FMO DATABASE

FMODB ID: GR8K1

Calculation Name: 3VMF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-triphosphate

Ligand 3-letter code: GTP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VMF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YAV0

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	427
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7800753.109328
FMO2-HF: Nuclear repulsion	7635121.617497
FMO2-HF: Total energy	-165631.491831
FMO2-MP2: Total energy	-166118.165973

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:4:LYS)

Summations of interaction energy for fragment #1(A:4:LYS)

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.
-163.682	-161.66	38.963	-19.634	-21.349	-0.251

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.618 / q_NPA : 1.795

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	6	HIS	0	0.061	0.056	3.616	-5.517	-4.125	-0.001	-0.555	-0.835	-0.001
77	A	80	GLU	-1	-0.852	-0.910	1.696	-167.819	-171.139	21.002	-10.189	-7.493	-0.125
78	A	81	THR	0	-0.015	-0.016	3.447	6.357	7.045	0.004	-0.291	-0.400	-0.001
79	A	82	LYS	1	0.923	0.952	1.778	16.597	14.569	9.921	-4.443	-3.450	-0.058
80	A	83	LYS	1	0.843	0.933	2.505	42.162	44.042	2.089	-1.454	-2.516	-0.021
81	A	84	TYR	0	-0.046	-0.061	2.519	-14.946	-13.550	4.254	-1.537	-4.113	-0.024
82	A	85	VAL	0	0.010	0.014	2.458	-13.064	-11.148	1.695	-1.144	-2.467	-0.021
83	A	86	PHE	0	0.016	-0.011	4.457	5.720	5.818	-0.001	-0.021	-0.075	0.000
4	A	7	MET	0	-0.050	-0.007	6.242	4.406	4.406	0.000	0.000	0.000	0.000
5	A	8	ASN	0	-0.048	-0.034	8.904	0.488	0.488	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.010	0.005	11.106	1.947	1.947	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.023	0.016	14.051	0.789	0.789	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.017	-0.007	16.799	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.007	-0.010	19.252	1.381	1.381	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.044	0.008	22.756	-0.240	-0.240	0.000	0.000	0.000	0.000
11	A	14	HIS	0	0.036	0.049	25.932	-0.264	-0.264	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.016	-0.004	28.108	-0.815	-0.815	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.837	-0.923	29.655	-18.896	-18.896	0.000	0.000	0.000	0.000
14	A	17	HIS	0	-0.074	-0.031	26.780	-0.660	-0.660	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.027	0.014	25.206	-0.411	-0.411	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.830	0.929	21.604	22.985	22.985	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.098	0.030	20.491	-0.899	-0.899	0.000	0.000	0.000	0.000
18	A	21	THR	0	-0.045	-0.024	20.904	-0.693	-0.693	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.010	0.005	17.482	-0.552	-0.552	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.007	0.004	15.350	-1.544	-1.544	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.052	0.019	16.177	-1.780	-1.780	0.000	0.000	0.000	0.000
22	A	25	HIS	0	-0.085	-0.051	17.667	-1.049	-1.049	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.011	0.000	11.592	-0.463	-0.463	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.007	-0.011	11.998	-2.083	-2.083	0.000	0.000	0.000	0.000
25	A	28	TYR	0	-0.092	-0.069	13.766	-1.028	-1.028	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.923	0.963	15.154	27.903	27.903	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.035	-0.013	7.798	-0.540	-0.540	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.011	0.012	10.331	-3.631	-3.631	0.000	0.000	0.000	0.000
29	A	32	TYR	0	0.008	-0.002	6.359	-1.542	-1.542	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.067	-0.036	12.881	1.771	1.771	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.850	-0.921	16.752	-28.174	-28.174	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.799	-0.876	19.093	-25.414	-25.414	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.848	0.916	21.700	21.546	21.546	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.913	0.950	19.185	29.685	29.685	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.014	0.011	21.111	0.568	0.568	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.886	0.932	23.407	20.443	20.443	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.861	-0.921	26.446	-20.043	-20.043	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.028	-0.013	23.264	0.710	0.710	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.842	-0.913	27.309	-20.715	-20.715	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.843	-0.915	28.951	-18.817	-18.817	0.000	0.000	0.000	0.000
