009	0.000	0.000	0.000	0.000
75	A	77	GLU	0	-0.025	-0.012	21.519	0.031	0.031	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.052	-0.030	17.992	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.058	-0.015	23.307	0.014	0.014	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.025	0.020	25.074	0.019	0.019	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.887	-0.944	27.949	-0.425	-0.425	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.004	-0.004	28.348	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.777	-0.845	25.050	-0.620	-0.620	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.811	-0.886	28.424	-0.314	-0.314	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.012	0.001	25.656	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.023	0.024	26.140	0.029	0.029	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.015	-0.016	25.115	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.022	0.002	20.798	0.068	0.068	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.034	-0.017	24.630	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.012	0.006	23.694	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.833	0.918	24.895	0.275	0.275	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.763	-0.832	25.472	-0.131	-0.131	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.880	0.916	27.295	0.277	0.277	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.048	-0.041	28.713	0.029	0.029	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.036	0.006	30.315	0.029	0.029	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.005	-0.011	33.017	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	97	HIS	0	-0.008	-0.009	36.528	0.014	0.014	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.001	0.011	34.230	0.016	0.016	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.827	-0.889	37.645	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.028	-0.023	36.526	0.016	0.016	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.004	0.006	39.936	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	102	CYS	0	-0.067	-0.029	41.566	0.018	0.018	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.003	0.002	43.249	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.023	-0.004	43.857	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.015	-0.012	45.395	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	106	GLN	-1	-0.884	-0.944	42.151	0.014	0.014	0.000	0.000	0.000	0.000
105	A	211	ARG	1	1.004	0.995	45.642	-0.124	-0.124	0.000	0.000	0.000	0.000
106	A	212	ILE	0	0.002	0.016	42.460	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	213	THR	0	0.066	0.035	43.738	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	214	TYR	0	0.122	0.047	36.637	0.018	0.018	0.000	0.000	0.000	0.000
109	A	215	SER	0	0.009	0.002	39.054	0.011	0.011	0.000	0.000	0.000	0.000
110	A	216	GLN	0	-0.128	-0.082	38.823	0.019	0.019	0.000	0.000	0.000	0.000
111	A	217	ILE	0	0.035	0.015	36.597	0.016	0.016	0.000	0.000	0.000	0.000
112	A	218	ILE	0	-0.006	0.001	33.939	0.015	0.015	0.000	0.000	0.000	0.000
113	A	219	LYS	1	0.875	0.954	33.472	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	220	GLU	-1	-0.846	-0.934	33.407	0.253	0.253	0.000	0.000	0.000	0.000
115	A	221	GLY	0	0.052	0.031	31.928	0.018	0.018	0.000	0.000	0.000	0.000
116	A	222	ARG	1	0.879	0.910	24.221	-0.235	-0.235	0.000	0.000	0.000	0.000
117	A	223	ARG	1	0.850	0.935	29.315	-0.286	-0.286	0.000	0.000	0.000	0.000
118	A	224	PHE	0	-0.002	-0.001	32.081	0.006	0.006	0.000	0.000	0.000	0.000
119	A	225	ASN	0	-0.050	-0.022	27.539	0.022	0.022	0.000	0.000	0.000	0.000
120	A	226	ILE	0	0.007	-0.005	30.042	0.001	0.001	0.000	0.000	0.000	0.000
121	A	227	ASP	-1	-0.797	-0.894	29.759	0.285	0.285	0.000	0.000	0.000	0.000
122	A	228	LEU	0	0.030	0.026	27.472	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	229	VAL	0	-0.008	0.004	29.920	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	230	SER	0	0.019	0.021	32.330	0.029	0.029	0.000	0.000	0.000	0.000
125	A	231	LYS	1	0.824	0.902	33.033	-0.183	-0.183	0.000	0.000	0.000	0.000
