FMO DATABASE

FMODB ID: 2M31R

Calculation Name: 4FEY-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate

Ligand 3-letter code: ADP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4FEY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NF76

Base Structure: X-ray

Registration Date: 2025-10-05

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	392
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6055312.882481
FMO2-HF: Nuclear repulsion	5909926.329706
FMO2-HF: Total energy	-145386.552775
FMO2-MP2: Total energy	-145815.981391

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:1:MET)

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

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.
-106.165	-97.777	3.345	-6.062	-5.672	-0.073

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.815 / q_NPA : 0.896

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	3	PHE	0	0.018	0.021	2.688	1.196	5.807	0.340	-2.451	-2.500	-0.018
4	A	4	LEU	0	0.059	0.039	2.053	-37.678	-34.410	3.005	-3.543	-2.730	-0.055
5	A	5	THR	0	-0.059	-0.057	3.558	3.407	3.657	0.002	-0.052	-0.201	0.000
168	A	168	THR	0	-0.025	-0.034	4.567	-5.400	-5.349	-0.001	-0.001	-0.049	0.000
172	A	172	GLN	0	-0.035	-0.018	4.010	5.322	5.530	-0.001	-0.015	-0.192	0.000
6	A	6	LEU	0	0.050	0.004	5.950	3.304	3.304	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.929	0.968	8.315	29.928	29.928	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.853	-0.884	5.386	-51.940	-51.940	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.016	-0.014	8.669	1.479	1.479	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.845	-0.919	11.621	-16.478	-16.478	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.007	-0.016	13.418	0.309	0.309	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.858	0.925	16.854	13.938	13.938	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.878	-0.932	20.407	-12.619	-12.619	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.845	0.944	18.065	16.431	16.431	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.863	0.936	21.240	12.107	12.107	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.007	-0.003	16.003	-0.554	-0.554	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.021	0.014	17.963	0.486	0.486	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.010	-0.004	15.220	-1.323	-1.323	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.816	0.904	15.838	16.867	16.867	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.059	0.015	16.009	-1.339	-1.339	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.853	-0.942	18.324	-14.389	-14.389	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.034	0.008	20.242	0.154	0.154	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.030	0.022	23.482	1.037	1.037	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.008	0.002	25.486	-0.099	-0.099	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.007	0.015	27.862	0.210	0.210	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.016	0.010	31.320	0.077	0.077	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.961	0.975	33.930	8.267	8.267	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.887	-0.942	37.728	-7.693	-7.693	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.006	0.009	37.752	0.080	0.080	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.930	0.961	36.040	7.803	7.803	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.017	0.010	30.437	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.054	-0.046	33.016	0.161	0.161	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.012	-0.001	28.939	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.942	0.964	28.146	9.804	9.804	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.068	0.044	24.284	-0.402	-0.402	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.842	0.913	21.630	13.296	13.296	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.021	-0.006	21.467	-0.608	-0.608	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.914	-0.971	22.449	-12.391	-12.391	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.004	0.000	18.484	-0.446	-0.446	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.025	0.011	17.543	-1.057	-1.057	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.010	0.011	18.442	-0.439	-0.439	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.000	-0.005	15.816	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.034	-0.042	14.148	-0.968	-0.968	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.012	-0.008	15.651	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.029	0.012	19.081	0.611	0.611	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.034	0.025	12.941	-0.393	-0.393	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.012	-0.002	15.027	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.062	-0.019	17.569	0.619	0.619	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.921	-0.962	19.403	-14.514	-14.514	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.102	-0.042	15.797	-0.110	-0.110	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.001	0.002	19.257	0.197	0.197	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.036	0.025	19.914	0.267	0.267	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.040	-0.029	20.896	0.649	0.649	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.002	0.005	19.847	-0.469	-0.469	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.027	0.011	20.979	0.833	0.833	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.025	-0.006	20.103	-0.805	-0.805	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.036	