41	A	44	GLN	0	0.010	-0.006	30.025	0.447	0.447	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.006	0.004	29.834	0.462	0.462	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.820	0.898	31.907	18.131	18.131	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.012	-0.007	34.254	0.366	0.366	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.899	0.952	34.252	17.592	17.592	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.013	0.018	36.743	0.066	0.066	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.878	0.941	32.388	17.679	17.679	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.780	-0.876	30.981	-18.832	-18.832	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.015	-0.017	29.102	-0.458	-0.458	0.000	0.000	0.000	0.000
50	A	53	PHE	0	-0.029	-0.018	27.499	-0.692	-0.692	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.828	0.919	24.652	21.770	21.770	0.000	0.000	0.000	0.000
52	A	55	PHE	0	0.006	-0.002	20.763	-0.473	-0.473	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.044	0.020	22.043	-1.003	-1.003	0.000	0.000	0.000	0.000
54	A	57	TRP	0	-0.017	-0.015	23.774	-0.196	-0.196	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.001	0.021	18.505	0.132	0.132	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.090	-0.043	17.938	-0.989	-0.989	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.769	-0.854	21.874	-23.100	-23.100	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.840	0.900	21.286	27.577	27.577	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.032	0.002	27.313	0.941	0.941	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.916	0.950	30.321	17.467	17.467	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.712	-0.845	33.729	-17.361	-17.361	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.718	-0.852	27.632	-22.313	-22.313	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.837	0.918	26.542	21.740	21.740	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.953	-0.988	32.032	-16.296	-16.296	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.833	0.886	34.256	17.496	17.496	0.000	0.000	0.000	0.000
66	A	69	GLY	0	-0.071	-0.019	31.501	0.265	0.265	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.045	-0.029	29.617	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.030	0.007	24.290	0.243	0.243	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.090	-0.043	27.480	0.466	0.466	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.937	-0.990	26.693	-22.393	-22.393	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.021	0.007	21.532	-0.516	-0.516	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.004	0.011	18.883	0.056	0.056	0.000	0.000	0.000	0.000
73	A	76	PHE	0	-0.015	-0.010	16.504	-0.728	-0.728	0.000	0.000	0.000	0.000
74	A	77	MET	0	-0.023	-0.016	14.145	0.841	0.841	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.890	0.955	8.549	51.130	51.130	0.000	0.000	0.000	0.000
76	A	79	PHE	0	-0.017	-0.006	7.683	2.699	2.699	0.000	0.000	0.000	0.000
84	A	87	THR	0	0.018	0.011	7.918	2.895	2.895	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.065	-0.031	11.412	0.797	0.797	0.000	0.000	0.000	0.000
86	A	89	ILE	0	0.007	0.004	13.522	1.249	1.249	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.795	-0.896	17.253	-27.297	-27.297	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.027	0.005	19.655	0.663	0.663	0.000	0.000	0.000	0.000
89	A	92	PRO	0	-0.009	0.012	23.020	0.284	0.284	0.000	0.000	0.000	0.000
90	A	93	GLY	0	-0.006	-0.032	26.746	-0.114	-0.114	0.000	0.000	0.000	0.000
91	A	94	HIS	0	0.002	0.017	28.425	0.223	0.223	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.897	0.925	31.840	16.352	16.352	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.898	-0.926	34.348	-16.632	-16.632	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.008	-0.012	30.198	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.019	0.012	29.298	-0.836	-0.836	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.932	0.966	28.959	18.256	18.256	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.028	-0.016	27.092	-0.184	-0.184	0.000	0.000	0.000	0.000