126	A	232	LEU	0	-0.014	-0.005	35.730	0.015	0.015	0.000	0.000	0.000	0.000
127	A	233	LEU	0	-0.029	-0.011	33.385	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	234	TYR	0	0.033	0.002	36.505	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	235	SER	0	-0.026	-0.024	38.488	0.018	0.018	0.000	0.000	0.000	0.000
130	A	236	ARG	1	0.958	0.953	39.978	-0.238	-0.238	0.000	0.000	0.000	0.000
131	A	237	GLY	0	0.018	-0.010	38.647	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	238	LEU	0	0.062	0.041	34.547	0.019	0.019	0.000	0.000	0.000	0.000
133	A	239	LEU	0	0.046	0.031	29.198	0.017	0.017	0.000	0.000	0.000	0.000
134	A	240	ILE	0	-0.014	-0.003	31.966	0.035	0.035	0.000	0.000	0.000	0.000
135	A	241	ASP	-1	-0.864	-0.947	33.868	0.351	0.351	0.000	0.000	0.000	0.000
136	A	242	LEU	0	0.022	0.024	27.943	0.024	0.024	0.000	0.000	0.000	0.000
137	A	243	LEU	0	-0.003	0.018	27.730	0.045	0.045	0.000	0.000	0.000	0.000
138	A	244	ILE	0	-0.039	-0.021	29.728	0.044	0.044	0.000	0.000	0.000	0.000
139	A	245	LYS	1	0.789	0.878	30.992	-0.421	-0.421	0.000	0.000	0.000	0.000
140	A	246	SER	0	0.021	-0.024	26.018	0.040	0.040	0.000	0.000	0.000	0.000
141	A	247	ASN	0	-0.005	-0.018	26.233	0.078	0.078	0.000	0.000	0.000	0.000
142	A	248	VAL	0	0.027	0.031	23.756	0.078	0.078	0.000	0.000	0.000	0.000
143	A	249	SER	0	-0.012	-0.012	26.122	0.028	0.028	0.000	0.000	0.000	0.000
144	A	250	ARG	1	0.861	0.917	23.822	-0.973	-0.973	0.000	0.000	0.000	0.000
145	A	251	TYR	0	-0.057	-0.031	21.247	0.085	0.085	0.000	0.000	0.000	0.000
146	A	252	ALA	0	0.040	0.026	24.952	0.001	0.001	0.000	0.000	0.000	0.000
147	A	253	GLU	-1	-0.924	-0.944	27.802	0.560	0.560	0.000	0.000	0.000	0.000
148	A	254	PHE	0	-0.010	-0.018	30.583	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	255	LYS	1	0.896	0.963	34.273	-0.336	-0.336	0.000	0.000	0.000	0.000
150	A	256	ASN	0	-0.007	-0.023	37.670	0.002	0.002	0.000	0.000	0.000	0.000
151	A	257	ILE	0	-0.015	0.003	39.603	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	258	THR	0	-0.041	-0.033	42.745	0.002	0.002	0.000	0.000	0.000	0.000
153	A	259	ARG	1	0.849	0.915	45.982	-0.164	-0.164	0.000	0.000	0.000	0.000
154	A	260	ILE	0	0.002	-0.001	46.617	0.004	0.004	0.000	0.000	0.000	0.000
155	A	261	LEU	0	-0.019	-0.009	48.436	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	262	ALA	0	0.020	-0.004	50.650	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	263	PHE	0	0.027	0.010	51.785	0.001	0.001	0.000	0.000	0.000	0.000
158	A	264	ARG	1	0.784	0.894	55.389	-0.078	-0.078	0.000	0.000	0.000	0.000
159	A	265	GLU	-1	-0.871	-0.937	59.094	0.064	0.064	0.000	0.000	0.000	0.000
160	A	266	GLY	0	-0.002	0.006	58.198	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	267	THR	0	0.003	0.013	57.664	0.000	0.000	0.000	0.000	0.000	0.000
162	A	268	VAL	0	-0.005	0.009	51.556	0.001	0.001	0.000	0.000	0.000	0.000
163	A	269	GLU	-1	-0.874	-0.954	54.944	0.097	0.097	0.000	0.000	0.000	0.000
164	A	270	GLN	0	0.003	-0.017	51.571	0.009	0.009	0.000	0.000	0.000	0.000
165	A	271	VAL	0	-0.039	-0.009	52.303	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	272	PRO	0	-0.057	-0.052	53.821	0.007	0.007	0.000	0.000	0.000	0.000
167	A	273	CYS	0	0.001	0.019	49.956	0.001	0.001	0.000	0.000	0.000	0.000
168	A	274	SER	0	0.000	-0.005	52.077	0.006	0.006	0.000	0.000	0.000	0.000
169	A	275	ARG	1	0.987	0.973	54.339	-0.151	-0.151	0.000	0.000	0.000	0.000
170	A	276	ALA	0	0.032	0.022	56.495	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	277	ASP	-1	-0.747	-0.840	54.372	0.151	0.151	0.000	0.000	0.000	0.000
172	A	278	VAL	0	-0.002	-0.002	57.915	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	279	PHE	0	-0.046	-0.031	60.307	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	280	ASN	0	-0.018	-0.026	60.334	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	281	SER	0	-0.004	0.019	60.704	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	282	LYS	1	0.927	0.952	62.300	-0.107	-0.107	0.000	0.000	0.000	0.000
177	A	283	GLN	0	0.091	0.052	61.890	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	284	LEU	0	-0.040	0.004	60.520	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	285	THR	0	0.025	-0.022	64.824	0.001	0.001	0.000	0.000	0.000	0.000