0.015	19.367	0.961	0.961	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.021	-0.003	20.645	-0.988	-0.988	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.003	0.025	21.224	0.310	0.310	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.002	0.018	24.981	-0.253	-0.253	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.013	0.008	27.883	0.319	0.319	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.862	0.928	28.869	8.933	8.933	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.034	0.035	30.330	0.309	0.309	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.021	-0.011	32.456	-0.333	-0.333	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.865	-0.933	29.061	-11.168	-11.168	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.010	-0.004	32.975	0.220	0.220	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.933	-0.958	35.096	-7.944	-7.944	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.057	-0.051	34.405	-0.195	-0.195	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.789	-0.901	35.525	-8.253	-8.253	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.011	-0.004	35.641	-0.190	-0.190	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.069	-0.044	36.549	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.006	-0.014	31.947	-0.238	-0.238	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.003	-0.014	31.541	-0.386	-0.386	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.012	-0.019	26.110	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.849	-0.898	30.227	-8.842	-8.842	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.013	-0.025	32.929	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.013	0.004	26.657	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.003	0.006	28.767	-0.282	-0.282	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.851	0.916	29.788	8.817	8.817	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.030	0.011	30.206	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.009	0.001	24.150	-0.153	-0.153	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.049	-0.038	27.903	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.917	-0.962	30.266	-9.362	-9.362	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.046	-0.019	26.104	0.067	0.067	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.034	-0.011	23.754	-0.148	-0.148	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.035	-0.009	27.473	0.168	0.168	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.951	0.981	24.671	12.831	12.831	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.006	0.012	29.879	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.013	-0.001	27.234	-0.366	-0.366	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.821	0.900	29.512	10.926	10.926	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.011	-0.018	29.377	-0.317	-0.317	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.046	0.035	29.378	0.346	0.346	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.881	0.925	30.556	8.542	8.542	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.865	-0.927	33.171	-9.376	-9.376	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.012	-0.029	24.491	-0.272	-0.272	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.007	-0.008	27.130	-0.347	-0.347	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.893	-0.932	29.578	-9.522	-9.522	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.028	0.018	30.244	0.050	0.050	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.005	0.000	26.132	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.873	-0.914	28.450	-10.163	-10.163	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.088	-0.053	25.066	0.145	0.145	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.933	0.976	27.757	9.664	9.664	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.045	0.011	24.852	-0.139	-0.139	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.019	0.013	24.550	0.469	0.469	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.877	-0.934	26.013	-10.269	-10.269	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.023	0.009	23.815	-0.618	-0.618	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.044	-0.018	25.183	0.636	0.636	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.034	0.006	24.944	-0.781	-0.781	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.009	-0.005	25.015	0.478	0.478	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.688	-0.814	27.016	-10.016	-10.016	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.052	-0.040	27.388	-0.769	-0.769	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.039	0.006	22.988	0.267	0.267	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.798	0.894	22.535	13.236	13.236	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.062	0.042	28.167	0.213	0.213	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.007	0.018	27.150	0.607	0.607	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.038	-0.004	29.380	-0.267	-0.267	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.016	0.019	29.002	-0.068	-0.068	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.741	-0.846	23.166	-14.331	-14.331	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.834	0.899	24.493	10.314	10.314	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.942	0.969	25.428	10.397	10.397	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.008	0.001	21.490	-0.449	-0.449	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.007	0.011	23.548	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.803	-0.882	23.676	-13.448	-13.448	