98	A	101	MET	0	0.011	0.030	24.282	-0.680	-0.680	0.000	0.000	0.000	0.000
99	A	102	ILE	0	0.020	0.003	24.176	-0.910	-0.910	0.000	0.000	0.000	0.000
100	A	103	THR	0	-0.037	-0.014	24.551	-0.764	-0.764	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.038	0.019	20.980	-0.986	-0.986	0.000	0.000	0.000	0.000
102	A	105	ALA	0	-0.040	-0.037	19.912	-1.427	-1.427	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.066	-0.039	20.723	-0.697	-0.697	0.000	0.000	0.000	0.000
104	A	107	GLN	0	0.011	0.005	17.815	-0.310	-0.310	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.017	-0.015	15.814	-2.287	-2.287	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.738	-0.843	12.045	-43.672	-43.672	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.032	-0.021	13.652	0.509	0.509	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.008	0.002	15.493	0.120	0.120	0.000	0.000	0.000	0.000
109	A	112	ILE	0	0.004	0.004	13.793	-0.241	-0.241	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.012	-0.005	17.920	1.125	1.125	0.000	0.000	0.000	0.000
111	A	114	VAL	0	-0.019	-0.012	20.444	0.003	0.003	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.023	-0.013	22.842	0.996	0.996	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.040	-0.051	26.321	-0.320	-0.320	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.066	0.023	28.641	0.442	0.442	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.810	0.897	30.282	18.454	18.454	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.895	0.942	33.182	15.913	15.913	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.015	0.022	36.794	0.104	0.104	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.760	-0.850	31.675	-19.180	-19.180	0.000	0.000	0.000	0.000
119	A	122	PHE	0	-0.018	0.011	30.478	-0.353	-0.353	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.742	-0.866	33.066	-17.093	-17.093	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.032	0.021	35.634	0.169	0.169	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.012	0.019	31.869	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	MET	0	-0.009	-0.015	31.379	-0.570	-0.570	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.018	-0.003	33.709	0.415	0.415	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.031	-0.040	36.186	-0.464	-0.464	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.845	-0.907	37.330	-15.329	-15.329	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.024	0.046	34.327	-0.099	-0.099	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.008	-0.055	29.605	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.013	-0.008	27.391	-0.742	-0.742	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.915	0.959	28.717	16.704	16.704	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.759	-0.836	30.845	-18.667	-18.667	0.000	0.000	0.000	0.000
132	A	135	HIS	0	0.030	0.009	25.624	-0.853	-0.853	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.027	0.014	24.583	-0.626	-0.626	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.007	0.009	26.887	-0.328	-0.328	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.019	-0.006	27.754	-0.272	-0.272	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.035	0.022	22.862	-0.245	-0.245	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.866	0.939	23.818	22.797	22.797	0.000	0.000	0.000	0.000
138	A	141	THR	0	-0.087	-0.044	25.758	0.060	0.060	0.000	0.000	0.000	0.000
139	A	142	MET	0	-0.004	-0.004	23.661	0.377	0.377	0.000	0.000	0.000	0.000
140	A	143	GLY	0	-0.012	-0.001	22.508	-0.582	-0.582	0.000	0.000	0.000	0.000
141	A	144	ILE	0	-0.033	-0.001	18.402	-1.284	-1.284	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.808	-0.908	19.761	-24.791	-24.791	0.000	0.000	0.000	0.000
143	A	146	GLN	0	-0.061	-0.025	13.150	-0.304	-0.304	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.015	-0.014	17.895	-0.140	-0.140	0.000	0.000	0.000	0.000
145	A	148	ILE	0	0.029	0.016	13.659	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.025	-0.013	18.086	0.594	0.594	0.000	0.000	0.000	0.000
147	A	150	ALA	0	-0.001	0.007	19.277	-0.216	-0.216	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.008	-0.011	21.215	0.924	0.924	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.058	0.020	23.601	-0.299	-0.299	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.787	0.865	24.953	21.189	21.189	0.000	0.000	0.000	0.000