180	A	286	MET	0	0.019	-0.011	67.274	0.004	0.004	0.000	0.000	0.000	0.000
181	A	287	VAL	0	-0.046	-0.017	69.157	0.002	0.002	0.000	0.000	0.000	0.000
182	A	288	GLU	-1	-0.674	-0.794	64.533	0.084	0.084	0.000	0.000	0.000	0.000
183	A	289	LYS	1	0.849	0.923	63.577	-0.103	-0.103	0.000	0.000	0.000	0.000
184	A	290	ARG	1	0.919	0.966	63.888	-0.084	-0.084	0.000	0.000	0.000	0.000
185	A	291	MET	0	-0.050	-0.006	64.857	0.002	0.002	0.000	0.000	0.000	0.000
186	A	292	LEU	0	0.074	0.037	58.627	0.002	0.002	0.000	0.000	0.000	0.000
187	A	293	MET	0	-0.026	-0.003	58.793	0.004	0.004	0.000	0.000	0.000	0.000
188	A	294	LYS	1	0.937	0.985	61.175	-0.092	-0.092	0.000	0.000	0.000	0.000
189	A	295	PHE	0	0.059	0.024	57.545	0.002	0.002	0.000	0.000	0.000	0.000
190	A	296	LEU	0	0.037	0.006	55.219	0.002	0.002	0.000	0.000	0.000	0.000
191	A	297	THR	0	-0.054	-0.043	56.592	0.007	0.007	0.000	0.000	0.000	0.000
192	A	298	PHE	0	0.022	0.013	57.776	0.004	0.004	0.000	0.000	0.000	0.000
193	A	299	CYS	0	-0.023	-0.014	54.399	0.000	0.000	0.000	0.000	0.000	0.000
194	A	300	VAL	0	-0.052	-0.024	52.599	0.006	0.006	0.000	0.000	0.000	0.000
195	A	301	GLU	-1	-0.889	-0.949	53.550	0.133	0.133	0.000	0.000	0.000	0.000
196	A	302	TYR	0	0.031	0.024	51.316	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	303	GLU	-1	-0.873	-0.931	51.622	0.142	0.142	0.000	0.000	0.000	0.000
198	A	304	GLU	-1	-0.954	-0.969	55.778	0.134	0.134	0.000	0.000	0.000	0.000
199	A	305	HIS	1	0.779	0.882	58.490	-0.116	-0.116	0.000	0.000	0.000	0.000
200	A	306	PRO	0	0.062	0.030	59.378	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	307	ASP	-1	-0.899	-0.964	60.738	0.081	0.081	0.000	0.000	0.000	0.000
202	A	308	GLU	-1	-0.967	-0.969	61.938	0.082	0.082	0.000	0.000	0.000	0.000
203	A	309	TYR	0	0.000	-0.016	56.346	0.000	0.000	0.000	0.000	0.000	0.000
204	A	310	ARG	1	0.990	1.008	60.644	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	311	ALA	0	-0.087	-0.041	61.660	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	312	TYR	0	-0.016	-0.019	61.018	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	313	GLU	-1	-0.881	-0.937	57.164	0.077	0.077	0.000	0.000	0.000	0.000
208	A	314	GLY	0	-0.025	-0.005	56.899	0.000	0.000	0.000	0.000	0.000	0.000
209	A	315	THR	0	-0.021	-0.004	58.630	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	316	THR	0	0.045	0.031	55.867	0.005	0.005	0.000	0.000	0.000	0.000
211	A	317	PHE	0	0.027	0.011	54.149	0.001	0.001	0.000	0.000	0.000	0.000
212	A	318	SER	0	0.028	0.007	56.319	0.001	0.001	0.000	0.000	0.000	0.000
213	A	319	GLU	-1	-0.873	-0.914	57.942	0.047	0.047	0.000	0.000	0.000	0.000
214	A	320	TYR	0	0.004	-0.002	58.641	0.002	0.002	0.000	0.000	0.000	0.000
215	A	321	LEU	0	-0.006	0.000	56.706	0.001	0.001	0.000	0.000	0.000	0.000
216	A	322	LYS	1	0.811	0.897	61.063	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	323	THR	0	-0.102	-0.053	63.785	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	324	GLN	0	0.010	0.019	61.754	0.004	0.004	0.000	0.000	0.000	0.000
219	A	325	LYS	1	0.905	0.951	64.916	-0.075	-0.075	0.000	0.000	0.000	0.000
220	A	326	LEU	0	0.018	-0.011	60.677	0.004	0.004	0.000	0.000	0.000	0.000
221	A	327	THR	0	0.003	-0.019	64.843	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	328	PRO	0	0.071	0.025	63.758	0.003	0.003	0.000	0.000	0.000	0.000
223	A	329	ASN	0	-0.026	-0.024	62.162	0.001	0.001	0.000	0.000	0.000	0.000
224	A	330	LEU	0	-0.003	-0.002	60.486	0.004	0.004	0.000	0.000	0.000	0.000
225	A	331	GLN	0	-0.012	-0.012	59.084	0.002	0.002	0.000	0.000	0.000	0.000
226	A	332	TYR	0	0.063	0.039	56.027	0.003	0.003	0.000	0.000	0.000	0.000
227	A	333	PHE	0	-0.006	0.001	55.668	0.003	0.003	0.000	0.000	0.000	0.000
228	A	334	VAL	0	-0.006	-0.012	54.335	0.006	0.006	0.000	0.000	0.000	0.000
229	A	335	LEU	0	0.008	0.008	53.591	0.005	0.005	0.000	0.000	0.000	0.000
230	A	336	HIS	0	0.008	-0.008	51.759	0.000	0.000	0.000	0.000	0.000	0.000
231	A	337	SER	0	0.002	0.009	50.512	0.001	0.001	0.000	0.000	0.000	0.000
232	A	338	ILE	0	-0.058	-0.020	50.203	0.008	0.008	0.000	0.000	0.000	0.000