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.913	-0.958	25.612	-10.594	-10.594	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.045	0.035	25.732	-0.270	-0.270	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.065	-0.051	21.895	-0.457	-0.457	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.923	0.975	22.609	11.633	11.633	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.853	0.930	24.745	9.908	9.908	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.010	-0.001	21.337	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.002	-0.010	20.861	-0.242	-0.242	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.073	-0.039	21.840	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.022	0.000	23.742	0.245	0.245	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.048	-0.043	21.559	0.181	0.181	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.844	-0.910	19.359	-14.436	-14.436	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.017	-0.013	13.550	-0.809	-0.809	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.010	-0.006	13.236	0.679	0.679	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.038	0.014	11.410	-2.068	-2.068	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.037	0.004	11.225	2.610	2.610	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.725	-0.869	11.002	-26.704	-26.704	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.015	0.007	13.324	0.638	0.638	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.066	0.024	11.764	0.254	0.254	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.009	0.000	14.231	0.378	0.378	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.120	-0.069	17.003	1.247	1.247	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.060	0.026	12.974	0.283	0.283	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.019	0.001	15.076	-1.087	-1.087	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.779	0.878	17.356	15.345	15.345	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.048	0.030	18.633	-0.639	-0.639	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.036	0.022	19.460	0.757	0.757	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.023	0.026	19.981	-0.806	-0.806	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.004	-0.042	20.478	-0.744	-0.744	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.053	-0.031	16.703	-0.435	-0.435	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.004	-0.015	15.221	-1.072	-1.072	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.034	0.015	16.698	-0.353	-0.353	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.001	-0.002	16.889	0.024	0.024	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.005	-0.005	13.439	-0.150	-0.150	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.853	0.923	15.184	13.977	13.977	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.095	-0.080	17.701	0.423	0.423	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.017	0.017	15.353	0.554	0.554	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.011	0.002	16.920	-0.700	-0.700	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.015	0.014	12.024	-0.970	-0.970	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.011	0.006	11.556	1.030	1.030	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.077	-0.020	7.708	-2.077	-2.077	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.007	-0.003	5.942	3.304	3.304	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.043	0.009	7.902	-0.270	-0.270	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.004	0.003	9.111	-3.739	-3.739	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.001	0.004	10.351	-1.177	-1.177	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.042	-0.012	8.264	-0.289	-0.289	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.010	-0.002	7.015	-3.908	-3.908	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.752	-0.814	9.539	-19.707	-19.707	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.010	-0.009	5.644	0.879	0.879	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.016	0.003	7.791	2.181	2.181	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.013	0.002	10.837	1.504	1.504	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.879	-0.940	5.713	-38.902	-38.902	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.906	0.964	8.865	26.454	26.454	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.030	0.014	10.803	1.559	1.559	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.028	-0.012	12.670	1.151	1.151	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.824	0.900	7.297	31.388	31.388	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.050	-0.041	10.462	0.409	0.409	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.035	0.053	12.476	-0.416	-0.416	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.889	0.952	14.666	14.815	14.815	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.926	0.969	16.040	14.236	14.236	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.032	-0.024	19.664	-0.040	-0.040	0.000	0.000	0.000	0.000