151	A	154	MET	0	0.001	0.015	25.782	0.924	0.924	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.780	-0.870	27.158	-20.937	-20.937	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.015	0.012	28.977	0.584	0.584	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.078	0.022	31.867	0.118	0.118	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.865	-0.903	35.296	-17.016	-17.016	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.022	-0.013	30.481	0.222	0.222	0.000	0.000	0.000	0.000
157	A	160	ASN	0	-0.031	-0.029	32.177	0.178	0.178	0.000	0.000	0.000	0.000
158	A	161	TYR	0	0.034	0.005	26.325	0.452	0.452	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.804	-0.882	30.185	-17.358	-17.358	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.005	-0.008	30.422	-0.306	-0.306	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.917	0.935	31.495	16.176	16.176	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.744	0.844	32.539	17.592	17.592	0.000	0.000	0.000	0.000
163	A	166	TYR	0	0.012	-0.027	24.286	0.066	0.066	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.841	-0.920	30.064	-18.950	-18.950	0.000	0.000	0.000	0.000
165	A	168	PHE	0	-0.032	0.006	31.738	0.082	0.082	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.014	0.008	28.403	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	170	VAL	0	0.018	0.003	26.747	-0.293	-0.293	0.000	0.000	0.000	0.000
168	A	171	SER	0	-0.041	-0.030	29.216	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.039	-0.016	32.388	0.135	0.135	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.008	-0.010	26.446	0.056	0.056	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.935	0.985	26.419	22.176	22.176	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.944	0.977	30.019	16.310	16.310	0.000	0.000	0.000	0.000
173	A	176	PHE	0	-0.013	-0.009	30.253	0.184	0.184	0.000	0.000	0.000	0.000
174	A	177	MET	0	0.028	0.005	25.352	-0.242	-0.242	0.000	0.000	0.000	0.000
175	A	178	LYS	1	0.978	0.993	29.111	19.106	19.106	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.017	-0.002	30.984	0.139	0.139	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.023	-0.002	28.698	0.294	0.294	0.000	0.000	0.000	0.000
178	A	181	GLY	0	-0.006	0.002	29.405	-0.363	-0.363	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.008	-0.005	22.597	-0.747	-0.747	0.000	0.000	0.000	0.000
180	A	183	GLN	0	0.004	-0.008	23.896	0.480	0.480	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.011	-0.020	24.522	-0.872	-0.872	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.954	-0.978	25.858	-21.516	-21.516	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.907	0.954	21.024	24.655	24.655	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.016	0.016	20.034	-1.138	-1.138	0.000	0.000	0.000	0.000
185	A	188	PRO	0	0.023	0.007	16.651	1.218	1.218	0.000	0.000	0.000	0.000
186	A	189	PHE	0	0.020	0.010	19.905	0.157	0.157	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.013	0.028	16.786	0.595	0.595	0.000	0.000	0.000	0.000
188	A	191	PRO	0	-0.003	0.019	21.067	0.279	0.279	0.000	0.000	0.000	0.000
189	A	192	VAL	0	0.008	-0.002	19.106	-0.583	-0.583	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.036	-0.048	21.783	1.129	1.129	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.019	0.006	20.743	-0.710	-0.710	0.000	0.000	0.000	0.000
192	A	195	TRP	0	-0.024	0.003	21.830	-0.534	-0.534	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.908	0.960	23.821	20.563	20.563	0.000	0.000	0.000	0.000
194	A	197	GLY	0	0.076	0.032	19.438	-0.248	-0.248	0.000	0.000	0.000	0.000
195	A	198	ASP	-1	-0.783	-0.871	18.760	-25.016	-25.016	0.000	0.000	0.000	0.000
196	A	199	ASN	0	0.035	-0.004	18.075	-0.363	-0.363	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.018	0.003	15.240	-1.370	-1.370	0.000	0.000	0.000	0.000
198	A	201	ILE	0	0.025	-0.010	11.962	-2.451	-2.451	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.937	-0.949	13.339	-31.473	-31.473	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.841	0.888	16.205	29.147	29.147	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.047	-0.053	18.999	0.829	0.829	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.020	0.010	22.251	0.279	0.279	0.000	0.000	0.000	0.000