233	A	339	ALA	0	-0.014	-0.006	49.153	0.007	0.007	0.000	0.000	0.000	0.000
234	A	340	MET	0	-0.076	-0.029	46.205	0.005	0.005	0.000	0.000	0.000	0.000
235	A	341	THR	0	0.018	0.004	47.115	0.000	0.000	0.000	0.000	0.000	0.000
236	A	342	SER	0	-0.024	-0.023	44.707	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	343	GLU	-1	-0.750	-0.853	46.737	0.045	0.045	0.000	0.000	0.000	0.000
238	A	344	THR	0	-0.047	-0.024	49.566	0.004	0.004	0.000	0.000	0.000	0.000
239	A	345	THR	0	-0.021	-0.026	52.006	0.003	0.003	0.000	0.000	0.000	0.000
240	A	346	SER	0	-0.026	-0.016	49.540	0.000	0.000	0.000	0.000	0.000	0.000
241	A	347	CYS	0	-0.034	0.002	51.248	0.001	0.001	0.000	0.000	0.000	0.000
242	A	348	THR	0	0.007	-0.031	53.173	0.007	0.007	0.000	0.000	0.000	0.000
243	A	349	VAL	0	0.041	0.009	51.431	0.006	0.006	0.000	0.000	0.000	0.000
244	A	350	ASP	-1	-0.812	-0.906	48.755	0.098	0.098	0.000	0.000	0.000	0.000
245	A	351	GLY	0	0.022	0.006	49.629	0.009	0.009	0.000	0.000	0.000	0.000
246	A	352	LEU	0	-0.023	0.011	51.927	0.007	0.007	0.000	0.000	0.000	0.000
247	A	353	LYS	1	0.962	0.988	45.277	-0.143	-0.143	0.000	0.000	0.000	0.000
248	A	354	ALA	0	-0.006	0.003	47.127	0.012	0.012	0.000	0.000	0.000	0.000
249	A	355	THR	0	-0.009	-0.029	48.162	0.009	0.009	0.000	0.000	0.000	0.000
250	A	356	LYS	1	0.826	0.923	49.668	-0.151	-0.151	0.000	0.000	0.000	0.000
251	A	357	LYS	1	0.896	0.955	40.132	-0.208	-0.208	0.000	0.000	0.000	0.000
252	A	358	PHE	0	0.040	0.014	46.075	0.014	0.014	0.000	0.000	0.000	0.000
253	A	359	LEU	0	-0.008	-0.017	47.605	0.009	0.009	0.000	0.000	0.000	0.000
254	A	360	GLN	0	0.003	0.002	47.205	0.007	0.007	0.000	0.000	0.000	0.000
255	A	361	CYS	0	-0.097	-0.010	43.463	0.018	0.018	0.000	0.000	0.000	0.000
256	A	362	LEU	0	0.008	0.024	45.046	0.013	0.013	0.000	0.000	0.000	0.000
257	A	363	GLY	0	-0.006	0.000	47.476	0.003	0.003	0.000	0.000	0.000	0.000
258	A	364	ARG	1	0.777	0.901	38.615	-0.329	-0.329	0.000	0.000	0.000	0.000
259	A	365	TYR	0	0.048	0.012	37.801	0.018	0.018	0.000	0.000	0.000	0.000
260	A	366	GLY	0	0.039	0.030	42.780	0.006	0.006	0.000	0.000	0.000	0.000
261	A	367	ASN	0	-0.035	-0.009	45.235	0.002	0.002	0.000	0.000	0.000	0.000
262	A	368	THR	0	0.031	-0.007	44.938	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	369	PRO	0	-0.025	-0.004	44.608	0.012	0.012	0.000	0.000	0.000	0.000
264	A	370	PHE	0	-0.001	-0.011	40.664	0.008	0.008	0.000	0.000	0.000	0.000
265	A	371	LEU	0	0.024	0.010	37.085	0.003	0.003	0.000	0.000	0.000	0.000
266	A	372	PHE	0	0.016	-0.002	33.649	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	373	PRO	0	0.024	0.023	30.185	0.009	0.009	0.000	0.000	0.000	0.000
268	A	374	LEU	0	-0.036	-0.024	30.485	-0.034	-0.034	0.000	0.000	0.000	0.000
269	A	375	TYR	0	-0.022	-0.027	27.755	0.022	0.022	0.000	0.000	0.000	0.000
270	A	376	GLY	0	0.036	0.022	29.168	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	377	GLN	0	-0.067	-0.064	28.936	0.058	0.058	0.000	0.000	0.000	0.000
272	A	378	GLY	0	0.008	0.011	25.856	0.022	0.022	0.000	0.000	0.000	0.000
273	A	379	GLU	-1	-0.893	-0.938	24.014	0.678	0.678	0.000	0.000	0.000	0.000
274	A	380	LEU	0	-0.031	-0.013	23.910	0.076	0.076	0.000	0.000	0.000	0.000
275	A	381	PRO	0	0.005	-0.003	22.220	0.049	0.049	0.000	0.000	0.000	0.000
276	A	382	GLN	0	-0.017	-0.008	19.359	0.142	0.142	0.000	0.000	0.000	0.000
277	A	383	CYS	0	-0.060	-0.020	19.644	0.150	0.150	0.000	0.000	0.000	0.000
278	A	384	PHE	0	0.028	-0.003	21.368	0.083	0.083	0.000	0.000	0.000	0.000
279	A	385	CYS	0	-0.004	0.006	16.446	0.023	0.023	0.000	0.000	0.000	0.000
280	A	386	ARG	1	0.926	0.985	15.987	-1.605	-1.605	0.000	0.000	0.000	0.000
281	A	387	MET	0	-0.025	-0.002	17.535	0.136	0.136	0.000	0.000	0.000	0.000
282	A	388	CYS	0	0.002	0.012	16.019	0.108	0.108	0.000	0.000	0.000	0.000
283	A	389	ALA	0	0.019	0.021	13.040	0.088	0.088	0.000	0.000	0.000	0.000
284	A	390	VAL	0	-0.089	-0.037	13.620	0.343	0.343	0.000	0.000	0.000	0.000
285	A	391	PHE	0	-0.041	-0.019	16.189	0.032	0.032	0.000	0.000	0.000	0.000
286	A	392	GLY	0	0.003	0.013	12.053	-0.072	-0.072	0.000	0.000	0.000	0.000
287	A	393	GLY	0	-0.011	0.002	11.275	0.029	0.029	0.000	0.000	0.000	0.000