185	A	185	MET	0	0.002	0.012	18.098	-0.340	-0.340	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.033	0.010	21.048	0.520	0.520	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.013	0.012	21.882	-0.476	-0.476	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.001	0.002	23.234	0.589	0.589	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.003	-0.009	24.485	-0.408	-0.408	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.049	0.040	26.995	0.448	0.448	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.011	-0.035	29.053	-0.395	-0.395	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.004	-0.004	31.609	0.174	0.174	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.937	0.976	32.858	9.041	9.041	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.074	0.042	31.589	-0.382	-0.382	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.043	-0.068	30.516	-0.496	-0.496	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.106	-0.060	29.166	-0.339	-0.339	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.884	0.946	25.594	11.255	11.255	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.038	0.041	26.285	-0.406	-0.406	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.008	-0.014	23.144	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.011	-0.003	21.520	-0.414	-0.414	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.008	0.006	22.805	-0.283	-0.283	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.013	-0.004	24.868	0.092	0.092	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.034	-0.013	17.117	-0.207	-0.207	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.012	-0.021	19.097	-0.553	-0.553	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.032	-0.009	21.530	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.878	-0.942	20.012	-14.020	-14.020	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.799	0.904	16.025	15.893	15.893	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.071	-0.031	19.405	-0.526	-0.526	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.752	-0.862	21.937	-13.006	-13.006	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.031	-0.010	24.651	0.570	0.570	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.005	0.000	24.824	-0.579	-0.579	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.039	0.016	26.973	0.437	0.437	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.009	0.014	28.503	-0.343	-0.343	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.026	0.006	31.115	0.232	0.232	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.024	0.006	32.996	-0.118	-0.118	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.042	0.021	35.673	0.158	0.158	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.072	-0.018	29.969	0.110	0.110	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.037	0.016	34.151	0.108	0.108	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.013	0.004	35.767	0.170	0.170	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.023	-0.020	36.396	0.234	0.234	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.005	-0.014	31.735	0.041	0.041	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.023	0.017	37.213	0.122	0.122	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.927	0.969	40.458	7.001	7.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.045	-0.020	38.437	0.149	0.149	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.938	-0.977	38.669	-7.930	-7.930	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.036	-0.012	41.817	0.159	0.159	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.035	-0.011	42.627	0.230	0.230	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.880	-0.948	46.022	-6.498	-6.498	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.030	-0.024	42.838	-0.097	-0.097	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.012	0.024	46.121	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.022	-0.006	47.860	-0.104	-0.104	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.005	-0.022	42.746	-0.113	-0.113	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.045	-0.008	37.809	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.006	-0.034	38.973	-0.147	-0.147	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.734	-0.835	35.070	-8.983	-8.983	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.041	0.014	39.266	0.038	0.038	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.888	-0.945	39.543	-7.992	-7.992	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.023	-0.013	33.627	-0.112	-0.112	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.017	0.021	36.895	-0.169	-0.169	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.010	0.023	38.855	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.838	-0.931	31.913	-9.781	-9.781	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.000	-0.004	34.046	-0.218	-0.218	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.003	-0.010	35.123	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.934	-0.969	33.872	-8.916	-8.916	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.074	-0.039	29.620	-0.246	-0.246	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.030	0.020	31.607	-0.228	-0.228	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.031	-0.010	34.076	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.875	0.936	29.218	10.119	10.119	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.020	0.012	29.383	-0.183	-0.183	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.954	0.974	30.452	8.138	8.138	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.071	-0.036	31.886	0.095	0.095	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.030	-0.012	25.681	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.034	-0.002	27.661	-0.280	-0.280	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.051	-0.011	25.938	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.022	-0.023	28.431	0.462	0.462	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.032	0.014	29.530	-0.332	-0.332	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.044	-0.015	30.927	0.287	0.287	