203	A	206	ASN	0	-0.034	-0.028	25.461	1.321	1.321	0.000	0.000	0.000	0.000
204	A	207	MET	0	-0.087	-0.026	23.812	0.664	0.664	0.000	0.000	0.000	0.000
205	A	208	PRO	0	0.028	0.009	25.731	-0.644	-0.644	0.000	0.000	0.000	0.000
206	A	209	TRP	0	0.024	0.020	26.904	-0.447	-0.447	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.048	-0.038	19.225	0.392	0.392	0.000	0.000	0.000	0.000
208	A	211	ASN	0	0.027	0.011	23.234	-0.751	-0.751	0.000	0.000	0.000	0.000
209	A	212	GLY	0	-0.003	0.017	20.700	-0.645	-0.645	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.006	0.012	15.174	-0.067	-0.067	0.000	0.000	0.000	0.000
211	A	214	THR	0	0.012	0.001	13.859	0.749	0.749	0.000	0.000	0.000	0.000
212	A	215	LEU	0	0.004	-0.006	13.411	-1.310	-1.310	0.000	0.000	0.000	0.000
213	A	216	VAL	0	0.028	0.003	7.923	-2.273	-2.273	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.890	-0.921	9.474	-41.746	-41.746	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.002	-0.005	11.610	-1.043	-1.043	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.001	-0.002	8.723	-0.253	-0.253	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.760	-0.862	5.821	-80.421	-80.421	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.041	-0.036	8.321	0.778	0.778	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.008	0.023	10.321	2.799	2.799	0.000	0.000	0.000	0.000
220	A	223	GLN	0	-0.025	0.007	10.650	-2.791	-2.791	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.038	0.013	7.875	1.052	1.052	0.000	0.000	0.000	0.000
222	A	225	PRO	0	-0.008	0.016	10.467	2.962	2.962	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.003	-0.006	12.173	-2.230	-2.230	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.895	0.938	8.440	55.256	55.256	0.000	0.000	0.000	0.000
225	A	228	PRO	0	-0.014	0.008	13.672	0.714	0.714	0.000	0.000	0.000	0.000
226	A	229	VAL	0	0.025	-0.009	14.491	0.894	0.894	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.908	-0.953	16.747	-27.338	-27.338	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.864	0.936	20.078	26.659	26.659	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.030	0.013	21.406	-0.725	-0.725	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.022	0.012	19.443	-0.441	-0.441	0.000	0.000	0.000	0.000
231	A	234	ARG	1	0.759	0.865	21.257	23.737	23.737	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.022	0.013	19.313	-1.509	-1.509	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.014	0.018	21.714	1.226	1.226	0.000	0.000	0.000	0.000
234	A	237	VAL	0	-0.019	0.012	23.021	-1.084	-1.084	0.000	0.000	0.000	0.000
235	A	238	GLN	0	0.046	0.022	21.853	1.689	1.689	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.061	-0.033	24.519	1.635	1.635	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.039	0.033	25.329	-0.697	-0.697	0.000	0.000	0.000	0.000
238	A	241	TYR	0	0.027	0.027	23.668	0.684	0.684	0.000	0.000	0.000	0.000
239	A	242	SER	0	0.000	-0.013	27.701	0.093	0.093	0.000	0.000	0.000	0.000
240	A	243	ILE	0	0.019	0.012	24.207	0.155	0.155	0.000	0.000	0.000	0.000
241	A	244	PRO	0	0.029	0.008	28.304	0.122	0.122	0.000	0.000	0.000	0.000
242	A	245	GLY	0	0.020	0.019	28.194	-0.690	-0.690	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.023	-0.007	25.294	0.035	0.035	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.002	-0.002	27.061	0.298	0.298	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.015	-0.008	28.669	-0.454	-0.454	0.000	0.000	0.000	0.000
246	A	249	VAL	0	0.016	-0.001	22.672	-0.223	-0.223	0.000	0.000	0.000	0.000
247	A	250	PRO	0	-0.014	0.009	24.337	0.056	0.056	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.004	-0.008	19.592	-0.963	-0.963	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.030	0.010	19.817	1.533	1.533	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.782	0.903	14.370	35.480	35.480	0.000	0.000	0.000	0.000
251	A	254	VAL	0	0.011	0.008	15.269	2.036	2.036	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.834	-0.908	16.366	-33.210	-33.210	0.000	0.000	0.000	0.000
253	A	256	THR	0	-0.026	-0.042	18.221	-0.660	-0.660	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.017	0.033	18.748	0.542	0.542	0.000	0.000	0.000	0.000
255	A	258	VAL	0	-0.034	-0.042	14.671	-2.056	-2.056	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.032	0.002	16.860	1.894	1.894	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.927	0.943	15.474	29.384	29.384	0.000	0.000	0.000	0.000
