FMO DATABASE

FMODB ID: 39V6L

Calculation Name: 3NNK-A-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

ligand 3-letter code: LLP

PDB ID: 3NNK

Chain ID: A

ChEMBL ID:

UniProt ID: B5B0L4

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	411
LigandResidueName
LigandFragmentNumber	0
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7220557.975826
FMO2-HF: Nuclear repulsion	7055653.099445
FMO2-HF: Total energy	-164904.876381
FMO2-MP2: Total energy	-165372.581651

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A: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.
2.223	-0.638	3.716	4.644	-5.5	-0.024

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 : 0 / q_Mulliken : -0.014 / q_NPA : 0.010

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	ILE	0	0.023	-0.006	2.748	3.669	-0.268	0.635	5.622	-2.320	-0.011
4	A	4	THR	0	-0.060	-0.056	4.574	-0.479	-0.309	-0.001	-0.016	-0.153	0.000
5	A	5	GLN	0	-0.038	-0.010	4.873	0.119	0.119	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.058	-0.022	2.566	-1.870	-0.964	3.082	-0.962	-3.027	-0.013
7	A	7	SER	0	-0.015	0.001	6.135	0.392	0.392	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.006	0.004	9.714	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.013	-0.002	11.794	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.009	-0.010	13.340	0.136	0.136	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.009	0.019	15.772	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.007	0.006	17.597	0.038	0.038	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.001	-0.006	20.378	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.897	0.945	23.371	0.387	0.387	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.011	0.016	25.810	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.010	-0.007	24.357	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.012	0.016	28.677	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.056	0.037	30.004	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.029	-0.030	29.845	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.036	0.014	28.907	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.010	-0.007	23.270	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.019	-0.007	26.594	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.015	-0.003	26.441	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.014	0.011	26.157	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.738	-0.868	28.032	-0.149	-0.149	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.040	0.007	28.329	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.816	0.903	29.143	0.122	0.122	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.045	0.032	27.395	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.031	-0.020	23.472	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.904	0.939	24.957	0.153	0.153	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.027	0.037	26.939	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.041	-0.018	22.866	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.081	-0.051	22.928	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.010	0.007	23.943	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.037	-0.011	25.004	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.022	0.001	22.267	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.016	-0.011	26.508	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.030	0.018	28.323	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.010	-0.024	29.227	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.013	-0.031	30.667	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.858	-0.918	32.865	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.020	0.005	34.797	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.020	0.017	34.548	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.001	0.014	29.562	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.020	-0.031	33.578	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.035	-0.012	36.501	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.002	-0.016	32.971	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.003	0.006	33.218	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.027	0.011	35.702	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.823	-0.884	37.622	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.011	-0.001	33.504	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.027	0.008	36.800	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.043	-0.014	39.371	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.024	-0.015	37.212	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.005	-0.039	33.428	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.822	0.912	39.268	0.025	0.025	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.029	0.025	42.946	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.051	-0.035	38.202	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.033	-0.028	36.944	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.753	0.865	42.277	0.056	0.056	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.056	-0.054	43.461	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.900	-0.958	46.306	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.025	-0.003	44.640	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.964	0.990	44.189	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.035	-0.025	40.710	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.022	0.020	39.526	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.032	-0.003	35.816	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.029	-0.005	30.229	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.045	0.028	29.216	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.770	-0.877	25.192	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.028	0.009	24.317	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.080	-0.061	23.466	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.036	-0.052	26.018	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.802	0.831	26.523	0.137	0.137	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.013	0.016	26.920	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.057	0.033	29.081	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.074	-0.029	32.145	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.905	-0.967	30.058	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.015	0.016	32.089	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.004	-0.002	33.768	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.035	-0.019	36.485	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.032	-0.006	33.562	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.019	0.009	36.833	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.015	-0.010	38.904	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.075	-0.029	39.657	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.803	0.877	41.325	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.031	-0.035	41.613	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.007	0.005	43.707	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.795	-0.863	44.910	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.817	0.918	45.766	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.026	0.012	42.479	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.021	-0.006	45.847	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.007	-0.005	41.131	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.008	0.001	44.494	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.045	-0.018	40.811	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.025	0.008	41.857	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.033	0.011	39.268	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.914	0.939	30.006	0.108	0.108	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.049	-0.033	30.473	