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.015	0.011	34.005	-0.109	-0.109	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.043	-0.023	36.388	0.120	0.120	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.057	0.030	38.881	0.172	0.172	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.816	-0.878	41.754	-7.233	-7.233	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.013	0.007	41.445	-0.247	-0.247	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.826	0.912	41.079	7.768	7.768	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.007	-0.009	44.191	-0.143	-0.143	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.026	0.017	46.870	0.083	0.083	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.855	0.898	48.598	5.914	5.914	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.869	-0.896	49.711	-6.182	-6.182	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.005	-0.006	40.507	-0.114	-0.114	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.052	-0.066	46.277	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.934	-0.966	44.808	-7.039	-7.039	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.021	-0.013	46.165	0.105	0.105	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.006	0.026	47.770	0.144	0.144	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.032	-0.024	48.454	-0.129	-0.129	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.005	0.008	46.315	0.014	0.014	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.035	-0.013	48.203	0.109	0.109	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.024	-0.011	45.960	-0.141	-0.141	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.791	0.882	47.073	6.343	6.343	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.880	0.926	44.906	6.736	6.736	0.000	0.000	0.000	0.000
279	A	279	VAL	0	-0.019	-0.007	42.474	0.092	0.092	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.026	-0.024	45.446	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.878	-0.925	48.716	-6.165	-6.165	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.025	-0.003	46.318	0.094	0.094	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.009	-0.007	49.800	0.094	0.094	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.053	0.005	51.316	-0.088	-0.088	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.874	-0.923	51.697	-5.926	-5.926	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.866	-0.905	49.544	-6.199	-6.199	0.000	0.000	0.000	0.000
287	A	287	MET	0	-0.029	-0.005	45.060	-0.105	-0.105	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.026	0.003	41.043	0.039	0.039	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.034	-0.013	41.171	-0.154	-0.154	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.757	-0.884	38.317	-8.440	-8.440	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.007	0.022	35.591	0.157	0.157	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.022	0.015	39.514	0.100	0.100	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.016	-0.031	40.599	-0.195	-0.195	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.921	-0.953	41.316	-7.144	-7.144	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.016	-0.039	37.887	-0.183	-0.183	0.000	0.000	0.000	0.000
296	A	296	GLN	0	0.026	0.015	36.600	-0.096	-0.096	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.899	0.968	35.776	7.137	7.137	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.075	0.047	34.725	-0.226	-0.226	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.018	0.001	31.120	-0.296	-0.296	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.016	0.004	31.102	-0.355	-0.355	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.992	-1.001	31.134	-8.631	-8.631	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.014	-0.002	29.375	-0.267	-0.267	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.016	0.011	25.989	-0.421	-0.421	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.945	0.984	26.284	8.756	8.756	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.088	-0.048	26.924	-0.068	-0.068	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.019	-0.004	22.838	-0.233	-0.233	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.025	-0.024	18.635	0.015	0.015	0.000	0.000	0.000	0.000
308	A	308	THR	0	-0.063	-0.031	16.052	-1.135	-1.135	0.000	0.000	0.000	0.000
309	A	309	ILE	0	0.019	0.009	18.745	0.598	0.598	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.027	-0.008	17.225	-0.842	-0.842	0.000	0.000	0.000	0.000
311	A	311	TRP	0	-0.007	-0.014	20.191	0.467	0.467	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.022	-0.035	22.309	-0.145	-0.145	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.042	0.030	24.256	0.257	0.257	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.023	0.009	28.017	-0.124	-0.124	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.006	-0.019	31.389	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.031	0.017	33.962	0.216	0.216	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.028	-0.007	35.878	-0.281	-0.281	0.000	0.000	0.000	0.000
318	A	318	PHE	0	0.043	0.010	32.422	0.192	0.192	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.884	-0.944	35.428	-8.808	-8.808	0.000	0.000	0.000	0.000
320	A	320	PHE	0	-0.003	0.001	38.784	0.180	0.180	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.807	-0.900	41.387	-7.767	-7.767	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.059	-0.045	42.621	-0.094	-0.094	0.000	0.000	0.000	0.000