258	A	261	VAL	0	-0.008	-0.004	18.310	1.078	1.078	0.000	0.000	0.000	0.000
259	A	262	GLY	0	-0.007	0.000	20.635	0.177	0.177	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.791	-0.876	21.422	-25.601	-25.601	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.867	0.926	24.164	19.582	19.582	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.021	-0.020	24.519	-0.296	-0.296	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.011	-0.003	27.207	0.717	0.717	0.000	0.000	0.000	0.000
264	A	267	PHE	0	0.005	-0.001	26.181	-0.840	-0.840	0.000	0.000	0.000	0.000
265	A	268	MET	0	0.010	0.036	30.156	0.908	0.908	0.000	0.000	0.000	0.000
266	A	269	PRO	0	0.002	-0.030	31.162	-0.616	-0.616	0.000	0.000	0.000	0.000
267	A	270	PRO	0	-0.063	-0.022	32.967	0.390	0.390	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.065	0.034	34.403	0.467	0.467	0.000	0.000	0.000	0.000
269	A	272	VAL	0	-0.032	-0.002	32.472	0.121	0.121	0.000	0.000	0.000	0.000
270	A	273	VAL	0	0.015	-0.009	31.608	-0.667	-0.667	0.000	0.000	0.000	0.000
271	A	274	GLY	0	0.004	-0.001	30.160	0.407	0.407	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.935	-0.953	27.359	-20.246	-20.246	0.000	0.000	0.000	0.000
273	A	276	VAL	0	-0.005	0.007	20.888	0.164	0.164	0.000	0.000	0.000	0.000
274	A	277	ARG	1	0.922	0.959	23.909	20.856	20.856	0.000	0.000	0.000	0.000
275	A	278	SER	0	0.011	-0.001	20.457	0.046	0.046	0.000	0.000	0.000	0.000
276	A	279	ILE	0	0.018	0.014	15.590	0.723	0.723	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.873	-0.928	15.718	-33.181	-33.181	0.000	0.000	0.000	0.000
278	A	281	MET	0	0.047	0.048	9.664	0.798	0.798	0.000	0.000	0.000	0.000
279	A	282	HIS	0	-0.029	-0.033	11.160	-0.924	-0.924	0.000	0.000	0.000	0.000
280	A	283	TYR	0	0.035	0.014	13.454	-2.252	-2.252	0.000	0.000	0.000	0.000
281	A	284	GLN	0	-0.063	-0.018	10.206	-3.076	-3.076	0.000	0.000	0.000	0.000
282	A	285	GLN	0	0.013	-0.010	13.501	0.511	0.511	0.000	0.000	0.000	0.000
283	A	286	LEU	0	-0.018	-0.004	10.183	-2.261	-2.261	0.000	0.000	0.000	0.000
284	A	287	GLN	0	0.017	-0.004	13.977	3.267	3.267	0.000	0.000	0.000	0.000
285	A	288	GLN	0	-0.060	-0.044	10.735	4.762	4.762	0.000	0.000	0.000	0.000
286	A	289	ALA	0	0.005	0.010	12.605	-2.349	-2.349	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.822	-0.905	9.603	-48.577	-48.577	0.000	0.000	0.000	0.000
288	A	291	PRO	0	-0.020	-0.008	12.990	-1.147	-1.147	0.000	0.000	0.000	0.000
289	A	292	GLY	0	0.021	0.002	12.066	-3.349	-3.349	0.000	0.000	0.000	0.000
290	A	293	ASP	-1	-0.850	-0.911	9.842	-54.183	-54.183	0.000	0.000	0.000	0.000
291	A	294	ASN	0	-0.056	-0.059	12.278	5.024	5.024	0.000	0.000	0.000	0.000
292	A	295	ILE	0	0.009	0.003	14.330	-1.328	-1.328	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.014	0.013	16.590	1.928	1.928	0.000	0.000	0.000	0.000
294	A	297	PHE	0	0.006	-0.013	18.925	-0.907	-0.907	0.000	0.000	0.000	0.000
295	A	298	ALA	0	0.020	0.011	21.217	1.131	1.131	0.000	0.000	0.000	0.000
296	A	299	VAL	0	-0.010	0.000	24.410	-0.041	-0.041	0.000	0.000	0.000	0.000
297	A	300	ARG	1	0.883	0.935	27.275	20.390	20.390	0.000	0.000	0.000	0.000
298	A	301	GLY	0	0.034	0.006	30.171	-0.072	-0.072	0.000	0.000	0.000	0.000
299	A	302	VAL	0	0.030	0.032	30.771	0.383	0.383	0.000	0.000	0.000	0.000
300	A	303	SER	0	0.006	-0.005	32.901	-0.306	-0.306	0.000	0.000	0.000	0.000
301	A	304	LYS	1	0.885	0.916	30.712	19.662	19.662	0.000	0.000	0.000	0.000
302	A	305	SER	0	-0.061	-0.023	33.193	-0.071	-0.071	0.000	0.000	0.000	0.000
303	A	306	ASP	-1	-0.835	-0.913	34.200	-16.900	-16.900	0.000	0.000	0.000	0.000
304	A	307	ILE	0	-0.040	-0.008	28.704	-0.134	-0.134	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.834	0.901	31.018	18.262	18.262	0.000	0.000	0.000	0.000
306	A	309	ARG	1	0.884	0.933	27.122	22.012	22.012	0.000	0.000	0.000	0.000
307	A	310	GLY	0	-0.021	-0.012	28.215	0.807	0.807	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.796	-0.882	29.736	-18.567	-18.567	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.021	-0.026	25.441	-0.933	-0.933	0.000	0.000	0.000	0.000
310	A	313	ALA	0	-0.006	0.010	24.093	0.841	0.841	0.000	0.000	0.000	0.000
311	A	314	GLY	0	0.062	0.014	24.739	-0.836	-0.836	0.000	0.000	0.000	0.000
312	A	315	HIS	0	-0.049	-0.032	21.664	0.852	0.852	0.000	0.000	0.000	0.000