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.081	0.049	35.776	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.032	0.006	36.702	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.089	-0.039	30.917	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.017	0.014	34.732	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.020	0.001	37.380	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.777	-0.859	33.480	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.010	0.011	32.070	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.056	0.031	34.970	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.878	0.915	35.300	0.027	0.027	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.795	0.883	29.788	0.032	0.032	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.038	-0.009	35.539	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.886	0.959	37.742	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.057	0.040	40.466	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.875	-0.924	42.960	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.043	-0.027	40.865	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.045	-0.031	44.318	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.014	-0.021	43.275	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.040	-0.011	46.504	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.896	-0.951	43.329	-0.060	-0.060	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.008	0.007	46.428	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.016	0.018	45.906	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	TRP	0	0.001	0.000	36.811	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.014	-0.005	43.937	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.928	-0.972	44.734	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.041	-0.033	46.291	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.003	0.003	45.653	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.029	0.009	50.245	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.027	0.008	53.558	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.835	-0.925	54.545	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.002	0.012	52.656	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.018	0.004	49.762	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.764	-0.842	52.494	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.823	-0.913	55.853	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.076	-0.032	51.662	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.029	0.006	51.965	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.811	0.886	54.080	0.028	0.028	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.896	0.968	52.661	0.028	0.028	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.017	0.015	50.586	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.894	0.954	53.580	0.018	0.018	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.020	0.002	48.976	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.900	0.954	45.951	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.007	0.004	43.636	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.013	0.000	46.721	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.002	-0.005	40.300	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.007	-0.010	42.438	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.008	0.004	38.154	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.059	0.043	40.581	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.056	0.004	39.514	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.761	-0.837	36.916	-0.103	-0.103	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.017	-0.023	33.257	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.128	-0.067	34.864	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.032	0.012	35.929	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.074	-0.042	37.659	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.016	0.025	39.839	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.002	-0.016	41.777	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.001	-0.018	44.154	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.017	-0.018	46.139	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.042	0.016	44.254	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.018	-0.004	48.834	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.898	-0.959	51.964	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.034	-0.017	48.697	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.095	0.055	51.204	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.856	-0.905	51.884	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.035	-0.012	53.704	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.069	-0.035	50.652	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.883	0.926	53.099	0.029	0.029	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.814	0.893	55.588	0.028	0.028	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.148	-0.106	55.797	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.856	-0.904	54.491	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.004	0.026	50.293	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.005	0.000	46.270	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.010	-0.010	46.914	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.043	-0.003	36.755	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.019	-0.015	41.429	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.743	-0.829	35.243	-0.088	-0.088	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.069	0.020	37.673	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.128	-0.084	32.555	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.020	-0.005	33.675	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.026	-0.038	35.289	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.075	0.035	36.997	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.022	0.004	37.716	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.011	-0.008	39.538	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.048	-0.046	40.566	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.020	0.011	43.269	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.017	0.003	41.410	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.807	-0.879	45.248	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.011	-0.023	44.285	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.739	-0.841	46.664	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.034	-0.011	49.607	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	TRP	0	-0.061	-0.047	46.329	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.009	-0.005	50.533	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.041	-0.009	44.302	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.750	-0.852	46.170	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.006	0.001	40.757	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.010	0.004	39.150	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.045	0.042	34.402	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.005	-0.007	34.709	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.089	0.033	30.647	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.036	0.006	27.569	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.050	-0.039	26.445	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	LLP	-1	-0.696	-0.694	27.076	-0.163	-0.163	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.035	-0.018	31.950	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.003	0.013	32.455	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.002	0.028	30.579	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.053	-0.002	28.280	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.007	-0.011	23.433	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.001	-0.006	22.155	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.010	-0.003	22.425	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.046	-0.024	23.735	0.014	0.014	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.021	-0.010	27.253	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.032	0.010	30.628	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.018	-0.011	33.745	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.025	-0.030	36.606	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.034	0.011	39.552	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.013	-0.022	42.807	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.013	-0.006	46.326	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.791	0.880	48.783	0.019	0.019	0.000	0.000	0.000	0.000