288	A	394	ILE	0	-0.044	-0.030	6.452	0.387	0.387	0.000	0.000	0.000	0.000
289	A	395	TYR	0	0.034	-0.016	8.931	-0.521	-0.521	0.000	0.000	0.000	0.000
290	A	396	CYS	0	-0.066	-0.026	8.143	0.326	0.326	0.000	0.000	0.000	0.000
291	A	397	LEU	0	0.014	0.014	9.887	-0.108	-0.108	0.000	0.000	0.000	0.000
292	A	398	ARG	1	0.867	0.934	9.858	0.013	0.013	0.000	0.000	0.000	0.000
293	A	399	HIS	0	-0.068	-0.043	8.783	-0.251	-0.251	0.000	0.000	0.000	0.000
294	A	400	SER	0	0.040	-0.006	13.011	0.190	0.190	0.000	0.000	0.000	0.000
295	A	401	VAL	0	-0.022	-0.020	15.516	-0.211	-0.211	0.000	0.000	0.000	0.000
296	A	402	GLN	0	0.019	0.028	17.775	0.163	0.163	0.000	0.000	0.000	0.000
297	A	403	CYS	0	-0.043	-0.018	20.394	0.073	0.073	0.000	0.000	0.000	0.000
298	A	404	LEU	0	0.039	0.026	20.627	-0.066	-0.066	0.000	0.000	0.000	0.000
299	A	405	VAL	0	0.024	0.007	21.236	0.013	0.013	0.000	0.000	0.000	0.000
300	A	406	VAL	0	0.001	-0.009	23.800	0.043	0.043	0.000	0.000	0.000	0.000
301	A	407	ASP	-1	-0.818	-0.890	26.884	-0.357	-0.357	0.000	0.000	0.000	0.000
302	A	408	LYS	1	0.840	0.915	28.749	0.434	0.434	0.000	0.000	0.000	0.000
303	A	409	GLU	-1	-0.925	-0.951	32.234	-0.201	-0.201	0.000	0.000	0.000	0.000
304	A	410	SER	0	-0.050	-0.060	30.123	0.026	0.026	0.000	0.000	0.000	0.000
305	A	411	ARG	1	0.771	0.853	31.678	0.289	0.289	0.000	0.000	0.000	0.000
306	A	412	LYS	1	0.907	0.970	27.102	0.143	0.143	0.000	0.000	0.000	0.000
307	A	413	CYS	0	-0.006	0.006	22.064	-0.056	-0.056	0.000	0.000	0.000	0.000
308	A	414	LYS	1	0.810	0.897	22.680	0.503	0.503	0.000	0.000	0.000	0.000
309	A	415	ALA	0	0.018	-0.012	18.260	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	416	VAL	0	0.005	0.024	15.700	0.065	0.065	0.000	0.000	0.000	0.000
311	A	417	ILE	0	-0.005	-0.002	17.031	-0.120	-0.120	0.000	0.000	0.000	0.000
312	A	418	ASP	-1	-0.726	-0.853	11.642	-2.458	-2.458	0.000	0.000	0.000	0.000
313	A	419	GLN	0	0.048	0.035	14.122	0.186	0.186	0.000	0.000	0.000	0.000
314	A	420	PHE	0	-0.062	-0.027	10.874	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	421	GLY	0	-0.001	0.012	14.092	-0.110	-0.110	0.000	0.000	0.000	0.000
316	A	422	GLN	0	-0.038	-0.018	9.096	-0.408	-0.408	0.000	0.000	0.000	0.000
317	A	423	ARG	1	0.820	0.878	13.855	1.105	1.105	0.000	0.000	0.000	0.000
318	A	424	ILE	0	-0.057	-0.017	10.940	-0.056	-0.056	0.000	0.000	0.000	0.000
319	A	425	ILE	0	0.024	-0.001	14.641	0.163	0.163	0.000	0.000	0.000	0.000
320	A	426	SER	0	-0.019	-0.028	15.864	0.074	0.074	0.000	0.000	0.000	0.000
321	A	427	LYS	1	0.851	0.933	18.296	-0.121	-0.121	0.000	0.000	0.000	0.000
322	A	428	HIS	0	0.050	0.043	20.517	-0.058	-0.058	0.000	0.000	0.000	0.000
323	A	429	PHE	0	0.002	0.018	18.843	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	430	ILE	0	0.000	0.000	20.614	0.009	0.009	0.000	0.000	0.000	0.000
325	A	431	ILE	0	0.007	0.000	20.870	-0.029	-0.029	0.000	0.000	0.000	0.000
326	A	432	GLU	-1	-0.820	-0.860	22.731	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	433	ASP	-1	-0.703	-0.813	24.727	-0.146	-0.146	0.000	0.000	0.000	0.000
328	A	434	SER	0	-0.094	-0.072	24.998	-0.050	-0.050	0.000	0.000	0.000	0.000
329	A	435	TYR	0	0.019	0.012	19.662	-0.087	-0.087	0.000	0.000	0.000	0.000
330	A	436	LEU	0	-0.012	0.005	24.420	-0.061	-0.061	0.000	0.000	0.000	0.000
331	A	437	SER	0	0.036	0.017	27.308	0.023	0.023	0.000	0.000	0.000	0.000
332	A	438	GLU	-1	-0.796	-0.901	29.114	-0.279	-0.279	0.000	0.000	0.000	0.000
333	A	439	ASN	0	-0.031	-0.015	32.535	0.031	0.031	0.000	0.000	0.000	0.000
334	A	440	THR	0	-0.007	-0.004	29.484	0.014	0.014	0.000	0.000	0.000	0.000
335	A	441	CYS	0	-0.007	-0.007	31.137	0.030	0.030	0.000	0.000	0.000	0.000
336	A	442	SER	0	-0.021	0.006	34.032	0.022	0.022	0.000	0.000	0.000	0.000
337	A	443	ARG	1	0.805	0.886	37.385	0.129	0.129	0.000	0.000	0.000	0.000
338	A	444	VAL	0	-0.020	0.006	34.506	0.017	0.017	0.000	0.000	0.000	0.000
339	A	445	GLN	0	-0.040	-0.020	37.821	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	446	TYR	0	-0.043	-0.051	32.028	0.008	0.008	0.000	0.000	0.000	0.000
341	A	447	ARG	1	0.816	0.904	37.930	-0.040	-0.040	0.000	0.000	0.000	0.000