313	A	316	LEU	0	-0.011	-0.022	26.731	0.336	0.336	0.000	0.000	0.000	0.000
314	A	317	ASP	-1	-0.798	-0.883	27.992	-20.850	-20.850	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.788	0.902	24.600	23.035	23.035	0.000	0.000	0.000	0.000
316	A	319	PRO	0	0.034	0.034	28.183	-0.863	-0.863	0.000	0.000	0.000	0.000
317	A	320	PRO	0	-0.029	-0.028	27.202	0.065	0.065	0.000	0.000	0.000	0.000
318	A	321	THR	0	-0.005	-0.020	29.657	0.735	0.735	0.000	0.000	0.000	0.000
319	A	322	VAL	0	-0.003	-0.008	32.776	-0.240	-0.240	0.000	0.000	0.000	0.000
320	A	323	ALA	0	-0.007	-0.003	35.346	0.326	0.326	0.000	0.000	0.000	0.000
321	A	324	GLU	-1	-0.826	-0.894	37.533	-14.031	-14.031	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.854	-0.938	40.710	-13.772	-13.772	0.000	0.000	0.000	0.000
323	A	326	PHE	0	-0.004	-0.001	36.381	-0.331	-0.331	0.000	0.000	0.000	0.000
324	A	327	GLU	-1	-0.812	-0.867	38.685	-14.898	-14.898	0.000	0.000	0.000	0.000
325	A	328	ALA	0	0.017	-0.002	36.492	-0.622	-0.622	0.000	0.000	0.000	0.000
326	A	329	ARG	1	0.971	1.008	33.464	18.246	18.246	0.000	0.000	0.000	0.000
327	A	330	ILE	0	-0.015	-0.013	36.019	-0.550	-0.550	0.000	0.000	0.000	0.000
328	A	331	PHE	0	-0.038	-0.022	36.177	0.312	0.312	0.000	0.000	0.000	0.000
329	A	332	VAL	0	0.009	0.019	37.543	-0.386	-0.386	0.000	0.000	0.000	0.000
330	A	333	ILE	0	-0.029	-0.013	34.839	0.142	0.142	0.000	0.000	0.000	0.000
331	A	334	TRP	0	0.006	-0.028	38.474	0.175	0.175	0.000	0.000	0.000	0.000
332	A	335	HIS	0	0.069	0.020	41.191	-0.088	-0.088	0.000	0.000	0.000	0.000
333	A	336	PRO	0	-0.040	-0.006	44.193	0.128	0.128	0.000	0.000	0.000	0.000
334	A	337	SER	0	-0.007	-0.009	47.345	0.343	0.343	0.000	0.000	0.000	0.000
335	A	338	ALA	0	-0.006	0.006	48.427	-0.065	-0.065	0.000	0.000	0.000	0.000
336	A	339	ILE	0	-0.045	-0.010	42.875	-0.038	-0.038	0.000	0.000	0.000	0.000
337	A	340	THR	0	0.056	0.015	47.201	0.038	0.038	0.000	0.000	0.000	0.000
338	A	341	VAL	0	0.025	0.005	47.904	-0.311	-0.311	0.000	0.000	0.000	0.000
339	A	342	GLY	0	-0.025	-0.007	48.320	0.250	0.250	0.000	0.000	0.000	0.000
340	A	343	TYR	0	-0.038	-0.043	42.175	-0.146	-0.146	0.000	0.000	0.000	0.000
341	A	344	THR	0	-0.031	-0.030	43.508	-0.156	-0.156	0.000	0.000	0.000	0.000
342	A	345	PRO	0	0.019	0.036	39.198	0.011	0.011	0.000	0.000	0.000	0.000
343	A	346	VAL	0	-0.004	-0.009	35.517	-0.099	-0.099	0.000	0.000	0.000	0.000
344	A	347	ILE	0	-0.006	0.007	33.395	-0.330	-0.330	0.000	0.000	0.000	0.000
345	A	348	HIS	0	-0.052	-0.043	30.192	-0.216	-0.216	0.000	0.000	0.000	0.000
346	A	349	VAL	0	0.039	0.009	28.915	-0.100	-0.100	0.000	0.000	0.000	0.000
347	A	350	HIS	0	0.054	0.026	25.094	-0.543	-0.543	0.000	0.000	0.000	0.000
348	A	351	THR	0	-0.009	-0.025	23.875	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	352	ALA	0	0.013	0.011	26.426	0.563	0.563	0.000	0.000	0.000	0.000
350	A	353	SER	0	-0.057	-0.037	30.260	-0.077	-0.077	0.000	0.000	0.000	0.000
351	A	354	VAL	0	-0.023	-0.019	33.130	0.358	0.358	0.000	0.000	0.000	0.000
352	A	355	SER	0	0.015	0.007	36.449	-0.167	-0.167	0.000	0.000	0.000	0.000
353	A	356	SER	0	0.007	0.010	38.270	0.003	0.003	0.000	0.000	0.000	0.000
354	A	357	ARG	1	0.947	0.991	40.782	12.991	12.991	0.000	0.000	0.000	0.000
355	A	358	ILE	0	0.015	0.011	42.693	-0.105	-0.105	0.000	0.000	0.000	0.000
356	A	359	ILE	0	-0.035	-0.023	44.793	0.395	0.395	0.000	0.000	0.000	0.000
357	A	360	GLU	-1	-0.794	-0.898	46.267	-12.764	-12.764	0.000	0.000	0.000	0.000
358	A	361	ILE	0	0.005	0.005	45.598	-0.442	-0.442	0.000	0.000	0.000	0.000
359	A	362	LYS	1	0.890	0.944	44.003	14.381	14.381	0.000	0.000	0.000	0.000
360	A	363	ALA	0	0.026	0.014	45.665	0.287	0.287	0.000	0.000	0.000	0.000
361	A	364	LYS	1	0.869	0.943	45.313	12.666	12.666	0.000	0.000	0.000	0.000
362	A	365	LEU	0	-0.038	-0.023	40.599	0.083	0.083	0.000	0.000	0.000	0.000
363	A	366	ASP	-1	-0.695	-0.836	43.170	-14.571	-14.571	0.000	0.000	0.000	0.000
364	A	367	PRO	0	-0.068	-0.040	39.911	-0.411	-0.411	0.000	0.000	0.000	0.000
365	A	368	LYS	1	0.814	0.903	37.773	15.678	15.678	0.000	0.000	0.000	0.000
366	A	369	THR	0	-0.023	-0.029	39.067	-0.235	-0.235	0.000	0.000	0.000	0.000
367	A	370	GLY	0	-0.034	-0.008	40.076	-0.138	-0.138	0.000	0.000	0.000	0.000
368	A	371	GLN	0	0.032	0.017	40.906	0.196	0.196	0.000	0.000	0.000	0.000
369	A	372	VAL	0	-0.011	-0.008	44.546	-0.073	-0.073	0.000	0.000	0.000	0.000
370	A	373	VAL	0	-0.041	-0.017	47.039	0.184	0.184	0.000	0.000	0.000	0.000