217	A	217	MET	0	0.025	0.007	43.135	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.829	-0.896	44.670	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.911	-0.939	45.689	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.013	0.002	46.219	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.008	-0.010	40.494	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.759	0.847	42.141	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.800	0.883	45.471	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.765	0.895	40.649	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.851	0.930	41.758	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	226	CYS	0	-0.048	-0.038	39.894	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.023	-0.005	38.715	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.821	-0.930	32.875	0.087	0.087	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.949	-0.975	36.342	0.085	0.085	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.014	-0.008	34.068	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.080	-0.043	33.874	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.753	0.861	36.793	-0.059	-0.059	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.013	-0.024	40.185	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.868	-0.939	43.584	0.053	0.053	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.026	-0.011	46.441	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	HIS	0	-0.038	-0.008	40.915	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.811	0.888	45.601	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.770	-0.843	43.349	0.041	0.041	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.012	0.008	45.614	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.920	-0.965	47.529	0.016	0.016	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.787	-0.875	47.022	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.845	-0.913	43.270	0.022	0.022	0.000	0.000	0.000	0.000
243	A	243	MET	0	0.060	0.027	38.606	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.012	0.021	36.298	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.073	-0.069	36.220	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.021	-0.029	30.589	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	ASN	0	0.079	0.042	30.145	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.070	-0.038	25.052	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.008	-0.025	28.116	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.766	-0.868	32.672	0.016	0.016	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.028	-0.004	34.791	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.013	0.013	37.124	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	MET	0	0.008	0.019	34.744	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.038	-0.012	33.062	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.032	-0.016	35.676	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.800	-0.875	38.874	0.018	0.018	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.066	-0.008	30.985	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	TRP	0	-0.004	-0.051	32.320	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.005	0.016	37.340	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.061	-0.049	40.229	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.864	-0.922	41.312	0.031	0.031	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.807	0.915	36.777	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.037	0.041	36.190	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.009	0.014	30.981	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.038	0.018	31.163	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	HIS	1	0.817	0.887	27.155	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.005	0.000	25.393	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.839	-0.927	26.102	-0.027	-0.027	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.056	0.026	23.816	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.017	-0.009	25.148	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.028	0.014	21.565	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.004	0.003	23.881	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.020	0.022	25.530	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.021	-0.015	26.942	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.011	0.003	27.419	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.042	0.010	28.348	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.849	0.911	30.862	0.061	0.061	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.797	-0.865	31.459	-0.083	-0.083	0.000	0.000	0.000	0.000
279	A	279	CYS	0	-0.069	-0.024	30.627	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.048	0.027	33.508	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.816	0.869	35.668	0.081	0.081	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.054	-0.034	33.755	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.023	0.014	36.475	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.027	-0.014	39.595	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	GLN	0	-0.048	-0.012	40.638	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.846	-0.864	40.903	-0.097	-0.097	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.037	0.022	43.315	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.022	0.003	41.861	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.816	-0.886	44.244	-0.062	-0.062	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.012	-0.004	46.053	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.064	0.047	42.235	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.021	0.001	42.551	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.003	-0.002	44.193	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.701	0.804	37.895	0.109	0.109	0.000	0.000	0.000	0.000
295	A	295	HIS	0	-0.011	-0.026	38.068	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.915	0.955	42.007	0.075	0.075	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.035	0.004	45.203	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	HIS	0	0.040	0.034	41.127	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.071	0.043	41.677	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.861	-0.934	42.561	-0.089	-0.089	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.034	-0.008	44.252	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.002	-0.003	39.034	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.001	0.000	43.080	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.900	0.944	45.272	0.085	0.085	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.009	0.012	45.392	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.007	-0.022	40.542	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	GLN	0	0.005	-0.003	44.696	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.028	-0.011	48.251	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.092	-0.027	41.676	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	GLY	0	-0.025	-0.002	46.912	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.036	-0.018	42.118	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.882	-0.940	46.147	-0.098	-0.098	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.033	-0.030	44.070	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	PHE	0	-0.043	-0.032	41.867	0.004	0.004	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.030	0.019	44.076	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.793	-0.894	45.706	-0.066	-0.066	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.041	0.005	46.538	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.853	0.936	48.766	0.060	0.060	0.000	0.000	0.000	0.000