342	A	448	GLN	0	-0.015	-0.017	36.390	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	449	ILE	0	-0.024	0.005	35.128	0.013	0.013	0.000	0.000	0.000	0.000
344	A	450	SER	0	-0.020	-0.019	38.209	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	451	ARG	1	0.771	0.876	34.125	-0.090	-0.090	0.000	0.000	0.000	0.000
346	A	452	ALA	0	0.050	0.017	38.800	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	453	VAL	0	-0.051	-0.023	35.016	0.019	0.019	0.000	0.000	0.000	0.000
348	A	454	LEU	0	0.024	0.017	38.432	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	455	ILE	0	-0.020	-0.004	36.718	0.018	0.018	0.000	0.000	0.000	0.000
350	A	456	THR	0	0.035	0.012	40.820	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	457	ASP	-1	-0.829	-0.927	43.497	0.106	0.106	0.000	0.000	0.000	0.000
352	A	458	GLY	0	-0.009	-0.016	45.943	0.004	0.004	0.000	0.000	0.000	0.000
353	A	459	SER	0	-0.035	-0.041	46.818	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	460	VAL	0	0.002	-0.018	47.303	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	461	LEU	0	-0.034	-0.008	49.788	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	462	ARG	1	0.817	0.919	50.919	-0.088	-0.088	0.000	0.000	0.000	0.000
357	A	463	THR	0	-0.017	-0.024	50.494	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	464	ASP	-1	-0.917	-0.952	51.992	0.157	0.157	0.000	0.000	0.000	0.000
359	A	465	ALA	0	0.006	0.005	48.698	0.005	0.005	0.000	0.000	0.000	0.000
360	A	466	ASP	-1	-0.796	-0.886	45.760	0.193	0.193	0.000	0.000	0.000	0.000
361	A	467	GLN	0	-0.026	-0.026	41.282	0.015	0.015	0.000	0.000	0.000	0.000
362	A	468	GLN	0	0.023	0.025	43.751	0.014	0.014	0.000	0.000	0.000	0.000
363	A	469	VAL	0	-0.011	0.002	39.595	0.003	0.003	0.000	0.000	0.000	0.000
364	A	470	SER	0	0.034	0.021	42.652	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	471	ILE	0	-0.011	0.003	42.535	0.001	0.001	0.000	0.000	0.000	0.000
366	A	472	LEU	0	-0.005	0.014	44.873	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	473	THR	0	-0.043	-0.040	46.604	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	474	VAL	0	-0.010	-0.009	48.727	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	475	PRO	0	-0.010	-0.008	50.041	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	476	ALA	0	0.039	0.037	51.927	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	477	GLU	-1	-0.836	-0.894	52.950	0.035	0.035	0.000	0.000	0.000	0.000
372	A	478	GLU	-1	-0.919	-0.955	55.365	0.012	0.012	0.000	0.000	0.000	0.000
373	A	479	PRO	0	-0.008	-0.006	54.966	0.001	0.001	0.000	0.000	0.000	0.000
374	A	480	GLY	0	-0.002	-0.007	53.203	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	481	SER	0	-0.064	-0.019	50.548	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	482	PHE	0	0.017	0.001	46.778	0.004	0.004	0.000	0.000	0.000	0.000
377	A	483	ALA	0	-0.033	-0.010	48.445	0.001	0.001	0.000	0.000	0.000	0.000
378	A	484	VAL	0	-0.017	-0.005	45.054	0.002	0.002	0.000	0.000	0.000	0.000
379	A	485	ARG	1	0.811	0.896	38.421	-0.124	-0.124	0.000	0.000	0.000	0.000
380	A	486	VAL	0	0.027	0.007	43.365	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	487	ILE	0	-0.022	-0.013	38.759	0.008	0.008	0.000	0.000	0.000	0.000
382	A	488	GLU	-1	-0.763	-0.846	41.011	0.141	0.141	0.000	0.000	0.000	0.000
383	A	489	LEU	0	-0.009	-0.003	35.756	0.013	0.013	0.000	0.000	0.000	0.000
384	A	490	CYS	0	0.020	0.043	39.692	0.001	0.001	0.000	0.000	0.000	0.000
385	A	491	SER	0	0.049	0.009	37.704	0.023	0.023	0.000	0.000	0.000	0.000
386	A	492	SER	0	-0.053	-0.049	36.801	0.028	0.028	0.000	0.000	0.000	0.000
387	A	493	THR	0	0.012	-0.006	35.248	0.023	0.023	0.000	0.000	0.000	0.000
388	A	494	MET	0	-0.031	-0.006	31.529	0.008	0.008	0.000	0.000	0.000	0.000
389	A	495	THR	0	0.079	0.035	31.595	0.004	0.004	0.000	0.000	0.000	0.000
390	A	496	CYS	0	-0.035	0.004	33.447	-0.023	-0.023	0.000	0.000	0.000	0.000
391	A	497	MET	0	0.000	0.024	35.747	0.016	0.016	0.000	0.000	0.000	0.000
392	A	498	LYS	1	0.891	0.943	36.868	-0.291	-0.291	0.000	0.000	0.000	0.000