323	A	323	PHE	0	-0.046	-0.033	41.316	0.064	0.064	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.034	0.031	38.223	-0.241	-0.241	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.866	-0.941	37.575	-8.045	-8.045	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.037	0.013	37.187	-0.142	-0.142	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.020	-0.019	32.086	-0.302	-0.302	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.873	0.977	32.982	7.630	7.630	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.011	-0.014	33.617	-0.183	-0.183	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.012	0.003	29.079	-0.173	-0.173	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.003	-0.025	29.162	-0.434	-0.434	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.020	-0.010	28.922	-0.280	-0.280	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.004	0.004	29.805	-0.147	-0.147	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.025	-0.016	23.952	-0.289	-0.289	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.003	-0.002	25.121	-0.334	-0.334	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.064	-0.042	26.427	0.077	0.077	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.031	-0.007	24.263	-0.096	-0.096	0.000	0.000	0.000	0.000
338	A	338	HIS	0	-0.039	-0.023	21.874	-0.403	-0.403	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.008	0.022	19.861	-0.637	-0.637	0.000	0.000	0.000	0.000
340	A	340	PHE	0	-0.045	-0.023	13.104	-0.617	-0.617	0.000	0.000	0.000	0.000
341	A	341	SER	0	0.065	0.026	17.085	-0.067	-0.067	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.025	-0.011	14.926	-0.450	-0.450	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.026	0.018	18.319	0.649	0.649	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.052	0.020	19.643	-0.794	-0.794	0.000	0.000	0.000	0.000
345	A	345	GLY	0	-0.005	0.011	21.385	0.474	0.474	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.007	-0.005	24.349	0.065	0.065	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.822	-0.913	27.516	-10.144	-10.144	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.051	-0.038	24.183	0.334	0.334	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.009	0.005	23.126	-0.031	-0.031	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.054	0.024	26.699	0.163	0.163	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.002	0.006	29.709	0.332	0.332	0.000	0.000	0.000	0.000
352	A	352	ILE	0	-0.042	-0.023	24.352	0.132	0.132	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-1.003	-1.003	28.545	-10.854	-10.854	0.000	0.000	0.000	0.000
354	A	354	LYS	1	0.791	0.886	30.757	8.520	8.520	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.017	-0.033	32.128	0.358	0.358	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.005	0.012	31.617	0.046	0.046	0.000	0.000	0.000	0.000
357	A	357	ILE	0	-0.021	-0.001	26.784	-0.117	-0.117	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.961	0.972	24.765	11.292	11.292	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.925	-0.967	23.313	-12.486	-12.486	0.000	0.000	0.000	0.000
360	A	360	GLN	0	-0.055	-0.024	22.658	-0.056	-0.056	0.000	0.000	0.000	0.000
361	A	361	VAL	0	-0.029	0.000	20.664	-0.109	-0.109	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.033	-0.012	16.183	-0.356	-0.356	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.073	-0.072	14.214	-1.358	-1.358	0.000	0.000	0.000	0.000
364	A	364	ILE	0	0.022	0.017	17.525	0.593	0.593	0.000	0.000	0.000	0.000
365	A	365	SER	0	-0.030	-0.038	16.547	-0.031	-0.031	0.000	0.000	0.000	0.000
366	A	366	THR	0	-0.005	-0.013	18.246	0.925	0.925	0.000	0.000	0.000	0.000
367	A	367	ALA	0	-0.065	-0.025	17.587	0.534	0.534	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.034	0.014	19.586	0.435	0.435	0.000	0.000	0.000	0.000
369	A	369	GLY	0	-0.006	-0.018	20.619	-0.340	-0.340	0.000	0.000	0.000	0.000
370	A	370	ALA	0	-0.004	0.011	15.785	-0.116	-0.116	0.000	0.000	0.000	0.000
371	A	371	PHE	0	0.076	0.033	16.218	-0.867	-0.867	0.000	0.000	0.000	0.000
372	A	372	LEU	0	0.005	0.006	17.354	-0.254	-0.254	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.799	-0.906	18.162	-15.245	-15.245	0.000	0.000	0.000	0.000
374	A	374	PHE	0	0.003	-0.003	9.443	-0.541	-0.541	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.030	0.013	15.398	-0.341	-0.341	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.876	-0.920	17.882	-13.207	-13.207	0.000	0.000	0.000	0.000
377	A	377	GLY	0	-0.012	0.009	15.749	0.395	0.395	0.000	0.000	0.000	0.000
378	A	378	LYS	1	0.802	0.892	16.204	13.576	13.576	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.850	0.908	11.705	22.710	22.710	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.031	0.019	12.539	1.040	1.040	0.000	0.000	0.000	0.000
381	A	381	PRO	0	0.017	0.012	12.810	-1.795	-1.795	0.000	0.000	0.000	0.000
382	A	382	ALA	0	0.002	0.000	13.378	-0.794	-0.794	0.000	0.000	0.000	0.000
383	A	383	ILE	0	0.005	0.002	7.430	-1.745	-1.745	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.808	-0.886	8.780	-30.840	-30.840	0.000	0.000	0.000	0.000
385	A	385	ILE	0	0.012	0.013	10.873	-1.014	-1.014	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.015	0.007	7.333	-0.144	-0.144	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.849	0.919	6.102	32.460	32.460	0.000	0.000	0.000	0.000
388	A	388	GLU	-1	-0.881	-0.937	7.911	-19.874	-19.874	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.851	0.924	10.805	21.211	21.211	0.000	0.000	0.000	0.000
390	A	390	ALA	0	-0.008	0.001	6.457	-0.175	-0.175	0.000	0.000	0.000	0.000
391	A	391	ILE	0	-0.062	-0.015	8.354	-0.094	-0.094	0.000	0.000	0.000	0.000
392	A	392	ARG	0	-0.044	-0.018	11.084	5.066	5.066	0.000	0.000	0.000	0.000

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