371	A	374	GLU	-1	-0.902	-0.964	49.073	-11.788	-11.788	0.000	0.000	0.000	0.000
372	A	375	GLN	0	0.027	0.007	49.406	-0.501	-0.501	0.000	0.000	0.000	0.000
373	A	376	ASN	0	-0.055	-0.029	50.361	0.296	0.296	0.000	0.000	0.000	0.000
374	A	377	PRO	0	-0.028	0.018	48.426	0.198	0.198	0.000	0.000	0.000	0.000
375	A	378	GLN	0	0.006	-0.002	51.379	-0.135	-0.135	0.000	0.000	0.000	0.000
376	A	379	PHE	0	-0.050	-0.030	49.970	-0.077	-0.077	0.000	0.000	0.000	0.000
377	A	380	LEU	0	-0.020	0.003	43.591	-0.067	-0.067	0.000	0.000	0.000	0.000
378	A	381	LYS	1	0.948	0.959	46.108	13.237	13.237	0.000	0.000	0.000	0.000
379	A	382	ALA	0	0.005	0.000	42.822	-0.273	-0.273	0.000	0.000	0.000	0.000
380	A	383	GLY	0	-0.009	-0.005	41.927	0.287	0.287	0.000	0.000	0.000	0.000
381	A	384	ASP	-1	-0.793	-0.887	42.879	-13.441	-13.441	0.000	0.000	0.000	0.000
382	A	385	ALA	0	-0.020	-0.016	40.205	-0.429	-0.429	0.000	0.000	0.000	0.000
383	A	386	ALA	0	0.004	0.004	40.798	0.444	0.444	0.000	0.000	0.000	0.000
384	A	387	ILE	0	0.008	0.016	40.044	-0.549	-0.549	0.000	0.000	0.000	0.000
385	A	388	VAL	0	-0.015	-0.013	40.494	0.456	0.456	0.000	0.000	0.000	0.000
386	A	389	ARG	1	0.812	0.877	41.540	13.265	13.265	0.000	0.000	0.000	0.000
387	A	390	PHE	0	0.003	-0.013	38.606	0.292	0.292	0.000	0.000	0.000	0.000
388	A	391	LYS	1	0.880	0.935	41.326	14.092	14.092	0.000	0.000	0.000	0.000
389	A	392	PRO	0	-0.030	-0.004	38.466	0.131	0.131	0.000	0.000	0.000	0.000
390	A	393	VAL	0	-0.030	-0.019	40.742	0.320	0.320	0.000	0.000	0.000	0.000
391	A	394	LYS	1	0.925	0.973	36.400	17.268	17.268	0.000	0.000	0.000	0.000
392	A	395	PRO	0	0.050	0.021	37.878	-0.225	-0.225	0.000	0.000	0.000	0.000
393	A	396	LEU	0	0.009	-0.010	32.699	-0.254	-0.254	0.000	0.000	0.000	0.000
394	A	397	VAL	0	0.023	0.026	29.352	0.261	0.261	0.000	0.000	0.000	0.000
395	A	398	VAL	0	-0.019	-0.012	30.784	-0.376	-0.376	0.000	0.000	0.000	0.000
396	A	399	GLU	-1	-0.701	-0.811	27.526	-20.282	-20.282	0.000	0.000	0.000	0.000
397	A	400	LYS	1	0.909	0.950	30.414	17.561	17.561	0.000	0.000	0.000	0.000
398	A	401	PHE	0	-0.020	-0.008	26.930	-0.806	-0.806	0.000	0.000	0.000	0.000
399	A	402	SER	0	-0.026	-0.024	27.586	-0.698	-0.698	0.000	0.000	0.000	0.000
400	A	403	GLU	-1	-0.923	-0.945	27.409	-20.288	-20.288	0.000	0.000	0.000	0.000
401	A	404	ILE	0	0.025	0.001	23.202	-1.140	-1.140	0.000	0.000	0.000	0.000
402	A	405	PRO	0	0.026	0.027	23.015	0.250	0.250	0.000	0.000	0.000	0.000
403	A	406	GLN	0	-0.030	-0.027	19.464	1.743	1.743	0.000	0.000	0.000	0.000
404	A	407	LEU	0	-0.026	-0.018	23.909	0.119	0.119	0.000	0.000	0.000	0.000
405	A	408	GLY	0	0.061	0.029	26.920	0.951	0.951	0.000	0.000	0.000	0.000
406	A	409	ARG	1	0.790	0.907	23.915	25.323	25.323	0.000	0.000	0.000	0.000
407	A	410	PHE	0	0.019	0.004	28.378	-0.346	-0.346	0.000	0.000	0.000	0.000
408	A	411	ALA	0	0.015	0.014	30.574	0.286	0.286	0.000	0.000	0.000	0.000
409	A	412	MET	0	-0.033	-0.007	32.304	0.139	0.139	0.000	0.000	0.000	0.000
410	A	413	ARG	1	0.805	0.869	32.606	18.136	18.136	0.000	0.000	0.000	0.000
411	A	414	ASP	-1	-0.771	-0.869	36.836	-14.463	-14.463	0.000	0.000	0.000	0.000
412	A	415	MET	0	-0.012	-0.005	40.359	-0.155	-0.155	0.000	0.000	0.000	0.000
413	A	416	ASN	0	-0.010	-0.001	36.567	-0.333	-0.333	0.000	0.000	0.000	0.000
414	A	417	ARG	1	0.883	0.953	37.592	15.227	15.227	0.000	0.000	0.000	0.000
415	A	418	THR	0	-0.004	-0.039	33.151	-0.196	-0.196	0.000	0.000	0.000	0.000
416	A	419	VAL	0	-0.033	-0.004	36.022	0.216	0.216	0.000	0.000	0.000	0.000
417	A	420	GLY	0	0.005	-0.005	36.748	0.336	0.336	0.000	0.000	0.000	0.000
418	A	421	ILE	0	-0.026	-0.001	31.985	-0.491	-0.491	0.000	0.000	0.000	0.000
419	A	422	GLY	0	0.039	0.011	32.669	0.646	0.646	0.000	0.000	0.000	0.000
420	A	423	ILE	0	-0.045	-0.002	30.139	-0.722	-0.722	0.000	0.000	0.000	0.000
421	A	424	VAL	0	0.000	0.016	31.942	0.631	0.631	0.000	0.000	0.000	0.000
422	A	425	THR	0	-0.091	-0.087	33.168	-0.592	-0.592	0.000	0.000	0.000	0.000
423	A	426	ASP	-1	-0.820	-0.913	35.631	-16.451	-16.451	0.000	0.000	0.000	0.000
424	A	427	VAL	0	-0.017	-0.012	33.572	0.051	0.051	0.000	0.000	0.000	0.000
425	A	428	LYS	1	0.884	0.958	36.836	14.025	14.025	0.000	0.000	0.000	0.000
426	A	429	PRO	0	0.004	-0.019	36.823	-0.064	-0.064	0.000	0.000	0.000	0.000
427	A	430	ALA	-1	-0.944	-0.951	38.615	-14.909	-14.909	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)