393	A	499	GLY	0	-0.004	-0.003	39.905	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	500	THR	0	-0.045	-0.032	39.596	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	501	TYR	0	-0.042	-0.032	40.741	0.016	0.016	0.000	0.000	0.000	0.000
396	A	502	LEU	0	-0.010	0.001	34.674	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	503	VAL	0	0.008	-0.003	38.979	0.009	0.009	0.000	0.000	0.000	0.000
398	A	504	HIS	0	0.032	0.033	34.268	-0.029	-0.029	0.000	0.000	0.000	0.000
399	A	505	LEU	0	0.017	0.012	39.547	0.004	0.004	0.000	0.000	0.000	0.000
400	A	506	THR	0	-0.041	-0.045	38.478	0.003	0.003	0.000	0.000	0.000	0.000
401	A	507	CYS	0	-0.010	0.013	41.061	0.006	0.006	0.000	0.000	0.000	0.000
402	A	508	MET	0	0.022	0.024	41.465	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	509	SER	0	0.000	-0.019	41.433	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	510	SER	0	-0.039	-0.022	43.585	0.001	0.001	0.000	0.000	0.000	0.000
405	A	511	LYS	1	0.880	0.939	46.308	0.016	0.016	0.000	0.000	0.000	0.000
406	A	512	THR	0	0.025	-0.007	43.090	0.003	0.003	0.000	0.000	0.000	0.000
407	A	513	ALA	0	0.009	-0.008	40.533	0.008	0.008	0.000	0.000	0.000	0.000
408	A	514	ARG	1	0.809	0.885	42.549	0.034	0.034	0.000	0.000	0.000	0.000
409	A	515	GLU	-1	-0.877	-0.927	44.834	-0.026	-0.026	0.000	0.000	0.000	0.000
410	A	516	ASP	-1	-0.751	-0.834	44.821	0.008	0.008	0.000	0.000	0.000	0.000
411	A	517	LEU	0	-0.019	-0.013	42.133	0.009	0.009	0.000	0.000	0.000	0.000
412	A	518	GLU	-1	-0.854	-0.918	46.392	0.009	0.009	0.000	0.000	0.000	0.000
413	A	519	ARG	1	0.868	0.904	48.060	-0.019	-0.019	0.000	0.000	0.000	0.000
414	A	520	VAL	0	-0.017	-0.014	47.862	0.004	0.004	0.000	0.000	0.000	0.000
415	A	521	VAL	0	0.014	0.009	45.439	0.007	0.007	0.000	0.000	0.000	0.000
416	A	522	GLN	0	0.008	0.000	48.402	0.005	0.005	0.000	0.000	0.000	0.000
417	A	523	LYS	1	0.827	0.916	51.911	-0.045	-0.045	0.000	0.000	0.000	0.000
418	A	524	LEU	0	-0.021	0.000	48.073	0.004	0.004	0.000	0.000	0.000	0.000
419	A	525	PHE	0	-0.022	-0.022	46.220	0.007	0.007	0.000	0.000	0.000	0.000
420	A	526	THR	0	0.029	0.004	50.459	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	527	PRO	0	0.001	0.001	49.404	0.006	0.006	0.000	0.000	0.000	0.000
422	A	528	TYR	0	0.042	0.034	50.362	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	529	THR	0	-0.033	-0.048	51.460	0.009	0.009	0.000	0.000	0.000	0.000
424	A	530	GLU	-1	-0.899	-0.957	53.755	0.033	0.033	0.000	0.000	0.000	0.000
425	A	531	ILE	0	0.025	0.021	57.007	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	532	GLU	0	0.038	0.033	52.146	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	533	ALA	0	-0.016	-0.003	57.635	0.003	0.003	0.000	0.000	0.000	0.000
428	A	534	GLU	-1	-0.910	-0.942	58.729	0.039	0.039	0.000	0.000	0.000	0.000
429	A	535	ASN	0	-0.077	-0.049	60.290	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	536	GLU	-1	-0.860	-0.911	56.336	0.048	0.048	0.000	0.000	0.000	0.000
431	A	537	GLN	0	-0.052	-0.022	57.157	0.007	0.007	0.000	0.000	0.000	0.000
432	A	538	VAL	0	-0.012	-0.021	56.482	0.002	0.002	0.000	0.000	0.000	0.000
433	A	539	GLU	-1	-0.856	-0.909	54.997	0.095	0.095	0.000	0.000	0.000	0.000
434	A	540	LYS	1	0.871	0.925	52.902	-0.046	-0.046	0.000	0.000	0.000	0.000
435	A	541	PRO	0	-0.052	0.000	48.599	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	542	ARG	1	0.827	0.919	47.069	-0.077	-0.077	0.000	0.000	0.000	0.000
437	A	543	LEU	0	-0.021	-0.013	43.901	0.010	0.010	0.000	0.000	0.000	0.000
438	A	544	LEU	0	-0.064	-0.035	42.501	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	545	TRP	0	0.036	-0.011	35.324	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	546	ALA	0	0.015	0.006	40.912	0.014	0.014	0.000	0.000	0.000	0.000
441	A	547	LEU	0	-0.008	0.020	34.305	-0.011	-0.011	0.000	0.000	0.000	0.000
442	A	548	TYR	0	0.023	0.006	38.836	0.019	0.019	0.000	0.000	0.000	0.000
443	A	549	PHE	0	0.034	0.006	33.474	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	550	ASN	0	0.010	0.005	37.644	0.011	0.011	0.000	0.000	0.000	0.000
445	A	551	MET	0	-0.020	-0.004	30.370	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	552	ARG	1	0.883	0.926	30.481	0.131	0.131	0.000	0.000	0.000	0.000