319	A	319	HIS	1	0.834	0.903	47.577	0.066	0.066	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.905	0.973	43.132	0.095	0.095	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.051	0.009	37.723	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.019	-0.029	42.736	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.008	-0.022	36.485	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.004	-0.014	35.817	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.022	0.019	38.208	0.009	0.009	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.050	0.035	38.479	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.025	-0.012	39.058	0.007	0.007	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.007	0.001	39.682	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.046	-0.008	35.886	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.038	0.045	40.357	0.005	0.005	0.000	0.000	0.000	0.000
331	A	331	GLN	0	-0.008	-0.009	40.921	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.006	0.001	42.760	0.005	0.005	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.010	-0.013	38.453	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	334	ASN	0	0.042	0.019	33.308	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.065	0.025	35.342	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.782	-0.875	29.559	-0.232	-0.232	0.000	0.000	0.000	0.000
337	A	337	GLN	0	-0.012	-0.005	30.457	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.044	0.012	32.018	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.812	0.893	27.237	0.242	0.242	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.855	0.932	25.631	0.350	0.350	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.012	0.009	28.310	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	342	MET	0	-0.032	-0.009	30.874	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.018	0.017	23.324	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.918	-0.975	24.309	-0.427	-0.427	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.896	-0.952	26.708	-0.306	-0.306	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.020	-0.017	30.038	0.015	0.015	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.011	0.018	27.105	0.004	0.004	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.039	-0.037	28.086	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.939	-0.966	24.738	-0.310	-0.310	0.000	0.000	0.000	0.000
350	A	350	ILE	0	0.002	0.004	28.499	0.017	0.017	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.042	0.004	29.889	-0.013	-0.013	0.000	0.000	0.000	0.000
352	A	352	THR	0	-0.018	-0.016	29.260	0.012	0.012	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.006	-0.010	31.843	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	PHE	0	0.001	-0.008	26.982	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.039	0.019	32.374	0.009	0.009	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.005	-0.001	34.707	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	357	LEU	0	0.023	0.009	36.842	0.003	0.003	0.000	0.000	0.000	0.000
358	A	358	HIS	0	0.038	0.039	30.728	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	359	GLY	0	-0.029	-0.017	34.695	0.005	0.005	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.864	0.922	36.290	0.123	0.123	0.000	0.000	0.000	0.000
361	A	361	VAL	0	0.032	0.028	37.711	0.004	0.004	0.000	0.000	0.000	0.000
362	A	362	TRP	0	-0.002	0.022	33.859	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.790	0.863	30.886	0.167	0.167	0.000	0.000	0.000	0.000
364	A	364	ILE	0	0.029	0.018	33.605	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.011	0.001	34.523	0.011	0.011	0.000	0.000	0.000	0.000
366	A	366	THR	0	-0.042	-0.028	35.155	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.002	0.020	33.160	0.013	0.013	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.102	0.051	34.030	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	369	TYR	0	-0.036	-0.008	31.479	0.009	0.009	0.000	0.000	0.000	0.000
370	A	370	ASN	0	0.012	-0.022	30.345	0.003	0.003	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.012	0.021	34.526	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.812	0.860	33.184	0.176	0.176	0.000	0.000	0.000	0.000
373	A	373	LYS	1	1.002	1.002	39.425	0.107	0.107	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.830	-0.895	36.549	-0.158	-0.158	0.000	0.000	0.000	0.000
375	A	375	CYS	0	0.014	0.036	34.912	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	376	VAL	0	0.041	0.044	36.960	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	377	MET	0	-0.009	-0.007	39.883	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	THR	0	-0.003	0.001	34.731	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	379	THR	0	-0.016	-0.025	35.563	-0.009	-0.009	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.028	-0.010	37.074	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.021	-0.021	39.976	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	382	ALA	0	-0.012	0.012	35.268	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	LEU	0	0.013	-0.003	37.037	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.822	-0.920	38.435	-0.126	-0.126	0.000	0.000	0.000	0.000
385	A	385	ALA	0	-0.018	-0.001	38.640	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	VAL	0	-0.018	-0.011	34.692	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	LEU	0	0.003	-0.002	37.841	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	ASN	0	0.006	0.001	40.746	0.007	0.007	0.000	0.000	0.000	0.000
389	A	389	TYR	0	-0.029	0.002	35.792	0.006	0.006	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.059	-0.041	35.946	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	391	LYS	1	0.820	0.910	40.122	0.163	0.163	0.000	0.000	0.000	0.000
392	A	392	PHE	0	0.040	0.022	43.289	0.006	0.006	0.000	0.000	0.000	0.000
393	A	393	PRO	0	-0.013	-0.015	44.915	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	394	THR	0	0.002	0.007	45.320	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	THR	0	0.006	-0.004	48.595	0.001	0.001	0.000	0.000	0.000	0.000
396	A	396	GLN	0	0.019	0.008	48.646	0.002	0.002	0.000	0.000	0.000	0.000
397	A	397	GLY	0	0.018	0.014	48.173	0.004	0.004	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.005	-0.005	49.166	0.002	0.002	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.024	0.018	45.213	0.002	0.002	0.000	0.000	0.000	0.000
400	A	400	MET	0	-0.013	-0.002	42.909	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	GLN	0	-0.057	-0.032	46.911	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.044	0.023	49.466	0.003	0.003	0.000	0.000	0.000	0.000
403	A	403	ALA	0	0.039	0.023	45.855	0.003	0.003	0.000	0.000	0.000	0.000
404	A	404	TRP	0	-0.023	-0.030	46.269	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.778	-0.862	49.787	-0.080	-0.080	0.000	0.000	0.000	0.000
406	A	406	HIS	0	-0.022	0.028	47.524	0.006	0.006	0.000	0.000	0.000	0.000
407	A	407	TYR	0	-0.025	-0.065	43.362	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.836	0.906	49.803	0.084	0.084	0.000	0.000	0.000	0.000
409	A	409	SER	0	-0.013	-0.025	53.219	0.004	0.004	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.882	-0.932	50.437	-0.080	-0.080	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.777	0.897	49.738	0.083	0.083	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:1:MET)