447	A	553	ASP	-1	-0.779	-0.837	33.178	0.057	0.057	0.000	0.000	0.000	0.000
448	A	554	SER	0	0.000	-0.026	31.010	-0.005	-0.005	0.000	0.000	0.000	0.000
449	A	555	SER	0	-0.080	-0.063	33.637	0.004	0.004	0.000	0.000	0.000	0.000
450	A	556	ASP	-1	-0.864	-0.948	34.872	0.064	0.064	0.000	0.000	0.000	0.000
451	A	557	ILE	0	-0.001	0.019	34.841	-0.009	-0.009	0.000	0.000	0.000	0.000
452	A	558	SER	0	0.013	0.009	35.176	0.004	0.004	0.000	0.000	0.000	0.000
453	A	559	ARG	1	0.903	0.917	29.662	0.047	0.047	0.000	0.000	0.000	0.000
454	A	560	ASP	-1	-0.875	-0.933	34.678	-0.059	-0.059	0.000	0.000	0.000	0.000
455	A	561	CYS	0	-0.066	-0.015	36.668	-0.009	-0.009	0.000	0.000	0.000	0.000
456	A	562	TYR	0	-0.025	-0.047	31.593	-0.006	-0.006	0.000	0.000	0.000	0.000
457	A	563	ASN	0	-0.067	-0.034	34.179	0.027	0.027	0.000	0.000	0.000	0.000
458	A	564	ASP	-1	-0.919	-0.969	32.846	-0.227	-0.227	0.000	0.000	0.000	0.000
459	A	565	LEU	0	0.008	0.018	28.908	-0.018	-0.018	0.000	0.000	0.000	0.000
460	A	566	PRO	0	0.031	0.010	27.493	0.026	0.026	0.000	0.000	0.000	0.000
461	A	567	SER	0	-0.017	-0.019	29.320	0.013	0.013	0.000	0.000	0.000	0.000
462	A	568	ASN	0	-0.063	-0.027	24.100	0.014	0.014	0.000	0.000	0.000	0.000
463	A	569	VAL	0	0.027	0.014	24.485	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	570	TYR	0	-0.038	-0.029	24.477	0.018	0.018	0.000	0.000	0.000	0.000
465	A	571	VAL	0	0.010	0.006	25.569	-0.016	-0.016	0.000	0.000	0.000	0.000
466	A	572	CYS	0	-0.028	0.004	25.265	0.050	0.050	0.000	0.000	0.000	0.000
467	A	573	SER	0	0.011	-0.001	27.326	-0.031	-0.031	0.000	0.000	0.000	0.000
468	A	574	GLY	0	0.047	0.022	28.306	0.023	0.023	0.000	0.000	0.000	0.000
469	A	575	PRO	0	-0.045	-0.034	29.106	0.015	0.015	0.000	0.000	0.000	0.000
470	A	576	ASP	-1	-0.799	-0.884	31.733	0.133	0.133	0.000	0.000	0.000	0.000
471	A	577	SER	0	0.041	0.000	35.240	0.016	0.016	0.000	0.000	0.000	0.000
472	A	578	GLY	0	0.026	0.034	38.068	0.003	0.003	0.000	0.000	0.000	0.000
473	A	579	LEU	0	-0.009	-0.002	37.922	0.007	0.007	0.000	0.000	0.000	0.000
474	A	580	GLY	0	0.045	0.019	36.869	0.016	0.016	0.000	0.000	0.000	0.000
475	A	581	ASN	0	0.043	0.007	31.622	-0.033	-0.033	0.000	0.000	0.000	0.000
476	A	582	ASP	-1	-0.894	-0.957	33.275	0.223	0.223	0.000	0.000	0.000	0.000
477	A	583	ASN	0	-0.016	0.001	33.943	0.006	0.006	0.000	0.000	0.000	0.000
478	A	584	ALA	0	0.073	0.029	29.284	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	585	VAL	0	0.004	0.000	29.883	0.010	0.010	0.000	0.000	0.000	0.000
480	A	586	LYS	1	0.907	0.964	31.257	-0.174	-0.174	0.000	0.000	0.000	0.000
481	A	587	GLN	0	0.030	0.027	29.383	-0.009	-0.009	0.000	0.000	0.000	0.000
482	A	588	ALA	0	0.039	0.017	26.798	-0.008	-0.008	0.000	0.000	0.000	0.000
483	A	589	GLU	-1	-0.919	-0.961	27.992	0.309	0.309	0.000	0.000	0.000	0.000
484	A	590	THR	0	-0.034	-0.031	30.365	-0.009	-0.009	0.000	0.000	0.000	0.000
485	A	591	LEU	0	-0.008	-0.014	25.973	-0.013	-0.013	0.000	0.000	0.000	0.000
486	A	592	PHE	0	0.004	-0.007	24.440	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	593	GLN	0	-0.030	-0.018	27.493	-0.016	-0.016	0.000	0.000	0.000	0.000
488	A	594	GLN	0	-0.054	-0.027	29.235	-0.020	-0.020	0.000	0.000	0.000	0.000
489	A	595	ILE	0	-0.041	-0.018	22.976	-0.013	-0.013	0.000	0.000	0.000	0.000
490	A	596	CYS	0	-0.047	-0.014	24.141	0.025	0.025	0.000	0.000	0.000	0.000
491	A	597	PRO	0	0.022	0.020	26.733	0.013	0.013	0.000	0.000	0.000	0.000
492	A	598	ASN	0	-0.086	-0.065	30.384	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	599	GLU	-1	-0.895	-0.923	26.189	0.492	0.492	0.000	0.000	0.000	0.000
494	A	600	ASP	-1	-0.850	-0.915	29.135	0.428	0.428	0.000	0.000	0.000	0.000
495	A	601	PHE	0	0.022	0.010	27.012	0.047	0.047	0.000	0.000	0.000	0.000
496	A	602	CYS	0	-0.046	-0.011	25.924	0.009	0.009	0.000	0.000	0.000	0.000
497	A	603	PRO	0	0.030	0.022	26.609	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	604	ALA	0	0.026	0.019	26.267	0.060	0.060	0.000	0.000	0.000	0.000
499	A	605	PRO	0	-0.065	-0.024	22.932	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	606	PRO	-1	-0.924	-0.951	23.467	0.919	0.919	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)